From 6e1c12d19351708c01d6909385064e2181ddee5d Mon Sep 17 00:00:00 2001 From: Peter Rose Date: Thu, 6 Jul 2017 00:04:57 -0700 Subject: [PATCH] Implemented reading of mmCIF 5.0 changes in the _pdbx_database_status category and the new dbx_audit_revision_history. The deposition, release, and modification dates are read from these categories if available. This commit resolved #678. Note, code that sets and gets the release date is commented out until the PdbHeader supports release date. --- .../structure/io/mmcif/ChemCompConsumer.java | 12 + .../structure/io/mmcif/MMcifConsumer.java | 2 + .../structure/io/mmcif/MetalBondConsumer.java | 12 + .../io/mmcif/SimpleMMcifConsumer.java | 64 + .../structure/io/mmcif/SimpleMMcifParser.java | 33 +- .../mmcif/model/PdbxAuditRevisionHistory.java | 46 + .../io/mmcif/model/PdbxDatabaseStatus.java | 81 + .../io/mmcif/TestMmcifV5Changes.java | 60 + .../src/test/resources/1stp_v50.cif | 2155 +++++++++++++++++ 9 files changed, 2463 insertions(+), 2 deletions(-) create mode 100644 biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/model/PdbxAuditRevisionHistory.java create mode 100644 biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/model/PdbxDatabaseStatus.java create mode 100644 biojava-structure/src/test/java/org/biojava/nbio/structure/io/mmcif/TestMmcifV5Changes.java create mode 100644 biojava-structure/src/test/resources/1stp_v50.cif diff --git a/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/ChemCompConsumer.java b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/ChemCompConsumer.java index 285108df1c..6c983e245c 100644 --- a/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/ChemCompConsumer.java +++ b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/ChemCompConsumer.java @@ -310,6 +310,18 @@ public void newStructSite(StructSite site) { public void newEntityPoly(EntityPoly entityPoly) { + } + + @Override + public void newPdbxAuditRevisionHistory(PdbxAuditRevisionHistory history) { + // TODO Auto-generated method stub + + } + + @Override + public void newPdbxDatabaseStatus(PdbxDatabaseStatus status) { + // TODO Auto-generated method stub + } } diff --git a/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/MMcifConsumer.java b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/MMcifConsumer.java index a412ecc82b..9284c2ad31 100644 --- a/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/MMcifConsumer.java +++ b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/MMcifConsumer.java @@ -68,6 +68,8 @@ public interface MMcifConsumer { public void newStructRefSeqDif(StructRefSeqDif sref); public void newStructSite(StructSite sref); public void newStructSiteGen(StructSiteGen sref); + public void newPdbxAuditRevisionHistory(PdbxAuditRevisionHistory history); + public void newPdbxDatabaseStatus(PdbxDatabaseStatus status); public void newPdbxPolySeqScheme(PdbxPolySeqScheme ppss); public void newPdbxNonPolyScheme(PdbxNonPolyScheme ppss); public void newPdbxEntityNonPoly(PdbxEntityNonPoly pen); diff --git a/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/MetalBondConsumer.java b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/MetalBondConsumer.java index 2fc14afc18..bf3a6a3dfd 100644 --- a/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/MetalBondConsumer.java +++ b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/MetalBondConsumer.java @@ -259,4 +259,16 @@ public FileParsingParameters getFileParsingParameters() { public Map> getDefinitions(){ return definitions; } + + @Override + public void newPdbxAuditRevisionHistory(PdbxAuditRevisionHistory history) { + // TODO Auto-generated method stub + + } + + @Override + public void newPdbxDatabaseStatus(PdbxDatabaseStatus status) { + // TODO Auto-generated method stub + + } } diff --git a/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/SimpleMMcifConsumer.java b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/SimpleMMcifConsumer.java index e8e4495921..d16917a261 100644 --- a/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/SimpleMMcifConsumer.java +++ b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/SimpleMMcifConsumer.java @@ -79,8 +79,10 @@ import org.biojava.nbio.structure.io.mmcif.model.EntitySrcNat; import org.biojava.nbio.structure.io.mmcif.model.EntitySrcSyn; import org.biojava.nbio.structure.io.mmcif.model.Exptl; +import org.biojava.nbio.structure.io.mmcif.model.PdbxAuditRevisionHistory; import org.biojava.nbio.structure.io.mmcif.model.PdbxChemCompDescriptor; import org.biojava.nbio.structure.io.mmcif.model.PdbxChemCompIdentifier; +import org.biojava.nbio.structure.io.mmcif.model.PdbxDatabaseStatus; import org.biojava.nbio.structure.io.mmcif.model.PdbxEntityNonPoly; import org.biojava.nbio.structure.io.mmcif.model.PdbxNonPolyScheme; import org.biojava.nbio.structure.io.mmcif.model.PdbxPolySeqScheme; @@ -1412,6 +1414,68 @@ public void newDatabasePDBrev(DatabasePDBrev dbrev) { structure.setPDBHeader(header); } + + @Override + public void newPdbxAuditRevisionHistory(PdbxAuditRevisionHistory history) { + + SimpleDateFormat dateFormat = new SimpleDateFormat("yyyy-MM-dd",Locale.US); + PDBHeader header = structure.getPDBHeader(); + + if ( header == null) { + header = new PDBHeader(); + } + + // first entry in revision history is the release date + if (history.getOrdinal().equals("1")){ + try { + Date releaseDate = dateFormat.parse(history.getRevision_date()); +// TODO uncomment when setRelDate method has been implemented + // header.setRelDate(releaseDate)); + } catch (ParseException e){ + logger.warn("Could not parse date string '{}', release date will be unavailable", history.getRevision_date()); + } + } else { + // all other dates are revision dates; + // since this method may be called multiple times, + // the last revision date will "stick" + try { + Date revisionDate = dateFormat.parse(history.getRevision_date()); + header.setModDate(revisionDate); + } catch (ParseException e){ + logger.warn("Could not parse date string '{}', revision date will be unavailable", history.getRevision_date()); + } + } + + structure.setPDBHeader(header); + } + + @Override + public void newPdbxDatabaseStatus(PdbxDatabaseStatus status) { + + // the deposition date field is only available in mmCIF 5.0 + + if (status.getRecvd_initial_deposition_date() == null) { + // skip this method for older mmCIF versions + return; + } + + SimpleDateFormat dateFormat = new SimpleDateFormat("yyyy-MM-dd",Locale.US); + PDBHeader header = structure.getPDBHeader(); + + if (header == null) { + header = new PDBHeader(); + } + + // first entry in revision history is the release date + try { + Date depositionDate = dateFormat.parse(status.getRecvd_initial_deposition_date()); + header.setDepDate(depositionDate); + } catch (ParseException e){ + logger.warn("Could not parse date string '{}', deposition date will be unavailable", status.getRecvd_initial_deposition_date()); + } + + structure.setPDBHeader(header); + } @Override public void newDatabasePDBremark(DatabasePDBremark remark) { diff --git a/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/SimpleMMcifParser.java b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/SimpleMMcifParser.java index 7c31b9a25c..19968e431a 100644 --- a/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/SimpleMMcifParser.java +++ b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/SimpleMMcifParser.java @@ -59,8 +59,10 @@ import org.biojava.nbio.structure.io.mmcif.model.EntitySrcSyn; import org.biojava.nbio.structure.io.mmcif.model.Exptl; import org.biojava.nbio.structure.io.mmcif.model.IgnoreField; +import org.biojava.nbio.structure.io.mmcif.model.PdbxAuditRevisionHistory; import org.biojava.nbio.structure.io.mmcif.model.PdbxChemCompDescriptor; import org.biojava.nbio.structure.io.mmcif.model.PdbxChemCompIdentifier; +import org.biojava.nbio.structure.io.mmcif.model.PdbxDatabaseStatus; import org.biojava.nbio.structure.io.mmcif.model.PdbxEntityNonPoly; import org.biojava.nbio.structure.io.mmcif.model.PdbxNonPolyScheme; import org.biojava.nbio.structure.io.mmcif.model.PdbxPolySeqScheme; @@ -641,14 +643,28 @@ private void endLineChecks(String category,List loopFields, List triggerNewDatabasePDBrev(dbrev); - } else if ( category.equals("_database_PDB_rev_record")){ + } else if ( category.equals("_database_PDB_rev_record")) { DatabasePdbrevRecord dbrev = (DatabasePdbrevRecord) buildObject( DatabasePdbrevRecord.class.getName(), loopFields, lineData, loopWarnings); triggerNewDatabasePDBrevRecord(dbrev); - }else if ( category.equals("_database_PDB_remark")){ + } else if ( category.equals("_pdbx_audit_revision_history")) { + PdbxAuditRevisionHistory history = (PdbxAuditRevisionHistory) buildObject( + PdbxAuditRevisionHistory.class.getName(), + loopFields, lineData, loopWarnings); + + triggerNewPdbxAuditRevisionHistory(history); + + } else if ( category.equals("_pdbx_database_status")) { + PdbxDatabaseStatus status = (PdbxDatabaseStatus) buildObject( + PdbxDatabaseStatus.class.getName(), + loopFields, lineData, loopWarnings); + + triggerNewPdbxDatabaseStatus(status); + + }else if ( category.equals("_database_PDB_remark")) { DatabasePDBremark remark = (DatabasePDBremark) buildObject( DatabasePDBremark.class.getName(), loopFields, lineData, loopWarnings); @@ -1102,6 +1118,19 @@ private void triggerNewAuditAuthor(AuditAuthor aa){ c.newAuditAuthor(aa); } } + + private void triggerNewPdbxAuditRevisionHistory(PdbxAuditRevisionHistory history) { + for(MMcifConsumer c : consumers){ + c.newPdbxAuditRevisionHistory(history); + } + } + + private void triggerNewPdbxDatabaseStatus(PdbxDatabaseStatus status) { + for(MMcifConsumer c : consumers){ + c.newPdbxDatabaseStatus(status); + } + } + private void triggerNewDatabasePDBrev(DatabasePDBrev dbrev){ for(MMcifConsumer c : consumers){ c.newDatabasePDBrev(dbrev); diff --git a/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/model/PdbxAuditRevisionHistory.java b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/model/PdbxAuditRevisionHistory.java new file mode 100644 index 0000000000..1b3c521d2d --- /dev/null +++ b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/model/PdbxAuditRevisionHistory.java @@ -0,0 +1,46 @@ +package org.biojava.nbio.structure.io.mmcif.model; + +/** + * Bean to hold data for _pdbx_audit_revision_history mmCIF category. + * + * @author Peter Rose + * @since 5.0 + */ +public class PdbxAuditRevisionHistory extends AbstractBean { + private String ordinal; + private String data_content_type; + private String major_revision; + private String minor_revision; + private String revision_date; + + public String getOrdinal() { + return ordinal; + } + public void setOrdinal(String ordinal) { + this.ordinal = ordinal; + } + public String getData_content_type() { + return data_content_type; + } + public void setData_content_type(String data_content_type) { + this.data_content_type = data_content_type; + } + public String getMajor_revision() { + return major_revision; + } + public void setMajor_revision(String major_revision) { + this.major_revision = major_revision; + } + public String getMinor_revision() { + return minor_revision; + } + public void setMinor_revision(String minor_revision) { + this.minor_revision = minor_revision; + } + public String getRevision_date() { + return revision_date; + } + public void setRevision_date(String revision_date) { + this.revision_date = revision_date; + } +} diff --git a/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/model/PdbxDatabaseStatus.java b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/model/PdbxDatabaseStatus.java new file mode 100644 index 0000000000..15839ac912 --- /dev/null +++ b/biojava-structure/src/main/java/org/biojava/nbio/structure/io/mmcif/model/PdbxDatabaseStatus.java @@ -0,0 +1,81 @@ +package org.biojava.nbio.structure.io.mmcif.model; + +/** + * Bean to hold data for _pdbx_database_status mmCIF category. + * + * @author Peter Rose + * @since 5.0 + */ +public class PdbxDatabaseStatus extends AbstractBean { + private String status_code; + private String entry_id; + private String recvd_initial_deposition_date; + private String deposit_site; + private String process_site; + private String SG_entry; + private String pdb_format_compatible; + private String status_code_mr; + private String status_code_sf; + private String status_code_cs; + + public String getStatus_code() { + return status_code; + } + public void setStatus_code(String status_code) { + this.status_code = status_code; + } + public String getEntry_id() { + return entry_id; + } + public void setEntry_id(String entry_id) { + this.entry_id = entry_id; + } + public String getRecvd_initial_deposition_date() { + return recvd_initial_deposition_date; + } + public void setRecvd_initial_deposition_date(String recvd_initial_deposition_date) { + this.recvd_initial_deposition_date = recvd_initial_deposition_date; + } + public String getDeposit_site() { + return deposit_site; + } + public void setDeposit_site(String deposit_site) { + this.deposit_site = deposit_site; + } + public String getProcess_site() { + return process_site; + } + public void setProcess_site(String process_site) { + this.process_site = process_site; + } + public String getSG_entry() { + return SG_entry; + } + public void setSG_entry(String sG_entry) { + SG_entry = sG_entry; + } + public String getPdb_format_compatible() { + return pdb_format_compatible; + } + public void setPdb_format_compatible(String pdb_format_compatible) { + this.pdb_format_compatible = pdb_format_compatible; + } + public String getStatus_code_mr() { + return status_code_mr; + } + public void setStatus_code_mr(String status_code_mr) { + this.status_code_mr = status_code_mr; + } + public String getStatus_code_sf() { + return status_code_sf; + } + public void setStatus_code_sf(String status_code_sf) { + this.status_code_sf = status_code_sf; + } + public String getStatus_code_cs() { + return status_code_cs; + } + public void setStatus_code_cs(String status_code_cs) { + this.status_code_cs = status_code_cs; + } +} diff --git a/biojava-structure/src/test/java/org/biojava/nbio/structure/io/mmcif/TestMmcifV5Changes.java b/biojava-structure/src/test/java/org/biojava/nbio/structure/io/mmcif/TestMmcifV5Changes.java new file mode 100644 index 0000000000..742dfd7254 --- /dev/null +++ b/biojava-structure/src/test/java/org/biojava/nbio/structure/io/mmcif/TestMmcifV5Changes.java @@ -0,0 +1,60 @@ +package org.biojava.nbio.structure.io.mmcif; + +import static org.junit.Assert.*; + +import java.io.IOException; +import java.io.InputStream; +import java.text.ParseException; +import java.text.SimpleDateFormat; +import java.util.Date; +import java.util.Locale; + +import org.biojava.nbio.structure.Structure; +import org.biojava.nbio.structure.io.FileParsingParameters; +import org.biojava.nbio.structure.io.MMCIFFileReader; +import org.junit.Test; + +public class TestMmcifV5Changes { + + /** + * Test date related changes in mmCIF 5.0 format + * @throws IOException + * @throws ParseException + */ + + @Test + public void testReleaseDate() throws IOException, ParseException { + Structure s = getStructure("/1stp_v50.cif"); + SimpleDateFormat dateFormat = new SimpleDateFormat("yyyy-MM-dd",Locale.US); + Date releaseDate = dateFormat.parse("1992-10-15"); + // TODO uncomment the following line once getRelDate has been implemented + // assertEquals(releaseDate, s.getPDBHeader().getRelDate()); + } + + @Test + public void testDepositionDate() throws IOException, ParseException { + Structure s = getStructure("/1stp_v50.cif"); + SimpleDateFormat dateFormat = new SimpleDateFormat("yyyy-MM-dd",Locale.US); + Date depositionDate = dateFormat.parse("1992-03-12"); + assertEquals(depositionDate, s.getPDBHeader().getDepDate()); + + } + + @Test + public void testRevisionDate() throws IOException, ParseException { + Structure s = getStructure("/1stp_v50.cif"); + SimpleDateFormat dateFormat = new SimpleDateFormat("yyyy-MM-dd",Locale.US); + Date depositionDate = dateFormat.parse("2011-07-13"); + assertEquals(depositionDate, s.getPDBHeader().getModDate()); + + } + + private Structure getStructure(String fileName) throws IOException{ + InputStream inStream = this.getClass().getResourceAsStream(fileName); + assertNotNull(inStream); + + MMCIFFileReader reader = new MMCIFFileReader(); + + return reader.getStructure(inStream) ; + } +} diff --git a/biojava-structure/src/test/resources/1stp_v50.cif b/biojava-structure/src/test/resources/1stp_v50.cif new file mode 100644 index 0000000000..9889e7cc13 --- /dev/null +++ b/biojava-structure/src/test/resources/1stp_v50.cif @@ -0,0 +1,2155 @@ +data_1STP +# +_entry.id 1STP +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.279 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +PDB 1STP +WWPDB D_1000176512 +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1STP +_pdbx_database_status.recvd_initial_deposition_date 1992-03-12 +_pdbx_database_status.deposit_site ? +_pdbx_database_status.process_site ? +_pdbx_database_status.SG_entry . +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.status_code_sf ? +_pdbx_database_status.status_code_cs ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Weber, P.C.' 1 +'Salemme, F.R.' 2 +# +loop_ +_citation.id +_citation.title +_citation.journal_abbrev +_citation.journal_volume +_citation.page_first +_citation.page_last +_citation.year +_citation.journal_id_ASTM +_citation.country +_citation.journal_id_ISSN +_citation.journal_id_CSD +_citation.book_publisher +_citation.pdbx_database_id_PubMed +_citation.pdbx_database_id_DOI +primary 'Structural origins of high-affinity biotin binding to streptavidin.' Science 243 +85 88 1989 SCIEAS US 0036-8075 0038 ? 2911722 ? +1 'Crystallographic and Thermodynamic Comparison of Natural and Synthetic Ligands Bound to Streptavidin' J.Am.Chem.Soc. 114 +3197 ? 1992 JACSAT US 0002-7863 0004 ? ? ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +primary 'Weber, P.C.' 1 +primary 'Ohlendorf, D.H.' 2 +primary 'Wendoloski, J.J.' 3 +primary 'Salemme, F.R.' 4 +1 'Weber, P.C.' 5 +1 'Wendoloski, J.J.' 6 +1 'Pantoliano, M.W.' 7 +1 'Salemme, F.R.' 8 +# +_cell.entry_id 1STP +_cell.length_a 99.400 +_cell.length_b 99.400 +_cell.length_c 125.800 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 90.00 +_cell.Z_PDB 16 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 1STP +_symmetry.space_group_name_H-M 'I 41 2 2' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 98 +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.pdbx_ec +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.details +1 polymer man 'STREPTAVIDIN COMPLEX WITH BIOTIN' 16504.852 1 ? ? ? ? +2 non-polymer syn BIOTIN 244.311 1 ? ? ? ? +3 water nat water 18.015 84 ? ? ? ? +# +_entity_poly.entity_id 1 +_entity_poly.type 'polypeptide(L)' +_entity_poly.nstd_linkage no +_entity_poly.nstd_monomer no +_entity_poly.pdbx_seq_one_letter_code +;DPSKDSKAQVSAAEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWK +NNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ +; +_entity_poly.pdbx_seq_one_letter_code_can +;DPSKDSKAQVSAAEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWK +NNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ +; +_entity_poly.pdbx_strand_id A +_entity_poly.pdbx_target_identifier ? +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 ASP n +1 2 PRO n +1 3 SER n +1 4 LYS n +1 5 ASP n +1 6 SER n +1 7 LYS n +1 8 ALA n +1 9 GLN n +1 10 VAL n +1 11 SER n +1 12 ALA n +1 13 ALA n +1 14 GLU n +1 15 ALA n +1 16 GLY n +1 17 ILE n +1 18 THR n +1 19 GLY n +1 20 THR n +1 21 TRP n +1 22 TYR n +1 23 ASN n +1 24 GLN n +1 25 LEU n +1 26 GLY n +1 27 SER n +1 28 THR n +1 29 PHE n +1 30 ILE n +1 31 VAL n +1 32 THR n +1 33 ALA n +1 34 GLY n +1 35 ALA n +1 36 ASP n +1 37 GLY n +1 38 ALA n +1 39 LEU n +1 40 THR n +1 41 GLY n +1 42 THR n +1 43 TYR n +1 44 GLU n +1 45 SER n +1 46 ALA n +1 47 VAL n +1 48 GLY n +1 49 ASN n +1 50 ALA n +1 51 GLU n +1 52 SER n +1 53 ARG n +1 54 TYR n +1 55 VAL n +1 56 LEU n +1 57 THR n +1 58 GLY n +1 59 ARG n +1 60 TYR n +1 61 ASP n +1 62 SER n +1 63 ALA n +1 64 PRO n +1 65 ALA n +1 66 THR n +1 67 ASP n +1 68 GLY n +1 69 SER n +1 70 GLY n +1 71 THR n +1 72 ALA n +1 73 LEU n +1 74 GLY n +1 75 TRP n +1 76 THR n +1 77 VAL n +1 78 ALA n +1 79 TRP n +1 80 LYS n +1 81 ASN n +1 82 ASN n +1 83 TYR n +1 84 ARG n +1 85 ASN n +1 86 ALA n +1 87 HIS n +1 88 SER n +1 89 ALA n +1 90 THR n +1 91 THR n +1 92 TRP n +1 93 SER n +1 94 GLY n +1 95 GLN n +1 96 TYR n +1 97 VAL n +1 98 GLY n +1 99 GLY n +1 100 ALA n +1 101 GLU n +1 102 ALA n +1 103 ARG n +1 104 ILE n +1 105 ASN n +1 106 THR n +1 107 GLN n +1 108 TRP n +1 109 LEU n +1 110 LEU n +1 111 THR n +1 112 SER n +1 113 GLY n +1 114 THR n +1 115 THR n +1 116 GLU n +1 117 ALA n +1 118 ASN n +1 119 ALA n +1 120 TRP n +1 121 LYS n +1 122 SER n +1 123 THR n +1 124 LEU n +1 125 VAL n +1 126 GLY n +1 127 HIS n +1 128 ASP n +1 129 THR n +1 130 PHE n +1 131 THR n +1 132 LYS n +1 133 VAL n +1 134 LYS n +1 135 PRO n +1 136 SER n +1 137 ALA n +1 138 ALA n +1 139 SER n +1 140 ILE n +1 141 ASP n +1 142 ALA n +1 143 ALA n +1 144 LYS n +1 145 LYS n +1 146 ALA n +1 147 GLY n +1 148 VAL n +1 149 ASN n +1 150 ASN n +1 151 GLY n +1 152 ASN n +1 153 PRO n +1 154 LEU n +1 155 ASP n +1 156 ALA n +1 157 VAL n +1 158 GLN n +1 159 GLN n +# +_entity_src_gen.entity_id 1 +_entity_src_gen.pdbx_src_id 1 +_entity_src_gen.pdbx_alt_source_flag sample +_entity_src_gen.pdbx_seq_type ? +_entity_src_gen.pdbx_beg_seq_num ? +_entity_src_gen.pdbx_end_seq_num ? +_entity_src_gen.gene_src_common_name ? +_entity_src_gen.gene_src_genus Streptomyces +_entity_src_gen.pdbx_gene_src_gene ? +_entity_src_gen.gene_src_species ? +_entity_src_gen.gene_src_strain ? +_entity_src_gen.gene_src_tissue ? +_entity_src_gen.gene_src_tissue_fraction ? +_entity_src_gen.gene_src_details ? +_entity_src_gen.pdbx_gene_src_fragment ? +_entity_src_gen.pdbx_gene_src_scientific_name 'Streptomyces avidinii' +_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 1895 +_entity_src_gen.pdbx_gene_src_variant ? +_entity_src_gen.pdbx_gene_src_cell_line ? +_entity_src_gen.pdbx_gene_src_atcc ? +_entity_src_gen.pdbx_gene_src_organ ? +_entity_src_gen.pdbx_gene_src_organelle ? +_entity_src_gen.pdbx_gene_src_cell ? +_entity_src_gen.pdbx_gene_src_cellular_location ? +_entity_src_gen.host_org_common_name ? +_entity_src_gen.pdbx_host_org_scientific_name ? +_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id ? +_entity_src_gen.host_org_genus ? +_entity_src_gen.pdbx_host_org_gene ? +_entity_src_gen.pdbx_host_org_organ ? +_entity_src_gen.host_org_species ? +_entity_src_gen.pdbx_host_org_tissue ? +_entity_src_gen.pdbx_host_org_tissue_fraction ? +_entity_src_gen.pdbx_host_org_strain ? +_entity_src_gen.pdbx_host_org_variant ? +_entity_src_gen.pdbx_host_org_cell_line ? +_entity_src_gen.pdbx_host_org_atcc ? +_entity_src_gen.pdbx_host_org_culture_collection ? +_entity_src_gen.pdbx_host_org_cell ? +_entity_src_gen.pdbx_host_org_organelle ? +_entity_src_gen.pdbx_host_org_cellular_location ? +_entity_src_gen.pdbx_host_org_vector_type ? +_entity_src_gen.pdbx_host_org_vector ? +_entity_src_gen.host_org_details ? +_entity_src_gen.expression_system_id ? +_entity_src_gen.plasmid_name ? +_entity_src_gen.plasmid_details ? +_entity_src_gen.pdbx_description ? +# +_struct_ref.id 1 +_struct_ref.db_name UNP +_struct_ref.db_code SAV_STRAV +_struct_ref.entity_id 1 +_struct_ref.pdbx_db_accession P22629 +_struct_ref.pdbx_align_begin 1 +_struct_ref.pdbx_seq_one_letter_code +;MRKIVVAAIAVSLTTVSITASASADPSKDSKAQVSAAEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVL +TGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPS +AASIDAAKKAGVNNGNPLDAVQQ +; +_struct_ref.pdbx_db_isoform ? +# +_struct_ref_seq.align_id 1 +_struct_ref_seq.ref_id 1 +_struct_ref_seq.pdbx_PDB_id_code 1STP +_struct_ref_seq.pdbx_strand_id A +_struct_ref_seq.seq_align_beg 1 +_struct_ref_seq.pdbx_seq_align_beg_ins_code ? +_struct_ref_seq.seq_align_end 159 +_struct_ref_seq.pdbx_seq_align_end_ins_code ? +_struct_ref_seq.pdbx_db_accession P22629 +_struct_ref_seq.db_align_beg 25 +_struct_ref_seq.pdbx_db_align_beg_ins_code ? +_struct_ref_seq.db_align_end 183 +_struct_ref_seq.pdbx_db_align_end_ins_code ? +_struct_ref_seq.pdbx_auth_seq_align_beg 1 +_struct_ref_seq.pdbx_auth_seq_align_end 159 +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 +ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 +ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 +ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 +BTN non-polymer . BIOTIN ? 'C10 H16 N2 O3 S' 244.311 +GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 +GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 +GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 +HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 +HOH non-polymer . WATER ? 'H2 O' 18.015 +ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 +LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 +LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 +PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 +PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 +SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 +THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 +TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 +TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 +VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 +# +_exptl.entry_id 1STP +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number ? +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews 4.71 +_exptl_crystal.density_percent_sol 73.86 +_exptl_crystal.description ? +# +_diffrn.id 1 +_diffrn.crystal_id 1 +_diffrn.ambient_temp ? +_diffrn.ambient_temp_details ? +# +_refine.entry_id 1STP +_refine.ls_number_reflns_obs ? +_refine.ls_number_reflns_all ? +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F ? +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.ls_d_res_low ? +_refine.ls_d_res_high 2.6 +_refine.ls_percent_reflns_obs ? +_refine.ls_R_factor_obs 0.2200000 +_refine.ls_R_factor_all ? +_refine.ls_R_factor_R_work ? +_refine.ls_R_factor_R_free ? +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.ls_percent_reflns_R_free ? +_refine.ls_number_reflns_R_free ? +_refine.ls_number_parameters ? +_refine.ls_number_restraints ? +_refine.occupancy_min ? +_refine.occupancy_max ? +_refine.B_iso_mean ? +_refine.aniso_B[1][1] ? +_refine.aniso_B[2][2] ? +_refine.aniso_B[3][3] ? +_refine.aniso_B[1][2] ? +_refine.aniso_B[1][3] ? +_refine.aniso_B[2][3] ? +_refine.solvent_model_details ? +_refine.solvent_model_param_ksol ? +_refine.solvent_model_param_bsol ? +_refine.pdbx_ls_cross_valid_method ? +_refine.details ? +_refine.pdbx_starting_model ? +_refine.pdbx_method_to_determine_struct ? +_refine.pdbx_isotropic_thermal_model ? +_refine.pdbx_stereochemistry_target_values ? +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_R_Free_selection_details ? +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_overall_ESU_R_Free ? +_refine.overall_SU_ML ? +_refine.overall_SU_B ? +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_refine.correlation_coeff_Fo_to_Fc ? +_refine.correlation_coeff_Fo_to_Fc_free ? +_refine.pdbx_solvent_vdw_probe_radii ? +_refine.pdbx_solvent_ion_probe_radii ? +_refine.pdbx_solvent_shrinkage_radii ? +_refine.pdbx_overall_phase_error ? +_refine.overall_SU_R_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_Blow_DPI ? +_refine.pdbx_overall_SU_R_free_Blow_DPI ? +# +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.cycle_id LAST +_refine_hist.pdbx_number_atoms_protein 901 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +_refine_hist.pdbx_number_atoms_ligand 16 +_refine_hist.number_atoms_solvent 84 +_refine_hist.number_atoms_total 1001 +_refine_hist.d_res_high 2.6 +_refine_hist.d_res_low . +# +_struct.entry_id 1STP +_struct.title 'STRUCTURAL ORIGINS OF HIGH-AFFINITY BIOTIN BINDING TO STREPTAVIDIN' +_struct.pdbx_descriptor 'STREPTAVIDIN COMPLEX WITH BIOTIN' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1STP +_struct_keywords.pdbx_keywords 'BIOTIN BINDING PROTEIN' +_struct_keywords.text 'BIOTIN BINDING PROTEIN' +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 2 ? +C N N 3 ? +# +_struct_biol.id 1 +# +loop_ +_struct_conf.conf_type_id +_struct_conf.id +_struct_conf.pdbx_PDB_helix_id +_struct_conf.beg_label_comp_id +_struct_conf.beg_label_asym_id +_struct_conf.beg_label_seq_id +_struct_conf.pdbx_beg_PDB_ins_code +_struct_conf.end_label_comp_id +_struct_conf.end_label_asym_id +_struct_conf.end_label_seq_id +_struct_conf.pdbx_end_PDB_ins_code +_struct_conf.beg_auth_comp_id +_struct_conf.beg_auth_asym_id +_struct_conf.beg_auth_seq_id +_struct_conf.end_auth_comp_id +_struct_conf.end_auth_asym_id +_struct_conf.end_auth_seq_id +_struct_conf.pdbx_PDB_helix_class +_struct_conf.details +_struct_conf.pdbx_PDB_helix_length +HELX_P HELX_P1 1 ALA A 13 ? THR A 18 ? ALA A 13 THR A 18 1 ? 6 +HELX_P HELX_P2 2 THR A 115 ? LYS A 121 ? THR A 115 LYS A 121 5 ? 7 +# +_struct_conf_type.id HELX_P +_struct_conf_type.criteria ? +_struct_conf_type.reference ? +# +_struct_sheet.id A +_struct_sheet.type ? +_struct_sheet.number_strands 9 +_struct_sheet.details ? +# +loop_ +_struct_sheet_order.sheet_id +_struct_sheet_order.range_id_1 +_struct_sheet_order.range_id_2 +_struct_sheet_order.offset +_struct_sheet_order.sense +A 1 2 ? anti-parallel +A 2 3 ? anti-parallel +A 3 4 ? anti-parallel +A 4 5 ? anti-parallel +A 5 6 ? anti-parallel +A 6 7 ? anti-parallel +A 7 8 ? anti-parallel +A 8 9 ? anti-parallel +# +loop_ +_struct_sheet_range.sheet_id +_struct_sheet_range.id +_struct_sheet_range.beg_label_comp_id +_struct_sheet_range.beg_label_asym_id +_struct_sheet_range.beg_label_seq_id +_struct_sheet_range.pdbx_beg_PDB_ins_code +_struct_sheet_range.end_label_comp_id +_struct_sheet_range.end_label_asym_id +_struct_sheet_range.end_label_seq_id +_struct_sheet_range.pdbx_end_PDB_ins_code +_struct_sheet_range.beg_auth_comp_id +_struct_sheet_range.beg_auth_asym_id +_struct_sheet_range.beg_auth_seq_id +_struct_sheet_range.end_auth_comp_id +_struct_sheet_range.end_auth_asym_id +_struct_sheet_range.end_auth_seq_id +A 1 GLY A 19 ? ASN A 23 ? GLY A 19 ASN A 23 +A 2 THR A 28 ? ALA A 33 ? THR A 28 ALA A 33 +A 3 ALA A 38 ? GLU A 44 ? ALA A 38 GLU A 44 +A 4 TYR A 54 ? TYR A 60 ? TYR A 54 TYR A 60 +A 5 THR A 71 ? LYS A 80 ? THR A 71 LYS A 80 +A 6 ASN A 85 ? VAL A 97 ? ASN A 85 VAL A 97 +A 7 ARG A 103 ? SER A 112 ? ARG A 103 SER A 112 +A 8 THR A 123 ? THR A 131 ? THR A 123 THR A 131 +A 9 GLY A 19 ? ASN A 23 ? GLY A 19 ASN A 23 +# +loop_ +_pdbx_struct_sheet_hbond.sheet_id +_pdbx_struct_sheet_hbond.range_id_1 +_pdbx_struct_sheet_hbond.range_id_2 +_pdbx_struct_sheet_hbond.range_1_label_atom_id +_pdbx_struct_sheet_hbond.range_1_label_comp_id +_pdbx_struct_sheet_hbond.range_1_label_asym_id +_pdbx_struct_sheet_hbond.range_1_label_seq_id +_pdbx_struct_sheet_hbond.range_1_PDB_ins_code +_pdbx_struct_sheet_hbond.range_1_auth_atom_id +_pdbx_struct_sheet_hbond.range_1_auth_comp_id +_pdbx_struct_sheet_hbond.range_1_auth_asym_id +_pdbx_struct_sheet_hbond.range_1_auth_seq_id +_pdbx_struct_sheet_hbond.range_2_label_atom_id +_pdbx_struct_sheet_hbond.range_2_label_comp_id +_pdbx_struct_sheet_hbond.range_2_label_asym_id +_pdbx_struct_sheet_hbond.range_2_label_seq_id +_pdbx_struct_sheet_hbond.range_2_PDB_ins_code +_pdbx_struct_sheet_hbond.range_2_auth_atom_id +_pdbx_struct_sheet_hbond.range_2_auth_comp_id +_pdbx_struct_sheet_hbond.range_2_auth_asym_id +_pdbx_struct_sheet_hbond.range_2_auth_seq_id +A 1 2 O TRP A 21 ? O TRP A 21 N PHE A 29 ? N PHE A 29 +A 2 3 N THR A 32 ? N THR A 32 O THR A 40 ? O THR A 40 +A 3 4 O TYR A 43 ? O TYR A 43 N TYR A 54 ? N TYR A 54 +A 4 5 O ARG A 59 ? O ARG A 59 N GLY A 74 ? N GLY A 74 +A 5 6 O TRP A 79 ? O TRP A 79 N ALA A 86 ? N ALA A 86 +A 6 7 N VAL A 97 ? N VAL A 97 O ARG A 103 ? O ARG A 103 +A 7 8 O LEU A 110 ? O LEU A 110 N LEU A 124 ? N LEU A 124 +A 8 9 O THR A 131 ? O THR A 131 N TYR A 22 ? N TYR A 22 +# +_struct_site.id AC1 +_struct_site.pdbx_evidence_code Software +_struct_site.pdbx_auth_asym_id ? +_struct_site.pdbx_auth_comp_id ? +_struct_site.pdbx_auth_seq_id ? +_struct_site.pdbx_auth_ins_code ? +_struct_site.pdbx_num_residues 15 +_struct_site.details 'BINDING SITE FOR RESIDUE BTN A 300' +# +loop_ +_struct_site_gen.id +_struct_site_gen.site_id +_struct_site_gen.pdbx_num_res +_struct_site_gen.label_comp_id +_struct_site_gen.label_asym_id +_struct_site_gen.label_seq_id +_struct_site_gen.pdbx_auth_ins_code +_struct_site_gen.auth_comp_id +_struct_site_gen.auth_asym_id +_struct_site_gen.auth_seq_id +_struct_site_gen.label_atom_id +_struct_site_gen.label_alt_id +_struct_site_gen.symmetry +_struct_site_gen.details +1 AC1 15 ASN A 23 ? ASN A 23 . ? 1_555 ? +2 AC1 15 SER A 27 ? SER A 27 . ? 1_555 ? +3 AC1 15 TYR A 43 ? TYR A 43 . ? 1_555 ? +4 AC1 15 SER A 45 ? SER A 45 . ? 1_555 ? +5 AC1 15 VAL A 47 ? VAL A 47 . ? 1_555 ? +6 AC1 15 ASN A 49 ? ASN A 49 . ? 1_555 ? +7 AC1 15 TRP A 79 ? TRP A 79 . ? 1_555 ? +8 AC1 15 ALA A 86 ? ALA A 86 . ? 1_555 ? +9 AC1 15 SER A 88 ? SER A 88 . ? 1_555 ? +10 AC1 15 THR A 90 ? THR A 90 . ? 1_555 ? +11 AC1 15 TRP A 108 ? TRP A 108 . ? 1_555 ? +12 AC1 15 TRP A 120 ? TRP A 120 . ? 10_555 ? +13 AC1 15 ASP A 128 ? ASP A 128 . ? 1_555 ? +14 AC1 15 HOH C . ? HOH A 315 . ? 1_555 ? +15 AC1 15 HOH C . ? HOH A 445 . ? 1_555 ? +# +_database_PDB_matrix.entry_id 1STP +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_atom_sites.entry_id 1STP +_atom_sites.fract_transf_matrix[1][1] 0.010060 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.010060 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 0.007949 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +loop_ +_atom_type.symbol +C +N +O +S +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . ALA A 1 13 ? 22.637 5.768 11.762 1.00 44.60 ? 13 ALA A N 1 +ATOM 2 C CA . ALA A 1 13 ? 23.655 4.852 11.146 1.00 44.15 ? 13 ALA A CA 1 +ATOM 3 C C . ALA A 1 13 ? 24.276 5.552 9.942 1.00 43.61 ? 13 ALA A C 1 +ATOM 4 O O . ALA A 1 13 ? 23.942 5.192 8.794 1.00 43.25 ? 13 ALA A O 1 +ATOM 5 C CB . ALA A 1 13 ? 22.855 3.616 10.672 1.00 44.78 ? 13 ALA A CB 1 +ATOM 6 N N . GLU A 1 14 ? 25.105 6.547 10.225 1.00 43.22 ? 14 GLU A N 1 +ATOM 7 C CA . GLU A 1 14 ? 25.757 7.295 9.106 1.00 42.92 ? 14 GLU A CA 1 +ATOM 8 C C . GLU A 1 14 ? 26.700 6.354 8.368 1.00 41.56 ? 14 GLU A C 1 +ATOM 9 O O . GLU A 1 14 ? 26.518 6.056 7.172 1.00 40.18 ? 14 GLU A O 1 +ATOM 10 C CB . GLU A 1 14 ? 26.466 8.527 9.586 1.00 45.21 ? 14 GLU A CB 1 +ATOM 11 C CG . GLU A 1 14 ? 27.845 8.854 8.986 1.00 47.97 ? 14 GLU A CG 1 +ATOM 12 C CD . GLU A 1 14 ? 28.867 9.066 10.093 1.00 50.45 ? 14 GLU A CD 1 +ATOM 13 O OE1 . GLU A 1 14 ? 28.521 9.455 11.215 1.00 51.48 ? 14 GLU A OE1 1 +ATOM 14 O OE2 . GLU A 1 14 ? 30.036 8.755 9.757 1.00 51.38 ? 14 GLU A OE2 1 +ATOM 15 N N . ALA A 1 15 ? 27.675 5.862 9.102 1.00 41.06 ? 15 ALA A N 1 +ATOM 16 C CA . ALA A 1 15 ? 28.670 4.909 8.567 1.00 40.49 ? 15 ALA A CA 1 +ATOM 17 C C . ALA A 1 15 ? 27.967 3.731 7.889 1.00 39.77 ? 15 ALA A C 1 +ATOM 18 O O . ALA A 1 15 ? 28.252 3.401 6.716 1.00 40.22 ? 15 ALA A O 1 +ATOM 19 C CB . ALA A 1 15 ? 29.602 4.450 9.691 1.00 40.43 ? 15 ALA A CB 1 +ATOM 20 N N . GLY A 1 16 ? 27.052 3.130 8.627 1.00 38.49 ? 16 GLY A N 1 +ATOM 21 C CA . GLY A 1 16 ? 26.260 1.979 8.240 1.00 36.65 ? 16 GLY A CA 1 +ATOM 22 C C . GLY A 1 16 ? 25.510 2.173 6.944 1.00 35.22 ? 16 GLY A C 1 +ATOM 23 O O . GLY A 1 16 ? 25.704 1.376 6.004 1.00 34.92 ? 16 GLY A O 1 +ATOM 24 N N . ILE A 1 17 ? 24.701 3.236 6.914 1.00 33.99 ? 17 ILE A N 1 +ATOM 25 C CA . ILE A 1 17 ? 23.885 3.552 5.738 1.00 31.84 ? 17 ILE A CA 1 +ATOM 26 C C . ILE A 1 17 ? 24.692 3.950 4.514 1.00 30.62 ? 17 ILE A C 1 +ATOM 27 O O . ILE A 1 17 ? 24.336 3.466 3.415 1.00 29.72 ? 17 ILE A O 1 +ATOM 28 C CB . ILE A 1 17 ? 22.692 4.509 6.032 1.00 30.59 ? 17 ILE A CB 1 +ATOM 29 C CG1 . ILE A 1 17 ? 21.846 3.998 7.223 1.00 29.88 ? 17 ILE A CG1 1 +ATOM 30 C CG2 . ILE A 1 17 ? 21.831 4.759 4.766 1.00 30.17 ? 17 ILE A CG2 1 +ATOM 31 C CD1 . ILE A 1 17 ? 20.910 5.057 7.876 1.00 29.08 ? 17 ILE A CD1 1 +ATOM 32 N N . THR A 1 18 ? 25.696 4.780 4.697 1.00 30.04 ? 18 THR A N 1 +ATOM 33 C CA . THR A 1 18 ? 26.543 5.243 3.598 1.00 29.04 ? 18 THR A CA 1 +ATOM 34 C C . THR A 1 18 ? 27.140 4.054 2.851 1.00 28.21 ? 18 THR A C 1 +ATOM 35 O O . THR A 1 18 ? 27.625 3.098 3.487 1.00 28.76 ? 18 THR A O 1 +ATOM 36 C CB . THR A 1 18 ? 27.655 6.269 4.001 1.00 29.24 ? 18 THR A CB 1 +ATOM 37 O OG1 . THR A 1 18 ? 27.016 7.258 4.855 1.00 31.12 ? 18 THR A OG1 1 +ATOM 38 C CG2 . THR A 1 18 ? 28.318 6.935 2.778 1.00 28.67 ? 18 THR A CG2 1 +ATOM 39 N N . GLY A 1 19 ? 27.077 4.127 1.533 1.00 26.95 ? 19 GLY A N 1 +ATOM 40 C CA . GLY A 1 19 ? 27.589 3.066 0.677 1.00 25.82 ? 19 GLY A CA 1 +ATOM 41 C C . GLY A 1 19 ? 26.759 2.886 -0.582 1.00 24.95 ? 19 GLY A C 1 +ATOM 42 O O . GLY A 1 19 ? 25.908 3.713 -0.928 1.00 24.79 ? 19 GLY A O 1 +ATOM 43 N N . THR A 1 20 ? 27.089 1.799 -1.254 1.00 24.26 ? 20 THR A N 1 +ATOM 44 C CA . THR A 1 20 ? 26.448 1.364 -2.504 1.00 23.70 ? 20 THR A CA 1 +ATOM 45 C C . THR A 1 20 ? 25.617 0.134 -2.174 1.00 23.24 ? 20 THR A C 1 +ATOM 46 O O . THR A 1 20 ? 26.185 -0.786 -1.558 1.00 23.64 ? 20 THR A O 1 +ATOM 47 C CB . THR A 1 20 ? 27.522 1.082 -3.619 1.00 23.37 ? 20 THR A CB 1 +ATOM 48 O OG1 . THR A 1 20 ? 28.094 2.403 -3.938 1.00 24.35 ? 20 THR A OG1 1 +ATOM 49 C CG2 . THR A 1 20 ? 26.994 0.393 -4.878 1.00 23.02 ? 20 THR A CG2 1 +ATOM 50 N N . TRP A 1 21 ? 24.366 0.122 -2.552 1.00 22.64 ? 21 TRP A N 1 +ATOM 51 C CA . TRP A 1 21 ? 23.460 -1.019 -2.257 1.00 22.01 ? 21 TRP A CA 1 +ATOM 52 C C . TRP A 1 21 ? 22.792 -1.485 -3.553 1.00 21.90 ? 21 TRP A C 1 +ATOM 53 O O . TRP A 1 21 ? 22.637 -0.673 -4.482 1.00 21.96 ? 21 TRP A O 1 +ATOM 54 C CB . TRP A 1 21 ? 22.373 -0.480 -1.310 1.00 21.05 ? 21 TRP A CB 1 +ATOM 55 C CG . TRP A 1 21 ? 22.813 0.111 -0.027 1.00 20.48 ? 21 TRP A CG 1 +ATOM 56 C CD1 . TRP A 1 21 ? 23.285 1.370 0.228 1.00 20.35 ? 21 TRP A CD1 1 +ATOM 57 C CD2 . TRP A 1 21 ? 22.780 -0.560 1.246 1.00 20.29 ? 21 TRP A CD2 1 +ATOM 58 N NE1 . TRP A 1 21 ? 23.567 1.523 1.568 1.00 20.70 ? 21 TRP A NE1 1 +ATOM 59 C CE2 . TRP A 1 21 ? 23.271 0.355 2.210 1.00 20.31 ? 21 TRP A CE2 1 +ATOM 60 C CE3 . TRP A 1 21 ? 22.395 -1.838 1.642 1.00 19.89 ? 21 TRP A CE3 1 +ATOM 61 C CZ2 . TRP A 1 21 ? 23.362 0.014 3.552 1.00 20.32 ? 21 TRP A CZ2 1 +ATOM 62 C CZ3 . TRP A 1 21 ? 22.511 -2.184 2.971 1.00 19.86 ? 21 TRP A CZ3 1 +ATOM 63 C CH2 . TRP A 1 21 ? 22.967 -1.272 3.917 1.00 20.01 ? 21 TRP A CH2 1 +ATOM 64 N N . TYR A 1 22 ? 22.367 -2.720 -3.586 1.00 21.84 ? 22 TYR A N 1 +ATOM 65 C CA . TYR A 1 22 ? 21.665 -3.337 -4.707 1.00 21.44 ? 22 TYR A CA 1 +ATOM 66 C C . TYR A 1 22 ? 20.402 -4.034 -4.177 1.00 21.20 ? 22 TYR A C 1 +ATOM 67 O O . TYR A 1 22 ? 20.429 -4.643 -3.094 1.00 21.54 ? 22 TYR A O 1 +ATOM 68 C CB . TYR A 1 22 ? 22.522 -4.462 -5.355 1.00 22.44 ? 22 TYR A CB 1 +ATOM 69 C CG . TYR A 1 22 ? 23.910 -3.948 -5.654 1.00 23.56 ? 22 TYR A CG 1 +ATOM 70 C CD1 . TYR A 1 22 ? 24.180 -3.312 -6.866 1.00 23.82 ? 22 TYR A CD1 1 +ATOM 71 C CD2 . TYR A 1 22 ? 24.914 -4.053 -4.687 1.00 24.10 ? 22 TYR A CD2 1 +ATOM 72 C CE1 . TYR A 1 22 ? 25.441 -2.795 -7.117 1.00 24.71 ? 22 TYR A CE1 1 +ATOM 73 C CE2 . TYR A 1 22 ? 26.183 -3.541 -4.935 1.00 25.16 ? 22 TYR A CE2 1 +ATOM 74 C CZ . TYR A 1 22 ? 26.431 -2.919 -6.161 1.00 25.69 ? 22 TYR A CZ 1 +ATOM 75 O OH . TYR A 1 22 ? 27.685 -2.422 -6.439 1.00 27.06 ? 22 TYR A OH 1 +ATOM 76 N N . ASN A 1 23 ? 19.357 -3.943 -4.968 1.00 20.71 ? 23 ASN A N 1 +ATOM 77 C CA . ASN A 1 23 ? 18.094 -4.622 -4.582 1.00 20.28 ? 23 ASN A CA 1 +ATOM 78 C C . ASN A 1 23 ? 18.019 -5.894 -5.441 1.00 20.02 ? 23 ASN A C 1 +ATOM 79 O O . ASN A 1 23 ? 18.869 -6.158 -6.306 1.00 19.94 ? 23 ASN A O 1 +ATOM 80 C CB . ASN A 1 23 ? 16.909 -3.690 -4.587 1.00 20.09 ? 23 ASN A CB 1 +ATOM 81 C CG . ASN A 1 23 ? 16.405 -3.273 -5.953 1.00 19.72 ? 23 ASN A CG 1 +ATOM 82 O OD1 . ASN A 1 23 ? 16.817 -3.843 -6.991 1.00 19.72 ? 23 ASN A OD1 1 +ATOM 83 N ND2 . ASN A 1 23 ? 15.526 -2.277 -5.990 1.00 18.49 ? 23 ASN A ND2 1 +ATOM 84 N N . GLN A 1 24 ? 16.986 -6.649 -5.200 1.00 20.05 ? 24 GLN A N 1 +ATOM 85 C CA . GLN A 1 24 ? 16.644 -7.892 -5.840 1.00 19.87 ? 24 GLN A CA 1 +ATOM 86 C C . GLN A 1 24 ? 16.462 -7.771 -7.335 1.00 20.21 ? 24 GLN A C 1 +ATOM 87 O O . GLN A 1 24 ? 16.382 -8.859 -7.941 1.00 20.69 ? 24 GLN A O 1 +ATOM 88 C CB . GLN A 1 24 ? 15.455 -8.589 -5.183 1.00 18.77 ? 24 GLN A CB 1 +ATOM 89 C CG . GLN A 1 24 ? 14.109 -8.051 -5.551 1.00 18.83 ? 24 GLN A CG 1 +ATOM 90 C CD . GLN A 1 24 ? 13.755 -6.679 -5.043 1.00 19.08 ? 24 GLN A CD 1 +ATOM 91 O OE1 . GLN A 1 24 ? 14.347 -6.131 -4.116 1.00 19.16 ? 24 GLN A OE1 1 +ATOM 92 N NE2 . GLN A 1 24 ? 12.726 -6.081 -5.650 1.00 18.73 ? 24 GLN A NE2 1 +ATOM 93 N N . LEU A 1 25 ? 16.365 -6.594 -7.917 1.00 20.21 ? 25 LEU A N 1 +ATOM 94 C CA . LEU A 1 25 ? 16.205 -6.397 -9.351 1.00 20.44 ? 25 LEU A CA 1 +ATOM 95 C C . LEU A 1 25 ? 17.501 -5.953 -10.041 1.00 20.83 ? 25 LEU A C 1 +ATOM 96 O O . LEU A 1 25 ? 17.486 -5.772 -11.278 1.00 21.24 ? 25 LEU A O 1 +ATOM 97 C CB . LEU A 1 25 ? 15.125 -5.349 -9.630 1.00 20.19 ? 25 LEU A CB 1 +ATOM 98 C CG . LEU A 1 25 ? 13.726 -5.565 -9.119 1.00 20.31 ? 25 LEU A CG 1 +ATOM 99 C CD1 . LEU A 1 25 ? 12.904 -4.280 -9.164 1.00 19.90 ? 25 LEU A CD1 1 +ATOM 100 C CD2 . LEU A 1 25 ? 13.072 -6.648 -9.968 1.00 20.44 ? 25 LEU A CD2 1 +ATOM 101 N N . GLY A 1 26 ? 18.545 -5.703 -9.273 1.00 20.88 ? 26 GLY A N 1 +ATOM 102 C CA . GLY A 1 26 ? 19.820 -5.250 -9.805 1.00 20.85 ? 26 GLY A CA 1 +ATOM 103 C C . GLY A 1 26 ? 19.908 -3.739 -9.864 1.00 21.25 ? 26 GLY A C 1 +ATOM 104 O O . GLY A 1 26 ? 20.817 -3.187 -10.535 1.00 21.85 ? 26 GLY A O 1 +ATOM 105 N N . SER A 1 27 ? 19.023 -3.047 -9.176 1.00 21.08 ? 27 SER A N 1 +ATOM 106 C CA . SER A 1 27 ? 19.066 -1.569 -9.167 1.00 21.11 ? 27 SER A CA 1 +ATOM 107 C C . SER A 1 27 ? 20.175 -1.158 -8.200 1.00 21.27 ? 27 SER A C 1 +ATOM 108 O O . SER A 1 27 ? 20.447 -1.901 -7.236 1.00 21.37 ? 27 SER A O 1 +ATOM 109 C CB . SER A 1 27 ? 17.720 -0.974 -8.830 1.00 21.22 ? 27 SER A CB 1 +ATOM 110 O OG . SER A 1 27 ? 16.760 -1.313 -9.833 1.00 21.28 ? 27 SER A OG 1 +ATOM 111 N N . THR A 1 28 ? 20.776 -0.022 -8.444 1.00 21.25 ? 28 THR A N 1 +ATOM 112 C CA . THR A 1 28 ? 21.858 0.544 -7.672 1.00 21.37 ? 28 THR A CA 1 +ATOM 113 C C . THR A 1 28 ? 21.433 1.841 -6.973 1.00 21.19 ? 28 THR A C 1 +ATOM 114 O O . THR A 1 28 ? 20.995 2.791 -7.650 1.00 21.38 ? 28 THR A O 1 +ATOM 115 C CB . THR A 1 28 ? 23.099 0.913 -8.602 1.00 22.62 ? 28 THR A CB 1 +ATOM 116 O OG1 . THR A 1 28 ? 23.489 -0.317 -9.266 1.00 23.90 ? 28 THR A OG1 1 +ATOM 117 C CG2 . THR A 1 28 ? 24.236 1.595 -7.842 1.00 22.77 ? 28 THR A CG2 1 +ATOM 118 N N . PHE A 1 29 ? 21.650 1.838 -5.696 1.00 20.82 ? 29 PHE A N 1 +ATOM 119 C CA . PHE A 1 29 ? 21.351 2.921 -4.760 1.00 20.63 ? 29 PHE A CA 1 +ATOM 120 C C . PHE A 1 29 ? 22.651 3.366 -4.086 1.00 21.31 ? 29 PHE A C 1 +ATOM 121 O O . PHE A 1 29 ? 23.219 2.637 -3.247 1.00 21.63 ? 29 PHE A O 1 +ATOM 122 C CB . PHE A 1 29 ? 20.289 2.437 -3.771 1.00 18.99 ? 29 PHE A CB 1 +ATOM 123 C CG . PHE A 1 29 ? 19.924 3.226 -2.572 1.00 17.52 ? 29 PHE A CG 1 +ATOM 124 C CD1 . PHE A 1 29 ? 19.624 4.589 -2.646 1.00 16.99 ? 29 PHE A CD1 1 +ATOM 125 C CD2 . PHE A 1 29 ? 19.858 2.586 -1.324 1.00 17.15 ? 29 PHE A CD2 1 +ATOM 126 C CE1 . PHE A 1 29 ? 19.269 5.312 -1.492 1.00 16.41 ? 29 PHE A CE1 1 +ATOM 127 C CE2 . PHE A 1 29 ? 19.511 3.283 -0.168 1.00 16.67 ? 29 PHE A CE2 1 +ATOM 128 C CZ . PHE A 1 29 ? 19.226 4.650 -0.261 1.00 16.24 ? 29 PHE A CZ 1 +ATOM 129 N N . ILE A 1 30 ? 23.096 4.550 -4.459 1.00 21.61 ? 30 ILE A N 1 +ATOM 130 C CA . ILE A 1 30 ? 24.331 5.124 -3.867 1.00 22.21 ? 30 ILE A CA 1 +ATOM 131 C C . ILE A 1 30 ? 23.926 6.266 -2.939 1.00 22.70 ? 30 ILE A C 1 +ATOM 132 O O . ILE A 1 30 ? 23.442 7.293 -3.443 1.00 22.40 ? 30 ILE A O 1 +ATOM 133 C CB . ILE A 1 30 ? 25.302 5.545 -5.027 1.00 21.94 ? 30 ILE A CB 1 +ATOM 134 C CG1 . ILE A 1 30 ? 25.631 4.294 -5.900 1.00 21.62 ? 30 ILE A CG1 1 +ATOM 135 C CG2 . ILE A 1 30 ? 26.592 6.245 -4.544 1.00 21.36 ? 30 ILE A CG2 1 +ATOM 136 C CD1 . ILE A 1 30 ? 26.284 4.632 -7.256 1.00 20.86 ? 30 ILE A CD1 1 +ATOM 137 N N . VAL A 1 31 ? 24.091 6.077 -1.641 1.00 23.63 ? 31 VAL A N 1 +ATOM 138 C CA . VAL A 1 31 ? 23.764 7.040 -0.618 1.00 24.73 ? 31 VAL A CA 1 +ATOM 139 C C . VAL A 1 31 ? 24.943 7.444 0.315 1.00 25.63 ? 31 VAL A C 1 +ATOM 140 O O . VAL A 1 31 ? 25.874 6.714 0.599 1.00 26.16 ? 31 VAL A O 1 +ATOM 141 C CB . VAL A 1 31 ? 22.710 6.502 0.410 1.00 24.33 ? 31 VAL A CB 1 +ATOM 142 C CG1 . VAL A 1 31 ? 21.366 7.110 0.350 1.00 24.56 ? 31 VAL A CG1 1 +ATOM 143 C CG2 . VAL A 1 31 ? 22.772 5.017 0.528 1.00 24.61 ? 31 VAL A CG2 1 +ATOM 144 N N . THR A 1 32 ? 24.698 8.599 0.895 1.00 25.81 ? 32 THR A N 1 +ATOM 145 C CA . THR A 1 32 ? 25.480 9.272 1.883 1.00 26.54 ? 32 THR A CA 1 +ATOM 146 C C . THR A 1 32 ? 24.477 9.765 2.974 1.00 27.20 ? 32 THR A C 1 +ATOM 147 O O . THR A 1 32 ? 23.568 10.533 2.624 1.00 27.42 ? 32 THR A O 1 +ATOM 148 C CB . THR A 1 32 ? 26.253 10.564 1.426 1.00 26.84 ? 32 THR A CB 1 +ATOM 149 O OG1 . THR A 1 32 ? 26.920 10.224 0.193 1.00 28.33 ? 32 THR A OG1 1 +ATOM 150 C CG2 . THR A 1 32 ? 27.206 11.021 2.539 1.00 26.54 ? 32 THR A CG2 1 +ATOM 151 N N . ALA A 1 33 ? 24.707 9.315 4.179 1.00 27.73 ? 33 ALA A N 1 +ATOM 152 C CA . ALA A 1 33 ? 23.840 9.711 5.293 1.00 28.49 ? 33 ALA A CA 1 +ATOM 153 C C . ALA A 1 33 ? 24.523 10.862 6.020 1.00 29.30 ? 33 ALA A C 1 +ATOM 154 O O . ALA A 1 33 ? 25.606 10.620 6.585 1.00 29.92 ? 33 ALA A O 1 +ATOM 155 C CB . ALA A 1 33 ? 23.598 8.516 6.183 1.00 28.47 ? 33 ALA A CB 1 +ATOM 156 N N . GLY A 1 34 ? 23.945 12.039 5.978 1.00 29.42 ? 34 GLY A N 1 +ATOM 157 C CA . GLY A 1 34 ? 24.472 13.215 6.660 1.00 29.94 ? 34 GLY A CA 1 +ATOM 158 C C . GLY A 1 34 ? 24.231 13.047 8.166 1.00 30.70 ? 34 GLY A C 1 +ATOM 159 O O . GLY A 1 34 ? 23.364 12.288 8.613 1.00 30.58 ? 34 GLY A O 1 +ATOM 160 N N . ALA A 1 35 ? 25.011 13.794 8.920 1.00 31.50 ? 35 ALA A N 1 +ATOM 161 C CA . ALA A 1 35 ? 25.010 13.822 10.383 1.00 31.85 ? 35 ALA A CA 1 +ATOM 162 C C . ALA A 1 35 ? 23.675 14.336 10.918 1.00 32.18 ? 35 ALA A C 1 +ATOM 163 O O . ALA A 1 35 ? 23.286 13.959 12.033 1.00 32.80 ? 35 ALA A O 1 +ATOM 164 C CB . ALA A 1 35 ? 26.099 14.789 10.870 1.00 32.25 ? 35 ALA A CB 1 +ATOM 165 N N . ASP A 1 36 ? 23.066 15.195 10.142 1.00 31.87 ? 36 ASP A N 1 +ATOM 166 C CA . ASP A 1 36 ? 21.800 15.850 10.408 1.00 31.42 ? 36 ASP A CA 1 +ATOM 167 C C . ASP A 1 36 ? 20.565 15.073 9.947 1.00 30.61 ? 36 ASP A C 1 +ATOM 168 O O . ASP A 1 36 ? 19.481 15.709 9.826 1.00 30.77 ? 36 ASP A O 1 +ATOM 169 C CB . ASP A 1 36 ? 21.836 17.203 9.593 1.00 32.66 ? 36 ASP A CB 1 +ATOM 170 C CG . ASP A 1 36 ? 22.032 16.817 8.119 1.00 33.96 ? 36 ASP A CG 1 +ATOM 171 O OD1 . ASP A 1 36 ? 22.715 15.807 7.849 1.00 34.55 ? 36 ASP A OD1 1 +ATOM 172 O OD2 . ASP A 1 36 ? 21.500 17.558 7.259 1.00 34.25 ? 36 ASP A OD2 1 +ATOM 173 N N . GLY A 1 37 ? 20.696 13.810 9.632 1.00 29.48 ? 37 GLY A N 1 +ATOM 174 C CA . GLY A 1 37 ? 19.573 12.989 9.186 1.00 27.95 ? 37 GLY A CA 1 +ATOM 175 C C . GLY A 1 37 ? 19.171 13.168 7.741 1.00 26.60 ? 37 GLY A C 1 +ATOM 176 O O . GLY A 1 37 ? 18.034 12.806 7.369 1.00 26.00 ? 37 GLY A O 1 +ATOM 177 N N . ALA A 1 38 ? 20.086 13.683 6.932 1.00 25.74 ? 38 ALA A N 1 +ATOM 178 C CA . ALA A 1 38 ? 19.845 13.896 5.492 1.00 24.69 ? 38 ALA A CA 1 +ATOM 179 C C . ALA A 1 38 ? 20.443 12.750 4.671 1.00 24.04 ? 38 ALA A C 1 +ATOM 180 O O . ALA A 1 38 ? 21.480 12.174 5.047 1.00 24.17 ? 38 ALA A O 1 +ATOM 181 C CB . ALA A 1 38 ? 20.367 15.233 5.042 1.00 23.93 ? 38 ALA A CB 1 +ATOM 182 N N . LEU A 1 39 ? 19.729 12.409 3.608 1.00 23.06 ? 39 LEU A N 1 +ATOM 183 C CA . LEU A 1 39 ? 20.141 11.349 2.674 1.00 22.06 ? 39 LEU A CA 1 +ATOM 184 C C . LEU A 1 39 ? 20.215 12.031 1.281 1.00 21.84 ? 39 LEU A C 1 +ATOM 185 O O . LEU A 1 39 ? 19.258 12.763 0.937 1.00 21.95 ? 39 LEU A O 1 +ATOM 186 C CB . LEU A 1 39 ? 19.167 10.217 2.673 1.00 20.95 ? 39 LEU A CB 1 +ATOM 187 C CG . LEU A 1 39 ? 18.853 9.261 3.766 1.00 20.15 ? 39 LEU A CG 1 +ATOM 188 C CD1 . LEU A 1 39 ? 17.776 8.269 3.253 1.00 19.73 ? 39 LEU A CD1 1 +ATOM 189 C CD2 . LEU A 1 39 ? 20.058 8.473 4.267 1.00 19.35 ? 39 LEU A CD2 1 +ATOM 190 N N . THR A 1 40 ? 21.311 11.811 0.612 1.00 21.43 ? 40 THR A N 1 +ATOM 191 C CA . THR A 1 40 ? 21.515 12.360 -0.742 1.00 21.58 ? 40 THR A CA 1 +ATOM 192 C C . THR A 1 40 ? 22.259 11.282 -1.523 1.00 21.54 ? 40 THR A C 1 +ATOM 193 O O . THR A 1 40 ? 22.885 10.392 -0.891 1.00 22.18 ? 40 THR A O 1 +ATOM 194 C CB . THR A 1 40 ? 22.142 13.786 -0.806 1.00 22.00 ? 40 THR A CB 1 +ATOM 195 O OG1 . THR A 1 40 ? 23.552 13.602 -0.506 1.00 23.37 ? 40 THR A OG1 1 +ATOM 196 C CG2 . THR A 1 40 ? 21.564 14.808 0.174 1.00 21.45 ? 40 THR A CG2 1 +ATOM 197 N N . GLY A 1 41 ? 22.146 11.278 -2.830 1.00 20.99 ? 41 GLY A N 1 +ATOM 198 C CA . GLY A 1 41 ? 22.809 10.241 -3.619 1.00 20.35 ? 41 GLY A CA 1 +ATOM 199 C C . GLY A 1 41 ? 22.198 10.134 -5.006 1.00 20.35 ? 41 GLY A C 1 +ATOM 200 O O . GLY A 1 41 ? 21.601 11.058 -5.571 1.00 20.66 ? 41 GLY A O 1 +ATOM 201 N N . THR A 1 42 ? 22.359 8.936 -5.513 1.00 19.99 ? 42 THR A N 1 +ATOM 202 C CA . THR A 1 42 ? 21.958 8.561 -6.875 1.00 19.44 ? 42 THR A CA 1 +ATOM 203 C C . THR A 1 42 ? 21.253 7.232 -6.905 1.00 19.63 ? 42 THR A C 1 +ATOM 204 O O . THR A 1 42 ? 21.579 6.348 -6.079 1.00 20.04 ? 42 THR A O 1 +ATOM 205 C CB . THR A 1 42 ? 23.374 8.473 -7.624 1.00 18.87 ? 42 THR A CB 1 +ATOM 206 O OG1 . THR A 1 42 ? 23.494 9.693 -8.370 1.00 19.74 ? 42 THR A OG1 1 +ATOM 207 C CG2 . THR A 1 42 ? 23.745 7.188 -8.271 1.00 18.38 ? 42 THR A CG2 1 +ATOM 208 N N . TYR A 1 43 ? 20.313 7.114 -7.840 1.00 19.30 ? 43 TYR A N 1 +ATOM 209 C CA . TYR A 1 43 ? 19.562 5.875 -8.014 1.00 19.01 ? 43 TYR A CA 1 +ATOM 210 C C . TYR A 1 43 ? 19.528 5.541 -9.507 1.00 19.71 ? 43 TYR A C 1 +ATOM 211 O O . TYR A 1 43 ? 19.314 6.428 -10.347 1.00 19.79 ? 43 TYR A O 1 +ATOM 212 C CB . TYR A 1 43 ? 18.119 5.957 -7.475 1.00 17.53 ? 43 TYR A CB 1 +ATOM 213 C CG . TYR A 1 43 ? 17.509 4.591 -7.205 1.00 16.48 ? 43 TYR A CG 1 +ATOM 214 C CD1 . TYR A 1 43 ? 16.910 3.828 -8.213 1.00 15.58 ? 43 TYR A CD1 1 +ATOM 215 C CD2 . TYR A 1 43 ? 17.545 4.068 -5.912 1.00 16.18 ? 43 TYR A CD2 1 +ATOM 216 C CE1 . TYR A 1 43 ? 16.372 2.579 -7.972 1.00 15.37 ? 43 TYR A CE1 1 +ATOM 217 C CE2 . TYR A 1 43 ? 16.996 2.820 -5.633 1.00 16.42 ? 43 TYR A CE2 1 +ATOM 218 C CZ . TYR A 1 43 ? 16.399 2.086 -6.666 1.00 16.74 ? 43 TYR A CZ 1 +ATOM 219 O OH . TYR A 1 43 ? 15.879 0.861 -6.317 1.00 17.51 ? 43 TYR A OH 1 +ATOM 220 N N . GLU A 1 44 ? 19.731 4.266 -9.771 1.00 20.30 ? 44 GLU A N 1 +ATOM 221 C CA . GLU A 1 44 ? 19.679 3.749 -11.155 1.00 20.76 ? 44 GLU A CA 1 +ATOM 222 C C . GLU A 1 44 ? 18.907 2.423 -11.117 1.00 20.61 ? 44 GLU A C 1 +ATOM 223 O O . GLU A 1 44 ? 19.262 1.482 -10.400 1.00 20.49 ? 44 GLU A O 1 +ATOM 224 C CB . GLU A 1 44 ? 21.048 3.519 -11.717 1.00 22.61 ? 44 GLU A CB 1 +ATOM 225 C CG . GLU A 1 44 ? 21.200 2.617 -12.939 1.00 24.44 ? 44 GLU A CG 1 +ATOM 226 C CD . GLU A 1 44 ? 22.586 2.714 -13.531 1.00 25.93 ? 44 GLU A CD 1 +ATOM 227 O OE1 . GLU A 1 44 ? 23.511 3.223 -12.929 1.00 26.65 ? 44 GLU A OE1 1 +ATOM 228 O OE2 . GLU A 1 44 ? 22.632 2.250 -14.677 1.00 27.68 ? 44 GLU A OE2 1 +ATOM 229 N N . SER A 1 45 ? 17.830 2.407 -11.863 1.00 20.51 ? 45 SER A N 1 +ATOM 230 C CA . SER A 1 45 ? 16.900 1.311 -12.007 1.00 20.54 ? 45 SER A CA 1 +ATOM 231 C C . SER A 1 45 ? 17.263 0.355 -13.127 1.00 21.02 ? 45 SER A C 1 +ATOM 232 O O . SER A 1 45 ? 17.630 0.756 -14.258 1.00 21.74 ? 45 SER A O 1 +ATOM 233 C CB . SER A 1 45 ? 15.482 1.865 -12.268 1.00 19.82 ? 45 SER A CB 1 +ATOM 234 O OG . SER A 1 45 ? 14.544 0.813 -12.082 1.00 19.60 ? 45 SER A OG 1 +ATOM 235 N N . ALA A 1 46 ? 17.129 -0.917 -12.820 1.00 21.06 ? 46 ALA A N 1 +ATOM 236 C CA . ALA A 1 46 ? 17.404 -1.996 -13.776 1.00 20.90 ? 46 ALA A CA 1 +ATOM 237 C C . ALA A 1 46 ? 16.163 -2.256 -14.621 1.00 21.05 ? 46 ALA A C 1 +ATOM 238 O O . ALA A 1 46 ? 16.231 -3.088 -15.550 1.00 21.90 ? 46 ALA A O 1 +ATOM 239 C CB . ALA A 1 46 ? 17.761 -3.260 -12.974 1.00 20.41 ? 46 ALA A CB 1 +ATOM 240 N N . VAL A 1 47 ? 15.062 -1.626 -14.286 1.00 20.71 ? 47 VAL A N 1 +ATOM 241 C CA . VAL A 1 47 ? 13.779 -1.828 -14.973 1.00 20.55 ? 47 VAL A CA 1 +ATOM 242 C C . VAL A 1 47 ? 12.989 -0.521 -15.090 1.00 20.47 ? 47 VAL A C 1 +ATOM 243 O O . VAL A 1 47 ? 13.321 0.479 -14.462 1.00 20.37 ? 47 VAL A O 1 +ATOM 244 C CB . VAL A 1 47 ? 12.948 -2.883 -14.178 1.00 20.03 ? 47 VAL A CB 1 +ATOM 245 C CG1 . VAL A 1 47 ? 13.660 -4.181 -13.920 1.00 19.25 ? 47 VAL A CG1 1 +ATOM 246 C CG2 . VAL A 1 47 ? 12.436 -2.297 -12.854 1.00 20.03 ? 47 VAL A CG2 1 +ATOM 247 N N . GLY A 1 48 ? 11.949 -0.587 -15.886 1.00 20.68 ? 48 GLY A N 1 +ATOM 248 C CA . GLY A 1 48 ? 11.032 0.500 -16.128 1.00 20.99 ? 48 GLY A CA 1 +ATOM 249 C C . GLY A 1 48 ? 11.504 1.583 -17.076 1.00 21.14 ? 48 GLY A C 1 +ATOM 250 O O . GLY A 1 48 ? 12.520 1.485 -17.760 1.00 21.67 ? 48 GLY A O 1 +ATOM 251 N N . ASN A 1 49 ? 10.714 2.649 -17.113 1.00 21.07 ? 49 ASN A N 1 +ATOM 252 C CA . ASN A 1 49 ? 10.959 3.808 -17.958 1.00 21.26 ? 49 ASN A CA 1 +ATOM 253 C C . ASN A 1 49 ? 12.072 4.664 -17.369 1.00 21.40 ? 49 ASN A C 1 +ATOM 254 O O . ASN A 1 49 ? 11.872 5.824 -16.948 1.00 21.08 ? 49 ASN A O 1 +ATOM 255 C CB . ASN A 1 49 ? 9.659 4.509 -18.308 1.00 21.46 ? 49 ASN A CB 1 +ATOM 256 C CG . ASN A 1 49 ? 9.819 5.461 -19.473 1.00 22.31 ? 49 ASN A CG 1 +ATOM 257 O OD1 . ASN A 1 49 ? 8.969 6.328 -19.705 1.00 23.11 ? 49 ASN A OD1 1 +ATOM 258 N ND2 . ASN A 1 49 ? 10.909 5.360 -20.230 1.00 23.50 ? 49 ASN A ND2 1 +ATOM 259 N N . ALA A 1 50 ? 13.264 4.071 -17.391 1.00 21.71 ? 50 ALA A N 1 +ATOM 260 C CA . ALA A 1 50 ? 14.448 4.747 -16.826 1.00 22.17 ? 50 ALA A CA 1 +ATOM 261 C C . ALA A 1 50 ? 15.747 4.318 -17.492 1.00 22.28 ? 50 ALA A C 1 +ATOM 262 O O . ALA A 1 50 ? 15.844 3.239 -18.059 1.00 22.49 ? 50 ALA A O 1 +ATOM 263 C CB . ALA A 1 50 ? 14.527 4.349 -15.330 1.00 22.33 ? 50 ALA A CB 1 +ATOM 264 N N . GLU A 1 51 ? 16.732 5.189 -17.359 1.00 22.30 ? 51 GLU A N 1 +ATOM 265 C CA . GLU A 1 51 ? 18.076 4.961 -17.884 1.00 22.89 ? 51 GLU A CA 1 +ATOM 266 C C . GLU A 1 51 ? 19.062 5.911 -17.192 1.00 22.78 ? 51 GLU A C 1 +ATOM 267 O O . GLU A 1 51 ? 18.768 7.112 -17.011 1.00 23.09 ? 51 GLU A O 1 +ATOM 268 C CB . GLU A 1 51 ? 18.221 5.188 -19.385 1.00 24.46 ? 51 GLU A CB 1 +ATOM 269 C CG . GLU A 1 51 ? 18.300 6.626 -19.891 1.00 26.20 ? 51 GLU A CG 1 +ATOM 270 C CD . GLU A 1 51 ? 18.376 6.752 -21.375 1.00 27.91 ? 51 GLU A CD 1 +ATOM 271 O OE1 . GLU A 1 51 ? 17.251 6.767 -21.916 1.00 29.09 ? 51 GLU A OE1 1 +ATOM 272 O OE2 . GLU A 1 51 ? 19.397 6.800 -22.033 1.00 28.99 ? 51 GLU A OE2 1 +ATOM 273 N N . SER A 1 52 ? 20.186 5.325 -16.840 1.00 22.49 ? 52 SER A N 1 +ATOM 274 C CA . SER A 1 52 ? 21.277 6.059 -16.183 1.00 22.57 ? 52 SER A CA 1 +ATOM 275 C C . SER A 1 52 ? 20.923 6.402 -14.748 1.00 22.55 ? 52 SER A C 1 +ATOM 276 O O . SER A 1 52 ? 20.078 5.707 -14.140 1.00 22.38 ? 52 SER A O 1 +ATOM 277 C CB . SER A 1 52 ? 21.750 7.214 -17.025 1.00 22.90 ? 52 SER A CB 1 +ATOM 278 O OG . SER A 1 52 ? 23.074 7.555 -16.713 1.00 24.14 ? 52 SER A OG 1 +ATOM 279 N N . ARG A 1 53 ? 21.553 7.425 -14.186 1.00 22.65 ? 53 ARG A N 1 +ATOM 280 C CA . ARG A 1 53 ? 21.356 7.846 -12.823 1.00 22.38 ? 53 ARG A CA 1 +ATOM 281 C C . ARG A 1 53 ? 20.462 9.030 -12.601 1.00 22.06 ? 53 ARG A C 1 +ATOM 282 O O . ARG A 1 53 ? 20.428 9.981 -13.376 1.00 23.03 ? 53 ARG A O 1 +ATOM 283 C CB . ARG A 1 53 ? 22.486 7.745 -11.884 1.00 22.92 ? 53 ARG A CB 1 +ATOM 284 C CG . ARG A 1 53 ? 23.928 7.853 -12.146 1.00 23.40 ? 53 ARG A CG 1 +ATOM 285 C CD . ARG A 1 53 ? 24.708 6.684 -11.580 1.00 23.74 ? 53 ARG A CD 1 +ATOM 286 N NE . ARG A 1 53 ? 25.983 7.076 -11.078 1.00 24.51 ? 53 ARG A NE 1 +ATOM 287 C CZ . ARG A 1 53 ? 27.051 6.464 -10.623 1.00 24.47 ? 53 ARG A CZ 1 +ATOM 288 N NH1 . ARG A 1 53 ? 27.204 5.158 -10.564 1.00 24.39 ? 53 ARG A NH1 1 +ATOM 289 N NH2 . ARG A 1 53 ? 28.091 7.202 -10.205 1.00 25.30 ? 53 ARG A NH2 1 +ATOM 290 N N . TYR A 1 54 ? 19.681 8.918 -11.523 1.00 21.11 ? 54 TYR A N 1 +ATOM 291 C CA . TYR A 1 54 ? 18.725 9.923 -11.065 1.00 20.10 ? 54 TYR A CA 1 +ATOM 292 C C . TYR A 1 54 ? 19.104 10.397 -9.656 1.00 19.90 ? 54 TYR A C 1 +ATOM 293 O O . TYR A 1 54 ? 19.636 9.622 -8.832 1.00 19.73 ? 54 TYR A O 1 +ATOM 294 C CB . TYR A 1 54 ? 17.271 9.365 -11.040 1.00 18.45 ? 54 TYR A CB 1 +ATOM 295 C CG . TYR A 1 54 ? 16.817 8.909 -12.407 1.00 17.81 ? 54 TYR A CG 1 +ATOM 296 C CD1 . TYR A 1 54 ? 17.210 7.658 -12.899 1.00 17.68 ? 54 TYR A CD1 1 +ATOM 297 C CD2 . TYR A 1 54 ? 16.048 9.723 -13.233 1.00 17.37 ? 54 TYR A CD2 1 +ATOM 298 C CE1 . TYR A 1 54 ? 16.824 7.231 -14.163 1.00 17.83 ? 54 TYR A CE1 1 +ATOM 299 C CE2 . TYR A 1 54 ? 15.652 9.315 -14.506 1.00 17.15 ? 54 TYR A CE2 1 +ATOM 300 C CZ . TYR A 1 54 ? 16.036 8.070 -14.969 1.00 17.66 ? 54 TYR A CZ 1 +ATOM 301 O OH . TYR A 1 54 ? 15.670 7.673 -16.218 1.00 18.10 ? 54 TYR A OH 1 +ATOM 302 N N . VAL A 1 55 ? 18.786 11.656 -9.418 1.00 19.66 ? 55 VAL A N 1 +ATOM 303 C CA . VAL A 1 55 ? 19.028 12.269 -8.104 1.00 19.61 ? 55 VAL A CA 1 +ATOM 304 C C . VAL A 1 55 ? 17.943 11.772 -7.123 1.00 19.81 ? 55 VAL A C 1 +ATOM 305 O O . VAL A 1 55 ? 16.761 11.603 -7.490 1.00 19.81 ? 55 VAL A O 1 +ATOM 306 C CB . VAL A 1 55 ? 19.026 13.804 -8.239 1.00 18.98 ? 55 VAL A CB 1 +ATOM 307 C CG1 . VAL A 1 55 ? 18.815 14.487 -6.882 1.00 18.78 ? 55 VAL A CG1 1 +ATOM 308 C CG2 . VAL A 1 55 ? 20.245 14.334 -8.912 1.00 18.47 ? 55 VAL A CG2 1 +ATOM 309 N N . LEU A 1 56 ? 18.385 11.560 -5.892 1.00 19.86 ? 56 LEU A N 1 +ATOM 310 C CA . LEU A 1 56 ? 17.532 11.137 -4.791 1.00 20.10 ? 56 LEU A CA 1 +ATOM 311 C C . LEU A 1 56 ? 17.788 12.069 -3.598 1.00 20.53 ? 56 LEU A C 1 +ATOM 312 O O . LEU A 1 56 ? 18.890 12.630 -3.436 1.00 21.23 ? 56 LEU A O 1 +ATOM 313 C CB . LEU A 1 56 ? 17.715 9.672 -4.437 1.00 19.82 ? 56 LEU A CB 1 +ATOM 314 C CG . LEU A 1 56 ? 18.909 9.191 -3.672 1.00 19.81 ? 56 LEU A CG 1 +ATOM 315 C CD1 . LEU A 1 56 ? 18.793 9.353 -2.164 1.00 19.73 ? 56 LEU A CD1 1 +ATOM 316 C CD2 . LEU A 1 56 ? 19.206 7.729 -4.021 1.00 19.68 ? 56 LEU A CD2 1 +ATOM 317 N N . THR A 1 57 ? 16.747 12.185 -2.806 1.00 20.46 ? 57 THR A N 1 +ATOM 318 C CA . THR A 1 57 ? 16.785 12.995 -1.571 1.00 20.38 ? 57 THR A CA 1 +ATOM 319 C C . THR A 1 57 ? 15.959 12.255 -0.536 1.00 20.17 ? 57 THR A C 1 +ATOM 320 O O . THR A 1 57 ? 14.912 11.697 -0.955 1.00 20.00 ? 57 THR A O 1 +ATOM 321 C CB . THR A 1 57 ? 16.313 14.456 -1.821 1.00 20.87 ? 57 THR A CB 1 +ATOM 322 O OG1 . THR A 1 57 ? 16.899 15.231 -0.729 1.00 22.97 ? 57 THR A OG1 1 +ATOM 323 C CG2 . THR A 1 57 ? 14.816 14.694 -1.900 1.00 20.37 ? 57 THR A CG2 1 +ATOM 324 N N . GLY A 1 58 ? 16.391 12.228 0.706 1.00 20.09 ? 58 GLY A N 1 +ATOM 325 C CA . GLY A 1 58 ? 15.611 11.533 1.754 1.00 20.18 ? 58 GLY A CA 1 +ATOM 326 C C . GLY A 1 58 ? 15.987 11.995 3.138 1.00 20.39 ? 58 GLY A C 1 +ATOM 327 O O . GLY A 1 58 ? 16.738 12.962 3.287 1.00 20.53 ? 58 GLY A O 1 +ATOM 328 N N . ARG A 1 59 ? 15.461 11.298 4.133 1.00 20.68 ? 59 ARG A N 1 +ATOM 329 C CA . ARG A 1 59 ? 15.712 11.605 5.559 1.00 21.47 ? 59 ARG A CA 1 +ATOM 330 C C . ARG A 1 59 ? 15.757 10.295 6.334 1.00 21.84 ? 59 ARG A C 1 +ATOM 331 O O . ARG A 1 59 ? 15.085 9.352 5.886 1.00 21.89 ? 59 ARG A O 1 +ATOM 332 C CB . ARG A 1 59 ? 14.585 12.478 6.142 1.00 21.92 ? 59 ARG A CB 1 +ATOM 333 C CG . ARG A 1 59 ? 14.352 13.822 5.482 1.00 22.75 ? 59 ARG A CG 1 +ATOM 334 C CD . ARG A 1 59 ? 15.378 14.851 5.803 1.00 23.47 ? 59 ARG A CD 1 +ATOM 335 N NE . ARG A 1 59 ? 15.427 15.104 7.250 1.00 24.29 ? 59 ARG A NE 1 +ATOM 336 C CZ . ARG A 1 59 ? 16.435 15.786 7.823 1.00 25.38 ? 59 ARG A CZ 1 +ATOM 337 N NH1 . ARG A 1 59 ? 17.372 16.300 7.038 1.00 27.19 ? 59 ARG A NH1 1 +ATOM 338 N NH2 . ARG A 1 59 ? 16.484 15.965 9.134 1.00 25.32 ? 59 ARG A NH2 1 +ATOM 339 N N . TYR A 1 60 ? 16.487 10.248 7.431 1.00 22.39 ? 60 TYR A N 1 +ATOM 340 C CA . TYR A 1 60 ? 16.561 9.023 8.255 1.00 22.68 ? 60 TYR A CA 1 +ATOM 341 C C . TYR A 1 60 ? 16.634 9.407 9.730 1.00 22.87 ? 60 TYR A C 1 +ATOM 342 O O . TYR A 1 60 ? 17.000 10.562 10.018 1.00 22.87 ? 60 TYR A O 1 +ATOM 343 C CB . TYR A 1 60 ? 17.725 8.113 7.847 1.00 23.06 ? 60 TYR A CB 1 +ATOM 344 C CG . TYR A 1 60 ? 19.066 8.610 8.324 1.00 23.70 ? 60 TYR A CG 1 +ATOM 345 C CD1 . TYR A 1 60 ? 19.657 9.723 7.731 1.00 24.01 ? 60 TYR A CD1 1 +ATOM 346 C CD2 . TYR A 1 60 ? 19.721 8.014 9.404 1.00 24.48 ? 60 TYR A CD2 1 +ATOM 347 C CE1 . TYR A 1 60 ? 20.885 10.209 8.171 1.00 24.63 ? 60 TYR A CE1 1 +ATOM 348 C CE2 . TYR A 1 60 ? 20.947 8.495 9.874 1.00 24.62 ? 60 TYR A CE2 1 +ATOM 349 C CZ . TYR A 1 60 ? 21.521 9.601 9.247 1.00 24.90 ? 60 TYR A CZ 1 +ATOM 350 O OH . TYR A 1 60 ? 22.718 10.122 9.645 1.00 25.59 ? 60 TYR A OH 1 +ATOM 351 N N . ASP A 1 61 ? 16.265 8.441 10.579 1.00 22.88 ? 61 ASP A N 1 +ATOM 352 C CA . ASP A 1 61 ? 16.312 8.662 12.035 1.00 23.16 ? 61 ASP A CA 1 +ATOM 353 C C . ASP A 1 61 ? 17.804 8.690 12.443 1.00 23.72 ? 61 ASP A C 1 +ATOM 354 O O . ASP A 1 61 ? 18.452 7.626 12.478 1.00 23.90 ? 61 ASP A O 1 +ATOM 355 C CB . ASP A 1 61 ? 15.564 7.577 12.805 1.00 22.63 ? 61 ASP A CB 1 +ATOM 356 C CG . ASP A 1 61 ? 15.693 7.761 14.314 1.00 22.73 ? 61 ASP A CG 1 +ATOM 357 O OD1 . ASP A 1 61 ? 16.285 8.751 14.806 1.00 22.93 ? 61 ASP A OD1 1 +ATOM 358 O OD2 . ASP A 1 61 ? 15.166 6.908 15.048 1.00 22.37 ? 61 ASP A OD2 1 +ATOM 359 N N . SER A 1 62 ? 18.298 9.882 12.733 1.00 23.97 ? 62 SER A N 1 +ATOM 360 C CA . SER A 1 62 ? 19.698 10.044 13.123 1.00 24.31 ? 62 SER A CA 1 +ATOM 361 C C . SER A 1 62 ? 19.974 9.704 14.573 1.00 24.40 ? 62 SER A C 1 +ATOM 362 O O . SER A 1 62 ? 21.156 9.813 14.965 1.00 24.89 ? 62 SER A O 1 +ATOM 363 C CB . SER A 1 62 ? 20.297 11.376 12.737 1.00 24.57 ? 62 SER A CB 1 +ATOM 364 O OG . SER A 1 62 ? 19.607 12.378 13.472 1.00 25.77 ? 62 SER A OG 1 +ATOM 365 N N . ALA A 1 63 ? 19.003 9.278 15.346 1.00 24.12 ? 63 ALA A N 1 +ATOM 366 C CA . ALA A 1 63 ? 19.269 8.898 16.767 1.00 23.76 ? 63 ALA A CA 1 +ATOM 367 C C . ALA A 1 63 ? 18.360 7.718 17.082 1.00 23.93 ? 63 ALA A C 1 +ATOM 368 O O . ALA A 1 63 ? 17.410 7.839 17.882 1.00 24.24 ? 63 ALA A O 1 +ATOM 369 C CB . ALA A 1 63 ? 19.076 10.092 17.653 1.00 22.60 ? 63 ALA A CB 1 +ATOM 370 N N . PRO A 1 64 ? 18.640 6.602 16.427 1.00 23.83 ? 64 PRO A N 1 +ATOM 371 C CA . PRO A 1 64 ? 17.851 5.382 16.587 1.00 24.35 ? 64 PRO A CA 1 +ATOM 372 C C . PRO A 1 64 ? 17.853 4.863 18.012 1.00 25.44 ? 64 PRO A C 1 +ATOM 373 O O . PRO A 1 64 ? 18.827 5.082 18.751 1.00 25.98 ? 64 PRO A O 1 +ATOM 374 C CB . PRO A 1 64 ? 18.499 4.371 15.627 1.00 23.95 ? 64 PRO A CB 1 +ATOM 375 C CG . PRO A 1 64 ? 19.774 4.957 15.179 1.00 23.67 ? 64 PRO A CG 1 +ATOM 376 C CD . PRO A 1 64 ? 19.744 6.439 15.475 1.00 23.75 ? 64 PRO A CD 1 +ATOM 377 N N . ALA A 1 65 ? 16.792 4.173 18.399 1.00 26.56 ? 65 ALA A N 1 +ATOM 378 C CA . ALA A 1 65 ? 16.691 3.580 19.740 1.00 28.11 ? 65 ALA A CA 1 +ATOM 379 C C . ALA A 1 65 ? 17.923 2.666 19.915 1.00 29.73 ? 65 ALA A C 1 +ATOM 380 O O . ALA A 1 65 ? 18.509 2.197 18.935 1.00 29.84 ? 65 ALA A O 1 +ATOM 381 C CB . ALA A 1 65 ? 15.461 2.709 19.885 1.00 27.40 ? 65 ALA A CB 1 +ATOM 382 N N . THR A 1 66 ? 18.223 2.439 21.189 1.00 31.26 ? 66 THR A N 1 +ATOM 383 C CA . THR A 1 66 ? 19.392 1.585 21.541 1.00 32.32 ? 66 THR A CA 1 +ATOM 384 C C . THR A 1 66 ? 19.024 0.147 21.763 1.00 32.38 ? 66 THR A C 1 +ATOM 385 O O . THR A 1 66 ? 19.963 -0.692 21.902 1.00 32.94 ? 66 THR A O 1 +ATOM 386 C CB . THR A 1 66 ? 20.247 2.286 22.650 1.00 33.96 ? 66 THR A CB 1 +ATOM 387 O OG1 . THR A 1 66 ? 20.663 3.554 21.962 1.00 35.59 ? 66 THR A OG1 1 +ATOM 388 C CG2 . THR A 1 66 ? 21.508 1.548 23.102 1.00 34.37 ? 66 THR A CG2 1 +ATOM 389 N N . ASP A 1 67 ? 17.753 -0.225 21.717 1.00 31.80 ? 67 ASP A N 1 +ATOM 390 C CA . ASP A 1 67 ? 17.317 -1.607 21.933 1.00 31.33 ? 67 ASP A CA 1 +ATOM 391 C C . ASP A 1 67 ? 17.572 -2.552 20.772 1.00 31.31 ? 67 ASP A C 1 +ATOM 392 O O . ASP A 1 67 ? 17.005 -3.680 20.789 1.00 31.27 ? 67 ASP A O 1 +ATOM 393 C CB . ASP A 1 67 ? 15.789 -1.637 22.264 1.00 30.78 ? 67 ASP A CB 1 +ATOM 394 C CG . ASP A 1 67 ? 15.027 -1.077 21.078 1.00 31.00 ? 67 ASP A CG 1 +ATOM 395 O OD1 . ASP A 1 67 ? 15.688 -0.776 20.059 1.00 31.14 ? 67 ASP A OD1 1 +ATOM 396 O OD2 . ASP A 1 67 ? 13.794 -0.892 21.199 1.00 30.91 ? 67 ASP A OD2 1 +ATOM 397 N N . GLY A 1 68 ? 18.299 -2.125 19.764 1.00 31.35 ? 68 GLY A N 1 +ATOM 398 C CA . GLY A 1 68 ? 18.569 -2.991 18.583 1.00 30.67 ? 68 GLY A CA 1 +ATOM 399 C C . GLY A 1 68 ? 17.411 -3.058 17.599 1.00 29.92 ? 68 GLY A C 1 +ATOM 400 O O . GLY A 1 68 ? 17.220 -4.107 16.938 1.00 29.99 ? 68 GLY A O 1 +ATOM 401 N N . SER A 1 69 ? 16.613 -2.012 17.476 1.00 28.81 ? 69 SER A N 1 +ATOM 402 C CA . SER A 1 69 ? 15.505 -1.941 16.490 1.00 26.96 ? 69 SER A CA 1 +ATOM 403 C C . SER A 1 69 ? 16.194 -1.328 15.228 1.00 25.84 ? 69 SER A C 1 +ATOM 404 O O . SER A 1 69 ? 17.297 -0.758 15.401 1.00 26.04 ? 69 SER A O 1 +ATOM 405 C CB . SER A 1 69 ? 14.502 -0.876 16.882 1.00 27.05 ? 69 SER A CB 1 +ATOM 406 O OG . SER A 1 69 ? 13.910 -1.094 18.104 1.00 29.05 ? 69 SER A OG 1 +ATOM 407 N N . GLY A 1 70 ? 15.507 -1.407 14.122 1.00 24.34 ? 70 GLY A N 1 +ATOM 408 C CA . GLY A 1 70 ? 16.062 -0.857 12.851 1.00 22.71 ? 70 GLY A CA 1 +ATOM 409 C C . GLY A 1 70 ? 15.913 0.672 12.891 1.00 21.50 ? 70 GLY A C 1 +ATOM 410 O O . GLY A 1 70 ? 15.247 1.206 13.785 1.00 21.07 ? 70 GLY A O 1 +ATOM 411 N N . THR A 1 71 ? 16.541 1.317 11.955 1.00 21.01 ? 71 THR A N 1 +ATOM 412 C CA . THR A 1 71 ? 16.518 2.780 11.791 1.00 20.96 ? 71 THR A CA 1 +ATOM 413 C C . THR A 1 71 ? 15.534 3.146 10.672 1.00 20.82 ? 71 THR A C 1 +ATOM 414 O O . THR A 1 71 ? 15.748 2.701 9.510 1.00 21.63 ? 71 THR A O 1 +ATOM 415 C CB . THR A 1 71 ? 17.971 3.251 11.334 1.00 21.47 ? 71 THR A CB 1 +ATOM 416 O OG1 . THR A 1 71 ? 18.891 2.854 12.379 1.00 22.30 ? 71 THR A OG1 1 +ATOM 417 C CG2 . THR A 1 71 ? 18.057 4.728 10.967 1.00 21.36 ? 71 THR A CG2 1 +ATOM 418 N N . ALA A 1 72 ? 14.515 3.894 10.974 1.00 19.92 ? 72 ALA A N 1 +ATOM 419 C CA . ALA A 1 72 ? 13.488 4.310 10.000 1.00 19.22 ? 72 ALA A CA 1 +ATOM 420 C C . ALA A 1 72 ? 14.093 5.303 9.014 1.00 19.03 ? 72 ALA A C 1 +ATOM 421 O O . ALA A 1 72 ? 14.913 6.169 9.418 1.00 19.56 ? 72 ALA A O 1 +ATOM 422 C CB . ALA A 1 72 ? 12.304 4.874 10.745 1.00 18.54 ? 72 ALA A CB 1 +ATOM 423 N N . LEU A 1 73 ? 13.733 5.170 7.752 1.00 18.24 ? 73 LEU A N 1 +ATOM 424 C CA . LEU A 1 73 ? 14.277 6.062 6.705 1.00 17.90 ? 73 LEU A CA 1 +ATOM 425 C C . LEU A 1 73 ? 13.342 6.067 5.498 1.00 17.49 ? 73 LEU A C 1 +ATOM 426 O O . LEU A 1 73 ? 12.448 5.208 5.391 1.00 17.30 ? 73 LEU A O 1 +ATOM 427 C CB . LEU A 1 73 ? 15.715 5.592 6.422 1.00 17.99 ? 73 LEU A CB 1 +ATOM 428 C CG . LEU A 1 73 ? 15.995 4.578 5.345 1.00 18.31 ? 73 LEU A CG 1 +ATOM 429 C CD1 . LEU A 1 73 ? 17.457 4.185 5.226 1.00 18.18 ? 73 LEU A CD1 1 +ATOM 430 C CD2 . LEU A 1 73 ? 15.158 3.314 5.523 1.00 18.78 ? 73 LEU A CD2 1 +ATOM 431 N N . GLY A 1 74 ? 13.570 7.022 4.605 1.00 16.96 ? 74 GLY A N 1 +ATOM 432 C CA . GLY A 1 74 ? 12.801 7.136 3.367 1.00 16.50 ? 74 GLY A CA 1 +ATOM 433 C C . GLY A 1 74 ? 13.561 8.018 2.376 1.00 16.33 ? 74 GLY A C 1 +ATOM 434 O O . GLY A 1 74 ? 14.414 8.817 2.784 1.00 16.59 ? 74 GLY A O 1 +ATOM 435 N N . TRP A 1 75 ? 13.225 7.855 1.107 1.00 15.77 ? 75 TRP A N 1 +ATOM 436 C CA . TRP A 1 75 ? 13.811 8.648 0.020 1.00 15.12 ? 75 TRP A CA 1 +ATOM 437 C C . TRP A 1 75 ? 12.837 8.654 -1.170 1.00 14.91 ? 75 TRP A C 1 +ATOM 438 O O . TRP A 1 75 ? 11.902 7.847 -1.231 1.00 14.72 ? 75 TRP A O 1 +ATOM 439 C CB . TRP A 1 75 ? 15.236 8.312 -0.283 1.00 14.17 ? 75 TRP A CB 1 +ATOM 440 C CG . TRP A 1 75 ? 15.417 7.049 -1.063 1.00 14.53 ? 75 TRP A CG 1 +ATOM 441 C CD1 . TRP A 1 75 ? 15.457 6.916 -2.424 1.00 14.24 ? 75 TRP A CD1 1 +ATOM 442 C CD2 . TRP A 1 75 ? 15.552 5.722 -0.516 1.00 13.95 ? 75 TRP A CD2 1 +ATOM 443 N NE1 . TRP A 1 75 ? 15.635 5.591 -2.754 1.00 14.44 ? 75 TRP A NE1 1 +ATOM 444 C CE2 . TRP A 1 75 ? 15.698 4.840 -1.611 1.00 13.93 ? 75 TRP A CE2 1 +ATOM 445 C CE3 . TRP A 1 75 ? 15.583 5.223 0.777 1.00 13.73 ? 75 TRP A CE3 1 +ATOM 446 C CZ2 . TRP A 1 75 ? 15.868 3.475 -1.452 1.00 13.67 ? 75 TRP A CZ2 1 +ATOM 447 C CZ3 . TRP A 1 75 ? 15.768 3.854 0.938 1.00 14.12 ? 75 TRP A CZ3 1 +ATOM 448 C CH2 . TRP A 1 75 ? 15.902 2.986 -0.153 1.00 13.90 ? 75 TRP A CH2 1 +ATOM 449 N N . THR A 1 76 ? 13.030 9.607 -2.049 1.00 14.94 ? 76 THR A N 1 +ATOM 450 C CA . THR A 1 76 ? 12.293 9.887 -3.245 1.00 14.73 ? 76 THR A CA 1 +ATOM 451 C C . THR A 1 76 ? 13.278 10.132 -4.426 1.00 14.64 ? 76 THR A C 1 +ATOM 452 O O . THR A 1 76 ? 14.368 10.650 -4.318 1.00 13.99 ? 76 THR A O 1 +ATOM 453 C CB . THR A 1 76 ? 11.424 11.227 -3.172 1.00 15.11 ? 76 THR A CB 1 +ATOM 454 O OG1 . THR A 1 76 ? 10.747 11.212 -1.881 1.00 16.46 ? 76 THR A OG1 1 +ATOM 455 C CG2 . THR A 1 76 ? 10.489 11.480 -4.337 1.00 14.05 ? 76 THR A CG2 1 +ATOM 456 N N . VAL A 1 77 ? 12.732 9.736 -5.573 1.00 15.13 ? 77 VAL A N 1 +ATOM 457 C CA . VAL A 1 77 ? 13.345 9.878 -6.879 1.00 15.41 ? 77 VAL A CA 1 +ATOM 458 C C . VAL A 1 77 ? 12.246 10.332 -7.868 1.00 15.79 ? 77 VAL A C 1 +ATOM 459 O O . VAL A 1 77 ? 11.257 9.599 -7.967 1.00 15.84 ? 77 VAL A O 1 +ATOM 460 C CB . VAL A 1 77 ? 13.959 8.552 -7.374 1.00 15.49 ? 77 VAL A CB 1 +ATOM 461 C CG1 . VAL A 1 77 ? 14.371 8.642 -8.838 1.00 15.47 ? 77 VAL A CG1 1 +ATOM 462 C CG2 . VAL A 1 77 ? 15.104 8.076 -6.503 1.00 15.45 ? 77 VAL A CG2 1 +ATOM 463 N N . ALA A 1 78 ? 12.448 11.484 -8.459 1.00 16.38 ? 78 ALA A N 1 +ATOM 464 C CA . ALA A 1 78 ? 11.527 11.980 -9.524 1.00 16.81 ? 78 ALA A CA 1 +ATOM 465 C C . ALA A 1 78 ? 12.254 11.469 -10.801 1.00 17.43 ? 78 ALA A C 1 +ATOM 466 O O . ALA A 1 78 ? 13.432 11.828 -10.998 1.00 17.74 ? 78 ALA A O 1 +ATOM 467 C CB . ALA A 1 78 ? 11.341 13.462 -9.535 1.00 15.89 ? 78 ALA A CB 1 +ATOM 468 N N . TRP A 1 79 ? 11.572 10.629 -11.544 1.00 17.93 ? 79 TRP A N 1 +ATOM 469 C CA . TRP A 1 79 ? 12.090 9.978 -12.733 1.00 18.38 ? 79 TRP A CA 1 +ATOM 470 C C . TRP A 1 79 ? 12.350 10.830 -13.954 1.00 19.61 ? 79 TRP A C 1 +ATOM 471 O O . TRP A 1 79 ? 11.865 10.561 -15.078 1.00 19.91 ? 79 TRP A O 1 +ATOM 472 C CB . TRP A 1 79 ? 11.396 8.658 -13.040 1.00 15.89 ? 79 TRP A CB 1 +ATOM 473 C CG . TRP A 1 79 ? 11.396 7.697 -11.898 1.00 14.50 ? 79 TRP A CG 1 +ATOM 474 C CD1 . TRP A 1 79 ? 10.366 7.465 -11.028 1.00 13.80 ? 79 TRP A CD1 1 +ATOM 475 C CD2 . TRP A 1 79 ? 12.478 6.839 -11.487 1.00 13.65 ? 79 TRP A CD2 1 +ATOM 476 N NE1 . TRP A 1 79 ? 10.747 6.511 -10.106 1.00 13.50 ? 79 TRP A NE1 1 +ATOM 477 C CE2 . TRP A 1 79 ? 12.027 6.115 -10.358 1.00 13.32 ? 79 TRP A CE2 1 +ATOM 478 C CE3 . TRP A 1 79 ? 13.763 6.620 -11.971 1.00 13.05 ? 79 TRP A CE3 1 +ATOM 479 C CZ2 . TRP A 1 79 ? 12.815 5.175 -9.707 1.00 12.85 ? 79 TRP A CZ2 1 +ATOM 480 C CZ3 . TRP A 1 79 ? 14.556 5.692 -11.320 1.00 12.55 ? 79 TRP A CZ3 1 +ATOM 481 C CH2 . TRP A 1 79 ? 14.085 4.970 -10.228 1.00 12.71 ? 79 TRP A CH2 1 +ATOM 482 N N . LYS A 1 80 ? 13.182 11.819 -13.756 1.00 20.50 ? 80 LYS A N 1 +ATOM 483 C CA . LYS A 1 80 ? 13.627 12.753 -14.770 1.00 22.10 ? 80 LYS A CA 1 +ATOM 484 C C . LYS A 1 80 ? 15.121 13.069 -14.602 1.00 23.13 ? 80 LYS A C 1 +ATOM 485 O O . LYS A 1 80 ? 15.569 13.442 -13.502 1.00 23.31 ? 80 LYS A O 1 +ATOM 486 C CB . LYS A 1 80 ? 12.848 14.060 -14.662 1.00 22.90 ? 80 LYS A CB 1 +ATOM 487 C CG . LYS A 1 80 ? 13.478 15.213 -15.433 1.00 23.45 ? 80 LYS A CG 1 +ATOM 488 C CD . LYS A 1 80 ? 12.636 16.462 -15.313 1.00 24.90 ? 80 LYS A CD 1 +ATOM 489 C CE . LYS A 1 80 ? 13.167 17.544 -16.231 1.00 26.54 ? 80 LYS A CE 1 +ATOM 490 N NZ . LYS A 1 80 ? 14.615 17.805 -15.973 1.00 27.56 ? 80 LYS A NZ 1 +ATOM 491 N N . ASN A 1 81 ? 15.843 12.895 -15.679 1.00 24.04 ? 81 ASN A N 1 +ATOM 492 C CA . ASN A 1 81 ? 17.289 13.196 -15.767 1.00 24.85 ? 81 ASN A CA 1 +ATOM 493 C C . ASN A 1 81 ? 17.477 13.787 -17.178 1.00 26.05 ? 81 ASN A C 1 +ATOM 494 O O . ASN A 1 81 ? 16.462 14.057 -17.869 1.00 26.40 ? 81 ASN A O 1 +ATOM 495 C CB . ASN A 1 81 ? 18.184 12.065 -15.367 1.00 23.44 ? 81 ASN A CB 1 +ATOM 496 C CG . ASN A 1 81 ? 18.187 10.899 -16.333 1.00 23.03 ? 81 ASN A CG 1 +ATOM 497 O OD1 . ASN A 1 81 ? 17.588 11.000 -17.403 1.00 23.38 ? 81 ASN A OD1 1 +ATOM 498 N ND2 . ASN A 1 81 ? 18.838 9.791 -15.984 1.00 22.69 ? 81 ASN A ND2 1 +ATOM 499 N N . ASN A 1 82 ? 18.707 13.987 -17.578 1.00 27.13 ? 82 ASN A N 1 +ATOM 500 C CA . ASN A 1 82 ? 19.071 14.534 -18.878 1.00 27.55 ? 82 ASN A CA 1 +ATOM 501 C C . ASN A 1 82 ? 18.641 13.664 -20.049 1.00 27.53 ? 82 ASN A C 1 +ATOM 502 O O . ASN A 1 82 ? 18.407 14.230 -21.126 1.00 27.96 ? 82 ASN A O 1 +ATOM 503 C CB . ASN A 1 82 ? 20.596 14.773 -18.947 1.00 29.47 ? 82 ASN A CB 1 +ATOM 504 C CG . ASN A 1 82 ? 20.921 16.081 -18.256 1.00 31.26 ? 82 ASN A CG 1 +ATOM 505 O OD1 . ASN A 1 82 ? 20.259 17.088 -18.602 1.00 32.58 ? 82 ASN A OD1 1 +ATOM 506 N ND2 . ASN A 1 82 ? 21.827 16.026 -17.290 1.00 31.52 ? 82 ASN A ND2 1 +ATOM 507 N N . TYR A 1 83 ? 18.618 12.368 -19.874 1.00 27.15 ? 83 TYR A N 1 +ATOM 508 C CA . TYR A 1 83 ? 18.255 11.426 -20.913 1.00 27.24 ? 83 TYR A CA 1 +ATOM 509 C C . TYR A 1 83 ? 16.773 11.249 -21.059 1.00 27.16 ? 83 TYR A C 1 +ATOM 510 O O . TYR A 1 83 ? 16.358 11.075 -22.240 1.00 28.09 ? 83 TYR A O 1 +ATOM 511 C CB . TYR A 1 83 ? 19.005 10.081 -20.801 1.00 28.45 ? 83 TYR A CB 1 +ATOM 512 C CG . TYR A 1 83 ? 20.473 10.357 -20.488 1.00 29.58 ? 83 TYR A CG 1 +ATOM 513 C CD1 . TYR A 1 83 ? 21.336 10.798 -21.483 1.00 29.81 ? 83 TYR A CD1 1 +ATOM 514 C CD2 . TYR A 1 83 ? 20.954 10.235 -19.182 1.00 30.17 ? 83 TYR A CD2 1 +ATOM 515 C CE1 . TYR A 1 83 ? 22.663 11.078 -21.203 1.00 30.28 ? 83 TYR A CE1 1 +ATOM 516 C CE2 . TYR A 1 83 ? 22.285 10.500 -18.891 1.00 30.88 ? 83 TYR A CE2 1 +ATOM 517 C CZ . TYR A 1 83 ? 23.138 10.924 -19.912 1.00 30.86 ? 83 TYR A CZ 1 +ATOM 518 O OH . TYR A 1 83 ? 24.448 11.237 -19.653 1.00 31.59 ? 83 TYR A OH 1 +ATOM 519 N N . ARG A 1 84 ? 15.998 11.279 -19.987 1.00 26.27 ? 84 ARG A N 1 +ATOM 520 C CA . ARG A 1 84 ? 14.559 11.133 -20.114 1.00 25.50 ? 84 ARG A CA 1 +ATOM 521 C C . ARG A 1 84 ? 13.740 11.606 -18.940 1.00 24.90 ? 84 ARG A C 1 +ATOM 522 O O . ARG A 1 84 ? 14.264 11.998 -17.910 1.00 25.04 ? 84 ARG A O 1 +ATOM 523 C CB . ARG A 1 84 ? 14.067 9.799 -20.570 1.00 25.45 ? 84 ARG A CB 1 +ATOM 524 C CG . ARG A 1 84 ? 14.396 8.599 -19.751 1.00 25.46 ? 84 ARG A CG 1 +ATOM 525 C CD . ARG A 1 84 ? 14.694 7.463 -20.654 1.00 25.86 ? 84 ARG A CD 1 +ATOM 526 N NE . ARG A 1 84 ? 13.672 6.441 -20.703 1.00 26.45 ? 84 ARG A NE 1 +ATOM 527 C CZ . ARG A 1 84 ? 14.056 5.262 -21.245 1.00 27.63 ? 84 ARG A CZ 1 +ATOM 528 N NH1 . ARG A 1 84 ? 15.284 5.196 -21.737 1.00 27.76 ? 84 ARG A NH1 1 +ATOM 529 N NH2 . ARG A 1 84 ? 13.245 4.221 -21.309 1.00 28.19 ? 84 ARG A NH2 1 +ATOM 530 N N . ASN A 1 85 ? 12.436 11.554 -19.191 1.00 24.18 ? 85 ASN A N 1 +ATOM 531 C CA . ASN A 1 85 ? 11.424 11.939 -18.209 1.00 23.67 ? 85 ASN A CA 1 +ATOM 532 C C . ASN A 1 85 ? 10.236 10.987 -18.272 1.00 23.49 ? 85 ASN A C 1 +ATOM 533 O O . ASN A 1 85 ? 9.482 11.013 -19.255 1.00 24.37 ? 85 ASN A O 1 +ATOM 534 C CB . ASN A 1 85 ? 11.036 13.400 -18.398 1.00 23.41 ? 85 ASN A CB 1 +ATOM 535 C CG . ASN A 1 85 ? 10.149 13.875 -17.262 1.00 23.27 ? 85 ASN A CG 1 +ATOM 536 O OD1 . ASN A 1 85 ? 9.665 12.989 -16.532 1.00 24.35 ? 85 ASN A OD1 1 +ATOM 537 N ND2 . ASN A 1 85 ? 9.971 15.168 -17.076 1.00 22.73 ? 85 ASN A ND2 1 +ATOM 538 N N . ALA A 1 86 ? 10.072 10.186 -17.240 1.00 22.56 ? 86 ALA A N 1 +ATOM 539 C CA . ALA A 1 86 ? 8.960 9.230 -17.165 1.00 21.61 ? 86 ALA A CA 1 +ATOM 540 C C . ALA A 1 86 ? 7.717 9.878 -16.568 1.00 21.24 ? 86 ALA A C 1 +ATOM 541 O O . ALA A 1 86 ? 6.646 9.234 -16.561 1.00 21.73 ? 86 ALA A O 1 +ATOM 542 C CB . ALA A 1 86 ? 9.385 8.002 -16.386 1.00 20.92 ? 86 ALA A CB 1 +ATOM 543 N N . HIS A 1 87 ? 7.823 11.090 -16.077 1.00 20.57 ? 87 HIS A N 1 +ATOM 544 C CA . HIS A 1 87 ? 6.696 11.798 -15.450 1.00 19.97 ? 87 HIS A CA 1 +ATOM 545 C C . HIS A 1 87 ? 6.076 10.917 -14.348 1.00 19.43 ? 87 HIS A C 1 +ATOM 546 O O . HIS A 1 87 ? 4.884 10.606 -14.391 1.00 19.61 ? 87 HIS A O 1 +ATOM 547 C CB . HIS A 1 87 ? 5.555 12.087 -16.439 1.00 20.34 ? 87 HIS A CB 1 +ATOM 548 C CG . HIS A 1 87 ? 6.038 12.877 -17.613 1.00 21.05 ? 87 HIS A CG 1 +ATOM 549 N ND1 . HIS A 1 87 ? 6.649 14.124 -17.480 1.00 21.65 ? 87 HIS A ND1 1 +ATOM 550 C CD2 . HIS A 1 87 ? 5.994 12.597 -18.923 1.00 20.84 ? 87 HIS A CD2 1 +ATOM 551 C CE1 . HIS A 1 87 ? 6.956 14.569 -18.677 1.00 21.66 ? 87 HIS A CE1 1 +ATOM 552 N NE2 . HIS A 1 87 ? 6.571 13.658 -19.559 1.00 21.85 ? 87 HIS A NE2 1 +ATOM 553 N N . SER A 1 88 ? 6.913 10.561 -13.394 1.00 18.70 ? 88 SER A N 1 +ATOM 554 C CA . SER A 1 88 ? 6.558 9.721 -12.259 1.00 17.73 ? 88 SER A CA 1 +ATOM 555 C C . SER A 1 88 ? 7.591 9.888 -11.147 1.00 17.12 ? 88 SER A C 1 +ATOM 556 O O . SER A 1 88 ? 8.710 10.323 -11.410 1.00 17.39 ? 88 SER A O 1 +ATOM 557 C CB . SER A 1 88 ? 6.493 8.253 -12.705 1.00 17.06 ? 88 SER A CB 1 +ATOM 558 O OG . SER A 1 88 ? 7.736 7.828 -13.160 1.00 16.41 ? 88 SER A OG 1 +ATOM 559 N N . ALA A 1 89 ? 7.186 9.518 -9.947 1.00 16.25 ? 89 ALA A N 1 +ATOM 560 C CA . ALA A 1 89 ? 8.013 9.587 -8.736 1.00 15.29 ? 89 ALA A CA 1 +ATOM 561 C C . ALA A 1 89 ? 7.790 8.344 -7.856 1.00 14.33 ? 89 ALA A C 1 +ATOM 562 O O . ALA A 1 89 ? 6.644 7.842 -7.727 1.00 14.52 ? 89 ALA A O 1 +ATOM 563 C CB . ALA A 1 89 ? 7.585 10.849 -7.944 1.00 14.84 ? 89 ALA A CB 1 +ATOM 564 N N . THR A 1 90 ? 8.861 7.860 -7.267 1.00 12.99 ? 90 THR A N 1 +ATOM 565 C CA . THR A 1 90 ? 8.845 6.726 -6.375 1.00 12.14 ? 90 THR A CA 1 +ATOM 566 C C . THR A 1 90 ? 9.315 7.185 -4.990 1.00 12.03 ? 90 THR A C 1 +ATOM 567 O O . THR A 1 90 ? 10.217 8.028 -4.857 1.00 12.59 ? 90 THR A O 1 +ATOM 568 C CB . THR A 1 90 ? 9.724 5.510 -6.831 1.00 12.01 ? 90 THR A CB 1 +ATOM 569 O OG1 . THR A 1 90 ? 9.299 5.115 -8.166 1.00 12.26 ? 90 THR A OG1 1 +ATOM 570 C CG2 . THR A 1 90 ? 9.717 4.302 -5.875 1.00 11.71 ? 90 THR A CG2 1 +ATOM 571 N N . THR A 1 91 ? 8.698 6.611 -3.984 1.00 11.69 ? 91 THR A N 1 +ATOM 572 C CA . THR A 1 91 ? 9.047 6.864 -2.594 1.00 11.63 ? 91 THR A CA 1 +ATOM 573 C C . THR A 1 91 ? 9.217 5.480 -1.920 1.00 11.86 ? 91 THR A C 1 +ATOM 574 O O . THR A 1 91 ? 8.340 4.614 -2.090 1.00 11.93 ? 91 THR A O 1 +ATOM 575 C CB . THR A 1 91 ? 8.130 7.819 -1.781 1.00 10.59 ? 91 THR A CB 1 +ATOM 576 O OG1 . THR A 1 91 ? 6.912 7.087 -1.511 1.00 10.21 ? 91 THR A OG1 1 +ATOM 577 C CG2 . THR A 1 91 ? 7.930 9.217 -2.349 1.00 9.91 ? 91 THR A CG2 1 +ATOM 578 N N . TRP A 1 92 ? 10.373 5.355 -1.274 1.00 11.89 ? 92 TRP A N 1 +ATOM 579 C CA . TRP A 1 92 ? 10.731 4.136 -0.556 1.00 12.12 ? 92 TRP A CA 1 +ATOM 580 C C . TRP A 1 92 ? 10.705 4.479 0.950 1.00 12.88 ? 92 TRP A C 1 +ATOM 581 O O . TRP A 1 92 ? 11.404 5.416 1.370 1.00 13.11 ? 92 TRP A O 1 +ATOM 582 C CB . TRP A 1 92 ? 12.117 3.616 -0.895 1.00 10.75 ? 92 TRP A CB 1 +ATOM 583 C CG . TRP A 1 92 ? 12.359 2.952 -2.197 1.00 9.98 ? 92 TRP A CG 1 +ATOM 584 C CD1 . TRP A 1 92 ? 12.351 1.587 -2.463 1.00 9.42 ? 92 TRP A CD1 1 +ATOM 585 C CD2 . TRP A 1 92 ? 12.675 3.590 -3.451 1.00 8.76 ? 92 TRP A CD2 1 +ATOM 586 N NE1 . TRP A 1 92 ? 12.640 1.370 -3.782 1.00 9.19 ? 92 TRP A NE1 1 +ATOM 587 C CE2 . TRP A 1 92 ? 12.827 2.576 -4.412 1.00 8.45 ? 92 TRP A CE2 1 +ATOM 588 C CE3 . TRP A 1 92 ? 12.779 4.920 -3.827 1.00 8.73 ? 92 TRP A CE3 1 +ATOM 589 C CZ2 . TRP A 1 92 ? 13.121 2.852 -5.733 1.00 8.07 ? 92 TRP A CZ2 1 +ATOM 590 C CZ3 . TRP A 1 92 ? 13.066 5.198 -5.158 1.00 8.79 ? 92 TRP A CZ3 1 +ATOM 591 C CH2 . TRP A 1 92 ? 13.239 4.181 -6.093 1.00 8.31 ? 92 TRP A CH2 1 +ATOM 592 N N . SER A 1 93 ? 9.954 3.694 1.656 1.00 13.41 ? 93 SER A N 1 +ATOM 593 C CA . SER A 1 93 ? 9.809 3.787 3.113 1.00 14.09 ? 93 SER A CA 1 +ATOM 594 C C . SER A 1 93 ? 10.202 2.433 3.716 1.00 14.97 ? 93 SER A C 1 +ATOM 595 O O . SER A 1 93 ? 9.590 1.377 3.419 1.00 15.28 ? 93 SER A O 1 +ATOM 596 C CB . SER A 1 93 ? 8.402 4.195 3.478 1.00 13.92 ? 93 SER A CB 1 +ATOM 597 O OG . SER A 1 93 ? 8.201 4.323 4.860 1.00 14.10 ? 93 SER A OG 1 +ATOM 598 N N . GLY A 1 94 ? 11.223 2.451 4.556 1.00 15.72 ? 94 GLY A N 1 +ATOM 599 C CA . GLY A 1 94 ? 11.686 1.224 5.216 1.00 16.61 ? 94 GLY A CA 1 +ATOM 600 C C . GLY A 1 94 ? 12.550 1.501 6.418 1.00 17.64 ? 94 GLY A C 1 +ATOM 601 O O . GLY A 1 94 ? 12.506 2.574 7.048 1.00 17.97 ? 94 GLY A O 1 +ATOM 602 N N . GLN A 1 95 ? 13.328 0.495 6.777 1.00 18.62 ? 95 GLN A N 1 +ATOM 603 C CA . GLN A 1 95 ? 14.243 0.581 7.925 1.00 19.57 ? 95 GLN A CA 1 +ATOM 604 C C . GLN A 1 95 ? 15.558 -0.114 7.594 1.00 20.66 ? 95 GLN A C 1 +ATOM 605 O O . GLN A 1 95 ? 15.631 -1.064 6.789 1.00 20.54 ? 95 GLN A O 1 +ATOM 606 C CB . GLN A 1 95 ? 13.584 0.119 9.192 1.00 19.25 ? 95 GLN A CB 1 +ATOM 607 C CG . GLN A 1 95 ? 13.144 -1.305 9.245 1.00 19.46 ? 95 GLN A CG 1 +ATOM 608 C CD . GLN A 1 95 ? 12.425 -1.656 10.528 1.00 19.84 ? 95 GLN A CD 1 +ATOM 609 O OE1 . GLN A 1 95 ? 11.380 -2.305 10.536 1.00 20.62 ? 95 GLN A OE1 1 +ATOM 610 N NE2 . GLN A 1 95 ? 12.975 -1.206 11.645 1.00 19.96 ? 95 GLN A NE2 1 +ATOM 611 N N . TYR A 1 96 ? 16.601 0.437 8.173 1.00 21.87 ? 96 TYR A N 1 +ATOM 612 C CA . TYR A 1 96 ? 17.969 -0.090 8.024 1.00 23.55 ? 96 TYR A CA 1 +ATOM 613 C C . TYR A 1 96 ? 18.223 -1.053 9.193 1.00 24.58 ? 96 TYR A C 1 +ATOM 614 O O . TYR A 1 96 ? 17.870 -0.739 10.342 1.00 24.27 ? 96 TYR A O 1 +ATOM 615 C CB . TYR A 1 96 ? 18.974 1.059 8.020 1.00 24.51 ? 96 TYR A CB 1 +ATOM 616 C CG . TYR A 1 96 ? 20.393 0.635 8.286 1.00 25.50 ? 96 TYR A CG 1 +ATOM 617 C CD1 . TYR A 1 96 ? 21.151 -0.032 7.322 1.00 26.19 ? 96 TYR A CD1 1 +ATOM 618 C CD2 . TYR A 1 96 ? 20.992 0.908 9.512 1.00 25.90 ? 96 TYR A CD2 1 +ATOM 619 C CE1 . TYR A 1 96 ? 22.475 -0.406 7.566 1.00 26.85 ? 96 TYR A CE1 1 +ATOM 620 C CE2 . TYR A 1 96 ? 22.292 0.524 9.786 1.00 26.36 ? 96 TYR A CE2 1 +ATOM 621 C CZ . TYR A 1 96 ? 23.032 -0.122 8.807 1.00 27.20 ? 96 TYR A CZ 1 +ATOM 622 O OH . TYR A 1 96 ? 24.324 -0.458 9.105 1.00 28.45 ? 96 TYR A OH 1 +ATOM 623 N N . VAL A 1 97 ? 18.768 -2.191 8.865 1.00 26.00 ? 97 VAL A N 1 +ATOM 624 C CA . VAL A 1 97 ? 19.099 -3.245 9.852 1.00 27.69 ? 97 VAL A CA 1 +ATOM 625 C C . VAL A 1 97 ? 20.587 -3.587 9.727 1.00 29.42 ? 97 VAL A C 1 +ATOM 626 O O . VAL A 1 97 ? 21.045 -4.127 8.695 1.00 29.45 ? 97 VAL A O 1 +ATOM 627 C CB . VAL A 1 97 ? 18.154 -4.429 9.684 1.00 27.28 ? 97 VAL A CB 1 +ATOM 628 C CG1 . VAL A 1 97 ? 18.491 -5.553 10.648 1.00 27.15 ? 97 VAL A CG1 1 +ATOM 629 C CG2 . VAL A 1 97 ? 16.714 -3.981 9.821 1.00 27.37 ? 97 VAL A CG2 1 +ATOM 630 N N . GLY A 1 98 ? 21.319 -3.218 10.770 1.00 31.06 ? 98 GLY A N 1 +ATOM 631 C CA . GLY A 1 98 ? 22.762 -3.431 10.808 1.00 33.05 ? 98 GLY A CA 1 +ATOM 632 C C . GLY A 1 98 ? 23.127 -4.851 11.210 1.00 34.63 ? 98 GLY A C 1 +ATOM 633 O O . GLY A 1 98 ? 22.271 -5.676 11.597 1.00 34.73 ? 98 GLY A O 1 +ATOM 634 N N . GLY A 1 99 ? 24.441 -5.104 11.087 1.00 35.96 ? 99 GLY A N 1 +ATOM 635 C CA . GLY A 1 99 ? 24.980 -6.419 11.461 1.00 37.50 ? 99 GLY A CA 1 +ATOM 636 C C . GLY A 1 99 ? 25.829 -7.071 10.383 1.00 38.52 ? 99 GLY A C 1 +ATOM 637 O O . GLY A 1 99 ? 26.313 -6.437 9.426 1.00 38.69 ? 99 GLY A O 1 +ATOM 638 N N . ALA A 1 100 ? 26.020 -8.366 10.624 1.00 39.19 ? 100 ALA A N 1 +ATOM 639 C CA . ALA A 1 100 ? 26.839 -9.199 9.704 1.00 39.75 ? 100 ALA A CA 1 +ATOM 640 C C . ALA A 1 100 ? 26.397 -8.853 8.276 1.00 39.93 ? 100 ALA A C 1 +ATOM 641 O O . ALA A 1 100 ? 27.150 -8.228 7.494 1.00 40.36 ? 100 ALA A O 1 +ATOM 642 C CB . ALA A 1 100 ? 26.615 -10.656 10.062 1.00 40.29 ? 100 ALA A CB 1 +ATOM 643 N N . GLU A 1 101 ? 25.153 -9.237 8.008 1.00 39.47 ? 101 GLU A N 1 +ATOM 644 C CA . GLU A 1 101 ? 24.564 -8.952 6.689 1.00 39.03 ? 101 GLU A CA 1 +ATOM 645 C C . GLU A 1 101 ? 23.564 -7.803 6.831 1.00 37.18 ? 101 GLU A C 1 +ATOM 646 O O . GLU A 1 101 ? 22.359 -8.027 7.060 1.00 37.62 ? 101 GLU A O 1 +ATOM 647 C CB . GLU A 1 101 ? 23.860 -10.174 6.145 1.00 43.12 ? 101 GLU A CB 1 +ATOM 648 C CG . GLU A 1 101 ? 24.574 -11.527 6.179 1.00 47.15 ? 101 GLU A CG 1 +ATOM 649 C CD . GLU A 1 101 ? 25.825 -11.602 5.346 1.00 50.09 ? 101 GLU A CD 1 +ATOM 650 O OE1 . GLU A 1 101 ? 26.013 -10.920 4.338 1.00 51.19 ? 101 GLU A OE1 1 +ATOM 651 O OE2 . GLU A 1 101 ? 26.652 -12.448 5.792 1.00 51.32 ? 101 GLU A OE2 1 +ATOM 652 N N . ALA A 1 102 ? 24.053 -6.585 6.719 1.00 34.93 ? 102 ALA A N 1 +ATOM 653 C CA . ALA A 1 102 ? 23.224 -5.380 6.804 1.00 32.66 ? 102 ALA A CA 1 +ATOM 654 C C . ALA A 1 102 ? 22.243 -5.398 5.622 1.00 31.04 ? 102 ALA A C 1 +ATOM 655 O O . ALA A 1 102 ? 22.580 -5.800 4.506 1.00 30.91 ? 102 ALA A O 1 +ATOM 656 C CB . ALA A 1 102 ? 24.064 -4.111 6.742 1.00 32.34 ? 102 ALA A CB 1 +ATOM 657 N N . ARG A 1 103 ? 21.055 -4.912 5.920 1.00 23.89 ? 103 ARG A N 1 +ATOM 658 C CA . ARG A 1 103 ? 19.956 -4.850 4.941 1.00 22.76 ? 103 ARG A CA 1 +ATOM 659 C C . ARG A 1 103 ? 19.123 -3.586 5.131 1.00 22.06 ? 103 ARG A C 1 +ATOM 660 O O . ARG A 1 103 ? 19.091 -2.995 6.230 1.00 21.80 ? 103 ARG A O 1 +ATOM 661 C CB . ARG A 1 103 ? 19.022 -6.077 5.301 1.00 22.51 ? 103 ARG A CB 1 +ATOM 662 C CG . ARG A 1 103 ? 18.971 -7.158 4.283 1.00 22.76 ? 103 ARG A CG 1 +ATOM 663 C CD . ARG A 1 103 ? 19.037 -8.584 4.833 1.00 23.33 ? 103 ARG A CD 1 +ATOM 664 N NE . ARG A 1 103 ? 18.488 -9.473 3.703 1.00 23.79 ? 103 ARG A NE 1 +ATOM 665 C CZ . ARG A 1 103 ? 19.057 -9.246 2.480 1.00 24.21 ? 103 ARG A CZ 1 +ATOM 666 N NH1 . ARG A 1 103 ? 20.293 -8.670 2.501 1.00 23.94 ? 103 ARG A NH1 1 +ATOM 667 N NH2 . ARG A 1 103 ? 18.560 -9.757 1.334 1.00 24.28 ? 103 ARG A NH2 1 +ATOM 668 N N . ILE A 1 104 ? 18.452 -3.225 4.040 1.00 23.90 ? 104 ILE A N 1 +ATOM 669 C CA . ILE A 1 104 ? 17.494 -2.111 4.015 1.00 22.15 ? 104 ILE A CA 1 +ATOM 670 C C . ILE A 1 104 ? 16.187 -2.715 3.449 1.00 21.30 ? 104 ILE A C 1 +ATOM 671 O O . ILE A 1 104 ? 16.130 -3.096 2.272 1.00 20.95 ? 104 ILE A O 1 +ATOM 672 C CB . ILE A 1 104 ? 17.965 -0.841 3.294 1.00 20.85 ? 104 ILE A CB 1 +ATOM 673 C CG1 . ILE A 1 104 ? 19.262 -0.264 3.930 1.00 20.53 ? 104 ILE A CG1 1 +ATOM 674 C CG2 . ILE A 1 104 ? 16.875 0.271 3.235 1.00 20.21 ? 104 ILE A CG2 1 +ATOM 675 C CD1 . ILE A 1 104 ? 19.727 1.076 3.266 1.00 20.19 ? 104 ILE A CD1 1 +ATOM 676 N N . ASN A 1 105 ? 15.214 -2.883 4.308 1.00 20.76 ? 105 ASN A N 1 +ATOM 677 C CA . ASN A 1 105 ? 13.897 -3.426 3.913 1.00 20.37 ? 105 ASN A CA 1 +ATOM 678 C C . ASN A 1 105 ? 12.940 -2.249 3.677 1.00 19.33 ? 105 ASN A C 1 +ATOM 679 O O . ASN A 1 105 ? 12.733 -1.470 4.610 1.00 19.37 ? 105 ASN A O 1 +ATOM 680 C CB . ASN A 1 105 ? 13.332 -4.330 5.012 1.00 22.52 ? 105 ASN A CB 1 +ATOM 681 C CG . ASN A 1 105 ? 14.284 -5.511 5.213 1.00 24.49 ? 105 ASN A CG 1 +ATOM 682 O OD1 . ASN A 1 105 ? 14.764 -6.023 4.179 1.00 25.21 ? 105 ASN A OD1 1 +ATOM 683 N ND2 . ASN A 1 105 ? 14.544 -5.827 6.478 1.00 25.48 ? 105 ASN A ND2 1 +ATOM 684 N N . THR A 1 106 ? 12.372 -2.212 2.491 1.00 18.36 ? 106 THR A N 1 +ATOM 685 C CA . THR A 1 106 ? 11.451 -1.144 2.130 1.00 17.61 ? 106 THR A CA 1 +ATOM 686 C C . THR A 1 106 ? 10.193 -1.610 1.413 1.00 17.08 ? 106 THR A C 1 +ATOM 687 O O . THR A 1 106 ? 10.066 -2.726 0.905 1.00 17.42 ? 106 THR A O 1 +ATOM 688 C CB . THR A 1 106 ? 12.208 -0.093 1.177 1.00 17.06 ? 106 THR A CB 1 +ATOM 689 O OG1 . THR A 1 106 ? 12.332 -0.758 -0.117 1.00 16.38 ? 106 THR A OG1 1 +ATOM 690 C CG2 . THR A 1 106 ? 13.560 0.361 1.732 1.00 16.96 ? 106 THR A CG2 1 +ATOM 691 N N . GLN A 1 107 ? 9.272 -0.669 1.357 1.00 16.24 ? 107 GLN A N 1 +ATOM 692 C CA . GLN A 1 107 ? 8.001 -0.722 0.641 1.00 15.59 ? 107 GLN A CA 1 +ATOM 693 C C . GLN A 1 107 ? 8.027 0.595 -0.169 1.00 14.67 ? 107 GLN A C 1 +ATOM 694 O O . GLN A 1 107 ? 8.609 1.590 0.346 1.00 14.50 ? 107 GLN A O 1 +ATOM 695 C CB . GLN A 1 107 ? 6.727 -0.945 1.412 1.00 16.40 ? 107 GLN A CB 1 +ATOM 696 C CG . GLN A 1 107 ? 6.778 -2.259 2.139 1.00 17.80 ? 107 GLN A CG 1 +ATOM 697 C CD . GLN A 1 107 ? 5.510 -2.994 2.394 1.00 18.78 ? 107 GLN A CD 1 +ATOM 698 O OE1 . GLN A 1 107 ? 5.106 -3.157 3.559 1.00 18.27 ? 107 GLN A OE1 1 +ATOM 699 N NE2 . GLN A 1 107 ? 4.899 -3.530 1.313 1.00 19.43 ? 107 GLN A NE2 1 +ATOM 700 N N . TRP A 1 108 ? 7.500 0.559 -1.373 1.00 13.67 ? 108 TRP A N 1 +ATOM 701 C CA . TRP A 1 108 ? 7.536 1.790 -2.187 1.00 12.66 ? 108 TRP A CA 1 +ATOM 702 C C . TRP A 1 108 ? 6.199 2.047 -2.844 1.00 12.42 ? 108 TRP A C 1 +ATOM 703 O O . TRP A 1 108 ? 5.380 1.105 -3.001 1.00 12.62 ? 108 TRP A O 1 +ATOM 704 C CB . TRP A 1 108 ? 8.705 1.719 -3.183 1.00 11.18 ? 108 TRP A CB 1 +ATOM 705 C CG . TRP A 1 108 ? 8.786 0.499 -4.029 1.00 10.06 ? 108 TRP A CG 1 +ATOM 706 C CD1 . TRP A 1 108 ? 9.642 -0.563 -3.890 1.00 9.58 ? 108 TRP A CD1 1 +ATOM 707 C CD2 . TRP A 1 108 ? 7.994 0.204 -5.202 1.00 9.69 ? 108 TRP A CD2 1 +ATOM 708 N NE1 . TRP A 1 108 ? 9.418 -1.494 -4.866 1.00 10.02 ? 108 TRP A NE1 1 +ATOM 709 C CE2 . TRP A 1 108 ? 8.413 -1.051 -5.682 1.00 9.68 ? 108 TRP A CE2 1 +ATOM 710 C CE3 . TRP A 1 108 ? 6.966 0.880 -5.859 1.00 9.15 ? 108 TRP A CE3 1 +ATOM 711 C CZ2 . TRP A 1 108 ? 7.829 -1.643 -6.802 1.00 9.27 ? 108 TRP A CZ2 1 +ATOM 712 C CZ3 . TRP A 1 108 ? 6.387 0.292 -6.970 1.00 8.59 ? 108 TRP A CZ3 1 +ATOM 713 C CH2 . TRP A 1 108 ? 6.808 -0.945 -7.436 1.00 8.56 ? 108 TRP A CH2 1 +ATOM 714 N N . LEU A 1 109 ? 6.042 3.297 -3.239 1.00 12.14 ? 109 LEU A N 1 +ATOM 715 C CA . LEU A 1 109 ? 4.843 3.768 -3.948 1.00 12.41 ? 109 LEU A CA 1 +ATOM 716 C C . LEU A 1 109 ? 5.341 4.533 -5.199 1.00 12.56 ? 109 LEU A C 1 +ATOM 717 O O . LEU A 1 109 ? 6.095 5.494 -5.021 1.00 12.35 ? 109 LEU A O 1 +ATOM 718 C CB . LEU A 1 109 ? 4.009 4.669 -3.053 1.00 12.39 ? 109 LEU A CB 1 +ATOM 719 C CG . LEU A 1 109 ? 3.293 4.146 -1.827 1.00 12.36 ? 109 LEU A CG 1 +ATOM 720 C CD1 . LEU A 1 109 ? 2.655 5.305 -1.056 1.00 12.33 ? 109 LEU A CD1 1 +ATOM 721 C CD2 . LEU A 1 109 ? 2.227 3.163 -2.261 1.00 11.89 ? 109 LEU A CD2 1 +ATOM 722 N N . LEU A 1 110 ? 4.901 4.094 -6.353 1.00 12.71 ? 110 LEU A N 1 +ATOM 723 C CA . LEU A 1 110 ? 5.289 4.743 -7.631 1.00 12.81 ? 110 LEU A CA 1 +ATOM 724 C C . LEU A 1 110 ? 4.045 5.399 -8.204 1.00 13.27 ? 110 LEU A C 1 +ATOM 725 O O . LEU A 1 110 ? 3.041 4.730 -8.501 1.00 13.25 ? 110 LEU A O 1 +ATOM 726 C CB . LEU A 1 110 ? 5.954 3.677 -8.503 1.00 12.56 ? 110 LEU A CB 1 +ATOM 727 C CG . LEU A 1 110 ? 6.154 3.951 -9.984 1.00 11.98 ? 110 LEU A CG 1 +ATOM 728 C CD1 . LEU A 1 110 ? 6.801 5.291 -10.252 1.00 11.32 ? 110 LEU A CD1 1 +ATOM 729 C CD2 . LEU A 1 110 ? 7.017 2.814 -10.575 1.00 11.40 ? 110 LEU A CD2 1 +ATOM 730 N N . THR A 1 111 ? 4.105 6.720 -8.290 1.00 13.90 ? 111 THR A N 1 +ATOM 731 C CA . THR A 1 111 ? 3.009 7.534 -8.802 1.00 14.44 ? 111 THR A CA 1 +ATOM 732 C C . THR A 1 111 ? 3.355 8.208 -10.132 1.00 15.29 ? 111 THR A C 1 +ATOM 733 O O . THR A 1 111 ? 4.371 8.905 -10.290 1.00 14.90 ? 111 THR A O 1 +ATOM 734 C CB . THR A 1 111 ? 2.548 8.650 -7.786 1.00 13.86 ? 111 THR A CB 1 +ATOM 735 O OG1 . THR A 1 111 ? 2.248 7.974 -6.541 1.00 14.35 ? 111 THR A OG1 1 +ATOM 736 C CG2 . THR A 1 111 ? 1.339 9.418 -8.345 1.00 13.81 ? 111 THR A CG2 1 +ATOM 737 N N . SER A 1 112 ? 2.437 7.987 -11.059 1.00 16.41 ? 112 SER A N 1 +ATOM 738 C CA . SER A 1 112 ? 2.522 8.551 -12.424 1.00 17.76 ? 112 SER A CA 1 +ATOM 739 C C . SER A 1 112 ? 1.615 9.776 -12.534 1.00 18.17 ? 112 SER A C 1 +ATOM 740 O O . SER A 1 112 ? 0.502 9.695 -11.983 1.00 18.20 ? 112 SER A O 1 +ATOM 741 C CB . SER A 1 112 ? 1.973 7.489 -13.393 1.00 19.20 ? 112 SER A CB 1 +ATOM 742 O OG . SER A 1 112 ? 2.955 6.495 -13.595 1.00 21.15 ? 112 SER A OG 1 +ATOM 743 N N . GLY A 1 113 ? 2.082 10.804 -13.209 1.00 18.72 ? 113 GLY A N 1 +ATOM 744 C CA . GLY A 1 113 ? 1.176 12.008 -13.360 1.00 19.53 ? 113 GLY A CA 1 +ATOM 745 C C . GLY A 1 113 ? 0.087 11.443 -14.305 1.00 20.53 ? 113 GLY A C 1 +ATOM 746 O O . GLY A 1 113 ? 0.500 10.802 -15.299 1.00 20.88 ? 113 GLY A O 1 +ATOM 747 N N . THR A 1 114 ? -1.163 11.608 -13.982 1.00 21.07 ? 114 THR A N 1 +ATOM 748 C CA . THR A 1 114 ? -2.239 11.094 -14.831 1.00 22.37 ? 114 THR A CA 1 +ATOM 749 C C . THR A 1 114 ? -3.308 12.186 -15.006 1.00 23.50 ? 114 THR A C 1 +ATOM 750 O O . THR A 1 114 ? -3.198 13.231 -14.374 1.00 24.01 ? 114 THR A O 1 +ATOM 751 C CB . THR A 1 114 ? -2.921 9.829 -14.168 1.00 22.27 ? 114 THR A CB 1 +ATOM 752 O OG1 . THR A 1 114 ? -3.591 10.325 -12.959 1.00 22.39 ? 114 THR A OG1 1 +ATOM 753 C CG2 . THR A 1 114 ? -1.995 8.670 -13.861 1.00 22.29 ? 114 THR A CG2 1 +ATOM 754 N N . THR A 1 115 ? -4.264 11.889 -15.870 1.00 24.58 ? 115 THR A N 1 +ATOM 755 C CA . THR A 1 115 ? -5.410 12.821 -16.057 1.00 25.80 ? 115 THR A CA 1 +ATOM 756 C C . THR A 1 115 ? -6.349 12.425 -14.900 1.00 27.38 ? 115 THR A C 1 +ATOM 757 O O . THR A 1 115 ? -6.099 11.357 -14.295 1.00 27.44 ? 115 THR A O 1 +ATOM 758 C CB . THR A 1 115 ? -6.135 12.695 -17.428 1.00 24.33 ? 115 THR A CB 1 +ATOM 759 O OG1 . THR A 1 115 ? -6.621 11.319 -17.477 1.00 24.63 ? 115 THR A OG1 1 +ATOM 760 C CG2 . THR A 1 115 ? -5.250 13.021 -18.623 1.00 24.03 ? 115 THR A CG2 1 +ATOM 761 N N . GLU A 1 116 ? -7.328 13.227 -14.620 1.00 29.04 ? 116 GLU A N 1 +ATOM 762 C CA . GLU A 1 116 ? -8.257 12.928 -13.505 1.00 30.56 ? 116 GLU A CA 1 +ATOM 763 C C . GLU A 1 116 ? -9.010 11.649 -13.742 1.00 30.16 ? 116 GLU A C 1 +ATOM 764 O O . GLU A 1 116 ? -9.206 10.858 -12.786 1.00 30.58 ? 116 GLU A O 1 +ATOM 765 C CB . GLU A 1 116 ? -9.203 14.108 -13.277 1.00 34.89 ? 116 GLU A CB 1 +ATOM 766 C CG . GLU A 1 116 ? -8.484 15.467 -13.396 1.00 39.83 ? 116 GLU A CG 1 +ATOM 767 C CD . GLU A 1 116 ? -9.289 16.696 -13.136 1.00 43.71 ? 116 GLU A CD 1 +ATOM 768 O OE1 . GLU A 1 116 ? -10.525 16.459 -12.978 1.00 45.39 ? 116 GLU A OE1 1 +ATOM 769 O OE2 . GLU A 1 116 ? -8.797 17.838 -13.111 1.00 45.38 ? 116 GLU A OE2 1 +ATOM 770 N N . ALA A 1 117 ? -9.380 11.390 -14.975 1.00 29.39 ? 117 ALA A N 1 +ATOM 771 C CA . ALA A 1 117 ? -10.121 10.180 -15.335 1.00 28.72 ? 117 ALA A CA 1 +ATOM 772 C C . ALA A 1 117 ? -9.355 8.918 -14.964 1.00 28.07 ? 117 ALA A C 1 +ATOM 773 O O . ALA A 1 117 ? -10.010 7.911 -14.651 1.00 28.53 ? 117 ALA A O 1 +ATOM 774 C CB . ALA A 1 117 ? -10.499 10.166 -16.810 1.00 28.62 ? 117 ALA A CB 1 +ATOM 775 N N . ASN A 1 118 ? -8.041 8.973 -15.016 1.00 27.06 ? 118 ASN A N 1 +ATOM 776 C CA . ASN A 1 118 ? -7.187 7.828 -14.720 1.00 25.74 ? 118 ASN A CA 1 +ATOM 777 C C . ASN A 1 118 ? -6.457 7.826 -13.395 1.00 24.45 ? 118 ASN A C 1 +ATOM 778 O O . ASN A 1 118 ? -5.545 6.985 -13.266 1.00 24.19 ? 118 ASN A O 1 +ATOM 779 C CB . ASN A 1 118 ? -6.141 7.694 -15.856 1.00 26.57 ? 118 ASN A CB 1 +ATOM 780 C CG . ASN A 1 118 ? -6.851 7.444 -17.174 1.00 27.12 ? 118 ASN A CG 1 +ATOM 781 O OD1 . ASN A 1 118 ? -7.899 6.789 -17.184 1.00 27.66 ? 118 ASN A OD1 1 +ATOM 782 N ND2 . ASN A 1 118 ? -6.282 8.016 -18.215 1.00 27.49 ? 118 ASN A ND2 1 +ATOM 783 N N . ALA A 1 119 ? -6.802 8.701 -12.487 1.00 23.35 ? 119 ALA A N 1 +ATOM 784 C CA . ALA A 1 119 ? -6.134 8.787 -11.179 1.00 21.86 ? 119 ALA A CA 1 +ATOM 785 C C . ALA A 1 119 ? -6.314 7.522 -10.357 1.00 20.93 ? 119 ALA A C 1 +ATOM 786 O O . ALA A 1 119 ? -5.434 7.155 -9.531 1.00 20.62 ? 119 ALA A O 1 +ATOM 787 C CB . ALA A 1 119 ? -6.549 10.054 -10.499 1.00 20.96 ? 119 ALA A CB 1 +ATOM 788 N N . TRP A 1 120 ? -7.391 6.801 -10.582 1.00 20.17 ? 120 TRP A N 1 +ATOM 789 C CA . TRP A 1 120 ? -7.671 5.564 -9.840 1.00 19.76 ? 120 TRP A CA 1 +ATOM 790 C C . TRP A 1 120 ? -6.508 4.591 -9.963 1.00 19.80 ? 120 TRP A C 1 +ATOM 791 O O . TRP A 1 120 ? -6.166 3.883 -8.995 1.00 19.81 ? 120 TRP A O 1 +ATOM 792 C CB . TRP A 1 120 ? -9.018 4.979 -10.194 1.00 18.72 ? 120 TRP A CB 1 +ATOM 793 C CG . TRP A 1 120 ? -9.108 4.413 -11.567 1.00 18.67 ? 120 TRP A CG 1 +ATOM 794 C CD1 . TRP A 1 120 ? -9.482 5.054 -12.716 1.00 18.25 ? 120 TRP A CD1 1 +ATOM 795 C CD2 . TRP A 1 120 ? -8.807 3.055 -11.937 1.00 18.66 ? 120 TRP A CD2 1 +ATOM 796 N NE1 . TRP A 1 120 ? -9.414 4.188 -13.781 1.00 18.92 ? 120 TRP A NE1 1 +ATOM 797 C CE2 . TRP A 1 120 ? -9.019 2.957 -13.338 1.00 18.22 ? 120 TRP A CE2 1 +ATOM 798 C CE3 . TRP A 1 120 ? -8.384 1.936 -11.225 1.00 18.27 ? 120 TRP A CE3 1 +ATOM 799 C CZ2 . TRP A 1 120 ? -8.825 1.765 -14.027 1.00 17.55 ? 120 TRP A CZ2 1 +ATOM 800 C CZ3 . TRP A 1 120 ? -8.209 0.747 -11.910 1.00 17.54 ? 120 TRP A CZ3 1 +ATOM 801 C CH2 . TRP A 1 120 ? -8.412 0.672 -13.292 1.00 17.16 ? 120 TRP A CH2 1 +ATOM 802 N N . LYS A 1 121 ? -5.877 4.580 -11.115 1.00 19.70 ? 121 LYS A N 1 +ATOM 803 C CA . LYS A 1 121 ? -4.771 3.721 -11.464 1.00 19.57 ? 121 LYS A CA 1 +ATOM 804 C C . LYS A 1 121 ? -3.424 4.382 -11.583 1.00 18.90 ? 121 LYS A C 1 +ATOM 805 O O . LYS A 1 121 ? -2.568 3.851 -12.338 1.00 19.36 ? 121 LYS A O 1 +ATOM 806 C CB . LYS A 1 121 ? -5.022 2.941 -12.744 1.00 21.39 ? 121 LYS A CB 1 +ATOM 807 C CG . LYS A 1 121 ? -5.162 3.804 -14.010 1.00 23.30 ? 121 LYS A CG 1 +ATOM 808 C CD . LYS A 1 121 ? -5.366 2.824 -15.168 1.00 26.21 ? 121 LYS A CD 1 +ATOM 809 C CE . LYS A 1 121 ? -5.824 3.517 -16.439 1.00 28.80 ? 121 LYS A CE 1 +ATOM 810 N NZ . LYS A 1 121 ? -5.789 2.509 -17.576 1.00 30.55 ? 121 LYS A NZ 1 +ATOM 811 N N . SER A 1 122 ? -3.173 5.436 -10.852 1.00 17.92 ? 122 SER A N 1 +ATOM 812 C CA . SER A 1 122 ? -1.908 6.145 -10.907 1.00 16.83 ? 122 SER A CA 1 +ATOM 813 C C . SER A 1 122 ? -0.786 5.563 -10.107 1.00 16.39 ? 122 SER A C 1 +ATOM 814 O O . SER A 1 122 ? 0.387 5.889 -10.453 1.00 16.79 ? 122 SER A O 1 +ATOM 815 C CB . SER A 1 122 ? -2.174 7.600 -10.471 1.00 16.75 ? 122 SER A CB 1 +ATOM 816 O OG . SER A 1 122 ? -2.677 7.640 -9.142 1.00 16.95 ? 122 SER A OG 1 +ATOM 817 N N . THR A 1 123 ? -1.027 4.770 -9.072 1.00 15.86 ? 123 THR A N 1 +ATOM 818 C CA . THR A 1 123 ? 0.003 4.256 -8.184 1.00 15.08 ? 123 THR A CA 1 +ATOM 819 C C . THR A 1 123 ? 0.217 2.780 -7.996 1.00 14.33 ? 123 THR A C 1 +ATOM 820 O O . THR A 1 123 ? -0.688 2.059 -7.554 1.00 14.29 ? 123 THR A O 1 +ATOM 821 C CB . THR A 1 123 ? -0.315 4.811 -6.694 1.00 15.43 ? 123 THR A CB 1 +ATOM 822 O OG1 . THR A 1 123 ? -0.743 6.182 -6.871 1.00 16.45 ? 123 THR A OG1 1 +ATOM 823 C CG2 . THR A 1 123 ? 0.846 4.673 -5.717 1.00 15.04 ? 123 THR A CG2 1 +ATOM 824 N N . LEU A 1 124 ? 1.448 2.354 -8.164 1.00 13.62 ? 124 LEU A N 1 +ATOM 825 C CA . LEU A 1 124 ? 1.915 0.983 -7.960 1.00 13.17 ? 124 LEU A CA 1 +ATOM 826 C C . LEU A 1 124 ? 2.518 0.870 -6.533 1.00 13.16 ? 124 LEU A C 1 +ATOM 827 O O . LEU A 1 124 ? 3.001 1.842 -5.939 1.00 12.67 ? 124 LEU A O 1 +ATOM 828 C CB . LEU A 1 124 ? 2.947 0.658 -9.037 1.00 12.49 ? 124 LEU A CB 1 +ATOM 829 C CG . LEU A 1 124 ? 2.544 0.561 -10.494 1.00 12.11 ? 124 LEU A CG 1 +ATOM 830 C CD1 . LEU A 1 124 ? 3.789 0.436 -11.378 1.00 11.20 ? 124 LEU A CD1 1 +ATOM 831 C CD2 . LEU A 1 124 ? 1.717 -0.726 -10.675 1.00 12.22 ? 124 LEU A CD2 1 +ATOM 832 N N . VAL A 1 125 ? 2.495 -0.340 -6.037 1.00 13.65 ? 125 VAL A N 1 +ATOM 833 C CA . VAL A 1 125 ? 3.050 -0.698 -4.724 1.00 14.25 ? 125 VAL A CA 1 +ATOM 834 C C . VAL A 1 125 ? 3.883 -1.979 -4.865 1.00 14.50 ? 125 VAL A C 1 +ATOM 835 O O . VAL A 1 125 ? 3.511 -2.898 -5.595 1.00 14.92 ? 125 VAL A O 1 +ATOM 836 C CB . VAL A 1 125 ? 1.921 -0.801 -3.666 1.00 14.42 ? 125 VAL A CB 1 +ATOM 837 C CG1 . VAL A 1 125 ? 0.908 -1.897 -4.004 1.00 13.46 ? 125 VAL A CG1 1 +ATOM 838 C CG2 . VAL A 1 125 ? 2.478 -0.905 -2.254 1.00 13.87 ? 125 VAL A CG2 1 +ATOM 839 N N . GLY A 1 126 ? 4.973 -2.014 -4.138 1.00 14.77 ? 126 GLY A N 1 +ATOM 840 C CA . GLY A 1 126 ? 5.907 -3.151 -4.106 1.00 14.94 ? 126 GLY A CA 1 +ATOM 841 C C . GLY A 1 126 ? 6.857 -2.991 -2.923 1.00 15.25 ? 126 GLY A C 1 +ATOM 842 O O . GLY A 1 126 ? 6.693 -2.080 -2.078 1.00 15.12 ? 126 GLY A O 1 +ATOM 843 N N . HIS A 1 127 ? 7.833 -3.878 -2.874 1.00 15.68 ? 127 HIS A N 1 +ATOM 844 C CA . HIS A 1 127 ? 8.853 -3.885 -1.804 1.00 15.88 ? 127 HIS A CA 1 +ATOM 845 C C . HIS A 1 127 ? 10.201 -4.276 -2.421 1.00 16.31 ? 127 HIS A C 1 +ATOM 846 O O . HIS A 1 127 ? 10.239 -5.102 -3.347 1.00 16.29 ? 127 HIS A O 1 +ATOM 847 C CB . HIS A 1 127 ? 8.494 -4.878 -0.686 1.00 15.90 ? 127 HIS A CB 1 +ATOM 848 C CG . HIS A 1 127 ? 8.038 -6.193 -1.237 1.00 16.78 ? 127 HIS A CG 1 +ATOM 849 N ND1 . HIS A 1 127 ? 8.775 -7.349 -1.198 1.00 17.46 ? 127 HIS A ND1 1 +ATOM 850 C CD2 . HIS A 1 127 ? 6.893 -6.510 -1.888 1.00 17.43 ? 127 HIS A CD2 1 +ATOM 851 C CE1 . HIS A 1 127 ? 8.091 -8.324 -1.779 1.00 17.70 ? 127 HIS A CE1 1 +ATOM 852 N NE2 . HIS A 1 127 ? 6.948 -7.839 -2.212 1.00 18.23 ? 127 HIS A NE2 1 +ATOM 853 N N . ASP A 1 128 ? 11.256 -3.666 -1.932 1.00 16.54 ? 128 ASP A N 1 +ATOM 854 C CA . ASP A 1 128 ? 12.621 -3.925 -2.370 1.00 16.88 ? 128 ASP A CA 1 +ATOM 855 C C . ASP A 1 128 ? 13.471 -4.192 -1.089 1.00 17.82 ? 128 ASP A C 1 +ATOM 856 O O . ASP A 1 128 ? 13.185 -3.584 -0.053 1.00 17.82 ? 128 ASP A O 1 +ATOM 857 C CB . ASP A 1 128 ? 13.244 -2.776 -3.147 1.00 15.80 ? 128 ASP A CB 1 +ATOM 858 C CG . ASP A 1 128 ? 12.667 -2.433 -4.477 1.00 15.52 ? 128 ASP A CG 1 +ATOM 859 O OD1 . ASP A 1 128 ? 11.919 -3.238 -5.065 1.00 16.41 ? 128 ASP A OD1 1 +ATOM 860 O OD2 . ASP A 1 128 ? 12.939 -1.320 -4.962 1.00 14.45 ? 128 ASP A OD2 1 +ATOM 861 N N . THR A 1 129 ? 14.441 -5.052 -1.260 1.00 18.69 ? 129 THR A N 1 +ATOM 862 C CA . THR A 1 129 ? 15.402 -5.380 -0.202 1.00 19.94 ? 129 THR A CA 1 +ATOM 863 C C . THR A 1 129 ? 16.772 -4.986 -0.794 1.00 20.78 ? 129 THR A C 1 +ATOM 864 O O . THR A 1 129 ? 17.005 -5.343 -1.964 1.00 21.64 ? 129 THR A O 1 +ATOM 865 C CB . THR A 1 129 ? 15.389 -6.876 0.268 1.00 20.42 ? 129 THR A CB 1 +ATOM 866 O OG1 . THR A 1 129 ? 14.079 -7.061 0.911 1.00 21.55 ? 129 THR A OG1 1 +ATOM 867 C CG2 . THR A 1 129 ? 16.503 -7.252 1.287 1.00 20.27 ? 129 THR A CG2 1 +ATOM 868 N N . PHE A 1 130 ? 17.547 -4.251 -0.031 1.00 21.13 ? 130 PHE A N 1 +ATOM 869 C CA . PHE A 1 130 ? 18.876 -3.819 -0.463 1.00 21.78 ? 130 PHE A CA 1 +ATOM 870 C C . PHE A 1 130 ? 19.917 -4.457 0.475 1.00 23.15 ? 130 PHE A C 1 +ATOM 871 O O . PHE A 1 130 ? 19.670 -4.590 1.671 1.00 23.51 ? 130 PHE A O 1 +ATOM 872 C CB . PHE A 1 130 ? 19.105 -2.322 -0.528 1.00 19.82 ? 130 PHE A CB 1 +ATOM 873 C CG . PHE A 1 130 ? 18.136 -1.574 -1.384 1.00 18.70 ? 130 PHE A CG 1 +ATOM 874 C CD1 . PHE A 1 130 ? 16.831 -1.363 -0.924 1.00 18.11 ? 130 PHE A CD1 1 +ATOM 875 C CD2 . PHE A 1 130 ? 18.506 -1.080 -2.622 1.00 18.22 ? 130 PHE A CD2 1 +ATOM 876 C CE1 . PHE A 1 130 ? 15.910 -0.686 -1.689 1.00 17.58 ? 130 PHE A CE1 1 +ATOM 877 C CE2 . PHE A 1 130 ? 17.587 -0.398 -3.426 1.00 17.89 ? 130 PHE A CE2 1 +ATOM 878 C CZ . PHE A 1 130 ? 16.285 -0.210 -2.936 1.00 17.85 ? 130 PHE A CZ 1 +ATOM 879 N N . THR A 1 131 ? 21.021 -4.796 -0.122 1.00 24.30 ? 131 THR A N 1 +ATOM 880 C CA . THR A 1 131 ? 22.169 -5.389 0.570 1.00 26.01 ? 131 THR A CA 1 +ATOM 881 C C . THR A 1 131 ? 23.409 -4.797 -0.137 1.00 27.49 ? 131 THR A C 1 +ATOM 882 O O . THR A 1 131 ? 23.312 -4.312 -1.273 1.00 27.26 ? 131 THR A O 1 +ATOM 883 C CB . THR A 1 131 ? 22.176 -6.956 0.474 1.00 26.00 ? 131 THR A CB 1 +ATOM 884 O OG1 . THR A 1 131 ? 22.721 -7.154 -0.890 1.00 27.39 ? 131 THR A OG1 1 +ATOM 885 C CG2 . THR A 1 131 ? 20.771 -7.572 0.508 1.00 25.79 ? 131 THR A CG2 1 +ATOM 886 N N . LYS A 1 132 ? 24.481 -4.820 0.620 1.00 29.34 ? 132 LYS A N 1 +ATOM 887 C CA . LYS A 1 132 ? 25.780 -4.312 0.127 1.00 31.07 ? 132 LYS A CA 1 +ATOM 888 C C . LYS A 1 132 ? 26.264 -5.309 -0.906 1.00 32.51 ? 132 LYS A C 1 +ATOM 889 O O . LYS A 1 132 ? 27.146 -5.077 -1.727 1.00 33.02 ? 132 LYS A O 1 +ATOM 890 C CB . LYS A 1 132 ? 26.695 -3.922 1.244 1.00 31.00 ? 132 LYS A CB 1 +ATOM 891 C CG . LYS A 1 132 ? 26.181 -2.658 1.938 1.00 31.24 ? 132 LYS A CG 1 +ATOM 892 C CD . LYS A 1 132 ? 27.204 -1.793 2.606 1.00 31.24 ? 132 LYS A CD 1 +ATOM 893 C CE . LYS A 1 132 ? 26.603 -0.448 3.017 1.00 31.99 ? 132 LYS A CE 1 +ATOM 894 N NZ . LYS A 1 132 ? 27.294 0.132 4.196 1.00 31.82 ? 132 LYS A NZ 1 +ATOM 895 N N . VAL A 1 133 ? 25.564 -6.422 -0.928 1.00 33.63 ? 133 VAL A N 1 +ATOM 896 C CA . VAL A 1 133 ? 25.682 -7.551 -1.835 1.00 35.66 ? 133 VAL A CA 1 +ATOM 897 C C . VAL A 1 133 ? 26.814 -8.501 -1.522 1.00 37.04 ? 133 VAL A C 1 +ATOM 898 O O . VAL A 1 133 ? 27.412 -8.213 -0.419 1.00 38.40 ? 133 VAL A O 1 +ATOM 899 C CB . VAL A 1 133 ? 25.710 -7.015 -3.284 1.00 36.74 ? 133 VAL A CB 1 +ATOM 900 C CG1 . VAL A 1 133 ? 27.121 -7.035 -3.894 1.00 37.30 ? 133 VAL A CG1 1 +ATOM 901 C CG2 . VAL A 1 133 ? 24.646 -7.660 -4.151 1.00 36.89 ? 133 VAL A CG2 1 +HETATM 902 C C11 . BTN B 2 . ? 9.051 4.576 -14.459 1.00 21.57 ? 300 BTN A C11 1 +HETATM 903 O O11 . BTN B 2 . ? 8.147 5.373 -14.172 1.00 21.65 ? 300 BTN A O11 1 +HETATM 904 O O12 . BTN B 2 . ? 8.697 3.498 -15.132 1.00 22.67 ? 300 BTN A O12 1 +HETATM 905 C C10 . BTN B 2 . ? 10.321 4.413 -13.702 1.00 20.77 ? 300 BTN A C10 1 +HETATM 906 C C9 . BTN B 2 . ? 10.215 3.247 -12.658 1.00 20.09 ? 300 BTN A C9 1 +HETATM 907 C C8 . BTN B 2 . ? 11.487 2.972 -11.964 1.00 19.24 ? 300 BTN A C8 1 +HETATM 908 C C7 . BTN B 2 . ? 11.627 1.558 -11.402 1.00 18.33 ? 300 BTN A C7 1 +HETATM 909 C C2 . BTN B 2 . ? 10.923 1.086 -10.195 1.00 17.74 ? 300 BTN A C2 1 +HETATM 910 S S1 . BTN B 2 . ? 10.884 2.103 -8.662 1.00 16.59 ? 300 BTN A S1 1 +HETATM 911 C C6 . BTN B 2 . ? 10.299 0.620 -7.760 1.00 17.06 ? 300 BTN A C6 1 +HETATM 912 C C5 . BTN B 2 . ? 11.142 -0.543 -8.274 1.00 17.47 ? 300 BTN A C5 1 +HETATM 913 N N1 . BTN B 2 . ? 12.443 -0.631 -7.613 1.00 17.73 ? 300 BTN A N1 1 +HETATM 914 C C3 . BTN B 2 . ? 13.467 -0.443 -8.453 1.00 17.95 ? 300 BTN A C3 1 +HETATM 915 O O3 . BTN B 2 . ? 14.692 -0.446 -8.205 1.00 17.93 ? 300 BTN A O3 1 +HETATM 916 N N2 . BTN B 2 . ? 12.974 -0.237 -9.695 1.00 17.92 ? 300 BTN A N2 1 +HETATM 917 C C4 . BTN B 2 . ? 11.513 -0.265 -9.727 1.00 17.65 ? 300 BTN A C4 1 +HETATM 918 O O . HOH C 3 . ? 10.039 -4.707 -6.811 0.97 23.32 ? 311 HOH A O 1 +HETATM 919 O O . HOH C 3 . ? 13.183 8.384 -16.420 1.00 18.12 ? 312 HOH A O 1 +HETATM 920 O O . HOH C 3 . ? 17.988 3.921 -14.382 1.00 21.18 ? 313 HOH A O 1 +HETATM 921 O O . HOH C 3 . ? 11.183 -2.843 -17.450 1.00 32.29 ? 314 HOH A O 1 +HETATM 922 O O . HOH C 3 . ? 7.058 1.599 -16.550 0.88 31.15 ? 315 HOH A O 1 +HETATM 923 O O . HOH C 3 . ? 2.408 4.291 -11.813 0.97 25.04 ? 316 HOH A O 1 +HETATM 924 O O . HOH C 3 . ? -3.767 9.564 -17.831 1.00 27.19 ? 317 HOH A O 1 +HETATM 925 O O . HOH C 3 . ? -3.856 3.847 -8.175 0.97 15.02 ? 318 HOH A O 1 +HETATM 926 O O . HOH C 3 . ? -4.871 5.929 -6.615 0.98 19.10 ? 319 HOH A O 1 +HETATM 927 O O . HOH C 3 . ? 15.066 13.116 -8.789 1.00 19.79 ? 320 HOH A O 1 +HETATM 928 O O . HOH C 3 . ? 17.764 12.889 -11.809 0.99 22.53 ? 321 HOH A O 1 +HETATM 929 O O . HOH C 3 . ? 14.588 15.303 -11.365 0.93 24.69 ? 322 HOH A O 1 +HETATM 930 O O . HOH C 3 . ? 20.872 14.243 -3.636 0.90 28.58 ? 323 HOH A O 1 +HETATM 931 O O . HOH C 3 . ? 19.035 16.068 0.916 0.90 30.50 ? 324 HOH A O 1 +HETATM 932 O O . HOH C 3 . ? 10.279 -2.885 7.708 1.00 19.01 ? 326 HOH A O 1 +HETATM 933 O O . HOH C 3 . ? 10.878 -5.369 1.718 0.92 20.75 ? 327 HOH A O 1 +HETATM 934 O O . HOH C 3 . ? 23.571 13.554 2.538 0.80 31.21 ? 329 HOH A O 1 +HETATM 935 O O . HOH C 3 . ? 14.634 4.682 13.584 0.98 22.17 ? 330 HOH A O 1 +HETATM 936 O O . HOH C 3 . ? 0.725 3.483 -13.116 0.80 29.72 ? 331 HOH A O 1 +HETATM 937 O O . HOH C 3 . ? 24.050 4.419 -9.852 0.90 30.33 ? 332 HOH A O 1 +HETATM 938 O O . HOH C 3 . ? 21.928 -0.955 -11.661 0.99 24.37 ? 333 HOH A O 1 +HETATM 939 O O . HOH C 3 . ? 18.061 19.200 -7.962 0.89 29.89 ? 334 HOH A O 1 +HETATM 940 O O . HOH C 3 . ? 17.625 17.279 4.605 0.80 31.19 ? 335 HOH A O 1 +HETATM 941 O O . HOH C 3 . ? 18.025 15.790 2.775 0.97 33.34 ? 336 HOH A O 1 +HETATM 942 O O . HOH C 3 . ? 8.196 -0.402 4.983 0.97 18.06 ? 338 HOH A O 1 +HETATM 943 O O . HOH C 3 . ? 24.567 -5.854 3.060 0.72 31.53 ? 339 HOH A O 1 +HETATM 944 O O . HOH C 3 . ? 24.284 5.248 -16.628 0.90 33.73 ? 340 HOH A O 1 +HETATM 945 O O . HOH C 3 . ? 9.955 -2.225 5.492 0.90 19.43 ? 341 HOH A O 1 +HETATM 946 O O . HOH C 3 . ? 19.007 -7.436 -2.723 0.96 42.43 ? 342 HOH A O 1 +HETATM 947 O O . HOH C 3 . ? 11.453 -7.177 -0.432 1.00 19.61 ? 343 HOH A O 1 +HETATM 948 O O . HOH C 3 . ? 7.594 -5.329 -5.621 1.00 19.20 ? 344 HOH A O 1 +HETATM 949 O O . HOH C 3 . ? 10.443 -7.411 -7.388 0.98 29.10 ? 345 HOH A O 1 +HETATM 950 O O . HOH C 3 . ? 10.140 -8.351 -11.351 0.83 30.90 ? 346 HOH A O 1 +HETATM 951 O O . HOH C 3 . ? 9.288 12.612 -13.606 1.00 40.00 ? 347 HOH A O 1 +HETATM 952 O O . HOH C 3 . ? 20.410 7.697 -24.382 0.87 37.89 ? 350 HOH A O 1 +HETATM 953 O O . HOH C 3 . ? 14.506 14.824 -19.668 0.95 33.50 ? 351 HOH A O 1 +HETATM 954 O O . HOH C 3 . ? 7.807 9.200 -20.912 0.87 32.04 ? 352 HOH A O 1 +HETATM 955 O O . HOH C 3 . ? 28.225 6.394 -0.839 0.90 32.36 ? 354 HOH A O 1 +HETATM 956 O O . HOH C 3 . ? 28.964 9.465 5.703 0.88 45.43 ? 355 HOH A O 1 +HETATM 957 O O . HOH C 3 . ? 25.998 -1.402 7.180 0.88 31.28 ? 358 HOH A O 1 +HETATM 958 O O . HOH C 3 . ? 26.133 8.917 -6.934 0.72 26.39 ? 361 HOH A O 1 +HETATM 959 O O . HOH C 3 . ? -9.917 13.553 -17.250 0.90 47.60 ? 363 HOH A O 1 +HETATM 960 O O . HOH C 3 . ? 20.153 1.921 -16.405 0.87 32.78 ? 364 HOH A O 1 +HETATM 961 O O . HOH C 3 . ? 16.570 1.066 -16.784 0.80 31.33 ? 365 HOH A O 1 +HETATM 962 O O . HOH C 3 . ? 3.051 9.268 -16.401 0.72 27.76 ? 366 HOH A O 1 +HETATM 963 O O . HOH C 3 . ? 21.242 12.588 -12.747 0.87 38.18 ? 370 HOH A O 1 +HETATM 964 O O . HOH C 3 . ? 21.947 10.837 -15.723 0.67 22.90 ? 371 HOH A O 1 +HETATM 965 O O . HOH C 3 . ? 21.077 13.716 -16.100 1.00 31.17 ? 372 HOH A O 1 +HETATM 966 O O . HOH C 3 . ? 19.093 0.673 14.177 0.92 28.55 ? 373 HOH A O 1 +HETATM 967 O O . HOH C 3 . ? 29.559 0.132 0.523 0.90 40.27 ? 375 HOH A O 1 +HETATM 968 O O . HOH C 3 . ? 22.714 13.189 -5.445 0.67 27.69 ? 379 HOH A O 1 +HETATM 969 O O . HOH C 3 . ? 10.168 -5.282 -16.429 0.96 32.27 ? 381 HOH A O 1 +HETATM 970 O O . HOH C 3 . ? 16.110 -7.208 -12.901 0.80 32.26 ? 383 HOH A O 1 +HETATM 971 O O . HOH C 3 . ? 20.865 -8.067 -7.766 0.80 47.85 ? 384 HOH A O 1 +HETATM 972 O O . HOH C 3 . ? 21.438 -0.210 -14.363 0.90 30.64 ? 386 HOH A O 1 +HETATM 973 O O . HOH C 3 . ? 11.847 -7.770 3.470 0.62 58.43 ? 387 HOH A O 1 +HETATM 974 O O . HOH C 3 . ? 13.817 -4.518 11.670 0.79 56.61 ? 389 HOH A O 1 +HETATM 975 O O . HOH C 3 . ? 29.773 2.426 -5.992 0.83 28.42 ? 390 HOH A O 1 +HETATM 976 O O . HOH C 3 . ? 26.124 -1.003 -10.741 0.70 33.52 ? 392 HOH A O 1 +HETATM 977 O O . HOH C 3 . ? 22.949 4.890 -8.410 1.00 25.19 ? 393 HOH A O 1 +HETATM 978 O O . HOH C 3 . ? 25.034 3.056 -10.883 1.00 31.12 ? 394 HOH A O 1 +HETATM 979 O O . HOH C 3 . ? 5.425 6.546 -15.867 0.62 29.01 ? 398 HOH A O 1 +HETATM 980 O O . HOH C 3 . ? 11.605 11.042 -22.345 0.82 33.92 ? 399 HOH A O 1 +HETATM 981 O O . HOH C 3 . ? 12.382 13.482 -21.992 0.78 39.26 ? 400 HOH A O 1 +HETATM 982 O O . HOH C 3 . ? 30.195 5.235 -5.937 0.90 36.70 ? 401 HOH A O 1 +HETATM 983 O O . HOH C 3 . ? 19.866 18.807 5.565 0.82 56.13 ? 406 HOH A O 1 +HETATM 984 O O . HOH C 3 . ? 19.213 16.314 -15.927 0.42 25.22 ? 407 HOH A O 1 +HETATM 985 O O . HOH C 3 . ? 17.016 12.580 11.800 0.90 23.78 ? 409 HOH A O 1 +HETATM 986 O O . HOH C 3 . ? 17.830 20.926 6.842 0.78 44.25 ? 410 HOH A O 1 +HETATM 987 O O . HOH C 3 . ? 25.505 12.469 -3.068 0.66 40.86 ? 411 HOH A O 1 +HETATM 988 O O . HOH C 3 . ? 30.022 6.588 7.110 0.58 44.90 ? 413 HOH A O 1 +HETATM 989 O O . HOH C 3 . ? 29.686 4.220 -2.453 0.66 30.37 ? 415 HOH A O 1 +HETATM 990 O O . HOH C 3 . ? 20.284 -0.987 12.991 0.81 30.69 ? 416 HOH A O 1 +HETATM 991 O O . HOH C 3 . ? 7.873 -0.301 -17.792 1.00 38.56 ? 429 HOH A O 1 +HETATM 992 O O . HOH C 3 . ? 9.096 -4.656 3.964 0.70 40.00 ? 431 HOH A O 1 +HETATM 993 O O . HOH C 3 . ? 20.189 -7.946 8.454 0.50 41.43 ? 432 HOH A O 1 +HETATM 994 O O . HOH C 3 . ? 26.331 10.965 -5.437 0.70 34.44 ? 433 HOH A O 1 +HETATM 995 O O . HOH C 3 . ? 12.974 -8.156 -13.258 0.80 35.83 ? 435 HOH A O 1 +HETATM 996 O O . HOH C 3 . ? 14.552 -0.144 -17.986 0.70 30.53 ? 436 HOH A O 1 +HETATM 997 O O . HOH C 3 . ? 26.476 9.706 -2.903 0.80 40.00 ? 438 HOH A O 1 +HETATM 998 O O . HOH C 3 . ? 8.518 -11.963 -7.751 0.70 40.00 ? 442 HOH A O 1 +HETATM 999 O O . HOH C 3 . ? 30.864 6.162 0.589 0.60 40.00 ? 443 HOH A O 1 +HETATM 1000 O O . HOH C 3 . ? 6.441 4.620 -15.797 0.50 40.00 ? 445 HOH A O 1 +HETATM 1001 O O . HOH C 3 . ? 19.892 14.908 -13.679 0.90 40.00 ? 449 HOH A O 1 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 ASP 1 1 ? ? ? A . n +A 1 2 PRO 2 2 ? ? ? A . n +A 1 3 SER 3 3 ? ? ? A . n +A 1 4 LYS 4 4 ? ? ? A . n +A 1 5 ASP 5 5 ? ? ? A . n +A 1 6 SER 6 6 ? ? ? A . n +A 1 7 LYS 7 7 ? ? ? A . n +A 1 8 ALA 8 8 ? ? ? A . n +A 1 9 GLN 9 9 ? ? ? A . n +A 1 10 VAL 10 10 ? ? ? A . n +A 1 11 SER 11 11 ? ? ? A . n +A 1 12 ALA 12 12 ? ? ? A . n +A 1 13 ALA 13 13 13 ALA ALA A . n +A 1 14 GLU 14 14 14 GLU GLU A . n +A 1 15 ALA 15 15 15 ALA ALA A . n +A 1 16 GLY 16 16 16 GLY GLY A . n +A 1 17 ILE 17 17 17 ILE ILE A . n +A 1 18 THR 18 18 18 THR THR A . n +A 1 19 GLY 19 19 19 GLY GLY A . n +A 1 20 THR 20 20 20 THR THR A . n +A 1 21 TRP 21 21 21 TRP TRP A . n +A 1 22 TYR 22 22 22 TYR TYR A . n +A 1 23 ASN 23 23 23 ASN ASN A . n +A 1 24 GLN 24 24 24 GLN GLN A . n +A 1 25 LEU 25 25 25 LEU LEU A . n +A 1 26 GLY 26 26 26 GLY GLY A . n +A 1 27 SER 27 27 27 SER SER A . n +A 1 28 THR 28 28 28 THR THR A . n +A 1 29 PHE 29 29 29 PHE PHE A . n +A 1 30 ILE 30 30 30 ILE ILE A . n +A 1 31 VAL 31 31 31 VAL VAL A . n +A 1 32 THR 32 32 32 THR THR A . n +A 1 33 ALA 33 33 33 ALA ALA A . n +A 1 34 GLY 34 34 34 GLY GLY A . n +A 1 35 ALA 35 35 35 ALA ALA A . n +A 1 36 ASP 36 36 36 ASP ASP A . n +A 1 37 GLY 37 37 37 GLY GLY A . n +A 1 38 ALA 38 38 38 ALA ALA A . n +A 1 39 LEU 39 39 39 LEU LEU A . n +A 1 40 THR 40 40 40 THR THR A . n +A 1 41 GLY 41 41 41 GLY GLY A . n +A 1 42 THR 42 42 42 THR THR A . n +A 1 43 TYR 43 43 43 TYR TYR A . n +A 1 44 GLU 44 44 44 GLU GLU A . n +A 1 45 SER 45 45 45 SER SER A . n +A 1 46 ALA 46 46 46 ALA ALA A . n +A 1 47 VAL 47 47 47 VAL VAL A . n +A 1 48 GLY 48 48 48 GLY GLY A . n +A 1 49 ASN 49 49 49 ASN ASN A . n +A 1 50 ALA 50 50 50 ALA ALA A . n +A 1 51 GLU 51 51 51 GLU GLU A . n +A 1 52 SER 52 52 52 SER SER A . n +A 1 53 ARG 53 53 53 ARG ARG A . n +A 1 54 TYR 54 54 54 TYR TYR A . n +A 1 55 VAL 55 55 55 VAL VAL A . n +A 1 56 LEU 56 56 56 LEU LEU A . n +A 1 57 THR 57 57 57 THR THR A . n +A 1 58 GLY 58 58 58 GLY GLY A . n +A 1 59 ARG 59 59 59 ARG ARG A . n +A 1 60 TYR 60 60 60 TYR TYR A . n +A 1 61 ASP 61 61 61 ASP ASP A . n +A 1 62 SER 62 62 62 SER SER A . n +A 1 63 ALA 63 63 63 ALA ALA A . n +A 1 64 PRO 64 64 64 PRO PRO A . n +A 1 65 ALA 65 65 65 ALA ALA A . n +A 1 66 THR 66 66 66 THR THR A . n +A 1 67 ASP 67 67 67 ASP ASP A . n +A 1 68 GLY 68 68 68 GLY GLY A . n +A 1 69 SER 69 69 69 SER SER A . n +A 1 70 GLY 70 70 70 GLY GLY A . n +A 1 71 THR 71 71 71 THR THR A . n +A 1 72 ALA 72 72 72 ALA ALA A . n +A 1 73 LEU 73 73 73 LEU LEU A . n +A 1 74 GLY 74 74 74 GLY GLY A . n +A 1 75 TRP 75 75 75 TRP TRP A . n +A 1 76 THR 76 76 76 THR THR A . n +A 1 77 VAL 77 77 77 VAL VAL A . n +A 1 78 ALA 78 78 78 ALA ALA A . n +A 1 79 TRP 79 79 79 TRP TRP A . n +A 1 80 LYS 80 80 80 LYS LYS A . n +A 1 81 ASN 81 81 81 ASN ASN A . n +A 1 82 ASN 82 82 82 ASN ASN A . n +A 1 83 TYR 83 83 83 TYR TYR A . n +A 1 84 ARG 84 84 84 ARG ARG A . n +A 1 85 ASN 85 85 85 ASN ASN A . n +A 1 86 ALA 86 86 86 ALA ALA A . n +A 1 87 HIS 87 87 87 HIS HIS A . n +A 1 88 SER 88 88 88 SER SER A . n +A 1 89 ALA 89 89 89 ALA ALA A . n +A 1 90 THR 90 90 90 THR THR A . n +A 1 91 THR 91 91 91 THR THR A . n +A 1 92 TRP 92 92 92 TRP TRP A . n +A 1 93 SER 93 93 93 SER SER A . n +A 1 94 GLY 94 94 94 GLY GLY A . n +A 1 95 GLN 95 95 95 GLN GLN A . n +A 1 96 TYR 96 96 96 TYR TYR A . n +A 1 97 VAL 97 97 97 VAL VAL A . n +A 1 98 GLY 98 98 98 GLY GLY A . n +A 1 99 GLY 99 99 99 GLY GLY A . n +A 1 100 ALA 100 100 100 ALA ALA A . n +A 1 101 GLU 101 101 101 GLU GLU A . n +A 1 102 ALA 102 102 102 ALA ALA A . n +A 1 103 ARG 103 103 103 ARG ARG A . n +A 1 104 ILE 104 104 104 ILE ILE A . n +A 1 105 ASN 105 105 105 ASN ASN A . n +A 1 106 THR 106 106 106 THR THR A . n +A 1 107 GLN 107 107 107 GLN GLN A . n +A 1 108 TRP 108 108 108 TRP TRP A . n +A 1 109 LEU 109 109 109 LEU LEU A . n +A 1 110 LEU 110 110 110 LEU LEU A . n +A 1 111 THR 111 111 111 THR THR A . n +A 1 112 SER 112 112 112 SER SER A . n +A 1 113 GLY 113 113 113 GLY GLY A . n +A 1 114 THR 114 114 114 THR THR A . n +A 1 115 THR 115 115 115 THR THR A . n +A 1 116 GLU 116 116 116 GLU GLU A . n +A 1 117 ALA 117 117 117 ALA ALA A . n +A 1 118 ASN 118 118 118 ASN ASN A . n +A 1 119 ALA 119 119 119 ALA ALA A . n +A 1 120 TRP 120 120 120 TRP TRP A . n +A 1 121 LYS 121 121 121 LYS LYS A . n +A 1 122 SER 122 122 122 SER SER A . n +A 1 123 THR 123 123 123 THR THR A . n +A 1 124 LEU 124 124 124 LEU LEU A . n +A 1 125 VAL 125 125 125 VAL VAL A . n +A 1 126 GLY 126 126 126 GLY GLY A . n +A 1 127 HIS 127 127 127 HIS HIS A . n +A 1 128 ASP 128 128 128 ASP ASP A . n +A 1 129 THR 129 129 129 THR THR A . n +A 1 130 PHE 130 130 130 PHE PHE A . n +A 1 131 THR 131 131 131 THR THR A . n +A 1 132 LYS 132 132 132 LYS LYS A . n +A 1 133 VAL 133 133 133 VAL VAL A . n +A 1 134 LYS 134 134 ? ? ? A . n +A 1 135 PRO 135 135 ? ? ? A . n +A 1 136 SER 136 136 ? ? ? A . n +A 1 137 ALA 137 137 ? ? ? A . n +A 1 138 ALA 138 138 ? ? ? A . n +A 1 139 SER 139 139 ? ? ? A . n +A 1 140 ILE 140 140 ? ? ? A . n +A 1 141 ASP 141 141 ? ? ? A . n +A 1 142 ALA 142 142 ? ? ? A . n +A 1 143 ALA 143 143 ? ? ? A . n +A 1 144 LYS 144 144 ? ? ? A . n +A 1 145 LYS 145 145 ? ? ? A . n +A 1 146 ALA 146 146 ? ? ? A . n +A 1 147 GLY 147 147 ? ? ? A . n +A 1 148 VAL 148 148 ? ? ? A . n +A 1 149 ASN 149 149 ? ? ? A . n +A 1 150 ASN 150 150 ? ? ? A . n +A 1 151 GLY 151 151 ? ? ? A . n +A 1 152 ASN 152 152 ? ? ? A . n +A 1 153 PRO 153 153 ? ? ? A . n +A 1 154 LEU 154 154 ? ? ? A . n +A 1 155 ASP 155 155 ? ? ? A . n +A 1 156 ALA 156 156 ? ? ? A . n +A 1 157 VAL 157 157 ? ? ? A . n +A 1 158 GLN 158 158 ? ? ? A . n +A 1 159 GLN 159 159 ? ? ? A . n +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.pdb_mon_id +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +B 2 BTN 1 300 300 BTN BTN A . +C 3 HOH 1 311 311 HOH HOH A . +C 3 HOH 2 312 312 HOH HOH A . +C 3 HOH 3 313 313 HOH HOH A . +C 3 HOH 4 314 314 HOH HOH A . +C 3 HOH 5 315 315 HOH HOH A . +C 3 HOH 6 316 316 HOH HOH A . +C 3 HOH 7 317 317 HOH HOH A . +C 3 HOH 8 318 318 HOH HOH A . +C 3 HOH 9 319 319 HOH HOH A . +C 3 HOH 10 320 320 HOH HOH A . +C 3 HOH 11 321 321 HOH HOH A . +C 3 HOH 12 322 322 HOH HOH A . +C 3 HOH 13 323 323 HOH HOH A . +C 3 HOH 14 324 324 HOH HOH A . +C 3 HOH 15 326 326 HOH HOH A . +C 3 HOH 16 327 327 HOH HOH A . +C 3 HOH 17 329 329 HOH HOH A . +C 3 HOH 18 330 330 HOH HOH A . +C 3 HOH 19 331 331 HOH HOH A . +C 3 HOH 20 332 332 HOH HOH A . +C 3 HOH 21 333 333 HOH HOH A . +C 3 HOH 22 334 334 HOH HOH A . +C 3 HOH 23 335 335 HOH HOH A . +C 3 HOH 24 336 336 HOH HOH A . +C 3 HOH 25 338 338 HOH HOH A . +C 3 HOH 26 339 339 HOH HOH A . +C 3 HOH 27 340 340 HOH HOH A . +C 3 HOH 28 341 341 HOH HOH A . +C 3 HOH 29 342 342 HOH HOH A . +C 3 HOH 30 343 343 HOH HOH A . +C 3 HOH 31 344 344 HOH HOH A . +C 3 HOH 32 345 345 HOH HOH A . +C 3 HOH 33 346 346 HOH HOH A . +C 3 HOH 34 347 347 HOH HOH A . +C 3 HOH 35 350 350 HOH HOH A . +C 3 HOH 36 351 351 HOH HOH A . +C 3 HOH 37 352 352 HOH HOH A . +C 3 HOH 38 354 354 HOH HOH A . +C 3 HOH 39 355 355 HOH HOH A . +C 3 HOH 40 358 358 HOH HOH A . +C 3 HOH 41 361 361 HOH HOH A . +C 3 HOH 42 363 363 HOH HOH A . +C 3 HOH 43 364 364 HOH HOH A . +C 3 HOH 44 365 365 HOH HOH A . +C 3 HOH 45 366 366 HOH HOH A . +C 3 HOH 46 370 370 HOH HOH A . +C 3 HOH 47 371 371 HOH HOH A . +C 3 HOH 48 372 372 HOH HOH A . +C 3 HOH 49 373 373 HOH HOH A . +C 3 HOH 50 375 375 HOH HOH A . +C 3 HOH 51 379 379 HOH HOH A . +C 3 HOH 52 381 381 HOH HOH A . +C 3 HOH 53 383 383 HOH HOH A . +C 3 HOH 54 384 384 HOH HOH A . +C 3 HOH 55 386 386 HOH HOH A . +C 3 HOH 56 387 387 HOH HOH A . +C 3 HOH 57 389 389 HOH HOH A . +C 3 HOH 58 390 390 HOH HOH A . +C 3 HOH 59 392 392 HOH HOH A . +C 3 HOH 60 393 393 HOH HOH A . +C 3 HOH 61 394 394 HOH HOH A . +C 3 HOH 62 398 398 HOH HOH A . +C 3 HOH 63 399 399 HOH HOH A . +C 3 HOH 64 400 400 HOH HOH A . +C 3 HOH 65 401 401 HOH HOH A . +C 3 HOH 66 406 406 HOH HOH A . +C 3 HOH 67 407 407 HOH HOH A . +C 3 HOH 68 409 409 HOH HOH A . +C 3 HOH 69 410 410 HOH HOH A . +C 3 HOH 70 411 411 HOH HOH A . +C 3 HOH 71 413 413 HOH HOH A . +C 3 HOH 72 415 415 HOH HOH A . +C 3 HOH 73 416 416 HOH HOH A . +C 3 HOH 74 429 429 HOH HOH A . +C 3 HOH 75 431 431 HOH HOH A . +C 3 HOH 76 432 432 HOH HOH A . +C 3 HOH 77 433 433 HOH HOH A . +C 3 HOH 78 435 435 HOH HOH A . +C 3 HOH 79 436 436 HOH HOH A . +C 3 HOH 80 438 438 HOH HOH A . +C 3 HOH 81 442 442 HOH HOH A . +C 3 HOH 82 443 443 HOH HOH A . +C 3 HOH 83 445 445 HOH HOH A . +C 3 HOH 84 449 449 HOH HOH A . +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_and_software_defined_assembly +_pdbx_struct_assembly.method_details PISA,PQS +_pdbx_struct_assembly.oligomeric_details tetrameric +_pdbx_struct_assembly.oligomeric_count 4 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1,2,3,4 +_pdbx_struct_assembly_gen.asym_id_list A,B,C +# +loop_ +_pdbx_struct_assembly_prop.biol_id +_pdbx_struct_assembly_prop.type +_pdbx_struct_assembly_prop.value +_pdbx_struct_assembly_prop.details +1 'ABSA (A^2)' 11350 ? +1 MORE -42 ? +1 'SSA (A^2)' 18340 ? +# +loop_ +_pdbx_struct_oper_list.id +_pdbx_struct_oper_list.type +_pdbx_struct_oper_list.name +_pdbx_struct_oper_list.symmetry_operation +_pdbx_struct_oper_list.matrix[1][1] +_pdbx_struct_oper_list.matrix[1][2] +_pdbx_struct_oper_list.matrix[1][3] +_pdbx_struct_oper_list.vector[1] +_pdbx_struct_oper_list.matrix[2][1] +_pdbx_struct_oper_list.matrix[2][2] +_pdbx_struct_oper_list.matrix[2][3] +_pdbx_struct_oper_list.vector[2] +_pdbx_struct_oper_list.matrix[3][1] +_pdbx_struct_oper_list.matrix[3][2] +_pdbx_struct_oper_list.matrix[3][3] +_pdbx_struct_oper_list.vector[3] +1 'identity operation' 1_555 x,y,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 +0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 +2 'crystal symmetry operation' 8_555 -y,-x,-z 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 +0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 +3 'crystal symmetry operation' 10_555 -x,-y,z -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 +0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 +4 'crystal symmetry operation' 15_555 y,x,-z 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 +0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 +# +loop_ +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.revision_date +1 'Structure model' 1 0 1992-10-15 +2 'Structure model' 1 1 2008-03-24 +3 'Structure model' 1 2 2011-07-13 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +# +loop_ +_pdbx_audit_revision_group.ordinal +_pdbx_audit_revision_group.revision_ordinal +_pdbx_audit_revision_group.data_content_type +_pdbx_audit_revision_group.group +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Derived calculations' +3 3 'Structure model' 'Version format compliance' +# +_software.name PROLSQ +_software.classification refinement +_software.version . +_software.citation_id ? +_software.pdbx_ordinal 1 +# +loop_ +_pdbx_validate_rmsd_angle.id +_pdbx_validate_rmsd_angle.PDB_model_num +_pdbx_validate_rmsd_angle.auth_atom_id_1 +_pdbx_validate_rmsd_angle.auth_asym_id_1 +_pdbx_validate_rmsd_angle.auth_comp_id_1 +_pdbx_validate_rmsd_angle.auth_seq_id_1 +_pdbx_validate_rmsd_angle.PDB_ins_code_1 +_pdbx_validate_rmsd_angle.label_alt_id_1 +_pdbx_validate_rmsd_angle.auth_atom_id_2 +_pdbx_validate_rmsd_angle.auth_asym_id_2 +_pdbx_validate_rmsd_angle.auth_comp_id_2 +_pdbx_validate_rmsd_angle.auth_seq_id_2 +_pdbx_validate_rmsd_angle.PDB_ins_code_2 +_pdbx_validate_rmsd_angle.label_alt_id_2 +_pdbx_validate_rmsd_angle.auth_atom_id_3 +_pdbx_validate_rmsd_angle.auth_asym_id_3 +_pdbx_validate_rmsd_angle.auth_comp_id_3 +_pdbx_validate_rmsd_angle.auth_seq_id_3 +_pdbx_validate_rmsd_angle.PDB_ins_code_3 +_pdbx_validate_rmsd_angle.label_alt_id_3 +_pdbx_validate_rmsd_angle.angle_value +_pdbx_validate_rmsd_angle.angle_target_value +_pdbx_validate_rmsd_angle.angle_deviation +_pdbx_validate_rmsd_angle.angle_standard_deviation +_pdbx_validate_rmsd_angle.linker_flag +1 1 CA A ARG 53 ? ? CB A ARG 53 ? ? CG A ARG 53 ? ? 129.36 113.40 15.96 2.20 N +2 1 CD A ARG 53 ? ? NE A ARG 53 ? ? CZ A ARG 53 ? ? 136.21 123.60 12.61 1.40 N +3 1 NE A ARG 53 ? ? CZ A ARG 53 ? ? NH1 A ARG 53 ? ? 124.95 120.30 4.65 0.50 N +4 1 NE A ARG 84 ? ? CZ A ARG 84 ? ? NH1 A ARG 84 ? ? 117.08 120.30 -3.22 0.50 N +5 1 CD A ARG 103 ? ? NE A ARG 103 ? ? CZ A ARG 103 ? ? 114.34 123.60 -9.26 1.40 N +6 1 NE A ARG 103 ? ? CZ A ARG 103 ? ? NH1 A ARG 103 ? ? 115.68 120.30 -4.62 0.50 N +# +loop_ +_pdbx_validate_torsion.id +_pdbx_validate_torsion.PDB_model_num +_pdbx_validate_torsion.auth_comp_id +_pdbx_validate_torsion.auth_asym_id +_pdbx_validate_torsion.auth_seq_id +_pdbx_validate_torsion.PDB_ins_code +_pdbx_validate_torsion.label_alt_id +_pdbx_validate_torsion.phi +_pdbx_validate_torsion.psi +1 1 SER A 52 ? ? 72.34 -156.81 +2 1 TRP A 79 ? ? -69.17 57.58 +# +_pdbx_validate_planes.id 1 +_pdbx_validate_planes.PDB_model_num 1 +_pdbx_validate_planes.auth_comp_id ARG +_pdbx_validate_planes.auth_asym_id A +_pdbx_validate_planes.auth_seq_id 103 +_pdbx_validate_planes.PDB_ins_code ? +_pdbx_validate_planes.label_alt_id ? +_pdbx_validate_planes.rmsd 0.095 +_pdbx_validate_planes.type 'SIDE CHAIN' +# +loop_ +_pdbx_unobs_or_zero_occ_residues.id +_pdbx_unobs_or_zero_occ_residues.PDB_model_num +_pdbx_unobs_or_zero_occ_residues.polymer_flag +_pdbx_unobs_or_zero_occ_residues.occupancy_flag +_pdbx_unobs_or_zero_occ_residues.auth_asym_id +_pdbx_unobs_or_zero_occ_residues.auth_comp_id +_pdbx_unobs_or_zero_occ_residues.auth_seq_id +_pdbx_unobs_or_zero_occ_residues.PDB_ins_code +_pdbx_unobs_or_zero_occ_residues.label_asym_id +_pdbx_unobs_or_zero_occ_residues.label_comp_id +_pdbx_unobs_or_zero_occ_residues.label_seq_id +1 1 Y 1 A ASP 1 ? A ASP 1 +2 1 Y 1 A PRO 2 ? A PRO 2 +3 1 Y 1 A SER 3 ? A SER 3 +4 1 Y 1 A LYS 4 ? A LYS 4 +5 1 Y 1 A ASP 5 ? A ASP 5 +6 1 Y 1 A SER 6 ? A SER 6 +7 1 Y 1 A LYS 7 ? A LYS 7 +8 1 Y 1 A ALA 8 ? A ALA 8 +9 1 Y 1 A GLN 9 ? A GLN 9 +10 1 Y 1 A VAL 10 ? A VAL 10 +11 1 Y 1 A SER 11 ? A SER 11 +12 1 Y 1 A ALA 12 ? A ALA 12 +13 1 Y 1 A LYS 134 ? A LYS 134 +14 1 Y 1 A PRO 135 ? A PRO 135 +15 1 Y 1 A SER 136 ? A SER 136 +16 1 Y 1 A ALA 137 ? A ALA 137 +17 1 Y 1 A ALA 138 ? A ALA 138 +18 1 Y 1 A SER 139 ? A SER 139 +19 1 Y 1 A ILE 140 ? A ILE 140 +20 1 Y 1 A ASP 141 ? A ASP 141 +21 1 Y 1 A ALA 142 ? A ALA 142 +22 1 Y 1 A ALA 143 ? A ALA 143 +23 1 Y 1 A LYS 144 ? A LYS 144 +24 1 Y 1 A LYS 145 ? A LYS 145 +25 1 Y 1 A ALA 146 ? A ALA 146 +26 1 Y 1 A GLY 147 ? A GLY 147 +27 1 Y 1 A VAL 148 ? A VAL 148 +28 1 Y 1 A ASN 149 ? A ASN 149 +29 1 Y 1 A ASN 150 ? A ASN 150 +30 1 Y 1 A GLY 151 ? A GLY 151 +31 1 Y 1 A ASN 152 ? A ASN 152 +32 1 Y 1 A PRO 153 ? A PRO 153 +33 1 Y 1 A LEU 154 ? A LEU 154 +34 1 Y 1 A ASP 155 ? A ASP 155 +35 1 Y 1 A ALA 156 ? A ALA 156 +36 1 Y 1 A VAL 157 ? A VAL 157 +37 1 Y 1 A GLN 158 ? A GLN 158 +38 1 Y 1 A GLN 159 ? A GLN 159 +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 BIOTIN BTN +3 water HOH +#