data_9IIJ
# 
_entry.id   9IIJ 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.404 
_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   9IIJ         pdb_00009iij 10.2210/pdb9iij/pdb 
WWPDB D_1300046206 ?            ?                   
# 
_pdbx_audit_revision_history.ordinal             1 
_pdbx_audit_revision_history.data_content_type   'Structure model' 
_pdbx_audit_revision_history.major_revision      1 
_pdbx_audit_revision_history.minor_revision      0 
_pdbx_audit_revision_history.revision_date       2025-06-25 
_pdbx_audit_revision_history.part_number         ? 
# 
_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             ? 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9IIJ 
_pdbx_database_status.recvd_initial_deposition_date   2024-06-20 
_pdbx_database_status.SG_entry                        N 
_pdbx_database_status.deposit_site                    PDBJ 
_pdbx_database_status.process_site                    PDBC 
_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                 3 
_pdbx_contact_author.email              zhouzhi@jiangnan.edu.cn 
_pdbx_contact_author.name_first         Zhi 
_pdbx_contact_author.name_last          Zhou 
_pdbx_contact_author.name_mi            ? 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0001-7926-118X 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Zhou, Z.'  1 0000-0001-7926-118X 
'Huang, W.' 2 0000-0002-7412-3965 
# 
_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                   ? 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            'To Be Published' 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            0353 
_citation.journal_id_ISSN           ? 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            ? 
_citation.language                  ? 
_citation.page_first                ? 
_citation.page_last                 ? 
_citation.title                     'Engineered LmrR with V15 replaced by unnatural amino acid 4-amino-L-phenyl-cysteine' 
_citation.year                      ? 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      ? 
_citation.pdbx_database_id_PubMed   ? 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Zhou, Z.'  1 0000-0001-7926-118X 
primary 'Huang, W.' 2 0000-0002-7412-3965 
# 
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 'Transcriptional regulator, PadR-like family' 14079.756 1 ? 
'Valine 15 replaced with S-(4-aminophenyl)cysteine (A1D64)' ? ? 
2 non-polymer syn 1,2-ETHANEDIOL                                62.068    1 ? ? ? ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   yes 
_entity_poly.pdbx_seq_one_letter_code       
;GAEIPKERLRAQTN(A1D64)ILLNVLKQGDNYVYGIIKQVKEASNGEMELNEATLYTIFDRLEQDGIISSYWGDESQGG
RRKYYRLTEIGHENMRLDIESWSRVDKIIENLEANKKSEAIKSRGGSGG
;
_entity_poly.pdbx_seq_one_letter_code_can   
;GAEIPKERLRAQTNXILLNVLKQGDNYVYGIIKQVKEASNGEMELNEATLYTIFDRLEQDGIISSYWGDESQGGRRKYYR
LTEIGHENMRLDIESWSRVDKIIENLEANKKSEAIKSRGGSGG
;
_entity_poly.pdbx_strand_id                 A 
_entity_poly.pdbx_target_identifier         ? 
# 
_pdbx_entity_nonpoly.entity_id   2 
_pdbx_entity_nonpoly.name        1,2-ETHANEDIOL 
_pdbx_entity_nonpoly.comp_id     EDO 
# 
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   ALA   n 
1 3   GLU   n 
1 4   ILE   n 
1 5   PRO   n 
1 6   LYS   n 
1 7   GLU   n 
1 8   ARG   n 
1 9   LEU   n 
1 10  ARG   n 
1 11  ALA   n 
1 12  GLN   n 
1 13  THR   n 
1 14  ASN   n 
1 15  A1D64 n 
1 16  ILE   n 
1 17  LEU   n 
1 18  LEU   n 
1 19  ASN   n 
1 20  VAL   n 
1 21  LEU   n 
1 22  LYS   n 
1 23  GLN   n 
1 24  GLY   n 
1 25  ASP   n 
1 26  ASN   n 
1 27  TYR   n 
1 28  VAL   n 
1 29  TYR   n 
1 30  GLY   n 
1 31  ILE   n 
1 32  ILE   n 
1 33  LYS   n 
1 34  GLN   n 
1 35  VAL   n 
1 36  LYS   n 
1 37  GLU   n 
1 38  ALA   n 
1 39  SER   n 
1 40  ASN   n 
1 41  GLY   n 
1 42  GLU   n 
1 43  MET   n 
1 44  GLU   n 
1 45  LEU   n 
1 46  ASN   n 
1 47  GLU   n 
1 48  ALA   n 
1 49  THR   n 
1 50  LEU   n 
1 51  TYR   n 
1 52  THR   n 
1 53  ILE   n 
1 54  PHE   n 
1 55  ASP   n 
1 56  ARG   n 
1 57  LEU   n 
1 58  GLU   n 
1 59  GLN   n 
1 60  ASP   n 
1 61  GLY   n 
1 62  ILE   n 
1 63  ILE   n 
1 64  SER   n 
1 65  SER   n 
1 66  TYR   n 
1 67  TRP   n 
1 68  GLY   n 
1 69  ASP   n 
1 70  GLU   n 
1 71  SER   n 
1 72  GLN   n 
1 73  GLY   n 
1 74  GLY   n 
1 75  ARG   n 
1 76  ARG   n 
1 77  LYS   n 
1 78  TYR   n 
1 79  TYR   n 
1 80  ARG   n 
1 81  LEU   n 
1 82  THR   n 
1 83  GLU   n 
1 84  ILE   n 
1 85  GLY   n 
1 86  HIS   n 
1 87  GLU   n 
1 88  ASN   n 
1 89  MET   n 
1 90  ARG   n 
1 91  LEU   n 
1 92  ASP   n 
1 93  ILE   n 
1 94  GLU   n 
1 95  SER   n 
1 96  TRP   n 
1 97  SER   n 
1 98  ARG   n 
1 99  VAL   n 
1 100 ASP   n 
1 101 LYS   n 
1 102 ILE   n 
1 103 ILE   n 
1 104 GLU   n 
1 105 ASN   n 
1 106 LEU   n 
1 107 GLU   n 
1 108 ALA   n 
1 109 ASN   n 
1 110 LYS   n 
1 111 LYS   n 
1 112 SER   n 
1 113 GLU   n 
1 114 ALA   n 
1 115 ILE   n 
1 116 LYS   n 
1 117 SER   n 
1 118 ARG   n 
1 119 GLY   n 
1 120 GLY   n 
1 121 SER   n 
1 122 GLY   n 
1 123 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                   123 
_entity_src_gen.gene_src_common_name               ? 
_entity_src_gen.gene_src_genus                     ? 
_entity_src_gen.pdbx_gene_src_gene                 llmg_0323 
_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      'Lactococcus cremoris subsp. cremoris MG1363' 
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id     416870 
_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 
A1D64 'L-peptide linking' n '(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid' 'S-(4-aminophenyl)cysteine' 
'C9 H12 N2 O2 S' 212.269 
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 
EDO   non-polymer         . 1,2-ETHANEDIOL                                              'ETHYLENE GLYCOL'           'C2 H6 O2' 
62.068  
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 
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   1   ?   ?     ?   A . n 
A 1 2   ALA   2   2   ?   ?     ?   A . n 
A 1 3   GLU   3   3   ?   ?     ?   A . n 
A 1 4   ILE   4   4   4   ILE   ILE A . n 
A 1 5   PRO   5   5   5   PRO   PRO A . n 
A 1 6   LYS   6   6   6   LYS   LYS A . n 
A 1 7   GLU   7   7   7   GLU   GLU A . n 
A 1 8   ARG   8   8   8   ARG   ARG A . n 
A 1 9   LEU   9   9   9   LEU   LEU A . n 
A 1 10  ARG   10  10  10  ARG   ARG A . n 
A 1 11  ALA   11  11  11  ALA   ALA A . n 
A 1 12  GLN   12  12  12  GLN   GLN A . n 
A 1 13  THR   13  13  13  THR   THR A . n 
A 1 14  ASN   14  14  14  ASN   ASN A . n 
A 1 15  A1D64 15  15  15  A1D64 LIG A . n 
A 1 16  ILE   16  16  16  ILE   ILE A . n 
A 1 17  LEU   17  17  17  LEU   LEU A . n 
A 1 18  LEU   18  18  18  LEU   LEU A . n 
A 1 19  ASN   19  19  19  ASN   ASN A . n 
A 1 20  VAL   20  20  20  VAL   VAL A . n 
A 1 21  LEU   21  21  21  LEU   LEU A . n 
A 1 22  LYS   22  22  22  LYS   LYS A . n 
A 1 23  GLN   23  23  23  GLN   GLN A . n 
A 1 24  GLY   24  24  24  GLY   GLY A . n 
A 1 25  ASP   25  25  25  ASP   ASP A . n 
A 1 26  ASN   26  26  26  ASN   ASN A . n 
A 1 27  TYR   27  27  27  TYR   TYR A . n 
A 1 28  VAL   28  28  28  VAL   VAL A . n 
A 1 29  TYR   29  29  29  TYR   TYR A . n 
A 1 30  GLY   30  30  30  GLY   GLY A . n 
A 1 31  ILE   31  31  31  ILE   ILE A . n 
A 1 32  ILE   32  32  32  ILE   ILE A . n 
A 1 33  LYS   33  33  33  LYS   LYS A . n 
A 1 34  GLN   34  34  34  GLN   GLN A . n 
A 1 35  VAL   35  35  35  VAL   VAL A . n 
A 1 36  LYS   36  36  36  LYS   LYS A . n 
A 1 37  GLU   37  37  37  GLU   GLU A . n 
A 1 38  ALA   38  38  38  ALA   ALA A . n 
A 1 39  SER   39  39  39  SER   SER A . n 
A 1 40  ASN   40  40  40  ASN   ASN A . n 
A 1 41  GLY   41  41  41  GLY   GLY A . n 
A 1 42  GLU   42  42  42  GLU   GLU A . n 
A 1 43  MET   43  43  43  MET   MET A . n 
A 1 44  GLU   44  44  44  GLU   GLU A . n 
A 1 45  LEU   45  45  45  LEU   LEU A . n 
A 1 46  ASN   46  46  46  ASN   ASN A . n 
A 1 47  GLU   47  47  47  GLU   GLU A . n 
A 1 48  ALA   48  48  48  ALA   ALA A . n 
A 1 49  THR   49  49  49  THR   THR A . n 
A 1 50  LEU   50  50  50  LEU   LEU A . n 
A 1 51  TYR   51  51  51  TYR   TYR A . n 
A 1 52  THR   52  52  52  THR   THR A . n 
A 1 53  ILE   53  53  53  ILE   ILE A . n 
A 1 54  PHE   54  54  54  PHE   PHE A . n 
A 1 55  ASP   55  55  55  ASP   ASP A . n 
A 1 56  ARG   56  56  56  ARG   ARG A . n 
A 1 57  LEU   57  57  57  LEU   LEU A . n 
A 1 58  GLU   58  58  58  GLU   GLU A . n 
A 1 59  GLN   59  59  59  GLN   GLN A . n 
A 1 60  ASP   60  60  60  ASP   ASP A . n 
A 1 61  GLY   61  61  61  GLY   GLY A . n 
A 1 62  ILE   62  62  62  ILE   ILE A . n 
A 1 63  ILE   63  63  63  ILE   ILE A . n 
A 1 64  SER   64  64  64  SER   SER A . n 
A 1 65  SER   65  65  65  SER   SER A . n 
A 1 66  TYR   66  66  66  TYR   TYR A . n 
A 1 67  TRP   67  67  67  TRP   TRP A . n 
A 1 68  GLY   68  68  68  GLY   GLY A . n 
A 1 69  ASP   69  69  69  ASP   ASP A . n 
A 1 70  GLU   70  70  70  GLU   GLU A . n 
A 1 71  SER   71  71  71  SER   SER A . n 
A 1 72  GLN   72  72  72  GLN   GLN A . n 
A 1 73  GLY   73  73  73  GLY   GLY A . n 
A 1 74  GLY   74  74  74  GLY   GLY A . n 
A 1 75  ARG   75  75  75  ARG   ARG A . n 
A 1 76  ARG   76  76  76  ARG   ARG A . n 
A 1 77  LYS   77  77  77  LYS   LYS A . n 
A 1 78  TYR   78  78  78  TYR   TYR A . n 
A 1 79  TYR   79  79  79  TYR   TYR A . n 
A 1 80  ARG   80  80  80  ARG   ARG A . n 
A 1 81  LEU   81  81  81  LEU   LEU A . n 
A 1 82  THR   82  82  82  THR   THR A . n 
A 1 83  GLU   83  83  83  GLU   GLU A . n 
A 1 84  ILE   84  84  84  ILE   ILE A . n 
A 1 85  GLY   85  85  85  GLY   GLY A . n 
A 1 86  HIS   86  86  86  HIS   HIS A . n 
A 1 87  GLU   87  87  87  GLU   GLU A . n 
A 1 88  ASN   88  88  88  ASN   ASN A . n 
A 1 89  MET   89  89  89  MET   MET A . n 
A 1 90  ARG   90  90  90  ARG   ARG A . n 
A 1 91  LEU   91  91  91  LEU   LEU A . n 
A 1 92  ASP   92  92  92  ASP   ASP A . n 
A 1 93  ILE   93  93  93  ILE   ILE A . n 
A 1 94  GLU   94  94  94  GLU   GLU A . n 
A 1 95  SER   95  95  95  SER   SER A . n 
A 1 96  TRP   96  96  96  TRP   TRP A . n 
A 1 97  SER   97  97  97  SER   SER A . n 
A 1 98  ARG   98  98  98  ARG   ARG A . n 
A 1 99  VAL   99  99  99  VAL   VAL A . n 
A 1 100 ASP   100 100 100 ASP   ASP A . n 
A 1 101 LYS   101 101 101 LYS   LYS A . n 
A 1 102 ILE   102 102 102 ILE   ILE A . n 
A 1 103 ILE   103 103 103 ILE   ILE A . n 
A 1 104 GLU   104 104 104 GLU   GLU A . n 
A 1 105 ASN   105 105 105 ASN   ASN A . n 
A 1 106 LEU   106 106 106 LEU   LEU A . n 
A 1 107 GLU   107 107 107 GLU   GLU A . n 
A 1 108 ALA   108 108 108 ALA   ALA A . n 
A 1 109 ASN   109 109 109 ASN   ASN A . n 
A 1 110 LYS   110 110 110 LYS   LYS A . n 
A 1 111 LYS   111 111 111 LYS   LYS A . n 
A 1 112 SER   112 112 112 SER   SER A . n 
A 1 113 GLU   113 113 113 GLU   GLU A . n 
A 1 114 ALA   114 114 ?   ?     ?   A . n 
A 1 115 ILE   115 115 ?   ?     ?   A . n 
A 1 116 LYS   116 116 ?   ?     ?   A . n 
A 1 117 SER   117 117 ?   ?     ?   A . n 
A 1 118 ARG   118 118 ?   ?     ?   A . n 
A 1 119 GLY   119 119 ?   ?     ?   A . n 
A 1 120 GLY   120 120 ?   ?     ?   A . n 
A 1 121 SER   121 121 ?   ?     ?   A . n 
A 1 122 GLY   122 122 ?   ?     ?   A . n 
A 1 123 GLY   123 123 ?   ?     ?   A . n 
# 
_pdbx_nonpoly_scheme.asym_id         B 
_pdbx_nonpoly_scheme.entity_id       2 
_pdbx_nonpoly_scheme.mon_id          EDO 
_pdbx_nonpoly_scheme.ndb_seq_num     1 
_pdbx_nonpoly_scheme.pdb_seq_num     201 
_pdbx_nonpoly_scheme.auth_seq_num    1 
_pdbx_nonpoly_scheme.pdb_mon_id      EDO 
_pdbx_nonpoly_scheme.auth_mon_id     EDO 
_pdbx_nonpoly_scheme.pdb_strand_id   A 
_pdbx_nonpoly_scheme.pdb_ins_code    . 
# 
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       ? ? ? ? ? ? ? ? ? ? ? REFMAC   ? ? ? 5.8.0267 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? HKL-3000 ? ? ? .        2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? HKL-3000 ? ? ? .        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                  120.00 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9IIJ 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     70.620 
_cell.length_a_esd                 ? 
_cell.length_b                     70.620 
_cell.length_b_esd                 ? 
_cell.length_c                     61.330 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        6 
_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                         9IIJ 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                153 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P 32 1 2' 
_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                   9IIJ 
_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             2.92 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          57.81 
_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              7.0 
_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    'PEGRX2 containing 1.8M Ammonium sulfate, 0.1M Bis-Tris, pH 6.5 and 2% (v/v) PEG 550' 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            293.15 
# 
_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                      multilayer 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'Bruker PHOTON II' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2024-01-12 
_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   1.54178 
_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                      'SEALED TUBE' 
_diffrn_source.target                      ? 
_diffrn_source.type                        'BRUKER D8 QUEST' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        1.54178 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   ? 
_diffrn_source.pdbx_synchrotron_site       ? 
# 
_reflns.B_iso_Wilson_estimate                          ? 
_reflns.entry_id                                       9IIJ 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              2.7 
_reflns.d_resolution_low                               43.34 
_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                                     4944 
_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                           100.0 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                8.9 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          17.7 
_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                                0.035 
_reflns.pdbx_d_opt                                     ? 
_reflns.pdbx_number_measured_all                       ? 
_reflns.pdbx_diffrn_id                                 1 
_reflns.pdbx_ordinal                                   1 
_reflns.pdbx_CC_half                                   0.999 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.099 
_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                                    2.70 
_reflns_shell.d_res_low                                     2.83 
_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                             663 
_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                               ? 
_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                               0.411 
_reflns_shell.pdbx_rejects                                  ? 
_reflns_shell.pdbx_ordinal                                  1 
_reflns_shell.pdbx_diffrn_id                                1 
_reflns_shell.pdbx_CC_half                                  ? 
_reflns_shell.pdbx_CC_star                                  ? 
_reflns_shell.pdbx_R_split                                  ? 
_reflns_shell.percent_possible_all                          100.0 
_reflns_shell.Rmerge_I_all                                  ? 
_reflns_shell.Rmerge_I_obs                                  1.094 
_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]                            -1.26 
_refine.aniso_B[1][2]                            -0.63 
_refine.aniso_B[1][3]                            -0.00 
_refine.aniso_B[2][2]                            -1.26 
_refine.aniso_B[2][3]                            0.00 
_refine.aniso_B[3][3]                            4.10 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               66.893 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               0.933 
_refine.correlation_coeff_Fo_to_Fc_free          0.879 
_refine.details                                  'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS' 
_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                                 9IIJ 
_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                            2.70 
_refine.ls_d_res_low                             43.34 
_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                     4719 
_refine.ls_number_reflns_R_free                  208 
_refine.ls_number_reflns_R_work                  ? 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    99.88 
_refine.ls_percent_reflns_R_free                 4.2 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.24390 
_refine.ls_R_factor_R_free                       0.28605 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.24175 
_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                    MASK 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.correlation_coeff_I_to_Fcsqd_work        ? 
_refine.correlation_coeff_I_to_Fcsqd_free        ? 
_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                          ? 
_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               THROUGHOUT 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       'MAXIMUM LIKELIHOOD' 
_refine.pdbx_R_Free_selection_details            RANDOM 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       0.613 
_refine.pdbx_overall_ESU_R_Free                  0.345 
_refine.pdbx_solvent_vdw_probe_radii             1.20 
_refine.pdbx_solvent_ion_probe_radii             0.80 
_refine.pdbx_solvent_shrinkage_radii             0.80 
_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                 ? 
_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                             18.681 
_refine.overall_SU_ML                            0.362 
_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                         1 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       2.70 
_refine_hist.d_res_low                        43.34 
_refine_hist.number_atoms_solvent             0 
_refine_hist.number_atoms_total               913 
_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        909 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         4 
_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' ? 0.005  0.019  925  ? r_bond_refined_d             ? ? 
'X-RAY DIFFRACTION' ? 0.001  0.020  888  ? r_bond_other_d               ? ? 
'X-RAY DIFFRACTION' ? 0.937  1.981  1240 ? r_angle_refined_deg          ? ? 
'X-RAY DIFFRACTION' ? 0.712  3.000  2038 ? r_angle_other_deg            ? ? 
'X-RAY DIFFRACTION' ? 4.843  5.000  107  ? r_dihedral_angle_1_deg       ? ? 
'X-RAY DIFFRACTION' ? 36.543 24.800 50   ? r_dihedral_angle_2_deg       ? ? 
'X-RAY DIFFRACTION' ? 17.148 15.000 179  ? r_dihedral_angle_3_deg       ? ? 
'X-RAY DIFFRACTION' ? 13.085 15.000 8    ? r_dihedral_angle_4_deg       ? ? 
'X-RAY DIFFRACTION' ? 0.055  0.200  131  ? r_chiral_restr               ? ? 
'X-RAY DIFFRACTION' ? 0.003  0.020  1049 ? r_gen_planes_refined         ? ? 
'X-RAY DIFFRACTION' ? 0.001  0.020  219  ? r_gen_planes_other           ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_nbd_refined                ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_nbd_other                  ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_nbtor_refined              ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_nbtor_other                ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_xyhbond_nbd_refined        ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_xyhbond_nbd_other          ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_metal_ion_refined          ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_metal_ion_other            ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_symmetry_vdw_refined       ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_symmetry_vdw_other         ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_symmetry_hbond_refined     ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_symmetry_hbond_other       ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_symmetry_metal_ion_refined ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_symmetry_metal_ion_other   ? ? 
'X-RAY DIFFRACTION' ? 2.636  6.617  436  ? r_mcbond_it                  ? ? 
'X-RAY DIFFRACTION' ? 2.587  6.606  435  ? r_mcbond_other               ? ? 
'X-RAY DIFFRACTION' ? 4.469  9.894  545  ? r_mcangle_it                 ? ? 
'X-RAY DIFFRACTION' ? 4.471  9.909  546  ? r_mcangle_other              ? ? 
'X-RAY DIFFRACTION' ? 2.036  6.740  489  ? r_scbond_it                  ? ? 
'X-RAY DIFFRACTION' ? 2.031  6.740  489  ? r_scbond_other               ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_scangle_it                 ? ? 
'X-RAY DIFFRACTION' ? 3.598  9.988  696  ? r_scangle_other              ? ? 
'X-RAY DIFFRACTION' ? 5.971  74.152 1055 ? r_long_range_B_refined       ? ? 
'X-RAY DIFFRACTION' ? 5.968  74.135 1056 ? r_long_range_B_other         ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_rigid_bond_restr           ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_sphericity_free            ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_sphericity_bonded          ? ? 
# 
_refine_ls_shell.pdbx_refine_id                      'X-RAY DIFFRACTION' 
_refine_ls_shell.d_res_high                          2.701 
_refine_ls_shell.d_res_low                           2.771 
_refine_ls_shell.number_reflns_all                   ? 
_refine_ls_shell.number_reflns_obs                   ? 
_refine_ls_shell.number_reflns_R_free                14 
_refine_ls_shell.number_reflns_R_work                345 
_refine_ls_shell.percent_reflns_obs                  100.00 
_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                     0.343 
_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.correlation_coeff_Fo_to_Fc          ? 
_refine_ls_shell.correlation_coeff_Fo_to_Fc_free     ? 
_refine_ls_shell.correlation_coeff_I_to_Fcsqd_work   ? 
_refine_ls_shell.correlation_coeff_I_to_Fcsqd_free   ? 
_refine_ls_shell.pdbx_total_number_of_bins_used      20 
_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                     0.744 
# 
_struct.entry_id                     9IIJ 
_struct.title                        'Engineered LmrR with V15 replaced by unnatural amino acid 4-amino-L-phenyl-cysteine' 
_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        9IIJ 
_struct_keywords.text            'LmrR, Artificial Enzymes, Unnatural Amino Acid, 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 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    UNP 
_struct_ref.db_code                    A2RI36_LACLM 
_struct_ref.pdbx_db_accession          A2RI36 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   
;AEIPKEMLRAQTNVILLNVLKQGDNYVYGIIKQVKEASNGEMELNEATLYTIFKRLEKDGIISSYWGDESQGGRRKYYRL
TEIGHENMRLAFESWSRVDKIIENLEANKKSEAIK
;
_struct_ref.pdbx_align_begin           2 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              9IIJ 
_struct_ref_seq.pdbx_strand_id                A 
_struct_ref_seq.seq_align_beg                 2 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 116 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             A2RI36 
_struct_ref_seq.db_align_beg                  2 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  116 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       2 
_struct_ref_seq.pdbx_auth_seq_align_end       116 
# 
loop_
_struct_ref_seq_dif.align_id 
_struct_ref_seq_dif.pdbx_pdb_id_code 
_struct_ref_seq_dif.mon_id 
_struct_ref_seq_dif.pdbx_pdb_strand_id 
_struct_ref_seq_dif.seq_num 
_struct_ref_seq_dif.pdbx_pdb_ins_code 
_struct_ref_seq_dif.pdbx_seq_db_name 
_struct_ref_seq_dif.pdbx_seq_db_accession_code 
_struct_ref_seq_dif.db_mon_id 
_struct_ref_seq_dif.pdbx_seq_db_seq_num 
_struct_ref_seq_dif.details 
_struct_ref_seq_dif.pdbx_auth_seq_num 
_struct_ref_seq_dif.pdbx_ordinal 
1 9IIJ GLY   A 1   ? UNP A2RI36 ?   ?  'expression tag'      1   1  
1 9IIJ ARG   A 8   ? UNP A2RI36 MET 8  conflict              8   2  
1 9IIJ A1D64 A 15  ? UNP A2RI36 VAL 15 'engineered mutation' 15  3  
1 9IIJ ASP   A 55  ? UNP A2RI36 LYS 55 conflict              55  4  
1 9IIJ GLN   A 59  ? UNP A2RI36 LYS 59 conflict              59  5  
1 9IIJ ASP   A 92  ? UNP A2RI36 ALA 92 conflict              92  6  
1 9IIJ ILE   A 93  ? UNP A2RI36 PHE 93 conflict              93  7  
1 9IIJ SER   A 117 ? UNP A2RI36 ?   ?  'expression tag'      117 8  
1 9IIJ ARG   A 118 ? UNP A2RI36 ?   ?  'expression tag'      118 9  
1 9IIJ GLY   A 119 ? UNP A2RI36 ?   ?  'expression tag'      119 10 
1 9IIJ GLY   A 120 ? UNP A2RI36 ?   ?  'expression tag'      120 11 
1 9IIJ SER   A 121 ? UNP A2RI36 ?   ?  'expression tag'      121 12 
1 9IIJ GLY   A 122 ? UNP A2RI36 ?   ?  'expression tag'      122 13 
1 9IIJ GLY   A 123 ? UNP A2RI36 ?   ?  'expression tag'      123 14 
# 
_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   dimeric 
_pdbx_struct_assembly.oligomeric_count     2 
# 
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)' 3300  ? 
1 MORE         -5    ? 
1 'SSA (A^2)'  13380 ? 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1,2 
_pdbx_struct_assembly_gen.asym_id_list      A,B 
# 
_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                ? 
# 
loop_
_pdbx_struct_oper_list.id 
_pdbx_struct_oper_list.type 
_pdbx_struct_oper_list.name 
_pdbx_struct_oper_list.symmetry_operation 
_pdbx_struct_oper_list.matrix[1][1] 
_pdbx_struct_oper_list.matrix[1][2] 
_pdbx_struct_oper_list.matrix[1][3] 
_pdbx_struct_oper_list.vector[1] 
_pdbx_struct_oper_list.matrix[2][1] 
_pdbx_struct_oper_list.matrix[2][2] 
_pdbx_struct_oper_list.matrix[2][3] 
_pdbx_struct_oper_list.vector[2] 
_pdbx_struct_oper_list.matrix[3][1] 
_pdbx_struct_oper_list.matrix[3][2] 
_pdbx_struct_oper_list.matrix[3][3] 
_pdbx_struct_oper_list.vector[3] 
1 'identity operation'         1_555 x,y,z      1.0000000000 0.0000000000 0.0000000000 0.0000000000   0.0000000000 1.0000000000  
0.0000000000 0.0000000000  0.0000000000 0.0000000000 1.0000000000  0.0000000000 
2 'crystal symmetry operation' 6_565 x,x-y+1,-z 0.5000000000 0.8660254038 0.0000000000 -35.3100000000 0.8660254038 -0.5000000000 
0.0000000000 61.1587140153 0.0000000000 0.0000000000 -1.0000000000 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 ILE A 4  ? GLN A 23  ? ILE A 4  GLN A 23  1 ? 20 
HELX_P HELX_P2 AA2 TYR A 27 ? SER A 39  ? TYR A 27 SER A 39  1 ? 13 
HELX_P HELX_P3 AA3 ASN A 46 ? ASP A 60  ? ASN A 46 ASP A 60  1 ? 15 
HELX_P HELX_P4 AA4 THR A 82 ? GLU A 113 ? THR A 82 GLU A 113 1 ? 32 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
_struct_conn.pdbx_role 
covale1 covale both ? A ASN   14 C ? ? ? 1_555 A A1D64 15 N ? ? A ASN   14 A A1D64 15 1_555 ? ? ? ? ? ? ? 1.320 ? ? 
covale2 covale both ? A A1D64 15 C ? ? ? 1_555 A ILE   16 N ? ? A A1D64 15 A ILE   16 1_555 ? ? ? ? ? ? ? 1.341 ? ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
_pdbx_modification_feature.ordinal                            1 
_pdbx_modification_feature.label_comp_id                      A1D64 
_pdbx_modification_feature.label_asym_id                      A 
_pdbx_modification_feature.label_seq_id                       15 
_pdbx_modification_feature.label_alt_id                       ? 
_pdbx_modification_feature.modified_residue_label_comp_id     . 
_pdbx_modification_feature.modified_residue_label_asym_id     . 
_pdbx_modification_feature.modified_residue_label_seq_id      . 
_pdbx_modification_feature.modified_residue_label_alt_id      . 
_pdbx_modification_feature.auth_comp_id                       A1D64 
_pdbx_modification_feature.auth_asym_id                       A 
_pdbx_modification_feature.auth_seq_id                        15 
_pdbx_modification_feature.PDB_ins_code                       ? 
_pdbx_modification_feature.symmetry                           1_555 
_pdbx_modification_feature.modified_residue_auth_comp_id      . 
_pdbx_modification_feature.modified_residue_auth_asym_id      . 
_pdbx_modification_feature.modified_residue_auth_seq_id       . 
_pdbx_modification_feature.modified_residue_PDB_ins_code      . 
_pdbx_modification_feature.modified_residue_symmetry          . 
_pdbx_modification_feature.comp_id_linking_atom               . 
_pdbx_modification_feature.modified_residue_id_linking_atom   . 
_pdbx_modification_feature.modified_residue_id                CYS 
_pdbx_modification_feature.ref_pcm_id                         1 
_pdbx_modification_feature.ref_comp_id                        A1D64 
_pdbx_modification_feature.type                               None 
_pdbx_modification_feature.category                           'Non-standard residue' 
# 
_struct_sheet.id               AA1 
_struct_sheet.type             ? 
_struct_sheet.number_strands   2 
_struct_sheet.details          ? 
# 
_struct_sheet_order.sheet_id     AA1 
_struct_sheet_order.range_id_1   1 
_struct_sheet_order.range_id_2   2 
_struct_sheet_order.offset       ? 
_struct_sheet_order.sense        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 ILE A 63 ? TRP A 67 ? ILE A 63 TRP A 67 
AA1 2 LYS A 77 ? LEU A 81 ? LYS A 77 LEU A 81 
# 
_pdbx_struct_sheet_hbond.sheet_id                AA1 
_pdbx_struct_sheet_hbond.range_id_1              1 
_pdbx_struct_sheet_hbond.range_id_2              2 
_pdbx_struct_sheet_hbond.range_1_label_atom_id   N 
_pdbx_struct_sheet_hbond.range_1_label_comp_id   SER 
_pdbx_struct_sheet_hbond.range_1_label_asym_id   A 
_pdbx_struct_sheet_hbond.range_1_label_seq_id    64 
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code    ? 
_pdbx_struct_sheet_hbond.range_1_auth_atom_id    N 
_pdbx_struct_sheet_hbond.range_1_auth_comp_id    SER 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id    A 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id     64 
_pdbx_struct_sheet_hbond.range_2_label_atom_id   O 
_pdbx_struct_sheet_hbond.range_2_label_comp_id   ARG 
_pdbx_struct_sheet_hbond.range_2_label_asym_id   A 
_pdbx_struct_sheet_hbond.range_2_label_seq_id    80 
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code    ? 
_pdbx_struct_sheet_hbond.range_2_auth_atom_id    O 
_pdbx_struct_sheet_hbond.range_2_auth_comp_id    ARG 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id    A 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id     80 
# 
_pdbx_entry_details.entry_id                   9IIJ 
_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     N 
_pdbx_entry_details.has_protein_modification   Y 
# 
loop_
_pdbx_unobs_or_zero_occ_residues.id 
_pdbx_unobs_or_zero_occ_residues.PDB_model_num 
_pdbx_unobs_or_zero_occ_residues.polymer_flag 
_pdbx_unobs_or_zero_occ_residues.occupancy_flag 
_pdbx_unobs_or_zero_occ_residues.auth_asym_id 
_pdbx_unobs_or_zero_occ_residues.auth_comp_id 
_pdbx_unobs_or_zero_occ_residues.auth_seq_id 
_pdbx_unobs_or_zero_occ_residues.PDB_ins_code 
_pdbx_unobs_or_zero_occ_residues.label_asym_id 
_pdbx_unobs_or_zero_occ_residues.label_comp_id 
_pdbx_unobs_or_zero_occ_residues.label_seq_id 
1  1 Y 1 A GLY 1   ? A GLY 1   
2  1 Y 1 A ALA 2   ? A ALA 2   
3  1 Y 1 A GLU 3   ? A GLU 3   
4  1 Y 1 A ALA 114 ? A ALA 114 
5  1 Y 1 A ILE 115 ? A ILE 115 
6  1 Y 1 A LYS 116 ? A LYS 116 
7  1 Y 1 A SER 117 ? A SER 117 
8  1 Y 1 A ARG 118 ? A ARG 118 
9  1 Y 1 A GLY 119 ? A GLY 119 
10 1 Y 1 A GLY 120 ? A GLY 120 
11 1 Y 1 A SER 121 ? A SER 121 
12 1 Y 1 A GLY 122 ? A GLY 122 
13 1 Y 1 A GLY 123 ? A GLY 123 
# 
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 
A1D64 N1   N N N 1   
A1D64 C4   C Y N 2   
A1D64 C5   C Y N 3   
A1D64 C6   C Y N 4   
A1D64 C7   C Y N 5   
A1D64 C8   C Y N 6   
A1D64 C    C N N 7   
A1D64 O    O N N 8   
A1D64 CA   C N R 9   
A1D64 N    N N N 10  
A1D64 CB   C N N 11  
A1D64 SG   S N N 12  
A1D64 C3   C Y N 13  
A1D64 H1   H N N 14  
A1D64 H7   H N N 15  
A1D64 H3   H N N 16  
A1D64 H4   H N N 17  
A1D64 H5   H N N 18  
A1D64 H6   H N N 19  
A1D64 HA   H N N 20  
A1D64 H2   H N N 21  
A1D64 H    H N N 22  
A1D64 HB2  H N N 23  
A1D64 HB3  H N N 24  
A1D64 OXT  O N N 25  
A1D64 HXT  H N N 26  
ALA   N    N N N 27  
ALA   CA   C N S 28  
ALA   C    C N N 29  
ALA   O    O N N 30  
ALA   CB   C N N 31  
ALA   OXT  O N N 32  
ALA   H    H N N 33  
ALA   H2   H N N 34  
ALA   HA   H N N 35  
ALA   HB1  H N N 36  
ALA   HB2  H N N 37  
ALA   HB3  H N N 38  
ALA   HXT  H N N 39  
ARG   N    N N N 40  
ARG   CA   C N S 41  
ARG   C    C N N 42  
ARG   O    O N N 43  
ARG   CB   C N N 44  
ARG   CG   C N N 45  
ARG   CD   C N N 46  
ARG   NE   N N N 47  
ARG   CZ   C N N 48  
ARG   NH1  N N N 49  
ARG   NH2  N N N 50  
ARG   OXT  O N N 51  
ARG   H    H N N 52  
ARG   H2   H N N 53  
ARG   HA   H N N 54  
ARG   HB2  H N N 55  
ARG   HB3  H N N 56  
ARG   HG2  H N N 57  
ARG   HG3  H N N 58  
ARG   HD2  H N N 59  
ARG   HD3  H N N 60  
ARG   HE   H N N 61  
ARG   HH11 H N N 62  
ARG   HH12 H N N 63  
ARG   HH21 H N N 64  
ARG   HH22 H N N 65  
ARG   HXT  H N N 66  
ASN   N    N N N 67  
ASN   CA   C N S 68  
ASN   C    C N N 69  
ASN   O    O N N 70  
ASN   CB   C N N 71  
ASN   CG   C N N 72  
ASN   OD1  O N N 73  
ASN   ND2  N N N 74  
ASN   OXT  O N N 75  
ASN   H    H N N 76  
ASN   H2   H N N 77  
ASN   HA   H N N 78  
ASN   HB2  H N N 79  
ASN   HB3  H N N 80  
ASN   HD21 H N N 81  
ASN   HD22 H N N 82  
ASN   HXT  H N N 83  
ASP   N    N N N 84  
ASP   CA   C N S 85  
ASP   C    C N N 86  
ASP   O    O N N 87  
ASP   CB   C N N 88  
ASP   CG   C N N 89  
ASP   OD1  O N N 90  
ASP   OD2  O N N 91  
ASP   OXT  O N N 92  
ASP   H    H N N 93  
ASP   H2   H N N 94  
ASP   HA   H N N 95  
ASP   HB2  H N N 96  
ASP   HB3  H N N 97  
ASP   HD2  H N N 98  
ASP   HXT  H N N 99  
EDO   C1   C N N 100 
EDO   O1   O N N 101 
EDO   C2   C N N 102 
EDO   O2   O N N 103 
EDO   H11  H N N 104 
EDO   H12  H N N 105 
EDO   HO1  H N N 106 
EDO   H21  H N N 107 
EDO   H22  H N N 108 
EDO   HO2  H N N 109 
GLN   N    N N N 110 
GLN   CA   C N S 111 
GLN   C    C N N 112 
GLN   O    O N N 113 
GLN   CB   C N N 114 
GLN   CG   C N N 115 
GLN   CD   C N N 116 
GLN   OE1  O N N 117 
GLN   NE2  N N N 118 
GLN   OXT  O N N 119 
GLN   H    H N N 120 
GLN   H2   H N N 121 
GLN   HA   H N N 122 
GLN   HB2  H N N 123 
GLN   HB3  H N N 124 
GLN   HG2  H N N 125 
GLN   HG3  H N N 126 
GLN   HE21 H N N 127 
GLN   HE22 H N N 128 
GLN   HXT  H N N 129 
GLU   N    N N N 130 
GLU   CA   C N S 131 
GLU   C    C N N 132 
GLU   O    O N N 133 
GLU   CB   C N N 134 
GLU   CG   C N N 135 
GLU   CD   C N N 136 
GLU   OE1  O N N 137 
GLU   OE2  O N N 138 
GLU   OXT  O N N 139 
GLU   H    H N N 140 
GLU   H2   H N N 141 
GLU   HA   H N N 142 
GLU   HB2  H N N 143 
GLU   HB3  H N N 144 
GLU   HG2  H N N 145 
GLU   HG3  H N N 146 
GLU   HE2  H N N 147 
GLU   HXT  H N N 148 
GLY   N    N N N 149 
GLY   CA   C N N 150 
GLY   C    C N N 151 
GLY   O    O N N 152 
GLY   OXT  O N N 153 
GLY   H    H N N 154 
GLY   H2   H N N 155 
GLY   HA2  H N N 156 
GLY   HA3  H N N 157 
GLY   HXT  H N N 158 
HIS   N    N N N 159 
HIS   CA   C N S 160 
HIS   C    C N N 161 
HIS   O    O N N 162 
HIS   CB   C N N 163 
HIS   CG   C Y N 164 
HIS   ND1  N Y N 165 
HIS   CD2  C Y N 166 
HIS   CE1  C Y N 167 
HIS   NE2  N Y N 168 
HIS   OXT  O N N 169 
HIS   H    H N N 170 
HIS   H2   H N N 171 
HIS   HA   H N N 172 
HIS   HB2  H N N 173 
HIS   HB3  H N N 174 
HIS   HD1  H N N 175 
HIS   HD2  H N N 176 
HIS   HE1  H N N 177 
HIS   HE2  H N N 178 
HIS   HXT  H N N 179 
ILE   N    N N N 180 
ILE   CA   C N S 181 
ILE   C    C N N 182 
ILE   O    O N N 183 
ILE   CB   C N S 184 
ILE   CG1  C N N 185 
ILE   CG2  C N N 186 
ILE   CD1  C N N 187 
ILE   OXT  O N N 188 
ILE   H    H N N 189 
ILE   H2   H N N 190 
ILE   HA   H N N 191 
ILE   HB   H N N 192 
ILE   HG12 H N N 193 
ILE   HG13 H N N 194 
ILE   HG21 H N N 195 
ILE   HG22 H N N 196 
ILE   HG23 H N N 197 
ILE   HD11 H N N 198 
ILE   HD12 H N N 199 
ILE   HD13 H N N 200 
ILE   HXT  H N N 201 
LEU   N    N N N 202 
LEU   CA   C N S 203 
LEU   C    C N N 204 
LEU   O    O N N 205 
LEU   CB   C N N 206 
LEU   CG   C N N 207 
LEU   CD1  C N N 208 
LEU   CD2  C N N 209 
LEU   OXT  O N N 210 
LEU   H    H N N 211 
LEU   H2   H N N 212 
LEU   HA   H N N 213 
LEU   HB2  H N N 214 
LEU   HB3  H N N 215 
LEU   HG   H N N 216 
LEU   HD11 H N N 217 
LEU   HD12 H N N 218 
LEU   HD13 H N N 219 
LEU   HD21 H N N 220 
LEU   HD22 H N N 221 
LEU   HD23 H N N 222 
LEU   HXT  H N N 223 
LYS   N    N N N 224 
LYS   CA   C N S 225 
LYS   C    C N N 226 
LYS   O    O N N 227 
LYS   CB   C N N 228 
LYS   CG   C N N 229 
LYS   CD   C N N 230 
LYS   CE   C N N 231 
LYS   NZ   N N N 232 
LYS   OXT  O N N 233 
LYS   H    H N N 234 
LYS   H2   H N N 235 
LYS   HA   H N N 236 
LYS   HB2  H N N 237 
LYS   HB3  H N N 238 
LYS   HG2  H N N 239 
LYS   HG3  H N N 240 
LYS   HD2  H N N 241 
LYS   HD3  H N N 242 
LYS   HE2  H N N 243 
LYS   HE3  H N N 244 
LYS   HZ1  H N N 245 
LYS   HZ2  H N N 246 
LYS   HZ3  H N N 247 
LYS   HXT  H N N 248 
MET   N    N N N 249 
MET   CA   C N S 250 
MET   C    C N N 251 
MET   O    O N N 252 
MET   CB   C N N 253 
MET   CG   C N N 254 
MET   SD   S N N 255 
MET   CE   C N N 256 
MET   OXT  O N N 257 
MET   H    H N N 258 
MET   H2   H N N 259 
MET   HA   H N N 260 
MET   HB2  H N N 261 
MET   HB3  H N N 262 
MET   HG2  H N N 263 
MET   HG3  H N N 264 
MET   HE1  H N N 265 
MET   HE2  H N N 266 
MET   HE3  H N N 267 
MET   HXT  H N N 268 
PHE   N    N N N 269 
PHE   CA   C N S 270 
PHE   C    C N N 271 
PHE   O    O N N 272 
PHE   CB   C N N 273 
PHE   CG   C Y N 274 
PHE   CD1  C Y N 275 
PHE   CD2  C Y N 276 
PHE   CE1  C Y N 277 
PHE   CE2  C Y N 278 
PHE   CZ   C Y N 279 
PHE   OXT  O N N 280 
PHE   H    H N N 281 
PHE   H2   H N N 282 
PHE   HA   H N N 283 
PHE   HB2  H N N 284 
PHE   HB3  H N N 285 
PHE   HD1  H N N 286 
PHE   HD2  H N N 287 
PHE   HE1  H N N 288 
PHE   HE2  H N N 289 
PHE   HZ   H N N 290 
PHE   HXT  H N N 291 
PRO   N    N N N 292 
PRO   CA   C N S 293 
PRO   C    C N N 294 
PRO   O    O N N 295 
PRO   CB   C N N 296 
PRO   CG   C N N 297 
PRO   CD   C N N 298 
PRO   OXT  O N N 299 
PRO   H    H N N 300 
PRO   HA   H N N 301 
PRO   HB2  H N N 302 
PRO   HB3  H N N 303 
PRO   HG2  H N N 304 
PRO   HG3  H N N 305 
PRO   HD2  H N N 306 
PRO   HD3  H N N 307 
PRO   HXT  H N N 308 
SER   N    N N N 309 
SER   CA   C N S 310 
SER   C    C N N 311 
SER   O    O N N 312 
SER   CB   C N N 313 
SER   OG   O N N 314 
SER   OXT  O N N 315 
SER   H    H N N 316 
SER   H2   H N N 317 
SER   HA   H N N 318 
SER   HB2  H N N 319 
SER   HB3  H N N 320 
SER   HG   H N N 321 
SER   HXT  H N N 322 
THR   N    N N N 323 
THR   CA   C N S 324 
THR   C    C N N 325 
THR   O    O N N 326 
THR   CB   C N R 327 
THR   OG1  O N N 328 
THR   CG2  C N N 329 
THR   OXT  O N N 330 
THR   H    H N N 331 
THR   H2   H N N 332 
THR   HA   H N N 333 
THR   HB   H N N 334 
THR   HG1  H N N 335 
THR   HG21 H N N 336 
THR   HG22 H N N 337 
THR   HG23 H N N 338 
THR   HXT  H N N 339 
TRP   N    N N N 340 
TRP   CA   C N S 341 
TRP   C    C N N 342 
TRP   O    O N N 343 
TRP   CB   C N N 344 
TRP   CG   C Y N 345 
TRP   CD1  C Y N 346 
TRP   CD2  C Y N 347 
TRP   NE1  N Y N 348 
TRP   CE2  C Y N 349 
TRP   CE3  C Y N 350 
TRP   CZ2  C Y N 351 
TRP   CZ3  C Y N 352 
TRP   CH2  C Y N 353 
TRP   OXT  O N N 354 
TRP   H    H N N 355 
TRP   H2   H N N 356 
TRP   HA   H N N 357 
TRP   HB2  H N N 358 
TRP   HB3  H N N 359 
TRP   HD1  H N N 360 
TRP   HE1  H N N 361 
TRP   HE3  H N N 362 
TRP   HZ2  H N N 363 
TRP   HZ3  H N N 364 
TRP   HH2  H N N 365 
TRP   HXT  H N N 366 
TYR   N    N N N 367 
TYR   CA   C N S 368 
TYR   C    C N N 369 
TYR   O    O N N 370 
TYR   CB   C N N 371 
TYR   CG   C Y N 372 
TYR   CD1  C Y N 373 
TYR   CD2  C Y N 374 
TYR   CE1  C Y N 375 
TYR   CE2  C Y N 376 
TYR   CZ   C Y N 377 
TYR   OH   O N N 378 
TYR   OXT  O N N 379 
TYR   H    H N N 380 
TYR   H2   H N N 381 
TYR   HA   H N N 382 
TYR   HB2  H N N 383 
TYR   HB3  H N N 384 
TYR   HD1  H N N 385 
TYR   HD2  H N N 386 
TYR   HE1  H N N 387 
TYR   HE2  H N N 388 
TYR   HH   H N N 389 
TYR   HXT  H N N 390 
VAL   N    N N N 391 
VAL   CA   C N S 392 
VAL   C    C N N 393 
VAL   O    O N N 394 
VAL   CB   C N N 395 
VAL   CG1  C N N 396 
VAL   CG2  C N N 397 
VAL   OXT  O N N 398 
VAL   H    H N N 399 
VAL   H2   H N N 400 
VAL   HA   H N N 401 
VAL   HB   H N N 402 
VAL   HG11 H N N 403 
VAL   HG12 H N N 404 
VAL   HG13 H N N 405 
VAL   HG21 H N N 406 
VAL   HG22 H N N 407 
VAL   HG23 H N N 408 
VAL   HXT  H N N 409 
# 
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 
A1D64 C   CA   sing N N 1   
A1D64 C   O    doub N N 2   
A1D64 N   CA   sing N N 3   
A1D64 CB  CA   sing N N 4   
A1D64 CB  SG   sing N N 5   
A1D64 SG  C3   sing N N 6   
A1D64 C3  C4   doub Y N 7   
A1D64 C3  C8   sing Y N 8   
A1D64 C4  C5   sing Y N 9   
A1D64 C8  C7   doub Y N 10  
A1D64 C5  C6   doub Y N 11  
A1D64 C7  C6   sing Y N 12  
A1D64 C6  N1   sing N N 13  
A1D64 N1  H1   sing N N 14  
A1D64 N1  H7   sing N N 15  
A1D64 C4  H3   sing N N 16  
A1D64 C5  H4   sing N N 17  
A1D64 C7  H5   sing N N 18  
A1D64 C8  H6   sing N N 19  
A1D64 CA  HA   sing N N 20  
A1D64 N   H2   sing N N 21  
A1D64 N   H    sing N N 22  
A1D64 CB  HB2  sing N N 23  
A1D64 CB  HB3  sing N N 24  
A1D64 C   OXT  sing N N 25  
A1D64 OXT HXT  sing N N 26  
ALA   N   CA   sing N N 27  
ALA   N   H    sing N N 28  
ALA   N   H2   sing N N 29  
ALA   CA  C    sing N N 30  
ALA   CA  CB   sing N N 31  
ALA   CA  HA   sing N N 32  
ALA   C   O    doub N N 33  
ALA   C   OXT  sing N N 34  
ALA   CB  HB1  sing N N 35  
ALA   CB  HB2  sing N N 36  
ALA   CB  HB3  sing N N 37  
ALA   OXT HXT  sing N N 38  
ARG   N   CA   sing N N 39  
ARG   N   H    sing N N 40  
ARG   N   H2   sing N N 41  
ARG   CA  C    sing N N 42  
ARG   CA  CB   sing N N 43  
ARG   CA  HA   sing N N 44  
ARG   C   O    doub N N 45  
ARG   C   OXT  sing N N 46  
ARG   CB  CG   sing N N 47  
ARG   CB  HB2  sing N N 48  
ARG   CB  HB3  sing N N 49  
ARG   CG  CD   sing N N 50  
ARG   CG  HG2  sing N N 51  
ARG   CG  HG3  sing N N 52  
ARG   CD  NE   sing N N 53  
ARG   CD  HD2  sing N N 54  
ARG   CD  HD3  sing N N 55  
ARG   NE  CZ   sing N N 56  
ARG   NE  HE   sing N N 57  
ARG   CZ  NH1  sing N N 58  
ARG   CZ  NH2  doub N N 59  
ARG   NH1 HH11 sing N N 60  
ARG   NH1 HH12 sing N N 61  
ARG   NH2 HH21 sing N N 62  
ARG   NH2 HH22 sing N N 63  
ARG   OXT HXT  sing N N 64  
ASN   N   CA   sing N N 65  
ASN   N   H    sing N N 66  
ASN   N   H2   sing N N 67  
ASN   CA  C    sing N N 68  
ASN   CA  CB   sing N N 69  
ASN   CA  HA   sing N N 70  
ASN   C   O    doub N N 71  
ASN   C   OXT  sing N N 72  
ASN   CB  CG   sing N N 73  
ASN   CB  HB2  sing N N 74  
ASN   CB  HB3  sing N N 75  
ASN   CG  OD1  doub N N 76  
ASN   CG  ND2  sing N N 77  
ASN   ND2 HD21 sing N N 78  
ASN   ND2 HD22 sing N N 79  
ASN   OXT HXT  sing N N 80  
ASP   N   CA   sing N N 81  
ASP   N   H    sing N N 82  
ASP   N   H2   sing N N 83  
ASP   CA  C    sing N N 84  
ASP   CA  CB   sing N N 85  
ASP   CA  HA   sing N N 86  
ASP   C   O    doub N N 87  
ASP   C   OXT  sing N N 88  
ASP   CB  CG   sing N N 89  
ASP   CB  HB2  sing N N 90  
ASP   CB  HB3  sing N N 91  
ASP   CG  OD1  doub N N 92  
ASP   CG  OD2  sing N N 93  
ASP   OD2 HD2  sing N N 94  
ASP   OXT HXT  sing N N 95  
EDO   C1  O1   sing N N 96  
EDO   C1  C2   sing N N 97  
EDO   C1  H11  sing N N 98  
EDO   C1  H12  sing N N 99  
EDO   O1  HO1  sing N N 100 
EDO   C2  O2   sing N N 101 
EDO   C2  H21  sing N N 102 
EDO   C2  H22  sing N N 103 
EDO   O2  HO2  sing N N 104 
GLN   N   CA   sing N N 105 
GLN   N   H    sing N N 106 
GLN   N   H2   sing N N 107 
GLN   CA  C    sing N N 108 
GLN   CA  CB   sing N N 109 
GLN   CA  HA   sing N N 110 
GLN   C   O    doub N N 111 
GLN   C   OXT  sing N N 112 
GLN   CB  CG   sing N N 113 
GLN   CB  HB2  sing N N 114 
GLN   CB  HB3  sing N N 115 
GLN   CG  CD   sing N N 116 
GLN   CG  HG2  sing N N 117 
GLN   CG  HG3  sing N N 118 
GLN   CD  OE1  doub N N 119 
GLN   CD  NE2  sing N N 120 
GLN   NE2 HE21 sing N N 121 
GLN   NE2 HE22 sing N N 122 
GLN   OXT HXT  sing N N 123 
GLU   N   CA   sing N N 124 
GLU   N   H    sing N N 125 
GLU   N   H2   sing N N 126 
GLU   CA  C    sing N N 127 
GLU   CA  CB   sing N N 128 
GLU   CA  HA   sing N N 129 
GLU   C   O    doub N N 130 
GLU   C   OXT  sing N N 131 
GLU   CB  CG   sing N N 132 
GLU   CB  HB2  sing N N 133 
GLU   CB  HB3  sing N N 134 
GLU   CG  CD   sing N N 135 
GLU   CG  HG2  sing N N 136 
GLU   CG  HG3  sing N N 137 
GLU   CD  OE1  doub N N 138 
GLU   CD  OE2  sing N N 139 
GLU   OE2 HE2  sing N N 140 
GLU   OXT HXT  sing N N 141 
GLY   N   CA   sing N N 142 
GLY   N   H    sing N N 143 
GLY   N   H2   sing N N 144 
GLY   CA  C    sing N N 145 
GLY   CA  HA2  sing N N 146 
GLY   CA  HA3  sing N N 147 
GLY   C   O    doub N N 148 
GLY   C   OXT  sing N N 149 
GLY   OXT HXT  sing N N 150 
HIS   N   CA   sing N N 151 
HIS   N   H    sing N N 152 
HIS   N   H2   sing N N 153 
HIS   CA  C    sing N N 154 
HIS   CA  CB   sing N N 155 
HIS   CA  HA   sing N N 156 
HIS   C   O    doub N N 157 
HIS   C   OXT  sing N N 158 
HIS   CB  CG   sing N N 159 
HIS   CB  HB2  sing N N 160 
HIS   CB  HB3  sing N N 161 
HIS   CG  ND1  sing Y N 162 
HIS   CG  CD2  doub Y N 163 
HIS   ND1 CE1  doub Y N 164 
HIS   ND1 HD1  sing N N 165 
HIS   CD2 NE2  sing Y N 166 
HIS   CD2 HD2  sing N N 167 
HIS   CE1 NE2  sing Y N 168 
HIS   CE1 HE1  sing N N 169 
HIS   NE2 HE2  sing N N 170 
HIS   OXT HXT  sing N N 171 
ILE   N   CA   sing N N 172 
ILE   N   H    sing N N 173 
ILE   N   H2   sing N N 174 
ILE   CA  C    sing N N 175 
ILE   CA  CB   sing N N 176 
ILE   CA  HA   sing N N 177 
ILE   C   O    doub N N 178 
ILE   C   OXT  sing N N 179 
ILE   CB  CG1  sing N N 180 
ILE   CB  CG2  sing N N 181 
ILE   CB  HB   sing N N 182 
ILE   CG1 CD1  sing N N 183 
ILE   CG1 HG12 sing N N 184 
ILE   CG1 HG13 sing N N 185 
ILE   CG2 HG21 sing N N 186 
ILE   CG2 HG22 sing N N 187 
ILE   CG2 HG23 sing N N 188 
ILE   CD1 HD11 sing N N 189 
ILE   CD1 HD12 sing N N 190 
ILE   CD1 HD13 sing N N 191 
ILE   OXT HXT  sing N N 192 
LEU   N   CA   sing N N 193 
LEU   N   H    sing N N 194 
LEU   N   H2   sing N N 195 
LEU   CA  C    sing N N 196 
LEU   CA  CB   sing N N 197 
LEU   CA  HA   sing N N 198 
LEU   C   O    doub N N 199 
LEU   C   OXT  sing N N 200 
LEU   CB  CG   sing N N 201 
LEU   CB  HB2  sing N N 202 
LEU   CB  HB3  sing N N 203 
LEU   CG  CD1  sing N N 204 
LEU   CG  CD2  sing N N 205 
LEU   CG  HG   sing N N 206 
LEU   CD1 HD11 sing N N 207 
LEU   CD1 HD12 sing N N 208 
LEU   CD1 HD13 sing N N 209 
LEU   CD2 HD21 sing N N 210 
LEU   CD2 HD22 sing N N 211 
LEU   CD2 HD23 sing N N 212 
LEU   OXT HXT  sing N N 213 
LYS   N   CA   sing N N 214 
LYS   N   H    sing N N 215 
LYS   N   H2   sing N N 216 
LYS   CA  C    sing N N 217 
LYS   CA  CB   sing N N 218 
LYS   CA  HA   sing N N 219 
LYS   C   O    doub N N 220 
LYS   C   OXT  sing N N 221 
LYS   CB  CG   sing N N 222 
LYS   CB  HB2  sing N N 223 
LYS   CB  HB3  sing N N 224 
LYS   CG  CD   sing N N 225 
LYS   CG  HG2  sing N N 226 
LYS   CG  HG3  sing N N 227 
LYS   CD  CE   sing N N 228 
LYS   CD  HD2  sing N N 229 
LYS   CD  HD3  sing N N 230 
LYS   CE  NZ   sing N N 231 
LYS   CE  HE2  sing N N 232 
LYS   CE  HE3  sing N N 233 
LYS   NZ  HZ1  sing N N 234 
LYS   NZ  HZ2  sing N N 235 
LYS   NZ  HZ3  sing N N 236 
LYS   OXT HXT  sing N N 237 
MET   N   CA   sing N N 238 
MET   N   H    sing N N 239 
MET   N   H2   sing N N 240 
MET   CA  C    sing N N 241 
MET   CA  CB   sing N N 242 
MET   CA  HA   sing N N 243 
MET   C   O    doub N N 244 
MET   C   OXT  sing N N 245 
MET   CB  CG   sing N N 246 
MET   CB  HB2  sing N N 247 
MET   CB  HB3  sing N N 248 
MET   CG  SD   sing N N 249 
MET   CG  HG2  sing N N 250 
MET   CG  HG3  sing N N 251 
MET   SD  CE   sing N N 252 
MET   CE  HE1  sing N N 253 
MET   CE  HE2  sing N N 254 
MET   CE  HE3  sing N N 255 
MET   OXT HXT  sing N N 256 
PHE   N   CA   sing N N 257 
PHE   N   H    sing N N 258 
PHE   N   H2   sing N N 259 
PHE   CA  C    sing N N 260 
PHE   CA  CB   sing N N 261 
PHE   CA  HA   sing N N 262 
PHE   C   O    doub N N 263 
PHE   C   OXT  sing N N 264 
PHE   CB  CG   sing N N 265 
PHE   CB  HB2  sing N N 266 
PHE   CB  HB3  sing N N 267 
PHE   CG  CD1  doub Y N 268 
PHE   CG  CD2  sing Y N 269 
PHE   CD1 CE1  sing Y N 270 
PHE   CD1 HD1  sing N N 271 
PHE   CD2 CE2  doub Y N 272 
PHE   CD2 HD2  sing N N 273 
PHE   CE1 CZ   doub Y N 274 
PHE   CE1 HE1  sing N N 275 
PHE   CE2 CZ   sing Y N 276 
PHE   CE2 HE2  sing N N 277 
PHE   CZ  HZ   sing N N 278 
PHE   OXT HXT  sing N N 279 
PRO   N   CA   sing N N 280 
PRO   N   CD   sing N N 281 
PRO   N   H    sing N N 282 
PRO   CA  C    sing N N 283 
PRO   CA  CB   sing N N 284 
PRO   CA  HA   sing N N 285 
PRO   C   O    doub N N 286 
PRO   C   OXT  sing N N 287 
PRO   CB  CG   sing N N 288 
PRO   CB  HB2  sing N N 289 
PRO   CB  HB3  sing N N 290 
PRO   CG  CD   sing N N 291 
PRO   CG  HG2  sing N N 292 
PRO   CG  HG3  sing N N 293 
PRO   CD  HD2  sing N N 294 
PRO   CD  HD3  sing N N 295 
PRO   OXT HXT  sing N N 296 
SER   N   CA   sing N N 297 
SER   N   H    sing N N 298 
SER   N   H2   sing N N 299 
SER   CA  C    sing N N 300 
SER   CA  CB   sing N N 301 
SER   CA  HA   sing N N 302 
SER   C   O    doub N N 303 
SER   C   OXT  sing N N 304 
SER   CB  OG   sing N N 305 
SER   CB  HB2  sing N N 306 
SER   CB  HB3  sing N N 307 
SER   OG  HG   sing N N 308 
SER   OXT HXT  sing N N 309 
THR   N   CA   sing N N 310 
THR   N   H    sing N N 311 
THR   N   H2   sing N N 312 
THR   CA  C    sing N N 313 
THR   CA  CB   sing N N 314 
THR   CA  HA   sing N N 315 
THR   C   O    doub N N 316 
THR   C   OXT  sing N N 317 
THR   CB  OG1  sing N N 318 
THR   CB  CG2  sing N N 319 
THR   CB  HB   sing N N 320 
THR   OG1 HG1  sing N N 321 
THR   CG2 HG21 sing N N 322 
THR   CG2 HG22 sing N N 323 
THR   CG2 HG23 sing N N 324 
THR   OXT HXT  sing N N 325 
TRP   N   CA   sing N N 326 
TRP   N   H    sing N N 327 
TRP   N   H2   sing N N 328 
TRP   CA  C    sing N N 329 
TRP   CA  CB   sing N N 330 
TRP   CA  HA   sing N N 331 
TRP   C   O    doub N N 332 
TRP   C   OXT  sing N N 333 
TRP   CB  CG   sing N N 334 
TRP   CB  HB2  sing N N 335 
TRP   CB  HB3  sing N N 336 
TRP   CG  CD1  doub Y N 337 
TRP   CG  CD2  sing Y N 338 
TRP   CD1 NE1  sing Y N 339 
TRP   CD1 HD1  sing N N 340 
TRP   CD2 CE2  doub Y N 341 
TRP   CD2 CE3  sing Y N 342 
TRP   NE1 CE2  sing Y N 343 
TRP   NE1 HE1  sing N N 344 
TRP   CE2 CZ2  sing Y N 345 
TRP   CE3 CZ3  doub Y N 346 
TRP   CE3 HE3  sing N N 347 
TRP   CZ2 CH2  doub Y N 348 
TRP   CZ2 HZ2  sing N N 349 
TRP   CZ3 CH2  sing Y N 350 
TRP   CZ3 HZ3  sing N N 351 
TRP   CH2 HH2  sing N N 352 
TRP   OXT HXT  sing N N 353 
TYR   N   CA   sing N N 354 
TYR   N   H    sing N N 355 
TYR   N   H2   sing N N 356 
TYR   CA  C    sing N N 357 
TYR   CA  CB   sing N N 358 
TYR   CA  HA   sing N N 359 
TYR   C   O    doub N N 360 
TYR   C   OXT  sing N N 361 
TYR   CB  CG   sing N N 362 
TYR   CB  HB2  sing N N 363 
TYR   CB  HB3  sing N N 364 
TYR   CG  CD1  doub Y N 365 
TYR   CG  CD2  sing Y N 366 
TYR   CD1 CE1  sing Y N 367 
TYR   CD1 HD1  sing N N 368 
TYR   CD2 CE2  doub Y N 369 
TYR   CD2 HD2  sing N N 370 
TYR   CE1 CZ   doub Y N 371 
TYR   CE1 HE1  sing N N 372 
TYR   CE2 CZ   sing Y N 373 
TYR   CE2 HE2  sing N N 374 
TYR   CZ  OH   sing N N 375 
TYR   OH  HH   sing N N 376 
TYR   OXT HXT  sing N N 377 
VAL   N   CA   sing N N 378 
VAL   N   H    sing N N 379 
VAL   N   H2   sing N N 380 
VAL   CA  C    sing N N 381 
VAL   CA  CB   sing N N 382 
VAL   CA  HA   sing N N 383 
VAL   C   O    doub N N 384 
VAL   C   OXT  sing N N 385 
VAL   CB  CG1  sing N N 386 
VAL   CB  CG2  sing N N 387 
VAL   CB  HB   sing N N 388 
VAL   CG1 HG11 sing N N 389 
VAL   CG1 HG12 sing N N 390 
VAL   CG1 HG13 sing N N 391 
VAL   CG2 HG21 sing N N 392 
VAL   CG2 HG22 sing N N 393 
VAL   CG2 HG23 sing N N 394 
VAL   OXT HXT  sing N N 395 
# 
_pdbx_audit_support.funding_organization   'National Natural Science Foundation of China (NSFC)' 
_pdbx_audit_support.country                China 
_pdbx_audit_support.grant_number           22207043 
_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   6I8N 
_pdbx_initial_refinement_model.details          ? 
# 
_atom_sites.entry_id                    9IIJ 
_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]   0.014160 
_atom_sites.fract_transf_matrix[1][2]   0.008175 
_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]   0.016351 
_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]   0.016305 
_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 
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   . ILE   A 1 4   ? -25.288 30.643 8.523   1.00 102.47 ? 4   ILE   A N   1 
ATOM   2   C CA  . ILE   A 1 4   ? -24.369 31.804 8.269   1.00 107.12 ? 4   ILE   A CA  1 
ATOM   3   C C   . ILE   A 1 4   ? -23.058 31.725 9.068   1.00 109.33 ? 4   ILE   A C   1 
ATOM   4   O O   . ILE   A 1 4   ? -21.992 31.989 8.506   1.00 103.97 ? 4   ILE   A O   1 
ATOM   5   C CB  . ILE   A 1 4   ? -25.076 33.169 8.494   1.00 107.25 ? 4   ILE   A CB  1 
ATOM   6   C CG1 . ILE   A 1 4   ? -26.216 33.340 7.478   1.00 106.13 ? 4   ILE   A CG1 1 
ATOM   7   C CG2 . ILE   A 1 4   ? -24.084 34.325 8.369   1.00 104.11 ? 4   ILE   A CG2 1 
ATOM   8   C CD1 . ILE   A 1 4   ? -27.133 34.516 7.743   1.00 104.41 ? 4   ILE   A CD1 1 
ATOM   9   N N   . PRO   A 1 5   ? -23.126 31.389 10.375  1.00 117.57 ? 5   PRO   A N   1 
ATOM   10  C CA  . PRO   A 1 5   ? -21.869 31.110 11.084  1.00 117.23 ? 5   PRO   A CA  1 
ATOM   11  C C   . PRO   A 1 5   ? -21.337 29.692 10.816  1.00 114.17 ? 5   PRO   A C   1 
ATOM   12  O O   . PRO   A 1 5   ? -20.140 29.445 10.975  1.00 114.14 ? 5   PRO   A O   1 
ATOM   13  C CB  . PRO   A 1 5   ? -22.246 31.290 12.560  1.00 118.56 ? 5   PRO   A CB  1 
ATOM   14  C CG  . PRO   A 1 5   ? -23.701 30.987 12.624  1.00 119.88 ? 5   PRO   A CG  1 
ATOM   15  C CD  . PRO   A 1 5   ? -24.291 31.344 11.285  1.00 120.54 ? 5   PRO   A CD  1 
ATOM   16  N N   . LYS   A 1 6   ? -22.224 28.780 10.418  1.00 108.38 ? 6   LYS   A N   1 
ATOM   17  C CA  . LYS   A 1 6   ? -21.847 27.415 10.055  1.00 103.55 ? 6   LYS   A CA  1 
ATOM   18  C C   . LYS   A 1 6   ? -21.434 27.320 8.580   1.00 99.21  ? 6   LYS   A C   1 
ATOM   19  O O   . LYS   A 1 6   ? -20.595 26.492 8.219   1.00 93.83  ? 6   LYS   A O   1 
ATOM   20  C CB  . LYS   A 1 6   ? -23.012 26.462 10.336  1.00 103.67 ? 6   LYS   A CB  1 
ATOM   21  C CG  . LYS   A 1 6   ? -22.597 25.013 10.537  1.00 105.58 ? 6   LYS   A CG  1 
ATOM   22  C CD  . LYS   A 1 6   ? -23.775 24.062 10.396  1.00 104.77 ? 6   LYS   A CD  1 
ATOM   23  C CE  . LYS   A 1 6   ? -24.085 23.778 8.934   1.00 105.20 ? 6   LYS   A CE  1 
ATOM   24  N NZ  . LYS   A 1 6   ? -25.228 22.837 8.788   1.00 106.31 ? 6   LYS   A NZ  1 
ATOM   25  N N   . GLU   A 1 7   ? -22.035 28.160 7.736   1.00 96.10  ? 7   GLU   A N   1 
ATOM   26  C CA  . GLU   A 1 7   ? -21.715 28.199 6.306   1.00 95.60  ? 7   GLU   A CA  1 
ATOM   27  C C   . GLU   A 1 7   ? -20.326 28.782 6.048   1.00 93.90  ? 7   GLU   A C   1 
ATOM   28  O O   . GLU   A 1 7   ? -19.622 28.329 5.145   1.00 97.08  ? 7   GLU   A O   1 
ATOM   29  C CB  . GLU   A 1 7   ? -22.781 28.996 5.535   1.00 97.76  ? 7   GLU   A CB  1 
ATOM   30  C CG  . GLU   A 1 7   ? -22.443 29.329 4.081   1.00 98.30  ? 7   GLU   A CG  1 
ATOM   31  C CD  . GLU   A 1 7   ? -22.028 28.118 3.257   1.00 100.97 ? 7   GLU   A CD  1 
ATOM   32  O OE1 . GLU   A 1 7   ? -22.594 27.022 3.460   1.00 101.68 ? 7   GLU   A OE1 1 
ATOM   33  O OE2 . GLU   A 1 7   ? -21.129 28.264 2.400   1.00 100.63 ? 7   GLU   A OE2 1 
ATOM   34  N N   . ARG   A 1 8   ? -19.938 29.791 6.824   1.00 92.43  ? 8   ARG   A N   1 
ATOM   35  C CA  . ARG   A 1 8   ? -18.599 30.374 6.701   1.00 89.18  ? 8   ARG   A CA  1 
ATOM   36  C C   . ARG   A 1 8   ? -17.534 29.311 6.988   1.00 85.54  ? 8   ARG   A C   1 
ATOM   37  O O   . ARG   A 1 8   ? -16.558 29.182 6.246   1.00 76.99  ? 8   ARG   A O   1 
ATOM   38  C CB  . ARG   A 1 8   ? -18.428 31.562 7.657   1.00 89.90  ? 8   ARG   A CB  1 
ATOM   39  C CG  . ARG   A 1 8   ? -17.182 32.396 7.387   1.00 92.91  ? 8   ARG   A CG  1 
ATOM   40  C CD  . ARG   A 1 8   ? -16.809 33.295 8.561   1.00 94.71  ? 8   ARG   A CD  1 
ATOM   41  N NE  . ARG   A 1 8   ? -17.910 34.159 8.992   1.00 95.69  ? 8   ARG   A NE  1 
ATOM   42  C CZ  . ARG   A 1 8   ? -18.346 35.235 8.335   1.00 98.34  ? 8   ARG   A CZ  1 
ATOM   43  N NH1 . ARG   A 1 8   ? -17.796 35.614 7.182   1.00 95.60  ? 8   ARG   A NH1 1 
ATOM   44  N NH2 . ARG   A 1 8   ? -19.355 35.942 8.836   1.00 101.10 ? 8   ARG   A NH2 1 
ATOM   45  N N   . LEU   A 1 9   ? -17.751 28.549 8.061   1.00 83.98  ? 9   LEU   A N   1 
ATOM   46  C CA  . LEU   A 1 9   ? -16.826 27.505 8.494   1.00 84.44  ? 9   LEU   A CA  1 
ATOM   47  C C   . LEU   A 1 9   ? -16.710 26.386 7.457   1.00 81.53  ? 9   LEU   A C   1 
ATOM   48  O O   . LEU   A 1 9   ? -15.602 25.993 7.090   1.00 81.15  ? 9   LEU   A O   1 
ATOM   49  C CB  . LEU   A 1 9   ? -17.272 26.932 9.848   1.00 86.50  ? 9   LEU   A CB  1 
ATOM   50  C CG  . LEU   A 1 9   ? -16.326 25.953 10.562  1.00 88.56  ? 9   LEU   A CG  1 
ATOM   51  C CD1 . LEU   A 1 9   ? -14.995 26.614 10.907  1.00 88.73  ? 9   LEU   A CD1 1 
ATOM   52  C CD2 . LEU   A 1 9   ? -16.990 25.386 11.811  1.00 86.00  ? 9   LEU   A CD2 1 
ATOM   53  N N   . ARG   A 1 10  ? -17.853 25.888 6.990   1.00 78.50  ? 10  ARG   A N   1 
ATOM   54  C CA  . ARG   A 1 10  ? -17.897 24.822 5.984   1.00 77.05  ? 10  ARG   A CA  1 
ATOM   55  C C   . ARG   A 1 10  ? -16.912 25.091 4.851   1.00 72.40  ? 10  ARG   A C   1 
ATOM   56  O O   . ARG   A 1 10  ? -16.088 24.241 4.524   1.00 75.93  ? 10  ARG   A O   1 
ATOM   57  C CB  . ARG   A 1 10  ? -19.314 24.678 5.421   1.00 81.55  ? 10  ARG   A CB  1 
ATOM   58  C CG  . ARG   A 1 10  ? -19.533 23.484 4.500   1.00 86.03  ? 10  ARG   A CG  1 
ATOM   59  C CD  . ARG   A 1 10  ? -20.842 23.620 3.727   1.00 89.81  ? 10  ARG   A CD  1 
ATOM   60  N NE  . ARG   A 1 10  ? -21.340 22.335 3.226   1.00 94.38  ? 10  ARG   A NE  1 
ATOM   61  C CZ  . ARG   A 1 10  ? -22.531 22.145 2.648   1.00 94.68  ? 10  ARG   A CZ  1 
ATOM   62  N NH1 . ARG   A 1 10  ? -23.377 23.157 2.480   1.00 96.13  ? 10  ARG   A NH1 1 
ATOM   63  N NH2 . ARG   A 1 10  ? -22.882 20.930 2.234   1.00 93.26  ? 10  ARG   A NH2 1 
ATOM   64  N N   . ALA   A 1 11  ? -16.993 26.278 4.264   1.00 67.27  ? 11  ALA   A N   1 
ATOM   65  C CA  . ALA   A 1 11  ? -16.081 26.664 3.184   1.00 66.68  ? 11  ALA   A CA  1 
ATOM   66  C C   . ALA   A 1 11  ? -14.621 26.667 3.636   1.00 62.89  ? 11  ALA   A C   1 
ATOM   67  O O   . ALA   A 1 11  ? -13.745 26.155 2.944   1.00 60.04  ? 11  ALA   A O   1 
ATOM   68  C CB  . ALA   A 1 11  ? -16.456 28.037 2.642   1.00 66.67  ? 11  ALA   A CB  1 
ATOM   69  N N   . GLN   A 1 12  ? -14.370 27.252 4.800   1.00 61.18  ? 12  GLN   A N   1 
ATOM   70  C CA  . GLN   A 1 12  ? -13.011 27.397 5.308   1.00 59.94  ? 12  GLN   A CA  1 
ATOM   71  C C   . GLN   A 1 12  ? -12.390 26.059 5.718   1.00 57.80  ? 12  GLN   A C   1 
ATOM   72  O O   . GLN   A 1 12  ? -11.192 25.861 5.549   1.00 57.46  ? 12  GLN   A O   1 
ATOM   73  C CB  . GLN   A 1 12  ? -12.990 28.396 6.461   1.00 60.15  ? 12  GLN   A CB  1 
ATOM   74  C CG  . GLN   A 1 12  ? -13.306 29.809 5.990   1.00 64.41  ? 12  GLN   A CG  1 
ATOM   75  C CD  . GLN   A 1 12  ? -13.619 30.798 7.107   1.00 67.87  ? 12  GLN   A CD  1 
ATOM   76  O OE1 . GLN   A 1 12  ? -13.884 30.428 8.260   1.00 66.45  ? 12  GLN   A OE1 1 
ATOM   77  N NE2 . GLN   A 1 12  ? -13.595 32.079 6.757   1.00 70.55  ? 12  GLN   A NE2 1 
ATOM   78  N N   . THR   A 1 13  ? -13.200 25.146 6.247   1.00 55.16  ? 13  THR   A N   1 
ATOM   79  C CA  . THR   A 1 13  ? -12.727 23.803 6.566   1.00 55.66  ? 13  THR   A CA  1 
ATOM   80  C C   . THR   A 1 13  ? -12.338 23.080 5.281   1.00 56.51  ? 13  THR   A C   1 
ATOM   81  O O   . THR   A 1 13  ? -11.218 22.589 5.153   1.00 57.20  ? 13  THR   A O   1 
ATOM   82  C CB  . THR   A 1 13  ? -13.801 22.984 7.302   1.00 55.49  ? 13  THR   A CB  1 
ATOM   83  O OG1 . THR   A 1 13  ? -14.141 23.634 8.532   1.00 56.73  ? 13  THR   A OG1 1 
ATOM   84  C CG2 . THR   A 1 13  ? -13.301 21.585 7.604   1.00 55.94  ? 13  THR   A CG2 1 
ATOM   85  N N   . ASN   A 1 14  ? -13.275 23.034 4.334   1.00 57.19  ? 14  ASN   A N   1 
ATOM   86  C CA  . ASN   A 1 14  ? -13.034 22.463 3.010   1.00 56.05  ? 14  ASN   A CA  1 
ATOM   87  C C   . ASN   A 1 14  ? -11.749 22.972 2.376   1.00 55.34  ? 14  ASN   A C   1 
ATOM   88  O O   . ASN   A 1 14  ? -11.011 22.212 1.780   1.00 58.43  ? 14  ASN   A O   1 
ATOM   89  C CB  . ASN   A 1 14  ? -14.202 22.762 2.065   1.00 55.81  ? 14  ASN   A CB  1 
ATOM   90  C CG  . ASN   A 1 14  ? -15.265 21.688 2.093   1.00 58.14  ? 14  ASN   A CG  1 
ATOM   91  O OD1 . ASN   A 1 14  ? -15.421 20.940 1.132   1.00 58.05  ? 14  ASN   A OD1 1 
ATOM   92  N ND2 . ASN   A 1 14  ? -15.997 21.595 3.199   1.00 59.90  ? 14  ASN   A ND2 1 
HETATM 93  N N1  . A1D64 A 1 15  ? -8.419  26.779 -4.154  1.00 78.58  ? 15  A1D64 A N1  1 
HETATM 94  C C4  . A1D64 A 1 15  ? -10.011 26.630 -0.904  1.00 69.06  ? 15  A1D64 A C4  1 
HETATM 95  C C5  . A1D64 A 1 15  ? -9.821  26.502 -2.269  1.00 71.69  ? 15  A1D64 A C5  1 
HETATM 96  C C6  . A1D64 A 1 15  ? -8.604  26.897 -2.829  1.00 74.99  ? 15  A1D64 A C6  1 
HETATM 97  C C7  . A1D64 A 1 15  ? -7.574  27.415 -2.053  1.00 73.46  ? 15  A1D64 A C7  1 
HETATM 98  C C8  . A1D64 A 1 15  ? -7.767  27.543 -0.688  1.00 71.73  ? 15  A1D64 A C8  1 
HETATM 99  C C   . A1D64 A 1 15  ? -9.038  24.431 2.575   1.00 56.06  ? 15  A1D64 A C   1 
HETATM 100 O O   . A1D64 A 1 15  ? -8.068  24.134 1.833   1.00 52.44  ? 15  A1D64 A O   1 
HETATM 101 C CA  . A1D64 A 1 15  ? -10.305 24.917 1.921   1.00 56.78  ? 15  A1D64 A CA  1 
HETATM 102 N N   . A1D64 A 1 15  ? -11.486 24.260 2.493   1.00 54.88  ? 15  A1D64 A N   1 
HETATM 103 C CB  . A1D64 A 1 15  ? -10.504 26.415 2.124   1.00 60.19  ? 15  A1D64 A CB  1 
HETATM 104 S SG  . A1D64 A 1 15  ? -9.117  27.326 1.550   1.00 66.11  ? 15  A1D64 A SG  1 
HETATM 105 C C3  . A1D64 A 1 15  ? -8.974  27.148 -0.121  1.00 68.92  ? 15  A1D64 A C3  1 
ATOM   106 N N   . ILE   A 1 16  ? -9.043  24.352 3.914   1.00 55.69  ? 16  ILE   A N   1 
ATOM   107 C CA  . ILE   A 1 16  ? -7.924  23.879 4.707   1.00 55.92  ? 16  ILE   A CA  1 
ATOM   108 C C   . ILE   A 1 16  ? -7.623  22.410 4.410   1.00 56.39  ? 16  ILE   A C   1 
ATOM   109 O O   . ILE   A 1 16  ? -6.475  22.054 4.189   1.00 53.37  ? 16  ILE   A O   1 
ATOM   110 C CB  . ILE   A 1 16  ? -8.191  24.103 6.212   1.00 55.32  ? 16  ILE   A CB  1 
ATOM   111 C CG1 . ILE   A 1 16  ? -8.147  25.604 6.508   1.00 56.83  ? 16  ILE   A CG1 1 
ATOM   112 C CG2 . ILE   A 1 16  ? -7.160  23.386 7.076   1.00 54.89  ? 16  ILE   A CG2 1 
ATOM   113 C CD1 . ILE   A 1 16  ? -8.802  26.000 7.809   1.00 57.63  ? 16  ILE   A CD1 1 
ATOM   114 N N   . LEU   A 1 17  ? -8.671  21.583 4.389   1.00 55.25  ? 17  LEU   A N   1 
ATOM   115 C CA  . LEU   A 1 17  ? -8.539  20.158 4.105   1.00 53.46  ? 17  LEU   A CA  1 
ATOM   116 C C   . LEU   A 1 17  ? -7.916  19.904 2.738   1.00 54.62  ? 17  LEU   A C   1 
ATOM   117 O O   . LEU   A 1 17  ? -6.967  19.135 2.637   1.00 59.21  ? 17  LEU   A O   1 
ATOM   118 C CB  . LEU   A 1 17  ? -9.895  19.461 4.207   1.00 53.16  ? 17  LEU   A CB  1 
ATOM   119 C CG  . LEU   A 1 17  ? -10.488 19.381 5.617   1.00 54.32  ? 17  LEU   A CG  1 
ATOM   120 C CD1 . LEU   A 1 17  ? -11.853 18.703 5.600   1.00 54.62  ? 17  LEU   A CD1 1 
ATOM   121 C CD2 . LEU   A 1 17  ? -9.544  18.651 6.563   1.00 55.00  ? 17  LEU   A CD2 1 
ATOM   122 N N   . LEU   A 1 18  ? -8.426  20.560 1.697   1.00 53.25  ? 18  LEU   A N   1 
ATOM   123 C CA  . LEU   A 1 18  ? -7.856  20.431 0.349   1.00 53.61  ? 18  LEU   A CA  1 
ATOM   124 C C   . LEU   A 1 18  ? -6.403  20.893 0.255   1.00 54.29  ? 18  LEU   A C   1 
ATOM   125 O O   . LEU   A 1 18  ? -5.647  20.394 -0.582  1.00 57.75  ? 18  LEU   A O   1 
ATOM   126 C CB  . LEU   A 1 18  ? -8.677  21.207 -0.683  1.00 53.34  ? 18  LEU   A CB  1 
ATOM   127 C CG  . LEU   A 1 18  ? -10.067 20.665 -0.999  1.00 55.35  ? 18  LEU   A CG  1 
ATOM   128 C CD1 . LEU   A 1 18  ? -10.769 21.604 -1.965  1.00 55.12  ? 18  LEU   A CD1 1 
ATOM   129 C CD2 . LEU   A 1 18  ? -9.995  19.256 -1.570  1.00 55.77  ? 18  LEU   A CD2 1 
ATOM   130 N N   . ASN   A 1 19  ? -6.014  21.857 1.081   1.00 51.54  ? 19  ASN   A N   1 
ATOM   131 C CA  . ASN   A 1 19  ? -4.624  22.294 1.093   1.00 53.88  ? 19  ASN   A CA  1 
ATOM   132 C C   . ASN   A 1 19  ? -3.702  21.298 1.782   1.00 53.82  ? 19  ASN   A C   1 
ATOM   133 O O   . ASN   A 1 19  ? -2.510  21.260 1.484   1.00 56.10  ? 19  ASN   A O   1 
ATOM   134 C CB  . ASN   A 1 19  ? -4.478  23.688 1.699   1.00 55.31  ? 19  ASN   A CB  1 
ATOM   135 C CG  . ASN   A 1 19  ? -4.576  24.778 0.652   1.00 56.72  ? 19  ASN   A CG  1 
ATOM   136 O OD1 . ASN   A 1 19  ? -3.596  25.089 -0.026  1.00 57.89  ? 19  ASN   A OD1 1 
ATOM   137 N ND2 . ASN   A 1 19  ? -5.765  25.346 0.494   1.00 57.16  ? 19  ASN   A ND2 1 
ATOM   138 N N   . VAL   A 1 20  ? -4.250  20.486 2.682   1.00 51.38  ? 20  VAL   A N   1 
ATOM   139 C CA  . VAL   A 1 20  ? -3.484  19.403 3.286   1.00 51.05  ? 20  VAL   A CA  1 
ATOM   140 C C   . VAL   A 1 20  ? -3.186  18.365 2.215   1.00 51.50  ? 20  VAL   A C   1 
ATOM   141 O O   . VAL   A 1 20  ? -2.061  17.887 2.105   1.00 51.51  ? 20  VAL   A O   1 
ATOM   142 C CB  . VAL   A 1 20  ? -4.234  18.736 4.457   1.00 50.70  ? 20  VAL   A CB  1 
ATOM   143 C CG1 . VAL   A 1 20  ? -3.476  17.503 4.950   1.00 48.88  ? 20  VAL   A CG1 1 
ATOM   144 C CG2 . VAL   A 1 20  ? -4.441  19.732 5.592   1.00 50.10  ? 20  VAL   A CG2 1 
ATOM   145 N N   . LEU   A 1 21  ? -4.200  18.042 1.420   1.00 54.04  ? 21  LEU   A N   1 
ATOM   146 C CA  . LEU   A 1 21  ? -4.056  17.093 0.322   1.00 57.80  ? 21  LEU   A CA  1 
ATOM   147 C C   . LEU   A 1 21  ? -3.197  17.641 -0.805  1.00 60.72  ? 21  LEU   A C   1 
ATOM   148 O O   . LEU   A 1 21  ? -2.705  16.872 -1.622  1.00 65.29  ? 21  LEU   A O   1 
ATOM   149 C CB  . LEU   A 1 21  ? -5.424  16.683 -0.230  1.00 57.76  ? 21  LEU   A CB  1 
ATOM   150 C CG  . LEU   A 1 21  ? -6.356  15.990 0.766   1.00 58.58  ? 21  LEU   A CG  1 
ATOM   151 C CD1 . LEU   A 1 21  ? -7.607  15.514 0.049   1.00 58.37  ? 21  LEU   A CD1 1 
ATOM   152 C CD2 . LEU   A 1 21  ? -5.666  14.829 1.475   1.00 59.05  ? 21  LEU   A CD2 1 
ATOM   153 N N   . LYS   A 1 22  ? -3.040  18.963 -0.857  1.00 65.07  ? 22  LYS   A N   1 
ATOM   154 C CA  . LYS   A 1 22  ? -2.058  19.600 -1.737  1.00 66.07  ? 22  LYS   A CA  1 
ATOM   155 C C   . LYS   A 1 22  ? -0.638  19.217 -1.330  1.00 64.47  ? 22  LYS   A C   1 
ATOM   156 O O   . LYS   A 1 22  ? 0.211   18.982 -2.183  1.00 64.02  ? 22  LYS   A O   1 
ATOM   157 C CB  . LYS   A 1 22  ? -2.187  21.126 -1.697  1.00 68.87  ? 22  LYS   A CB  1 
ATOM   158 C CG  . LYS   A 1 22  ? -1.759  21.799 -2.991  1.00 70.19  ? 22  LYS   A CG  1 
ATOM   159 C CD  . LYS   A 1 22  ? -2.929  21.881 -3.961  1.00 73.38  ? 22  LYS   A CD  1 
ATOM   160 C CE  . LYS   A 1 22  ? -2.538  21.537 -5.386  1.00 75.22  ? 22  LYS   A CE  1 
ATOM   161 N NZ  . LYS   A 1 22  ? -1.547  22.474 -5.982  1.00 76.20  ? 22  LYS   A NZ  1 
ATOM   162 N N   . GLN   A 1 23  ? -0.390  19.146 -0.024  1.00 65.81  ? 23  GLN   A N   1 
ATOM   163 C CA  . GLN   A 1 23  ? 0.935   18.772 0.497   1.00 67.20  ? 23  GLN   A CA  1 
ATOM   164 C C   . GLN   A 1 23  ? 1.289   17.293 0.275   1.00 63.28  ? 23  GLN   A C   1 
ATOM   165 O O   . GLN   A 1 23  ? 2.432   16.892 0.490   1.00 62.62  ? 23  GLN   A O   1 
ATOM   166 C CB  . GLN   A 1 23  ? 1.053   19.087 1.995   1.00 70.02  ? 23  GLN   A CB  1 
ATOM   167 C CG  . GLN   A 1 23  ? 0.557   20.461 2.429   1.00 73.99  ? 23  GLN   A CG  1 
ATOM   168 C CD  . GLN   A 1 23  ? 0.991   21.588 1.503   1.00 77.57  ? 23  GLN   A CD  1 
ATOM   169 O OE1 . GLN   A 1 23  ? 2.137   21.631 1.044   1.00 79.06  ? 23  GLN   A OE1 1 
ATOM   170 N NE2 . GLN   A 1 23  ? 0.077   22.519 1.236   1.00 79.68  ? 23  GLN   A NE2 1 
ATOM   171 N N   . GLY   A 1 24  ? 0.314   16.491 -0.142  1.00 58.66  ? 24  GLY   A N   1 
ATOM   172 C CA  . GLY   A 1 24  ? 0.520   15.069 -0.357  1.00 55.27  ? 24  GLY   A CA  1 
ATOM   173 C C   . GLY   A 1 24  ? -0.676  14.272 0.112   1.00 52.18  ? 24  GLY   A C   1 
ATOM   174 O O   . GLY   A 1 24  ? -1.431  14.708 0.986   1.00 50.67  ? 24  GLY   A O   1 
ATOM   175 N N   . ASP   A 1 25  ? -0.844  13.090 -0.469  1.00 49.53  ? 25  ASP   A N   1 
ATOM   176 C CA  . ASP   A 1 25  ? -1.930  12.202 -0.085  1.00 47.70  ? 25  ASP   A CA  1 
ATOM   177 C C   . ASP   A 1 25  ? -1.890  11.977 1.417   1.00 47.54  ? 25  ASP   A C   1 
ATOM   178 O O   . ASP   A 1 25  ? -0.812  11.994 2.017   1.00 49.06  ? 25  ASP   A O   1 
ATOM   179 C CB  . ASP   A 1 25  ? -1.804  10.864 -0.802  1.00 47.52  ? 25  ASP   A CB  1 
ATOM   180 C CG  . ASP   A 1 25  ? -1.925  10.992 -2.302  1.00 49.16  ? 25  ASP   A CG  1 
ATOM   181 O OD1 . ASP   A 1 25  ? -1.865  12.126 -2.815  1.00 48.75  ? 25  ASP   A OD1 1 
ATOM   182 O OD2 . ASP   A 1 25  ? -2.073  9.953  -2.972  1.00 51.88  ? 25  ASP   A OD2 1 
ATOM   183 N N   . ASN   A 1 26  ? -3.051  11.770 2.032   1.00 45.59  ? 26  ASN   A N   1 
ATOM   184 C CA  . ASN   A 1 26  ? -3.094  11.541 3.475   1.00 43.98  ? 26  ASN   A CA  1 
ATOM   185 C C   . ASN   A 1 26  ? -4.319  10.755 3.928   1.00 42.91  ? 26  ASN   A C   1 
ATOM   186 O O   . ASN   A 1 26  ? -5.241  10.499 3.152   1.00 42.80  ? 26  ASN   A O   1 
ATOM   187 C CB  . ASN   A 1 26  ? -3.017  12.881 4.215   1.00 46.10  ? 26  ASN   A CB  1 
ATOM   188 C CG  . ASN   A 1 26  ? -2.224  12.797 5.512   1.00 45.69  ? 26  ASN   A CG  1 
ATOM   189 O OD1 . ASN   A 1 26  ? -2.208  11.765 6.182   1.00 42.88  ? 26  ASN   A OD1 1 
ATOM   190 N ND2 . ASN   A 1 26  ? -1.573  13.899 5.877   1.00 44.62  ? 26  ASN   A ND2 1 
ATOM   191 N N   . TYR   A 1 27  ? -4.303  10.367 5.196   1.00 41.59  ? 27  TYR   A N   1 
ATOM   192 C CA  . TYR   A 1 27  ? -5.353  9.554  5.786   1.00 42.44  ? 27  TYR   A CA  1 
ATOM   193 C C   . TYR   A 1 27  ? -5.864  10.343 6.988   1.00 44.12  ? 27  TYR   A C   1 
ATOM   194 O O   . TYR   A 1 27  ? -5.175  11.247 7.475   1.00 44.30  ? 27  TYR   A O   1 
ATOM   195 C CB  . TYR   A 1 27  ? -4.817  8.165  6.184   1.00 41.28  ? 27  TYR   A CB  1 
ATOM   196 C CG  . TYR   A 1 27  ? -3.874  8.199  7.359   1.00 40.20  ? 27  TYR   A CG  1 
ATOM   197 C CD1 . TYR   A 1 27  ? -2.599  8.740  7.239   1.00 39.20  ? 27  TYR   A CD1 1 
ATOM   198 C CD2 . TYR   A 1 27  ? -4.268  7.713  8.600   1.00 39.75  ? 27  TYR   A CD2 1 
ATOM   199 C CE1 . TYR   A 1 27  ? -1.747  8.799  8.322   1.00 39.72  ? 27  TYR   A CE1 1 
ATOM   200 C CE2 . TYR   A 1 27  ? -3.420  7.756  9.687   1.00 40.03  ? 27  TYR   A CE2 1 
ATOM   201 C CZ  . TYR   A 1 27  ? -2.163  8.303  9.545   1.00 41.01  ? 27  TYR   A CZ  1 
ATOM   202 O OH  . TYR   A 1 27  ? -1.321  8.357  10.633  1.00 44.46  ? 27  TYR   A OH  1 
ATOM   203 N N   . VAL   A 1 28  ? -7.062  10.005 7.456   1.00 45.17  ? 28  VAL   A N   1 
ATOM   204 C CA  . VAL   A 1 28  ? -7.774  10.822 8.453   1.00 46.30  ? 28  VAL   A CA  1 
ATOM   205 C C   . VAL   A 1 28  ? -6.872  11.416 9.533   1.00 45.25  ? 28  VAL   A C   1 
ATOM   206 O O   . VAL   A 1 28  ? -6.705  12.631 9.605   1.00 44.64  ? 28  VAL   A O   1 
ATOM   207 C CB  . VAL   A 1 28  ? -8.902  10.018 9.129   1.00 48.11  ? 28  VAL   A CB  1 
ATOM   208 C CG1 . VAL   A 1 28  ? -9.542  10.804 10.265  1.00 48.86  ? 28  VAL   A CG1 1 
ATOM   209 C CG2 . VAL   A 1 28  ? -9.950  9.652  8.099   1.00 51.17  ? 28  VAL   A CG2 1 
ATOM   210 N N   . TYR   A 1 29  ? -6.290  10.560 10.367  1.00 44.55  ? 29  TYR   A N   1 
ATOM   211 C CA  . TYR   A 1 29  ? -5.573  11.036 11.552  1.00 43.48  ? 29  TYR   A CA  1 
ATOM   212 C C   . TYR   A 1 29  ? -4.338  11.851 11.187  1.00 42.52  ? 29  TYR   A C   1 
ATOM   213 O O   . TYR   A 1 29  ? -4.024  12.836 11.842  1.00 42.99  ? 29  TYR   A O   1 
ATOM   214 C CB  . TYR   A 1 29  ? -5.246  9.869  12.491  1.00 42.35  ? 29  TYR   A CB  1 
ATOM   215 C CG  . TYR   A 1 29  ? -6.495  9.257  13.091  1.00 41.34  ? 29  TYR   A CG  1 
ATOM   216 C CD1 . TYR   A 1 29  ? -7.318  10.002 13.934  1.00 41.47  ? 29  TYR   A CD1 1 
ATOM   217 C CD2 . TYR   A 1 29  ? -6.869  7.950  12.802  1.00 41.08  ? 29  TYR   A CD2 1 
ATOM   218 C CE1 . TYR   A 1 29  ? -8.472  9.462  14.477  1.00 41.42  ? 29  TYR   A CE1 1 
ATOM   219 C CE2 . TYR   A 1 29  ? -8.019  7.397  13.343  1.00 41.23  ? 29  TYR   A CE2 1 
ATOM   220 C CZ  . TYR   A 1 29  ? -8.820  8.157  14.182  1.00 42.04  ? 29  TYR   A CZ  1 
ATOM   221 O OH  . TYR   A 1 29  ? -9.968  7.618  14.732  1.00 41.32  ? 29  TYR   A OH  1 
ATOM   222 N N   . GLY   A 1 30  ? -3.668  11.469 10.113  1.00 43.22  ? 30  GLY   A N   1 
ATOM   223 C CA  . GLY   A 1 30  ? -2.595  12.289 9.568   1.00 45.04  ? 30  GLY   A CA  1 
ATOM   224 C C   . GLY   A 1 30  ? -3.069  13.700 9.267   1.00 46.38  ? 30  GLY   A C   1 
ATOM   225 O O   . GLY   A 1 30  ? -2.372  14.665 9.581   1.00 47.54  ? 30  GLY   A O   1 
ATOM   226 N N   . ILE   A 1 31  ? -4.260  13.811 8.672   1.00 46.37  ? 31  ILE   A N   1 
ATOM   227 C CA  . ILE   A 1 31  ? -4.872  15.105 8.351   1.00 46.32  ? 31  ILE   A CA  1 
ATOM   228 C C   . ILE   A 1 31  ? -5.256  15.862 9.621   1.00 47.27  ? 31  ILE   A C   1 
ATOM   229 O O   . ILE   A 1 31  ? -4.916  17.041 9.775   1.00 46.27  ? 31  ILE   A O   1 
ATOM   230 C CB  . ILE   A 1 31  ? -6.143  14.946 7.487   1.00 46.75  ? 31  ILE   A CB  1 
ATOM   231 C CG1 . ILE   A 1 31  ? -5.825  14.275 6.145   1.00 47.51  ? 31  ILE   A CG1 1 
ATOM   232 C CG2 . ILE   A 1 31  ? -6.808  16.293 7.242   1.00 46.78  ? 31  ILE   A CG2 1 
ATOM   233 C CD1 . ILE   A 1 31  ? -7.018  13.550 5.555   1.00 47.06  ? 31  ILE   A CD1 1 
ATOM   234 N N   . ILE   A 1 32  ? -5.971  15.183 10.518  1.00 47.26  ? 32  ILE   A N   1 
ATOM   235 C CA  . ILE   A 1 32  ? -6.424  15.793 11.770  1.00 46.86  ? 32  ILE   A CA  1 
ATOM   236 C C   . ILE   A 1 32  ? -5.260  16.319 12.612  1.00 49.91  ? 32  ILE   A C   1 
ATOM   237 O O   . ILE   A 1 32  ? -5.335  17.418 13.145  1.00 50.63  ? 32  ILE   A O   1 
ATOM   238 C CB  . ILE   A 1 32  ? -7.274  14.814 12.599  1.00 44.68  ? 32  ILE   A CB  1 
ATOM   239 C CG1 . ILE   A 1 32  ? -8.640  14.634 11.939  1.00 44.12  ? 32  ILE   A CG1 1 
ATOM   240 C CG2 . ILE   A 1 32  ? -7.454  15.311 14.031  1.00 43.96  ? 32  ILE   A CG2 1 
ATOM   241 C CD1 . ILE   A 1 32  ? -9.504  13.563 12.583  1.00 44.09  ? 32  ILE   A CD1 1 
ATOM   242 N N   . LYS   A 1 33  ? -4.187  15.543 12.724  1.00 55.37  ? 33  LYS   A N   1 
ATOM   243 C CA  . LYS   A 1 33  ? -3.026  15.975 13.495  1.00 59.31  ? 33  LYS   A CA  1 
ATOM   244 C C   . LYS   A 1 33  ? -2.313  17.139 12.821  1.00 59.64  ? 33  LYS   A C   1 
ATOM   245 O O   . LYS   A 1 33  ? -1.832  18.043 13.501  1.00 62.42  ? 33  LYS   A O   1 
ATOM   246 C CB  . LYS   A 1 33  ? -2.041  14.825 13.718  1.00 63.07  ? 33  LYS   A CB  1 
ATOM   247 C CG  . LYS   A 1 33  ? -0.965  15.149 14.750  1.00 65.99  ? 33  LYS   A CG  1 
ATOM   248 C CD  . LYS   A 1 33  ? 0.109   14.073 14.817  1.00 68.99  ? 33  LYS   A CD  1 
ATOM   249 C CE  . LYS   A 1 33  ? 1.437   14.628 15.311  1.00 69.56  ? 33  LYS   A CE  1 
ATOM   250 N NZ  . LYS   A 1 33  ? 2.572   13.795 14.829  1.00 70.09  ? 33  LYS   A NZ  1 
ATOM   251 N N   . GLN   A 1 34  ? -2.231  17.111 11.494  1.00 59.83  ? 34  GLN   A N   1 
ATOM   252 C CA  . GLN   A 1 34  ? -1.628  18.216 10.751  1.00 62.54  ? 34  GLN   A CA  1 
ATOM   253 C C   . GLN   A 1 34  ? -2.425  19.520 10.880  1.00 63.82  ? 34  GLN   A C   1 
ATOM   254 O O   . GLN   A 1 34  ? -1.842  20.604 10.929  1.00 63.69  ? 34  GLN   A O   1 
ATOM   255 C CB  . GLN   A 1 34  ? -1.458  17.863 9.271   1.00 63.45  ? 34  GLN   A CB  1 
ATOM   256 C CG  . GLN   A 1 34  ? -0.071  17.350 8.918   1.00 66.73  ? 34  GLN   A CG  1 
ATOM   257 C CD  . GLN   A 1 34  ? 0.260   17.553 7.450   1.00 70.14  ? 34  GLN   A CD  1 
ATOM   258 O OE1 . GLN   A 1 34  ? 1.012   18.463 7.084   1.00 72.05  ? 34  GLN   A OE1 1 
ATOM   259 N NE2 . GLN   A 1 34  ? -0.321  16.719 6.596   1.00 72.11  ? 34  GLN   A NE2 1 
ATOM   260 N N   . VAL   A 1 35  ? -3.750  19.412 10.929  1.00 65.00  ? 35  VAL   A N   1 
ATOM   261 C CA  . VAL   A 1 35  ? -4.622  20.583 11.052  1.00 65.73  ? 35  VAL   A CA  1 
ATOM   262 C C   . VAL   A 1 35  ? -4.525  21.186 12.457  1.00 65.88  ? 35  VAL   A C   1 
ATOM   263 O O   . VAL   A 1 35  ? -4.394  22.398 12.603  1.00 67.98  ? 35  VAL   A O   1 
ATOM   264 C CB  . VAL   A 1 35  ? -6.083  20.229 10.693  1.00 65.21  ? 35  VAL   A CB  1 
ATOM   265 C CG1 . VAL   A 1 35  ? -7.039  21.347 11.081  1.00 65.49  ? 35  VAL   A CG1 1 
ATOM   266 C CG2 . VAL   A 1 35  ? -6.192  19.931 9.205   1.00 64.33  ? 35  VAL   A CG2 1 
ATOM   267 N N   . LYS   A 1 36  ? -4.592  20.332 13.476  1.00 65.07  ? 36  LYS   A N   1 
ATOM   268 C CA  . LYS   A 1 36  ? -4.344  20.720 14.868  1.00 66.15  ? 36  LYS   A CA  1 
ATOM   269 C C   . LYS   A 1 36  ? -3.025  21.482 15.020  1.00 68.93  ? 36  LYS   A C   1 
ATOM   270 O O   . LYS   A 1 36  ? -2.957  22.498 15.710  1.00 71.55  ? 36  LYS   A O   1 
ATOM   271 C CB  . LYS   A 1 36  ? -4.313  19.465 15.745  1.00 67.35  ? 36  LYS   A CB  1 
ATOM   272 C CG  . LYS   A 1 36  ? -4.171  19.708 17.239  1.00 69.73  ? 36  LYS   A CG  1 
ATOM   273 C CD  . LYS   A 1 36  ? -4.374  18.415 18.020  1.00 71.56  ? 36  LYS   A CD  1 
ATOM   274 C CE  . LYS   A 1 36  ? -4.363  18.635 19.527  1.00 72.04  ? 36  LYS   A CE  1 
ATOM   275 N NZ  . LYS   A 1 36  ? -2.990  18.767 20.087  1.00 72.06  ? 36  LYS   A NZ  1 
ATOM   276 N N   . GLU   A 1 37  ? -1.983  20.977 14.365  1.00 72.14  ? 37  GLU   A N   1 
ATOM   277 C CA  . GLU   A 1 37  ? -0.647  21.566 14.424  1.00 72.28  ? 37  GLU   A CA  1 
ATOM   278 C C   . GLU   A 1 37  ? -0.632  22.953 13.782  1.00 69.84  ? 37  GLU   A C   1 
ATOM   279 O O   . GLU   A 1 37  ? -0.307  23.948 14.433  1.00 69.22  ? 37  GLU   A O   1 
ATOM   280 C CB  . GLU   A 1 37  ? 0.355   20.649 13.705  1.00 75.70  ? 37  GLU   A CB  1 
ATOM   281 C CG  . GLU   A 1 37  ? 1.826   20.925 14.002  1.00 79.36  ? 37  GLU   A CG  1 
ATOM   282 C CD  . GLU   A 1 37  ? 2.490   19.867 14.882  1.00 85.16  ? 37  GLU   A CD  1 
ATOM   283 O OE1 . GLU   A 1 37  ? 1.872   18.806 15.158  1.00 85.07  ? 37  GLU   A OE1 1 
ATOM   284 O OE2 . GLU   A 1 37  ? 3.653   20.097 15.294  1.00 86.82  ? 37  GLU   A OE2 1 
ATOM   285 N N   . ALA   A 1 38  ? -1.013  23.010 12.508  1.00 68.19  ? 38  ALA   A N   1 
ATOM   286 C CA  . ALA   A 1 38  ? -0.901  24.234 11.716  1.00 66.74  ? 38  ALA   A CA  1 
ATOM   287 C C   . ALA   A 1 38  ? -1.892  25.316 12.144  1.00 67.03  ? 38  ALA   A C   1 
ATOM   288 O O   . ALA   A 1 38  ? -1.730  26.473 11.774  1.00 68.49  ? 38  ALA   A O   1 
ATOM   289 C CB  . ALA   A 1 38  ? -1.062  23.920 10.235  1.00 65.55  ? 38  ALA   A CB  1 
ATOM   290 N N   . SER   A 1 39  ? -2.912  24.935 12.914  1.00 68.02  ? 39  SER   A N   1 
ATOM   291 C CA  . SER   A 1 39  ? -3.882  25.877 13.462  1.00 67.51  ? 39  SER   A CA  1 
ATOM   292 C C   . SER   A 1 39  ? -3.632  26.178 14.945  1.00 70.04  ? 39  SER   A C   1 
ATOM   293 O O   . SER   A 1 39  ? -4.501  26.739 15.623  1.00 69.29  ? 39  SER   A O   1 
ATOM   294 C CB  . SER   A 1 39  ? -5.292  25.317 13.290  1.00 67.94  ? 39  SER   A CB  1 
ATOM   295 O OG  . SER   A 1 39  ? -5.519  24.237 14.176  1.00 67.68  ? 39  SER   A OG  1 
ATOM   296 N N   . ASN   A 1 40  ? -2.454  25.798 15.443  1.00 69.79  ? 40  ASN   A N   1 
ATOM   297 C CA  . ASN   A 1 40  ? -2.058  26.054 16.830  1.00 70.91  ? 40  ASN   A CA  1 
ATOM   298 C C   . ASN   A 1 40  ? -3.054  25.522 17.865  1.00 68.38  ? 40  ASN   A C   1 
ATOM   299 O O   . ASN   A 1 40  ? -3.248  26.133 18.910  1.00 70.92  ? 40  ASN   A O   1 
ATOM   300 C CB  . ASN   A 1 40  ? -1.813  27.561 17.048  1.00 73.34  ? 40  ASN   A CB  1 
ATOM   301 C CG  . ASN   A 1 40  ? -0.716  28.119 16.148  1.00 75.19  ? 40  ASN   A CG  1 
ATOM   302 O OD1 . ASN   A 1 40  ? 0.333   27.497 15.967  1.00 75.45  ? 40  ASN   A OD1 1 
ATOM   303 N ND2 . ASN   A 1 40  ? -0.948  29.310 15.594  1.00 75.24  ? 40  ASN   A ND2 1 
ATOM   304 N N   . GLY   A 1 41  ? -3.687  24.388 17.569  1.00 68.83  ? 41  GLY   A N   1 
ATOM   305 C CA  . GLY   A 1 41  ? -4.620  23.747 18.504  1.00 67.81  ? 41  GLY   A CA  1 
ATOM   306 C C   . GLY   A 1 41  ? -6.069  24.202 18.416  1.00 68.87  ? 41  GLY   A C   1 
ATOM   307 O O   . GLY   A 1 41  ? -6.949  23.572 19.004  1.00 67.04  ? 41  GLY   A O   1 
ATOM   308 N N   . GLU   A 1 42  ? -6.328  25.280 17.676  1.00 71.95  ? 42  GLU   A N   1 
ATOM   309 C CA  . GLU   A 1 42  ? -7.680  25.838 17.551  1.00 73.87  ? 42  GLU   A CA  1 
ATOM   310 C C   . GLU   A 1 42  ? -8.647  24.860 16.894  1.00 73.33  ? 42  GLU   A C   1 
ATOM   311 O O   . GLU   A 1 42  ? -9.719  24.579 17.425  1.00 74.56  ? 42  GLU   A O   1 
ATOM   312 C CB  . GLU   A 1 42  ? -7.651  27.126 16.722  1.00 75.88  ? 42  GLU   A CB  1 
ATOM   313 C CG  . GLU   A 1 42  ? -6.940  28.297 17.381  1.00 77.90  ? 42  GLU   A CG  1 
ATOM   314 C CD  . GLU   A 1 42  ? -6.979  29.548 16.522  1.00 79.73  ? 42  GLU   A CD  1 
ATOM   315 O OE1 . GLU   A 1 42  ? -6.524  29.494 15.362  1.00 80.61  ? 42  GLU   A OE1 1 
ATOM   316 O OE2 . GLU   A 1 42  ? -7.465  30.589 17.005  1.00 84.08  ? 42  GLU   A OE2 1 
ATOM   317 N N   . MET   A 1 43  ? -8.245  24.352 15.732  1.00 73.59  ? 43  MET   A N   1 
ATOM   318 C CA  . MET   A 1 43  ? -9.079  23.484 14.908  1.00 71.76  ? 43  MET   A CA  1 
ATOM   319 C C   . MET   A 1 43  ? -8.754  22.009 15.163  1.00 72.17  ? 43  MET   A C   1 
ATOM   320 O O   . MET   A 1 43  ? -7.852  21.433 14.539  1.00 71.51  ? 43  MET   A O   1 
ATOM   321 C CB  . MET   A 1 43  ? -8.864  23.842 13.438  1.00 71.71  ? 43  MET   A CB  1 
ATOM   322 C CG  . MET   A 1 43  ? -9.937  23.322 12.497  1.00 74.02  ? 43  MET   A CG  1 
ATOM   323 S SD  . MET   A 1 43  ? -9.726  23.933 10.808  1.00 76.75  ? 43  MET   A SD  1 
ATOM   324 C CE  . MET   A 1 43  ? -9.708  25.703 11.096  1.00 78.03  ? 43  MET   A CE  1 
ATOM   325 N N   . GLU   A 1 44  ? -9.486  21.415 16.104  1.00 70.62  ? 44  GLU   A N   1 
ATOM   326 C CA  . GLU   A 1 44  ? -9.377  19.990 16.410  1.00 68.46  ? 44  GLU   A CA  1 
ATOM   327 C C   . GLU   A 1 44  ? -10.504 19.256 15.713  1.00 64.69  ? 44  GLU   A C   1 
ATOM   328 O O   . GLU   A 1 44  ? -11.628 19.217 16.218  1.00 64.69  ? 44  GLU   A O   1 
ATOM   329 C CB  . GLU   A 1 44  ? -9.481  19.741 17.915  1.00 71.33  ? 44  GLU   A CB  1 
ATOM   330 C CG  . GLU   A 1 44  ? -8.204  19.992 18.697  1.00 75.28  ? 44  GLU   A CG  1 
ATOM   331 C CD  . GLU   A 1 44  ? -8.244  19.329 20.060  1.00 77.46  ? 44  GLU   A CD  1 
ATOM   332 O OE1 . GLU   A 1 44  ? -9.251  19.504 20.777  1.00 77.99  ? 44  GLU   A OE1 1 
ATOM   333 O OE2 . GLU   A 1 44  ? -7.275  18.621 20.408  1.00 81.90  ? 44  GLU   A OE2 1 
ATOM   334 N N   . LEU   A 1 45  ? -10.205 18.659 14.564  1.00 60.80  ? 45  LEU   A N   1 
ATOM   335 C CA  . LEU   A 1 45  ? -11.258 18.098 13.721  1.00 58.28  ? 45  LEU   A CA  1 
ATOM   336 C C   . LEU   A 1 45  ? -11.788 16.758 14.198  1.00 54.06  ? 45  LEU   A C   1 
ATOM   337 O O   . LEU   A 1 45  ? -11.098 15.978 14.837  1.00 51.29  ? 45  LEU   A O   1 
ATOM   338 C CB  . LEU   A 1 45  ? -10.795 17.989 12.268  1.00 58.16  ? 45  LEU   A CB  1 
ATOM   339 C CG  . LEU   A 1 45  ? -10.914 19.302 11.501  1.00 56.99  ? 45  LEU   A CG  1 
ATOM   340 C CD1 . LEU   A 1 45  ? -10.205 19.211 10.158  1.00 56.88  ? 45  LEU   A CD1 1 
ATOM   341 C CD2 . LEU   A 1 45  ? -12.377 19.683 11.325  1.00 56.94  ? 45  LEU   A CD2 1 
ATOM   342 N N   . ASN   A 1 46  ? -13.040 16.516 13.857  1.00 55.53  ? 46  ASN   A N   1 
ATOM   343 C CA  . ASN   A 1 46  ? -13.733 15.300 14.216  1.00 55.87  ? 46  ASN   A CA  1 
ATOM   344 C C   . ASN   A 1 46  ? -13.633 14.329 13.046  1.00 53.61  ? 46  ASN   A C   1 
ATOM   345 O O   . ASN   A 1 46  ? -13.633 14.764 11.900  1.00 51.59  ? 46  ASN   A O   1 
ATOM   346 C CB  . ASN   A 1 46  ? -15.195 15.633 14.497  1.00 56.29  ? 46  ASN   A CB  1 
ATOM   347 C CG  . ASN   A 1 46  ? -15.846 14.632 15.409  1.00 59.97  ? 46  ASN   A CG  1 
ATOM   348 O OD1 . ASN   A 1 46  ? -16.430 13.652 14.950  1.00 66.83  ? 46  ASN   A OD1 1 
ATOM   349 N ND2 . ASN   A 1 46  ? -15.727 14.854 16.713  1.00 60.78  ? 46  ASN   A ND2 1 
ATOM   350 N N   . GLU   A 1 47  ? -13.551 13.027 13.321  1.00 53.19  ? 47  GLU   A N   1 
ATOM   351 C CA  . GLU   A 1 47  ? -13.504 12.035 12.239  1.00 51.97  ? 47  GLU   A CA  1 
ATOM   352 C C   . GLU   A 1 47  ? -14.816 12.045 11.448  1.00 49.66  ? 47  GLU   A C   1 
ATOM   353 O O   . GLU   A 1 47  ? -14.805 12.027 10.220  1.00 46.83  ? 47  GLU   A O   1 
ATOM   354 C CB  . GLU   A 1 47  ? -13.230 10.621 12.762  1.00 52.18  ? 47  GLU   A CB  1 
ATOM   355 C CG  . GLU   A 1 47  ? -11.965 10.470 13.590  1.00 51.96  ? 47  GLU   A CG  1 
ATOM   356 C CD  . GLU   A 1 47  ? -12.259 10.361 15.072  1.00 53.75  ? 47  GLU   A CD  1 
ATOM   357 O OE1 . GLU   A 1 47  ? -13.052 11.197 15.578  1.00 55.54  ? 47  GLU   A OE1 1 
ATOM   358 O OE2 . GLU   A 1 47  ? -11.708 9.437  15.720  1.00 50.01  ? 47  GLU   A OE2 1 
ATOM   359 N N   . ALA   A 1 48  ? -15.940 12.091 12.162  1.00 49.24  ? 48  ALA   A N   1 
ATOM   360 C CA  . ALA   A 1 48  ? -17.262 12.178 11.534  1.00 47.59  ? 48  ALA   A CA  1 
ATOM   361 C C   . ALA   A 1 48  ? -17.386 13.363 10.581  1.00 45.63  ? 48  ALA   A C   1 
ATOM   362 O O   . ALA   A 1 48  ? -17.954 13.242 9.501   1.00 44.62  ? 48  ALA   A O   1 
ATOM   363 C CB  . ALA   A 1 48  ? -18.344 12.257 12.595  1.00 46.59  ? 48  ALA   A CB  1 
ATOM   364 N N   . THR   A 1 49  ? -16.861 14.506 10.994  1.00 46.29  ? 49  THR   A N   1 
ATOM   365 C CA  . THR   A 1 49  ? -16.936 15.717 10.198  1.00 47.87  ? 49  THR   A CA  1 
ATOM   366 C C   . THR   A 1 49  ? -16.112 15.550 8.938   1.00 49.00  ? 49  THR   A C   1 
ATOM   367 O O   . THR   A 1 49  ? -16.603 15.754 7.825   1.00 48.22  ? 49  THR   A O   1 
ATOM   368 C CB  . THR   A 1 49  ? -16.401 16.930 10.979  1.00 49.89  ? 49  THR   A CB  1 
ATOM   369 O OG1 . THR   A 1 49  ? -17.138 17.077 12.197  1.00 52.56  ? 49  THR   A OG1 1 
ATOM   370 C CG2 . THR   A 1 49  ? -16.522 18.210 10.152  1.00 50.89  ? 49  THR   A CG2 1 
ATOM   371 N N   . LEU   A 1 50  ? -14.853 15.171 9.135   1.00 49.97  ? 50  LEU   A N   1 
ATOM   372 C CA  . LEU   A 1 50  ? -13.903 14.966 8.044   1.00 49.67  ? 50  LEU   A CA  1 
ATOM   373 C C   . LEU   A 1 50  ? -14.416 13.985 6.982   1.00 48.20  ? 50  LEU   A C   1 
ATOM   374 O O   . LEU   A 1 50  ? -14.287 14.237 5.789   1.00 46.26  ? 50  LEU   A O   1 
ATOM   375 C CB  . LEU   A 1 50  ? -12.571 14.491 8.624   1.00 50.07  ? 50  LEU   A CB  1 
ATOM   376 C CG  . LEU   A 1 50  ? -11.426 14.265 7.638   1.00 51.88  ? 50  LEU   A CG  1 
ATOM   377 C CD1 . LEU   A 1 50  ? -10.134 14.899 8.128   1.00 51.46  ? 50  LEU   A CD1 1 
ATOM   378 C CD2 . LEU   A 1 50  ? -11.236 12.776 7.396   1.00 53.75  ? 50  LEU   A CD2 1 
ATOM   379 N N   . TYR   A 1 51  ? -15.014 12.886 7.425   1.00 48.45  ? 51  TYR   A N   1 
ATOM   380 C CA  . TYR   A 1 51  ? -15.553 11.881 6.512   1.00 50.50  ? 51  TYR   A CA  1 
ATOM   381 C C   . TYR   A 1 51  ? -16.813 12.330 5.773   1.00 50.53  ? 51  TYR   A C   1 
ATOM   382 O O   . TYR   A 1 51  ? -17.033 11.923 4.632   1.00 50.89  ? 51  TYR   A O   1 
ATOM   383 C CB  . TYR   A 1 51  ? -15.840 10.575 7.253   1.00 52.51  ? 51  TYR   A CB  1 
ATOM   384 C CG  . TYR   A 1 51  ? -14.664 9.629  7.291   1.00 55.09  ? 51  TYR   A CG  1 
ATOM   385 C CD1 . TYR   A 1 51  ? -14.165 9.070  6.117   1.00 56.77  ? 51  TYR   A CD1 1 
ATOM   386 C CD2 . TYR   A 1 51  ? -14.064 9.270  8.499   1.00 56.11  ? 51  TYR   A CD2 1 
ATOM   387 C CE1 . TYR   A 1 51  ? -13.095 8.191  6.141   1.00 58.05  ? 51  TYR   A CE1 1 
ATOM   388 C CE2 . TYR   A 1 51  ? -12.996 8.390  8.534   1.00 56.38  ? 51  TYR   A CE2 1 
ATOM   389 C CZ  . TYR   A 1 51  ? -12.515 7.854  7.353   1.00 56.74  ? 51  TYR   A CZ  1 
ATOM   390 O OH  . TYR   A 1 51  ? -11.453 6.983  7.379   1.00 54.62  ? 51  TYR   A OH  1 
ATOM   391 N N   . THR   A 1 52  ? -17.645 13.139 6.423   1.00 50.17  ? 52  THR   A N   1 
ATOM   392 C CA  . THR   A 1 52  ? -18.838 13.693 5.783   1.00 48.19  ? 52  THR   A CA  1 
ATOM   393 C C   . THR   A 1 52  ? -18.431 14.612 4.645   1.00 46.74  ? 52  THR   A C   1 
ATOM   394 O O   . THR   A 1 52  ? -18.984 14.531 3.551   1.00 47.91  ? 52  THR   A O   1 
ATOM   395 C CB  . THR   A 1 52  ? -19.703 14.481 6.783   1.00 49.17  ? 52  THR   A CB  1 
ATOM   396 O OG1 . THR   A 1 52  ? -20.290 13.569 7.720   1.00 49.00  ? 52  THR   A OG1 1 
ATOM   397 C CG2 . THR   A 1 52  ? -20.810 15.262 6.066   1.00 48.34  ? 52  THR   A CG2 1 
ATOM   398 N N   . ILE   A 1 53  ? -17.459 15.475 4.923   1.00 45.79  ? 53  ILE   A N   1 
ATOM   399 C CA  . ILE   A 1 53  ? -16.911 16.404 3.939   1.00 46.66  ? 53  ILE   A CA  1 
ATOM   400 C C   . ILE   A 1 53  ? -16.199 15.657 2.810   1.00 48.85  ? 53  ILE   A C   1 
ATOM   401 O O   . ILE   A 1 53  ? -16.301 16.033 1.638   1.00 51.06  ? 53  ILE   A O   1 
ATOM   402 C CB  . ILE   A 1 53  ? -15.912 17.373 4.604   1.00 46.49  ? 53  ILE   A CB  1 
ATOM   403 C CG1 . ILE   A 1 53  ? -16.649 18.324 5.555   1.00 47.46  ? 53  ILE   A CG1 1 
ATOM   404 C CG2 . ILE   A 1 53  ? -15.133 18.164 3.560   1.00 46.36  ? 53  ILE   A CG2 1 
ATOM   405 C CD1 . ILE   A 1 53  ? -15.790 18.857 6.686   1.00 47.79  ? 53  ILE   A CD1 1 
ATOM   406 N N   . PHE   A 1 54  ? -15.471 14.606 3.173   1.00 47.75  ? 54  PHE   A N   1 
ATOM   407 C CA  . PHE   A 1 54  ? -14.705 13.841 2.201   1.00 46.52  ? 54  PHE   A CA  1 
ATOM   408 C C   . PHE   A 1 54  ? -15.613 12.996 1.339   1.00 45.63  ? 54  PHE   A C   1 
ATOM   409 O O   . PHE   A 1 54  ? -15.378 12.880 0.147   1.00 47.67  ? 54  PHE   A O   1 
ATOM   410 C CB  . PHE   A 1 54  ? -13.616 13.010 2.897   1.00 46.33  ? 54  PHE   A CB  1 
ATOM   411 C CG  . PHE   A 1 54  ? -12.303 13.738 3.046   1.00 44.95  ? 54  PHE   A CG  1 
ATOM   412 C CD1 . PHE   A 1 54  ? -12.235 15.130 2.985   1.00 44.63  ? 54  PHE   A CD1 1 
ATOM   413 C CD2 . PHE   A 1 54  ? -11.131 13.032 3.248   1.00 43.89  ? 54  PHE   A CD2 1 
ATOM   414 C CE1 . PHE   A 1 54  ? -11.024 15.786 3.103   1.00 44.55  ? 54  PHE   A CE1 1 
ATOM   415 C CE2 . PHE   A 1 54  ? -9.918  13.685 3.372   1.00 42.66  ? 54  PHE   A CE2 1 
ATOM   416 C CZ  . PHE   A 1 54  ? -9.863  15.061 3.298   1.00 43.77  ? 54  PHE   A CZ  1 
ATOM   417 N N   . ASP   A 1 55  ? -16.666 12.441 1.925   1.00 47.08  ? 55  ASP   A N   1 
ATOM   418 C CA  . ASP   A 1 55  ? -17.681 11.722 1.144   1.00 50.65  ? 55  ASP   A CA  1 
ATOM   419 C C   . ASP   A 1 55  ? -18.375 12.588 0.061   1.00 54.88  ? 55  ASP   A C   1 
ATOM   420 O O   . ASP   A 1 55  ? -18.696 12.084 -1.010  1.00 56.40  ? 55  ASP   A O   1 
ATOM   421 C CB  . ASP   A 1 55  ? -18.716 11.070 2.070   1.00 47.01  ? 55  ASP   A CB  1 
ATOM   422 C CG  . ASP   A 1 55  ? -18.181 9.820  2.778   1.00 46.82  ? 55  ASP   A CG  1 
ATOM   423 O OD1 . ASP   A 1 55  ? -17.140 9.262  2.377   1.00 44.27  ? 55  ASP   A OD1 1 
ATOM   424 O OD2 . ASP   A 1 55  ? -18.814 9.379  3.753   1.00 49.97  ? 55  ASP   A OD2 1 
ATOM   425 N N   . ARG   A 1 56  ? -18.595 13.875 0.326   1.00 59.99  ? 56  ARG   A N   1 
ATOM   426 C CA  . ARG   A 1 56  ? -19.116 14.789 -0.707  1.00 65.35  ? 56  ARG   A CA  1 
ATOM   427 C C   . ARG   A 1 56  ? -18.057 15.108 -1.760  1.00 63.48  ? 56  ARG   A C   1 
ATOM   428 O O   . ARG   A 1 56  ? -18.310 15.007 -2.963  1.00 64.47  ? 56  ARG   A O   1 
ATOM   429 C CB  . ARG   A 1 56  ? -19.593 16.112 -0.101  1.00 69.79  ? 56  ARG   A CB  1 
ATOM   430 C CG  . ARG   A 1 56  ? -20.909 16.033 0.650   1.00 74.47  ? 56  ARG   A CG  1 
ATOM   431 C CD  . ARG   A 1 56  ? -21.059 17.218 1.595   1.00 78.44  ? 56  ARG   A CD  1 
ATOM   432 N NE  . ARG   A 1 56  ? -22.095 16.996 2.606   1.00 81.63  ? 56  ARG   A NE  1 
ATOM   433 C CZ  . ARG   A 1 56  ? -22.177 17.648 3.765   1.00 82.51  ? 56  ARG   A CZ  1 
ATOM   434 N NH1 . ARG   A 1 56  ? -21.278 18.576 4.092   1.00 85.11  ? 56  ARG   A NH1 1 
ATOM   435 N NH2 . ARG   A 1 56  ? -23.161 17.365 4.612   1.00 81.23  ? 56  ARG   A NH2 1 
ATOM   436 N N   . LEU   A 1 57  ? -16.879 15.515 -1.294  1.00 58.43  ? 57  LEU   A N   1 
ATOM   437 C CA  . LEU   A 1 57  ? -15.783 15.870 -2.184  1.00 56.42  ? 57  LEU   A CA  1 
ATOM   438 C C   . LEU   A 1 57  ? -15.431 14.744 -3.154  1.00 56.44  ? 57  LEU   A C   1 
ATOM   439 O O   . LEU   A 1 57  ? -15.087 15.006 -4.310  1.00 53.42  ? 57  LEU   A O   1 
ATOM   440 C CB  . LEU   A 1 57  ? -14.551 16.271 -1.373  1.00 55.81  ? 57  LEU   A CB  1 
ATOM   441 C CG  . LEU   A 1 57  ? -14.595 17.674 -0.754  1.00 55.34  ? 57  LEU   A CG  1 
ATOM   442 C CD1 . LEU   A 1 57  ? -13.536 17.826 0.325   1.00 56.42  ? 57  LEU   A CD1 1 
ATOM   443 C CD2 . LEU   A 1 57  ? -14.412 18.749 -1.814  1.00 54.57  ? 57  LEU   A CD2 1 
ATOM   444 N N   . GLU   A 1 58  ? -15.529 13.499 -2.685  1.00 58.03  ? 58  GLU   A N   1 
ATOM   445 C CA  . GLU   A 1 58  ? -15.231 12.340 -3.527  1.00 58.70  ? 58  GLU   A CA  1 
ATOM   446 C C   . GLU   A 1 58  ? -16.325 12.157 -4.574  1.00 60.76  ? 58  GLU   A C   1 
ATOM   447 O O   . GLU   A 1 58  ? -16.026 11.923 -5.742  1.00 57.80  ? 58  GLU   A O   1 
ATOM   448 C CB  . GLU   A 1 58  ? -15.048 11.060 -2.699  1.00 57.69  ? 58  GLU   A CB  1 
ATOM   449 C CG  . GLU   A 1 58  ? -13.843 10.244 -3.154  1.00 59.05  ? 58  GLU   A CG  1 
ATOM   450 C CD  . GLU   A 1 58  ? -13.791 8.827  -2.610  1.00 57.40  ? 58  GLU   A CD  1 
ATOM   451 O OE1 . GLU   A 1 58  ? -14.608 8.473  -1.739  1.00 56.68  ? 58  GLU   A OE1 1 
ATOM   452 O OE2 . GLU   A 1 58  ? -12.915 8.062  -3.071  1.00 57.60  ? 58  GLU   A OE2 1 
ATOM   453 N N   . GLN   A 1 59  ? -17.583 12.285 -4.152  1.00 65.71  ? 59  GLN   A N   1 
ATOM   454 C CA  . GLN   A 1 59  ? -18.732 12.268 -5.075  1.00 67.97  ? 59  GLN   A CA  1 
ATOM   455 C C   . GLN   A 1 59  ? -18.604 13.279 -6.211  1.00 65.54  ? 59  GLN   A C   1 
ATOM   456 O O   . GLN   A 1 59  ? -18.858 12.956 -7.366  1.00 66.99  ? 59  GLN   A O   1 
ATOM   457 C CB  . GLN   A 1 59  ? -20.046 12.539 -4.337  1.00 71.37  ? 59  GLN   A CB  1 
ATOM   458 C CG  . GLN   A 1 59  ? -20.857 11.293 -4.023  1.00 76.45  ? 59  GLN   A CG  1 
ATOM   459 C CD  . GLN   A 1 59  ? -22.317 11.607 -3.742  1.00 83.16  ? 59  GLN   A CD  1 
ATOM   460 O OE1 . GLN   A 1 59  ? -22.761 12.748 -3.895  1.00 87.82  ? 59  GLN   A OE1 1 
ATOM   461 N NE2 . GLN   A 1 59  ? -23.073 10.592 -3.332  1.00 86.29  ? 59  GLN   A NE2 1 
ATOM   462 N N   . ASP   A 1 60  ? -18.208 14.501 -5.876  1.00 62.15  ? 60  ASP   A N   1 
ATOM   463 C CA  . ASP   A 1 60  ? -18.059 15.553 -6.870  1.00 59.44  ? 60  ASP   A CA  1 
ATOM   464 C C   . ASP   A 1 60  ? -16.727 15.455 -7.633  1.00 58.78  ? 60  ASP   A C   1 
ATOM   465 O O   . ASP   A 1 60  ? -16.427 16.320 -8.454  1.00 61.61  ? 60  ASP   A O   1 
ATOM   466 C CB  . ASP   A 1 60  ? -18.200 16.930 -6.207  1.00 59.54  ? 60  ASP   A CB  1 
ATOM   467 C CG  . ASP   A 1 60  ? -19.532 17.101 -5.470  1.00 60.63  ? 60  ASP   A CG  1 
ATOM   468 O OD1 . ASP   A 1 60  ? -20.403 16.209 -5.562  1.00 60.46  ? 60  ASP   A OD1 1 
ATOM   469 O OD2 . ASP   A 1 60  ? -19.707 18.133 -4.787  1.00 60.69  ? 60  ASP   A OD2 1 
ATOM   470 N N   . GLY   A 1 61  ? -15.928 14.424 -7.362  1.00 53.92  ? 61  GLY   A N   1 
ATOM   471 C CA  . GLY   A 1 61  ? -14.718 14.165 -8.139  1.00 53.15  ? 61  GLY   A CA  1 
ATOM   472 C C   . GLY   A 1 61  ? -13.527 15.067 -7.849  1.00 53.32  ? 61  GLY   A C   1 
ATOM   473 O O   . GLY   A 1 61  ? -12.595 15.145 -8.659  1.00 49.33  ? 61  GLY   A O   1 
ATOM   474 N N   . ILE   A 1 62  ? -13.540 15.720 -6.685  1.00 53.62  ? 62  ILE   A N   1 
ATOM   475 C CA  . ILE   A 1 62  ? -12.465 16.638 -6.279  1.00 53.38  ? 62  ILE   A CA  1 
ATOM   476 C C   . ILE   A 1 62  ? -11.325 15.880 -5.590  1.00 51.33  ? 62  ILE   A C   1 
ATOM   477 O O   . ILE   A 1 62  ? -10.170 16.320 -5.609  1.00 46.75  ? 62  ILE   A O   1 
ATOM   478 C CB  . ILE   A 1 62  ? -12.978 17.729 -5.303  1.00 56.45  ? 62  ILE   A CB  1 
ATOM   479 C CG1 . ILE   A 1 62  ? -14.250 18.409 -5.828  1.00 58.17  ? 62  ILE   A CG1 1 
ATOM   480 C CG2 . ILE   A 1 62  ? -11.901 18.777 -5.038  1.00 56.77  ? 62  ILE   A CG2 1 
ATOM   481 C CD1 . ILE   A 1 62  ? -14.096 19.070 -7.181  1.00 59.18  ? 62  ILE   A CD1 1 
ATOM   482 N N   . ILE   A 1 63  ? -11.663 14.766 -4.946  1.00 50.86  ? 63  ILE   A N   1 
ATOM   483 C CA  . ILE   A 1 63  ? -10.665 13.907 -4.316  1.00 51.19  ? 63  ILE   A CA  1 
ATOM   484 C C   . ILE   A 1 63  ? -11.011 12.453 -4.573  1.00 50.50  ? 63  ILE   A C   1 
ATOM   485 O O   . ILE   A 1 63  ? -12.176 12.120 -4.796  1.00 48.73  ? 63  ILE   A O   1 
ATOM   486 C CB  . ILE   A 1 63  ? -10.555 14.146 -2.789  1.00 50.26  ? 63  ILE   A CB  1 
ATOM   487 C CG1 . ILE   A 1 63  ? -11.841 13.727 -2.070  1.00 50.95  ? 63  ILE   A CG1 1 
ATOM   488 C CG2 . ILE   A 1 63  ? -10.221 15.601 -2.500  1.00 48.77  ? 63  ILE   A CG2 1 
ATOM   489 C CD1 . ILE   A 1 63  ? -11.740 13.799 -0.563  1.00 52.27  ? 63  ILE   A CD1 1 
ATOM   490 N N   . SER   A 1 64  ? -9.984  11.606 -4.546  1.00 51.85  ? 64  SER   A N   1 
ATOM   491 C CA  . SER   A 1 64  ? -10.138 10.159 -4.706  1.00 52.78  ? 64  SER   A CA  1 
ATOM   492 C C   . SER   A 1 64  ? -9.566  9.471  -3.487  1.00 52.30  ? 64  SER   A C   1 
ATOM   493 O O   . SER   A 1 64  ? -8.671  10.018 -2.826  1.00 50.97  ? 64  SER   A O   1 
ATOM   494 C CB  . SER   A 1 64  ? -9.376  9.668  -5.932  1.00 54.06  ? 64  SER   A CB  1 
ATOM   495 O OG  . SER   A 1 64  ? -7.976  9.870  -5.759  1.00 56.48  ? 64  SER   A OG  1 
ATOM   496 N N   . SER   A 1 65  ? -10.072 8.269  -3.209  1.00 51.48  ? 65  SER   A N   1 
ATOM   497 C CA  . SER   A 1 65  ? -9.573  7.446  -2.112  1.00 50.12  ? 65  SER   A CA  1 
ATOM   498 C C   . SER   A 1 65  ? -8.958  6.167  -2.652  1.00 51.53  ? 65  SER   A C   1 
ATOM   499 O O   . SER   A 1 65  ? -9.406  5.632  -3.669  1.00 50.65  ? 65  SER   A O   1 
ATOM   500 C CB  . SER   A 1 65  ? -10.696 7.087  -1.132  1.00 49.44  ? 65  SER   A CB  1 
ATOM   501 O OG  . SER   A 1 65  ? -11.452 5.971  -1.579  1.00 46.81  ? 65  SER   A OG  1 
ATOM   502 N N   . TYR   A 1 66  ? -7.941  5.676  -1.952  1.00 50.25  ? 66  TYR   A N   1 
ATOM   503 C CA  . TYR   A 1 66  ? -7.328  4.402  -2.277  1.00 47.24  ? 66  TYR   A CA  1 
ATOM   504 C C   . TYR   A 1 66  ? -6.778  3.702  -1.024  1.00 47.89  ? 66  TYR   A C   1 
ATOM   505 O O   . TYR   A 1 66  ? -6.475  4.361  -0.022  1.00 46.59  ? 66  TYR   A O   1 
ATOM   506 C CB  . TYR   A 1 66  ? -6.234  4.621  -3.314  1.00 45.43  ? 66  TYR   A CB  1 
ATOM   507 C CG  . TYR   A 1 66  ? -5.033  5.400  -2.834  1.00 43.45  ? 66  TYR   A CG  1 
ATOM   508 C CD1 . TYR   A 1 66  ? -4.045  4.788  -2.077  1.00 43.08  ? 66  TYR   A CD1 1 
ATOM   509 C CD2 . TYR   A 1 66  ? -4.859  6.734  -3.177  1.00 43.22  ? 66  TYR   A CD2 1 
ATOM   510 C CE1 . TYR   A 1 66  ? -2.925  5.487  -1.657  1.00 43.15  ? 66  TYR   A CE1 1 
ATOM   511 C CE2 . TYR   A 1 66  ? -3.744  7.439  -2.759  1.00 42.36  ? 66  TYR   A CE2 1 
ATOM   512 C CZ  . TYR   A 1 66  ? -2.780  6.808  -1.999  1.00 41.74  ? 66  TYR   A CZ  1 
ATOM   513 O OH  . TYR   A 1 66  ? -1.674  7.483  -1.552  1.00 41.59  ? 66  TYR   A OH  1 
ATOM   514 N N   . TRP   A 1 67  ? -6.653  2.374  -1.088  1.00 47.71  ? 67  TRP   A N   1 
ATOM   515 C CA  . TRP   A 1 67  ? -6.105  1.590  0.029   1.00 47.81  ? 67  TRP   A CA  1 
ATOM   516 C C   . TRP   A 1 67  ? -4.587  1.651  0.091   1.00 47.09  ? 67  TRP   A C   1 
ATOM   517 O O   . TRP   A 1 67  ? -3.911  1.520  -0.921  1.00 49.37  ? 67  TRP   A O   1 
ATOM   518 C CB  . TRP   A 1 67  ? -6.550  0.138  -0.063  1.00 47.29  ? 67  TRP   A CB  1 
ATOM   519 C CG  . TRP   A 1 67  ? -8.010  -0.025 0.131   1.00 50.75  ? 67  TRP   A CG  1 
ATOM   520 C CD1 . TRP   A 1 67  ? -8.917  -0.449 -0.793  1.00 52.18  ? 67  TRP   A CD1 1 
ATOM   521 C CD2 . TRP   A 1 67  ? -8.749  0.255  1.324   1.00 51.85  ? 67  TRP   A CD2 1 
ATOM   522 N NE1 . TRP   A 1 67  ? -10.179 -0.468 -0.244  1.00 53.34  ? 67  TRP   A NE1 1 
ATOM   523 C CE2 . TRP   A 1 67  ? -10.104 -0.035 1.054   1.00 52.58  ? 67  TRP   A CE2 1 
ATOM   524 C CE3 . TRP   A 1 67  ? -8.400  0.728  2.594   1.00 51.72  ? 67  TRP   A CE3 1 
ATOM   525 C CZ2 . TRP   A 1 67  ? -11.109 0.129  2.007   1.00 53.00  ? 67  TRP   A CZ2 1 
ATOM   526 C CZ3 . TRP   A 1 67  ? -9.399  0.887  3.541   1.00 52.98  ? 67  TRP   A CZ3 1 
ATOM   527 C CH2 . TRP   A 1 67  ? -10.738 0.590  3.242   1.00 53.41  ? 67  TRP   A CH2 1 
ATOM   528 N N   . GLY   A 1 68  ? -4.048  1.846  1.284   1.00 46.89  ? 68  GLY   A N   1 
ATOM   529 C CA  . GLY   A 1 68  ? -2.607  1.951  1.444   1.00 49.65  ? 68  GLY   A CA  1 
ATOM   530 C C   . GLY   A 1 68  ? -1.924  0.607  1.621   1.00 50.57  ? 68  GLY   A C   1 
ATOM   531 O O   . GLY   A 1 68  ? -2.562  -0.445 1.659   1.00 48.00  ? 68  GLY   A O   1 
ATOM   532 N N   . ASP   A 1 69  ? -0.606  0.664  1.725   1.00 55.99  ? 69  ASP   A N   1 
ATOM   533 C CA  . ASP   A 1 69  ? 0.211   -0.485 2.105   1.00 61.85  ? 69  ASP   A CA  1 
ATOM   534 C C   . ASP   A 1 69  ? -0.331  -1.169 3.373   1.00 62.77  ? 69  ASP   A C   1 
ATOM   535 O O   . ASP   A 1 69  ? -0.625  -0.506 4.363   1.00 62.70  ? 69  ASP   A O   1 
ATOM   536 C CB  . ASP   A 1 69  ? 1.648   -0.012 2.344   1.00 63.79  ? 69  ASP   A CB  1 
ATOM   537 C CG  . ASP   A 1 69  ? 2.631   -1.138 2.348   1.00 65.09  ? 69  ASP   A CG  1 
ATOM   538 O OD1 . ASP   A 1 69  ? 2.549   -1.990 3.255   1.00 68.88  ? 69  ASP   A OD1 1 
ATOM   539 O OD2 . ASP   A 1 69  ? 3.485   -1.163 1.441   1.00 67.08  ? 69  ASP   A OD2 1 
ATOM   540 N N   . GLU   A 1 70  ? -0.453  -2.492 3.340   1.00 64.97  ? 70  GLU   A N   1 
ATOM   541 C CA  . GLU   A 1 70  ? -1.024  -3.239 4.458   1.00 66.01  ? 70  GLU   A CA  1 
ATOM   542 C C   . GLU   A 1 70  ? 0.015   -4.127 5.136   1.00 70.28  ? 70  GLU   A C   1 
ATOM   543 O O   . GLU   A 1 70  ? -0.310  -5.221 5.601   1.00 73.28  ? 70  GLU   A O   1 
ATOM   544 C CB  . GLU   A 1 70  ? -2.226  -4.063 3.983   1.00 64.90  ? 70  GLU   A CB  1 
ATOM   545 C CG  . GLU   A 1 70  ? -3.337  -3.197 3.397   1.00 67.23  ? 70  GLU   A CG  1 
ATOM   546 C CD  . GLU   A 1 70  ? -4.633  -3.949 3.126   1.00 67.63  ? 70  GLU   A CD  1 
ATOM   547 O OE1 . GLU   A 1 70  ? -4.752  -5.126 3.546   1.00 66.19  ? 70  GLU   A OE1 1 
ATOM   548 O OE2 . GLU   A 1 70  ? -5.535  -3.354 2.484   1.00 66.24  ? 70  GLU   A OE2 1 
ATOM   549 N N   . SER   A 1 71  ? 1.255   -3.638 5.222   1.00 72.58  ? 71  SER   A N   1 
ATOM   550 C CA  . SER   A 1 71  ? 2.333   -4.347 5.923   1.00 77.18  ? 71  SER   A CA  1 
ATOM   551 C C   . SER   A 1 71  ? 2.291   -4.138 7.450   1.00 88.67  ? 71  SER   A C   1 
ATOM   552 O O   . SER   A 1 71  ? 3.207   -4.550 8.166   1.00 93.11  ? 71  SER   A O   1 
ATOM   553 C CB  . SER   A 1 71  ? 3.693   -3.917 5.375   1.00 72.18  ? 71  SER   A CB  1 
ATOM   554 O OG  . SER   A 1 71  ? 3.873   -2.524 5.521   1.00 69.66  ? 71  SER   A OG  1 
ATOM   555 N N   . GLN   A 1 72  ? 1.235   -3.485 7.936   1.00 98.19  ? 72  GLN   A N   1 
ATOM   556 C CA  . GLN   A 1 72  ? 0.938   -3.406 9.371   1.00 100.02 ? 72  GLN   A CA  1 
ATOM   557 C C   . GLN   A 1 72  ? -0.062  -4.484 9.815   1.00 101.17 ? 72  GLN   A C   1 
ATOM   558 O O   . GLN   A 1 72  ? -0.257  -4.700 11.015  1.00 102.23 ? 72  GLN   A O   1 
ATOM   559 C CB  . GLN   A 1 72  ? 0.383   -2.021 9.734   1.00 101.77 ? 72  GLN   A CB  1 
ATOM   560 C CG  . GLN   A 1 72  ? -0.881  -1.579 8.991   1.00 100.52 ? 72  GLN   A CG  1 
ATOM   561 C CD  . GLN   A 1 72  ? -0.607  -0.684 7.790   1.00 98.67  ? 72  GLN   A CD  1 
ATOM   562 O OE1 . GLN   A 1 72  ? 0.522   -0.603 7.297   1.00 95.83  ? 72  GLN   A OE1 1 
ATOM   563 N NE2 . GLN   A 1 72  ? -1.647  -0.007 7.312   1.00 96.22  ? 72  GLN   A NE2 1 
ATOM   564 N N   . GLY   A 1 73  ? -0.687  -5.151 8.846   1.00 99.95  ? 73  GLY   A N   1 
ATOM   565 C CA  . GLY   A 1 73  ? -1.782  -6.071 9.118   1.00 98.37  ? 73  GLY   A CA  1 
ATOM   566 C C   . GLY   A 1 73  ? -3.061  -5.299 9.380   1.00 99.53  ? 73  GLY   A C   1 
ATOM   567 O O   . GLY   A 1 73  ? -3.777  -5.584 10.341  1.00 106.05 ? 73  GLY   A O   1 
ATOM   568 N N   . GLY   A 1 74  ? -3.345  -4.313 8.529   1.00 95.32  ? 74  GLY   A N   1 
ATOM   569 C CA  . GLY   A 1 74  ? -4.554  -3.509 8.672   1.00 89.58  ? 74  GLY   A CA  1 
ATOM   570 C C   . GLY   A 1 74  ? -4.811  -2.521 7.546   1.00 86.08  ? 74  GLY   A C   1 
ATOM   571 O O   . GLY   A 1 74  ? -3.885  -2.035 6.891   1.00 85.93  ? 74  GLY   A O   1 
ATOM   572 N N   . ARG   A 1 75  ? -6.090  -2.209 7.354   1.00 81.96  ? 75  ARG   A N   1 
ATOM   573 C CA  . ARG   A 1 75  ? -6.553  -1.339 6.276   1.00 77.05  ? 75  ARG   A CA  1 
ATOM   574 C C   . ARG   A 1 75  ? -6.285  0.117  6.660   1.00 69.03  ? 75  ARG   A C   1 
ATOM   575 O O   . ARG   A 1 75  ? -6.337  0.465  7.837   1.00 70.54  ? 75  ARG   A O   1 
ATOM   576 C CB  . ARG   A 1 75  ? -8.063  -1.543 6.031   1.00 80.36  ? 75  ARG   A CB  1 
ATOM   577 C CG  . ARG   A 1 75  ? -8.522  -2.995 5.857   1.00 81.96  ? 75  ARG   A CG  1 
ATOM   578 C CD  . ARG   A 1 75  ? -8.580  -3.424 4.397   1.00 83.59  ? 75  ARG   A CD  1 
ATOM   579 N NE  . ARG   A 1 75  ? -9.900  -3.221 3.799   1.00 86.33  ? 75  ARG   A NE  1 
ATOM   580 C CZ  . ARG   A 1 75  ? -10.197 -3.452 2.519   1.00 90.47  ? 75  ARG   A CZ  1 
ATOM   581 N NH1 . ARG   A 1 75  ? -9.269  -3.888 1.669   1.00 93.14  ? 75  ARG   A NH1 1 
ATOM   582 N NH2 . ARG   A 1 75  ? -11.432 -3.238 2.077   1.00 91.38  ? 75  ARG   A NH2 1 
ATOM   583 N N   . ARG   A 1 76  ? -6.000  0.958  5.670   1.00 61.23  ? 76  ARG   A N   1 
ATOM   584 C CA  . ARG   A 1 76  ? -5.778  2.386  5.894   1.00 56.70  ? 76  ARG   A CA  1 
ATOM   585 C C   . ARG   A 1 76  ? -6.100  3.158  4.634   1.00 54.06  ? 76  ARG   A C   1 
ATOM   586 O O   . ARG   A 1 76  ? -5.422  3.001  3.625   1.00 54.66  ? 76  ARG   A O   1 
ATOM   587 C CB  . ARG   A 1 76  ? -4.333  2.658  6.292   1.00 56.57  ? 76  ARG   A CB  1 
ATOM   588 C CG  . ARG   A 1 76  ? -3.971  4.136  6.364   1.00 56.59  ? 76  ARG   A CG  1 
ATOM   589 C CD  . ARG   A 1 76  ? -2.749  4.359  7.232   1.00 57.99  ? 76  ARG   A CD  1 
ATOM   590 N NE  . ARG   A 1 76  ? -3.002  3.905  8.598   1.00 63.01  ? 76  ARG   A NE  1 
ATOM   591 C CZ  . ARG   A 1 76  ? -2.062  3.653  9.510   1.00 68.73  ? 76  ARG   A CZ  1 
ATOM   592 N NH1 . ARG   A 1 76  ? -0.770  3.804  9.225   1.00 73.65  ? 76  ARG   A NH1 1 
ATOM   593 N NH2 . ARG   A 1 76  ? -2.417  3.236  10.720  1.00 68.47  ? 76  ARG   A NH2 1 
ATOM   594 N N   . LYS   A 1 77  ? -7.122  4.004  4.702   1.00 51.72  ? 77  LYS   A N   1 
ATOM   595 C CA  . LYS   A 1 77  ? -7.626  4.680  3.520   1.00 50.10  ? 77  LYS   A CA  1 
ATOM   596 C C   . LYS   A 1 77  ? -6.884  5.985  3.292   1.00 49.41  ? 77  LYS   A C   1 
ATOM   597 O O   . LYS   A 1 77  ? -6.910  6.874  4.137   1.00 51.97  ? 77  LYS   A O   1 
ATOM   598 C CB  . LYS   A 1 77  ? -9.122  4.935  3.660   1.00 50.04  ? 77  LYS   A CB  1 
ATOM   599 C CG  . LYS   A 1 77  ? -9.820  5.230  2.344   1.00 51.97  ? 77  LYS   A CG  1 
ATOM   600 C CD  . LYS   A 1 77  ? -11.321 5.331  2.554   1.00 54.02  ? 77  LYS   A CD  1 
ATOM   601 C CE  . LYS   A 1 77  ? -12.117 4.976  1.311   1.00 56.33  ? 77  LYS   A CE  1 
ATOM   602 N NZ  . LYS   A 1 77  ? -13.370 4.259  1.684   1.00 58.23  ? 77  LYS   A NZ  1 
ATOM   603 N N   . TYR   A 1 78  ? -6.214  6.097  2.150   1.00 48.55  ? 78  TYR   A N   1 
ATOM   604 C CA  . TYR   A 1 78  ? -5.577  7.354  1.774   1.00 46.60  ? 78  TYR   A CA  1 
ATOM   605 C C   . TYR   A 1 78  ? -6.492  8.174  0.882   1.00 44.65  ? 78  TYR   A C   1 
ATOM   606 O O   . TYR   A 1 78  ? -7.421  7.639  0.267   1.00 42.27  ? 78  TYR   A O   1 
ATOM   607 C CB  . TYR   A 1 78  ? -4.219  7.117  1.117   1.00 45.27  ? 78  TYR   A CB  1 
ATOM   608 C CG  . TYR   A 1 78  ? -3.137  6.978  2.144   1.00 45.76  ? 78  TYR   A CG  1 
ATOM   609 C CD1 . TYR   A 1 78  ? -2.857  5.737  2.725   1.00 48.26  ? 78  TYR   A CD1 1 
ATOM   610 C CD2 . TYR   A 1 78  ? -2.425  8.086  2.581   1.00 44.22  ? 78  TYR   A CD2 1 
ATOM   611 C CE1 . TYR   A 1 78  ? -1.869  5.602  3.693   1.00 47.17  ? 78  TYR   A CE1 1 
ATOM   612 C CE2 . TYR   A 1 78  ? -1.439  7.966  3.549   1.00 46.27  ? 78  TYR   A CE2 1 
ATOM   613 C CZ  . TYR   A 1 78  ? -1.160  6.721  4.103   1.00 47.16  ? 78  TYR   A CZ  1 
ATOM   614 O OH  . TYR   A 1 78  ? -0.179  6.594  5.071   1.00 47.26  ? 78  TYR   A OH  1 
ATOM   615 N N   . TYR   A 1 79  ? -6.234  9.482  0.854   1.00 43.02  ? 79  TYR   A N   1 
ATOM   616 C CA  . TYR   A 1 79  ? -7.020  10.412 0.063   1.00 42.95  ? 79  TYR   A CA  1 
ATOM   617 C C   . TYR   A 1 79  ? -6.091  11.250 -0.773  1.00 44.27  ? 79  TYR   A C   1 
ATOM   618 O O   . TYR   A 1 79  ? -5.056  11.711 -0.293  1.00 42.28  ? 79  TYR   A O   1 
ATOM   619 C CB  . TYR   A 1 79  ? -7.890  11.308 0.947   1.00 42.49  ? 79  TYR   A CB  1 
ATOM   620 C CG  . TYR   A 1 79  ? -9.162  10.636 1.421   1.00 40.82  ? 79  TYR   A CG  1 
ATOM   621 C CD1 . TYR   A 1 79  ? -10.285 10.577 0.612   1.00 38.44  ? 79  TYR   A CD1 1 
ATOM   622 C CD2 . TYR   A 1 79  ? -9.232  10.059 2.687   1.00 41.46  ? 79  TYR   A CD2 1 
ATOM   623 C CE1 . TYR   A 1 79  ? -11.444 9.966  1.050   1.00 39.41  ? 79  TYR   A CE1 1 
ATOM   624 C CE2 . TYR   A 1 79  ? -10.386 9.443  3.131   1.00 41.03  ? 79  TYR   A CE2 1 
ATOM   625 C CZ  . TYR   A 1 79  ? -11.486 9.400  2.311   1.00 40.22  ? 79  TYR   A CZ  1 
ATOM   626 O OH  . TYR   A 1 79  ? -12.621 8.789  2.774   1.00 41.45  ? 79  TYR   A OH  1 
ATOM   627 N N   . ARG   A 1 80  ? -6.492  11.441 -2.025  1.00 47.08  ? 80  ARG   A N   1 
ATOM   628 C CA  . ARG   A 1 80  ? -5.679  12.088 -3.029  1.00 51.69  ? 80  ARG   A CA  1 
ATOM   629 C C   . ARG   A 1 80  ? -6.508  13.176 -3.682  1.00 53.76  ? 80  ARG   A C   1 
ATOM   630 O O   . ARG   A 1 80  ? -7.721  13.028 -3.862  1.00 53.11  ? 80  ARG   A O   1 
ATOM   631 C CB  . ARG   A 1 80  ? -5.271  11.057 -4.076  1.00 54.89  ? 80  ARG   A CB  1 
ATOM   632 C CG  . ARG   A 1 80  ? -4.273  11.536 -5.120  1.00 57.95  ? 80  ARG   A CG  1 
ATOM   633 C CD  . ARG   A 1 80  ? -4.037  10.450 -6.160  1.00 60.60  ? 80  ARG   A CD  1 
ATOM   634 N NE  . ARG   A 1 80  ? -5.298  10.040 -6.782  1.00 61.51  ? 80  ARG   A NE  1 
ATOM   635 C CZ  . ARG   A 1 80  ? -5.865  10.630 -7.835  1.00 61.22  ? 80  ARG   A CZ  1 
ATOM   636 N NH1 . ARG   A 1 80  ? -5.299  11.675 -8.433  1.00 60.92  ? 80  ARG   A NH1 1 
ATOM   637 N NH2 . ARG   A 1 80  ? -7.017  10.166 -8.294  1.00 60.86  ? 80  ARG   A NH2 1 
ATOM   638 N N   . LEU   A 1 81  ? -5.841  14.265 -4.040  1.00 53.98  ? 81  LEU   A N   1 
ATOM   639 C CA  . LEU   A 1 81  ? -6.476  15.380 -4.717  1.00 56.66  ? 81  LEU   A CA  1 
ATOM   640 C C   . LEU   A 1 81  ? -6.493  15.095 -6.226  1.00 56.09  ? 81  LEU   A C   1 
ATOM   641 O O   . LEU   A 1 81  ? -5.433  14.977 -6.835  1.00 57.88  ? 81  LEU   A O   1 
ATOM   642 C CB  . LEU   A 1 81  ? -5.681  16.646 -4.388  1.00 58.60  ? 81  LEU   A CB  1 
ATOM   643 C CG  . LEU   A 1 81  ? -6.210  18.035 -4.742  1.00 60.25  ? 81  LEU   A CG  1 
ATOM   644 C CD1 . LEU   A 1 81  ? -7.642  18.231 -4.267  1.00 61.07  ? 81  LEU   A CD1 1 
ATOM   645 C CD2 . LEU   A 1 81  ? -5.285  19.089 -4.143  1.00 59.96  ? 81  LEU   A CD2 1 
ATOM   646 N N   . THR   A 1 82  ? -7.681  14.973 -6.824  1.00 55.41  ? 82  THR   A N   1 
ATOM   647 C CA  . THR   A 1 82  ? -7.794  14.593 -8.245  1.00 58.79  ? 82  THR   A CA  1 
ATOM   648 C C   . THR   A 1 82  ? -7.349  15.710 -9.203  1.00 62.69  ? 82  THR   A C   1 
ATOM   649 O O   . THR   A 1 82  ? -6.841  16.752 -8.777  1.00 62.80  ? 82  THR   A O   1 
ATOM   650 C CB  . THR   A 1 82  ? -9.224  14.126 -8.644  1.00 57.98  ? 82  THR   A CB  1 
ATOM   651 O OG1 . THR   A 1 82  ? -10.125 15.239 -8.674  1.00 57.12  ? 82  THR   A OG1 1 
ATOM   652 C CG2 . THR   A 1 82  ? -9.749  13.072 -7.696  1.00 58.41  ? 82  THR   A CG2 1 
ATOM   653 N N   . GLU   A 1 83  ? -7.521  15.460 -10.501 1.00 67.45  ? 83  GLU   A N   1 
ATOM   654 C CA  . GLU   A 1 83  ? -7.164  16.414 -11.541 1.00 69.15  ? 83  GLU   A CA  1 
ATOM   655 C C   . GLU   A 1 83  ? -8.128  17.588 -11.504 1.00 67.00  ? 83  GLU   A C   1 
ATOM   656 O O   . GLU   A 1 83  ? -7.710  18.746 -11.427 1.00 62.77  ? 83  GLU   A O   1 
ATOM   657 C CB  . GLU   A 1 83  ? -7.203  15.724 -12.914 1.00 73.98  ? 83  GLU   A CB  1 
ATOM   658 C CG  . GLU   A 1 83  ? -6.720  16.563 -14.090 1.00 77.48  ? 83  GLU   A CG  1 
ATOM   659 C CD  . GLU   A 1 83  ? -5.248  16.940 -13.996 1.00 82.62  ? 83  GLU   A CD  1 
ATOM   660 O OE1 . GLU   A 1 83  ? -4.576  16.553 -13.012 1.00 84.04  ? 83  GLU   A OE1 1 
ATOM   661 O OE2 . GLU   A 1 83  ? -4.755  17.630 -14.917 1.00 85.55  ? 83  GLU   A OE2 1 
ATOM   662 N N   . ILE   A 1 84  ? -9.419  17.273 -11.543 1.00 66.77  ? 84  ILE   A N   1 
ATOM   663 C CA  . ILE   A 1 84  ? -10.479 18.271 -11.384 1.00 66.97  ? 84  ILE   A CA  1 
ATOM   664 C C   . ILE   A 1 84  ? -10.252 19.132 -10.139 1.00 67.27  ? 84  ILE   A C   1 
ATOM   665 O O   . ILE   A 1 84  ? -10.407 20.352 -10.188 1.00 70.93  ? 84  ILE   A O   1 
ATOM   666 C CB  . ILE   A 1 84  ? -11.865 17.596 -11.294 1.00 67.95  ? 84  ILE   A CB  1 
ATOM   667 C CG1 . ILE   A 1 84  ? -12.268 17.029 -12.659 1.00 66.44  ? 84  ILE   A CG1 1 
ATOM   668 C CG2 . ILE   A 1 84  ? -12.925 18.579 -10.803 1.00 69.64  ? 84  ILE   A CG2 1 
ATOM   669 C CD1 . ILE   A 1 84  ? -13.363 15.990 -12.585 1.00 67.04  ? 84  ILE   A CD1 1 
ATOM   670 N N   . GLY   A 1 85  ? -9.883  18.486 -9.033  1.00 66.19  ? 85  GLY   A N   1 
ATOM   671 C CA  . GLY   A 1 85  ? -9.642  19.173 -7.771  1.00 63.85  ? 85  GLY   A CA  1 
ATOM   672 C C   . GLY   A 1 85  ? -8.467  20.127 -7.786  1.00 62.91  ? 85  GLY   A C   1 
ATOM   673 O O   . GLY   A 1 85  ? -8.508  21.173 -7.135  1.00 62.56  ? 85  GLY   A O   1 
ATOM   674 N N   . HIS   A 1 86  ? -7.409  19.762 -8.504  1.00 63.70  ? 86  HIS   A N   1 
ATOM   675 C CA  . HIS   A 1 86  ? -6.269  20.664 -8.705  1.00 64.27  ? 86  HIS   A CA  1 
ATOM   676 C C   . HIS   A 1 86  ? -6.702  21.872 -9.533  1.00 63.96  ? 86  HIS   A C   1 
ATOM   677 O O   . HIS   A 1 86  ? -6.321  23.011 -9.247  1.00 59.43  ? 86  HIS   A O   1 
ATOM   678 C CB  . HIS   A 1 86  ? -5.111  19.944 -9.412  1.00 63.69  ? 86  HIS   A CB  1 
ATOM   679 C CG  . HIS   A 1 86  ? -4.211  19.185 -8.486  1.00 63.04  ? 86  HIS   A CG  1 
ATOM   680 N ND1 . HIS   A 1 86  ? -4.392  17.848 -8.195  1.00 60.66  ? 86  HIS   A ND1 1 
ATOM   681 C CD2 . HIS   A 1 86  ? -3.116  19.577 -7.793  1.00 60.64  ? 86  HIS   A CD2 1 
ATOM   682 C CE1 . HIS   A 1 86  ? -3.449  17.454 -7.356  1.00 60.21  ? 86  HIS   A CE1 1 
ATOM   683 N NE2 . HIS   A 1 86  ? -2.664  18.484 -7.094  1.00 58.26  ? 86  HIS   A NE2 1 
ATOM   684 N N   . GLU   A 1 87  ? -7.503  21.609 -10.559 1.00 63.89  ? 87  GLU   A N   1 
ATOM   685 C CA  . GLU   A 1 87  ? -7.963  22.654 -11.451 1.00 68.65  ? 87  GLU   A CA  1 
ATOM   686 C C   . GLU   A 1 87  ? -8.904  23.591 -10.691 1.00 70.34  ? 87  GLU   A C   1 
ATOM   687 O O   . GLU   A 1 87  ? -8.673  24.801 -10.650 1.00 69.45  ? 87  GLU   A O   1 
ATOM   688 C CB  . GLU   A 1 87  ? -8.630  22.036 -12.694 1.00 70.81  ? 87  GLU   A CB  1 
ATOM   689 C CG  . GLU   A 1 87  ? -9.151  23.022 -13.737 1.00 72.46  ? 87  GLU   A CG  1 
ATOM   690 C CD  . GLU   A 1 87  ? -8.112  24.026 -14.209 1.00 73.40  ? 87  GLU   A CD  1 
ATOM   691 O OE1 . GLU   A 1 87  ? -8.512  25.124 -14.652 1.00 75.20  ? 87  GLU   A OE1 1 
ATOM   692 O OE2 . GLU   A 1 87  ? -6.900  23.733 -14.140 1.00 74.74  ? 87  GLU   A OE2 1 
ATOM   693 N N   . ASN   A 1 88  ? -9.932  23.028 -10.057 1.00 70.99  ? 88  ASN   A N   1 
ATOM   694 C CA  . ASN   A 1 88  ? -10.847 23.817 -9.225  1.00 70.89  ? 88  ASN   A CA  1 
ATOM   695 C C   . ASN   A 1 88  ? -10.132 24.644 -8.163  1.00 69.13  ? 88  ASN   A C   1 
ATOM   696 O O   . ASN   A 1 88  ? -10.554 25.756 -7.864  1.00 72.31  ? 88  ASN   A O   1 
ATOM   697 C CB  . ASN   A 1 88  ? -11.922 22.932 -8.573  1.00 72.77  ? 88  ASN   A CB  1 
ATOM   698 C CG  . ASN   A 1 88  ? -13.191 22.835 -9.410  1.00 76.53  ? 88  ASN   A CG  1 
ATOM   699 O OD1 . ASN   A 1 88  ? -13.359 23.557 -10.394 1.00 81.53  ? 88  ASN   A OD1 1 
ATOM   700 N ND2 . ASN   A 1 88  ? -14.103 21.955 -9.009  1.00 76.17  ? 88  ASN   A ND2 1 
ATOM   701 N N   . MET   A 1 89  ? -9.050  24.115 -7.606  1.00 68.79  ? 89  MET   A N   1 
ATOM   702 C CA  . MET   A 1 89  ? -8.254  24.880 -6.648  1.00 70.86  ? 89  MET   A CA  1 
ATOM   703 C C   . MET   A 1 89  ? -7.529  26.066 -7.297  1.00 70.81  ? 89  MET   A C   1 
ATOM   704 O O   . MET   A 1 89  ? -7.324  27.098 -6.658  1.00 69.94  ? 89  MET   A O   1 
ATOM   705 C CB  . MET   A 1 89  ? -7.251  23.985 -5.895  1.00 72.11  ? 89  MET   A CB  1 
ATOM   706 C CG  . MET   A 1 89  ? -7.835  23.293 -4.666  1.00 72.52  ? 89  MET   A CG  1 
ATOM   707 S SD  . MET   A 1 89  ? -6.615  22.520 -3.576  1.00 71.78  ? 89  MET   A SD  1 
ATOM   708 C CE  . MET   A 1 89  ? -5.693  23.940 -2.986  1.00 70.44  ? 89  MET   A CE  1 
ATOM   709 N N   . ARG   A 1 90  ? -7.142  25.916 -8.561  1.00 71.83  ? 90  ARG   A N   1 
ATOM   710 C CA  . ARG   A 1 90  ? -6.449  26.979 -9.295  1.00 71.23  ? 90  ARG   A CA  1 
ATOM   711 C C   . ARG   A 1 90  ? -7.413  28.095 -9.708  1.00 68.62  ? 90  ARG   A C   1 
ATOM   712 O O   . ARG   A 1 90  ? -7.096  29.287 -9.587  1.00 62.81  ? 90  ARG   A O   1 
ATOM   713 C CB  . ARG   A 1 90  ? -5.776  26.395 -10.534 1.00 72.02  ? 90  ARG   A CB  1 
ATOM   714 C CG  . ARG   A 1 90  ? -4.718  27.290 -11.157 1.00 73.91  ? 90  ARG   A CG  1 
ATOM   715 C CD  . ARG   A 1 90  ? -4.273  26.744 -12.505 1.00 76.17  ? 90  ARG   A CD  1 
ATOM   716 N NE  . ARG   A 1 90  ? -5.398  26.606 -13.432 1.00 76.90  ? 90  ARG   A NE  1 
ATOM   717 C CZ  . ARG   A 1 90  ? -5.946  27.604 -14.126 1.00 76.79  ? 90  ARG   A CZ  1 
ATOM   718 N NH1 . ARG   A 1 90  ? -6.969  27.352 -14.932 1.00 77.65  ? 90  ARG   A NH1 1 
ATOM   719 N NH2 . ARG   A 1 90  ? -5.486  28.851 -14.025 1.00 74.65  ? 90  ARG   A NH2 1 
ATOM   720 N N   . LEU   A 1 91  ? -8.583  27.689 -10.200 1.00 66.38  ? 91  LEU   A N   1 
ATOM   721 C CA  . LEU   A 1 91  ? -9.643  28.613 -10.603 1.00 67.40  ? 91  LEU   A CA  1 
ATOM   722 C C   . LEU   A 1 91  ? -10.115 29.453 -9.421  1.00 71.10  ? 91  LEU   A C   1 
ATOM   723 O O   . LEU   A 1 91  ? -10.395 30.644 -9.566  1.00 73.36  ? 91  LEU   A O   1 
ATOM   724 C CB  . LEU   A 1 91  ? -10.842 27.845 -11.170 1.00 67.12  ? 91  LEU   A CB  1 
ATOM   725 C CG  . LEU   A 1 91  ? -10.640 26.974 -12.413 1.00 66.72  ? 91  LEU   A CG  1 
ATOM   726 C CD1 . LEU   A 1 91  ? -11.940 26.269 -12.772 1.00 65.25  ? 91  LEU   A CD1 1 
ATOM   727 C CD2 . LEU   A 1 91  ? -10.121 27.800 -13.581 1.00 66.28  ? 91  LEU   A CD2 1 
ATOM   728 N N   . ASP   A 1 92  ? -10.211 28.819 -8.257  1.00 72.14  ? 92  ASP   A N   1 
ATOM   729 C CA  . ASP   A 1 92  ? -10.567 29.513 -7.031  1.00 72.07  ? 92  ASP   A CA  1 
ATOM   730 C C   . ASP   A 1 92  ? -9.656  30.713 -6.837  1.00 71.74  ? 92  ASP   A C   1 
ATOM   731 O O   . ASP   A 1 92  ? -10.124 31.839 -6.726  1.00 75.59  ? 92  ASP   A O   1 
ATOM   732 C CB  . ASP   A 1 92  ? -10.433 28.575 -5.833  1.00 74.42  ? 92  ASP   A CB  1 
ATOM   733 C CG  . ASP   A 1 92  ? -11.180 29.073 -4.610  1.00 75.34  ? 92  ASP   A CG  1 
ATOM   734 O OD1 . ASP   A 1 92  ? -12.412 28.858 -4.559  1.00 76.80  ? 92  ASP   A OD1 1 
ATOM   735 O OD2 . ASP   A 1 92  ? -10.535 29.658 -3.703  1.00 71.77  ? 92  ASP   A OD2 1 
ATOM   736 N N   . ILE   A 1 93  ? -8.352  30.465 -6.826  1.00 73.96  ? 93  ILE   A N   1 
ATOM   737 C CA  . ILE   A 1 93  ? -7.371  31.518 -6.569  1.00 76.05  ? 93  ILE   A CA  1 
ATOM   738 C C   . ILE   A 1 93  ? -7.419  32.566 -7.682  1.00 74.86  ? 93  ILE   A C   1 
ATOM   739 O O   . ILE   A 1 93  ? -7.229  33.757 -7.430  1.00 72.96  ? 93  ILE   A O   1 
ATOM   740 C CB  . ILE   A 1 93  ? -5.944  30.939 -6.412  1.00 77.86  ? 93  ILE   A CB  1 
ATOM   741 C CG1 . ILE   A 1 93  ? -5.898  29.995 -5.197  1.00 79.49  ? 93  ILE   A CG1 1 
ATOM   742 C CG2 . ILE   A 1 93  ? -4.917  32.060 -6.259  1.00 76.67  ? 93  ILE   A CG2 1 
ATOM   743 C CD1 . ILE   A 1 93  ? -4.537  29.402 -4.894  1.00 80.03  ? 93  ILE   A CD1 1 
ATOM   744 N N   . GLU   A 1 94  ? -7.685  32.106 -8.902  1.00 74.89  ? 94  GLU   A N   1 
ATOM   745 C CA  . GLU   A 1 94  ? -7.837  32.983 -10.061 1.00 74.88  ? 94  GLU   A CA  1 
ATOM   746 C C   . GLU   A 1 94  ? -9.038  33.909 -9.876  1.00 74.23  ? 94  GLU   A C   1 
ATOM   747 O O   . GLU   A 1 94  ? -8.897  35.131 -9.928  1.00 77.19  ? 94  GLU   A O   1 
ATOM   748 C CB  . GLU   A 1 94  ? -8.006  32.149 -11.338 1.00 74.43  ? 94  GLU   A CB  1 
ATOM   749 C CG  . GLU   A 1 94  ? -7.624  32.869 -12.618 1.00 74.13  ? 94  GLU   A CG  1 
ATOM   750 C CD  . GLU   A 1 94  ? -7.654  31.958 -13.834 1.00 75.63  ? 94  GLU   A CD  1 
ATOM   751 O OE1 . GLU   A 1 94  ? -8.350  30.919 -13.798 1.00 75.93  ? 94  GLU   A OE1 1 
ATOM   752 O OE2 . GLU   A 1 94  ? -6.981  32.285 -14.834 1.00 75.01  ? 94  GLU   A OE2 1 
ATOM   753 N N   . SER   A 1 95  ? -10.208 33.319 -9.644  1.00 70.42  ? 95  SER   A N   1 
ATOM   754 C CA  . SER   A 1 95  ? -11.440 34.079 -9.457  1.00 69.08  ? 95  SER   A CA  1 
ATOM   755 C C   . SER   A 1 95  ? -11.340 35.061 -8.293  1.00 69.38  ? 95  SER   A C   1 
ATOM   756 O O   . SER   A 1 95  ? -11.683 36.235 -8.441  1.00 69.36  ? 95  SER   A O   1 
ATOM   757 C CB  . SER   A 1 95  ? -12.619 33.141 -9.200  1.00 68.67  ? 95  SER   A CB  1 
ATOM   758 O OG  . SER   A 1 95  ? -12.815 32.231 -10.261 1.00 71.61  ? 95  SER   A OG  1 
ATOM   759 N N   . TRP   A 1 96  ? -10.867 34.576 -7.145  1.00 66.46  ? 96  TRP   A N   1 
ATOM   760 C CA  . TRP   A 1 96  ? -10.854 35.372 -5.915  1.00 66.31  ? 96  TRP   A CA  1 
ATOM   761 C C   . TRP   A 1 96  ? -9.831  36.507 -5.899  1.00 67.08  ? 96  TRP   A C   1 
ATOM   762 O O   . TRP   A 1 96  ? -10.050 37.518 -5.234  1.00 69.15  ? 96  TRP   A O   1 
ATOM   763 C CB  . TRP   A 1 96  ? -10.681 34.480 -4.677  1.00 66.05  ? 96  TRP   A CB  1 
ATOM   764 C CG  . TRP   A 1 96  ? -11.983 33.892 -4.209  1.00 67.09  ? 96  TRP   A CG  1 
ATOM   765 C CD1 . TRP   A 1 96  ? -12.398 32.593 -4.332  1.00 65.55  ? 96  TRP   A CD1 1 
ATOM   766 C CD2 . TRP   A 1 96  ? -13.052 34.593 -3.562  1.00 67.17  ? 96  TRP   A CD2 1 
ATOM   767 N NE1 . TRP   A 1 96  ? -13.652 32.443 -3.794  1.00 64.42  ? 96  TRP   A NE1 1 
ATOM   768 C CE2 . TRP   A 1 96  ? -14.078 33.655 -3.315  1.00 66.01  ? 96  TRP   A CE2 1 
ATOM   769 C CE3 . TRP   A 1 96  ? -13.240 35.923 -3.163  1.00 66.14  ? 96  TRP   A CE3 1 
ATOM   770 C CZ2 . TRP   A 1 96  ? -15.277 34.007 -2.689  1.00 65.23  ? 96  TRP   A CZ2 1 
ATOM   771 C CZ3 . TRP   A 1 96  ? -14.430 36.270 -2.539  1.00 65.12  ? 96  TRP   A CZ3 1 
ATOM   772 C CH2 . TRP   A 1 96  ? -15.433 35.316 -2.309  1.00 64.74  ? 96  TRP   A CH2 1 
ATOM   773 N N   . SER   A 1 97  ? -8.721  36.355 -6.612  1.00 67.11  ? 97  SER   A N   1 
ATOM   774 C CA  . SER   A 1 97  ? -7.777  37.461 -6.752  1.00 69.25  ? 97  SER   A CA  1 
ATOM   775 C C   . SER   A 1 97  ? -8.331  38.506 -7.728  1.00 71.42  ? 97  SER   A C   1 
ATOM   776 O O   . SER   A 1 97  ? -8.076  39.702 -7.572  1.00 71.02  ? 97  SER   A O   1 
ATOM   777 C CB  . SER   A 1 97  ? -6.415  36.960 -7.222  1.00 69.95  ? 97  SER   A CB  1 
ATOM   778 O OG  . SER   A 1 97  ? -6.517  36.372 -8.508  1.00 73.82  ? 97  SER   A OG  1 
ATOM   779 N N   . ARG   A 1 98  ? -9.085  38.051 -8.730  1.00 71.41  ? 98  ARG   A N   1 
ATOM   780 C CA  . ARG   A 1 98  ? -9.757  38.955 -9.660  1.00 73.28  ? 98  ARG   A CA  1 
ATOM   781 C C   . ARG   A 1 98  ? -10.797 39.781 -8.917  1.00 73.05  ? 98  ARG   A C   1 
ATOM   782 O O   . ARG   A 1 98  ? -10.839 41.004 -9.054  1.00 72.58  ? 98  ARG   A O   1 
ATOM   783 C CB  . ARG   A 1 98  ? -10.416 38.181 -10.808 1.00 76.53  ? 98  ARG   A CB  1 
ATOM   784 C CG  . ARG   A 1 98  ? -11.232 39.034 -11.773 1.00 80.14  ? 98  ARG   A CG  1 
ATOM   785 C CD  . ARG   A 1 98  ? -10.473 40.269 -12.247 1.00 82.98  ? 98  ARG   A CD  1 
ATOM   786 N NE  . ARG   A 1 98  ? -11.230 41.051 -13.227 1.00 86.04  ? 98  ARG   A NE  1 
ATOM   787 C CZ  . ARG   A 1 98  ? -10.921 42.289 -13.615 1.00 87.67  ? 98  ARG   A CZ  1 
ATOM   788 N NH1 . ARG   A 1 98  ? -9.862  42.923 -13.111 1.00 87.59  ? 98  ARG   A NH1 1 
ATOM   789 N NH2 . ARG   A 1 98  ? -11.683 42.905 -14.514 1.00 88.18  ? 98  ARG   A NH2 1 
ATOM   790 N N   . VAL   A 1 99  ? -11.629 39.100 -8.131  1.00 70.85  ? 99  VAL   A N   1 
ATOM   791 C CA  . VAL   A 1 99  ? -12.578 39.763 -7.240  1.00 67.85  ? 99  VAL   A CA  1 
ATOM   792 C C   . VAL   A 1 99  ? -11.890 40.880 -6.463  1.00 72.15  ? 99  VAL   A C   1 
ATOM   793 O O   . VAL   A 1 99  ? -12.375 42.011 -6.442  1.00 78.92  ? 99  VAL   A O   1 
ATOM   794 C CB  . VAL   A 1 99  ? -13.228 38.759 -6.263  1.00 64.33  ? 99  VAL   A CB  1 
ATOM   795 C CG1 . VAL   A 1 99  ? -13.808 39.453 -5.032  1.00 63.23  ? 99  VAL   A CG1 1 
ATOM   796 C CG2 . VAL   A 1 99  ? -14.307 37.962 -6.977  1.00 63.36  ? 99  VAL   A CG2 1 
ATOM   797 N N   . ASP   A 1 100 ? -10.755 40.566 -5.843  1.00 73.74  ? 100 ASP   A N   1 
ATOM   798 C CA  . ASP   A 1 100 ? -10.026 41.544 -5.028  1.00 74.72  ? 100 ASP   A CA  1 
ATOM   799 C C   . ASP   A 1 100 ? -9.519  42.735 -5.837  1.00 73.85  ? 100 ASP   A C   1 
ATOM   800 O O   . ASP   A 1 100 ? -9.374  43.827 -5.293  1.00 70.74  ? 100 ASP   A O   1 
ATOM   801 C CB  . ASP   A 1 100 ? -8.859  40.876 -4.292  1.00 75.75  ? 100 ASP   A CB  1 
ATOM   802 C CG  . ASP   A 1 100 ? -9.322  39.925 -3.206  1.00 76.69  ? 100 ASP   A CG  1 
ATOM   803 O OD1 . ASP   A 1 100 ? -10.539 39.656 -3.102  1.00 76.39  ? 100 ASP   A OD1 1 
ATOM   804 O OD2 . ASP   A 1 100 ? -8.461  39.440 -2.450  1.00 81.09  ? 100 ASP   A OD2 1 
ATOM   805 N N   . LYS   A 1 101 ? -9.244  42.524 -7.124  1.00 76.09  ? 101 LYS   A N   1 
ATOM   806 C CA  . LYS   A 1 101 ? -8.906  43.626 -8.023  1.00 78.39  ? 101 LYS   A CA  1 
ATOM   807 C C   . LYS   A 1 101 ? -10.146 44.487 -8.263  1.00 75.71  ? 101 LYS   A C   1 
ATOM   808 O O   . LYS   A 1 101 ? -10.079 45.721 -8.235  1.00 73.57  ? 101 LYS   A O   1 
ATOM   809 C CB  . LYS   A 1 101 ? -8.334  43.109 -9.355  1.00 81.29  ? 101 LYS   A CB  1 
ATOM   810 C CG  . LYS   A 1 101 ? -7.682  44.188 -10.219 1.00 85.33  ? 101 LYS   A CG  1 
ATOM   811 C CD  . LYS   A 1 101 ? -6.392  44.727 -9.599  1.00 88.38  ? 101 LYS   A CD  1 
ATOM   812 C CE  . LYS   A 1 101 ? -6.238  46.241 -9.749  1.00 90.07  ? 101 LYS   A CE  1 
ATOM   813 N NZ  . LYS   A 1 101 ? -5.642  46.651 -11.054 1.00 91.13  ? 101 LYS   A NZ  1 
ATOM   814 N N   . ILE   A 1 102 ? -11.277 43.825 -8.482  1.00 70.07  ? 102 ILE   A N   1 
ATOM   815 C CA  . ILE   A 1 102 ? -12.540 44.517 -8.690  1.00 67.60  ? 102 ILE   A CA  1 
ATOM   816 C C   . ILE   A 1 102 ? -12.925 45.350 -7.464  1.00 66.70  ? 102 ILE   A C   1 
ATOM   817 O O   . ILE   A 1 102 ? -13.491 46.425 -7.611  1.00 63.60  ? 102 ILE   A O   1 
ATOM   818 C CB  . ILE   A 1 102 ? -13.661 43.526 -9.076  1.00 67.65  ? 102 ILE   A CB  1 
ATOM   819 C CG1 . ILE   A 1 102 ? -13.379 42.977 -10.482 1.00 67.15  ? 102 ILE   A CG1 1 
ATOM   820 C CG2 . ILE   A 1 102 ? -15.035 44.193 -9.010  1.00 66.95  ? 102 ILE   A CG2 1 
ATOM   821 C CD1 . ILE   A 1 102 ? -14.384 41.966 -10.991 1.00 67.56  ? 102 ILE   A CD1 1 
ATOM   822 N N   . ILE   A 1 103 ? -12.595 44.869 -6.268  1.00 67.23  ? 103 ILE   A N   1 
ATOM   823 C CA  . ILE   A 1 103 ? -12.925 45.583 -5.034  1.00 68.58  ? 103 ILE   A CA  1 
ATOM   824 C C   . ILE   A 1 103 ? -12.043 46.809 -4.820  1.00 70.49  ? 103 ILE   A C   1 
ATOM   825 O O   . ILE   A 1 103 ? -12.541 47.860 -4.425  1.00 71.94  ? 103 ILE   A O   1 
ATOM   826 C CB  . ILE   A 1 103 ? -12.838 44.663 -3.799  1.00 69.81  ? 103 ILE   A CB  1 
ATOM   827 C CG1 . ILE   A 1 103 ? -13.963 43.625 -3.841  1.00 70.24  ? 103 ILE   A CG1 1 
ATOM   828 C CG2 . ILE   A 1 103 ? -12.934 45.475 -2.511  1.00 70.53  ? 103 ILE   A CG2 1 
ATOM   829 C CD1 . ILE   A 1 103 ? -13.811 42.514 -2.823  1.00 71.50  ? 103 ILE   A CD1 1 
ATOM   830 N N   . GLU   A 1 104 ? -10.742 46.680 -5.061  1.00 74.33  ? 104 GLU   A N   1 
ATOM   831 C CA  . GLU   A 1 104 ? -9.835  47.829 -4.924  1.00 75.63  ? 104 GLU   A CA  1 
ATOM   832 C C   . GLU   A 1 104 ? -10.117 48.887 -5.993  1.00 73.90  ? 104 GLU   A C   1 
ATOM   833 O O   . GLU   A 1 104 ? -9.810  50.060 -5.795  1.00 74.71  ? 104 GLU   A O   1 
ATOM   834 C CB  . GLU   A 1 104 ? -8.355  47.402 -4.923  1.00 78.08  ? 104 GLU   A CB  1 
ATOM   835 C CG  . GLU   A 1 104 ? -7.860  46.719 -6.191  1.00 82.38  ? 104 GLU   A CG  1 
ATOM   836 C CD  . GLU   A 1 104 ? -6.484  46.085 -6.026  1.00 85.42  ? 104 GLU   A CD  1 
ATOM   837 O OE1 . GLU   A 1 104 ? -5.494  46.833 -5.869  1.00 87.35  ? 104 GLU   A OE1 1 
ATOM   838 O OE2 . GLU   A 1 104 ? -6.389  44.836 -6.062  1.00 83.18  ? 104 GLU   A OE2 1 
ATOM   839 N N   . ASN   A 1 105 ? -10.711 48.469 -7.111  1.00 74.21  ? 105 ASN   A N   1 
ATOM   840 C CA  . ASN   A 1 105 ? -11.213 49.402 -8.126  1.00 75.94  ? 105 ASN   A CA  1 
ATOM   841 C C   . ASN   A 1 105 ? -12.449 50.189 -7.657  1.00 76.69  ? 105 ASN   A C   1 
ATOM   842 O O   . ASN   A 1 105 ? -12.605 51.354 -8.006  1.00 80.00  ? 105 ASN   A O   1 
ATOM   843 C CB  . ASN   A 1 105 ? -11.526 48.667 -9.440  1.00 75.35  ? 105 ASN   A CB  1 
ATOM   844 C CG  . ASN   A 1 105 ? -10.282 48.109 -10.119 1.00 74.90  ? 105 ASN   A CG  1 
ATOM   845 O OD1 . ASN   A 1 105 ? -9.152  48.429 -9.744  1.00 75.76  ? 105 ASN   A OD1 1 
ATOM   846 N ND2 . ASN   A 1 105 ? -10.489 47.265 -11.125 1.00 72.67  ? 105 ASN   A ND2 1 
ATOM   847 N N   . LEU   A 1 106 ? -13.321 49.556 -6.874  1.00 78.16  ? 106 LEU   A N   1 
ATOM   848 C CA  . LEU   A 1 106 ? -14.474 50.245 -6.273  1.00 79.10  ? 106 LEU   A CA  1 
ATOM   849 C C   . LEU   A 1 106 ? -14.063 51.181 -5.133  1.00 81.28  ? 106 LEU   A C   1 
ATOM   850 O O   . LEU   A 1 106 ? -14.713 52.199 -4.897  1.00 79.91  ? 106 LEU   A O   1 
ATOM   851 C CB  . LEU   A 1 106 ? -15.503 49.237 -5.749  1.00 76.01  ? 106 LEU   A CB  1 
ATOM   852 C CG  . LEU   A 1 106 ? -16.169 48.331 -6.785  1.00 75.39  ? 106 LEU   A CG  1 
ATOM   853 C CD1 . LEU   A 1 106 ? -16.933 47.211 -6.090  1.00 75.08  ? 106 LEU   A CD1 1 
ATOM   854 C CD2 . LEU   A 1 106 ? -17.088 49.127 -7.697  1.00 75.69  ? 106 LEU   A CD2 1 
ATOM   855 N N   . GLU   A 1 107 ? -13.000 50.819 -4.420  1.00 84.90  ? 107 GLU   A N   1 
ATOM   856 C CA  . GLU   A 1 107 ? -12.437 51.680 -3.381  1.00 87.12  ? 107 GLU   A CA  1 
ATOM   857 C C   . GLU   A 1 107 ? -11.657 52.839 -4.012  1.00 89.18  ? 107 GLU   A C   1 
ATOM   858 O O   . GLU   A 1 107 ? -11.442 53.863 -3.364  1.00 90.42  ? 107 GLU   A O   1 
ATOM   859 C CB  . GLU   A 1 107 ? -11.548 50.869 -2.427  1.00 87.32  ? 107 GLU   A CB  1 
ATOM   860 C CG  . GLU   A 1 107 ? -12.328 49.891 -1.549  1.00 89.23  ? 107 GLU   A CG  1 
ATOM   861 C CD  . GLU   A 1 107 ? -11.462 48.822 -0.892  1.00 90.82  ? 107 GLU   A CD  1 
ATOM   862 O OE1 . GLU   A 1 107 ? -10.501 48.347 -1.532  1.00 95.02  ? 107 GLU   A OE1 1 
ATOM   863 O OE2 . GLU   A 1 107 ? -11.753 48.438 0.264   1.00 88.38  ? 107 GLU   A OE2 1 
ATOM   864 N N   . ALA   A 1 108 ? -11.247 52.667 -5.272  1.00 89.37  ? 108 ALA   A N   1 
ATOM   865 C CA  . ALA   A 1 108 ? -10.535 53.700 -6.034  1.00 89.41  ? 108 ALA   A CA  1 
ATOM   866 C C   . ALA   A 1 108 ? -11.482 54.623 -6.811  1.00 89.93  ? 108 ALA   A C   1 
ATOM   867 O O   . ALA   A 1 108 ? -11.216 55.819 -6.932  1.00 89.60  ? 108 ALA   A O   1 
ATOM   868 C CB  . ALA   A 1 108 ? -9.533  53.055 -6.983  1.00 86.83  ? 108 ALA   A CB  1 
ATOM   869 N N   . ASN   A 1 109 ? -12.573 54.070 -7.340  1.00 92.23  ? 109 ASN   A N   1 
ATOM   870 C CA  . ASN   A 1 109 ? -13.598 54.876 -8.018  1.00 94.13  ? 109 ASN   A CA  1 
ATOM   871 C C   . ASN   A 1 109 ? -14.318 55.829 -7.063  1.00 95.60  ? 109 ASN   A C   1 
ATOM   872 O O   . ASN   A 1 109 ? -14.897 56.824 -7.496  1.00 91.49  ? 109 ASN   A O   1 
ATOM   873 C CB  . ASN   A 1 109 ? -14.618 53.982 -8.733  1.00 94.70  ? 109 ASN   A CB  1 
ATOM   874 C CG  . ASN   A 1 109 ? -14.040 53.302 -9.962  1.00 97.29  ? 109 ASN   A CG  1 
ATOM   875 O OD1 . ASN   A 1 109 ? -12.903 53.566 -10.360 1.00 97.32  ? 109 ASN   A OD1 1 
ATOM   876 N ND2 . ASN   A 1 109 ? -14.824 52.417 -10.571 1.00 98.41  ? 109 ASN   A ND2 1 
ATOM   877 N N   . LYS   A 1 110 ? -14.288 55.508 -5.771  1.00 98.48  ? 110 LYS   A N   1 
ATOM   878 C CA  . LYS   A 1 110 ? -14.702 56.440 -4.723  1.00 103.09 ? 110 LYS   A CA  1 
ATOM   879 C C   . LYS   A 1 110 ? -13.802 57.680 -4.698  1.00 109.28 ? 110 LYS   A C   1 
ATOM   880 O O   . LYS   A 1 110 ? -14.293 58.813 -4.680  1.00 106.70 ? 110 LYS   A O   1 
ATOM   881 C CB  . LYS   A 1 110 ? -14.659 55.748 -3.356  1.00 102.16 ? 110 LYS   A CB  1 
ATOM   882 C CG  . LYS   A 1 110 ? -14.913 56.676 -2.177  1.00 100.33 ? 110 LYS   A CG  1 
ATOM   883 C CD  . LYS   A 1 110 ? -15.316 55.909 -0.930  1.00 98.89  ? 110 LYS   A CD  1 
ATOM   884 C CE  . LYS   A 1 110 ? -16.114 56.783 0.024   1.00 97.82  ? 110 LYS   A CE  1 
ATOM   885 N NZ  . LYS   A 1 110 ? -16.754 55.980 1.099   1.00 96.87  ? 110 LYS   A NZ  1 
ATOM   886 N N   . LYS   A 1 111 ? -12.488 57.446 -4.701  1.00 116.26 ? 111 LYS   A N   1 
ATOM   887 C CA  . LYS   A 1 111 ? -11.485 58.520 -4.625  1.00 118.62 ? 111 LYS   A CA  1 
ATOM   888 C C   . LYS   A 1 111 ? -11.599 59.478 -5.809  1.00 121.01 ? 111 LYS   A C   1 
ATOM   889 O O   . LYS   A 1 111 ? -11.374 60.680 -5.664  1.00 125.86 ? 111 LYS   A O   1 
ATOM   890 C CB  . LYS   A 1 111 ? -10.056 57.954 -4.571  1.00 117.39 ? 111 LYS   A CB  1 
ATOM   891 C CG  . LYS   A 1 111 ? -9.808  56.854 -3.543  1.00 115.72 ? 111 LYS   A CG  1 
ATOM   892 C CD  . LYS   A 1 111 ? -10.238 57.230 -2.133  1.00 114.73 ? 111 LYS   A CD  1 
ATOM   893 C CE  . LYS   A 1 111 ? -9.370  58.339 -1.564  1.00 114.40 ? 111 LYS   A CE  1 
ATOM   894 N NZ  . LYS   A 1 111 ? -9.633  58.554 -0.116  1.00 113.84 ? 111 LYS   A NZ  1 
ATOM   895 N N   . SER   A 1 112 ? -11.936 58.935 -6.977  1.00 120.90 ? 112 SER   A N   1 
ATOM   896 C CA  . SER   A 1 112 ? -12.214 59.738 -8.166  1.00 120.98 ? 112 SER   A CA  1 
ATOM   897 C C   . SER   A 1 112 ? -13.459 60.612 -7.960  1.00 124.20 ? 112 SER   A C   1 
ATOM   898 O O   . SER   A 1 112 ? -13.400 61.835 -8.118  1.00 122.83 ? 112 SER   A O   1 
ATOM   899 C CB  . SER   A 1 112 ? -12.400 58.823 -9.384  1.00 118.32 ? 112 SER   A CB  1 
ATOM   900 O OG  . SER   A 1 112 ? -12.585 59.565 -10.575 1.00 112.70 ? 112 SER   A OG  1 
ATOM   901 N N   . GLU   A 1 113 ? -14.572 59.977 -7.586  1.00 126.41 ? 113 GLU   A N   1 
ATOM   902 C CA  . GLU   A 1 113 ? -15.859 60.665 -7.411  1.00 124.00 ? 113 GLU   A CA  1 
ATOM   903 C C   . GLU   A 1 113 ? -15.994 61.232 -5.999  1.00 117.59 ? 113 GLU   A C   1 
ATOM   904 O O   . GLU   A 1 113 ? -15.212 62.084 -5.579  1.00 108.80 ? 113 GLU   A O   1 
ATOM   905 C CB  . GLU   A 1 113 ? -17.031 59.709 -7.686  1.00 125.02 ? 113 GLU   A CB  1 
ATOM   906 C CG  . GLU   A 1 113 ? -16.972 58.953 -9.014  1.00 123.92 ? 113 GLU   A CG  1 
ATOM   907 C CD  . GLU   A 1 113 ? -17.121 59.841 -10.239 1.00 122.09 ? 113 GLU   A CD  1 
ATOM   908 O OE1 . GLU   A 1 113 ? -17.838 60.864 -10.172 1.00 120.22 ? 113 GLU   A OE1 1 
ATOM   909 O OE2 . GLU   A 1 113 ? -16.527 59.503 -11.284 1.00 118.77 ? 113 GLU   A OE2 1 
HETATM 910 C C1  . EDO   B 2 .   ? -8.237  11.012 -11.219 1.00 38.38  ? 201 EDO   A C1  1 
HETATM 911 O O1  . EDO   B 2 .   ? -8.993  11.265 -12.403 1.00 41.57  ? 201 EDO   A O1  1 
HETATM 912 C C2  . EDO   B 2 .   ? -6.766  11.156 -11.554 1.00 37.50  ? 201 EDO   A C2  1 
HETATM 913 O O2  . EDO   B 2 .   ? -6.450  12.542 -11.507 1.00 35.94  ? 201 EDO   A O2  1 
# 
