data_9CTE
# 
_entry.id   9CTE 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.403 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
_database_2.pdbx_database_accession 
_database_2.pdbx_DOI 
PDB   9CTE         pdb_00009cte 10.2210/pdb9cte/pdb 
WWPDB D_1000286290 ?            ?                   
# 
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 2025-05-07 ? 
2 'Structure model' 1 1 2025-05-21 ? 
# 
_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' 
# 
_pdbx_audit_revision_category.ordinal             1 
_pdbx_audit_revision_category.revision_ordinal    2 
_pdbx_audit_revision_category.data_content_type   'Structure model' 
_pdbx_audit_revision_category.category            citation 
# 
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.page_first'              
2 2 'Structure model' '_citation.page_last'               
3 2 'Structure model' '_citation.pdbx_database_id_PubMed' 
4 2 'Structure model' '_citation.title'                   
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9CTE 
_pdbx_database_status.recvd_initial_deposition_date   2024-07-25 
_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                 2 
_pdbx_contact_author.email              bill.degrado@ucsf.edu 
_pdbx_contact_author.name_first         William 
_pdbx_contact_author.name_last          DeGrado 
_pdbx_contact_author.name_mi            ? 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0003-4745-263X 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Hou, K.'       1 0000-0002-4816-7067 
'DeGrado, W.F.' 2 ?                   
# 
_citation.abstract                  ? 
_citation.abstract_id_CAS           ? 
_citation.book_id_ISBN              ? 
_citation.book_publisher            ? 
_citation.book_publisher_city       ? 
_citation.book_title                ? 
_citation.coordinate_linkage        ? 
_citation.country                   US 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            Science 
_citation.journal_id_ASTM           SCIEAS 
_citation.journal_id_CSD            0038 
_citation.journal_id_ISSN           1095-9203 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            388 
_citation.language                  ? 
_citation.page_first                665 
_citation.page_last                 670 
_citation.title                     'De novo design of porphyrin-containing proteins as efficient and stereoselective catalysts.' 
_citation.year                      2025 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1126/science.adt7268 
_citation.pdbx_database_id_PubMed   40339022 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Hou, K.'         1  ? 
primary 'Huang, W.'       2  ? 
primary 'Qi, M.'          3  ? 
primary 'Tugwell, T.H.'   4  ? 
primary 'Alturaifi, T.M.' 5  ? 
primary 'Chen, Y.'        6  ? 
primary 'Zhang, X.'       7  ? 
primary 'Lu, L.'          8  ? 
primary 'Mann, S.I.'      9  ? 
primary 'Liu, P.'         10 ? 
primary 'Yang, Y.'        11 ? 
primary 'DeGrado, W.F.'   12 ? 
# 
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 'De novo protein'                      15193.622 1  ? ? ? ? 
2 non-polymer syn '5,15-Diphenylporphyrin containing FE' 516.373   1  ? ? ? ? 
3 non-polymer syn 'CHLORIDE ION'                         35.453    3  ? ? ? ? 
4 water       nat water                                  18.015    17 ? ? ? ? 
# 
_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       
;MGSSHHHHHHGSGENLYFQSGGTTNDEEIARKLKQTADEAIQLFQRLREIFDKGDDDSFEQVLEELEEALQKHRQLANNA
RKNGAPTTDLANLGNRFVQLFQRFREAWDKGDKDSLEQILEELEQVAQKVIS
;
_entity_poly.pdbx_seq_one_letter_code_can   
;MGSSHHHHHHGSGENLYFQSGGTTNDEEIARKLKQTADEAIQLFQRLREIFDKGDDDSFEQVLEELEEALQKHRQLANNA
RKNGAPTTDLANLGNRFVQLFQRFREAWDKGDKDSLEQILEELEQVAQKVIS
;
_entity_poly.pdbx_strand_id                 A 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 '5,15-Diphenylporphyrin containing FE' WUP 
3 'CHLORIDE ION'                         CL  
4 water                                  HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1   MET n 
1 2   GLY n 
1 3   SER n 
1 4   SER n 
1 5   HIS n 
1 6   HIS n 
1 7   HIS n 
1 8   HIS n 
1 9   HIS n 
1 10  HIS n 
1 11  GLY n 
1 12  SER n 
1 13  GLY n 
1 14  GLU n 
1 15  ASN n 
1 16  LEU n 
1 17  TYR n 
1 18  PHE n 
1 19  GLN n 
1 20  SER n 
1 21  GLY n 
1 22  GLY n 
1 23  THR n 
1 24  THR n 
1 25  ASN n 
1 26  ASP n 
1 27  GLU n 
1 28  GLU n 
1 29  ILE n 
1 30  ALA n 
1 31  ARG n 
1 32  LYS n 
1 33  LEU n 
1 34  LYS n 
1 35  GLN n 
1 36  THR n 
1 37  ALA n 
1 38  ASP n 
1 39  GLU n 
1 40  ALA n 
1 41  ILE n 
1 42  GLN n 
1 43  LEU n 
1 44  PHE n 
1 45  GLN n 
1 46  ARG n 
1 47  LEU n 
1 48  ARG n 
1 49  GLU n 
1 50  ILE n 
1 51  PHE n 
1 52  ASP n 
1 53  LYS n 
1 54  GLY n 
1 55  ASP n 
1 56  ASP n 
1 57  ASP n 
1 58  SER n 
1 59  PHE n 
1 60  GLU n 
1 61  GLN n 
1 62  VAL n 
1 63  LEU n 
1 64  GLU n 
1 65  GLU n 
1 66  LEU n 
1 67  GLU n 
1 68  GLU n 
1 69  ALA n 
1 70  LEU n 
1 71  GLN n 
1 72  LYS n 
1 73  HIS n 
1 74  ARG n 
1 75  GLN n 
1 76  LEU n 
1 77  ALA n 
1 78  ASN n 
1 79  ASN n 
1 80  ALA n 
1 81  ARG n 
1 82  LYS n 
1 83  ASN n 
1 84  GLY n 
1 85  ALA n 
1 86  PRO n 
1 87  THR n 
1 88  THR n 
1 89  ASP n 
1 90  LEU n 
1 91  ALA n 
1 92  ASN n 
1 93  LEU n 
1 94  GLY n 
1 95  ASN n 
1 96  ARG n 
1 97  PHE n 
1 98  VAL n 
1 99  GLN n 
1 100 LEU n 
1 101 PHE n 
1 102 GLN n 
1 103 ARG n 
1 104 PHE n 
1 105 ARG n 
1 106 GLU n 
1 107 ALA n 
1 108 TRP n 
1 109 ASP n 
1 110 LYS n 
1 111 GLY n 
1 112 ASP n 
1 113 LYS n 
1 114 ASP n 
1 115 SER n 
1 116 LEU n 
1 117 GLU n 
1 118 GLN n 
1 119 ILE n 
1 120 LEU n 
1 121 GLU n 
1 122 GLU n 
1 123 LEU n 
1 124 GLU n 
1 125 GLN n 
1 126 VAL n 
1 127 ALA n 
1 128 GLN n 
1 129 LYS n 
1 130 VAL n 
1 131 ILE n 
1 132 SER 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                   132 
_entity_src_gen.gene_src_common_name               ? 
_entity_src_gen.gene_src_genus                     ? 
_entity_src_gen.pdbx_gene_src_gene                 ? 
_entity_src_gen.gene_src_species                   ? 
_entity_src_gen.gene_src_strain                    ? 
_entity_src_gen.gene_src_tissue                    ? 
_entity_src_gen.gene_src_tissue_fraction           ? 
_entity_src_gen.gene_src_details                   ? 
_entity_src_gen.pdbx_gene_src_fragment             ? 
_entity_src_gen.pdbx_gene_src_scientific_name      'synthetic construct' 
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id     32630 
_entity_src_gen.pdbx_gene_src_variant              ? 
_entity_src_gen.pdbx_gene_src_cell_line            ? 
_entity_src_gen.pdbx_gene_src_atcc                 ? 
_entity_src_gen.pdbx_gene_src_organ                ? 
_entity_src_gen.pdbx_gene_src_organelle            ? 
_entity_src_gen.pdbx_gene_src_cell                 ? 
_entity_src_gen.pdbx_gene_src_cellular_location    ? 
_entity_src_gen.host_org_common_name               ? 
_entity_src_gen.pdbx_host_org_scientific_name      'Escherichia coli' 
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id     562 
_entity_src_gen.host_org_genus                     ? 
_entity_src_gen.pdbx_host_org_gene                 ? 
_entity_src_gen.pdbx_host_org_organ                ? 
_entity_src_gen.host_org_species                   ? 
_entity_src_gen.pdbx_host_org_tissue               ? 
_entity_src_gen.pdbx_host_org_tissue_fraction      ? 
_entity_src_gen.pdbx_host_org_strain               ? 
_entity_src_gen.pdbx_host_org_variant              ? 
_entity_src_gen.pdbx_host_org_cell_line            ? 
_entity_src_gen.pdbx_host_org_atcc                 ? 
_entity_src_gen.pdbx_host_org_culture_collection   ? 
_entity_src_gen.pdbx_host_org_cell                 ? 
_entity_src_gen.pdbx_host_org_organelle            ? 
_entity_src_gen.pdbx_host_org_cellular_location    ? 
_entity_src_gen.pdbx_host_org_vector_type          ? 
_entity_src_gen.pdbx_host_org_vector               ? 
_entity_src_gen.host_org_details                   ? 
_entity_src_gen.expression_system_id               ? 
_entity_src_gen.plasmid_name                       ? 
_entity_src_gen.plasmid_details                    ? 
_entity_src_gen.pdbx_description                   ? 
# 
loop_
_chem_comp.id 
_chem_comp.type 
_chem_comp.mon_nstd_flag 
_chem_comp.name 
_chem_comp.pdbx_synonyms 
_chem_comp.formula 
_chem_comp.formula_weight 
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 
CL  non-polymer         . 'CHLORIDE ION'                         ? 'Cl -1'          35.453  
GLN 'L-peptide linking' y GLUTAMINE                              ? 'C5 H10 N2 O3'   146.144 
GLU 'L-peptide linking' y 'GLUTAMIC ACID'                        ? 'C5 H9 N O4'     147.129 
GLY 'peptide linking'   y GLYCINE                                ? 'C2 H5 N O2'     75.067  
HIS 'L-peptide linking' y HISTIDINE                              ? 'C6 H10 N3 O2 1' 156.162 
HOH non-polymer         . WATER                                  ? 'H2 O'           18.015  
ILE 'L-peptide linking' y ISOLEUCINE                             ? 'C6 H13 N O2'    131.173 
LEU 'L-peptide linking' y LEUCINE                                ? 'C6 H13 N O2'    131.173 
LYS 'L-peptide linking' y LYSINE                                 ? 'C6 H15 N2 O2 1' 147.195 
MET 'L-peptide linking' y METHIONINE                             ? 'C5 H11 N O2 S'  149.211 
PHE 'L-peptide linking' y PHENYLALANINE                          ? 'C9 H11 N O2'    165.189 
PRO 'L-peptide linking' y PROLINE                                ? 'C5 H9 N O2'     115.130 
SER 'L-peptide linking' y SERINE                                 ? 'C3 H7 N O3'     105.093 
THR 'L-peptide linking' y THREONINE                              ? 'C4 H9 N O3'     119.119 
TRP 'L-peptide linking' y TRYPTOPHAN                             ? 'C11 H12 N2 O2'  204.225 
TYR 'L-peptide linking' y TYROSINE                               ? 'C9 H11 N O3'    181.189 
VAL 'L-peptide linking' y VALINE                                 ? 'C5 H11 N O2'    117.146 
WUP non-polymer         . '5,15-Diphenylporphyrin containing FE' ? 'C32 H20 Fe N4'  516.373 
# 
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   MET 1   -21 ?   ?   ?   A . n 
A 1 2   GLY 2   -20 ?   ?   ?   A . n 
A 1 3   SER 3   -19 ?   ?   ?   A . n 
A 1 4   SER 4   -18 ?   ?   ?   A . n 
A 1 5   HIS 5   -17 ?   ?   ?   A . n 
A 1 6   HIS 6   -16 ?   ?   ?   A . n 
A 1 7   HIS 7   -15 ?   ?   ?   A . n 
A 1 8   HIS 8   -14 ?   ?   ?   A . n 
A 1 9   HIS 9   -13 ?   ?   ?   A . n 
A 1 10  HIS 10  -12 ?   ?   ?   A . n 
A 1 11  GLY 11  -11 ?   ?   ?   A . n 
A 1 12  SER 12  -10 ?   ?   ?   A . n 
A 1 13  GLY 13  -9  ?   ?   ?   A . n 
A 1 14  GLU 14  -8  ?   ?   ?   A . n 
A 1 15  ASN 15  -7  ?   ?   ?   A . n 
A 1 16  LEU 16  -6  ?   ?   ?   A . n 
A 1 17  TYR 17  -5  ?   ?   ?   A . n 
A 1 18  PHE 18  -4  ?   ?   ?   A . n 
A 1 19  GLN 19  -3  ?   ?   ?   A . n 
A 1 20  SER 20  -2  ?   ?   ?   A . n 
A 1 21  GLY 21  -1  ?   ?   ?   A . n 
A 1 22  GLY 22  0   ?   ?   ?   A . n 
A 1 23  THR 23  1   1   THR THR A . n 
A 1 24  THR 24  2   2   THR THR A . n 
A 1 25  ASN 25  3   3   ASN ASN A . n 
A 1 26  ASP 26  4   4   ASP ASP A . n 
A 1 27  GLU 27  5   5   GLU GLU A . n 
A 1 28  GLU 28  6   6   GLU GLU A . n 
A 1 29  ILE 29  7   7   ILE ILE A . n 
A 1 30  ALA 30  8   8   ALA ALA A . n 
A 1 31  ARG 31  9   9   ARG ARG A . n 
A 1 32  LYS 32  10  10  LYS LYS A . n 
A 1 33  LEU 33  11  11  LEU LEU A . n 
A 1 34  LYS 34  12  12  LYS LYS A . n 
A 1 35  GLN 35  13  13  GLN GLN A . n 
A 1 36  THR 36  14  14  THR THR A . n 
A 1 37  ALA 37  15  15  ALA ALA A . n 
A 1 38  ASP 38  16  16  ASP ASP A . n 
A 1 39  GLU 39  17  17  GLU GLU A . n 
A 1 40  ALA 40  18  18  ALA ALA A . n 
A 1 41  ILE 41  19  19  ILE ILE A . n 
A 1 42  GLN 42  20  20  GLN GLN A . n 
A 1 43  LEU 43  21  21  LEU LEU A . n 
A 1 44  PHE 44  22  22  PHE PHE A . n 
A 1 45  GLN 45  23  23  GLN GLN A . n 
A 1 46  ARG 46  24  24  ARG ARG A . n 
A 1 47  LEU 47  25  25  LEU LEU A . n 
A 1 48  ARG 48  26  26  ARG ARG A . n 
A 1 49  GLU 49  27  27  GLU GLU A . n 
A 1 50  ILE 50  28  28  ILE ILE A . n 
A 1 51  PHE 51  29  29  PHE PHE A . n 
A 1 52  ASP 52  30  30  ASP ASP A . n 
A 1 53  LYS 53  31  31  LYS LYS A . n 
A 1 54  GLY 54  32  32  GLY GLY A . n 
A 1 55  ASP 55  33  33  ASP ASP A . n 
A 1 56  ASP 56  34  34  ASP ASP A . n 
A 1 57  ASP 57  35  35  ASP ASP A . n 
A 1 58  SER 58  36  36  SER SER A . n 
A 1 59  PHE 59  37  37  PHE PHE A . n 
A 1 60  GLU 60  38  38  GLU GLU A . n 
A 1 61  GLN 61  39  39  GLN GLN A . n 
A 1 62  VAL 62  40  40  VAL VAL A . n 
A 1 63  LEU 63  41  41  LEU LEU A . n 
A 1 64  GLU 64  42  42  GLU GLU A . n 
A 1 65  GLU 65  43  43  GLU GLU A . n 
A 1 66  LEU 66  44  44  LEU LEU A . n 
A 1 67  GLU 67  45  45  GLU GLU A . n 
A 1 68  GLU 68  46  46  GLU GLU A . n 
A 1 69  ALA 69  47  47  ALA ALA A . n 
A 1 70  LEU 70  48  48  LEU LEU A . n 
A 1 71  GLN 71  49  49  GLN GLN A . n 
A 1 72  LYS 72  50  50  LYS LYS A . n 
A 1 73  HIS 73  51  51  HIS HIS A . n 
A 1 74  ARG 74  52  52  ARG ARG A . n 
A 1 75  GLN 75  53  53  GLN GLN A . n 
A 1 76  LEU 76  54  54  LEU LEU A . n 
A 1 77  ALA 77  55  55  ALA ALA A . n 
A 1 78  ASN 78  56  56  ASN ASN A . n 
A 1 79  ASN 79  57  57  ASN ASN A . n 
A 1 80  ALA 80  58  58  ALA ALA A . n 
A 1 81  ARG 81  59  59  ARG ARG A . n 
A 1 82  LYS 82  60  60  LYS LYS A . n 
A 1 83  ASN 83  61  61  ASN ASN A . n 
A 1 84  GLY 84  62  62  GLY GLY A . n 
A 1 85  ALA 85  63  63  ALA ALA A . n 
A 1 86  PRO 86  64  64  PRO PRO A . n 
A 1 87  THR 87  65  65  THR THR A . n 
A 1 88  THR 88  66  66  THR THR A . n 
A 1 89  ASP 89  67  67  ASP ASP A . n 
A 1 90  LEU 90  68  68  LEU LEU A . n 
A 1 91  ALA 91  69  69  ALA ALA A . n 
A 1 92  ASN 92  70  70  ASN ASN A . n 
A 1 93  LEU 93  71  71  LEU LEU A . n 
A 1 94  GLY 94  72  72  GLY GLY A . n 
A 1 95  ASN 95  73  73  ASN ASN A . n 
A 1 96  ARG 96  74  74  ARG ARG A . n 
A 1 97  PHE 97  75  75  PHE PHE A . n 
A 1 98  VAL 98  76  76  VAL VAL A . n 
A 1 99  GLN 99  77  77  GLN GLN A . n 
A 1 100 LEU 100 78  78  LEU LEU A . n 
A 1 101 PHE 101 79  79  PHE PHE A . n 
A 1 102 GLN 102 80  80  GLN GLN A . n 
A 1 103 ARG 103 81  81  ARG ARG A . n 
A 1 104 PHE 104 82  82  PHE PHE A . n 
A 1 105 ARG 105 83  83  ARG ARG A . n 
A 1 106 GLU 106 84  84  GLU GLU A . n 
A 1 107 ALA 107 85  85  ALA ALA A . n 
A 1 108 TRP 108 86  86  TRP TRP A . n 
A 1 109 ASP 109 87  87  ASP ASP A . n 
A 1 110 LYS 110 88  88  LYS LYS A . n 
A 1 111 GLY 111 89  89  GLY GLY A . n 
A 1 112 ASP 112 90  90  ASP ASP A . n 
A 1 113 LYS 113 91  91  LYS LYS A . n 
A 1 114 ASP 114 92  92  ASP ASP A . n 
A 1 115 SER 115 93  93  SER SER A . n 
A 1 116 LEU 116 94  94  LEU LEU A . n 
A 1 117 GLU 117 95  95  GLU GLU A . n 
A 1 118 GLN 118 96  96  GLN GLN A . n 
A 1 119 ILE 119 97  97  ILE ILE A . n 
A 1 120 LEU 120 98  98  LEU LEU A . n 
A 1 121 GLU 121 99  99  GLU GLU A . n 
A 1 122 GLU 122 100 100 GLU GLU A . n 
A 1 123 LEU 123 101 101 LEU LEU A . n 
A 1 124 GLU 124 102 102 GLU GLU A . n 
A 1 125 GLN 125 103 103 GLN GLN A . n 
A 1 126 VAL 126 104 104 VAL VAL A . n 
A 1 127 ALA 127 105 105 ALA ALA A . n 
A 1 128 GLN 128 106 106 GLN GLN A . n 
A 1 129 LYS 129 107 107 LYS LYS A . n 
A 1 130 VAL 130 108 108 VAL VAL A . n 
A 1 131 ILE 131 109 109 ILE ILE A . n 
A 1 132 SER 132 110 110 SER SER A . n 
# 
_pdbx_entity_instance_feature.ordinal        1 
_pdbx_entity_instance_feature.comp_id        WUP 
_pdbx_entity_instance_feature.asym_id        ? 
_pdbx_entity_instance_feature.seq_num        ? 
_pdbx_entity_instance_feature.auth_comp_id   WUP 
_pdbx_entity_instance_feature.auth_asym_id   ? 
_pdbx_entity_instance_feature.auth_seq_num   ? 
_pdbx_entity_instance_feature.feature_type   'SUBJECT OF INVESTIGATION' 
_pdbx_entity_instance_feature.details        ? 
# 
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 WUP 1  201 201 WUP KPH A . 
C 3 CL  1  202 302 CL  CL  A . 
D 3 CL  1  203 303 CL  CL  A . 
E 3 CL  1  204 304 CL  CL  A . 
F 4 HOH 1  301 53  HOH HOH A . 
F 4 HOH 2  302 59  HOH HOH A . 
F 4 HOH 3  303 9   HOH HOH A . 
F 4 HOH 4  304 16  HOH HOH A . 
F 4 HOH 5  305 55  HOH HOH A . 
F 4 HOH 6  306 52  HOH HOH A . 
F 4 HOH 7  307 89  HOH HOH A . 
F 4 HOH 8  308 5   HOH HOH A . 
F 4 HOH 9  309 68  HOH HOH A . 
F 4 HOH 10 310 8   HOH HOH A . 
F 4 HOH 11 311 120 HOH HOH A . 
F 4 HOH 12 312 114 HOH HOH A . 
F 4 HOH 13 313 2   HOH HOH A . 
F 4 HOH 14 314 92  HOH HOH A . 
F 4 HOH 15 315 54  HOH HOH A . 
F 4 HOH 16 316 11  HOH HOH A . 
F 4 HOH 17 317 49  HOH HOH A . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? PHENIX  ? ? ? 1.21_5207 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS     ? ? ? .         2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? Aimless ? ? ? .         3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER  ? ? ? .         4 
# 
_cell.angle_alpha                  90.000 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.000 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.000 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9CTE 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     71.273 
_cell.length_a_esd                 ? 
_cell.length_b                     71.273 
_cell.length_b_esd                 ? 
_cell.length_c                     114.942 
_cell.length_c_esd                 ? 
_cell.volume                       583887.030 
_cell.volume_esd                   ? 
_cell.Z_PDB                        16 
_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                         9CTE 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                98 
_symmetry.space_group_name_Hall            'I 4bw 2bw' 
_symmetry.space_group_name_H-M             'I 41 2 2' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
# 
_exptl.absorpt_coefficient_mu     ? 
_exptl.absorpt_correction_T_max   ? 
_exptl.absorpt_correction_T_min   ? 
_exptl.absorpt_correction_type    ? 
_exptl.absorpt_process_details    ? 
_exptl.entry_id                   9CTE 
_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             2.40 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          48.79 
_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              ? 
_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    '0.1M Tris HCl pH 8.5 and 2.0M Ammonium phosphate monobasic' 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            298 
# 
_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         2024-03-29 
_diffrn_detector.pdbx_frequency               ? 
_diffrn_detector.id                           ? 
_diffrn_detector.number_of_axes               ? 
# 
_diffrn_radiation.collimation                      ? 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.filter_edge                      ? 
_diffrn_radiation.inhomogeneity                    ? 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.polarisn_norm                    ? 
_diffrn_radiation.polarisn_ratio                   ? 
_diffrn_radiation.probe                            ? 
_diffrn_radiation.type                             ? 
_diffrn_radiation.xray_symbol                      ? 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.pdbx_wavelength_list             ? 
_diffrn_radiation.pdbx_wavelength                  ? 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_analyzer                    ? 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.1 
_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                        'ALS BEAMLINE 8.3.1' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        1.1 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   8.3.1 
_diffrn_source.pdbx_synchrotron_site       ALS 
# 
_reflns.B_iso_Wilson_estimate                          39.65 
_reflns.entry_id                                       9CTE 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              2.255 
_reflns.d_resolution_low                               60.57 
_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                                     7287 
_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                           99.78 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                2 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          7 
_reflns.pdbx_res_netI_over_av_sigmaI_2                 ? 
_reflns.pdbx_res_netI_over_sigmaI_2                    ? 
_reflns.pdbx_chi_squared                               0.96 
_reflns.pdbx_scaling_rejects                           ? 
_reflns.pdbx_d_res_high_opt                            ? 
_reflns.pdbx_d_res_low_opt                             ? 
_reflns.pdbx_d_res_opt_method                          ? 
_reflns.phase_calculation_details                      ? 
_reflns.pdbx_Rrim_I_all                                ? 
_reflns.pdbx_Rpim_I_all                                0.148 
_reflns.pdbx_d_opt                                     ? 
_reflns.pdbx_number_measured_all                       ? 
_reflns.pdbx_diffrn_id                                 1 
_reflns.pdbx_ordinal                                   1 
_reflns.pdbx_CC_half                                   0.996 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              ? 
_reflns.pdbx_Rmerge_I_all                              ? 
_reflns.pdbx_Rsym_value                                ? 
_reflns.pdbx_CC_split_method                           ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_1                 ? 
_reflns.pdbx_aniso_diffraction_limit_2                 ? 
_reflns.pdbx_aniso_diffraction_limit_3                 ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
_reflns.pdbx_orthogonalization_convention              ? 
_reflns.pdbx_percent_possible_ellipsoidal              ? 
_reflns.pdbx_percent_possible_spherical                ? 
_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
_reflns.pdbx_percent_possible_spherical_anomalous      ? 
_reflns.pdbx_redundancy_anomalous                      ? 
_reflns.pdbx_CC_half_anomalous                         ? 
_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
_reflns.pdbx_percent_possible_anomalous                ? 
_reflns.pdbx_observed_signal_threshold                 ? 
_reflns.pdbx_signal_type                               ? 
_reflns.pdbx_signal_details                            ? 
_reflns.pdbx_signal_software_id                        ? 
# 
_reflns_shell.d_res_high                                    2.255 
_reflns_shell.d_res_low                                     2.33 
_reflns_shell.meanI_over_sigI_all                           ? 
_reflns_shell.meanI_over_sigI_obs                           ? 
_reflns_shell.number_measured_all                           ? 
_reflns_shell.number_measured_obs                           ? 
_reflns_shell.number_possible                               ? 
_reflns_shell.number_unique_all                             ? 
_reflns_shell.number_unique_obs                             698 
_reflns_shell.percent_possible_obs                          ? 
_reflns_shell.Rmerge_F_all                                  ? 
_reflns_shell.Rmerge_F_obs                                  ? 
_reflns_shell.meanI_over_sigI_gt                            ? 
_reflns_shell.meanI_over_uI_all                             ? 
_reflns_shell.meanI_over_uI_gt                              ? 
_reflns_shell.number_measured_gt                            ? 
_reflns_shell.number_unique_gt                              ? 
_reflns_shell.percent_possible_gt                           ? 
_reflns_shell.Rmerge_F_gt                                   ? 
_reflns_shell.Rmerge_I_gt                                   ? 
_reflns_shell.pdbx_redundancy                               ? 
_reflns_shell.pdbx_chi_squared                              ? 
_reflns_shell.pdbx_netI_over_sigmaI_all                     ? 
_reflns_shell.pdbx_netI_over_sigmaI_obs                     ? 
_reflns_shell.pdbx_Rrim_I_all                               ? 
_reflns_shell.pdbx_Rpim_I_all                               ? 
_reflns_shell.pdbx_rejects                                  ? 
_reflns_shell.pdbx_ordinal                                  1 
_reflns_shell.pdbx_diffrn_id                                1 
_reflns_shell.pdbx_CC_half                                  0.311 
_reflns_shell.pdbx_CC_star                                  ? 
_reflns_shell.pdbx_R_split                                  ? 
_reflns_shell.percent_possible_all                          ? 
_reflns_shell.Rmerge_I_all                                  ? 
_reflns_shell.Rmerge_I_obs                                  ? 
_reflns_shell.pdbx_Rsym_value                               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal             ? 
_reflns_shell.pdbx_percent_possible_spherical               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous   ? 
_reflns_shell.pdbx_percent_possible_spherical_anomalous     ? 
_reflns_shell.pdbx_redundancy_anomalous                     ? 
_reflns_shell.pdbx_CC_half_anomalous                        ? 
_reflns_shell.pdbx_absDiff_over_sigma_anomalous             ? 
_reflns_shell.pdbx_percent_possible_anomalous               ? 
# 
_refine.aniso_B[1][1]                            ? 
_refine.aniso_B[1][2]                            ? 
_refine.aniso_B[1][3]                            ? 
_refine.aniso_B[2][2]                            ? 
_refine.aniso_B[2][3]                            ? 
_refine.aniso_B[3][3]                            ? 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               49.89 
_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                                 9CTE 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_abs_structure_details                 ? 
_refine.ls_abs_structure_Flack                   ? 
_refine.ls_abs_structure_Flack_esd               ? 
_refine.ls_abs_structure_Rogers                  ? 
_refine.ls_abs_structure_Rogers_esd              ? 
_refine.ls_d_res_high                            2.26 
_refine.ls_d_res_low                             60.57 
_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                     7287 
_refine.ls_number_reflns_R_free                  729 
_refine.ls_number_reflns_R_work                  6558 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    99.78 
_refine.ls_percent_reflns_R_free                 10.00 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.2364 
_refine.ls_R_factor_R_free                       0.2783 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.2316 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    'FLAT BULK SOLVENT MODEL' 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_R_complete                          ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          1.34 
_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       'GeoStd + Monomer Library + CDL v1.2' 
_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             1.1000 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.9000 
_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                 32.4136 
_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                            0.3703 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       2.26 
_refine_hist.d_res_low                        60.57 
_refine_hist.number_atoms_solvent             17 
_refine_hist.number_atoms_total               958 
_refine_hist.number_reflns_all                ? 
_refine_hist.number_reflns_obs                ? 
_refine_hist.number_reflns_R_free             ? 
_refine_hist.number_reflns_R_work             ? 
_refine_hist.R_factor_all                     ? 
_refine_hist.R_factor_obs                     ? 
_refine_hist.R_factor_R_free                  ? 
_refine_hist.R_factor_R_work                  ? 
_refine_hist.pdbx_number_residues_total       ? 
_refine_hist.pdbx_B_iso_mean_ligand           ? 
_refine_hist.pdbx_B_iso_mean_solvent          ? 
_refine_hist.pdbx_number_atoms_protein        901 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         40 
_refine_hist.pdbx_number_atoms_lipid          ? 
_refine_hist.pdbx_number_atoms_carb           ? 
_refine_hist.pdbx_pseudo_atom_details         ? 
# 
loop_
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.criterion 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.number 
_refine_ls_restr.rejects 
_refine_ls_restr.type 
_refine_ls_restr.weight 
_refine_ls_restr.pdbx_restraint_function 
'X-RAY DIFFRACTION' ? 0.0193  ? 956  ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.3812  ? 1295 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.0427  ? 133  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0206  ? 173  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 24.3109 ? 369  ? f_dihedral_angle_d ? ? 
# 
loop_
_refine_ls_shell.pdbx_refine_id 
_refine_ls_shell.d_res_high 
_refine_ls_shell.d_res_low 
_refine_ls_shell.number_reflns_all 
_refine_ls_shell.number_reflns_obs 
_refine_ls_shell.number_reflns_R_free 
_refine_ls_shell.number_reflns_R_work 
_refine_ls_shell.percent_reflns_obs 
_refine_ls_shell.percent_reflns_R_free 
_refine_ls_shell.R_factor_all 
_refine_ls_shell.R_factor_obs 
_refine_ls_shell.R_factor_R_free_error 
_refine_ls_shell.R_factor_R_work 
_refine_ls_shell.redundancy_reflns_all 
_refine_ls_shell.redundancy_reflns_obs 
_refine_ls_shell.wR_factor_all 
_refine_ls_shell.wR_factor_obs 
_refine_ls_shell.wR_factor_R_free 
_refine_ls_shell.wR_factor_R_work 
_refine_ls_shell.pdbx_R_complete 
_refine_ls_shell.pdbx_total_number_of_bins_used 
_refine_ls_shell.pdbx_phase_error 
_refine_ls_shell.pdbx_fsc_work 
_refine_ls_shell.pdbx_fsc_free 
_refine_ls_shell.R_factor_R_free 
'X-RAY DIFFRACTION' 2.26 2.43  . . 140 1263 99.36  . . . . 0.3386 . . . . . . . . . . . 0.4124 
'X-RAY DIFFRACTION' 2.43 2.67  . . 144 1287 100.00 . . . . 0.2953 . . . . . . . . . . . 0.3347 
'X-RAY DIFFRACTION' 2.67 3.06  . . 144 1302 99.86  . . . . 0.2551 . . . . . . . . . . . 0.3152 
'X-RAY DIFFRACTION' 3.06 3.85  . . 145 1310 99.86  . . . . 0.2072 . . . . . . . . . . . 0.2720 
'X-RAY DIFFRACTION' 3.86 60.57 . . 156 1396 99.87  . . . . 0.2039 . . . . . . . . . . . 0.2353 
# 
_struct.entry_id                     9CTE 
_struct.title                        'De novo design of protein catalysts for new-to-nature reactions' 
_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        9CTE 
_struct_keywords.text            'metalloproteins, DE NOVO PROTEIN' 
_struct_keywords.pdbx_keywords   'DE NOVO PROTEIN' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
C N N 3 ? 
D N N 3 ? 
E N N 3 ? 
F N N 4 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    9CTE 
_struct_ref.pdbx_db_accession          9CTE 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   ? 
_struct_ref.pdbx_align_begin           1 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              9CTE 
_struct_ref_seq.pdbx_strand_id                A 
_struct_ref_seq.seq_align_beg                 1 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 132 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             9CTE 
_struct_ref_seq.db_align_beg                  -21 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  110 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       -21 
_struct_ref_seq.pdbx_auth_seq_align_end       110 
# 
_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,C,D,E,F 
# 
_pdbx_struct_assembly_auth_evidence.id                     1 
_pdbx_struct_assembly_auth_evidence.assembly_id            1 
_pdbx_struct_assembly_auth_evidence.experimental_support   none 
_pdbx_struct_assembly_auth_evidence.details                ? 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_struct_conf.conf_type_id 
_struct_conf.id 
_struct_conf.pdbx_PDB_helix_id 
_struct_conf.beg_label_comp_id 
_struct_conf.beg_label_asym_id 
_struct_conf.beg_label_seq_id 
_struct_conf.pdbx_beg_PDB_ins_code 
_struct_conf.end_label_comp_id 
_struct_conf.end_label_asym_id 
_struct_conf.end_label_seq_id 
_struct_conf.pdbx_end_PDB_ins_code 
_struct_conf.beg_auth_comp_id 
_struct_conf.beg_auth_asym_id 
_struct_conf.beg_auth_seq_id 
_struct_conf.end_auth_comp_id 
_struct_conf.end_auth_asym_id 
_struct_conf.end_auth_seq_id 
_struct_conf.pdbx_PDB_helix_class 
_struct_conf.details 
_struct_conf.pdbx_PDB_helix_length 
HELX_P HELX_P1 AA1 THR A 24  ? ASP A 52  ? THR A 2  ASP A 30  1 ? 29 
HELX_P HELX_P2 AA2 ASP A 55  ? ASN A 83  ? ASP A 33 ASN A 61  1 ? 29 
HELX_P HELX_P3 AA3 ASN A 92  ? LYS A 110 ? ASN A 70 LYS A 88  1 ? 19 
HELX_P HELX_P4 AA4 ASP A 112 ? SER A 132 ? ASP A 90 SER A 110 1 ? 21 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
_struct_conn.pdbx_role 
metalc1 metalc ? ? A HIS 73 NE2 ? ? ? 1_555 B WUP . FE ? ? A HIS 51  A WUP 201 1_555 ? ? ? ? ? ? ? 1.999 ? ? 
metalc2 metalc ? ? B WUP .  FE  ? ? ? 1_555 F HOH . O  ? ? A WUP 201 A HOH 301 1_555 ? ? ? ? ? ? ? 2.503 ? ? 
# 
_struct_conn_type.id          metalc 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
loop_
_pdbx_struct_conn_angle.id 
_pdbx_struct_conn_angle.ptnr1_label_atom_id 
_pdbx_struct_conn_angle.ptnr1_label_alt_id 
_pdbx_struct_conn_angle.ptnr1_label_asym_id 
_pdbx_struct_conn_angle.ptnr1_label_comp_id 
_pdbx_struct_conn_angle.ptnr1_label_seq_id 
_pdbx_struct_conn_angle.ptnr1_auth_atom_id 
_pdbx_struct_conn_angle.ptnr1_auth_asym_id 
_pdbx_struct_conn_angle.ptnr1_auth_comp_id 
_pdbx_struct_conn_angle.ptnr1_auth_seq_id 
_pdbx_struct_conn_angle.ptnr1_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr1_symmetry 
_pdbx_struct_conn_angle.ptnr2_label_atom_id 
_pdbx_struct_conn_angle.ptnr2_label_alt_id 
_pdbx_struct_conn_angle.ptnr2_label_asym_id 
_pdbx_struct_conn_angle.ptnr2_label_comp_id 
_pdbx_struct_conn_angle.ptnr2_label_seq_id 
_pdbx_struct_conn_angle.ptnr2_auth_atom_id 
_pdbx_struct_conn_angle.ptnr2_auth_asym_id 
_pdbx_struct_conn_angle.ptnr2_auth_comp_id 
_pdbx_struct_conn_angle.ptnr2_auth_seq_id 
_pdbx_struct_conn_angle.ptnr2_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr2_symmetry 
_pdbx_struct_conn_angle.ptnr3_label_atom_id 
_pdbx_struct_conn_angle.ptnr3_label_alt_id 
_pdbx_struct_conn_angle.ptnr3_label_asym_id 
_pdbx_struct_conn_angle.ptnr3_label_comp_id 
_pdbx_struct_conn_angle.ptnr3_label_seq_id 
_pdbx_struct_conn_angle.ptnr3_auth_atom_id 
_pdbx_struct_conn_angle.ptnr3_auth_asym_id 
_pdbx_struct_conn_angle.ptnr3_auth_comp_id 
_pdbx_struct_conn_angle.ptnr3_auth_seq_id 
_pdbx_struct_conn_angle.ptnr3_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr3_symmetry 
_pdbx_struct_conn_angle.value 
_pdbx_struct_conn_angle.value_esd 
1  NE2 ? A HIS 73 ? A HIS 51  ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 N3 ? B WUP . ? A WUP 201 ? 1_555 96.4  ? 
2  NE2 ? A HIS 73 ? A HIS 51  ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 N4 ? B WUP . ? A WUP 201 ? 1_555 88.0  ? 
3  N3  ? B WUP .  ? A WUP 201 ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 N4 ? B WUP . ? A WUP 201 ? 1_555 79.1  ? 
4  NE2 ? A HIS 73 ? A HIS 51  ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 N2 ? B WUP . ? A WUP 201 ? 1_555 88.7  ? 
5  N3  ? B WUP .  ? A WUP 201 ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 N2 ? B WUP . ? A WUP 201 ? 1_555 99.1  ? 
6  N4  ? B WUP .  ? A WUP 201 ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 N2 ? B WUP . ? A WUP 201 ? 1_555 176.0 ? 
7  NE2 ? A HIS 73 ? A HIS 51  ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 N1 ? B WUP . ? A WUP 201 ? 1_555 83.4  ? 
8  N3  ? B WUP .  ? A WUP 201 ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 N1 ? B WUP . ? A WUP 201 ? 1_555 166.1 ? 
9  N4  ? B WUP .  ? A WUP 201 ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 N1 ? B WUP . ? A WUP 201 ? 1_555 87.0  ? 
10 N2  ? B WUP .  ? A WUP 201 ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 N1 ? B WUP . ? A WUP 201 ? 1_555 94.9  ? 
11 NE2 ? A HIS 73 ? A HIS 51  ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 O  ? F HOH . ? A HOH 301 ? 1_555 169.4 ? 
12 N3  ? B WUP .  ? A WUP 201 ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 O  ? F HOH . ? A HOH 301 ? 1_555 94.0  ? 
13 N4  ? B WUP .  ? A WUP 201 ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 O  ? F HOH . ? A HOH 301 ? 1_555 96.0  ? 
14 N2  ? B WUP .  ? A WUP 201 ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 O  ? F HOH . ? A HOH 301 ? 1_555 87.6  ? 
15 N1  ? B WUP .  ? A WUP 201 ? 1_555 FE ? B WUP . ? A WUP 201 ? 1_555 O  ? F HOH . ? A HOH 301 ? 1_555 86.9  ? 
# 
_pdbx_entry_details.entry_id                   9CTE 
_pdbx_entry_details.has_ligand_of_interest     Y 
_pdbx_entry_details.compound_details           ? 
_pdbx_entry_details.source_details             ? 
_pdbx_entry_details.nonpolymer_details         ? 
_pdbx_entry_details.sequence_details           ? 
_pdbx_entry_details.has_protein_modification   N 
# 
loop_
_pdbx_validate_torsion.id 
_pdbx_validate_torsion.PDB_model_num 
_pdbx_validate_torsion.auth_comp_id 
_pdbx_validate_torsion.auth_asym_id 
_pdbx_validate_torsion.auth_seq_id 
_pdbx_validate_torsion.PDB_ins_code 
_pdbx_validate_torsion.label_alt_id 
_pdbx_validate_torsion.phi 
_pdbx_validate_torsion.psi 
1 1 ASP A 30 ? ? -88.08  36.00   
2 1 LYS A 31 ? ? 170.36  -128.00 
3 1 ASP A 35 ? ? -49.62  -81.15  
4 1 PRO A 64 ? ? -67.36  88.71   
5 1 ALA A 69 ? ? -139.51 -143.70 
6 1 ASN A 70 ? ? 145.00  13.56   
7 1 LEU A 71 ? ? -57.50  0.02    
8 1 ASP A 90 ? ? -54.43  89.28   
# 
_pdbx_validate_peptide_omega.id               1 
_pdbx_validate_peptide_omega.PDB_model_num    1 
_pdbx_validate_peptide_omega.auth_comp_id_1   ASN 
_pdbx_validate_peptide_omega.auth_asym_id_1   A 
_pdbx_validate_peptide_omega.auth_seq_id_1    70 
_pdbx_validate_peptide_omega.PDB_ins_code_1   ? 
_pdbx_validate_peptide_omega.label_alt_id_1   ? 
_pdbx_validate_peptide_omega.auth_comp_id_2   LEU 
_pdbx_validate_peptide_omega.auth_asym_id_2   A 
_pdbx_validate_peptide_omega.auth_seq_id_2    71 
_pdbx_validate_peptide_omega.PDB_ins_code_2   ? 
_pdbx_validate_peptide_omega.label_alt_id_2   ? 
_pdbx_validate_peptide_omega.omega            128.10 
# 
loop_
_space_group_symop.id 
_space_group_symop.operation_xyz 
1  x,y,z                
2  -y+1/2,x,z+3/4       
3  y+1/2,-x,z+3/4       
4  x+1/2,-y,-z+3/4      
5  -x+1/2,y,-z+3/4      
6  -x,-y,z              
7  y,x,-z               
8  -y,-x,-z             
9  x+1/2,y+1/2,z+1/2    
10 -y+1,x+1/2,z+5/4     
11 y+1,-x+1/2,z+5/4     
12 x+1,-y+1/2,-z+5/4    
13 -x+1,y+1/2,-z+5/4    
14 -x+1/2,-y+1/2,z+1/2  
15 y+1/2,x+1/2,-z+1/2   
16 -y+1/2,-x+1/2,-z+1/2 
# 
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 MET -21 ? A MET 1  
2  1 Y 1 A GLY -20 ? A GLY 2  
3  1 Y 1 A SER -19 ? A SER 3  
4  1 Y 1 A SER -18 ? A SER 4  
5  1 Y 1 A HIS -17 ? A HIS 5  
6  1 Y 1 A HIS -16 ? A HIS 6  
7  1 Y 1 A HIS -15 ? A HIS 7  
8  1 Y 1 A HIS -14 ? A HIS 8  
9  1 Y 1 A HIS -13 ? A HIS 9  
10 1 Y 1 A HIS -12 ? A HIS 10 
11 1 Y 1 A GLY -11 ? A GLY 11 
12 1 Y 1 A SER -10 ? A SER 12 
13 1 Y 1 A GLY -9  ? A GLY 13 
14 1 Y 1 A GLU -8  ? A GLU 14 
15 1 Y 1 A ASN -7  ? A ASN 15 
16 1 Y 1 A LEU -6  ? A LEU 16 
17 1 Y 1 A TYR -5  ? A TYR 17 
18 1 Y 1 A PHE -4  ? A PHE 18 
19 1 Y 1 A GLN -3  ? A GLN 19 
20 1 Y 1 A SER -2  ? A SER 20 
21 1 Y 1 A GLY -1  ? A GLY 21 
22 1 Y 1 A GLY 0   ? A GLY 22 
# 
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  
CL  CL   CL N N 74  
GLN N    N  N N 75  
GLN CA   C  N S 76  
GLN C    C  N N 77  
GLN O    O  N N 78  
GLN CB   C  N N 79  
GLN CG   C  N N 80  
GLN CD   C  N N 81  
GLN OE1  O  N N 82  
GLN NE2  N  N N 83  
GLN OXT  O  N N 84  
GLN H    H  N N 85  
GLN H2   H  N N 86  
GLN HA   H  N N 87  
GLN HB2  H  N N 88  
GLN HB3  H  N N 89  
GLN HG2  H  N N 90  
GLN HG3  H  N N 91  
GLN HE21 H  N N 92  
GLN HE22 H  N N 93  
GLN HXT  H  N N 94  
GLU N    N  N N 95  
GLU CA   C  N S 96  
GLU C    C  N N 97  
GLU O    O  N N 98  
GLU CB   C  N N 99  
GLU CG   C  N N 100 
GLU CD   C  N N 101 
GLU OE1  O  N N 102 
GLU OE2  O  N N 103 
GLU OXT  O  N N 104 
GLU H    H  N N 105 
GLU H2   H  N N 106 
GLU HA   H  N N 107 
GLU HB2  H  N N 108 
GLU HB3  H  N N 109 
GLU HG2  H  N N 110 
GLU HG3  H  N N 111 
GLU HE2  H  N N 112 
GLU HXT  H  N N 113 
GLY N    N  N N 114 
GLY CA   C  N N 115 
GLY C    C  N N 116 
GLY O    O  N N 117 
GLY OXT  O  N N 118 
GLY H    H  N N 119 
GLY H2   H  N N 120 
GLY HA2  H  N N 121 
GLY HA3  H  N N 122 
GLY HXT  H  N N 123 
HIS N    N  N N 124 
HIS CA   C  N S 125 
HIS C    C  N N 126 
HIS O    O  N N 127 
HIS CB   C  N N 128 
HIS CG   C  Y N 129 
HIS ND1  N  Y N 130 
HIS CD2  C  Y N 131 
HIS CE1  C  Y N 132 
HIS NE2  N  Y N 133 
HIS OXT  O  N N 134 
HIS H    H  N N 135 
HIS H2   H  N N 136 
HIS HA   H  N N 137 
HIS HB2  H  N N 138 
HIS HB3  H  N N 139 
HIS HD1  H  N N 140 
HIS HD2  H  N N 141 
HIS HE1  H  N N 142 
HIS HE2  H  N N 143 
HIS HXT  H  N N 144 
HOH O    O  N N 145 
HOH H1   H  N N 146 
HOH H2   H  N N 147 
ILE N    N  N N 148 
ILE CA   C  N S 149 
ILE C    C  N N 150 
ILE O    O  N N 151 
ILE CB   C  N S 152 
ILE CG1  C  N N 153 
ILE CG2  C  N N 154 
ILE CD1  C  N N 155 
ILE OXT  O  N N 156 
ILE H    H  N N 157 
ILE H2   H  N N 158 
ILE HA   H  N N 159 
ILE HB   H  N N 160 
ILE HG12 H  N N 161 
ILE HG13 H  N N 162 
ILE HG21 H  N N 163 
ILE HG22 H  N N 164 
ILE HG23 H  N N 165 
ILE HD11 H  N N 166 
ILE HD12 H  N N 167 
ILE HD13 H  N N 168 
ILE HXT  H  N N 169 
LEU N    N  N N 170 
LEU CA   C  N S 171 
LEU C    C  N N 172 
LEU O    O  N N 173 
LEU CB   C  N N 174 
LEU CG   C  N N 175 
LEU CD1  C  N N 176 
LEU CD2  C  N N 177 
LEU OXT  O  N N 178 
LEU H    H  N N 179 
LEU H2   H  N N 180 
LEU HA   H  N N 181 
LEU HB2  H  N N 182 
LEU HB3  H  N N 183 
LEU HG   H  N N 184 
LEU HD11 H  N N 185 
LEU HD12 H  N N 186 
LEU HD13 H  N N 187 
LEU HD21 H  N N 188 
LEU HD22 H  N N 189 
LEU HD23 H  N N 190 
LEU HXT  H  N N 191 
LYS N    N  N N 192 
LYS CA   C  N S 193 
LYS C    C  N N 194 
LYS O    O  N N 195 
LYS CB   C  N N 196 
LYS CG   C  N N 197 
LYS CD   C  N N 198 
LYS CE   C  N N 199 
LYS NZ   N  N N 200 
LYS OXT  O  N N 201 
LYS H    H  N N 202 
LYS H2   H  N N 203 
LYS HA   H  N N 204 
LYS HB2  H  N N 205 
LYS HB3  H  N N 206 
LYS HG2  H  N N 207 
LYS HG3  H  N N 208 
LYS HD2  H  N N 209 
LYS HD3  H  N N 210 
LYS HE2  H  N N 211 
LYS HE3  H  N N 212 
LYS HZ1  H  N N 213 
LYS HZ2  H  N N 214 
LYS HZ3  H  N N 215 
LYS HXT  H  N N 216 
MET N    N  N N 217 
MET CA   C  N S 218 
MET C    C  N N 219 
MET O    O  N N 220 
MET CB   C  N N 221 
MET CG   C  N N 222 
MET SD   S  N N 223 
MET CE   C  N N 224 
MET OXT  O  N N 225 
MET H    H  N N 226 
MET H2   H  N N 227 
MET HA   H  N N 228 
MET HB2  H  N N 229 
MET HB3  H  N N 230 
MET HG2  H  N N 231 
MET HG3  H  N N 232 
MET HE1  H  N N 233 
MET HE2  H  N N 234 
MET HE3  H  N N 235 
MET HXT  H  N N 236 
PHE N    N  N N 237 
PHE CA   C  N S 238 
PHE C    C  N N 239 
PHE O    O  N N 240 
PHE CB   C  N N 241 
PHE CG   C  Y N 242 
PHE CD1  C  Y N 243 
PHE CD2  C  Y N 244 
PHE CE1  C  Y N 245 
PHE CE2  C  Y N 246 
PHE CZ   C  Y N 247 
PHE OXT  O  N N 248 
PHE H    H  N N 249 
PHE H2   H  N N 250 
PHE HA   H  N N 251 
PHE HB2  H  N N 252 
PHE HB3  H  N N 253 
PHE HD1  H  N N 254 
PHE HD2  H  N N 255 
PHE HE1  H  N N 256 
PHE HE2  H  N N 257 
PHE HZ   H  N N 258 
PHE HXT  H  N N 259 
PRO N    N  N N 260 
PRO CA   C  N S 261 
PRO C    C  N N 262 
PRO O    O  N N 263 
PRO CB   C  N N 264 
PRO CG   C  N N 265 
PRO CD   C  N N 266 
PRO OXT  O  N N 267 
PRO H    H  N N 268 
PRO HA   H  N N 269 
PRO HB2  H  N N 270 
PRO HB3  H  N N 271 
PRO HG2  H  N N 272 
PRO HG3  H  N N 273 
PRO HD2  H  N N 274 
PRO HD3  H  N N 275 
PRO HXT  H  N N 276 
SER N    N  N N 277 
SER CA   C  N S 278 
SER C    C  N N 279 
SER O    O  N N 280 
SER CB   C  N N 281 
SER OG   O  N N 282 
SER OXT  O  N N 283 
SER H    H  N N 284 
SER H2   H  N N 285 
SER HA   H  N N 286 
SER HB2  H  N N 287 
SER HB3  H  N N 288 
SER HG   H  N N 289 
SER HXT  H  N N 290 
THR N    N  N N 291 
THR CA   C  N S 292 
THR C    C  N N 293 
THR O    O  N N 294 
THR CB   C  N R 295 
THR OG1  O  N N 296 
THR CG2  C  N N 297 
THR OXT  O  N N 298 
THR H    H  N N 299 
THR H2   H  N N 300 
THR HA   H  N N 301 
THR HB   H  N N 302 
THR HG1  H  N N 303 
THR HG21 H  N N 304 
THR HG22 H  N N 305 
THR HG23 H  N N 306 
THR HXT  H  N N 307 
TRP N    N  N N 308 
TRP CA   C  N S 309 
TRP C    C  N N 310 
TRP O    O  N N 311 
TRP CB   C  N N 312 
TRP CG   C  Y N 313 
TRP CD1  C  Y N 314 
TRP CD2  C  Y N 315 
TRP NE1  N  Y N 316 
TRP CE2  C  Y N 317 
TRP CE3  C  Y N 318 
TRP CZ2  C  Y N 319 
TRP CZ3  C  Y N 320 
TRP CH2  C  Y N 321 
TRP OXT  O  N N 322 
TRP H    H  N N 323 
TRP H2   H  N N 324 
TRP HA   H  N N 325 
TRP HB2  H  N N 326 
TRP HB3  H  N N 327 
TRP HD1  H  N N 328 
TRP HE1  H  N N 329 
TRP HE3  H  N N 330 
TRP HZ2  H  N N 331 
TRP HZ3  H  N N 332 
TRP HH2  H  N N 333 
TRP HXT  H  N N 334 
TYR N    N  N N 335 
TYR CA   C  N S 336 
TYR C    C  N N 337 
TYR O    O  N N 338 
TYR CB   C  N N 339 
TYR CG   C  Y N 340 
TYR CD1  C  Y N 341 
TYR CD2  C  Y N 342 
TYR CE1  C  Y N 343 
TYR CE2  C  Y N 344 
TYR CZ   C  Y N 345 
TYR OH   O  N N 346 
TYR OXT  O  N N 347 
TYR H    H  N N 348 
TYR H2   H  N N 349 
TYR HA   H  N N 350 
TYR HB2  H  N N 351 
TYR HB3  H  N N 352 
TYR HD1  H  N N 353 
TYR HD2  H  N N 354 
TYR HE1  H  N N 355 
TYR HE2  H  N N 356 
TYR HH   H  N N 357 
TYR HXT  H  N N 358 
VAL N    N  N N 359 
VAL CA   C  N S 360 
VAL C    C  N N 361 
VAL O    O  N N 362 
VAL CB   C  N N 363 
VAL CG1  C  N N 364 
VAL CG2  C  N N 365 
VAL OXT  O  N N 366 
VAL H    H  N N 367 
VAL H2   H  N N 368 
VAL HA   H  N N 369 
VAL HB   H  N N 370 
VAL HG11 H  N N 371 
VAL HG12 H  N N 372 
VAL HG13 H  N N 373 
VAL HG21 H  N N 374 
VAL HG22 H  N N 375 
VAL HG23 H  N N 376 
VAL HXT  H  N N 377 
WUP C32  C  Y N 378 
WUP C31  C  Y N 379 
WUP C30  C  Y N 380 
WUP C29  C  Y N 381 
WUP C28  C  Y N 382 
WUP C21  C  Y N 383 
WUP C18  C  N N 384 
WUP C8   C  Y N 385 
WUP C7   C  Y N 386 
WUP C6   C  Y N 387 
WUP N2   N  Y N 388 
WUP C5   C  Y N 389 
WUP C19  C  N N 390 
WUP C4   C  N N 391 
WUP N1   N  N N 392 
WUP C3   C  N N 393 
WUP C2   C  N N 394 
WUP C12  C  N N 395 
WUP C11  C  N N 396 
WUP C10  C  N N 397 
WUP N3   N  N N 398 
WUP C9   C  N N 399 
WUP C17  C  N N 400 
WUP C16  C  N N 401 
WUP C15  C  N N 402 
WUP C14  C  N N 403 
WUP N4   N  N N 404 
WUP C13  C  N N 405 
WUP C20  C  N N 406 
WUP C1   C  N N 407 
WUP C22  C  Y N 408 
WUP C27  C  Y N 409 
WUP C26  C  Y N 410 
WUP C25  C  Y N 411 
WUP C24  C  Y N 412 
WUP C23  C  Y N 413 
WUP FE   FE N N 414 
WUP H1   H  N N 415 
WUP H2   H  N N 416 
WUP H3   H  N N 417 
WUP H4   H  N N 418 
WUP H5   H  N N 419 
WUP H6   H  N N 420 
WUP H7   H  N N 421 
WUP H8   H  N N 422 
WUP H9   H  N N 423 
WUP H10  H  N N 424 
WUP H11  H  N N 425 
WUP H12  H  N N 426 
WUP H13  H  N N 427 
WUP H14  H  N N 428 
WUP H15  H  N N 429 
WUP H16  H  N N 430 
WUP H17  H  N N 431 
WUP H18  H  N N 432 
WUP H19  H  N N 433 
WUP H20  H  N N 434 
# 
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  
GLN N   CA   sing N N 70  
GLN N   H    sing N N 71  
GLN N   H2   sing N N 72  
GLN CA  C    sing N N 73  
GLN CA  CB   sing N N 74  
GLN CA  HA   sing N N 75  
GLN C   O    doub N N 76  
GLN C   OXT  sing N N 77  
GLN CB  CG   sing N N 78  
GLN CB  HB2  sing N N 79  
GLN CB  HB3  sing N N 80  
GLN CG  CD   sing N N 81  
GLN CG  HG2  sing N N 82  
GLN CG  HG3  sing N N 83  
GLN CD  OE1  doub N N 84  
GLN CD  NE2  sing N N 85  
GLN NE2 HE21 sing N N 86  
GLN NE2 HE22 sing N N 87  
GLN OXT HXT  sing N N 88  
GLU N   CA   sing N N 89  
GLU N   H    sing N N 90  
GLU N   H2   sing N N 91  
GLU CA  C    sing N N 92  
GLU CA  CB   sing N N 93  
GLU CA  HA   sing N N 94  
GLU C   O    doub N N 95  
GLU C   OXT  sing N N 96  
GLU CB  CG   sing N N 97  
GLU CB  HB2  sing N N 98  
GLU CB  HB3  sing N N 99  
GLU CG  CD   sing N N 100 
GLU CG  HG2  sing N N 101 
GLU CG  HG3  sing N N 102 
GLU CD  OE1  doub N N 103 
GLU CD  OE2  sing N N 104 
GLU OE2 HE2  sing N N 105 
GLU OXT HXT  sing N N 106 
GLY N   CA   sing N N 107 
GLY N   H    sing N N 108 
GLY N   H2   sing N N 109 
GLY CA  C    sing N N 110 
GLY CA  HA2  sing N N 111 
GLY CA  HA3  sing N N 112 
GLY C   O    doub N N 113 
GLY C   OXT  sing N N 114 
GLY OXT HXT  sing N N 115 
HIS N   CA   sing N N 116 
HIS N   H    sing N N 117 
HIS N   H2   sing N N 118 
HIS CA  C    sing N N 119 
HIS CA  CB   sing N N 120 
HIS CA  HA   sing N N 121 
HIS C   O    doub N N 122 
HIS C   OXT  sing N N 123 
HIS CB  CG   sing N N 124 
HIS CB  HB2  sing N N 125 
HIS CB  HB3  sing N N 126 
HIS CG  ND1  sing Y N 127 
HIS CG  CD2  doub Y N 128 
HIS ND1 CE1  doub Y N 129 
HIS ND1 HD1  sing N N 130 
HIS CD2 NE2  sing Y N 131 
HIS CD2 HD2  sing N N 132 
HIS CE1 NE2  sing Y N 133 
HIS CE1 HE1  sing N N 134 
HIS NE2 HE2  sing N N 135 
HIS OXT HXT  sing N N 136 
HOH O   H1   sing N N 137 
HOH O   H2   sing N N 138 
ILE N   CA   sing N N 139 
ILE N   H    sing N N 140 
ILE N   H2   sing N N 141 
ILE CA  C    sing N N 142 
ILE CA  CB   sing N N 143 
ILE CA  HA   sing N N 144 
ILE C   O    doub N N 145 
ILE C   OXT  sing N N 146 
ILE CB  CG1  sing N N 147 
ILE CB  CG2  sing N N 148 
ILE CB  HB   sing N N 149 
ILE CG1 CD1  sing N N 150 
ILE CG1 HG12 sing N N 151 
ILE CG1 HG13 sing N N 152 
ILE CG2 HG21 sing N N 153 
ILE CG2 HG22 sing N N 154 
ILE CG2 HG23 sing N N 155 
ILE CD1 HD11 sing N N 156 
ILE CD1 HD12 sing N N 157 
ILE CD1 HD13 sing N N 158 
ILE OXT HXT  sing N N 159 
LEU N   CA   sing N N 160 
LEU N   H    sing N N 161 
LEU N   H2   sing N N 162 
LEU CA  C    sing N N 163 
LEU CA  CB   sing N N 164 
LEU CA  HA   sing N N 165 
LEU C   O    doub N N 166 
LEU C   OXT  sing N N 167 
LEU CB  CG   sing N N 168 
LEU CB  HB2  sing N N 169 
LEU CB  HB3  sing N N 170 
LEU CG  CD1  sing N N 171 
LEU CG  CD2  sing N N 172 
LEU CG  HG   sing N N 173 
LEU CD1 HD11 sing N N 174 
LEU CD1 HD12 sing N N 175 
LEU CD1 HD13 sing N N 176 
LEU CD2 HD21 sing N N 177 
LEU CD2 HD22 sing N N 178 
LEU CD2 HD23 sing N N 179 
LEU OXT HXT  sing N N 180 
LYS N   CA   sing N N 181 
LYS N   H    sing N N 182 
LYS N   H2   sing N N 183 
LYS CA  C    sing N N 184 
LYS CA  CB   sing N N 185 
LYS CA  HA   sing N N 186 
LYS C   O    doub N N 187 
LYS C   OXT  sing N N 188 
LYS CB  CG   sing N N 189 
LYS CB  HB2  sing N N 190 
LYS CB  HB3  sing N N 191 
LYS CG  CD   sing N N 192 
LYS CG  HG2  sing N N 193 
LYS CG  HG3  sing N N 194 
LYS CD  CE   sing N N 195 
LYS CD  HD2  sing N N 196 
LYS CD  HD3  sing N N 197 
LYS CE  NZ   sing N N 198 
LYS CE  HE2  sing N N 199 
LYS CE  HE3  sing N N 200 
LYS NZ  HZ1  sing N N 201 
LYS NZ  HZ2  sing N N 202 
LYS NZ  HZ3  sing N N 203 
LYS OXT HXT  sing N N 204 
MET N   CA   sing N N 205 
MET N   H    sing N N 206 
MET N   H2   sing N N 207 
MET CA  C    sing N N 208 
MET CA  CB   sing N N 209 
MET CA  HA   sing N N 210 
MET C   O    doub N N 211 
MET C   OXT  sing N N 212 
MET CB  CG   sing N N 213 
MET CB  HB2  sing N N 214 
MET CB  HB3  sing N N 215 
MET CG  SD   sing N N 216 
MET CG  HG2  sing N N 217 
MET CG  HG3  sing N N 218 
MET SD  CE   sing N N 219 
MET CE  HE1  sing N N 220 
MET CE  HE2  sing N N 221 
MET CE  HE3  sing N N 222 
MET OXT HXT  sing N N 223 
PHE N   CA   sing N N 224 
PHE N   H    sing N N 225 
PHE N   H2   sing N N 226 
PHE CA  C    sing N N 227 
PHE CA  CB   sing N N 228 
PHE CA  HA   sing N N 229 
PHE C   O    doub N N 230 
PHE C   OXT  sing N N 231 
PHE CB  CG   sing N N 232 
PHE CB  HB2  sing N N 233 
PHE CB  HB3  sing N N 234 
PHE CG  CD1  doub Y N 235 
PHE CG  CD2  sing Y N 236 
PHE CD1 CE1  sing Y N 237 
PHE CD1 HD1  sing N N 238 
PHE CD2 CE2  doub Y N 239 
PHE CD2 HD2  sing N N 240 
PHE CE1 CZ   doub Y N 241 
PHE CE1 HE1  sing N N 242 
PHE CE2 CZ   sing Y N 243 
PHE CE2 HE2  sing N N 244 
PHE CZ  HZ   sing N N 245 
PHE OXT HXT  sing N N 246 
PRO N   CA   sing N N 247 
PRO N   CD   sing N N 248 
PRO N   H    sing N N 249 
PRO CA  C    sing N N 250 
PRO CA  CB   sing N N 251 
PRO CA  HA   sing N N 252 
PRO C   O    doub N N 253 
PRO C   OXT  sing N N 254 
PRO CB  CG   sing N N 255 
PRO CB  HB2  sing N N 256 
PRO CB  HB3  sing N N 257 
PRO CG  CD   sing N N 258 
PRO CG  HG2  sing N N 259 
PRO CG  HG3  sing N N 260 
PRO CD  HD2  sing N N 261 
PRO CD  HD3  sing N N 262 
PRO OXT HXT  sing N N 263 
SER N   CA   sing N N 264 
SER N   H    sing N N 265 
SER N   H2   sing N N 266 
SER CA  C    sing N N 267 
SER CA  CB   sing N N 268 
SER CA  HA   sing N N 269 
SER C   O    doub N N 270 
SER C   OXT  sing N N 271 
SER CB  OG   sing N N 272 
SER CB  HB2  sing N N 273 
SER CB  HB3  sing N N 274 
SER OG  HG   sing N N 275 
SER OXT HXT  sing N N 276 
THR N   CA   sing N N 277 
THR N   H    sing N N 278 
THR N   H2   sing N N 279 
THR CA  C    sing N N 280 
THR CA  CB   sing N N 281 
THR CA  HA   sing N N 282 
THR C   O    doub N N 283 
THR C   OXT  sing N N 284 
THR CB  OG1  sing N N 285 
THR CB  CG2  sing N N 286 
THR CB  HB   sing N N 287 
THR OG1 HG1  sing N N 288 
THR CG2 HG21 sing N N 289 
THR CG2 HG22 sing N N 290 
THR CG2 HG23 sing N N 291 
THR OXT HXT  sing N N 292 
TRP N   CA   sing N N 293 
TRP N   H    sing N N 294 
TRP N   H2   sing N N 295 
TRP CA  C    sing N N 296 
TRP CA  CB   sing N N 297 
TRP CA  HA   sing N N 298 
TRP C   O    doub N N 299 
TRP C   OXT  sing N N 300 
TRP CB  CG   sing N N 301 
TRP CB  HB2  sing N N 302 
TRP CB  HB3  sing N N 303 
TRP CG  CD1  doub Y N 304 
TRP CG  CD2  sing Y N 305 
TRP CD1 NE1  sing Y N 306 
TRP CD1 HD1  sing N N 307 
TRP CD2 CE2  doub Y N 308 
TRP CD2 CE3  sing Y N 309 
TRP NE1 CE2  sing Y N 310 
TRP NE1 HE1  sing N N 311 
TRP CE2 CZ2  sing Y N 312 
TRP CE3 CZ3  doub Y N 313 
TRP CE3 HE3  sing N N 314 
TRP CZ2 CH2  doub Y N 315 
TRP CZ2 HZ2  sing N N 316 
TRP CZ3 CH2  sing Y N 317 
TRP CZ3 HZ3  sing N N 318 
TRP CH2 HH2  sing N N 319 
TRP OXT HXT  sing N N 320 
TYR N   CA   sing N N 321 
TYR N   H    sing N N 322 
TYR N   H2   sing N N 323 
TYR CA  C    sing N N 324 
TYR CA  CB   sing N N 325 
TYR CA  HA   sing N N 326 
TYR C   O    doub N N 327 
TYR C   OXT  sing N N 328 
TYR CB  CG   sing N N 329 
TYR CB  HB2  sing N N 330 
TYR CB  HB3  sing N N 331 
TYR CG  CD1  doub Y N 332 
TYR CG  CD2  sing Y N 333 
TYR CD1 CE1  sing Y N 334 
TYR CD1 HD1  sing N N 335 
TYR CD2 CE2  doub Y N 336 
TYR CD2 HD2  sing N N 337 
TYR CE1 CZ   doub Y N 338 
TYR CE1 HE1  sing N N 339 
TYR CE2 CZ   sing Y N 340 
TYR CE2 HE2  sing N N 341 
TYR CZ  OH   sing N N 342 
TYR OH  HH   sing N N 343 
TYR OXT HXT  sing N N 344 
VAL N   CA   sing N N 345 
VAL N   H    sing N N 346 
VAL N   H2   sing N N 347 
VAL CA  C    sing N N 348 
VAL CA  CB   sing N N 349 
VAL CA  HA   sing N N 350 
VAL C   O    doub N N 351 
VAL C   OXT  sing N N 352 
VAL CB  CG1  sing N N 353 
VAL CB  CG2  sing N N 354 
VAL CB  HB   sing N N 355 
VAL CG1 HG11 sing N N 356 
VAL CG1 HG12 sing N N 357 
VAL CG1 HG13 sing N N 358 
VAL CG2 HG21 sing N N 359 
VAL CG2 HG22 sing N N 360 
VAL CG2 HG23 sing N N 361 
VAL OXT HXT  sing N N 362 
WUP C31 C32  doub Y N 363 
WUP C31 C30  sing Y N 364 
WUP C32 C21  sing Y N 365 
WUP C30 C29  doub Y N 366 
WUP C23 C24  doub Y N 367 
WUP C23 C22  sing Y N 368 
WUP C24 C25  sing Y N 369 
WUP C11 C10  doub N N 370 
WUP C11 C12  sing N N 371 
WUP C10 C9   sing N N 372 
WUP C21 C18  sing N N 373 
WUP C21 C28  doub Y N 374 
WUP C12 C18  doub N N 375 
WUP C12 N3   sing N N 376 
WUP C9  C17  sing N N 377 
WUP C9  N3   doub N N 378 
WUP C17 C16  doub N N 379 
WUP C18 C8   sing N N 380 
WUP N3  FE   sing N N 381 
WUP C16 C15  sing N N 382 
WUP C16 N4   sing N N 383 
WUP C15 C14  doub N N 384 
WUP N4  FE   sing N N 385 
WUP N4  C13  sing N N 386 
WUP C8  C7   doub Y N 387 
WUP C8  N2   sing Y N 388 
WUP FE  N2   sing N N 389 
WUP FE  N1   sing N N 390 
WUP C14 C13  sing N N 391 
WUP C13 C20  doub N N 392 
WUP C7  C6   sing Y N 393 
WUP N2  C5   sing Y N 394 
WUP C20 C22  sing N N 395 
WUP C20 C1   sing N N 396 
WUP C29 C28  sing Y N 397 
WUP C6  C5   doub Y N 398 
WUP C22 C27  doub Y N 399 
WUP C25 C26  doub Y N 400 
WUP N1  C1   doub N N 401 
WUP N1  C4   sing N N 402 
WUP C5  C19  sing N N 403 
WUP C1  C2   sing N N 404 
WUP C4  C19  doub N N 405 
WUP C4  C3   sing N N 406 
WUP C2  C3   doub N N 407 
WUP C27 C26  sing Y N 408 
WUP C32 H1   sing N N 409 
WUP C31 H2   sing N N 410 
WUP C30 H3   sing N N 411 
WUP C29 H4   sing N N 412 
WUP C28 H5   sing N N 413 
WUP C7  H6   sing N N 414 
WUP C6  H7   sing N N 415 
WUP C19 H8   sing N N 416 
WUP C3  H9   sing N N 417 
WUP C2  H10  sing N N 418 
WUP C11 H11  sing N N 419 
WUP C10 H12  sing N N 420 
WUP C17 H13  sing N N 421 
WUP C15 H14  sing N N 422 
WUP C14 H15  sing N N 423 
WUP C27 H16  sing N N 424 
WUP C26 H17  sing N N 425 
WUP C25 H18  sing N N 426 
WUP C24 H19  sing N N 427 
WUP C23 H20  sing N N 428 
# 
loop_
_pdbx_audit_support.funding_organization 
_pdbx_audit_support.country 
_pdbx_audit_support.grant_number 
_pdbx_audit_support.ordinal 
'National Science Foundation (NSF, United States)'                                         'United States' ? 1 
'National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)' 'United States' ? 2 
# 
_pdbx_initial_refinement_model.id               1 
_pdbx_initial_refinement_model.entity_id_list   ? 
_pdbx_initial_refinement_model.type             'in silico model' 
_pdbx_initial_refinement_model.source_name      Other 
_pdbx_initial_refinement_model.accession_code   ? 
_pdbx_initial_refinement_model.details          ESMfold 
# 
_space_group.name_H-M_alt     'I 41 2 2' 
_space_group.name_Hall        'I 4bw 2bw' 
_space_group.IT_number        98 
_space_group.crystal_system   tetragonal 
_space_group.id               1 
# 
_atom_sites.entry_id                    9CTE 
_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]   0.014031 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.000000 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.014031 
_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]   0.008700 
_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 
_atom_type.scat_dispersion_real 
_atom_type.scat_dispersion_imag 
_atom_type.scat_Cromer_Mann_a1 
_atom_type.scat_Cromer_Mann_a2 
_atom_type.scat_Cromer_Mann_a3 
_atom_type.scat_Cromer_Mann_a4 
_atom_type.scat_Cromer_Mann_b1 
_atom_type.scat_Cromer_Mann_b2 
_atom_type.scat_Cromer_Mann_b3 
_atom_type.scat_Cromer_Mann_b4 
_atom_type.scat_Cromer_Mann_c 
_atom_type.scat_source 
_atom_type.scat_dispersion_source 
C  ? ? 3.54356  2.42580 ? ? 25.62398 1.50364  ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
CL ? ? 9.50761  7.44341 ? ? 1.04373  23.83732 ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
FE ? ? 20.90327 4.99816 ? ? 2.55100  38.46870 ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
H  ? ? 0.51345  0.48472 ? ? 24.73122 6.32584  ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
N  ? ? 4.01032  2.96436 ? ? 19.97189 1.75589  ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
O  ? ? 4.49882  3.47563 ? ? 15.80542 1.70748  ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
# 
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   . THR A 1 23  ? 6.08106  9.91865  23.73181 1.000 71.78175 ? 1   THR A N   1 
ATOM   2   C  CA  . THR A 1 23  ? 5.18625  10.10050 22.58995 1.000 73.54152 ? 1   THR A CA  1 
ATOM   3   C  C   . THR A 1 23  ? 5.02013  8.78527  21.81291 1.000 77.66148 ? 1   THR A C   1 
ATOM   4   O  O   . THR A 1 23  ? 5.29700  7.69162  22.33485 1.000 71.46175 ? 1   THR A O   1 
ATOM   5   C  CB  . THR A 1 23  ? 5.72268  11.21406 21.63203 1.000 78.84243 ? 1   THR A CB  1 
ATOM   6   O  OG1 . THR A 1 23  ? 4.73618  11.56888 20.64351 1.000 77.80237 ? 1   THR A OG1 1 
ATOM   7   C  CG2 . THR A 1 23  ? 6.97922  10.72818 20.94005 1.000 70.12672 ? 1   THR A CG2 1 
ATOM   8   N  N   . THR A 1 24  ? 4.56860  8.91837  20.56249 1.000 79.90779 ? 2   THR A N   1 
ATOM   9   C  CA  . THR A 1 24  ? 4.47204  7.81039  19.62352 1.000 74.18494 ? 2   THR A CA  1 
ATOM   10  C  C   . THR A 1 24  ? 5.86524  7.23444  19.34686 1.000 68.22485 ? 2   THR A C   1 
ATOM   11  O  O   . THR A 1 24  ? 6.89300  7.79976  19.72673 1.000 65.17359 ? 2   THR A O   1 
ATOM   12  C  CB  . THR A 1 24  ? 3.79400  8.28871  18.32808 1.000 75.39834 ? 2   THR A CB  1 
ATOM   13  O  OG1 . THR A 1 24  ? 3.70718  7.22379  17.36682 1.000 82.29867 ? 2   THR A OG1 1 
ATOM   14  C  CG2 . THR A 1 24  ? 4.56558  9.45205  17.71630 1.000 69.13846 ? 2   THR A CG2 1 
ATOM   15  N  N   . ASN A 1 25  ? 5.88464  6.07079  18.69416 1.000 71.03269 ? 3   ASN A N   1 
ATOM   16  C  CA  . ASN A 1 25  ? 7.11154  5.54572  18.10573 1.000 67.57921 ? 3   ASN A CA  1 
ATOM   17  C  C   . ASN A 1 25  ? 7.59310  6.37890  16.91400 1.000 70.35110 ? 3   ASN A C   1 
ATOM   18  O  O   . ASN A 1 25  ? 8.74966  6.23112  16.49601 1.000 63.78551 ? 3   ASN A O   1 
ATOM   19  C  CB  . ASN A 1 25  ? 6.88207  4.08363  17.70070 1.000 69.08399 ? 3   ASN A CB  1 
ATOM   20  C  CG  . ASN A 1 25  ? 7.79528  3.62372  16.57094 1.000 71.84830 ? 3   ASN A CG  1 
ATOM   21  O  OD1 . ASN A 1 25  ? 8.97061  3.32201  16.78912 1.000 75.10475 ? 3   ASN A OD1 1 
ATOM   22  N  ND2 . ASN A 1 25  ? 7.24900  3.54980  15.35821 1.000 72.52934 ? 3   ASN A ND2 1 
ATOM   23  N  N   . ASP A 1 26  ? 6.74871  7.26673  16.36545 1.000 68.31257 ? 4   ASP A N   1 
ATOM   24  C  CA  . ASP A 1 26  ? 7.18546  8.12458  15.27013 1.000 64.04565 ? 4   ASP A CA  1 
ATOM   25  C  C   . ASP A 1 26  ? 8.10153  9.23169  15.73400 1.000 59.87134 ? 4   ASP A C   1 
ATOM   26  O  O   . ASP A 1 26  ? 9.02595  9.61171  15.00496 1.000 56.05198 ? 4   ASP A O   1 
ATOM   27  C  CB  . ASP A 1 26  ? 6.00325  8.74274  14.54238 1.000 65.17492 ? 4   ASP A CB  1 
ATOM   28  C  CG  . ASP A 1 26  ? 5.46778  7.83420  13.48189 1.000 72.62499 ? 4   ASP A CG  1 
ATOM   29  O  OD1 . ASP A 1 26  ? 4.48718  8.20751  12.81874 1.000 77.97766 ? 4   ASP A OD1 1 
ATOM   30  O  OD2 . ASP A 1 26  ? 6.02898  6.72208  13.33335 1.000 74.86221 ? 4   ASP A OD2 1 
ATOM   31  N  N   . GLU A 1 27  ? 7.89919  9.76498  16.92844 1.000 62.17677 ? 5   GLU A N   1 
ATOM   32  C  CA  . GLU A 1 27  ? 8.92658  10.66368 17.41817 1.000 59.82357 ? 5   GLU A CA  1 
ATOM   33  C  C   . GLU A 1 27  ? 10.22588 9.90605  17.71184 1.000 55.86077 ? 5   GLU A C   1 
ATOM   34  O  O   . GLU A 1 27  ? 11.28833 10.30832 17.24287 1.000 56.03039 ? 5   GLU A O   1 
ATOM   35  C  CB  . GLU A 1 27  ? 8.42440  11.44930 18.61697 1.000 61.62230 ? 5   GLU A CB  1 
ATOM   36  C  CG  . GLU A 1 27  ? 9.49537  12.22468 19.42547 1.000 69.91061 ? 5   GLU A CG  1 
ATOM   37  C  CD  . GLU A 1 27  ? 10.50277 13.05161 18.58370 1.000 65.23408 ? 5   GLU A CD  1 
ATOM   38  O  OE1 . GLU A 1 27  ? 10.04294 14.10182 17.98490 1.000 64.22666 ? 5   GLU A OE1 1 
ATOM   39  O  OE2 . GLU A 1 27  ? 11.70654 12.59584 18.57938 1.000 65.56659 ? 5   GLU A OE2 1 
ATOM   40  N  N   . GLU A 1 28  ? 10.18103 8.78340  18.43541 1.000 56.68612 ? 6   GLU A N   1 
ATOM   41  C  CA  . GLU A 1 28  ? 11.43809 8.06701  18.66407 1.000 51.60771 ? 6   GLU A CA  1 
ATOM   42  C  C   . GLU A 1 28  ? 12.24249 7.94011  17.36337 1.000 49.82237 ? 6   GLU A C   1 
ATOM   43  O  O   . GLU A 1 28  ? 13.44742 8.22453  17.35696 1.000 43.75125 ? 6   GLU A O   1 
ATOM   44  C  CB  . GLU A 1 28  ? 11.19259 6.70561  19.30815 1.000 53.79740 ? 6   GLU A CB  1 
ATOM   45  C  CG  . GLU A 1 28  ? 12.44408 6.01624  19.71331 1.000 54.17935 ? 6   GLU A CG  1 
ATOM   46  C  CD  . GLU A 1 28  ? 12.09401 4.88557  20.59065 1.000 62.25642 ? 6   GLU A CD  1 
ATOM   47  O  OE1 . GLU A 1 28  ? 10.96537 4.96223  21.12773 1.000 60.16882 ? 6   GLU A OE1 1 
ATOM   48  O  OE2 . GLU A 1 28  ? 12.89649 3.92696  20.72575 1.000 62.80145 ? 6   GLU A OE2 1 
ATOM   49  N  N   . ILE A 1 29  ? 11.56814 7.65650  16.22682 1.000 50.82531 ? 7   ILE A N   1 
ATOM   50  C  CA  . ILE A 1 29  ? 12.25053 7.60729  14.92104 1.000 49.26551 ? 7   ILE A CA  1 
ATOM   51  C  C   . ILE A 1 29  ? 12.77650 8.98048  14.51947 1.000 44.71205 ? 7   ILE A C   1 
ATOM   52  O  O   . ILE A 1 29  ? 13.89971 9.10273  14.00351 1.000 36.95992 ? 7   ILE A O   1 
ATOM   53  C  CB  . ILE A 1 29  ? 11.33093 7.04970  13.81513 1.000 46.54351 ? 7   ILE A CB  1 
ATOM   54  C  CG1 . ILE A 1 29  ? 11.26761 5.53165  13.86954 1.000 49.90596 ? 7   ILE A CG1 1 
ATOM   55  C  CG2 . ILE A 1 29  ? 11.84170 7.46106  12.45395 1.000 44.45093 ? 7   ILE A CG2 1 
ATOM   56  C  CD1 . ILE A 1 29  ? 10.12100 4.96977  13.09678 1.000 56.91683 ? 7   ILE A CD1 1 
ATOM   57  N  N   . ALA A 1 30  ? 11.95535 10.02887 14.69722 1.000 40.08323 ? 8   ALA A N   1 
ATOM   58  C  CA  . ALA A 1 30  ? 12.41453 11.37649 14.36698 1.000 39.10871 ? 8   ALA A CA  1 
ATOM   59  C  C   . ALA A 1 30  ? 13.63259 11.74992 15.19357 1.000 37.34283 ? 8   ALA A C   1 
ATOM   60  O  O   . ALA A 1 30  ? 14.58909 12.33777 14.67138 1.000 37.17154 ? 8   ALA A O   1 
ATOM   61  C  CB  . ALA A 1 30  ? 11.29925 12.40025 14.56751 1.000 30.41204 ? 8   ALA A CB  1 
ATOM   62  N  N   . ARG A 1 31  ? 13.62394 11.38497 16.47603 1.000 36.39582 ? 9   ARG A N   1 
ATOM   63  C  CA  . ARG A 1 31  ? 14.73705 11.70497 17.36226 1.000 35.79460 ? 9   ARG A CA  1 
ATOM   64  C  C   . ARG A 1 31  ? 15.97853 10.93169 16.96189 1.000 36.23485 ? 9   ARG A C   1 
ATOM   65  O  O   . ARG A 1 31  ? 17.09621 11.45887 17.03692 1.000 37.68568 ? 9   ARG A O   1 
ATOM   66  C  CB  . ARG A 1 31  ? 14.34620 11.40390 18.81956 1.000 38.11991 ? 9   ARG A CB  1 
ATOM   67  C  CG  . ARG A 1 31  ? 15.33503 11.89712 19.88654 1.000 37.95989 ? 9   ARG A CG  1 
ATOM   68  C  CD  . ARG A 1 31  ? 16.18329 10.76085 20.43724 1.000 39.49513 ? 9   ARG A CD  1 
ATOM   69  N  NE  . ARG A 1 31  ? 15.40775 9.85450  21.28115 1.000 40.68416 ? 9   ARG A NE  1 
ATOM   70  C  CZ  . ARG A 1 31  ? 15.84192 8.67496  21.70973 1.000 43.79144 ? 9   ARG A CZ  1 
ATOM   71  N  NH1 . ARG A 1 31  ? 17.06823 8.24504  21.44234 1.000 39.18258 ? 9   ARG A NH1 1 
ATOM   72  N  NH2 . ARG A 1 31  ? 15.02562 7.90038  22.42040 1.000 42.44015 ? 9   ARG A NH2 1 
ATOM   73  N  N   . LYS A 1 32  ? 15.80875 9.68264  16.53800 1.000 34.61483 ? 10  LYS A N   1 
ATOM   74  C  CA  . LYS A 1 32  ? 16.97049 8.87692  16.18546 1.000 33.58478 ? 10  LYS A CA  1 
ATOM   75  C  C   . LYS A 1 32  ? 17.51622 9.26782  14.81292 1.000 36.50924 ? 10  LYS A C   1 
ATOM   76  O  O   . LYS A 1 32  ? 18.73716 9.22476  14.59735 1.000 35.82090 ? 10  LYS A O   1 
ATOM   77  C  CB  . LYS A 1 32  ? 16.60457 7.39713  16.25726 1.000 37.51711 ? 10  LYS A CB  1 
ATOM   78  C  CG  . LYS A 1 32  ? 16.73718 6.80724  17.66341 1.000 42.00583 ? 10  LYS A CG  1 
ATOM   79  C  CD  . LYS A 1 32  ? 15.83903 5.58425  17.83179 1.000 45.76645 ? 10  LYS A CD  1 
ATOM   80  C  CE  . LYS A 1 32  ? 15.73379 5.14010  19.29639 1.000 47.56233 ? 10  LYS A CE  1 
ATOM   81  N  NZ  . LYS A 1 32  ? 16.70973 4.05611  19.61536 1.000 52.63112 ? 10  LYS A NZ  1 
ATOM   82  N  N   . LEU A 1 33  ? 16.65028 9.67464  13.87651 1.000 33.38469 ? 11  LEU A N   1 
ATOM   83  C  CA  . LEU A 1 33  ? 17.16664 10.24739 12.63194 1.000 38.89637 ? 11  LEU A CA  1 
ATOM   84  C  C   . LEU A 1 33  ? 18.05021 11.43436 12.95499 1.000 32.83547 ? 11  LEU A C   1 
ATOM   85  O  O   . LEU A 1 33  ? 19.16409 11.57830 12.42880 1.000 30.64384 ? 11  LEU A O   1 
ATOM   86  C  CB  . LEU A 1 33  ? 16.02206 10.68406 11.69620 1.000 33.09779 ? 11  LEU A CB  1 
ATOM   87  C  CG  . LEU A 1 33  ? 15.28465 9.58514  10.93101 1.000 38.72952 ? 11  LEU A CG  1 
ATOM   88  C  CD1 . LEU A 1 33  ? 14.06755 10.12292 10.21135 1.000 34.80772 ? 11  LEU A CD1 1 
ATOM   89  C  CD2 . LEU A 1 33  ? 16.23055 8.88488  9.94925  1.000 35.22838 ? 11  LEU A CD2 1 
ATOM   90  N  N   . LYS A 1 34  ? 17.56727 12.28051 13.85929 1.000 29.64576 ? 12  LYS A N   1 
ATOM   91  C  CA  . LYS A 1 34  ? 18.28860 13.49073 14.21259 1.000 32.85682 ? 12  LYS A CA  1 
ATOM   92  C  C   . LYS A 1 34  ? 19.59034 13.15348 14.93425 1.000 32.88465 ? 12  LYS A C   1 
ATOM   93  O  O   . LYS A 1 34  ? 20.64908 13.74131 14.64805 1.000 29.74146 ? 12  LYS A O   1 
ATOM   94  C  CB  . LYS A 1 34  ? 17.35490 14.37449 15.04110 1.000 32.59982 ? 12  LYS A CB  1 
ATOM   95  C  CG  . LYS A 1 34  ? 17.98546 15.59123 15.64190 1.000 36.57144 ? 12  LYS A CG  1 
ATOM   96  C  CD  . LYS A 1 34  ? 16.97561 16.76398 15.77872 1.000 38.65206 ? 12  LYS A CD  1 
ATOM   97  C  CE  . LYS A 1 34  ? 15.91262 16.55557 16.83099 1.000 35.15200 ? 12  LYS A CE  1 
ATOM   98  N  NZ  . LYS A 1 34  ? 15.63411 17.82027 17.57596 1.000 36.50591 ? 12  LYS A NZ  1 
ATOM   99  N  N   . GLN A 1 35  ? 19.55074 12.16908 15.83076 1.000 29.48848 ? 13  GLN A N   1 
ATOM   100 C  CA  . GLN A 1 35  ? 20.77313 11.73190 16.50616 1.000 33.14769 ? 13  GLN A CA  1 
ATOM   101 C  C   . GLN A 1 35  ? 21.78156 11.17432 15.51786 1.000 34.67798 ? 13  GLN A C   1 
ATOM   102 O  O   . GLN A 1 35  ? 22.96286 11.53286 15.55642 1.000 36.07368 ? 13  GLN A O   1 
ATOM   103 C  CB  . GLN A 1 35  ? 20.46276 10.67210 17.55893 1.000 34.38581 ? 13  GLN A CB  1 
ATOM   104 C  CG  . GLN A 1 35  ? 19.79275 11.18266 18.80063 1.000 39.13973 ? 13  GLN A CG  1 
ATOM   105 C  CD  . GLN A 1 35  ? 19.65470 10.08586 19.82751 1.000 43.43398 ? 13  GLN A CD  1 
ATOM   106 O  OE1 . GLN A 1 35  ? 18.96865 9.09073  19.59178 1.000 46.47359 ? 13  GLN A OE1 1 
ATOM   107 N  NE2 . GLN A 1 35  ? 20.34255 10.23803 20.95624 1.000 44.77920 ? 13  GLN A NE2 1 
ATOM   108 N  N   . THR A 1 36  ? 21.35411 10.25564 14.64671 1.000 29.46161 ? 14  THR A N   1 
ATOM   109 C  CA  . THR A 1 36  ? 22.35473 9.65882  13.76714 1.000 33.88465 ? 14  THR A CA  1 
ATOM   110 C  C   . THR A 1 36  ? 22.94952 10.70058 12.82502 1.000 34.49801 ? 14  THR A C   1 
ATOM   111 O  O   . THR A 1 36  ? 24.15456 10.68230 12.55800 1.000 31.85838 ? 14  THR A O   1 
ATOM   112 C  CB  . THR A 1 36  ? 21.76535 8.48814  13.00150 1.000 32.80213 ? 14  THR A CB  1 
ATOM   113 O  OG1 . THR A 1 36  ? 20.50295 8.87753  12.45236 1.000 36.46863 ? 14  THR A OG1 1 
ATOM   114 C  CG2 . THR A 1 36  ? 21.56295 7.32860  13.94079 1.000 36.60953 ? 14  THR A CG2 1 
ATOM   115 N  N   . ALA A 1 37  ? 22.13272 11.64901 12.34377 1.000 29.47276 ? 15  ALA A N   1 
ATOM   116 C  CA  . ALA A 1 37  ? 22.70302 12.74172 11.54903 1.000 31.91842 ? 15  ALA A CA  1 
ATOM   117 C  C   . ALA A 1 37  ? 23.77910 13.48863 12.33947 1.000 36.99750 ? 15  ALA A C   1 
ATOM   118 O  O   . ALA A 1 37  ? 24.82041 13.85639 11.76932 1.000 31.40598 ? 15  ALA A O   1 
ATOM   119 C  CB  . ALA A 1 37  ? 21.60702 13.70682 11.08850 1.000 26.64784 ? 15  ALA A CB  1 
ATOM   120 N  N   . ASP A 1 38  ? 23.54938 13.71142 13.65247 1.000 30.04784 ? 16  ASP A N   1 
ATOM   121 C  CA  . ASP A 1 38  ? 24.53462 14.42393 14.47381 1.000 30.47352 ? 16  ASP A CA  1 
ATOM   122 C  C   . ASP A 1 38  ? 25.79856 13.59693 14.68408 1.000 34.34006 ? 16  ASP A C   1 
ATOM   123 O  O   . ASP A 1 38  ? 26.90437 14.15113 14.71844 1.000 32.55487 ? 16  ASP A O   1 
ATOM   124 C  CB  . ASP A 1 38  ? 23.92438 14.81183 15.81309 1.000 34.77068 ? 16  ASP A CB  1 
ATOM   125 C  CG  . ASP A 1 38  ? 22.81312 15.83915 15.65838 1.000 39.59277 ? 16  ASP A CG  1 
ATOM   126 O  OD1 . ASP A 1 38  ? 22.07798 16.08899 16.62849 1.000 38.46059 ? 16  ASP A OD1 1 
ATOM   127 O  OD2 . ASP A 1 38  ? 22.66577 16.39414 14.54605 1.000 37.76711 ? 16  ASP A OD2 1 
ATOM   128 N  N   . GLU A 1 39  ? 25.65587 12.27563 14.84678 1.000 29.60242 ? 17  GLU A N   1 
ATOM   129 C  CA  . GLU A 1 39  ? 26.82256 11.40492 14.85848 1.000 27.80874 ? 17  GLU A CA  1 
ATOM   130 C  C   . GLU A 1 39  ? 27.61925 11.53415 13.56794 1.000 34.09786 ? 17  GLU A C   1 
ATOM   131 O  O   . GLU A 1 39  ? 28.83830 11.73016 13.59615 1.000 31.21424 ? 17  GLU A O   1 
ATOM   132 C  CB  . GLU A 1 39  ? 26.38661 9.95750  15.08990 1.000 30.38789 ? 17  GLU A CB  1 
ATOM   133 C  CG  . GLU A 1 39  ? 26.06886 9.64751  16.54951 1.000 34.29958 ? 17  GLU A CG  1 
ATOM   134 C  CD  . GLU A 1 39  ? 25.23104 8.39280  16.68363 1.000 50.29054 ? 17  GLU A CD  1 
ATOM   135 O  OE1 . GLU A 1 39  ? 25.47481 7.45857  15.88246 1.000 48.23191 ? 17  GLU A OE1 1 
ATOM   136 O  OE2 . GLU A 1 39  ? 24.31938 8.34050  17.56411 1.000 49.46959 ? 17  GLU A OE2 1 
ATOM   137 N  N   . ALA A 1 40  ? 26.95155 11.43868 12.40737 1.000 35.78847 ? 18  ALA A N   1 
ATOM   138 C  CA  . ALA A 1 40  ? 27.69224 11.53943 11.14591 1.000 32.78783 ? 18  ALA A CA  1 
ATOM   139 C  C   . ALA A 1 40  ? 28.37200 12.89783 11.01072 1.000 34.02522 ? 18  ALA A C   1 
ATOM   140 O  O   . ALA A 1 40  ? 29.54291 12.97356 10.62009 1.000 34.47683 ? 18  ALA A O   1 
ATOM   141 C  CB  . ALA A 1 40  ? 26.76807 11.28493 9.96102  1.000 31.28598 ? 18  ALA A CB  1 
ATOM   142 N  N   . ILE A 1 41  ? 27.66524 13.98076 11.35668 1.000 31.76049 ? 19  ILE A N   1 
ATOM   143 C  CA  . ILE A 1 41  ? 28.23623 15.32848 11.26435 1.000 31.28409 ? 19  ILE A CA  1 
ATOM   144 C  C   . ILE A 1 41  ? 29.46502 15.44753 12.14815 1.000 36.94447 ? 19  ILE A C   1 
ATOM   145 O  O   . ILE A 1 41  ? 30.49628 16.01531 11.75802 1.000 34.48140 ? 19  ILE A O   1 
ATOM   146 C  CB  . ILE A 1 41  ? 27.18748 16.37732 11.66610 1.000 29.14826 ? 19  ILE A CB  1 
ATOM   147 C  CG1 . ILE A 1 41  ? 26.16571 16.56057 10.54800 1.000 32.10006 ? 19  ILE A CG1 1 
ATOM   148 C  CG2 . ILE A 1 41  ? 27.87597 17.68308 12.02602 1.000 33.58354 ? 19  ILE A CG2 1 
ATOM   149 C  CD1 . ILE A 1 41  ? 24.83330 17.09059 11.03246 1.000 36.38646 ? 19  ILE A CD1 1 
ATOM   150 N  N   . GLN A 1 42  ? 29.33686 14.98010 13.38560 1.000 35.95588 ? 20  GLN A N   1 
ATOM   151 C  CA  . GLN A 1 42  ? 30.46156 14.96575 14.30309 1.000 39.44100 ? 20  GLN A CA  1 
ATOM   152 C  C   . GLN A 1 42  ? 31.61102 14.16826 13.72387 1.000 37.70862 ? 20  GLN A C   1 
ATOM   153 O  O   . GLN A 1 42  ? 32.75554 14.63056 13.67230 1.000 36.99998 ? 20  GLN A O   1 
ATOM   154 C  CB  . GLN A 1 42  ? 30.00858 14.35409 15.61603 1.000 37.39778 ? 20  GLN A CB  1 
ATOM   155 C  CG  . GLN A 1 42  ? 30.82415 14.74283 16.77416 1.000 45.21681 ? 20  GLN A CG  1 
ATOM   156 C  CD  . GLN A 1 42  ? 30.23560 14.18741 18.04054 1.000 51.09953 ? 20  GLN A CD  1 
ATOM   157 O  OE1 . GLN A 1 42  ? 29.72276 13.05857 18.04812 1.000 55.43611 ? 20  GLN A OE1 1 
ATOM   158 N  NE2 . GLN A 1 42  ? 30.28336 14.97228 19.12069 1.000 48.08541 ? 20  GLN A NE2 1 
ATOM   159 N  N   . LEU A 1 43  ? 31.30422 12.95222 13.27971 1.000 32.26721 ? 21  LEU A N   1 
ATOM   160 C  CA  . LEU A 1 43  ? 32.33516 12.02147 12.85330 1.000 35.91141 ? 21  LEU A CA  1 
ATOM   161 C  C   . LEU A 1 43  ? 32.99986 12.49731 11.57222 1.000 41.50425 ? 21  LEU A C   1 
ATOM   162 O  O   . LEU A 1 43  ? 34.21133 12.33550 11.40478 1.000 43.52629 ? 21  LEU A O   1 
ATOM   163 C  CB  . LEU A 1 43  ? 31.73005 10.62698 12.67648 1.000 30.69709 ? 21  LEU A CB  1 
ATOM   164 C  CG  . LEU A 1 43  ? 31.35773 9.90352  13.97050 1.000 33.06204 ? 21  LEU A CG  1 
ATOM   165 C  CD1 . LEU A 1 43  ? 30.46357 8.71971  13.68272 1.000 33.83899 ? 21  LEU A CD1 1 
ATOM   166 C  CD2 . LEU A 1 43  ? 32.63593 9.43340  14.58595 1.000 40.49293 ? 21  LEU A CD2 1 
ATOM   167 N  N   . PHE A 1 44  ? 32.22154 13.09127 10.65277 1.000 33.36857 ? 22  PHE A N   1 
ATOM   168 C  CA  . PHE A 1 44  ? 32.83238 13.60831 9.44299  1.000 34.54519 ? 22  PHE A CA  1 
ATOM   169 C  C   . PHE A 1 44  ? 33.82183 14.72824 9.75649  1.000 39.30169 ? 22  PHE A C   1 
ATOM   170 O  O   . PHE A 1 44  ? 34.92118 14.77202 9.19118  1.000 40.39765 ? 22  PHE A O   1 
ATOM   171 C  CB  . PHE A 1 44  ? 31.77416 14.09234 8.45435  1.000 37.64752 ? 22  PHE A CB  1 
ATOM   172 C  CG  . PHE A 1 44  ? 32.37717 14.64152 7.20196  1.000 32.86874 ? 22  PHE A CG  1 
ATOM   173 C  CD1 . PHE A 1 44  ? 33.04747 13.80936 6.33647  1.000 31.35472 ? 22  PHE A CD1 1 
ATOM   174 C  CD2 . PHE A 1 44  ? 32.34869 15.99493 6.93904  1.000 37.71387 ? 22  PHE A CD2 1 
ATOM   175 C  CE1 . PHE A 1 44  ? 33.66139 14.31253 5.21058  1.000 35.38350 ? 22  PHE A CE1 1 
ATOM   176 C  CE2 . PHE A 1 44  ? 32.95542 16.50863 5.81948  1.000 38.56112 ? 22  PHE A CE2 1 
ATOM   177 C  CZ  . PHE A 1 44  ? 33.61011 15.66217 4.94923  1.000 39.41903 ? 22  PHE A CZ  1 
ATOM   178 N  N   . GLN A 1 45  ? 33.46651 15.63289 10.66943 1.000 38.26980 ? 23  GLN A N   1 
ATOM   179 C  CA  . GLN A 1 45  ? 34.43435 16.63957 11.08095 1.000 41.30037 ? 23  GLN A CA  1 
ATOM   180 C  C   . GLN A 1 45  ? 35.73219 16.02130 11.59212 1.000 40.66076 ? 23  GLN A C   1 
ATOM   181 O  O   . GLN A 1 45  ? 36.80315 16.56963 11.35072 1.000 44.00506 ? 23  GLN A O   1 
ATOM   182 C  CB  . GLN A 1 45  ? 33.83121 17.55494 12.13964 1.000 41.93546 ? 23  GLN A CB  1 
ATOM   183 C  CG  . GLN A 1 45  ? 34.34463 18.98925 12.05241 1.000 46.88383 ? 23  GLN A CG  1 
ATOM   184 C  CD  . GLN A 1 45  ? 34.57934 19.47228 10.60720 1.000 57.70194 ? 23  GLN A CD  1 
ATOM   185 O  OE1 . GLN A 1 45  ? 35.71427 19.80392 10.24682 1.000 66.23686 ? 23  GLN A OE1 1 
ATOM   186 N  NE2 . GLN A 1 45  ? 33.51339 19.53183 9.78824  1.000 54.96252 ? 23  GLN A NE2 1 
ATOM   187 N  N   . ARG A 1 46  ? 35.66957 14.88956 12.29108 1.000 43.88720 ? 24  ARG A N   1 
ATOM   188 C  CA  . ARG A 1 46  ? 36.90475 14.31424 12.81911 1.000 47.79424 ? 24  ARG A CA  1 
ATOM   189 C  C   . ARG A 1 46  ? 37.68210 13.56582 11.73912 1.000 50.45918 ? 24  ARG A C   1 
ATOM   190 O  O   . ARG A 1 46  ? 38.90458 13.69630 11.64056 1.000 48.22010 ? 24  ARG A O   1 
ATOM   191 C  CB  . ARG A 1 46  ? 36.60839 13.38443 13.99722 1.000 44.13641 ? 24  ARG A CB  1 
ATOM   192 C  CG  . ARG A 1 46  ? 37.84213 13.11940 14.86336 1.000 58.89882 ? 24  ARG A CG  1 
ATOM   193 C  CD  . ARG A 1 46  ? 37.50797 12.65059 16.28488 1.000 64.29586 ? 24  ARG A CD  1 
ATOM   194 N  NE  . ARG A 1 46  ? 37.55479 11.19659 16.42702 1.000 58.16458 ? 24  ARG A NE  1 
ATOM   195 C  CZ  . ARG A 1 46  ? 36.50291 10.44472 16.72214 1.000 59.77720 ? 24  ARG A CZ  1 
ATOM   196 N  NH1 . ARG A 1 46  ? 35.31170 10.98173 16.94172 1.000 58.36808 ? 24  ARG A NH1 1 
ATOM   197 N  NH2 . ARG A 1 46  ? 36.65041 9.12151  16.81343 1.000 60.96750 ? 24  ARG A NH2 1 
ATOM   198 N  N   . LEU A 1 47  ? 37.00470 12.73024 10.95758 1.000 45.12009 ? 25  LEU A N   1 
ATOM   199 C  CA  . LEU A 1 47  ? 37.65346 12.11322 9.81010  1.000 47.12254 ? 25  LEU A CA  1 
ATOM   200 C  C   . LEU A 1 47  ? 38.37315 13.16198 8.97971  1.000 46.60494 ? 25  LEU A C   1 
ATOM   201 O  O   . LEU A 1 47  ? 39.51176 12.96257 8.55255  1.000 46.26045 ? 25  LEU A O   1 
ATOM   202 C  CB  . LEU A 1 47  ? 36.61099 11.38449 8.95668  1.000 50.75808 ? 25  LEU A CB  1 
ATOM   203 C  CG  . LEU A 1 47  ? 37.08802 10.50393 7.78697  1.000 44.45885 ? 25  LEU A CG  1 
ATOM   204 C  CD1 . LEU A 1 47  ? 37.32696 9.05374  8.23767  1.000 53.03002 ? 25  LEU A CD1 1 
ATOM   205 C  CD2 . LEU A 1 47  ? 36.10824 10.54288 6.65382  1.000 39.21319 ? 25  LEU A CD2 1 
ATOM   206 N  N   . ARG A 1 48  ? 37.72621 14.30490 8.77236  1.000 46.11031 ? 26  ARG A N   1 
ATOM   207 C  CA  . ARG A 1 48  ? 38.26156 15.32430 7.88247  1.000 50.00693 ? 26  ARG A CA  1 
ATOM   208 C  C   . ARG A 1 48  ? 39.63705 15.79633 8.32125  1.000 52.25187 ? 26  ARG A C   1 
ATOM   209 O  O   . ARG A 1 48  ? 40.49565 16.11810 7.50127  1.000 54.12580 ? 26  ARG A O   1 
ATOM   210 C  CB  . ARG A 1 48  ? 37.26783 16.48517 7.82291  1.000 50.58963 ? 26  ARG A CB  1 
ATOM   211 C  CG  . ARG A 1 48  ? 37.76318 17.67017 7.06595  1.000 56.38016 ? 26  ARG A CG  1 
ATOM   212 C  CD  . ARG A 1 48  ? 36.68633 18.23514 6.16502  1.000 57.81498 ? 26  ARG A CD  1 
ATOM   213 N  NE  . ARG A 1 48  ? 37.00687 19.58845 5.72604  1.000 61.32086 ? 26  ARG A NE  1 
ATOM   214 C  CZ  . ARG A 1 48  ? 37.01475 20.64373 6.52975  1.000 59.70875 ? 26  ARG A CZ  1 
ATOM   215 N  NH1 . ARG A 1 48  ? 36.80449 20.52196 7.83360  1.000 60.80647 ? 26  ARG A NH1 1 
ATOM   216 N  NH2 . ARG A 1 48  ? 37.23605 21.84901 6.01314  1.000 62.20418 ? 26  ARG A NH2 1 
ATOM   217 N  N   . GLU A 1 49  ? 39.87805 15.80461 9.60003  1.000 53.27689 ? 27  GLU A N   1 
ATOM   218 C  CA  . GLU A 1 49  ? 41.09092 16.34267 10.16891 1.000 56.43013 ? 27  GLU A CA  1 
ATOM   219 C  C   . GLU A 1 49  ? 42.12802 15.30510 10.46596 1.000 53.64177 ? 27  GLU A C   1 
ATOM   220 O  O   . GLU A 1 49  ? 43.31401 15.63250 10.55354 1.000 55.52452 ? 27  GLU A O   1 
ATOM   221 C  CB  . GLU A 1 49  ? 40.70644 16.92082 11.46143 1.000 51.51062 ? 27  GLU A CB  1 
ATOM   222 C  CG  . GLU A 1 49  ? 39.67522 16.04786 11.85446 1.000 58.44478 ? 27  GLU A CG  1 
ATOM   223 C  CD  . GLU A 1 49  ? 39.01213 16.66398 12.98969 1.000 66.97563 ? 27  GLU A CD  1 
ATOM   224 O  OE1 . GLU A 1 49  ? 38.72587 17.88467 12.99219 1.000 67.09681 ? 27  GLU A OE1 1 
ATOM   225 O  OE2 . GLU A 1 49  ? 38.95982 15.99247 14.00454 1.000 62.68849 ? 27  GLU A OE2 1 
ATOM   226 N  N   . ILE A 1 50  ? 41.68446 14.09241 10.75708 1.000 49.38464 ? 28  ILE A N   1 
ATOM   227 C  CA  . ILE A 1 50  ? 42.61613 12.98864 10.71856 1.000 58.70024 ? 28  ILE A CA  1 
ATOM   228 C  C   . ILE A 1 50  ? 43.25312 12.91962 9.33972  1.000 58.60906 ? 28  ILE A C   1 
ATOM   229 O  O   . ILE A 1 50  ? 44.44506 12.62199 9.21076  1.000 63.53775 ? 28  ILE A O   1 
ATOM   230 C  CB  . ILE A 1 50  ? 41.91351 11.67456 11.09581 1.000 55.28680 ? 28  ILE A CB  1 
ATOM   231 C  CG1 . ILE A 1 50  ? 41.31659 11.75801 12.49977 1.000 48.63866 ? 28  ILE A CG1 1 
ATOM   232 C  CG2 . ILE A 1 50  ? 42.87814 10.49780 10.95634 1.000 60.18683 ? 28  ILE A CG2 1 
ATOM   233 C  CD1 . ILE A 1 50  ? 40.66202 10.46422 12.93710 1.000 49.58657 ? 28  ILE A CD1 1 
ATOM   234 N  N   . PHE A 1 51  ? 42.48091 13.22697 8.28723  1.000 56.77257 ? 29  PHE A N   1 
ATOM   235 C  CA  . PHE A 1 51  ? 43.03889 13.18929 6.93812  1.000 57.51931 ? 29  PHE A CA  1 
ATOM   236 C  C   . PHE A 1 51  ? 44.12022 14.24431 6.75621  1.000 60.39468 ? 29  PHE A C   1 
ATOM   237 O  O   . PHE A 1 51  ? 45.07793 14.02351 6.00430  1.000 62.44550 ? 29  PHE A O   1 
ATOM   238 C  CB  . PHE A 1 51  ? 41.93703 13.36266 5.90352  1.000 57.19179 ? 29  PHE A CB  1 
ATOM   239 C  CG  . PHE A 1 51  ? 42.38113 13.10032 4.48845  1.000 55.28571 ? 29  PHE A CG  1 
ATOM   240 C  CD1 . PHE A 1 51  ? 42.33221 11.81957 3.95476  1.000 59.74682 ? 29  PHE A CD1 1 
ATOM   241 C  CD2 . PHE A 1 51  ? 42.82793 14.13483 3.68406  1.000 52.93440 ? 29  PHE A CD2 1 
ATOM   242 C  CE1 . PHE A 1 51  ? 42.72812 11.57524 2.63925  1.000 56.70637 ? 29  PHE A CE1 1 
ATOM   243 C  CE2 . PHE A 1 51  ? 43.22219 13.89494 2.38086  1.000 56.10533 ? 29  PHE A CE2 1 
ATOM   244 C  CZ  . PHE A 1 51  ? 43.17371 12.61298 1.85894  1.000 53.60357 ? 29  PHE A CZ  1 
ATOM   245 N  N   . ASP A 1 52  ? 43.99640 15.37647 7.45372  1.000 64.70017 ? 30  ASP A N   1 
ATOM   246 C  CA  . ASP A 1 52  ? 45.04431 16.39393 7.58589  1.000 66.37744 ? 30  ASP A CA  1 
ATOM   247 C  C   . ASP A 1 52  ? 45.98757 16.11923 8.76714  1.000 75.17454 ? 30  ASP A C   1 
ATOM   248 O  O   . ASP A 1 52  ? 46.43490 17.07212 9.42155  1.000 79.39587 ? 30  ASP A O   1 
ATOM   249 C  CB  . ASP A 1 52  ? 44.40945 17.77779 7.74164  1.000 62.40269 ? 30  ASP A CB  1 
ATOM   250 C  CG  . ASP A 1 52  ? 43.21229 18.00405 6.81803  1.000 69.18067 ? 30  ASP A CG  1 
ATOM   251 O  OD1 . ASP A 1 52  ? 42.83575 17.09010 6.05211  1.000 71.53574 ? 30  ASP A OD1 1 
ATOM   252 O  OD2 . ASP A 1 52  ? 42.63963 19.11662 6.86072  1.000 70.70467 ? 30  ASP A OD2 1 
ATOM   253 N  N   . LYS A 1 53  ? 46.31763 14.85832 9.08112  1.000 70.01333 ? 31  LYS A N   1 
ATOM   254 C  CA  . LYS A 1 53  ? 47.00189 14.56486 10.34033 1.000 73.55823 ? 31  LYS A CA  1 
ATOM   255 C  C   . LYS A 1 53  ? 47.07198 13.05831 10.60899 1.000 77.51839 ? 31  LYS A C   1 
ATOM   256 O  O   . LYS A 1 53  ? 47.53962 12.28885 9.76105  1.000 79.33983 ? 31  LYS A O   1 
ATOM   257 C  CB  . LYS A 1 53  ? 46.27643 15.28752 11.49023 1.000 71.84051 ? 31  LYS A CB  1 
ATOM   258 C  CG  . LYS A 1 53  ? 46.97832 15.32372 12.85532 1.000 79.04013 ? 31  LYS A CG  1 
ATOM   259 C  CD  . LYS A 1 53  ? 45.94071 15.44240 13.98836 1.000 78.05386 ? 31  LYS A CD  1 
ATOM   260 C  CE  . LYS A 1 53  ? 46.41536 16.35747 15.12419 1.000 78.19973 ? 31  LYS A CE  1 
ATOM   261 N  NZ  . LYS A 1 53  ? 46.70698 15.62889 16.40236 1.000 67.45918 ? 31  LYS A NZ  1 
ATOM   262 N  N   . GLY A 1 54  ? 46.63101 12.64914 11.80650 1.000 78.46138 ? 32  GLY A N   1 
ATOM   263 C  CA  . GLY A 1 54  ? 46.41611 11.27695 12.25290 1.000 79.10475 ? 32  GLY A CA  1 
ATOM   264 C  C   . GLY A 1 54  ? 47.10352 10.11654 11.55310 1.000 82.86791 ? 32  GLY A C   1 
ATOM   265 O  O   . GLY A 1 54  ? 48.25280 10.22690 11.11657 1.000 87.32001 ? 32  GLY A O   1 
ATOM   266 N  N   . ASP A 1 55  ? 46.40202 8.98873  11.45666 1.000 79.76870 ? 33  ASP A N   1 
ATOM   267 C  CA  . ASP A 1 55  ? 46.99844 7.74539  10.98160 1.000 82.46160 ? 33  ASP A CA  1 
ATOM   268 C  C   . ASP A 1 55  ? 45.89355 6.75711  10.61918 1.000 83.07274 ? 33  ASP A C   1 
ATOM   269 O  O   . ASP A 1 55  ? 44.78539 6.82156  11.16416 1.000 80.40678 ? 33  ASP A O   1 
ATOM   270 C  CB  . ASP A 1 55  ? 47.93067 7.14669  12.04579 1.000 84.32983 ? 33  ASP A CB  1 
ATOM   271 C  CG  . ASP A 1 55  ? 47.23328 6.94084  13.39058 1.000 91.64412 ? 33  ASP A CG  1 
ATOM   272 O  OD1 . ASP A 1 55  ? 46.16183 7.56128  13.61271 1.000 86.98204 ? 33  ASP A OD1 1 
ATOM   273 O  OD2 . ASP A 1 55  ? 47.75975 6.16213  14.22452 1.000 95.05807 ? 33  ASP A OD2 1 
ATOM   274 N  N   . ASP A 1 56  ? 46.22292 5.82620  9.69921  1.000 84.17971 ? 34  ASP A N   1 
ATOM   275 C  CA  . ASP A 1 56  ? 45.27363 4.80500  9.24413  1.000 79.98172 ? 34  ASP A CA  1 
ATOM   276 C  C   . ASP A 1 56  ? 44.53085 4.15171  10.40818 1.000 78.69104 ? 34  ASP A C   1 
ATOM   277 O  O   . ASP A 1 56  ? 43.37465 3.72970  10.26052 1.000 72.95515 ? 34  ASP A O   1 
ATOM   278 C  CB  . ASP A 1 56  ? 45.99969 3.72518  8.41893  1.000 74.57229 ? 34  ASP A CB  1 
ATOM   279 C  CG  . ASP A 1 56  ? 46.77424 4.30162  7.22635  1.000 86.26034 ? 34  ASP A CG  1 
ATOM   280 O  OD1 . ASP A 1 56  ? 46.96318 5.54192  7.17364  1.000 86.25069 ? 34  ASP A OD1 1 
ATOM   281 O  OD2 . ASP A 1 56  ? 47.19411 3.51262  6.34050  1.000 81.05680 ? 34  ASP A OD2 1 
ATOM   282 N  N   . ASP A 1 57  ? 45.18725 4.03671  11.56051 1.000 79.79812 ? 35  ASP A N   1 
ATOM   283 C  CA  . ASP A 1 57  ? 44.54876 3.57886  12.78286 1.000 83.63871 ? 35  ASP A CA  1 
ATOM   284 C  C   . ASP A 1 57  ? 43.25858 4.34123  13.03077 1.000 77.14665 ? 35  ASP A C   1 
ATOM   285 O  O   . ASP A 1 57  ? 42.16514 3.85263  12.72684 1.000 72.35624 ? 35  ASP A O   1 
ATOM   286 C  CB  . ASP A 1 57  ? 45.50324 3.75441  13.96645 1.000 88.36782 ? 35  ASP A CB  1 
ATOM   287 C  CG  . ASP A 1 57  ? 46.13527 2.45601  14.38665 1.000 91.76741 ? 35  ASP A CG  1 
ATOM   288 O  OD1 . ASP A 1 57  ? 46.20841 2.19323  15.60505 1.000 93.25189 ? 35  ASP A OD1 1 
ATOM   289 O  OD2 . ASP A 1 57  ? 46.52462 1.68327  13.48509 1.000 88.92439 ? 35  ASP A OD2 1 
ATOM   290 N  N   . SER A 1 58  ? 43.38773 5.54480  13.58932 1.000 75.84678 ? 36  SER A N   1 
ATOM   291 C  CA  . SER A 1 58  ? 42.20814 6.32507  13.92848 1.000 70.10187 ? 36  SER A CA  1 
ATOM   292 C  C   . SER A 1 58  ? 41.34100 6.56154  12.69602 1.000 63.38600 ? 36  SER A C   1 
ATOM   293 O  O   . SER A 1 58  ? 40.11466 6.40159  12.74625 1.000 60.92275 ? 36  SER A O   1 
ATOM   294 C  CB  . SER A 1 58  ? 42.65031 7.63424  14.57737 1.000 67.25174 ? 36  SER A CB  1 
ATOM   295 O  OG  . SER A 1 58  ? 43.87084 8.06761  13.99903 1.000 72.42231 ? 36  SER A OG  1 
ATOM   296 N  N   . PHE A 1 59  ? 41.96961 6.89071  11.56740 1.000 63.81853 ? 37  PHE A N   1 
ATOM   297 C  CA  . PHE A 1 59  ? 41.23118 7.19428  10.34690 1.000 63.15655 ? 37  PHE A CA  1 
ATOM   298 C  C   . PHE A 1 59  ? 40.28208 6.06253  9.94603  1.000 56.95036 ? 37  PHE A C   1 
ATOM   299 O  O   . PHE A 1 59  ? 39.07530 6.27259  9.79305  1.000 52.74356 ? 37  PHE A O   1 
ATOM   300 C  CB  . PHE A 1 59  ? 42.21698 7.49208  9.22661  1.000 59.58740 ? 37  PHE A CB  1 
ATOM   301 C  CG  . PHE A 1 59  ? 41.56862 7.98522  7.99302  1.000 58.45626 ? 37  PHE A CG  1 
ATOM   302 C  CD1 . PHE A 1 59  ? 41.25478 9.32796  7.86153  1.000 59.38728 ? 37  PHE A CD1 1 
ATOM   303 C  CD2 . PHE A 1 59  ? 41.25272 7.11142  6.96475  1.000 57.32462 ? 37  PHE A CD2 1 
ATOM   304 C  CE1 . PHE A 1 59  ? 40.64656 9.79488  6.71377  1.000 60.86082 ? 37  PHE A CE1 1 
ATOM   305 C  CE2 . PHE A 1 59  ? 40.64472 7.56513  5.81753  1.000 55.53257 ? 37  PHE A CE2 1 
ATOM   306 C  CZ  . PHE A 1 59  ? 40.34108 8.90470  5.68355  1.000 56.86830 ? 37  PHE A CZ  1 
ATOM   307 N  N   . GLU A 1 60  ? 40.81687 4.85721  9.74563  1.000 58.07209 ? 38  GLU A N   1 
ATOM   308 C  CA  . GLU A 1 60  ? 39.96456 3.71307  9.43666  1.000 56.38189 ? 38  GLU A CA  1 
ATOM   309 C  C   . GLU A 1 60  ? 38.92181 3.46868  10.52235 1.000 54.49371 ? 38  GLU A C   1 
ATOM   310 O  O   . GLU A 1 60  ? 37.82212 2.99050  10.22482 1.000 52.86598 ? 38  GLU A O   1 
ATOM   311 C  CB  . GLU A 1 60  ? 40.81476 2.45486  9.23817  1.000 59.95913 ? 38  GLU A CB  1 
ATOM   312 C  CG  . GLU A 1 60  ? 41.30487 2.21884  7.80043  1.000 65.04107 ? 38  GLU A CG  1 
ATOM   313 C  CD  . GLU A 1 60  ? 40.44293 1.21444  7.02126  1.000 66.13257 ? 38  GLU A CD  1 
ATOM   314 O  OE1 . GLU A 1 60  ? 39.52136 0.60198  7.62140  1.000 63.90903 ? 38  GLU A OE1 1 
ATOM   315 O  OE2 . GLU A 1 60  ? 40.69785 1.03630  5.80606  1.000 61.31297 ? 38  GLU A OE2 1 
ATOM   316 N  N   . GLN A 1 61  ? 39.25113 3.75761  11.78387 1.000 58.16648 ? 39  GLN A N   1 
ATOM   317 C  CA  . GLN A 1 61  ? 38.28293 3.57579  12.86199 1.000 55.58788 ? 39  GLN A CA  1 
ATOM   318 C  C   . GLN A 1 61  ? 37.14567 4.58049  12.73489 1.000 52.52162 ? 39  GLN A C   1 
ATOM   319 O  O   . GLN A 1 61  ? 35.96542 4.21011  12.77015 1.000 49.65153 ? 39  GLN A O   1 
ATOM   320 C  CB  . GLN A 1 61  ? 38.96555 3.70707  14.22725 1.000 60.41325 ? 39  GLN A CB  1 
ATOM   321 C  CG  . GLN A 1 61  ? 39.91531 2.55264  14.61323 1.000 73.62344 ? 39  GLN A CG  1 
ATOM   322 C  CD  . GLN A 1 61  ? 40.73525 2.82748  15.89657 1.000 76.74448 ? 39  GLN A CD  1 
ATOM   323 O  OE1 . GLN A 1 61  ? 40.63445 3.90237  16.49934 1.000 71.76355 ? 39  GLN A OE1 1 
ATOM   324 N  NE2 . GLN A 1 61  ? 41.55236 1.84781  16.30400 1.000 73.30654 ? 39  GLN A NE2 1 
ATOM   325 N  N   . VAL A 1 62  ? 37.48082 5.86122  12.56980 1.000 53.11957 ? 40  VAL A N   1 
ATOM   326 C  CA  . VAL A 1 62  ? 36.44268 6.86196  12.34110 1.000 52.51465 ? 40  VAL A CA  1 
ATOM   327 C  C   . VAL A 1 62  ? 35.69608 6.56701  11.04094 1.000 50.56716 ? 40  VAL A C   1 
ATOM   328 O  O   . VAL A 1 62  ? 34.46629 6.69030  10.97044 1.000 46.94554 ? 40  VAL A O   1 
ATOM   329 C  CB  . VAL A 1 62  ? 37.05684 8.26978  12.34781 1.000 48.85297 ? 40  VAL A CB  1 
ATOM   330 C  CG1 . VAL A 1 62  ? 35.98156 9.29962  12.14955 1.000 47.56667 ? 40  VAL A CG1 1 
ATOM   331 C  CG2 . VAL A 1 62  ? 37.77417 8.49710  13.65955 1.000 49.13645 ? 40  VAL A CG2 1 
ATOM   332 N  N   . LEU A 1 63  ? 36.42087 6.14730  10.00085 1.000 48.80201 ? 41  LEU A N   1 
ATOM   333 C  CA  . LEU A 1 63  ? 35.77097 5.76933  8.75129  1.000 49.26369 ? 41  LEU A CA  1 
ATOM   334 C  C   . LEU A 1 63  ? 34.60521 4.81670  9.00813  1.000 49.87518 ? 41  LEU A C   1 
ATOM   335 O  O   . LEU A 1 63  ? 33.48193 5.06056  8.54604  1.000 44.86717 ? 41  LEU A O   1 
ATOM   336 C  CB  . LEU A 1 63  ? 36.79355 5.13601  7.80386  1.000 53.20960 ? 41  LEU A CB  1 
ATOM   337 C  CG  . LEU A 1 63  ? 36.40452 4.85083  6.35812  1.000 49.94854 ? 41  LEU A CG  1 
ATOM   338 C  CD1 . LEU A 1 63  ? 36.36361 6.14172  5.58326  1.000 48.85807 ? 41  LEU A CD1 1 
ATOM   339 C  CD2 . LEU A 1 63  ? 37.38521 3.87499  5.71671  1.000 52.39582 ? 41  LEU A CD2 1 
ATOM   340 N  N   . GLU A 1 64  ? 34.84231 3.73998  9.78076  1.000 46.20059 ? 42  GLU A N   1 
ATOM   341 C  CA  . GLU A 1 64  ? 33.77822 2.75355  9.99296  1.000 48.59903 ? 42  GLU A CA  1 
ATOM   342 C  C   . GLU A 1 64  ? 32.67507 3.29248  10.89784 1.000 46.43736 ? 42  GLU A C   1 
ATOM   343 O  O   . GLU A 1 64  ? 31.50117 2.93214  10.73235 1.000 41.76661 ? 42  GLU A O   1 
ATOM   344 C  CB  . GLU A 1 64  ? 34.34423 1.44018  10.55710 1.000 49.66536 ? 42  GLU A CB  1 
ATOM   345 C  CG  . GLU A 1 64  ? 34.36792 1.33408  12.09822 1.000 53.44781 ? 42  GLU A CG  1 
ATOM   346 C  CD  . GLU A 1 64  ? 33.05334 0.81854  12.72117 1.000 57.58303 ? 42  GLU A CD  1 
ATOM   347 O  OE1 . GLU A 1 64  ? 32.31311 0.04232  12.07313 1.000 59.64406 ? 42  GLU A OE1 1 
ATOM   348 O  OE2 . GLU A 1 64  ? 32.75849 1.19462  13.87658 1.000 58.72474 ? 42  GLU A OE2 1 
ATOM   349 N  N   . GLU A 1 65  ? 33.02606 4.15798  11.85731 1.000 44.99615 ? 43  GLU A N   1 
ATOM   350 C  CA  . GLU A 1 65  ? 31.99885 4.76712  12.69730 1.000 47.93971 ? 43  GLU A CA  1 
ATOM   351 C  C   . GLU A 1 65  ? 31.04729 5.59595  11.84932 1.000 46.40404 ? 43  GLU A C   1 
ATOM   352 O  O   . GLU A 1 65  ? 29.81633 5.48874  11.97864 1.000 47.01597 ? 43  GLU A O   1 
ATOM   353 C  CB  . GLU A 1 65  ? 32.64728 5.62124  13.78675 1.000 46.78824 ? 43  GLU A CB  1 
ATOM   354 C  CG  . GLU A 1 65  ? 33.34040 4.80749  14.87025 1.000 47.13926 ? 43  GLU A CG  1 
ATOM   355 C  CD  . GLU A 1 65  ? 34.04254 5.68485  15.88757 1.000 59.07491 ? 43  GLU A CD  1 
ATOM   356 O  OE1 . GLU A 1 65  ? 34.92208 6.48123  15.48367 1.000 59.50735 ? 43  GLU A OE1 1 
ATOM   357 O  OE2 . GLU A 1 65  ? 33.70936 5.58605  17.09118 1.000 63.05611 ? 43  GLU A OE2 1 
ATOM   358 N  N   . LEU A 1 66  ? 31.60472 6.39883  10.94504 1.000 41.94502 ? 44  LEU A N   1 
ATOM   359 C  CA  . LEU A 1 66  ? 30.77807 7.23402  10.08649 1.000 41.87767 ? 44  LEU A CA  1 
ATOM   360 C  C   . LEU A 1 66  ? 29.84005 6.37995  9.25347  1.000 39.38213 ? 44  LEU A C   1 
ATOM   361 O  O   . LEU A 1 66  ? 28.64611 6.68078  9.15530  1.000 40.95580 ? 44  LEU A O   1 
ATOM   362 C  CB  . LEU A 1 66  ? 31.67444 8.11236  9.21219  1.000 38.07407 ? 44  LEU A CB  1 
ATOM   363 C  CG  . LEU A 1 66  ? 30.98574 9.13751  8.31936  1.000 40.81067 ? 44  LEU A CG  1 
ATOM   364 C  CD1 . LEU A 1 66  ? 30.08163 10.06778 9.09597  1.000 33.19118 ? 44  LEU A CD1 1 
ATOM   365 C  CD2 . LEU A 1 66  ? 32.03643 9.92444  7.58410  1.000 41.70352 ? 44  LEU A CD2 1 
ATOM   366 N  N   . GLU A 1 67  ? 30.35176 5.28416  8.67824  1.000 40.16731 ? 45  GLU A N   1 
ATOM   367 C  CA  . GLU A 1 67  ? 29.49407 4.38287  7.91291  1.000 42.90417 ? 45  GLU A CA  1 
ATOM   368 C  C   . GLU A 1 67  ? 28.47397 3.68090  8.80369  1.000 45.61398 ? 45  GLU A C   1 
ATOM   369 O  O   . GLU A 1 67  ? 27.35339 3.40294  8.36719  1.000 45.33568 ? 45  GLU A O   1 
ATOM   370 C  CB  . GLU A 1 67  ? 30.34351 3.35642  7.16260  1.000 49.74106 ? 45  GLU A CB  1 
ATOM   371 C  CG  . GLU A 1 67  ? 29.62074 2.03152  6.80453  1.000 57.37170 ? 45  GLU A CG  1 
ATOM   372 C  CD  . GLU A 1 67  ? 28.57785 2.16652  5.67706  1.000 62.93696 ? 45  GLU A CD  1 
ATOM   373 O  OE1 . GLU A 1 67  ? 28.92586 2.63787  4.57481  1.000 57.35980 ? 45  GLU A OE1 1 
ATOM   374 O  OE2 . GLU A 1 67  ? 27.39933 1.80413  5.89400  1.000 67.07951 ? 45  GLU A OE2 1 
ATOM   375 N  N   . GLU A 1 68  ? 28.82838 3.37740  10.04651 1.000 46.23901 ? 46  GLU A N   1 
ATOM   376 C  CA  . GLU A 1 68  ? 27.83380 2.78886  10.93437 1.000 47.74868 ? 46  GLU A CA  1 
ATOM   377 C  C   . GLU A 1 68  ? 26.69520 3.76528  11.20924 1.000 43.87767 ? 46  GLU A C   1 
ATOM   378 O  O   . GLU A 1 68  ? 25.51753 3.38784  11.17105 1.000 40.54534 ? 46  GLU A O   1 
ATOM   379 C  CB  . GLU A 1 68  ? 28.49784 2.33890  12.23269 1.000 48.24096 ? 46  GLU A CB  1 
ATOM   380 C  CG  . GLU A 1 68  ? 27.53804 1.70138  13.20312 1.000 60.05744 ? 46  GLU A CG  1 
ATOM   381 C  CD  . GLU A 1 68  ? 28.08987 0.41666  13.81730 1.000 79.38347 ? 46  GLU A CD  1 
ATOM   382 O  OE1 . GLU A 1 68  ? 28.97599 0.49224  14.70868 1.000 74.40665 ? 46  GLU A OE1 1 
ATOM   383 O  OE2 . GLU A 1 68  ? 27.63917 -0.67624 13.39465 1.000 84.15538 ? 46  GLU A OE2 1 
ATOM   384 N  N   . ALA A 1 69  ? 27.02670 5.03201  11.47928 1.000 42.17981 ? 47  ALA A N   1 
ATOM   385 C  CA  . ALA A 1 69  ? 25.99387 6.03615  11.70606 1.000 45.18600 ? 47  ALA A CA  1 
ATOM   386 C  C   . ALA A 1 69  ? 25.06790 6.16067  10.49653 1.000 42.43344 ? 47  ALA A C   1 
ATOM   387 O  O   . ALA A 1 69  ? 23.83149 6.14376  10.62988 1.000 33.60260 ? 47  ALA A O   1 
ATOM   388 C  CB  . ALA A 1 69  ? 26.65034 7.37843  12.03238 1.000 39.98001 ? 47  ALA A CB  1 
ATOM   389 N  N   . LEU A 1 70  ? 25.65431 6.27551  9.29981  1.000 39.62900 ? 48  LEU A N   1 
ATOM   390 C  CA  . LEU A 1 70  ? 24.85641 6.49321  8.09708  1.000 37.08022 ? 48  LEU A CA  1 
ATOM   391 C  C   . LEU A 1 70  ? 23.94519 5.30117  7.77820  1.000 40.05400 ? 48  LEU A C   1 
ATOM   392 O  O   . LEU A 1 70  ? 22.81777 5.49862  7.29892  1.000 39.58306 ? 48  LEU A O   1 
ATOM   393 C  CB  . LEU A 1 70  ? 25.78650 6.83319  6.92722  1.000 37.59670 ? 48  LEU A CB  1 
ATOM   394 C  CG  . LEU A 1 70  ? 26.47467 8.21403  6.98687  1.000 41.50943 ? 48  LEU A CG  1 
ATOM   395 C  CD1 . LEU A 1 70  ? 27.46904 8.42647  5.84950  1.000 35.99850 ? 48  LEU A CD1 1 
ATOM   396 C  CD2 . LEU A 1 70  ? 25.45283 9.35316  6.96896  1.000 39.91121 ? 48  LEU A CD2 1 
ATOM   397 N  N   . GLN A 1 71  ? 24.37698 4.06295  8.04713  1.000 40.25691 ? 49  GLN A N   1 
ATOM   398 C  CA  . GLN A 1 71  ? 23.45674 2.93131  7.87137  1.000 45.39159 ? 49  GLN A CA  1 
ATOM   399 C  C   . GLN A 1 71  ? 22.26703 3.02920  8.82673  1.000 45.15925 ? 49  GLN A C   1 
ATOM   400 O  O   . GLN A 1 71  ? 21.11801 2.81726  8.41815  1.000 40.24157 ? 49  GLN A O   1 
ATOM   401 C  CB  . GLN A 1 71  ? 24.19057 1.59765  8.06469  1.000 48.82164 ? 49  GLN A CB  1 
ATOM   402 C  CG  . GLN A 1 71  ? 24.77449 0.98137  6.79001  1.000 57.61316 ? 49  GLN A CG  1 
ATOM   403 C  CD  . GLN A 1 71  ? 25.66527 -0.24256 7.04307  1.000 67.19483 ? 49  GLN A CD  1 
ATOM   404 O  OE1 . GLN A 1 71  ? 25.58970 -0.88836 8.08838  1.000 68.24341 ? 49  GLN A OE1 1 
ATOM   405 N  NE2 . GLN A 1 71  ? 26.51719 -0.55968 6.07159  1.000 70.70118 ? 49  GLN A NE2 1 
ATOM   406 N  N   . LYS A 1 72  ? 22.52426 3.35137  10.10717 1.000 44.06791 ? 50  LYS A N   1 
ATOM   407 C  CA  . LYS A 1 72  ? 21.43680 3.50577  11.07330 1.000 44.85953 ? 50  LYS A CA  1 
ATOM   408 C  C   . LYS A 1 72  ? 20.44713 4.54518  10.59173 1.000 38.23163 ? 50  LYS A C   1 
ATOM   409 O  O   . LYS A 1 72  ? 19.23245 4.31600  10.58479 1.000 37.07385 ? 50  LYS A O   1 
ATOM   410 C  CB  . LYS A 1 72  ? 21.98504 3.91246  12.44705 1.000 43.29543 ? 50  LYS A CB  1 
ATOM   411 C  CG  . LYS A 1 72  ? 21.79089 2.88299  13.54991 1.000 51.99839 ? 50  LYS A CG  1 
ATOM   412 C  CD  . LYS A 1 72  ? 20.29851 2.62125  13.84074 1.000 59.20817 ? 50  LYS A CD  1 
ATOM   413 C  CE  . LYS A 1 72  ? 20.11139 1.52565  14.92075 1.000 69.46338 ? 50  LYS A CE  1 
ATOM   414 N  NZ  . LYS A 1 72  ? 18.70446 1.40844  15.47395 1.000 63.56559 ? 50  LYS A NZ  1 
ATOM   415 N  N   . HIS A 1 73  ? 20.96478 5.70932  10.20910 1.000 34.66944 ? 51  HIS A N   1 
ATOM   416 C  CA  . HIS A 1 73  ? 20.14266 6.76592  9.63545  1.000 36.26524 ? 51  HIS A CA  1 
ATOM   417 C  C   . HIS A 1 73  ? 19.28871 6.22498  8.48209  1.000 40.18204 ? 51  HIS A C   1 
ATOM   418 O  O   . HIS A 1 73  ? 18.05432 6.32030  8.51083  1.000 37.25586 ? 51  HIS A O   1 
ATOM   419 C  CB  . HIS A 1 73  ? 21.07236 7.90206  9.19162  1.000 33.25580 ? 51  HIS A CB  1 
ATOM   420 C  CG  . HIS A 1 73  ? 20.39043 9.18227  8.83080  1.000 36.67890 ? 51  HIS A CG  1 
ATOM   421 N  ND1 . HIS A 1 73  ? 20.02200 10.12847 9.77425  1.000 32.79001 ? 51  HIS A ND1 1 
ATOM   422 C  CD2 . HIS A 1 73  ? 20.08717 9.72406  7.62212  1.000 35.16648 ? 51  HIS A CD2 1 
ATOM   423 C  CE1 . HIS A 1 73  ? 19.48573 11.16650 9.16381  1.000 36.99874 ? 51  HIS A CE1 1 
ATOM   424 N  NE2 . HIS A 1 73  ? 19.51764 10.95122 7.85064  1.000 36.19988 ? 51  HIS A NE2 1 
ATOM   425 N  N   . ARG A 1 74  ? 19.93853 5.60401  7.48466  1.000 37.46877 ? 52  ARG A N   1 
ATOM   426 C  CA  . ARG A 1 74  ? 19.21323 5.04795  6.34373  1.000 44.81090 ? 52  ARG A CA  1 
ATOM   427 C  C   . ARG A 1 74  ? 18.13181 4.07449  6.80256  1.000 46.75269 ? 52  ARG A C   1 
ATOM   428 O  O   . ARG A 1 74  ? 16.96673 4.16603  6.38257  1.000 44.42528 ? 52  ARG A O   1 
ATOM   429 C  CB  . ARG A 1 74  ? 20.20860 4.38142  5.37927  1.000 47.27996 ? 52  ARG A CB  1 
ATOM   430 C  CG  . ARG A 1 74  ? 19.60266 3.54213  4.25577  1.000 54.15510 ? 52  ARG A CG  1 
ATOM   431 C  CD  . ARG A 1 74  ? 20.58296 3.43987  3.08889  1.000 63.00448 ? 52  ARG A CD  1 
ATOM   432 N  NE  . ARG A 1 74  ? 20.73774 2.08418  2.56246  1.000 75.17738 ? 52  ARG A NE  1 
ATOM   433 C  CZ  . ARG A 1 74  ? 21.56023 1.16204  3.05775  1.000 75.85967 ? 52  ARG A CZ  1 
ATOM   434 N  NH1 . ARG A 1 74  ? 22.25880 1.37249  4.16385  1.000 71.34847 ? 52  ARG A NH1 1 
ATOM   435 N  NH2 . ARG A 1 74  ? 21.69137 -0.00129 2.42392  1.000 78.60414 ? 52  ARG A NH2 1 
ATOM   436 N  N   . GLN A 1 75  ? 18.49034 3.15279  7.70553  1.000 42.94561 ? 53  GLN A N   1 
ATOM   437 C  CA  . GLN A 1 75  ? 17.50661 2.18901  8.19058  1.000 43.70098 ? 53  GLN A CA  1 
ATOM   438 C  C   . GLN A 1 75  ? 16.35896 2.89428  8.90158  1.000 43.22592 ? 53  GLN A C   1 
ATOM   439 O  O   . GLN A 1 75  ? 15.18720 2.61858  8.63350  1.000 44.28769 ? 53  GLN A O   1 
ATOM   440 C  CB  . GLN A 1 75  ? 18.18670 1.16918  9.09460  1.000 49.56780 ? 53  GLN A CB  1 
ATOM   441 C  CG  . GLN A 1 75  ? 18.97071 0.14676  8.29328  1.000 51.75885 ? 53  GLN A CG  1 
ATOM   442 C  CD  . GLN A 1 75  ? 20.16488 -0.40538 9.04020  1.000 62.89925 ? 53  GLN A CD  1 
ATOM   443 O  OE1 . GLN A 1 75  ? 20.01448 -1.20462 9.96721  1.000 66.02193 ? 53  GLN A OE1 1 
ATOM   444 N  NE2 . GLN A 1 75  ? 21.36783 0.01679  8.63691  1.000 64.78910 ? 53  GLN A NE2 1 
ATOM   445 N  N   . LEU A 1 76  ? 16.67579 3.83697  9.78289  1.000 39.71206 ? 54  LEU A N   1 
ATOM   446 C  CA  . LEU A 1 76  ? 15.62661 4.65276  10.38146 1.000 42.50985 ? 54  LEU A CA  1 
ATOM   447 C  C   . LEU A 1 76  ? 14.72241 5.28486  9.31910  1.000 41.91726 ? 54  LEU A C   1 
ATOM   448 O  O   . LEU A 1 76  ? 13.49237 5.28067  9.45787  1.000 38.66667 ? 54  LEU A O   1 
ATOM   449 C  CB  . LEU A 1 76  ? 16.26384 5.72001  11.28212 1.000 40.65199 ? 54  LEU A CB  1 
ATOM   450 C  CG  . LEU A 1 76  ? 16.91108 5.13190  12.54676 1.000 39.25867 ? 54  LEU A CG  1 
ATOM   451 C  CD1 . LEU A 1 76  ? 17.75419 6.17872  13.30525 1.000 34.80798 ? 54  LEU A CD1 1 
ATOM   452 C  CD2 . LEU A 1 76  ? 15.83715 4.49356  13.45092 1.000 35.36960 ? 54  LEU A CD2 1 
ATOM   453 N  N   . ALA A 1 77  ? 15.31539 5.82117  8.24200  1.000 43.35091 ? 55  ALA A N   1 
ATOM   454 C  CA  . ALA A 1 77  ? 14.52571 6.45748  7.18792  1.000 41.59824 ? 55  ALA A CA  1 
ATOM   455 C  C   . ALA A 1 77  ? 13.52357 5.48738  6.57958  1.000 45.87350 ? 55  ALA A C   1 
ATOM   456 O  O   . ALA A 1 77  ? 12.36802 5.86069  6.32869  1.000 46.72599 ? 55  ALA A O   1 
ATOM   457 C  CB  . ALA A 1 77  ? 15.43956 7.01585  6.09716  1.000 40.76601 ? 55  ALA A CB  1 
ATOM   458 N  N   . ASN A 1 78  ? 13.95414 4.24550  6.31242  1.000 45.89623 ? 56  ASN A N   1 
ATOM   459 C  CA  . ASN A 1 78  ? 13.03581 3.22271  5.80251  1.000 48.87601 ? 56  ASN A CA  1 
ATOM   460 C  C   . ASN A 1 78  ? 11.85561 3.03486  6.73980  1.000 53.35901 ? 56  ASN A C   1 
ATOM   461 O  O   . ASN A 1 78  ? 10.70736 2.91565  6.30066  1.000 55.01812 ? 56  ASN A O   1 
ATOM   462 C  CB  . ASN A 1 78  ? 13.75474 1.88600  5.63339  1.000 44.93387 ? 56  ASN A CB  1 
ATOM   463 C  CG  . ASN A 1 78  ? 14.87166 1.94687  4.62596  1.000 51.67546 ? 56  ASN A CG  1 
ATOM   464 O  OD1 . ASN A 1 78  ? 14.88586 2.81209  3.73861  1.000 51.80617 ? 56  ASN A OD1 1 
ATOM   465 N  ND2 . ASN A 1 78  ? 15.82112 1.01971  4.74538  1.000 52.78824 ? 56  ASN A ND2 1 
ATOM   466 N  N   . ASN A 1 79  ? 12.12390 2.99238  8.04049  1.000 51.16209 ? 57  ASN A N   1 
ATOM   467 C  CA  . ASN A 1 79  ? 11.05018 2.75792  8.99406  1.000 55.93948 ? 57  ASN A CA  1 
ATOM   468 C  C   . ASN A 1 79  ? 10.08672 3.92806  9.02600  1.000 54.38031 ? 57  ASN A C   1 
ATOM   469 O  O   . ASN A 1 79  ? 8.87444  3.73488  9.14205  1.000 58.78391 ? 57  ASN A O   1 
ATOM   470 C  CB  . ASN A 1 79  ? 11.63335 2.50461  10.37946 1.000 55.60743 ? 57  ASN A CB  1 
ATOM   471 C  CG  . ASN A 1 79  ? 11.12598 1.22306  10.99168 1.000 67.61048 ? 57  ASN A CG  1 
ATOM   472 O  OD1 . ASN A 1 79  ? 10.59809 0.35147  10.29646 1.000 72.58655 ? 57  ASN A OD1 1 
ATOM   473 N  ND2 . ASN A 1 79  ? 11.28137 1.09764  12.30299 1.000 73.12920 ? 57  ASN A ND2 1 
ATOM   474 N  N   . ALA A 1 80  ? 10.60973 5.15153  8.94674  1.000 54.01768 ? 58  ALA A N   1 
ATOM   475 C  CA  . ALA A 1 80  ? 9.73383  6.31584  8.90961  1.000 55.05653 ? 58  ALA A CA  1 
ATOM   476 C  C   . ALA A 1 80  ? 8.86388  6.28427  7.66239  1.000 57.91423 ? 58  ALA A C   1 
ATOM   477 O  O   . ALA A 1 80  ? 7.66976  6.59715  7.71709  1.000 60.87768 ? 58  ALA A O   1 
ATOM   478 C  CB  . ALA A 1 80  ? 10.56455 7.60054  8.96788  1.000 47.10872 ? 58  ALA A CB  1 
ATOM   479 N  N   . ARG A 1 81  ? 9.44770  5.89101  6.53100  1.000 56.75094 ? 59  ARG A N   1 
ATOM   480 C  CA  . ARG A 1 81  ? 8.67540  5.76385  5.30256  1.000 57.93743 ? 59  ARG A CA  1 
ATOM   481 C  C   . ARG A 1 81  ? 7.58690  4.69927  5.43200  1.000 62.04184 ? 59  ARG A C   1 
ATOM   482 O  O   . ARG A 1 81  ? 6.44474  4.91837  5.01644  1.000 60.48067 ? 59  ARG A O   1 
ATOM   483 C  CB  . ARG A 1 81  ? 9.61886  5.45403  4.15172  1.000 51.20647 ? 59  ARG A CB  1 
ATOM   484 C  CG  . ARG A 1 81  ? 10.47266 6.63269  3.76964  1.000 52.58941 ? 59  ARG A CG  1 
ATOM   485 C  CD  . ARG A 1 81  ? 11.35178 6.29378  2.57545  1.000 56.10848 ? 59  ARG A CD  1 
ATOM   486 N  NE  . ARG A 1 81  ? 12.52797 7.15007  2.44827  1.000 54.42199 ? 59  ARG A NE  1 
ATOM   487 C  CZ  . ARG A 1 81  ? 13.77976 6.70403  2.47035  1.000 54.30652 ? 59  ARG A CZ  1 
ATOM   488 N  NH1 . ARG A 1 81  ? 14.05632 5.41171  2.61081  1.000 51.68568 ? 59  ARG A NH1 1 
ATOM   489 N  NH2 . ARG A 1 81  ? 14.78010 7.57270  2.33561  1.000 52.18483 ? 59  ARG A NH2 1 
ATOM   490 N  N   . LYS A 1 82  ? 7.92083  3.54278  6.01276  1.000 63.70287 ? 60  LYS A N   1 
ATOM   491 C  CA  . LYS A 1 82  ? 6.91890  2.51133  6.26942  1.000 65.09524 ? 60  LYS A CA  1 
ATOM   492 C  C   . LYS A 1 82  ? 5.72857  3.07165  7.04334  1.000 66.32426 ? 60  LYS A C   1 
ATOM   493 O  O   . LYS A 1 82  ? 4.59469  3.06922  6.55273  1.000 73.19648 ? 60  LYS A O   1 
ATOM   494 C  CB  . LYS A 1 82  ? 7.54961  1.33509  7.02510  1.000 67.84096 ? 60  LYS A CB  1 
ATOM   495 C  CG  . LYS A 1 82  ? 7.74677  0.06308  6.18264  1.000 70.19255 ? 60  LYS A CG  1 
ATOM   496 C  CD  . LYS A 1 82  ? 9.07318  0.07776  5.41664  1.000 70.62121 ? 60  LYS A CD  1 
ATOM   497 C  CE  . LYS A 1 82  ? 9.25351  -1.18089 4.55139  1.000 76.03182 ? 60  LYS A CE  1 
ATOM   498 N  NZ  . LYS A 1 82  ? 10.68994 -1.57492 4.34846  1.000 71.35444 ? 60  LYS A NZ  1 
ATOM   499 N  N   . ASN A 1 83  ? 5.96676  3.55739  8.26655  1.000 68.11665 ? 61  ASN A N   1 
ATOM   500 C  CA  . ASN A 1 83  ? 4.88667  4.13340  9.07617  1.000 65.36188 ? 61  ASN A CA  1 
ATOM   501 C  C   . ASN A 1 83  ? 4.40495  5.51126  8.56212  1.000 69.19444 ? 61  ASN A C   1 
ATOM   502 O  O   . ASN A 1 83  ? 3.58295  6.14795  9.25634  1.000 69.45406 ? 61  ASN A O   1 
ATOM   503 C  CB  . ASN A 1 83  ? 5.33282  4.25957  10.53125 1.000 66.56062 ? 61  ASN A CB  1 
ATOM   504 C  CG  . ASN A 1 83  ? 6.10527  3.05219  11.00249 1.000 72.40783 ? 61  ASN A CG  1 
ATOM   505 O  OD1 . ASN A 1 83  ? 6.16057  2.03844  10.30436 1.000 73.42268 ? 61  ASN A OD1 1 
ATOM   506 N  ND2 . ASN A 1 83  ? 6.70638  3.14608  12.19414 1.000 71.96488 ? 61  ASN A ND2 1 
ATOM   507 N  N   . GLY A 1 84  ? 4.87182  5.97438  7.40600  1.000 65.19099 ? 62  GLY A N   1 
ATOM   508 C  CA  . GLY A 1 84  ? 4.50517  7.30772  6.94367  1.000 66.57974 ? 62  GLY A CA  1 
ATOM   509 C  C   . GLY A 1 84  ? 4.69498  8.38365  7.99600  1.000 66.71041 ? 62  GLY A C   1 
ATOM   510 O  O   . GLY A 1 84  ? 3.88085  9.31062  8.08316  1.000 65.32360 ? 62  GLY A O   1 
ATOM   511 N  N   . ALA A 1 85  ? 5.76093  8.27276  8.79179  1.000 62.68972 ? 63  ALA A N   1 
ATOM   512 C  CA  . ALA A 1 85  ? 5.99070  9.21070  9.88440  1.000 64.40571 ? 63  ALA A CA  1 
ATOM   513 C  C   . ALA A 1 85  ? 6.22061  10.62412 9.33394  1.000 65.63380 ? 63  ALA A C   1 
ATOM   514 O  O   . ALA A 1 85  ? 6.88869  10.78462 8.30739  1.000 66.92559 ? 63  ALA A O   1 
ATOM   515 C  CB  . ALA A 1 85  ? 7.19908  8.76930  10.71425 1.000 64.38934 ? 63  ALA A CB  1 
ATOM   516 N  N   . PRO A 1 86  ? 5.69465  11.67426 10.02026 1.000 62.71337 ? 64  PRO A N   1 
ATOM   517 C  CA  . PRO A 1 86  ? 5.86106  13.06120 9.53765  1.000 63.80910 ? 64  PRO A CA  1 
ATOM   518 C  C   . PRO A 1 86  ? 7.29928  13.57597 9.58573  1.000 63.64973 ? 64  PRO A C   1 
ATOM   519 O  O   . PRO A 1 86  ? 7.70872  14.21512 10.56209 1.000 64.30399 ? 64  PRO A O   1 
ATOM   520 C  CB  . PRO A 1 86  ? 4.96551  13.86176 10.49572 1.000 54.74596 ? 64  PRO A CB  1 
ATOM   521 C  CG  . PRO A 1 86  ? 4.99705  13.09096 11.75309 1.000 51.07346 ? 64  PRO A CG  1 
ATOM   522 C  CD  . PRO A 1 86  ? 5.01467  11.63357 11.32706 1.000 66.11287 ? 64  PRO A CD  1 
ATOM   523 N  N   . THR A 1 87  ? 8.05452  13.34949 8.51228  1.000 56.64108 ? 65  THR A N   1 
ATOM   524 C  CA  . THR A 1 87  ? 9.49858  13.51797 8.52354  1.000 51.27719 ? 65  THR A CA  1 
ATOM   525 C  C   . THR A 1 87  ? 9.90532  14.95739 8.21167  1.000 52.38850 ? 65  THR A C   1 
ATOM   526 O  O   . THR A 1 87  ? 9.48425  15.53386 7.19931  1.000 48.71161 ? 65  THR A O   1 
ATOM   527 C  CB  . THR A 1 87  ? 10.13560 12.55268 7.52177  1.000 52.21018 ? 65  THR A CB  1 
ATOM   528 O  OG1 . THR A 1 87  ? 9.90881  11.19906 7.94506  1.000 53.46955 ? 65  THR A OG1 1 
ATOM   529 C  CG2 . THR A 1 87  ? 11.63135 12.80715 7.40940  1.000 50.01305 ? 65  THR A CG2 1 
ATOM   530 N  N   . THR A 1 88  ? 10.74322 15.52373 9.07642  1.000 49.32610 ? 66  THR A N   1 
ATOM   531 C  CA  . THR A 1 88  ? 11.41233 16.80211 8.83314  1.000 46.76707 ? 66  THR A CA  1 
ATOM   532 C  C   . THR A 1 88  ? 12.87620 16.51221 8.50962  1.000 44.13309 ? 66  THR A C   1 
ATOM   533 O  O   . THR A 1 88  ? 13.68912 16.28031 9.41543  1.000 43.07767 ? 66  THR A O   1 
ATOM   534 C  CB  . THR A 1 88  ? 11.30013 17.70379 10.04584 1.000 40.89470 ? 66  THR A CB  1 
ATOM   535 O  OG1 . THR A 1 88  ? 12.02454 17.08917 11.12033 1.000 55.08053 ? 66  THR A OG1 1 
ATOM   536 C  CG2 . THR A 1 88  ? 9.83600  17.86898 10.45189 1.000 42.79896 ? 66  THR A CG2 1 
ATOM   537 N  N   . ASP A 1 89  ? 13.20785 16.54675 7.22393  1.000 34.74978 ? 67  ASP A N   1 
ATOM   538 C  CA  . ASP A 1 89  ? 14.52264 16.17970 6.71182  1.000 36.46519 ? 67  ASP A CA  1 
ATOM   539 C  C   . ASP A 1 89  ? 15.31609 17.44157 6.41352  1.000 32.36263 ? 67  ASP A C   1 
ATOM   540 O  O   . ASP A 1 89  ? 15.04123 18.13459 5.43309  1.000 34.05430 ? 67  ASP A O   1 
ATOM   541 C  CB  . ASP A 1 89  ? 14.37410 15.33252 5.44859  1.000 40.31321 ? 67  ASP A CB  1 
ATOM   542 C  CG  . ASP A 1 89  ? 15.69165 15.04596 4.78004  1.000 40.03588 ? 67  ASP A CG  1 
ATOM   543 O  OD1 . ASP A 1 89  ? 16.76535 15.34274 5.37733  1.000 36.17463 ? 67  ASP A OD1 1 
ATOM   544 O  OD2 . ASP A 1 89  ? 15.63660 14.52819 3.64062  1.000 43.39923 ? 67  ASP A OD2 1 
ATOM   545 N  N   . LEU A 1 90  ? 16.33772 17.70387 7.21753  1.000 33.19573 ? 68  LEU A N   1 
ATOM   546 C  CA  . LEU A 1 90  ? 17.11853 18.92445 7.09562  1.000 32.68306 ? 68  LEU A CA  1 
ATOM   547 C  C   . LEU A 1 90  ? 17.82725 19.06278 5.74234  1.000 35.55356 ? 68  LEU A C   1 
ATOM   548 O  O   . LEU A 1 90  ? 18.31455 20.15586 5.43253  1.000 36.64217 ? 68  LEU A O   1 
ATOM   549 C  CB  . LEU A 1 90  ? 18.13068 18.97551 8.25034  1.000 29.63601 ? 68  LEU A CB  1 
ATOM   550 C  CG  . LEU A 1 90  ? 18.98712 20.22683 8.38480  1.000 33.00497 ? 68  LEU A CG  1 
ATOM   551 C  CD1 . LEU A 1 90  ? 18.07170 21.40849 8.62463  1.000 35.42319 ? 68  LEU A CD1 1 
ATOM   552 C  CD2 . LEU A 1 90  ? 20.02244 20.10229 9.52329  1.000 31.83733 ? 68  LEU A CD2 1 
ATOM   553 N  N   . ALA A 1 91  ? 17.88027 18.01932 4.91565  1.000 39.77091 ? 69  ALA A N   1 
ATOM   554 C  CA  . ALA A 1 91  ? 18.72320 18.10223 3.72014  1.000 41.81870 ? 69  ALA A CA  1 
ATOM   555 C  C   . ALA A 1 91  ? 18.11517 17.49739 2.45878  1.000 37.72938 ? 69  ALA A C   1 
ATOM   556 O  O   . ALA A 1 91  ? 16.92499 17.68298 2.17783  1.000 40.27279 ? 69  ALA A O   1 
ATOM   557 C  CB  . ALA A 1 91  ? 20.06783 17.41131 3.99243  1.000 38.68466 ? 69  ALA A CB  1 
ATOM   558 N  N   . ASN A 1 92  ? 19.00628 16.88023 1.65746  1.000 44.64274 ? 70  ASN A N   1 
ATOM   559 C  CA  . ASN A 1 92  ? 18.89429 15.79218 0.65468  1.000 48.49889 ? 70  ASN A CA  1 
ATOM   560 C  C   . ASN A 1 92  ? 19.88410 16.07680 -0.48604 1.000 41.36310 ? 70  ASN A C   1 
ATOM   561 O  O   . ASN A 1 92  ? 19.90562 15.46505 -1.57394 1.000 30.98791 ? 70  ASN A O   1 
ATOM   562 C  CB  . ASN A 1 92  ? 17.49861 15.52903 0.11775  1.000 46.92535 ? 70  ASN A CB  1 
ATOM   563 C  CG  . ASN A 1 92  ? 17.51249 14.42834 -0.90375 1.000 43.71534 ? 70  ASN A CG  1 
ATOM   564 O  OD1 . ASN A 1 92  ? 17.43667 13.23771 -0.56037 1.000 37.78374 ? 70  ASN A OD1 1 
ATOM   565 N  ND2 . ASN A 1 92  ? 17.72149 14.81380 -2.16777 1.000 33.44667 ? 70  ASN A ND2 1 
ATOM   566 N  N   . LEU A 1 93  ? 20.75468 17.01042 -0.16528 1.000 36.56878 ? 71  LEU A N   1 
ATOM   567 C  CA  . LEU A 1 93  ? 22.15491 16.74498 -0.33632 1.000 38.65121 ? 71  LEU A CA  1 
ATOM   568 C  C   . LEU A 1 93  ? 22.46152 15.48714 0.49980  1.000 34.16346 ? 71  LEU A C   1 
ATOM   569 O  O   . LEU A 1 93  ? 23.59694 15.00534 0.52578  1.000 39.47033 ? 71  LEU A O   1 
ATOM   570 C  CB  . LEU A 1 93  ? 22.94194 17.99252 0.07627  1.000 40.16997 ? 71  LEU A CB  1 
ATOM   571 C  CG  . LEU A 1 93  ? 22.27744 19.29774 -0.41221 1.000 36.74629 ? 71  LEU A CG  1 
ATOM   572 C  CD1 . LEU A 1 93  ? 23.23166 20.50025 -0.34715 1.000 38.64333 ? 71  LEU A CD1 1 
ATOM   573 C  CD2 . LEU A 1 93  ? 21.72457 19.14864 -1.81097 1.000 29.74944 ? 71  LEU A CD2 1 
ATOM   574 N  N   . GLY A 1 94  ? 21.45142 14.92962 1.16815  1.000 30.89293 ? 72  GLY A N   1 
ATOM   575 C  CA  . GLY A 1 94  ? 21.62254 13.64913 1.84508  1.000 33.28084 ? 72  GLY A CA  1 
ATOM   576 C  C   . GLY A 1 94  ? 21.92353 12.53776 0.86472  1.000 35.36852 ? 72  GLY A C   1 
ATOM   577 O  O   . GLY A 1 94  ? 22.87279 11.77027 1.04864  1.000 34.88523 ? 72  GLY A O   1 
ATOM   578 N  N   . ASN A 1 95  ? 21.12672 12.44082 -0.19882 1.000 39.42119 ? 73  ASN A N   1 
ATOM   579 C  CA  . ASN A 1 95  ? 21.48357 11.56402 -1.30495 1.000 35.20757 ? 73  ASN A CA  1 
ATOM   580 C  C   . ASN A 1 95  ? 22.82550 11.95732 -1.88508 1.000 36.91080 ? 73  ASN A C   1 
ATOM   581 O  O   . ASN A 1 95  ? 23.66246 11.09334 -2.19042 1.000 36.35451 ? 73  ASN A O   1 
ATOM   582 C  CB  . ASN A 1 95  ? 20.42967 11.62322 -2.40544 1.000 41.66275 ? 73  ASN A CB  1 
ATOM   583 C  CG  . ASN A 1 95  ? 19.11608 11.06744 -1.97634 1.000 47.15736 ? 73  ASN A CG  1 
ATOM   584 O  OD1 . ASN A 1 95  ? 19.01201 10.45498 -0.90564 1.000 50.18305 ? 73  ASN A OD1 1 
ATOM   585 N  ND2 . ASN A 1 95  ? 18.08754 11.26170 -2.80890 1.000 42.43174 ? 73  ASN A ND2 1 
ATOM   586 N  N   . ARG A 1 96  ? 23.03217 13.26068 -2.09182 1.000 33.84149 ? 74  ARG A N   1 
ATOM   587 C  CA  . ARG A 1 96  ? 24.32997 13.72853 -2.57029 1.000 34.19758 ? 74  ARG A CA  1 
ATOM   588 C  C   . ARG A 1 96  ? 25.44392 13.26201 -1.64721 1.000 33.70917 ? 74  ARG A C   1 
ATOM   589 O  O   . ARG A 1 96  ? 26.46689 12.74716 -2.10678 1.000 33.06069 ? 74  ARG A O   1 
ATOM   590 C  CB  . ARG A 1 96  ? 24.34165 15.25229 -2.69001 1.000 32.64700 ? 74  ARG A CB  1 
ATOM   591 C  CG  . ARG A 1 96  ? 25.39672 15.77032 -3.65332 1.000 26.90604 ? 74  ARG A CG  1 
ATOM   592 C  CD  . ARG A 1 96  ? 25.34189 17.28474 -3.79469 1.000 33.65171 ? 74  ARG A CD  1 
ATOM   593 N  NE  . ARG A 1 96  ? 24.13188 17.74620 -4.46909 1.000 39.84389 ? 74  ARG A NE  1 
ATOM   594 C  CZ  . ARG A 1 96  ? 23.84281 19.02380 -4.68974 1.000 36.87554 ? 74  ARG A CZ  1 
ATOM   595 N  NH1 . ARG A 1 96  ? 24.69848 19.98855 -4.38853 1.000 37.47975 ? 74  ARG A NH1 1 
ATOM   596 N  NH2 . ARG A 1 96  ? 22.65680 19.34387 -5.20131 1.000 35.61685 ? 74  ARG A NH2 1 
ATOM   597 N  N   . PHE A 1 97  ? 25.26278 13.43399 -0.32976 1.000 34.46994 ? 75  PHE A N   1 
ATOM   598 C  CA  . PHE A 1 97  ? 26.33890 13.11760 0.61245  1.000 30.76761 ? 75  PHE A CA  1 
ATOM   599 C  C   . PHE A 1 97  ? 26.62818 11.62400 0.60395  1.000 35.22587 ? 75  PHE A C   1 
ATOM   600 O  O   . PHE A 1 97  ? 27.78544 11.19848 0.48376  1.000 38.26096 ? 75  PHE A O   1 
ATOM   601 C  CB  . PHE A 1 97  ? 25.96671 13.58675 2.01383  1.000 30.33840 ? 75  PHE A CB  1 
ATOM   602 C  CG  . PHE A 1 97  ? 27.08100 13.45588 3.01541  1.000 32.31398 ? 75  PHE A CG  1 
ATOM   603 C  CD1 . PHE A 1 97  ? 28.00043 14.49054 3.19159  1.000 27.85977 ? 75  PHE A CD1 1 
ATOM   604 C  CD2 . PHE A 1 97  ? 27.21277 12.29502 3.77489  1.000 30.07458 ? 75  PHE A CD2 1 
ATOM   605 C  CE1 . PHE A 1 97  ? 29.04623 14.37501 4.11905  1.000 32.27771 ? 75  PHE A CE1 1 
ATOM   606 C  CE2 . PHE A 1 97  ? 28.23907 12.15961 4.70513  1.000 32.83091 ? 75  PHE A CE2 1 
ATOM   607 C  CZ  . PHE A 1 97  ? 29.16083 13.20926 4.88755  1.000 34.13951 ? 75  PHE A CZ  1 
ATOM   608 N  N   . VAL A 1 98  ? 25.57675 10.80921 0.67875  1.000 29.49885 ? 76  VAL A N   1 
ATOM   609 C  CA  . VAL A 1 98  ? 25.76184 9.36884  0.73949  1.000 33.09334 ? 76  VAL A CA  1 
ATOM   610 C  C   . VAL A 1 98  ? 26.42867 8.85110  -0.53529 1.000 36.99472 ? 76  VAL A C   1 
ATOM   611 O  O   . VAL A 1 98  ? 27.36099 8.04609  -0.48035 1.000 40.51916 ? 76  VAL A O   1 
ATOM   612 C  CB  . VAL A 1 98  ? 24.40599 8.68830  1.01415  1.000 37.71275 ? 76  VAL A CB  1 
ATOM   613 C  CG1 . VAL A 1 98  ? 24.09849 7.68231  -0.04832 1.000 39.65893 ? 76  VAL A CG1 1 
ATOM   614 C  CG2 . VAL A 1 98  ? 24.44656 8.02148  2.34678  1.000 30.03798 ? 76  VAL A CG2 1 
ATOM   615 N  N   . GLN A 1 99  ? 25.97910 9.30699  -1.70205 1.000 40.18538 ? 77  GLN A N   1 
ATOM   616 C  CA  . GLN A 1 99  ? 26.59409 8.83646  -2.93482 1.000 42.33377 ? 77  GLN A CA  1 
ATOM   617 C  C   . GLN A 1 99  ? 28.05774 9.25523  -3.01112 1.000 40.86207 ? 77  GLN A C   1 
ATOM   618 O  O   . GLN A 1 99  ? 28.90461 8.49454  -3.50336 1.000 40.99088 ? 77  GLN A O   1 
ATOM   619 C  CB  . GLN A 1 99  ? 25.80560 9.34517  -4.13614 1.000 45.31114 ? 77  GLN A CB  1 
ATOM   620 C  CG  . GLN A 1 99  ? 24.34788 8.92435  -4.10709 1.000 50.21332 ? 77  GLN A CG  1 
ATOM   621 C  CD  . GLN A 1 99  ? 23.67071 9.02417  -5.47545 1.000 63.91642 ? 77  GLN A CD  1 
ATOM   622 O  OE1 . GLN A 1 99  ? 23.13732 8.03099  -5.98268 1.000 64.87878 ? 77  GLN A OE1 1 
ATOM   623 N  NE2 . GLN A 1 99  ? 23.69067 10.22421 -6.07930 1.000 61.29703 ? 77  GLN A NE2 1 
ATOM   624 N  N   . LEU A 1 100 ? 28.38323 10.44863 -2.51113 1.000 35.91766 ? 78  LEU A N   1 
ATOM   625 C  CA  . LEU A 1 100 ? 29.78650 10.87922 -2.49728 1.000 36.57974 ? 78  LEU A CA  1 
ATOM   626 C  C   . LEU A 1 100 ? 30.59727 10.09700 -1.46915 1.000 39.30408 ? 78  LEU A C   1 
ATOM   627 O  O   . LEU A 1 100 ? 31.79760 9.86966  -1.66258 1.000 37.70173 ? 78  LEU A O   1 
ATOM   628 C  CB  . LEU A 1 100 ? 29.87506 12.36126 -2.19112 1.000 34.84389 ? 78  LEU A CB  1 
ATOM   629 C  CG  . LEU A 1 100 ? 29.61744 13.34397 -3.30895 1.000 34.06707 ? 78  LEU A CG  1 
ATOM   630 C  CD1 . LEU A 1 100 ? 29.32023 14.68478 -2.69186 1.000 34.75038 ? 78  LEU A CD1 1 
ATOM   631 C  CD2 . LEU A 1 100 ? 30.86094 13.44746 -4.12680 1.000 38.31828 ? 78  LEU A CD2 1 
ATOM   632 N  N   . PHE A 1 101 ? 29.96752 9.71344  -0.35302 1.000 36.53795 ? 79  PHE A N   1 
ATOM   633 C  CA  . PHE A 1 101 ? 30.68415 8.95466  0.66680  1.000 41.03608 ? 79  PHE A CA  1 
ATOM   634 C  C   . PHE A 1 101 ? 30.99063 7.53989  0.19160  1.000 42.53543 ? 79  PHE A C   1 
ATOM   635 O  O   . PHE A 1 101 ? 32.05064 6.99233  0.51564  1.000 40.62907 ? 79  PHE A O   1 
ATOM   636 C  CB  . PHE A 1 101 ? 29.86765 8.92871  1.95661  1.000 37.59125 ? 79  PHE A CB  1 
ATOM   637 C  CG  . PHE A 1 101 ? 30.53928 8.19916  3.07650  1.000 40.87151 ? 79  PHE A CG  1 
ATOM   638 C  CD1 . PHE A 1 101 ? 31.72755 8.66561  3.61199  1.000 35.62717 ? 79  PHE A CD1 1 
ATOM   639 C  CD2 . PHE A 1 101 ? 29.98137 7.04372  3.59729  1.000 42.29696 ? 79  PHE A CD2 1 
ATOM   640 C  CE1 . PHE A 1 101 ? 32.34596 7.98442  4.64535  1.000 43.08538 ? 79  PHE A CE1 1 
ATOM   641 C  CE2 . PHE A 1 101 ? 30.59269 6.36123  4.64190  1.000 45.09115 ? 79  PHE A CE2 1 
ATOM   642 C  CZ  . PHE A 1 101 ? 31.77330 6.82521  5.16177  1.000 39.58740 ? 79  PHE A CZ  1 
ATOM   643 N  N   . GLN A 1 102 ? 30.08239 6.94318  -0.58304 1.000 39.16905 ? 80  GLN A N   1 
ATOM   644 C  CA  . GLN A 1 102 ? 30.36362 5.65862  -1.20740 1.000 44.84732 ? 80  GLN A CA  1 
ATOM   645 C  C   . GLN A 1 102 ? 31.56368 5.74125  -2.14856 1.000 43.70967 ? 80  GLN A C   1 
ATOM   646 O  O   . GLN A 1 102 ? 32.45027 4.88470  -2.10969 1.000 43.53696 ? 80  GLN A O   1 
ATOM   647 C  CB  . GLN A 1 102 ? 29.12661 5.17669  -1.95377 1.000 49.44407 ? 80  GLN A CB  1 
ATOM   648 C  CG  . GLN A 1 102 ? 29.29035 3.85088  -2.65418 1.000 53.97335 ? 80  GLN A CG  1 
ATOM   649 C  CD  . GLN A 1 102 ? 28.00427 3.40226  -3.31990 1.000 60.51626 ? 80  GLN A CD  1 
ATOM   650 O  OE1 . GLN A 1 102 ? 26.93973 3.98037  -3.08993 1.000 63.71994 ? 80  GLN A OE1 1 
ATOM   651 N  NE2 . GLN A 1 102 ? 28.09469 2.37418  -4.15768 1.000 66.67941 ? 80  GLN A NE2 1 
ATOM   652 N  N   . ARG A 1 103 ? 31.61715 6.76745  -3.00180 1.000 46.74288 ? 81  ARG A N   1 
ATOM   653 C  CA  . ARG A 1 103 ? 32.80390 6.95884  -3.83741 1.000 46.32762 ? 81  ARG A CA  1 
ATOM   654 C  C   . ARG A 1 103 ? 34.06839 7.11312  -2.99165 1.000 46.90992 ? 81  ARG A C   1 
ATOM   655 O  O   . ARG A 1 103 ? 35.12169 6.56039  -3.33006 1.000 43.42874 ? 81  ARG A O   1 
ATOM   656 C  CB  . ARG A 1 103 ? 32.62049 8.17471  -4.74931 1.000 47.07369 ? 81  ARG A CB  1 
ATOM   657 C  CG  . ARG A 1 103 ? 31.52403 8.00029  -5.81684 1.000 53.51354 ? 81  ARG A CG  1 
ATOM   658 C  CD  . ARG A 1 103 ? 32.13792 8.07386  -7.19343 1.000 60.68913 ? 81  ARG A CD  1 
ATOM   659 N  NE  . ARG A 1 103 ? 32.79098 9.36218  -7.40655 1.000 64.30787 ? 81  ARG A NE  1 
ATOM   660 C  CZ  . ARG A 1 103 ? 33.84146 9.55140  -8.19540 1.000 67.55449 ? 81  ARG A CZ  1 
ATOM   661 N  NH1 . ARG A 1 103 ? 34.42987 8.53513  -8.81722 1.000 62.15395 ? 81  ARG A NH1 1 
ATOM   662 N  NH2 . ARG A 1 103 ? 34.31536 10.78851 -8.35829 1.000 64.67494 ? 81  ARG A NH2 1 
ATOM   663 N  N   . PHE A 1 104 ? 33.98479 7.87011  -1.88657 1.000 43.70107 ? 82  PHE A N   1 
ATOM   664 C  CA  . PHE A 1 104 ? 35.15608 8.06674  -1.03089 1.000 45.64781 ? 82  PHE A CA  1 
ATOM   665 C  C   . PHE A 1 104 ? 35.69391 6.73731  -0.51859 1.000 44.50734 ? 82  PHE A C   1 
ATOM   666 O  O   . PHE A 1 104 ? 36.90830 6.49794  -0.52027 1.000 41.31728 ? 82  PHE A O   1 
ATOM   667 C  CB  . PHE A 1 104 ? 34.80538 8.98056  0.14756  1.000 45.34076 ? 82  PHE A CB  1 
ATOM   668 C  CG  . PHE A 1 104 ? 35.96642 9.26103  1.04575  1.000 45.61101 ? 82  PHE A CG  1 
ATOM   669 C  CD1 . PHE A 1 104 ? 36.95211 10.15175 0.66423  1.000 47.59584 ? 82  PHE A CD1 1 
ATOM   670 C  CD2 . PHE A 1 104 ? 36.09190 8.61166  2.25144  1.000 46.38815 ? 82  PHE A CD2 1 
ATOM   671 C  CE1 . PHE A 1 104 ? 38.04134 10.39879 1.47698  1.000 50.88087 ? 82  PHE A CE1 1 
ATOM   672 C  CE2 . PHE A 1 104 ? 37.18187 8.84903  3.06647  1.000 51.10139 ? 82  PHE A CE2 1 
ATOM   673 C  CZ  . PHE A 1 104 ? 38.15234 9.74771  2.68461  1.000 51.94748 ? 82  PHE A CZ  1 
ATOM   674 N  N   . ARG A 1 105 ? 34.79438 5.85589  -0.08657 1.000 43.98874 ? 83  ARG A N   1 
ATOM   675 C  CA  . ARG A 1 105 ? 35.20613 4.55713  0.42739  1.000 44.07706 ? 83  ARG A CA  1 
ATOM   676 C  C   . ARG A 1 105 ? 35.84432 3.70302  -0.65721 1.000 49.98590 ? 83  ARG A C   1 
ATOM   677 O  O   . ARG A 1 105 ? 36.87096 3.05487  -0.41268 1.000 50.02137 ? 83  ARG A O   1 
ATOM   678 C  CB  . ARG A 1 105 ? 34.00364 3.85879  1.05022  1.000 42.74464 ? 83  ARG A CB  1 
ATOM   679 C  CG  . ARG A 1 105 ? 33.50387 4.63516  2.23721  1.000 44.56123 ? 83  ARG A CG  1 
ATOM   680 C  CD  . ARG A 1 105 ? 32.51841 3.88644  3.07474  1.000 44.03329 ? 83  ARG A CD  1 
ATOM   681 N  NE  . ARG A 1 105 ? 31.26132 3.68362  2.37510  1.000 50.28926 ? 83  ARG A NE  1 
ATOM   682 C  CZ  . ARG A 1 105 ? 30.66568 2.50391  2.27835  1.000 57.57296 ? 83  ARG A CZ  1 
ATOM   683 N  NH1 . ARG A 1 105 ? 31.14738 1.43519  2.90920  1.000 54.62746 ? 83  ARG A NH1 1 
ATOM   684 N  NH2 . ARG A 1 105 ? 29.56092 2.39316  1.53903  1.000 50.66993 ? 83  ARG A NH2 1 
ATOM   685 N  N   . GLU A 1 106 ? 35.26256 3.69388  -1.86660 1.000 49.47904 ? 84  GLU A N   1 
ATOM   686 C  CA  . GLU A 1 106 ? 35.89606 2.98026  -2.97610 1.000 51.84926 ? 84  GLU A CA  1 
ATOM   687 C  C   . GLU A 1 106 ? 37.27894 3.54504  -3.27106 1.000 47.98645 ? 84  GLU A C   1 
ATOM   688 O  O   . GLU A 1 106 ? 38.23715 2.78728  -3.45980 1.000 47.60727 ? 84  GLU A O   1 
ATOM   689 C  CB  . GLU A 1 106 ? 35.00453 3.02893  -4.21735 1.000 47.28564 ? 84  GLU A CB  1 
ATOM   690 C  CG  . GLU A 1 106 ? 34.02919 1.86423  -4.27350 1.000 53.36673 ? 84  GLU A CG  1 
ATOM   691 C  CD  . GLU A 1 106 ? 32.63318 2.27239  -4.73250 1.000 63.52867 ? 84  GLU A CD  1 
ATOM   692 O  OE1 . GLU A 1 106 ? 32.51186 3.07497  -5.69495 1.000 60.71524 ? 84  GLU A OE1 1 
ATOM   693 O  OE2 . GLU A 1 106 ? 31.64753 1.78950  -4.11955 1.000 63.10921 ? 84  GLU A OE2 1 
ATOM   694 N  N   . ALA A 1 107 ? 37.40620 4.87382  -3.28205 1.000 46.09952 ? 85  ALA A N   1 
ATOM   695 C  CA  . ALA A 1 107 ? 38.71361 5.49581  -3.45581 1.000 50.89493 ? 85  ALA A CA  1 
ATOM   696 C  C   . ALA A 1 107 ? 39.69212 5.04812  -2.37112 1.000 52.48198 ? 85  ALA A C   1 
ATOM   697 O  O   . ALA A 1 107 ? 40.81005 4.61173  -2.67070 1.000 52.21263 ? 85  ALA A O   1 
ATOM   698 C  CB  . ALA A 1 107 ? 38.56434 7.01782  -3.46381 1.000 48.90156 ? 85  ALA A CB  1 
ATOM   699 N  N   . TRP A 1 108 ? 39.29597 5.15593  -1.09843 1.000 50.92837 ? 86  TRP A N   1 
ATOM   700 C  CA  . TRP A 1 108 ? 40.18737 4.73038  -0.01741 1.000 52.39345 ? 86  TRP A CA  1 
ATOM   701 C  C   . TRP A 1 108 ? 40.58286 3.27094  -0.18085 1.000 49.12148 ? 86  TRP A C   1 
ATOM   702 O  O   . TRP A 1 108 ? 41.76585 2.92269  -0.14554 1.000 50.30655 ? 86  TRP A O   1 
ATOM   703 C  CB  . TRP A 1 108 ? 39.52092 4.94299  1.34108  1.000 47.62553 ? 86  TRP A CB  1 
ATOM   704 C  CG  . TRP A 1 108 ? 40.28285 4.30721  2.47752  1.000 52.30419 ? 86  TRP A CG  1 
ATOM   705 C  CD1 . TRP A 1 108 ? 40.01967 3.10541  3.07528  1.000 51.97120 ? 86  TRP A CD1 1 
ATOM   706 C  CD2 . TRP A 1 108 ? 41.43770 4.84138  3.14440  1.000 48.11619 ? 86  TRP A CD2 1 
ATOM   707 N  NE1 . TRP A 1 108 ? 40.94204 2.86412  4.07581  1.000 51.12954 ? 86  TRP A NE1 1 
ATOM   708 C  CE2 . TRP A 1 108 ? 41.82018 3.91160  4.13418  1.000 45.03757 ? 86  TRP A CE2 1 
ATOM   709 C  CE3 . TRP A 1 108 ? 42.18123 6.01562  3.00079  1.000 51.33269 ? 86  TRP A CE3 1 
ATOM   710 C  CZ2 . TRP A 1 108 ? 42.90594 4.11705  4.96821  1.000 52.50165 ? 86  TRP A CZ2 1 
ATOM   711 C  CZ3 . TRP A 1 108 ? 43.26456 6.22002  3.84297  1.000 55.10323 ? 86  TRP A CZ3 1 
ATOM   712 C  CH2 . TRP A 1 108 ? 43.61649 5.27449  4.81049  1.000 50.47836 ? 86  TRP A CH2 1 
ATOM   713 N  N   . ASP A 1 109 ? 39.59329 2.40625  -0.37517 1.000 47.67088 ? 87  ASP A N   1 
ATOM   714 C  CA  . ASP A 1 109 ? 39.85139 0.97807  -0.46996 1.000 49.73885 ? 87  ASP A CA  1 
ATOM   715 C  C   . ASP A 1 109 ? 40.71387 0.64568  -1.68102 1.000 55.39512 ? 87  ASP A C   1 
ATOM   716 O  O   . ASP A 1 109 ? 41.57221 -0.23715 -1.60977 1.000 58.78547 ? 87  ASP A O   1 
ATOM   717 C  CB  . ASP A 1 109 ? 38.51910 0.22746  -0.50619 1.000 52.47712 ? 87  ASP A CB  1 
ATOM   718 C  CG  . ASP A 1 109 ? 37.77976 0.26435  0.85387  1.000 59.23620 ? 87  ASP A CG  1 
ATOM   719 O  OD1 . ASP A 1 109 ? 38.38493 -0.05797 1.90607  1.000 55.68594 ? 87  ASP A OD1 1 
ATOM   720 O  OD2 . ASP A 1 109 ? 36.58687 0.62822  0.87092  1.000 61.53498 ? 87  ASP A OD2 1 
ATOM   721 N  N   . LYS A 1 110 ? 40.50326 1.33398  -2.80290 1.000 54.09155 ? 88  LYS A N   1 
ATOM   722 C  CA  . LYS A 1 110 ? 41.39519 1.19148  -3.95178 1.000 59.99177 ? 88  LYS A CA  1 
ATOM   723 C  C   . LYS A 1 110 ? 42.78189 1.79509  -3.71449 1.000 61.76042 ? 88  LYS A C   1 
ATOM   724 O  O   . LYS A 1 110 ? 43.62053 1.71114  -4.61596 1.000 63.56705 ? 88  LYS A O   1 
ATOM   725 C  CB  . LYS A 1 110 ? 40.77604 1.83786  -5.20754 1.000 54.89025 ? 88  LYS A CB  1 
ATOM   726 C  CG  . LYS A 1 110 ? 39.72574 0.99047  -5.91009 1.000 53.75603 ? 88  LYS A CG  1 
ATOM   727 C  CD  . LYS A 1 110 ? 39.19307 1.64745  -7.18569 1.000 62.23827 ? 88  LYS A CD  1 
ATOM   728 C  CE  . LYS A 1 110 ? 37.86631 2.37394  -6.95628 1.000 64.55204 ? 88  LYS A CE  1 
ATOM   729 N  NZ  . LYS A 1 110 ? 36.88384 2.14396  -8.06997 1.000 65.48658 ? 88  LYS A NZ  1 
ATOM   730 N  N   . GLY A 1 111 ? 43.05397 2.39886  -2.55277 1.000 53.89932 ? 89  GLY A N   1 
ATOM   731 C  CA  . GLY A 1 111 ? 44.27472 3.15749  -2.37513 1.000 51.44952 ? 89  GLY A CA  1 
ATOM   732 C  C   . GLY A 1 111 ? 44.35348 4.46150  -3.14742 1.000 61.72862 ? 89  GLY A C   1 
ATOM   733 O  O   . GLY A 1 111 ? 45.26676 5.26136  -2.87805 1.000 61.14341 ? 89  GLY A O   1 
ATOM   734 N  N   . ASP A 1 112 ? 43.41738 4.71597  -4.08072 1.000 62.51762 ? 90  ASP A N   1 
ATOM   735 C  CA  . ASP A 1 112 ? 43.38214 5.88921  -4.95766 1.000 59.89193 ? 90  ASP A CA  1 
ATOM   736 C  C   . ASP A 1 112 ? 43.43202 7.20017  -4.17782 1.000 63.05226 ? 90  ASP A C   1 
ATOM   737 O  O   . ASP A 1 112 ? 42.38788 7.76660  -3.83992 1.000 63.74446 ? 90  ASP A O   1 
ATOM   738 C  CB  . ASP A 1 112 ? 42.11278 5.85090  -5.81910 1.000 63.53059 ? 90  ASP A CB  1 
ATOM   739 C  CG  . ASP A 1 112 ? 42.34593 6.33905  -7.25578 1.000 73.12367 ? 90  ASP A CG  1 
ATOM   740 O  OD1 . ASP A 1 112 ? 42.06804 5.57061  -8.20925 1.000 77.64450 ? 90  ASP A OD1 1 
ATOM   741 O  OD2 . ASP A 1 112 ? 42.81109 7.48710  -7.43447 1.000 73.23134 ? 90  ASP A OD2 1 
ATOM   742 N  N   . LYS A 1 113 ? 44.63413 7.71218  -3.91046 1.000 67.12139 ? 91  LYS A N   1 
ATOM   743 C  CA  . LYS A 1 113 ? 44.76095 8.83507  -2.98656 1.000 68.34744 ? 91  LYS A CA  1 
ATOM   744 C  C   . LYS A 1 113 ? 44.39139 10.16628 -3.61647 1.000 65.22859 ? 91  LYS A C   1 
ATOM   745 O  O   . LYS A 1 113 ? 43.91967 11.06616 -2.91479 1.000 67.11710 ? 91  LYS A O   1 
ATOM   746 C  CB  . LYS A 1 113 ? 46.18202 8.92405  -2.44121 1.000 68.30450 ? 91  LYS A CB  1 
ATOM   747 C  CG  . LYS A 1 113 ? 46.40082 10.12432 -1.54741 1.000 65.08247 ? 91  LYS A CG  1 
ATOM   748 C  CD  . LYS A 1 113 ? 47.43727 9.80055  -0.48233 1.000 77.64296 ? 91  LYS A CD  1 
ATOM   749 C  CE  . LYS A 1 113 ? 47.01641 8.58627  0.35302  1.000 71.38637 ? 91  LYS A CE  1 
ATOM   750 N  NZ  . LYS A 1 113 ? 48.16013 8.03257  1.11000  1.000 68.21281 ? 91  LYS A NZ  1 
ATOM   751 N  N   . ASP A 1 114 ? 44.61530 10.33224 -4.91473 1.000 69.23456 ? 92  ASP A N   1 
ATOM   752 C  CA  . ASP A 1 114 ? 44.29584 11.61620 -5.52829 1.000 67.79970 ? 92  ASP A CA  1 
ATOM   753 C  C   . ASP A 1 114 ? 42.79095 11.84455 -5.54538 1.000 61.51554 ? 92  ASP A C   1 
ATOM   754 O  O   . ASP A 1 114 ? 42.32478 12.97163 -5.33940 1.000 60.59988 ? 92  ASP A O   1 
ATOM   755 C  CB  . ASP A 1 114 ? 44.88459 11.68958 -6.93917 1.000 74.76657 ? 92  ASP A CB  1 
ATOM   756 C  CG  . ASP A 1 114 ? 46.41426 11.78790 -6.94079 1.000 82.79629 ? 92  ASP A CG  1 
ATOM   757 O  OD1 . ASP A 1 114 ? 47.02083 11.91410 -5.84566 1.000 76.95633 ? 92  ASP A OD1 1 
ATOM   758 O  OD2 . ASP A 1 114 ? 47.00883 11.73518 -8.04612 1.000 88.01502 ? 92  ASP A OD2 1 
ATOM   759 N  N   . SER A 1 115 ? 42.01450 10.78954 -5.78966 1.000 61.89400 ? 93  SER A N   1 
ATOM   760 C  CA  . SER A 1 115 ? 40.57084 10.89733 -5.60953 1.000 60.82023 ? 93  SER A CA  1 
ATOM   761 C  C   . SER A 1 115 ? 40.23599 11.38019 -4.20131 1.000 58.18728 ? 93  SER A C   1 
ATOM   762 O  O   . SER A 1 115 ? 39.50228 12.35761 -4.02176 1.000 52.48796 ? 93  SER A O   1 
ATOM   763 C  CB  . SER A 1 115 ? 39.90744 9.54843  -5.88245 1.000 57.68512 ? 93  SER A CB  1 
ATOM   764 O  OG  . SER A 1 115 ? 39.62444 9.37099  -7.25263 1.000 65.19513 ? 93  SER A OG  1 
ATOM   765 N  N   . LEU A 1 116 ? 40.78526 10.69702 -3.18815 1.000 55.13331 ? 94  LEU A N   1 
ATOM   766 C  CA  . LEU A 1 116 ? 40.42451 10.93497 -1.79562 1.000 54.83886 ? 94  LEU A CA  1 
ATOM   767 C  C   . LEU A 1 116 ? 40.32055 12.41437 -1.47049 1.000 52.59239 ? 94  LEU A C   1 
ATOM   768 O  O   . LEU A 1 116 ? 39.35193 12.86428 -0.85221 1.000 49.52397 ? 94  LEU A O   1 
ATOM   769 C  CB  . LEU A 1 116 ? 41.45437 10.26552 -0.88320 1.000 56.66194 ? 94  LEU A CB  1 
ATOM   770 C  CG  . LEU A 1 116 ? 41.32307 8.75217  -0.79846 1.000 54.93168 ? 94  LEU A CG  1 
ATOM   771 C  CD1 . LEU A 1 116 ? 42.54576 8.13161  -0.13451 1.000 58.05042 ? 94  LEU A CD1 1 
ATOM   772 C  CD2 . LEU A 1 116 ? 40.05833 8.42923  -0.02452 1.000 55.29123 ? 94  LEU A CD2 1 
ATOM   773 N  N   . GLU A 1 117 ? 41.31250 13.18870 -1.88736 1.000 51.66597 ? 95  GLU A N   1 
ATOM   774 C  CA  . GLU A 1 117 ? 41.32303 14.59894 -1.53186 1.000 54.84224 ? 95  GLU A CA  1 
ATOM   775 C  C   . GLU A 1 117 ? 40.20684 15.36432 -2.23272 1.000 52.40737 ? 95  GLU A C   1 
ATOM   776 O  O   . GLU A 1 117 ? 39.60071 16.26646 -1.64849 1.000 51.28140 ? 95  GLU A O   1 
ATOM   777 C  CB  . GLU A 1 117 ? 42.67521 15.19908 -1.87598 1.000 52.14524 ? 95  GLU A CB  1 
ATOM   778 C  CG  . GLU A 1 117 ? 42.80877 16.57960 -1.36561 1.000 64.02309 ? 95  GLU A CG  1 
ATOM   779 C  CD  . GLU A 1 117 ? 44.08294 16.75217 -0.58768 1.000 81.81059 ? 95  GLU A CD  1 
ATOM   780 O  OE1 . GLU A 1 117 ? 45.16827 16.60787 -1.20536 1.000 87.88540 ? 95  GLU A OE1 1 
ATOM   781 O  OE2 . GLU A 1 117 ? 43.99448 17.00647 0.64126  1.000 78.16377 ? 95  GLU A OE2 1 
ATOM   782 N  N   . GLN A 1 118 ? 39.94406 15.05064 -3.49775 1.000 56.11018 ? 96  GLN A N   1 
ATOM   783 C  CA  . GLN A 1 118 ? 38.85290 15.71107 -4.20488 1.000 54.76407 ? 96  GLN A CA  1 
ATOM   784 C  C   . GLN A 1 118 ? 37.51428 15.34560 -3.57666 1.000 50.65757 ? 96  GLN A C   1 
ATOM   785 O  O   . GLN A 1 118 ? 36.68648 16.21931 -3.30274 1.000 46.90559 ? 96  GLN A O   1 
ATOM   786 C  CB  . GLN A 1 118 ? 38.88854 15.32349 -5.68910 1.000 64.29353 ? 96  GLN A CB  1 
ATOM   787 C  CG  . GLN A 1 118 ? 38.00760 16.16827 -6.61859 1.000 73.30263 ? 96  GLN A CG  1 
ATOM   788 C  CD  . GLN A 1 118 ? 38.07800 15.70345 -8.08167 1.000 88.41042 ? 96  GLN A CD  1 
ATOM   789 O  OE1 . GLN A 1 118 ? 38.27324 14.51539 -8.36317 1.000 85.71132 ? 96  GLN A OE1 1 
ATOM   790 N  NE2 . GLN A 1 118 ? 37.92502 16.64509 -9.01375 1.000 84.56953 ? 96  GLN A NE2 1 
ATOM   791 N  N   . ILE A 1 119 ? 37.30147 14.04993 -3.32275 1.000 49.41816 ? 97  ILE A N   1 
ATOM   792 C  CA  . ILE A 1 119 ? 36.03810 13.54645 -2.78825 1.000 48.55101 ? 97  ILE A CA  1 
ATOM   793 C  C   . ILE A 1 119 ? 35.80219 14.05405 -1.37463 1.000 46.34444 ? 97  ILE A C   1 
ATOM   794 O  O   . ILE A 1 119 ? 34.65560 14.25131 -0.95490 1.000 39.27028 ? 97  ILE A O   1 
ATOM   795 C  CB  . ILE A 1 119 ? 36.04132 12.00846 -2.83905 1.000 45.90868 ? 97  ILE A CB  1 
ATOM   796 C  CG1 . ILE A 1 119 ? 36.66159 11.54637 -4.15995 1.000 45.41109 ? 97  ILE A CG1 1 
ATOM   797 C  CG2 . ILE A 1 119 ? 34.64189 11.45174 -2.63217 1.000 42.58075 ? 97  ILE A CG2 1 
ATOM   798 C  CD1 . ILE A 1 119 ? 36.67681 10.07089 -4.34124 1.000 49.11521 ? 97  ILE A CD1 1 
ATOM   799 N  N   . LEU A 1 120 ? 36.87306 14.28608 -0.62413 1.000 45.66896 ? 98  LEU A N   1 
ATOM   800 C  CA  . LEU A 1 120 ? 36.72246 14.78212 0.73902  1.000 44.06330 ? 98  LEU A CA  1 
ATOM   801 C  C   . LEU A 1 120 ? 36.27102 16.24313 0.75046  1.000 44.17193 ? 98  LEU A C   1 
ATOM   802 O  O   . LEU A 1 120 ? 35.48938 16.65786 1.62255  1.000 41.95116 ? 98  LEU A O   1 
ATOM   803 C  CB  . LEU A 1 120 ? 38.04412 14.59491 1.48127  1.000 44.36431 ? 98  LEU A CB  1 
ATOM   804 C  CG  . LEU A 1 120 ? 38.16987 14.92375 2.96047  1.000 47.75219 ? 98  LEU A CG  1 
ATOM   805 C  CD1 . LEU A 1 120 ? 37.06932 14.23266 3.75189  1.000 44.94763 ? 98  LEU A CD1 1 
ATOM   806 C  CD2 . LEU A 1 120 ? 39.54043 14.46012 3.39098  1.000 45.93436 ? 98  LEU A CD2 1 
ATOM   807 N  N   . GLU A 1 121 ? 36.74484 17.03458 -0.21682 1.000 45.05286 ? 99  GLU A N   1 
ATOM   808 C  CA  . GLU A 1 121 ? 36.31958 18.42612 -0.33690 1.000 40.43889 ? 99  GLU A CA  1 
ATOM   809 C  C   . GLU A 1 121 ? 34.84617 18.51793 -0.70317 1.000 42.57701 ? 99  GLU A C   1 
ATOM   810 O  O   . GLU A 1 121 ? 34.08819 19.25967 -0.07130 1.000 44.67541 ? 99  GLU A O   1 
ATOM   811 C  CB  . GLU A 1 121 ? 37.15239 19.12921 -1.39302 1.000 45.73910 ? 99  GLU A CB  1 
ATOM   812 C  CG  . GLU A 1 121 ? 38.42160 19.77311 -0.91775 1.000 54.30756 ? 99  GLU A CG  1 
ATOM   813 C  CD  . GLU A 1 121 ? 39.07454 20.54600 -2.05417 1.000 74.49228 ? 99  GLU A CD  1 
ATOM   814 O  OE1 . GLU A 1 121 ? 40.32394 20.50317 -2.18253 1.000 74.03816 ? 99  GLU A OE1 1 
ATOM   815 O  OE2 . GLU A 1 121 ? 38.31574 21.17415 -2.84111 1.000 77.21369 ? 99  GLU A OE2 1 
ATOM   816 N  N   . GLU A 1 122 ? 34.43063 17.78586 -1.74375 1.000 38.56065 ? 100 GLU A N   1 
ATOM   817 C  CA  . GLU A 1 122 ? 33.02551 17.74921 -2.11744 1.000 38.95407 ? 100 GLU A CA  1 
ATOM   818 C  C   . GLU A 1 122 ? 32.15920 17.38601 -0.92598 1.000 37.78652 ? 100 GLU A C   1 
ATOM   819 O  O   . GLU A 1 122 ? 31.05658 17.92584 -0.75701 1.000 35.57156 ? 100 GLU A O   1 
ATOM   820 C  CB  . GLU A 1 122 ? 32.79873 16.73726 -3.25218 1.000 39.04158 ? 100 GLU A CB  1 
ATOM   821 C  CG  . GLU A 1 122 ? 33.64234 16.92744 -4.52782 1.000 48.22051 ? 100 GLU A CG  1 
ATOM   822 C  CD  . GLU A 1 122 ? 33.01615 16.24249 -5.75708 1.000 54.13079 ? 100 GLU A CD  1 
ATOM   823 O  OE1 . GLU A 1 122 ? 31.95329 16.71303 -6.22798 1.000 51.75025 ? 100 GLU A OE1 1 
ATOM   824 O  OE2 . GLU A 1 122 ? 33.57070 15.22499 -6.24190 1.000 58.21368 ? 100 GLU A OE2 1 
ATOM   825 N  N   . LEU A 1 123 ? 32.62929 16.43273 -0.10321 1.000 37.89250 ? 101 LEU A N   1 
ATOM   826 C  CA  . LEU A 1 123 ? 31.87368 16.02005 1.08537  1.000 35.84796 ? 101 LEU A CA  1 
ATOM   827 C  C   . LEU A 1 123 ? 31.75093 17.16977 2.07786  1.000 33.27572 ? 101 LEU A C   1 
ATOM   828 O  O   . LEU A 1 123 ? 30.65585 17.46694 2.57002  1.000 32.61303 ? 101 LEU A O   1 
ATOM   829 C  CB  . LEU A 1 123 ? 32.53248 14.80790 1.73804  1.000 34.30266 ? 101 LEU A CB  1 
ATOM   830 C  CG  . LEU A 1 123 ? 32.17594 13.48895 1.06659  1.000 30.26334 ? 101 LEU A CG  1 
ATOM   831 C  CD1 . LEU A 1 123 ? 33.16767 12.46431 1.46881  1.000 31.17507 ? 101 LEU A CD1 1 
ATOM   832 C  CD2 . LEU A 1 123 ? 30.79057 13.05140 1.48422  1.000 34.63256 ? 101 LEU A CD2 1 
ATOM   833 N  N   . GLU A 1 124 ? 32.85005 17.85528 2.35746  1.000 34.61123 ? 102 GLU A N   1 
ATOM   834 C  CA  . GLU A 1 124 ? 32.74434 18.99500 3.25807  1.000 38.66117 ? 102 GLU A CA  1 
ATOM   835 C  C   . GLU A 1 124 ? 31.80099 20.06528 2.71657  1.000 38.55807 ? 102 GLU A C   1 
ATOM   836 O  O   . GLU A 1 124 ? 31.18440 20.78187 3.50966  1.000 42.93907 ? 102 GLU A O   1 
ATOM   837 C  CB  . GLU A 1 124 ? 34.12696 19.58017 3.53397  1.000 41.56283 ? 102 GLU A CB  1 
ATOM   838 C  CG  . GLU A 1 124 ? 34.12337 21.05273 3.92084  1.000 40.59459 ? 102 GLU A CG  1 
ATOM   839 C  CD  . GLU A 1 124 ? 33.78944 21.32351 5.38253  1.000 56.66173 ? 102 GLU A CD  1 
ATOM   840 O  OE1 . GLU A 1 124 ? 33.21102 20.43930 6.08093  1.000 53.24073 ? 102 GLU A OE1 1 
ATOM   841 O  OE2 . GLU A 1 124 ? 34.10972 22.45581 5.82485  1.000 59.97361 ? 102 GLU A OE2 1 
ATOM   842 N  N   . GLN A 1 125 ? 31.68030 20.20043 1.38500  1.000 35.91570 ? 103 GLN A N   1 
ATOM   843 C  CA  . GLN A 1 125 ? 30.83047 21.24699 0.80422  1.000 37.58827 ? 103 GLN A CA  1 
ATOM   844 C  C   . GLN A 1 125 ? 29.35701 20.91731 1.00066  1.000 35.48221 ? 103 GLN A C   1 
ATOM   845 O  O   . GLN A 1 125 ? 28.53645 21.79744 1.31639  1.000 33.03184 ? 103 GLN A O   1 
ATOM   846 C  CB  . GLN A 1 125 ? 31.14411 21.42375 -0.69808 1.000 41.13883 ? 103 GLN A CB  1 
ATOM   847 C  CG  . GLN A 1 125 ? 31.84387 22.73536 -1.07186 1.000 47.60368 ? 103 GLN A CG  1 
ATOM   848 C  CD  . GLN A 1 125 ? 32.70391 22.64606 -2.35295 1.000 60.41252 ? 103 GLN A CD  1 
ATOM   849 O  OE1 . GLN A 1 125 ? 32.40990 21.88280 -3.27634 1.000 67.85903 ? 103 GLN A OE1 1 
ATOM   850 N  NE2 . GLN A 1 125 ? 33.77277 23.43674 -2.40093 1.000 62.94501 ? 103 GLN A NE2 1 
ATOM   851 N  N   . VAL A 1 126 ? 29.00179 19.64851 0.82533  1.000 34.15543 ? 104 VAL A N   1 
ATOM   852 C  CA  . VAL A 1 126 ? 27.62085 19.24268 1.05404  1.000 32.65082 ? 104 VAL A CA  1 
ATOM   853 C  C   . VAL A 1 126 ? 27.24768 19.45497 2.51291  1.000 32.72500 ? 104 VAL A C   1 
ATOM   854 O  O   . VAL A 1 126 ? 26.18243 20.00176 2.82214  1.000 31.36606 ? 104 VAL A O   1 
ATOM   855 C  CB  . VAL A 1 126 ? 27.41662 17.78597 0.61119  1.000 32.68231 ? 104 VAL A CB  1 
ATOM   856 C  CG1 . VAL A 1 126 ? 25.97998 17.36089 0.83525  1.000 33.37830 ? 104 VAL A CG1 1 
ATOM   857 C  CG2 . VAL A 1 126 ? 27.81397 17.63999 -0.86483 1.000 30.33985 ? 104 VAL A CG2 1 
ATOM   858 N  N   . ALA A 1 127 ? 28.12707 19.04081 3.43598  1.000 35.22771 ? 105 ALA A N   1 
ATOM   859 C  CA  . ALA A 1 127 ? 27.80632 19.14280 4.85958  1.000 31.82629 ? 105 ALA A CA  1 
ATOM   860 C  C   . ALA A 1 127 ? 27.50795 20.58477 5.24461  1.000 30.81944 ? 105 ALA A C   1 
ATOM   861 O  O   . ALA A 1 127 ? 26.45478 20.88736 5.81562  1.000 33.26651 ? 105 ALA A O   1 
ATOM   862 C  CB  . ALA A 1 127 ? 28.95029 18.58468 5.70383  1.000 33.09365 ? 105 ALA A CB  1 
ATOM   863 N  N   . GLN A 1 128 ? 28.41962 21.49525 4.90250  1.000 31.39441 ? 106 GLN A N   1 
ATOM   864 C  CA  . GLN A 1 128 ? 28.22389 22.90359 5.21415  1.000 35.59903 ? 106 GLN A CA  1 
ATOM   865 C  C   . GLN A 1 128 ? 26.96621 23.47827 4.56231  1.000 37.50259 ? 106 GLN A C   1 
ATOM   866 O  O   . GLN A 1 128 ? 26.31649 24.35546 5.14707  1.000 39.11129 ? 106 GLN A O   1 
ATOM   867 C  CB  . GLN A 1 128 ? 29.47655 23.68624 4.80888  1.000 29.41983 ? 106 GLN A CB  1 
ATOM   868 C  CG  . GLN A 1 128 ? 30.71834 23.18681 5.55630  1.000 43.96046 ? 106 GLN A CG  1 
ATOM   869 C  CD  . GLN A 1 128 ? 30.43367 22.84705 7.04235  1.000 50.63740 ? 106 GLN A CD  1 
ATOM   870 O  OE1 . GLN A 1 128 ? 30.60896 21.69824 7.47234  1.000 51.24300 ? 106 GLN A OE1 1 
ATOM   871 N  NE2 . GLN A 1 128 ? 29.98574 23.84704 7.81796  1.000 42.70498 ? 106 GLN A NE2 1 
ATOM   872 N  N   . LYS A 1 129 ? 26.60183 23.00935 3.36206  1.000 33.48114 ? 107 LYS A N   1 
ATOM   873 C  CA  . LYS A 1 129 ? 25.34435 23.46323 2.75360  1.000 33.79035 ? 107 LYS A CA  1 
ATOM   874 C  C   . LYS A 1 129 ? 24.14876 23.06191 3.60640  1.000 34.52346 ? 107 LYS A C   1 
ATOM   875 O  O   . LYS A 1 129 ? 23.18125 23.81715 3.72455  1.000 36.32764 ? 107 LYS A O   1 
ATOM   876 C  CB  . LYS A 1 129 ? 25.21222 22.89830 1.34005  1.000 35.74922 ? 107 LYS A CB  1 
ATOM   877 C  CG  . LYS A 1 129 ? 26.10269 23.60986 0.33625  1.000 36.47568 ? 107 LYS A CG  1 
ATOM   878 C  CD  . LYS A 1 129 ? 26.35710 22.76499 -0.89223 1.000 36.83956 ? 107 LYS A CD  1 
ATOM   879 C  CE  . LYS A 1 129 ? 27.04788 23.61145 -1.92354 1.000 34.82824 ? 107 LYS A CE  1 
ATOM   880 N  NZ  . LYS A 1 129 ? 26.87857 23.04521 -3.27575 1.000 45.30206 ? 107 LYS A NZ  1 
ATOM   881 N  N   . VAL A 1 130 ? 24.19588 21.87001 4.20295  1.000 35.13749 ? 108 VAL A N   1 
ATOM   882 C  CA  . VAL A 1 130 ? 23.08056 21.38448 5.00622  1.000 37.77812 ? 108 VAL A CA  1 
ATOM   883 C  C   . VAL A 1 130 ? 23.00491 22.13600 6.33167  1.000 38.95250 ? 108 VAL A C   1 
ATOM   884 O  O   . VAL A 1 130 ? 21.95425 22.68264 6.69693  1.000 39.00191 ? 108 VAL A O   1 
ATOM   885 C  CB  . VAL A 1 130 ? 23.21735 19.87234 5.24166  1.000 36.59442 ? 108 VAL A CB  1 
ATOM   886 C  CG1 . VAL A 1 130 ? 22.15289 19.34070 6.27134  1.000 26.90837 ? 108 VAL A CG1 1 
ATOM   887 C  CG2 . VAL A 1 130 ? 23.18082 19.16116 3.90892  1.000 32.00161 ? 108 VAL A CG2 1 
ATOM   888 N  N   . ILE A 1 131 ? 24.12212 22.16915 7.06750  1.000 38.06384 ? 109 ILE A N   1 
ATOM   889 C  CA  . ILE A 1 131 ? 24.14054 22.65648 8.44986  1.000 39.83529 ? 109 ILE A CA  1 
ATOM   890 C  C   . ILE A 1 131 ? 23.98553 24.17032 8.53721  1.000 43.38404 ? 109 ILE A C   1 
ATOM   891 O  O   . ILE A 1 131 ? 23.57469 24.69429 9.58156  1.000 41.40153 ? 109 ILE A O   1 
ATOM   892 C  CB  . ILE A 1 131 ? 25.44709 22.21872 9.13223  1.000 34.85960 ? 109 ILE A CB  1 
ATOM   893 C  CG1 . ILE A 1 131 ? 25.57593 20.70745 9.05344  1.000 42.43641 ? 109 ILE A CG1 1 
ATOM   894 C  CG2 . ILE A 1 131 ? 25.48556 22.64969 10.58641 1.000 40.20231 ? 109 ILE A CG2 1 
ATOM   895 C  CD1 . ILE A 1 131 ? 27.02311 20.23277 9.08471  1.000 45.44891 ? 109 ILE A CD1 1 
ATOM   896 N  N   . SER A 1 132 ? 24.31218 24.89677 7.47767  1.000 41.24632 ? 110 SER A N   1 
ATOM   897 C  CA  . SER A 1 132 ? 24.15975 26.34147 7.49010  1.000 43.17027 ? 110 SER A CA  1 
ATOM   898 C  C   . SER A 1 132 ? 23.12947 26.80111 6.47170  1.000 48.11021 ? 110 SER A C   1 
ATOM   899 O  O   . SER A 1 132 ? 22.18024 27.50537 6.82064  1.000 56.73426 ? 110 SER A O   1 
ATOM   900 C  CB  . SER A 1 132 ? 25.49272 27.00414 7.21744  1.000 45.83751 ? 110 SER A CB  1 
ATOM   901 O  OG  . SER A 1 132 ? 26.10866 26.36216 6.12629  1.000 50.36253 ? 110 SER A OG  1 
HETATM 902 C  C32 . WUP B 2 .   ? 24.41355 14.29206 7.38492  1.000 39.19816 ? 201 WUP A C32 1 
HETATM 903 C  C31 . WUP B 2 .   ? 25.64047 14.95661 7.35405  1.000 38.03783 ? 201 WUP A C31 1 
HETATM 904 C  C30 . WUP B 2 .   ? 25.95280 15.73637 6.27239  1.000 38.44435 ? 201 WUP A C30 1 
HETATM 905 C  C29 . WUP B 2 .   ? 25.05047 15.85188 5.22439  1.000 34.01434 ? 201 WUP A C29 1 
HETATM 906 C  C28 . WUP B 2 .   ? 23.83498 15.17440 5.24635  1.000 33.16780 ? 201 WUP A C28 1 
HETATM 907 C  C21 . WUP B 2 .   ? 23.49970 14.38232 6.34163  1.000 36.87635 ? 201 WUP A C21 1 
HETATM 908 C  C18 . WUP B 2 .   ? 22.17740 13.63177 6.36939  1.000 33.60800 ? 201 WUP A C18 1 
HETATM 909 C  C8  . WUP B 2 .   ? 21.16212 14.14974 7.19197  1.000 33.41015 ? 201 WUP A C8  1 
HETATM 910 C  C7  . WUP B 2 .   ? 21.24506 15.40640 7.93628  1.000 28.39049 ? 201 WUP A C7  1 
HETATM 911 C  C6  . WUP B 2 .   ? 20.07810 15.53182 8.57702  1.000 29.62817 ? 201 WUP A C6  1 
HETATM 912 N  N2  . WUP B 2 .   ? 19.95584 13.53784 7.42277  1.000 36.19484 ? 201 WUP A N2  1 
HETATM 913 C  C5  . WUP B 2 .   ? 19.29278 14.36687 8.26431  1.000 30.81921 ? 201 WUP A C5  1 
HETATM 914 C  C19 . WUP B 2 .   ? 18.03059 14.04918 8.71535  1.000 33.57713 ? 201 WUP A C19 1 
HETATM 915 C  C4  . WUP B 2 .   ? 17.13632 13.25489 8.05814  1.000 33.25984 ? 201 WUP A C4  1 
HETATM 916 N  N1  . WUP B 2 .   ? 17.50115 12.39756 7.07261  1.000 35.36372 ? 201 WUP A N1  1 
HETATM 917 C  C3  . WUP B 2 .   ? 15.74590 13.27556 8.30856  1.000 32.53009 ? 201 WUP A C3  1 
HETATM 918 C  C2  . WUP B 2 .   ? 15.22189 12.38624 7.43139  1.000 39.46425 ? 201 WUP A C2  1 
HETATM 919 C  C12 . WUP B 2 .   ? 22.10743 12.45822 5.60656  1.000 31.36045 ? 201 WUP A C12 1 
HETATM 920 C  C11 . WUP B 2 .   ? 23.24292 11.81315 4.97491  1.000 30.02756 ? 201 WUP A C11 1 
HETATM 921 C  C10 . WUP B 2 .   ? 22.78339 10.72755 4.33616  1.000 35.75261 ? 201 WUP A C10 1 
HETATM 922 N  N3  . WUP B 2 .   ? 20.98421 11.74995 5.30767  1.000 28.48745 ? 201 WUP A N3  1 
HETATM 923 C  C9  . WUP B 2 .   ? 21.34833 10.66603 4.52851  1.000 31.89024 ? 201 WUP A C9  1 
HETATM 924 C  C17 . WUP B 2 .   ? 20.53679 9.63942  3.97305  1.000 31.05553 ? 201 WUP A C17 1 
HETATM 925 C  C16 . WUP B 2 .   ? 19.13879 9.66228  4.15242  1.000 32.36034 ? 201 WUP A C16 1 
HETATM 926 C  C15 . WUP B 2 .   ? 18.21783 8.84257  3.41457  1.000 36.81350 ? 201 WUP A C15 1 
HETATM 927 C  C14 . WUP B 2 .   ? 16.97300 9.17536  3.85885  1.000 33.40011 ? 201 WUP A C14 1 
HETATM 928 N  N4  . WUP B 2 .   ? 18.46271 10.47647 5.03484  1.000 30.70094 ? 201 WUP A N4  1 
HETATM 929 C  C13 . WUP B 2 .   ? 17.14178 10.20339 4.88120  1.000 35.76476 ? 201 WUP A C13 1 
HETATM 930 C  C20 . WUP B 2 .   ? 16.12214 10.85136 5.66136  1.000 38.47504 ? 201 WUP A C20 1 
HETATM 931 C  C1  . WUP B 2 .   ? 16.33675 11.81912 6.65559  1.000 40.09643 ? 201 WUP A C1  1 
HETATM 932 C  C22 . WUP B 2 .   ? 14.67378 10.62295 5.44347  1.000 43.57179 ? 201 WUP A C22 1 
HETATM 933 C  C27 . WUP B 2 .   ? 13.88822 9.91927  6.37584  1.000 40.76059 ? 201 WUP A C27 1 
HETATM 934 C  C26 . WUP B 2 .   ? 12.51238 9.75688  6.16621  1.000 43.86119 ? 201 WUP A C26 1 
HETATM 935 C  C25 . WUP B 2 .   ? 11.90958 10.28604 5.04077  1.000 44.52987 ? 201 WUP A C25 1 
HETATM 936 C  C24 . WUP B 2 .   ? 12.65429 10.98498 4.11250  1.000 41.75894 ? 201 WUP A C24 1 
HETATM 937 C  C23 . WUP B 2 .   ? 14.01699 11.14584 4.33284  1.000 44.27526 ? 201 WUP A C23 1 
HETATM 938 FE FE  . WUP B 2 .   ? 19.26652 12.26242 6.36229  1.000 35.55374 ? 201 WUP A FE  1 
HETATM 939 H  H1  . WUP B 2 .   ? 24.20054 13.77267 8.12637  1.000 47.11109 ? 201 WUP A H1  1 
HETATM 940 H  H2  . WUP B 2 .   ? 26.23961 14.87105 8.06017  1.000 45.71869 ? 201 WUP A H2  1 
HETATM 941 H  H3  . WUP B 2 .   ? 26.76593 16.18657 6.24011  1.000 46.20652 ? 201 WUP A H3  1 
HETATM 942 H  H4  . WUP B 2 .   ? 25.26267 16.39075 4.49672  1.000 40.89050 ? 201 WUP A H4  1 
HETATM 943 H  H5  . WUP B 2 .   ? 23.24685 15.25055 4.52996  1.000 39.87465 ? 201 WUP A H5  1 
HETATM 944 H  H6  . WUP B 2 .   ? 21.96300 15.99712 7.95890  1.000 34.14188 ? 201 WUP A H6  1 
HETATM 945 H  H7  . WUP B 2 .   ? 19.82165 16.23973 9.12292  1.000 35.62710 ? 201 WUP A H7  1 
HETATM 946 H  H8  . WUP B 2 .   ? 17.76646 14.40434 9.53327  1.000 40.36585 ? 201 WUP A H8  1 
HETATM 947 H  H9  . WUP B 2 .   ? 15.29157 13.78786 8.93787  1.000 39.10940 ? 201 WUP A H9  1 
HETATM 948 H  H10 . WUP B 2 .   ? 14.32173 12.17271 7.33643  1.000 47.43040 ? 201 WUP A H10 1 
HETATM 949 H  H11 . WUP B 2 .   ? 24.12695 12.10013 5.00729  1.000 36.10636 ? 201 WUP A H11 1 
HETATM 950 H  H12 . WUP B 2 .   ? 23.29768 10.12088 3.85412  1.000 42.97642 ? 201 WUP A H12 1 
HETATM 951 H  H13 . WUP B 2 .   ? 20.92988 8.94941  3.48903  1.000 37.33992 ? 201 WUP A H13 1 
HETATM 952 H  H14 . WUP B 2 .   ? 18.42918 8.21188  2.76460  1.000 44.24949 ? 201 WUP A H14 1 
HETATM 953 H  H15 . WUP B 2 .   ? 16.16789 8.81438  3.56491  1.000 40.15342 ? 201 WUP A H15 1 
HETATM 954 H  H16 . WUP B 2 .   ? 14.28486 9.55960  7.13624  1.000 48.98600 ? 201 WUP A H16 1 
HETATM 955 H  H17 . WUP B 2 .   ? 12.00209 9.29028  6.78813  1.000 52.70672 ? 201 WUP A H17 1 
HETATM 956 H  H18 . WUP B 2 .   ? 10.99635 10.17017 4.90853  1.000 53.50914 ? 201 WUP A H18 1 
HETATM 957 H  H19 . WUP B 2 .   ? 12.25112 11.34136 3.35399  1.000 50.18402 ? 201 WUP A H19 1 
HETATM 958 H  H20 . WUP B 2 .   ? 14.51293 11.62522 3.70902  1.000 53.20360 ? 201 WUP A H20 1 
HETATM 959 CL CL  . CL  C 3 .   ? 27.33743 20.44978 -3.47802 1.000 54.13253 ? 202 CL  A CL  1 
HETATM 960 CL CL  . CL  D 3 .   ? 35.05525 13.20321 -8.11403 1.000 67.73012 ? 203 CL  A CL  1 
HETATM 961 CL CL  . CL  E 3 .   ? 17.42777 15.63035 10.62907 1.000 30.82914 ? 204 CL  A CL  1 
HETATM 962 O  O   . HOH F 4 .   ? 18.62003 14.08154 4.76956  1.000 37.91426 ? 301 HOH A O   1 
HETATM 963 O  O   . HOH F 4 .   ? 13.72778 14.52440 2.28259  1.000 39.08957 ? 302 HOH A O   1 
HETATM 964 O  O   . HOH F 4 .   ? 31.458   18.390   9.411    1.000 44.98323 ? 303 HOH A O   1 
HETATM 965 O  O   . HOH F 4 .   ? 20.292   28.461   5.663    1.000 41.64294 ? 304 HOH A O   1 
HETATM 966 O  O   . HOH F 4 .   ? 29.64387 17.25507 -5.57611 1.000 45.37685 ? 305 HOH A O   1 
HETATM 967 O  O   . HOH F 4 .   ? 17.34716 12.91558 2.65169  1.000 35.91082 ? 306 HOH A O   1 
HETATM 968 O  O   . HOH F 4 .   ? 10.94809 16.53337 5.17774  1.000 44.60043 ? 307 HOH A O   1 
HETATM 969 O  O   . HOH F 4 .   ? 25.25672 12.44943 -6.48778 1.000 46.01925 ? 308 HOH A O   1 
HETATM 970 O  O   . HOH F 4 .   ? 35.81513 22.36993 -3.92867 1.000 61.63018 ? 309 HOH A O   1 
HETATM 971 O  O   . HOH F 4 .   ? 20.14198 18.01312 16.12951 1.000 33.47386 ? 310 HOH A O   1 
HETATM 972 O  O   . HOH F 4 .   ? 36.82853 1.24429  7.42876  1.000 60.84630 ? 311 HOH A O   1 
HETATM 973 O  O   . HOH F 4 .   ? 16.28467 1.39078  16.88608 1.000 54.17275 ? 312 HOH A O   1 
HETATM 974 O  O   . HOH F 4 .   ? 14.73996 14.06466 12.30828 1.000 33.04768 ? 313 HOH A O   1 
HETATM 975 O  O   . HOH F 4 .   ? 20.89455 7.13728  18.41590 1.000 45.48028 ? 314 HOH A O   1 
HETATM 976 O  O   . HOH F 4 .   ? 16.67543 10.90414 1.29245  1.000 39.23792 ? 315 HOH A O   1 
HETATM 977 O  O   . HOH F 4 .   ? 12.25636 13.89209 11.22304 1.000 37.11163 ? 316 HOH A O   1 
HETATM 978 O  O   . HOH F 4 .   ? 29.86834 19.39164 -3.74251 1.000 46.23679 ? 317 HOH A O   1 
# 
