data_8URG
# 
_entry.id   8URG 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.402 
_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   8URG         pdb_00008urg 10.2210/pdb8urg/pdb 
WWPDB D_1000275375 ?            ?                   
# 
loop_
_pdbx_audit_revision_history.ordinal 
_pdbx_audit_revision_history.data_content_type 
_pdbx_audit_revision_history.major_revision 
_pdbx_audit_revision_history.minor_revision 
_pdbx_audit_revision_history.revision_date 
_pdbx_audit_revision_history.part_number 
1 'Structure model' 1 0 2025-01-22 ? 
2 'Structure model' 1 1 2025-03-12 ? 
# 
_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_audit_revision_group.ordinal             1 
_pdbx_audit_revision_group.revision_ordinal    2 
_pdbx_audit_revision_group.data_content_type   'Structure model' 
_pdbx_audit_revision_group.group               'Database references' 
# 
loop_
_pdbx_audit_revision_category.ordinal 
_pdbx_audit_revision_category.revision_ordinal 
_pdbx_audit_revision_category.data_content_type 
_pdbx_audit_revision_category.category 
1 2 'Structure model' citation        
2 2 'Structure model' citation_author 
# 
loop_
_pdbx_audit_revision_item.ordinal 
_pdbx_audit_revision_item.revision_ordinal 
_pdbx_audit_revision_item.data_content_type 
_pdbx_audit_revision_item.item 
1 2 'Structure model' '_citation.pdbx_database_id_PubMed' 
2 2 'Structure model' '_citation.title'                   
3 2 'Structure model' '_citation_author.identifier_ORCID' 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        8URG 
_pdbx_database_status.recvd_initial_deposition_date   2023-10-25 
_pdbx_database_status.SG_entry                        N 
_pdbx_database_status.deposit_site                    RCSB 
_pdbx_database_status.process_site                    RCSB 
_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           Y 
# 
_pdbx_contact_author.id                 3 
_pdbx_contact_author.email              peter.stathopulos@schulich.uwo.ca 
_pdbx_contact_author.name_first         Peter 
_pdbx_contact_author.name_last          Stathopulos 
_pdbx_contact_author.name_mi            B 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0002-0536-6656 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Grainger, R.'      1 0000-0001-5542-5418 
'Colussi, D.C.'     2 0000-0001-9134-1692 
'Noble, M.'         3 0000-0002-8395-5931 
'Junop, M.'         4 0000-0001-6676-5717 
'Stathopulos, P.B.' 5 0000-0002-0536-6656 
# 
_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                   NE 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            'Comput Struct Biotechnol J' 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            ? 
_citation.journal_id_ISSN           2001-0370 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            27 
_citation.language                  ? 
_citation.page_first                190 
_citation.page_last                 213 
_citation.title                     
'Disrupting the network of co-evolving amino terminal domain residues relieves mitochondrial calcium uptake inhibition by MCUb.' 
_citation.year                      2025 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1016/j.csbj.2024.12.007 
_citation.pdbx_database_id_PubMed   40017731 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Colussi, D.M.'     1 ? 
primary 'Grainger, R.'      2 ? 
primary 'Noble, M.'         3 ? 
primary 'Lake, T.'          4 ? 
primary 'Junop, M.'         5 ? 
primary 'Stathopulos, P.B.' 6 ? 
# 
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 'Calcium uniporter protein, mitochondrial' 13880.736 1   ? ? ? ? 
2 water   nat water                                      18.015    126 ? ? ? ? 
# 
_entity_name_com.entity_id   1 
_entity_name_com.name        'Coiled-coil domain-containing protein 109A' 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   no 
_entity_poly.pdbx_seq_one_letter_code       
;GSHMASSDDVTVVYQNGLPVISVRLPSRRERCQFTLKPISDSVGVFLRQLQEEDRGIDRVAIYSPDGVRVAASTGIDLLL
LDDFKLVINDLTYHVRPPKRDLLSHENAATLNDVKTLVQQLYTT
;
_entity_poly.pdbx_seq_one_letter_code_can   
;GSHMASSDDVTVVYQNGLPVISVRLPSRRERCQFTLKPISDSVGVFLRQLQEEDRGIDRVAIYSPDGVRVAASTGIDLLL
LDDFKLVINDLTYHVRPPKRDLLSHENAATLNDVKTLVQQLYTT
;
_entity_poly.pdbx_strand_id                 A 
_entity_poly.pdbx_target_identifier         ? 
# 
_pdbx_entity_nonpoly.entity_id   2 
_pdbx_entity_nonpoly.name        water 
_pdbx_entity_nonpoly.comp_id     HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1   GLY n 
1 2   SER n 
1 3   HIS n 
1 4   MET n 
1 5   ALA n 
1 6   SER n 
1 7   SER n 
1 8   ASP n 
1 9   ASP n 
1 10  VAL n 
1 11  THR n 
1 12  VAL n 
1 13  VAL n 
1 14  TYR n 
1 15  GLN n 
1 16  ASN n 
1 17  GLY n 
1 18  LEU n 
1 19  PRO n 
1 20  VAL n 
1 21  ILE n 
1 22  SER n 
1 23  VAL n 
1 24  ARG n 
1 25  LEU n 
1 26  PRO n 
1 27  SER n 
1 28  ARG n 
1 29  ARG n 
1 30  GLU n 
1 31  ARG n 
1 32  CYS n 
1 33  GLN n 
1 34  PHE n 
1 35  THR n 
1 36  LEU n 
1 37  LYS n 
1 38  PRO n 
1 39  ILE n 
1 40  SER n 
1 41  ASP n 
1 42  SER n 
1 43  VAL n 
1 44  GLY n 
1 45  VAL n 
1 46  PHE n 
1 47  LEU n 
1 48  ARG n 
1 49  GLN n 
1 50  LEU n 
1 51  GLN n 
1 52  GLU n 
1 53  GLU n 
1 54  ASP n 
1 55  ARG n 
1 56  GLY n 
1 57  ILE n 
1 58  ASP n 
1 59  ARG n 
1 60  VAL n 
1 61  ALA n 
1 62  ILE n 
1 63  TYR n 
1 64  SER n 
1 65  PRO n 
1 66  ASP n 
1 67  GLY n 
1 68  VAL n 
1 69  ARG n 
1 70  VAL n 
1 71  ALA n 
1 72  ALA n 
1 73  SER n 
1 74  THR n 
1 75  GLY n 
1 76  ILE n 
1 77  ASP n 
1 78  LEU n 
1 79  LEU n 
1 80  LEU n 
1 81  LEU n 
1 82  ASP n 
1 83  ASP n 
1 84  PHE n 
1 85  LYS n 
1 86  LEU n 
1 87  VAL n 
1 88  ILE n 
1 89  ASN n 
1 90  ASP n 
1 91  LEU n 
1 92  THR n 
1 93  TYR n 
1 94  HIS n 
1 95  VAL n 
1 96  ARG n 
1 97  PRO n 
1 98  PRO n 
1 99  LYS n 
1 100 ARG n 
1 101 ASP n 
1 102 LEU n 
1 103 LEU n 
1 104 SER n 
1 105 HIS n 
1 106 GLU n 
1 107 ASN n 
1 108 ALA n 
1 109 ALA n 
1 110 THR n 
1 111 LEU n 
1 112 ASN n 
1 113 ASP n 
1 114 VAL n 
1 115 LYS n 
1 116 THR n 
1 117 LEU n 
1 118 VAL n 
1 119 GLN n 
1 120 GLN n 
1 121 LEU n 
1 122 TYR n 
1 123 THR n 
1 124 THR 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                   124 
_entity_src_gen.gene_src_common_name               human 
_entity_src_gen.gene_src_genus                     ? 
_entity_src_gen.pdbx_gene_src_gene                 'MCU, C10orf42, CCDC109A' 
_entity_src_gen.gene_src_species                   ? 
_entity_src_gen.gene_src_strain                    ? 
_entity_src_gen.gene_src_tissue                    ? 
_entity_src_gen.gene_src_tissue_fraction           ? 
_entity_src_gen.gene_src_details                   ? 
_entity_src_gen.pdbx_gene_src_fragment             ? 
_entity_src_gen.pdbx_gene_src_scientific_name      'Homo sapiens' 
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id     9606 
_entity_src_gen.pdbx_gene_src_variant              ? 
_entity_src_gen.pdbx_gene_src_cell_line            ? 
_entity_src_gen.pdbx_gene_src_atcc                 ? 
_entity_src_gen.pdbx_gene_src_organ                ? 
_entity_src_gen.pdbx_gene_src_organelle            ? 
_entity_src_gen.pdbx_gene_src_cell                 ? 
_entity_src_gen.pdbx_gene_src_cellular_location    ? 
_entity_src_gen.host_org_common_name               ? 
_entity_src_gen.pdbx_host_org_scientific_name      'Escherichia coli BL21' 
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id     511693 
_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              DE3-CodonPlus 
_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                       'pET-28a(+)' 
_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 
ALA 'L-peptide linking' y ALANINE         ? 'C3 H7 N O2'     89.093  
ARG 'L-peptide linking' y ARGININE        ? 'C6 H15 N4 O2 1' 175.209 
ASN 'L-peptide linking' y ASPARAGINE      ? 'C4 H8 N2 O3'    132.118 
ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4'     133.103 
CYS 'L-peptide linking' y CYSTEINE        ? 'C3 H7 N O2 S'   121.158 
GLN 'L-peptide linking' y GLUTAMINE       ? 'C5 H10 N2 O3'   146.144 
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4'     147.129 
GLY 'peptide linking'   y GLYCINE         ? 'C2 H5 N O2'     75.067  
HIS 'L-peptide linking' y HISTIDINE       ? 'C6 H10 N3 O2 1' 156.162 
HOH non-polymer         . WATER           ? 'H2 O'           18.015  
ILE 'L-peptide linking' y ISOLEUCINE      ? 'C6 H13 N O2'    131.173 
LEU 'L-peptide linking' y LEUCINE         ? 'C6 H13 N O2'    131.173 
LYS 'L-peptide linking' y LYSINE          ? 'C6 H15 N2 O2 1' 147.195 
MET 'L-peptide linking' y METHIONINE      ? 'C5 H11 N O2 S'  149.211 
PHE 'L-peptide linking' y PHENYLALANINE   ? 'C9 H11 N O2'    165.189 
PRO 'L-peptide linking' y PROLINE         ? 'C5 H9 N O2'     115.130 
SER 'L-peptide linking' y SERINE          ? 'C3 H7 N O3'     105.093 
THR 'L-peptide linking' y THREONINE       ? 'C4 H9 N O3'     119.119 
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   66  ?   ?   ?   A . n 
A 1 2   SER 2   67  ?   ?   ?   A . n 
A 1 3   HIS 3   68  ?   ?   ?   A . n 
A 1 4   MET 4   69  ?   ?   ?   A . n 
A 1 5   ALA 5   70  ?   ?   ?   A . n 
A 1 6   SER 6   71  ?   ?   ?   A . n 
A 1 7   SER 7   72  ?   ?   ?   A . n 
A 1 8   ASP 8   73  ?   ?   ?   A . n 
A 1 9   ASP 9   74  74  ASP ASP A . n 
A 1 10  VAL 10  75  75  VAL VAL A . n 
A 1 11  THR 11  76  76  THR THR A . n 
A 1 12  VAL 12  77  77  VAL VAL A . n 
A 1 13  VAL 13  78  78  VAL VAL A . n 
A 1 14  TYR 14  79  79  TYR TYR A . n 
A 1 15  GLN 15  80  80  GLN GLN A . n 
A 1 16  ASN 16  81  81  ASN ASN A . n 
A 1 17  GLY 17  82  82  GLY GLY A . n 
A 1 18  LEU 18  83  83  LEU LEU A . n 
A 1 19  PRO 19  84  84  PRO PRO A . n 
A 1 20  VAL 20  85  85  VAL VAL A . n 
A 1 21  ILE 21  86  86  ILE ILE A . n 
A 1 22  SER 22  87  87  SER SER A . n 
A 1 23  VAL 23  88  88  VAL VAL A . n 
A 1 24  ARG 24  89  89  ARG ARG A . n 
A 1 25  LEU 25  90  90  LEU LEU A . n 
A 1 26  PRO 26  91  91  PRO PRO A . n 
A 1 27  SER 27  92  92  SER SER A . n 
A 1 28  ARG 28  93  93  ARG ARG A . n 
A 1 29  ARG 29  94  94  ARG ARG A . n 
A 1 30  GLU 30  95  95  GLU GLU A . n 
A 1 31  ARG 31  96  96  ARG ARG A . n 
A 1 32  CYS 32  97  97  CYS CYS A . n 
A 1 33  GLN 33  98  98  GLN GLN A . n 
A 1 34  PHE 34  99  99  PHE PHE A . n 
A 1 35  THR 35  100 100 THR THR A . n 
A 1 36  LEU 36  101 101 LEU LEU A . n 
A 1 37  LYS 37  102 102 LYS LYS A . n 
A 1 38  PRO 38  103 103 PRO PRO A . n 
A 1 39  ILE 39  104 104 ILE ILE A . n 
A 1 40  SER 40  105 105 SER SER A . n 
A 1 41  ASP 41  106 106 ASP ASP A . n 
A 1 42  SER 42  107 107 SER SER A . n 
A 1 43  VAL 43  108 108 VAL VAL A . n 
A 1 44  GLY 44  109 109 GLY GLY A . n 
A 1 45  VAL 45  110 110 VAL VAL A . n 
A 1 46  PHE 46  111 111 PHE PHE A . n 
A 1 47  LEU 47  112 112 LEU LEU A . n 
A 1 48  ARG 48  113 113 ARG ARG A . n 
A 1 49  GLN 49  114 114 GLN GLN A . n 
A 1 50  LEU 50  115 115 LEU LEU A . n 
A 1 51  GLN 51  116 116 GLN GLN A . n 
A 1 52  GLU 52  117 117 GLU GLU A . n 
A 1 53  GLU 53  118 118 GLU GLU A . n 
A 1 54  ASP 54  119 119 ASP ASP A . n 
A 1 55  ARG 55  120 120 ARG ARG A . n 
A 1 56  GLY 56  121 121 GLY GLY A . n 
A 1 57  ILE 57  122 122 ILE ILE A . n 
A 1 58  ASP 58  123 123 ASP ASP A . n 
A 1 59  ARG 59  124 124 ARG ARG A . n 
A 1 60  VAL 60  125 125 VAL VAL A . n 
A 1 61  ALA 61  126 126 ALA ALA A . n 
A 1 62  ILE 62  127 127 ILE ILE A . n 
A 1 63  TYR 63  128 128 TYR TYR A . n 
A 1 64  SER 64  129 129 SER SER A . n 
A 1 65  PRO 65  130 130 PRO PRO A . n 
A 1 66  ASP 66  131 131 ASP ASP A . n 
A 1 67  GLY 67  132 132 GLY GLY A . n 
A 1 68  VAL 68  133 133 VAL VAL A . n 
A 1 69  ARG 69  134 134 ARG ARG A . n 
A 1 70  VAL 70  135 135 VAL VAL A . n 
A 1 71  ALA 71  136 136 ALA ALA A . n 
A 1 72  ALA 72  137 137 ALA ALA A . n 
A 1 73  SER 73  138 138 SER SER A . n 
A 1 74  THR 74  139 139 THR THR A . n 
A 1 75  GLY 75  140 140 GLY GLY A . n 
A 1 76  ILE 76  141 141 ILE ILE A . n 
A 1 77  ASP 77  142 142 ASP ASP A . n 
A 1 78  LEU 78  143 143 LEU LEU A . n 
A 1 79  LEU 79  144 144 LEU LEU A . n 
A 1 80  LEU 80  145 145 LEU LEU A . n 
A 1 81  LEU 81  146 146 LEU LEU A . n 
A 1 82  ASP 82  147 147 ASP ASP A . n 
A 1 83  ASP 83  148 148 ASP ASP A . n 
A 1 84  PHE 84  149 149 PHE PHE A . n 
A 1 85  LYS 85  150 150 LYS LYS A . n 
A 1 86  LEU 86  151 151 LEU LEU A . n 
A 1 87  VAL 87  152 152 VAL VAL A . n 
A 1 88  ILE 88  153 153 ILE ILE A . n 
A 1 89  ASN 89  154 154 ASN ASN A . n 
A 1 90  ASP 90  155 155 ASP ASP A . n 
A 1 91  LEU 91  156 156 LEU LEU A . n 
A 1 92  THR 92  157 157 THR THR A . n 
A 1 93  TYR 93  158 158 TYR TYR A . n 
A 1 94  HIS 94  159 159 HIS HIS A . n 
A 1 95  VAL 95  160 160 VAL VAL A . n 
A 1 96  ARG 96  161 161 ARG ARG A . n 
A 1 97  PRO 97  162 162 PRO PRO A . n 
A 1 98  PRO 98  163 163 PRO PRO A . n 
A 1 99  LYS 99  164 164 LYS LYS A . n 
A 1 100 ARG 100 165 165 ARG ARG A . n 
A 1 101 ASP 101 166 ?   ?   ?   A . n 
A 1 102 LEU 102 167 ?   ?   ?   A . n 
A 1 103 LEU 103 168 ?   ?   ?   A . n 
A 1 104 SER 104 169 ?   ?   ?   A . n 
A 1 105 HIS 105 170 ?   ?   ?   A . n 
A 1 106 GLU 106 171 ?   ?   ?   A . n 
A 1 107 ASN 107 172 ?   ?   ?   A . n 
A 1 108 ALA 108 173 ?   ?   ?   A . n 
A 1 109 ALA 109 174 ?   ?   ?   A . n 
A 1 110 THR 110 175 ?   ?   ?   A . n 
A 1 111 LEU 111 176 ?   ?   ?   A . n 
A 1 112 ASN 112 177 ?   ?   ?   A . n 
A 1 113 ASP 113 178 ?   ?   ?   A . n 
A 1 114 VAL 114 179 ?   ?   ?   A . n 
A 1 115 LYS 115 180 ?   ?   ?   A . n 
A 1 116 THR 116 181 ?   ?   ?   A . n 
A 1 117 LEU 117 182 ?   ?   ?   A . n 
A 1 118 VAL 118 183 ?   ?   ?   A . n 
A 1 119 GLN 119 184 ?   ?   ?   A . n 
A 1 120 GLN 120 185 ?   ?   ?   A . n 
A 1 121 LEU 121 186 ?   ?   ?   A . n 
A 1 122 TYR 122 187 ?   ?   ?   A . n 
A 1 123 THR 123 188 ?   ?   ?   A . n 
A 1 124 THR 124 189 ?   ?   ?   A . n 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
B 2 HOH 1   201 7   HOH HOH A . 
B 2 HOH 2   202 136 HOH HOH A . 
B 2 HOH 3   203 113 HOH HOH A . 
B 2 HOH 4   204 100 HOH HOH A . 
B 2 HOH 5   205 3   HOH HOH A . 
B 2 HOH 6   206 24  HOH HOH A . 
B 2 HOH 7   207 131 HOH HOH A . 
B 2 HOH 8   208 61  HOH HOH A . 
B 2 HOH 9   209 80  HOH HOH A . 
B 2 HOH 10  210 135 HOH HOH A . 
B 2 HOH 11  211 140 HOH HOH A . 
B 2 HOH 12  212 137 HOH HOH A . 
B 2 HOH 13  213 102 HOH HOH A . 
B 2 HOH 14  214 52  HOH HOH A . 
B 2 HOH 15  215 116 HOH HOH A . 
B 2 HOH 16  216 33  HOH HOH A . 
B 2 HOH 17  217 54  HOH HOH A . 
B 2 HOH 18  218 8   HOH HOH A . 
B 2 HOH 19  219 66  HOH HOH A . 
B 2 HOH 20  220 1   HOH HOH A . 
B 2 HOH 21  221 83  HOH HOH A . 
B 2 HOH 22  222 22  HOH HOH A . 
B 2 HOH 23  223 29  HOH HOH A . 
B 2 HOH 24  224 141 HOH HOH A . 
B 2 HOH 25  225 34  HOH HOH A . 
B 2 HOH 26  226 50  HOH HOH A . 
B 2 HOH 27  227 23  HOH HOH A . 
B 2 HOH 28  228 58  HOH HOH A . 
B 2 HOH 29  229 19  HOH HOH A . 
B 2 HOH 30  230 5   HOH HOH A . 
B 2 HOH 31  231 6   HOH HOH A . 
B 2 HOH 32  232 73  HOH HOH A . 
B 2 HOH 33  233 39  HOH HOH A . 
B 2 HOH 34  234 15  HOH HOH A . 
B 2 HOH 35  235 11  HOH HOH A . 
B 2 HOH 36  236 129 HOH HOH A . 
B 2 HOH 37  237 42  HOH HOH A . 
B 2 HOH 38  238 118 HOH HOH A . 
B 2 HOH 39  239 4   HOH HOH A . 
B 2 HOH 40  240 69  HOH HOH A . 
B 2 HOH 41  241 139 HOH HOH A . 
B 2 HOH 42  242 17  HOH HOH A . 
B 2 HOH 43  243 2   HOH HOH A . 
B 2 HOH 44  244 9   HOH HOH A . 
B 2 HOH 45  245 32  HOH HOH A . 
B 2 HOH 46  246 28  HOH HOH A . 
B 2 HOH 47  247 93  HOH HOH A . 
B 2 HOH 48  248 109 HOH HOH A . 
B 2 HOH 49  249 47  HOH HOH A . 
B 2 HOH 50  250 56  HOH HOH A . 
B 2 HOH 51  251 37  HOH HOH A . 
B 2 HOH 52  252 99  HOH HOH A . 
B 2 HOH 53  253 112 HOH HOH A . 
B 2 HOH 54  254 38  HOH HOH A . 
B 2 HOH 55  255 26  HOH HOH A . 
B 2 HOH 56  256 107 HOH HOH A . 
B 2 HOH 57  257 84  HOH HOH A . 
B 2 HOH 58  258 36  HOH HOH A . 
B 2 HOH 59  259 51  HOH HOH A . 
B 2 HOH 60  260 63  HOH HOH A . 
B 2 HOH 61  261 25  HOH HOH A . 
B 2 HOH 62  262 13  HOH HOH A . 
B 2 HOH 63  263 117 HOH HOH A . 
B 2 HOH 64  264 108 HOH HOH A . 
B 2 HOH 65  265 57  HOH HOH A . 
B 2 HOH 66  266 115 HOH HOH A . 
B 2 HOH 67  267 49  HOH HOH A . 
B 2 HOH 68  268 65  HOH HOH A . 
B 2 HOH 69  269 21  HOH HOH A . 
B 2 HOH 70  270 41  HOH HOH A . 
B 2 HOH 71  271 125 HOH HOH A . 
B 2 HOH 72  272 14  HOH HOH A . 
B 2 HOH 73  273 12  HOH HOH A . 
B 2 HOH 74  274 44  HOH HOH A . 
B 2 HOH 75  275 20  HOH HOH A . 
B 2 HOH 76  276 62  HOH HOH A . 
B 2 HOH 77  277 110 HOH HOH A . 
B 2 HOH 78  278 30  HOH HOH A . 
B 2 HOH 79  279 53  HOH HOH A . 
B 2 HOH 80  280 143 HOH HOH A . 
B 2 HOH 81  281 123 HOH HOH A . 
B 2 HOH 82  282 67  HOH HOH A . 
B 2 HOH 83  283 92  HOH HOH A . 
B 2 HOH 84  284 78  HOH HOH A . 
B 2 HOH 85  285 81  HOH HOH A . 
B 2 HOH 86  286 138 HOH HOH A . 
B 2 HOH 87  287 103 HOH HOH A . 
B 2 HOH 88  288 27  HOH HOH A . 
B 2 HOH 89  289 77  HOH HOH A . 
B 2 HOH 90  290 68  HOH HOH A . 
B 2 HOH 91  291 45  HOH HOH A . 
B 2 HOH 92  292 43  HOH HOH A . 
B 2 HOH 93  293 59  HOH HOH A . 
B 2 HOH 94  294 128 HOH HOH A . 
B 2 HOH 95  295 111 HOH HOH A . 
B 2 HOH 96  296 96  HOH HOH A . 
B 2 HOH 97  297 64  HOH HOH A . 
B 2 HOH 98  298 31  HOH HOH A . 
B 2 HOH 99  299 119 HOH HOH A . 
B 2 HOH 100 300 79  HOH HOH A . 
B 2 HOH 101 301 142 HOH HOH A . 
B 2 HOH 102 302 95  HOH HOH A . 
B 2 HOH 103 303 124 HOH HOH A . 
B 2 HOH 104 304 16  HOH HOH A . 
B 2 HOH 105 305 10  HOH HOH A . 
B 2 HOH 106 306 121 HOH HOH A . 
B 2 HOH 107 307 122 HOH HOH A . 
B 2 HOH 108 308 98  HOH HOH A . 
B 2 HOH 109 309 74  HOH HOH A . 
B 2 HOH 110 310 46  HOH HOH A . 
B 2 HOH 111 311 40  HOH HOH A . 
B 2 HOH 112 312 105 HOH HOH A . 
B 2 HOH 113 313 94  HOH HOH A . 
B 2 HOH 114 314 71  HOH HOH A . 
B 2 HOH 115 315 82  HOH HOH A . 
B 2 HOH 116 316 48  HOH HOH A . 
B 2 HOH 117 317 75  HOH HOH A . 
B 2 HOH 118 318 114 HOH HOH A . 
B 2 HOH 119 319 120 HOH HOH A . 
B 2 HOH 120 320 97  HOH HOH A . 
B 2 HOH 121 321 91  HOH HOH A . 
B 2 HOH 122 322 76  HOH HOH A . 
B 2 HOH 123 323 35  HOH HOH A . 
B 2 HOH 124 324 130 HOH HOH A . 
B 2 HOH 125 325 88  HOH HOH A . 
B 2 HOH 126 326 85  HOH HOH A . 
# 
loop_
_pdbx_unobs_or_zero_occ_atoms.id 
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num 
_pdbx_unobs_or_zero_occ_atoms.polymer_flag 
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag 
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id 
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id 
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id 
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code 
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id 
_pdbx_unobs_or_zero_occ_atoms.label_alt_id 
_pdbx_unobs_or_zero_occ_atoms.label_asym_id 
_pdbx_unobs_or_zero_occ_atoms.label_comp_id 
_pdbx_unobs_or_zero_occ_atoms.label_seq_id 
_pdbx_unobs_or_zero_occ_atoms.label_atom_id 
1  1 Y 1 A ARG 94  ? CG  ? A ARG 29 CG  
2  1 Y 1 A ARG 94  ? CD  ? A ARG 29 CD  
3  1 Y 1 A ARG 94  ? NE  ? A ARG 29 NE  
4  1 Y 1 A ARG 94  ? CZ  ? A ARG 29 CZ  
5  1 Y 1 A ARG 94  ? NH1 ? A ARG 29 NH1 
6  1 Y 1 A ARG 94  ? NH2 ? A ARG 29 NH2 
7  1 Y 1 A ARG 120 ? CG  ? A ARG 55 CG  
8  1 Y 1 A ARG 120 ? CD  ? A ARG 55 CD  
9  1 Y 1 A ARG 120 ? NE  ? A ARG 55 NE  
10 1 Y 1 A ARG 120 ? CZ  ? A ARG 55 CZ  
11 1 Y 1 A ARG 120 ? NH1 ? A ARG 55 NH1 
12 1 Y 1 A ARG 120 ? NH2 ? A ARG 55 NH2 
13 1 Y 1 A LYS 164 ? CG  ? A LYS 99 CG  
14 1 Y 1 A LYS 164 ? CD  ? A LYS 99 CD  
15 1 Y 1 A LYS 164 ? CE  ? A LYS 99 CE  
16 1 Y 1 A LYS 164 ? NZ  ? A LYS 99 NZ  
# 
_software.citation_id            ? 
_software.classification         refinement 
_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                   PHENIX 
_software.os                     ? 
_software.os_version             ? 
_software.type                   ? 
_software.version                1.19.2_4158 
_software.pdbx_ordinal           1 
# 
_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                     8URG 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     55.520 
_cell.length_a_esd                 ? 
_cell.length_b                     55.520 
_cell.length_b_esd                 ? 
_cell.length_c                     69.110 
_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                         8URG 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                170 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P 65' 
_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                   8URG 
_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             2.22 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          44.47 
_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, HANGING DROP' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              8.0 
_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    
;50 mM Imidazole (pH 8.0), 150 mM Li2So4, 30% w/v PEG3000, 4% v/v Formamide

1:2 drop ratio of protein to condition over 500 uL of 1.5 M ammonium sulfate

Equimolar ratio of MCU 72-189 and MCUb 59-159 for protein solution
;
_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                      ? 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'DECTRIS PILATUS3 6M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2022-01-13 
_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                    M 
_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   1.5212 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.current                     ? 
_diffrn_source.details                     ? 
_diffrn_source.diffrn_id                   1 
_diffrn_source.power                       ? 
_diffrn_source.size                        ? 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.target                      ? 
_diffrn_source.type                        'CLSI BEAMLINE 08B1-1' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        1.5212 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   08B1-1 
_diffrn_source.pdbx_synchrotron_site       CLSI 
# 
_reflns.B_iso_Wilson_estimate                          16 
_reflns.entry_id                                       8URG 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.63 
_reflns.d_resolution_low                               48.08 
_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                                     15144 
_reflns.observed_criterion                             ? 
_reflns.observed_criterion_F_max                       ? 
_reflns.observed_criterion_F_min                       ? 
_reflns.observed_criterion_I_max                       ? 
_reflns.observed_criterion_I_min                       ? 
_reflns.observed_criterion_sigma_F                     ? 
_reflns.observed_criterion_sigma_I                     ? 
_reflns.percent_possible_obs                           99.7 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                9.1 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          13.3 
_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                                0.087 
_reflns.pdbx_Rpim_I_all                                0.039 
_reflns.pdbx_d_opt                                     ? 
_reflns.pdbx_number_measured_all                       ? 
_reflns.pdbx_diffrn_id                                 1 
_reflns.pdbx_ordinal                                   1 
_reflns.pdbx_CC_half                                   0.998 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.078 
_reflns.pdbx_Rmerge_I_all                              ? 
_reflns.pdbx_Rsym_value                                ? 
_reflns.pdbx_CC_split_method                           ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_1                 ? 
_reflns.pdbx_aniso_diffraction_limit_2                 ? 
_reflns.pdbx_aniso_diffraction_limit_3                 ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
_reflns.pdbx_orthogonalization_convention              ? 
_reflns.pdbx_percent_possible_ellipsoidal              ? 
_reflns.pdbx_percent_possible_spherical                ? 
_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
_reflns.pdbx_percent_possible_spherical_anomalous      ? 
_reflns.pdbx_redundancy_anomalous                      ? 
_reflns.pdbx_CC_half_anomalous                         ? 
_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
_reflns.pdbx_percent_possible_anomalous                ? 
_reflns.pdbx_observed_signal_threshold                 ? 
_reflns.pdbx_signal_type                               ? 
_reflns.pdbx_signal_details                            ? 
_reflns.pdbx_signal_software_id                        ? 
# 
_reflns_shell.d_res_high                                    1.63 
_reflns_shell.d_res_low                                     1.72 
_reflns_shell.meanI_over_sigI_all                           ? 
_reflns_shell.meanI_over_sigI_obs                           1.0 
_reflns_shell.number_measured_all                           ? 
_reflns_shell.number_measured_obs                           ? 
_reflns_shell.number_possible                               ? 
_reflns_shell.number_unique_all                             ? 
_reflns_shell.number_unique_obs                             770 
_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                               7.8 
_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                               2.175 
_reflns_shell.pdbx_Rpim_I_all                               1.059 
_reflns_shell.pdbx_rejects                                  ? 
_reflns_shell.pdbx_ordinal                                  1 
_reflns_shell.pdbx_diffrn_id                                1 
_reflns_shell.pdbx_CC_half                                  0.470 
_reflns_shell.pdbx_CC_star                                  ? 
_reflns_shell.pdbx_R_split                                  ? 
_reflns_shell.percent_possible_all                          100 
_reflns_shell.Rmerge_I_all                                  ? 
_reflns_shell.Rmerge_I_obs                                  1.885 
_reflns_shell.pdbx_Rsym_value                               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal             ? 
_reflns_shell.pdbx_percent_possible_spherical               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous   ? 
_reflns_shell.pdbx_percent_possible_spherical_anomalous     ? 
_reflns_shell.pdbx_redundancy_anomalous                     ? 
_reflns_shell.pdbx_CC_half_anomalous                        ? 
_reflns_shell.pdbx_absDiff_over_sigma_anomalous             ? 
_reflns_shell.pdbx_percent_possible_anomalous               ? 
# 
_refine.aniso_B[1][1]                            ? 
_refine.aniso_B[1][2]                            ? 
_refine.aniso_B[1][3]                            ? 
_refine.aniso_B[2][2]                            ? 
_refine.aniso_B[2][3]                            ? 
_refine.aniso_B[3][3]                            ? 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               ? 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               ? 
_refine.correlation_coeff_Fo_to_Fc_free          ? 
_refine.details                                  ? 
_refine.diff_density_max                         ? 
_refine.diff_density_max_esd                     ? 
_refine.diff_density_min                         ? 
_refine.diff_density_min_esd                     ? 
_refine.diff_density_rms                         ? 
_refine.diff_density_rms_esd                     ? 
_refine.entry_id                                 8URG 
_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                            1.63 
_refine.ls_d_res_low                             48.08 
_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                     14271 
_refine.ls_number_reflns_R_free                  727 
_refine.ls_number_reflns_R_work                  ? 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    89.24 
_refine.ls_percent_reflns_R_free                 5.09 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.2003 
_refine.ls_R_factor_R_free                       0.2269 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1988 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    'FLAT BULK SOLVENT MODEL' 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_R_complete                          ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          0.00 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       ML 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.pdbx_solvent_vdw_probe_radii             1.11 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.90 
_refine.pdbx_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 28.85 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.pdbx_diffrn_id                           1 
_refine.overall_SU_B                             ? 
_refine.overall_SU_ML                            0.32 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        718 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         0 
_refine_hist.number_atoms_solvent             126 
_refine_hist.number_atoms_total               844 
_refine_hist.d_res_high                       1.63 
_refine_hist.d_res_low                        48.08 
# 
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' ? 0.010  ? 743  ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.329  ? 1016 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 14.549 ? 281  ? f_dihedral_angle_d ? ? 
'X-RAY DIFFRACTION' ? 0.085  ? 122  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.013  ? 133  ? f_plane_restr      ? ? 
# 
loop_
_refine_ls_shell.pdbx_refine_id 
_refine_ls_shell.d_res_high 
_refine_ls_shell.d_res_low 
_refine_ls_shell.number_reflns_all 
_refine_ls_shell.number_reflns_obs 
_refine_ls_shell.number_reflns_R_free 
_refine_ls_shell.number_reflns_R_work 
_refine_ls_shell.percent_reflns_obs 
_refine_ls_shell.percent_reflns_R_free 
_refine_ls_shell.R_factor_all 
_refine_ls_shell.R_factor_obs 
_refine_ls_shell.R_factor_R_free_error 
_refine_ls_shell.R_factor_R_work 
_refine_ls_shell.redundancy_reflns_all 
_refine_ls_shell.redundancy_reflns_obs 
_refine_ls_shell.wR_factor_all 
_refine_ls_shell.wR_factor_obs 
_refine_ls_shell.wR_factor_R_free 
_refine_ls_shell.wR_factor_R_work 
_refine_ls_shell.pdbx_R_complete 
_refine_ls_shell.pdbx_total_number_of_bins_used 
_refine_ls_shell.pdbx_phase_error 
_refine_ls_shell.pdbx_fsc_work 
_refine_ls_shell.pdbx_fsc_free 
_refine_ls_shell.R_factor_R_free 
'X-RAY DIFFRACTION' 1.63 1.72  . . 113 1938 64.00  . . . . 0.4465 . . . . . . . . . . . 0.4616 
'X-RAY DIFFRACTION' 1.72 1.90  . . 138 2559 85.00  . . . . 0.2757 . . . . . . . . . . . 0.3288 
'X-RAY DIFFRACTION' 1.90 2.17  . . 155 2948 97.00  . . . . 0.1989 . . . . . . . . . . . 0.2200 
'X-RAY DIFFRACTION' 2.17 2.74  . . 160 3020 100.00 . . . . 0.1803 . . . . . . . . . . . 0.2231 
'X-RAY DIFFRACTION' 2.74 48.08 . . 161 3079 100.00 . . . . 0.1686 . . . . . . . . . . . 0.1861 
# 
_struct.entry_id                     8URG 
_struct.title                        
'Human mitochondrial calcium uniporter crystal structure (residues 74-165 resolved) with lithium' 
_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        8URG 
_struct_keywords.text            'Beta-grasp fold, METAL TRANSPORT' 
_struct_keywords.pdbx_keywords   'METAL TRANSPORT' 
# 
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                    MCU_HUMAN 
_struct_ref.pdbx_db_accession          Q8NE86 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   
;SDDVTVVYQNGLPVISVRLPSRRERCQFTLKPISDSVGVFLRQLQEEDRGIDRVAIYSPDGVRVAASTGIDLLLLDDFKL
VINDLTYHVRPPKRDLLSHENAATLNDVKTLVQQLYTT
;
_struct_ref.pdbx_align_begin           72 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              8URG 
_struct_ref_seq.pdbx_strand_id                A 
_struct_ref_seq.seq_align_beg                 7 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 124 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             Q8NE86 
_struct_ref_seq.db_align_beg                  72 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  189 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       72 
_struct_ref_seq.pdbx_auth_seq_align_end       189 
# 
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 8URG GLY A 1 ? UNP Q8NE86 ? ? 'expression tag' 66 1 
1 8URG SER A 2 ? UNP Q8NE86 ? ? 'expression tag' 67 2 
1 8URG HIS A 3 ? UNP Q8NE86 ? ? 'expression tag' 68 3 
1 8URG MET A 4 ? UNP Q8NE86 ? ? 'expression tag' 69 4 
1 8URG ALA A 5 ? UNP Q8NE86 ? ? 'expression tag' 70 5 
1 8URG SER A 6 ? UNP Q8NE86 ? ? 'expression tag' 71 6 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_struct_conf.conf_type_id 
_struct_conf.id 
_struct_conf.pdbx_PDB_helix_id 
_struct_conf.beg_label_comp_id 
_struct_conf.beg_label_asym_id 
_struct_conf.beg_label_seq_id 
_struct_conf.pdbx_beg_PDB_ins_code 
_struct_conf.end_label_comp_id 
_struct_conf.end_label_asym_id 
_struct_conf.end_label_seq_id 
_struct_conf.pdbx_end_PDB_ins_code 
_struct_conf.beg_auth_comp_id 
_struct_conf.beg_auth_asym_id 
_struct_conf.beg_auth_seq_id 
_struct_conf.end_auth_comp_id 
_struct_conf.end_auth_asym_id 
_struct_conf.end_auth_seq_id 
_struct_conf.pdbx_PDB_helix_class 
_struct_conf.details 
_struct_conf.pdbx_PDB_helix_length 
HELX_P HELX_P1 AA1 SER A 42 ? ASP A 54 ? SER A 107 ASP A 119 1 ? 13 
HELX_P HELX_P2 AA2 GLY A 75 ? LEU A 80 ? GLY A 140 LEU A 145 1 ? 6  
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_sheet.id 
_struct_sheet.type 
_struct_sheet.number_strands 
_struct_sheet.details 
AA1 ? 3 ? 
AA2 ? 3 ? 
# 
loop_
_struct_sheet_order.sheet_id 
_struct_sheet_order.range_id_1 
_struct_sheet_order.range_id_2 
_struct_sheet_order.offset 
_struct_sheet_order.sense 
AA1 1 2 ? anti-parallel 
AA1 2 3 ? anti-parallel 
AA2 1 2 ? anti-parallel 
AA2 2 3 ? 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 THR A 11 ? GLN A 15 ? THR A 76  GLN A 80  
AA1 2 LEU A 18 ? VAL A 23 ? LEU A 83  VAL A 88  
AA1 3 CYS A 32 ? THR A 35 ? CYS A 97  THR A 100 
AA2 1 VAL A 60 ? TYR A 63 ? VAL A 125 TYR A 128 
AA2 2 PHE A 84 ? ILE A 88 ? PHE A 149 ILE A 153 
AA2 3 LEU A 91 ? VAL A 95 ? LEU A 156 VAL A 160 
# 
loop_
_pdbx_struct_sheet_hbond.sheet_id 
_pdbx_struct_sheet_hbond.range_id_1 
_pdbx_struct_sheet_hbond.range_id_2 
_pdbx_struct_sheet_hbond.range_1_label_atom_id 
_pdbx_struct_sheet_hbond.range_1_label_comp_id 
_pdbx_struct_sheet_hbond.range_1_label_asym_id 
_pdbx_struct_sheet_hbond.range_1_label_seq_id 
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code 
_pdbx_struct_sheet_hbond.range_1_auth_atom_id 
_pdbx_struct_sheet_hbond.range_1_auth_comp_id 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id 
_pdbx_struct_sheet_hbond.range_2_label_atom_id 
_pdbx_struct_sheet_hbond.range_2_label_comp_id 
_pdbx_struct_sheet_hbond.range_2_label_asym_id 
_pdbx_struct_sheet_hbond.range_2_label_seq_id 
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code 
_pdbx_struct_sheet_hbond.range_2_auth_atom_id 
_pdbx_struct_sheet_hbond.range_2_auth_comp_id 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id 
AA1 1 2 N GLN A 15 ? N GLN A 80  O LEU A 18 ? O LEU A 83  
AA1 2 3 N ILE A 21 ? N ILE A 86  O PHE A 34 ? O PHE A 99  
AA2 1 2 N TYR A 63 ? N TYR A 128 O LYS A 85 ? O LYS A 150 
AA2 2 3 N PHE A 84 ? N PHE A 149 O VAL A 95 ? O VAL A 160 
# 
_pdbx_entry_details.entry_id                   8URG 
_pdbx_entry_details.compound_details           ? 
_pdbx_entry_details.source_details             ? 
_pdbx_entry_details.nonpolymer_details         ? 
_pdbx_entry_details.sequence_details           ? 
_pdbx_entry_details.has_ligand_of_interest     ? 
_pdbx_entry_details.has_protein_modification   N 
# 
_pdbx_validate_close_contact.id               1 
_pdbx_validate_close_contact.PDB_model_num    1 
_pdbx_validate_close_contact.auth_atom_id_1   O 
_pdbx_validate_close_contact.auth_asym_id_1   A 
_pdbx_validate_close_contact.auth_comp_id_1   HOH 
_pdbx_validate_close_contact.auth_seq_id_1    210 
_pdbx_validate_close_contact.PDB_ins_code_1   ? 
_pdbx_validate_close_contact.label_alt_id_1   ? 
_pdbx_validate_close_contact.auth_atom_id_2   O 
_pdbx_validate_close_contact.auth_asym_id_2   A 
_pdbx_validate_close_contact.auth_comp_id_2   HOH 
_pdbx_validate_close_contact.auth_seq_id_2    264 
_pdbx_validate_close_contact.PDB_ins_code_2   ? 
_pdbx_validate_close_contact.label_alt_id_2   ? 
_pdbx_validate_close_contact.dist             2.18 
# 
_pdbx_validate_torsion.id              1 
_pdbx_validate_torsion.PDB_model_num   1 
_pdbx_validate_torsion.auth_comp_id    ASN 
_pdbx_validate_torsion.auth_asym_id    A 
_pdbx_validate_torsion.auth_seq_id     154 
_pdbx_validate_torsion.PDB_ins_code    ? 
_pdbx_validate_torsion.label_alt_id    ? 
_pdbx_validate_torsion.phi             57.81 
_pdbx_validate_torsion.psi             -121.05 
# 
_pdbx_refine_tls.id               1 
_pdbx_refine_tls.pdbx_refine_id   'X-RAY DIFFRACTION' 
_pdbx_refine_tls.details          ? 
_pdbx_refine_tls.method           refined 
_pdbx_refine_tls.origin_x         21.0179 
_pdbx_refine_tls.origin_y         6.0189 
_pdbx_refine_tls.origin_z         -4.6985 
_pdbx_refine_tls.T[1][1]          0.0415 
_pdbx_refine_tls.T[1][1]_esd      ? 
_pdbx_refine_tls.T[1][2]          -0.0027 
_pdbx_refine_tls.T[1][2]_esd      ? 
_pdbx_refine_tls.T[1][3]          -0.0006 
_pdbx_refine_tls.T[1][3]_esd      ? 
_pdbx_refine_tls.T[2][2]          0.0421 
_pdbx_refine_tls.T[2][2]_esd      ? 
_pdbx_refine_tls.T[2][3]          0.0071 
_pdbx_refine_tls.T[2][3]_esd      ? 
_pdbx_refine_tls.T[3][3]          0.0400 
_pdbx_refine_tls.T[3][3]_esd      ? 
_pdbx_refine_tls.L[1][1]          0.6111 
_pdbx_refine_tls.L[1][1]_esd      ? 
_pdbx_refine_tls.L[1][2]          -0.1171 
_pdbx_refine_tls.L[1][2]_esd      ? 
_pdbx_refine_tls.L[1][3]          0.1792 
_pdbx_refine_tls.L[1][3]_esd      ? 
_pdbx_refine_tls.L[2][2]          0.6309 
_pdbx_refine_tls.L[2][2]_esd      ? 
_pdbx_refine_tls.L[2][3]          -0.3535 
_pdbx_refine_tls.L[2][3]_esd      ? 
_pdbx_refine_tls.L[3][3]          0.3414 
_pdbx_refine_tls.L[3][3]_esd      ? 
_pdbx_refine_tls.S[1][1]          -0.0132 
_pdbx_refine_tls.S[1][1]_esd      ? 
_pdbx_refine_tls.S[1][2]          0.0317 
_pdbx_refine_tls.S[1][2]_esd      ? 
_pdbx_refine_tls.S[1][3]          -0.0112 
_pdbx_refine_tls.S[1][3]_esd      ? 
_pdbx_refine_tls.S[2][1]          0.0552 
_pdbx_refine_tls.S[2][1]_esd      ? 
_pdbx_refine_tls.S[2][2]          -0.0159 
_pdbx_refine_tls.S[2][2]_esd      ? 
_pdbx_refine_tls.S[2][3]          -0.0315 
_pdbx_refine_tls.S[2][3]_esd      ? 
_pdbx_refine_tls.S[3][1]          0.0020 
_pdbx_refine_tls.S[3][1]_esd      ? 
_pdbx_refine_tls.S[3][2]          -0.0011 
_pdbx_refine_tls.S[3][2]_esd      ? 
_pdbx_refine_tls.S[3][3]          0.0000 
_pdbx_refine_tls.S[3][3]_esd      ? 
# 
_pdbx_refine_tls_group.id                  1 
_pdbx_refine_tls_group.pdbx_refine_id      'X-RAY DIFFRACTION' 
_pdbx_refine_tls_group.refine_tls_id       1 
_pdbx_refine_tls_group.beg_label_asym_id   ? 
_pdbx_refine_tls_group.beg_label_seq_id    ? 
_pdbx_refine_tls_group.beg_auth_asym_id    ? 
_pdbx_refine_tls_group.beg_auth_seq_id     ? 
_pdbx_refine_tls_group.beg_PDB_ins_code    ? 
_pdbx_refine_tls_group.end_label_asym_id   ? 
_pdbx_refine_tls_group.end_label_seq_id    ? 
_pdbx_refine_tls_group.end_auth_asym_id    ? 
_pdbx_refine_tls_group.end_auth_seq_id     ? 
_pdbx_refine_tls_group.end_PDB_ins_code    ? 
_pdbx_refine_tls_group.selection           ? 
_pdbx_refine_tls_group.selection_details   all 
# 
_pdbx_distant_solvent_atoms.id                                1 
_pdbx_distant_solvent_atoms.PDB_model_num                     1 
_pdbx_distant_solvent_atoms.auth_atom_id                      O 
_pdbx_distant_solvent_atoms.label_alt_id                      ? 
_pdbx_distant_solvent_atoms.auth_asym_id                      A 
_pdbx_distant_solvent_atoms.auth_comp_id                      HOH 
_pdbx_distant_solvent_atoms.auth_seq_id                       326 
_pdbx_distant_solvent_atoms.PDB_ins_code                      ? 
_pdbx_distant_solvent_atoms.neighbor_macromolecule_distance   5.82 
_pdbx_distant_solvent_atoms.neighbor_ligand_distance          . 
# 
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 66  ? A GLY 1   
2  1 Y 1 A SER 67  ? A SER 2   
3  1 Y 1 A HIS 68  ? A HIS 3   
4  1 Y 1 A MET 69  ? A MET 4   
5  1 Y 1 A ALA 70  ? A ALA 5   
6  1 Y 1 A SER 71  ? A SER 6   
7  1 Y 1 A SER 72  ? A SER 7   
8  1 Y 1 A ASP 73  ? A ASP 8   
9  1 Y 1 A ASP 166 ? A ASP 101 
10 1 Y 1 A LEU 167 ? A LEU 102 
11 1 Y 1 A LEU 168 ? A LEU 103 
12 1 Y 1 A SER 169 ? A SER 104 
13 1 Y 1 A HIS 170 ? A HIS 105 
14 1 Y 1 A GLU 171 ? A GLU 106 
15 1 Y 1 A ASN 172 ? A ASN 107 
16 1 Y 1 A ALA 173 ? A ALA 108 
17 1 Y 1 A ALA 174 ? A ALA 109 
18 1 Y 1 A THR 175 ? A THR 110 
19 1 Y 1 A LEU 176 ? A LEU 111 
20 1 Y 1 A ASN 177 ? A ASN 112 
21 1 Y 1 A ASP 178 ? A ASP 113 
22 1 Y 1 A VAL 179 ? A VAL 114 
23 1 Y 1 A LYS 180 ? A LYS 115 
24 1 Y 1 A THR 181 ? A THR 116 
25 1 Y 1 A LEU 182 ? A LEU 117 
26 1 Y 1 A VAL 183 ? A VAL 118 
27 1 Y 1 A GLN 184 ? A GLN 119 
28 1 Y 1 A GLN 185 ? A GLN 120 
29 1 Y 1 A LEU 186 ? A LEU 121 
30 1 Y 1 A TYR 187 ? A TYR 122 
31 1 Y 1 A THR 188 ? A THR 123 
32 1 Y 1 A THR 189 ? A THR 124 
# 
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 
ALA N    N N N 1   
ALA CA   C N S 2   
ALA C    C N N 3   
ALA O    O N N 4   
ALA CB   C N N 5   
ALA OXT  O N N 6   
ALA H    H N N 7   
ALA H2   H N N 8   
ALA HA   H N N 9   
ALA HB1  H N N 10  
ALA HB2  H N N 11  
ALA HB3  H N N 12  
ALA HXT  H N N 13  
ARG N    N N N 14  
ARG CA   C N S 15  
ARG C    C N N 16  
ARG O    O N N 17  
ARG CB   C N N 18  
ARG CG   C N N 19  
ARG CD   C N N 20  
ARG NE   N N N 21  
ARG CZ   C N N 22  
ARG NH1  N N N 23  
ARG NH2  N N N 24  
ARG OXT  O N N 25  
ARG H    H N N 26  
ARG H2   H N N 27  
ARG HA   H N N 28  
ARG HB2  H N N 29  
ARG HB3  H N N 30  
ARG HG2  H N N 31  
ARG HG3  H N N 32  
ARG HD2  H N N 33  
ARG HD3  H N N 34  
ARG HE   H N N 35  
ARG HH11 H N N 36  
ARG HH12 H N N 37  
ARG HH21 H N N 38  
ARG HH22 H N N 39  
ARG HXT  H N N 40  
ASN N    N N N 41  
ASN CA   C N S 42  
ASN C    C N N 43  
ASN O    O N N 44  
ASN CB   C N N 45  
ASN CG   C N N 46  
ASN OD1  O N N 47  
ASN ND2  N N N 48  
ASN OXT  O N N 49  
ASN H    H N N 50  
ASN H2   H N N 51  
ASN HA   H N N 52  
ASN HB2  H N N 53  
ASN HB3  H N N 54  
ASN HD21 H N N 55  
ASN HD22 H N N 56  
ASN HXT  H N N 57  
ASP N    N N N 58  
ASP CA   C N S 59  
ASP C    C N N 60  
ASP O    O N N 61  
ASP CB   C N N 62  
ASP CG   C N N 63  
ASP OD1  O N N 64  
ASP OD2  O N N 65  
ASP OXT  O N N 66  
ASP H    H N N 67  
ASP H2   H N N 68  
ASP HA   H N N 69  
ASP HB2  H N N 70  
ASP HB3  H N N 71  
ASP HD2  H N N 72  
ASP HXT  H N N 73  
CYS N    N N N 74  
CYS CA   C N R 75  
CYS C    C N N 76  
CYS O    O N N 77  
CYS CB   C N N 78  
CYS SG   S N N 79  
CYS OXT  O N N 80  
CYS H    H N N 81  
CYS H2   H N N 82  
CYS HA   H N N 83  
CYS HB2  H N N 84  
CYS HB3  H N N 85  
CYS HG   H N N 86  
CYS HXT  H N N 87  
GLN N    N N N 88  
GLN CA   C N S 89  
GLN C    C N N 90  
GLN O    O N N 91  
GLN CB   C N N 92  
GLN CG   C N N 93  
GLN CD   C N N 94  
GLN OE1  O N N 95  
GLN NE2  N N N 96  
GLN OXT  O N N 97  
GLN H    H N N 98  
GLN H2   H N N 99  
GLN HA   H N N 100 
GLN HB2  H N N 101 
GLN HB3  H N N 102 
GLN HG2  H N N 103 
GLN HG3  H N N 104 
GLN HE21 H N N 105 
GLN HE22 H N N 106 
GLN HXT  H N N 107 
GLU N    N N N 108 
GLU CA   C N S 109 
GLU C    C N N 110 
GLU O    O N N 111 
GLU CB   C N N 112 
GLU CG   C N N 113 
GLU CD   C N N 114 
GLU OE1  O N N 115 
GLU OE2  O N N 116 
GLU OXT  O N N 117 
GLU H    H N N 118 
GLU H2   H N N 119 
GLU HA   H N N 120 
GLU HB2  H N N 121 
GLU HB3  H N N 122 
GLU HG2  H N N 123 
GLU HG3  H N N 124 
GLU HE2  H N N 125 
GLU HXT  H N N 126 
GLY N    N N N 127 
GLY CA   C N N 128 
GLY C    C N N 129 
GLY O    O N N 130 
GLY OXT  O N N 131 
GLY H    H N N 132 
GLY H2   H N N 133 
GLY HA2  H N N 134 
GLY HA3  H N N 135 
GLY HXT  H N N 136 
HIS N    N N N 137 
HIS CA   C N S 138 
HIS C    C N N 139 
HIS O    O N N 140 
HIS CB   C N N 141 
HIS CG   C Y N 142 
HIS ND1  N Y N 143 
HIS CD2  C Y N 144 
HIS CE1  C Y N 145 
HIS NE2  N Y N 146 
HIS OXT  O N N 147 
HIS H    H N N 148 
HIS H2   H N N 149 
HIS HA   H N N 150 
HIS HB2  H N N 151 
HIS HB3  H N N 152 
HIS HD1  H N N 153 
HIS HD2  H N N 154 
HIS HE1  H N N 155 
HIS HE2  H N N 156 
HIS HXT  H N N 157 
HOH O    O N N 158 
HOH H1   H N N 159 
HOH H2   H N N 160 
ILE N    N N N 161 
ILE CA   C N S 162 
ILE C    C N N 163 
ILE O    O N N 164 
ILE CB   C N S 165 
ILE CG1  C N N 166 
ILE CG2  C N N 167 
ILE CD1  C N N 168 
ILE OXT  O N N 169 
ILE H    H N N 170 
ILE H2   H N N 171 
ILE HA   H N N 172 
ILE HB   H N N 173 
ILE HG12 H N N 174 
ILE HG13 H N N 175 
ILE HG21 H N N 176 
ILE HG22 H N N 177 
ILE HG23 H N N 178 
ILE HD11 H N N 179 
ILE HD12 H N N 180 
ILE HD13 H N N 181 
ILE HXT  H N N 182 
LEU N    N N N 183 
LEU CA   C N S 184 
LEU C    C N N 185 
LEU O    O N N 186 
LEU CB   C N N 187 
LEU CG   C N N 188 
LEU CD1  C N N 189 
LEU CD2  C N N 190 
LEU OXT  O N N 191 
LEU H    H N N 192 
LEU H2   H N N 193 
LEU HA   H N N 194 
LEU HB2  H N N 195 
LEU HB3  H N N 196 
LEU HG   H N N 197 
LEU HD11 H N N 198 
LEU HD12 H N N 199 
LEU HD13 H N N 200 
LEU HD21 H N N 201 
LEU HD22 H N N 202 
LEU HD23 H N N 203 
LEU HXT  H N N 204 
LYS N    N N N 205 
LYS CA   C N S 206 
LYS C    C N N 207 
LYS O    O N N 208 
LYS CB   C N N 209 
LYS CG   C N N 210 
LYS CD   C N N 211 
LYS CE   C N N 212 
LYS NZ   N N N 213 
LYS OXT  O N N 214 
LYS H    H N N 215 
LYS H2   H N N 216 
LYS HA   H N N 217 
LYS HB2  H N N 218 
LYS HB3  H N N 219 
LYS HG2  H N N 220 
LYS HG3  H N N 221 
LYS HD2  H N N 222 
LYS HD3  H N N 223 
LYS HE2  H N N 224 
LYS HE3  H N N 225 
LYS HZ1  H N N 226 
LYS HZ2  H N N 227 
LYS HZ3  H N N 228 
LYS HXT  H N N 229 
MET N    N N N 230 
MET CA   C N S 231 
MET C    C N N 232 
MET O    O N N 233 
MET CB   C N N 234 
MET CG   C N N 235 
MET SD   S N N 236 
MET CE   C N N 237 
MET OXT  O N N 238 
MET H    H N N 239 
MET H2   H N N 240 
MET HA   H N N 241 
MET HB2  H N N 242 
MET HB3  H N N 243 
MET HG2  H N N 244 
MET HG3  H N N 245 
MET HE1  H N N 246 
MET HE2  H N N 247 
MET HE3  H N N 248 
MET HXT  H N N 249 
PHE N    N N N 250 
PHE CA   C N S 251 
PHE C    C N N 252 
PHE O    O N N 253 
PHE CB   C N N 254 
PHE CG   C Y N 255 
PHE CD1  C Y N 256 
PHE CD2  C Y N 257 
PHE CE1  C Y N 258 
PHE CE2  C Y N 259 
PHE CZ   C Y N 260 
PHE OXT  O N N 261 
PHE H    H N N 262 
PHE H2   H N N 263 
PHE HA   H N N 264 
PHE HB2  H N N 265 
PHE HB3  H N N 266 
PHE HD1  H N N 267 
PHE HD2  H N N 268 
PHE HE1  H N N 269 
PHE HE2  H N N 270 
PHE HZ   H N N 271 
PHE HXT  H N N 272 
PRO N    N N N 273 
PRO CA   C N S 274 
PRO C    C N N 275 
PRO O    O N N 276 
PRO CB   C N N 277 
PRO CG   C N N 278 
PRO CD   C N N 279 
PRO OXT  O N N 280 
PRO H    H N N 281 
PRO HA   H N N 282 
PRO HB2  H N N 283 
PRO HB3  H N N 284 
PRO HG2  H N N 285 
PRO HG3  H N N 286 
PRO HD2  H N N 287 
PRO HD3  H N N 288 
PRO HXT  H N N 289 
SER N    N N N 290 
SER CA   C N S 291 
SER C    C N N 292 
SER O    O N N 293 
SER CB   C N N 294 
SER OG   O N N 295 
SER OXT  O N N 296 
SER H    H N N 297 
SER H2   H N N 298 
SER HA   H N N 299 
SER HB2  H N N 300 
SER HB3  H N N 301 
SER HG   H N N 302 
SER HXT  H N N 303 
THR N    N N N 304 
THR CA   C N S 305 
THR C    C N N 306 
THR O    O N N 307 
THR CB   C N R 308 
THR OG1  O N N 309 
THR CG2  C N N 310 
THR OXT  O N N 311 
THR H    H N N 312 
THR H2   H N N 313 
THR HA   H N N 314 
THR HB   H N N 315 
THR HG1  H N N 316 
THR HG21 H N N 317 
THR HG22 H N N 318 
THR HG23 H N N 319 
THR HXT  H N N 320 
TYR N    N N N 321 
TYR CA   C N S 322 
TYR C    C N N 323 
TYR O    O N N 324 
TYR CB   C N N 325 
TYR CG   C Y N 326 
TYR CD1  C Y N 327 
TYR CD2  C Y N 328 
TYR CE1  C Y N 329 
TYR CE2  C Y N 330 
TYR CZ   C Y N 331 
TYR OH   O N N 332 
TYR OXT  O N N 333 
TYR H    H N N 334 
TYR H2   H N N 335 
TYR HA   H N N 336 
TYR HB2  H N N 337 
TYR HB3  H N N 338 
TYR HD1  H N N 339 
TYR HD2  H N N 340 
TYR HE1  H N N 341 
TYR HE2  H N N 342 
TYR HH   H N N 343 
TYR HXT  H N N 344 
VAL N    N N N 345 
VAL CA   C N S 346 
VAL C    C N N 347 
VAL O    O N N 348 
VAL CB   C N N 349 
VAL CG1  C N N 350 
VAL CG2  C N N 351 
VAL OXT  O N N 352 
VAL H    H N N 353 
VAL H2   H N N 354 
VAL HA   H N N 355 
VAL HB   H N N 356 
VAL HG11 H N N 357 
VAL HG12 H N N 358 
VAL HG13 H N N 359 
VAL HG21 H N N 360 
VAL HG22 H N N 361 
VAL HG23 H N N 362 
VAL HXT  H N N 363 
# 
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 
ALA N   CA   sing N N 1   
ALA N   H    sing N N 2   
ALA N   H2   sing N N 3   
ALA CA  C    sing N N 4   
ALA CA  CB   sing N N 5   
ALA CA  HA   sing N N 6   
ALA C   O    doub N N 7   
ALA C   OXT  sing N N 8   
ALA CB  HB1  sing N N 9   
ALA CB  HB2  sing N N 10  
ALA CB  HB3  sing N N 11  
ALA OXT HXT  sing N N 12  
ARG N   CA   sing N N 13  
ARG N   H    sing N N 14  
ARG N   H2   sing N N 15  
ARG CA  C    sing N N 16  
ARG CA  CB   sing N N 17  
ARG CA  HA   sing N N 18  
ARG C   O    doub N N 19  
ARG C   OXT  sing N N 20  
ARG CB  CG   sing N N 21  
ARG CB  HB2  sing N N 22  
ARG CB  HB3  sing N N 23  
ARG CG  CD   sing N N 24  
ARG CG  HG2  sing N N 25  
ARG CG  HG3  sing N N 26  
ARG CD  NE   sing N N 27  
ARG CD  HD2  sing N N 28  
ARG CD  HD3  sing N N 29  
ARG NE  CZ   sing N N 30  
ARG NE  HE   sing N N 31  
ARG CZ  NH1  sing N N 32  
ARG CZ  NH2  doub N N 33  
ARG NH1 HH11 sing N N 34  
ARG NH1 HH12 sing N N 35  
ARG NH2 HH21 sing N N 36  
ARG NH2 HH22 sing N N 37  
ARG OXT HXT  sing N N 38  
ASN N   CA   sing N N 39  
ASN N   H    sing N N 40  
ASN N   H2   sing N N 41  
ASN CA  C    sing N N 42  
ASN CA  CB   sing N N 43  
ASN CA  HA   sing N N 44  
ASN C   O    doub N N 45  
ASN C   OXT  sing N N 46  
ASN CB  CG   sing N N 47  
ASN CB  HB2  sing N N 48  
ASN CB  HB3  sing N N 49  
ASN CG  OD1  doub N N 50  
ASN CG  ND2  sing N N 51  
ASN ND2 HD21 sing N N 52  
ASN ND2 HD22 sing N N 53  
ASN OXT HXT  sing N N 54  
ASP N   CA   sing N N 55  
ASP N   H    sing N N 56  
ASP N   H2   sing N N 57  
ASP CA  C    sing N N 58  
ASP CA  CB   sing N N 59  
ASP CA  HA   sing N N 60  
ASP C   O    doub N N 61  
ASP C   OXT  sing N N 62  
ASP CB  CG   sing N N 63  
ASP CB  HB2  sing N N 64  
ASP CB  HB3  sing N N 65  
ASP CG  OD1  doub N N 66  
ASP CG  OD2  sing N N 67  
ASP OD2 HD2  sing N N 68  
ASP OXT HXT  sing N N 69  
CYS N   CA   sing N N 70  
CYS N   H    sing N N 71  
CYS N   H2   sing N N 72  
CYS CA  C    sing N N 73  
CYS CA  CB   sing N N 74  
CYS CA  HA   sing N N 75  
CYS C   O    doub N N 76  
CYS C   OXT  sing N N 77  
CYS CB  SG   sing N N 78  
CYS CB  HB2  sing N N 79  
CYS CB  HB3  sing N N 80  
CYS SG  HG   sing N N 81  
CYS OXT HXT  sing N N 82  
GLN N   CA   sing N N 83  
GLN N   H    sing N N 84  
GLN N   H2   sing N N 85  
GLN CA  C    sing N N 86  
GLN CA  CB   sing N N 87  
GLN CA  HA   sing N N 88  
GLN C   O    doub N N 89  
GLN C   OXT  sing N N 90  
GLN CB  CG   sing N N 91  
GLN CB  HB2  sing N N 92  
GLN CB  HB3  sing N N 93  
GLN CG  CD   sing N N 94  
GLN CG  HG2  sing N N 95  
GLN CG  HG3  sing N N 96  
GLN CD  OE1  doub N N 97  
GLN CD  NE2  sing N N 98  
GLN NE2 HE21 sing N N 99  
GLN NE2 HE22 sing N N 100 
GLN OXT HXT  sing N N 101 
GLU N   CA   sing N N 102 
GLU N   H    sing N N 103 
GLU N   H2   sing N N 104 
GLU CA  C    sing N N 105 
GLU CA  CB   sing N N 106 
GLU CA  HA   sing N N 107 
GLU C   O    doub N N 108 
GLU C   OXT  sing N N 109 
GLU CB  CG   sing N N 110 
GLU CB  HB2  sing N N 111 
GLU CB  HB3  sing N N 112 
GLU CG  CD   sing N N 113 
GLU CG  HG2  sing N N 114 
GLU CG  HG3  sing N N 115 
GLU CD  OE1  doub N N 116 
GLU CD  OE2  sing N N 117 
GLU OE2 HE2  sing N N 118 
GLU OXT HXT  sing N N 119 
GLY N   CA   sing N N 120 
GLY N   H    sing N N 121 
GLY N   H2   sing N N 122 
GLY CA  C    sing N N 123 
GLY CA  HA2  sing N N 124 
GLY CA  HA3  sing N N 125 
GLY C   O    doub N N 126 
GLY C   OXT  sing N N 127 
GLY OXT HXT  sing N N 128 
HIS N   CA   sing N N 129 
HIS N   H    sing N N 130 
HIS N   H2   sing N N 131 
HIS CA  C    sing N N 132 
HIS CA  CB   sing N N 133 
HIS CA  HA   sing N N 134 
HIS C   O    doub N N 135 
HIS C   OXT  sing N N 136 
HIS CB  CG   sing N N 137 
HIS CB  HB2  sing N N 138 
HIS CB  HB3  sing N N 139 
HIS CG  ND1  sing Y N 140 
HIS CG  CD2  doub Y N 141 
HIS ND1 CE1  doub Y N 142 
HIS ND1 HD1  sing N N 143 
HIS CD2 NE2  sing Y N 144 
HIS CD2 HD2  sing N N 145 
HIS CE1 NE2  sing Y N 146 
HIS CE1 HE1  sing N N 147 
HIS NE2 HE2  sing N N 148 
HIS OXT HXT  sing N N 149 
HOH O   H1   sing N N 150 
HOH O   H2   sing N N 151 
ILE N   CA   sing N N 152 
ILE N   H    sing N N 153 
ILE N   H2   sing N N 154 
ILE CA  C    sing N N 155 
ILE CA  CB   sing N N 156 
ILE CA  HA   sing N N 157 
ILE C   O    doub N N 158 
ILE C   OXT  sing N N 159 
ILE CB  CG1  sing N N 160 
ILE CB  CG2  sing N N 161 
ILE CB  HB   sing N N 162 
ILE CG1 CD1  sing N N 163 
ILE CG1 HG12 sing N N 164 
ILE CG1 HG13 sing N N 165 
ILE CG2 HG21 sing N N 166 
ILE CG2 HG22 sing N N 167 
ILE CG2 HG23 sing N N 168 
ILE CD1 HD11 sing N N 169 
ILE CD1 HD12 sing N N 170 
ILE CD1 HD13 sing N N 171 
ILE OXT HXT  sing N N 172 
LEU N   CA   sing N N 173 
LEU N   H    sing N N 174 
LEU N   H2   sing N N 175 
LEU CA  C    sing N N 176 
LEU CA  CB   sing N N 177 
LEU CA  HA   sing N N 178 
LEU C   O    doub N N 179 
LEU C   OXT  sing N N 180 
LEU CB  CG   sing N N 181 
LEU CB  HB2  sing N N 182 
LEU CB  HB3  sing N N 183 
LEU CG  CD1  sing N N 184 
LEU CG  CD2  sing N N 185 
LEU CG  HG   sing N N 186 
LEU CD1 HD11 sing N N 187 
LEU CD1 HD12 sing N N 188 
LEU CD1 HD13 sing N N 189 
LEU CD2 HD21 sing N N 190 
LEU CD2 HD22 sing N N 191 
LEU CD2 HD23 sing N N 192 
LEU OXT HXT  sing N N 193 
LYS N   CA   sing N N 194 
LYS N   H    sing N N 195 
LYS N   H2   sing N N 196 
LYS CA  C    sing N N 197 
LYS CA  CB   sing N N 198 
LYS CA  HA   sing N N 199 
LYS C   O    doub N N 200 
LYS C   OXT  sing N N 201 
LYS CB  CG   sing N N 202 
LYS CB  HB2  sing N N 203 
LYS CB  HB3  sing N N 204 
LYS CG  CD   sing N N 205 
LYS CG  HG2  sing N N 206 
LYS CG  HG3  sing N N 207 
LYS CD  CE   sing N N 208 
LYS CD  HD2  sing N N 209 
LYS CD  HD3  sing N N 210 
LYS CE  NZ   sing N N 211 
LYS CE  HE2  sing N N 212 
LYS CE  HE3  sing N N 213 
LYS NZ  HZ1  sing N N 214 
LYS NZ  HZ2  sing N N 215 
LYS NZ  HZ3  sing N N 216 
LYS OXT HXT  sing N N 217 
MET N   CA   sing N N 218 
MET N   H    sing N N 219 
MET N   H2   sing N N 220 
MET CA  C    sing N N 221 
MET CA  CB   sing N N 222 
MET CA  HA   sing N N 223 
MET C   O    doub N N 224 
MET C   OXT  sing N N 225 
MET CB  CG   sing N N 226 
MET CB  HB2  sing N N 227 
MET CB  HB3  sing N N 228 
MET CG  SD   sing N N 229 
MET CG  HG2  sing N N 230 
MET CG  HG3  sing N N 231 
MET SD  CE   sing N N 232 
MET CE  HE1  sing N N 233 
MET CE  HE2  sing N N 234 
MET CE  HE3  sing N N 235 
MET OXT HXT  sing N N 236 
PHE N   CA   sing N N 237 
PHE N   H    sing N N 238 
PHE N   H2   sing N N 239 
PHE CA  C    sing N N 240 
PHE CA  CB   sing N N 241 
PHE CA  HA   sing N N 242 
PHE C   O    doub N N 243 
PHE C   OXT  sing N N 244 
PHE CB  CG   sing N N 245 
PHE CB  HB2  sing N N 246 
PHE CB  HB3  sing N N 247 
PHE CG  CD1  doub Y N 248 
PHE CG  CD2  sing Y N 249 
PHE CD1 CE1  sing Y N 250 
PHE CD1 HD1  sing N N 251 
PHE CD2 CE2  doub Y N 252 
PHE CD2 HD2  sing N N 253 
PHE CE1 CZ   doub Y N 254 
PHE CE1 HE1  sing N N 255 
PHE CE2 CZ   sing Y N 256 
PHE CE2 HE2  sing N N 257 
PHE CZ  HZ   sing N N 258 
PHE OXT HXT  sing N N 259 
PRO N   CA   sing N N 260 
PRO N   CD   sing N N 261 
PRO N   H    sing N N 262 
PRO CA  C    sing N N 263 
PRO CA  CB   sing N N 264 
PRO CA  HA   sing N N 265 
PRO C   O    doub N N 266 
PRO C   OXT  sing N N 267 
PRO CB  CG   sing N N 268 
PRO CB  HB2  sing N N 269 
PRO CB  HB3  sing N N 270 
PRO CG  CD   sing N N 271 
PRO CG  HG2  sing N N 272 
PRO CG  HG3  sing N N 273 
PRO CD  HD2  sing N N 274 
PRO CD  HD3  sing N N 275 
PRO OXT HXT  sing N N 276 
SER N   CA   sing N N 277 
SER N   H    sing N N 278 
SER N   H2   sing N N 279 
SER CA  C    sing N N 280 
SER CA  CB   sing N N 281 
SER CA  HA   sing N N 282 
SER C   O    doub N N 283 
SER C   OXT  sing N N 284 
SER CB  OG   sing N N 285 
SER CB  HB2  sing N N 286 
SER CB  HB3  sing N N 287 
SER OG  HG   sing N N 288 
SER OXT HXT  sing N N 289 
THR N   CA   sing N N 290 
THR N   H    sing N N 291 
THR N   H2   sing N N 292 
THR CA  C    sing N N 293 
THR CA  CB   sing N N 294 
THR CA  HA   sing N N 295 
THR C   O    doub N N 296 
THR C   OXT  sing N N 297 
THR CB  OG1  sing N N 298 
THR CB  CG2  sing N N 299 
THR CB  HB   sing N N 300 
THR OG1 HG1  sing N N 301 
THR CG2 HG21 sing N N 302 
THR CG2 HG22 sing N N 303 
THR CG2 HG23 sing N N 304 
THR OXT HXT  sing N N 305 
TYR N   CA   sing N N 306 
TYR N   H    sing N N 307 
TYR N   H2   sing N N 308 
TYR CA  C    sing N N 309 
TYR CA  CB   sing N N 310 
TYR CA  HA   sing N N 311 
TYR C   O    doub N N 312 
TYR C   OXT  sing N N 313 
TYR CB  CG   sing N N 314 
TYR CB  HB2  sing N N 315 
TYR CB  HB3  sing N N 316 
TYR CG  CD1  doub Y N 317 
TYR CG  CD2  sing Y N 318 
TYR CD1 CE1  sing Y N 319 
TYR CD1 HD1  sing N N 320 
TYR CD2 CE2  doub Y N 321 
TYR CD2 HD2  sing N N 322 
TYR CE1 CZ   doub Y N 323 
TYR CE1 HE1  sing N N 324 
TYR CE2 CZ   sing Y N 325 
TYR CE2 HE2  sing N N 326 
TYR CZ  OH   sing N N 327 
TYR OH  HH   sing N N 328 
TYR OXT HXT  sing N N 329 
VAL N   CA   sing N N 330 
VAL N   H    sing N N 331 
VAL N   H2   sing N N 332 
VAL CA  C    sing N N 333 
VAL CA  CB   sing N N 334 
VAL CA  HA   sing N N 335 
VAL C   O    doub N N 336 
VAL C   OXT  sing N N 337 
VAL CB  CG1  sing N N 338 
VAL CB  CG2  sing N N 339 
VAL CB  HB   sing N N 340 
VAL CG1 HG11 sing N N 341 
VAL CG1 HG12 sing N N 342 
VAL CG1 HG13 sing N N 343 
VAL CG2 HG21 sing N N 344 
VAL CG2 HG22 sing N N 345 
VAL CG2 HG23 sing N N 346 
VAL OXT HXT  sing N N 347 
# 
_pdbx_audit_support.funding_organization   'Canadian Institutes of Health Research (CIHR)' 
_pdbx_audit_support.country                Canada 
_pdbx_audit_support.grant_number           438225 
_pdbx_audit_support.ordinal                1 
# 
_pdbx_initial_refinement_model.id               1 
_pdbx_initial_refinement_model.entity_id_list   1 
_pdbx_initial_refinement_model.type             'experimental model' 
_pdbx_initial_refinement_model.source_name      PDB 
_pdbx_initial_refinement_model.accession_code   5KUG 
_pdbx_initial_refinement_model.details          ? 
# 
_atom_sites.entry_id                    8URG 
_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]   0.018012 
_atom_sites.fract_transf_matrix[1][2]   0.010399 
_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]   0.020798 
_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]   0.014470 
_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   . ASP A 1 9   ? 30.754 12.583  -4.144  1.00 33.62 ? 74  ASP A N   1 
ATOM   2   C CA  . ASP A 1 9   ? 30.070 12.843  -5.433  1.00 29.61 ? 74  ASP A CA  1 
ATOM   3   C C   . ASP A 1 9   ? 28.584 12.437  -5.354  1.00 26.26 ? 74  ASP A C   1 
ATOM   4   O O   . ASP A 1 9   ? 27.805 13.171  -5.942  1.00 32.90 ? 74  ASP A O   1 
ATOM   5   C CB  . ASP A 1 9   ? 30.833 12.274  -6.626  1.00 36.41 ? 74  ASP A CB  1 
ATOM   6   C CG  . ASP A 1 9   ? 31.292 13.335  -7.610  1.00 51.62 ? 74  ASP A CG  1 
ATOM   7   O OD1 . ASP A 1 9   ? 31.057 14.523  -7.336  1.00 58.30 ? 74  ASP A OD1 1 
ATOM   8   O OD2 . ASP A 1 9   ? 31.878 12.962  -8.644  1.00 53.02 ? 74  ASP A OD2 1 
ATOM   9   N N   . VAL A 1 10  ? 28.195 11.350  -4.657  1.00 19.93 ? 75  VAL A N   1 
ATOM   10  C CA  . VAL A 1 10  ? 26.739 11.145  -4.597  1.00 15.96 ? 75  VAL A CA  1 
ATOM   11  C C   . VAL A 1 10  ? 26.317 11.679  -3.229  1.00 22.70 ? 75  VAL A C   1 
ATOM   12  O O   . VAL A 1 10  ? 26.917 11.266  -2.238  1.00 22.42 ? 75  VAL A O   1 
ATOM   13  C CB  . VAL A 1 10  ? 26.419 9.658   -4.798  1.00 18.09 ? 75  VAL A CB  1 
ATOM   14  C CG1 . VAL A 1 10  ? 24.967 9.355   -4.467  1.00 17.05 ? 75  VAL A CG1 1 
ATOM   15  C CG2 . VAL A 1 10  ? 26.763 9.204   -6.205  1.00 15.31 ? 75  VAL A CG2 1 
ATOM   16  N N   . THR A 1 11  ? 25.361 12.597  -3.204  1.00 15.00 ? 76  THR A N   1 
ATOM   17  C CA  . THR A 1 11  ? 24.859 13.182  -1.968  1.00 18.01 ? 76  THR A CA  1 
ATOM   18  C C   . THR A 1 11  ? 23.417 12.772  -1.703  1.00 18.09 ? 76  THR A C   1 
ATOM   19  O O   . THR A 1 11  ? 22.648 12.491  -2.629  1.00 13.77 ? 76  THR A O   1 
ATOM   20  C CB  . THR A 1 11  ? 24.951 14.719  -1.986  1.00 17.94 ? 76  THR A CB  1 
ATOM   21  O OG1 . THR A 1 11  ? 24.083 15.253  -3.006  1.00 17.66 ? 76  THR A OG1 1 
ATOM   22  C CG2 . THR A 1 11  ? 26.378 15.176  -2.209  1.00 21.86 ? 76  THR A CG2 1 
ATOM   23  N N   . VAL A 1 12  ? 23.062 12.744  -0.417  1.00 15.67 ? 77  VAL A N   1 
ATOM   24  C CA  . VAL A 1 12  ? 21.687 12.545  0.027   1.00 15.61 ? 77  VAL A CA  1 
ATOM   25  C C   . VAL A 1 12  ? 21.340 13.742  0.900   1.00 19.60 ? 77  VAL A C   1 
ATOM   26  O O   . VAL A 1 12  ? 22.014 13.999  1.904   1.00 14.38 ? 77  VAL A O   1 
ATOM   27  C CB  . VAL A 1 12  ? 21.500 11.233  0.809   1.00 16.55 ? 77  VAL A CB  1 
ATOM   28  C CG1 . VAL A 1 12  ? 20.063 11.113  1.302   1.00 17.64 ? 77  VAL A CG1 1 
ATOM   29  C CG2 . VAL A 1 12  ? 21.927 10.021  -0.012  1.00 14.82 ? 77  VAL A CG2 1 
ATOM   30  N N   . VAL A 1 13  ? 20.319 14.490  0.499   1.00 14.09 ? 78  VAL A N   1 
ATOM   31  C CA  . VAL A 1 13  ? 19.857 15.667  1.221   1.00 12.51 ? 78  VAL A CA  1 
ATOM   32  C C   . VAL A 1 13  ? 18.343 15.587  1.312   1.00 15.03 ? 78  VAL A C   1 
ATOM   33  O O   . VAL A 1 13  ? 17.672 15.325  0.308   1.00 15.57 ? 78  VAL A O   1 
ATOM   34  C CB  . VAL A 1 13  ? 20.288 16.973  0.518   1.00 16.54 ? 78  VAL A CB  1 
ATOM   35  C CG1 . VAL A 1 13  ? 19.768 18.173  1.273   1.00 16.13 ? 78  VAL A CG1 1 
ATOM   36  C CG2 . VAL A 1 13  ? 21.811 17.034  0.385   1.00 14.08 ? 78  VAL A CG2 1 
ATOM   37  N N   . TYR A 1 14  ? 17.802 15.790  2.512   1.00 13.52 ? 79  TYR A N   1 
ATOM   38  C CA  . TYR A 1 14  ? 16.357 15.775  2.665   1.00 14.03 ? 79  TYR A CA  1 
ATOM   39  C C   . TYR A 1 14  ? 15.808 17.146  2.293   1.00 16.51 ? 79  TYR A C   1 
ATOM   40  O O   . TYR A 1 14  ? 16.322 18.169  2.746   1.00 16.61 ? 79  TYR A O   1 
ATOM   41  C CB  . TYR A 1 14  ? 15.962 15.401  4.094   1.00 15.66 ? 79  TYR A CB  1 
ATOM   42  C CG  . TYR A 1 14  ? 16.095 13.920  4.340   1.00 17.93 ? 79  TYR A CG  1 
ATOM   43  C CD1 . TYR A 1 14  ? 17.336 13.349  4.530   1.00 19.51 ? 79  TYR A CD1 1 
ATOM   44  C CD2 . TYR A 1 14  ? 14.982 13.087  4.344   1.00 18.73 ? 79  TYR A CD2 1 
ATOM   45  C CE1 . TYR A 1 14  ? 17.473 11.988  4.747   1.00 22.74 ? 79  TYR A CE1 1 
ATOM   46  C CE2 . TYR A 1 14  ? 15.109 11.730  4.550   1.00 18.60 ? 79  TYR A CE2 1 
ATOM   47  C CZ  . TYR A 1 14  ? 16.356 11.185  4.751   1.00 20.11 ? 79  TYR A CZ  1 
ATOM   48  O OH  . TYR A 1 14  ? 16.488 9.826   4.958   1.00 21.71 ? 79  TYR A OH  1 
ATOM   49  N N   . GLN A 1 15  ? 14.795 17.165  1.439   1.00 13.82 ? 80  GLN A N   1 
ATOM   50  C CA  . GLN A 1 15  ? 14.098 18.387  1.064   1.00 18.84 ? 80  GLN A CA  1 
ATOM   51  C C   . GLN A 1 15  ? 12.618 18.104  1.231   1.00 17.47 ? 80  GLN A C   1 
ATOM   52  O O   . GLN A 1 15  ? 12.124 17.082  0.741   1.00 17.44 ? 80  GLN A O   1 
ATOM   53  C CB  . GLN A 1 15  ? 14.385 18.821  -0.383  1.00 16.41 ? 80  GLN A CB  1 
ATOM   54  C CG  . GLN A 1 15  ? 15.839 18.670  -0.840  1.00 25.82 ? 80  GLN A CG  1 
ATOM   55  C CD  . GLN A 1 15  ? 16.136 19.418  -2.143  1.00 33.21 ? 80  GLN A CD  1 
ATOM   56  O OE1 . GLN A 1 15  ? 15.261 20.075  -2.713  1.00 38.67 ? 80  GLN A OE1 1 
ATOM   57  N NE2 . GLN A 1 15  ? 17.356 19.265  -2.648  1.00 22.65 ? 80  GLN A NE2 1 
ATOM   58  N N   . ASN A 1 16  ? 11.919 18.995  1.933   1.00 22.51 ? 81  ASN A N   1 
ATOM   59  C CA  . ASN A 1 16  ? 10.497 18.816  2.238   1.00 28.72 ? 81  ASN A CA  1 
ATOM   60  C C   . ASN A 1 16  ? 10.228 17.444  2.840   1.00 28.17 ? 81  ASN A C   1 
ATOM   61  O O   . ASN A 1 16  ? 9.195  16.827  2.590   1.00 28.03 ? 81  ASN A O   1 
ATOM   62  C CB  . ASN A 1 16  ? 9.626  19.052  0.998   1.00 33.24 ? 81  ASN A CB  1 
ATOM   63  C CG  . ASN A 1 16  ? 10.082 20.252  0.183   1.00 33.21 ? 81  ASN A CG  1 
ATOM   64  O OD1 . ASN A 1 16  ? 9.958  21.396  0.625   1.00 34.71 ? 81  ASN A OD1 1 
ATOM   65  N ND2 . ASN A 1 16  ? 10.633 19.996  -1.002  1.00 34.23 ? 81  ASN A ND2 1 
ATOM   66  N N   . GLY A 1 17  ? 11.172 16.965  3.651   1.00 24.18 ? 82  GLY A N   1 
ATOM   67  C CA  . GLY A 1 17  ? 11.029 15.706  4.354   1.00 20.38 ? 82  GLY A CA  1 
ATOM   68  C C   . GLY A 1 17  ? 11.328 14.466  3.541   1.00 22.57 ? 82  GLY A C   1 
ATOM   69  O O   . GLY A 1 17  ? 11.135 13.354  4.045   1.00 20.09 ? 82  GLY A O   1 
ATOM   70  N N   . LEU A 1 18  ? 11.788 14.613  2.302   1.00 17.65 ? 83  LEU A N   1 
ATOM   71  C CA  . LEU A 1 18  ? 12.036 13.433  1.493   1.00 15.95 ? 83  LEU A CA  1 
ATOM   72  C C   . LEU A 1 18  ? 13.493 13.402  1.048   1.00 14.76 ? 83  LEU A C   1 
ATOM   73  O O   . LEU A 1 18  ? 14.079 14.453  0.793   1.00 15.04 ? 83  LEU A O   1 
ATOM   74  C CB  . LEU A 1 18  ? 11.134 13.404  0.253   1.00 17.28 ? 83  LEU A CB  1 
ATOM   75  C CG  . LEU A 1 18  ? 9.643  13.105  0.438   1.00 18.00 ? 83  LEU A CG  1 
ATOM   76  C CD1 . LEU A 1 18  ? 8.950  13.208  -0.911  1.00 25.36 ? 83  LEU A CD1 1 
ATOM   77  C CD2 . LEU A 1 18  ? 9.378  11.754  1.075   1.00 21.37 ? 83  LEU A CD2 1 
ATOM   78  N N   . PRO A 1 19  ? 14.093 12.214  0.919   1.00 14.05 ? 84  PRO A N   1 
ATOM   79  C CA  . PRO A 1 19  ? 15.506 12.128  0.530   1.00 14.54 ? 84  PRO A CA  1 
ATOM   80  C C   . PRO A 1 19  ? 15.674 12.403  -0.956  1.00 17.62 ? 84  PRO A C   1 
ATOM   81  O O   . PRO A 1 19  ? 14.961 11.839  -1.790  1.00 14.40 ? 84  PRO A O   1 
ATOM   82  C CB  . PRO A 1 19  ? 15.889 10.687  0.863   1.00 18.18 ? 84  PRO A CB  1 
ATOM   83  C CG  . PRO A 1 19  ? 14.589 9.909   0.823   1.00 15.46 ? 84  PRO A CG  1 
ATOM   84  C CD  . PRO A 1 19  ? 13.460 10.889  1.061   1.00 17.96 ? 84  PRO A CD  1 
ATOM   85  N N   . VAL A 1 20  ? 16.613 13.281  -1.272  1.00 11.99 ? 85  VAL A N   1 
ATOM   86  C CA  . VAL A 1 20  ? 16.964 13.625  -2.641  1.00 12.76 ? 85  VAL A CA  1 
ATOM   87  C C   . VAL A 1 20  ? 18.388 13.150  -2.856  1.00 17.88 ? 85  VAL A C   1 
ATOM   88  O O   . VAL A 1 20  ? 19.310 13.608  -2.167  1.00 14.64 ? 85  VAL A O   1 
ATOM   89  C CB  . VAL A 1 20  ? 16.837 15.134  -2.910  1.00 15.13 ? 85  VAL A CB  1 
ATOM   90  C CG1 . VAL A 1 20  ? 17.265 15.433  -4.329  1.00 14.17 ? 85  VAL A CG1 1 
ATOM   91  C CG2 . VAL A 1 20  ? 15.406 15.606  -2.673  1.00 15.23 ? 85  VAL A CG2 1 
ATOM   92  N N   . ILE A 1 21  ? 18.567 12.227  -3.793  1.00 12.67 ? 86  ILE A N   1 
ATOM   93  C CA  . ILE A 1 21  ? 19.867 11.645  -4.091  1.00 10.78 ? 86  ILE A CA  1 
ATOM   94  C C   . ILE A 1 21  ? 20.338 12.238  -5.408  1.00 14.95 ? 86  ILE A C   1 
ATOM   95  O O   . ILE A 1 21  ? 19.674 12.086  -6.441  1.00 14.16 ? 86  ILE A O   1 
ATOM   96  C CB  . ILE A 1 21  ? 19.812 10.114  -4.169  1.00 14.56 ? 86  ILE A CB  1 
ATOM   97  C CG1 . ILE A 1 21  ? 19.202 9.516   -2.896  1.00 15.48 ? 86  ILE A CG1 1 
ATOM   98  C CG2 . ILE A 1 21  ? 21.234 9.563   -4.373  1.00 13.75 ? 86  ILE A CG2 1 
ATOM   99  C CD1 . ILE A 1 21  ? 19.518 8.045   -2.723  1.00 14.67 ? 86  ILE A CD1 1 
ATOM   100 N N   . SER A 1 22  ? 21.478 12.913  -5.363  1.00 13.92 ? 87  SER A N   1 
ATOM   101 C CA  . SER A 1 22  ? 22.064 13.593  -6.511  1.00 14.22 ? 87  SER A CA  1 
ATOM   102 C C   . SER A 1 22  ? 23.278 12.810  -6.977  1.00 18.58 ? 87  SER A C   1 
ATOM   103 O O   . SER A 1 22  ? 24.180 12.530  -6.183  1.00 14.64 ? 87  SER A O   1 
ATOM   104 C CB  . SER A 1 22  ? 22.460 15.024  -6.138  1.00 20.01 ? 87  SER A CB  1 
ATOM   105 O OG  . SER A 1 22  ? 23.118 15.653  -7.226  1.00 25.71 ? 87  SER A OG  1 
ATOM   106 N N   . VAL A 1 23  ? 23.302 12.454  -8.258  1.00 15.88 ? 88  VAL A N   1 
ATOM   107 C CA  . VAL A 1 23  ? 24.324 11.554  -8.767  1.00 16.06 ? 88  VAL A CA  1 
ATOM   108 C C   . VAL A 1 23  ? 24.896 12.120  -10.056 1.00 18.93 ? 88  VAL A C   1 
ATOM   109 O O   . VAL A 1 23  ? 24.219 12.822  -10.812 1.00 16.02 ? 88  VAL A O   1 
ATOM   110 C CB  . VAL A 1 23  ? 23.775 10.121  -9.002  1.00 18.57 ? 88  VAL A CB  1 
ATOM   111 C CG1 . VAL A 1 23  ? 22.936 9.641   -7.817  1.00 22.06 ? 88  VAL A CG1 1 
ATOM   112 C CG2 . VAL A 1 23  ? 22.943 10.094  -10.234 1.00 23.68 ? 88  VAL A CG2 1 
ATOM   113 N N   . ARG A 1 24  ? 26.111 11.671  -10.309 1.00 20.48 ? 89  ARG A N   1 
ATOM   114 C CA  . ARG A 1 24  ? 26.768 12.017  -11.574 1.00 25.18 ? 89  ARG A CA  1 
ATOM   115 C C   . ARG A 1 24  ? 26.614 10.763  -12.444 1.00 19.63 ? 89  ARG A C   1 
ATOM   116 O O   . ARG A 1 24  ? 27.025 9.706   -11.995 1.00 21.96 ? 89  ARG A O   1 
ATOM   117 C CB  . ARG A 1 24  ? 28.212 12.441  -11.273 1.00 33.33 ? 89  ARG A CB  1 
ATOM   118 C CG  . ARG A 1 24  ? 28.682 13.642  -12.075 1.00 48.96 ? 89  ARG A CG  1 
ATOM   119 C CD  . ARG A 1 24  ? 30.000 14.209  -11.585 1.00 43.61 ? 89  ARG A CD  1 
ATOM   120 N NE  . ARG A 1 24  ? 29.864 15.262  -10.592 1.00 35.21 ? 89  ARG A NE  1 
ATOM   121 C CZ  . ARG A 1 24  ? 29.439 16.485  -10.865 1.00 36.66 ? 89  ARG A CZ  1 
ATOM   122 N NH1 . ARG A 1 24  ? 29.073 16.798  -12.095 1.00 41.37 ? 89  ARG A NH1 1 
ATOM   123 N NH2 . ARG A 1 24  ? 29.361 17.387  -9.905  1.00 51.87 ? 89  ARG A NH2 1 
ATOM   124 N N   . LEU A 1 25  ? 25.883 10.885  -13.546 1.00 14.29 ? 90  LEU A N   1 
ATOM   125 C CA  . LEU A 1 25  ? 25.668 9.751   -14.420 1.00 14.00 ? 90  LEU A CA  1 
ATOM   126 C C   . LEU A 1 25  ? 26.723 9.758   -15.517 1.00 15.80 ? 90  LEU A C   1 
ATOM   127 O O   . LEU A 1 25  ? 27.192 10.830  -15.912 1.00 19.47 ? 90  LEU A O   1 
ATOM   128 C CB  . LEU A 1 25  ? 24.269 9.816   -15.042 1.00 20.92 ? 90  LEU A CB  1 
ATOM   129 C CG  . LEU A 1 25  ? 23.159 9.800   -13.979 1.00 19.35 ? 90  LEU A CG  1 
ATOM   130 C CD1 . LEU A 1 25  ? 21.828 10.080  -14.624 1.00 26.16 ? 90  LEU A CD1 1 
ATOM   131 C CD2 . LEU A 1 25  ? 23.126 8.473   -13.250 1.00 18.51 ? 90  LEU A CD2 1 
ATOM   132 N N   . PRO A 1 26  ? 27.130 8.589   -16.022 1.00 19.14 ? 91  PRO A N   1 
ATOM   133 C CA  . PRO A 1 26  ? 28.314 8.560   -16.898 1.00 15.74 ? 91  PRO A CA  1 
ATOM   134 C C   . PRO A 1 26  ? 28.128 9.263   -18.231 1.00 20.32 ? 91  PRO A C   1 
ATOM   135 O O   . PRO A 1 26  ? 29.113 9.783   -18.769 1.00 23.55 ? 91  PRO A O   1 
ATOM   136 C CB  . PRO A 1 26  ? 28.581 7.057   -17.079 1.00 20.12 ? 91  PRO A CB  1 
ATOM   137 C CG  . PRO A 1 26  ? 27.277 6.395   -16.816 1.00 19.93 ? 91  PRO A CG  1 
ATOM   138 C CD  . PRO A 1 26  ? 26.643 7.230   -15.723 1.00 15.97 ? 91  PRO A CD  1 
ATOM   139 N N   . SER A 1 27  ? 26.917 9.292   -18.795 1.00 19.23 ? 92  SER A N   1 
ATOM   140 C CA  . SER A 1 27  ? 26.745 9.899   -20.114 1.00 24.99 ? 92  SER A CA  1 
ATOM   141 C C   . SER A 1 27  ? 26.651 11.415  -20.055 1.00 29.67 ? 92  SER A C   1 
ATOM   142 O O   . SER A 1 27  ? 26.910 12.086  -21.060 1.00 34.42 ? 92  SER A O   1 
ATOM   143 C CB  . SER A 1 27  ? 25.492 9.360   -20.804 1.00 24.58 ? 92  SER A CB  1 
ATOM   144 O OG  . SER A 1 27  ? 25.585 7.970   -21.017 1.00 20.55 ? 92  SER A OG  1 
ATOM   145 N N   . ARG A 1 28  ? 26.401 11.954  -18.871 1.00 29.75 ? 93  ARG A N   1 
ATOM   146 C CA  . ARG A 1 28  ? 26.157 13.408  -18.758 1.00 32.54 ? 93  ARG A CA  1 
ATOM   147 C C   . ARG A 1 28  ? 27.102 14.087  -17.772 1.00 32.12 ? 93  ARG A C   1 
ATOM   148 O O   . ARG A 1 28  ? 27.448 13.469  -16.778 1.00 30.32 ? 93  ARG A O   1 
ATOM   149 C CB  . ARG A 1 28  ? 24.707 13.637  -18.301 1.00 40.36 ? 93  ARG A CB  1 
ATOM   150 C CG  . ARG A 1 28  ? 23.648 13.512  -19.386 1.00 49.81 ? 93  ARG A CG  1 
ATOM   151 C CD  . ARG A 1 28  ? 22.423 12.761  -18.898 1.00 46.41 ? 93  ARG A CD  1 
ATOM   152 N NE  . ARG A 1 28  ? 22.436 11.364  -19.306 1.00 48.81 ? 93  ARG A NE  1 
ATOM   153 C CZ  . ARG A 1 28  ? 22.004 10.933  -20.484 1.00 52.03 ? 93  ARG A CZ  1 
ATOM   154 N NH1 . ARG A 1 28  ? 21.532 11.793  -21.370 1.00 59.82 ? 93  ARG A NH1 1 
ATOM   155 N NH2 . ARG A 1 28  ? 22.056 9.649   -20.785 1.00 49.41 ? 93  ARG A NH2 1 
ATOM   156 N N   . ARG A 1 29  ? 27.393 15.372  -18.013 1.00 30.73 ? 94  ARG A N   1 
ATOM   157 C CA  . ARG A 1 29  ? 28.292 16.160  -17.147 1.00 31.39 ? 94  ARG A CA  1 
ATOM   158 C C   . ARG A 1 29  ? 27.456 16.742  -16.033 1.00 40.63 ? 94  ARG A C   1 
ATOM   159 O O   . ARG A 1 29  ? 27.992 16.929  -14.937 1.00 44.96 ? 94  ARG A O   1 
ATOM   160 C CB  . ARG A 1 29  ? 28.800 17.386  -17.890 1.00 42.37 ? 94  ARG A CB  1 
ATOM   161 N N   . GLU A 1 30  ? 26.176 16.936  -16.322 1.00 28.71 ? 95  GLU A N   1 
ATOM   162 C CA  . GLU A 1 30  ? 25.281 17.582  -15.345 1.00 26.61 ? 95  GLU A CA  1 
ATOM   163 C C   . GLU A 1 30  ? 24.715 16.547  -14.368 1.00 29.69 ? 95  GLU A C   1 
ATOM   164 O O   . GLU A 1 30  ? 24.232 15.504  -14.805 1.00 23.64 ? 95  GLU A O   1 
ATOM   165 C CB  . GLU A 1 30  ? 24.207 18.400  -16.062 1.00 34.66 ? 95  GLU A CB  1 
ATOM   166 C CG  . GLU A 1 30  ? 22.890 17.697  -16.289 1.00 34.91 ? 95  GLU A CG  1 
ATOM   167 C CD  . GLU A 1 30  ? 21.852 18.574  -16.966 1.00 44.57 ? 95  GLU A CD  1 
ATOM   168 O OE1 . GLU A 1 30  ? 22.001 19.811  -16.920 1.00 45.89 ? 95  GLU A OE1 1 
ATOM   169 O OE2 . GLU A 1 30  ? 20.915 18.020  -17.553 1.00 37.95 ? 95  GLU A OE2 1 
ATOM   170 N N   . ARG A 1 31  ? 24.804 16.889  -13.092 1.00 27.09 ? 96  ARG A N   1 
ATOM   171 C CA  . ARG A 1 31  ? 24.266 15.991  -12.062 1.00 24.54 ? 96  ARG A CA  1 
ATOM   172 C C   . ARG A 1 31  ? 22.763 15.800  -12.270 1.00 17.02 ? 96  ARG A C   1 
ATOM   173 O O   . ARG A 1 31  ? 22.124 16.669  -12.825 1.00 18.56 ? 96  ARG A O   1 
ATOM   174 C CB  . ARG A 1 31  ? 24.526 16.540  -10.662 1.00 23.04 ? 96  ARG A CB  1 
ATOM   175 C CG  . ARG A 1 31  ? 25.988 16.523  -10.249 1.00 33.18 ? 96  ARG A CG  1 
ATOM   176 C CD  . ARG A 1 31  ? 26.154 17.164  -8.889  1.00 35.29 ? 96  ARG A CD  1 
ATOM   177 N NE  . ARG A 1 31  ? 25.601 16.325  -7.838  1.00 46.44 ? 96  ARG A NE  1 
ATOM   178 C CZ  . ARG A 1 31  ? 26.321 15.675  -6.936  1.00 31.94 ? 96  ARG A CZ  1 
ATOM   179 N NH1 . ARG A 1 31  ? 27.637 15.791  -6.923  1.00 47.48 ? 96  ARG A NH1 1 
ATOM   180 N NH2 . ARG A 1 31  ? 25.720 14.937  -6.026  1.00 34.68 ? 96  ARG A NH2 1 
ATOM   181 N N   . CYS A 1 32  ? 22.271 14.669  -11.789 1.00 16.66 ? 97  CYS A N   1 
ATOM   182 C CA  . CYS A 1 32  ? 20.826 14.371  -11.866 1.00 13.75 ? 97  CYS A CA  1 
ATOM   183 C C   . CYS A 1 32  ? 20.367 14.018  -10.454 1.00 13.62 ? 97  CYS A C   1 
ATOM   184 O O   . CYS A 1 32  ? 21.046 13.253  -9.786  1.00 14.01 ? 97  CYS A O   1 
ATOM   185 C CB  . CYS A 1 32  ? 20.558 13.180  -12.772 1.00 17.57 ? 97  CYS A CB  1 
ATOM   186 S SG  . CYS A 1 32  ? 18.804 13.015  -13.167 1.00 22.99 ? 97  CYS A SG  1 
ATOM   187 N N   . GLN A 1 33  ? 19.216 14.552  -10.078 1.00 12.22 ? 98  GLN A N   1 
ATOM   188 C CA  . GLN A 1 33  ? 18.724 14.292  -8.738  1.00 11.96 ? 98  GLN A CA  1 
ATOM   189 C C   . GLN A 1 33  ? 17.481 13.413  -8.775  1.00 11.66 ? 98  GLN A C   1 
ATOM   190 O O   . GLN A 1 33  ? 16.639 13.528  -9.677  1.00 10.10 ? 98  GLN A O   1 
ATOM   191 C CB  . GLN A 1 33  ? 18.475 15.606  -7.990  1.00 17.63 ? 98  GLN A CB  1 
ATOM   192 C CG  . GLN A 1 33  ? 17.273 16.424  -8.393  1.00 13.31 ? 98  GLN A CG  1 
ATOM   193 C CD  . GLN A 1 33  ? 16.995 17.522  -7.365  1.00 14.85 ? 98  GLN A CD  1 
ATOM   194 O OE1 . GLN A 1 33  ? 17.903 18.241  -6.951  1.00 14.67 ? 98  GLN A OE1 1 
ATOM   195 N NE2 . GLN A 1 33  ? 15.745 17.651  -6.956  1.00 15.10 ? 98  GLN A NE2 1 
ATOM   196 N N   . PHE A 1 34  ? 17.393 12.527  -7.786  1.00 11.26 ? 99  PHE A N   1 
ATOM   197 C CA  . PHE A 1 34  ? 16.335 11.531  -7.665  1.00 11.19 ? 99  PHE A CA  1 
ATOM   198 C C   . PHE A 1 34  ? 15.685 11.706  -6.301  1.00 13.56 ? 99  PHE A C   1 
ATOM   199 O O   . PHE A 1 34  ? 16.319 11.443  -5.276  1.00 16.65 ? 99  PHE A O   1 
ATOM   200 C CB  . PHE A 1 34  ? 16.895 10.111  -7.794  1.00 9.45  ? 99  PHE A CB  1 
ATOM   201 C CG  . PHE A 1 34  ? 17.509 9.826   -9.131  1.00 9.00  ? 99  PHE A CG  1 
ATOM   202 C CD1 . PHE A 1 34  ? 18.757 10.331  -9.442  1.00 10.55 ? 99  PHE A CD1 1 
ATOM   203 C CD2 . PHE A 1 34  ? 16.840 9.053   -10.071 1.00 10.32 ? 99  PHE A CD2 1 
ATOM   204 C CE1 . PHE A 1 34  ? 19.336 10.080  -10.680 1.00 10.50 ? 99  PHE A CE1 1 
ATOM   205 C CE2 . PHE A 1 34  ? 17.416 8.792   -11.310 1.00 14.33 ? 99  PHE A CE2 1 
ATOM   206 C CZ  . PHE A 1 34  ? 18.661 9.315   -11.616 1.00 14.28 ? 99  PHE A CZ  1 
ATOM   207 N N   . THR A 1 35  ? 14.421 12.099  -6.276  1.00 9.61  ? 100 THR A N   1 
ATOM   208 C CA  . THR A 1 35  ? 13.687 12.163  -5.020  1.00 11.27 ? 100 THR A CA  1 
ATOM   209 C C   . THR A 1 35  ? 13.015 10.814  -4.793  1.00 11.71 ? 100 THR A C   1 
ATOM   210 O O   . THR A 1 35  ? 12.396 10.267  -5.710  1.00 11.06 ? 100 THR A O   1 
ATOM   211 C CB  . THR A 1 35  ? 12.656 13.289  -5.060  1.00 12.95 ? 100 THR A CB  1 
ATOM   212 O OG1 . THR A 1 35  ? 13.336 14.515  -5.321  1.00 12.57 ? 100 THR A OG1 1 
ATOM   213 C CG2 . THR A 1 35  ? 11.942 13.407  -3.718  1.00 14.40 ? 100 THR A CG2 1 
ATOM   214 N N   . LEU A 1 36  ? 13.152 10.267  -3.584  1.00 12.39 ? 101 LEU A N   1 
ATOM   215 C CA  . LEU A 1 36  ? 12.550 8.973   -3.299  1.00 12.01 ? 101 LEU A CA  1 
ATOM   216 C C   . LEU A 1 36  ? 11.577 9.036   -2.130  1.00 13.93 ? 101 LEU A C   1 
ATOM   217 O O   . LEU A 1 36  ? 11.659 9.913   -1.266  1.00 14.24 ? 101 LEU A O   1 
ATOM   218 C CB  . LEU A 1 36  ? 13.606 7.894   -3.020  1.00 12.51 ? 101 LEU A CB  1 
ATOM   219 C CG  . LEU A 1 36  ? 14.691 7.730   -4.092  1.00 12.45 ? 101 LEU A CG  1 
ATOM   220 C CD1 . LEU A 1 36  ? 16.013 7.278   -3.499  1.00 14.85 ? 101 LEU A CD1 1 
ATOM   221 C CD2 . LEU A 1 36  ? 14.193 6.780   -5.173  1.00 15.79 ? 101 LEU A CD2 1 
ATOM   222 N N   . LYS A 1 37  ? 10.653 8.062   -2.114  1.00 14.29 ? 102 LYS A N   1 
ATOM   223 C CA  . LYS A 1 37  ? 9.719  7.887   -1.010  1.00 14.94 ? 102 LYS A CA  1 
ATOM   224 C C   . LYS A 1 37  ? 10.191 6.752   -0.123  1.00 18.49 ? 102 LYS A C   1 
ATOM   225 O O   . LYS A 1 37  ? 9.971  5.576   -0.452  1.00 17.26 ? 102 LYS A O   1 
ATOM   226 C CB  . LYS A 1 37  ? 8.300  7.618   -1.507  1.00 19.81 ? 102 LYS A CB  1 
ATOM   227 C CG  . LYS A 1 37  ? 7.842  8.508   -2.623  1.00 17.84 ? 102 LYS A CG  1 
ATOM   228 C CD  . LYS A 1 37  ? 6.590  7.927   -3.234  1.00 23.90 ? 102 LYS A CD  1 
ATOM   229 C CE  . LYS A 1 37  ? 5.714  9.001   -3.816  1.00 30.06 ? 102 LYS A CE  1 
ATOM   230 N NZ  . LYS A 1 37  ? 4.869  8.411   -4.891  1.00 33.26 ? 102 LYS A NZ  1 
ATOM   231 N N   . PRO A 1 38  ? 10.743 7.058   1.061   1.00 17.41 ? 103 PRO A N   1 
ATOM   232 C CA  . PRO A 1 38  ? 11.314 6.017   1.916   1.00 16.64 ? 103 PRO A CA  1 
ATOM   233 C C   . PRO A 1 38  ? 10.304 4.944   2.350   1.00 16.85 ? 103 PRO A C   1 
ATOM   234 O O   . PRO A 1 38  ? 10.713 3.847   2.551   1.00 24.27 ? 103 PRO A O   1 
ATOM   235 C CB  . PRO A 1 38  ? 11.808 6.809   3.125   1.00 19.72 ? 103 PRO A CB  1 
ATOM   236 C CG  . PRO A 1 38  ? 12.003 8.207   2.614   1.00 26.41 ? 103 PRO A CG  1 
ATOM   237 C CD  . PRO A 1 38  ? 10.853 8.391   1.654   1.00 19.96 ? 103 PRO A CD  1 
ATOM   238 N N   . ILE A 1 39  ? 9.056  5.242   2.418   1.00 20.97 ? 104 ILE A N   1 
ATOM   239 C CA  . ILE A 1 39  ? 8.023  4.285   2.928   1.00 28.54 ? 104 ILE A CA  1 
ATOM   240 C C   . ILE A 1 39  ? 7.559  3.352   1.822   1.00 31.00 ? 104 ILE A C   1 
ATOM   241 O O   . ILE A 1 39  ? 7.005  2.299   2.164   1.00 36.40 ? 104 ILE A O   1 
ATOM   242 C CB  . ILE A 1 39  ? 6.793  5.036   3.481   1.00 28.40 ? 104 ILE A CB  1 
ATOM   243 C CG1 . ILE A 1 39  ? 6.090  5.866   2.406   1.00 37.90 ? 104 ILE A CG1 1 
ATOM   244 C CG2 . ILE A 1 39  ? 7.173  5.877   4.689   1.00 38.10 ? 104 ILE A CG2 1 
ATOM   245 C CD1 . ILE A 1 39  ? 4.859  5.205   1.832   1.00 44.36 ? 104 ILE A CD1 1 
ATOM   246 N N   . SER A 1 40  ? 7.756  3.758   0.548   1.00 17.67 ? 105 SER A N   1 
ATOM   247 C CA  . SER A 1 40  ? 7.197  2.932   -0.539  1.00 16.93 ? 105 SER A CA  1 
ATOM   248 C C   . SER A 1 40  ? 8.265  2.510   -1.542  1.00 20.93 ? 105 SER A C   1 
ATOM   249 O O   . SER A 1 40  ? 8.107  1.478   -2.176  1.00 19.47 ? 105 SER A O   1 
ATOM   250 C CB  . SER A 1 40  ? 6.091  3.715   -1.225  1.00 17.64 ? 105 SER A CB  1 
ATOM   251 O OG  . SER A 1 40  ? 6.539  4.978   -1.640  1.00 25.17 ? 105 SER A OG  1 
ATOM   252 N N   . ASP A 1 41  ? 9.282  3.341   -1.712  1.00 14.93 ? 106 ASP A N   1 
ATOM   253 C CA  . ASP A 1 41  ? 10.292 3.013   -2.737  1.00 14.80 ? 106 ASP A CA  1 
ATOM   254 C C   . ASP A 1 41  ? 11.296 2.021   -2.171  1.00 14.64 ? 106 ASP A C   1 
ATOM   255 O O   . ASP A 1 41  ? 11.533 2.023   -0.974  1.00 15.72 ? 106 ASP A O   1 
ATOM   256 C CB  . ASP A 1 41  ? 11.031 4.248   -3.245  1.00 13.15 ? 106 ASP A CB  1 
ATOM   257 C CG  . ASP A 1 41  ? 10.210 5.121   -4.179  1.00 18.37 ? 106 ASP A CG  1 
ATOM   258 O OD1 . ASP A 1 41  ? 9.261  4.598   -4.782  1.00 15.37 ? 106 ASP A OD1 1 
ATOM   259 O OD2 . ASP A 1 41  ? 10.540 6.310   -4.299  1.00 18.98 ? 106 ASP A OD2 1 
ATOM   260 N N   . SER A 1 42  ? 11.848 1.213   -3.056  1.00 16.02 ? 107 SER A N   1 
ATOM   261 C CA  . SER A 1 42  ? 12.864 0.232   -2.690  1.00 16.63 ? 107 SER A CA  1 
ATOM   262 C C   . SER A 1 42  ? 14.188 0.542   -3.382  1.00 17.20 ? 107 SER A C   1 
ATOM   263 O O   . SER A 1 42  ? 14.271 1.383   -4.287  1.00 13.05 ? 107 SER A O   1 
ATOM   264 C CB  . SER A 1 42  ? 12.418 -1.183  -3.063  1.00 14.66 ? 107 SER A CB  1 
ATOM   265 O OG  . SER A 1 42  ? 12.274 -1.289  -4.469  1.00 17.30 ? 107 SER A OG  1 
ATOM   266 N N   . VAL A 1 43  ? 15.237 -0.159  -2.938  1.00 11.82 ? 108 VAL A N   1 
ATOM   267 C CA  . VAL A 1 43  ? 16.533 -0.089  -3.617  1.00 13.69 ? 108 VAL A CA  1 
ATOM   268 C C   . VAL A 1 43  ? 16.358 -0.372  -5.101  1.00 12.86 ? 108 VAL A C   1 
ATOM   269 O O   . VAL A 1 43  ? 16.917 0.320   -5.958  1.00 11.74 ? 108 VAL A O   1 
ATOM   270 C CB  . VAL A 1 43  ? 17.523 -1.082  -2.985  1.00 13.51 ? 108 VAL A CB  1 
ATOM   271 C CG1 . VAL A 1 43  ? 18.731 -1.301  -3.904  1.00 14.05 ? 108 VAL A CG1 1 
ATOM   272 C CG2 . VAL A 1 43  ? 17.936 -0.591  -1.595  1.00 12.70 ? 108 VAL A CG2 1 
ATOM   273 N N   . GLY A 1 44  ? 15.584 -1.408  -5.418  1.00 11.92 ? 109 GLY A N   1 
ATOM   274 C CA  . GLY A 1 44  ? 15.382 -1.767  -6.813  1.00 14.43 ? 109 GLY A CA  1 
ATOM   275 C C   . GLY A 1 44  ? 14.717 -0.667  -7.618  1.00 14.23 ? 109 GLY A C   1 
ATOM   276 O O   . GLY A 1 44  ? 15.056 -0.447  -8.786  1.00 17.35 ? 109 GLY A O   1 
ATOM   277 N N   . VAL A 1 45  ? 13.763 0.038   -7.009  1.00 12.12 ? 110 VAL A N   1 
ATOM   278 C CA  . VAL A 1 45  ? 13.128 1.172   -7.685  1.00 17.22 ? 110 VAL A CA  1 
ATOM   279 C C   . VAL A 1 45  ? 14.168 2.220   -8.038  1.00 15.68 ? 110 VAL A C   1 
ATOM   280 O O   . VAL A 1 45  ? 14.249 2.683   -9.184  1.00 12.37 ? 110 VAL A O   1 
ATOM   281 C CB  . VAL A 1 45  ? 12.007 1.761   -6.809  1.00 15.39 ? 110 VAL A CB  1 
ATOM   282 C CG1 . VAL A 1 45  ? 11.557 3.122   -7.326  1.00 15.79 ? 110 VAL A CG1 1 
ATOM   283 C CG2 . VAL A 1 45  ? 10.812 0.803   -6.771  1.00 15.72 ? 110 VAL A CG2 1 
ATOM   284 N N   . PHE A 1 46  ? 14.965 2.621   -7.050  1.00 12.56 ? 111 PHE A N   1 
ATOM   285 C CA  . PHE A 1 46  ? 15.996 3.621   -7.286  1.00 12.77 ? 111 PHE A CA  1 
ATOM   286 C C   . PHE A 1 46  ? 16.943 3.177   -8.392  1.00 11.36 ? 111 PHE A C   1 
ATOM   287 O O   . PHE A 1 46  ? 17.263 3.954   -9.296  1.00 11.43 ? 111 PHE A O   1 
ATOM   288 C CB  . PHE A 1 46  ? 16.752 3.887   -5.984  1.00 12.03 ? 111 PHE A CB  1 
ATOM   289 C CG  . PHE A 1 46  ? 17.924 4.803   -6.144  1.00 11.69 ? 111 PHE A CG  1 
ATOM   290 C CD1 . PHE A 1 46  ? 17.791 6.012   -6.811  1.00 11.47 ? 111 PHE A CD1 1 
ATOM   291 C CD2 . PHE A 1 46  ? 19.169 4.442   -5.660  1.00 14.27 ? 111 PHE A CD2 1 
ATOM   292 C CE1 . PHE A 1 46  ? 18.858 6.843   -6.963  1.00 10.71 ? 111 PHE A CE1 1 
ATOM   293 C CE2 . PHE A 1 46  ? 20.259 5.282   -5.820  1.00 14.88 ? 111 PHE A CE2 1 
ATOM   294 C CZ  . PHE A 1 46  ? 20.107 6.478   -6.466  1.00 14.85 ? 111 PHE A CZ  1 
ATOM   295 N N   . LEU A 1 47  ? 17.406 1.928   -8.340  1.00 9.64  ? 112 LEU A N   1 
ATOM   296 C CA  . LEU A 1 47  ? 18.377 1.490   -9.341  1.00 12.39 ? 112 LEU A CA  1 
ATOM   297 C C   . LEU A 1 47  ? 17.763 1.458   -10.728 1.00 12.79 ? 112 LEU A C   1 
ATOM   298 O O   . LEU A 1 47  ? 18.441 1.753   -11.722 1.00 13.52 ? 112 LEU A O   1 
ATOM   299 C CB  . LEU A 1 47  ? 18.933 0.109   -8.982  1.00 15.04 ? 112 LEU A CB  1 
ATOM   300 C CG  . LEU A 1 47  ? 19.806 0.079   -7.727  1.00 13.68 ? 112 LEU A CG  1 
ATOM   301 C CD1 . LEU A 1 47  ? 20.394 -1.310  -7.537  1.00 18.48 ? 112 LEU A CD1 1 
ATOM   302 C CD2 . LEU A 1 47  ? 20.892 1.140   -7.817  1.00 13.81 ? 112 LEU A CD2 1 
ATOM   303 N N   . ARG A 1 48  ? 16.485 1.135   -10.806 1.00 13.30 ? 113 ARG A N   1 
ATOM   304 C CA  . ARG A 1 48  ? 15.800 1.156   -12.120 1.00 15.58 ? 113 ARG A CA  1 
ATOM   305 C C   . ARG A 1 48  ? 15.672 2.606   -12.622 1.00 17.29 ? 113 ARG A C   1 
ATOM   306 O O   . ARG A 1 48  ? 15.865 2.832   -13.812 1.00 13.67 ? 113 ARG A O   1 
ATOM   307 C CB  . ARG A 1 48  ? 14.442 0.460   -11.983 1.00 21.14 ? 113 ARG A CB  1 
ATOM   308 C CG  . ARG A 1 48  ? 13.702 0.269   -13.298 1.00 32.27 ? 113 ARG A CG  1 
ATOM   309 C CD  . ARG A 1 48  ? 12.395 1.032   -13.305 1.00 43.72 ? 113 ARG A CD  1 
ATOM   310 N NE  . ARG A 1 48  ? 11.410 0.480   -12.390 1.00 49.86 ? 113 ARG A NE  1 
ATOM   311 C CZ  . ARG A 1 48  ? 10.937 1.122   -11.332 1.00 42.93 ? 113 ARG A CZ  1 
ATOM   312 N NH1 . ARG A 1 48  ? 11.369 2.341   -11.053 1.00 37.74 ? 113 ARG A NH1 1 
ATOM   313 N NH2 . ARG A 1 48  ? 10.042 0.541   -10.554 1.00 35.82 ? 113 ARG A NH2 1 
ATOM   314 N N   . GLN A 1 49  ? 15.324 3.537   -11.732 1.00 13.49 ? 114 GLN A N   1 
ATOM   315 C CA  . GLN A 1 49  ? 15.288 4.934   -12.163 1.00 11.06 ? 114 GLN A CA  1 
ATOM   316 C C   . GLN A 1 49  ? 16.635 5.394   -12.704 1.00 13.08 ? 114 GLN A C   1 
ATOM   317 O O   . GLN A 1 49  ? 16.684 6.131   -13.695 1.00 13.41 ? 114 GLN A O   1 
ATOM   318 C CB  . GLN A 1 49  ? 14.851 5.854   -11.026 1.00 13.62 ? 114 GLN A CB  1 
ATOM   319 C CG  . GLN A 1 49  ? 13.480 5.567   -10.458 1.00 12.52 ? 114 GLN A CG  1 
ATOM   320 C CD  . GLN A 1 49  ? 13.082 6.613   -9.446  1.00 20.47 ? 114 GLN A CD  1 
ATOM   321 O OE1 . GLN A 1 49  ? 13.918 7.404   -9.004  1.00 21.37 ? 114 GLN A OE1 1 
ATOM   322 N NE2 . GLN A 1 49  ? 11.820 6.603   -9.039  1.00 19.45 ? 114 GLN A NE2 1 
ATOM   323 N N   . LEU A 1 50  ? 17.746 4.991   -12.062 1.00 12.23 ? 115 LEU A N   1 
ATOM   324 C CA  . LEU A 1 50  ? 19.061 5.343   -12.603 1.00 11.51 ? 115 LEU A CA  1 
ATOM   325 C C   . LEU A 1 50  ? 19.237 4.805   -14.008 1.00 12.92 ? 115 LEU A C   1 
ATOM   326 O O   . LEU A 1 50  ? 19.722 5.511   -14.897 1.00 13.95 ? 115 LEU A O   1 
ATOM   327 C CB  . LEU A 1 50  ? 20.201 4.815   -11.730 1.00 13.98 ? 115 LEU A CB  1 
ATOM   328 C CG  . LEU A 1 50  ? 20.380 5.348   -10.338 1.00 15.18 ? 115 LEU A CG  1 
ATOM   329 C CD1 . LEU A 1 50  ? 21.403 4.469   -9.616  1.00 16.87 ? 115 LEU A CD1 1 
ATOM   330 C CD2 . LEU A 1 50  ? 20.864 6.797   -10.439 1.00 14.74 ? 115 LEU A CD2 1 
ATOM   331 N N   . GLN A 1 51  ? 18.871 3.550   -14.205 1.00 11.42 ? 116 GLN A N   1 
ATOM   332 C CA  . GLN A 1 51  ? 19.119 2.933   -15.530 1.00 12.85 ? 116 GLN A CA  1 
ATOM   333 C C   . GLN A 1 51  ? 18.255 3.591   -16.603 1.00 15.20 ? 116 GLN A C   1 
ATOM   334 O O   . GLN A 1 51  ? 18.709 3.709   -17.730 1.00 16.45 ? 116 GLN A O   1 
ATOM   335 C CB  . GLN A 1 51  ? 18.835 1.438   -15.439 1.00 16.81 ? 116 GLN A CB  1 
ATOM   336 C CG  . GLN A 1 51  ? 19.782 0.722   -14.490 1.00 29.31 ? 116 GLN A CG  1 
ATOM   337 C CD  . GLN A 1 51  ? 19.475 -0.745  -14.320 1.00 34.93 ? 116 GLN A CD  1 
ATOM   338 O OE1 . GLN A 1 51  ? 20.082 -1.604  -14.954 1.00 25.90 ? 116 GLN A OE1 1 
ATOM   339 N NE2 . GLN A 1 51  ? 18.547 -1.040  -13.425 1.00 31.24 ? 116 GLN A NE2 1 
ATOM   340 N N   . GLU A 1 52  ? 17.040 3.970   -16.237 1.00 12.80 ? 117 GLU A N   1 
ATOM   341 C CA  . GLU A 1 52  ? 16.126 4.644   -17.192 1.00 15.82 ? 117 GLU A CA  1 
ATOM   342 C C   . GLU A 1 52  ? 16.675 6.027   -17.555 1.00 19.49 ? 117 GLU A C   1 
ATOM   343 O O   . GLU A 1 52  ? 16.333 6.519   -18.617 1.00 16.10 ? 117 GLU A O   1 
ATOM   344 C CB  . GLU A 1 52  ? 14.727 4.768   -16.587 1.00 19.05 ? 117 GLU A CB  1 
ATOM   345 C CG  . GLU A 1 52  ? 14.066 3.436   -16.294 1.00 25.14 ? 117 GLU A CG  1 
ATOM   346 C CD  . GLU A 1 52  ? 12.693 3.521   -15.646 1.00 45.46 ? 117 GLU A CD  1 
ATOM   347 O OE1 . GLU A 1 52  ? 12.411 4.532   -14.971 1.00 35.74 ? 117 GLU A OE1 1 
ATOM   348 O OE2 . GLU A 1 52  ? 11.901 2.578   -15.829 1.00 46.84 ? 117 GLU A OE2 1 
ATOM   349 N N   . GLU A 1 53  ? 17.432 6.649   -16.651 1.00 12.94 ? 118 GLU A N   1 
ATOM   350 C CA  . GLU A 1 53  ? 17.906 8.035   -16.915 1.00 15.76 ? 118 GLU A CA  1 
ATOM   351 C C   . GLU A 1 53  ? 19.122 8.022   -17.841 1.00 16.30 ? 118 GLU A C   1 
ATOM   352 O O   . GLU A 1 53  ? 19.331 9.008   -18.525 1.00 20.64 ? 118 GLU A O   1 
ATOM   353 C CB  . GLU A 1 53  ? 18.284 8.777   -15.627 1.00 15.27 ? 118 GLU A CB  1 
ATOM   354 C CG  . GLU A 1 53  ? 18.586 10.249  -15.818 1.00 23.25 ? 118 GLU A CG  1 
ATOM   355 C CD  . GLU A 1 53  ? 17.388 11.118  -16.158 1.00 27.56 ? 118 GLU A CD  1 
ATOM   356 O OE1 . GLU A 1 53  ? 16.257 10.651  -15.969 1.00 20.84 ? 118 GLU A OE1 1 
ATOM   357 O OE2 . GLU A 1 53  ? 17.598 12.253  -16.611 1.00 26.85 ? 118 GLU A OE2 1 
ATOM   358 N N   . ASP A 1 54  ? 19.869 6.921   -17.849 1.00 16.37 ? 119 ASP A N   1 
ATOM   359 C CA  . ASP A 1 54  ? 21.116 6.963   -18.613 1.00 16.84 ? 119 ASP A CA  1 
ATOM   360 C C   . ASP A 1 54  ? 21.368 5.587   -19.221 1.00 17.41 ? 119 ASP A C   1 
ATOM   361 O O   . ASP A 1 54  ? 21.767 4.650   -18.520 1.00 17.27 ? 119 ASP A O   1 
ATOM   362 C CB  . ASP A 1 54  ? 22.261 7.433   -17.719 1.00 15.29 ? 119 ASP A CB  1 
ATOM   363 C CG  . ASP A 1 54  ? 23.599 7.548   -18.453 1.00 23.44 ? 119 ASP A CG  1 
ATOM   364 O OD1 . ASP A 1 54  ? 23.710 7.118   -19.618 1.00 24.87 ? 119 ASP A OD1 1 
ATOM   365 O OD2 . ASP A 1 54  ? 24.528 8.135   -17.867 1.00 22.65 ? 119 ASP A OD2 1 
ATOM   366 N N   . ARG A 1 55  ? 21.184 5.500   -20.538 1.00 24.39 ? 120 ARG A N   1 
ATOM   367 C CA  . ARG A 1 55  ? 21.410 4.234   -21.277 1.00 22.99 ? 120 ARG A CA  1 
ATOM   368 C C   . ARG A 1 55  ? 22.899 3.868   -21.270 1.00 19.61 ? 120 ARG A C   1 
ATOM   369 O O   . ARG A 1 55  ? 23.232 2.728   -21.576 1.00 27.63 ? 120 ARG A O   1 
ATOM   370 C CB  . ARG A 1 55  ? 20.899 4.348   -22.714 1.00 24.23 ? 120 ARG A CB  1 
ATOM   371 N N   . GLY A 1 56  ? 23.761 4.817   -20.949 1.00 21.45 ? 121 GLY A N   1 
ATOM   372 C CA  . GLY A 1 56  ? 25.169 4.493   -20.805 1.00 19.97 ? 121 GLY A CA  1 
ATOM   373 C C   . GLY A 1 56  ? 25.519 3.715   -19.549 1.00 23.33 ? 121 GLY A C   1 
ATOM   374 O O   . GLY A 1 56  ? 26.689 3.365   -19.356 1.00 22.08 ? 121 GLY A O   1 
ATOM   375 N N   . ILE A 1 57  ? 24.549 3.462   -18.673 1.00 19.95 ? 122 ILE A N   1 
ATOM   376 C CA  . ILE A 1 57  ? 24.783 2.624   -17.501 1.00 18.05 ? 122 ILE A CA  1 
ATOM   377 C C   . ILE A 1 57  ? 24.629 1.156   -17.878 1.00 20.37 ? 122 ILE A C   1 
ATOM   378 O O   . ILE A 1 57  ? 23.557 0.725   -18.318 1.00 22.71 ? 122 ILE A O   1 
ATOM   379 C CB  . ILE A 1 57  ? 23.836 2.993   -16.351 1.00 17.28 ? 122 ILE A CB  1 
ATOM   380 C CG1 . ILE A 1 57  ? 24.092 4.418   -15.866 1.00 16.47 ? 122 ILE A CG1 1 
ATOM   381 C CG2 . ILE A 1 57  ? 23.924 1.958   -15.248 1.00 19.62 ? 122 ILE A CG2 1 
ATOM   382 C CD1 . ILE A 1 57  ? 23.039 4.886   -14.852 1.00 19.50 ? 122 ILE A CD1 1 
ATOM   383 N N   . ASP A 1 58  ? 25.695 0.378   -17.671 1.00 19.08 ? 123 ASP A N   1 
ATOM   384 C CA  . ASP A 1 58  ? 25.662 -1.056  -17.935 1.00 18.71 ? 123 ASP A CA  1 
ATOM   385 C C   . ASP A 1 58  ? 25.397 -1.860  -16.681 1.00 20.83 ? 123 ASP A C   1 
ATOM   386 O O   . ASP A 1 58  ? 24.867 -2.973  -16.766 1.00 22.61 ? 123 ASP A O   1 
ATOM   387 C CB  . ASP A 1 58  ? 26.991 -1.535  -18.527 1.00 16.76 ? 123 ASP A CB  1 
ATOM   388 C CG  . ASP A 1 58  ? 27.252 -0.979  -19.911 1.00 34.77 ? 123 ASP A CG  1 
ATOM   389 O OD1 . ASP A 1 58  ? 26.323 -0.972  -20.749 1.00 37.83 ? 123 ASP A OD1 1 
ATOM   390 O OD2 . ASP A 1 58  ? 28.398 -0.554  -20.164 1.00 46.67 ? 123 ASP A OD2 1 
ATOM   391 N N   . ARG A 1 59  ? 25.780 -1.267  -15.558 1.00 18.42 ? 124 ARG A N   1 
ATOM   392 C CA  . ARG A 1 59  ? 25.628 -1.993  -14.284 1.00 21.09 ? 124 ARG A CA  1 
ATOM   393 C C   . ARG A 1 59  ? 25.408 -1.023  -13.125 1.00 19.94 ? 124 ARG A C   1 
ATOM   394 O O   . ARG A 1 59  ? 26.089 -0.010  -13.088 1.00 16.77 ? 124 ARG A O   1 
ATOM   395 C CB  . ARG A 1 59  ? 26.879 -2.827  -14.014 1.00 19.71 ? 124 ARG A CB  1 
ATOM   396 C CG  . ARG A 1 59  ? 26.809 -3.700  -12.771 1.00 37.88 ? 124 ARG A CG  1 
ATOM   397 C CD  . ARG A 1 59  ? 28.115 -4.445  -12.561 1.00 46.39 ? 124 ARG A CD  1 
ATOM   398 N NE  . ARG A 1 59  ? 28.759 -4.100  -11.304 1.00 53.33 ? 124 ARG A NE  1 
ATOM   399 C CZ  . ARG A 1 59  ? 28.409 -4.595  -10.125 1.00 41.61 ? 124 ARG A CZ  1 
ATOM   400 N NH1 . ARG A 1 59  ? 27.423 -5.471  -10.046 1.00 43.10 ? 124 ARG A NH1 1 
ATOM   401 N NH2 . ARG A 1 59  ? 29.047 -4.220  -9.033  1.00 37.87 ? 124 ARG A NH2 1 
ATOM   402 N N   . VAL A 1 60  ? 24.412 -1.311  -12.289 1.00 16.46 ? 125 VAL A N   1 
ATOM   403 C CA  . VAL A 1 60  ? 24.203 -0.567  -11.051 1.00 14.41 ? 125 VAL A CA  1 
ATOM   404 C C   . VAL A 1 60  ? 23.955 -1.563  -9.928  1.00 15.99 ? 125 VAL A C   1 
ATOM   405 O O   . VAL A 1 60  ? 23.276 -2.579  -10.120 1.00 16.48 ? 125 VAL A O   1 
ATOM   406 C CB  . VAL A 1 60  ? 23.022 0.431   -11.125 1.00 19.66 ? 125 VAL A CB  1 
ATOM   407 C CG1 . VAL A 1 60  ? 23.413 1.675   -11.864 1.00 26.37 ? 125 VAL A CG1 1 
ATOM   408 C CG2 . VAL A 1 60  ? 21.794 -0.219  -11.769 1.00 17.58 ? 125 VAL A CG2 1 
ATOM   409 N N   . ALA A 1 61  ? 24.490 -1.261  -8.752  1.00 12.73 ? 126 ALA A N   1 
ATOM   410 C CA  . ALA A 1 61  ? 24.270 -2.109  -7.591  1.00 13.68 ? 126 ALA A CA  1 
ATOM   411 C C   . ALA A 1 61  ? 24.552 -1.292  -6.345  1.00 11.49 ? 126 ALA A C   1 
ATOM   412 O O   . ALA A 1 61  ? 25.320 -0.334  -6.384  1.00 11.09 ? 126 ALA A O   1 
ATOM   413 C CB  . ALA A 1 61  ? 25.168 -3.350  -7.624  1.00 14.14 ? 126 ALA A CB  1 
ATOM   414 N N   . ILE A 1 62  ? 23.917 -1.670  -5.242  1.00 11.24 ? 127 ILE A N   1 
ATOM   415 C CA  . ILE A 1 62  ? 24.179 -1.041  -3.953  1.00 10.82 ? 127 ILE A CA  1 
ATOM   416 C C   . ILE A 1 62  ? 24.693 -2.104  -2.990  1.00 13.65 ? 127 ILE A C   1 
ATOM   417 O O   . ILE A 1 62  ? 24.186 -3.229  -2.971  1.00 14.06 ? 127 ILE A O   1 
ATOM   418 C CB  . ILE A 1 62  ? 22.921 -0.324  -3.413  1.00 12.10 ? 127 ILE A CB  1 
ATOM   419 C CG1 . ILE A 1 62  ? 22.749 1.013   -4.143  1.00 10.51 ? 127 ILE A CG1 1 
ATOM   420 C CG2 . ILE A 1 62  ? 23.007 -0.080  -1.917  1.00 12.17 ? 127 ILE A CG2 1 
ATOM   421 C CD1 . ILE A 1 62  ? 21.399 1.646   -3.964  1.00 11.02 ? 127 ILE A CD1 1 
ATOM   422 N N   . TYR A 1 63  ? 25.738 -1.755  -2.239  1.00 11.00 ? 128 TYR A N   1 
ATOM   423 C CA  . TYR A 1 63  ? 26.372 -2.632  -1.266  1.00 13.55 ? 128 TYR A CA  1 
ATOM   424 C C   . TYR A 1 63  ? 26.422 -1.949  0.090   1.00 14.74 ? 128 TYR A C   1 
ATOM   425 O O   . TYR A 1 63  ? 26.398 -0.720  0.191   1.00 14.21 ? 128 TYR A O   1 
ATOM   426 C CB  . TYR A 1 63  ? 27.805 -3.002  -1.677  1.00 15.48 ? 128 TYR A CB  1 
ATOM   427 C CG  . TYR A 1 63  ? 27.897 -3.749  -2.967  1.00 16.61 ? 128 TYR A CG  1 
ATOM   428 C CD1 . TYR A 1 63  ? 27.863 -3.085  -4.184  1.00 16.53 ? 128 TYR A CD1 1 
ATOM   429 C CD2 . TYR A 1 63  ? 28.022 -5.131  -2.977  1.00 15.48 ? 128 TYR A CD2 1 
ATOM   430 C CE1 . TYR A 1 63  ? 27.948 -3.774  -5.371  1.00 18.84 ? 128 TYR A CE1 1 
ATOM   431 C CE2 . TYR A 1 63  ? 28.100 -5.834  -4.168  1.00 22.35 ? 128 TYR A CE2 1 
ATOM   432 C CZ  . TYR A 1 63  ? 28.056 -5.144  -5.359  1.00 23.66 ? 128 TYR A CZ  1 
ATOM   433 O OH  . TYR A 1 63  ? 28.141 -5.817  -6.549  1.00 31.01 ? 128 TYR A OH  1 
ATOM   434 N N   . SER A 1 64  ? 26.506 -2.758  1.143   1.00 14.04 ? 129 SER A N   1 
ATOM   435 C CA  . SER A 1 64  ? 26.710 -2.218  2.483   1.00 14.60 ? 129 SER A CA  1 
ATOM   436 C C   . SER A 1 64  ? 28.124 -1.657  2.583   1.00 17.53 ? 129 SER A C   1 
ATOM   437 O O   . SER A 1 64  ? 28.964 -1.915  1.718   1.00 19.61 ? 129 SER A O   1 
ATOM   438 C CB  . SER A 1 64  ? 26.512 -3.311  3.528   1.00 14.58 ? 129 SER A CB  1 
ATOM   439 O OG  . SER A 1 64  ? 27.591 -4.231  3.458   1.00 15.80 ? 129 SER A OG  1 
ATOM   440 N N   . PRO A 1 65  ? 28.427 -0.894  3.638   1.00 17.06 ? 130 PRO A N   1 
ATOM   441 C CA  . PRO A 1 65  ? 29.805 -0.399  3.781   1.00 25.92 ? 130 PRO A CA  1 
ATOM   442 C C   . PRO A 1 65  ? 30.816 -1.521  3.899   1.00 26.00 ? 130 PRO A C   1 
ATOM   443 O O   . PRO A 1 65  ? 31.969 -1.351  3.484   1.00 30.30 ? 130 PRO A O   1 
ATOM   444 C CB  . PRO A 1 65  ? 29.749 0.459   5.055   1.00 25.59 ? 130 PRO A CB  1 
ATOM   445 C CG  . PRO A 1 65  ? 28.353 0.288   5.615   1.00 31.91 ? 130 PRO A CG  1 
ATOM   446 C CD  . PRO A 1 65  ? 27.492 -0.148  4.498   1.00 16.41 ? 130 PRO A CD  1 
ATOM   447 N N   . ASP A 1 66  ? 30.408 -2.678  4.435   1.00 27.24 ? 131 ASP A N   1 
ATOM   448 C CA  . ASP A 1 66  ? 31.274 -3.854  4.487   1.00 24.77 ? 131 ASP A CA  1 
ATOM   449 C C   . ASP A 1 66  ? 31.362 -4.576  3.149   1.00 25.20 ? 131 ASP A C   1 
ATOM   450 O O   . ASP A 1 66  ? 32.076 -5.576  3.048   1.00 21.43 ? 131 ASP A O   1 
ATOM   451 C CB  . ASP A 1 66  ? 30.765 -4.840  5.541   1.00 23.89 ? 131 ASP A CB  1 
ATOM   452 C CG  . ASP A 1 66  ? 30.896 -4.310  6.952   1.00 30.54 ? 131 ASP A CG  1 
ATOM   453 O OD1 . ASP A 1 66  ? 31.588 -3.298  7.155   1.00 28.08 ? 131 ASP A OD1 1 
ATOM   454 O OD2 . ASP A 1 66  ? 30.292 -4.911  7.864   1.00 35.40 ? 131 ASP A OD2 1 
ATOM   455 N N   . GLY A 1 67  ? 30.623 -4.136  2.138   1.00 20.95 ? 132 GLY A N   1 
ATOM   456 C CA  . GLY A 1 67  ? 30.722 -4.725  0.823   1.00 18.43 ? 132 GLY A CA  1 
ATOM   457 C C   . GLY A 1 67  ? 29.775 -5.861  0.511   1.00 20.51 ? 132 GLY A C   1 
ATOM   458 O O   . GLY A 1 67  ? 30.062 -6.648  -0.394  1.00 21.66 ? 132 GLY A O   1 
ATOM   459 N N   . VAL A 1 68  ? 28.643 -5.968  1.200   1.00 17.58 ? 133 VAL A N   1 
ATOM   460 C CA  . VAL A 1 68  ? 27.682 -7.043  0.956   1.00 16.23 ? 133 VAL A CA  1 
ATOM   461 C C   . VAL A 1 68  ? 26.534 -6.476  0.130   1.00 15.69 ? 133 VAL A C   1 
ATOM   462 O O   . VAL A 1 68  ? 26.012 -5.405  0.452   1.00 13.15 ? 133 VAL A O   1 
ATOM   463 C CB  . VAL A 1 68  ? 27.161 -7.633  2.279   1.00 21.39 ? 133 VAL A CB  1 
ATOM   464 C CG1 . VAL A 1 68  ? 26.136 -8.727  2.004   1.00 14.55 ? 133 VAL A CG1 1 
ATOM   465 C CG2 . VAL A 1 68  ? 28.309 -8.136  3.151   1.00 22.73 ? 133 VAL A CG2 1 
ATOM   466 N N   . ARG A 1 69  ? 26.136 -7.194  -0.908  1.00 14.76 ? 134 ARG A N   1 
ATOM   467 C CA  . ARG A 1 69  ? 25.051 -6.711  -1.786  1.00 15.61 ? 134 ARG A CA  1 
ATOM   468 C C   . ARG A 1 69  ? 23.744 -6.522  -1.018  1.00 16.40 ? 134 ARG A C   1 
ATOM   469 O O   . ARG A 1 69  ? 23.365 -7.406  -0.261  1.00 14.92 ? 134 ARG A O   1 
ATOM   470 C CB  . ARG A 1 69  ? 24.793 -7.653  -2.962  1.00 16.36 ? 134 ARG A CB  1 
ATOM   471 C CG  . ARG A 1 69  ? 23.726 -7.152  -3.922  1.00 18.96 ? 134 ARG A CG  1 
ATOM   472 C CD  . ARG A 1 69  ? 24.310 -6.288  -5.015  1.00 26.99 ? 134 ARG A CD  1 
ATOM   473 N NE  . ARG A 1 69  ? 23.344 -5.988  -6.062  1.00 28.74 ? 134 ARG A NE  1 
ATOM   474 C CZ  . ARG A 1 69  ? 23.452 -6.382  -7.326  1.00 34.15 ? 134 ARG A CZ  1 
ATOM   475 N NH1 . ARG A 1 69  ? 24.492 -7.101  -7.711  1.00 31.37 ? 134 ARG A NH1 1 
ATOM   476 N NH2 . ARG A 1 69  ? 22.527 -6.046  -8.205  1.00 26.36 ? 134 ARG A NH2 1 
ATOM   477 N N   . VAL A 1 70  ? 23.088 -5.395  -1.276  1.00 12.82 ? 135 VAL A N   1 
ATOM   478 C CA  . VAL A 1 70  ? 21.814 -5.080  -0.639  1.00 11.03 ? 135 VAL A CA  1 
ATOM   479 C C   . VAL A 1 70  ? 20.681 -5.558  -1.539  1.00 14.85 ? 135 VAL A C   1 
ATOM   480 O O   . VAL A 1 70  ? 20.645 -5.234  -2.733  1.00 13.15 ? 135 VAL A O   1 
ATOM   481 C CB  . VAL A 1 70  ? 21.701 -3.570  -0.354  1.00 11.96 ? 135 VAL A CB  1 
ATOM   482 C CG1 . VAL A 1 70  ? 20.310 -3.215  0.155   1.00 9.03  ? 135 VAL A CG1 1 
ATOM   483 C CG2 . VAL A 1 70  ? 22.763 -3.135  0.658   1.00 12.49 ? 135 VAL A CG2 1 
ATOM   484 N N   . ALA A 1 71  ? 19.745 -6.316  -0.960  1.00 12.87 ? 136 ALA A N   1 
ATOM   485 C CA  . ALA A 1 71  ? 18.623 -6.850  -1.720  1.00 15.67 ? 136 ALA A CA  1 
ATOM   486 C C   . ALA A 1 71  ? 17.820 -5.732  -2.381  1.00 13.22 ? 136 ALA A C   1 
ATOM   487 O O   . ALA A 1 71  ? 17.623 -4.659  -1.805  1.00 13.15 ? 136 ALA A O   1 
ATOM   488 C CB  . ALA A 1 71  ? 17.710 -7.676  -0.808  1.00 12.90 ? 136 ALA A CB  1 
ATOM   489 N N   . ALA A 1 72  ? 17.336 -5.998  -3.599  1.00 12.93 ? 137 ALA A N   1 
ATOM   490 C CA  . ALA A 1 72  ? 16.586 -4.979  -4.333  1.00 14.45 ? 137 ALA A CA  1 
ATOM   491 C C   . ALA A 1 72  ? 15.283 -4.618  -3.633  1.00 16.80 ? 137 ALA A C   1 
ATOM   492 O O   . ALA A 1 72  ? 14.802 -3.483  -3.749  1.00 14.45 ? 137 ALA A O   1 
ATOM   493 C CB  . ALA A 1 72  ? 16.293 -5.455  -5.757  1.00 16.62 ? 137 ALA A CB  1 
ATOM   494 N N   . SER A 1 73  ? 14.706 -5.560  -2.901  1.00 12.10 ? 138 SER A N   1 
ATOM   495 C CA  A SER A 1 73  ? 13.405 -5.358  -2.281  0.59 16.03 ? 138 SER A CA  1 
ATOM   496 C CA  B SER A 1 73  ? 13.505 -5.358  -2.281  0.41 16.11 ? 138 SER A CA  1 
ATOM   497 C C   . SER A 1 73  ? 13.472 -4.509  -1.029  1.00 17.37 ? 138 SER A C   1 
ATOM   498 O O   . SER A 1 73  ? 12.417 -4.133  -0.497  1.00 20.53 ? 138 SER A O   1 
ATOM   499 C CB  A SER A 1 73  ? 12.788 -6.717  -1.956  0.59 19.27 ? 138 SER A CB  1 
ATOM   500 C CB  B SER A 1 73  ? 12.888 -6.717  -1.956  0.41 19.25 ? 138 SER A CB  1 
ATOM   501 O OG  A SER A 1 73  ? 13.673 -7.433  -1.109  0.59 19.69 ? 138 SER A OG  1 
ATOM   502 O OG  B SER A 1 73  ? 12.592 -7.390  -3.170  0.41 21.94 ? 138 SER A OG  1 
ATOM   503 N N   . THR A 1 74  ? 14.677 -4.199  -0.563  1.00 14.09 ? 139 THR A N   1 
ATOM   504 C CA  . THR A 1 74  ? 14.864 -3.429  0.660   1.00 16.93 ? 139 THR A CA  1 
ATOM   505 C C   . THR A 1 74  ? 14.321 -2.014  0.508   1.00 19.86 ? 139 THR A C   1 
ATOM   506 O O   . THR A 1 74  ? 14.571 -1.337  -0.501  1.00 13.28 ? 139 THR A O   1 
ATOM   507 C CB  . THR A 1 74  ? 16.347 -3.372  1.010   1.00 22.49 ? 139 THR A CB  1 
ATOM   508 O OG1 . THR A 1 74  ? 16.861 -4.707  1.122   1.00 24.83 ? 139 THR A OG1 1 
ATOM   509 C CG2 . THR A 1 74  ? 16.586 -2.606  2.322   1.00 16.66 ? 139 THR A CG2 1 
ATOM   510 N N   . GLY A 1 75  ? 13.588 -1.572  1.530   1.00 13.53 ? 140 GLY A N   1 
ATOM   511 C CA  . GLY A 1 75  ? 13.021 -0.235  1.514   1.00 11.21 ? 140 GLY A CA  1 
ATOM   512 C C   . GLY A 1 75  ? 14.089 0.842   1.533   1.00 13.14 ? 140 GLY A C   1 
ATOM   513 O O   . GLY A 1 75  ? 15.143 0.700   2.159   1.00 12.08 ? 140 GLY A O   1 
ATOM   514 N N   . ILE A 1 76  ? 13.800 1.941   0.828   1.00 11.68 ? 141 ILE A N   1 
ATOM   515 C CA  . ILE A 1 76  ? 14.704 3.088   0.832   1.00 10.78 ? 141 ILE A CA  1 
ATOM   516 C C   . ILE A 1 76  ? 14.895 3.601   2.257   1.00 12.11 ? 141 ILE A C   1 
ATOM   517 O O   . ILE A 1 76  ? 16.003 3.994   2.644   1.00 12.48 ? 141 ILE A O   1 
ATOM   518 C CB  . ILE A 1 76  ? 14.172 4.193   -0.107  1.00 12.89 ? 141 ILE A CB  1 
ATOM   519 C CG1 . ILE A 1 76  ? 14.453 3.858   -1.576  1.00 11.15 ? 141 ILE A CG1 1 
ATOM   520 C CG2 . ILE A 1 76  ? 14.837 5.531   0.201   1.00 12.88 ? 141 ILE A CG2 1 
ATOM   521 C CD1 . ILE A 1 76  ? 15.860 3.393   -1.866  1.00 12.00 ? 141 ILE A CD1 1 
ATOM   522 N N   . ASP A 1 77  ? 13.839 3.555   3.081   1.00 15.70 ? 142 ASP A N   1 
ATOM   523 C CA  . ASP A 1 77  ? 13.998 4.008   4.464   1.00 17.18 ? 142 ASP A CA  1 
ATOM   524 C C   . ASP A 1 77  ? 15.069 3.201   5.197   1.00 16.17 ? 142 ASP A C   1 
ATOM   525 O O   . ASP A 1 77  ? 15.865 3.764   5.958   1.00 15.20 ? 142 ASP A O   1 
ATOM   526 C CB  . ASP A 1 77  ? 12.666 3.961   5.222   1.00 15.95 ? 142 ASP A CB  1 
ATOM   527 C CG  . ASP A 1 77  ? 11.996 2.603   5.189   1.00 21.40 ? 142 ASP A CG  1 
ATOM   528 O OD1 . ASP A 1 77  ? 12.447 1.688   4.468   1.00 18.56 ? 142 ASP A OD1 1 
ATOM   529 O OD2 . ASP A 1 77  ? 10.978 2.457   5.900   1.00 21.70 ? 142 ASP A OD2 1 
ATOM   530 N N   . LEU A 1 78  ? 15.111 1.883   4.969   1.00 11.56 ? 143 LEU A N   1 
ATOM   531 C CA  . LEU A 1 78  ? 16.127 1.054   5.619   1.00 11.88 ? 143 LEU A CA  1 
ATOM   532 C C   . LEU A 1 78  ? 17.513 1.332   5.050   1.00 13.06 ? 143 LEU A C   1 
ATOM   533 O O   . LEU A 1 78  ? 18.499 1.396   5.793   1.00 15.95 ? 143 LEU A O   1 
ATOM   534 C CB  . LEU A 1 78  ? 15.771 -0.420  5.447   1.00 14.15 ? 143 LEU A CB  1 
ATOM   535 C CG  . LEU A 1 78  ? 14.410 -0.771  6.045   1.00 12.94 ? 143 LEU A CG  1 
ATOM   536 C CD1 . LEU A 1 78  ? 14.159 -2.252  5.928   1.00 8.90  ? 143 LEU A CD1 1 
ATOM   537 C CD2 . LEU A 1 78  ? 14.371 -0.335  7.495   1.00 20.69 ? 143 LEU A CD2 1 
ATOM   538 N N   . LEU A 1 79  ? 17.608 1.487   3.731   1.00 11.96 ? 144 LEU A N   1 
ATOM   539 C CA  . LEU A 1 79  ? 18.889 1.808   3.108   1.00 13.30 ? 144 LEU A CA  1 
ATOM   540 C C   . LEU A 1 79  ? 19.489 3.059   3.733   1.00 13.28 ? 144 LEU A C   1 
ATOM   541 O O   . LEU A 1 79  ? 20.679 3.103   4.064   1.00 15.01 ? 144 LEU A O   1 
ATOM   542 C CB  . LEU A 1 79  ? 18.701 2.016   1.605   1.00 14.18 ? 144 LEU A CB  1 
ATOM   543 C CG  . LEU A 1 79  ? 19.956 2.531   0.887   1.00 12.44 ? 144 LEU A CG  1 
ATOM   544 C CD1 . LEU A 1 79  ? 21.040 1.456   0.877   1.00 15.44 ? 144 LEU A CD1 1 
ATOM   545 C CD2 . LEU A 1 79  ? 19.643 3.064   -0.519  1.00 13.15 ? 144 LEU A CD2 1 
ATOM   546 N N   . LEU A 1 80  ? 18.674 4.087   3.912   1.00 12.19 ? 145 LEU A N   1 
ATOM   547 C CA  . LEU A 1 80  ? 19.217 5.367   4.343   1.00 15.29 ? 145 LEU A CA  1 
ATOM   548 C C   . LEU A 1 80  ? 19.456 5.442   5.844   1.00 16.72 ? 145 LEU A C   1 
ATOM   549 O O   . LEU A 1 80  ? 19.723 6.539   6.343   1.00 18.16 ? 145 LEU A O   1 
ATOM   550 C CB  . LEU A 1 80  ? 18.301 6.510   3.901   1.00 17.83 ? 145 LEU A CB  1 
ATOM   551 C CG  . LEU A 1 80  ? 18.182 6.593   2.377   1.00 17.99 ? 145 LEU A CG  1 
ATOM   552 C CD1 . LEU A 1 80  ? 17.204 7.672   1.987   1.00 18.34 ? 145 LEU A CD1 1 
ATOM   553 C CD2 . LEU A 1 80  ? 19.542 6.847   1.761   1.00 18.99 ? 145 LEU A CD2 1 
ATOM   554 N N   . LEU A 1 81  ? 19.374 4.323   6.570   1.00 14.90 ? 146 LEU A N   1 
ATOM   555 C CA  . LEU A 1 81  ? 19.771 4.319   7.974   1.00 15.95 ? 146 LEU A CA  1 
ATOM   556 C C   . LEU A 1 81  ? 21.279 4.383   8.160   1.00 20.37 ? 146 LEU A C   1 
ATOM   557 O O   . LEU A 1 81  ? 21.739 4.653   9.275   1.00 21.99 ? 146 LEU A O   1 
ATOM   558 C CB  . LEU A 1 81  ? 19.224 3.067   8.667   1.00 14.89 ? 146 LEU A CB  1 
ATOM   559 C CG  . LEU A 1 81  ? 17.702 3.017   8.791   1.00 18.92 ? 146 LEU A CG  1 
ATOM   560 C CD1 . LEU A 1 81  ? 17.305 1.798   9.571   1.00 20.79 ? 146 LEU A CD1 1 
ATOM   561 C CD2 . LEU A 1 81  ? 17.167 4.260   9.499   1.00 23.44 ? 146 LEU A CD2 1 
ATOM   562 N N   . ASP A 1 82  ? 22.059 4.146   7.111   1.00 15.81 ? 147 ASP A N   1 
ATOM   563 C CA  . ASP A 1 82  ? 23.503 4.066   7.263   1.00 18.22 ? 147 ASP A CA  1 
ATOM   564 C C   . ASP A 1 82  ? 24.148 4.340   5.917   1.00 17.25 ? 147 ASP A C   1 
ATOM   565 O O   . ASP A 1 82  ? 23.469 4.483   4.892   1.00 15.12 ? 147 ASP A O   1 
ATOM   566 C CB  . ASP A 1 82  ? 23.919 2.692   7.808   1.00 23.96 ? 147 ASP A CB  1 
ATOM   567 C CG  . ASP A 1 82  ? 25.343 2.670   8.359   1.00 28.07 ? 147 ASP A CG  1 
ATOM   568 O OD1 . ASP A 1 82  ? 25.945 3.748   8.565   1.00 26.45 ? 147 ASP A OD1 1 
ATOM   569 O OD2 . ASP A 1 82  ? 25.850 1.557   8.619   1.00 40.01 ? 147 ASP A OD2 1 
ATOM   570 N N   . ASP A 1 83  ? 25.474 4.400   5.933   1.00 17.64 ? 148 ASP A N   1 
ATOM   571 C CA  . ASP A 1 83  ? 26.212 4.592   4.696   1.00 16.92 ? 148 ASP A CA  1 
ATOM   572 C C   . ASP A 1 83  ? 25.971 3.415   3.757   1.00 19.42 ? 148 ASP A C   1 
ATOM   573 O O   . ASP A 1 83  ? 25.538 2.336   4.167   1.00 17.00 ? 148 ASP A O   1 
ATOM   574 C CB  . ASP A 1 83  ? 27.709 4.707   4.964   1.00 18.66 ? 148 ASP A CB  1 
ATOM   575 C CG  . ASP A 1 83  ? 28.072 5.890   5.841   1.00 26.04 ? 148 ASP A CG  1 
ATOM   576 O OD1 . ASP A 1 83  ? 27.226 6.778   6.073   1.00 21.51 ? 148 ASP A OD1 1 
ATOM   577 O OD2 . ASP A 1 83  ? 29.231 5.924   6.288   1.00 27.96 ? 148 ASP A OD2 1 
ATOM   578 N N   . PHE A 1 84  ? 26.281 3.617   2.483   1.00 15.17 ? 149 PHE A N   1 
ATOM   579 C CA  . PHE A 1 84  ? 26.229 2.497   1.552   1.00 12.75 ? 149 PHE A CA  1 
ATOM   580 C C   . PHE A 1 84  ? 27.130 2.812   0.371   1.00 15.18 ? 149 PHE A C   1 
ATOM   581 O O   . PHE A 1 84  ? 27.613 3.934   0.211   1.00 16.20 ? 149 PHE A O   1 
ATOM   582 C CB  . PHE A 1 84  ? 24.792 2.187   1.106   1.00 13.14 ? 149 PHE A CB  1 
ATOM   583 C CG  . PHE A 1 84  ? 24.087 3.325   0.396   1.00 13.42 ? 149 PHE A CG  1 
ATOM   584 C CD1 . PHE A 1 84  ? 23.377 4.279   1.111   1.00 13.26 ? 149 PHE A CD1 1 
ATOM   585 C CD2 . PHE A 1 84  ? 24.097 3.402   -0.995  1.00 14.29 ? 149 PHE A CD2 1 
ATOM   586 C CE1 . PHE A 1 84  ? 22.714 5.311   0.454   1.00 14.14 ? 149 PHE A CE1 1 
ATOM   587 C CE2 . PHE A 1 84  ? 23.441 4.424   -1.661  1.00 12.23 ? 149 PHE A CE2 1 
ATOM   588 C CZ  . PHE A 1 84  ? 22.746 5.385   -0.930  1.00 12.69 ? 149 PHE A CZ  1 
ATOM   589 N N   . LYS A 1 85  ? 27.348 1.774   -0.430  1.00 10.79 ? 150 LYS A N   1 
ATOM   590 C CA  . LYS A 1 85  ? 28.142 1.949   -1.657  1.00 11.84 ? 150 LYS A CA  1 
ATOM   591 C C   . LYS A 1 85  ? 27.205 1.869   -2.861  1.00 14.62 ? 150 LYS A C   1 
ATOM   592 O O   . LYS A 1 85  ? 26.363 0.997   -2.888  1.00 12.46 ? 150 LYS A O   1 
ATOM   593 C CB  . LYS A 1 85  ? 29.246 0.893   -1.731  1.00 13.99 ? 150 LYS A CB  1 
ATOM   594 C CG  . LYS A 1 85  ? 30.302 0.974   -0.641  1.00 19.80 ? 150 LYS A CG  1 
ATOM   595 C CD  . LYS A 1 85  ? 31.375 -0.068  -0.831  1.00 31.83 ? 150 LYS A CD  1 
ATOM   596 C CE  . LYS A 1 85  ? 32.021 -0.525  0.457   1.00 40.93 ? 150 LYS A CE  1 
ATOM   597 N NZ  . LYS A 1 85  ? 32.705 -1.827  0.279   1.00 44.06 ? 150 LYS A NZ  1 
ATOM   598 N N   . LEU A 1 86  ? 27.359 2.822   -3.776  1.00 12.29 ? 151 LEU A N   1 
ATOM   599 C CA  . LEU A 1 86  ? 26.589 2.787   -5.009  1.00 10.91 ? 151 LEU A CA  1 
ATOM   600 C C   . LEU A 1 86  ? 27.572 2.598   -6.151  1.00 13.42 ? 151 LEU A C   1 
ATOM   601 O O   . LEU A 1 86  ? 28.476 3.414   -6.322  1.00 15.35 ? 151 LEU A O   1 
ATOM   602 C CB  . LEU A 1 86  ? 25.773 4.072   -5.189  1.00 14.44 ? 151 LEU A CB  1 
ATOM   603 C CG  . LEU A 1 86  ? 25.054 4.274   -6.521  1.00 14.30 ? 151 LEU A CG  1 
ATOM   604 C CD1 . LEU A 1 86  ? 24.044 3.164   -6.797  1.00 12.96 ? 151 LEU A CD1 1 
ATOM   605 C CD2 . LEU A 1 86  ? 24.380 5.646   -6.559  1.00 16.05 ? 151 LEU A CD2 1 
ATOM   606 N N   . VAL A 1 87  ? 27.431 1.498   -6.890  1.00 12.44 ? 152 VAL A N   1 
ATOM   607 C CA  . VAL A 1 87  ? 28.293 1.202   -8.024  1.00 10.49 ? 152 VAL A CA  1 
ATOM   608 C C   . VAL A 1 87  ? 27.549 1.580   -9.291  1.00 13.05 ? 152 VAL A C   1 
ATOM   609 O O   . VAL A 1 87  ? 26.416 1.132   -9.513  1.00 14.01 ? 152 VAL A O   1 
ATOM   610 C CB  . VAL A 1 87  ? 28.703 -0.280  -8.054  1.00 15.62 ? 152 VAL A CB  1 
ATOM   611 C CG1 . VAL A 1 87  ? 29.571 -0.567  -9.281  1.00 20.47 ? 152 VAL A CG1 1 
ATOM   612 C CG2 . VAL A 1 87  ? 29.436 -0.640  -6.774  1.00 18.02 ? 152 VAL A CG2 1 
ATOM   613 N N   . ILE A 1 88  ? 28.172 2.411   -10.115 1.00 13.90 ? 153 ILE A N   1 
ATOM   614 C CA  . ILE A 1 88  ? 27.620 2.779   -11.410 1.00 14.86 ? 153 ILE A CA  1 
ATOM   615 C C   . ILE A 1 88  ? 28.717 2.489   -12.412 1.00 13.32 ? 153 ILE A C   1 
ATOM   616 O O   . ILE A 1 88  ? 29.726 3.201   -12.440 1.00 14.43 ? 153 ILE A O   1 
ATOM   617 C CB  . ILE A 1 88  ? 27.185 4.248   -11.486 1.00 16.28 ? 153 ILE A CB  1 
ATOM   618 C CG1 . ILE A 1 88  ? 26.188 4.578   -10.376 1.00 10.93 ? 153 ILE A CG1 1 
ATOM   619 C CG2 . ILE A 1 88  ? 26.560 4.542   -12.849 1.00 10.53 ? 153 ILE A CG2 1 
ATOM   620 C CD1 . ILE A 1 88  ? 25.789 6.035   -10.361 1.00 14.46 ? 153 ILE A CD1 1 
ATOM   621 N N   . ASN A 1 89  ? 28.536 1.441   -13.215 1.00 14.50 ? 154 ASN A N   1 
ATOM   622 C CA  . ASN A 1 89  ? 29.536 0.986   -14.192 1.00 18.01 ? 154 ASN A CA  1 
ATOM   623 C C   . ASN A 1 89  ? 30.812 0.682   -13.413 1.00 16.98 ? 154 ASN A C   1 
ATOM   624 O O   . ASN A 1 89  ? 30.763 -0.154  -12.495 1.00 19.52 ? 154 ASN A O   1 
ATOM   625 C CB  . ASN A 1 89  ? 29.667 2.013   -15.317 1.00 17.19 ? 154 ASN A CB  1 
ATOM   626 C CG  . ASN A 1 89  ? 28.500 1.975   -16.276 1.00 17.05 ? 154 ASN A CG  1 
ATOM   627 O OD1 . ASN A 1 89  ? 27.618 1.116   -16.175 1.00 17.07 ? 154 ASN A OD1 1 
ATOM   628 N ND2 . ASN A 1 89  ? 28.514 2.881   -17.247 1.00 14.54 ? 154 ASN A ND2 1 
ATOM   629 N N   . ASP A 1 90  ? 31.946 1.321   -13.699 1.00 16.55 ? 155 ASP A N   1 
ATOM   630 C CA  . ASP A 1 90  ? 33.188 0.975   -13.019 1.00 19.18 ? 155 ASP A CA  1 
ATOM   631 C C   . ASP A 1 90  ? 33.545 1.921   -11.877 1.00 22.75 ? 155 ASP A C   1 
ATOM   632 O O   . ASP A 1 90  ? 34.657 1.840   -11.347 1.00 24.24 ? 155 ASP A O   1 
ATOM   633 C CB  . ASP A 1 90  ? 34.340 0.906   -14.025 1.00 19.62 ? 155 ASP A CB  1 
ATOM   634 C CG  . ASP A 1 90  ? 34.450 2.147   -14.886 1.00 19.31 ? 155 ASP A CG  1 
ATOM   635 O OD1 . ASP A 1 90  ? 33.550 3.013   -14.836 1.00 21.48 ? 155 ASP A OD1 1 
ATOM   636 O OD2 . ASP A 1 90  ? 35.477 2.276   -15.582 1.00 26.87 ? 155 ASP A OD2 1 
ATOM   637 N N   . LEU A 1 91  ? 32.631 2.787   -11.458 1.00 15.47 ? 156 LEU A N   1 
ATOM   638 C CA  . LEU A 1 91  ? 32.887 3.707   -10.362 1.00 14.15 ? 156 LEU A CA  1 
ATOM   639 C C   . LEU A 1 91  ? 32.072 3.285   -9.148  1.00 15.33 ? 156 LEU A C   1 
ATOM   640 O O   . LEU A 1 91  ? 30.900 2.916   -9.277  1.00 16.16 ? 156 LEU A O   1 
ATOM   641 C CB  . LEU A 1 91  ? 32.528 5.146   -10.749 1.00 18.21 ? 156 LEU A CB  1 
ATOM   642 C CG  . LEU A 1 91  ? 33.382 5.747   -11.872 1.00 18.26 ? 156 LEU A CG  1 
ATOM   643 C CD1 . LEU A 1 91  ? 32.846 7.107   -12.278 1.00 14.63 ? 156 LEU A CD1 1 
ATOM   644 C CD2 . LEU A 1 91  ? 34.822 5.823   -11.430 1.00 18.49 ? 156 LEU A CD2 1 
ATOM   645 N N   . THR A 1 92  ? 32.702 3.325   -7.979  1.00 15.60 ? 157 THR A N   1 
ATOM   646 C CA  . THR A 1 92  ? 32.033 3.061   -6.709  1.00 13.13 ? 157 THR A CA  1 
ATOM   647 C C   . THR A 1 92  ? 31.972 4.357   -5.916  1.00 17.16 ? 157 THR A C   1 
ATOM   648 O O   . THR A 1 92  ? 33.003 4.995   -5.685  1.00 19.50 ? 157 THR A O   1 
ATOM   649 C CB  . THR A 1 92  ? 32.765 1.995   -5.890  1.00 18.21 ? 157 THR A CB  1 
ATOM   650 O OG1 . THR A 1 92  ? 32.853 0.789   -6.644  1.00 20.96 ? 157 THR A OG1 1 
ATOM   651 C CG2 . THR A 1 92  ? 31.993 1.697   -4.625  1.00 17.70 ? 157 THR A CG2 1 
ATOM   652 N N   . TYR A 1 93  ? 30.771 4.758   -5.513  1.00 13.97 ? 158 TYR A N   1 
ATOM   653 C CA  . TYR A 1 93  ? 30.592 5.923   -4.661  1.00 16.42 ? 158 TYR A CA  1 
ATOM   654 C C   . TYR A 1 93  ? 30.261 5.482   -3.248  1.00 19.95 ? 158 TYR A C   1 
ATOM   655 O O   . TYR A 1 93  ? 29.402 4.618   -3.049  1.00 15.95 ? 158 TYR A O   1 
ATOM   656 C CB  . TYR A 1 93  ? 29.492 6.863   -5.164  1.00 20.17 ? 158 TYR A CB  1 
ATOM   657 C CG  . TYR A 1 93  ? 29.677 7.293   -6.590  1.00 18.32 ? 158 TYR A CG  1 
ATOM   658 C CD1 . TYR A 1 93  ? 29.264 6.497   -7.648  1.00 18.05 ? 158 TYR A CD1 1 
ATOM   659 C CD2 . TYR A 1 93  ? 30.342 8.477   -6.873  1.00 20.61 ? 158 TYR A CD2 1 
ATOM   660 C CE1 . TYR A 1 93  ? 29.466 6.908   -8.963  1.00 16.67 ? 158 TYR A CE1 1 
ATOM   661 C CE2 . TYR A 1 93  ? 30.551 8.889   -8.167  1.00 22.19 ? 158 TYR A CE2 1 
ATOM   662 C CZ  . TYR A 1 93  ? 30.115 8.108   -9.205  1.00 22.42 ? 158 TYR A CZ  1 
ATOM   663 O OH  . TYR A 1 93  ? 30.338 8.538   -10.491 1.00 27.69 ? 158 TYR A OH  1 
ATOM   664 N N   . HIS A 1 94  ? 30.864 6.074   -2.320  1.00 16.03 ? 159 HIS A N   1 
ATOM   665 C CA  A HIS A 1 94  ? 30.593 5.922   -0.863  0.44 15.67 ? 159 HIS A CA  1 
ATOM   666 C CA  B HIS A 1 94  ? 30.529 5.969   -0.846  0.56 15.52 ? 159 HIS A CA  1 
ATOM   667 C C   . HIS A 1 94  ? 29.553 7.074   -0.536  1.00 18.17 ? 159 HIS A C   1 
ATOM   668 O O   . HIS A 1 94  ? 29.838 8.306   -0.547  1.00 22.12 ? 159 HIS A O   1 
ATOM   669 C CB  A HIS A 1 94  ? 31.874 5.956   -0.032  0.44 20.65 ? 159 HIS A CB  1 
ATOM   670 C CB  B HIS A 1 94  ? 31.819 6.027   -0.032  0.56 20.61 ? 159 HIS A CB  1 
ATOM   671 C CG  A HIS A 1 94  ? 32.852 4.927   -0.487  0.44 23.39 ? 159 HIS A CG  1 
ATOM   672 C CG  B HIS A 1 94  ? 31.557 5.881   1.429   0.56 21.32 ? 159 HIS A CG  1 
ATOM   673 N ND1 A HIS A 1 94  ? 32.591 3.573   -0.399  0.44 26.23 ? 159 HIS A ND1 1 
ATOM   674 N ND1 B HIS A 1 94  ? 32.491 6.237   2.382   0.56 32.74 ? 159 HIS A ND1 1 
ATOM   675 C CD2 A HIS A 1 94  ? 34.071 5.039   -1.056  0.44 24.54 ? 159 HIS A CD2 1 
ATOM   676 C CD2 B HIS A 1 94  ? 30.474 5.447   2.106   0.56 22.68 ? 159 HIS A CD2 1 
ATOM   677 C CE1 A HIS A 1 94  ? 33.613 2.897   -0.881  0.44 27.14 ? 159 HIS A CE1 1 
ATOM   678 C CE1 B HIS A 1 94  ? 31.997 6.017   3.583   0.56 30.91 ? 159 HIS A CE1 1 
ATOM   679 N NE2 A HIS A 1 94  ? 34.533 3.772   -1.291  0.44 25.21 ? 159 HIS A NE2 1 
ATOM   680 N NE2 B HIS A 1 94  ? 30.761 5.532   3.441   0.56 27.81 ? 159 HIS A NE2 1 
ATOM   681 N N   . VAL A 1 95  ? 28.349 6.553   -0.236  1.00 17.31 ? 160 VAL A N   1 
ATOM   682 C CA  . VAL A 1 95  ? 27.261 7.479   0.051   1.00 15.91 ? 160 VAL A CA  1 
ATOM   683 C C   . VAL A 1 95  ? 27.074 7.544   1.557   1.00 20.66 ? 160 VAL A C   1 
ATOM   684 O O   . VAL A 1 95  ? 27.024 6.508   2.229   1.00 16.56 ? 160 VAL A O   1 
ATOM   685 C CB  . VAL A 1 95  ? 25.966 7.046   -0.649  1.00 14.81 ? 160 VAL A CB  1 
ATOM   686 C CG1 . VAL A 1 95  ? 24.885 8.098   -0.424  1.00 13.12 ? 160 VAL A CG1 1 
ATOM   687 C CG2 . VAL A 1 95  ? 26.229 6.783   -2.124  1.00 14.78 ? 160 VAL A CG2 1 
ATOM   688 N N   . ARG A 1 96  ? 26.996 8.769   2.069   1.00 18.48 ? 161 ARG A N   1 
ATOM   689 C CA  . ARG A 1 96  ? 26.812 8.969   3.519   1.00 16.78 ? 161 ARG A CA  1 
ATOM   690 C C   . ARG A 1 96  ? 25.531 9.773   3.756   1.00 17.30 ? 161 ARG A C   1 
ATOM   691 O O   . ARG A 1 96  ? 25.588 10.995  3.788   1.00 26.39 ? 161 ARG A O   1 
ATOM   692 C CB  . ARG A 1 96  ? 28.036 9.660   4.106   1.00 23.40 ? 161 ARG A CB  1 
ATOM   693 C CG  . ARG A 1 96  ? 29.343 8.966   3.761   1.00 23.45 ? 161 ARG A CG  1 
ATOM   694 C CD  . ARG A 1 96  ? 30.483 9.498   4.597   1.00 35.71 ? 161 ARG A CD  1 
ATOM   695 N NE  . ARG A 1 96  ? 31.270 10.456  3.842   1.00 49.24 ? 161 ARG A NE  1 
ATOM   696 C CZ  . ARG A 1 96  ? 32.445 10.185  3.290   1.00 52.60 ? 161 ARG A CZ  1 
ATOM   697 N NH1 . ARG A 1 96  ? 32.972 8.980   3.416   1.00 50.96 ? 161 ARG A NH1 1 
ATOM   698 N NH2 . ARG A 1 96  ? 33.093 11.120  2.620   1.00 61.79 ? 161 ARG A NH2 1 
ATOM   699 N N   . PRO A 1 97  ? 24.372 9.119   3.917   1.00 19.63 ? 162 PRO A N   1 
ATOM   700 C CA  . PRO A 1 97  ? 23.137 9.856   4.177   1.00 16.08 ? 162 PRO A CA  1 
ATOM   701 C C   . PRO A 1 97  ? 23.144 10.431  5.575   1.00 20.36 ? 162 PRO A C   1 
ATOM   702 O O   . PRO A 1 97  ? 23.860 9.932   6.462   1.00 22.95 ? 162 PRO A O   1 
ATOM   703 C CB  . PRO A 1 97  ? 22.033 8.800   4.030   1.00 19.96 ? 162 PRO A CB  1 
ATOM   704 C CG  . PRO A 1 97  ? 22.702 7.486   3.921   1.00 21.12 ? 162 PRO A CG  1 
ATOM   705 C CD  . PRO A 1 97  ? 24.178 7.660   3.848   1.00 17.28 ? 162 PRO A CD  1 
ATOM   706 N N   . PRO A 1 98  ? 22.340 11.460  5.825   1.00 20.23 ? 163 PRO A N   1 
ATOM   707 C CA  . PRO A 1 98  ? 22.212 11.983  7.188   1.00 19.30 ? 163 PRO A CA  1 
ATOM   708 C C   . PRO A 1 98  ? 21.316 11.091  8.028   1.00 29.33 ? 163 PRO A C   1 
ATOM   709 O O   . PRO A 1 98  ? 20.288 10.593  7.565   1.00 27.50 ? 163 PRO A O   1 
ATOM   710 C CB  . PRO A 1 98  ? 21.579 13.361  6.981   1.00 21.25 ? 163 PRO A CB  1 
ATOM   711 C CG  . PRO A 1 98  ? 20.778 13.192  5.749   1.00 26.48 ? 163 PRO A CG  1 
ATOM   712 C CD  . PRO A 1 98  ? 21.596 12.282  4.856   1.00 20.80 ? 163 PRO A CD  1 
ATOM   713 N N   . LYS A 1 99  ? 21.704 10.920  9.287   1.00 32.36 ? 164 LYS A N   1 
ATOM   714 C CA  . LYS A 1 99  ? 20.956 10.063  10.195  1.00 36.93 ? 164 LYS A CA  1 
ATOM   715 C C   . LYS A 1 99  ? 19.608 10.687  10.532  1.00 34.09 ? 164 LYS A C   1 
ATOM   716 O O   . LYS A 1 99  ? 19.499 11.901  10.725  1.00 42.94 ? 164 LYS A O   1 
ATOM   717 C CB  . LYS A 1 99  ? 21.755 9.822   11.475  1.00 40.06 ? 164 LYS A CB  1 
ATOM   718 N N   . ARG A 1 100 ? 18.576 9.851   10.574  1.00 31.69 ? 165 ARG A N   1 
ATOM   719 C CA  . ARG A 1 100 ? 17.197 10.282  10.809  1.00 38.97 ? 165 ARG A CA  1 
ATOM   720 C C   . ARG A 1 100 ? 16.580 9.723   12.095  1.00 56.02 ? 165 ARG A C   1 
ATOM   721 O O   . ARG A 1 100 ? 16.021 8.619   12.104  1.00 52.63 ? 165 ARG A O   1 
ATOM   722 C CB  . ARG A 1 100 ? 16.323 9.896   9.609   1.00 44.26 ? 165 ARG A CB  1 
ATOM   723 C CG  . ARG A 1 100 ? 16.486 10.854  8.449   1.00 36.61 ? 165 ARG A CG  1 
ATOM   724 C CD  . ARG A 1 100 ? 15.381 11.873  8.524   1.00 30.15 ? 165 ARG A CD  1 
ATOM   725 N NE  . ARG A 1 100 ? 15.738 13.122  7.887   1.00 22.32 ? 165 ARG A NE  1 
ATOM   726 C CZ  . ARG A 1 100 ? 14.865 14.086  7.658   1.00 23.04 ? 165 ARG A CZ  1 
ATOM   727 N NH1 . ARG A 1 100 ? 13.566 13.871  7.777   1.00 22.11 ? 165 ARG A NH1 1 
ATOM   728 N NH2 . ARG A 1 100 ? 15.305 15.295  7.320   1.00 26.60 ? 165 ARG A NH2 1 
HETATM 729 O O   . HOH B 2 .   ? 19.048 9.313   5.984   1.00 18.38 ? 201 HOH A O   1 
HETATM 730 O O   . HOH B 2 .   ? 24.196 -0.176  8.648   1.00 41.70 ? 202 HOH A O   1 
HETATM 731 O O   . HOH B 2 .   ? 27.456 13.517  -22.906 1.00 35.90 ? 203 HOH A O   1 
HETATM 732 O O   . HOH B 2 .   ? 31.240 7.145   6.765   1.00 38.32 ? 204 HOH A O   1 
HETATM 733 O O   . HOH B 2 .   ? 18.687 -5.445  2.602   1.00 17.43 ? 205 HOH A O   1 
HETATM 734 O O   . HOH B 2 .   ? 5.975  8.852   -7.065  1.00 20.53 ? 206 HOH A O   1 
HETATM 735 O O   . HOH B 2 .   ? 21.522 1.011   -22.114 1.00 43.28 ? 207 HOH A O   1 
HETATM 736 O O   . HOH B 2 .   ? 30.287 1.053   -20.042 1.00 30.95 ? 208 HOH A O   1 
HETATM 737 O O   . HOH B 2 .   ? 25.624 1.100   -21.956 1.00 31.75 ? 209 HOH A O   1 
HETATM 738 O O   . HOH B 2 .   ? 20.851 -0.290  -16.953 1.00 33.25 ? 210 HOH A O   1 
HETATM 739 O O   . HOH B 2 .   ? 11.226 10.831  4.162   1.00 31.45 ? 211 HOH A O   1 
HETATM 740 O O   . HOH B 2 .   ? 29.105 8.104   -12.668 1.00 23.54 ? 212 HOH A O   1 
HETATM 741 O O   . HOH B 2 .   ? 14.936 5.175   -20.299 1.00 38.28 ? 213 HOH A O   1 
HETATM 742 O O   . HOH B 2 .   ? 18.277 13.553  8.105   1.00 32.95 ? 214 HOH A O   1 
HETATM 743 O O   . HOH B 2 .   ? 26.099 10.331  7.698   1.00 39.90 ? 215 HOH A O   1 
HETATM 744 O O   . HOH B 2 .   ? 6.468  4.328   -4.153  1.00 23.81 ? 216 HOH A O   1 
HETATM 745 O O   . HOH B 2 .   ? 12.574 -6.402  -5.573  1.00 33.61 ? 217 HOH A O   1 
HETATM 746 O O   . HOH B 2 .   ? 15.917 14.235  -16.727 1.00 20.63 ? 218 HOH A O   1 
HETATM 747 O O   . HOH B 2 .   ? 14.445 7.601   13.935  1.00 53.84 ? 219 HOH A O   1 
HETATM 748 O O   . HOH B 2 .   ? 29.751 5.538   -13.649 1.00 13.79 ? 220 HOH A O   1 
HETATM 749 O O   . HOH B 2 .   ? 26.048 19.165  -12.616 1.00 35.48 ? 221 HOH A O   1 
HETATM 750 O O   . HOH B 2 .   ? 15.482 6.184   6.943   1.00 23.40 ? 222 HOH A O   1 
HETATM 751 O O   . HOH B 2 .   ? 13.572 15.631  -7.708  1.00 20.26 ? 223 HOH A O   1 
HETATM 752 O O   . HOH B 2 .   ? 31.744 10.953  -10.366 1.00 40.78 ? 224 HOH A O   1 
HETATM 753 O O   . HOH B 2 .   ? 10.090 1.528   1.199   1.00 28.65 ? 225 HOH A O   1 
HETATM 754 O O   . HOH B 2 .   ? 34.350 0.435   -8.819  1.00 26.82 ? 226 HOH A O   1 
HETATM 755 O O   . HOH B 2 .   ? 18.306 20.521  -5.620  1.00 21.42 ? 227 HOH A O   1 
HETATM 756 O O   . HOH B 2 .   ? 11.280 17.084  -1.798  1.00 27.15 ? 228 HOH A O   1 
HETATM 757 O O   . HOH B 2 .   ? 14.687 7.835   5.032   1.00 21.13 ? 229 HOH A O   1 
HETATM 758 O O   . HOH B 2 .   ? 15.975 18.977  5.285   1.00 16.40 ? 230 HOH A O   1 
HETATM 759 O O   . HOH B 2 .   ? 31.599 8.804   -18.373 1.00 18.41 ? 231 HOH A O   1 
HETATM 760 O O   . HOH B 2 .   ? 8.806  -0.150  -4.215  1.00 34.81 ? 232 HOH A O   1 
HETATM 761 O O   . HOH B 2 .   ? 23.272 15.412  3.833   1.00 24.36 ? 233 HOH A O   1 
HETATM 762 O O   . HOH B 2 .   ? 14.919 8.715   -14.633 1.00 18.77 ? 234 HOH A O   1 
HETATM 763 O O   . HOH B 2 .   ? 27.272 11.167  0.449   1.00 18.48 ? 235 HOH A O   1 
HETATM 764 O O   . HOH B 2 .   ? 14.030 6.975   11.263  1.00 52.29 ? 236 HOH A O   1 
HETATM 765 O O   . HOH B 2 .   ? 24.675 17.699  -4.050  1.00 28.06 ? 237 HOH A O   1 
HETATM 766 O O   . HOH B 2 .   ? 26.076 13.563  -14.275 1.00 35.15 ? 238 HOH A O   1 
HETATM 767 O O   . HOH B 2 .   ? 22.947 1.467   4.353   1.00 17.40 ? 239 HOH A O   1 
HETATM 768 O O   . HOH B 2 .   ? 29.675 11.991  -15.829 1.00 28.85 ? 240 HOH A O   1 
HETATM 769 O O   . HOH B 2 .   ? 20.039 13.497  -16.821 1.00 37.34 ? 241 HOH A O   1 
HETATM 770 O O   . HOH B 2 .   ? 12.488 16.982  -4.440  1.00 20.09 ? 242 HOH A O   1 
HETATM 771 O O   . HOH B 2 .   ? 21.254 15.420  -2.892  1.00 16.98 ? 243 HOH A O   1 
HETATM 772 O O   . HOH B 2 .   ? 10.626 8.048   -6.435  1.00 18.30 ? 244 HOH A O   1 
HETATM 773 O O   . HOH B 2 .   ? 20.953 0.131   5.886   1.00 20.58 ? 245 HOH A O   1 
HETATM 774 O O   . HOH B 2 .   ? 22.158 19.432  -12.849 1.00 22.26 ? 246 HOH A O   1 
HETATM 775 O O   . HOH B 2 .   ? 8.228  5.130   -7.298  1.00 32.66 ? 247 HOH A O   1 
HETATM 776 O O   . HOH B 2 .   ? 30.639 3.568   6.696   1.00 39.73 ? 248 HOH A O   1 
HETATM 777 O O   . HOH B 2 .   ? 13.296 17.880  5.187   1.00 23.94 ? 249 HOH A O   1 
HETATM 778 O O   . HOH B 2 .   ? 12.223 -3.670  -5.898  1.00 30.58 ? 250 HOH A O   1 
HETATM 779 O O   . HOH B 2 .   ? 29.698 9.574   -3.022  1.00 24.31 ? 251 HOH A O   1 
HETATM 780 O O   . HOH B 2 .   ? 10.134 4.737   -10.235 1.00 41.58 ? 252 HOH A O   1 
HETATM 781 O O   . HOH B 2 .   ? 12.590 -0.022  -16.553 1.00 48.42 ? 253 HOH A O   1 
HETATM 782 O O   . HOH B 2 .   ? 28.775 -7.111  7.070   1.00 25.94 ? 254 HOH A O   1 
HETATM 783 O O   . HOH B 2 .   ? 13.216 10.089  -8.373  1.00 23.97 ? 255 HOH A O   1 
HETATM 784 O O   . HOH B 2 .   ? 16.457 20.894  2.149   1.00 34.34 ? 256 HOH A O   1 
HETATM 785 O O   . HOH B 2 .   ? 10.488 -3.164  1.297   1.00 30.38 ? 257 HOH A O   1 
HETATM 786 O O   . HOH B 2 .   ? 18.076 3.592   -20.463 1.00 29.25 ? 258 HOH A O   1 
HETATM 787 O O   . HOH B 2 .   ? 14.167 19.117  -5.139  1.00 27.50 ? 259 HOH A O   1 
HETATM 788 O O   . HOH B 2 .   ? 20.970 -4.104  -10.667 1.00 38.10 ? 260 HOH A O   1 
HETATM 789 O O   . HOH B 2 .   ? 23.014 18.267  -6.174  1.00 22.82 ? 261 HOH A O   1 
HETATM 790 O O   . HOH B 2 .   ? 20.451 17.891  -5.741  1.00 17.65 ? 262 HOH A O   1 
HETATM 791 O O   . HOH B 2 .   ? 9.843  -3.811  -1.663  1.00 39.44 ? 263 HOH A O   1 
HETATM 792 O O   . HOH B 2 .   ? 21.753 -2.267  -17.165 1.00 39.25 ? 264 HOH A O   1 
HETATM 793 O O   . HOH B 2 .   ? 16.402 -2.657  -10.041 1.00 27.90 ? 265 HOH A O   1 
HETATM 794 O O   . HOH B 2 .   ? 32.921 -1.829  -5.454  1.00 39.53 ? 266 HOH A O   1 
HETATM 795 O O   . HOH B 2 .   ? 24.728 7.345   7.451   1.00 30.33 ? 267 HOH A O   1 
HETATM 796 O O   . HOH B 2 .   ? 37.404 0.087   -15.614 1.00 32.53 ? 268 HOH A O   1 
HETATM 797 O O   . HOH B 2 .   ? 16.928 17.706  7.643   1.00 21.51 ? 269 HOH A O   1 
HETATM 798 O O   . HOH B 2 .   ? 25.383 12.825  1.365   1.00 21.82 ? 270 HOH A O   1 
HETATM 799 O O   . HOH B 2 .   ? 28.383 -2.705  6.551   1.00 28.24 ? 271 HOH A O   1 
HETATM 800 O O   . HOH B 2 .   ? 19.861 17.742  -2.937  1.00 16.37 ? 272 HOH A O   1 
HETATM 801 O O   . HOH B 2 .   ? 21.770 -3.714  -5.019  1.00 17.52 ? 273 HOH A O   1 
HETATM 802 O O   . HOH B 2 .   ? 20.715 1.570   -18.237 1.00 24.36 ? 274 HOH A O   1 
HETATM 803 O O   . HOH B 2 .   ? 11.913 -3.238  3.324   1.00 23.30 ? 275 HOH A O   1 
HETATM 804 O O   . HOH B 2 .   ? 23.744 12.929  10.111  1.00 31.46 ? 276 HOH A O   1 
HETATM 805 O O   . HOH B 2 .   ? 10.369 4.830   7.641   1.00 40.26 ? 277 HOH A O   1 
HETATM 806 O O   . HOH B 2 .   ? 35.692 3.769   -7.995  1.00 25.42 ? 278 HOH A O   1 
HETATM 807 O O   . HOH B 2 .   ? 25.588 13.107  5.973   1.00 33.83 ? 279 HOH A O   1 
HETATM 808 O O   . HOH B 2 .   ? 4.490  6.948   -0.546  1.00 38.92 ? 280 HOH A O   1 
HETATM 809 O O   . HOH B 2 .   ? 5.888  -0.541  -1.650  1.00 40.26 ? 281 HOH A O   1 
HETATM 810 O O   . HOH B 2 .   ? 17.940 21.138  -0.317  1.00 33.60 ? 282 HOH A O   1 
HETATM 811 O O   . HOH B 2 .   ? 19.779 7.976   -21.932 1.00 35.90 ? 283 HOH A O   1 
HETATM 812 O O   . HOH B 2 .   ? 16.467 9.234   15.067  1.00 50.37 ? 284 HOH A O   1 
HETATM 813 O O   . HOH B 2 .   ? 16.057 11.192  -19.056 1.00 31.14 ? 285 HOH A O   1 
HETATM 814 O O   . HOH B 2 .   ? 21.529 15.159  -16.325 1.00 39.70 ? 286 HOH A O   1 
HETATM 815 O O   . HOH B 2 .   ? 31.731 -8.978  0.864   1.00 34.27 ? 287 HOH A O   1 
HETATM 816 O O   . HOH B 2 .   ? 19.963 -4.781  -6.917  1.00 23.50 ? 288 HOH A O   1 
HETATM 817 O O   . HOH B 2 .   ? 24.999 -8.088  -10.670 1.00 35.20 ? 289 HOH A O   1 
HETATM 818 O O   . HOH B 2 .   ? 2.874  7.921   -2.477  1.00 34.05 ? 290 HOH A O   1 
HETATM 819 O O   . HOH B 2 .   ? 32.805 8.361   -3.376  1.00 26.22 ? 291 HOH A O   1 
HETATM 820 O O   . HOH B 2 .   ? 7.825  8.238   1.529   1.00 29.23 ? 292 HOH A O   1 
HETATM 821 O O   . HOH B 2 .   ? 29.375 14.101  -21.199 1.00 29.74 ? 293 HOH A O   1 
HETATM 822 O O   . HOH B 2 .   ? 21.494 14.376  10.458  1.00 34.83 ? 294 HOH A O   1 
HETATM 823 O O   . HOH B 2 .   ? 23.464 -5.277  -15.047 1.00 46.06 ? 295 HOH A O   1 
HETATM 824 O O   . HOH B 2 .   ? 23.273 -4.410  -12.836 1.00 34.19 ? 296 HOH A O   1 
HETATM 825 O O   . HOH B 2 .   ? 11.622 11.228  7.059   1.00 35.63 ? 297 HOH A O   1 
HETATM 826 O O   . HOH B 2 .   ? 18.701 15.897  7.307   1.00 19.54 ? 298 HOH A O   1 
HETATM 827 O O   . HOH B 2 .   ? 9.145  -0.551  1.749   1.00 41.07 ? 299 HOH A O   1 
HETATM 828 O O   . HOH B 2 .   ? 18.697 0.413   -19.265 1.00 35.78 ? 300 HOH A O   1 
HETATM 829 O O   . HOH B 2 .   ? 24.642 19.848  -8.100  1.00 42.21 ? 301 HOH A O   1 
HETATM 830 O O   . HOH B 2 .   ? 11.488 20.214  5.528   1.00 32.02 ? 302 HOH A O   1 
HETATM 831 O O   . HOH B 2 .   ? 13.679 -3.979  -9.298  1.00 43.52 ? 303 HOH A O   1 
HETATM 832 O O   . HOH B 2 .   ? 23.623 -1.091  3.698   1.00 22.01 ? 304 HOH A O   1 
HETATM 833 O O   . HOH B 2 .   ? 21.288 20.073  -2.096  1.00 21.12 ? 305 HOH A O   1 
HETATM 834 O O   . HOH B 2 .   ? 27.309 19.970  -7.074  1.00 42.52 ? 306 HOH A O   1 
HETATM 835 O O   . HOH B 2 .   ? 24.020 20.612  -11.450 1.00 42.89 ? 307 HOH A O   1 
HETATM 836 O O   . HOH B 2 .   ? 27.813 1.953   -23.496 1.00 38.61 ? 308 HOH A O   1 
HETATM 837 O O   . HOH B 2 .   ? 30.456 -8.870  6.175   1.00 31.62 ? 309 HOH A O   1 
HETATM 838 O O   . HOH B 2 .   ? 12.390 9.077   6.221   1.00 30.02 ? 310 HOH A O   1 
HETATM 839 O O   . HOH B 2 .   ? 20.851 -1.487  3.401   1.00 22.36 ? 311 HOH A O   1 
HETATM 840 O O   . HOH B 2 .   ? 18.437 23.429  -1.285  1.00 35.92 ? 312 HOH A O   1 
HETATM 841 O O   . HOH B 2 .   ? 20.170 21.708  -0.061  1.00 37.48 ? 313 HOH A O   1 
HETATM 842 O O   . HOH B 2 .   ? 5.651  8.800   0.662   1.00 33.70 ? 314 HOH A O   1 
HETATM 843 O O   . HOH B 2 .   ? 34.060 9.798   -5.750  1.00 42.23 ? 315 HOH A O   1 
HETATM 844 O O   . HOH B 2 .   ? 8.177  9.815   4.067   1.00 31.72 ? 316 HOH A O   1 
HETATM 845 O O   . HOH B 2 .   ? 18.140 -4.070  -8.844  1.00 29.07 ? 317 HOH A O   1 
HETATM 846 O O   . HOH B 2 .   ? 1.350  9.817   -1.692  1.00 44.69 ? 318 HOH A O   1 
HETATM 847 O O   . HOH B 2 .   ? 17.589 -6.276  -8.716  1.00 35.62 ? 319 HOH A O   1 
HETATM 848 O O   . HOH B 2 .   ? 5.412  11.227  -0.774  1.00 39.08 ? 320 HOH A O   1 
HETATM 849 O O   . HOH B 2 .   ? 10.428 7.538   6.775   1.00 34.11 ? 321 HOH A O   1 
HETATM 850 O O   . HOH B 2 .   ? 8.305  8.228   6.570   1.00 41.89 ? 322 HOH A O   1 
HETATM 851 O O   . HOH B 2 .   ? 21.157 16.525  8.781   1.00 23.32 ? 323 HOH A O   1 
HETATM 852 O O   . HOH B 2 .   ? 11.400 5.775   12.069  1.00 43.36 ? 324 HOH A O   1 
HETATM 853 O O   . HOH B 2 .   ? 13.319 3.067   11.125  1.00 44.72 ? 325 HOH A O   1 
HETATM 854 O O   . HOH B 2 .   ? 31.653 -10.564 8.029   1.00 43.67 ? 326 HOH A O   1 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
1   N N   . ASP A 9   ? 0.4143 0.4174 0.4457 -0.0093 -0.0253 0.0309  74  ASP A N   
2   C CA  . ASP A 9   ? 0.3612 0.3698 0.3939 -0.0082 -0.0217 0.0312  74  ASP A CA  
3   C C   . ASP A 9   ? 0.3223 0.3283 0.3471 -0.0070 -0.0187 0.0262  74  ASP A C   
4   O O   . ASP A 9   ? 0.4062 0.4132 0.4305 -0.0068 -0.0178 0.0257  74  ASP A O   
5   C CB  . ASP A 9   ? 0.4424 0.4595 0.4814 -0.0070 -0.0183 0.0345  74  ASP A CB  
6   C CG  . ASP A 9   ? 0.6314 0.6535 0.6764 -0.0079 -0.0178 0.0378  74  ASP A CG  
7   O OD1 . ASP A 9   ? 0.7172 0.7358 0.7622 -0.0096 -0.0206 0.0374  74  ASP A OD1 
8   O OD2 . ASP A 9   ? 0.6454 0.6745 0.6945 -0.0067 -0.0145 0.0406  74  ASP A OD2 
9   N N   . VAL A 10  ? 0.2449 0.2479 0.2645 -0.0064 -0.0172 0.0233  75  VAL A N   
10  C CA  . VAL A 10  ? 0.1974 0.1984 0.2108 -0.0055 -0.0147 0.0194  75  VAL A CA  
11  C C   . VAL A 10  ? 0.2872 0.2806 0.2949 -0.0059 -0.0175 0.0175  75  VAL A C   
12  O O   . VAL A 10  ? 0.2854 0.2751 0.2912 -0.0064 -0.0196 0.0176  75  VAL A O   
13  C CB  . VAL A 10  ? 0.2243 0.2271 0.2360 -0.0044 -0.0112 0.0176  75  VAL A CB  
14  C CG1 . VAL A 10  ? 0.2138 0.2140 0.2198 -0.0039 -0.0093 0.0143  75  VAL A CG1 
15  C CG2 . VAL A 10  ? 0.1854 0.1950 0.2013 -0.0035 -0.0084 0.0188  75  VAL A CG2 
16  N N   . THR A 11  ? 0.1912 0.1823 0.1962 -0.0056 -0.0175 0.0160  76  THR A N   
17  C CA  . THR A 11  ? 0.2341 0.2176 0.2326 -0.0052 -0.0196 0.0137  76  THR A CA  
18  C C   . THR A 11  ? 0.2371 0.2198 0.2303 -0.0037 -0.0159 0.0108  76  THR A C   
19  O O   . THR A 11  ? 0.1801 0.1676 0.1754 -0.0032 -0.0127 0.0106  76  THR A O   
20  C CB  . THR A 11  ? 0.2338 0.2141 0.2338 -0.0057 -0.0230 0.0143  76  THR A CB  
21  O OG1 . THR A 11  ? 0.2281 0.2123 0.2307 -0.0050 -0.0206 0.0144  76  THR A OG1 
22  C CG2 . THR A 11  ? 0.2809 0.2623 0.2874 -0.0075 -0.0272 0.0179  76  THR A CG2 
23  N N   . VAL A 12  ? 0.2109 0.1874 0.1970 -0.0029 -0.0166 0.0088  77  VAL A N   
24  C CA  . VAL A 12  ? 0.2123 0.1875 0.1933 -0.0011 -0.0132 0.0066  77  VAL A CA  
25  C C   . VAL A 12  ? 0.2670 0.2353 0.2424 0.0002  -0.0151 0.0047  77  VAL A C   
26  O O   . VAL A 12  ? 0.2045 0.1668 0.1751 0.0001  -0.0186 0.0041  77  VAL A O   
27  C CB  . VAL A 12  ? 0.2256 0.2005 0.2029 -0.0007 -0.0113 0.0061  77  VAL A CB  
28  C CG1 . VAL A 12  ? 0.2411 0.2152 0.2139 0.0012  -0.0077 0.0047  77  VAL A CG1 
29  C CG2 . VAL A 12  ? 0.1999 0.1804 0.1826 -0.0018 -0.0098 0.0076  77  VAL A CG2 
30  N N   . VAL A 13  ? 0.1968 0.1657 0.1727 0.0016  -0.0132 0.0039  78  VAL A N   
31  C CA  . VAL A 13  ? 0.1808 0.1429 0.1516 0.0034  -0.0145 0.0018  78  VAL A CA  
32  C C   . VAL A 13  ? 0.2129 0.1765 0.1816 0.0059  -0.0096 0.0007  78  VAL A C   
33  O O   . VAL A 13  ? 0.2157 0.1858 0.1901 0.0056  -0.0068 0.0020  78  VAL A O   
34  C CB  . VAL A 13  ? 0.2304 0.1915 0.2064 0.0026  -0.0179 0.0027  78  VAL A CB  
35  C CG1 . VAL A 13  ? 0.2297 0.1829 0.2003 0.0048  -0.0193 0.0001  78  VAL A CG1 
36  C CG2 . VAL A 13  ? 0.1982 0.1590 0.1780 -0.0001 -0.0226 0.0048  78  VAL A CG2 
37  N N   . TYR A 14  ? 0.1986 0.1564 0.1590 0.0085  -0.0086 -0.0015 79  TYR A N   
38  C CA  . TYR A 14  ? 0.2049 0.1644 0.1639 0.0113  -0.0036 -0.0020 79  TYR A CA  
39  C C   . TYR A 14  ? 0.2364 0.1938 0.1973 0.0129  -0.0039 -0.0029 79  TYR A C   
40  O O   . TYR A 14  ? 0.2413 0.1913 0.1986 0.0136  -0.0076 -0.0048 79  TYR A O   
41  C CB  . TYR A 14  ? 0.2303 0.1853 0.1795 0.0139  -0.0016 -0.0036 79  TYR A CB  
42  C CG  . TYR A 14  ? 0.2577 0.2167 0.2068 0.0125  0.0001  -0.0019 79  TYR A CG  
43  C CD1 . TYR A 14  ? 0.2783 0.2361 0.2268 0.0101  -0.0035 -0.0013 79  TYR A CD1 
44  C CD2 . TYR A 14  ? 0.2656 0.2299 0.2164 0.0135  0.0051  -0.0003 79  TYR A CD2 
45  C CE1 . TYR A 14  ? 0.3180 0.2791 0.2671 0.0089  -0.0021 0.0003  79  TYR A CE1 
46  C CE2 . TYR A 14  ? 0.2625 0.2301 0.2140 0.0121  0.0062  0.0014  79  TYR A CE2 
47  C CZ  . TYR A 14  ? 0.2825 0.2483 0.2331 0.0099  0.0027  0.0016  79  TYR A CZ  
48  O OH  . TYR A 14  ? 0.3014 0.2702 0.2532 0.0086  0.0038  0.0035  79  TYR A OH  
49  N N   . GLN A 15  ? 0.1982 0.1616 0.1652 0.0134  -0.0006 -0.0014 80  GLN A N   
50  C CA  . GLN A 15  ? 0.2613 0.2235 0.2311 0.0153  -0.0003 -0.0017 80  GLN A CA  
51  C C   . GLN A 15  ? 0.2426 0.2084 0.2128 0.0180  0.0053  -0.0012 80  GLN A C   
52  O O   . GLN A 15  ? 0.2385 0.2115 0.2128 0.0167  0.0079  0.0010  80  GLN A O   
53  C CB  . GLN A 15  ? 0.2256 0.1930 0.2048 0.0127  -0.0023 0.0006  80  GLN A CB  
54  C CG  . GLN A 15  ? 0.3439 0.3117 0.3255 0.0093  -0.0067 0.0017  80  GLN A CG  
55  C CD  . GLN A 15  ? 0.4333 0.4051 0.4233 0.0075  -0.0088 0.0042  80  GLN A CD  
56  O OE1 . GLN A 15  ? 0.5005 0.4745 0.4944 0.0086  -0.0074 0.0051  80  GLN A OE1 
57  N NE2 . GLN A 15  ? 0.2979 0.2715 0.2911 0.0048  -0.0119 0.0060  80  GLN A NE2 
58  N N   . ASN A 16  ? 0.3095 0.2702 0.2755 0.0220  0.0070  -0.0030 81  ASN A N   
59  C CA  . ASN A 16  ? 0.3871 0.3510 0.3533 0.0253  0.0127  -0.0021 81  ASN A CA  
60  C C   . ASN A 16  ? 0.3798 0.3473 0.3431 0.0251  0.0159  -0.0009 81  ASN A C   
61  O O   . ASN A 16  ? 0.3741 0.3484 0.3423 0.0255  0.0199  0.0017  81  ASN A O   
62  C CB  . ASN A 16  ? 0.4382 0.4097 0.4152 0.0245  0.0141  0.0008  81  ASN A CB  
63  C CG  . ASN A 16  ? 0.4369 0.4063 0.4185 0.0235  0.0102  0.0007  81  ASN A CG  
64  O OD1 . ASN A 16  ? 0.4590 0.4218 0.4379 0.0265  0.0096  -0.0013 81  ASN A OD1 
65  N ND2 . ASN A 16  ? 0.4459 0.4206 0.4341 0.0196  0.0075  0.0028  81  ASN A ND2 
66  N N   . GLY A 17  ? 0.3333 0.2963 0.2891 0.0243  0.0138  -0.0025 82  GLY A N   
67  C CA  . GLY A 17  ? 0.2856 0.2510 0.2379 0.0242  0.0164  -0.0013 82  GLY A CA  
68  C C   . GLY A 17  ? 0.3087 0.2810 0.2680 0.0201  0.0157  0.0013  82  GLY A C   
69  O O   . GLY A 17  ? 0.2768 0.2516 0.2348 0.0198  0.0179  0.0028  82  GLY A O   
70  N N   . LEU A 18  ? 0.2429 0.2183 0.2094 0.0171  0.0129  0.0019  83  LEU A N   
71  C CA  . LEU A 18  ? 0.2175 0.1989 0.1898 0.0136  0.0124  0.0038  83  LEU A CA  
72  C C   . LEU A 18  ? 0.2029 0.1825 0.1756 0.0108  0.0078  0.0031  83  LEU A C   
73  O O   . LEU A 18  ? 0.2073 0.1838 0.1801 0.0108  0.0049  0.0021  83  LEU A O   
74  C CB  . LEU A 18  ? 0.2290 0.2174 0.2102 0.0126  0.0137  0.0059  83  LEU A CB  
75  C CG  . LEU A 18  ? 0.2357 0.2284 0.2199 0.0144  0.0181  0.0079  83  LEU A CG  
76  C CD1 . LEU A 18  ? 0.3238 0.3228 0.3169 0.0128  0.0179  0.0098  83  LEU A CD1 
77  C CD2 . LEU A 18  ? 0.2780 0.2727 0.2612 0.0139  0.0203  0.0094  83  LEU A CD2 
78  N N   . PRO A 19  ? 0.1927 0.1746 0.1666 0.0086  0.0071  0.0039  84  PRO A N   
79  C CA  . PRO A 19  ? 0.1989 0.1798 0.1738 0.0063  0.0033  0.0037  84  PRO A CA  
80  C C   . PRO A 19  ? 0.2340 0.2197 0.2160 0.0046  0.0022  0.0046  84  PRO A C   
81  O O   . PRO A 19  ? 0.1899 0.1809 0.1764 0.0039  0.0040  0.0056  84  PRO A O   
82  C CB  . PRO A 19  ? 0.2447 0.2269 0.2190 0.0050  0.0038  0.0044  84  PRO A CB  
83  C CG  . PRO A 19  ? 0.2082 0.1944 0.1847 0.0056  0.0076  0.0056  84  PRO A CG  
84  C CD  . PRO A 19  ? 0.2404 0.2262 0.2158 0.0081  0.0099  0.0054  84  PRO A CD  
85  N N   . VAL A 20  ? 0.1629 0.1467 0.1459 0.0039  -0.0010 0.0046  85  VAL A N   
86  C CA  . VAL A 20  ? 0.1691 0.1575 0.1583 0.0023  -0.0023 0.0060  85  VAL A CA  
87  C C   . VAL A 20  ? 0.2334 0.2222 0.2239 0.0006  -0.0047 0.0068  85  VAL A C   
88  O O   . VAL A 20  ? 0.1945 0.1788 0.1829 0.0004  -0.0076 0.0066  85  VAL A O   
89  C CB  . VAL A 20  ? 0.1992 0.1857 0.1901 0.0030  -0.0039 0.0062  85  VAL A CB  
90  C CG1 . VAL A 20  ? 0.1830 0.1750 0.1803 0.0014  -0.0050 0.0084  85  VAL A CG1 
91  C CG2 . VAL A 20  ? 0.2007 0.1869 0.1909 0.0052  -0.0011 0.0056  85  VAL A CG2 
92  N N   . ILE A 21  ? 0.1645 0.1586 0.1585 -0.0006 -0.0036 0.0076  86  ILE A N   
93  C CA  . ILE A 21  ? 0.1395 0.1349 0.1353 -0.0017 -0.0050 0.0086  86  ILE A CA  
94  C C   . ILE A 21  ? 0.1890 0.1892 0.1900 -0.0024 -0.0058 0.0105  86  ILE A C   
95  O O   . ILE A 21  ? 0.1767 0.1816 0.1797 -0.0024 -0.0041 0.0107  86  ILE A O   
96  C CB  . ILE A 21  ? 0.1867 0.1842 0.1824 -0.0020 -0.0031 0.0080  86  ILE A CB  
97  C CG1 . ILE A 21  ? 0.2012 0.1948 0.1924 -0.0013 -0.0020 0.0069  86  ILE A CG1 
98  C CG2 . ILE A 21  ? 0.1754 0.1738 0.1733 -0.0027 -0.0045 0.0091  86  ILE A CG2 
99  C CD1 . ILE A 21  ? 0.1907 0.1848 0.1821 -0.0018 -0.0012 0.0069  86  ILE A CD1 
100 N N   . SER A 22  ? 0.1755 0.1748 0.1787 -0.0031 -0.0085 0.0122  87  SER A N   
101 C CA  . SER A 22  ? 0.1759 0.1799 0.1845 -0.0037 -0.0094 0.0149  87  SER A CA  
102 C C   . SER A 22  ? 0.2289 0.2365 0.2404 -0.0041 -0.0092 0.0166  87  SER A C   
103 O O   . SER A 22  ? 0.1801 0.1848 0.1914 -0.0045 -0.0109 0.0170  87  SER A O   
104 C CB  . SER A 22  ? 0.2499 0.2503 0.2603 -0.0042 -0.0128 0.0163  87  SER A CB  
105 O OG  . SER A 22  ? 0.3182 0.3238 0.3348 -0.0050 -0.0137 0.0199  87  SER A OG  
106 N N   . VAL A 23  ? 0.1919 0.2057 0.2057 -0.0038 -0.0071 0.0177  88  VAL A N   
107 C CA  . VAL A 23  ? 0.1922 0.2097 0.2081 -0.0034 -0.0059 0.0188  88  VAL A CA  
108 C C   . VAL A 23  ? 0.2249 0.2490 0.2453 -0.0032 -0.0053 0.0222  88  VAL A C   
109 O O   . VAL A 23  ? 0.1871 0.2138 0.2078 -0.0033 -0.0050 0.0229  88  VAL A O   
110 C CB  . VAL A 23  ? 0.2250 0.2430 0.2375 -0.0025 -0.0032 0.0158  88  VAL A CB  
111 C CG1 . VAL A 23  ? 0.2725 0.2848 0.2808 -0.0028 -0.0034 0.0131  88  VAL A CG1 
112 C CG2 . VAL A 23  ? 0.2887 0.3109 0.3003 -0.0021 -0.0013 0.0152  88  VAL A CG2 
113 N N   . ARG A 24  ? 0.2425 0.2696 0.2661 -0.0027 -0.0048 0.0244  89  ARG A N   
114 C CA  . ARG A 24  ? 0.2982 0.3325 0.3259 -0.0020 -0.0034 0.0281  89  ARG A CA  
115 C C   . ARG A 24  ? 0.2280 0.2655 0.2523 0.0000  0.0003  0.0258  89  ARG A C   
116 O O   . ARG A 24  ? 0.2586 0.2940 0.2818 0.0008  0.0011  0.0241  89  ARG A O   
117 C CB  . ARG A 24  ? 0.3987 0.4346 0.4332 -0.0025 -0.0053 0.0326  89  ARG A CB  
118 C CG  . ARG A 24  ? 0.5928 0.6341 0.6334 -0.0031 -0.0062 0.0379  89  ARG A CG  
119 C CD  . ARG A 24  ? 0.5232 0.5637 0.5702 -0.0045 -0.0087 0.0420  89  ARG A CD  
120 N NE  . ARG A 24  ? 0.4190 0.4523 0.4664 -0.0071 -0.0129 0.0411  89  ARG A NE  
121 C CZ  . ARG A 24  ? 0.4373 0.4695 0.4859 -0.0084 -0.0142 0.0419  89  ARG A CZ  
122 N NH1 . ARG A 24  ? 0.4950 0.5327 0.5441 -0.0077 -0.0116 0.0439  89  ARG A NH1 
123 N NH2 . ARG A 24  ? 0.6322 0.6577 0.6811 -0.0103 -0.0182 0.0407  89  ARG A NH2 
124 N N   . LEU A 25  ? 0.1600 0.2012 0.1818 0.0006  0.0019  0.0253  90  LEU A N   
125 C CA  . LEU A 25  ? 0.1571 0.2004 0.1745 0.0024  0.0048  0.0225  90  LEU A CA  
126 C C   . LEU A 25  ? 0.1768 0.2270 0.1964 0.0045  0.0073  0.0259  90  LEU A C   
127 O O   . LEU A 25  ? 0.2203 0.2750 0.2445 0.0040  0.0068  0.0306  90  LEU A O   
128 C CB  . LEU A 25  ? 0.2463 0.2896 0.2591 0.0020  0.0049  0.0200  90  LEU A CB  
129 C CG  . LEU A 25  ? 0.2290 0.2662 0.2402 0.0003  0.0030  0.0172  90  LEU A CG  
130 C CD1 . LEU A 25  ? 0.3156 0.3539 0.3243 -0.0003 0.0028  0.0161  90  LEU A CD1 
131 C CD2 . LEU A 25  ? 0.2206 0.2532 0.2294 0.0007  0.0036  0.0137  90  LEU A CD2 
132 N N   . PRO A 26  ? 0.2198 0.2710 0.2365 0.0069  0.0101  0.0239  91  PRO A N   
133 C CA  . PRO A 26  ? 0.1736 0.2315 0.1930 0.0094  0.0130  0.0275  91  PRO A CA  
134 C C   . PRO A 26  ? 0.2298 0.2945 0.2477 0.0103  0.0146  0.0301  91  PRO A C   
135 O O   . PRO A 26  ? 0.2675 0.3377 0.2897 0.0115  0.0158  0.0350  91  PRO A O   
136 C CB  . PRO A 26  ? 0.2310 0.2869 0.2464 0.0122  0.0157  0.0235  91  PRO A CB  
137 C CG  . PRO A 26  ? 0.2329 0.2825 0.2420 0.0110  0.0142  0.0177  91  PRO A CG  
138 C CD  . PRO A 26  ? 0.1830 0.2291 0.1948 0.0076  0.0107  0.0185  91  PRO A CD  
139 N N   . SER A 27  ? 0.2183 0.2821 0.2302 0.0097  0.0140  0.0271  92  SER A N   
140 C CA  . SER A 27  ? 0.2898 0.3602 0.2994 0.0107  0.0153  0.0297  92  SER A CA  
141 C C   . SER A 27  ? 0.3464 0.4189 0.3619 0.0084  0.0127  0.0346  92  SER A C   
142 O O   . SER A 27  ? 0.4049 0.4817 0.4211 0.0093  0.0128  0.0378  92  SER A O   
143 C CB  . SER A 27  ? 0.2881 0.3565 0.2891 0.0108  0.0150  0.0249  92  SER A CB  
144 O OG  . SER A 27  ? 0.2402 0.3055 0.2352 0.0131  0.0168  0.0199  92  SER A OG  
145 N N   . ARG A 28  ? 0.3473 0.4157 0.3674 0.0057  0.0099  0.0351  93  ARG A N   
146 C CA  . ARG A 28  ? 0.3807 0.4498 0.4060 0.0036  0.0070  0.0390  93  ARG A CA  
147 C C   . ARG A 28  ? 0.3738 0.4402 0.4063 0.0023  0.0045  0.0423  93  ARG A C   
148 O O   . ARG A 28  ? 0.3518 0.4149 0.3855 0.0019  0.0043  0.0405  93  ARG A O   
149 C CB  . ARG A 28  ? 0.4823 0.5466 0.5048 0.0016  0.0048  0.0356  93  ARG A CB  
150 C CG  . ARG A 28  ? 0.6029 0.6700 0.6198 0.0020  0.0055  0.0341  93  ARG A CG  
151 C CD  . ARG A 28  ? 0.5634 0.6246 0.5754 0.0013  0.0046  0.0284  93  ARG A CD  
152 N NE  . ARG A 28  ? 0.5961 0.6565 0.6018 0.0029  0.0065  0.0242  93  ARG A NE  
153 C CZ  . ARG A 28  ? 0.6380 0.7013 0.6378 0.0040  0.0074  0.0229  93  ARG A CZ  
154 N NH1 . ARG A 28  ? 0.7351 0.8032 0.7348 0.0035  0.0067  0.0258  93  ARG A NH1 
155 N NH2 . ARG A 28  ? 0.6073 0.6686 0.6013 0.0056  0.0087  0.0186  93  ARG A NH2 
156 N N   . ARG A 29  ? 0.3548 0.4216 0.3914 0.0013  0.0023  0.0468  94  ARG A N   
157 C CA  . ARG A 29  ? 0.3625 0.4251 0.4048 -0.0006 -0.0003 0.0502  94  ARG A CA  
158 C C   . ARG A 29  ? 0.4817 0.5374 0.5246 -0.0032 -0.0032 0.0475  94  ARG A C   
159 O O   . ARG A 29  ? 0.5373 0.5879 0.5831 -0.0048 -0.0054 0.0471  94  ARG A O   
160 C CB  . ARG A 29  ? 0.4999 0.5642 0.5457 -0.0012 -0.0010 0.0547  94  ARG A CB  
161 N N   . GLU A 30  ? 0.3316 0.3876 0.3715 -0.0033 -0.0033 0.0453  95  GLU A N   
162 C CA  . GLU A 30  ? 0.3071 0.3566 0.3474 -0.0050 -0.0061 0.0428  95  GLU A CA  
163 C C   . GLU A 30  ? 0.3487 0.3945 0.3851 -0.0043 -0.0064 0.0377  95  GLU A C   
164 O O   . GLU A 30  ? 0.2734 0.3205 0.3044 -0.0032 -0.0037 0.0347  95  GLU A O   
165 C CB  . GLU A 30  ? 0.4089 0.4596 0.4485 -0.0054 -0.0062 0.0434  95  GLU A CB  
166 C CG  . GLU A 30  ? 0.4130 0.4655 0.4482 -0.0044 -0.0053 0.0400  95  GLU A CG  
167 C CD  . GLU A 30  ? 0.5349 0.5883 0.5701 -0.0050 -0.0056 0.0411  95  GLU A CD  
168 O OE1 . GLU A 30  ? 0.5511 0.6020 0.5903 -0.0062 -0.0070 0.0437  95  GLU A OE1 
169 O OE2 . GLU A 30  ? 0.4511 0.5079 0.4831 -0.0044 -0.0046 0.0395  95  GLU A OE2 
170 N N   . ARG A 31  ? 0.3179 0.3565 0.3548 -0.0053 -0.0092 0.0363  96  ARG A N   
171 C CA  . ARG A 31  ? 0.2897 0.3221 0.3207 -0.0049 -0.0088 0.0311  96  ARG A CA  
172 C C   . ARG A 31  ? 0.1962 0.2279 0.2227 -0.0044 -0.0072 0.0279  96  ARG A C   
173 O O   . ARG A 31  ? 0.2145 0.2480 0.2428 -0.0047 -0.0077 0.0295  96  ARG A O   
174 C CB  . ARG A 31  ? 0.2731 0.2978 0.3044 -0.0058 -0.0122 0.0303  96  ARG A CB  
175 C CG  . ARG A 31  ? 0.4002 0.4247 0.4357 -0.0066 -0.0144 0.0331  96  ARG A CG  
176 C CD  . ARG A 31  ? 0.4300 0.4461 0.4647 -0.0077 -0.0186 0.0319  96  ARG A CD  
177 N NE  . ARG A 31  ? 0.5756 0.5859 0.6031 -0.0070 -0.0179 0.0271  96  ARG A NE  
178 C CZ  . ARG A 31  ? 0.3936 0.4006 0.4196 -0.0073 -0.0192 0.0264  96  ARG A CZ  
179 N NH1 . ARG A 31  ? 0.5879 0.5966 0.6195 -0.0083 -0.0216 0.0301  96  ARG A NH1 
180 N NH2 . ARG A 31  ? 0.4320 0.4344 0.4514 -0.0066 -0.0182 0.0225  96  ARG A NH2 
181 N N   . CYS A 32  ? 0.1941 0.2232 0.2157 -0.0039 -0.0057 0.0240  97  CYS A N   
182 C CA  . CYS A 32  ? 0.1587 0.1869 0.1768 -0.0036 -0.0044 0.0212  97  CYS A CA  
183 C C   . CYS A 32  ? 0.1603 0.1818 0.1752 -0.0035 -0.0047 0.0181  97  CYS A C   
184 O O   . CYS A 32  ? 0.1667 0.1857 0.1800 -0.0034 -0.0047 0.0170  97  CYS A O   
185 C CB  . CYS A 32  ? 0.2068 0.2389 0.2221 -0.0031 -0.0021 0.0196  97  CYS A CB  
186 S SG  . CYS A 32  ? 0.2759 0.3085 0.2889 -0.0033 -0.0015 0.0176  97  CYS A SG  
187 N N   . GLN A 33  ? 0.1438 0.1629 0.1578 -0.0033 -0.0048 0.0171  98  GLN A N   
188 C CA  . GLN A 33  ? 0.1436 0.1567 0.1541 -0.0027 -0.0046 0.0145  98  GLN A CA  
189 C C   . GLN A 33  ? 0.1401 0.1543 0.1486 -0.0024 -0.0023 0.0126  98  GLN A C   
190 O O   . GLN A 33  ? 0.1185 0.1367 0.1287 -0.0026 -0.0016 0.0133  98  GLN A O   
191 C CB  . GLN A 33  ? 0.2169 0.2253 0.2277 -0.0021 -0.0063 0.0147  98  GLN A CB  
192 C CG  . GLN A 33  ? 0.1611 0.1708 0.1738 -0.0015 -0.0057 0.0152  98  GLN A CG  
193 C CD  . GLN A 33  ? 0.1833 0.1863 0.1948 -0.0003 -0.0070 0.0143  98  GLN A CD  
194 O OE1 . GLN A 33  ? 0.1821 0.1812 0.1940 -0.0006 -0.0098 0.0148  98  GLN A OE1 
195 N NE2 . GLN A 33  ? 0.1873 0.1890 0.1974 0.0013  -0.0050 0.0131  98  GLN A NE2 
196 N N   . PHE A 34  ? 0.1372 0.1479 0.1425 -0.0021 -0.0014 0.0107  99  PHE A N   
197 C CA  . PHE A 34  ? 0.1366 0.1479 0.1406 -0.0020 0.0005  0.0094  99  PHE A CA  
198 C C   . PHE A 34  ? 0.1690 0.1758 0.1704 -0.0009 0.0014  0.0085  99  PHE A C   
199 O O   . PHE A 34  ? 0.2106 0.2132 0.2088 -0.0005 0.0009  0.0078  99  PHE A O   
200 C CB  . PHE A 34  ? 0.1147 0.1265 0.1177 -0.0026 0.0009  0.0083  99  PHE A CB  
201 C CG  . PHE A 34  ? 0.1072 0.1233 0.1116 -0.0030 0.0006  0.0088  99  PHE A CG  
202 C CD1 . PHE A 34  ? 0.1260 0.1432 0.1317 -0.0029 -0.0003 0.0102  99  PHE A CD1 
203 C CD2 . PHE A 34  ? 0.1228 0.1419 0.1273 -0.0035 0.0012  0.0079  99  PHE A CD2 
204 C CE1 . PHE A 34  ? 0.1235 0.1451 0.1302 -0.0028 0.0000  0.0109  99  PHE A CE1 
205 C CE2 . PHE A 34  ? 0.1725 0.1952 0.1769 -0.0034 0.0012  0.0079  99  PHE A CE2 
206 C CZ  . PHE A 34  ? 0.1710 0.1953 0.1764 -0.0029 0.0009  0.0095  99  PHE A CZ  
207 N N   . THR A 35  ? 0.1183 0.1260 0.1208 -0.0001 0.0028  0.0089  100 THR A N   
208 C CA  . THR A 35  ? 0.1414 0.1456 0.1411 0.0015  0.0045  0.0083  100 THR A CA  
209 C C   . THR A 35  ? 0.1464 0.1523 0.1464 0.0010  0.0063  0.0083  100 THR A C   
210 O O   . THR A 35  ? 0.1354 0.1457 0.1390 -0.0002 0.0065  0.0090  100 THR A O   
211 C CB  . THR A 35  ? 0.1618 0.1665 0.1636 0.0030  0.0054  0.0091  100 THR A CB  
212 O OG1 . THR A 35  ? 0.1575 0.1602 0.1598 0.0032  0.0032  0.0092  100 THR A OG1 
213 C CG2 . THR A 35  ? 0.1828 0.1837 0.1809 0.0054  0.0078  0.0084  100 THR A CG2 
214 N N   . LEU A 36  ? 0.1574 0.1598 0.1535 0.0018  0.0073  0.0078  101 LEU A N   
215 C CA  . LEU A 36  ? 0.1518 0.1557 0.1489 0.0012  0.0089  0.0084  101 LEU A CA  
216 C C   . LEU A 36  ? 0.1771 0.1798 0.1722 0.0031  0.0118  0.0093  101 LEU A C   
217 O O   . LEU A 36  ? 0.1838 0.1828 0.1745 0.0053  0.0124  0.0087  101 LEU A O   
218 C CB  . LEU A 36  ? 0.1594 0.1614 0.1546 0.0001  0.0078  0.0077  101 LEU A CB  
219 C CG  . LEU A 36  ? 0.1577 0.1610 0.1545 -0.0013 0.0056  0.0069  101 LEU A CG  
220 C CD1 . LEU A 36  ? 0.1899 0.1900 0.1842 -0.0015 0.0043  0.0064  101 LEU A CD1 
221 C CD2 . LEU A 36  ? 0.1975 0.2045 0.1979 -0.0027 0.0056  0.0067  101 LEU A CD2 
222 N N   . LYS A 37  ? 0.1795 0.1854 0.1781 0.0025  0.0134  0.0110  102 LYS A N   
223 C CA  . LYS A 37  ? 0.1880 0.1940 0.1857 0.0043  0.0167  0.0128  102 LYS A CA  
224 C C   . LYS A 37  ? 0.2346 0.2386 0.2295 0.0038  0.0170  0.0132  102 LYS A C   
225 O O   . LYS A 37  ? 0.2168 0.2231 0.2159 0.0018  0.0165  0.0144  102 LYS A O   
226 C CB  . LYS A 37  ? 0.2455 0.2570 0.2502 0.0039  0.0184  0.0154  102 LYS A CB  
227 C CG  . LYS A 37  ? 0.2183 0.2326 0.2271 0.0036  0.0173  0.0155  102 LYS A CG  
228 C CD  . LYS A 37  ? 0.2905 0.3104 0.3071 0.0021  0.0178  0.0183  102 LYS A CD  
229 C CE  . LYS A 37  ? 0.3660 0.3892 0.3868 0.0032  0.0184  0.0196  102 LYS A CE  
230 N NZ  . LYS A 37  ? 0.4023 0.4307 0.4307 0.0005  0.0165  0.0217  102 LYS A NZ  
231 N N   . PRO A 38  ? 0.2247 0.2242 0.2124 0.0057  0.0176  0.0125  103 PRO A N   
232 C CA  . PRO A 38  ? 0.2166 0.2141 0.2014 0.0051  0.0174  0.0132  103 PRO A CA  
233 C C   . PRO A 38  ? 0.2169 0.2180 0.2055 0.0049  0.0201  0.0166  103 PRO A C   
234 O O   . PRO A 38  ? 0.3105 0.3113 0.3002 0.0033  0.0192  0.0175  103 PRO A O   
235 C CB  . PRO A 38  ? 0.2604 0.2527 0.2362 0.0077  0.0177  0.0120  103 PRO A CB  
236 C CG  . PRO A 38  ? 0.3461 0.3365 0.3209 0.0086  0.0164  0.0097  103 PRO A CG  
237 C CD  . PRO A 38  ? 0.2602 0.2559 0.2422 0.0084  0.0181  0.0110  103 PRO A CD  
238 N N   . ILE A 39  ? 0.2668 0.2714 0.2585 0.0062  0.0231  0.0186  104 ILE A N   
239 C CA  . ILE A 39  ? 0.3600 0.3685 0.3561 0.0061  0.0259  0.0228  104 ILE A CA  
240 C C   . ILE A 39  ? 0.3866 0.3991 0.3922 0.0027  0.0239  0.0242  104 ILE A C   
241 O O   . ILE A 39  ? 0.4527 0.4676 0.4629 0.0016  0.0249  0.0275  104 ILE A O   
242 C CB  . ILE A 39  ? 0.3572 0.3685 0.3535 0.0094  0.0304  0.0252  104 ILE A CB  
243 C CG1 . ILE A 39  ? 0.4745 0.4889 0.4765 0.0094  0.0301  0.0248  104 ILE A CG1 
244 C CG2 . ILE A 39  ? 0.4851 0.4917 0.4707 0.0132  0.0325  0.0236  104 ILE A CG2 
245 C CD1 . ILE A 39  ? 0.5507 0.5716 0.5632 0.0076  0.0310  0.0288  104 ILE A CD1 
246 N N   . SER A 40  ? 0.2167 0.2296 0.2249 0.0012  0.0212  0.0217  105 SER A N   
247 C CA  . SER A 40  ? 0.2036 0.2198 0.2199 -0.0018 0.0191  0.0227  105 SER A CA  
248 C C   . SER A 40  ? 0.2553 0.2691 0.2708 -0.0039 0.0151  0.0192  105 SER A C   
249 O O   . SER A 40  ? 0.2350 0.2495 0.2551 -0.0064 0.0130  0.0194  105 SER A O   
250 C CB  . SER A 40  ? 0.2095 0.2301 0.2308 -0.0014 0.0198  0.0240  105 SER A CB  
251 O OG  . SER A 40  ? 0.3066 0.3257 0.3241 0.0000  0.0193  0.0213  105 SER A OG  
252 N N   . ASP A 41  ? 0.1820 0.1930 0.1921 -0.0029 0.0142  0.0163  106 ASP A N   
253 C CA  . ASP A 41  ? 0.1810 0.1906 0.1907 -0.0045 0.0111  0.0134  106 ASP A CA  
254 C C   . ASP A 41  ? 0.1809 0.1870 0.1883 -0.0050 0.0103  0.0128  106 ASP A C   
255 O O   . ASP A 41  ? 0.1963 0.2005 0.2004 -0.0037 0.0118  0.0139  106 ASP A O   
256 C CB  . ASP A 41  ? 0.1616 0.1703 0.1678 -0.0035 0.0103  0.0113  106 ASP A CB  
257 C CG  . ASP A 41  ? 0.2255 0.2377 0.2347 -0.0035 0.0102  0.0116  106 ASP A CG  
258 O OD1 . ASP A 41  ? 0.1848 0.2002 0.1990 -0.0050 0.0097  0.0128  106 ASP A OD1 
259 O OD2 . ASP A 41  ? 0.2341 0.2459 0.2411 -0.0023 0.0101  0.0109  106 ASP A OD2 
260 N N   . SER A 42  ? 0.1980 0.2034 0.2072 -0.0065 0.0080  0.0110  107 SER A N   
261 C CA  . SER A 42  ? 0.2071 0.2094 0.2153 -0.0068 0.0070  0.0104  107 SER A CA  
262 C C   . SER A 42  ? 0.2157 0.2165 0.2213 -0.0064 0.0056  0.0077  107 SER A C   
263 O O   . SER A 42  ? 0.1628 0.1654 0.1677 -0.0061 0.0051  0.0064  107 SER A O   
264 C CB  . SER A 42  ? 0.1806 0.1825 0.1938 -0.0087 0.0057  0.0107  107 SER A CB  
265 O OG  . SER A 42  ? 0.2132 0.2160 0.2280 -0.0097 0.0037  0.0083  107 SER A OG  
266 N N   . VAL A 43  ? 0.1488 0.1469 0.1535 -0.0062 0.0049  0.0074  108 VAL A N   
267 C CA  . VAL A 43  ? 0.1731 0.1704 0.1767 -0.0057 0.0038  0.0055  108 VAL A CA  
268 C C   . VAL A 43  ? 0.1615 0.1604 0.1668 -0.0061 0.0029  0.0032  108 VAL A C   
269 O O   . VAL A 43  ? 0.1471 0.1477 0.1511 -0.0054 0.0027  0.0020  108 VAL A O   
270 C CB  . VAL A 43  ? 0.1716 0.1660 0.1756 -0.0055 0.0032  0.0059  108 VAL A CB  
271 C CG1 . VAL A 43  ? 0.1783 0.1726 0.1829 -0.0048 0.0024  0.0040  108 VAL A CG1 
272 C CG2 . VAL A 43  ? 0.1629 0.1557 0.1637 -0.0050 0.0035  0.0079  108 VAL A CG2 
273 N N   . GLY A 44  ? 0.1488 0.1471 0.1570 -0.0073 0.0022  0.0028  109 GLY A N   
274 C CA  . GLY A 44  ? 0.1803 0.1792 0.1890 -0.0077 0.0008  0.0003  109 GLY A CA  
275 C C   . GLY A 44  ? 0.1768 0.1793 0.1846 -0.0079 0.0008  0.0002  109 GLY A C   
276 O O   . GLY A 44  ? 0.2165 0.2202 0.2225 -0.0074 0.0001  -0.0018 109 GLY A O   
277 N N   . VAL A 45  ? 0.1490 0.1535 0.1581 -0.0083 0.0017  0.0025  110 VAL A N   
278 C CA  . VAL A 45  ? 0.2124 0.2205 0.2214 -0.0083 0.0017  0.0029  110 VAL A CA  
279 C C   . VAL A 45  ? 0.1937 0.2026 0.1995 -0.0069 0.0022  0.0023  110 VAL A C   
280 O O   . VAL A 45  ? 0.1512 0.1625 0.1563 -0.0069 0.0014  0.0014  110 VAL A O   
281 C CB  . VAL A 45  ? 0.1880 0.1977 0.1991 -0.0084 0.0032  0.0057  110 VAL A CB  
282 C CG1 . VAL A 45  ? 0.1920 0.2049 0.2031 -0.0078 0.0036  0.0064  110 VAL A CG1 
283 C CG2 . VAL A 45  ? 0.1903 0.2007 0.2062 -0.0101 0.0025  0.0071  110 VAL A CG2 
284 N N   . PHE A 46  ? 0.1553 0.1624 0.1595 -0.0059 0.0031  0.0031  111 PHE A N   
285 C CA  . PHE A 46  ? 0.1584 0.1662 0.1607 -0.0049 0.0031  0.0031  111 PHE A CA  
286 C C   . PHE A 46  ? 0.1403 0.1491 0.1423 -0.0045 0.0025  0.0015  111 PHE A C   
287 O O   . PHE A 46  ? 0.1404 0.1520 0.1419 -0.0041 0.0023  0.0017  111 PHE A O   
288 C CB  . PHE A 46  ? 0.1505 0.1553 0.1511 -0.0042 0.0034  0.0041  111 PHE A CB  
289 C CG  . PHE A 46  ? 0.1464 0.1515 0.1462 -0.0035 0.0026  0.0045  111 PHE A CG  
290 C CD1 . PHE A 46  ? 0.1427 0.1503 0.1429 -0.0033 0.0023  0.0050  111 PHE A CD1 
291 C CD2 . PHE A 46  ? 0.1798 0.1830 0.1793 -0.0031 0.0020  0.0048  111 PHE A CD2 
292 C CE1 . PHE A 46  ? 0.1328 0.1407 0.1333 -0.0029 0.0014  0.0060  111 PHE A CE1 
293 C CE2 . PHE A 46  ? 0.1872 0.1910 0.1871 -0.0028 0.0010  0.0058  111 PHE A CE2 
294 C CZ  . PHE A 46  ? 0.1859 0.1920 0.1864 -0.0027 0.0006  0.0064  111 PHE A CZ  
295 N N   . LEU A 47  ? 0.1192 0.1257 0.1213 -0.0044 0.0023  0.0002  112 LEU A N   
296 C CA  . LEU A 47  ? 0.1541 0.1613 0.1554 -0.0033 0.0023  -0.0013 112 LEU A CA  
297 C C   . LEU A 47  ? 0.1588 0.1683 0.1588 -0.0035 0.0017  -0.0030 112 LEU A C   
298 O O   . LEU A 47  ? 0.1679 0.1798 0.1661 -0.0022 0.0021  -0.0036 112 LEU A O   
299 C CB  . LEU A 47  ? 0.1886 0.1922 0.1906 -0.0029 0.0022  -0.0025 112 LEU A CB  
300 C CG  . LEU A 47  ? 0.1717 0.1734 0.1747 -0.0026 0.0025  -0.0007 112 LEU A CG  
301 C CD1 . LEU A 47  ? 0.2331 0.2316 0.2375 -0.0020 0.0024  -0.0017 112 LEU A CD1 
302 C CD2 . LEU A 47  ? 0.1727 0.1766 0.1755 -0.0016 0.0028  0.0009  112 LEU A CD2 
303 N N   . ARG A 48  ? 0.1652 0.1742 0.1660 -0.0050 0.0006  -0.0035 113 ARG A N   
304 C CA  . ARG A 48  ? 0.1939 0.2050 0.1932 -0.0055 -0.0007 -0.0049 113 ARG A CA  
305 C C   . ARG A 48  ? 0.2141 0.2298 0.2130 -0.0053 -0.0003 -0.0030 113 ARG A C   
306 O O   . ARG A 48  ? 0.1683 0.1865 0.1647 -0.0047 -0.0007 -0.0038 113 ARG A O   
307 C CB  . ARG A 48  ? 0.2639 0.2736 0.2656 -0.0076 -0.0025 -0.0052 113 ARG A CB  
308 C CG  . ARG A 48  ? 0.4051 0.4159 0.4052 -0.0085 -0.0048 -0.0069 113 ARG A CG  
309 C CD  . ARG A 48  ? 0.5480 0.5621 0.5511 -0.0102 -0.0057 -0.0044 113 ARG A CD  
310 N NE  . ARG A 48  ? 0.6245 0.6373 0.6326 -0.0118 -0.0062 -0.0027 113 ARG A NE  
311 C CZ  . ARG A 48  ? 0.5351 0.5495 0.5465 -0.0118 -0.0043 0.0004  113 ARG A CZ  
312 N NH1 . ARG A 48  ? 0.4692 0.4856 0.4793 -0.0104 -0.0023 0.0017  113 ARG A NH1 
313 N NH2 . ARG A 48  ? 0.4437 0.4575 0.4596 -0.0131 -0.0044 0.0023  113 ARG A NH2 
314 N N   . GLN A 49  ? 0.1650 0.1814 0.1661 -0.0057 0.0004  -0.0005 114 GLN A N   
315 C CA  . GLN A 49  ? 0.1330 0.1530 0.1344 -0.0054 0.0005  0.0014  114 GLN A CA  
316 C C   . GLN A 49  ? 0.1584 0.1802 0.1583 -0.0040 0.0012  0.0018  114 GLN A C   
317 O O   . GLN A 49  ? 0.1615 0.1871 0.1608 -0.0037 0.0010  0.0028  114 GLN A O   
318 C CB  . GLN A 49  ? 0.1649 0.1842 0.1684 -0.0054 0.0013  0.0035  114 GLN A CB  
319 C CG  . GLN A 49  ? 0.1504 0.1692 0.1562 -0.0064 0.0013  0.0041  114 GLN A CG  
320 C CD  . GLN A 49  ? 0.2508 0.2691 0.2577 -0.0057 0.0025  0.0060  114 GLN A CD  
321 O OE1 . GLN A 49  ? 0.2632 0.2802 0.2687 -0.0047 0.0028  0.0064  114 GLN A OE1 
322 N NE2 . GLN A 49  ? 0.2369 0.2560 0.2463 -0.0060 0.0032  0.0072  114 GLN A NE2 
323 N N   . LEU A 50  ? 0.1485 0.1680 0.1483 -0.0031 0.0020  0.0016  115 LEU A N   
324 C CA  . LEU A 50  ? 0.1386 0.1605 0.1382 -0.0017 0.0028  0.0026  115 LEU A CA  
325 C C   . LEU A 50  ? 0.1566 0.1810 0.1534 -0.0007 0.0032  0.0010  115 LEU A C   
326 O O   . LEU A 50  ? 0.1684 0.1970 0.1646 0.0002  0.0038  0.0026  115 LEU A O   
327 C CB  . LEU A 50  ? 0.1705 0.1896 0.1711 -0.0009 0.0033  0.0028  115 LEU A CB  
328 C CG  . LEU A 50  ? 0.1861 0.2025 0.1883 -0.0016 0.0027  0.0043  115 LEU A CG  
329 C CD1 . LEU A 50  ? 0.2082 0.2219 0.2110 -0.0009 0.0029  0.0042  115 LEU A CD1 
330 C CD2 . LEU A 50  ? 0.1791 0.1979 0.1830 -0.0016 0.0021  0.0071  115 LEU A CD2 
331 N N   . GLN A 51  ? 0.1393 0.1607 0.1339 -0.0006 0.0028  -0.0021 116 GLN A N   
332 C CA  . GLN A 51  ? 0.1583 0.1810 0.1488 0.0009  0.0031  -0.0045 116 GLN A CA  
333 C C   . GLN A 51  ? 0.1877 0.2140 0.1759 0.0001  0.0020  -0.0041 116 GLN A C   
334 O O   . GLN A 51  ? 0.2037 0.2331 0.1883 0.0017  0.0027  -0.0044 116 GLN A O   
335 C CB  . GLN A 51  ? 0.2107 0.2283 0.1997 0.0009  0.0023  -0.0082 116 GLN A CB  
336 C CG  . GLN A 51  ? 0.3694 0.3837 0.3607 0.0019  0.0034  -0.0083 116 GLN A CG  
337 C CD  . GLN A 51  ? 0.4425 0.4513 0.4332 0.0017  0.0023  -0.0116 116 GLN A CD  
338 O OE1 . GLN A 51  ? 0.3298 0.3366 0.3179 0.0038  0.0029  -0.0143 116 GLN A OE1 
339 N NE2 . GLN A 51  ? 0.3957 0.4019 0.3893 -0.0006 0.0008  -0.0111 116 GLN A NE2 
340 N N   . GLU A 52  ? 0.1567 0.1827 0.1471 -0.0021 0.0003  -0.0033 117 GLU A N   
341 C CA  . GLU A 52  ? 0.1940 0.2237 0.1832 -0.0031 -0.0012 -0.0024 117 GLU A CA  
342 C C   . GLU A 52  ? 0.2385 0.2732 0.2289 -0.0024 -0.0001 0.0012  117 GLU A C   
343 O O   . GLU A 52  ? 0.1949 0.2335 0.1833 -0.0024 -0.0009 0.0022  117 GLU A O   
344 C CB  . GLU A 52  ? 0.2341 0.2627 0.2269 -0.0054 -0.0030 -0.0016 117 GLU A CB  
345 C CG  . GLU A 52  ? 0.3127 0.3370 0.3057 -0.0066 -0.0045 -0.0043 117 GLU A CG  
346 C CD  . GLU A 52  ? 0.5685 0.5925 0.5662 -0.0087 -0.0058 -0.0027 117 GLU A CD  
347 O OE1 . GLU A 52  ? 0.4437 0.4697 0.4448 -0.0088 -0.0046 0.0002  117 GLU A OE1 
348 O OE2 . GLU A 52  ? 0.5865 0.6085 0.5847 -0.0102 -0.0081 -0.0042 117 GLU A OE2 
349 N N   . GLU A 53  ? 0.1544 0.1889 0.1483 -0.0019 0.0012  0.0034  118 GLU A N   
350 C CA  . GLU A 53  ? 0.1879 0.2267 0.1843 -0.0017 0.0016  0.0073  118 GLU A CA  
351 C C   . GLU A 53  ? 0.1941 0.2367 0.1884 0.0003  0.0033  0.0083  118 GLU A C   
352 O O   . GLU A 53  ? 0.2471 0.2946 0.2426 0.0005  0.0034  0.0116  118 GLU A O   
353 C CB  . GLU A 53  ? 0.1809 0.2176 0.1817 -0.0020 0.0017  0.0093  118 GLU A CB  
354 C CG  . GLU A 53  ? 0.2797 0.3197 0.2839 -0.0022 0.0013  0.0132  118 GLU A CG  
355 C CD  . GLU A 53  ? 0.3332 0.3751 0.3389 -0.0032 0.0001  0.0146  118 GLU A CD  
356 O OE1 . GLU A 53  ? 0.2489 0.2890 0.2538 -0.0040 -0.0005 0.0128  118 GLU A OE1 
357 O OE2 . GLU A 53  ? 0.3222 0.3674 0.3306 -0.0033 -0.0004 0.0180  118 GLU A OE2 
358 N N   . ASP A 54  ? 0.1965 0.2372 0.1885 0.0019  0.0046  0.0059  119 ASP A N   
359 C CA  . ASP A 54  ? 0.2014 0.2461 0.1923 0.0043  0.0069  0.0075  119 ASP A CA  
360 C C   . ASP A 54  ? 0.2112 0.2538 0.1964 0.0064  0.0081  0.0033  119 ASP A C   
361 O O   . ASP A 54  ? 0.2107 0.2490 0.1966 0.0070  0.0086  0.0011  119 ASP A O   
362 C CB  . ASP A 54  ? 0.1798 0.2247 0.1764 0.0046  0.0078  0.0106  119 ASP A CB  
363 C CG  . ASP A 54  ? 0.2811 0.3312 0.2784 0.0071  0.0103  0.0134  119 ASP A CG  
364 O OD1 . ASP A 54  ? 0.2999 0.3530 0.2922 0.0092  0.0121  0.0123  119 ASP A OD1 
365 O OD2 . ASP A 54  ? 0.2687 0.3202 0.2718 0.0070  0.0105  0.0170  119 ASP A OD2 
366 N N   . ARG A 55  ? 0.3005 0.3462 0.2799 0.0077  0.0085  0.0024  120 ARG A N   
367 C CA  . ARG A 55  ? 0.2859 0.3291 0.2585 0.0103  0.0095  -0.0021 120 ARG A CA  
368 C C   . ARG A 55  ? 0.2423 0.2870 0.2158 0.0136  0.0131  -0.0012 120 ARG A C   
369 O O   . ARG A 55  ? 0.3464 0.3878 0.3156 0.0161  0.0143  -0.0052 120 ARG A O   
370 C CB  . ARG A 55  ? 0.3031 0.3493 0.2681 0.0111  0.0090  -0.0031 120 ARG A CB  
371 N N   . GLY A 56  ? 0.2620 0.3115 0.2416 0.0138  0.0147  0.0040  121 GLY A N   
372 C CA  . GLY A 56  ? 0.2416 0.2929 0.2242 0.0166  0.0179  0.0057  121 GLY A CA  
373 C C   . GLY A 56  ? 0.2847 0.3303 0.2714 0.0161  0.0173  0.0041  121 GLY A C   
374 O O   . GLY A 56  ? 0.2674 0.3142 0.2574 0.0184  0.0197  0.0056  121 GLY A O   
375 N N   . ILE A 57  ? 0.2436 0.2835 0.2309 0.0132  0.0144  0.0017  122 ILE A N   
376 C CA  . ILE A 57  ? 0.2204 0.2547 0.2107 0.0127  0.0137  0.0001  122 ILE A CA  
377 C C   . ILE A 57  ? 0.2530 0.2824 0.2385 0.0146  0.0142  -0.0051 122 ILE A C   
378 O O   . ILE A 57  ? 0.2853 0.3117 0.2660 0.0136  0.0123  -0.0087 122 ILE A O   
379 C CB  . ILE A 57  ? 0.2110 0.2417 0.2040 0.0091  0.0108  0.0003  122 ILE A CB  
380 C CG1 . ILE A 57  ? 0.1979 0.2321 0.1958 0.0075  0.0101  0.0051  122 ILE A CG1 
381 C CG2 . ILE A 57  ? 0.2418 0.2667 0.2367 0.0087  0.0101  -0.0016 122 ILE A CG2 
382 C CD1 . ILE A 57  ? 0.2369 0.2677 0.2361 0.0046  0.0075  0.0050  122 ILE A CD1 
383 N N   . ASP A 58  ? 0.2364 0.2647 0.2237 0.0172  0.0163  -0.0054 123 ASP A N   
384 C CA  . ASP A 58  ? 0.2349 0.2576 0.2185 0.0193  0.0167  -0.0105 123 ASP A CA  
385 C C   . ASP A 58  ? 0.2626 0.2790 0.2500 0.0174  0.0146  -0.0117 123 ASP A C   
386 O O   . ASP A 58  ? 0.2880 0.2985 0.2726 0.0175  0.0133  -0.0161 123 ASP A O   
387 C CB  . ASP A 58  ? 0.2095 0.2345 0.1928 0.0241  0.0207  -0.0102 123 ASP A CB  
388 C CG  . ASP A 58  ? 0.4374 0.4685 0.4154 0.0269  0.0233  -0.0095 123 ASP A CG  
389 O OD1 . ASP A 58  ? 0.4789 0.5090 0.4496 0.0264  0.0219  -0.0126 123 ASP A OD1 
390 O OD2 . ASP A 58  ? 0.5849 0.6221 0.5662 0.0296  0.0268  -0.0054 123 ASP A OD2 
391 N N   . ARG A 59  ? 0.2295 0.2472 0.2231 0.0155  0.0141  -0.0077 124 ARG A N   
392 C CA  . ARG A 59  ? 0.2639 0.2762 0.2611 0.0138  0.0123  -0.0080 124 ARG A CA  
393 C C   . ARG A 59  ? 0.2478 0.2610 0.2488 0.0107  0.0106  -0.0043 124 ARG A C   
394 O O   . ARG A 59  ? 0.2053 0.2231 0.2089 0.0108  0.0112  -0.0007 124 ARG A O   
395 C CB  . ARG A 59  ? 0.2456 0.2568 0.2463 0.0166  0.0142  -0.0076 124 ARG A CB  
396 C CG  . ARG A 59  ? 0.4764 0.4822 0.4808 0.0152  0.0125  -0.0077 124 ARG A CG  
397 C CD  . ARG A 59  ? 0.5829 0.5883 0.5915 0.0181  0.0144  -0.0066 124 ARG A CD  
398 N NE  . ARG A 59  ? 0.6685 0.6747 0.6831 0.0165  0.0133  -0.0022 124 ARG A NE  
399 C CZ  . ARG A 59  ? 0.5208 0.5227 0.5375 0.0143  0.0110  -0.0017 124 ARG A CZ  
400 N NH1 . ARG A 59  ? 0.5421 0.5389 0.5565 0.0133  0.0097  -0.0051 124 ARG A NH1 
401 N NH2 . ARG A 59  ? 0.4717 0.4744 0.4927 0.0130  0.0098  0.0023  124 ARG A NH2 
402 N N   . VAL A 60  ? 0.2051 0.2142 0.2061 0.0081  0.0084  -0.0053 125 VAL A N   
403 C CA  . VAL A 60  ? 0.1783 0.1872 0.1820 0.0057  0.0069  -0.0024 125 VAL A CA  
404 C C   . VAL A 60  ? 0.1995 0.2033 0.2048 0.0046  0.0058  -0.0029 125 VAL A C   
405 O O   . VAL A 60  ? 0.2072 0.2076 0.2114 0.0044  0.0052  -0.0057 125 VAL A O   
406 C CB  . VAL A 60  ? 0.2449 0.2552 0.2467 0.0035  0.0058  -0.0021 125 VAL A CB  
407 C CG1 . VAL A 60  ? 0.3283 0.3438 0.3300 0.0041  0.0065  0.0000  125 VAL A CG1 
408 C CG2 . VAL A 60  ? 0.2202 0.2287 0.2191 0.0028  0.0050  -0.0053 125 VAL A CG2 
409 N N   . ALA A 61  ? 0.1575 0.1607 0.1654 0.0038  0.0051  -0.0001 126 ALA A N   
410 C CA  . ALA A 61  ? 0.1705 0.1695 0.1797 0.0027  0.0040  0.0002  126 ALA A CA  
411 C C   . ALA A 61  ? 0.1426 0.1414 0.1524 0.0014  0.0028  0.0034  126 ALA A C   
412 O O   . ALA A 61  ? 0.1364 0.1378 0.1470 0.0017  0.0026  0.0054  126 ALA A O   
413 C CB  . ALA A 61  ? 0.1761 0.1729 0.1881 0.0045  0.0046  -0.0003 126 ALA A CB  
414 N N   . ILE A 62  ? 0.1408 0.1365 0.1500 0.0000  0.0019  0.0040  127 ILE A N   
415 C CA  . ILE A 62  ? 0.1361 0.1306 0.1444 -0.0010 0.0005  0.0066  127 ILE A CA  
416 C C   . ILE A 62  ? 0.1722 0.1639 0.1824 -0.0010 -0.0002 0.0080  127 ILE A C   
417 O O   . ILE A 62  ? 0.1777 0.1673 0.1891 -0.0012 0.0002  0.0071  127 ILE A O   
418 C CB  . ILE A 62  ? 0.1537 0.1476 0.1584 -0.0022 0.0004  0.0065  127 ILE A CB  
419 C CG1 . ILE A 62  ? 0.1330 0.1298 0.1365 -0.0021 0.0006  0.0061  127 ILE A CG1 
420 C CG2 . ILE A 62  ? 0.1562 0.1475 0.1587 -0.0029 -0.0008 0.0085  127 ILE A CG2 
421 C CD1 . ILE A 62  ? 0.1402 0.1371 0.1413 -0.0028 0.0010  0.0056  127 ILE A CD1 
422 N N   . TYR A 63  ? 0.1385 0.1298 0.1496 -0.0011 -0.0017 0.0105  128 TYR A N   
423 C CA  . TYR A 63  ? 0.1710 0.1599 0.1840 -0.0012 -0.0029 0.0126  128 TYR A CA  
424 C C   . TYR A 63  ? 0.1878 0.1749 0.1972 -0.0025 -0.0051 0.0148  128 TYR A C   
425 O O   . TYR A 63  ? 0.1820 0.1696 0.1884 -0.0029 -0.0060 0.0149  128 TYR A O   
426 C CB  . TYR A 63  ? 0.1931 0.1836 0.2115 0.0002  -0.0030 0.0140  128 TYR A CB  
427 C CG  . TYR A 63  ? 0.2061 0.1979 0.2272 0.0021  -0.0007 0.0116  128 TYR A CG  
428 C CD1 . TYR A 63  ? 0.2042 0.1993 0.2245 0.0032  0.0009  0.0099  128 TYR A CD1 
429 C CD2 . TYR A 63  ? 0.1915 0.1809 0.2156 0.0031  -0.0001 0.0109  128 TYR A CD2 
430 C CE1 . TYR A 63  ? 0.2329 0.2288 0.2543 0.0053  0.0030  0.0074  128 TYR A CE1 
431 C CE2 . TYR A 63  ? 0.2780 0.2675 0.3036 0.0053  0.0018  0.0080  128 TYR A CE2 
432 C CZ  . TYR A 63  ? 0.2942 0.2869 0.3178 0.0064  0.0035  0.0061  128 TYR A CZ  
433 O OH  . TYR A 63  ? 0.3874 0.3800 0.4110 0.0089  0.0054  0.0030  128 TYR A OH  
434 N N   . SER A 64  ? 0.1799 0.1645 0.1892 -0.0030 -0.0060 0.0167  129 SER A N   
435 C CA  . SER A 64  ? 0.1892 0.1715 0.1941 -0.0039 -0.0084 0.0189  129 SER A CA  
436 C C   . SER A 64  ? 0.2252 0.2082 0.2325 -0.0040 -0.0111 0.0209  129 SER A C   
437 O O   . SER A 64  ? 0.2487 0.2343 0.2621 -0.0031 -0.0106 0.0212  129 SER A O   
438 C CB  . SER A 64  ? 0.1897 0.1699 0.1943 -0.0044 -0.0088 0.0210  129 SER A CB  
439 O OG  . SER A 64  ? 0.2031 0.1834 0.2138 -0.0040 -0.0097 0.0228  129 SER A OG  
440 N N   . PRO A 65  ? 0.2216 0.2022 0.2243 -0.0050 -0.0142 0.0223  130 PRO A N   
441 C CA  . PRO A 65  ? 0.3326 0.3137 0.3386 -0.0055 -0.0176 0.0248  130 PRO A CA  
442 C C   . PRO A 65  ? 0.3310 0.3131 0.3438 -0.0052 -0.0183 0.0276  130 PRO A C   
443 O O   . PRO A 65  ? 0.3825 0.3670 0.4016 -0.0050 -0.0196 0.0297  130 PRO A O   
444 C CB  . PRO A 65  ? 0.3323 0.3092 0.3306 -0.0067 -0.0212 0.0254  130 PRO A CB  
445 C CG  . PRO A 65  ? 0.4157 0.3904 0.4066 -0.0063 -0.0189 0.0235  130 PRO A CG  
446 C CD  . PRO A 65  ? 0.2172 0.1949 0.2114 -0.0054 -0.0146 0.0213  130 PRO A CD  
447 N N   . ASP A 66  ? 0.3473 0.3279 0.3598 -0.0051 -0.0173 0.0282  131 ASP A N   
448 C CA  . ASP A 66  ? 0.3134 0.2947 0.3330 -0.0045 -0.0176 0.0308  131 ASP A CA  
449 C C   . ASP A 66  ? 0.3157 0.2996 0.3420 -0.0026 -0.0141 0.0290  131 ASP A C   
450 O O   . ASP A 66  ? 0.2657 0.2500 0.2984 -0.0016 -0.0138 0.0307  131 ASP A O   
451 C CB  . ASP A 66  ? 0.3040 0.2825 0.3212 -0.0051 -0.0179 0.0323  131 ASP A CB  
452 C CG  . ASP A 66  ? 0.3914 0.3673 0.4017 -0.0066 -0.0215 0.0345  131 ASP A CG  
453 O OD1 . ASP A 66  ? 0.3606 0.3369 0.3693 -0.0073 -0.0242 0.0344  131 ASP A OD1 
454 O OD2 . ASP A 66  ? 0.4548 0.4290 0.4611 -0.0070 -0.0213 0.0355  131 ASP A OD2 
455 N N   . GLY A 67  ? 0.2621 0.2474 0.2865 -0.0020 -0.0114 0.0255  132 GLY A N   
456 C CA  . GLY A 67  ? 0.2279 0.2152 0.2570 0.0001  -0.0084 0.0234  132 GLY A CA  
457 C C   . GLY A 67  ? 0.2551 0.2403 0.2841 0.0006  -0.0063 0.0209  132 GLY A C   
458 O O   . GLY A 67  ? 0.2681 0.2537 0.3013 0.0026  -0.0043 0.0193  132 GLY A O   
459 N N   . VAL A 68  ? 0.2203 0.2032 0.2447 -0.0009 -0.0065 0.0204  133 VAL A N   
460 C CA  . VAL A 68  ? 0.2036 0.1844 0.2288 -0.0009 -0.0051 0.0186  133 VAL A CA  
461 C C   . VAL A 68  ? 0.1976 0.1794 0.2192 -0.0012 -0.0035 0.0152  133 VAL A C   
462 O O   . VAL A 68  ? 0.1666 0.1494 0.1834 -0.0021 -0.0037 0.0153  133 VAL A O   
463 C CB  . VAL A 68  ? 0.2701 0.2485 0.2941 -0.0025 -0.0063 0.0214  133 VAL A CB  
464 C CG1 . VAL A 68  ? 0.1834 0.1600 0.2096 -0.0028 -0.0052 0.0201  133 VAL A CG1 
465 C CG2 . VAL A 68  ? 0.2862 0.2638 0.3136 -0.0024 -0.0084 0.0252  133 VAL A CG2 
466 N N   . ARG A 69  ? 0.1853 0.1666 0.2090 -0.0002 -0.0021 0.0123  134 ARG A N   
467 C CA  . ARG A 69  ? 0.1968 0.1791 0.2174 -0.0006 -0.0010 0.0092  134 ARG A CA  
468 C C   . ARG A 69  ? 0.2079 0.1896 0.2256 -0.0026 -0.0012 0.0102  134 ARG A C   
469 O O   . ARG A 69  ? 0.1892 0.1688 0.2088 -0.0035 -0.0018 0.0120  134 ARG A O   
470 C CB  . ARG A 69  ? 0.2060 0.1868 0.2287 0.0005  -0.0002 0.0057  134 ARG A CB  
471 C CG  . ARG A 69  ? 0.2397 0.2217 0.2592 0.0000  0.0004  0.0027  134 ARG A CG  
472 C CD  . ARG A 69  ? 0.3409 0.3262 0.3584 0.0017  0.0016  0.0011  134 ARG A CD  
473 N NE  . ARG A 69  ? 0.3637 0.3500 0.3783 0.0014  0.0019  -0.0019 134 ARG A NE  
474 C CZ  . ARG A 69  ? 0.4326 0.4186 0.4462 0.0031  0.0025  -0.0052 134 ARG A CZ  
475 N NH1 . ARG A 69  ? 0.3972 0.3819 0.4126 0.0056  0.0035  -0.0062 134 ARG A NH1 
476 N NH2 . ARG A 69  ? 0.3347 0.3216 0.3452 0.0025  0.0022  -0.0075 134 ARG A NH2 
477 N N   . VAL A 70  ? 0.1630 0.1469 0.1769 -0.0030 -0.0006 0.0093  135 VAL A N   
478 C CA  . VAL A 70  ? 0.1412 0.1253 0.1525 -0.0044 -0.0002 0.0102  135 VAL A CA  
479 C C   . VAL A 70  ? 0.1889 0.1733 0.2020 -0.0050 0.0003  0.0081  135 VAL A C   
480 O O   . VAL A 70  ? 0.1671 0.1527 0.1798 -0.0045 0.0005  0.0053  135 VAL A O   
481 C CB  . VAL A 70  ? 0.1540 0.1398 0.1605 -0.0043 0.0000  0.0105  135 VAL A CB  
482 C CG1 . VAL A 70  ? 0.1175 0.1040 0.1216 -0.0051 0.0011  0.0112  135 VAL A CG1 
483 C CG2 . VAL A 70  ? 0.1618 0.1465 0.1663 -0.0041 -0.0014 0.0127  135 VAL A CG2 
484 N N   . ALA A 71  ? 0.1636 0.1468 0.1786 -0.0063 0.0002  0.0098  136 ALA A N   
485 C CA  . ALA A 71  ? 0.1981 0.1813 0.2159 -0.0074 -0.0001 0.0084  136 ALA A CA  
486 C C   . ALA A 71  ? 0.1669 0.1533 0.1821 -0.0076 0.0006  0.0070  136 ALA A C   
487 O O   . ALA A 71  ? 0.1664 0.1547 0.1783 -0.0073 0.0018  0.0084  136 ALA A O   
488 C CB  . ALA A 71  ? 0.1622 0.1447 0.1833 -0.0090 -0.0002 0.0117  136 ALA A CB  
489 N N   . ALA A 72  ? 0.1628 0.1491 0.1793 -0.0080 -0.0002 0.0042  137 ALA A N   
490 C CA  . ALA A 72  ? 0.1817 0.1712 0.1962 -0.0082 0.0001  0.0032  137 ALA A CA  
491 C C   . ALA A 72  ? 0.2103 0.2020 0.2261 -0.0094 0.0010  0.0061  137 ALA A C   
492 O O   . ALA A 72  ? 0.1802 0.1748 0.1940 -0.0091 0.0020  0.0064  137 ALA A O   
493 C CB  . ALA A 72  ? 0.2092 0.1979 0.2244 -0.0085 -0.0015 -0.0003 137 ALA A CB  
494 N N   . SER A 73  ? 0.1498 0.1404 0.1694 -0.0106 0.0007  0.0086  138 SER A N   
495 C CA  A SER A 73  ? 0.1980 0.1913 0.2199 -0.0116 0.0019  0.0120  138 SER A CA  
496 C CA  B SER A 73  ? 0.1991 0.1922 0.2207 -0.0115 0.0019  0.0119  138 SER A CA  
497 C C   . SER A 73  ? 0.2157 0.2105 0.2337 -0.0103 0.0045  0.0147  138 SER A C   
498 O O   . SER A 73  ? 0.2545 0.2521 0.2734 -0.0103 0.0063  0.0175  138 SER A O   
499 C CB  A SER A 73  ? 0.2373 0.2292 0.2655 -0.0135 0.0006  0.0144  138 SER A CB  
500 C CB  B SER A 73  ? 0.2372 0.2289 0.2651 -0.0134 0.0006  0.0143  138 SER A CB  
501 O OG  A SER A 73  ? 0.2436 0.2327 0.2717 -0.0130 0.0006  0.0157  138 SER A OG  
502 O OG  B SER A 73  ? 0.2709 0.2608 0.3020 -0.0147 -0.0023 0.0114  138 SER A OG  
503 N N   . THR A 74  ? 0.1763 0.1691 0.1899 -0.0089 0.0046  0.0139  139 THR A N   
504 C CA  . THR A 74  ? 0.2139 0.2069 0.2225 -0.0076 0.0063  0.0159  139 THR A CA  
505 C C   . THR A 74  ? 0.2513 0.2465 0.2566 -0.0065 0.0077  0.0152  139 THR A C   
506 O O   . THR A 74  ? 0.1680 0.1639 0.1728 -0.0064 0.0069  0.0126  139 THR A O   
507 C CB  . THR A 74  ? 0.2863 0.2765 0.2915 -0.0068 0.0051  0.0150  139 THR A CB  
508 O OG1 . THR A 74  ? 0.3154 0.3036 0.3245 -0.0076 0.0039  0.0158  139 THR A OG1 
509 C CG2 . THR A 74  ? 0.2149 0.2043 0.2140 -0.0055 0.0061  0.0168  139 THR A CG2 
510 N N   . GLY A 75  ? 0.1716 0.1679 0.1745 -0.0055 0.0101  0.0177  140 GLY A N   
511 C CA  . GLY A 75  ? 0.1428 0.1407 0.1426 -0.0040 0.0117  0.0172  140 GLY A CA  
512 C C   . GLY A 75  ? 0.1699 0.1653 0.1640 -0.0028 0.0105  0.0147  140 GLY A C   
513 O O   . GLY A 75  ? 0.1587 0.1511 0.1493 -0.0026 0.0093  0.0145  140 GLY A O   
514 N N   . ILE A 76  ? 0.1511 0.1477 0.1448 -0.0022 0.0107  0.0131  141 ILE A N   
515 C CA  . ILE A 76  ? 0.1420 0.1363 0.1312 -0.0012 0.0094  0.0112  141 ILE A CA  
516 C C   . ILE A 76  ? 0.1623 0.1532 0.1445 0.0006  0.0101  0.0118  141 ILE A C   
517 O O   . ILE A 76  ? 0.1695 0.1571 0.1478 0.0008  0.0079  0.0108  141 ILE A O   
518 C CB  . ILE A 76  ? 0.1676 0.1641 0.1582 -0.0008 0.0096  0.0100  141 ILE A CB  
519 C CG1 . ILE A 76  ? 0.1431 0.1420 0.1383 -0.0024 0.0080  0.0088  141 ILE A CG1 
520 C CG2 . ILE A 76  ? 0.1699 0.1636 0.1559 0.0005  0.0086  0.0087  141 ILE A CG2 
521 C CD1 . ILE A 76  ? 0.1546 0.1519 0.1496 -0.0030 0.0059  0.0076  141 ILE A CD1 
522 N N   . ASP A 77  ? 0.2080 0.1998 0.1886 0.0019  0.0130  0.0137  142 ASP A N   
523 C CA  . ASP A 77  ? 0.2307 0.2189 0.2032 0.0040  0.0138  0.0141  142 ASP A CA  
524 C C   . ASP A 77  ? 0.2198 0.2052 0.1894 0.0031  0.0118  0.0148  142 ASP A C   
525 O O   . ASP A 77  ? 0.2113 0.1924 0.1740 0.0040  0.0100  0.0138  142 ASP A O   
526 C CB  . ASP A 77  ? 0.2147 0.2052 0.1861 0.0060  0.0180  0.0165  142 ASP A CB  
527 C CG  . ASP A 77  ? 0.2802 0.2747 0.2581 0.0045  0.0195  0.0200  142 ASP A CG  
528 O OD1 . ASP A 77  ? 0.2421 0.2373 0.2257 0.0019  0.0173  0.0199  142 ASP A OD1 
529 O OD2 . ASP A 77  ? 0.2833 0.2802 0.2610 0.0061  0.0231  0.0229  142 ASP A OD2 
530 N N   . LEU A 78  ? 0.1589 0.1463 0.1342 0.0013  0.0116  0.0166  143 LEU A N   
531 C CA  . LEU A 78  ? 0.1641 0.1492 0.1379 0.0004  0.0096  0.0178  143 LEU A CA  
532 C C   . LEU A 78  ? 0.1796 0.1625 0.1539 -0.0005 0.0061  0.0156  143 LEU A C   
533 O O   . LEU A 78  ? 0.2187 0.1984 0.1888 -0.0005 0.0038  0.0159  143 LEU A O   
534 C CB  . LEU A 78  ? 0.1898 0.1773 0.1705 -0.0012 0.0102  0.0203  143 LEU A CB  
535 C CG  . LEU A 78  ? 0.1732 0.1636 0.1549 -0.0005 0.0137  0.0235  143 LEU A CG  
536 C CD1 . LEU A 78  ? 0.1189 0.1111 0.1081 -0.0024 0.0135  0.0263  143 LEU A CD1 
537 C CD2 . LEU A 78  ? 0.2750 0.2636 0.2477 0.0018  0.0153  0.0251  143 LEU A CD2 
538 N N   . LEU A 79  ? 0.1633 0.1483 0.1429 -0.0014 0.0055  0.0138  144 LEU A N   
539 C CA  . LEU A 79  ? 0.1801 0.1641 0.1610 -0.0020 0.0027  0.0123  144 LEU A CA  
540 C C   . LEU A 79  ? 0.1830 0.1636 0.1578 -0.0011 0.0008  0.0115  144 LEU A C   
541 O O   . LEU A 79  ? 0.2060 0.1844 0.1798 -0.0016 -0.0021 0.0118  144 LEU A O   
542 C CB  . LEU A 79  ? 0.1886 0.1757 0.1746 -0.0025 0.0029  0.0106  144 LEU A CB  
543 C CG  . LEU A 79  ? 0.1661 0.1531 0.1535 -0.0028 0.0007  0.0096  144 LEU A CG  
544 C CD1 . LEU A 79  ? 0.2032 0.1898 0.1937 -0.0033 -0.0006 0.0104  144 LEU A CD1 
545 C CD2 . LEU A 79  ? 0.1729 0.1633 0.1636 -0.0029 0.0012  0.0081  144 LEU A CD2 
546 N N   . LEU A 80  ? 0.1707 0.1507 0.1417 0.0002  0.0021  0.0105  145 LEU A N   
547 C CA  . LEU A 80  ? 0.2131 0.1892 0.1788 0.0010  -0.0002 0.0092  145 LEU A CA  
548 C C   . LEU A 80  ? 0.2356 0.2069 0.1928 0.0020  -0.0012 0.0096  145 LEU A C   
549 O O   . LEU A 80  ? 0.2572 0.2242 0.2085 0.0030  -0.0032 0.0081  145 LEU A O   
550 C CB  . LEU A 80  ? 0.2452 0.2219 0.2103 0.0023  0.0014  0.0077  145 LEU A CB  
551 C CG  . LEU A 80  ? 0.2432 0.2244 0.2158 0.0012  0.0016  0.0073  145 LEU A CG  
552 C CD1 . LEU A 80  ? 0.2474 0.2294 0.2199 0.0025  0.0032  0.0064  145 LEU A CD1 
553 C CD2 . LEU A 80  ? 0.2550 0.2360 0.2304 -0.0001 -0.0016 0.0072  145 LEU A CD2 
554 N N   . LEU A 81  ? 0.2126 0.1845 0.1689 0.0019  -0.0002 0.0117  146 LEU A N   
555 C CA  . LEU A 81  ? 0.2302 0.1977 0.1780 0.0026  -0.0017 0.0125  146 LEU A CA  
556 C C   . LEU A 81  ? 0.2874 0.2518 0.2349 0.0011  -0.0068 0.0127  146 LEU A C   
557 O O   . LEU A 81  ? 0.3120 0.2719 0.2516 0.0016  -0.0093 0.0128  146 LEU A O   
558 C CB  . LEU A 81  ? 0.2162 0.1856 0.1638 0.0028  0.0009  0.0155  146 LEU A CB  
559 C CG  . LEU A 81  ? 0.2664 0.2388 0.2136 0.0045  0.0058  0.0163  146 LEU A CG  
560 C CD1 . LEU A 81  ? 0.2894 0.2637 0.2368 0.0045  0.0079  0.0201  146 LEU A CD1 
561 C CD2 . LEU A 81  ? 0.3279 0.2969 0.2657 0.0075  0.0071  0.0144  146 LEU A CD2 
562 N N   . ASP A 82  ? 0.2259 0.1930 0.1818 -0.0006 -0.0083 0.0129  147 ASP A N   
563 C CA  . ASP A 82  ? 0.2565 0.2218 0.2140 -0.0021 -0.0127 0.0140  147 ASP A CA  
564 C C   . ASP A 82  ? 0.2403 0.2088 0.2063 -0.0031 -0.0136 0.0136  147 ASP A C   
565 O O   . ASP A 82  ? 0.2109 0.1827 0.1808 -0.0028 -0.0109 0.0124  147 ASP A O   
566 C CB  . ASP A 82  ? 0.3282 0.2944 0.2877 -0.0029 -0.0129 0.0168  147 ASP A CB  
567 C CG  . ASP A 82  ? 0.3812 0.3449 0.3406 -0.0041 -0.0179 0.0185  147 ASP A CG  
568 O OD1 . ASP A 82  ? 0.3628 0.3232 0.3189 -0.0045 -0.0216 0.0176  147 ASP A OD1 
569 O OD2 . ASP A 82  ? 0.5308 0.4957 0.4938 -0.0049 -0.0183 0.0211  147 ASP A OD2 
570 N N   . ASP A 83  ? 0.2445 0.2123 0.2135 -0.0043 -0.0174 0.0150  148 ASP A N   
571 C CA  . ASP A 83  ? 0.2314 0.2029 0.2087 -0.0051 -0.0180 0.0155  148 ASP A CA  
572 C C   . ASP A 83  ? 0.2592 0.2355 0.2431 -0.0048 -0.0144 0.0157  148 ASP A C   
573 O O   . ASP A 83  ? 0.2287 0.2050 0.2121 -0.0046 -0.0126 0.0163  148 ASP A O   
574 C CB  . ASP A 83  ? 0.2526 0.2232 0.2332 -0.0064 -0.0226 0.0179  148 ASP A CB  
575 C CG  . ASP A 83  ? 0.3500 0.3151 0.3245 -0.0070 -0.0273 0.0175  148 ASP A CG  
576 O OD1 . ASP A 83  ? 0.2958 0.2578 0.2639 -0.0061 -0.0268 0.0150  148 ASP A OD1 
577 O OD2 . ASP A 83  ? 0.3741 0.3378 0.3505 -0.0083 -0.0317 0.0198  148 ASP A OD2 
578 N N   . PHE A 84  ? 0.2021 0.1822 0.1921 -0.0048 -0.0135 0.0154  149 PHE A N   
579 C CA  . PHE A 84  ? 0.1684 0.1522 0.1640 -0.0043 -0.0107 0.0153  149 PHE A CA  
580 C C   . PHE A 84  ? 0.1958 0.1834 0.1975 -0.0041 -0.0108 0.0160  149 PHE A C   
581 O O   . PHE A 84  ? 0.2085 0.1965 0.2108 -0.0045 -0.0128 0.0167  149 PHE A O   
582 C CB  . PHE A 84  ? 0.1734 0.1583 0.1674 -0.0038 -0.0073 0.0132  149 PHE A CB  
583 C CG  . PHE A 84  ? 0.1769 0.1632 0.1697 -0.0035 -0.0064 0.0116  149 PHE A CG  
584 C CD1 . PHE A 84  ? 0.1777 0.1613 0.1649 -0.0033 -0.0068 0.0109  149 PHE A CD1 
585 C CD2 . PHE A 84  ? 0.1853 0.1755 0.1822 -0.0033 -0.0051 0.0108  149 PHE A CD2 
586 C CE1 . PHE A 84  ? 0.1885 0.1734 0.1754 -0.0030 -0.0060 0.0096  149 PHE A CE1 
587 C CE2 . PHE A 84  ? 0.1588 0.1506 0.1551 -0.0031 -0.0044 0.0098  149 PHE A CE2 
588 C CZ  . PHE A 84  ? 0.1671 0.1562 0.1588 -0.0031 -0.0050 0.0093  149 PHE A CZ  
589 N N   . LYS A 85  ? 0.1377 0.1281 0.1440 -0.0032 -0.0086 0.0158  150 LYS A N   
590 C CA  . LYS A 85  ? 0.1478 0.1425 0.1596 -0.0023 -0.0077 0.0164  150 LYS A CA  
591 C C   . LYS A 85  ? 0.1824 0.1796 0.1935 -0.0015 -0.0046 0.0137  150 LYS A C   
592 O O   . LYS A 85  ? 0.1560 0.1519 0.1656 -0.0013 -0.0031 0.0118  150 LYS A O   
593 C CB  . LYS A 85  ? 0.1728 0.1686 0.1900 -0.0014 -0.0075 0.0182  150 LYS A CB  
594 C CG  . LYS A 85  ? 0.2464 0.2406 0.2655 -0.0024 -0.0110 0.0216  150 LYS A CG  
595 C CD  . LYS A 85  ? 0.3958 0.3919 0.4216 -0.0012 -0.0104 0.0237  150 LYS A CD  
596 C CE  . LYS A 85  ? 0.5118 0.5050 0.5384 -0.0022 -0.0135 0.0265  150 LYS A CE  
597 N NZ  . LYS A 85  ? 0.5490 0.5433 0.5817 -0.0007 -0.0121 0.0278  150 LYS A NZ  
598 N N   . LEU A 86  ? 0.1513 0.1518 0.1637 -0.0012 -0.0043 0.0140  151 LEU A N   
599 C CA  . LEU A 86  ? 0.1332 0.1365 0.1448 -0.0004 -0.0018 0.0118  151 LEU A CA  
600 C C   . LEU A 86  ? 0.1621 0.1699 0.1779 0.0012  -0.0002 0.0129  151 LEU A C   
601 O O   . LEU A 86  ? 0.1844 0.1950 0.2036 0.0012  -0.0011 0.0158  151 LEU A O   
602 C CB  . LEU A 86  ? 0.1786 0.1824 0.1877 -0.0013 -0.0023 0.0115  151 LEU A CB  
603 C CG  . LEU A 86  ? 0.1757 0.1831 0.1843 -0.0007 -0.0003 0.0100  151 LEU A CG  
604 C CD1 . LEU A 86  ? 0.1599 0.1661 0.1664 -0.0005 0.0012  0.0071  151 LEU A CD1 
605 C CD2 . LEU A 86  ? 0.1982 0.2061 0.2054 -0.0015 -0.0013 0.0104  151 LEU A CD2 
606 N N   . VAL A 87  ? 0.1495 0.1578 0.1653 0.0028  0.0021  0.0107  152 VAL A N   
607 C CA  . VAL A 87  ? 0.1226 0.1350 0.1411 0.0051  0.0043  0.0111  152 VAL A CA  
608 C C   . VAL A 87  ? 0.1551 0.1703 0.1704 0.0058  0.0059  0.0091  152 VAL A C   
609 O O   . VAL A 87  ? 0.1693 0.1822 0.1808 0.0053  0.0061  0.0059  152 VAL A O   
610 C CB  . VAL A 87  ? 0.1877 0.1981 0.2076 0.0070  0.0057  0.0097  152 VAL A CB  
611 C CG1 . VAL A 87  ? 0.2471 0.2617 0.2691 0.0102  0.0086  0.0098  152 VAL A CG1 
612 C CG2 . VAL A 87  ? 0.2178 0.2257 0.2412 0.0062  0.0038  0.0122  152 VAL A CG2 
613 N N   . ILE A 88  ? 0.1635 0.1839 0.1807 0.0067  0.0069  0.0115  153 ILE A N   
614 C CA  . ILE A 88  ? 0.1755 0.1994 0.1897 0.0076  0.0085  0.0102  153 ILE A CA  
615 C C   . ILE A 88  ? 0.1538 0.1825 0.1700 0.0107  0.0115  0.0116  153 ILE A C   
616 O O   . ILE A 88  ? 0.1647 0.1977 0.1859 0.0110  0.0117  0.0160  153 ILE A O   
617 C CB  . ILE A 88  ? 0.1927 0.2189 0.2070 0.0057  0.0071  0.0124  153 ILE A CB  
618 C CG1 . ILE A 88  ? 0.1271 0.1486 0.1396 0.0032  0.0046  0.0112  153 ILE A CG1 
619 C CG2 . ILE A 88  ? 0.1197 0.1497 0.1307 0.0066  0.0086  0.0113  153 ILE A CG2 
620 C CD1 . ILE A 88  ? 0.1713 0.1941 0.1842 0.0018  0.0031  0.0132  153 ILE A CD1 
621 N N   . ASN A 89  ? 0.1702 0.1980 0.1827 0.0131  0.0137  0.0080  154 ASN A N   
622 C CA  . ASN A 89  ? 0.2131 0.2449 0.2263 0.0169  0.0172  0.0086  154 ASN A CA  
623 C C   . ASN A 89  ? 0.1976 0.2298 0.2179 0.0178  0.0175  0.0120  154 ASN A C   
624 O O   . ASN A 89  ? 0.2311 0.2581 0.2524 0.0171  0.0161  0.0105  154 ASN A O   
625 C CB  . ASN A 89  ? 0.2007 0.2393 0.2129 0.0179  0.0188  0.0111  154 ASN A CB  
626 C CG  . ASN A 89  ? 0.2018 0.2397 0.2063 0.0178  0.0188  0.0072  154 ASN A CG  
627 O OD1 . ASN A 89  ? 0.2053 0.2376 0.2054 0.0173  0.0176  0.0025  154 ASN A OD1 
628 N ND2 . ASN A 89  ? 0.1685 0.2124 0.1717 0.0184  0.0200  0.0096  154 ASN A ND2 
629 N N   . ASP A 90  ? 0.1881 0.2266 0.2140 0.0191  0.0190  0.0170  155 ASP A N   
630 C CA  . ASP A 90  ? 0.2187 0.2581 0.2521 0.0201  0.0191  0.0206  155 ASP A CA  
631 C C   . ASP A 90  ? 0.2620 0.3014 0.3011 0.0165  0.0151  0.0251  155 ASP A C   
632 O O   . ASP A 90  ? 0.2778 0.3190 0.3242 0.0168  0.0146  0.0292  155 ASP A O   
633 C CB  . ASP A 90  ? 0.2205 0.2671 0.2577 0.0243  0.0235  0.0238  155 ASP A CB  
634 C CG  . ASP A 90  ? 0.2139 0.2677 0.2519 0.0242  0.0245  0.0276  155 ASP A CG  
635 O OD1 . ASP A 90  ? 0.2428 0.2956 0.2776 0.0211  0.0220  0.0270  155 ASP A OD1 
636 O OD2 . ASP A 90  ? 0.3061 0.3665 0.3483 0.0271  0.0278  0.0317  155 ASP A OD2 
637 N N   . LEU A 91  ? 0.1715 0.2086 0.2075 0.0131  0.0120  0.0243  156 LEU A N   
638 C CA  . LEU A 91  ? 0.1540 0.1897 0.1939 0.0099  0.0079  0.0276  156 LEU A CA  
639 C C   . LEU A 91  ? 0.1729 0.2011 0.2086 0.0076  0.0050  0.0244  156 LEU A C   
640 O O   . LEU A 91  ? 0.1865 0.2114 0.2160 0.0074  0.0056  0.0200  156 LEU A O   
641 C CB  . LEU A 91  ? 0.2045 0.2430 0.2443 0.0081  0.0065  0.0297  156 LEU A CB  
642 C CG  . LEU A 91  ? 0.2007 0.2475 0.2456 0.0099  0.0089  0.0343  156 LEU A CG  
643 C CD1 . LEU A 91  ? 0.1541 0.2031 0.1986 0.0080  0.0074  0.0360  156 LEU A CD1 
644 C CD2 . LEU A 91  ? 0.1995 0.2495 0.2537 0.0101  0.0080  0.0399  156 LEU A CD2 
645 N N   . THR A 92  ? 0.1759 0.2016 0.2151 0.0061  0.0019  0.0268  157 THR A N   
646 C CA  . THR A 92  ? 0.1483 0.1672 0.1834 0.0040  -0.0009 0.0247  157 THR A CA  
647 C C   . THR A 92  ? 0.2001 0.2172 0.2349 0.0012  -0.0050 0.0265  157 THR A C   
648 O O   . THR A 92  ? 0.2271 0.2462 0.2675 0.0004  -0.0074 0.0308  157 THR A O   
649 C CB  . THR A 92  ? 0.2123 0.2290 0.2505 0.0044  -0.0016 0.0257  157 THR A CB  
650 O OG1 . THR A 92  ? 0.2465 0.2643 0.2854 0.0073  0.0021  0.0237  157 THR A OG1 
651 C CG2 . THR A 92  ? 0.2096 0.2199 0.2429 0.0024  -0.0041 0.0237  157 THR A CG2 
652 N N   . TYR A 93  ? 0.1631 0.1762 0.1915 -0.0001 -0.0059 0.0235  158 TYR A N   
653 C CA  . TYR A 93  ? 0.1958 0.2055 0.2224 -0.0023 -0.0098 0.0244  158 TYR A CA  
654 C C   . TYR A 93  ? 0.2442 0.2476 0.2661 -0.0034 -0.0120 0.0229  158 TYR A C   
655 O O   . TYR A 93  ? 0.1957 0.1970 0.2135 -0.0028 -0.0100 0.0201  158 TYR A O   
656 C CB  . TYR A 93  ? 0.2446 0.2544 0.2675 -0.0027 -0.0092 0.0224  158 TYR A CB  
657 C CG  . TYR A 93  ? 0.2178 0.2339 0.2443 -0.0017 -0.0069 0.0239  158 TYR A CG  
658 C CD1 . TYR A 93  ? 0.2138 0.2331 0.2390 0.0002  -0.0030 0.0219  158 TYR A CD1 
659 C CD2 . TYR A 93  ? 0.2443 0.2631 0.2756 -0.0026 -0.0089 0.0277  158 TYR A CD2 
660 C CE1 . TYR A 93  ? 0.1936 0.2189 0.2210 0.0013  -0.0009 0.0235  158 TYR A CE1 
661 C CE2 . TYR A 93  ? 0.2611 0.2864 0.2958 -0.0016 -0.0067 0.0298  158 TYR A CE2 
662 C CZ  . TYR A 93  ? 0.2637 0.2924 0.2960 0.0005  -0.0025 0.0277  158 TYR A CZ  
663 O OH  . TYR A 93  ? 0.3273 0.3626 0.3621 0.0017  -0.0003 0.0299  158 TYR A OH  
664 N N   . HIS A 94  ? 0.1954 0.1959 0.2177 -0.0048 -0.0160 0.0249  159 HIS A N   
665 C CA  A HIS A 94  ? 0.1949 0.1891 0.2115 -0.0059 -0.0188 0.0239  159 HIS A CA  
666 C CA  B HIS A 94  ? 0.1932 0.1872 0.2094 -0.0059 -0.0189 0.0237  159 HIS A CA  
667 C C   . HIS A 94  ? 0.2300 0.2203 0.2400 -0.0065 -0.0199 0.0214  159 HIS A C   
668 O O   . HIS A 94  ? 0.2801 0.2694 0.2911 -0.0075 -0.0229 0.0225  159 HIS A O   
669 C CB  A HIS A 94  ? 0.2573 0.2500 0.2773 -0.0072 -0.0233 0.0274  159 HIS A CB  
670 C CB  B HIS A 94  ? 0.2570 0.2496 0.2767 -0.0072 -0.0233 0.0272  159 HIS A CB  
671 C CG  A HIS A 94  ? 0.2880 0.2852 0.3155 -0.0062 -0.0216 0.0300  159 HIS A CG  
672 C CG  B HIS A 94  ? 0.2704 0.2566 0.2830 -0.0081 -0.0263 0.0262  159 HIS A CG  
673 N ND1 A HIS A 94  ? 0.3242 0.3213 0.3509 -0.0049 -0.0188 0.0287  159 HIS A ND1 
674 N ND1 B HIS A 94  ? 0.4158 0.3993 0.4288 -0.0098 -0.0310 0.0279  159 HIS A ND1 
675 C CD2 A HIS A 94  ? 0.2980 0.3002 0.3343 -0.0060 -0.0221 0.0340  159 HIS A CD2 
676 C CD2 B HIS A 94  ? 0.2914 0.2739 0.2962 -0.0076 -0.0247 0.0233  159 HIS A CD2 
677 C CE1 A HIS A 94  ? 0.3319 0.3330 0.3662 -0.0037 -0.0177 0.0314  159 HIS A CE1 
678 C CE1 B HIS A 94  ? 0.3973 0.3751 0.4021 -0.0101 -0.0327 0.0264  159 HIS A CE1 
679 N NE2 A HIS A 94  ? 0.3043 0.3090 0.3446 -0.0043 -0.0195 0.0349  159 HIS A NE2 
680 N NE2 B HIS A 94  ? 0.3598 0.3371 0.3596 -0.0087 -0.0287 0.0239  159 HIS A NE2 
681 N N   . VAL A 95  ? 0.2217 0.2100 0.2259 -0.0057 -0.0174 0.0184  160 VAL A N   
682 C CA  . VAL A 95  ? 0.2070 0.1921 0.2053 -0.0056 -0.0174 0.0161  160 VAL A CA  
683 C C   . VAL A 95  ? 0.2718 0.2505 0.2628 -0.0059 -0.0198 0.0152  160 VAL A C   
684 O O   . VAL A 95  ? 0.2209 0.1985 0.2097 -0.0057 -0.0190 0.0153  160 VAL A O   
685 C CB  . VAL A 95  ? 0.1927 0.1802 0.1897 -0.0046 -0.0130 0.0137  160 VAL A CB  
686 C CG1 . VAL A 95  ? 0.1737 0.1587 0.1660 -0.0042 -0.0128 0.0119  160 VAL A CG1 
687 C CG2 . VAL A 95  ? 0.1883 0.1819 0.1913 -0.0041 -0.0107 0.0144  160 VAL A CG2 
688 N N   . ARG A 96  ? 0.2470 0.2213 0.2340 -0.0062 -0.0228 0.0145  161 ARG A N   
689 C CA  . ARG A 96  ? 0.2306 0.1981 0.2089 -0.0060 -0.0252 0.0132  161 ARG A CA  
690 C C   . ARG A 96  ? 0.2405 0.2048 0.2122 -0.0045 -0.0235 0.0102  161 ARG A C   
691 O O   . ARG A 96  ? 0.3572 0.3181 0.3275 -0.0045 -0.0261 0.0093  161 ARG A O   
692 C CB  . ARG A 96  ? 0.3156 0.2792 0.2943 -0.0076 -0.0314 0.0148  161 ARG A CB  
693 C CG  . ARG A 96  ? 0.3121 0.2798 0.2992 -0.0090 -0.0330 0.0185  161 ARG A CG  
694 C CD  . ARG A 96  ? 0.4688 0.4323 0.4558 -0.0108 -0.0395 0.0204  161 ARG A CD  
695 N NE  . ARG A 96  ? 0.6363 0.6028 0.6317 -0.0123 -0.0413 0.0218  161 ARG A NE  
696 C CZ  . ARG A 96  ? 0.6736 0.6461 0.6790 -0.0135 -0.0412 0.0247  161 ARG A CZ  
697 N NH1 . ARG A 96  ? 0.6508 0.6264 0.6592 -0.0133 -0.0397 0.0263  161 ARG A NH1 
698 N NH2 . ARG A 96  ? 0.7867 0.7619 0.7993 -0.0149 -0.0425 0.0263  161 ARG A NH2 
699 N N   . PRO A 97  ? 0.2707 0.2361 0.2390 -0.0030 -0.0190 0.0089  162 PRO A N   
700 C CA  . PRO A 97  ? 0.2284 0.1914 0.1911 -0.0012 -0.0169 0.0065  162 PRO A CA  
701 C C   . PRO A 97  ? 0.2885 0.2439 0.2413 -0.0001 -0.0195 0.0050  162 PRO A C   
702 O O   . PRO A 97  ? 0.3234 0.2761 0.2726 -0.0008 -0.0221 0.0059  162 PRO A O   
703 C CB  . PRO A 97  ? 0.2761 0.2431 0.2392 -0.0002 -0.0118 0.0066  162 PRO A CB  
704 C CG  . PRO A 97  ? 0.2884 0.2583 0.2557 -0.0015 -0.0117 0.0085  162 PRO A CG  
705 C CD  . PRO A 97  ? 0.2390 0.2081 0.2095 -0.0030 -0.0160 0.0099  162 PRO A CD  
706 N N   . PRO A 98  ? 0.2898 0.2415 0.2375 0.0018  -0.0188 0.0026  163 PRO A N   
707 C CA  . PRO A 98  ? 0.2844 0.2281 0.2207 0.0035  -0.0207 0.0005  163 PRO A CA  
708 C C   . PRO A 98  ? 0.4134 0.3578 0.3433 0.0055  -0.0163 0.0005  163 PRO A C   
709 O O   . PRO A 98  ? 0.3874 0.3371 0.3206 0.0065  -0.0111 0.0012  163 PRO A O   
710 C CB  . PRO A 98  ? 0.3109 0.2511 0.2453 0.0053  -0.0207 -0.0021 163 PRO A CB  
711 C CG  . PRO A 98  ? 0.3719 0.3196 0.3148 0.0054  -0.0163 -0.0010 163 PRO A CG  
712 C CD  . PRO A 98  ? 0.2948 0.2488 0.2466 0.0025  -0.0168 0.0018  163 PRO A CD  
713 N N   . LYS A 99  ? 0.4566 0.3957 0.3773 0.0061  -0.0186 0.0002  164 LYS A N   
714 C CA  . LYS A 99  ? 0.5163 0.4562 0.4305 0.0080  -0.0146 0.0010  164 LYS A CA  
715 C C   . LYS A 99  ? 0.4829 0.4214 0.3909 0.0118  -0.0100 -0.0011 164 LYS A C   
716 O O   . LYS A 99  ? 0.5987 0.5313 0.5014 0.0135  -0.0116 -0.0041 164 LYS A O   
717 C CB  . LYS A 99  ? 0.5610 0.4952 0.4659 0.0077  -0.0186 0.0013  164 LYS A CB  
718 N N   . ARG A 100 ? 0.4502 0.3941 0.3597 0.0131  -0.0042 0.0008  165 ARG A N   
719 C CA  . ARG A 100 ? 0.5435 0.4880 0.4493 0.0168  0.0012  0.0000  165 ARG A CA  
720 C C   . ARG A 100 ? 0.7628 0.7067 0.6591 0.0196  0.0048  0.0012  165 ARG A C   
721 O O   . ARG A 100 ? 0.7164 0.6664 0.6170 0.0192  0.0086  0.0047  165 ARG A O   
722 C CB  . ARG A 100 ? 0.6039 0.5565 0.5213 0.0160  0.0052  0.0018  165 ARG A CB  
723 C CG  . ARG A 100 ? 0.5047 0.4574 0.4287 0.0149  0.0032  0.0001  165 ARG A CG  
724 C CD  . ARG A 100 ? 0.4244 0.3757 0.3456 0.0185  0.0065  -0.0016 165 ARG A CD  
725 N NE  . ARG A 100 ? 0.3256 0.2735 0.2489 0.0182  0.0032  -0.0040 165 ARG A NE  
726 C CZ  . ARG A 100 ? 0.3349 0.2820 0.2586 0.0209  0.0054  -0.0053 165 ARG A CZ  
727 N NH1 . ARG A 100 ? 0.3216 0.2727 0.2459 0.0236  0.0112  -0.0041 165 ARG A NH1 
728 N NH2 . ARG A 100 ? 0.3815 0.3237 0.3055 0.0208  0.0017  -0.0076 165 ARG A NH2 
729 O O   . HOH B .   ? 0.2634 0.2253 0.2098 0.0057  -0.0041 0.0037  201 HOH A O   
730 O O   . HOH B .   ? 0.5500 0.5188 0.5156 -0.0040 -0.0117 0.0226  202 HOH A O   
731 O O   . HOH B .   ? 0.4197 0.5057 0.4387 0.0109  0.0127  0.0449  203 HOH A O   
732 O O   . HOH B .   ? 0.5044 0.4656 0.4857 -0.0113 -0.0405 0.0221  204 HOH A O   
733 O O   . HOH B .   ? 0.2236 0.2079 0.2307 -0.0070 0.0022  0.0186  205 HOH A O   
734 O O   . HOH B .   ? 0.2414 0.2703 0.2685 -0.0026 0.0106  0.0184  206 HOH A O   
735 O O   . HOH B .   ? 0.5514 0.5823 0.5105 0.0148  0.0096  -0.0147 207 HOH A O   
736 O O   . HOH B .   ? 0.3773 0.4279 0.3709 0.0309  0.0308  0.0062  208 HOH A O   
737 O O   . HOH B .   ? 0.3993 0.4401 0.3667 0.0243  0.0214  -0.0073 209 HOH A O   
738 O O   . HOH B .   ? 0.4220 0.4376 0.4039 0.0070  0.0055  -0.0133 210 HOH A O   
739 O O   . HOH B .   ? 0.4170 0.3989 0.3789 0.0160  0.0193  0.0067  211 HOH A O   
740 O O   . HOH B .   ? 0.2752 0.3165 0.3029 0.0045  0.0053  0.0264  212 HOH A O   
741 O O   . HOH B .   ? 0.4791 0.5164 0.4592 -0.0035 -0.0049 -0.0028 213 HOH A O   
742 O O   . HOH B .   ? 0.4639 0.4034 0.3847 0.0138  -0.0082 -0.0054 214 HOH A O   
743 O O   . HOH B .   ? 0.5419 0.4865 0.4878 -0.0037 -0.0329 0.0077  215 HOH A O   
744 O O   . HOH B .   ? 0.2858 0.3081 0.3107 -0.0050 0.0131  0.0194  216 HOH A O   
745 O O   . HOH B .   ? 0.4199 0.4109 0.4462 -0.0143 -0.0044 0.0045  217 HOH A O   
746 O O   . HOH B .   ? 0.2406 0.2880 0.2552 -0.0046 -0.0026 0.0220  218 HOH A O   
747 O O   . HOH B .   ? 0.7314 0.6873 0.6269 0.0233  0.0168  0.0089  219 HOH A O   
748 O O   . HOH B .   ? 0.1526 0.1951 0.1762 0.0100  0.0115  0.0219  220 HOH A O   
749 O O   . HOH B .   ? 0.4229 0.4562 0.4689 -0.0086 -0.0139 0.0413  221 HOH A O   
750 O O   . HOH B .   ? 0.3217 0.2963 0.2711 0.0085  0.0106  0.0103  222 HOH A O   
751 O O   . HOH B .   ? 0.2495 0.2602 0.2602 0.0011  0.0005  0.0126  223 HOH A O   
752 O O   . HOH B .   ? 0.4875 0.5272 0.5349 -0.0013 -0.0058 0.0398  224 HOH A O   
753 O O   . HOH B .   ? 0.3597 0.3655 0.3635 -0.0018 0.0169  0.0199  225 HOH A O   
754 O O   . HOH B .   ? 0.3147 0.3432 0.3609 0.0134  0.0089  0.0264  226 HOH A O   
755 O O   . HOH B .   ? 0.2721 0.2582 0.2834 0.0007  -0.0154 0.0138  227 HOH A O   
756 O O   . HOH B .   ? 0.3515 0.3378 0.3423 0.0133  0.0082  0.0055  228 HOH A O   
757 O O   . HOH B .   ? 0.2892 0.2669 0.2466 0.0088  0.0110  0.0076  229 HOH A O   
758 O O   . HOH B .   ? 0.2510 0.1847 0.1876 0.0197  -0.0079 -0.0109 230 HOH A O   
759 O O   . HOH B .   ? 0.1994 0.2710 0.2294 0.0151  0.0186  0.0388  231 HOH A O   
760 O O   . HOH B .   ? 0.4288 0.4410 0.4528 -0.0106 0.0065  0.0151  232 HOH A O   
761 O O   . HOH B .   ? 0.3396 0.2865 0.2996 -0.0002 -0.0281 0.0018  233 HOH A O   
762 O O   . HOH B .   ? 0.2256 0.2586 0.2291 -0.0051 -0.0006 0.0078  234 HOH A O   
763 O O   . HOH B .   ? 0.2433 0.2204 0.2384 -0.0071 -0.0253 0.0157  235 HOH A O   
764 O O   . HOH B .   ? 0.7017 0.6667 0.6183 0.0189  0.0182  0.0113  236 HOH A O   
765 O O   . HOH B .   ? 0.3563 0.3410 0.3690 -0.0066 -0.0259 0.0188  237 HOH A O   
766 O O   . HOH B .   ? 0.4194 0.4665 0.4498 -0.0014 -0.0011 0.0334  238 HOH A O   
767 O O   . HOH B .   ? 0.2346 0.2121 0.2142 -0.0035 -0.0062 0.0148  239 HOH A O   
768 O O   . HOH B .   ? 0.3316 0.3940 0.3705 0.0040  0.0061  0.0416  240 HOH A O   
769 O O   . HOH B .   ? 0.4517 0.5014 0.4657 -0.0022 0.0002  0.0242  241 HOH A O   
770 O O   . HOH B .   ? 0.2553 0.2510 0.2570 0.0073  0.0032  0.0088  242 HOH A O   
771 O O   . HOH B .   ? 0.2223 0.2052 0.2178 -0.0018 -0.0145 0.0098  243 HOH A O   
772 O O   . HOH B .   ? 0.2233 0.2393 0.2329 -0.0028 0.0075  0.0102  244 HOH A O   
773 O O   . HOH B .   ? 0.2766 0.2540 0.2513 -0.0027 -0.0016 0.0175  245 HOH A O   
774 O O   . HOH B .   ? 0.2586 0.2905 0.2967 -0.0062 -0.0129 0.0355  246 HOH A O   
775 O O   . HOH B .   ? 0.3996 0.4214 0.4199 -0.0074 0.0060  0.0127  247 HOH A O   
776 O O   . HOH B .   ? 0.5187 0.4865 0.5043 -0.0092 -0.0322 0.0255  248 HOH A O   
777 O O   . HOH B .   ? 0.3414 0.2873 0.2810 0.0244  0.0053  -0.0082 249 HOH A O   
778 O O   . HOH B .   ? 0.3810 0.3797 0.4012 -0.0125 -0.0011 0.0050  250 HOH A O   
779 O O   . HOH B .   ? 0.3016 0.3007 0.3212 -0.0068 -0.0196 0.0244  251 HOH A O   
780 O O   . HOH B .   ? 0.5147 0.5364 0.5288 -0.0093 0.0004  0.0068  252 HOH A O   
781 O O   . HOH B .   ? 0.6117 0.6246 0.6036 -0.0097 -0.0108 -0.0116 253 HOH A O   
782 O O   . HOH B .   ? 0.3324 0.3070 0.3462 -0.0060 -0.0154 0.0346  254 HOH A O   
783 O O   . HOH B .   ? 0.2955 0.3126 0.3027 -0.0028 0.0034  0.0091  255 HOH A O   
784 O O   . HOH B .   ? 0.4671 0.4086 0.4291 0.0148  -0.0134 -0.0062 256 HOH A O   
785 O O   . HOH B .   ? 0.3774 0.3810 0.3959 -0.0085 0.0121  0.0246  257 HOH A O   
786 O O   . HOH B .   ? 0.3681 0.4021 0.3413 0.0031  0.0013  -0.0071 258 HOH A O   
787 O O   . HOH B .   ? 0.3494 0.3406 0.3550 0.0060  -0.0035 0.0100  259 HOH A O   
788 O O   . HOH B .   ? 0.4838 0.4780 0.4857 0.0019  0.0023  -0.0109 260 HOH A O   
789 O O   . HOH B .   ? 0.2847 0.2797 0.3027 -0.0055 -0.0204 0.0204  261 HOH A O   
790 O O   . HOH B .   ? 0.2227 0.2153 0.2324 -0.0024 -0.0149 0.0150  262 HOH A O   
791 O O   . HOH B .   ? 0.4887 0.4930 0.5167 -0.0125 0.0062  0.0197  263 HOH A O   
792 O O   . HOH B .   ? 0.5011 0.5098 0.4804 0.0105  0.0066  -0.0185 264 HOH A O   
793 O O   . HOH B .   ? 0.3526 0.3506 0.3568 -0.0061 -0.0017 -0.0074 265 HOH A O   
794 O O   . HOH B .   ? 0.4840 0.4940 0.5239 0.0086  0.0023  0.0213  266 HOH A O   
795 O O   . HOH B .   ? 0.4156 0.3713 0.3656 -0.0024 -0.0217 0.0102  267 HOH A O   
796 O O   . HOH B .   ? 0.3768 0.4353 0.4241 0.0338  0.0329  0.0314  268 HOH A O   
797 O O   . HOH B .   ? 0.3249 0.2502 0.2421 0.0205  -0.0098 -0.0131 269 HOH A O   
798 O O   . HOH B .   ? 0.2928 0.2605 0.2759 -0.0051 -0.0255 0.0105  270 HOH A O   
799 O O   . HOH B .   ? 0.3672 0.3419 0.3639 -0.0062 -0.0172 0.0279  271 HOH A O   
800 O O   . HOH B .   ? 0.2162 0.1940 0.2119 0.0003  -0.0155 0.0086  272 HOH A O   
801 O O   . HOH B .   ? 0.2218 0.2123 0.2316 -0.0019 0.0015  0.0013  273 HOH A O   
802 O O   . HOH B .   ? 0.3071 0.3320 0.2864 0.0071  0.0062  -0.0095 274 HOH A O   
803 O O   . HOH B .   ? 0.2924 0.2918 0.3011 -0.0062 0.0135  0.0263  275 HOH A O   
804 O O   . HOH B .   ? 0.4526 0.3767 0.3659 0.0039  -0.0325 -0.0027 276 HOH A O   
805 O O   . HOH B .   ? 0.5260 0.5178 0.4861 0.0138  0.0281  0.0208  277 HOH A O   
806 O O   . HOH B .   ? 0.2909 0.3264 0.3485 0.0073  0.0010  0.0384  278 HOH A O   
807 O O   . HOH B .   ? 0.4630 0.4063 0.4160 -0.0033 -0.0344 0.0049  279 HOH A O   
808 O O   . HOH B .   ? 0.4785 0.5022 0.4980 0.0064  0.0270  0.0258  280 HOH A O   
809 O O   . HOH B .   ? 0.4915 0.5117 0.5267 -0.0096 0.0136  0.0276  281 HOH A O   
810 O O   . HOH B .   ? 0.4475 0.4004 0.4287 0.0079  -0.0185 0.0005  282 HOH A O   
811 O O   . HOH B .   ? 0.4425 0.4986 0.4229 0.0048  0.0057  0.0094  283 HOH A O   
812 O O   . HOH B .   ? 0.6984 0.6383 0.5772 0.0233  0.0061  0.0018  284 HOH A O   
813 O O   . HOH B .   ? 0.3770 0.4286 0.3776 -0.0038 -0.0015 0.0158  285 HOH A O   
814 O O   . HOH B .   ? 0.4784 0.5290 0.5011 -0.0028 -0.0016 0.0306  286 HOH A O   
815 O O   . HOH B .   ? 0.4249 0.4070 0.4704 0.0039  -0.0064 0.0253  287 HOH A O   
816 O O   . HOH B .   ? 0.2980 0.2872 0.3076 -0.0028 0.0007  -0.0040 288 HOH A O   
817 O O   . HOH B .   ? 0.4484 0.4313 0.4578 0.0117  0.0060  -0.0150 289 HOH A O   
818 O O   . HOH B .   ? 0.4096 0.4417 0.4425 0.0049  0.0253  0.0286  290 HOH A O   
819 O O   . HOH B .   ? 0.3174 0.3252 0.3537 -0.0066 -0.0208 0.0332  291 HOH A O   
820 O O   . HOH B .   ? 0.3707 0.3765 0.3633 0.0106  0.0252  0.0167  292 HOH A O   
821 O O   . HOH B .   ? 0.3384 0.4212 0.3705 0.0096  0.0105  0.0509  293 HOH A O   
822 O O   . HOH B .   ? 0.5010 0.4196 0.4028 0.0107  -0.0257 -0.0086 294 HOH A O   
823 O O   . HOH B .   ? 0.5886 0.5841 0.5773 0.0134  0.0077  -0.0210 295 HOH A O   
824 O O   . HOH B .   ? 0.4349 0.4320 0.4322 0.0090  0.0064  -0.0144 296 HOH A O   
825 O O   . HOH B .   ? 0.4813 0.4514 0.4211 0.0218  0.0210  0.0043  297 HOH A O   
826 O O   . HOH B .   ? 0.2955 0.2276 0.2194 0.0138  -0.0140 -0.0087 298 HOH A O   
827 O O   . HOH B .   ? 0.5131 0.5217 0.5256 -0.0043 0.0176  0.0254  299 HOH A O   
828 O O   . HOH B .   ? 0.4560 0.4753 0.4281 0.0048  0.0012  -0.0158 300 HOH A O   
829 O O   . HOH B .   ? 0.5215 0.5262 0.5559 -0.0082 -0.0242 0.0303  301 HOH A O   
830 O O   . HOH B .   ? 0.4472 0.3854 0.3840 0.0330  0.0096  -0.0117 302 HOH A O   
831 O O   . HOH B .   ? 0.5485 0.5443 0.5609 -0.0109 -0.0052 -0.0051 303 HOH A O   
832 O O   . HOH B .   ? 0.2883 0.2685 0.2793 -0.0043 -0.0054 0.0169  304 HOH A O   
833 O O   . HOH B .   ? 0.2802 0.2455 0.2769 -0.0008 -0.0253 0.0090  305 HOH A O   
834 O O   . HOH B .   ? 0.5247 0.5262 0.5648 -0.0117 -0.0295 0.0325  306 HOH A O   
835 O O   . HOH B .   ? 0.5210 0.5439 0.5645 -0.0085 -0.0182 0.0371  307 HOH A O   
836 O O   . HOH B .   ? 0.4815 0.5355 0.4499 0.0309  0.0291  0.0003  308 HOH A O   
837 O O   . HOH B .   ? 0.3985 0.3745 0.4284 -0.0042 -0.0155 0.0362  309 HOH A O   
838 O O   . HOH B .   ? 0.4044 0.3817 0.3545 0.0155  0.0187  0.0079  310 HOH A O   
839 O O   . HOH B .   ? 0.2922 0.2748 0.2826 -0.0042 -0.0002 0.0158  311 HOH A O   
840 O O   . HOH B .   ? 0.4748 0.4237 0.4663 0.0067  -0.0250 0.0029  312 HOH A O   
841 O O   . HOH B .   ? 0.4980 0.4448 0.4812 0.0039  -0.0278 0.0020  313 HOH A O   
842 O O   . HOH B .   ? 0.4203 0.4349 0.4250 0.0117  0.0287  0.0209  314 HOH A O   
843 O O   . HOH B .   ? 0.5109 0.5325 0.5612 -0.0065 -0.0176 0.0397  315 HOH A O   
844 O O   . HOH B .   ? 0.4121 0.4073 0.3859 0.0183  0.0290  0.0137  316 HOH A O   
845 O O   . HOH B .   ? 0.3685 0.3611 0.3749 -0.0042 -0.0006 -0.0073 317 HOH A O   
846 O O   . HOH B .   ? 0.5423 0.5775 0.5781 0.0116  0.0320  0.0318  318 HOH A O   
847 O O   . HOH B .   ? 0.4525 0.4380 0.4630 -0.0055 -0.0033 -0.0093 319 HOH A O   
848 O O   . HOH B .   ? 0.4875 0.5020 0.4955 0.0134  0.0267  0.0187  320 HOH A O   
849 O O   . HOH B .   ? 0.4512 0.4377 0.4070 0.0168  0.0265  0.0141  321 HOH A O   
850 O O   . HOH B .   ? 0.5457 0.5386 0.5075 0.0206  0.0332  0.0169  322 HOH A O   
851 O O   . HOH B .   ? 0.3519 0.2691 0.2650 0.0107  -0.0275 -0.0107 323 HOH A O   
852 O O   . HOH B .   ? 0.5820 0.5595 0.5060 0.0222  0.0292  0.0185  324 HOH A O   
853 O O   . HOH B .   ? 0.5944 0.5743 0.5306 0.0134  0.0224  0.0232  325 HOH A O   
854 O O   . HOH B .   ? 0.5492 0.5261 0.5840 -0.0050 -0.0186 0.0415  326 HOH A O   
# 
