data_8RW8
# 
_entry.id   8RW8 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.403 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
_database_2.pdbx_database_accession 
_database_2.pdbx_DOI 
PDB   8RW8         pdb_00008rw8 10.2210/pdb8rw8/pdb 
WWPDB D_1292136341 ?            ?                   
# 
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 
_pdbx_audit_revision_history.part_number 
1 'Structure model' 1 0 2025-02-05 ? 
2 'Structure model' 1 1 2025-04-09 ? 
3 'Structure model' 1 2 2025-05-07 ? 
# 
_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         ? 
_pdbx_audit_revision_details.details             ? 
# 
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' 'Database references' 
2 3 'Structure model' 'Database references' 
# 
loop_
_pdbx_audit_revision_category.ordinal 
_pdbx_audit_revision_category.revision_ordinal 
_pdbx_audit_revision_category.data_content_type 
_pdbx_audit_revision_category.category 
1 2 'Structure model' citation        
2 2 'Structure model' citation_author 
3 3 'Structure model' citation        
4 3 'Structure model' citation_author 
# 
loop_
_pdbx_audit_revision_item.ordinal 
_pdbx_audit_revision_item.revision_ordinal 
_pdbx_audit_revision_item.data_content_type 
_pdbx_audit_revision_item.item 
1  2 'Structure model' '_citation.country'                 
2  2 'Structure model' '_citation.journal_abbrev'          
3  2 'Structure model' '_citation.journal_id_CSD'          
4  2 'Structure model' '_citation.journal_id_ISSN'         
5  2 'Structure model' '_citation.pdbx_database_id_DOI'    
6  2 'Structure model' '_citation.pdbx_database_id_PubMed' 
7  2 'Structure model' '_citation.title'                   
8  2 'Structure model' '_citation.year'                    
9  3 'Structure model' '_citation.journal_volume'          
10 3 'Structure model' '_citation.page_first'              
11 3 'Structure model' '_citation.page_last'               
12 3 'Structure model' '_citation_author.identifier_ORCID' 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        8RW8 
_pdbx_database_status.recvd_initial_deposition_date   2024-02-02 
_pdbx_database_status.SG_entry                        N 
_pdbx_database_status.deposit_site                    PDBE 
_pdbx_database_status.process_site                    PDBE 
_pdbx_database_status.status_code_cs                  ? 
_pdbx_database_status.status_code_nmr_data            ? 
_pdbx_database_status.methods_development_category    ? 
_pdbx_database_status.pdb_format_compatible           N 
# 
_pdbx_contact_author.id                 2 
_pdbx_contact_author.email              fraydoon.rastinejad@ndm.ox.ac.uk 
_pdbx_contact_author.name_first         Fraydoon 
_pdbx_contact_author.name_last          Rastinejad 
_pdbx_contact_author.name_mi            ? 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0002-0784-9352 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Pu, H.'         1 ? 
'Rastinejad, F.' 2 ? 
# 
_citation.abstract                  ? 
_citation.abstract_id_CAS           ? 
_citation.book_id_ISBN              ? 
_citation.book_publisher            ? 
_citation.book_publisher_city       ? 
_citation.book_title                ? 
_citation.coordinate_linkage        ? 
_citation.country                   US 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            Nat.Chem.Biol. 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            ? 
_citation.journal_id_ISSN           1552-4469 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            21 
_citation.language                  ? 
_citation.page_first                736 
_citation.page_last                 745 
_citation.title                     'Pharmacological targeting of BMAL1 modulates circadian and immune pathways.' 
_citation.year                      2025 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1038/s41589-025-01863-x 
_citation.pdbx_database_id_PubMed   40133642 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Pu, H.'             1 ? 
primary 'Bailey, L.C.'       2 ? 
primary 'Bauer, L.G.'        3 ? 
primary 'Voronkov, M.'       4 ? 
primary 'Baxter, M.'         5 ? 
primary 'Huber, K.V.M.'      6 ? 
primary 'Khorasanizadeh, S.' 7 ? 
primary 'Ray, D.'            8 ? 
primary 'Rastinejad, F.'     9 ? 
# 
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 'Basic helix-loop-helix ARNT-like protein 1'                         13189.993 1  ? ? ? ? 
2 non-polymer syn '(2~{S})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol' 238.255   1  ? ? ? ? 
3 non-polymer syn '(2~{R})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol' 238.255   1  ? ? ? ? 
4 water       nat water                                                                18.015    10 ? ? ? ? 
# 
_entity_name_com.entity_id   1 
_entity_name_com.name        
;Aryl hydrocarbon receptor nuclear translocator-like protein 1,Basic-helix-loop-helix-PAS protein MOP3,Brain and muscle ARNT-like 1,Class E basic helix-loop-helix protein 5,bHLHe5,Member of PAS protein 3,PAS domain-containing protein 3,bHLH-PAS protein JAP3
;
# 
_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       
;GSMEYVSRHAIDGKFVFVDQRATAILAYLPQELLGTSCYEYFHQDDIGHLAECHRQVLQTREKITTNCYKFKIKDGSFIT
LRSRWFSFMNPWTKEVEYIVSTNTVVLANVLEGG
;
_entity_poly.pdbx_seq_one_letter_code_can   
;GSMEYVSRHAIDGKFVFVDQRATAILAYLPQELLGTSCYEYFHQDDIGHLAECHRQVLQTREKITTNCYKFKIKDGSFIT
LRSRWFSFMNPWTKEVEYIVSTNTVVLANVLEGG
;
_entity_poly.pdbx_strand_id                 B 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 '(2~{S})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol' A1H3P 
3 '(2~{R})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol' A1H3Q 
4 water                                                                HOH   
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1   GLY n 
1 2   SER n 
1 3   MET n 
1 4   GLU n 
1 5   TYR n 
1 6   VAL n 
1 7   SER n 
1 8   ARG n 
1 9   HIS n 
1 10  ALA n 
1 11  ILE n 
1 12  ASP n 
1 13  GLY n 
1 14  LYS n 
1 15  PHE n 
1 16  VAL n 
1 17  PHE n 
1 18  VAL n 
1 19  ASP n 
1 20  GLN n 
1 21  ARG n 
1 22  ALA n 
1 23  THR n 
1 24  ALA n 
1 25  ILE n 
1 26  LEU n 
1 27  ALA n 
1 28  TYR n 
1 29  LEU n 
1 30  PRO n 
1 31  GLN n 
1 32  GLU n 
1 33  LEU n 
1 34  LEU n 
1 35  GLY n 
1 36  THR n 
1 37  SER n 
1 38  CYS n 
1 39  TYR n 
1 40  GLU n 
1 41  TYR n 
1 42  PHE n 
1 43  HIS n 
1 44  GLN n 
1 45  ASP n 
1 46  ASP n 
1 47  ILE n 
1 48  GLY n 
1 49  HIS n 
1 50  LEU n 
1 51  ALA n 
1 52  GLU n 
1 53  CYS n 
1 54  HIS n 
1 55  ARG n 
1 56  GLN n 
1 57  VAL n 
1 58  LEU n 
1 59  GLN n 
1 60  THR n 
1 61  ARG n 
1 62  GLU n 
1 63  LYS n 
1 64  ILE n 
1 65  THR n 
1 66  THR n 
1 67  ASN n 
1 68  CYS n 
1 69  TYR n 
1 70  LYS n 
1 71  PHE n 
1 72  LYS n 
1 73  ILE n 
1 74  LYS n 
1 75  ASP n 
1 76  GLY n 
1 77  SER n 
1 78  PHE n 
1 79  ILE n 
1 80  THR n 
1 81  LEU n 
1 82  ARG n 
1 83  SER n 
1 84  ARG n 
1 85  TRP n 
1 86  PHE n 
1 87  SER n 
1 88  PHE n 
1 89  MET n 
1 90  ASN n 
1 91  PRO n 
1 92  TRP n 
1 93  THR n 
1 94  LYS n 
1 95  GLU n 
1 96  VAL n 
1 97  GLU n 
1 98  TYR n 
1 99  ILE n 
1 100 VAL n 
1 101 SER n 
1 102 THR n 
1 103 ASN n 
1 104 THR n 
1 105 VAL n 
1 106 VAL n 
1 107 LEU n 
1 108 ALA n 
1 109 ASN n 
1 110 VAL n 
1 111 LEU n 
1 112 GLU n 
1 113 GLY n 
1 114 GLY 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                      'Biological sequence' 
_entity_src_gen.pdbx_beg_seq_num                   1 
_entity_src_gen.pdbx_end_seq_num                   114 
_entity_src_gen.gene_src_common_name               human 
_entity_src_gen.gene_src_genus                     ? 
_entity_src_gen.pdbx_gene_src_gene                 'BMAL1, ARNTL, BHLHE5, MOP3, PASD3' 
_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      'Homo sapiens' 
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id     9606 
_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      'Escherichia coli' 
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id     562 
_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                   ? 
# 
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 
A1H3P non-polymer         . '(2~{S})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol' ? 'C13 H15 F O3'   238.255 
A1H3Q non-polymer         . '(2~{R})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol' ? 'C13 H15 F O3'   238.255 
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 
CYS   'L-peptide linking' y CYSTEINE                                                             ? 'C3 H7 N O2 S'   121.158 
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 
MET   'L-peptide linking' y METHIONINE                                                           ? 'C5 H11 N O2 S'  149.211 
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 
# 
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   GLY 1   336 ?   ?   ?   B . n 
A 1 2   SER 2   337 ?   ?   ?   B . n 
A 1 3   MET 3   338 338 MET MET B . n 
A 1 4   GLU 4   339 339 GLU GLU B . n 
A 1 5   TYR 5   340 340 TYR TYR B . n 
A 1 6   VAL 6   341 341 VAL VAL B . n 
A 1 7   SER 7   342 342 SER SER B . n 
A 1 8   ARG 8   343 343 ARG ARG B . n 
A 1 9   HIS 9   344 344 HIS HIS B . n 
A 1 10  ALA 10  345 345 ALA ALA B . n 
A 1 11  ILE 11  346 346 ILE ILE B . n 
A 1 12  ASP 12  347 347 ASP ASP B . n 
A 1 13  GLY 13  348 348 GLY GLY B . n 
A 1 14  LYS 14  349 349 LYS LYS B . n 
A 1 15  PHE 15  350 350 PHE PHE B . n 
A 1 16  VAL 16  351 351 VAL VAL B . n 
A 1 17  PHE 17  352 352 PHE PHE B . n 
A 1 18  VAL 18  353 353 VAL VAL B . n 
A 1 19  ASP 19  354 354 ASP ASP B . n 
A 1 20  GLN 20  355 355 GLN GLN B . n 
A 1 21  ARG 21  356 356 ARG ARG B . n 
A 1 22  ALA 22  357 357 ALA ALA B . n 
A 1 23  THR 23  358 358 THR THR B . n 
A 1 24  ALA 24  359 359 ALA ALA B . n 
A 1 25  ILE 25  360 360 ILE ILE B . n 
A 1 26  LEU 26  361 361 LEU LEU B . n 
A 1 27  ALA 27  362 362 ALA ALA B . n 
A 1 28  TYR 28  363 363 TYR TYR B . n 
A 1 29  LEU 29  364 364 LEU LEU B . n 
A 1 30  PRO 30  365 365 PRO PRO B . n 
A 1 31  GLN 31  366 366 GLN GLN B . n 
A 1 32  GLU 32  367 367 GLU GLU B . n 
A 1 33  LEU 33  368 368 LEU LEU B . n 
A 1 34  LEU 34  369 369 LEU LEU B . n 
A 1 35  GLY 35  370 370 GLY GLY B . n 
A 1 36  THR 36  371 371 THR THR B . n 
A 1 37  SER 37  372 372 SER SER B . n 
A 1 38  CYS 38  373 373 CYS CYS B . n 
A 1 39  TYR 39  374 374 TYR TYR B . n 
A 1 40  GLU 40  375 375 GLU GLU B . n 
A 1 41  TYR 41  376 376 TYR TYR B . n 
A 1 42  PHE 42  377 377 PHE PHE B . n 
A 1 43  HIS 43  378 378 HIS HIS B . n 
A 1 44  GLN 44  379 379 GLN GLN B . n 
A 1 45  ASP 45  380 380 ASP ASP B . n 
A 1 46  ASP 46  381 381 ASP ASP B . n 
A 1 47  ILE 47  382 382 ILE ILE B . n 
A 1 48  GLY 48  383 383 GLY GLY B . n 
A 1 49  HIS 49  384 384 HIS HIS B . n 
A 1 50  LEU 50  385 385 LEU LEU B . n 
A 1 51  ALA 51  386 386 ALA ALA B . n 
A 1 52  GLU 52  387 387 GLU GLU B . n 
A 1 53  CYS 53  388 388 CYS CYS B . n 
A 1 54  HIS 54  389 389 HIS HIS B . n 
A 1 55  ARG 55  390 390 ARG ARG B . n 
A 1 56  GLN 56  391 391 GLN GLN B . n 
A 1 57  VAL 57  392 392 VAL VAL B . n 
A 1 58  LEU 58  393 393 LEU LEU B . n 
A 1 59  GLN 59  394 394 GLN GLN B . n 
A 1 60  THR 60  395 395 THR THR B . n 
A 1 61  ARG 61  396 396 ARG ARG B . n 
A 1 62  GLU 62  397 397 GLU GLU B . n 
A 1 63  LYS 63  398 398 LYS LYS B . n 
A 1 64  ILE 64  399 399 ILE ILE B . n 
A 1 65  THR 65  400 400 THR THR B . n 
A 1 66  THR 66  401 401 THR THR B . n 
A 1 67  ASN 67  402 402 ASN ASN B . n 
A 1 68  CYS 68  403 403 CYS CYS B . n 
A 1 69  TYR 69  404 404 TYR TYR B . n 
A 1 70  LYS 70  405 405 LYS LYS B . n 
A 1 71  PHE 71  406 406 PHE PHE B . n 
A 1 72  LYS 72  407 407 LYS LYS B . n 
A 1 73  ILE 73  408 408 ILE ILE B . n 
A 1 74  LYS 74  409 409 LYS LYS B . n 
A 1 75  ASP 75  410 410 ASP ASP B . n 
A 1 76  GLY 76  411 411 GLY GLY B . n 
A 1 77  SER 77  412 412 SER SER B . n 
A 1 78  PHE 78  413 413 PHE PHE B . n 
A 1 79  ILE 79  414 414 ILE ILE B . n 
A 1 80  THR 80  415 415 THR THR B . n 
A 1 81  LEU 81  416 416 LEU LEU B . n 
A 1 82  ARG 82  417 417 ARG ARG B . n 
A 1 83  SER 83  418 418 SER SER B . n 
A 1 84  ARG 84  419 419 ARG ARG B . n 
A 1 85  TRP 85  420 420 TRP TRP B . n 
A 1 86  PHE 86  421 421 PHE PHE B . n 
A 1 87  SER 87  422 422 SER SER B . n 
A 1 88  PHE 88  423 423 PHE PHE B . n 
A 1 89  MET 89  424 424 MET MET B . n 
A 1 90  ASN 90  425 425 ASN ASN B . n 
A 1 91  PRO 91  426 426 PRO PRO B . n 
A 1 92  TRP 92  427 427 TRP TRP B . n 
A 1 93  THR 93  428 428 THR THR B . n 
A 1 94  LYS 94  429 429 LYS LYS B . n 
A 1 95  GLU 95  430 430 GLU GLU B . n 
A 1 96  VAL 96  431 431 VAL VAL B . n 
A 1 97  GLU 97  432 432 GLU GLU B . n 
A 1 98  TYR 98  433 433 TYR TYR B . n 
A 1 99  ILE 99  434 434 ILE ILE B . n 
A 1 100 VAL 100 435 435 VAL VAL B . n 
A 1 101 SER 101 436 436 SER SER B . n 
A 1 102 THR 102 437 437 THR THR B . n 
A 1 103 ASN 103 438 438 ASN ASN B . n 
A 1 104 THR 104 439 439 THR THR B . n 
A 1 105 VAL 105 440 440 VAL VAL B . n 
A 1 106 VAL 106 441 441 VAL VAL B . n 
A 1 107 LEU 107 442 ?   ?   ?   B . n 
A 1 108 ALA 108 443 ?   ?   ?   B . n 
A 1 109 ASN 109 444 ?   ?   ?   B . n 
A 1 110 VAL 110 445 ?   ?   ?   B . n 
A 1 111 LEU 111 446 ?   ?   ?   B . n 
A 1 112 GLU 112 447 ?   ?   ?   B . n 
A 1 113 GLY 113 448 ?   ?   ?   B . n 
A 1 114 GLY 114 449 ?   ?   ?   B . n 
# 
loop_
_pdbx_entity_instance_feature.ordinal 
_pdbx_entity_instance_feature.comp_id 
_pdbx_entity_instance_feature.asym_id 
_pdbx_entity_instance_feature.seq_num 
_pdbx_entity_instance_feature.auth_comp_id 
_pdbx_entity_instance_feature.auth_asym_id 
_pdbx_entity_instance_feature.auth_seq_num 
_pdbx_entity_instance_feature.feature_type 
_pdbx_entity_instance_feature.details 
1 A1H3P ? ? A1H3P ? ? 'SUBJECT OF INVESTIGATION' ? 
2 A1H3Q ? ? A1H3Q ? ? 'SUBJECT OF INVESTIGATION' ? 
# 
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 A1H3P 1  501 1  A1H3P HPU B . 
C 3 A1H3Q 1  502 1  A1H3Q ISO B . 
D 4 HOH   1  601 1  HOH   HOH B . 
D 4 HOH   2  602 3  HOH   HOH B . 
D 4 HOH   3  603 7  HOH   HOH B . 
D 4 HOH   4  604 2  HOH   HOH B . 
D 4 HOH   5  605 9  HOH   HOH B . 
D 4 HOH   6  606 4  HOH   HOH B . 
D 4 HOH   7  607 5  HOH   HOH B . 
D 4 HOH   8  608 11 HOH   HOH B . 
D 4 HOH   9  609 8  HOH   HOH B . 
D 4 HOH   10 610 6  HOH   HOH B . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? PHENIX ? ? ? '(1.18.2_3874: ???)' 1 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? xia2   ? ? ? .                    2 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? xia2   ? ? ? .                    3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER ? ? ? .                    4 
# 
_cell.angle_alpha                  90.00 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.00 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.00 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     8RW8 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     30.570 
_cell.length_a_esd                 ? 
_cell.length_b                     39.830 
_cell.length_b_esd                 ? 
_cell.length_c                     73.340 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        4 
_cell.reciprocal_angle_alpha       ? 
_cell.reciprocal_angle_beta        ? 
_cell.reciprocal_angle_gamma       ? 
_cell.reciprocal_angle_alpha_esd   ? 
_cell.reciprocal_angle_beta_esd    ? 
_cell.reciprocal_angle_gamma_esd   ? 
_cell.reciprocal_length_a          ? 
_cell.reciprocal_length_b          ? 
_cell.reciprocal_length_c          ? 
_cell.reciprocal_length_a_esd      ? 
_cell.reciprocal_length_b_esd      ? 
_cell.reciprocal_length_c_esd      ? 
_cell.pdbx_unique_axis             ? 
_cell.pdbx_esd_method              ? 
# 
_symmetry.entry_id                         8RW8 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                19 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P 21 21 21' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
# 
_exptl.absorpt_coefficient_mu     ? 
_exptl.absorpt_correction_T_max   ? 
_exptl.absorpt_correction_T_min   ? 
_exptl.absorpt_correction_type    ? 
_exptl.absorpt_process_details    ? 
_exptl.entry_id                   8RW8 
_exptl.crystals_number            1 
_exptl.details                    ? 
_exptl.method                     'X-RAY DIFFRACTION' 
_exptl.method_details             ? 
# 
_exptl_crystal.colour                       ? 
_exptl_crystal.density_diffrn               ? 
_exptl_crystal.density_Matthews             1.69 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          27.33 
_exptl_crystal.description                  ? 
_exptl_crystal.F_000                        ? 
_exptl_crystal.id                           1 
_exptl_crystal.preparation                  ? 
_exptl_crystal.size_max                     ? 
_exptl_crystal.size_mid                     ? 
_exptl_crystal.size_min                     ? 
_exptl_crystal.size_rad                     ? 
_exptl_crystal.colour_lustre                ? 
_exptl_crystal.colour_modifier              ? 
_exptl_crystal.colour_primary               ? 
_exptl_crystal.density_meas                 ? 
_exptl_crystal.density_meas_esd             ? 
_exptl_crystal.density_meas_gt              ? 
_exptl_crystal.density_meas_lt              ? 
_exptl_crystal.density_meas_temp            ? 
_exptl_crystal.density_meas_temp_esd        ? 
_exptl_crystal.density_meas_temp_gt         ? 
_exptl_crystal.density_meas_temp_lt         ? 
_exptl_crystal.pdbx_crystal_image_url       ? 
_exptl_crystal.pdbx_crystal_image_format    ? 
_exptl_crystal.pdbx_mosaicity               ? 
_exptl_crystal.pdbx_mosaicity_esd           ? 
_exptl_crystal.pdbx_mosaic_method           ? 
_exptl_crystal.pdbx_mosaic_block_size       ? 
_exptl_crystal.pdbx_mosaic_block_size_esd   ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'VAPOR DIFFUSION, SITTING DROP' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              ? 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    '20 % PEG3350, 0.15 M sodium formate' 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            277 
# 
_diffrn.ambient_environment              ? 
_diffrn.ambient_temp                     100 
_diffrn.ambient_temp_details             ? 
_diffrn.ambient_temp_esd                 ? 
_diffrn.crystal_id                       1 
_diffrn.crystal_support                  ? 
_diffrn.crystal_treatment                ? 
_diffrn.details                          ? 
_diffrn.id                               1 
_diffrn.ambient_pressure                 ? 
_diffrn.ambient_pressure_esd             ? 
_diffrn.ambient_pressure_gt              ? 
_diffrn.ambient_pressure_lt              ? 
_diffrn.ambient_temp_gt                  ? 
_diffrn.ambient_temp_lt                  ? 
_diffrn.pdbx_serial_crystal_experiment   N 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'DECTRIS EIGER2 XE 16M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2023-05-12 
_diffrn_detector.pdbx_frequency               ? 
_diffrn_detector.id                           ? 
_diffrn_detector.number_of_axes               ? 
# 
_diffrn_radiation.collimation                      ? 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.filter_edge                      ? 
_diffrn_radiation.inhomogeneity                    ? 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.polarisn_norm                    ? 
_diffrn_radiation.polarisn_ratio                   ? 
_diffrn_radiation.probe                            ? 
_diffrn_radiation.type                             ? 
_diffrn_radiation.xray_symbol                      ? 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.pdbx_wavelength_list             ? 
_diffrn_radiation.pdbx_wavelength                  ? 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_analyzer                    ? 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.9763 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.current                     ? 
_diffrn_source.details                     ? 
_diffrn_source.diffrn_id                   1 
_diffrn_source.power                       ? 
_diffrn_source.size                        ? 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.target                      ? 
_diffrn_source.type                        'DIAMOND BEAMLINE I03' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.9763 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   I03 
_diffrn_source.pdbx_synchrotron_site       Diamond 
# 
_reflns.B_iso_Wilson_estimate                          ? 
_reflns.entry_id                                       8RW8 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.89 
_reflns.d_resolution_low                               35.00 
_reflns.details                                        ? 
_reflns.limit_h_max                                    ? 
_reflns.limit_h_min                                    ? 
_reflns.limit_k_max                                    ? 
_reflns.limit_k_min                                    ? 
_reflns.limit_l_max                                    ? 
_reflns.limit_l_min                                    ? 
_reflns.number_all                                     ? 
_reflns.number_obs                                     7589 
_reflns.observed_criterion                             ? 
_reflns.observed_criterion_F_max                       ? 
_reflns.observed_criterion_F_min                       ? 
_reflns.observed_criterion_I_max                       ? 
_reflns.observed_criterion_I_min                       ? 
_reflns.observed_criterion_sigma_F                     ? 
_reflns.observed_criterion_sigma_I                     ? 
_reflns.percent_possible_obs                           99.9 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                12.7 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          6.33 
_reflns.pdbx_res_netI_over_av_sigmaI_2                 ? 
_reflns.pdbx_res_netI_over_sigmaI_2                    ? 
_reflns.pdbx_chi_squared                               ? 
_reflns.pdbx_scaling_rejects                           ? 
_reflns.pdbx_d_res_high_opt                            ? 
_reflns.pdbx_d_res_low_opt                             ? 
_reflns.pdbx_d_res_opt_method                          ? 
_reflns.phase_calculation_details                      ? 
_reflns.pdbx_Rrim_I_all                                ? 
_reflns.pdbx_Rpim_I_all                                ? 
_reflns.pdbx_d_opt                                     ? 
_reflns.pdbx_number_measured_all                       ? 
_reflns.pdbx_diffrn_id                                 1 
_reflns.pdbx_ordinal                                   1 
_reflns.pdbx_CC_half                                   0.994 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              ? 
_reflns.pdbx_Rmerge_I_all                              ? 
_reflns.pdbx_Rsym_value                                ? 
_reflns.pdbx_CC_split_method                           ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_1                 ? 
_reflns.pdbx_aniso_diffraction_limit_2                 ? 
_reflns.pdbx_aniso_diffraction_limit_3                 ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
_reflns.pdbx_orthogonalization_convention              ? 
_reflns.pdbx_percent_possible_ellipsoidal              ? 
_reflns.pdbx_percent_possible_spherical                ? 
_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
_reflns.pdbx_percent_possible_spherical_anomalous      ? 
_reflns.pdbx_redundancy_anomalous                      ? 
_reflns.pdbx_CC_half_anomalous                         ? 
_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
_reflns.pdbx_percent_possible_anomalous                ? 
_reflns.pdbx_observed_signal_threshold                 ? 
_reflns.pdbx_signal_type                               ? 
_reflns.pdbx_signal_details                            ? 
_reflns.pdbx_signal_software_id                        ? 
# 
_reflns_shell.d_res_high                                    1.89 
_reflns_shell.d_res_low                                     1.958 
_reflns_shell.meanI_over_sigI_all                           ? 
_reflns_shell.meanI_over_sigI_obs                           ? 
_reflns_shell.number_measured_all                           ? 
_reflns_shell.number_measured_obs                           ? 
_reflns_shell.number_possible                               ? 
_reflns_shell.number_unique_all                             ? 
_reflns_shell.number_unique_obs                             721 
_reflns_shell.percent_possible_obs                          ? 
_reflns_shell.Rmerge_F_all                                  ? 
_reflns_shell.Rmerge_F_obs                                  ? 
_reflns_shell.meanI_over_sigI_gt                            ? 
_reflns_shell.meanI_over_uI_all                             ? 
_reflns_shell.meanI_over_uI_gt                              ? 
_reflns_shell.number_measured_gt                            ? 
_reflns_shell.number_unique_gt                              ? 
_reflns_shell.percent_possible_gt                           ? 
_reflns_shell.Rmerge_F_gt                                   ? 
_reflns_shell.Rmerge_I_gt                                   ? 
_reflns_shell.pdbx_redundancy                               13.2 
_reflns_shell.pdbx_chi_squared                              ? 
_reflns_shell.pdbx_netI_over_sigmaI_all                     ? 
_reflns_shell.pdbx_netI_over_sigmaI_obs                     ? 
_reflns_shell.pdbx_Rrim_I_all                               ? 
_reflns_shell.pdbx_Rpim_I_all                               ? 
_reflns_shell.pdbx_rejects                                  ? 
_reflns_shell.pdbx_ordinal                                  1 
_reflns_shell.pdbx_diffrn_id                                1 
_reflns_shell.pdbx_CC_half                                  0.322 
_reflns_shell.pdbx_CC_star                                  ? 
_reflns_shell.pdbx_R_split                                  ? 
_reflns_shell.percent_possible_all                          ? 
_reflns_shell.Rmerge_I_all                                  ? 
_reflns_shell.Rmerge_I_obs                                  ? 
_reflns_shell.pdbx_Rsym_value                               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal             ? 
_reflns_shell.pdbx_percent_possible_spherical               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous   ? 
_reflns_shell.pdbx_percent_possible_spherical_anomalous     ? 
_reflns_shell.pdbx_redundancy_anomalous                     ? 
_reflns_shell.pdbx_CC_half_anomalous                        ? 
_reflns_shell.pdbx_absDiff_over_sigma_anomalous             ? 
_reflns_shell.pdbx_percent_possible_anomalous               ? 
# 
_refine.aniso_B[1][1]                            ? 
_refine.aniso_B[1][2]                            ? 
_refine.aniso_B[1][3]                            ? 
_refine.aniso_B[2][2]                            ? 
_refine.aniso_B[2][3]                            ? 
_refine.aniso_B[3][3]                            ? 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               ? 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               ? 
_refine.correlation_coeff_Fo_to_Fc_free          ? 
_refine.details                                  ? 
_refine.diff_density_max                         ? 
_refine.diff_density_max_esd                     ? 
_refine.diff_density_min                         ? 
_refine.diff_density_min_esd                     ? 
_refine.diff_density_rms                         ? 
_refine.diff_density_rms_esd                     ? 
_refine.entry_id                                 8RW8 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_abs_structure_details                 ? 
_refine.ls_abs_structure_Flack                   ? 
_refine.ls_abs_structure_Flack_esd               ? 
_refine.ls_abs_structure_Rogers                  ? 
_refine.ls_abs_structure_Rogers_esd              ? 
_refine.ls_d_res_high                            2.16 
_refine.ls_d_res_low                             35.00 
_refine.ls_extinction_coef                       ? 
_refine.ls_extinction_coef_esd                   ? 
_refine.ls_extinction_expression                 ? 
_refine.ls_extinction_method                     ? 
_refine.ls_goodness_of_fit_all                   ? 
_refine.ls_goodness_of_fit_all_esd               ? 
_refine.ls_goodness_of_fit_obs                   ? 
_refine.ls_goodness_of_fit_obs_esd               ? 
_refine.ls_hydrogen_treatment                    ? 
_refine.ls_matrix_type                           ? 
_refine.ls_number_constraints                    ? 
_refine.ls_number_parameters                     ? 
_refine.ls_number_reflns_all                     ? 
_refine.ls_number_reflns_obs                     5155 
_refine.ls_number_reflns_R_free                  265 
_refine.ls_number_reflns_R_work                  ? 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    99.90 
_refine.ls_percent_reflns_R_free                 5.14 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1974 
_refine.ls_R_factor_R_free                       0.2278 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1957 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    'FLAT BULK SOLVENT MODEL' 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_R_complete                          ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          1.35 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       ML 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.pdbx_solvent_vdw_probe_radii             1.11 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.90 
_refine.pdbx_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 17.02 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.pdbx_diffrn_id                           1 
_refine.overall_SU_B                             ? 
_refine.overall_SU_ML                            0.31 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       2.16 
_refine_hist.d_res_low                        35.00 
_refine_hist.number_atoms_solvent             10 
_refine_hist.number_atoms_total               909 
_refine_hist.number_reflns_all                ? 
_refine_hist.number_reflns_obs                ? 
_refine_hist.number_reflns_R_free             ? 
_refine_hist.number_reflns_R_work             ? 
_refine_hist.R_factor_all                     ? 
_refine_hist.R_factor_obs                     ? 
_refine_hist.R_factor_R_free                  ? 
_refine_hist.R_factor_R_work                  ? 
_refine_hist.pdbx_number_residues_total       ? 
_refine_hist.pdbx_B_iso_mean_ligand           ? 
_refine_hist.pdbx_B_iso_mean_solvent          ? 
_refine_hist.pdbx_number_atoms_protein        865 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         34 
_refine_hist.pdbx_number_atoms_lipid          ? 
_refine_hist.pdbx_number_atoms_carb           ? 
_refine_hist.pdbx_pseudo_atom_details         ? 
# 
loop_
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.criterion 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.number 
_refine_ls_restr.rejects 
_refine_ls_restr.type 
_refine_ls_restr.weight 
_refine_ls_restr.pdbx_restraint_function 
'X-RAY DIFFRACTION' ? 0.009  ? 923  ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 0.996  ? 1248 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 21.735 ? 325  ? f_dihedral_angle_d ? ? 
'X-RAY DIFFRACTION' ? 0.057  ? 133  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.006  ? 152  ? f_plane_restr      ? ? 
# 
loop_
_refine_ls_shell.pdbx_refine_id 
_refine_ls_shell.d_res_high 
_refine_ls_shell.d_res_low 
_refine_ls_shell.number_reflns_all 
_refine_ls_shell.number_reflns_obs 
_refine_ls_shell.number_reflns_R_free 
_refine_ls_shell.number_reflns_R_work 
_refine_ls_shell.percent_reflns_obs 
_refine_ls_shell.percent_reflns_R_free 
_refine_ls_shell.R_factor_all 
_refine_ls_shell.R_factor_obs 
_refine_ls_shell.R_factor_R_free_error 
_refine_ls_shell.R_factor_R_work 
_refine_ls_shell.redundancy_reflns_all 
_refine_ls_shell.redundancy_reflns_obs 
_refine_ls_shell.wR_factor_all 
_refine_ls_shell.wR_factor_obs 
_refine_ls_shell.wR_factor_R_free 
_refine_ls_shell.wR_factor_R_work 
_refine_ls_shell.pdbx_R_complete 
_refine_ls_shell.pdbx_total_number_of_bins_used 
_refine_ls_shell.pdbx_phase_error 
_refine_ls_shell.pdbx_fsc_work 
_refine_ls_shell.pdbx_fsc_free 
_refine_ls_shell.R_factor_R_free 
'X-RAY DIFFRACTION' 2.16 2.72  . . 118 2391 100.00 . . . . 0.2326 . . . . . . . . . . . 0.2988 
'X-RAY DIFFRACTION' 2.72 35.00 . . 147 2499 100.00 . . . . 0.1825 . . . . . . . . . . . 0.2079 
# 
_struct.entry_id                     8RW8 
_struct.title                        
'Brain and muscle ARNT-like 1 (BMAL1) PAS-B domain in-complex with core circadian modulator (CCM)' 
_struct.pdbx_model_details           ? 
_struct.pdbx_formula_weight          ? 
_struct.pdbx_formula_weight_method   ? 
_struct.pdbx_model_type_details      ? 
_struct.pdbx_CASP_flag               N 
# 
_struct_keywords.entry_id        8RW8 
_struct_keywords.text            'Transcription factor, Circadian rhythm, Core circadian modulator, CCM, TRANSCRIPTION' 
_struct_keywords.pdbx_keywords   TRANSCRIPTION 
# 
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 ? 
D N N 4 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    UNP 
_struct_ref.db_code                    BMAL1_HUMAN 
_struct_ref.pdbx_db_accession          O00327 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   
;SMEYVSRHAIDGKFVFVDQRATAILAYLPQELLGTSCYEYFHQDDIGHLAECHRQVLQTREKITTNCYKFKIKDGSFITL
RSRWFSFMNPWTKEVEYIVSTNTVVLANVLEGG
;
_struct_ref.pdbx_align_begin           337 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              8RW8 
_struct_ref_seq.pdbx_strand_id                B 
_struct_ref_seq.seq_align_beg                 2 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 114 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             O00327 
_struct_ref_seq.db_align_beg                  337 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  449 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       337 
_struct_ref_seq.pdbx_auth_seq_align_end       449 
# 
_struct_ref_seq_dif.align_id                     1 
_struct_ref_seq_dif.pdbx_pdb_id_code             8RW8 
_struct_ref_seq_dif.mon_id                       GLY 
_struct_ref_seq_dif.pdbx_pdb_strand_id           B 
_struct_ref_seq_dif.seq_num                      1 
_struct_ref_seq_dif.pdbx_pdb_ins_code            ? 
_struct_ref_seq_dif.pdbx_seq_db_name             UNP 
_struct_ref_seq_dif.pdbx_seq_db_accession_code   O00327 
_struct_ref_seq_dif.db_mon_id                    ? 
_struct_ref_seq_dif.pdbx_seq_db_seq_num          ? 
_struct_ref_seq_dif.details                      'expression tag' 
_struct_ref_seq_dif.pdbx_auth_seq_num            336 
_struct_ref_seq_dif.pdbx_ordinal                 1 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
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)' 0    ? 
1 MORE         0    ? 
1 'SSA (A^2)'  5910 ? 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D 
# 
_pdbx_struct_assembly_auth_evidence.id                     1 
_pdbx_struct_assembly_auth_evidence.assembly_id            1 
_pdbx_struct_assembly_auth_evidence.experimental_support   'gel filtration' 
_pdbx_struct_assembly_auth_evidence.details                ? 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
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 AA1 ARG A 21 ? ALA A 27 ? ARG B 356 ALA B 362 1 ? 7  
HELX_P HELX_P2 AA2 LEU A 29 ? LEU A 33 ? LEU B 364 LEU B 368 5 ? 5  
HELX_P HELX_P3 AA3 SER A 37 ? PHE A 42 ? SER B 372 PHE B 377 5 ? 6  
HELX_P HELX_P4 AA4 ASP A 46 ? LEU A 58 ? ASP B 381 LEU B 393 1 ? 13 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_sheet.id 
_struct_sheet.type 
_struct_sheet.number_strands 
_struct_sheet.details 
AA1 ? 5 ? 
AA2 ? 5 ? 
# 
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 
AA1 1 2 ? anti-parallel 
AA1 2 3 ? anti-parallel 
AA1 3 4 ? anti-parallel 
AA1 4 5 ? anti-parallel 
AA2 1 2 ? anti-parallel 
AA2 2 3 ? anti-parallel 
AA2 3 4 ? anti-parallel 
AA2 4 5 ? 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 
AA1 1 PHE A 15 ? VAL A 18  ? PHE B 350 VAL B 353 
AA1 2 GLU A 4  ? HIS A 9   ? GLU B 339 HIS B 344 
AA1 3 VAL A 96 ? VAL A 105 ? VAL B 431 VAL B 440 
AA1 4 PHE A 78 ? MET A 89  ? PHE B 413 MET B 424 
AA1 5 ILE A 64 ? THR A 65  ? ILE B 399 THR B 400 
AA2 1 PHE A 15 ? VAL A 18  ? PHE B 350 VAL B 353 
AA2 2 GLU A 4  ? HIS A 9   ? GLU B 339 HIS B 344 
AA2 3 VAL A 96 ? VAL A 105 ? VAL B 431 VAL B 440 
AA2 4 PHE A 78 ? MET A 89  ? PHE B 413 MET B 424 
AA2 5 TYR A 69 ? LYS A 72  ? TYR B 404 LYS B 407 
# 
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 
AA1 1 2 O VAL A 16  ? O VAL B 351 N ARG A 8   ? N ARG B 343 
AA1 2 3 N SER A 7   ? N SER B 342 O SER A 101 ? O SER B 436 
AA1 3 4 O THR A 104 ? O THR B 439 N ARG A 82  ? N ARG B 417 
AA1 4 5 O TRP A 85  ? O TRP B 420 N ILE A 64  ? N ILE B 399 
AA2 1 2 O VAL A 16  ? O VAL B 351 N ARG A 8   ? N ARG B 343 
AA2 2 3 N SER A 7   ? N SER B 342 O SER A 101 ? O SER B 436 
AA2 3 4 O THR A 104 ? O THR B 439 N ARG A 82  ? N ARG B 417 
AA2 4 5 O LEU A 81  ? O LEU B 416 N TYR A 69  ? N TYR B 404 
# 
_pdbx_entry_details.entry_id                   8RW8 
_pdbx_entry_details.nonpolymer_details         ? 
_pdbx_entry_details.sequence_details           ? 
_pdbx_entry_details.compound_details           ? 
_pdbx_entry_details.source_details             ? 
_pdbx_entry_details.has_ligand_of_interest     Y 
_pdbx_entry_details.has_protein_modification   N 
# 
_pdbx_validate_torsion.id              1 
_pdbx_validate_torsion.PDB_model_num   1 
_pdbx_validate_torsion.auth_comp_id    ALA 
_pdbx_validate_torsion.auth_asym_id    B 
_pdbx_validate_torsion.auth_seq_id     362 
_pdbx_validate_torsion.PDB_ins_code    ? 
_pdbx_validate_torsion.label_alt_id    ? 
_pdbx_validate_torsion.phi             68.88 
_pdbx_validate_torsion.psi             -11.10 
# 
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 B GLY 336 ? A GLY 1   
2  1 Y 1 B SER 337 ? A SER 2   
3  1 Y 1 B LEU 442 ? A LEU 107 
4  1 Y 1 B ALA 443 ? A ALA 108 
5  1 Y 1 B ASN 444 ? A ASN 109 
6  1 Y 1 B VAL 445 ? A VAL 110 
7  1 Y 1 B LEU 446 ? A LEU 111 
8  1 Y 1 B GLU 447 ? A GLU 112 
9  1 Y 1 B GLY 448 ? A GLY 113 
10 1 Y 1 B GLY 449 ? A GLY 114 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_ordinal 
A1H3P C14  C Y N 1   
A1H3P C11  C N N 2   
A1H3P C13  C Y N 3   
A1H3P C01  C N N 4   
A1H3P C02  C N N 5   
A1H3P C03  C Y N 6   
A1H3P C04  C Y N 7   
A1H3P C05  C Y N 8   
A1H3P C06  C Y N 9   
A1H3P C08  C N N 10  
A1H3P C09  C N S 11  
A1H3P C15  C Y N 12  
A1H3P C16  C Y N 13  
A1H3P F10  F N N 14  
A1H3P O07  O N N 15  
A1H3P O12  O N N 16  
A1H3P O17  O Y N 17  
A1H3P H111 H N N 18  
A1H3P H112 H N N 19  
A1H3P H013 H N N 20  
A1H3P H012 H N N 21  
A1H3P H011 H N N 22  
A1H3P H021 H N N 23  
A1H3P H022 H N N 24  
A1H3P H041 H N N 25  
A1H3P H051 H N N 26  
A1H3P H082 H N N 27  
A1H3P H081 H N N 28  
A1H3P H091 H N N 29  
A1H3P H151 H N N 30  
A1H3P H161 H N N 31  
A1H3P H121 H N N 32  
A1H3Q C01  C N N 33  
A1H3Q C02  C N N 34  
A1H3Q C03  C Y N 35  
A1H3Q C04  C Y N 36  
A1H3Q C05  C Y N 37  
A1H3Q C06  C Y N 38  
A1H3Q C08  C N N 39  
A1H3Q C09  C N R 40  
A1H3Q C11  C N N 41  
A1H3Q C13  C Y N 42  
A1H3Q C14  C Y N 43  
A1H3Q C15  C Y N 44  
A1H3Q C16  C Y N 45  
A1H3Q F10  F N N 46  
A1H3Q O07  O N N 47  
A1H3Q O12  O N N 48  
A1H3Q O17  O Y N 49  
A1H3Q H012 H N N 50  
A1H3Q H013 H N N 51  
A1H3Q H011 H N N 52  
A1H3Q H021 H N N 53  
A1H3Q H022 H N N 54  
A1H3Q H041 H N N 55  
A1H3Q H051 H N N 56  
A1H3Q H082 H N N 57  
A1H3Q H081 H N N 58  
A1H3Q H091 H N N 59  
A1H3Q H112 H N N 60  
A1H3Q H111 H N N 61  
A1H3Q H151 H N N 62  
A1H3Q H161 H N N 63  
A1H3Q H121 H N N 64  
ALA   N    N N N 65  
ALA   CA   C N S 66  
ALA   C    C N N 67  
ALA   O    O N N 68  
ALA   CB   C N N 69  
ALA   OXT  O N N 70  
ALA   H    H N N 71  
ALA   H2   H N N 72  
ALA   HA   H N N 73  
ALA   HB1  H N N 74  
ALA   HB2  H N N 75  
ALA   HB3  H N N 76  
ALA   HXT  H N N 77  
ARG   N    N N N 78  
ARG   CA   C N S 79  
ARG   C    C N N 80  
ARG   O    O N N 81  
ARG   CB   C N N 82  
ARG   CG   C N N 83  
ARG   CD   C N N 84  
ARG   NE   N N N 85  
ARG   CZ   C N N 86  
ARG   NH1  N N N 87  
ARG   NH2  N N N 88  
ARG   OXT  O N N 89  
ARG   H    H N N 90  
ARG   H2   H N N 91  
ARG   HA   H N N 92  
ARG   HB2  H N N 93  
ARG   HB3  H N N 94  
ARG   HG2  H N N 95  
ARG   HG3  H N N 96  
ARG   HD2  H N N 97  
ARG   HD3  H N N 98  
ARG   HE   H N N 99  
ARG   HH11 H N N 100 
ARG   HH12 H N N 101 
ARG   HH21 H N N 102 
ARG   HH22 H N N 103 
ARG   HXT  H N N 104 
ASN   N    N N N 105 
ASN   CA   C N S 106 
ASN   C    C N N 107 
ASN   O    O N N 108 
ASN   CB   C N N 109 
ASN   CG   C N N 110 
ASN   OD1  O N N 111 
ASN   ND2  N N N 112 
ASN   OXT  O N N 113 
ASN   H    H N N 114 
ASN   H2   H N N 115 
ASN   HA   H N N 116 
ASN   HB2  H N N 117 
ASN   HB3  H N N 118 
ASN   HD21 H N N 119 
ASN   HD22 H N N 120 
ASN   HXT  H N N 121 
ASP   N    N N N 122 
ASP   CA   C N S 123 
ASP   C    C N N 124 
ASP   O    O N N 125 
ASP   CB   C N N 126 
ASP   CG   C N N 127 
ASP   OD1  O N N 128 
ASP   OD2  O N N 129 
ASP   OXT  O N N 130 
ASP   H    H N N 131 
ASP   H2   H N N 132 
ASP   HA   H N N 133 
ASP   HB2  H N N 134 
ASP   HB3  H N N 135 
ASP   HD2  H N N 136 
ASP   HXT  H N N 137 
CYS   N    N N N 138 
CYS   CA   C N R 139 
CYS   C    C N N 140 
CYS   O    O N N 141 
CYS   CB   C N N 142 
CYS   SG   S N N 143 
CYS   OXT  O N N 144 
CYS   H    H N N 145 
CYS   H2   H N N 146 
CYS   HA   H N N 147 
CYS   HB2  H N N 148 
CYS   HB3  H N N 149 
CYS   HG   H N N 150 
CYS   HXT  H N N 151 
GLN   N    N N N 152 
GLN   CA   C N S 153 
GLN   C    C N N 154 
GLN   O    O N N 155 
GLN   CB   C N N 156 
GLN   CG   C N N 157 
GLN   CD   C N N 158 
GLN   OE1  O N N 159 
GLN   NE2  N N N 160 
GLN   OXT  O N N 161 
GLN   H    H N N 162 
GLN   H2   H N N 163 
GLN   HA   H N N 164 
GLN   HB2  H N N 165 
GLN   HB3  H N N 166 
GLN   HG2  H N N 167 
GLN   HG3  H N N 168 
GLN   HE21 H N N 169 
GLN   HE22 H N N 170 
GLN   HXT  H N N 171 
GLU   N    N N N 172 
GLU   CA   C N S 173 
GLU   C    C N N 174 
GLU   O    O N N 175 
GLU   CB   C N N 176 
GLU   CG   C N N 177 
GLU   CD   C N N 178 
GLU   OE1  O N N 179 
GLU   OE2  O N N 180 
GLU   OXT  O N N 181 
GLU   H    H N N 182 
GLU   H2   H N N 183 
GLU   HA   H N N 184 
GLU   HB2  H N N 185 
GLU   HB3  H N N 186 
GLU   HG2  H N N 187 
GLU   HG3  H N N 188 
GLU   HE2  H N N 189 
GLU   HXT  H N N 190 
GLY   N    N N N 191 
GLY   CA   C N N 192 
GLY   C    C N N 193 
GLY   O    O N N 194 
GLY   OXT  O N N 195 
GLY   H    H N N 196 
GLY   H2   H N N 197 
GLY   HA2  H N N 198 
GLY   HA3  H N N 199 
GLY   HXT  H N N 200 
HIS   N    N N N 201 
HIS   CA   C N S 202 
HIS   C    C N N 203 
HIS   O    O N N 204 
HIS   CB   C N N 205 
HIS   CG   C Y N 206 
HIS   ND1  N Y N 207 
HIS   CD2  C Y N 208 
HIS   CE1  C Y N 209 
HIS   NE2  N Y N 210 
HIS   OXT  O N N 211 
HIS   H    H N N 212 
HIS   H2   H N N 213 
HIS   HA   H N N 214 
HIS   HB2  H N N 215 
HIS   HB3  H N N 216 
HIS   HD1  H N N 217 
HIS   HD2  H N N 218 
HIS   HE1  H N N 219 
HIS   HE2  H N N 220 
HIS   HXT  H N N 221 
HOH   O    O N N 222 
HOH   H1   H N N 223 
HOH   H2   H N N 224 
ILE   N    N N N 225 
ILE   CA   C N S 226 
ILE   C    C N N 227 
ILE   O    O N N 228 
ILE   CB   C N S 229 
ILE   CG1  C N N 230 
ILE   CG2  C N N 231 
ILE   CD1  C N N 232 
ILE   OXT  O N N 233 
ILE   H    H N N 234 
ILE   H2   H N N 235 
ILE   HA   H N N 236 
ILE   HB   H N N 237 
ILE   HG12 H N N 238 
ILE   HG13 H N N 239 
ILE   HG21 H N N 240 
ILE   HG22 H N N 241 
ILE   HG23 H N N 242 
ILE   HD11 H N N 243 
ILE   HD12 H N N 244 
ILE   HD13 H N N 245 
ILE   HXT  H N N 246 
LEU   N    N N N 247 
LEU   CA   C N S 248 
LEU   C    C N N 249 
LEU   O    O N N 250 
LEU   CB   C N N 251 
LEU   CG   C N N 252 
LEU   CD1  C N N 253 
LEU   CD2  C N N 254 
LEU   OXT  O N N 255 
LEU   H    H N N 256 
LEU   H2   H N N 257 
LEU   HA   H N N 258 
LEU   HB2  H N N 259 
LEU   HB3  H N N 260 
LEU   HG   H N N 261 
LEU   HD11 H N N 262 
LEU   HD12 H N N 263 
LEU   HD13 H N N 264 
LEU   HD21 H N N 265 
LEU   HD22 H N N 266 
LEU   HD23 H N N 267 
LEU   HXT  H N N 268 
LYS   N    N N N 269 
LYS   CA   C N S 270 
LYS   C    C N N 271 
LYS   O    O N N 272 
LYS   CB   C N N 273 
LYS   CG   C N N 274 
LYS   CD   C N N 275 
LYS   CE   C N N 276 
LYS   NZ   N N N 277 
LYS   OXT  O N N 278 
LYS   H    H N N 279 
LYS   H2   H N N 280 
LYS   HA   H N N 281 
LYS   HB2  H N N 282 
LYS   HB3  H N N 283 
LYS   HG2  H N N 284 
LYS   HG3  H N N 285 
LYS   HD2  H N N 286 
LYS   HD3  H N N 287 
LYS   HE2  H N N 288 
LYS   HE3  H N N 289 
LYS   HZ1  H N N 290 
LYS   HZ2  H N N 291 
LYS   HZ3  H N N 292 
LYS   HXT  H N N 293 
MET   N    N N N 294 
MET   CA   C N S 295 
MET   C    C N N 296 
MET   O    O N N 297 
MET   CB   C N N 298 
MET   CG   C N N 299 
MET   SD   S N N 300 
MET   CE   C N N 301 
MET   OXT  O N N 302 
MET   H    H N N 303 
MET   H2   H N N 304 
MET   HA   H N N 305 
MET   HB2  H N N 306 
MET   HB3  H N N 307 
MET   HG2  H N N 308 
MET   HG3  H N N 309 
MET   HE1  H N N 310 
MET   HE2  H N N 311 
MET   HE3  H N N 312 
MET   HXT  H N N 313 
PHE   N    N N N 314 
PHE   CA   C N S 315 
PHE   C    C N N 316 
PHE   O    O N N 317 
PHE   CB   C N N 318 
PHE   CG   C Y N 319 
PHE   CD1  C Y N 320 
PHE   CD2  C Y N 321 
PHE   CE1  C Y N 322 
PHE   CE2  C Y N 323 
PHE   CZ   C Y N 324 
PHE   OXT  O N N 325 
PHE   H    H N N 326 
PHE   H2   H N N 327 
PHE   HA   H N N 328 
PHE   HB2  H N N 329 
PHE   HB3  H N N 330 
PHE   HD1  H N N 331 
PHE   HD2  H N N 332 
PHE   HE1  H N N 333 
PHE   HE2  H N N 334 
PHE   HZ   H N N 335 
PHE   HXT  H N N 336 
PRO   N    N N N 337 
PRO   CA   C N S 338 
PRO   C    C N N 339 
PRO   O    O N N 340 
PRO   CB   C N N 341 
PRO   CG   C N N 342 
PRO   CD   C N N 343 
PRO   OXT  O N N 344 
PRO   H    H N N 345 
PRO   HA   H N N 346 
PRO   HB2  H N N 347 
PRO   HB3  H N N 348 
PRO   HG2  H N N 349 
PRO   HG3  H N N 350 
PRO   HD2  H N N 351 
PRO   HD3  H N N 352 
PRO   HXT  H N N 353 
SER   N    N N N 354 
SER   CA   C N S 355 
SER   C    C N N 356 
SER   O    O N N 357 
SER   CB   C N N 358 
SER   OG   O N N 359 
SER   OXT  O N N 360 
SER   H    H N N 361 
SER   H2   H N N 362 
SER   HA   H N N 363 
SER   HB2  H N N 364 
SER   HB3  H N N 365 
SER   HG   H N N 366 
SER   HXT  H N N 367 
THR   N    N N N 368 
THR   CA   C N S 369 
THR   C    C N N 370 
THR   O    O N N 371 
THR   CB   C N R 372 
THR   OG1  O N N 373 
THR   CG2  C N N 374 
THR   OXT  O N N 375 
THR   H    H N N 376 
THR   H2   H N N 377 
THR   HA   H N N 378 
THR   HB   H N N 379 
THR   HG1  H N N 380 
THR   HG21 H N N 381 
THR   HG22 H N N 382 
THR   HG23 H N N 383 
THR   HXT  H N N 384 
TRP   N    N N N 385 
TRP   CA   C N S 386 
TRP   C    C N N 387 
TRP   O    O N N 388 
TRP   CB   C N N 389 
TRP   CG   C Y N 390 
TRP   CD1  C Y N 391 
TRP   CD2  C Y N 392 
TRP   NE1  N Y N 393 
TRP   CE2  C Y N 394 
TRP   CE3  C Y N 395 
TRP   CZ2  C Y N 396 
TRP   CZ3  C Y N 397 
TRP   CH2  C Y N 398 
TRP   OXT  O N N 399 
TRP   H    H N N 400 
TRP   H2   H N N 401 
TRP   HA   H N N 402 
TRP   HB2  H N N 403 
TRP   HB3  H N N 404 
TRP   HD1  H N N 405 
TRP   HE1  H N N 406 
TRP   HE3  H N N 407 
TRP   HZ2  H N N 408 
TRP   HZ3  H N N 409 
TRP   HH2  H N N 410 
TRP   HXT  H N N 411 
TYR   N    N N N 412 
TYR   CA   C N S 413 
TYR   C    C N N 414 
TYR   O    O N N 415 
TYR   CB   C N N 416 
TYR   CG   C Y N 417 
TYR   CD1  C Y N 418 
TYR   CD2  C Y N 419 
TYR   CE1  C Y N 420 
TYR   CE2  C Y N 421 
TYR   CZ   C Y N 422 
TYR   OH   O N N 423 
TYR   OXT  O N N 424 
TYR   H    H N N 425 
TYR   H2   H N N 426 
TYR   HA   H N N 427 
TYR   HB2  H N N 428 
TYR   HB3  H N N 429 
TYR   HD1  H N N 430 
TYR   HD2  H N N 431 
TYR   HE1  H N N 432 
TYR   HE2  H N N 433 
TYR   HH   H N N 434 
TYR   HXT  H N N 435 
VAL   N    N N N 436 
VAL   CA   C N S 437 
VAL   C    C N N 438 
VAL   O    O N N 439 
VAL   CB   C N N 440 
VAL   CG1  C N N 441 
VAL   CG2  C N N 442 
VAL   OXT  O N N 443 
VAL   H    H N N 444 
VAL   H2   H N N 445 
VAL   HA   H N N 446 
VAL   HB   H N N 447 
VAL   HG11 H N N 448 
VAL   HG12 H N N 449 
VAL   HG13 H N N 450 
VAL   HG21 H N N 451 
VAL   HG22 H N N 452 
VAL   HG23 H N N 453 
VAL   HXT  H N N 454 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1H3P C01 C02  sing N N 1   
A1H3P C02 C03  sing N N 2   
A1H3P C03 C14  doub Y N 3   
A1H3P C03 C04  sing Y N 4   
A1H3P C15 C14  sing Y N 5   
A1H3P C15 C16  doub Y N 6   
A1H3P C14 C13  sing Y N 7   
A1H3P C04 C05  doub Y N 8   
A1H3P C16 O17  sing Y N 9   
A1H3P C13 O17  sing Y N 10  
A1H3P C13 C06  doub Y N 11  
A1H3P C05 C06  sing Y N 12  
A1H3P C06 O07  sing N N 13  
A1H3P O07 C08  sing N N 14  
A1H3P C08 C09  sing N N 15  
A1H3P F10 C09  sing N N 16  
A1H3P C09 C11  sing N N 17  
A1H3P C11 O12  sing N N 18  
A1H3P C11 H111 sing N N 19  
A1H3P C11 H112 sing N N 20  
A1H3P C01 H013 sing N N 21  
A1H3P C01 H012 sing N N 22  
A1H3P C01 H011 sing N N 23  
A1H3P C02 H021 sing N N 24  
A1H3P C02 H022 sing N N 25  
A1H3P C04 H041 sing N N 26  
A1H3P C05 H051 sing N N 27  
A1H3P C08 H082 sing N N 28  
A1H3P C08 H081 sing N N 29  
A1H3P C09 H091 sing N N 30  
A1H3P C15 H151 sing N N 31  
A1H3P C16 H161 sing N N 32  
A1H3P O12 H121 sing N N 33  
A1H3Q C01 C02  sing N N 34  
A1H3Q C02 C03  sing N N 35  
A1H3Q C03 C14  doub Y N 36  
A1H3Q C03 C04  sing Y N 37  
A1H3Q C15 C14  sing Y N 38  
A1H3Q C15 C16  doub Y N 39  
A1H3Q C14 C13  sing Y N 40  
A1H3Q C04 C05  doub Y N 41  
A1H3Q C16 O17  sing Y N 42  
A1H3Q C13 O17  sing Y N 43  
A1H3Q C13 C06  doub Y N 44  
A1H3Q C05 C06  sing Y N 45  
A1H3Q C06 O07  sing N N 46  
A1H3Q O07 C08  sing N N 47  
A1H3Q C08 C09  sing N N 48  
A1H3Q C09 F10  sing N N 49  
A1H3Q C09 C11  sing N N 50  
A1H3Q C11 O12  sing N N 51  
A1H3Q C01 H012 sing N N 52  
A1H3Q C01 H013 sing N N 53  
A1H3Q C01 H011 sing N N 54  
A1H3Q C02 H021 sing N N 55  
A1H3Q C02 H022 sing N N 56  
A1H3Q C04 H041 sing N N 57  
A1H3Q C05 H051 sing N N 58  
A1H3Q C08 H082 sing N N 59  
A1H3Q C08 H081 sing N N 60  
A1H3Q C09 H091 sing N N 61  
A1H3Q C11 H112 sing N N 62  
A1H3Q C11 H111 sing N N 63  
A1H3Q C15 H151 sing N N 64  
A1H3Q C16 H161 sing N N 65  
A1H3Q O12 H121 sing N N 66  
ALA   N   CA   sing N N 67  
ALA   N   H    sing N N 68  
ALA   N   H2   sing N N 69  
ALA   CA  C    sing N N 70  
ALA   CA  CB   sing N N 71  
ALA   CA  HA   sing N N 72  
ALA   C   O    doub N N 73  
ALA   C   OXT  sing N N 74  
ALA   CB  HB1  sing N N 75  
ALA   CB  HB2  sing N N 76  
ALA   CB  HB3  sing N N 77  
ALA   OXT HXT  sing N N 78  
ARG   N   CA   sing N N 79  
ARG   N   H    sing N N 80  
ARG   N   H2   sing N N 81  
ARG   CA  C    sing N N 82  
ARG   CA  CB   sing N N 83  
ARG   CA  HA   sing N N 84  
ARG   C   O    doub N N 85  
ARG   C   OXT  sing N N 86  
ARG   CB  CG   sing N N 87  
ARG   CB  HB2  sing N N 88  
ARG   CB  HB3  sing N N 89  
ARG   CG  CD   sing N N 90  
ARG   CG  HG2  sing N N 91  
ARG   CG  HG3  sing N N 92  
ARG   CD  NE   sing N N 93  
ARG   CD  HD2  sing N N 94  
ARG   CD  HD3  sing N N 95  
ARG   NE  CZ   sing N N 96  
ARG   NE  HE   sing N N 97  
ARG   CZ  NH1  sing N N 98  
ARG   CZ  NH2  doub N N 99  
ARG   NH1 HH11 sing N N 100 
ARG   NH1 HH12 sing N N 101 
ARG   NH2 HH21 sing N N 102 
ARG   NH2 HH22 sing N N 103 
ARG   OXT HXT  sing N N 104 
ASN   N   CA   sing N N 105 
ASN   N   H    sing N N 106 
ASN   N   H2   sing N N 107 
ASN   CA  C    sing N N 108 
ASN   CA  CB   sing N N 109 
ASN   CA  HA   sing N N 110 
ASN   C   O    doub N N 111 
ASN   C   OXT  sing N N 112 
ASN   CB  CG   sing N N 113 
ASN   CB  HB2  sing N N 114 
ASN   CB  HB3  sing N N 115 
ASN   CG  OD1  doub N N 116 
ASN   CG  ND2  sing N N 117 
ASN   ND2 HD21 sing N N 118 
ASN   ND2 HD22 sing N N 119 
ASN   OXT HXT  sing N N 120 
ASP   N   CA   sing N N 121 
ASP   N   H    sing N N 122 
ASP   N   H2   sing N N 123 
ASP   CA  C    sing N N 124 
ASP   CA  CB   sing N N 125 
ASP   CA  HA   sing N N 126 
ASP   C   O    doub N N 127 
ASP   C   OXT  sing N N 128 
ASP   CB  CG   sing N N 129 
ASP   CB  HB2  sing N N 130 
ASP   CB  HB3  sing N N 131 
ASP   CG  OD1  doub N N 132 
ASP   CG  OD2  sing N N 133 
ASP   OD2 HD2  sing N N 134 
ASP   OXT HXT  sing N N 135 
CYS   N   CA   sing N N 136 
CYS   N   H    sing N N 137 
CYS   N   H2   sing N N 138 
CYS   CA  C    sing N N 139 
CYS   CA  CB   sing N N 140 
CYS   CA  HA   sing N N 141 
CYS   C   O    doub N N 142 
CYS   C   OXT  sing N N 143 
CYS   CB  SG   sing N N 144 
CYS   CB  HB2  sing N N 145 
CYS   CB  HB3  sing N N 146 
CYS   SG  HG   sing N N 147 
CYS   OXT HXT  sing N N 148 
GLN   N   CA   sing N N 149 
GLN   N   H    sing N N 150 
GLN   N   H2   sing N N 151 
GLN   CA  C    sing N N 152 
GLN   CA  CB   sing N N 153 
GLN   CA  HA   sing N N 154 
GLN   C   O    doub N N 155 
GLN   C   OXT  sing N N 156 
GLN   CB  CG   sing N N 157 
GLN   CB  HB2  sing N N 158 
GLN   CB  HB3  sing N N 159 
GLN   CG  CD   sing N N 160 
GLN   CG  HG2  sing N N 161 
GLN   CG  HG3  sing N N 162 
GLN   CD  OE1  doub N N 163 
GLN   CD  NE2  sing N N 164 
GLN   NE2 HE21 sing N N 165 
GLN   NE2 HE22 sing N N 166 
GLN   OXT HXT  sing N N 167 
GLU   N   CA   sing N N 168 
GLU   N   H    sing N N 169 
GLU   N   H2   sing N N 170 
GLU   CA  C    sing N N 171 
GLU   CA  CB   sing N N 172 
GLU   CA  HA   sing N N 173 
GLU   C   O    doub N N 174 
GLU   C   OXT  sing N N 175 
GLU   CB  CG   sing N N 176 
GLU   CB  HB2  sing N N 177 
GLU   CB  HB3  sing N N 178 
GLU   CG  CD   sing N N 179 
GLU   CG  HG2  sing N N 180 
GLU   CG  HG3  sing N N 181 
GLU   CD  OE1  doub N N 182 
GLU   CD  OE2  sing N N 183 
GLU   OE2 HE2  sing N N 184 
GLU   OXT HXT  sing N N 185 
GLY   N   CA   sing N N 186 
GLY   N   H    sing N N 187 
GLY   N   H2   sing N N 188 
GLY   CA  C    sing N N 189 
GLY   CA  HA2  sing N N 190 
GLY   CA  HA3  sing N N 191 
GLY   C   O    doub N N 192 
GLY   C   OXT  sing N N 193 
GLY   OXT HXT  sing N N 194 
HIS   N   CA   sing N N 195 
HIS   N   H    sing N N 196 
HIS   N   H2   sing N N 197 
HIS   CA  C    sing N N 198 
HIS   CA  CB   sing N N 199 
HIS   CA  HA   sing N N 200 
HIS   C   O    doub N N 201 
HIS   C   OXT  sing N N 202 
HIS   CB  CG   sing N N 203 
HIS   CB  HB2  sing N N 204 
HIS   CB  HB3  sing N N 205 
HIS   CG  ND1  sing Y N 206 
HIS   CG  CD2  doub Y N 207 
HIS   ND1 CE1  doub Y N 208 
HIS   ND1 HD1  sing N N 209 
HIS   CD2 NE2  sing Y N 210 
HIS   CD2 HD2  sing N N 211 
HIS   CE1 NE2  sing Y N 212 
HIS   CE1 HE1  sing N N 213 
HIS   NE2 HE2  sing N N 214 
HIS   OXT HXT  sing N N 215 
HOH   O   H1   sing N N 216 
HOH   O   H2   sing N N 217 
ILE   N   CA   sing N N 218 
ILE   N   H    sing N N 219 
ILE   N   H2   sing N N 220 
ILE   CA  C    sing N N 221 
ILE   CA  CB   sing N N 222 
ILE   CA  HA   sing N N 223 
ILE   C   O    doub N N 224 
ILE   C   OXT  sing N N 225 
ILE   CB  CG1  sing N N 226 
ILE   CB  CG2  sing N N 227 
ILE   CB  HB   sing N N 228 
ILE   CG1 CD1  sing N N 229 
ILE   CG1 HG12 sing N N 230 
ILE   CG1 HG13 sing N N 231 
ILE   CG2 HG21 sing N N 232 
ILE   CG2 HG22 sing N N 233 
ILE   CG2 HG23 sing N N 234 
ILE   CD1 HD11 sing N N 235 
ILE   CD1 HD12 sing N N 236 
ILE   CD1 HD13 sing N N 237 
ILE   OXT HXT  sing N N 238 
LEU   N   CA   sing N N 239 
LEU   N   H    sing N N 240 
LEU   N   H2   sing N N 241 
LEU   CA  C    sing N N 242 
LEU   CA  CB   sing N N 243 
LEU   CA  HA   sing N N 244 
LEU   C   O    doub N N 245 
LEU   C   OXT  sing N N 246 
LEU   CB  CG   sing N N 247 
LEU   CB  HB2  sing N N 248 
LEU   CB  HB3  sing N N 249 
LEU   CG  CD1  sing N N 250 
LEU   CG  CD2  sing N N 251 
LEU   CG  HG   sing N N 252 
LEU   CD1 HD11 sing N N 253 
LEU   CD1 HD12 sing N N 254 
LEU   CD1 HD13 sing N N 255 
LEU   CD2 HD21 sing N N 256 
LEU   CD2 HD22 sing N N 257 
LEU   CD2 HD23 sing N N 258 
LEU   OXT HXT  sing N N 259 
LYS   N   CA   sing N N 260 
LYS   N   H    sing N N 261 
LYS   N   H2   sing N N 262 
LYS   CA  C    sing N N 263 
LYS   CA  CB   sing N N 264 
LYS   CA  HA   sing N N 265 
LYS   C   O    doub N N 266 
LYS   C   OXT  sing N N 267 
LYS   CB  CG   sing N N 268 
LYS   CB  HB2  sing N N 269 
LYS   CB  HB3  sing N N 270 
LYS   CG  CD   sing N N 271 
LYS   CG  HG2  sing N N 272 
LYS   CG  HG3  sing N N 273 
LYS   CD  CE   sing N N 274 
LYS   CD  HD2  sing N N 275 
LYS   CD  HD3  sing N N 276 
LYS   CE  NZ   sing N N 277 
LYS   CE  HE2  sing N N 278 
LYS   CE  HE3  sing N N 279 
LYS   NZ  HZ1  sing N N 280 
LYS   NZ  HZ2  sing N N 281 
LYS   NZ  HZ3  sing N N 282 
LYS   OXT HXT  sing N N 283 
MET   N   CA   sing N N 284 
MET   N   H    sing N N 285 
MET   N   H2   sing N N 286 
MET   CA  C    sing N N 287 
MET   CA  CB   sing N N 288 
MET   CA  HA   sing N N 289 
MET   C   O    doub N N 290 
MET   C   OXT  sing N N 291 
MET   CB  CG   sing N N 292 
MET   CB  HB2  sing N N 293 
MET   CB  HB3  sing N N 294 
MET   CG  SD   sing N N 295 
MET   CG  HG2  sing N N 296 
MET   CG  HG3  sing N N 297 
MET   SD  CE   sing N N 298 
MET   CE  HE1  sing N N 299 
MET   CE  HE2  sing N N 300 
MET   CE  HE3  sing N N 301 
MET   OXT HXT  sing N N 302 
PHE   N   CA   sing N N 303 
PHE   N   H    sing N N 304 
PHE   N   H2   sing N N 305 
PHE   CA  C    sing N N 306 
PHE   CA  CB   sing N N 307 
PHE   CA  HA   sing N N 308 
PHE   C   O    doub N N 309 
PHE   C   OXT  sing N N 310 
PHE   CB  CG   sing N N 311 
PHE   CB  HB2  sing N N 312 
PHE   CB  HB3  sing N N 313 
PHE   CG  CD1  doub Y N 314 
PHE   CG  CD2  sing Y N 315 
PHE   CD1 CE1  sing Y N 316 
PHE   CD1 HD1  sing N N 317 
PHE   CD2 CE2  doub Y N 318 
PHE   CD2 HD2  sing N N 319 
PHE   CE1 CZ   doub Y N 320 
PHE   CE1 HE1  sing N N 321 
PHE   CE2 CZ   sing Y N 322 
PHE   CE2 HE2  sing N N 323 
PHE   CZ  HZ   sing N N 324 
PHE   OXT HXT  sing N N 325 
PRO   N   CA   sing N N 326 
PRO   N   CD   sing N N 327 
PRO   N   H    sing N N 328 
PRO   CA  C    sing N N 329 
PRO   CA  CB   sing N N 330 
PRO   CA  HA   sing N N 331 
PRO   C   O    doub N N 332 
PRO   C   OXT  sing N N 333 
PRO   CB  CG   sing N N 334 
PRO   CB  HB2  sing N N 335 
PRO   CB  HB3  sing N N 336 
PRO   CG  CD   sing N N 337 
PRO   CG  HG2  sing N N 338 
PRO   CG  HG3  sing N N 339 
PRO   CD  HD2  sing N N 340 
PRO   CD  HD3  sing N N 341 
PRO   OXT HXT  sing N N 342 
SER   N   CA   sing N N 343 
SER   N   H    sing N N 344 
SER   N   H2   sing N N 345 
SER   CA  C    sing N N 346 
SER   CA  CB   sing N N 347 
SER   CA  HA   sing N N 348 
SER   C   O    doub N N 349 
SER   C   OXT  sing N N 350 
SER   CB  OG   sing N N 351 
SER   CB  HB2  sing N N 352 
SER   CB  HB3  sing N N 353 
SER   OG  HG   sing N N 354 
SER   OXT HXT  sing N N 355 
THR   N   CA   sing N N 356 
THR   N   H    sing N N 357 
THR   N   H2   sing N N 358 
THR   CA  C    sing N N 359 
THR   CA  CB   sing N N 360 
THR   CA  HA   sing N N 361 
THR   C   O    doub N N 362 
THR   C   OXT  sing N N 363 
THR   CB  OG1  sing N N 364 
THR   CB  CG2  sing N N 365 
THR   CB  HB   sing N N 366 
THR   OG1 HG1  sing N N 367 
THR   CG2 HG21 sing N N 368 
THR   CG2 HG22 sing N N 369 
THR   CG2 HG23 sing N N 370 
THR   OXT HXT  sing N N 371 
TRP   N   CA   sing N N 372 
TRP   N   H    sing N N 373 
TRP   N   H2   sing N N 374 
TRP   CA  C    sing N N 375 
TRP   CA  CB   sing N N 376 
TRP   CA  HA   sing N N 377 
TRP   C   O    doub N N 378 
TRP   C   OXT  sing N N 379 
TRP   CB  CG   sing N N 380 
TRP   CB  HB2  sing N N 381 
TRP   CB  HB3  sing N N 382 
TRP   CG  CD1  doub Y N 383 
TRP   CG  CD2  sing Y N 384 
TRP   CD1 NE1  sing Y N 385 
TRP   CD1 HD1  sing N N 386 
TRP   CD2 CE2  doub Y N 387 
TRP   CD2 CE3  sing Y N 388 
TRP   NE1 CE2  sing Y N 389 
TRP   NE1 HE1  sing N N 390 
TRP   CE2 CZ2  sing Y N 391 
TRP   CE3 CZ3  doub Y N 392 
TRP   CE3 HE3  sing N N 393 
TRP   CZ2 CH2  doub Y N 394 
TRP   CZ2 HZ2  sing N N 395 
TRP   CZ3 CH2  sing Y N 396 
TRP   CZ3 HZ3  sing N N 397 
TRP   CH2 HH2  sing N N 398 
TRP   OXT HXT  sing N N 399 
TYR   N   CA   sing N N 400 
TYR   N   H    sing N N 401 
TYR   N   H2   sing N N 402 
TYR   CA  C    sing N N 403 
TYR   CA  CB   sing N N 404 
TYR   CA  HA   sing N N 405 
TYR   C   O    doub N N 406 
TYR   C   OXT  sing N N 407 
TYR   CB  CG   sing N N 408 
TYR   CB  HB2  sing N N 409 
TYR   CB  HB3  sing N N 410 
TYR   CG  CD1  doub Y N 411 
TYR   CG  CD2  sing Y N 412 
TYR   CD1 CE1  sing Y N 413 
TYR   CD1 HD1  sing N N 414 
TYR   CD2 CE2  doub Y N 415 
TYR   CD2 HD2  sing N N 416 
TYR   CE1 CZ   doub Y N 417 
TYR   CE1 HE1  sing N N 418 
TYR   CE2 CZ   sing Y N 419 
TYR   CE2 HE2  sing N N 420 
TYR   CZ  OH   sing N N 421 
TYR   OH  HH   sing N N 422 
TYR   OXT HXT  sing N N 423 
VAL   N   CA   sing N N 424 
VAL   N   H    sing N N 425 
VAL   N   H2   sing N N 426 
VAL   CA  C    sing N N 427 
VAL   CA  CB   sing N N 428 
VAL   CA  HA   sing N N 429 
VAL   C   O    doub N N 430 
VAL   C   OXT  sing N N 431 
VAL   CB  CG1  sing N N 432 
VAL   CB  CG2  sing N N 433 
VAL   CB  HB   sing N N 434 
VAL   CG1 HG11 sing N N 435 
VAL   CG1 HG12 sing N N 436 
VAL   CG1 HG13 sing N N 437 
VAL   CG2 HG21 sing N N 438 
VAL   CG2 HG22 sing N N 439 
VAL   CG2 HG23 sing N N 440 
VAL   OXT HXT  sing N N 441 
# 
_pdbx_audit_support.funding_organization   'Wellcome Trust' 
_pdbx_audit_support.country                'United Kingdom' 
_pdbx_audit_support.grant_number           210664/Z/18/Z 
_pdbx_audit_support.ordinal                1 
# 
_pdbx_initial_refinement_model.id               1 
_pdbx_initial_refinement_model.entity_id_list   ? 
_pdbx_initial_refinement_model.type             'experimental model' 
_pdbx_initial_refinement_model.source_name      PDB 
_pdbx_initial_refinement_model.accession_code   4f3l 
_pdbx_initial_refinement_model.details          ? 
# 
_atom_sites.entry_id                    8RW8 
_atom_sites.Cartn_transf_matrix[1][1]   ? 
_atom_sites.Cartn_transf_matrix[1][2]   ? 
_atom_sites.Cartn_transf_matrix[1][3]   ? 
_atom_sites.Cartn_transf_matrix[2][1]   ? 
_atom_sites.Cartn_transf_matrix[2][2]   ? 
_atom_sites.Cartn_transf_matrix[2][3]   ? 
_atom_sites.Cartn_transf_matrix[3][1]   ? 
_atom_sites.Cartn_transf_matrix[3][2]   ? 
_atom_sites.Cartn_transf_matrix[3][3]   ? 
_atom_sites.Cartn_transf_vector[1]      ? 
_atom_sites.Cartn_transf_vector[2]      ? 
_atom_sites.Cartn_transf_vector[3]      ? 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.032712 
_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]   0.025107 
_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]   0.013635 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
_atom_sites.solution_primary            ? 
_atom_sites.solution_secondary          ? 
_atom_sites.solution_hydrogens          ? 
_atom_sites.special_details             ? 
# 
loop_
_atom_type.symbol 
C 
F 
H 
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    . MET   A 1 3   ? 12.701 -10.955 -2.571  1.00 48.32 ? 338 MET   B N    1 
ATOM   2   C CA   . MET   A 1 3   ? 13.573 -9.914  -3.095  1.00 36.92 ? 338 MET   B CA   1 
ATOM   3   C C    . MET   A 1 3   ? 13.146 -9.478  -4.507  1.00 33.75 ? 338 MET   B C    1 
ATOM   4   O O    . MET   A 1 3   ? 13.156 -8.282  -4.804  1.00 34.95 ? 338 MET   B O    1 
ATOM   5   C CB   . MET   A 1 3   ? 15.041 -10.376 -3.095  1.00 37.71 ? 338 MET   B CB   1 
ATOM   6   C CG   . MET   A 1 3   ? 16.007 -9.353  -2.501  1.00 54.31 ? 338 MET   B CG   1 
ATOM   7   S SD   . MET   A 1 3   ? 17.716 -9.925  -2.271  1.00 88.44 ? 338 MET   B SD   1 
ATOM   8   C CE   . MET   A 1 3   ? 17.640 -10.959 -0.785  1.00 35.99 ? 338 MET   B CE   1 
ATOM   9   N N    . GLU   A 1 4   ? 12.760 -10.407 -5.383  1.00 34.72 ? 339 GLU   B N    1 
ATOM   10  C CA   . GLU   A 1 4   ? 12.481 -9.965  -6.744  1.00 31.53 ? 339 GLU   B CA   1 
ATOM   11  C C    . GLU   A 1 4   ? 11.588 -10.960 -7.483  1.00 31.95 ? 339 GLU   B C    1 
ATOM   12  O O    . GLU   A 1 4   ? 11.474 -12.122 -7.105  1.00 31.06 ? 339 GLU   B O    1 
ATOM   13  C CB   . GLU   A 1 4   ? 13.790 -9.726  -7.512  1.00 30.71 ? 339 GLU   B CB   1 
ATOM   14  C CG   . GLU   A 1 4   ? 14.649 -10.946 -7.688  1.00 33.51 ? 339 GLU   B CG   1 
ATOM   15  C CD   . GLU   A 1 4   ? 15.955 -10.640 -8.422  1.00 41.45 ? 339 GLU   B CD   1 
ATOM   16  O OE1  . GLU   A 1 4   ? 16.338 -9.449  -8.539  1.00 35.53 ? 339 GLU   B OE1  1 
ATOM   17  O OE2  . GLU   A 1 4   ? 16.591 -11.601 -8.889  1.00 37.40 ? 339 GLU   B OE2  1 
ATOM   18  N N    . TYR   A 1 5   ? 10.954 -10.481 -8.553  1.00 26.34 ? 340 TYR   B N    1 
ATOM   19  C CA   . TYR   A 1 5   ? 10.124 -11.343 -9.384  1.00 28.66 ? 340 TYR   B CA   1 
ATOM   20  C C    . TYR   A 1 5   ? 10.241 -10.881 -10.829 1.00 27.57 ? 340 TYR   B C    1 
ATOM   21  O O    . TYR   A 1 5   ? 10.662 -9.756  -11.096 1.00 26.20 ? 340 TYR   B O    1 
ATOM   22  C CB   . TYR   A 1 5   ? 8.664  -11.345 -8.902  1.00 26.45 ? 340 TYR   B CB   1 
ATOM   23  C CG   . TYR   A 1 5   ? 7.776  -10.258 -9.463  1.00 31.09 ? 340 TYR   B CG   1 
ATOM   24  C CD1  . TYR   A 1 5   ? 7.031  -10.473 -10.628 1.00 30.70 ? 340 TYR   B CD1  1 
ATOM   25  C CD2  . TYR   A 1 5   ? 7.661  -9.026  -8.828  1.00 32.74 ? 340 TYR   B CD2  1 
ATOM   26  C CE1  . TYR   A 1 5   ? 6.198  -9.487  -11.137 1.00 35.10 ? 340 TYR   B CE1  1 
ATOM   27  C CE2  . TYR   A 1 5   ? 6.832  -8.033  -9.333  1.00 34.24 ? 340 TYR   B CE2  1 
ATOM   28  C CZ   . TYR   A 1 5   ? 6.101  -8.273  -10.490 1.00 33.20 ? 340 TYR   B CZ   1 
ATOM   29  O OH   . TYR   A 1 5   ? 5.257  -7.289  -11.012 1.00 41.72 ? 340 TYR   B OH   1 
ATOM   30  N N    . VAL   A 1 6   ? 9.881  -11.760 -11.761 1.00 25.82 ? 341 VAL   B N    1 
ATOM   31  C CA   . VAL   A 1 6   ? 10.020 -11.485 -13.189 1.00 28.45 ? 341 VAL   B CA   1 
ATOM   32  C C    . VAL   A 1 6   ? 8.639  -11.370 -13.820 1.00 26.82 ? 341 VAL   B C    1 
ATOM   33  O O    . VAL   A 1 6   ? 7.742  -12.181 -13.546 1.00 29.83 ? 341 VAL   B O    1 
ATOM   34  C CB   . VAL   A 1 6   ? 10.839 -12.560 -13.927 1.00 27.93 ? 341 VAL   B CB   1 
ATOM   35  C CG1  . VAL   A 1 6   ? 10.619 -12.415 -15.426 1.00 27.55 ? 341 VAL   B CG1  1 
ATOM   36  C CG2  . VAL   A 1 6   ? 12.333 -12.449 -13.585 1.00 31.84 ? 341 VAL   B CG2  1 
ATOM   37  N N    . SER   A 1 7   ? 8.470  -10.354 -14.661 1.00 24.91 ? 342 SER   B N    1 
ATOM   38  C CA   . SER   A 1 7   ? 7.279  -10.202 -15.470 1.00 25.44 ? 342 SER   B CA   1 
ATOM   39  C C    . SER   A 1 7   ? 7.717  -9.971  -16.907 1.00 22.14 ? 342 SER   B C    1 
ATOM   40  O O    . SER   A 1 7   ? 8.825  -9.501  -17.171 1.00 30.20 ? 342 SER   B O    1 
ATOM   41  C CB   . SER   A 1 7   ? 6.376  -9.042  -14.959 1.00 24.38 ? 342 SER   B CB   1 
ATOM   42  O OG   . SER   A 1 7   ? 7.112  -7.839  -14.775 1.00 21.31 ? 342 SER   B OG   1 
ATOM   43  N N    . ARG   A 1 8   ? 6.824  -10.312 -17.833 1.00 24.91 ? 343 ARG   B N    1 
ATOM   44  C CA   . ARG   A 1 8   ? 6.987  -10.073 -19.258 1.00 20.32 ? 343 ARG   B CA   1 
ATOM   45  C C    . ARG   A 1 8   ? 5.897  -9.106  -19.672 1.00 17.10 ? 343 ARG   B C    1 
ATOM   46  O O    . ARG   A 1 8   ? 4.779  -9.192  -19.179 1.00 20.41 ? 343 ARG   B O    1 
ATOM   47  C CB   . ARG   A 1 8   ? 6.831  -11.368 -20.078 1.00 28.41 ? 343 ARG   B CB   1 
ATOM   48  C CG   . ARG   A 1 8   ? 8.071  -11.977 -20.674 1.00 41.75 ? 343 ARG   B CG   1 
ATOM   49  C CD   . ARG   A 1 8   ? 7.683  -13.052 -21.713 1.00 45.33 ? 343 ARG   B CD   1 
ATOM   50  N NE   . ARG   A 1 8   ? 7.871  -14.417 -21.212 1.00 53.28 ? 343 ARG   B NE   1 
ATOM   51  C CZ   . ARG   A 1 8   ? 6.981  -15.401 -21.330 1.00 58.19 ? 343 ARG   B CZ   1 
ATOM   52  N NH1  . ARG   A 1 8   ? 5.815  -15.193 -21.940 1.00 48.27 ? 343 ARG   B NH1  1 
ATOM   53  N NH2  . ARG   A 1 8   ? 7.263  -16.605 -20.844 1.00 59.43 ? 343 ARG   B NH2  1 
ATOM   54  N N    . HIS   A 1 9   ? 6.189  -8.223  -20.600 1.00 17.14 ? 344 HIS   B N    1 
ATOM   55  C CA   . HIS   A 1 9   ? 5.220  -7.222  -21.005 1.00 18.75 ? 344 HIS   B CA   1 
ATOM   56  C C    . HIS   A 1 9   ? 5.172  -7.146  -22.517 1.00 19.24 ? 344 HIS   B C    1 
ATOM   57  O O    . HIS   A 1 9   ? 6.179  -7.339  -23.183 1.00 20.36 ? 344 HIS   B O    1 
ATOM   58  C CB   . HIS   A 1 9   ? 5.566  -5.878  -20.424 1.00 17.95 ? 344 HIS   B CB   1 
ATOM   59  C CG   . HIS   A 1 9   ? 5.525  -5.863  -18.936 1.00 16.90 ? 344 HIS   B CG   1 
ATOM   60  N ND1  . HIS   A 1 9   ? 4.521  -5.235  -18.233 1.00 16.04 ? 344 HIS   B ND1  1 
ATOM   61  C CD2  . HIS   A 1 9   ? 6.331  -6.434  -18.008 1.00 17.23 ? 344 HIS   B CD2  1 
ATOM   62  C CE1  . HIS   A 1 9   ? 4.722  -5.398  -16.940 1.00 19.50 ? 344 HIS   B CE1  1 
ATOM   63  N NE2  . HIS   A 1 9   ? 5.804  -6.140  -16.775 1.00 20.21 ? 344 HIS   B NE2  1 
ATOM   64  N N    . ALA   A 1 10  ? 3.988  -6.860  -23.044 1.00 20.64 ? 345 ALA   B N    1 
ATOM   65  C CA   . ALA   A 1 10  ? 3.901  -6.476  -24.446 1.00 23.17 ? 345 ALA   B CA   1 
ATOM   66  C C    . ALA   A 1 10  ? 4.601  -5.139  -24.643 1.00 25.85 ? 345 ALA   B C    1 
ATOM   67  O O    . ALA   A 1 10  ? 4.943  -4.459  -23.675 1.00 19.67 ? 345 ALA   B O    1 
ATOM   68  C CB   . ALA   A 1 10  ? 2.439  -6.421  -24.895 1.00 18.93 ? 345 ALA   B CB   1 
ATOM   69  N N    . ILE   A 1 11  ? 4.797  -4.743  -25.906 1.00 19.09 ? 346 ILE   B N    1 
ATOM   70  C CA   . ILE   A 1 11  ? 5.492  -3.499  -26.199 1.00 21.36 ? 346 ILE   B CA   1 
ATOM   71  C C    . ILE   A 1 11  ? 4.749  -2.272  -25.704 1.00 22.27 ? 346 ILE   B C    1 
ATOM   72  O O    . ILE   A 1 11  ? 5.327  -1.180  -25.695 1.00 20.42 ? 346 ILE   B O    1 
ATOM   73  C CB   . ILE   A 1 11  ? 5.762  -3.315  -27.710 1.00 24.32 ? 346 ILE   B CB   1 
ATOM   74  C CG1  . ILE   A 1 11  ? 4.443  -3.277  -28.491 1.00 19.87 ? 346 ILE   B CG1  1 
ATOM   75  C CG2  . ILE   A 1 11  ? 6.791  -4.354  -28.225 1.00 26.87 ? 346 ILE   B CG2  1 
ATOM   76  C CD1  . ILE   A 1 11  ? 4.609  -3.015  -29.952 1.00 24.29 ? 346 ILE   B CD1  1 
ATOM   77  N N    . ASP   A 1 12  ? 3.482  -2.401  -25.321 1.00 18.05 ? 347 ASP   B N    1 
ATOM   78  C CA   . ASP   A 1 12  ? 2.761  -1.279  -24.722 1.00 21.50 ? 347 ASP   B CA   1 
ATOM   79  C C    . ASP   A 1 12  ? 2.755  -1.306  -23.193 1.00 25.98 ? 347 ASP   B C    1 
ATOM   80  O O    . ASP   A 1 12  ? 2.166  -0.416  -22.589 1.00 18.65 ? 347 ASP   B O    1 
ATOM   81  C CB   . ASP   A 1 12  ? 1.314  -1.217  -25.233 1.00 22.15 ? 347 ASP   B CB   1 
ATOM   82  C CG   . ASP   A 1 12  ? 0.458  -2.407  -24.779 1.00 28.07 ? 347 ASP   B CG   1 
ATOM   83  O OD1  . ASP   A 1 12  ? 0.956  -3.332  -24.090 1.00 26.63 ? 347 ASP   B OD1  1 
ATOM   84  O OD2  . ASP   A 1 12  ? -0.735 -2.417  -25.147 1.00 28.36 ? 347 ASP   B OD2  1 
ATOM   85  N N    . GLY   A 1 13  ? 3.402  -2.285  -22.560 1.00 20.66 ? 348 GLY   B N    1 
ATOM   86  C CA   . GLY   A 1 13  ? 3.470  -2.379  -21.112 1.00 18.56 ? 348 GLY   B CA   1 
ATOM   87  C C    . GLY   A 1 13  ? 2.469  -3.311  -20.454 1.00 20.48 ? 348 GLY   B C    1 
ATOM   88  O O    . GLY   A 1 13  ? 2.518  -3.458  -19.230 1.00 21.15 ? 348 GLY   B O    1 
ATOM   89  N N    . LYS   A 1 14  ? 1.569  -3.949  -21.215 1.00 21.25 ? 349 LYS   B N    1 
ATOM   90  C CA   . LYS   A 1 14  ? 0.626  -4.902  -20.629 1.00 25.11 ? 349 LYS   B CA   1 
ATOM   91  C C    . LYS   A 1 14  ? 1.347  -6.136  -20.096 1.00 21.90 ? 349 LYS   B C    1 
ATOM   92  O O    . LYS   A 1 14  ? 2.202  -6.718  -20.770 1.00 20.58 ? 349 LYS   B O    1 
ATOM   93  C CB   . LYS   A 1 14  ? -0.403 -5.366  -21.661 1.00 23.53 ? 349 LYS   B CB   1 
ATOM   94  C CG   . LYS   A 1 14  ? -1.587 -4.431  -21.879 1.00 36.82 ? 349 LYS   B CG   1 
ATOM   95  C CD   . LYS   A 1 14  ? -2.847 -5.211  -22.328 1.00 39.57 ? 349 LYS   B CD   1 
ATOM   96  C CE   . LYS   A 1 14  ? -2.500 -6.374  -23.272 1.00 35.78 ? 349 LYS   B CE   1 
ATOM   97  N NZ   . LYS   A 1 14  ? -1.624 -6.001  -24.426 1.00 34.94 ? 349 LYS   B NZ   1 
ATOM   98  N N    . PHE   A 1 15  ? 0.970  -6.562  -18.899 1.00 19.32 ? 350 PHE   B N    1 
ATOM   99  C CA   . PHE   A 1 15  ? 1.473  -7.828  -18.377 1.00 16.82 ? 350 PHE   B CA   1 
ATOM   100 C C    . PHE   A 1 15  ? 1.017  -8.965  -19.270 1.00 18.85 ? 350 PHE   B C    1 
ATOM   101 O O    . PHE   A 1 15  ? -0.182 -9.117  -19.526 1.00 20.69 ? 350 PHE   B O    1 
ATOM   102 C CB   . PHE   A 1 15  ? 0.979  -8.082  -16.962 1.00 17.31 ? 350 PHE   B CB   1 
ATOM   103 C CG   . PHE   A 1 15  ? 1.600  -7.202  -15.903 1.00 18.64 ? 350 PHE   B CG   1 
ATOM   104 C CD1  . PHE   A 1 15  ? 2.752  -7.612  -15.222 1.00 20.91 ? 350 PHE   B CD1  1 
ATOM   105 C CD2  . PHE   A 1 15  ? 0.973  -6.033  -15.508 1.00 22.50 ? 350 PHE   B CD2  1 
ATOM   106 C CE1  . PHE   A 1 15  ? 3.298  -6.837  -14.205 1.00 21.10 ? 350 PHE   B CE1  1 
ATOM   107 C CE2  . PHE   A 1 15  ? 1.513  -5.247  -14.488 1.00 24.23 ? 350 PHE   B CE2  1 
ATOM   108 C CZ   . PHE   A 1 15  ? 2.680  -5.648  -13.831 1.00 23.09 ? 350 PHE   B CZ   1 
ATOM   109 N N    . VAL   A 1 16  ? 1.967  -9.755  -19.763 1.00 19.48 ? 351 VAL   B N    1 
ATOM   110 C CA   . VAL   A 1 16  ? 1.648  -10.967 -20.500 1.00 18.90 ? 351 VAL   B CA   1 
ATOM   111 C C    . VAL   A 1 16  ? 2.184  -12.218 -19.823 1.00 27.79 ? 351 VAL   B C    1 
ATOM   112 O O    . VAL   A 1 16  ? 1.785  -13.327 -20.196 1.00 23.04 ? 351 VAL   B O    1 
ATOM   113 C CB   . VAL   A 1 16  ? 2.148  -10.893 -21.957 1.00 18.33 ? 351 VAL   B CB   1 
ATOM   114 C CG1  . VAL   A 1 16  ? 1.490  -9.706  -22.687 1.00 17.19 ? 351 VAL   B CG1  1 
ATOM   115 C CG2  . VAL   A 1 16  ? 3.670  -10.799 -21.997 1.00 19.21 ? 351 VAL   B CG2  1 
ATOM   116 N N    . PHE   A 1 17  ? 3.048  -12.077 -18.830 1.00 27.16 ? 352 PHE   B N    1 
ATOM   117 C CA   . PHE   A 1 17  ? 3.480  -13.197 -18.009 1.00 30.56 ? 352 PHE   B CA   1 
ATOM   118 C C    . PHE   A 1 17  ? 3.916  -12.674 -16.650 1.00 31.02 ? 352 PHE   B C    1 
ATOM   119 O O    . PHE   A 1 17  ? 4.534  -11.609 -16.547 1.00 23.10 ? 352 PHE   B O    1 
ATOM   120 C CB   . PHE   A 1 17  ? 4.628  -13.973 -18.659 1.00 38.62 ? 352 PHE   B CB   1 
ATOM   121 C CG   . PHE   A 1 17  ? 5.212  -15.035 -17.775 1.00 45.06 ? 352 PHE   B CG   1 
ATOM   122 C CD1  . PHE   A 1 17  ? 6.339  -14.768 -16.992 1.00 45.36 ? 352 PHE   B CD1  1 
ATOM   123 C CD2  . PHE   A 1 17  ? 4.631  -16.287 -17.709 1.00 41.70 ? 352 PHE   B CD2  1 
ATOM   124 C CE1  . PHE   A 1 17  ? 6.887  -15.749 -16.158 1.00 47.50 ? 352 PHE   B CE1  1 
ATOM   125 C CE2  . PHE   A 1 17  ? 5.170  -17.279 -16.879 1.00 46.96 ? 352 PHE   B CE2  1 
ATOM   126 C CZ   . PHE   A 1 17  ? 6.301  -17.004 -16.105 1.00 43.16 ? 352 PHE   B CZ   1 
ATOM   127 N N    . VAL   A 1 18  ? 3.593  -13.436 -15.612 1.00 25.43 ? 353 VAL   B N    1 
ATOM   128 C CA   . VAL   A 1 18  ? 3.939  -13.100 -14.238 1.00 33.93 ? 353 VAL   B CA   1 
ATOM   129 C C    . VAL   A 1 18  ? 4.377  -14.384 -13.554 1.00 32.76 ? 353 VAL   B C    1 
ATOM   130 O O    . VAL   A 1 18  ? 3.596  -15.338 -13.473 1.00 39.95 ? 353 VAL   B O    1 
ATOM   131 C CB   . VAL   A 1 18  ? 2.745  -12.467 -13.502 1.00 36.49 ? 353 VAL   B CB   1 
ATOM   132 C CG1  . VAL   A 1 18  ? 2.909  -12.593 -11.995 1.00 31.82 ? 353 VAL   B CG1  1 
ATOM   133 C CG2  . VAL   A 1 18  ? 2.580  -10.999 -13.941 1.00 27.41 ? 353 VAL   B CG2  1 
ATOM   134 N N    . ASP   A 1 19  ? 5.612  -14.421 -13.061 1.00 35.00 ? 354 ASP   B N    1 
ATOM   135 C CA   . ASP   A 1 19  ? 6.085  -15.657 -12.441 1.00 41.82 ? 354 ASP   B CA   1 
ATOM   136 C C    . ASP   A 1 19  ? 5.494  -15.811 -11.037 1.00 38.69 ? 354 ASP   B C    1 
ATOM   137 O O    . ASP   A 1 19  ? 4.854  -14.904 -10.492 1.00 36.63 ? 354 ASP   B O    1 
ATOM   138 C CB   . ASP   A 1 19  ? 7.621  -15.709 -12.410 1.00 42.82 ? 354 ASP   B CB   1 
ATOM   139 C CG   . ASP   A 1 19  ? 8.230  -14.823 -11.319 1.00 43.02 ? 354 ASP   B CG   1 
ATOM   140 O OD1  . ASP   A 1 19  ? 9.479  -14.735 -11.233 1.00 37.62 ? 354 ASP   B OD1  1 
ATOM   141 O OD2  . ASP   A 1 19  ? 7.461  -14.211 -10.549 1.00 47.70 ? 354 ASP   B OD2  1 
ATOM   142 N N    . GLN   A 1 20  ? 5.746  -16.975 -10.436 1.00 50.19 ? 355 GLN   B N    1 
ATOM   143 C CA   . GLN   A 1 20  ? 5.063  -17.321 -9.199  1.00 47.83 ? 355 GLN   B CA   1 
ATOM   144 C C    . GLN   A 1 20  ? 5.525  -16.476 -8.016  1.00 40.29 ? 355 GLN   B C    1 
ATOM   145 O O    . GLN   A 1 20  ? 4.778  -16.349 -7.041  1.00 37.52 ? 355 GLN   B O    1 
ATOM   146 C CB   . GLN   A 1 20  ? 5.240  -18.813 -8.924  1.00 50.86 ? 355 GLN   B CB   1 
ATOM   147 C CG   . GLN   A 1 20  ? 4.622  -19.667 -10.023 1.00 58.65 ? 355 GLN   B CG   1 
ATOM   148 C CD   . GLN   A 1 20  ? 4.729  -21.155 -9.760  1.00 75.45 ? 355 GLN   B CD   1 
ATOM   149 O OE1  . GLN   A 1 20  ? 5.735  -21.634 -9.236  1.00 73.04 ? 355 GLN   B OE1  1 
ATOM   150 N NE2  . GLN   A 1 20  ? 3.687  -21.898 -10.129 1.00 68.50 ? 355 GLN   B NE2  1 
ATOM   151 N N    . ARG   A 1 21  ? 6.709  -15.864 -8.096  1.00 33.56 ? 356 ARG   B N    1 
ATOM   152 C CA   . ARG   A 1 21  ? 7.215  -15.021 -7.018  1.00 36.53 ? 356 ARG   B CA   1 
ATOM   153 C C    . ARG   A 1 21  ? 6.435  -13.719 -6.853  1.00 34.30 ? 356 ARG   B C    1 
ATOM   154 O O    . ARG   A 1 21  ? 6.591  -13.045 -5.832  1.00 35.91 ? 356 ARG   B O    1 
ATOM   155 C CB   . ARG   A 1 21  ? 8.686  -14.705 -7.261  1.00 38.04 ? 356 ARG   B CB   1 
ATOM   156 C CG   . ARG   A 1 21  ? 9.594  -15.915 -7.263  1.00 35.54 ? 356 ARG   B CG   1 
ATOM   157 C CD   . ARG   A 1 21  ? 10.581 -15.821 -8.400  1.00 32.87 ? 356 ARG   B CD   1 
ATOM   158 N NE   . ARG   A 1 21  ? 11.798 -15.097 -8.041  1.00 42.57 ? 356 ARG   B NE   1 
ATOM   159 C CZ   . ARG   A 1 21  ? 12.669 -14.634 -8.938  1.00 37.59 ? 356 ARG   B CZ   1 
ATOM   160 N NH1  . ARG   A 1 21  ? 12.442 -14.818 -10.228 1.00 32.77 ? 356 ARG   B NH1  1 
ATOM   161 N NH2  . ARG   A 1 21  ? 13.761 -13.991 -8.552  1.00 38.80 ? 356 ARG   B NH2  1 
ATOM   162 N N    . ALA   A 1 22  ? 5.613  -13.344 -7.825  1.00 31.23 ? 357 ALA   B N    1 
ATOM   163 C CA   . ALA   A 1 22  ? 4.945  -12.051 -7.746  1.00 34.24 ? 357 ALA   B CA   1 
ATOM   164 C C    . ALA   A 1 22  ? 3.958  -11.988 -6.590  1.00 33.79 ? 357 ALA   B C    1 
ATOM   165 O O    . ALA   A 1 22  ? 3.817  -10.927 -5.958  1.00 31.19 ? 357 ALA   B O    1 
ATOM   166 C CB   . ALA   A 1 22  ? 4.245  -11.756 -9.075  1.00 22.10 ? 357 ALA   B CB   1 
ATOM   167 N N    . THR   A 1 23  ? 3.316  -13.106 -6.261  1.00 28.86 ? 358 THR   B N    1 
ATOM   168 C CA   . THR   A 1 23  ? 2.241  -13.061 -5.276  1.00 32.45 ? 358 THR   B CA   1 
ATOM   169 C C    . THR   A 1 23  ? 2.786  -12.760 -3.891  1.00 32.62 ? 358 THR   B C    1 
ATOM   170 O O    . THR   A 1 23  ? 2.244  -11.911 -3.177  1.00 27.12 ? 358 THR   B O    1 
ATOM   171 C CB   . THR   A 1 23  ? 1.458  -14.375 -5.276  1.00 36.95 ? 358 THR   B CB   1 
ATOM   172 O OG1  . THR   A 1 23  ? 1.027  -14.679 -6.615  1.00 39.49 ? 358 THR   B OG1  1 
ATOM   173 C CG2  . THR   A 1 23  ? 0.228  -14.233 -4.385  1.00 36.93 ? 358 THR   B CG2  1 
ATOM   174 N N    . ALA   A 1 24  ? 3.866  -13.441 -3.496  1.00 35.02 ? 359 ALA   B N    1 
ATOM   175 C CA   . ALA   A 1 24  ? 4.441  -13.182 -2.180  1.00 38.68 ? 359 ALA   B CA   1 
ATOM   176 C C    . ALA   A 1 24  ? 4.817  -11.719 -2.022  1.00 32.54 ? 359 ALA   B C    1 
ATOM   177 O O    . ALA   A 1 24  ? 4.755  -11.186 -0.909  1.00 40.60 ? 359 ALA   B O    1 
ATOM   178 C CB   . ALA   A 1 24  ? 5.670  -14.064 -1.934  1.00 43.50 ? 359 ALA   B CB   1 
ATOM   179 N N    . ILE   A 1 25  ? 5.170  -11.048 -3.116  1.00 28.14 ? 360 ILE   B N    1 
ATOM   180 C CA   . ILE   A 1 25  ? 5.670  -9.675  -3.037  1.00 34.78 ? 360 ILE   B CA   1 
ATOM   181 C C    . ILE   A 1 25  ? 4.556  -8.657  -3.173  1.00 32.14 ? 360 ILE   B C    1 
ATOM   182 O O    . ILE   A 1 25  ? 4.530  -7.664  -2.439  1.00 33.01 ? 360 ILE   B O    1 
ATOM   183 C CB   . ILE   A 1 25  ? 6.753  -9.437  -4.100  1.00 30.95 ? 360 ILE   B CB   1 
ATOM   184 C CG1  . ILE   A 1 25  ? 8.015  -10.217 -3.735  1.00 24.93 ? 360 ILE   B CG1  1 
ATOM   185 C CG2  . ILE   A 1 25  ? 7.007  -7.927  -4.250  1.00 31.88 ? 360 ILE   B CG2  1 
ATOM   186 C CD1  . ILE   A 1 25  ? 9.056  -10.213 -4.816  1.00 35.09 ? 360 ILE   B CD1  1 
ATOM   187 N N    . LEU   A 1 26  ? 3.634  -8.873  -4.110  1.00 24.74 ? 361 LEU   B N    1 
ATOM   188 C CA   . LEU   A 1 26  ? 2.574  -7.911  -4.391  1.00 28.30 ? 361 LEU   B CA   1 
ATOM   189 C C    . LEU   A 1 26  ? 1.219  -8.338  -3.848  1.00 27.39 ? 361 LEU   B C    1 
ATOM   190 O O    . LEU   A 1 26  ? 0.276  -7.538  -3.890  1.00 27.31 ? 361 LEU   B O    1 
ATOM   191 C CB   . LEU   A 1 26  ? 2.435  -7.680  -5.906  1.00 28.33 ? 361 LEU   B CB   1 
ATOM   192 C CG   . LEU   A 1 26  ? 3.712  -7.619  -6.748  1.00 29.33 ? 361 LEU   B CG   1 
ATOM   193 C CD1  . LEU   A 1 26  ? 3.413  -7.600  -8.244  1.00 23.94 ? 361 LEU   B CD1  1 
ATOM   194 C CD2  . LEU   A 1 26  ? 4.529  -6.422  -6.347  1.00 22.80 ? 361 LEU   B CD2  1 
ATOM   195 N N    . ALA   A 1 27  ? 1.094  -9.578  -3.372  1.00 28.65 ? 362 ALA   B N    1 
ATOM   196 C CA   . ALA   A 1 27  ? -0.200 -10.108 -2.949  1.00 26.77 ? 362 ALA   B CA   1 
ATOM   197 C C    . ALA   A 1 27  ? -1.196 -10.344 -4.093  1.00 29.66 ? 362 ALA   B C    1 
ATOM   198 O O    . ALA   A 1 27  ? -2.248 -10.952 -3.870  1.00 32.39 ? 362 ALA   B O    1 
ATOM   199 C CB   . ALA   A 1 27  ? -0.833 -9.177  -1.921  1.00 32.21 ? 362 ALA   B CB   1 
ATOM   200 N N    . TYR   A 1 28  ? -0.924 -9.861  -5.305  1.00 27.87 ? 363 TYR   B N    1 
ATOM   201 C CA   . TYR   A 1 28  ? -1.784 -10.216 -6.445  1.00 24.81 ? 363 TYR   B CA   1 
ATOM   202 C C    . TYR   A 1 28  ? -1.487 -11.636 -6.882  1.00 25.98 ? 363 TYR   B C    1 
ATOM   203 O O    . TYR   A 1 28  ? -0.328 -12.047 -6.925  1.00 29.60 ? 363 TYR   B O    1 
ATOM   204 C CB   . TYR   A 1 28  ? -1.565 -9.307  -7.653  1.00 21.45 ? 363 TYR   B CB   1 
ATOM   205 C CG   . TYR   A 1 28  ? -1.844 -7.835  -7.456  1.00 25.03 ? 363 TYR   B CG   1 
ATOM   206 C CD1  . TYR   A 1 28  ? -3.129 -7.341  -7.450  1.00 25.36 ? 363 TYR   B CD1  1 
ATOM   207 C CD2  . TYR   A 1 28  ? -0.802 -6.948  -7.354  1.00 22.93 ? 363 TYR   B CD2  1 
ATOM   208 C CE1  . TYR   A 1 28  ? -3.370 -5.986  -7.265  1.00 23.35 ? 363 TYR   B CE1  1 
ATOM   209 C CE2  . TYR   A 1 28  ? -1.011 -5.622  -7.169  1.00 26.85 ? 363 TYR   B CE2  1 
ATOM   210 C CZ   . TYR   A 1 28  ? -2.292 -5.132  -7.122  1.00 24.53 ? 363 TYR   B CZ   1 
ATOM   211 O OH   . TYR   A 1 28  ? -2.460 -3.790  -6.970  1.00 34.28 ? 363 TYR   B OH   1 
ATOM   212 N N    . LEU   A 1 29  ? -2.535 -12.384 -7.214  1.00 26.45 ? 364 LEU   B N    1 
ATOM   213 C CA   . LEU   A 1 29  ? -2.357 -13.569 -8.020  1.00 21.17 ? 364 LEU   B CA   1 
ATOM   214 C C    . LEU   A 1 29  ? -2.032 -13.161 -9.463  1.00 21.04 ? 364 LEU   B C    1 
ATOM   215 O O    . LEU   A 1 29  ? -2.251 -12.015 -9.857  1.00 27.93 ? 364 LEU   B O    1 
ATOM   216 C CB   . LEU   A 1 29  ? -3.611 -14.440 -7.982  1.00 23.74 ? 364 LEU   B CB   1 
ATOM   217 C CG   . LEU   A 1 29  ? -3.884 -14.979 -6.584  1.00 22.82 ? 364 LEU   B CG   1 
ATOM   218 C CD1  . LEU   A 1 29  ? -5.249 -15.695 -6.533  1.00 25.36 ? 364 LEU   B CD1  1 
ATOM   219 C CD2  . LEU   A 1 29  ? -2.765 -15.916 -6.205  1.00 29.46 ? 364 LEU   B CD2  1 
ATOM   220 N N    . PRO   A 1 30  ? -1.462 -14.076 -10.259 1.00 20.63 ? 365 PRO   B N    1 
ATOM   221 C CA   . PRO   A 1 30  ? -1.111 -13.695 -11.642 1.00 19.48 ? 365 PRO   B CA   1 
ATOM   222 C C    . PRO   A 1 30  ? -2.305 -13.190 -12.435 1.00 19.23 ? 365 PRO   B C    1 
ATOM   223 O O    . PRO   A 1 30  ? -2.198 -12.173 -13.139 1.00 19.86 ? 365 PRO   B O    1 
ATOM   224 C CB   . PRO   A 1 30  ? -0.543 -14.992 -12.228 1.00 20.75 ? 365 PRO   B CB   1 
ATOM   225 C CG   . PRO   A 1 30  ? 0.028  -15.729 -11.007 1.00 26.40 ? 365 PRO   B CG   1 
ATOM   226 C CD   . PRO   A 1 30  ? -0.914 -15.389 -9.872  1.00 25.21 ? 365 PRO   B CD   1 
ATOM   227 N N    . GLN   A 1 31  ? -3.464 -13.855 -12.300 1.00 23.67 ? 366 GLN   B N    1 
ATOM   228 C CA   . GLN   A 1 31  ? -4.654 -13.472 -13.056 1.00 22.31 ? 366 GLN   B CA   1 
ATOM   229 C C    . GLN   A 1 31  ? -5.214 -12.102 -12.672 1.00 22.89 ? 366 GLN   B C    1 
ATOM   230 O O    . GLN   A 1 31  ? -6.061 -11.583 -13.408 1.00 20.66 ? 366 GLN   B O    1 
ATOM   231 C CB   . GLN   A 1 31  ? -5.749 -14.528 -12.900 1.00 18.34 ? 366 GLN   B CB   1 
ATOM   232 C CG   . GLN   A 1 31  ? -6.173 -14.783 -11.470 1.00 23.92 ? 366 GLN   B CG   1 
ATOM   233 C CD   . GLN   A 1 31  ? -5.418 -15.956 -10.837 1.00 30.03 ? 366 GLN   B CD   1 
ATOM   234 O OE1  . GLN   A 1 31  ? -4.218 -16.115 -11.039 1.00 26.36 ? 366 GLN   B OE1  1 
ATOM   235 N NE2  . GLN   A 1 31  ? -6.129 -16.786 -10.073 1.00 23.88 ? 366 GLN   B NE2  1 
ATOM   236 N N    . GLU   A 1 32  ? -4.793 -11.511 -11.549 1.00 18.95 ? 367 GLU   B N    1 
ATOM   237 C CA   . GLU   A 1 32  ? -5.195 -10.128 -11.285 1.00 18.66 ? 367 GLU   B CA   1 
ATOM   238 C C    . GLU   A 1 32  ? -4.315 -9.100  -11.989 1.00 26.88 ? 367 GLU   B C    1 
ATOM   239 O O    . GLU   A 1 32  ? -4.626 -7.911  -11.948 1.00 26.37 ? 367 GLU   B O    1 
ATOM   240 C CB   . GLU   A 1 32  ? -5.173 -9.808  -9.785  1.00 20.07 ? 367 GLU   B CB   1 
ATOM   241 C CG   . GLU   A 1 32  ? -6.058 -10.688 -8.933  1.00 26.04 ? 367 GLU   B CG   1 
ATOM   242 C CD   . GLU   A 1 32  ? -5.690 -10.558 -7.451  1.00 28.94 ? 367 GLU   B CD   1 
ATOM   243 O OE1  . GLU   A 1 32  ? -5.908 -9.473  -6.868  1.00 34.40 ? 367 GLU   B OE1  1 
ATOM   244 O OE2  . GLU   A 1 32  ? -5.123 -11.514 -6.893  1.00 31.24 ? 367 GLU   B OE2  1 
ATOM   245 N N    . LEU   A 1 33  ? -3.215 -9.510  -12.602 1.00 17.73 ? 368 LEU   B N    1 
ATOM   246 C CA   . LEU   A 1 33  ? -2.340 -8.575  -13.293 1.00 18.35 ? 368 LEU   B CA   1 
ATOM   247 C C    . LEU   A 1 33  ? -2.295 -8.817  -14.791 1.00 22.18 ? 368 LEU   B C    1 
ATOM   248 O O    . LEU   A 1 33  ? -2.169 -7.864  -15.562 1.00 22.68 ? 368 LEU   B O    1 
ATOM   249 C CB   . LEU   A 1 33  ? -0.910 -8.676  -12.738 1.00 19.43 ? 368 LEU   B CB   1 
ATOM   250 C CG   . LEU   A 1 33  ? -0.599 -8.110  -11.339 1.00 23.73 ? 368 LEU   B CG   1 
ATOM   251 C CD1  . LEU   A 1 33  ? 0.788  -8.510  -10.875 1.00 23.38 ? 368 LEU   B CD1  1 
ATOM   252 C CD2  . LEU   A 1 33  ? -0.773 -6.593  -11.263 1.00 24.11 ? 368 LEU   B CD2  1 
ATOM   253 N N    . LEU   A 1 34  ? -2.408 -10.070 -15.203 1.00 21.07 ? 369 LEU   B N    1 
ATOM   254 C CA   . LEU   A 1 34  ? -2.231 -10.436 -16.587 1.00 18.30 ? 369 LEU   B CA   1 
ATOM   255 C C    . LEU   A 1 34  ? -3.224 -9.704  -17.471 1.00 28.01 ? 369 LEU   B C    1 
ATOM   256 O O    . LEU   A 1 34  ? -4.428 -9.649  -17.181 1.00 22.17 ? 369 LEU   B O    1 
ATOM   257 C CB   . LEU   A 1 34  ? -2.391 -11.947 -16.745 1.00 22.63 ? 369 LEU   B CB   1 
ATOM   258 C CG   . LEU   A 1 34  ? -1.178 -12.740 -16.266 1.00 19.15 ? 369 LEU   B CG   1 
ATOM   259 C CD1  . LEU   A 1 34  ? -1.594 -14.158 -16.002 1.00 20.38 ? 369 LEU   B CD1  1 
ATOM   260 C CD2  . LEU   A 1 34  ? -0.152 -12.688 -17.367 1.00 24.36 ? 369 LEU   B CD2  1 
ATOM   261 N N    . GLY   A 1 35  ? -2.718 -9.167  -18.562 1.00 19.17 ? 370 GLY   B N    1 
ATOM   262 C CA   . GLY   A 1 35  ? -3.567 -8.446  -19.468 1.00 19.68 ? 370 GLY   B CA   1 
ATOM   263 C C    . GLY   A 1 35  ? -3.881 -7.035  -19.053 1.00 23.89 ? 370 GLY   B C    1 
ATOM   264 O O    . GLY   A 1 35  ? -4.552 -6.327  -19.816 1.00 31.35 ? 370 GLY   B O    1 
ATOM   265 N N    . THR   A 1 36  ? -3.410 -6.585  -17.892 1.00 20.51 ? 371 THR   B N    1 
ATOM   266 C CA   . THR   A 1 36  ? -3.617 -5.197  -17.498 1.00 23.10 ? 371 THR   B CA   1 
ATOM   267 C C    . THR   A 1 36  ? -2.365 -4.377  -17.798 1.00 24.27 ? 371 THR   B C    1 
ATOM   268 O O    . THR   A 1 36  ? -1.278 -4.917  -18.010 1.00 30.09 ? 371 THR   B O    1 
ATOM   269 C CB   . THR   A 1 36  ? -3.983 -5.097  -16.008 1.00 24.25 ? 371 THR   B CB   1 
ATOM   270 O OG1  . THR   A 1 36  ? -2.838 -5.426  -15.185 1.00 23.31 ? 371 THR   B OG1  1 
ATOM   271 C CG2  . THR   A 1 36  ? -5.150 -6.043  -15.675 1.00 25.89 ? 371 THR   B CG2  1 
ATOM   272 N N    . SER   A 1 37  ? -2.527 -3.054  -17.819 1.00 22.23 ? 372 SER   B N    1 
ATOM   273 C CA   . SER   A 1 37  ? -1.420 -2.160  -18.142 1.00 20.79 ? 372 SER   B CA   1 
ATOM   274 C C    . SER   A 1 37  ? -0.525 -1.905  -16.928 1.00 18.65 ? 372 SER   B C    1 
ATOM   275 O O    . SER   A 1 37  ? -1.009 -1.582  -15.828 1.00 25.81 ? 372 SER   B O    1 
ATOM   276 C CB   . SER   A 1 37  ? -1.954 -0.828  -18.668 1.00 20.38 ? 372 SER   B CB   1 
ATOM   277 O OG   . SER   A 1 37  ? -0.852 0.039   -18.921 1.00 16.12 ? 372 SER   B OG   1 
ATOM   278 N N    . CYS   A 1 38  ? 0.793  -2.014  -17.131 1.00 17.84 ? 373 CYS   B N    1 
ATOM   279 C CA   . CYS   A 1 38  ? 1.689  -1.710  -16.022 1.00 16.78 ? 373 CYS   B CA   1 
ATOM   280 C C    . CYS   A 1 38  ? 1.435  -0.318  -15.447 1.00 22.43 ? 373 CYS   B C    1 
ATOM   281 O O    . CYS   A 1 38  ? 1.565  -0.117  -14.235 1.00 20.71 ? 373 CYS   B O    1 
ATOM   282 C CB   . CYS   A 1 38  ? 3.131  -1.865  -16.463 1.00 15.40 ? 373 CYS   B CB   1 
ATOM   283 S SG   . CYS   A 1 38  ? 3.564  -0.824  -17.821 1.00 22.21 ? 373 CYS   B SG   1 
ATOM   284 N N    . TYR   A 1 39  ? 1.032  0.642   -16.296 1.00 16.25 ? 374 TYR   B N    1 
ATOM   285 C CA   . TYR   A 1 39  ? 0.870  2.023   -15.857 1.00 21.88 ? 374 TYR   B CA   1 
ATOM   286 C C    . TYR   A 1 39  ? -0.252 2.177   -14.845 1.00 21.79 ? 374 TYR   B C    1 
ATOM   287 O O    . TYR   A 1 39  ? -0.260 3.136   -14.067 1.00 22.21 ? 374 TYR   B O    1 
ATOM   288 C CB   . TYR   A 1 39  ? 0.600  2.936   -17.057 1.00 13.57 ? 374 TYR   B CB   1 
ATOM   289 C CG   . TYR   A 1 39  ? 1.835  3.150   -17.886 1.00 18.82 ? 374 TYR   B CG   1 
ATOM   290 C CD1  . TYR   A 1 39  ? 2.858  3.996   -17.440 1.00 19.27 ? 374 TYR   B CD1  1 
ATOM   291 C CD2  . TYR   A 1 39  ? 2.007  2.479   -19.088 1.00 14.57 ? 374 TYR   B CD2  1 
ATOM   292 C CE1  . TYR   A 1 39  ? 4.016  4.194   -18.192 1.00 18.30 ? 374 TYR   B CE1  1 
ATOM   293 C CE2  . TYR   A 1 39  ? 3.177  2.664   -19.841 1.00 21.25 ? 374 TYR   B CE2  1 
ATOM   294 C CZ   . TYR   A 1 39  ? 4.158  3.533   -19.399 1.00 23.04 ? 374 TYR   B CZ   1 
ATOM   295 O OH   . TYR   A 1 39  ? 5.316  3.720   -20.144 1.00 20.13 ? 374 TYR   B OH   1 
ATOM   296 N N    . GLU   A 1 40  ? -1.233 1.274   -14.854 1.00 20.26 ? 375 GLU   B N    1 
ATOM   297 C CA   . GLU   A 1 40  ? -2.315 1.364   -13.874 1.00 19.52 ? 375 GLU   B CA   1 
ATOM   298 C C    . GLU   A 1 40  ? -1.828 1.224   -12.439 1.00 25.34 ? 375 GLU   B C    1 
ATOM   299 O O    . GLU   A 1 40  ? -2.570 1.545   -11.506 1.00 29.29 ? 375 GLU   B O    1 
ATOM   300 C CB   . GLU   A 1 40  ? -3.390 0.304   -14.156 1.00 21.17 ? 375 GLU   B CB   1 
ATOM   301 C CG   . GLU   A 1 40  ? -4.205 0.568   -15.418 1.00 34.57 ? 375 GLU   B CG   1 
ATOM   302 C CD   . GLU   A 1 40  ? -5.534 -0.169  -15.404 1.00 55.19 ? 375 GLU   B CD   1 
ATOM   303 O OE1  . GLU   A 1 40  ? -6.590 0.509   -15.411 1.00 64.59 ? 375 GLU   B OE1  1 
ATOM   304 O OE2  . GLU   A 1 40  ? -5.520 -1.423  -15.361 1.00 48.74 ? 375 GLU   B OE2  1 
ATOM   305 N N    . TYR   A 1 41  ? -0.613 0.727   -12.230 1.00 22.83 ? 376 TYR   B N    1 
ATOM   306 C CA   . TYR   A 1 41  ? -0.126 0.496   -10.875 1.00 23.47 ? 376 TYR   B CA   1 
ATOM   307 C C    . TYR   A 1 41  ? 0.941  1.481   -10.451 1.00 23.38 ? 376 TYR   B C    1 
ATOM   308 O O    . TYR   A 1 41  ? 1.408  1.411   -9.319  1.00 22.93 ? 376 TYR   B O    1 
ATOM   309 C CB   . TYR   A 1 41  ? 0.422  -0.933  -10.738 1.00 20.24 ? 376 TYR   B CB   1 
ATOM   310 C CG   . TYR   A 1 41  ? -0.584 -1.969  -11.167 1.00 27.55 ? 376 TYR   B CG   1 
ATOM   311 C CD1  . TYR   A 1 41  ? -0.675 -2.354  -12.491 1.00 22.46 ? 376 TYR   B CD1  1 
ATOM   312 C CD2  . TYR   A 1 41  ? -1.471 -2.540  -10.247 1.00 20.36 ? 376 TYR   B CD2  1 
ATOM   313 C CE1  . TYR   A 1 41  ? -1.597 -3.278  -12.894 1.00 23.53 ? 376 TYR   B CE1  1 
ATOM   314 C CE2  . TYR   A 1 41  ? -2.407 -3.474  -10.647 1.00 25.41 ? 376 TYR   B CE2  1 
ATOM   315 C CZ   . TYR   A 1 41  ? -2.455 -3.836  -11.982 1.00 20.92 ? 376 TYR   B CZ   1 
ATOM   316 O OH   . TYR   A 1 41  ? -3.372 -4.751  -12.411 1.00 24.81 ? 376 TYR   B OH   1 
ATOM   317 N N    . PHE   A 1 42  ? 1.361  2.378   -11.316 1.00 19.99 ? 377 PHE   B N    1 
ATOM   318 C CA   . PHE   A 1 42  ? 2.468  3.245   -10.958 1.00 22.08 ? 377 PHE   B CA   1 
ATOM   319 C C    . PHE   A 1 42  ? 1.956  4.417   -10.130 1.00 24.81 ? 377 PHE   B C    1 
ATOM   320 O O    . PHE   A 1 42  ? 0.835  4.887   -10.328 1.00 17.11 ? 377 PHE   B O    1 
ATOM   321 C CB   . PHE   A 1 42  ? 3.176  3.741   -12.212 1.00 18.24 ? 377 PHE   B CB   1 
ATOM   322 C CG   . PHE   A 1 42  ? 3.867  2.655   -12.991 1.00 17.26 ? 377 PHE   B CG   1 
ATOM   323 C CD1  . PHE   A 1 42  ? 4.300  1.489   -12.352 1.00 16.13 ? 377 PHE   B CD1  1 
ATOM   324 C CD2  . PHE   A 1 42  ? 4.098  2.803   -14.354 1.00 19.15 ? 377 PHE   B CD2  1 
ATOM   325 C CE1  . PHE   A 1 42  ? 4.946  0.487   -13.055 1.00 19.32 ? 377 PHE   B CE1  1 
ATOM   326 C CE2  . PHE   A 1 42  ? 4.750  1.815   -15.073 1.00 21.69 ? 377 PHE   B CE2  1 
ATOM   327 C CZ   . PHE   A 1 42  ? 5.170  0.642   -14.419 1.00 20.35 ? 377 PHE   B CZ   1 
ATOM   328 N N    . HIS   A 1 43  ? 2.759  4.860   -9.173  1.00 22.95 ? 378 HIS   B N    1 
ATOM   329 C CA   . HIS   A 1 43  ? 2.460  6.125   -8.516  1.00 26.77 ? 378 HIS   B CA   1 
ATOM   330 C C    . HIS   A 1 43  ? 2.601  7.242   -9.540  1.00 23.08 ? 378 HIS   B C    1 
ATOM   331 O O    . HIS   A 1 43  ? 3.494  7.211   -10.398 1.00 22.01 ? 378 HIS   B O    1 
ATOM   332 C CB   . HIS   A 1 43  ? 3.391  6.359   -7.333  1.00 26.78 ? 378 HIS   B CB   1 
ATOM   333 C CG   . HIS   A 1 43  ? 3.028  7.554   -6.507  1.00 30.35 ? 378 HIS   B CG   1 
ATOM   334 N ND1  . HIS   A 1 43  ? 3.309  8.843   -6.903  1.00 31.84 ? 378 HIS   B ND1  1 
ATOM   335 C CD2  . HIS   A 1 43  ? 2.420  7.651   -5.300  1.00 37.69 ? 378 HIS   B CD2  1 
ATOM   336 C CE1  . HIS   A 1 43  ? 2.888  9.686   -5.975  1.00 34.55 ? 378 HIS   B CE1  1 
ATOM   337 N NE2  . HIS   A 1 43  ? 2.351  8.988   -4.989  1.00 35.44 ? 378 HIS   B NE2  1 
ATOM   338 N N    . GLN   A 1 44  ? 1.695  8.219   -9.486  1.00 21.32 ? 379 GLN   B N    1 
ATOM   339 C CA   . GLN   A 1 44  ? 1.677  9.186   -10.579 1.00 24.02 ? 379 GLN   B CA   1 
ATOM   340 C C    . GLN   A 1 44  ? 2.961  10.010  -10.650 1.00 24.97 ? 379 GLN   B C    1 
ATOM   341 O O    . GLN   A 1 44  ? 3.275  10.555  -11.712 1.00 27.83 ? 379 GLN   B O    1 
ATOM   342 C CB   . GLN   A 1 44  ? 0.454  10.074  -10.455 1.00 20.14 ? 379 GLN   B CB   1 
ATOM   343 C CG   . GLN   A 1 44  ? 0.534  11.066  -9.326  1.00 29.28 ? 379 GLN   B CG   1 
ATOM   344 C CD   . GLN   A 1 44  ? -0.710 11.891  -9.239  1.00 41.73 ? 379 GLN   B CD   1 
ATOM   345 O OE1  . GLN   A 1 44  ? -1.833 11.368  -9.319  1.00 36.07 ? 379 GLN   B OE1  1 
ATOM   346 N NE2  . GLN   A 1 44  ? -0.530 13.195  -9.098  1.00 34.05 ? 379 GLN   B NE2  1 
ATOM   347 N N    . ASP   A 1 45  ? 3.729  10.079  -9.560  1.00 24.67 ? 380 ASP   B N    1 
ATOM   348 C CA   . ASP   A 1 45  ? 5.023  10.761  -9.567  1.00 26.35 ? 380 ASP   B CA   1 
ATOM   349 C C    . ASP   A 1 45  ? 6.094  9.998   -10.341 1.00 31.79 ? 380 ASP   B C    1 
ATOM   350 O O    . ASP   A 1 45  ? 7.138  10.568  -10.671 1.00 30.44 ? 380 ASP   B O    1 
ATOM   351 C CB   . ASP   A 1 45  ? 5.531  10.951  -8.133  1.00 31.47 ? 380 ASP   B CB   1 
ATOM   352 C CG   . ASP   A 1 45  ? 4.768  12.022  -7.377  1.00 33.29 ? 380 ASP   B CG   1 
ATOM   353 O OD1  . ASP   A 1 45  ? 3.941  12.708  -8.010  1.00 37.09 ? 380 ASP   B OD1  1 
ATOM   354 O OD2  . ASP   A 1 45  ? 5.020  12.181  -6.157  1.00 41.04 ? 380 ASP   B OD2  1 
ATOM   355 N N    . ASP   A 1 46  ? 5.894  8.713   -10.584 1.00 19.83 ? 381 ASP   B N    1 
ATOM   356 C CA   . ASP   A 1 46  ? 6.887  7.911   -11.288 1.00 24.03 ? 381 ASP   B CA   1 
ATOM   357 C C    . ASP   A 1 46  ? 6.568  7.720   -12.761 1.00 24.06 ? 381 ASP   B C    1 
ATOM   358 O O    . ASP   A 1 46  ? 7.410  7.214   -13.501 1.00 25.46 ? 381 ASP   B O    1 
ATOM   359 C CB   . ASP   A 1 46  ? 7.008  6.544   -10.626 1.00 21.42 ? 381 ASP   B CB   1 
ATOM   360 C CG   . ASP   A 1 46  ? 7.525  6.645   -9.211  1.00 25.50 ? 381 ASP   B CG   1 
ATOM   361 O OD1  . ASP   A 1 46  ? 8.597  7.236   -9.029  1.00 27.51 ? 381 ASP   B OD1  1 
ATOM   362 O OD2  . ASP   A 1 46  ? 6.839  6.174   -8.287  1.00 21.06 ? 381 ASP   B OD2  1 
ATOM   363 N N    . ILE   A 1 47  ? 5.363  8.065   -13.195 1.00 22.34 ? 382 ILE   B N    1 
ATOM   364 C CA   . ILE   A 1 47  ? 4.971  7.677   -14.540 1.00 21.59 ? 382 ILE   B CA   1 
ATOM   365 C C    . ILE   A 1 47  ? 5.905  8.310   -15.570 1.00 20.13 ? 382 ILE   B C    1 
ATOM   366 O O    . ILE   A 1 47  ? 6.300  7.667   -16.551 1.00 24.35 ? 382 ILE   B O    1 
ATOM   367 C CB   . ILE   A 1 47  ? 3.496  8.037   -14.778 1.00 18.76 ? 382 ILE   B CB   1 
ATOM   368 C CG1  . ILE   A 1 47  ? 2.622  7.044   -14.006 1.00 22.33 ? 382 ILE   B CG1  1 
ATOM   369 C CG2  . ILE   A 1 47  ? 3.205  7.997   -16.284 1.00 18.82 ? 382 ILE   B CG2  1 
ATOM   370 C CD1  . ILE   A 1 47  ? 1.139  7.203   -14.137 1.00 26.68 ? 382 ILE   B CD1  1 
ATOM   371 N N    . GLY   A 1 48  ? 6.304  9.560   -15.339 1.00 18.53 ? 383 GLY   B N    1 
ATOM   372 C CA   . GLY   A 1 48  ? 7.103  10.271  -16.327 1.00 20.81 ? 383 GLY   B CA   1 
ATOM   373 C C    . GLY   A 1 48  ? 8.423  9.577   -16.620 1.00 24.35 ? 383 GLY   B C    1 
ATOM   374 O O    . GLY   A 1 48  ? 8.763  9.331   -17.788 1.00 24.99 ? 383 GLY   B O    1 
ATOM   375 N N    . HIS   A 1 49  ? 9.197  9.252   -15.573 1.00 22.58 ? 384 HIS   B N    1 
ATOM   376 C CA   . HIS   A 1 49  ? 10.475 8.604   -15.861 1.00 19.97 ? 384 HIS   B CA   1 
ATOM   377 C C    . HIS   A 1 49  ? 10.282 7.161   -16.307 1.00 23.67 ? 384 HIS   B C    1 
ATOM   378 O O    . HIS   A 1 49  ? 11.023 6.692   -17.182 1.00 24.36 ? 384 HIS   B O    1 
ATOM   379 C CB   . HIS   A 1 49  ? 11.456 8.703   -14.664 1.00 22.34 ? 384 HIS   B CB   1 
ATOM   380 C CG   . HIS   A 1 49  ? 11.117 7.836   -13.488 1.00 29.02 ? 384 HIS   B CG   1 
ATOM   381 N ND1  . HIS   A 1 49  ? 11.510 6.515   -13.399 1.00 26.13 ? 384 HIS   B ND1  1 
ATOM   382 C CD2  . HIS   A 1 49  ? 10.496 8.125   -12.315 1.00 29.27 ? 384 HIS   B CD2  1 
ATOM   383 C CE1  . HIS   A 1 49  ? 11.116 6.020   -12.234 1.00 33.91 ? 384 HIS   B CE1  1 
ATOM   384 N NE2  . HIS   A 1 49  ? 10.507 6.979   -11.553 1.00 28.25 ? 384 HIS   B NE2  1 
ATOM   385 N N    . LEU   A 1 50  ? 9.270  6.454   -15.780 1.00 19.84 ? 385 LEU   B N    1 
ATOM   386 C CA   . LEU   A 1 50  ? 8.988  5.120   -16.308 1.00 19.60 ? 385 LEU   B CA   1 
ATOM   387 C C    . LEU   A 1 50  ? 8.618  5.164   -17.799 1.00 21.41 ? 385 LEU   B C    1 
ATOM   388 O O    . LEU   A 1 50  ? 9.075  4.329   -18.578 1.00 19.78 ? 385 LEU   B O    1 
ATOM   389 C CB   . LEU   A 1 50  ? 7.901  4.452   -15.478 1.00 22.73 ? 385 LEU   B CB   1 
ATOM   390 C CG   . LEU   A 1 50  ? 8.432  4.067   -14.072 1.00 19.95 ? 385 LEU   B CG   1 
ATOM   391 C CD1  . LEU   A 1 50  ? 7.292  3.615   -13.176 1.00 22.30 ? 385 LEU   B CD1  1 
ATOM   392 C CD2  . LEU   A 1 50  ? 9.476  2.974   -14.157 1.00 17.58 ? 385 LEU   B CD2  1 
ATOM   393 N N    . ALA   A 1 51  ? 7.821  6.142   -18.231 1.00 20.21 ? 386 ALA   B N    1 
ATOM   394 C CA   . ALA   A 1 51  ? 7.506  6.239   -19.659 1.00 18.69 ? 386 ALA   B CA   1 
ATOM   395 C C    . ALA   A 1 51  ? 8.737  6.579   -20.496 1.00 22.07 ? 386 ALA   B C    1 
ATOM   396 O O    . ALA   A 1 51  ? 8.820  6.213   -21.679 1.00 20.93 ? 386 ALA   B O    1 
ATOM   397 C CB   . ALA   A 1 51  ? 6.426  7.299   -19.884 1.00 21.30 ? 386 ALA   B CB   1 
ATOM   398 N N    . GLU   A 1 52  ? 9.671  7.327   -19.928 1.00 23.36 ? 387 GLU   B N    1 
ATOM   399 C CA   . GLU   A 1 52  ? 10.910 7.608   -20.628 1.00 19.78 ? 387 GLU   B CA   1 
ATOM   400 C C    . GLU   A 1 52  ? 11.728 6.339   -20.822 1.00 26.66 ? 387 GLU   B C    1 
ATOM   401 O O    . GLU   A 1 52  ? 12.323 6.137   -21.879 1.00 20.83 ? 387 GLU   B O    1 
ATOM   402 C CB   . GLU   A 1 52  ? 11.713 8.661   -19.854 1.00 27.69 ? 387 GLU   B CB   1 
ATOM   403 C CG   . GLU   A 1 52  ? 12.881 9.169   -20.634 1.00 33.31 ? 387 GLU   B CG   1 
ATOM   404 C CD   . GLU   A 1 52  ? 12.446 9.768   -21.955 1.00 34.04 ? 387 GLU   B CD   1 
ATOM   405 O OE1  . GLU   A 1 52  ? 11.464 10.538  -21.956 1.00 38.85 ? 387 GLU   B OE1  1 
ATOM   406 O OE2  . GLU   A 1 52  ? 13.079 9.441   -22.987 1.00 36.36 ? 387 GLU   B OE2  1 
ATOM   407 N N    . CYS   A 1 53  ? 11.795 5.475   -19.808 1.00 19.43 ? 388 CYS   B N    1 
ATOM   408 C CA   . CYS   A 1 53  ? 12.465 4.194   -19.998 1.00 20.08 ? 388 CYS   B CA   1 
ATOM   409 C C    . CYS   A 1 53  ? 11.729 3.357   -21.031 1.00 27.06 ? 388 CYS   B C    1 
ATOM   410 O O    . CYS   A 1 53  ? 12.348 2.631   -21.820 1.00 25.56 ? 388 CYS   B O    1 
ATOM   411 C CB   . CYS   A 1 53  ? 12.551 3.441   -18.661 1.00 25.77 ? 388 CYS   B CB   1 
ATOM   412 S SG   . CYS   A 1 53  ? 13.702 4.190   -17.443 1.00 29.68 ? 388 CYS   B SG   1 
ATOM   413 N N    . HIS   A 1 54  ? 10.395 3.431   -21.019 1.00 21.52 ? 389 HIS   B N    1 
ATOM   414 C CA   . HIS   A 1 54  ? 9.608  2.737   -22.022 1.00 20.01 ? 389 HIS   B CA   1 
ATOM   415 C C    . HIS   A 1 54  ? 10.087 3.098   -23.423 1.00 28.29 ? 389 HIS   B C    1 
ATOM   416 O O    . HIS   A 1 54  ? 10.382 2.220   -24.232 1.00 25.54 ? 389 HIS   B O    1 
ATOM   417 C CB   . HIS   A 1 54  ? 8.131  3.074   -21.827 1.00 21.26 ? 389 HIS   B CB   1 
ATOM   418 C CG   . HIS   A 1 54  ? 7.187  2.215   -22.624 1.00 23.96 ? 389 HIS   B CG   1 
ATOM   419 N ND1  . HIS   A 1 54  ? 5.816  2.236   -22.426 1.00 19.56 ? 389 HIS   B ND1  1 
ATOM   420 C CD2  . HIS   A 1 54  ? 7.407  1.337   -23.632 1.00 26.74 ? 389 HIS   B CD2  1 
ATOM   421 C CE1  . HIS   A 1 54  ? 5.237  1.414   -23.283 1.00 22.85 ? 389 HIS   B CE1  1 
ATOM   422 N NE2  . HIS   A 1 54  ? 6.179  0.856   -24.026 1.00 28.34 ? 389 HIS   B NE2  1 
ATOM   423 N N    . ARG   A 1 55  ? 10.194 4.398   -23.715 1.00 24.33 ? 390 ARG   B N    1 
ATOM   424 C CA   . ARG   A 1 55  ? 10.627 4.832   -25.042 1.00 29.66 ? 390 ARG   B CA   1 
ATOM   425 C C    . ARG   A 1 55  ? 12.031 4.338   -25.352 1.00 28.94 ? 390 ARG   B C    1 
ATOM   426 O O    . ARG   A 1 55  ? 12.351 4.072   -26.513 1.00 26.91 ? 390 ARG   B O    1 
ATOM   427 C CB   . ARG   A 1 55  ? 10.582 6.359   -25.148 1.00 29.04 ? 390 ARG   B CB   1 
ATOM   428 C CG   . ARG   A 1 55  ? 9.253  6.987   -24.740 1.00 28.86 ? 390 ARG   B CG   1 
ATOM   429 C CD   . ARG   A 1 55  ? 9.353  8.512   -24.508 1.00 31.41 ? 390 ARG   B CD   1 
ATOM   430 N NE   . ARG   A 1 55  ? 9.560  9.241   -25.741 1.00 37.11 ? 390 ARG   B NE   1 
ATOM   431 C CZ   . ARG   A 1 55  ? 9.321  10.539  -25.907 1.00 37.63 ? 390 ARG   B CZ   1 
ATOM   432 N NH1  . ARG   A 1 55  ? 8.852  11.270  -24.908 1.00 34.36 ? 390 ARG   B NH1  1 
ATOM   433 N NH2  . ARG   A 1 55  ? 9.558  11.111  -27.084 1.00 39.74 ? 390 ARG   B NH2  1 
ATOM   434 N N    . GLN   A 1 56  ? 12.877 4.204   -24.330 1.00 24.70 ? 391 GLN   B N    1 
ATOM   435 C CA   . GLN   A 1 56  ? 14.265 3.843   -24.570 1.00 26.22 ? 391 GLN   B CA   1 
ATOM   436 C C    . GLN   A 1 56  ? 14.448 2.333   -24.722 1.00 30.38 ? 391 GLN   B C    1 
ATOM   437 O O    . GLN   A 1 56  ? 15.232 1.890   -25.574 1.00 31.10 ? 391 GLN   B O    1 
ATOM   438 C CB   . GLN   A 1 56  ? 15.164 4.410   -23.453 1.00 28.85 ? 391 GLN   B CB   1 
ATOM   439 C CG   . GLN   A 1 56  ? 15.283 5.976   -23.452 1.00 31.02 ? 391 GLN   B CG   1 
ATOM   440 C CD   . GLN   A 1 56  ? 15.401 6.603   -24.878 1.00 35.74 ? 391 GLN   B CD   1 
ATOM   441 O OE1  . GLN   A 1 56  ? 16.416 6.451   -25.565 1.00 37.58 ? 391 GLN   B OE1  1 
ATOM   442 N NE2  . GLN   A 1 56  ? 14.354 7.304   -25.308 1.00 30.97 ? 391 GLN   B NE2  1 
ATOM   443 N N    . VAL   A 1 57  ? 13.741 1.521   -23.928 1.00 30.68 ? 392 VAL   B N    1 
ATOM   444 C CA   . VAL   A 1 57  ? 13.953 0.077   -24.023 1.00 26.99 ? 392 VAL   B CA   1 
ATOM   445 C C    . VAL   A 1 57  ? 13.488 -0.459  -25.367 1.00 29.17 ? 392 VAL   B C    1 
ATOM   446 O O    . VAL   A 1 57  ? 13.980 -1.494  -25.828 1.00 30.62 ? 392 VAL   B O    1 
ATOM   447 C CB   . VAL   A 1 57  ? 13.260 -0.686  -22.879 1.00 27.55 ? 392 VAL   B CB   1 
ATOM   448 C CG1  . VAL   A 1 57  ? 11.783 -0.888  -23.175 1.00 25.68 ? 392 VAL   B CG1  1 
ATOM   449 C CG2  . VAL   A 1 57  ? 13.949 -2.033  -22.633 1.00 24.77 ? 392 VAL   B CG2  1 
ATOM   450 N N    . LEU   A 1 58  ? 12.585 0.245   -26.031 1.00 27.08 ? 393 LEU   B N    1 
ATOM   451 C CA   . LEU   A 1 58  ? 12.135 -0.180  -27.335 1.00 27.72 ? 393 LEU   B CA   1 
ATOM   452 C C    . LEU   A 1 58  ? 13.162 0.071   -28.433 1.00 29.70 ? 393 LEU   B C    1 
ATOM   453 O O    . LEU   A 1 58  ? 13.012 -0.498  -29.516 1.00 39.54 ? 393 LEU   B O    1 
ATOM   454 C CB   . LEU   A 1 58  ? 10.819 0.532   -27.672 1.00 31.56 ? 393 LEU   B CB   1 
ATOM   455 C CG   . LEU   A 1 58  ? 9.585  0.094   -26.876 1.00 32.53 ? 393 LEU   B CG   1 
ATOM   456 C CD1  . LEU   A 1 58  ? 8.377  0.978   -27.257 1.00 26.19 ? 393 LEU   B CD1  1 
ATOM   457 C CD2  . LEU   A 1 58  ? 9.314  -1.378  -27.178 1.00 32.17 ? 393 LEU   B CD2  1 
ATOM   458 N N    . GLN   A 1 59  ? 14.193 0.884   -28.181 1.00 30.70 ? 394 GLN   B N    1 
ATOM   459 C CA   . GLN   A 1 59  ? 15.146 1.296   -29.210 1.00 31.62 ? 394 GLN   B CA   1 
ATOM   460 C C    . GLN   A 1 59  ? 16.535 0.710   -29.010 1.00 33.54 ? 394 GLN   B C    1 
ATOM   461 O O    . GLN   A 1 59  ? 17.465 1.098   -29.719 1.00 38.15 ? 394 GLN   B O    1 
ATOM   462 C CB   . GLN   A 1 59  ? 15.259 2.827   -29.266 1.00 31.84 ? 394 GLN   B CB   1 
ATOM   463 C CG   . GLN   A 1 59  ? 14.000 3.578   -29.722 1.00 38.23 ? 394 GLN   B CG   1 
ATOM   464 C CD   . GLN   A 1 59  ? 14.204 5.099   -29.757 1.00 49.53 ? 394 GLN   B CD   1 
ATOM   465 O OE1  . GLN   A 1 59  ? 15.004 5.620   -30.556 1.00 49.24 ? 394 GLN   B OE1  1 
ATOM   466 N NE2  . GLN   A 1 59  ? 13.481 5.817   -28.884 1.00 44.84 ? 394 GLN   B NE2  1 
ATOM   467 N N    . THR   A 1 60  ? 16.709 -0.197  -28.057 1.00 34.45 ? 395 THR   B N    1 
ATOM   468 C CA   . THR   A 1 60  ? 18.018 -0.746  -27.739 1.00 36.44 ? 395 THR   B CA   1 
ATOM   469 C C    . THR   A 1 60  ? 17.812 -2.131  -27.145 1.00 37.05 ? 395 THR   B C    1 
ATOM   470 O O    . THR   A 1 60  ? 16.756 -2.427  -26.575 1.00 38.66 ? 395 THR   B O    1 
ATOM   471 C CB   . THR   A 1 60  ? 18.786 0.161   -26.747 1.00 31.89 ? 395 THR   B CB   1 
ATOM   472 O OG1  . THR   A 1 60  ? 20.145 -0.272  -26.625 1.00 34.30 ? 395 THR   B OG1  1 
ATOM   473 C CG2  . THR   A 1 60  ? 18.143 0.099   -25.372 1.00 33.63 ? 395 THR   B CG2  1 
ATOM   474 N N    . ARG   A 1 61  ? 18.823 -2.985  -27.292 1.00 32.04 ? 396 ARG   B N    1 
ATOM   475 C CA   . ARG   A 1 61  ? 18.856 -4.293  -26.649 1.00 34.50 ? 396 ARG   B CA   1 
ATOM   476 C C    . ARG   A 1 61  ? 19.634 -4.282  -25.346 1.00 34.09 ? 396 ARG   B C    1 
ATOM   477 O O    . ARG   A 1 61  ? 19.705 -5.318  -24.674 1.00 34.04 ? 396 ARG   B O    1 
ATOM   478 C CB   . ARG   A 1 61  ? 19.472 -5.333  -27.580 1.00 36.58 ? 396 ARG   B CB   1 
ATOM   479 C CG   . ARG   A 1 61  ? 18.709 -5.555  -28.859 1.00 41.50 ? 396 ARG   B CG   1 
ATOM   480 C CD   . ARG   A 1 61  ? 17.282 -6.022  -28.582 1.00 41.49 ? 396 ARG   B CD   1 
ATOM   481 N NE   . ARG   A 1 61  ? 16.384 -4.900  -28.366 1.00 45.60 ? 396 ARG   B NE   1 
ATOM   482 C CZ   . ARG   A 1 61  ? 15.873 -4.148  -29.338 1.00 44.46 ? 396 ARG   B CZ   1 
ATOM   483 N NH1  . ARG   A 1 61  ? 15.066 -3.148  -29.024 1.00 42.72 ? 396 ARG   B NH1  1 
ATOM   484 N NH2  . ARG   A 1 61  ? 16.168 -4.389  -30.617 1.00 40.84 ? 396 ARG   B NH2  1 
ATOM   485 N N    . GLU   A 1 62  ? 20.248 -3.152  -24.990 1.00 28.17 ? 397 GLU   B N    1 
ATOM   486 C CA   . GLU   A 1 62  ? 21.009 -3.084  -23.756 1.00 37.73 ? 397 GLU   B CA   1 
ATOM   487 C C    . GLU   A 1 62  ? 20.063 -2.981  -22.566 1.00 35.20 ? 397 GLU   B C    1 
ATOM   488 O O    . GLU   A 1 62  ? 18.968 -2.407  -22.654 1.00 35.47 ? 397 GLU   B O    1 
ATOM   489 C CB   . GLU   A 1 62  ? 22.003 -1.909  -23.778 1.00 42.74 ? 397 GLU   B CB   1 
ATOM   490 C CG   . GLU   A 1 62  ? 21.411 -0.490  -23.922 1.00 49.14 ? 397 GLU   B CG   1 
ATOM   491 C CD   . GLU   A 1 62  ? 22.440 0.560   -24.398 1.00 54.56 ? 397 GLU   B CD   1 
ATOM   492 O OE1  . GLU   A 1 62  ? 23.499 0.731   -23.740 1.00 52.44 ? 397 GLU   B OE1  1 
ATOM   493 O OE2  . GLU   A 1 62  ? 22.194 1.206   -25.448 1.00 59.21 ? 397 GLU   B OE2  1 
ATOM   494 N N    . LYS   A 1 63  ? 20.474 -3.596  -21.461 1.00 29.77 ? 398 LYS   B N    1 
ATOM   495 C CA   . LYS   A 1 63  ? 19.696 -3.535  -20.235 1.00 34.20 ? 398 LYS   B CA   1 
ATOM   496 C C    . LYS   A 1 63  ? 19.363 -2.095  -19.881 1.00 30.72 ? 398 LYS   B C    1 
ATOM   497 O O    . LYS   A 1 63  ? 20.257 -1.260  -19.730 1.00 36.32 ? 398 LYS   B O    1 
ATOM   498 C CB   . LYS   A 1 63  ? 20.475 -4.190  -19.094 1.00 34.46 ? 398 LYS   B CB   1 
ATOM   499 C CG   . LYS   A 1 63  ? 19.954 -3.783  -17.707 1.00 56.02 ? 398 LYS   B CG   1 
ATOM   500 C CD   . LYS   A 1 63  ? 20.538 -4.643  -16.600 1.00 69.09 ? 398 LYS   B CD   1 
ATOM   501 C CE   . LYS   A 1 63  ? 21.643 -3.927  -15.839 1.00 50.59 ? 398 LYS   B CE   1 
ATOM   502 N NZ   . LYS   A 1 63  ? 22.257 -4.820  -14.808 1.00 56.11 ? 398 LYS   B NZ   1 
ATOM   503 N N    . ILE   A 1 64  ? 18.073 -1.796  -19.761 1.00 29.61 ? 399 ILE   B N    1 
ATOM   504 C CA   . ILE   A 1 64  ? 17.603 -0.552  -19.172 1.00 34.34 ? 399 ILE   B CA   1 
ATOM   505 C C    . ILE   A 1 64  ? 17.293 -0.820  -17.702 1.00 37.97 ? 399 ILE   B C    1 
ATOM   506 O O    . ILE   A 1 64  ? 16.569 -1.770  -17.373 1.00 29.42 ? 399 ILE   B O    1 
ATOM   507 C CB   . ILE   A 1 64  ? 16.365 -0.004  -19.908 1.00 31.40 ? 399 ILE   B CB   1 
ATOM   508 C CG1  . ILE   A 1 64  ? 16.708 0.424   -21.344 1.00 32.90 ? 399 ILE   B CG1  1 
ATOM   509 C CG2  . ILE   A 1 64  ? 15.747 1.137   -19.128 1.00 32.01 ? 399 ILE   B CG2  1 
ATOM   510 C CD1  . ILE   A 1 64  ? 18.088 0.975   -21.515 1.00 34.27 ? 399 ILE   B CD1  1 
ATOM   511 N N    . THR   A 1 65  ? 17.840 0.004   -16.819 1.00 30.12 ? 400 THR   B N    1 
ATOM   512 C CA   . THR   A 1 65  ? 17.566 -0.093  -15.395 1.00 33.39 ? 400 THR   B CA   1 
ATOM   513 C C    . THR   A 1 65  ? 16.740 1.117   -14.987 1.00 33.98 ? 400 THR   B C    1 
ATOM   514 O O    . THR   A 1 65  ? 17.155 2.250   -15.225 1.00 33.04 ? 400 THR   B O    1 
ATOM   515 C CB   . THR   A 1 65  ? 18.861 -0.135  -14.575 1.00 34.89 ? 400 THR   B CB   1 
ATOM   516 O OG1  . THR   A 1 65  ? 19.729 -1.177  -15.059 1.00 42.12 ? 400 THR   B OG1  1 
ATOM   517 C CG2  . THR   A 1 65  ? 18.546 -0.355  -13.078 1.00 36.92 ? 400 THR   B CG2  1 
ATOM   518 N N    . THR   A 1 66  ? 15.581 0.880   -14.377 1.00 26.45 ? 401 THR   B N    1 
ATOM   519 C CA   . THR   A 1 66  ? 14.747 2.008   -13.999 1.00 27.16 ? 401 THR   B CA   1 
ATOM   520 C C    . THR   A 1 66  ? 15.309 2.700   -12.766 1.00 36.92 ? 401 THR   B C    1 
ATOM   521 O O    . THR   A 1 66  ? 16.056 2.116   -11.974 1.00 30.69 ? 401 THR   B O    1 
ATOM   522 C CB   . THR   A 1 66  ? 13.317 1.574   -13.676 1.00 30.84 ? 401 THR   B CB   1 
ATOM   523 O OG1  . THR   A 1 66  ? 13.306 0.889   -12.416 1.00 28.25 ? 401 THR   B OG1  1 
ATOM   524 C CG2  . THR   A 1 66  ? 12.769 0.677   -14.744 1.00 21.66 ? 401 THR   B CG2  1 
ATOM   525 N N    . ASN   A 1 67  ? 14.903 3.950   -12.591 1.00 27.97 ? 402 ASN   B N    1 
ATOM   526 C CA   . ASN   A 1 67  ? 14.947 4.555   -11.273 1.00 38.45 ? 402 ASN   B CA   1 
ATOM   527 C C    . ASN   A 1 67  ? 14.078 3.738   -10.314 1.00 29.87 ? 402 ASN   B C    1 
ATOM   528 O O    . ASN   A 1 67  ? 13.284 2.892   -10.726 1.00 28.70 ? 402 ASN   B O    1 
ATOM   529 C CB   . ASN   A 1 67  ? 14.435 5.997   -11.327 1.00 41.75 ? 402 ASN   B CB   1 
ATOM   530 C CG   . ASN   A 1 67  ? 15.363 6.932   -12.104 1.00 49.39 ? 402 ASN   B CG   1 
ATOM   531 O OD1  . ASN   A 1 67  ? 16.130 6.498   -12.977 1.00 49.98 ? 402 ASN   B OD1  1 
ATOM   532 N ND2  . ASN   A 1 67  ? 15.284 8.232   -11.792 1.00 53.18 ? 402 ASN   B ND2  1 
ATOM   533 N N    . CYS   A 1 68  ? 14.226 4.003   -9.023  1.00 31.05 ? 403 CYS   B N    1 
ATOM   534 C CA   . CYS   A 1 68  ? 13.226 3.518   -8.091  1.00 23.39 ? 403 CYS   B CA   1 
ATOM   535 C C    . CYS   A 1 68  ? 11.863 4.077   -8.477  1.00 24.55 ? 403 CYS   B C    1 
ATOM   536 O O    . CYS   A 1 68  ? 11.753 5.160   -9.048  1.00 28.84 ? 403 CYS   B O    1 
ATOM   537 C CB   . CYS   A 1 68  ? 13.553 3.954   -6.667  1.00 39.36 ? 403 CYS   B CB   1 
ATOM   538 S SG   . CYS   A 1 68  ? 15.109 3.350   -6.053  1.00 46.30 ? 403 CYS   B SG   1 
ATOM   539 N N    . TYR   A 1 69  ? 10.814 3.341   -8.139  1.00 23.06 ? 404 TYR   B N    1 
ATOM   540 C CA   . TYR   A 1 69  ? 9.470  3.813   -8.416  1.00 23.44 ? 404 TYR   B CA   1 
ATOM   541 C C    . TYR   A 1 69  ? 8.507  3.075   -7.504  1.00 21.67 ? 404 TYR   B C    1 
ATOM   542 O O    . TYR   A 1 69  ? 8.845  2.046   -6.924  1.00 27.57 ? 404 TYR   B O    1 
ATOM   543 C CB   . TYR   A 1 69  ? 9.087  3.594   -9.871  1.00 22.08 ? 404 TYR   B CB   1 
ATOM   544 C CG   . TYR   A 1 69  ? 9.059  2.124   -10.257 1.00 20.48 ? 404 TYR   B CG   1 
ATOM   545 C CD1  . TYR   A 1 69  ? 7.884  1.384   -10.170 1.00 22.00 ? 404 TYR   B CD1  1 
ATOM   546 C CD2  . TYR   A 1 69  ? 10.213 1.485   -10.721 1.00 26.61 ? 404 TYR   B CD2  1 
ATOM   547 C CE1  . TYR   A 1 69  ? 7.856  0.031   -10.540 1.00 25.23 ? 404 TYR   B CE1  1 
ATOM   548 C CE2  . TYR   A 1 69  ? 10.202 0.133   -11.082 1.00 24.42 ? 404 TYR   B CE2  1 
ATOM   549 C CZ   . TYR   A 1 69  ? 9.027  -0.584  -10.994 1.00 21.79 ? 404 TYR   B CZ   1 
ATOM   550 O OH   . TYR   A 1 69  ? 9.023  -1.912  -11.370 1.00 20.80 ? 404 TYR   B OH   1 
ATOM   551 N N    . LYS   A 1 70  ? 7.299  3.619   -7.375  1.00 22.35 ? 405 LYS   B N    1 
ATOM   552 C CA   . LYS   A 1 70  ? 6.323  3.055   -6.455  1.00 20.01 ? 405 LYS   B CA   1 
ATOM   553 C C    . LYS   A 1 70  ? 5.247  2.293   -7.222  1.00 26.26 ? 405 LYS   B C    1 
ATOM   554 O O    . LYS   A 1 70  ? 4.788  2.733   -8.277  1.00 23.39 ? 405 LYS   B O    1 
ATOM   555 C CB   . LYS   A 1 70  ? 5.706  4.145   -5.572  1.00 28.99 ? 405 LYS   B CB   1 
ATOM   556 C CG   . LYS   A 1 70  ? 6.693  4.695   -4.564  1.00 31.20 ? 405 LYS   B CG   1 
ATOM   557 C CD   . LYS   A 1 70  ? 6.022  5.682   -3.644  1.00 38.63 ? 405 LYS   B CD   1 
ATOM   558 C CE   . LYS   A 1 70  ? 6.663  5.632   -2.275  1.00 47.10 ? 405 LYS   B CE   1 
ATOM   559 N NZ   . LYS   A 1 70  ? 8.058  6.166   -2.260  1.00 52.77 ? 405 LYS   B NZ   1 
ATOM   560 N N    . PHE   A 1 71  ? 4.840  1.157   -6.666  1.00 23.82 ? 406 PHE   B N    1 
ATOM   561 C CA   . PHE   A 1 71  ? 3.924  0.230   -7.318  1.00 24.16 ? 406 PHE   B CA   1 
ATOM   562 C C    . PHE   A 1 71  ? 2.829  -0.103  -6.318  1.00 27.06 ? 406 PHE   B C    1 
ATOM   563 O O    . PHE   A 1 71  ? 3.120  -0.441  -5.169  1.00 27.66 ? 406 PHE   B O    1 
ATOM   564 C CB   . PHE   A 1 71  ? 4.671  -1.034  -7.780  1.00 24.45 ? 406 PHE   B CB   1 
ATOM   565 C CG   . PHE   A 1 71  ? 3.877  -1.931  -8.722  1.00 21.08 ? 406 PHE   B CG   1 
ATOM   566 C CD1  . PHE   A 1 71  ? 3.015  -2.904  -8.224  1.00 25.05 ? 406 PHE   B CD1  1 
ATOM   567 C CD2  . PHE   A 1 71  ? 4.015  -1.806  -10.109 1.00 19.16 ? 406 PHE   B CD2  1 
ATOM   568 C CE1  . PHE   A 1 71  ? 2.294  -3.745  -9.090  1.00 20.89 ? 406 PHE   B CE1  1 
ATOM   569 C CE2  . PHE   A 1 71  ? 3.306  -2.646  -10.982 1.00 22.21 ? 406 PHE   B CE2  1 
ATOM   570 C CZ   . PHE   A 1 71  ? 2.438  -3.616  -10.474 1.00 21.97 ? 406 PHE   B CZ   1 
ATOM   571 N N    . LYS   A 1 72  ? 1.577  0.027   -6.752  1.00 21.98 ? 407 LYS   B N    1 
ATOM   572 C CA   . LYS   A 1 72  ? 0.423  -0.152  -5.877  1.00 27.53 ? 407 LYS   B CA   1 
ATOM   573 C C    . LYS   A 1 72  ? 0.106  -1.636  -5.728  1.00 28.31 ? 407 LYS   B C    1 
ATOM   574 O O    . LYS   A 1 72  ? -0.162 -2.321  -6.728  1.00 28.48 ? 407 LYS   B O    1 
ATOM   575 C CB   . LYS   A 1 72  ? -0.774 0.606   -6.456  1.00 28.57 ? 407 LYS   B CB   1 
ATOM   576 C CG   . LYS   A 1 72  ? -2.105 0.327   -5.768  1.00 37.00 ? 407 LYS   B CG   1 
ATOM   577 C CD   . LYS   A 1 72  ? -3.272 0.884   -6.587  1.00 40.67 ? 407 LYS   B CD   1 
ATOM   578 C CE   . LYS   A 1 72  ? -3.147 2.395   -6.758  1.00 41.88 ? 407 LYS   B CE   1 
ATOM   579 N NZ   . LYS   A 1 72  ? -3.238 3.082   -5.434  1.00 49.88 ? 407 LYS   B NZ   1 
ATOM   580 N N    . ILE   A 1 73  ? 0.122  -2.143  -4.492  1.00 24.13 ? 408 ILE   B N    1 
ATOM   581 C CA   . ILE   A 1 73  ? -0.134 -3.571  -4.306  1.00 25.48 ? 408 ILE   B CA   1 
ATOM   582 C C    . ILE   A 1 73  ? -1.593 -3.799  -3.972  1.00 30.07 ? 408 ILE   B C    1 
ATOM   583 O O    . ILE   A 1 73  ? -2.395 -2.860  -3.944  1.00 32.25 ? 408 ILE   B O    1 
ATOM   584 C CB   . ILE   A 1 73  ? 0.783  -4.208  -3.246  1.00 26.73 ? 408 ILE   B CB   1 
ATOM   585 C CG1  . ILE   A 1 73  ? 0.775  -3.414  -1.940  1.00 29.41 ? 408 ILE   B CG1  1 
ATOM   586 C CG2  . ILE   A 1 73  ? 2.200  -4.308  -3.773  1.00 29.63 ? 408 ILE   B CG2  1 
ATOM   587 C CD1  . ILE   A 1 73  ? 1.659  -4.039  -0.878  1.00 32.70 ? 408 ILE   B CD1  1 
ATOM   588 N N    . LYS   A 1 74  ? -1.955 -5.061  -3.749  1.00 32.38 ? 409 LYS   B N    1 
ATOM   589 C CA   . LYS   A 1 74  ? -3.365 -5.416  -3.661  1.00 30.77 ? 409 LYS   B CA   1 
ATOM   590 C C    . LYS   A 1 74  ? -4.082 -4.662  -2.550  1.00 32.33 ? 409 LYS   B C    1 
ATOM   591 O O    . LYS   A 1 74  ? -5.284 -4.396  -2.672  1.00 34.50 ? 409 LYS   B O    1 
ATOM   592 C CB   . LYS   A 1 74  ? -3.502 -6.925  -3.453  1.00 32.86 ? 409 LYS   B CB   1 
ATOM   593 C CG   . LYS   A 1 74  ? -4.909 -7.453  -3.559  1.00 31.90 ? 409 LYS   B CG   1 
ATOM   594 C CD   . LYS   A 1 74  ? -4.890 -8.997  -3.552  1.00 35.65 ? 409 LYS   B CD   1 
ATOM   595 C CE   . LYS   A 1 74  ? -6.300 -9.571  -3.453  1.00 32.44 ? 409 LYS   B CE   1 
ATOM   596 N NZ   . LYS   A 1 74  ? -7.075 -9.211  -4.665  1.00 36.46 ? 409 LYS   B NZ   1 
ATOM   597 N N    . ASP   A 1 75  ? -3.382 -4.306  -1.464  1.00 38.07 ? 410 ASP   B N    1 
ATOM   598 C CA   . ASP   A 1 75  ? -4.048 -3.652  -0.335  1.00 45.56 ? 410 ASP   B CA   1 
ATOM   599 C C    . ASP   A 1 75  ? -4.154 -2.141  -0.494  1.00 41.77 ? 410 ASP   B C    1 
ATOM   600 O O    . ASP   A 1 75  ? -4.658 -1.470  0.410   1.00 39.29 ? 410 ASP   B O    1 
ATOM   601 C CB   . ASP   A 1 75  ? -3.354 -4.008  1.007   1.00 40.38 ? 410 ASP   B CB   1 
ATOM   602 C CG   . ASP   A 1 75  ? -1.951 -3.421  1.157   1.00 48.82 ? 410 ASP   B CG   1 
ATOM   603 O OD1  . ASP   A 1 75  ? -1.440 -2.721  0.249   1.00 35.13 ? 410 ASP   B OD1  1 
ATOM   604 O OD2  . ASP   A 1 75  ? -1.349 -3.676  2.221   1.00 42.99 ? 410 ASP   B OD2  1 
ATOM   605 N N    . GLY   A 1 76  ? -3.740 -1.600  -1.629  1.00 36.39 ? 411 GLY   B N    1 
ATOM   606 C CA   . GLY   A 1 76  ? -3.806 -0.184  -1.896  1.00 33.52 ? 411 GLY   B CA   1 
ATOM   607 C C    . GLY   A 1 76  ? -2.533 0.571   -1.595  1.00 33.91 ? 411 GLY   B C    1 
ATOM   608 O O    . GLY   A 1 76  ? -2.340 1.663   -2.125  1.00 34.81 ? 411 GLY   B O    1 
ATOM   609 N N    . SER   A 1 77  ? -1.670 0.026   -0.753  1.00 32.92 ? 412 SER   B N    1 
ATOM   610 C CA   . SER   A 1 77  ? -0.436 0.710   -0.431  1.00 36.26 ? 412 SER   B CA   1 
ATOM   611 C C    . SER   A 1 77  ? 0.530  0.602   -1.611  1.00 31.42 ? 412 SER   B C    1 
ATOM   612 O O    . SER   A 1 77  ? 0.273  -0.090  -2.599  1.00 36.43 ? 412 SER   B O    1 
ATOM   613 C CB   . SER   A 1 77  ? 0.176  0.131   0.850   1.00 36.34 ? 412 SER   B CB   1 
ATOM   614 O OG   . SER   A 1 77  ? 0.407  -1.262  0.728   1.00 38.89 ? 412 SER   B OG   1 
ATOM   615 N N    . PHE   A 1 78  ? 1.652  1.311   -1.500  1.00 28.05 ? 413 PHE   B N    1 
ATOM   616 C CA   . PHE   A 1 78  ? 2.707  1.298   -2.498  1.00 30.79 ? 413 PHE   B CA   1 
ATOM   617 C C    . PHE   A 1 78  ? 3.982  0.701   -1.917  1.00 31.16 ? 413 PHE   B C    1 
ATOM   618 O O    . PHE   A 1 78  ? 4.353  0.983   -0.774  1.00 39.43 ? 413 PHE   B O    1 
ATOM   619 C CB   . PHE   A 1 78  ? 2.992  2.707   -3.009  1.00 33.71 ? 413 PHE   B CB   1 
ATOM   620 C CG   . PHE   A 1 78  ? 1.902  3.265   -3.891  1.00 25.12 ? 413 PHE   B CG   1 
ATOM   621 C CD1  . PHE   A 1 78  ? 1.998  3.183   -5.274  1.00 31.67 ? 413 PHE   B CD1  1 
ATOM   622 C CD2  . PHE   A 1 78  ? 0.802  3.900   -3.339  1.00 32.57 ? 413 PHE   B CD2  1 
ATOM   623 C CE1  . PHE   A 1 78  ? 1.005  3.701   -6.098  1.00 28.67 ? 413 PHE   B CE1  1 
ATOM   624 C CE2  . PHE   A 1 78  ? -0.197 4.420   -4.156  1.00 36.12 ? 413 PHE   B CE2  1 
ATOM   625 C CZ   . PHE   A 1 78  ? -0.092 4.325   -5.543  1.00 27.95 ? 413 PHE   B CZ   1 
ATOM   626 N N    . ILE   A 1 79  ? 4.652  -0.116  -2.710  1.00 28.12 ? 414 ILE   B N    1 
ATOM   627 C CA   . ILE   A 1 79  ? 6.005  -0.558  -2.401  1.00 24.49 ? 414 ILE   B CA   1 
ATOM   628 C C    . ILE   A 1 79  ? 6.935  0.046   -3.431  1.00 27.51 ? 414 ILE   B C    1 
ATOM   629 O O    . ILE   A 1 79  ? 6.515  0.458   -4.524  1.00 32.63 ? 414 ILE   B O    1 
ATOM   630 C CB   . ILE   A 1 79  ? 6.160  -2.095  -2.377  1.00 26.60 ? 414 ILE   B CB   1 
ATOM   631 C CG1  . ILE   A 1 79  ? 5.719  -2.698  -3.714  1.00 27.55 ? 414 ILE   B CG1  1 
ATOM   632 C CG2  . ILE   A 1 79  ? 5.401  -2.673  -1.198  1.00 33.25 ? 414 ILE   B CG2  1 
ATOM   633 C CD1  . ILE   A 1 79  ? 6.285  -4.142  -3.942  1.00 31.51 ? 414 ILE   B CD1  1 
ATOM   634 N N    . THR   A 1 80  ? 8.216  0.088   -3.074  1.00 24.55 ? 415 THR   B N    1 
ATOM   635 C CA   . THR   A 1 80  ? 9.251  0.669   -3.909  1.00 22.47 ? 415 THR   B CA   1 
ATOM   636 C C    . THR   A 1 80  ? 9.992  -0.449  -4.625  1.00 27.53 ? 415 THR   B C    1 
ATOM   637 O O    . THR   A 1 80  ? 10.479 -1.388  -3.984  1.00 30.66 ? 415 THR   B O    1 
ATOM   638 C CB   . THR   A 1 80  ? 10.227 1.509   -3.078  1.00 35.47 ? 415 THR   B CB   1 
ATOM   639 O OG1  . THR   A 1 80  ? 9.516  2.559   -2.421  1.00 35.72 ? 415 THR   B OG1  1 
ATOM   640 C CG2  . THR   A 1 80  ? 11.308 2.133   -3.978  1.00 28.32 ? 415 THR   B CG2  1 
ATOM   641 N N    . LEU   A 1 81  ? 10.065 -0.348  -5.949  1.00 24.89 ? 416 LEU   B N    1 
ATOM   642 C CA   . LEU   A 1 81  ? 10.734 -1.325  -6.795  1.00 20.80 ? 416 LEU   B CA   1 
ATOM   643 C C    . LEU   A 1 81  ? 11.827 -0.631  -7.575  1.00 23.25 ? 416 LEU   B C    1 
ATOM   644 O O    . LEU   A 1 81  ? 11.847 0.594   -7.680  1.00 24.59 ? 416 LEU   B O    1 
ATOM   645 C CB   . LEU   A 1 81  ? 9.770  -1.988  -7.786  1.00 26.31 ? 416 LEU   B CB   1 
ATOM   646 C CG   . LEU   A 1 81  ? 8.661  -2.781  -7.115  1.00 31.09 ? 416 LEU   B CG   1 
ATOM   647 C CD1  . LEU   A 1 81  ? 7.609  -3.214  -8.151  1.00 25.89 ? 416 LEU   B CD1  1 
ATOM   648 C CD2  . LEU   A 1 81  ? 9.301  -3.979  -6.413  1.00 27.35 ? 416 LEU   B CD2  1 
ATOM   649 N N    . ARG   A 1 82  ? 12.734 -1.446  -8.105  1.00 22.41 ? 417 ARG   B N    1 
ATOM   650 C CA   . ARG   A 1 82  ? 13.670 -1.076  -9.154  1.00 21.92 ? 417 ARG   B CA   1 
ATOM   651 C C    . ARG   A 1 82  ? 13.696 -2.240  -10.134 1.00 28.79 ? 417 ARG   B C    1 
ATOM   652 O O    . ARG   A 1 82  ? 13.718 -3.396  -9.705  1.00 26.68 ? 417 ARG   B O    1 
ATOM   653 C CB   . ARG   A 1 82  ? 15.074 -0.792  -8.562  1.00 24.74 ? 417 ARG   B CB   1 
ATOM   654 C CG   . ARG   A 1 82  ? 16.079 -0.304  -9.605  1.00 38.84 ? 417 ARG   B CG   1 
ATOM   655 C CD   . ARG   A 1 82  ? 17.314 0.384   -8.985  1.00 44.24 ? 417 ARG   B CD   1 
ATOM   656 N NE   . ARG   A 1 82  ? 17.714 1.544   -9.798  1.00 44.41 ? 417 ARG   B NE   1 
ATOM   657 C CZ   . ARG   A 1 82  ? 18.808 2.279   -9.599  1.00 53.43 ? 417 ARG   B CZ   1 
ATOM   658 N NH1  . ARG   A 1 82  ? 19.657 1.996   -8.608  1.00 48.14 ? 417 ARG   B NH1  1 
ATOM   659 N NH2  . ARG   A 1 82  ? 19.058 3.304   -10.400 1.00 53.74 ? 417 ARG   B NH2  1 
ATOM   660 N N    . SER   A 1 83  ? 13.662 -1.956  -11.436 1.00 20.80 ? 418 SER   B N    1 
ATOM   661 C CA   . SER   A 1 83  ? 13.549 -3.012  -12.441 1.00 25.36 ? 418 SER   B CA   1 
ATOM   662 C C    . SER   A 1 83  ? 14.692 -2.975  -13.451 1.00 24.74 ? 418 SER   B C    1 
ATOM   663 O O    . SER   A 1 83  ? 15.269 -1.920  -13.726 1.00 32.52 ? 418 SER   B O    1 
ATOM   664 C CB   . SER   A 1 83  ? 12.225 -2.922  -13.210 1.00 29.94 ? 418 SER   B CB   1 
ATOM   665 O OG   . SER   A 1 83  ? 11.118 -3.268  -12.380 1.00 28.99 ? 418 SER   B OG   1 
ATOM   666 N N    . ARG   A 1 84  ? 14.979 -4.147  -14.024 1.00 27.28 ? 419 ARG   B N    1 
ATOM   667 C CA   . ARG   A 1 84  ? 15.934 -4.321  -15.114 1.00 25.31 ? 419 ARG   B CA   1 
ATOM   668 C C    . ARG   A 1 84  ? 15.190 -4.861  -16.324 1.00 30.71 ? 419 ARG   B C    1 
ATOM   669 O O    . ARG   A 1 84  ? 14.627 -5.957  -16.257 1.00 26.80 ? 419 ARG   B O    1 
ATOM   670 C CB   . ARG   A 1 84  ? 17.041 -5.305  -14.722 1.00 25.52 ? 419 ARG   B CB   1 
ATOM   671 C CG   . ARG   A 1 84  ? 17.798 -4.954  -13.436 1.00 29.31 ? 419 ARG   B CG   1 
ATOM   672 C CD   . ARG   A 1 84  ? 19.001 -5.880  -13.213 1.00 28.48 ? 419 ARG   B CD   1 
ATOM   673 N NE   . ARG   A 1 84  ? 18.619 -7.247  -12.826 1.00 34.06 ? 419 ARG   B NE   1 
ATOM   674 C CZ   . ARG   A 1 84  ? 18.301 -7.610  -11.582 1.00 34.93 ? 419 ARG   B CZ   1 
ATOM   675 N NH1  . ARG   A 1 84  ? 18.321 -6.725  -10.588 1.00 34.48 ? 419 ARG   B NH1  1 
ATOM   676 N NH2  . ARG   A 1 84  ? 17.972 -8.861  -11.329 1.00 39.43 ? 419 ARG   B NH2  1 
ATOM   677 N N    . TRP   A 1 85  ? 15.222 -4.129  -17.436 1.00 24.94 ? 420 TRP   B N    1 
ATOM   678 C CA   . TRP   A 1 85  ? 14.455 -4.500  -18.622 1.00 28.28 ? 420 TRP   B CA   1 
ATOM   679 C C    . TRP   A 1 85  ? 15.362 -4.927  -19.761 1.00 30.82 ? 420 TRP   B C    1 
ATOM   680 O O    . TRP   A 1 85  ? 16.365 -4.270  -20.045 1.00 28.55 ? 420 TRP   B O    1 
ATOM   681 C CB   . TRP   A 1 85  ? 13.590 -3.351  -19.138 1.00 24.17 ? 420 TRP   B CB   1 
ATOM   682 C CG   . TRP   A 1 85  ? 12.603 -2.826  -18.172 1.00 26.66 ? 420 TRP   B CG   1 
ATOM   683 C CD1  . TRP   A 1 85  ? 12.213 -3.391  -16.993 1.00 20.41 ? 420 TRP   B CD1  1 
ATOM   684 C CD2  . TRP   A 1 85  ? 11.839 -1.624  -18.318 1.00 19.34 ? 420 TRP   B CD2  1 
ATOM   685 N NE1  . TRP   A 1 85  ? 11.261 -2.600  -16.388 1.00 24.08 ? 420 TRP   B NE1  1 
ATOM   686 C CE2  . TRP   A 1 85  ? 11.025 -1.504  -17.174 1.00 21.62 ? 420 TRP   B CE2  1 
ATOM   687 C CE3  . TRP   A 1 85  ? 11.783 -0.630  -19.296 1.00 21.70 ? 420 TRP   B CE3  1 
ATOM   688 C CZ2  . TRP   A 1 85  ? 10.153 -0.427  -16.985 1.00 19.67 ? 420 TRP   B CZ2  1 
ATOM   689 C CZ3  . TRP   A 1 85  ? 10.927 0.441   -19.106 1.00 20.60 ? 420 TRP   B CZ3  1 
ATOM   690 C CH2  . TRP   A 1 85  ? 10.120 0.532   -17.963 1.00 19.78 ? 420 TRP   B CH2  1 
ATOM   691 N N    . PHE   A 1 86  ? 14.960 -5.993  -20.446 1.00 28.79 ? 421 PHE   B N    1 
ATOM   692 C CA   . PHE   A 1 86  ? 15.538 -6.371  -21.727 1.00 34.46 ? 421 PHE   B CA   1 
ATOM   693 C C    . PHE   A 1 86  ? 14.387 -6.508  -22.710 1.00 26.32 ? 421 PHE   B C    1 
ATOM   694 O O    . PHE   A 1 86  ? 13.468 -7.302  -22.481 1.00 25.06 ? 421 PHE   B O    1 
ATOM   695 C CB   . PHE   A 1 86  ? 16.331 -7.683  -21.627 1.00 26.55 ? 421 PHE   B CB   1 
ATOM   696 C CG   . PHE   A 1 86  ? 17.570 -7.599  -20.749 1.00 29.61 ? 421 PHE   B CG   1 
ATOM   697 C CD1  . PHE   A 1 86  ? 17.476 -7.756  -19.362 1.00 37.34 ? 421 PHE   B CD1  1 
ATOM   698 C CD2  . PHE   A 1 86  ? 18.825 -7.384  -21.311 1.00 31.20 ? 421 PHE   B CD2  1 
ATOM   699 C CE1  . PHE   A 1 86  ? 18.621 -7.697  -18.544 1.00 37.94 ? 421 PHE   B CE1  1 
ATOM   700 C CE2  . PHE   A 1 86  ? 19.971 -7.316  -20.507 1.00 35.96 ? 421 PHE   B CE2  1 
ATOM   701 C CZ   . PHE   A 1 86  ? 19.869 -7.475  -19.120 1.00 32.22 ? 421 PHE   B CZ   1 
ATOM   702 N N    . SER   A 1 87  ? 14.418 -5.716  -23.777 1.00 30.35 ? 422 SER   B N    1 
ATOM   703 C CA   . SER   A 1 87  ? 13.499 -5.881  -24.893 1.00 31.00 ? 422 SER   B CA   1 
ATOM   704 C C    . SER   A 1 87  ? 14.066 -6.905  -25.864 1.00 30.45 ? 422 SER   B C    1 
ATOM   705 O O    . SER   A 1 87  ? 15.208 -6.776  -26.305 1.00 42.76 ? 422 SER   B O    1 
ATOM   706 C CB   . SER   A 1 87  ? 13.272 -4.552  -25.616 1.00 27.88 ? 422 SER   B CB   1 
ATOM   707 O OG   . SER   A 1 87  ? 14.468 -4.134  -26.245 1.00 35.69 ? 422 SER   B OG   1 
ATOM   708 N N    . PHE   A 1 88  ? 13.267 -7.915  -26.194 0.93 32.91 ? 423 PHE   B N    1 
ATOM   709 C CA   . PHE   A 1 88  ? 13.694 -8.997  -27.072 0.93 37.04 ? 423 PHE   B CA   1 
ATOM   710 C C    . PHE   A 1 88  ? 13.181 -8.762  -28.487 0.93 40.72 ? 423 PHE   B C    1 
ATOM   711 O O    . PHE   A 1 88  ? 11.977 -8.568  -28.699 0.93 37.24 ? 423 PHE   B O    1 
ATOM   712 C CB   . PHE   A 1 88  ? 13.208 -10.356 -26.564 0.93 37.52 ? 423 PHE   B CB   1 
ATOM   713 C CG   . PHE   A 1 88  ? 13.467 -11.494 -27.536 0.93 55.71 ? 423 PHE   B CG   1 
ATOM   714 C CD1  . PHE   A 1 88  ? 14.735 -11.690 -28.083 0.93 51.38 ? 423 PHE   B CD1  1 
ATOM   715 C CD2  . PHE   A 1 88  ? 12.449 -12.369 -27.899 0.93 49.68 ? 423 PHE   B CD2  1 
ATOM   716 C CE1  . PHE   A 1 88  ? 14.976 -12.742 -28.966 0.93 46.51 ? 423 PHE   B CE1  1 
ATOM   717 C CE2  . PHE   A 1 88  ? 12.682 -13.409 -28.774 0.93 49.37 ? 423 PHE   B CE2  1 
ATOM   718 C CZ   . PHE   A 1 88  ? 13.946 -13.601 -29.309 0.93 50.74 ? 423 PHE   B CZ   1 
ATOM   719 N N    . MET   A 1 89  ? 14.094 -8.805  -29.448 1.00 38.08 ? 424 MET   B N    1 
ATOM   720 C CA   . MET   A 1 89  ? 13.781 -8.618  -30.852 1.00 37.85 ? 424 MET   B CA   1 
ATOM   721 C C    . MET   A 1 89  ? 13.767 -9.962  -31.567 1.00 41.70 ? 424 MET   B C    1 
ATOM   722 O O    . MET   A 1 89  ? 14.742 -10.713 -31.506 1.00 42.62 ? 424 MET   B O    1 
ATOM   723 C CB   . MET   A 1 89  ? 14.806 -7.697  -31.518 1.00 41.73 ? 424 MET   B CB   1 
ATOM   724 C CG   . MET   A 1 89  ? 14.416 -7.307  -32.931 1.00 40.45 ? 424 MET   B CG   1 
ATOM   725 S SD   . MET   A 1 89  ? 15.628 -6.292  -33.796 1.00 60.85 ? 424 MET   B SD   1 
ATOM   726 C CE   . MET   A 1 89  ? 16.891 -7.499  -34.227 1.00 47.68 ? 424 MET   B CE   1 
ATOM   727 N N    . ASN   A 1 90  ? 12.670 -10.268 -32.234 1.00 35.81 ? 425 ASN   B N    1 
ATOM   728 C CA   . ASN   A 1 90  ? 12.672 -11.425 -33.107 1.00 40.68 ? 425 ASN   B CA   1 
ATOM   729 C C    . ASN   A 1 90  ? 13.827 -11.297 -34.100 1.00 45.99 ? 425 ASN   B C    1 
ATOM   730 O O    . ASN   A 1 90  ? 13.891 -10.300 -34.839 1.00 46.01 ? 425 ASN   B O    1 
ATOM   731 C CB   . ASN   A 1 90  ? 11.350 -11.547 -33.852 1.00 44.37 ? 425 ASN   B CB   1 
ATOM   732 C CG   . ASN   A 1 90  ? 11.311 -12.763 -34.759 1.00 47.86 ? 425 ASN   B CG   1 
ATOM   733 O OD1  . ASN   A 1 90  ? 12.110 -12.891 -35.693 1.00 46.67 ? 425 ASN   B OD1  1 
ATOM   734 N ND2  . ASN   A 1 90  ? 10.373 -13.662 -34.490 1.00 50.76 ? 425 ASN   B ND2  1 
ATOM   735 N N    . PRO   A 1 91  ? 14.757 -12.255 -34.146 1.00 44.47 ? 426 PRO   B N    1 
ATOM   736 C CA   . PRO   A 1 91  ? 15.897 -12.097 -35.065 1.00 48.04 ? 426 PRO   B CA   1 
ATOM   737 C C    . PRO   A 1 91  ? 15.482 -12.122 -36.530 1.00 41.44 ? 426 PRO   B C    1 
ATOM   738 O O    . PRO   A 1 91  ? 16.125 -11.464 -37.357 1.00 46.62 ? 426 PRO   B O    1 
ATOM   739 C CB   . PRO   A 1 91  ? 16.817 -13.278 -34.711 1.00 40.71 ? 426 PRO   B CB   1 
ATOM   740 C CG   . PRO   A 1 91  ? 16.208 -13.931 -33.473 1.00 49.17 ? 426 PRO   B CG   1 
ATOM   741 C CD   . PRO   A 1 91  ? 14.754 -13.570 -33.485 1.00 46.17 ? 426 PRO   B CD   1 
ATOM   742 N N    . TRP   A 1 92  ? 14.415 -12.850 -36.863 1.00 41.34 ? 427 TRP   B N    1 
ATOM   743 C CA   . TRP   A 1 92  ? 13.935 -12.939 -38.243 1.00 46.85 ? 427 TRP   B CA   1 
ATOM   744 C C    . TRP   A 1 92  ? 13.222 -11.656 -38.664 1.00 44.33 ? 427 TRP   B C    1 
ATOM   745 O O    . TRP   A 1 92  ? 13.703 -10.917 -39.532 1.00 37.63 ? 427 TRP   B O    1 
ATOM   746 C CB   . TRP   A 1 92  ? 12.997 -14.145 -38.384 1.00 51.78 ? 427 TRP   B CB   1 
ATOM   747 C CG   . TRP   A 1 92  ? 13.667 -15.466 -38.688 1.00 62.53 ? 427 TRP   B CG   1 
ATOM   748 C CD1  . TRP   A 1 92  ? 13.700 -16.109 -39.897 1.00 67.78 ? 427 TRP   B CD1  1 
ATOM   749 C CD2  . TRP   A 1 92  ? 14.373 -16.311 -37.769 1.00 66.55 ? 427 TRP   B CD2  1 
ATOM   750 N NE1  . TRP   A 1 92  ? 14.388 -17.294 -39.788 1.00 66.82 ? 427 TRP   B NE1  1 
ATOM   751 C CE2  . TRP   A 1 92  ? 14.814 -17.442 -38.495 1.00 69.82 ? 427 TRP   B CE2  1 
ATOM   752 C CE3  . TRP   A 1 92  ? 14.685 -16.218 -36.409 1.00 64.03 ? 427 TRP   B CE3  1 
ATOM   753 C CZ2  . TRP   A 1 92  ? 15.545 -18.469 -37.907 1.00 72.65 ? 427 TRP   B CZ2  1 
ATOM   754 C CZ3  . TRP   A 1 92  ? 15.412 -17.237 -35.827 1.00 77.25 ? 427 TRP   B CZ3  1 
ATOM   755 C CH2  . TRP   A 1 92  ? 15.834 -18.350 -36.576 1.00 83.02 ? 427 TRP   B CH2  1 
ATOM   756 N N    . THR   A 1 93  ? 12.058 -11.392 -38.053 1.00 37.75 ? 428 THR   B N    1 
ATOM   757 C CA   . THR   A 1 93  ? 11.217 -10.255 -38.412 1.00 49.44 ? 428 THR   B CA   1 
ATOM   758 C C    . THR   A 1 93  ? 11.815 -8.912  -38.011 1.00 41.22 ? 428 THR   B C    1 
ATOM   759 O O    . THR   A 1 93  ? 11.367 -7.875  -38.512 1.00 50.01 ? 428 THR   B O    1 
ATOM   760 C CB   . THR   A 1 93  ? 9.854  -10.397 -37.748 1.00 37.38 ? 428 THR   B CB   1 
ATOM   761 O OG1  . THR   A 1 93  ? 10.012 -10.308 -36.319 1.00 42.59 ? 428 THR   B OG1  1 
ATOM   762 C CG2  . THR   A 1 93  ? 9.248  -11.730 -38.101 1.00 45.97 ? 428 THR   B CG2  1 
ATOM   763 N N    . LYS   A 1 94  ? 12.788 -8.896  -37.105 1.00 42.63 ? 429 LYS   B N    1 
ATOM   764 C CA   . LYS   A 1 94  ? 13.398 -7.649  -36.646 1.00 41.23 ? 429 LYS   B CA   1 
ATOM   765 C C    . LYS   A 1 94  ? 12.420 -6.779  -35.870 1.00 47.75 ? 429 LYS   B C    1 
ATOM   766 O O    . LYS   A 1 94  ? 12.509 -5.550  -35.924 1.00 54.00 ? 429 LYS   B O    1 
ATOM   767 C CB   . LYS   A 1 94  ? 13.978 -6.833  -37.809 1.00 43.69 ? 429 LYS   B CB   1 
ATOM   768 C CG   . LYS   A 1 94  ? 14.972 -7.575  -38.694 1.00 40.91 ? 429 LYS   B CG   1 
ATOM   769 C CD   . LYS   A 1 94  ? 16.168 -8.078  -37.916 1.00 44.17 ? 429 LYS   B CD   1 
ATOM   770 C CE   . LYS   A 1 94  ? 17.171 -8.725  -38.848 1.00 41.27 ? 429 LYS   B CE   1 
ATOM   771 N NZ   . LYS   A 1 94  ? 18.163 -9.536  -38.086 1.00 52.06 ? 429 LYS   B NZ   1 
ATOM   772 N N    . GLU   A 1 95  ? 11.470 -7.376  -35.157 1.00 41.18 ? 430 GLU   B N    1 
ATOM   773 C CA   . GLU   A 1 95  ? 10.564 -6.592  -34.334 1.00 46.26 ? 430 GLU   B CA   1 
ATOM   774 C C    . GLU   A 1 95  ? 10.619 -7.034  -32.879 1.00 41.96 ? 430 GLU   B C    1 
ATOM   775 O O    . GLU   A 1 95  ? 10.894 -8.200  -32.565 1.00 33.40 ? 430 GLU   B O    1 
ATOM   776 C CB   . GLU   A 1 95  ? 9.129  -6.663  -34.850 1.00 45.42 ? 430 GLU   B CB   1 
ATOM   777 C CG   . GLU   A 1 95  ? 8.506  -8.023  -34.833 1.00 48.05 ? 430 GLU   B CG   1 
ATOM   778 C CD   . GLU   A 1 95  ? 7.118  -7.990  -35.448 1.00 64.23 ? 430 GLU   B CD   1 
ATOM   779 O OE1  . GLU   A 1 95  ? 6.129  -8.206  -34.707 1.00 63.35 ? 430 GLU   B OE1  1 
ATOM   780 O OE2  . GLU   A 1 95  ? 7.026  -7.717  -36.672 1.00 56.01 ? 430 GLU   B OE2  1 
ATOM   781 N N    . VAL   A 1 96  ? 10.379 -6.076  -31.991 1.00 35.04 ? 431 VAL   B N    1 
ATOM   782 C CA   . VAL   A 1 96  ? 10.392 -6.348  -30.556 1.00 29.48 ? 431 VAL   B CA   1 
ATOM   783 C C    . VAL   A 1 96  ? 9.057  -6.978  -30.189 1.00 33.37 ? 431 VAL   B C    1 
ATOM   784 O O    . VAL   A 1 96  ? 7.998  -6.399  -30.434 1.00 43.76 ? 431 VAL   B O    1 
ATOM   785 C CB   . VAL   A 1 96  ? 10.656 -5.079  -29.744 1.00 40.68 ? 431 VAL   B CB   1 
ATOM   786 C CG1  . VAL   A 1 96  ? 10.904 -5.421  -28.284 1.00 38.70 ? 431 VAL   B CG1  1 
ATOM   787 C CG2  . VAL   A 1 96  ? 11.844 -4.318  -30.347 1.00 39.40 ? 431 VAL   B CG2  1 
ATOM   788 N N    . GLU   A 1 97  ? 9.103  -8.180  -29.628 1.00 30.79 ? 432 GLU   B N    1 
ATOM   789 C CA   . GLU   A 1 97  ? 7.878  -8.898  -29.299 1.00 41.70 ? 432 GLU   B CA   1 
ATOM   790 C C    . GLU   A 1 97  ? 7.505  -8.805  -27.822 1.00 45.55 ? 432 GLU   B C    1 
ATOM   791 O O    . GLU   A 1 97  ? 6.324  -8.988  -27.484 1.00 37.20 ? 432 GLU   B O    1 
ATOM   792 C CB   . GLU   A 1 97  ? 8.002  -10.361 -29.734 1.00 43.59 ? 432 GLU   B CB   1 
ATOM   793 C CG   . GLU   A 1 97  ? 7.900  -10.510 -31.269 1.00 47.61 ? 432 GLU   B CG   1 
ATOM   794 C CD   . GLU   A 1 97  ? 8.442  -11.822 -31.796 1.00 47.26 ? 432 GLU   B CD   1 
ATOM   795 O OE1  . GLU   A 1 97  ? 9.072  -12.574 -31.022 1.00 51.30 ? 432 GLU   B OE1  1 
ATOM   796 O OE2  . GLU   A 1 97  ? 8.241  -12.099 -32.994 1.00 51.63 ? 432 GLU   B OE2  1 
ATOM   797 N N    . TYR   A 1 98  ? 8.459  -8.505  -26.943 1.00 33.39 ? 433 TYR   B N    1 
ATOM   798 C CA   . TYR   A 1 98  ? 8.126  -8.313  -25.536 1.00 32.93 ? 433 TYR   B CA   1 
ATOM   799 C C    . TYR   A 1 98  ? 9.355  -7.793  -24.813 1.00 27.27 ? 433 TYR   B C    1 
ATOM   800 O O    . TYR   A 1 98  ? 10.475 -7.813  -25.335 1.00 30.05 ? 433 TYR   B O    1 
ATOM   801 C CB   . TYR   A 1 98  ? 7.624  -9.616  -24.894 1.00 27.54 ? 433 TYR   B CB   1 
ATOM   802 C CG   . TYR   A 1 98  ? 8.650  -10.709 -25.027 1.00 37.18 ? 433 TYR   B CG   1 
ATOM   803 C CD1  . TYR   A 1 98  ? 8.668  -11.528 -26.139 1.00 49.58 ? 433 TYR   B CD1  1 
ATOM   804 C CD2  . TYR   A 1 98  ? 9.641  -10.876 -24.069 1.00 42.33 ? 433 TYR   B CD2  1 
ATOM   805 C CE1  . TYR   A 1 98  ? 9.632  -12.515 -26.288 1.00 52.71 ? 433 TYR   B CE1  1 
ATOM   806 C CE2  . TYR   A 1 98  ? 10.611 -11.857 -24.196 1.00 46.80 ? 433 TYR   B CE2  1 
ATOM   807 C CZ   . TYR   A 1 98  ? 10.599 -12.676 -25.310 1.00 58.23 ? 433 TYR   B CZ   1 
ATOM   808 O OH   . TYR   A 1 98  ? 11.551 -13.663 -25.458 1.00 59.64 ? 433 TYR   B OH   1 
ATOM   809 N N    . ILE   A 1 99  ? 9.121  -7.355  -23.583 1.00 22.20 ? 434 ILE   B N    1 
ATOM   810 C CA   . ILE   A 1 99  ? 10.152 -6.898  -22.671 1.00 23.93 ? 434 ILE   B CA   1 
ATOM   811 C C    . ILE   A 1 99  ? 10.097 -7.764  -21.417 1.00 24.02 ? 434 ILE   B C    1 
ATOM   812 O O    . ILE   A 1 99  ? 9.018  -7.986  -20.850 1.00 24.45 ? 434 ILE   B O    1 
ATOM   813 C CB   . ILE   A 1 99  ? 9.953  -5.416  -22.317 1.00 27.85 ? 434 ILE   B CB   1 
ATOM   814 C CG1  . ILE   A 1 99  ? 10.182 -4.527  -23.561 1.00 24.10 ? 434 ILE   B CG1  1 
ATOM   815 C CG2  . ILE   A 1 99  ? 10.826 -5.044  -21.138 1.00 22.38 ? 434 ILE   B CG2  1 
ATOM   816 C CD1  . ILE   A 1 99  ? 8.962  -4.393  -24.434 1.00 25.10 ? 434 ILE   B CD1  1 
ATOM   817 N N    . VAL   A 1 100 ? 11.257 -8.243  -20.977 1.00 19.87 ? 435 VAL   B N    1 
ATOM   818 C CA   . VAL   A 1 100 ? 11.368 -9.007  -19.737 1.00 24.61 ? 435 VAL   B CA   1 
ATOM   819 C C    . VAL   A 1 100 ? 11.838 -8.050  -18.658 1.00 28.70 ? 435 VAL   B C    1 
ATOM   820 O O    . VAL   A 1 100 ? 12.868 -7.382  -18.811 1.00 28.22 ? 435 VAL   B O    1 
ATOM   821 C CB   . VAL   A 1 100 ? 12.322 -10.205 -19.882 1.00 32.22 ? 435 VAL   B CB   1 
ATOM   822 C CG1  . VAL   A 1 100 ? 12.490 -10.922 -18.539 1.00 27.57 ? 435 VAL   B CG1  1 
ATOM   823 C CG2  . VAL   A 1 100 ? 11.811 -11.177 -20.953 1.00 28.30 ? 435 VAL   B CG2  1 
ATOM   824 N N    . SER   A 1 101 ? 11.058 -7.950  -17.587 1.00 25.51 ? 436 SER   B N    1 
ATOM   825 C CA   . SER   A 1 101 ? 11.301 -7.018  -16.500 1.00 21.76 ? 436 SER   B CA   1 
ATOM   826 C C    . SER   A 1 101 ? 11.594 -7.806  -15.231 1.00 28.75 ? 436 SER   B C    1 
ATOM   827 O O    . SER   A 1 101 ? 10.733 -8.543  -14.745 1.00 24.17 ? 436 SER   B O    1 
ATOM   828 C CB   . SER   A 1 101 ? 10.078 -6.105  -16.298 1.00 24.32 ? 436 SER   B CB   1 
ATOM   829 O OG   . SER   A 1 101 ? 10.294 -5.138  -15.276 1.00 27.94 ? 436 SER   B OG   1 
ATOM   830 N N    . THR   A 1 102 ? 12.804 -7.663  -14.706 1.00 28.97 ? 437 THR   B N    1 
ATOM   831 C CA   . THR   A 1 102 ? 13.112 -8.192  -13.386 1.00 27.04 ? 437 THR   B CA   1 
ATOM   832 C C    . THR   A 1 102 ? 12.876 -7.079  -12.370 1.00 24.60 ? 437 THR   B C    1 
ATOM   833 O O    . THR   A 1 102 ? 13.445 -5.991  -12.487 1.00 31.46 ? 437 THR   B O    1 
ATOM   834 C CB   . THR   A 1 102 ? 14.537 -8.721  -13.286 1.00 28.97 ? 437 THR   B CB   1 
ATOM   835 O OG1  . THR   A 1 102 ? 14.775 -9.646  -14.353 1.00 29.29 ? 437 THR   B OG1  1 
ATOM   836 C CG2  . THR   A 1 102 ? 14.694 -9.473  -11.968 1.00 26.68 ? 437 THR   B CG2  1 
ATOM   837 N N    . ASN   A 1 103 ? 12.021 -7.357  -11.393 1.00 27.31 ? 438 ASN   B N    1 
ATOM   838 C CA   . ASN   A 1 103 ? 11.472 -6.348  -10.500 1.00 25.09 ? 438 ASN   B CA   1 
ATOM   839 C C    . ASN   A 1 103 ? 11.954 -6.628  -9.082  1.00 23.35 ? 438 ASN   B C    1 
ATOM   840 O O    . ASN   A 1 103 ? 11.571 -7.639  -8.483  1.00 28.05 ? 438 ASN   B O    1 
ATOM   841 C CB   . ASN   A 1 103 ? 9.949  -6.365  -10.586 1.00 26.48 ? 438 ASN   B CB   1 
ATOM   842 C CG   . ASN   A 1 103 ? 9.460  -6.313  -12.012 1.00 26.50 ? 438 ASN   B CG   1 
ATOM   843 O OD1  . ASN   A 1 103 ? 9.886  -5.455  -12.808 1.00 26.34 ? 438 ASN   B OD1  1 
ATOM   844 N ND2  . ASN   A 1 103 ? 8.571  -7.239  -12.364 1.00 16.85 ? 438 ASN   B ND2  1 
ATOM   845 N N    . THR   A 1 104 ? 12.770 -5.725  -8.544  1.00 23.98 ? 439 THR   B N    1 
ATOM   846 C CA   . THR   A 1 104 ? 13.405 -5.899  -7.235  1.00 28.01 ? 439 THR   B CA   1 
ATOM   847 C C    . THR   A 1 104 ? 12.790 -4.981  -6.192  1.00 26.13 ? 439 THR   B C    1 
ATOM   848 O O    . THR   A 1 104 ? 12.697 -3.767  -6.410  1.00 29.46 ? 439 THR   B O    1 
ATOM   849 C CB   . THR   A 1 104 ? 14.896 -5.606  -7.321  1.00 26.49 ? 439 THR   B CB   1 
ATOM   850 O OG1  . THR   A 1 104 ? 15.455 -6.330  -8.424  1.00 36.76 ? 439 THR   B OG1  1 
ATOM   851 C CG2  . THR   A 1 104 ? 15.588 -6.005  -6.000  1.00 28.36 ? 439 THR   B CG2  1 
ATOM   852 N N    . VAL   A 1 105 ? 12.447 -5.549  -5.034  1.00 26.22 ? 440 VAL   B N    1 
ATOM   853 C CA   . VAL   A 1 105 ? 11.914 -4.757  -3.931  1.00 28.24 ? 440 VAL   B CA   1 
ATOM   854 C C    . VAL   A 1 105 ? 12.980 -3.813  -3.375  1.00 30.07 ? 440 VAL   B C    1 
ATOM   855 O O    . VAL   A 1 105 ? 14.139 -4.195  -3.161  1.00 33.75 ? 440 VAL   B O    1 
ATOM   856 C CB   . VAL   A 1 105 ? 11.351 -5.689  -2.843  1.00 33.37 ? 440 VAL   B CB   1 
ATOM   857 C CG1  . VAL   A 1 105 ? 10.787 -4.891  -1.659  1.00 28.15 ? 440 VAL   B CG1  1 
ATOM   858 C CG2  . VAL   A 1 105 ? 10.285 -6.572  -3.450  1.00 30.75 ? 440 VAL   B CG2  1 
ATOM   859 N N    . VAL   A 1 106 ? 12.572 -2.567  -3.144  1.00 34.84 ? 441 VAL   B N    1 
ATOM   860 C CA   . VAL   A 1 106 ? 13.362 -1.443  -2.603  1.00 47.68 ? 441 VAL   B CA   1 
ATOM   861 C C    . VAL   A 1 106 ? 14.838 -1.469  -2.912  1.00 48.76 ? 441 VAL   B C    1 
ATOM   862 O O    . VAL   A 1 106 ? 15.455 -0.404  -2.993  1.00 55.48 ? 441 VAL   B O    1 
ATOM   863 C CB   . VAL   A 1 106 ? 13.168 -1.304  -1.065  1.00 44.58 ? 441 VAL   B CB   1 
ATOM   864 C CG1  . VAL   A 1 106 ? 11.683 -1.280  -0.724  1.00 40.82 ? 441 VAL   B CG1  1 
ATOM   865 C CG2  . VAL   A 1 106 ? 13.928 -2.388  -0.297  1.00 38.19 ? 441 VAL   B CG2  1 
HETATM 866 C C14  B A1H3P B 2 .   ? 7.326  -0.989  -19.122 0.52 20.77 ? 501 A1H3P B C14  1 
HETATM 867 C C11  B A1H3P B 2 .   ? 6.494  -4.339  -12.723 0.52 25.10 ? 501 A1H3P B C11  1 
HETATM 868 C C13  B A1H3P B 2 .   ? 7.089  -0.963  -17.759 0.52 20.85 ? 501 A1H3P B C13  1 
HETATM 869 C C01  B A1H3P B 2 .   ? 6.963  -2.621  -22.116 0.52 23.25 ? 501 A1H3P B C01  1 
HETATM 870 C C02  B A1H3P B 2 .   ? 8.195  -2.220  -21.253 0.52 22.58 ? 501 A1H3P B C02  1 
HETATM 871 C C03  B A1H3P B 2 .   ? 7.892  -2.162  -19.732 0.52 19.86 ? 501 A1H3P B C03  1 
HETATM 872 C C04  B A1H3P B 2 .   ? 8.202  -3.265  -18.931 0.52 20.40 ? 501 A1H3P B C04  1 
HETATM 873 C C05  B A1H3P B 2 .   ? 7.961  -3.237  -17.552 0.52 19.47 ? 501 A1H3P B C05  1 
HETATM 874 C C06  B A1H3P B 2 .   ? 7.394  -2.101  -16.955 0.52 19.65 ? 501 A1H3P B C06  1 
HETATM 875 C C08  B A1H3P B 2 .   ? 7.163  -3.272  -14.897 0.52 19.72 ? 501 A1H3P B C08  1 
HETATM 876 C C09  B A1H3P B 2 .   ? 6.333  -3.103  -13.577 0.52 22.63 ? 501 A1H3P B C09  1 
HETATM 877 C C15  B A1H3P B 2 .   ? 6.879  0.340   -19.599 0.52 21.39 ? 501 A1H3P B C15  1 
HETATM 878 C C16  B A1H3P B 2 .   ? 6.418  1.051   -18.482 0.52 22.03 ? 501 A1H3P B C16  1 
HETATM 879 F F10  B A1H3P B 2 .   ? 5.011  -2.977  -13.878 0.52 23.08 ? 501 A1H3P B F10  1 
HETATM 880 O O07  B A1H3P B 2 .   ? 7.137  -2.041  -15.573 0.52 19.72 ? 501 A1H3P B O07  1 
HETATM 881 O O12  B A1H3P B 2 .   ? 6.825  -3.901  -11.431 0.52 20.91 ? 501 A1H3P B O12  1 
HETATM 882 O O17  B A1H3P B 2 .   ? 6.557  0.259   -17.399 0.52 20.77 ? 501 A1H3P B O17  1 
HETATM 883 H H111 B A1H3P B 2 .   ? 7.296  -4.970  -13.125 0.52 28.16 ? 501 A1H3P B H111 1 
HETATM 884 H H112 B A1H3P B 2 .   ? 5.555  -4.905  -12.702 0.52 28.16 ? 501 A1H3P B H112 1 
HETATM 885 H H013 B A1H3P B 2 .   ? 7.290  -3.279  -22.940 0.52 25.94 ? 501 A1H3P B H013 1 
HETATM 886 H H012 B A1H3P B 2 .   ? 6.496  -1.713  -22.535 0.52 25.94 ? 501 A1H3P B H012 1 
HETATM 887 H H011 B A1H3P B 2 .   ? 6.231  -3.155  -21.487 0.52 25.94 ? 501 A1H3P B H011 1 
HETATM 888 H H021 B A1H3P B 2 .   ? 8.553  -1.204  -21.587 0.52 25.14 ? 501 A1H3P B H021 1 
HETATM 889 H H022 B A1H3P B 2 .   ? 9.016  -2.973  -21.427 0.52 25.14 ? 501 A1H3P B H022 1 
HETATM 890 H H041 B A1H3P B 2 .   ? 8.636  -4.158  -19.386 0.52 22.53 ? 501 A1H3P B H041 1 
HETATM 891 H H051 B A1H3P B 2 .   ? 8.212  -4.087  -16.952 0.52 21.40 ? 501 A1H3P B H051 1 
HETATM 892 H H082 B A1H3P B 2 .   ? 8.206  -3.544  -14.653 0.52 21.70 ? 501 A1H3P B H082 1 
HETATM 893 H H081 B A1H3P B 2 .   ? 6.710  -4.057  -15.529 0.52 21.70 ? 501 A1H3P B H081 1 
HETATM 894 H H091 B A1H3P B 2 .   ? 6.690  -2.224  -13.049 0.52 25.19 ? 501 A1H3P B H091 1 
HETATM 895 H H151 B A1H3P B 2 .   ? 6.903  0.695   -20.615 0.52 23.72 ? 501 A1H3P B H151 1 
HETATM 896 H H161 B A1H3P B 2 .   ? 6.014  2.076   -18.488 0.52 24.47 ? 501 A1H3P B H161 1 
HETATM 897 H H121 B A1H3P B 2 .   ? 7.636  -3.435  -11.430 0.52 23.13 ? 501 A1H3P B H121 1 
HETATM 898 C C01  A A1H3Q C 3 .   ? 6.877  -1.999  -22.027 0.48 19.87 ? 502 A1H3Q B C01  1 
HETATM 899 C C02  A A1H3Q C 3 .   ? 8.165  -2.009  -21.188 0.48 22.01 ? 502 A1H3Q B C02  1 
HETATM 900 C C03  A A1H3Q C 3 .   ? 7.826  -2.001  -19.703 0.48 19.96 ? 502 A1H3Q B C03  1 
HETATM 901 C C04  A A1H3Q C 3 .   ? 8.062  -3.158  -18.913 0.48 20.56 ? 502 A1H3Q B C04  1 
HETATM 902 C C05  A A1H3Q C 3 .   ? 7.770  -3.154  -17.561 0.48 19.72 ? 502 A1H3Q B C05  1 
HETATM 903 C C06  A A1H3Q C 3 .   ? 7.238  -2.006  -16.954 0.48 19.59 ? 502 A1H3Q B C06  1 
HETATM 904 C C08  A A1H3Q C 3 .   ? 7.373  -2.858  -14.617 0.48 19.68 ? 502 A1H3Q B C08  1 
HETATM 905 C C09  A A1H3Q C 3 .   ? 6.132  -3.348  -13.790 0.48 22.70 ? 502 A1H3Q B C09  1 
HETATM 906 C C11  A A1H3Q C 3 .   ? 6.596  -3.886  -12.439 0.48 22.00 ? 502 A1H3Q B C11  1 
HETATM 907 C C13  A A1H3Q C 3 .   ? 7.019  -0.857  -17.740 0.48 21.34 ? 502 A1H3Q B C13  1 
HETATM 908 C C14  A A1H3Q C 3 .   ? 7.306  -0.863  -19.097 0.48 20.47 ? 502 A1H3Q B C14  1 
HETATM 909 C C15  A A1H3Q C 3 .   ? 6.950  0.440   -19.535 0.48 21.53 ? 502 A1H3Q B C15  1 
HETATM 910 C C16  A A1H3Q C 3 .   ? 6.489  1.132   -18.453 0.48 22.02 ? 502 A1H3Q B C16  1 
HETATM 911 F F10  A A1H3Q C 3 .   ? 5.259  -2.316  -13.624 0.48 24.97 ? 502 A1H3Q B F10  1 
HETATM 912 O O07  A A1H3Q C 3 .   ? 6.894  -1.902  -15.537 0.48 20.22 ? 502 A1H3Q B O07  1 
HETATM 913 O O12  A A1H3Q C 3 .   ? 6.421  -5.298  -12.457 0.48 25.76 ? 502 A1H3Q B O12  1 
HETATM 914 O O17  A A1H3Q C 3 .   ? 6.546  0.331   -17.395 0.48 20.48 ? 502 A1H3Q B O17  1 
HETATM 915 H H012 A A1H3Q C 3 .   ? 7.094  -2.386  -23.038 0.48 21.75 ? 502 A1H3Q B H012 1 
HETATM 916 H H013 A A1H3Q C 3 .   ? 6.495  -0.966  -22.101 0.48 21.75 ? 502 A1H3Q B H013 1 
HETATM 917 H H011 A A1H3Q C 3 .   ? 6.119  -2.638  -21.542 0.48 21.75 ? 502 A1H3Q B H011 1 
HETATM 918 H H021 A A1H3Q C 3 .   ? 8.762  -1.119  -21.428 0.48 24.31 ? 502 A1H3Q B H021 1 
HETATM 919 H H022 A A1H3Q C 3 .   ? 8.745  -2.911  -21.422 0.48 24.31 ? 502 A1H3Q B H022 1 
HETATM 920 H H041 A A1H3Q C 3 .   ? 8.477  -4.052  -19.377 0.48 22.58 ? 502 A1H3Q B H041 1 
HETATM 921 H H051 A A1H3Q C 3 .   ? 7.951  -4.034  -16.977 0.48 21.57 ? 502 A1H3Q B H051 1 
HETATM 922 H H082 A A1H3Q C 3 .   ? 8.104  -2.409  -13.961 0.48 21.52 ? 502 A1H3Q B H082 1 
HETATM 923 H H081 A A1H3Q C 3 .   ? 7.822  -3.688  -15.141 0.48 21.52 ? 502 A1H3Q B H081 1 
HETATM 924 H H091 A A1H3Q C 3 .   ? 5.629  -4.145  -14.324 0.48 25.15 ? 502 A1H3Q B H091 1 
HETATM 925 H H112 A A1H3Q C 3 .   ? 6.003  -3.452  -11.643 0.48 24.31 ? 502 A1H3Q B H112 1 
HETATM 926 H H111 A A1H3Q C 3 .   ? 7.640  -3.646  -12.282 0.48 24.31 ? 502 A1H3Q B H111 1 
HETATM 927 H H151 A A1H3Q C 3 .   ? 7.031  0.818   -20.552 0.48 23.75 ? 502 A1H3Q B H151 1 
HETATM 928 H H161 A A1H3Q C 3 .   ? 6.142  2.147   -18.458 0.48 24.33 ? 502 A1H3Q B H161 1 
HETATM 929 H H121 A A1H3Q C 3 .   ? 6.761  -5.656  -13.271 0.48 28.82 ? 502 A1H3Q B H121 1 
HETATM 930 O O    . HOH   D 4 .   ? 5.508  -5.396  -9.878  0.78 23.80 ? 601 HOH   B O    1 
HETATM 931 O O    . HOH   D 4 .   ? 16.574 -3.641  -24.166 1.00 25.33 ? 602 HOH   B O    1 
HETATM 932 O O    . HOH   D 4 .   ? 7.874  11.084  -19.676 1.00 23.89 ? 603 HOH   B O    1 
HETATM 933 O O    . HOH   D 4 .   ? 5.195  11.450  -13.671 1.00 22.29 ? 604 HOH   B O    1 
HETATM 934 O O    . HOH   D 4 .   ? 14.871 -8.830  -16.992 1.00 31.68 ? 605 HOH   B O    1 
HETATM 935 O O    . HOH   D 4 .   ? 8.514  10.926  -13.381 1.00 26.30 ? 606 HOH   B O    1 
HETATM 936 O O    . HOH   D 4 .   ? -2.125 -18.098 -11.297 1.00 31.34 ? 607 HOH   B O    1 
HETATM 937 O O    . HOH   D 4 .   ? 9.554  11.019  -9.140  1.00 40.23 ? 608 HOH   B O    1 
HETATM 938 O O    . HOH   D 4 .   ? 4.126  -6.838  -27.823 1.00 24.19 ? 609 HOH   B O    1 
HETATM 939 O O    . HOH   D 4 .   ? -4.919 -19.401 -8.804  1.00 25.41 ? 610 HOH   B O    1 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
1   N N   . MET   A 3   ? 0.6640 0.6165 0.5553 0.0758  -0.0580 0.0064  338 MET   B N   
2   C CA  . MET   A 3   ? 0.5039 0.4810 0.4180 0.0765  -0.0578 0.0007  338 MET   B CA  
3   C C   . MET   A 3   ? 0.4560 0.4409 0.3854 0.0719  -0.0494 -0.0005 338 MET   B C   
4   O O   . MET   A 3   ? 0.4626 0.4608 0.4044 0.0655  -0.0451 -0.0032 338 MET   B O   
5   C CB  . MET   A 3   ? 0.5077 0.4961 0.4291 0.0878  -0.0675 -0.0022 338 MET   B CB  
6   C CG  . MET   A 3   ? 0.7144 0.7130 0.6361 0.0880  -0.0747 -0.0046 338 MET   B CG  
7   S SD  . MET   A 3   ? 1.1369 1.1537 1.0697 0.1007  -0.0876 -0.0084 338 MET   B SD  
8   C CE  . MET   A 3   ? 0.4913 0.4817 0.3945 0.1078  -0.0983 -0.0040 338 MET   B CE  
9   N N   . GLU   A 4   ? 0.4725 0.4473 0.3995 0.0744  -0.0474 0.0015  339 GLU   B N   
10  C CA  . GLU   A 4   ? 0.4241 0.4081 0.3659 0.0707  -0.0408 -0.0003 339 GLU   B CA  
11  C C   . GLU   A 4   ? 0.4378 0.4046 0.3715 0.0701  -0.0380 0.0029  339 GLU   B C   
12  O O   . GLU   A 4   ? 0.4380 0.3861 0.3559 0.0742  -0.0423 0.0060  339 GLU   B O   
13  C CB  . GLU   A 4   ? 0.4012 0.4060 0.3598 0.0770  -0.0431 -0.0049 339 GLU   B CB  
14  C CG  . GLU   A 4   ? 0.4390 0.4410 0.3933 0.0898  -0.0504 -0.0059 339 GLU   B CG  
15  C CD  . GLU   A 4   ? 0.5245 0.5526 0.4979 0.0961  -0.0519 -0.0112 339 GLU   B CD  
16  O OE1 . GLU   A 4   ? 0.4380 0.4861 0.4258 0.0895  -0.0496 -0.0133 339 GLU   B OE1 
17  O OE2 . GLU   A 4   ? 0.4729 0.5016 0.4466 0.1075  -0.0552 -0.0133 339 GLU   B OE2 
18  N N   . TYR   A 5   ? 0.3615 0.3336 0.3056 0.0647  -0.0318 0.0020  340 TYR   B N   
19  C CA  . TYR   A 5   ? 0.3976 0.3551 0.3361 0.0633  -0.0297 0.0043  340 TYR   B CA  
20  C C   . TYR   A 5   ? 0.3752 0.3447 0.3278 0.0625  -0.0259 0.0012  340 TYR   B C   
21  O O   . TYR   A 5   ? 0.3475 0.3345 0.3133 0.0597  -0.0233 -0.0014 340 TYR   B O   
22  C CB  . TYR   A 5   ? 0.3764 0.3218 0.3067 0.0535  -0.0254 0.0089  340 TYR   B CB  
23  C CG  . TYR   A 5   ? 0.4272 0.3834 0.3705 0.0452  -0.0187 0.0078  340 TYR   B CG  
24  C CD1 . TYR   A 5   ? 0.4221 0.3747 0.3697 0.0418  -0.0161 0.0084  340 TYR   B CD1 
25  C CD2 . TYR   A 5   ? 0.4422 0.4099 0.3918 0.0413  -0.0158 0.0061  340 TYR   B CD2 
26  C CE1 . TYR   A 5   ? 0.4711 0.4324 0.4300 0.0352  -0.0112 0.0075  340 TYR   B CE1 
27  C CE2 . TYR   A 5   ? 0.4551 0.4303 0.4154 0.0351  -0.0106 0.0050  340 TYR   B CE2 
28  C CZ  . TYR   A 5   ? 0.4412 0.4136 0.4066 0.0323  -0.0085 0.0058  340 TYR   B CZ  
29  O OH  . TYR   A 5   ? 0.5434 0.5225 0.5191 0.0271  -0.0047 0.0047  340 TYR   B OH  
30  N N   . VAL   A 6   ? 0.3584 0.3166 0.3062 0.0650  -0.0262 0.0015  341 VAL   B N   
31  C CA  . VAL   A 6   ? 0.3856 0.3523 0.3429 0.0652  -0.0231 -0.0015 341 VAL   B CA  
32  C C   . VAL   A 6   ? 0.3683 0.3259 0.3248 0.0560  -0.0194 0.0012  341 VAL   B C   
33  O O   . VAL   A 6   ? 0.4159 0.3560 0.3615 0.0527  -0.0207 0.0048  341 VAL   B O   
34  C CB  . VAL   A 6   ? 0.3826 0.3441 0.3345 0.0765  -0.0267 -0.0044 341 VAL   B CB  
35  C CG1 . VAL   A 6   ? 0.3764 0.3387 0.3317 0.0748  -0.0229 -0.0063 341 VAL   B CG1 
36  C CG2 . VAL   A 6   ? 0.4232 0.4034 0.3833 0.0860  -0.0292 -0.0084 341 VAL   B CG2 
37  N N   . SER   A 7   ? 0.3363 0.3058 0.3042 0.0512  -0.0153 -0.0004 342 SER   B N   
38  C CA  . SER   A 7   ? 0.3449 0.3079 0.3137 0.0441  -0.0130 0.0012  342 SER   B CA  
39  C C   . SER   A 7   ? 0.2997 0.2688 0.2728 0.0460  -0.0116 -0.0017 342 SER   B C   
40  O O   . SER   A 7   ? 0.3945 0.3786 0.3744 0.0494  -0.0103 -0.0045 342 SER   B O   
41  C CB  . SER   A 7   ? 0.3267 0.2961 0.3035 0.0354  -0.0096 0.0028  342 SER   B CB  
42  O OG  . SER   A 7   ? 0.2797 0.2644 0.2657 0.0352  -0.0082 0.0005  342 SER   B OG  
43  N N   . ARG   A 8   ? 0.3404 0.2977 0.3084 0.0436  -0.0121 -0.0009 343 ARG   B N   
44  C CA  . ARG   A 8   ? 0.2799 0.2417 0.2504 0.0431  -0.0104 -0.0030 343 ARG   B CA  
45  C C   . ARG   A 8   ? 0.2368 0.1993 0.2137 0.0338  -0.0091 -0.0008 343 ARG   B C   
46  O O   . ARG   A 8   ? 0.2810 0.2366 0.2580 0.0288  -0.0101 0.0019  343 ARG   B O   
47  C CB  . ARG   A 8   ? 0.3913 0.3381 0.3499 0.0475  -0.0129 -0.0046 343 ARG   B CB  
48  C CG  . ARG   A 8   ? 0.5647 0.5069 0.5146 0.0589  -0.0151 -0.0078 343 ARG   B CG  
49  C CD  . ARG   A 8   ? 0.6211 0.5444 0.5570 0.0621  -0.0181 -0.0096 343 ARG   B CD  
50  N NE  . ARG   A 8   ? 0.7321 0.6375 0.6547 0.0705  -0.0234 -0.0106 343 ARG   B NE  
51  C CZ  . ARG   A 8   ? 0.8072 0.6876 0.7160 0.0681  -0.0287 -0.0087 343 ARG   B CZ  
52  N NH1 . ARG   A 8   ? 0.6843 0.5572 0.5927 0.0577  -0.0292 -0.0061 343 ARG   B NH1 
53  N NH2 . ARG   A 8   ? 0.8336 0.6957 0.7286 0.0761  -0.0343 -0.0094 343 ARG   B NH2 
54  N N   . HIS   A 9   ? 0.2329 0.2038 0.2145 0.0317  -0.0071 -0.0020 344 HIS   B N   
55  C CA  . HIS   A 9   ? 0.2513 0.2225 0.2385 0.0243  -0.0071 -0.0002 344 HIS   B CA  
56  C C   . HIS   A 9   ? 0.2604 0.2279 0.2428 0.0231  -0.0075 -0.0009 344 HIS   B C   
57  O O   . HIS   A 9   ? 0.2742 0.2466 0.2526 0.0270  -0.0054 -0.0030 344 HIS   B O   
58  C CB  . HIS   A 9   ? 0.2340 0.2175 0.2307 0.0212  -0.0051 -0.0002 344 HIS   B CB  
59  C CG  . HIS   A 9   ? 0.2186 0.2053 0.2184 0.0221  -0.0049 0.0000  344 HIS   B CG  
60  N ND1 . HIS   A 9   ? 0.2062 0.1923 0.2108 0.0181  -0.0048 0.0011  344 HIS   B ND1 
61  C CD2 . HIS   A 9   ? 0.2223 0.2123 0.2199 0.0269  -0.0050 -0.0009 344 HIS   B CD2 
62  C CE1 . HIS   A 9   ? 0.2494 0.2381 0.2534 0.0199  -0.0041 0.0010  344 HIS   B CE1 
63  N NE2 . HIS   A 9   ? 0.2594 0.2497 0.2589 0.0250  -0.0048 0.0001  344 HIS   B NE2 
64  N N   . ALA   A 10  ? 0.2805 0.2404 0.2633 0.0179  -0.0101 0.0009  345 ALA   B N   
65  C CA  . ALA   A 10  ? 0.3153 0.2717 0.2932 0.0157  -0.0112 0.0009  345 ALA   B CA  
66  C C   . ALA   A 10  ? 0.3441 0.3114 0.3268 0.0131  -0.0084 0.0011  345 ALA   B C   
67  O O   . ALA   A 10  ? 0.2600 0.2363 0.2509 0.0123  -0.0067 0.0013  345 ALA   B O   
68  C CB  . ALA   A 10  ? 0.2643 0.2115 0.2434 0.0108  -0.0160 0.0029  345 ALA   B CB  
69  N N   . ILE   A 11  ? 0.2615 0.2266 0.2373 0.0108  -0.0083 0.0014  346 ILE   B N   
70  C CA  . ILE   A 11  ? 0.2866 0.2604 0.2645 0.0066  -0.0057 0.0024  346 ILE   B CA  
71  C C   . ILE   A 11  ? 0.2964 0.2683 0.2816 0.0014  -0.0089 0.0047  346 ILE   B C   
72  O O   . ILE   A 11  ? 0.2710 0.2475 0.2574 -0.0030 -0.0078 0.0059  346 ILE   B O   
73  C CB  . ILE   A 11  ? 0.3294 0.2994 0.2954 0.0043  -0.0047 0.0030  346 ILE   B CB  
74  C CG1 . ILE   A 11  ? 0.2804 0.2345 0.2399 0.0020  -0.0108 0.0046  346 ILE   B CG1 
75  C CG2 . ILE   A 11  ? 0.3624 0.3376 0.3209 0.0106  0.0000  -0.0004 346 ILE   B CG2 
76  C CD1 . ILE   A 11  ? 0.3428 0.2907 0.2895 -0.0021 -0.0113 0.0063  346 ILE   B CD1 
77  N N   . ASP   A 12  ? 0.2437 0.2087 0.2335 0.0017  -0.0130 0.0052  347 ASP   B N   
78  C CA  . ASP   A 12  ? 0.2847 0.2494 0.2828 -0.0007 -0.0158 0.0060  347 ASP   B CA  
79  C C   . ASP   A 12  ? 0.3360 0.3080 0.3432 0.0017  -0.0137 0.0045  347 ASP   B C   
80  O O   . ASP   A 12  ? 0.2409 0.2132 0.2546 0.0011  -0.0154 0.0042  347 ASP   B O   
81  C CB  . ASP   A 12  ? 0.2955 0.2513 0.2948 -0.0015 -0.0216 0.0071  347 ASP   B CB  
82  C CG  . ASP   A 12  ? 0.3692 0.3248 0.3727 0.0005  -0.0223 0.0065  347 ASP   B CG  
83  O OD1 . ASP   A 12  ? 0.3501 0.3091 0.3528 0.0028  -0.0186 0.0055  347 ASP   B OD1 
84  O OD2 . ASP   A 12  ? 0.3728 0.3244 0.3802 -0.0007 -0.0272 0.0072  347 ASP   B OD2 
85  N N   . GLY   A 13  ? 0.2672 0.2441 0.2736 0.0051  -0.0105 0.0033  348 GLY   B N   
86  C CA  . GLY   A 13  ? 0.2369 0.2196 0.2487 0.0072  -0.0086 0.0022  348 GLY   B CA  
87  C C   . GLY   A 13  ? 0.2617 0.2413 0.2750 0.0086  -0.0088 0.0027  348 GLY   B C   
88  O O   . GLY   A 13  ? 0.2683 0.2518 0.2834 0.0102  -0.0069 0.0021  348 GLY   B O   
89  N N   . LYS   A 14  ? 0.2743 0.2469 0.2863 0.0072  -0.0114 0.0039  349 LYS   B N   
90  C CA  . LYS   A 14  ? 0.3234 0.2938 0.3368 0.0065  -0.0114 0.0050  349 LYS   B CA  
91  C C   . LYS   A 14  ? 0.2868 0.2536 0.2918 0.0095  -0.0100 0.0051  349 LYS   B C   
92  O O   . LYS   A 14  ? 0.2742 0.2366 0.2713 0.0124  -0.0106 0.0043  349 LYS   B O   
93  C CB  . LYS   A 14  ? 0.3059 0.2693 0.3189 0.0034  -0.0155 0.0064  349 LYS   B CB  
94  C CG  . LYS   A 14  ? 0.4719 0.4360 0.4912 0.0013  -0.0191 0.0065  349 LYS   B CG  
95  C CD  . LYS   A 14  ? 0.5051 0.4684 0.5301 -0.0023 -0.0223 0.0079  349 LYS   B CD  
96  C CE  . LYS   A 14  ? 0.4651 0.4162 0.4781 -0.0035 -0.0248 0.0088  349 LYS   B CE  
97  N NZ  . LYS   A 14  ? 0.4605 0.4044 0.4628 -0.0012 -0.0264 0.0077  349 LYS   B NZ  
98  N N   . PHE   A 15  ? 0.2536 0.2210 0.2593 0.0089  -0.0084 0.0062  350 PHE   B N   
99  C CA  . PHE   A 15  ? 0.2278 0.1876 0.2236 0.0114  -0.0086 0.0072  350 PHE   B CA  
100 C C   . PHE   A 15  ? 0.2606 0.2071 0.2486 0.0100  -0.0124 0.0083  350 PHE   B C   
101 O O   . PHE   A 15  ? 0.2835 0.2274 0.2751 0.0043  -0.0141 0.0101  350 PHE   B O   
102 C CB  . PHE   A 15  ? 0.2334 0.1948 0.2296 0.0092  -0.0064 0.0091  350 PHE   B CB  
103 C CG  . PHE   A 15  ? 0.2460 0.2170 0.2453 0.0117  -0.0035 0.0075  350 PHE   B CG  
104 C CD1 . PHE   A 15  ? 0.2778 0.2473 0.2695 0.0162  -0.0037 0.0071  350 PHE   B CD1 
105 C CD2 . PHE   A 15  ? 0.2885 0.2690 0.2975 0.0098  -0.0013 0.0061  350 PHE   B CD2 
106 C CE1 . PHE   A 15  ? 0.2770 0.2544 0.2704 0.0180  -0.0021 0.0055  350 PHE   B CE1 
107 C CE2 . PHE   A 15  ? 0.3080 0.2950 0.3177 0.0120  0.0007  0.0041  350 PHE   B CE2 
108 C CZ  . PHE   A 15  ? 0.2967 0.2823 0.2984 0.0155  0.0002  0.0040  350 PHE   B CZ  
109 N N   . VAL   A 16  ? 0.2747 0.2132 0.2522 0.0154  -0.0139 0.0068  351 VAL   B N   
110 C CA  . VAL   A 16  ? 0.2766 0.1986 0.2430 0.0152  -0.0182 0.0073  351 VAL   B CA  
111 C C   . VAL   A 16  ? 0.3973 0.3072 0.3515 0.0196  -0.0200 0.0078  351 VAL   B C   
112 O O   . VAL   A 16  ? 0.3469 0.2390 0.2897 0.0188  -0.0244 0.0086  351 VAL   B O   
113 C CB  . VAL   A 16  ? 0.2720 0.1911 0.2332 0.0187  -0.0196 0.0042  351 VAL   B CB  
114 C CG1 . VAL   A 16  ? 0.2519 0.1789 0.2224 0.0136  -0.0193 0.0047  351 VAL   B CG1 
115 C CG2 . VAL   A 16  ? 0.2814 0.2082 0.2403 0.0272  -0.0166 0.0009  351 VAL   B CG2 
116 N N   . PHE   A 17  ? 0.3866 0.3035 0.3417 0.0242  -0.0177 0.0075  352 PHE   B N   
117 C CA  . PHE   A 17  ? 0.4381 0.3421 0.3809 0.0282  -0.0204 0.0087  352 PHE   B CA  
118 C C   . PHE   A 17  ? 0.4389 0.3537 0.3860 0.0294  -0.0177 0.0096  352 PHE   B C   
119 O O   . PHE   A 17  ? 0.3296 0.2612 0.2869 0.0314  -0.0146 0.0073  352 PHE   B O   
120 C CB  . PHE   A 17  ? 0.5465 0.4419 0.4790 0.0388  -0.0236 0.0049  352 PHE   B CB  
121 C CG  . PHE   A 17  ? 0.6365 0.5191 0.5565 0.0457  -0.0274 0.0055  352 PHE   B CG  
122 C CD1 . PHE   A 17  ? 0.6351 0.5298 0.5586 0.0531  -0.0265 0.0038  352 PHE   B CD1 
123 C CD2 . PHE   A 17  ? 0.6076 0.4651 0.5117 0.0441  -0.0330 0.0080  352 PHE   B CD2 
124 C CE1 . PHE   A 17  ? 0.6706 0.5524 0.5818 0.0604  -0.0314 0.0045  352 PHE   B CE1 
125 C CE2 . PHE   A 17  ? 0.6839 0.5261 0.5741 0.0507  -0.0377 0.0090  352 PHE   B CE2 
126 C CZ  . PHE   A 17  ? 0.6305 0.4850 0.5242 0.0595  -0.0371 0.0072  352 PHE   B CZ  
127 N N   . VAL   A 18  ? 0.3750 0.2786 0.3126 0.0273  -0.0193 0.0133  353 VAL   B N   
128 C CA  . VAL   A 18  ? 0.4804 0.3907 0.4179 0.0281  -0.0174 0.0146  353 VAL   B CA  
129 C C   . VAL   A 18  ? 0.4779 0.3692 0.3977 0.0326  -0.0226 0.0169  353 VAL   B C   
130 O O   . VAL   A 18  ? 0.5787 0.4520 0.4874 0.0269  -0.0251 0.0210  353 VAL   B O   
131 C CB  . VAL   A 18  ? 0.5083 0.4259 0.4523 0.0182  -0.0127 0.0177  353 VAL   B CB  
132 C CG1 . VAL   A 18  ? 0.4515 0.3692 0.3884 0.0183  -0.0114 0.0198  353 VAL   B CG1 
133 C CG2 . VAL   A 18  ? 0.3815 0.3176 0.3423 0.0165  -0.0087 0.0146  353 VAL   B CG2 
134 N N   . ASP   A 19  ? 0.5062 0.4007 0.4231 0.0424  -0.0251 0.0145  354 ASP   B N   
135 C CA  . ASP   A 19  ? 0.6055 0.4793 0.5041 0.0477  -0.0315 0.0168  354 ASP   B CA  
136 C C   . ASP   A 19  ? 0.5709 0.4385 0.4607 0.0401  -0.0304 0.0225  354 ASP   B C   
137 O O   . ASP   A 19  ? 0.5370 0.4188 0.4359 0.0327  -0.0243 0.0235  354 ASP   B O   
138 C CB  . ASP   A 19  ? 0.6168 0.4954 0.5146 0.0618  -0.0359 0.0124  354 ASP   B CB  
139 C CG  . ASP   A 19  ? 0.6103 0.5079 0.5165 0.0634  -0.0342 0.0113  354 ASP   B CG  
140 O OD1 . ASP   A 19  ? 0.5352 0.4460 0.4483 0.0730  -0.0364 0.0069  354 ASP   B OD1 
141 O OD2 . ASP   A 19  ? 0.6693 0.5687 0.5745 0.0551  -0.0310 0.0148  354 ASP   B OD2 
142 N N   . GLN   A 20  ? 0.7307 0.5754 0.6009 0.0423  -0.0364 0.0262  355 GLN   B N   
143 C CA  . GLN   A 20  ? 0.7081 0.5433 0.5659 0.0334  -0.0353 0.0327  355 GLN   B CA  
144 C C   . GLN   A 20  ? 0.6086 0.4557 0.4664 0.0367  -0.0341 0.0323  355 GLN   B C   
145 O O   . GLN   A 20  ? 0.5770 0.4217 0.4267 0.0284  -0.0307 0.0369  355 GLN   B O   
146 C CB  . GLN   A 20  ? 0.7651 0.5678 0.5994 0.0332  -0.0430 0.0376  355 GLN   B CB  
147 C CG  . GLN   A 20  ? 0.8715 0.6615 0.6953 0.0490  -0.0523 0.0343  355 GLN   B CG  
148 C CD  . GLN   A 20  ? 1.1046 0.8584 0.9037 0.0494  -0.0611 0.0387  355 GLN   B CD  
149 O OE1 . GLN   A 20  ? 1.0829 0.8208 0.8715 0.0357  -0.0602 0.0452  355 GLN   B OE1 
150 N NE2 . GLN   A 20  ? 1.0239 0.7647 0.8141 0.0650  -0.0700 0.0347  355 GLN   B NE2 
151 N N   . ARG   A 21  ? 0.5153 0.3771 0.3828 0.0476  -0.0363 0.0265  356 ARG   B N   
152 C CA  . ARG   A 21  ? 0.5475 0.4230 0.4174 0.0495  -0.0354 0.0253  356 ARG   B CA  
153 C C   . ARG   A 21  ? 0.5085 0.4029 0.3919 0.0405  -0.0265 0.0243  356 ARG   B C   
154 O O   . ARG   A 21  ? 0.5274 0.4287 0.4085 0.0395  -0.0250 0.0241  356 ARG   B O   
155 C CB  . ARG   A 21  ? 0.5588 0.4479 0.4385 0.0620  -0.0402 0.0193  356 ARG   B CB  
156 C CG  . ARG   A 21  ? 0.5372 0.4104 0.4029 0.0739  -0.0502 0.0194  356 ARG   B CG  
157 C CD  . ARG   A 21  ? 0.4923 0.3853 0.3715 0.0860  -0.0542 0.0130  356 ARG   B CD  
158 N NE  . ARG   A 21  ? 0.6059 0.5111 0.5005 0.0887  -0.0507 0.0083  356 ARG   B NE  
159 C CZ  . ARG   A 21  ? 0.5298 0.4575 0.4408 0.0964  -0.0509 0.0024  356 ARG   B CZ  
160 N NH1 . ARG   A 21  ? 0.4621 0.4045 0.3787 0.1021  -0.0552 0.0002  356 ARG   B NH1 
161 N NH2 . ARG   A 21  ? 0.5388 0.4750 0.4603 0.0976  -0.0469 -0.0011 356 ARG   B NH2 
162 N N   . ALA   A 22  ? 0.4629 0.3646 0.3592 0.0346  -0.0212 0.0234  357 ALA   B N   
163 C CA  . ALA   A 22  ? 0.4905 0.4100 0.4006 0.0284  -0.0138 0.0214  357 ALA   B CA  
164 C C   . ALA   A 22  ? 0.4885 0.4055 0.3900 0.0201  -0.0087 0.0254  357 ALA   B C   
165 O O   . ALA   A 22  ? 0.4493 0.3794 0.3563 0.0186  -0.0041 0.0230  357 ALA   B O   
166 C CB  . ALA   A 22  ? 0.3296 0.2557 0.2543 0.0247  -0.0107 0.0198  357 ALA   B CB  
167 N N   . THR   A 23  ? 0.4364 0.3366 0.3235 0.0144  -0.0092 0.0315  358 THR   B N   
168 C CA  . THR   A 23  ? 0.4842 0.3848 0.3641 0.0048  -0.0026 0.0357  358 THR   B CA  
169 C C   . THR   A 23  ? 0.4907 0.3910 0.3576 0.0077  -0.0028 0.0358  358 THR   B C   
170 O O   . THR   A 23  ? 0.4166 0.3285 0.2852 0.0036  0.0043  0.0348  358 THR   B O   
171 C CB  . THR   A 23  ? 0.5524 0.4336 0.4179 -0.0038 -0.0037 0.0431  358 THR   B CB  
172 O OG1 . THR   A 23  ? 0.5800 0.4626 0.4580 -0.0078 -0.0035 0.0428  358 THR   B OG1 
173 C CG2 . THR   A 23  ? 0.5535 0.4381 0.4116 -0.0146 0.0043  0.0479  358 THR   B CG2 
174 N N   . ALA   A 24  ? 0.5299 0.4172 0.3834 0.0155  -0.0113 0.0364  359 ALA   B N   
175 C CA  . ALA   A 24  ? 0.5815 0.4671 0.4210 0.0184  -0.0130 0.0365  359 ALA   B CA  
176 C C   . ALA   A 24  ? 0.4920 0.3985 0.3457 0.0215  -0.0100 0.0296  359 ALA   B C   
177 O O   . ALA   A 24  ? 0.5965 0.5055 0.4408 0.0200  -0.0072 0.0292  359 ALA   B O   
178 C CB  . ALA   A 24  ? 0.6525 0.5223 0.4781 0.0280  -0.0245 0.0375  359 ALA   B CB  
179 N N   . ILE   A 25  ? 0.4250 0.3449 0.2993 0.0254  -0.0105 0.0243  360 ILE   B N   
180 C CA  . ILE   A 25  ? 0.4992 0.4361 0.3861 0.0283  -0.0095 0.0179  360 ILE   B CA  
181 C C   . ILE   A 25  ? 0.4581 0.4068 0.3561 0.0222  -0.0005 0.0156  360 ILE   B C   
182 O O   . ILE   A 25  ? 0.4668 0.4230 0.3646 0.0223  0.0020  0.0118  360 ILE   B O   
183 C CB  . ILE   A 25  ? 0.4428 0.3881 0.3449 0.0348  -0.0148 0.0138  360 ILE   B CB  
184 C CG1 . ILE   A 25  ? 0.3724 0.3097 0.2650 0.0431  -0.0242 0.0146  360 ILE   B CG1 
185 C CG2 . ILE   A 25  ? 0.4443 0.4062 0.3607 0.0346  -0.0131 0.0078  360 ILE   B CG2 
186 C CD1 . ILE   A 25  ? 0.4925 0.4408 0.4001 0.0499  -0.0286 0.0104  360 ILE   B CD1 
187 N N   . LEU   A 26  ? 0.3606 0.3110 0.2685 0.0177  0.0035  0.0172  361 LEU   B N   
188 C CA  . LEU   A 26  ? 0.3967 0.3600 0.3187 0.0135  0.0108  0.0145  361 LEU   B CA  
189 C C   . LEU   A 26  ? 0.3868 0.3502 0.3038 0.0058  0.0184  0.0184  361 LEU   B C   
190 O O   . LEU   A 26  ? 0.3775 0.3538 0.3064 0.0035  0.0248  0.0156  361 LEU   B O   
191 C CB  . LEU   A 26  ? 0.3899 0.3578 0.3289 0.0136  0.0096  0.0132  361 LEU   B CB  
192 C CG  . LEU   A 26  ? 0.4003 0.3689 0.3452 0.0197  0.0031  0.0105  361 LEU   B CG  
193 C CD1 . LEU   A 26  ? 0.3271 0.2979 0.2848 0.0186  0.0029  0.0101  361 LEU   B CD1 
194 C CD2 . LEU   A 26  ? 0.3127 0.2908 0.2627 0.0225  0.0025  0.0054  361 LEU   B CD2 
195 N N   . ALA   A 27  ? 0.4126 0.3625 0.3134 0.0017  0.0177  0.0249  362 ALA   B N   
196 C CA  . ALA   A 27  ? 0.3902 0.3408 0.2863 -0.0079 0.0253  0.0297  362 ALA   B CA  
197 C C   . ALA   A 27  ? 0.4197 0.3756 0.3316 -0.0139 0.0273  0.0313  362 ALA   B C   
198 O O   . ALA   A 27  ? 0.4550 0.4113 0.3643 -0.0235 0.0323  0.0364  362 ALA   B O   
199 C CB  . ALA   A 27  ? 0.4539 0.4191 0.3509 -0.0089 0.0340  0.0263  362 ALA   B CB  
200 N N   . TYR   A 28  ? 0.3901 0.3508 0.3181 -0.0093 0.0234  0.0272  363 TYR   B N   
201 C CA  . TYR   A 28  ? 0.3459 0.3096 0.2873 -0.0143 0.0234  0.0285  363 TYR   B CA  
202 C C   . TYR   A 28  ? 0.3714 0.3150 0.3008 -0.0171 0.0170  0.0339  363 TYR   B C   
203 O O   . TYR   A 28  ? 0.4249 0.3556 0.3440 -0.0102 0.0105  0.0335  363 TYR   B O   
204 C CB  . TYR   A 28  ? 0.2948 0.2668 0.2533 -0.0083 0.0204  0.0228  363 TYR   B CB  
205 C CG  . TYR   A 28  ? 0.3303 0.3190 0.3019 -0.0050 0.0246  0.0170  363 TYR   B CG  
206 C CD1 . TYR   A 28  ? 0.3256 0.3284 0.3097 -0.0089 0.0305  0.0161  363 TYR   B CD1 
207 C CD2 . TYR   A 28  ? 0.3030 0.2931 0.2752 0.0024  0.0217  0.0121  363 TYR   B CD2 
208 C CE1 . TYR   A 28  ? 0.2920 0.3080 0.2871 -0.0041 0.0334  0.0100  363 TYR   B CE1 
209 C CE2 . TYR   A 28  ? 0.3458 0.3471 0.3274 0.0054  0.0243  0.0068  363 TYR   B CE2 
210 C CZ  . TYR   A 28  ? 0.3088 0.3219 0.3012 0.0029  0.0300  0.0055  363 TYR   B CZ  
211 O OH  . TYR   A 28  ? 0.4266 0.4485 0.4274 0.0076  0.0315  -0.0006 363 TYR   B OH  
212 N N   . LEU   A 29  ? 0.3776 0.3187 0.3088 -0.0268 0.0184  0.0384  364 LEU   B N   
213 C CA  . LEU   A 29  ? 0.3203 0.2412 0.2427 -0.0287 0.0110  0.0419  364 LEU   B CA  
214 C C   . LEU   A 29  ? 0.3130 0.2372 0.2491 -0.0227 0.0065  0.0369  364 LEU   B C   
215 O O   . LEU   A 29  ? 0.3885 0.3307 0.3419 -0.0203 0.0097  0.0324  364 LEU   B O   
216 C CB  . LEU   A 29  ? 0.3552 0.2718 0.2751 -0.0426 0.0130  0.0484  364 LEU   B CB  
217 C CG  . LEU   A 29  ? 0.3504 0.2624 0.2542 -0.0506 0.0180  0.0546  364 LEU   B CG  
218 C CD1 . LEU   A 29  ? 0.3803 0.2955 0.2876 -0.0665 0.0217  0.0607  364 LEU   B CD1 
219 C CD2 . LEU   A 29  ? 0.4523 0.3368 0.3301 -0.0465 0.0107  0.0582  364 LEU   B CD2 
220 N N   . PRO   A 30  ? 0.3170 0.2228 0.2441 -0.0196 -0.0010 0.0376  365 PRO   B N   
221 C CA  . PRO   A 30  ? 0.2978 0.2065 0.2357 -0.0141 -0.0046 0.0328  365 PRO   B CA  
222 C C   . PRO   A 30  ? 0.2847 0.2062 0.2396 -0.0210 -0.0024 0.0322  365 PRO   B C   
223 O O   . PRO   A 30  ? 0.2838 0.2182 0.2524 -0.0166 -0.0017 0.0276  365 PRO   B O   
224 C CB  . PRO   A 30  ? 0.3274 0.2117 0.2492 -0.0112 -0.0124 0.0342  365 PRO   B CB  
225 C CG  . PRO   A 30  ? 0.4099 0.2803 0.3129 -0.0092 -0.0141 0.0378  365 PRO   B CG  
226 C CD  . PRO   A 30  ? 0.3909 0.2713 0.2958 -0.0193 -0.0070 0.0420  365 PRO   B CD  
227 N N   . GLN   A 31  ? 0.3422 0.2606 0.2967 -0.0322 -0.0017 0.0370  366 GLN   B N   
228 C CA  . GLN   A 31  ? 0.3146 0.2467 0.2865 -0.0390 -0.0007 0.0366  366 GLN   B CA  
229 C C   . GLN   A 31  ? 0.3072 0.2652 0.2975 -0.0374 0.0064  0.0332  366 GLN   B C   
230 O O   . GLN   A 31  ? 0.2691 0.2401 0.2759 -0.0397 0.0062  0.0314  366 GLN   B O   
231 C CB  . GLN   A 31  ? 0.2673 0.1935 0.2360 -0.0529 -0.0012 0.0428  366 GLN   B CB  
232 C CG  . GLN   A 31  ? 0.3391 0.2690 0.3009 -0.0597 0.0056  0.0476  366 GLN   B CG  
233 C CD  . GLN   A 31  ? 0.4341 0.3370 0.3698 -0.0601 0.0017  0.0523  366 GLN   B CD  
234 O OE1 . GLN   A 31  ? 0.3969 0.2836 0.3212 -0.0499 -0.0043 0.0498  366 GLN   B OE1 
235 N NE2 . GLN   A 31  ? 0.3610 0.2596 0.2869 -0.0719 0.0050  0.0591  366 GLN   B NE2 
236 N N   . GLU   A 32  ? 0.2560 0.2210 0.2431 -0.0331 0.0118  0.0320  367 GLU   B N   
237 C CA  . GLU   A 32  ? 0.2398 0.2264 0.2429 -0.0296 0.0173  0.0274  367 GLU   B CA  
238 C C   . GLU   A 32  ? 0.3414 0.3298 0.3502 -0.0197 0.0141  0.0217  367 GLU   B C   
239 O O   . GLU   A 32  ? 0.3256 0.3286 0.3478 -0.0166 0.0165  0.0177  367 GLU   B O   
240 C CB  . GLU   A 32  ? 0.2571 0.2512 0.2543 -0.0295 0.0248  0.0276  367 GLU   B CB  
241 C CG  . GLU   A 32  ? 0.3374 0.3276 0.3244 -0.0400 0.0286  0.0342  367 GLU   B CG  
242 C CD  . GLU   A 32  ? 0.3761 0.3709 0.3526 -0.0390 0.0357  0.0343  367 GLU   B CD  
243 O OE1 . GLU   A 32  ? 0.4357 0.4488 0.4226 -0.0351 0.0418  0.0295  367 GLU   B OE1 
244 O OE2 . GLU   A 32  ? 0.4175 0.3955 0.3738 -0.0410 0.0342  0.0388  367 GLU   B OE2 
245 N N   . LEU   A 33  ? 0.2336 0.2078 0.2324 -0.0148 0.0087  0.0213  368 LEU   B N   
246 C CA  . LEU   A 33  ? 0.2393 0.2155 0.2424 -0.0072 0.0061  0.0167  368 LEU   B CA  
247 C C   . LEU   A 33  ? 0.2891 0.2589 0.2947 -0.0073 0.0007  0.0163  368 LEU   B C   
248 O O   . LEU   A 33  ? 0.2904 0.2663 0.3050 -0.0048 -0.0006 0.0134  368 LEU   B O   
249 C CB  . LEU   A 33  ? 0.2593 0.2284 0.2504 -0.0008 0.0047  0.0158  368 LEU   B CB  
250 C CG  . LEU   A 33  ? 0.3130 0.2882 0.3005 0.0011  0.0088  0.0148  368 LEU   B CG  
251 C CD1 . LEU   A 33  ? 0.3154 0.2826 0.2905 0.0069  0.0056  0.0146  368 LEU   B CD1 
252 C CD2 . LEU   A 33  ? 0.3094 0.2980 0.3088 0.0034  0.0113  0.0103  368 LEU   B CD2 
253 N N   . LEU   A 34  ? 0.2831 0.2385 0.2788 -0.0102 -0.0030 0.0193  369 LEU   B N   
254 C CA  . LEU   A 34  ? 0.2519 0.1979 0.2454 -0.0094 -0.0085 0.0184  369 LEU   B CA  
255 C C   . LEU   A 34  ? 0.3670 0.3224 0.3747 -0.0128 -0.0098 0.0174  369 LEU   B C   
256 O O   . LEU   A 34  ? 0.2867 0.2512 0.3044 -0.0191 -0.0083 0.0191  369 LEU   B O   
257 C CB  . LEU   A 34  ? 0.3174 0.2449 0.2974 -0.0135 -0.0127 0.0219  369 LEU   B CB  
258 C CG  . LEU   A 34  ? 0.2841 0.1965 0.2472 -0.0073 -0.0147 0.0221  369 LEU   B CG  
259 C CD1 . LEU   A 34  ? 0.3111 0.2033 0.2601 -0.0132 -0.0189 0.0264  369 LEU   B CD1 
260 C CD2 . LEU   A 34  ? 0.3523 0.2611 0.3120 0.0016  -0.0175 0.0177  369 LEU   B CD2 
261 N N   . GLY   A 35  ? 0.2555 0.2092 0.2637 -0.0088 -0.0129 0.0147  370 GLY   B N   
262 C CA  . GLY   A 35  ? 0.2563 0.2161 0.2755 -0.0111 -0.0157 0.0139  370 GLY   B CA  
263 C C   . GLY   A 35  ? 0.3003 0.2750 0.3325 -0.0086 -0.0128 0.0117  370 GLY   B C   
264 O O   . GLY   A 35  ? 0.3906 0.3694 0.4313 -0.0089 -0.0161 0.0106  370 GLY   B O   
265 N N   . THR   A 36  ? 0.2552 0.2363 0.2876 -0.0057 -0.0077 0.0106  371 THR   B N   
266 C CA  . THR   A 36  ? 0.2810 0.2734 0.3233 -0.0026 -0.0055 0.0078  371 THR   B CA  
267 C C   . THR   A 36  ? 0.2986 0.2877 0.3357 0.0021  -0.0062 0.0055  371 THR   B C   
268 O O   . THR   A 36  ? 0.3778 0.3604 0.4051 0.0036  -0.0064 0.0060  371 THR   B O   
269 C CB  . THR   A 36  ? 0.2914 0.2932 0.3367 -0.0029 0.0006  0.0075  371 THR   B CB  
270 O OG1 . THR   A 36  ? 0.2851 0.2818 0.3187 -0.0006 0.0029  0.0077  371 THR   B OG1 
271 C CG2 . THR   A 36  ? 0.3096 0.3153 0.3587 -0.0097 0.0021  0.0108  371 THR   B CG2 
272 N N   . SER   A 37  ? 0.2689 0.2629 0.3129 0.0043  -0.0069 0.0030  372 SER   B N   
273 C CA  . SER   A 37  ? 0.2533 0.2440 0.2928 0.0066  -0.0081 0.0015  372 SER   B CA  
274 C C   . SER   A 37  ? 0.2261 0.2202 0.2622 0.0088  -0.0045 -0.0002 372 SER   B C   
275 O O   . SER   A 37  ? 0.3138 0.3135 0.3533 0.0101  -0.0017 -0.0018 372 SER   B O   
276 C CB  . SER   A 37  ? 0.2461 0.2364 0.2917 0.0076  -0.0118 -0.0001 372 SER   B CB  
277 O OG  . SER   A 37  ? 0.1953 0.1816 0.2354 0.0080  -0.0128 -0.0009 372 SER   B OG  
278 N N   . CYS   A 38  ? 0.2189 0.2108 0.2482 0.0094  -0.0048 -0.0001 373 CYS   B N   
279 C CA  . CYS   A 38  ? 0.2052 0.2007 0.2315 0.0112  -0.0029 -0.0018 373 CYS   B CA  
280 C C   . CYS   A 38  ? 0.2748 0.2722 0.3051 0.0119  -0.0033 -0.0047 373 CYS   B C   
281 O O   . CYS   A 38  ? 0.2529 0.2530 0.2811 0.0135  -0.0013 -0.0067 373 CYS   B O   
282 C CB  . CYS   A 38  ? 0.1891 0.1852 0.2108 0.0116  -0.0039 -0.0017 373 CYS   B CB  
283 S SG  . CYS   A 38  ? 0.2755 0.2697 0.2986 0.0085  -0.0065 -0.0015 373 CYS   B SG  
284 N N   . TYR   A 39  ? 0.1964 0.1905 0.2305 0.0110  -0.0064 -0.0053 374 TYR   B N   
285 C CA  . TYR   A 39  ? 0.2678 0.2598 0.3037 0.0123  -0.0082 -0.0084 374 TYR   B CA  
286 C C   . TYR   A 39  ? 0.2636 0.2602 0.3043 0.0161  -0.0056 -0.0113 374 TYR   B C   
287 O O   . TYR   A 39  ? 0.2697 0.2649 0.3094 0.0188  -0.0060 -0.0151 374 TYR   B O   
288 C CB  . TYR   A 39  ? 0.1647 0.1493 0.2017 0.0108  -0.0133 -0.0077 374 TYR   B CB  
289 C CG  . TYR   A 39  ? 0.2345 0.2154 0.2653 0.0062  -0.0150 -0.0055 374 TYR   B CG  
290 C CD1 . TYR   A 39  ? 0.2418 0.2213 0.2689 0.0038  -0.0161 -0.0067 374 TYR   B CD1 
291 C CD2 . TYR   A 39  ? 0.1818 0.1618 0.2101 0.0039  -0.0151 -0.0024 374 TYR   B CD2 
292 C CE1 . TYR   A 39  ? 0.2309 0.2106 0.2540 -0.0016 -0.0168 -0.0045 374 TYR   B CE1 
293 C CE2 . TYR   A 39  ? 0.2683 0.2479 0.2911 -0.0003 -0.0152 -0.0006 374 TYR   B CE2 
294 C CZ  . TYR   A 39  ? 0.2911 0.2719 0.3123 -0.0035 -0.0158 -0.0014 374 TYR   B CZ  
295 O OH  . TYR   A 39  ? 0.2546 0.2384 0.2720 -0.0088 -0.0151 0.0005  374 TYR   B OH  
296 N N   . GLU   A 40  ? 0.2408 0.2430 0.2859 0.0159  -0.0027 -0.0095 375 GLU   B N   
297 C CA  . GLU   A 40  ? 0.2268 0.2371 0.2778 0.0186  0.0013  -0.0118 375 GLU   B CA  
298 C C   . GLU   A 40  ? 0.3018 0.3153 0.3457 0.0195  0.0062  -0.0132 375 GLU   B C   
299 O O   . GLU   A 40  ? 0.3484 0.3695 0.3950 0.0216  0.0109  -0.0153 375 GLU   B O   
300 C CB  . GLU   A 40  ? 0.2432 0.2597 0.3015 0.0159  0.0027  -0.0088 375 GLU   B CB  
301 C CG  . GLU   A 40  ? 0.4077 0.4279 0.4779 0.0178  -0.0009 -0.0102 375 GLU   B CG  
302 C CD  . GLU   A 40  ? 0.6621 0.6928 0.7420 0.0147  0.0012  -0.0080 375 GLU   B CD  
303 O OE1 . GLU   A 40  ? 0.7736 0.8144 0.8663 0.0176  0.0007  -0.0105 375 GLU   B OE1 
304 O OE2 . GLU   A 40  ? 0.5828 0.6115 0.6575 0.0093  0.0028  -0.0040 375 GLU   B OE2 
305 N N   . TYR   A 41  ? 0.2747 0.2833 0.3094 0.0183  0.0052  -0.0122 376 TYR   B N   
306 C CA  . TYR   A 41  ? 0.2853 0.2951 0.3112 0.0193  0.0084  -0.0132 376 TYR   B CA  
307 C C   . TYR   A 41  ? 0.2876 0.2931 0.3076 0.0206  0.0051  -0.0166 376 TYR   B C   
308 O O   . TYR   A 41  ? 0.2847 0.2903 0.2964 0.0217  0.0066  -0.0180 376 TYR   B O   
309 C CB  . TYR   A 41  ? 0.2472 0.2556 0.2664 0.0168  0.0093  -0.0087 376 TYR   B CB  
310 C CG  . TYR   A 41  ? 0.3379 0.3479 0.3609 0.0139  0.0115  -0.0050 376 TYR   B CG  
311 C CD1 . TYR   A 41  ? 0.2730 0.2798 0.3006 0.0120  0.0082  -0.0027 376 TYR   B CD1 
312 C CD2 . TYR   A 41  ? 0.2457 0.2604 0.2674 0.0122  0.0168  -0.0038 376 TYR   B CD2 
313 C CE1 . TYR   A 41  ? 0.2855 0.2926 0.3161 0.0085  0.0090  0.0004  376 TYR   B CE1 
314 C CE2 . TYR   A 41  ? 0.3077 0.3241 0.3335 0.0077  0.0182  0.0000  376 TYR   B CE2 
315 C CZ  . TYR   A 41  ? 0.2507 0.2629 0.2812 0.0059  0.0137  0.0019  376 TYR   B CZ  
316 O OH  . TYR   A 41  ? 0.2986 0.3113 0.3326 0.0007  0.0139  0.0054  376 TYR   B OH  
317 N N   . PHE   A 42  ? 0.2452 0.2461 0.2681 0.0198  0.0004  -0.0176 377 PHE   B N   
318 C CA  . PHE   A 42  ? 0.2750 0.2714 0.2924 0.0188  -0.0036 -0.0200 377 PHE   B CA  
319 C C   . PHE   A 42  ? 0.3120 0.3039 0.3266 0.0224  -0.0043 -0.0256 377 PHE   B C   
320 O O   . PHE   A 42  ? 0.2130 0.2042 0.2328 0.0258  -0.0036 -0.0278 377 PHE   B O   
321 C CB  . PHE   A 42  ? 0.2267 0.2194 0.2469 0.0148  -0.0081 -0.0181 377 PHE   B CB  
322 C CG  . PHE   A 42  ? 0.2124 0.2097 0.2336 0.0122  -0.0074 -0.0138 377 PHE   B CG  
323 C CD1 . PHE   A 42  ? 0.1976 0.2000 0.2154 0.0137  -0.0052 -0.0125 377 PHE   B CD1 
324 C CD2 . PHE   A 42  ? 0.2360 0.2314 0.2601 0.0091  -0.0093 -0.0112 377 PHE   B CD2 
325 C CE1 . PHE   A 42  ? 0.2368 0.2424 0.2549 0.0131  -0.0051 -0.0095 377 PHE   B CE1 
326 C CE2 . PHE   A 42  ? 0.2669 0.2666 0.2908 0.0080  -0.0082 -0.0083 377 PHE   B CE2 
327 C CZ  . PHE   A 42  ? 0.2489 0.2539 0.2703 0.0106  -0.0062 -0.0078 377 PHE   B CZ  
328 N N   . HIS   A 43  ? 0.2923 0.2811 0.2986 0.0223  -0.0063 -0.0285 378 HIS   B N   
329 C CA  . HIS   A 43  ? 0.3450 0.3257 0.3464 0.0255  -0.0088 -0.0346 378 HIS   B CA  
330 C C   . HIS   A 43  ? 0.3007 0.2714 0.3048 0.0230  -0.0151 -0.0348 378 HIS   B C   
331 O O   . HIS   A 43  ? 0.2868 0.2570 0.2926 0.0167  -0.0184 -0.0309 378 HIS   B O   
332 C CB  . HIS   A 43  ? 0.3498 0.3275 0.3401 0.0247  -0.0112 -0.0375 378 HIS   B CB  
333 C CG  . HIS   A 43  ? 0.4011 0.3688 0.3831 0.0291  -0.0133 -0.0447 378 HIS   B CG  
334 N ND1 . HIS   A 43  ? 0.4252 0.3798 0.4048 0.0273  -0.0206 -0.0476 378 HIS   B ND1 
335 C CD2 . HIS   A 43  ? 0.4968 0.4645 0.4707 0.0351  -0.0092 -0.0498 378 HIS   B CD2 
336 C CE1 . HIS   A 43  ? 0.4657 0.4112 0.4359 0.0330  -0.0216 -0.0548 378 HIS   B CE1 
337 N NE2 . HIS   A 43  ? 0.4751 0.4294 0.4419 0.0382  -0.0143 -0.0565 378 HIS   B NE2 
338 N N   . GLN   A 44  ? 0.2811 0.2438 0.2852 0.0282  -0.0169 -0.0394 379 GLN   B N   
339 C CA  . GLN   A 44  ? 0.3188 0.2695 0.3242 0.0258  -0.0236 -0.0386 379 GLN   B CA  
340 C C   . GLN   A 44  ? 0.3370 0.2772 0.3345 0.0182  -0.0303 -0.0381 379 GLN   B C   
341 O O   . GLN   A 44  ? 0.3758 0.3082 0.3736 0.0125  -0.0351 -0.0347 379 GLN   B O   
342 C CB  . GLN   A 44  ? 0.2723 0.2146 0.2782 0.0343  -0.0257 -0.0441 379 GLN   B CB  
343 C CG  . GLN   A 44  ? 0.3914 0.3311 0.3900 0.0414  -0.0241 -0.0518 379 GLN   B CG  
344 C CD  . GLN   A 44  ? 0.5510 0.4832 0.5514 0.0514  -0.0264 -0.0578 379 GLN   B CD  
345 O OE1 . GLN   A 44  ? 0.4715 0.4162 0.4827 0.0578  -0.0214 -0.0587 379 GLN   B OE1 
346 N NE2 . GLN   A 44  ? 0.4641 0.3755 0.4542 0.0528  -0.0348 -0.0622 379 GLN   B NE2 
347 N N   . ASP   A 45  ? 0.3356 0.2761 0.3258 0.0170  -0.0309 -0.0409 380 ASP   B N   
348 C CA  . ASP   A 45  ? 0.3611 0.2944 0.3455 0.0084  -0.0377 -0.0402 380 ASP   B CA  
349 C C   . ASP   A 45  ? 0.4237 0.3695 0.4148 0.0001  -0.0366 -0.0336 380 ASP   B C   
350 O O   . ASP   A 45  ? 0.4081 0.3508 0.3978 -0.0089 -0.0417 -0.0317 380 ASP   B O   
351 C CB  . ASP   A 45  ? 0.4298 0.3612 0.4046 0.0096  -0.0393 -0.0454 380 ASP   B CB  
352 C CG  . ASP   A 45  ? 0.4614 0.3769 0.4264 0.0171  -0.0420 -0.0531 380 ASP   B CG  
353 O OD1 . ASP   A 45  ? 0.5124 0.4177 0.4790 0.0207  -0.0438 -0.0543 380 ASP   B OD1 
354 O OD2 . ASP   A 45  ? 0.5640 0.4764 0.5189 0.0198  -0.0427 -0.0583 380 ASP   B OD2 
355 N N   . ASP   A 46  ? 0.2652 0.2252 0.2632 0.0028  -0.0301 -0.0303 381 ASP   B N   
356 C CA  . ASP   A 46  ? 0.3122 0.2848 0.3160 -0.0028 -0.0287 -0.0253 381 ASP   B CA  
357 C C   . ASP   A 46  ? 0.3106 0.2838 0.3198 -0.0050 -0.0272 -0.0207 381 ASP   B C   
358 O O   . ASP   A 46  ? 0.3239 0.3064 0.3369 -0.0097 -0.0259 -0.0169 381 ASP   B O   
359 C CB  . ASP   A 46  ? 0.2746 0.2597 0.2797 0.0019  -0.0238 -0.0247 381 ASP   B CB  
360 C CG  . ASP   A 46  ? 0.3285 0.3139 0.3266 0.0031  -0.0261 -0.0283 381 ASP   B CG  
361 O OD1 . ASP   A 46  ? 0.3542 0.3400 0.3512 -0.0027 -0.0315 -0.0290 381 ASP   B OD1 
362 O OD2 . ASP   A 46  ? 0.2738 0.2593 0.2670 0.0091  -0.0227 -0.0303 381 ASP   B OD2 
363 N N   . ILE   A 47  ? 0.2918 0.2559 0.3013 -0.0012 -0.0273 -0.0213 382 ILE   B N   
364 C CA  . ILE   A 47  ? 0.2807 0.2455 0.2943 -0.0024 -0.0260 -0.0170 382 ILE   B CA  
365 C C   . ILE   A 47  ? 0.2645 0.2249 0.2755 -0.0116 -0.0296 -0.0133 382 ILE   B C   
366 O O   . ILE   A 47  ? 0.3150 0.2819 0.3282 -0.0148 -0.0271 -0.0092 382 ILE   B O   
367 C CB  . ILE   A 47  ? 0.2469 0.2036 0.2623 0.0039  -0.0269 -0.0188 382 ILE   B CB  
368 C CG1 . ILE   A 47  ? 0.2872 0.2539 0.3072 0.0111  -0.0211 -0.0208 382 ILE   B CG1 
369 C CG2 . ILE   A 47  ? 0.2486 0.2010 0.2653 0.0011  -0.0287 -0.0143 382 ILE   B CG2 
370 C CD1 . ILE   A 47  ? 0.3408 0.3064 0.3666 0.0171  -0.0207 -0.0221 382 ILE   B CD1 
371 N N   . GLY   A 48  ? 0.2503 0.1985 0.2553 -0.0162 -0.0354 -0.0148 383 GLY   B N   
372 C CA  . GLY   A 48  ? 0.2822 0.2250 0.2833 -0.0269 -0.0389 -0.0106 383 GLY   B CA  
373 C C   . GLY   A 48  ? 0.3192 0.2806 0.3252 -0.0336 -0.0349 -0.0075 383 GLY   B C   
374 O O   . GLY   A 48  ? 0.3255 0.2918 0.3321 -0.0385 -0.0325 -0.0030 383 GLY   B O   
375 N N   . HIS   A 49  ? 0.2920 0.2647 0.3012 -0.0331 -0.0343 -0.0101 384 HIS   B N   
376 C CA  . HIS   A 49  ? 0.2503 0.2426 0.2659 -0.0385 -0.0312 -0.0076 384 HIS   B CA  
377 C C   . HIS   A 49  ? 0.2910 0.2964 0.3119 -0.0317 -0.0246 -0.0062 384 HIS   B C   
378 O O   . HIS   A 49  ? 0.2945 0.3120 0.3189 -0.0356 -0.0212 -0.0032 384 HIS   B O   
379 C CB  . HIS   A 49  ? 0.2762 0.2783 0.2945 -0.0403 -0.0339 -0.0105 384 HIS   B CB  
380 C CG  . HIS   A 49  ? 0.3592 0.3654 0.3779 -0.0299 -0.0323 -0.0143 384 HIS   B CG  
381 N ND1 . HIS   A 49  ? 0.3150 0.3381 0.3398 -0.0247 -0.0283 -0.0137 384 HIS   B ND1 
382 C CD2 . HIS   A 49  ? 0.3680 0.3635 0.3805 -0.0242 -0.0346 -0.0186 384 HIS   B CD2 
383 C CE1 . HIS   A 49  ? 0.4154 0.4363 0.4366 -0.0171 -0.0283 -0.0167 384 HIS   B CE1 
384 N NE2 . HIS   A 49  ? 0.3513 0.3569 0.3653 -0.0169 -0.0315 -0.0198 384 HIS   B NE2 
385 N N   . LEU   A 50  ? 0.2435 0.2459 0.2643 -0.0219 -0.0225 -0.0082 385 LEU   B N   
386 C CA  . LEU   A 50  ? 0.2370 0.2472 0.2606 -0.0162 -0.0174 -0.0067 385 LEU   B CA  
387 C C   . LEU   A 50  ? 0.2622 0.2675 0.2839 -0.0191 -0.0162 -0.0032 385 LEU   B C   
388 O O   . LEU   A 50  ? 0.2381 0.2525 0.2611 -0.0186 -0.0125 -0.0014 385 LEU   B O   
389 C CB  . LEU   A 50  ? 0.2783 0.2842 0.3012 -0.0077 -0.0160 -0.0088 385 LEU   B CB  
390 C CG  . LEU   A 50  ? 0.2411 0.2534 0.2636 -0.0042 -0.0162 -0.0115 385 LEU   B CG  
391 C CD1 . LEU   A 50  ? 0.2739 0.2800 0.2934 0.0022  -0.0145 -0.0133 385 LEU   B CD1 
392 C CD2 . LEU   A 50  ? 0.2056 0.2314 0.2311 -0.0020 -0.0143 -0.0104 385 LEU   B CD2 
393 N N   . ALA   A 51  ? 0.2535 0.2435 0.2709 -0.0214 -0.0198 -0.0025 386 ALA   B N   
394 C CA  . ALA   A 51  ? 0.2381 0.2210 0.2512 -0.0248 -0.0200 0.0011  386 ALA   B CA  
395 C C   . ALA   A 51  ? 0.2795 0.2689 0.2903 -0.0345 -0.0188 0.0044  386 ALA   B C   
396 O O   . ALA   A 51  ? 0.2660 0.2562 0.2731 -0.0368 -0.0164 0.0075  386 ALA   B O   
397 C CB  . ALA   A 51  ? 0.2789 0.2430 0.2875 -0.0243 -0.0258 0.0009  386 ALA   B CB  
398 N N   . GLU   A 52  ? 0.2934 0.2881 0.3061 -0.0406 -0.0204 0.0038  387 GLU   B N   
399 C CA  . GLU   A 52  ? 0.2444 0.2499 0.2574 -0.0511 -0.0186 0.0069  387 GLU   B CA  
400 C C   . GLU   A 52  ? 0.3217 0.3497 0.3417 -0.0473 -0.0117 0.0065  387 GLU   B C   
401 O O   . GLU   A 52  ? 0.2457 0.2817 0.2639 -0.0518 -0.0074 0.0093  387 GLU   B O   
402 C CB  . GLU   A 52  ? 0.3433 0.3506 0.3583 -0.0588 -0.0229 0.0058  387 GLU   B CB  
403 C CG  . GLU   A 52  ? 0.4129 0.4262 0.4264 -0.0734 -0.0227 0.0101  387 GLU   B CG  
404 C CD  . GLU   A 52  ? 0.4300 0.4302 0.4330 -0.0792 -0.0220 0.0152  387 GLU   B CD  
405 O OE1 . GLU   A 52  ? 0.4860 0.5007 0.4896 -0.0843 -0.0159 0.0184  387 GLU   B OE1 
406 O OE2 . GLU   A 52  ? 0.4708 0.4465 0.4643 -0.0780 -0.0277 0.0158  387 GLU   B OE2 
407 N N   . CYS   A 53  ? 0.2249 0.2620 0.2513 -0.0383 -0.0108 0.0028  388 CYS   B N   
408 C CA  . CYS   A 53  ? 0.2252 0.2805 0.2571 -0.0320 -0.0056 0.0017  388 CYS   B CA  
409 C C   . CYS   A 53  ? 0.3177 0.3666 0.3440 -0.0267 -0.0022 0.0027  388 CYS   B C   
410 O O   . CYS   A 53  ? 0.2945 0.3554 0.3213 -0.0248 0.0025  0.0028  388 CYS   B O   
411 C CB  . CYS   A 53  ? 0.2938 0.3546 0.3306 -0.0233 -0.0069 -0.0020 388 CYS   B CB  
412 S SG  . CYS   A 53  ? 0.3373 0.4096 0.3809 -0.0285 -0.0114 -0.0039 388 CYS   B SG  
413 N N   . HIS   A 54  ? 0.2554 0.2860 0.2763 -0.0237 -0.0050 0.0031  389 HIS   B N   
414 C CA  . HIS   A 54  ? 0.2407 0.2637 0.2558 -0.0200 -0.0034 0.0042  389 HIS   B CA  
415 C C   . HIS   A 54  ? 0.3475 0.3713 0.3562 -0.0271 -0.0010 0.0073  389 HIS   B C   
416 O O   . HIS   A 54  ? 0.3116 0.3416 0.3171 -0.0241 0.0032  0.0071  389 HIS   B O   
417 C CB  . HIS   A 54  ? 0.2632 0.2687 0.2757 -0.0176 -0.0077 0.0043  389 HIS   B CB  
418 C CG  . HIS   A 54  ? 0.3015 0.2993 0.3096 -0.0135 -0.0075 0.0050  389 HIS   B CG  
419 N ND1 . HIS   A 54  ? 0.2493 0.2359 0.2580 -0.0104 -0.0110 0.0048  389 HIS   B ND1 
420 C CD2 . HIS   A 54  ? 0.3380 0.3375 0.3406 -0.0124 -0.0047 0.0058  389 HIS   B CD2 
421 C CE1 . HIS   A 54  ? 0.2939 0.2758 0.2984 -0.0084 -0.0111 0.0057  389 HIS   B CE1 
422 N NE2 . HIS   A 54  ? 0.3631 0.3511 0.3626 -0.0092 -0.0075 0.0061  389 HIS   B NE2 
423 N N   . ARG   A 55  ? 0.3011 0.3173 0.3059 -0.0366 -0.0039 0.0102  390 ARG   B N   
424 C CA  . ARG   A 55  ? 0.3718 0.3872 0.3680 -0.0451 -0.0016 0.0142  390 ARG   B CA  
425 C C   . ARG   A 55  ? 0.3530 0.3925 0.3539 -0.0470 0.0057  0.0137  390 ARG   B C   
426 O O   . ARG   A 55  ? 0.3283 0.3721 0.3222 -0.0484 0.0106  0.0151  390 ARG   B O   
427 C CB  . ARG   A 55  ? 0.3700 0.3725 0.3608 -0.0561 -0.0067 0.0178  390 ARG   B CB  
428 C CG  . ARG   A 55  ? 0.3756 0.3568 0.3643 -0.0525 -0.0145 0.0169  390 ARG   B CG  
429 C CD  . ARG   A 55  ? 0.4155 0.3806 0.3972 -0.0623 -0.0209 0.0197  390 ARG   B CD  
430 N NE  . ARG   A 55  ? 0.4944 0.4518 0.4637 -0.0725 -0.0208 0.0255  390 ARG   B NE  
431 C CZ  . ARG   A 55  ? 0.5119 0.4479 0.4698 -0.0807 -0.0276 0.0293  390 ARG   B CZ  
432 N NH1 . ARG   A 55  ? 0.4756 0.3961 0.4338 -0.0788 -0.0353 0.0271  390 ARG   B NH1 
433 N NH2 . ARG   A 55  ? 0.5456 0.4744 0.4901 -0.0905 -0.0270 0.0353  390 ARG   B NH2 
434 N N   . GLN   A 56  ? 0.2900 0.3460 0.3024 -0.0461 0.0065  0.0111  391 GLN   B N   
435 C CA  . GLN   A 56  ? 0.2980 0.3804 0.3179 -0.0480 0.0128  0.0103  391 GLN   B CA  
436 C C   . GLN   A 56  ? 0.3462 0.4398 0.3684 -0.0351 0.0175  0.0063  391 GLN   B C   
437 O O   . GLN   A 56  ? 0.3496 0.4599 0.3720 -0.0350 0.0242  0.0058  391 GLN   B O   
438 C CB  . GLN   A 56  ? 0.3225 0.4190 0.3545 -0.0523 0.0103  0.0090  391 GLN   B CB  
439 C CG  . GLN   A 56  ? 0.3543 0.4415 0.3827 -0.0676 0.0060  0.0131  391 GLN   B CG  
440 C CD  . GLN   A 56  ? 0.4193 0.5020 0.4368 -0.0788 0.0095  0.0185  391 GLN   B CD  
441 O OE1 . GLN   A 56  ? 0.4343 0.5386 0.4551 -0.0842 0.0166  0.0198  391 GLN   B OE1 
442 N NE2 . GLN   A 56  ? 0.3725 0.4276 0.3766 -0.0818 0.0046  0.0216  391 GLN   B NE2 
443 N N   . VAL   A 57  ? 0.3528 0.4371 0.3758 -0.0242 0.0143  0.0034  392 VAL   B N   
444 C CA  . VAL   A 57  ? 0.3028 0.3958 0.3269 -0.0120 0.0175  -0.0005 392 VAL   B CA  
445 C C   . VAL   A 57  ? 0.3375 0.4214 0.3494 -0.0095 0.0208  -0.0001 392 VAL   B C   
446 O O   . VAL   A 57  ? 0.3533 0.4463 0.3637 -0.0012 0.0249  -0.0033 392 VAL   B O   
447 C CB  . VAL   A 57  ? 0.3124 0.3959 0.3383 -0.0025 0.0129  -0.0028 392 VAL   B CB  
448 C CG1 . VAL   A 57  ? 0.2997 0.3589 0.3172 -0.0026 0.0092  -0.0011 392 VAL   B CG1 
449 C CG2 . VAL   A 57  ? 0.2739 0.3661 0.3010 0.0096  0.0149  -0.0067 392 VAL   B CG2 
450 N N   . LEU   A 58  ? 0.3205 0.3858 0.3227 -0.0161 0.0183  0.0035  393 LEU   B N   
451 C CA  . LEU   A 58  ? 0.3362 0.3917 0.3252 -0.0146 0.0203  0.0040  393 LEU   B CA  
452 C C   . LEU   A 58  ? 0.3576 0.4285 0.3423 -0.0200 0.0278  0.0049  393 LEU   B C   
453 O O   . LEU   A 58  ? 0.4877 0.5541 0.4604 -0.0169 0.0309  0.0040  393 LEU   B O   
454 C CB  . LEU   A 58  ? 0.3956 0.4274 0.3760 -0.0198 0.0143  0.0077  393 LEU   B CB  
455 C CG  . LEU   A 58  ? 0.4113 0.4293 0.3953 -0.0139 0.0081  0.0065  393 LEU   B CG  
456 C CD1 . LEU   A 58  ? 0.3392 0.3380 0.3178 -0.0190 0.0019  0.0098  393 LEU   B CD1 
457 C CD2 . LEU   A 58  ? 0.4092 0.4239 0.3892 -0.0039 0.0088  0.0033  393 LEU   B CD2 
458 N N   . GLN   A 59  ? 0.3614 0.4503 0.3548 -0.0285 0.0307  0.0065  394 GLN   B N   
459 C CA  . GLN   A 59  ? 0.3691 0.4735 0.3588 -0.0374 0.0381  0.0087  394 GLN   B CA  
460 C C   . GLN   A 59  ? 0.3779 0.5154 0.3811 -0.0330 0.0454  0.0046  394 GLN   B C   
461 O O   . GLN   A 59  ? 0.4292 0.5863 0.4340 -0.0419 0.0524  0.0065  394 GLN   B O   
462 C CB  . GLN   A 59  ? 0.3741 0.4733 0.3625 -0.0538 0.0355  0.0149  394 GLN   B CB  
463 C CG  . GLN   A 59  ? 0.4706 0.5394 0.4426 -0.0599 0.0295  0.0198  394 GLN   B CG  
464 C CD  . GLN   A 59  ? 0.6172 0.6784 0.5865 -0.0758 0.0258  0.0258  394 GLN   B CD  
465 O OE1 . GLN   A 59  ? 0.6143 0.6810 0.5756 -0.0878 0.0305  0.0303  394 GLN   B OE1 
466 N NE2 . GLN   A 59  ? 0.5604 0.6082 0.5351 -0.0760 0.0175  0.0257  394 GLN   B NE2 
467 N N   . THR   A 60  ? 0.3837 0.5284 0.3967 -0.0196 0.0438  -0.0008 395 THR   B N   
468 C CA  . THR   A 60  ? 0.3933 0.5697 0.4215 -0.0136 0.0486  -0.0051 395 THR   B CA  
469 C C   . THR   A 60  ? 0.4019 0.5742 0.4316 0.0043  0.0456  -0.0110 395 THR   B C   
470 O O   . THR   A 60  ? 0.4323 0.5803 0.4563 0.0084  0.0387  -0.0106 395 THR   B O   
471 C CB  . THR   A 60  ? 0.3248 0.5172 0.3695 -0.0227 0.0456  -0.0034 395 THR   B CB  
472 O OG1 . THR   A 60  ? 0.3385 0.5659 0.3989 -0.0182 0.0507  -0.0073 395 THR   B OG1 
473 C CG2 . THR   A 60  ? 0.3510 0.5273 0.3993 -0.0169 0.0363  -0.0044 395 THR   B CG2 
474 N N   . ARG   A 61  ? 0.3277 0.5243 0.3653 0.0149  0.0506  -0.0165 396 ARG   B N   
475 C CA  . ARG   A 61  ? 0.3596 0.5524 0.3987 0.0323  0.0467  -0.0221 396 ARG   B CA  
476 C C   . ARG   A 61  ? 0.3423 0.5535 0.3994 0.0360  0.0424  -0.0239 396 ARG   B C   
477 O O   . ARG   A 61  ? 0.3432 0.5494 0.4009 0.0499  0.0377  -0.0277 396 ARG   B O   
478 C CB  . ARG   A 61  ? 0.3839 0.5879 0.4181 0.0456  0.0532  -0.0282 396 ARG   B CB  
479 C CG  . ARG   A 61  ? 0.4582 0.6457 0.4730 0.0428  0.0575  -0.0273 396 ARG   B CG  
480 C CD  . ARG   A 61  ? 0.4757 0.6260 0.4746 0.0459  0.0501  -0.0261 396 ARG   B CD  
481 N NE  . ARG   A 61  ? 0.5331 0.6679 0.5317 0.0317  0.0452  -0.0193 396 ARG   B NE  
482 C CZ  . ARG   A 61  ? 0.5276 0.6477 0.5140 0.0213  0.0458  -0.0149 396 ARG   B CZ  
483 N NH1 . ARG   A 61  ? 0.5099 0.6161 0.4972 0.0105  0.0404  -0.0094 396 ARG   B NH1 
484 N NH2 . ARG   A 61  ? 0.4865 0.6061 0.4592 0.0222  0.0516  -0.0162 396 ARG   B NH2 
485 N N   . GLU   A 62  ? 0.2562 0.4874 0.3266 0.0236  0.0433  -0.0211 397 GLU   B N   
486 C CA  . GLU   A 62  ? 0.3662 0.6141 0.4532 0.0258  0.0379  -0.0226 397 GLU   B CA  
487 C C   . GLU   A 62  ? 0.3453 0.5656 0.4266 0.0257  0.0285  -0.0204 397 GLU   B C   
488 O O   . GLU   A 62  ? 0.3614 0.5557 0.4305 0.0188  0.0268  -0.0166 397 GLU   B O   
489 C CB  . GLU   A 62  ? 0.4152 0.6915 0.5172 0.0105  0.0410  -0.0200 397 GLU   B CB  
490 C CG  . GLU   A 62  ? 0.5043 0.7631 0.5996 -0.0086 0.0390  -0.0132 397 GLU   B CG  
491 C CD  . GLU   A 62  ? 0.5619 0.8452 0.6659 -0.0258 0.0446  -0.0096 397 GLU   B CD  
492 O OE1 . GLU   A 62  ? 0.5203 0.8302 0.6420 -0.0302 0.0430  -0.0105 397 GLU   B OE1 
493 O OE2 . GLU   A 62  ? 0.6273 0.9027 0.7196 -0.0358 0.0501  -0.0056 397 GLU   B OE2 
494 N N   . LYS   A 63  ? 0.2719 0.4981 0.3613 0.0344  0.0223  -0.0231 398 LYS   B N   
495 C CA  . LYS   A 63  ? 0.3382 0.5402 0.4211 0.0345  0.0143  -0.0213 398 LYS   B CA  
496 C C   . LYS   A 63  ? 0.2958 0.4918 0.3796 0.0180  0.0125  -0.0169 398 LYS   B C   
497 O O   . LYS   A 63  ? 0.3561 0.5726 0.4512 0.0081  0.0133  -0.0160 398 LYS   B O   
498 C CB  . LYS   A 63  ? 0.3358 0.5470 0.4267 0.0442  0.0075  -0.0243 398 LYS   B CB  
499 C CG  . LYS   A 63  ? 0.5940 0.8324 0.7021 0.0356  0.0056  -0.0243 398 LYS   B CG  
500 C CD  . LYS   A 63  ? 0.7515 1.0041 0.8696 0.0451  -0.0019 -0.0276 398 LYS   B CD  
501 C CE  . LYS   A 63  ? 0.5288 0.7568 0.6367 0.0465  -0.0104 -0.0262 398 LYS   B CE  
502 N NZ  . LYS   A 63  ? 0.5900 0.8344 0.7076 0.0552  -0.0183 -0.0293 398 LYS   B NZ  
503 N N   . ILE   A 64  ? 0.2951 0.4629 0.3670 0.0150  0.0096  -0.0142 399 ILE   B N   
504 C CA  . ILE   A 64  ? 0.3587 0.5164 0.4298 0.0031  0.0058  -0.0113 399 ILE   B CA  
505 C C   . ILE   A 64  ? 0.4082 0.5565 0.4781 0.0088  -0.0010 -0.0127 399 ILE   B C   
506 O O   . ILE   A 64  ? 0.3074 0.4412 0.3694 0.0183  -0.0022 -0.0134 399 ILE   B O   
507 C CB  . ILE   A 64  ? 0.3332 0.4675 0.3924 -0.0035 0.0071  -0.0079 399 ILE   B CB  
508 C CG1 . ILE   A 64  ? 0.3499 0.4925 0.4077 -0.0099 0.0135  -0.0060 399 ILE   B CG1 
509 C CG2 . ILE   A 64  ? 0.3458 0.4671 0.4032 -0.0131 0.0022  -0.0058 399 ILE   B CG2 
510 C CD1 . ILE   A 64  ? 0.3561 0.5219 0.4242 -0.0205 0.0155  -0.0049 399 ILE   B CD1 
511 N N   . THR   A 65  ? 0.3039 0.4602 0.3805 0.0023  -0.0055 -0.0129 400 THR   B N   
512 C CA  . THR   A 65  ? 0.3494 0.4965 0.4229 0.0064  -0.0121 -0.0142 400 THR   B CA  
513 C C   . THR   A 65  ? 0.3649 0.4943 0.4319 -0.0035 -0.0147 -0.0126 400 THR   B C   
514 O O   . THR   A 65  ? 0.3501 0.4844 0.4210 -0.0149 -0.0150 -0.0113 400 THR   B O   
515 C CB  . THR   A 65  ? 0.3569 0.5267 0.4420 0.0081  -0.0168 -0.0167 400 THR   B CB  
516 O OG1 . THR   A 65  ? 0.4412 0.6269 0.5323 0.0198  -0.0150 -0.0190 400 THR   B OG1 
517 C CG2 . THR   A 65  ? 0.3888 0.5464 0.4675 0.0111  -0.0243 -0.0178 400 THR   B CG2 
518 N N   . THR   A 66  ? 0.2797 0.3886 0.3365 0.0008  -0.0165 -0.0127 401 THR   B N   
519 C CA  . THR   A 66  ? 0.2967 0.3884 0.3469 -0.0062 -0.0184 -0.0121 401 THR   B CA  
520 C C   . THR   A 66  ? 0.4197 0.5130 0.4702 -0.0093 -0.0248 -0.0143 401 THR   B C   
521 O O   . THR   A 66  ? 0.3373 0.4391 0.3895 -0.0033 -0.0279 -0.0161 401 THR   B O   
522 C CB  . THR   A 66  ? 0.3531 0.4252 0.3936 -0.0005 -0.0169 -0.0118 401 THR   B CB  
523 O OG1 . THR   A 66  ? 0.3220 0.3927 0.3585 0.0072  -0.0191 -0.0133 401 THR   B OG1 
524 C CG2 . THR   A 66  ? 0.2379 0.3079 0.2773 0.0034  -0.0120 -0.0099 401 THR   B CG2 
525 N N   . ASN   A 67  ? 0.3110 0.3937 0.3580 -0.0180 -0.0276 -0.0144 402 ASN   B N   
526 C CA  . ASN   A 67  ? 0.4471 0.5242 0.4896 -0.0191 -0.0339 -0.0174 402 ASN   B CA  
527 C C   . ASN   A 67  ? 0.3461 0.4102 0.3786 -0.0092 -0.0330 -0.0189 402 ASN   B C   
528 O O   . ASN   A 67  ? 0.3338 0.3926 0.3639 -0.0034 -0.0279 -0.0173 402 ASN   B O   
529 C CB  . ASN   A 67  ? 0.4948 0.5587 0.5329 -0.0295 -0.0376 -0.0177 402 ASN   B CB  
530 C CG  . ASN   A 67  ? 0.5849 0.6604 0.6313 -0.0414 -0.0375 -0.0148 402 ASN   B CG  
531 O OD1 . ASN   A 67  ? 0.5814 0.6791 0.6387 -0.0418 -0.0347 -0.0134 402 ASN   B OD1 
532 N ND2 . ASN   A 67  ? 0.6399 0.7002 0.6805 -0.0511 -0.0408 -0.0140 402 ASN   B ND2 
533 N N   . CYS   A 68  ? 0.3646 0.4244 0.3906 -0.0078 -0.0381 -0.0218 403 CYS   B N   
534 C CA  . CYS   A 68  ? 0.2757 0.3228 0.2904 0.0000  -0.0364 -0.0229 403 CYS   B CA  
535 C C   . CYS   A 68  ? 0.2970 0.3288 0.3069 -0.0002 -0.0321 -0.0229 403 CYS   B C   
536 O O   . CYS   A 68  ? 0.3529 0.3786 0.3641 -0.0064 -0.0333 -0.0233 403 CYS   B O   
537 C CB  . CYS   A 68  ? 0.4825 0.5250 0.4881 0.0005  -0.0425 -0.0264 403 CYS   B CB  
538 S SG  . CYS   A 68  ? 0.5631 0.6228 0.5734 0.0027  -0.0492 -0.0267 403 CYS   B SG  
539 N N   . TYR   A 69  ? 0.2825 0.3075 0.2863 0.0064  -0.0276 -0.0225 404 TYR   B N   
540 C CA  . TYR   A 69  ? 0.2920 0.3055 0.2930 0.0071  -0.0239 -0.0231 404 TYR   B CA  
541 C C   . TYR   A 69  ? 0.2739 0.2828 0.2668 0.0133  -0.0199 -0.0235 404 TYR   B C   
542 O O   . TYR   A 69  ? 0.3487 0.3613 0.3376 0.0166  -0.0197 -0.0219 404 TYR   B O   
543 C CB  . TYR   A 69  ? 0.2719 0.2866 0.2806 0.0056  -0.0204 -0.0198 404 TYR   B CB  
544 C CG  . TYR   A 69  ? 0.2488 0.2697 0.2597 0.0099  -0.0167 -0.0165 404 TYR   B CG  
545 C CD1 . TYR   A 69  ? 0.2709 0.2862 0.2789 0.0137  -0.0124 -0.0152 404 TYR   B CD1 
546 C CD2 . TYR   A 69  ? 0.3210 0.3533 0.3369 0.0099  -0.0178 -0.0150 404 TYR   B CD2 
547 C CE1 . TYR   A 69  ? 0.3111 0.3286 0.3191 0.0169  -0.0101 -0.0122 404 TYR   B CE1 
548 C CE2 . TYR   A 69  ? 0.2923 0.3273 0.3082 0.0150  -0.0153 -0.0127 404 TYR   B CE2 
549 C CZ  . TYR   A 69  ? 0.2637 0.2896 0.2747 0.0181  -0.0120 -0.0112 404 TYR   B CZ  
550 O OH  . TYR   A 69  ? 0.2519 0.2773 0.2612 0.0224  -0.0106 -0.0089 404 TYR   B OH  
551 N N   . LYS   A 70  ? 0.2862 0.2870 0.2760 0.0149  -0.0169 -0.0257 405 LYS   B N   
552 C CA  . LYS   A 70  ? 0.2598 0.2581 0.2423 0.0195  -0.0118 -0.0262 405 LYS   B CA  
553 C C   . LYS   A 70  ? 0.3362 0.3363 0.3252 0.0204  -0.0062 -0.0228 405 LYS   B C   
554 O O   . LYS   A 70  ? 0.2975 0.2966 0.2946 0.0190  -0.0062 -0.0225 405 LYS   B O   
555 C CB  . LYS   A 70  ? 0.3786 0.3694 0.3534 0.0217  -0.0115 -0.0318 405 LYS   B CB  
556 C CG  . LYS   A 70  ? 0.4109 0.3975 0.3770 0.0203  -0.0181 -0.0357 405 LYS   B CG  
557 C CD  . LYS   A 70  ? 0.5118 0.4910 0.4649 0.0246  -0.0161 -0.0412 405 LYS   B CD  
558 C CE  . LYS   A 70  ? 0.6244 0.6004 0.5649 0.0239  -0.0221 -0.0437 405 LYS   B CE  
559 N NZ  . LYS   A 70  ? 0.6989 0.6677 0.6384 0.0199  -0.0306 -0.0478 405 LYS   B NZ  
560 N N   . PHE   A 71  ? 0.3065 0.3079 0.2906 0.0223  -0.0022 -0.0201 406 PHE   B N   
561 C CA  . PHE   A 71  ? 0.3086 0.3115 0.2977 0.0219  0.0023  -0.0164 406 PHE   B CA  
562 C C   . PHE   A 71  ? 0.3473 0.3505 0.3302 0.0231  0.0083  -0.0168 406 PHE   B C   
563 O O   . PHE   A 71  ? 0.3596 0.3607 0.3305 0.0242  0.0090  -0.0172 406 PHE   B O   
564 C CB  . PHE   A 71  ? 0.3125 0.3158 0.3005 0.0217  0.0007  -0.0118 406 PHE   B CB  
565 C CG  . PHE   A 71  ? 0.2685 0.2710 0.2613 0.0204  0.0034  -0.0080 406 PHE   B CG  
566 C CD1 . PHE   A 71  ? 0.3214 0.3214 0.3088 0.0195  0.0073  -0.0051 406 PHE   B CD1 
567 C CD2 . PHE   A 71  ? 0.2411 0.2445 0.2424 0.0192  0.0016  -0.0072 406 PHE   B CD2 
568 C CE1 . PHE   A 71  ? 0.2681 0.2662 0.2594 0.0171  0.0087  -0.0016 406 PHE   B CE1 
569 C CE2 . PHE   A 71  ? 0.2795 0.2806 0.2836 0.0178  0.0031  -0.0041 406 PHE   B CE2 
570 C CZ  . PHE   A 71  ? 0.2790 0.2772 0.2785 0.0166  0.0062  -0.0014 406 PHE   B CZ  
571 N N   . LYS   A 72  ? 0.2792 0.2859 0.2700 0.0229  0.0127  -0.0169 407 LYS   B N   
572 C CA  . LYS   A 72  ? 0.3494 0.3603 0.3364 0.0235  0.0197  -0.0176 407 LYS   B CA  
573 C C   . LYS   A 72  ? 0.3606 0.3718 0.3431 0.0197  0.0231  -0.0114 407 LYS   B C   
574 O O   . LYS   A 72  ? 0.3601 0.3717 0.3502 0.0169  0.0227  -0.0077 407 LYS   B O   
575 C CB  . LYS   A 72  ? 0.3562 0.3737 0.3557 0.0254  0.0227  -0.0209 407 LYS   B CB  
576 C CG  . LYS   A 72  ? 0.4597 0.4867 0.4594 0.0256  0.0312  -0.0214 407 LYS   B CG  
577 C CD  . LYS   A 72  ? 0.4973 0.5341 0.5137 0.0270  0.0333  -0.0231 407 LYS   B CD  
578 C CE  . LYS   A 72  ? 0.5122 0.5443 0.5348 0.0325  0.0275  -0.0286 407 LYS   B CE  
579 N NZ  . LYS   A 72  ? 0.6156 0.6476 0.6322 0.0391  0.0297  -0.0361 407 LYS   B NZ  
580 N N   . ILE   A 73  ? 0.3134 0.3220 0.2813 0.0192  0.0259  -0.0101 408 ILE   B N   
581 C CA  . ILE   A 73  ? 0.3341 0.3393 0.2948 0.0146  0.0283  -0.0035 408 ILE   B CA  
582 C C   . ILE   A 73  ? 0.3881 0.4024 0.3520 0.0107  0.0370  -0.0023 408 ILE   B C   
583 O O   . ILE   A 73  ? 0.4090 0.4337 0.3827 0.0131  0.0412  -0.0072 408 ILE   B O   
584 C CB  . ILE   A 73  ? 0.3595 0.3550 0.3012 0.0152  0.0254  -0.0011 408 ILE   B CB  
585 C CG1 . ILE   A 73  ? 0.3972 0.3940 0.3263 0.0169  0.0294  -0.0047 408 ILE   B CG1 
586 C CG2 . ILE   A 73  ? 0.3976 0.3880 0.3402 0.0190  0.0163  -0.0020 408 ILE   B CG2 
587 C CD1 . ILE   A 73  ? 0.4496 0.4357 0.3573 0.0166  0.0268  -0.0011 408 ILE   B CD1 
588 N N   . LYS   A 74  ? 0.4213 0.4317 0.3773 0.0046  0.0395  0.0043  409 LYS   B N   
589 C CA  . LYS   A 74  ? 0.3950 0.4162 0.3578 -0.0016 0.0475  0.0068  409 LYS   B CA  
590 C C   . LYS   A 74  ? 0.4114 0.4450 0.3719 -0.0001 0.0564  0.0026  409 LYS   B C   
591 O O   . LYS   A 74  ? 0.4292 0.4787 0.4029 -0.0023 0.0633  0.0015  409 LYS   B O   
592 C CB  . LYS   A 74  ? 0.4288 0.4404 0.3794 -0.0100 0.0480  0.0153  409 LYS   B CB  
593 C CG  . LYS   A 74  ? 0.4093 0.4328 0.3698 -0.0189 0.0549  0.0189  409 LYS   B CG  
594 C CD  . LYS   A 74  ? 0.4657 0.4747 0.4142 -0.0283 0.0525  0.0278  409 LYS   B CD  
595 C CE  . LYS   A 74  ? 0.4191 0.4407 0.3728 -0.0396 0.0609  0.0323  409 LYS   B CE  
596 N NZ  . LYS   A 74  ? 0.4587 0.4912 0.4353 -0.0422 0.0591  0.0314  409 LYS   B NZ  
597 N N   . ASP   A 75  ? 0.4917 0.5193 0.4356 0.0039  0.0566  -0.0002 410 ASP   B N   
598 C CA  . ASP   A 75  ? 0.5847 0.6229 0.5234 0.0060  0.0656  -0.0049 410 ASP   B CA  
599 C C   . ASP   A 75  ? 0.5303 0.5759 0.4808 0.0150  0.0650  -0.0145 410 ASP   B C   
600 O O   . ASP   A 75  ? 0.4975 0.5514 0.4440 0.0191  0.0720  -0.0202 410 ASP   B O   
601 C CB  . ASP   A 75  ? 0.5319 0.5587 0.4437 0.0055  0.0663  -0.0032 410 ASP   B CB  
602 C CG  . ASP   A 75  ? 0.6464 0.6600 0.5487 0.0122  0.0565  -0.0071 410 ASP   B CG  
603 O OD1 . ASP   A 75  ? 0.4687 0.4816 0.3843 0.0167  0.0496  -0.0110 410 ASP   B OD1 
604 O OD2 . ASP   A 75  ? 0.5831 0.5869 0.4634 0.0122  0.0554  -0.0059 410 ASP   B OD2 
605 N N   . GLY   A 76  ? 0.4588 0.5010 0.4228 0.0181  0.0571  -0.0164 411 GLY   B N   
606 C CA  . GLY   A 76  ? 0.4185 0.4632 0.3918 0.0260  0.0546  -0.0246 411 GLY   B CA  
607 C C   . GLY   A 76  ? 0.4319 0.4632 0.3933 0.0303  0.0472  -0.0287 411 GLY   B C   
608 O O   . GLY   A 76  ? 0.4420 0.4707 0.4101 0.0355  0.0426  -0.0345 411 GLY   B O   
609 N N   . SER   A 77  ? 0.4284 0.4504 0.3720 0.0281  0.0451  -0.0257 412 SER   B N   
610 C CA  . SER   A 77  ? 0.4776 0.4886 0.4114 0.0314  0.0371  -0.0296 412 SER   B CA  
611 C C   . SER   A 77  ? 0.4146 0.4207 0.3584 0.0298  0.0280  -0.0269 412 SER   B C   
612 O O   . SER   A 77  ? 0.4734 0.4825 0.4283 0.0267  0.0280  -0.0220 412 SER   B O   
613 C CB  . SER   A 77  ? 0.4886 0.4922 0.4000 0.0303  0.0371  -0.0277 412 SER   B CB  
614 O OG  . SER   A 77  ? 0.5236 0.5232 0.4309 0.0253  0.0352  -0.0193 412 SER   B OG  
615 N N   . PHE   A 78  ? 0.3758 0.3748 0.3153 0.0316  0.0202  -0.0303 413 PHE   B N   
616 C CA  . PHE   A 78  ? 0.4085 0.4050 0.3563 0.0296  0.0122  -0.0282 413 PHE   B CA  
617 C C   . PHE   A 78  ? 0.4185 0.4106 0.3550 0.0289  0.0064  -0.0258 413 PHE   B C   
618 O O   . PHE   A 78  ? 0.5295 0.5170 0.4515 0.0304  0.0048  -0.0287 413 PHE   B O   
619 C CB  . PHE   A 78  ? 0.4443 0.4378 0.3989 0.0309  0.0072  -0.0336 413 PHE   B CB  
620 C CG  . PHE   A 78  ? 0.3301 0.3267 0.2977 0.0324  0.0103  -0.0353 413 PHE   B CG  
621 C CD1 . PHE   A 78  ? 0.4084 0.4059 0.3890 0.0298  0.0072  -0.0323 413 PHE   B CD1 
622 C CD2 . PHE   A 78  ? 0.4239 0.4231 0.3904 0.0369  0.0160  -0.0402 413 PHE   B CD2 
623 C CE1 . PHE   A 78  ? 0.3661 0.3654 0.3578 0.0316  0.0085  -0.0337 413 PHE   B CE1 
624 C CE2 . PHE   A 78  ? 0.4632 0.4663 0.4429 0.0396  0.0177  -0.0421 413 PHE   B CE2 
625 C CZ  . PHE   A 78  ? 0.3558 0.3581 0.3479 0.0368  0.0133  -0.0386 413 PHE   B CZ  
626 N N   . ILE   A 79  ? 0.3776 0.3709 0.3200 0.0273  0.0030  -0.0209 414 ILE   B N   
627 C CA  . ILE   A 79  ? 0.3342 0.3257 0.2706 0.0280  -0.0043 -0.0194 414 ILE   B CA  
628 C C   . ILE   A 79  ? 0.3663 0.3628 0.3162 0.0267  -0.0101 -0.0209 414 ILE   B C   
629 O O   . ILE   A 79  ? 0.4262 0.4253 0.3882 0.0249  -0.0083 -0.0211 414 ILE   B O   
630 C CB  . ILE   A 79  ? 0.3633 0.3524 0.2948 0.0285  -0.0044 -0.0131 414 ILE   B CB  
631 C CG1 . ILE   A 79  ? 0.3707 0.3619 0.3140 0.0267  -0.0007 -0.0096 414 ILE   B CG1 
632 C CG2 . ILE   A 79  ? 0.4556 0.4381 0.3695 0.0283  -0.0002 -0.0109 414 ILE   B CG2 
633 C CD1 . ILE   A 79  ? 0.4243 0.4104 0.3627 0.0280  -0.0033 -0.0042 414 ILE   B CD1 
634 N N   . THR   A 80  ? 0.3288 0.3274 0.2765 0.0271  -0.0174 -0.0216 415 THR   B N   
635 C CA  . THR   A 80  ? 0.2959 0.3018 0.2559 0.0246  -0.0228 -0.0228 415 THR   B CA  
636 C C   . THR   A 80  ? 0.3552 0.3685 0.3224 0.0265  -0.0246 -0.0189 415 THR   B C   
637 O O   . THR   A 80  ? 0.3978 0.4098 0.3572 0.0305  -0.0272 -0.0169 415 THR   B O   
638 C CB  . THR   A 80  ? 0.4622 0.4684 0.4172 0.0232  -0.0304 -0.0269 415 THR   B CB  
639 O OG1 . THR   A 80  ? 0.4714 0.4683 0.4175 0.0226  -0.0289 -0.0314 415 THR   B OG1 
640 C CG2 . THR   A 80  ? 0.3637 0.3796 0.3327 0.0185  -0.0357 -0.0275 415 THR   B CG2 
641 N N   . LEU   A 81  ? 0.3153 0.3348 0.2957 0.0242  -0.0233 -0.0180 416 LEU   B N   
642 C CA  . LEU   A 81  ? 0.2588 0.2855 0.2461 0.0269  -0.0238 -0.0152 416 LEU   B CA  
643 C C   . LEU   A 81  ? 0.2812 0.3207 0.2815 0.0233  -0.0265 -0.0165 416 LEU   B C   
644 O O   . LEU   A 81  ? 0.2968 0.3364 0.3012 0.0173  -0.0268 -0.0183 416 LEU   B O   
645 C CB  . LEU   A 81  ? 0.3297 0.3513 0.3185 0.0276  -0.0181 -0.0122 416 LEU   B CB  
646 C CG  . LEU   A 81  ? 0.3976 0.4083 0.3754 0.0293  -0.0145 -0.0098 416 LEU   B CG  
647 C CD1 . LEU   A 81  ? 0.3313 0.3386 0.3139 0.0276  -0.0096 -0.0075 416 LEU   B CD1 
648 C CD2 . LEU   A 81  ? 0.3551 0.3616 0.3225 0.0345  -0.0180 -0.0075 416 LEU   B CD2 
649 N N   . ARG   A 82  ? 0.2651 0.3152 0.2711 0.0272  -0.0285 -0.0156 417 ARG   B N   
650 C CA  . ARG   A 82  ? 0.2494 0.3145 0.2689 0.0244  -0.0285 -0.0160 417 ARG   B CA  
651 C C   . ARG   A 82  ? 0.3353 0.4020 0.3566 0.0303  -0.0251 -0.0141 417 ARG   B C   
652 O O   . ARG   A 82  ? 0.3128 0.3739 0.3270 0.0378  -0.0265 -0.0132 417 ARG   B O   
653 C CB  . ARG   A 82  ? 0.2776 0.3586 0.3039 0.0239  -0.0350 -0.0181 417 ARG   B CB  
654 C CG  . ARG   A 82  ? 0.4450 0.5447 0.4862 0.0189  -0.0342 -0.0184 417 ARG   B CG  
655 C CD  . ARG   A 82  ? 0.5052 0.6209 0.5548 0.0140  -0.0409 -0.0206 417 ARG   B CD  
656 N NE  . ARG   A 82  ? 0.4998 0.6272 0.5604 0.0034  -0.0389 -0.0200 417 ARG   B NE  
657 C CZ  . ARG   A 82  ? 0.6054 0.7487 0.6759 -0.0047 -0.0436 -0.0212 417 ARG   B CZ  
658 N NH1 . ARG   A 82  ? 0.5354 0.6864 0.6074 -0.0027 -0.0516 -0.0235 417 ARG   B NH1 
659 N NH2 . ARG   A 82  ? 0.6040 0.7555 0.6824 -0.0156 -0.0409 -0.0196 417 ARG   B NH2 
660 N N   . SER   A 83  ? 0.2301 0.3016 0.2587 0.0267  -0.0210 -0.0135 418 SER   B N   
661 C CA  . SER   A 83  ? 0.2882 0.3588 0.3166 0.0319  -0.0175 -0.0123 418 SER   B CA  
662 C C   . SER   A 83  ? 0.2703 0.3602 0.3096 0.0323  -0.0162 -0.0136 418 SER   B C   
663 O O   . SER   A 83  ? 0.3618 0.4642 0.4097 0.0246  -0.0161 -0.0141 418 SER   B O   
664 C CB  . SER   A 83  ? 0.3520 0.4091 0.3764 0.0280  -0.0131 -0.0104 418 SER   B CB  
665 O OG  . SER   A 83  ? 0.3482 0.3900 0.3633 0.0298  -0.0130 -0.0090 418 SER   B OG  
666 N N   . ARG   A 84  ? 0.3022 0.3940 0.3403 0.0410  -0.0151 -0.0142 419 ARG   B N   
667 C CA  . ARG   A 84  ? 0.2682 0.3781 0.3152 0.0434  -0.0121 -0.0160 419 ARG   B CA  
668 C C   . ARG   A 84  ? 0.3425 0.4414 0.3828 0.0448  -0.0073 -0.0151 419 ARG   B C   
669 O O   . ARG   A 84  ? 0.3013 0.3852 0.3319 0.0523  -0.0084 -0.0150 419 ARG   B O   
670 C CB  . ARG   A 84  ? 0.2655 0.3879 0.3162 0.0552  -0.0158 -0.0189 419 ARG   B CB  
671 C CG  . ARG   A 84  ? 0.3069 0.4420 0.3647 0.0543  -0.0219 -0.0201 419 ARG   B CG  
672 C CD  . ARG   A 84  ? 0.2891 0.4400 0.3532 0.0670  -0.0262 -0.0233 419 ARG   B CD  
673 N NE  . ARG   A 84  ? 0.3708 0.5022 0.4210 0.0791  -0.0298 -0.0232 419 ARG   B NE  
674 C CZ  . ARG   A 84  ? 0.3903 0.5069 0.4300 0.0819  -0.0364 -0.0218 419 ARG   B CZ  
675 N NH1 . ARG   A 84  ? 0.3832 0.5025 0.4244 0.0745  -0.0399 -0.0210 419 ARG   B NH1 
676 N NH2 . ARG   A 84  ? 0.4583 0.5558 0.4841 0.0918  -0.0398 -0.0210 419 ARG   B NH2 
677 N N   . TRP   A 85  ? 0.2660 0.3715 0.3102 0.0374  -0.0026 -0.0144 420 TRP   B N   
678 C CA  . TRP   A 85  ? 0.3147 0.4087 0.3512 0.0372  0.0013  -0.0135 420 TRP   B CA  
679 C C   . TRP   A 85  ? 0.3406 0.4502 0.3801 0.0415  0.0059  -0.0159 420 TRP   B C   
680 O O   . TRP   A 85  ? 0.3011 0.4328 0.3510 0.0372  0.0086  -0.0167 420 TRP   B O   
681 C CB  . TRP   A 85  ? 0.2660 0.3514 0.3009 0.0256  0.0028  -0.0104 420 TRP   B CB  
682 C CG  . TRP   A 85  ? 0.3035 0.3741 0.3353 0.0219  -0.0006 -0.0087 420 TRP   B CG  
683 C CD1 . TRP   A 85  ? 0.2285 0.2905 0.2566 0.0269  -0.0037 -0.0090 420 TRP   B CD1 
684 C CD2 . TRP   A 85  ? 0.2139 0.2760 0.2450 0.0129  -0.0010 -0.0066 420 TRP   B CD2 
685 N NE1 . TRP   A 85  ? 0.2791 0.3305 0.3053 0.0216  -0.0050 -0.0077 420 TRP   B NE1 
686 C CE2 . TRP   A 85  ? 0.2473 0.2982 0.2758 0.0138  -0.0038 -0.0066 420 TRP   B CE2 
687 C CE3 . TRP   A 85  ? 0.2437 0.3057 0.2751 0.0044  0.0005  -0.0048 420 TRP   B CE3 
688 C CZ2 . TRP   A 85  ? 0.2262 0.2674 0.2537 0.0079  -0.0051 -0.0057 420 TRP   B CZ2 
689 C CZ3 . TRP   A 85  ? 0.2345 0.2843 0.2640 -0.0017 -0.0020 -0.0034 420 TRP   B CZ3 
690 C CH2 . TRP   A 85  ? 0.2278 0.2678 0.2559 0.0008  -0.0047 -0.0043 420 TRP   B CH2 
691 N N   . PHE   A 86  ? 0.3222 0.4199 0.3518 0.0489  0.0072  -0.0172 421 PHE   B N   
692 C CA  . PHE   A 86  ? 0.3911 0.4989 0.4193 0.0532  0.0125  -0.0199 421 PHE   B CA  
693 C C   . PHE   A 86  ? 0.2994 0.3862 0.3143 0.0502  0.0138  -0.0182 421 PHE   B C   
694 O O   . PHE   A 86  ? 0.2939 0.3592 0.2990 0.0541  0.0100  -0.0177 421 PHE   B O   
695 C CB  . PHE   A 86  ? 0.2895 0.4024 0.3167 0.0689  0.0112  -0.0249 421 PHE   B CB  
696 C CG  . PHE   A 86  ? 0.3157 0.4524 0.3571 0.0738  0.0092  -0.0273 421 PHE   B CG  
697 C CD1 . PHE   A 86  ? 0.4154 0.5454 0.4579 0.0757  0.0022  -0.0261 421 PHE   B CD1 
698 C CD2 . PHE   A 86  ? 0.3216 0.4886 0.3754 0.0759  0.0142  -0.0306 421 PHE   B CD2 
699 C CE1 . PHE   A 86  ? 0.4117 0.5631 0.4667 0.0803  -0.0012 -0.0284 421 PHE   B CE1 
700 C CE2 . PHE   A 86  ? 0.3685 0.5601 0.4376 0.0802  0.0114  -0.0329 421 PHE   B CE2 
701 C CZ  . PHE   A 86  ? 0.3239 0.5069 0.3934 0.0826  0.0031  -0.0319 421 PHE   B CZ  
702 N N   . SER   A 87  ? 0.3489 0.4416 0.3627 0.0424  0.0187  -0.0169 422 SER   B N   
703 C CA  . SER   A 87  ? 0.3676 0.4420 0.3681 0.0399  0.0195  -0.0156 422 SER   B CA  
704 C C   . SER   A 87  ? 0.3627 0.4396 0.3546 0.0498  0.0233  -0.0202 422 SER   B C   
705 O O   . SER   A 87  ? 0.5093 0.6087 0.5065 0.0519  0.0293  -0.0229 422 SER   B O   
706 C CB  . SER   A 87  ? 0.3277 0.4035 0.3280 0.0265  0.0218  -0.0115 422 SER   B CB  
707 O OG  . SER   A 87  ? 0.4190 0.5155 0.4217 0.0244  0.0287  -0.0126 422 SER   B OG  
708 N N   . PHE   A 88  ? 0.4059 0.4602 0.3845 0.0557  0.0198  -0.0214 423 PHE   B N   
709 C CA  . PHE   A 88  ? 0.4631 0.5140 0.4302 0.0667  0.0219  -0.0267 423 PHE   B CA  
710 C C   . PHE   A 88  ? 0.5170 0.5590 0.4711 0.0609  0.0248  -0.0258 423 PHE   B C   
711 O O   . PHE   A 88  ? 0.4824 0.5038 0.4289 0.0540  0.0203  -0.0223 423 PHE   B O   
712 C CB  . PHE   A 88  ? 0.4801 0.5080 0.4374 0.0763  0.0151  -0.0288 423 PHE   B CB  
713 C CG  . PHE   A 88  ? 0.7180 0.7380 0.6608 0.0887  0.0160  -0.0350 423 PHE   B CG  
714 C CD1 . PHE   A 88  ? 0.6550 0.6972 0.5999 0.0956  0.0235  -0.0401 423 PHE   B CD1 
715 C CD2 . PHE   A 88  ? 0.6570 0.6473 0.5835 0.0927  0.0095  -0.0359 423 PHE   B CD2 
716 C CE1 . PHE   A 88  ? 0.6007 0.6353 0.5310 0.1084  0.0246  -0.0469 423 PHE   B CE1 
717 C CE2 . PHE   A 88  ? 0.6617 0.6417 0.5726 0.1046  0.0095  -0.0423 423 PHE   B CE2 
718 C CZ  . PHE   A 88  ? 0.6712 0.6730 0.5835 0.1132  0.0172  -0.0482 423 PHE   B CZ  
719 N N   . MET   A 89  ? 0.4792 0.5374 0.4303 0.0640  0.0323  -0.0293 424 MET   B N   
720 C CA  . MET   A 89  ? 0.4845 0.5342 0.4195 0.0604  0.0356  -0.0293 424 MET   B CA  
721 C C   . MET   A 89  ? 0.5438 0.5786 0.4620 0.0738  0.0346  -0.0359 424 MET   B C   
722 O O   . MET   A 89  ? 0.5507 0.5977 0.4711 0.0869  0.0375  -0.0422 424 MET   B O   
723 C CB  . MET   A 89  ? 0.5234 0.5996 0.4626 0.0545  0.0455  -0.0289 424 MET   B CB  
724 C CG  . MET   A 89  ? 0.5168 0.5822 0.4378 0.0475  0.0485  -0.0271 424 MET   B CG  
725 S SD  . MET   A 89  ? 0.7649 0.8613 0.6860 0.0421  0.0618  -0.0274 424 MET   B SD  
726 C CE  . MET   A 89  ? 0.5905 0.6952 0.5258 0.0230  0.0607  -0.0182 424 MET   B CE  
727 N N   . ASN   A 90  ? 0.4837 0.4920 0.3848 0.0709  0.0297  -0.0349 425 ASN   B N   
728 C CA  . ASN   A 90  ? 0.5570 0.5500 0.4386 0.0820  0.0291  -0.0414 425 ASN   B CA  
729 C C   . ASN   A 90  ? 0.6187 0.6333 0.4954 0.0870  0.0400  -0.0462 425 ASN   B C   
730 O O   . ASN   A 90  ? 0.6168 0.6405 0.4909 0.0762  0.0456  -0.0425 425 ASN   B O   
731 C CB  . ASN   A 90  ? 0.6195 0.5830 0.4834 0.0755  0.0222  -0.0390 425 ASN   B CB  
732 C CG  . ASN   A 90  ? 0.6777 0.6219 0.5190 0.0866  0.0203  -0.0462 425 ASN   B CG  
733 O OD1 . ASN   A 90  ? 0.6647 0.6154 0.4933 0.0907  0.0272  -0.0505 425 ASN   B OD1 
734 N ND2 . ASN   A 90  ? 0.7249 0.6441 0.5595 0.0909  0.0108  -0.0474 425 ASN   B ND2 
735 N N   . PRO   A 91  ? 0.5974 0.6206 0.4717 0.1030  0.0434  -0.0544 426 PRO   B N   
736 C CA  . PRO   A 91  ? 0.6342 0.6842 0.5070 0.1076  0.0555  -0.0593 426 PRO   B CA  
737 C C   . PRO   A 91  ? 0.5635 0.6001 0.4111 0.1054  0.0591  -0.0610 426 PRO   B C   
738 O O   . PRO   A 91  ? 0.6220 0.6812 0.4680 0.1018  0.0702  -0.0615 426 PRO   B O   
739 C CB  . PRO   A 91  ? 0.5367 0.5963 0.4137 0.1279  0.0562  -0.0684 426 PRO   B CB  
740 C CG  . PRO   A 91  ? 0.6578 0.6826 0.5277 0.1338  0.0426  -0.0685 426 PRO   B CG  
741 C CD  . PRO   A 91  ? 0.6302 0.6304 0.4937 0.1175  0.0358  -0.0603 426 PRO   B CD  
742 N N   . TRP   A 92  ? 0.5807 0.5816 0.4086 0.1066  0.0499  -0.0617 427 TRP   B N   
743 C CA  . TRP   A 92  ? 0.6648 0.6491 0.4663 0.1049  0.0513  -0.0637 427 TRP   B CA  
744 C C   . TRP   A 92  ? 0.6346 0.6160 0.4337 0.0863  0.0511  -0.0546 427 TRP   B C   
745 O O   . TRP   A 92  ? 0.5464 0.5439 0.3395 0.0802  0.0607  -0.0533 427 TRP   B O   
746 C CB  . TRP   A 92  ? 0.7466 0.6929 0.5278 0.1124  0.0399  -0.0679 427 TRP   B CB  
747 C CG  . TRP   A 92  ? 0.8878 0.8305 0.6576 0.1328  0.0414  -0.0792 427 TRP   B CG  
748 C CD1 . TRP   A 92  ? 0.9650 0.9004 0.7098 0.1431  0.0460  -0.0878 427 TRP   B CD1 
749 C CD2 . TRP   A 92  ? 0.9344 0.8790 0.7153 0.1472  0.0379  -0.0839 427 TRP   B CD2 
750 N NE1 . TRP   A 92  ? 0.9545 0.8878 0.6967 0.1622  0.0451  -0.0972 427 TRP   B NE1 
751 C CE2 . TRP   A 92  ? 0.9846 0.9221 0.7461 0.1665  0.0402  -0.0958 427 TRP   B CE2 
752 C CE3 . TRP   A 92  ? 0.8935 0.8435 0.6959 0.1466  0.0328  -0.0799 427 TRP   B CE3 
753 C CZ2 . TRP   A 92  ? 1.0177 0.9545 0.7881 0.1803  0.0354  -0.0999 427 TRP   B CZ2 
754 C CZ3 . TRP   A 92  ? 1.0610 1.0086 0.8655 0.1639  0.0294  -0.0865 427 TRP   B CZ3 
755 C CH2 . TRP   A 92  ? 1.1417 1.0823 0.9303 0.1808  0.0304  -0.0964 427 TRP   B CH2 
756 N N   . THR   A 93  ? 0.5568 0.5177 0.3600 0.0770  0.0401  -0.0482 428 THR   B N   
757 C CA  . THR   A 93  ? 0.7077 0.6622 0.5085 0.0607  0.0375  -0.0397 428 THR   B CA  
758 C C   . THR   A 93  ? 0.5881 0.5703 0.4078 0.0505  0.0449  -0.0337 428 THR   B C   
759 O O   . THR   A 93  ? 0.7010 0.6861 0.5132 0.0394  0.0485  -0.0287 428 THR   B O   
760 C CB  . THR   A 93  ? 0.5619 0.4919 0.3666 0.0547  0.0240  -0.0349 428 THR   B CB  
761 O OG1 . THR   A 93  ? 0.6171 0.5564 0.4449 0.0563  0.0219  -0.0335 428 THR   B OG1 
762 C CG2 . THR   A 93  ? 0.6872 0.5877 0.4717 0.0616  0.0154  -0.0399 428 THR   B CG2 
763 N N   . LYS   A 94  ? 0.5923 0.5923 0.4352 0.0536  0.0460  -0.0338 429 LYS   B N   
764 C CA  . LYS   A 94  ? 0.5596 0.5856 0.4214 0.0440  0.0519  -0.0288 429 LYS   B CA  
765 C C   . LYS   A 94  ? 0.6410 0.6581 0.5153 0.0326  0.0438  -0.0211 429 LYS   B C   
766 O O   . LYS   A 94  ? 0.7119 0.7433 0.5967 0.0219  0.0469  -0.0159 429 LYS   B O   
767 C CB  . LYS   A 94  ? 0.5894 0.6298 0.4408 0.0360  0.0620  -0.0269 429 LYS   B CB  
768 C CG  . LYS   A 94  ? 0.5549 0.6065 0.3931 0.0477  0.0715  -0.0351 429 LYS   B CG  
769 C CD  . LYS   A 94  ? 0.5777 0.6640 0.4364 0.0567  0.0800  -0.0402 429 LYS   B CD  
770 C CE  . LYS   A 94  ? 0.5407 0.6404 0.3871 0.0701  0.0900  -0.0494 429 LYS   B CE  
771 N NZ  . LYS   A 94  ? 0.6580 0.7938 0.5264 0.0806  0.0974  -0.0551 429 LYS   B NZ  
772 N N   . GLU   A 95  ? 0.5662 0.5597 0.4388 0.0344  0.0336  -0.0205 430 GLU   B N   
773 C CA  . GLU   A 95  ? 0.6288 0.6153 0.5137 0.0256  0.0265  -0.0144 430 GLU   B CA  
774 C C   . GLU   A 95  ? 0.5663 0.5590 0.4688 0.0314  0.0240  -0.0159 430 GLU   B C   
775 O O   . GLU   A 95  ? 0.4597 0.4495 0.3600 0.0426  0.0233  -0.0211 430 GLU   B O   
776 C CB  . GLU   A 95  ? 0.6312 0.5905 0.5042 0.0218  0.0169  -0.0119 430 GLU   B CB  
777 C CG  . GLU   A 95  ? 0.6716 0.6131 0.5411 0.0295  0.0097  -0.0154 430 GLU   B CG  
778 C CD  . GLU   A 95  ? 0.8898 0.8068 0.7439 0.0254  0.0011  -0.0139 430 GLU   B CD  
779 O OE1 . GLU   A 95  ? 0.8796 0.7860 0.7415 0.0217  -0.0071 -0.0110 430 GLU   B OE1 
780 O OE2 . GLU   A 95  ? 0.7946 0.7044 0.6291 0.0256  0.0028  -0.0156 430 GLU   B OE2 
781 N N   . VAL   A 96  ? 0.4711 0.4710 0.3891 0.0242  0.0224  -0.0115 431 VAL   B N   
782 C CA  . VAL   A 96  ? 0.3941 0.3988 0.3271 0.0286  0.0197  -0.0123 431 VAL   B CA  
783 C C   . VAL   A 96  ? 0.4521 0.4342 0.3816 0.0300  0.0113  -0.0116 431 VAL   B C   
784 O O   . VAL   A 96  ? 0.5888 0.5581 0.5157 0.0227  0.0064  -0.0079 431 VAL   B O   
785 C CB  . VAL   A 96  ? 0.5262 0.5446 0.4747 0.0202  0.0205  -0.0084 431 VAL   B CB  
786 C CG1 . VAL   A 96  ? 0.4939 0.5202 0.4563 0.0258  0.0188  -0.0100 431 VAL   B CG1 
787 C CG2 . VAL   A 96  ? 0.5028 0.5416 0.4528 0.0146  0.0283  -0.0076 431 VAL   B CG2 
788 N N   . GLU   A 97  ? 0.4213 0.3983 0.3504 0.0391  0.0092  -0.0150 432 GLU   B N   
789 C CA  . GLU   A 97  ? 0.5679 0.5239 0.4927 0.0393  0.0015  -0.0141 432 GLU   B CA  
790 C C   . GLU   A 97  ? 0.6115 0.5694 0.5497 0.0379  -0.0012 -0.0117 432 GLU   B C   
791 O O   . GLU   A 97  ? 0.5103 0.4547 0.4486 0.0341  -0.0067 -0.0093 432 GLU   B O   
792 C CB  . GLU   A 97  ? 0.6013 0.5435 0.5115 0.0493  -0.0004 -0.0191 432 GLU   B CB  
793 C CG  . GLU   A 97  ? 0.6619 0.5928 0.5543 0.0490  -0.0005 -0.0211 432 GLU   B CG  
794 C CD  . GLU   A 97  ? 0.6664 0.5866 0.5428 0.0609  -0.0007 -0.0277 432 GLU   B CD  
795 O OE1 . GLU   A 97  ? 0.7152 0.6384 0.5954 0.0700  -0.0005 -0.0308 432 GLU   B OE1 
796 O OE2 . GLU   A 97  ? 0.7316 0.6395 0.5907 0.0616  -0.0015 -0.0302 432 GLU   B OE2 
797 N N   . TYR   A 98  ? 0.4480 0.4234 0.3974 0.0402  0.0025  -0.0122 433 TYR   B N   
798 C CA  . TYR   A 98  ? 0.4380 0.4150 0.3981 0.0382  0.0001  -0.0099 433 TYR   B CA  
799 C C   . TYR   A 98  ? 0.3557 0.3535 0.3268 0.0402  0.0039  -0.0109 433 TYR   B C   
800 O O   . TYR   A 98  ? 0.3860 0.3981 0.3577 0.0439  0.0084  -0.0136 433 TYR   B O   
801 C CB  . TYR   A 98  ? 0.3768 0.3383 0.3312 0.0431  -0.0046 -0.0103 433 TYR   B CB  
802 C CG  . TYR   A 98  ? 0.5016 0.4625 0.4487 0.0546  -0.0042 -0.0148 433 TYR   B CG  
803 C CD1 . TYR   A 98  ? 0.6662 0.6177 0.5999 0.0600  -0.0042 -0.0184 433 TYR   B CD1 
804 C CD2 . TYR   A 98  ? 0.5618 0.5317 0.5147 0.0610  -0.0041 -0.0159 433 TYR   B CD2 
805 C CE1 . TYR   A 98  ? 0.7085 0.6593 0.6351 0.0724  -0.0040 -0.0235 433 TYR   B CE1 
806 C CE2 . TYR   A 98  ? 0.6206 0.5904 0.5673 0.0733  -0.0045 -0.0206 433 TYR   B CE2 
807 C CZ  . TYR   A 98  ? 0.7728 0.7331 0.7066 0.0794  -0.0043 -0.0246 433 TYR   B CZ  
808 O OH  . TYR   A 98  ? 0.7932 0.7526 0.7202 0.0934  -0.0050 -0.0301 433 TYR   B OH  
809 N N   . ILE   A 99  ? 0.2877 0.2882 0.2677 0.0374  0.0022  -0.0089 434 ILE   B N   
810 C CA  . ILE   A 99  ? 0.3004 0.3181 0.2906 0.0389  0.0037  -0.0097 434 ILE   B CA  
811 C C   . ILE   A 99  ? 0.3039 0.3153 0.2933 0.0447  0.0001  -0.0099 434 ILE   B C   
812 O O   . ILE   A 99  ? 0.3147 0.3128 0.3015 0.0415  -0.0026 -0.0074 434 ILE   B O   
813 C CB  . ILE   A 99  ? 0.3447 0.3697 0.3436 0.0293  0.0044  -0.0071 434 ILE   B CB  
814 C CG1 . ILE   A 99  ? 0.2964 0.3260 0.2934 0.0232  0.0076  -0.0062 434 ILE   B CG1 
815 C CG2 . ILE   A 99  ? 0.2676 0.3067 0.2759 0.0303  0.0040  -0.0079 434 ILE   B CG2 
816 C CD1 . ILE   A 99  ? 0.3171 0.3301 0.3066 0.0184  0.0053  -0.0038 434 ILE   B CD1 
817 N N   . VAL   A 100 ? 0.2473 0.2689 0.2387 0.0531  0.0001  -0.0128 435 VAL   B N   
818 C CA  . VAL   A 100 ? 0.3095 0.3261 0.2993 0.0589  -0.0040 -0.0128 435 VAL   B CA  
819 C C   . VAL   A 100 ? 0.3529 0.3840 0.3534 0.0549  -0.0042 -0.0120 435 VAL   B C   
820 O O   . VAL   A 100 ? 0.3371 0.3879 0.3473 0.0539  -0.0019 -0.0136 435 VAL   B O   
821 C CB  . VAL   A 100 ? 0.4072 0.4250 0.3922 0.0720  -0.0056 -0.0168 435 VAL   B CB  
822 C CG1 . VAL   A 100 ? 0.3523 0.3621 0.3333 0.0777  -0.0112 -0.0160 435 VAL   B CG1 
823 C CG2 . VAL   A 100 ? 0.3674 0.3684 0.3394 0.0761  -0.0060 -0.0184 435 VAL   B CG2 
824 N N   . SER   A 101 ? 0.3165 0.3380 0.3147 0.0521  -0.0069 -0.0095 436 SER   B N   
825 C CA  . SER   A 101 ? 0.2632 0.2946 0.2688 0.0477  -0.0075 -0.0089 436 SER   B CA  
826 C C   . SER   A 101 ? 0.3553 0.3817 0.3554 0.0538  -0.0119 -0.0087 436 SER   B C   
827 O O   . SER   A 101 ? 0.3061 0.3157 0.2965 0.0537  -0.0134 -0.0063 436 SER   B O   
828 C CB  . SER   A 101 ? 0.2976 0.3222 0.3043 0.0383  -0.0062 -0.0065 436 SER   B CB  
829 O OG  . SER   A 101 ? 0.3404 0.3704 0.3509 0.0352  -0.0075 -0.0066 436 SER   B OG  
830 N N   . THR   A 102 ? 0.3512 0.3925 0.3572 0.0588  -0.0143 -0.0111 437 THR   B N   
831 C CA  . THR   A 102 ? 0.3299 0.3672 0.3304 0.0639  -0.0196 -0.0107 437 THR   B CA  
832 C C   . THR   A 102 ? 0.2967 0.3377 0.3001 0.0563  -0.0201 -0.0098 437 THR   B C   
833 O O   . THR   A 102 ? 0.3747 0.4316 0.3889 0.0518  -0.0195 -0.0115 437 THR   B O   
834 C CB  . THR   A 102 ? 0.3477 0.3997 0.3535 0.0742  -0.0234 -0.0141 437 THR   B CB  
835 O OG1 . THR   A 102 ? 0.3535 0.4029 0.3565 0.0824  -0.0224 -0.0162 437 THR   B OG1 
836 C CG2 . THR   A 102 ? 0.3248 0.3675 0.3213 0.0803  -0.0303 -0.0131 437 THR   B CG2 
837 N N   . ASN   A 103 ? 0.3398 0.3654 0.3324 0.0548  -0.0212 -0.0073 438 ASN   B N   
838 C CA  . ASN   A 103 ? 0.3121 0.3370 0.3041 0.0479  -0.0205 -0.0068 438 ASN   B CA  
839 C C   . ASN   A 103 ? 0.2937 0.3162 0.2774 0.0517  -0.0258 -0.0067 438 ASN   B C   
840 O O   . ASN   A 103 ? 0.3624 0.3703 0.3329 0.0549  -0.0275 -0.0041 438 ASN   B O   
841 C CB  . ASN   A 103 ? 0.3362 0.3474 0.3225 0.0424  -0.0162 -0.0042 438 ASN   B CB  
842 C CG  . ASN   A 103 ? 0.3347 0.3454 0.3266 0.0400  -0.0127 -0.0039 438 ASN   B CG  
843 O OD1 . ASN   A 103 ? 0.3261 0.3472 0.3275 0.0372  -0.0114 -0.0056 438 ASN   B OD1 
844 N ND2 . ASN   A 103 ? 0.2192 0.2169 0.2041 0.0405  -0.0118 -0.0015 438 ASN   B ND2 
845 N N   . THR   A 104 ? 0.2952 0.3305 0.2854 0.0502  -0.0289 -0.0093 439 THR   B N   
846 C CA  . THR   A 104 ? 0.3489 0.3836 0.3316 0.0540  -0.0354 -0.0098 439 THR   B CA  
847 C C   . THR   A 104 ? 0.3296 0.3581 0.3050 0.0477  -0.0347 -0.0101 439 THR   B C   
848 O O   . THR   A 104 ? 0.3674 0.4016 0.3504 0.0412  -0.0324 -0.0121 439 THR   B O   
849 C CB  . THR   A 104 ? 0.3188 0.3737 0.3141 0.0571  -0.0408 -0.0130 439 THR   B CB  
850 O OG1 . THR   A 104 ? 0.4447 0.5061 0.4458 0.0648  -0.0409 -0.0135 439 THR   B OG1 
851 C CG2 . THR   A 104 ? 0.3455 0.3993 0.3326 0.0612  -0.0491 -0.0135 439 THR   B CG2 
852 N N   . VAL   A 105 ? 0.3405 0.3561 0.2998 0.0499  -0.0368 -0.0082 440 VAL   B N   
853 C CA  . VAL   A 105 ? 0.3714 0.3807 0.3210 0.0453  -0.0356 -0.0090 440 VAL   B CA  
854 C C   . VAL   A 105 ? 0.3905 0.4092 0.3427 0.0446  -0.0424 -0.0128 440 VAL   B C   
855 O O   . VAL   A 105 ? 0.4357 0.4596 0.3872 0.0498  -0.0501 -0.0132 440 VAL   B O   
856 C CB  . VAL   A 105 ? 0.4487 0.4415 0.3778 0.0471  -0.0353 -0.0053 440 VAL   B CB  
857 C CG1 . VAL   A 105 ? 0.3879 0.3760 0.3057 0.0432  -0.0337 -0.0071 440 VAL   B CG1 
858 C CG2 . VAL   A 105 ? 0.4196 0.4027 0.3461 0.0453  -0.0287 -0.0013 440 VAL   B CG2 
859 N N   . VAL   A 106 ? 0.4494 0.4697 0.4045 0.0385  -0.0404 -0.0159 441 VAL   B N   
860 C CA  . VAL   A 106 ? 0.6093 0.6363 0.5659 0.0360  -0.0473 -0.0198 441 VAL   B CA  
861 C C   . VAL   A 106 ? 0.6124 0.6568 0.5833 0.0380  -0.0541 -0.0205 441 VAL   B C   
862 O O   . VAL   A 106 ? 0.6889 0.7457 0.6734 0.0324  -0.0557 -0.0228 441 VAL   B O   
863 C CB  . VAL   A 106 ? 0.5803 0.5964 0.5172 0.0381  -0.0516 -0.0206 441 VAL   B CB  
864 C CG1 . VAL   A 106 ? 0.5420 0.5439 0.4649 0.0368  -0.0434 -0.0197 441 VAL   B CG1 
865 C CG2 . VAL   A 106 ? 0.5020 0.5172 0.4318 0.0454  -0.0579 -0.0177 441 VAL   B CG2 
866 C C14 B A1H3P B .   ? 0.2527 0.2655 0.2709 0.0070  -0.0039 -0.0016 501 A1H3P B C14 
867 C C11 B A1H3P B .   ? 0.3167 0.3194 0.3176 0.0242  -0.0044 -0.0022 501 A1H3P B C11 
868 C C13 B A1H3P B .   ? 0.2530 0.2660 0.2732 0.0089  -0.0047 -0.0029 501 A1H3P B C13 
869 C C01 B A1H3P B .   ? 0.2923 0.2955 0.2957 0.0098  -0.0015 0.0000  501 A1H3P B C01 
870 C C02 B A1H3P B .   ? 0.2772 0.2935 0.2873 0.0108  -0.0002 -0.0015 501 A1H3P B C02 
871 C C03 B A1H3P B .   ? 0.2414 0.2570 0.2561 0.0115  -0.0020 -0.0019 501 A1H3P B C03 
872 C C04 B A1H3P B .   ? 0.2481 0.2655 0.2616 0.0177  -0.0021 -0.0031 501 A1H3P B C04 
873 C C05 B A1H3P B .   ? 0.2361 0.2528 0.2509 0.0186  -0.0033 -0.0034 501 A1H3P B C05 
874 C C06 B A1H3P B .   ? 0.2378 0.2531 0.2559 0.0142  -0.0041 -0.0035 501 A1H3P B C06 
875 C C08 B A1H3P B .   ? 0.2415 0.2538 0.2538 0.0207  -0.0046 -0.0038 501 A1H3P B C08 
876 C C09 B A1H3P B .   ? 0.2808 0.2890 0.2899 0.0206  -0.0042 -0.0039 501 A1H3P B C09 
877 C C15 B A1H3P B .   ? 0.2623 0.2695 0.2811 0.0011  -0.0058 -0.0006 501 A1H3P B C15 
878 C C16 B A1H3P B .   ? 0.2703 0.2748 0.2918 0.0009  -0.0077 -0.0020 501 A1H3P B C16 
879 F F10 B A1H3P B .   ? 0.2875 0.2909 0.2987 0.0179  -0.0025 -0.0033 501 A1H3P B F10 
880 O O07 B A1H3P B .   ? 0.2392 0.2537 0.2565 0.0157  -0.0047 -0.0044 501 A1H3P B O07 
881 O O12 B A1H3P B .   ? 0.2639 0.2691 0.2615 0.0252  -0.0053 -0.0035 501 A1H3P B O12 
882 O O17 B A1H3P B .   ? 0.2527 0.2616 0.2749 0.0053  -0.0065 -0.0034 501 A1H3P B O17 
898 C C01 A A1H3Q C .   ? 0.2477 0.2518 0.2555 0.0041  -0.0027 0.0011  502 A1H3Q B C01 
899 C C02 A A1H3Q C .   ? 0.2701 0.2853 0.2807 0.0093  -0.0006 -0.0011 502 A1H3Q B C02 
900 C C03 A A1H3Q C .   ? 0.2428 0.2579 0.2576 0.0109  -0.0022 -0.0018 502 A1H3Q B C03 
901 C C04 A A1H3Q C .   ? 0.2506 0.2666 0.2639 0.0172  -0.0022 -0.0029 502 A1H3Q B C04 
902 C C05 A A1H3Q C .   ? 0.2398 0.2549 0.2544 0.0183  -0.0033 -0.0032 502 A1H3Q B C05 
903 C C06 A A1H3Q C .   ? 0.2374 0.2517 0.2554 0.0140  -0.0041 -0.0034 502 A1H3Q B C06 
904 C C08 A A1H3Q C .   ? 0.2400 0.2543 0.2533 0.0200  -0.0049 -0.0044 502 A1H3Q B C08 
905 C C09 A A1H3Q C .   ? 0.2825 0.2887 0.2914 0.0204  -0.0038 -0.0033 502 A1H3Q B C09 
906 C C11 A A1H3Q C .   ? 0.2754 0.2822 0.2783 0.0235  -0.0048 -0.0037 502 A1H3Q B C11 
907 C C13 A A1H3Q C .   ? 0.2593 0.2720 0.2796 0.0087  -0.0047 -0.0029 502 A1H3Q B C13 
908 C C14 A A1H3Q C .   ? 0.2489 0.2616 0.2673 0.0067  -0.0040 -0.0016 502 A1H3Q B C14 
909 C C15 A A1H3Q C .   ? 0.2637 0.2717 0.2828 0.0009  -0.0058 -0.0007 502 A1H3Q B C15 
910 C C16 A A1H3Q C .   ? 0.2699 0.2753 0.2916 0.0007  -0.0077 -0.0021 502 A1H3Q B C16 
911 F F10 A A1H3Q C .   ? 0.3103 0.3154 0.3230 0.0172  -0.0028 -0.0042 502 A1H3Q B F10 
912 O O07 A A1H3Q C .   ? 0.2458 0.2591 0.2633 0.0153  -0.0046 -0.0043 502 A1H3Q B O07 
913 O O12 A A1H3Q C .   ? 0.3280 0.3275 0.3233 0.0266  -0.0051 -0.0013 502 A1H3Q B O12 
914 O O17 A A1H3Q C .   ? 0.2489 0.2580 0.2711 0.0052  -0.0065 -0.0034 502 A1H3Q B O17 
930 O O   . HOH   D .   ? 0.3093 0.3021 0.2928 0.0249  -0.0025 0.0002  601 HOH   B O   
931 O O   . HOH   D .   ? 0.2605 0.4037 0.2982 0.0262  0.0268  -0.0154 602 HOH   B O   
932 O O   . HOH   D .   ? 0.3296 0.2591 0.3192 -0.0479 -0.0416 0.0034  603 HOH   B O   
933 O O   . HOH   D .   ? 0.3119 0.2307 0.3044 -0.0077 -0.0449 -0.0257 604 HOH   B O   
934 O O   . HOH   D .   ? 0.3740 0.4415 0.3883 0.0766  -0.0111 -0.0190 605 HOH   B O   
935 O O   . HOH   D .   ? 0.3518 0.2988 0.3485 -0.0284 -0.0442 -0.0200 606 HOH   B O   
936 O O   . HOH   D .   ? 0.4921 0.3244 0.3743 -0.0350 -0.0204 0.0506  607 HOH   B O   
937 O O   . HOH   D .   ? 0.5327 0.4815 0.5142 -0.0183 -0.0502 -0.0359 608 HOH   B O   
938 O O   . HOH   D .   ? 0.3432 0.2828 0.2932 0.0156  -0.0131 -0.0012 609 HOH   B O   
939 O O   . HOH   D .   ? 0.4230 0.2540 0.2886 -0.0753 -0.0079 0.0712  610 HOH   B O   
# 
