data_9BQR
# 
_entry.id   9BQR 
# 
_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   9BQR         pdb_00009bqr 10.2210/pdb9bqr/pdb 
WWPDB D_1000283986 ?            ?                   
# 
_pdbx_audit_revision_history.ordinal             1 
_pdbx_audit_revision_history.data_content_type   'Structure model' 
_pdbx_audit_revision_history.major_revision      1 
_pdbx_audit_revision_history.minor_revision      0 
_pdbx_audit_revision_history.revision_date       2025-04-16 
_pdbx_audit_revision_history.part_number         ? 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
_pdbx_audit_revision_details.details             ? 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9BQR 
_pdbx_database_status.recvd_initial_deposition_date   2024-05-10 
_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              saumenc@olemiss.edu 
_pdbx_contact_author.name_first         Saumen 
_pdbx_contact_author.name_last          Chakraborty 
_pdbx_contact_author.name_mi            ? 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0002-9256-2769 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Chakraborty, S.' 1 ? 
'Sony, S.'        2 ? 
'Prakash, D.'     3 ? 
'Andi, B.'        4 ? 
# 
_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                   UK 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            'Nat Commun' 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            ? 
_citation.journal_id_ISSN           2041-1723 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            16 
_citation.language                  ? 
_citation.page_first                3048 
_citation.page_last                 3048 
_citation.title                     
'Controlling outer-sphere solvent reorganization energy to turn on or off the function of artificial metalloenzymes.' 
_citation.year                      2025 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1038/s41467-025-57904-5 
_citation.pdbx_database_id_PubMed   40155633 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Prakash, D.'     1 0000-0001-5025-3135 
primary 'Mitra, S.'       2 ?                   
primary 'Sony, S.'        3 ?                   
primary 'Murphy, M.'      4 ?                   
primary 'Andi, B.'        5 0000-0002-7666-639X 
primary 'Ashley, L.'      6 ?                   
primary 'Prasad, P.'      7 ?                   
primary 'Chakraborty, S.' 8 0000-0002-9256-2769 
# 
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     syn 'K6E/E8K Double Mutant of Cu-4SCC' 4013.703 4  ? ? ? ? 
2 non-polymer syn 'COPPER (II) ION'                  63.546   1  ? ? ? ? 
3 water       nat water                              18.015   93 ? ? ? ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   yes 
_entity_poly.pdbx_seq_one_letter_code       '(ACE)GLAAIEQKHAAIKQELAAIKQELAAIKQELAAIKWEG(NH2)' 
_entity_poly.pdbx_seq_one_letter_code_can   XGLAAIEQKHAAIKQELAAIKQELAAIKQELAAIKWEGX 
_entity_poly.pdbx_strand_id                 A,B,C,D 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'COPPER (II) ION' CU  
3 water             HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  ACE n 
1 2  GLY n 
1 3  LEU n 
1 4  ALA n 
1 5  ALA n 
1 6  ILE n 
1 7  GLU n 
1 8  GLN n 
1 9  LYS n 
1 10 HIS n 
1 11 ALA n 
1 12 ALA n 
1 13 ILE n 
1 14 LYS n 
1 15 GLN n 
1 16 GLU n 
1 17 LEU n 
1 18 ALA n 
1 19 ALA n 
1 20 ILE n 
1 21 LYS n 
1 22 GLN n 
1 23 GLU n 
1 24 LEU n 
1 25 ALA n 
1 26 ALA n 
1 27 ILE n 
1 28 LYS n 
1 29 GLN n 
1 30 GLU n 
1 31 LEU n 
1 32 ALA n 
1 33 ALA n 
1 34 ILE n 
1 35 LYS n 
1 36 TRP n 
1 37 GLU n 
1 38 GLY n 
1 39 NH2 n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.pdbx_src_id            1 
_pdbx_entity_src_syn.pdbx_alt_source_flag   sample 
_pdbx_entity_src_syn.pdbx_beg_seq_num       1 
_pdbx_entity_src_syn.pdbx_end_seq_num       39 
_pdbx_entity_src_syn.organism_scientific    'synthetic construct' 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       32630 
_pdbx_entity_src_syn.details                ? 
# 
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 
ACE non-polymer         . 'ACETYL GROUP'    ? 'C2 H4 O'        44.053  
ALA 'L-peptide linking' y ALANINE           ? 'C3 H7 N O2'     89.093  
CU  non-polymer         . 'COPPER (II) ION' ? 'Cu 2'           63.546  
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 
NH2 non-polymer         . 'AMINO GROUP'     ? 'H2 N'           16.023  
TRP 'L-peptide linking' y TRYPTOPHAN        ? 'C11 H12 N2 O2'  204.225 
# 
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  ACE 1  0   0   ACE ACE A . n 
A 1 2  GLY 2  1   1   GLY GLY A . n 
A 1 3  LEU 3  2   2   LEU LEU A . n 
A 1 4  ALA 4  3   3   ALA ALA A . n 
A 1 5  ALA 5  4   4   ALA ALA A . n 
A 1 6  ILE 6  5   5   ILE ILE A . n 
A 1 7  GLU 7  6   6   GLU GLU A . n 
A 1 8  GLN 8  7   7   GLN GLN A . n 
A 1 9  LYS 9  8   8   LYS LYS A . n 
A 1 10 HIS 10 9   9   HIS HIS A . n 
A 1 11 ALA 11 10  10  ALA ALA A . n 
A 1 12 ALA 12 11  11  ALA ALA A . n 
A 1 13 ILE 13 12  12  ILE ILE A . n 
A 1 14 LYS 14 13  13  LYS LYS A . n 
A 1 15 GLN 15 14  14  GLN GLN A . n 
A 1 16 GLU 16 15  15  GLU GLU A . n 
A 1 17 LEU 17 16  16  LEU LEU A . n 
A 1 18 ALA 18 17  17  ALA ALA A . n 
A 1 19 ALA 19 18  18  ALA ALA A . n 
A 1 20 ILE 20 19  19  ILE ILE A . n 
A 1 21 LYS 21 20  20  LYS LYS A . n 
A 1 22 GLN 22 21  21  GLN GLN A . n 
A 1 23 GLU 23 22  22  GLU GLU A . n 
A 1 24 LEU 24 23  23  LEU LEU A . n 
A 1 25 ALA 25 24  24  ALA ALA A . n 
A 1 26 ALA 26 25  25  ALA ALA A . n 
A 1 27 ILE 27 26  26  ILE ILE A . n 
A 1 28 LYS 28 27  27  LYS LYS A . n 
A 1 29 GLN 29 28  28  GLN GLN A . n 
A 1 30 GLU 30 29  29  GLU GLU A . n 
A 1 31 LEU 31 30  30  LEU LEU A . n 
A 1 32 ALA 32 31  31  ALA ALA A . n 
A 1 33 ALA 33 32  32  ALA ALA A . n 
A 1 34 ILE 34 33  33  ILE ILE A . n 
A 1 35 LYS 35 34  34  LYS LYS A . n 
A 1 36 TRP 36 35  35  TRP TRP A . n 
A 1 37 GLU 37 36  36  GLU GLU A . n 
A 1 38 GLY 38 37  37  GLY GLY A . n 
A 1 39 NH2 39 38  ?   ?   ?   A . n 
B 1 1  ACE 1  0   0   ACE ACE B . n 
B 1 2  GLY 2  1   1   GLY GLY B . n 
B 1 3  LEU 3  2   2   LEU LEU B . n 
B 1 4  ALA 4  3   3   ALA ALA B . n 
B 1 5  ALA 5  4   4   ALA ALA B . n 
B 1 6  ILE 6  5   5   ILE ILE B . n 
B 1 7  GLU 7  6   6   GLU GLU B . n 
B 1 8  GLN 8  7   7   GLN GLN B . n 
B 1 9  LYS 9  8   8   LYS LYS B . n 
B 1 10 HIS 10 9   9   HIS HIS B . n 
B 1 11 ALA 11 10  10  ALA ALA B . n 
B 1 12 ALA 12 11  11  ALA ALA B . n 
B 1 13 ILE 13 12  12  ILE ILE B . n 
B 1 14 LYS 14 13  13  LYS LYS B . n 
B 1 15 GLN 15 14  14  GLN GLN B . n 
B 1 16 GLU 16 15  15  GLU GLU B . n 
B 1 17 LEU 17 16  16  LEU LEU B . n 
B 1 18 ALA 18 17  17  ALA ALA B . n 
B 1 19 ALA 19 18  18  ALA ALA B . n 
B 1 20 ILE 20 19  19  ILE ILE B . n 
B 1 21 LYS 21 20  20  LYS LYS B . n 
B 1 22 GLN 22 21  21  GLN GLN B . n 
B 1 23 GLU 23 22  22  GLU GLU B . n 
B 1 24 LEU 24 23  23  LEU LEU B . n 
B 1 25 ALA 25 24  24  ALA ALA B . n 
B 1 26 ALA 26 25  25  ALA ALA B . n 
B 1 27 ILE 27 26  26  ILE ILE B . n 
B 1 28 LYS 28 27  27  LYS LYS B . n 
B 1 29 GLN 29 28  28  GLN GLN B . n 
B 1 30 GLU 30 29  29  GLU GLU B . n 
B 1 31 LEU 31 30  30  LEU LEU B . n 
B 1 32 ALA 32 31  31  ALA ALA B . n 
B 1 33 ALA 33 32  32  ALA ALA B . n 
B 1 34 ILE 34 33  33  ILE ILE B . n 
B 1 35 LYS 35 34  34  LYS LYS B . n 
B 1 36 TRP 36 35  35  TRP TRP B . n 
B 1 37 GLU 37 36  36  GLU GLU B . n 
B 1 38 GLY 38 37  37  GLY GLY B . n 
B 1 39 NH2 39 38  ?   ?   ?   B . n 
C 1 1  ACE 1  0   0   ACE ACE C . n 
C 1 2  GLY 2  1   1   GLY GLY C . n 
C 1 3  LEU 3  2   2   LEU LEU C . n 
C 1 4  ALA 4  3   3   ALA ALA C . n 
C 1 5  ALA 5  4   4   ALA ALA C . n 
C 1 6  ILE 6  5   5   ILE ILE C . n 
C 1 7  GLU 7  6   6   GLU GLU C . n 
C 1 8  GLN 8  7   7   GLN GLN C . n 
C 1 9  LYS 9  8   8   LYS LYS C . n 
C 1 10 HIS 10 9   9   HIS HIS C . n 
C 1 11 ALA 11 10  10  ALA ALA C . n 
C 1 12 ALA 12 11  11  ALA ALA C . n 
C 1 13 ILE 13 12  12  ILE ILE C . n 
C 1 14 LYS 14 13  13  LYS LYS C . n 
C 1 15 GLN 15 14  14  GLN GLN C . n 
C 1 16 GLU 16 15  15  GLU GLU C . n 
C 1 17 LEU 17 16  16  LEU LEU C . n 
C 1 18 ALA 18 17  17  ALA ALA C . n 
C 1 19 ALA 19 18  18  ALA ALA C . n 
C 1 20 ILE 20 19  19  ILE ILE C . n 
C 1 21 LYS 21 20  20  LYS LYS C . n 
C 1 22 GLN 22 21  21  GLN GLN C . n 
C 1 23 GLU 23 22  22  GLU GLU C . n 
C 1 24 LEU 24 23  23  LEU LEU C . n 
C 1 25 ALA 25 24  24  ALA ALA C . n 
C 1 26 ALA 26 25  25  ALA ALA C . n 
C 1 27 ILE 27 26  26  ILE ILE C . n 
C 1 28 LYS 28 27  27  LYS LYS C . n 
C 1 29 GLN 29 28  28  GLN GLN C . n 
C 1 30 GLU 30 29  29  GLU GLU C . n 
C 1 31 LEU 31 30  30  LEU LEU C . n 
C 1 32 ALA 32 31  31  ALA ALA C . n 
C 1 33 ALA 33 32  32  ALA ALA C . n 
C 1 34 ILE 34 33  33  ILE ILE C . n 
C 1 35 LYS 35 34  34  LYS LYS C . n 
C 1 36 TRP 36 35  35  TRP TRP C . n 
C 1 37 GLU 37 36  36  GLU GLU C . n 
C 1 38 GLY 38 37  37  GLY GLY C . n 
C 1 39 NH2 39 38  ?   ?   ?   C . n 
D 1 1  ACE 1  0   ?   ?   ?   D . n 
D 1 2  GLY 2  1   1   GLY GLY D . n 
D 1 3  LEU 3  2   2   LEU LEU D . n 
D 1 4  ALA 4  3   3   ALA ALA D . n 
D 1 5  ALA 5  4   4   ALA ALA D . n 
D 1 6  ILE 6  5   5   ILE ILE D . n 
D 1 7  GLU 7  6   6   GLU GLU D . n 
D 1 8  GLN 8  7   7   GLN GLN D . n 
D 1 9  LYS 9  8   8   LYS LYS D . n 
D 1 10 HIS 10 9   9   HIS HIS D . n 
D 1 11 ALA 11 10  10  ALA ALA D . n 
D 1 12 ALA 12 11  11  ALA ALA D . n 
D 1 13 ILE 13 12  12  ILE ILE D . n 
D 1 14 LYS 14 13  13  LYS LYS D . n 
D 1 15 GLN 15 14  14  GLN GLN D . n 
D 1 16 GLU 16 15  15  GLU GLU D . n 
D 1 17 LEU 17 16  16  LEU LEU D . n 
D 1 18 ALA 18 17  17  ALA ALA D . n 
D 1 19 ALA 19 18  18  ALA ALA D . n 
D 1 20 ILE 20 19  19  ILE ILE D . n 
D 1 21 LYS 21 20  20  LYS LYS D . n 
D 1 22 GLN 22 21  21  GLN GLN D . n 
D 1 23 GLU 23 22  22  GLU GLU D . n 
D 1 24 LEU 24 23  23  LEU LEU D . n 
D 1 25 ALA 25 24  24  ALA ALA D . n 
D 1 26 ALA 26 25  25  ALA ALA D . n 
D 1 27 ILE 27 26  26  ILE ILE D . n 
D 1 28 LYS 28 27  27  LYS LYS D . n 
D 1 29 GLN 29 28  28  GLN GLN D . n 
D 1 30 GLU 30 29  29  GLU GLU D . n 
D 1 31 LEU 31 30  30  LEU LEU D . n 
D 1 32 ALA 32 31  31  ALA ALA D . n 
D 1 33 ALA 33 32  32  ALA ALA D . n 
D 1 34 ILE 34 33  33  ILE ILE D . n 
D 1 35 LYS 35 34  34  LYS LYS D . n 
D 1 36 TRP 36 35  35  TRP TRP D . n 
D 1 37 GLU 37 36  36  GLU GLU D . n 
D 1 38 GLY 38 37  37  GLY GLY D . n 
D 1 39 NH2 39 101 101 NH2 NH2 D . n 
# 
_pdbx_entity_instance_feature.ordinal        1 
_pdbx_entity_instance_feature.comp_id        CU 
_pdbx_entity_instance_feature.asym_id        ? 
_pdbx_entity_instance_feature.seq_num        ? 
_pdbx_entity_instance_feature.auth_comp_id   CU 
_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 
E 2 CU  1  101 1  CU  CU  A . 
F 3 HOH 1  201 52 HOH HOH A . 
F 3 HOH 2  202 91 HOH HOH A . 
F 3 HOH 3  203 15 HOH HOH A . 
F 3 HOH 4  204 21 HOH HOH A . 
F 3 HOH 5  205 61 HOH HOH A . 
F 3 HOH 6  206 22 HOH HOH A . 
F 3 HOH 7  207 5  HOH HOH A . 
F 3 HOH 8  208 45 HOH HOH A . 
F 3 HOH 9  209 73 HOH HOH A . 
F 3 HOH 10 210 81 HOH HOH A . 
F 3 HOH 11 211 23 HOH HOH A . 
F 3 HOH 12 212 6  HOH HOH A . 
F 3 HOH 13 213 43 HOH HOH A . 
F 3 HOH 14 214 37 HOH HOH A . 
F 3 HOH 15 215 41 HOH HOH A . 
F 3 HOH 16 216 67 HOH HOH A . 
F 3 HOH 17 217 58 HOH HOH A . 
F 3 HOH 18 218 92 HOH HOH A . 
F 3 HOH 19 219 49 HOH HOH A . 
F 3 HOH 20 220 1  HOH HOH A . 
F 3 HOH 21 221 88 HOH HOH A . 
F 3 HOH 22 222 44 HOH HOH A . 
F 3 HOH 23 223 51 HOH HOH A . 
F 3 HOH 24 224 50 HOH HOH A . 
F 3 HOH 25 225 90 HOH HOH A . 
G 3 HOH 1  101 70 HOH HOH B . 
G 3 HOH 2  102 16 HOH HOH B . 
G 3 HOH 3  103 56 HOH HOH B . 
G 3 HOH 4  104 74 HOH HOH B . 
G 3 HOH 5  105 7  HOH HOH B . 
G 3 HOH 6  106 30 HOH HOH B . 
G 3 HOH 7  107 19 HOH HOH B . 
G 3 HOH 8  108 71 HOH HOH B . 
G 3 HOH 9  109 93 HOH HOH B . 
G 3 HOH 10 110 57 HOH HOH B . 
G 3 HOH 11 111 29 HOH HOH B . 
G 3 HOH 12 112 46 HOH HOH B . 
G 3 HOH 13 113 80 HOH HOH B . 
G 3 HOH 14 114 77 HOH HOH B . 
G 3 HOH 15 115 68 HOH HOH B . 
G 3 HOH 16 116 25 HOH HOH B . 
G 3 HOH 17 117 35 HOH HOH B . 
G 3 HOH 18 118 76 HOH HOH B . 
G 3 HOH 19 119 79 HOH HOH B . 
G 3 HOH 20 120 36 HOH HOH B . 
G 3 HOH 21 121 84 HOH HOH B . 
G 3 HOH 22 122 39 HOH HOH B . 
H 3 HOH 1  101 83 HOH HOH C . 
H 3 HOH 2  102 86 HOH HOH C . 
H 3 HOH 3  103 34 HOH HOH C . 
H 3 HOH 4  104 87 HOH HOH C . 
H 3 HOH 5  105 63 HOH HOH C . 
H 3 HOH 6  106 78 HOH HOH C . 
H 3 HOH 7  107 2  HOH HOH C . 
H 3 HOH 8  108 82 HOH HOH C . 
H 3 HOH 9  109 18 HOH HOH C . 
H 3 HOH 10 110 48 HOH HOH C . 
H 3 HOH 11 111 24 HOH HOH C . 
H 3 HOH 12 112 12 HOH HOH C . 
H 3 HOH 13 113 33 HOH HOH C . 
H 3 HOH 14 114 72 HOH HOH C . 
H 3 HOH 15 115 38 HOH HOH C . 
H 3 HOH 16 116 31 HOH HOH C . 
H 3 HOH 17 117 69 HOH HOH C . 
H 3 HOH 18 118 64 HOH HOH C . 
H 3 HOH 19 119 60 HOH HOH C . 
H 3 HOH 20 120 53 HOH HOH C . 
H 3 HOH 21 121 65 HOH HOH C . 
H 3 HOH 22 122 17 HOH HOH C . 
H 3 HOH 23 123 32 HOH HOH C . 
H 3 HOH 24 124 10 HOH HOH C . 
H 3 HOH 25 125 89 HOH HOH C . 
I 3 HOH 1  201 28 HOH HOH D . 
I 3 HOH 2  202 8  HOH HOH D . 
I 3 HOH 3  203 9  HOH HOH D . 
I 3 HOH 4  204 55 HOH HOH D . 
I 3 HOH 5  205 3  HOH HOH D . 
I 3 HOH 6  206 26 HOH HOH D . 
I 3 HOH 7  207 59 HOH HOH D . 
I 3 HOH 8  208 13 HOH HOH D . 
I 3 HOH 9  209 27 HOH HOH D . 
I 3 HOH 10 210 11 HOH HOH D . 
I 3 HOH 11 211 14 HOH HOH D . 
I 3 HOH 12 212 20 HOH HOH D . 
I 3 HOH 13 213 66 HOH HOH D . 
I 3 HOH 14 214 42 HOH HOH D . 
I 3 HOH 15 215 40 HOH HOH D . 
I 3 HOH 16 216 47 HOH HOH D . 
I 3 HOH 17 217 75 HOH HOH D . 
I 3 HOH 18 218 62 HOH HOH D . 
I 3 HOH 19 219 85 HOH HOH D . 
I 3 HOH 20 220 54 HOH HOH D . 
I 3 HOH 21 221 4  HOH HOH D . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? REFMAC ? ? ? 5.8.0425 1 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? .        2 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? .        3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER ? ? ? .        4 
# 
_cell.angle_alpha                  90.00 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   98.54 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.00 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9BQR 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     34.553 
_cell.length_a_esd                 ? 
_cell.length_b                     45.309 
_cell.length_b_esd                 ? 
_cell.length_c                     40.524 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        8 
_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                         9BQR 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                4 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P 1 21 1' 
_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                   9BQR 
_exptl.crystals_number            1 
_exptl.details                    ? 
_exptl.method                     'X-RAY DIFFRACTION' 
_exptl.method_details             ? 
# 
_exptl_crystal.colour                       ? 
_exptl_crystal.density_diffrn               ? 
_exptl_crystal.density_Matthews             1.95 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          37.05 
_exptl_crystal.description                  ? 
_exptl_crystal.F_000                        ? 
_exptl_crystal.id                           1 
_exptl_crystal.preparation                  ? 
_exptl_crystal.size_max                     ? 
_exptl_crystal.size_mid                     ? 
_exptl_crystal.size_min                     ? 
_exptl_crystal.size_rad                     ? 
_exptl_crystal.colour_lustre                ? 
_exptl_crystal.colour_modifier              ? 
_exptl_crystal.colour_primary               ? 
_exptl_crystal.density_meas                 ? 
_exptl_crystal.density_meas_esd             ? 
_exptl_crystal.density_meas_gt              ? 
_exptl_crystal.density_meas_lt              ? 
_exptl_crystal.density_meas_temp            ? 
_exptl_crystal.density_meas_temp_esd        ? 
_exptl_crystal.density_meas_temp_gt         ? 
_exptl_crystal.density_meas_temp_lt         ? 
_exptl_crystal.pdbx_crystal_image_url       ? 
_exptl_crystal.pdbx_crystal_image_format    ? 
_exptl_crystal.pdbx_mosaicity               ? 
_exptl_crystal.pdbx_mosaicity_esd           ? 
_exptl_crystal.pdbx_mosaic_method           ? 
_exptl_crystal.pdbx_mosaic_block_size       ? 
_exptl_crystal.pdbx_mosaic_block_size_esd   ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'VAPOR DIFFUSION, HANGING DROP' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              8.5 
_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 pH 8.5,
0.2M MgCl2.6H2O,
28% PEG 4000
;
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            295 
# 
_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 EIGER X 16M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2024-03-18 
_diffrn_detector.pdbx_frequency               ? 
_diffrn_detector.id                           ? 
_diffrn_detector.number_of_axes               ? 
# 
_diffrn_radiation.collimation                      ? 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.filter_edge                      ? 
_diffrn_radiation.inhomogeneity                    ? 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.polarisn_norm                    ? 
_diffrn_radiation.polarisn_ratio                   ? 
_diffrn_radiation.probe                            ? 
_diffrn_radiation.type                             ? 
_diffrn_radiation.xray_symbol                      ? 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.pdbx_wavelength_list             ? 
_diffrn_radiation.pdbx_wavelength                  ? 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_analyzer                    ? 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97936 
_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                        'NSLS-II BEAMLINE 17-ID-2' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.97936 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   17-ID-2 
_diffrn_source.pdbx_synchrotron_site       NSLS-II 
# 
_reflns.B_iso_Wilson_estimate                          ? 
_reflns.entry_id                                       9BQR 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.47 
_reflns.d_resolution_low                               28.15 
_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                                     20743 
_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                           98.2 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                6.8 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          11.9 
_reflns.pdbx_res_netI_over_av_sigmaI_2                 ? 
_reflns.pdbx_res_netI_over_sigmaI_2                    ? 
_reflns.pdbx_chi_squared                               ? 
_reflns.pdbx_scaling_rejects                           ? 
_reflns.pdbx_d_res_high_opt                            ? 
_reflns.pdbx_d_res_low_opt                             ? 
_reflns.pdbx_d_res_opt_method                          ? 
_reflns.phase_calculation_details                      ? 
_reflns.pdbx_Rrim_I_all                                ? 
_reflns.pdbx_Rpim_I_all                                ? 
_reflns.pdbx_d_opt                                     ? 
_reflns.pdbx_number_measured_all                       ? 
_reflns.pdbx_diffrn_id                                 1 
_reflns.pdbx_ordinal                                   1 
_reflns.pdbx_CC_half                                   0.998 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.070 
_reflns.pdbx_Rmerge_I_all                              ? 
_reflns.pdbx_Rsym_value                                ? 
_reflns.pdbx_CC_split_method                           ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_1                 ? 
_reflns.pdbx_aniso_diffraction_limit_2                 ? 
_reflns.pdbx_aniso_diffraction_limit_3                 ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
_reflns.pdbx_orthogonalization_convention              ? 
_reflns.pdbx_percent_possible_ellipsoidal              ? 
_reflns.pdbx_percent_possible_spherical                ? 
_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
_reflns.pdbx_percent_possible_spherical_anomalous      ? 
_reflns.pdbx_redundancy_anomalous                      ? 
_reflns.pdbx_CC_half_anomalous                         ? 
_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
_reflns.pdbx_percent_possible_anomalous                ? 
_reflns.pdbx_observed_signal_threshold                 ? 
_reflns.pdbx_signal_type                               ? 
_reflns.pdbx_signal_details                            ? 
_reflns.pdbx_signal_software_id                        ? 
# 
_reflns_shell.d_res_high                                    1.47 
_reflns_shell.d_res_low                                     1.51 
_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                             1440 
_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                                  0.97 
_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                                  0.490 
_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]                            0.02 
_refine.aniso_B[1][2]                            -0.00 
_refine.aniso_B[1][3]                            0.00 
_refine.aniso_B[2][2]                            0.00 
_refine.aniso_B[2][3]                            0.00 
_refine.aniso_B[3][3]                            -0.03 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               31.232 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               0.963 
_refine.correlation_coeff_Fo_to_Fc_free          0.952 
_refine.details                                  'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS' 
_refine.diff_density_max                         ? 
_refine.diff_density_max_esd                     ? 
_refine.diff_density_min                         ? 
_refine.diff_density_min_esd                     ? 
_refine.diff_density_rms                         ? 
_refine.diff_density_rms_esd                     ? 
_refine.entry_id                                 9BQR 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_abs_structure_details                 ? 
_refine.ls_abs_structure_Flack                   ? 
_refine.ls_abs_structure_Flack_esd               ? 
_refine.ls_abs_structure_Rogers                  ? 
_refine.ls_abs_structure_Rogers_esd              ? 
_refine.ls_d_res_high                            1.47 
_refine.ls_d_res_low                             28.15 
_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                     19729 
_refine.ls_number_reflns_R_free                  1009 
_refine.ls_number_reflns_R_work                  ? 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    98.18 
_refine.ls_percent_reflns_R_free                 4.9 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.20490 
_refine.ls_R_factor_R_free                       0.23624 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.20337 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    MASK 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_R_complete                          ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          ? 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               THROUGHOUT 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       'MAXIMUM LIKELIHOOD' 
_refine.pdbx_R_Free_selection_details            RANDOM 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       0.089 
_refine.pdbx_overall_ESU_R_Free                  0.089 
_refine.pdbx_solvent_vdw_probe_radii             1.20 
_refine.pdbx_solvent_ion_probe_radii             0.80 
_refine.pdbx_solvent_shrinkage_radii             0.80 
_refine.pdbx_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 ? 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.pdbx_diffrn_id                           1 
_refine.overall_SU_B                             1.639 
_refine.overall_SU_ML                            0.062 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         1 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       1.47 
_refine_hist.d_res_low                        28.15 
_refine_hist.number_atoms_solvent             93 
_refine_hist.number_atoms_total               1224 
_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        1130 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         1 
_refine_hist.pdbx_number_atoms_lipid          ? 
_refine_hist.pdbx_number_atoms_carb           ? 
_refine_hist.pdbx_pseudo_atom_details         ? 
# 
loop_
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.criterion 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.number 
_refine_ls_restr.rejects 
_refine_ls_restr.type 
_refine_ls_restr.weight 
_refine_ls_restr.pdbx_restraint_function 
'X-RAY DIFFRACTION' ? 0.009  0.012  1134 ? r_bond_refined_d             ? ? 
'X-RAY DIFFRACTION' ? 0.001  0.016  1212 ? r_bond_other_d               ? ? 
'X-RAY DIFFRACTION' ? 1.848  1.818  1511 ? r_angle_refined_deg          ? ? 
'X-RAY DIFFRACTION' ? 0.650  1.795  2788 ? r_angle_other_deg            ? ? 
'X-RAY DIFFRACTION' ? 5.434  5.000  144  ? r_dihedral_angle_1_deg       ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_dihedral_angle_2_deg       ? ? 
'X-RAY DIFFRACTION' ? 15.871 10.000 232  ? r_dihedral_angle_3_deg       ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_dihedral_angle_4_deg       ? ? 
'X-RAY DIFFRACTION' ? 0.093  0.200  176  ? r_chiral_restr               ? ? 
'X-RAY DIFFRACTION' ? 0.008  0.020  1281 ? r_gen_planes_refined         ? ? 
'X-RAY DIFFRACTION' ? 0.002  0.020  211  ? r_gen_planes_other           ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_nbd_refined                ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_nbd_other                  ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_nbtor_refined              ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_nbtor_other                ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_xyhbond_nbd_refined        ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_xyhbond_nbd_other          ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_metal_ion_refined          ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_metal_ion_other            ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_symmetry_vdw_refined       ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_symmetry_vdw_other         ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_symmetry_hbond_refined     ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_symmetry_hbond_other       ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_symmetry_metal_ion_refined ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_symmetry_metal_ion_other   ? ? 
'X-RAY DIFFRACTION' ? 3.537  3.076  591  ? r_mcbond_it                  ? ? 
'X-RAY DIFFRACTION' ? 3.464  3.070  590  ? r_mcbond_other               ? ? 
'X-RAY DIFFRACTION' ? 5.205  5.459  728  ? r_mcangle_it                 ? ? 
'X-RAY DIFFRACTION' ? 5.202  5.460  729  ? r_mcangle_other              ? ? 
'X-RAY DIFFRACTION' ? 4.371  3.534  543  ? r_scbond_it                  ? ? 
'X-RAY DIFFRACTION' ? 4.368  3.535  544  ? r_scbond_other               ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_scangle_it                 ? ? 
'X-RAY DIFFRACTION' ? 7.006  6.253  784  ? r_scangle_other              ? ? 
'X-RAY DIFFRACTION' ? 11.719 36.12  1429 ? r_long_range_B_refined       ? ? 
'X-RAY DIFFRACTION' ? 11.795 34.96  1391 ? r_long_range_B_other         ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_rigid_bond_restr           ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_sphericity_free            ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?    ? r_sphericity_bonded          ? ? 
# 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.d_res_high                       1.472 
_refine_ls_shell.d_res_low                        1.510 
_refine_ls_shell.number_reflns_all                ? 
_refine_ls_shell.number_reflns_obs                ? 
_refine_ls_shell.number_reflns_R_free             70 
_refine_ls_shell.number_reflns_R_work             1366 
_refine_ls_shell.percent_reflns_obs               91.35 
_refine_ls_shell.percent_reflns_R_free            ? 
_refine_ls_shell.R_factor_all                     ? 
_refine_ls_shell.R_factor_obs                     ? 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.R_factor_R_work                  0.324 
_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   20 
_refine_ls_shell.pdbx_phase_error                 ? 
_refine_ls_shell.pdbx_fsc_work                    ? 
_refine_ls_shell.pdbx_fsc_free                    ? 
_refine_ls_shell.R_factor_R_free                  0.287 
# 
_struct.entry_id                     9BQR 
_struct.title                        
;X-ray Structure of a Second-Sphere H-bond Deletion Mutant of a De Novo Designed Self Assembled Peptide Tetramer Featuring a Cu(His)4(H2O) Coordination Motif
;
_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        9BQR 
_struct_keywords.text            'De Novo Design, 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 1 ? 
C N N 1 ? 
D N N 1 ? 
E N N 2 ? 
F N N 3 ? 
G N N 3 ? 
H N N 3 ? 
I N N 3 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    9BQR 
_struct_ref.pdbx_db_accession          9BQR 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   ? 
_struct_ref.pdbx_align_begin           1 
# 
loop_
_struct_ref_seq.align_id 
_struct_ref_seq.ref_id 
_struct_ref_seq.pdbx_PDB_id_code 
_struct_ref_seq.pdbx_strand_id 
_struct_ref_seq.seq_align_beg 
_struct_ref_seq.pdbx_seq_align_beg_ins_code 
_struct_ref_seq.seq_align_end 
_struct_ref_seq.pdbx_seq_align_end_ins_code 
_struct_ref_seq.pdbx_db_accession 
_struct_ref_seq.db_align_beg 
_struct_ref_seq.pdbx_db_align_beg_ins_code 
_struct_ref_seq.db_align_end 
_struct_ref_seq.pdbx_db_align_end_ins_code 
_struct_ref_seq.pdbx_auth_seq_align_beg 
_struct_ref_seq.pdbx_auth_seq_align_end 
1 1 9BQR A 1 ? 39 ? 9BQR 0 ? 38  ? 0 38  
2 1 9BQR B 1 ? 39 ? 9BQR 0 ? 38  ? 0 38  
3 1 9BQR C 1 ? 39 ? 9BQR 0 ? 38  ? 0 38  
4 1 9BQR D 1 ? 39 ? 9BQR 0 ? 101 ? 0 101 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA 
_pdbx_struct_assembly.oligomeric_details   tetrameric 
_pdbx_struct_assembly.oligomeric_count     4 
# 
loop_
_pdbx_struct_assembly_prop.biol_id 
_pdbx_struct_assembly_prop.type 
_pdbx_struct_assembly_prop.value 
_pdbx_struct_assembly_prop.details 
1 'ABSA (A^2)' 6840 ? 
1 MORE         -67  ? 
1 'SSA (A^2)'  8750 ? 
# 
_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,G,H,I 
# 
_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 GLY A 2 ? GLY A 38 ? GLY A 1 GLY A 37 1 ? 37 
HELX_P HELX_P2 AA2 GLY B 2 ? GLY B 38 ? GLY B 1 GLY B 37 1 ? 37 
HELX_P HELX_P3 AA3 GLY C 2 ? GLN C 8  ? GLY C 1 GLN C 7  1 ? 7  
HELX_P HELX_P4 AA4 LYS C 9 ? GLU C 37 ? LYS C 8 GLU C 36 1 ? 29 
HELX_P HELX_P5 AA5 ALA D 4 ? GLU D 37 ? ALA D 3 GLU D 36 1 ? 34 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
_struct_conn.pdbx_role 
covale1 covale both ? A ACE 1  C   ? ? ? 1_555 A GLY 2  N   ? ? A ACE 0   A GLY 1   1_555 ? ? ? ? ? ? ? 1.324 ? ? 
covale2 covale both ? B ACE 1  C   ? ? ? 1_555 B GLY 2  N   ? ? B ACE 0   B GLY 1   1_555 ? ? ? ? ? ? ? 1.322 ? ? 
covale3 covale both ? C ACE 1  C   ? ? ? 1_555 C GLY 2  N   ? ? C ACE 0   C GLY 1   1_555 ? ? ? ? ? ? ? 1.335 ? ? 
covale4 covale both ? D GLY 38 C   ? ? ? 1_555 D NH2 39 N   ? ? D GLY 37  D NH2 101 1_555 ? ? ? ? ? ? ? 1.321 ? ? 
metalc1 metalc ?    ? A HIS 10 NE2 ? ? ? 1_555 E CU  .  CU  ? ? A HIS 9   A CU  101 1_555 ? ? ? ? ? ? ? 2.044 ? ? 
metalc2 metalc ?    ? E CU  .  CU  ? ? ? 1_555 F HOH .  O   ? ? A CU  101 A HOH 216 1_555 ? ? ? ? ? ? ? 2.558 ? ? 
metalc3 metalc ?    ? E CU  .  CU  ? ? ? 1_555 B HIS 10 NE2 ? ? A CU  101 B HIS 9   1_555 ? ? ? ? ? ? ? 2.045 ? ? 
metalc4 metalc ?    ? E CU  .  CU  ? ? ? 1_555 C HIS 10 NE2 ? ? A CU  101 C HIS 9   1_555 ? ? ? ? ? ? ? 2.194 ? ? 
metalc5 metalc ?    ? E CU  .  CU  ? ? ? 1_555 D HIS 10 NE2 ? ? A CU  101 D HIS 9   1_555 ? ? ? ? ? ? ? 2.107 ? ? 
# 
loop_
_struct_conn_type.id 
_struct_conn_type.criteria 
_struct_conn_type.reference 
covale ? ? 
metalc ? ? 
# 
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 10 ? A HIS 9   ? 1_555 CU ? E CU . ? A CU 101 ? 1_555 O   ? F HOH .  ? A HOH 216 ? 1_555 83.7  ? 
2  NE2 ? A HIS 10 ? A HIS 9   ? 1_555 CU ? E CU . ? A CU 101 ? 1_555 NE2 ? B HIS 10 ? B HIS 9   ? 1_555 168.9 ? 
3  O   ? F HOH .  ? A HOH 216 ? 1_555 CU ? E CU . ? A CU 101 ? 1_555 NE2 ? B HIS 10 ? B HIS 9   ? 1_555 85.4  ? 
4  NE2 ? A HIS 10 ? A HIS 9   ? 1_555 CU ? E CU . ? A CU 101 ? 1_555 NE2 ? C HIS 10 ? C HIS 9   ? 1_555 95.2  ? 
5  O   ? F HOH .  ? A HOH 216 ? 1_555 CU ? E CU . ? A CU 101 ? 1_555 NE2 ? C HIS 10 ? C HIS 9   ? 1_555 109.6 ? 
6  NE2 ? B HIS 10 ? B HIS 9   ? 1_555 CU ? E CU . ? A CU 101 ? 1_555 NE2 ? C HIS 10 ? C HIS 9   ? 1_555 86.2  ? 
7  NE2 ? A HIS 10 ? A HIS 9   ? 1_555 CU ? E CU . ? A CU 101 ? 1_555 NE2 ? D HIS 10 ? D HIS 9   ? 1_555 88.2  ? 
8  O   ? F HOH .  ? A HOH 216 ? 1_555 CU ? E CU . ? A CU 101 ? 1_555 NE2 ? D HIS 10 ? D HIS 9   ? 1_555 101.0 ? 
9  NE2 ? B HIS 10 ? B HIS 9   ? 1_555 CU ? E CU . ? A CU 101 ? 1_555 NE2 ? D HIS 10 ? D HIS 9   ? 1_555 96.1  ? 
10 NE2 ? C HIS 10 ? C HIS 9   ? 1_555 CU ? E CU . ? A CU 101 ? 1_555 NE2 ? D HIS 10 ? D HIS 9   ? 1_555 149.3 ? 
# 
loop_
_pdbx_modification_feature.ordinal 
_pdbx_modification_feature.label_comp_id 
_pdbx_modification_feature.label_asym_id 
_pdbx_modification_feature.label_seq_id 
_pdbx_modification_feature.label_alt_id 
_pdbx_modification_feature.modified_residue_label_comp_id 
_pdbx_modification_feature.modified_residue_label_asym_id 
_pdbx_modification_feature.modified_residue_label_seq_id 
_pdbx_modification_feature.modified_residue_label_alt_id 
_pdbx_modification_feature.auth_comp_id 
_pdbx_modification_feature.auth_asym_id 
_pdbx_modification_feature.auth_seq_id 
_pdbx_modification_feature.PDB_ins_code 
_pdbx_modification_feature.symmetry 
_pdbx_modification_feature.modified_residue_auth_comp_id 
_pdbx_modification_feature.modified_residue_auth_asym_id 
_pdbx_modification_feature.modified_residue_auth_seq_id 
_pdbx_modification_feature.modified_residue_PDB_ins_code 
_pdbx_modification_feature.modified_residue_symmetry 
_pdbx_modification_feature.comp_id_linking_atom 
_pdbx_modification_feature.modified_residue_id_linking_atom 
_pdbx_modification_feature.modified_residue_id 
_pdbx_modification_feature.ref_pcm_id 
_pdbx_modification_feature.ref_comp_id 
_pdbx_modification_feature.type 
_pdbx_modification_feature.category 
1 ACE A 1  ? GLY A 2  ? ACE A 0   ? 1_555 GLY A 1  ? 1_555 . . GLY 12 ACE None 'Terminal acetylation' 
2 ACE B 1  ? GLY B 2  ? ACE B 0   ? 1_555 GLY B 1  ? 1_555 . . GLY 12 ACE None 'Terminal acetylation' 
3 ACE C 1  ? GLY C 2  ? ACE C 0   ? 1_555 GLY C 1  ? 1_555 . . GLY 12 ACE None 'Terminal acetylation' 
4 NH2 D 39 ? GLY D 38 ? NH2 D 101 ? 1_555 GLY D 37 ? 1_555 . . GLY 12 NH2 None 'Terminal amidation'   
# 
_pdbx_entry_details.entry_id                   9BQR 
_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   Y 
# 
loop_
_pdbx_validate_rmsd_angle.id 
_pdbx_validate_rmsd_angle.PDB_model_num 
_pdbx_validate_rmsd_angle.auth_atom_id_1 
_pdbx_validate_rmsd_angle.auth_asym_id_1 
_pdbx_validate_rmsd_angle.auth_comp_id_1 
_pdbx_validate_rmsd_angle.auth_seq_id_1 
_pdbx_validate_rmsd_angle.PDB_ins_code_1 
_pdbx_validate_rmsd_angle.label_alt_id_1 
_pdbx_validate_rmsd_angle.auth_atom_id_2 
_pdbx_validate_rmsd_angle.auth_asym_id_2 
_pdbx_validate_rmsd_angle.auth_comp_id_2 
_pdbx_validate_rmsd_angle.auth_seq_id_2 
_pdbx_validate_rmsd_angle.PDB_ins_code_2 
_pdbx_validate_rmsd_angle.label_alt_id_2 
_pdbx_validate_rmsd_angle.auth_atom_id_3 
_pdbx_validate_rmsd_angle.auth_asym_id_3 
_pdbx_validate_rmsd_angle.auth_comp_id_3 
_pdbx_validate_rmsd_angle.auth_seq_id_3 
_pdbx_validate_rmsd_angle.PDB_ins_code_3 
_pdbx_validate_rmsd_angle.label_alt_id_3 
_pdbx_validate_rmsd_angle.angle_value 
_pdbx_validate_rmsd_angle.angle_target_value 
_pdbx_validate_rmsd_angle.angle_deviation 
_pdbx_validate_rmsd_angle.angle_standard_deviation 
_pdbx_validate_rmsd_angle.linker_flag 
1 1 CB C LYS 8 ? ? CA C LYS 8 ? ? C  C LYS 8 ? ? 96.62  110.40 -13.78 2.00 N 
2 1 N  C LYS 8 ? ? CA C LYS 8 ? ? CB C LYS 8 ? ? 121.51 110.60 10.91  1.80 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 GLU C 6 ? ? -129.66 -57.63 
2 1 LYS C 8 ? ? 124.50  -52.58 
3 1 ALA D 3 ? ? -155.66 -51.33 
# 
_pdbx_validate_main_chain_plane.id                       1 
_pdbx_validate_main_chain_plane.PDB_model_num            1 
_pdbx_validate_main_chain_plane.auth_comp_id             GLU 
_pdbx_validate_main_chain_plane.auth_asym_id             B 
_pdbx_validate_main_chain_plane.auth_seq_id              36 
_pdbx_validate_main_chain_plane.PDB_ins_code             ? 
_pdbx_validate_main_chain_plane.label_alt_id             A 
_pdbx_validate_main_chain_plane.improper_torsion_angle   -10.64 
# 
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 NH2 38 ? A NH2 39 
2 1 Y 1 B NH2 38 ? B NH2 39 
3 1 Y 1 C NH2 38 ? C NH2 39 
4 1 Y 1 D ACE 0  ? D ACE 1  
# 
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 
ACE C    C  N N 1   
ACE O    O  N N 2   
ACE CH3  C  N N 3   
ACE H    H  N N 4   
ACE H1   H  N N 5   
ACE H2   H  N N 6   
ACE H3   H  N N 7   
ALA N    N  N N 8   
ALA CA   C  N S 9   
ALA C    C  N N 10  
ALA O    O  N N 11  
ALA CB   C  N N 12  
ALA OXT  O  N N 13  
ALA H    H  N N 14  
ALA H2   H  N N 15  
ALA HA   H  N N 16  
ALA HB1  H  N N 17  
ALA HB2  H  N N 18  
ALA HB3  H  N N 19  
ALA HXT  H  N N 20  
CU  CU   CU N N 21  
GLN N    N  N N 22  
GLN CA   C  N S 23  
GLN C    C  N N 24  
GLN O    O  N N 25  
GLN CB   C  N N 26  
GLN CG   C  N N 27  
GLN CD   C  N N 28  
GLN OE1  O  N N 29  
GLN NE2  N  N N 30  
GLN OXT  O  N N 31  
GLN H    H  N N 32  
GLN H2   H  N N 33  
GLN HA   H  N N 34  
GLN HB2  H  N N 35  
GLN HB3  H  N N 36  
GLN HG2  H  N N 37  
GLN HG3  H  N N 38  
GLN HE21 H  N N 39  
GLN HE22 H  N N 40  
GLN HXT  H  N N 41  
GLU N    N  N N 42  
GLU CA   C  N S 43  
GLU C    C  N N 44  
GLU O    O  N N 45  
GLU CB   C  N N 46  
GLU CG   C  N N 47  
GLU CD   C  N N 48  
GLU OE1  O  N N 49  
GLU OE2  O  N N 50  
GLU OXT  O  N N 51  
GLU H    H  N N 52  
GLU H2   H  N N 53  
GLU HA   H  N N 54  
GLU HB2  H  N N 55  
GLU HB3  H  N N 56  
GLU HG2  H  N N 57  
GLU HG3  H  N N 58  
GLU HE2  H  N N 59  
GLU HXT  H  N N 60  
GLY N    N  N N 61  
GLY CA   C  N N 62  
GLY C    C  N N 63  
GLY O    O  N N 64  
GLY OXT  O  N N 65  
GLY H    H  N N 66  
GLY H2   H  N N 67  
GLY HA2  H  N N 68  
GLY HA3  H  N N 69  
GLY HXT  H  N N 70  
HIS N    N  N N 71  
HIS CA   C  N S 72  
HIS C    C  N N 73  
HIS O    O  N N 74  
HIS CB   C  N N 75  
HIS CG   C  Y N 76  
HIS ND1  N  Y N 77  
HIS CD2  C  Y N 78  
HIS CE1  C  Y N 79  
HIS NE2  N  Y N 80  
HIS OXT  O  N N 81  
HIS H    H  N N 82  
HIS H2   H  N N 83  
HIS HA   H  N N 84  
HIS HB2  H  N N 85  
HIS HB3  H  N N 86  
HIS HD1  H  N N 87  
HIS HD2  H  N N 88  
HIS HE1  H  N N 89  
HIS HE2  H  N N 90  
HIS HXT  H  N N 91  
HOH O    O  N N 92  
HOH H1   H  N N 93  
HOH H2   H  N N 94  
ILE N    N  N N 95  
ILE CA   C  N S 96  
ILE C    C  N N 97  
ILE O    O  N N 98  
ILE CB   C  N S 99  
ILE CG1  C  N N 100 
ILE CG2  C  N N 101 
ILE CD1  C  N N 102 
ILE OXT  O  N N 103 
ILE H    H  N N 104 
ILE H2   H  N N 105 
ILE HA   H  N N 106 
ILE HB   H  N N 107 
ILE HG12 H  N N 108 
ILE HG13 H  N N 109 
ILE HG21 H  N N 110 
ILE HG22 H  N N 111 
ILE HG23 H  N N 112 
ILE HD11 H  N N 113 
ILE HD12 H  N N 114 
ILE HD13 H  N N 115 
ILE HXT  H  N N 116 
LEU N    N  N N 117 
LEU CA   C  N S 118 
LEU C    C  N N 119 
LEU O    O  N N 120 
LEU CB   C  N N 121 
LEU CG   C  N N 122 
LEU CD1  C  N N 123 
LEU CD2  C  N N 124 
LEU OXT  O  N N 125 
LEU H    H  N N 126 
LEU H2   H  N N 127 
LEU HA   H  N N 128 
LEU HB2  H  N N 129 
LEU HB3  H  N N 130 
LEU HG   H  N N 131 
LEU HD11 H  N N 132 
LEU HD12 H  N N 133 
LEU HD13 H  N N 134 
LEU HD21 H  N N 135 
LEU HD22 H  N N 136 
LEU HD23 H  N N 137 
LEU HXT  H  N N 138 
LYS N    N  N N 139 
LYS CA   C  N S 140 
LYS C    C  N N 141 
LYS O    O  N N 142 
LYS CB   C  N N 143 
LYS CG   C  N N 144 
LYS CD   C  N N 145 
LYS CE   C  N N 146 
LYS NZ   N  N N 147 
LYS OXT  O  N N 148 
LYS H    H  N N 149 
LYS H2   H  N N 150 
LYS HA   H  N N 151 
LYS HB2  H  N N 152 
LYS HB3  H  N N 153 
LYS HG2  H  N N 154 
LYS HG3  H  N N 155 
LYS HD2  H  N N 156 
LYS HD3  H  N N 157 
LYS HE2  H  N N 158 
LYS HE3  H  N N 159 
LYS HZ1  H  N N 160 
LYS HZ2  H  N N 161 
LYS HZ3  H  N N 162 
LYS HXT  H  N N 163 
NH2 N    N  N N 164 
NH2 HN1  H  N N 165 
NH2 HN2  H  N N 166 
TRP N    N  N N 167 
TRP CA   C  N S 168 
TRP C    C  N N 169 
TRP O    O  N N 170 
TRP CB   C  N N 171 
TRP CG   C  Y N 172 
TRP CD1  C  Y N 173 
TRP CD2  C  Y N 174 
TRP NE1  N  Y N 175 
TRP CE2  C  Y N 176 
TRP CE3  C  Y N 177 
TRP CZ2  C  Y N 178 
TRP CZ3  C  Y N 179 
TRP CH2  C  Y N 180 
TRP OXT  O  N N 181 
TRP H    H  N N 182 
TRP H2   H  N N 183 
TRP HA   H  N N 184 
TRP HB2  H  N N 185 
TRP HB3  H  N N 186 
TRP HD1  H  N N 187 
TRP HE1  H  N N 188 
TRP HE3  H  N N 189 
TRP HZ2  H  N N 190 
TRP HZ3  H  N N 191 
TRP HH2  H  N N 192 
TRP HXT  H  N N 193 
# 
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 
ACE C   O    doub N N 1   
ACE C   CH3  sing N N 2   
ACE C   H    sing N N 3   
ACE CH3 H1   sing N N 4   
ACE CH3 H2   sing N N 5   
ACE CH3 H3   sing N N 6   
ALA N   CA   sing N N 7   
ALA N   H    sing N N 8   
ALA N   H2   sing N N 9   
ALA CA  C    sing N N 10  
ALA CA  CB   sing N N 11  
ALA CA  HA   sing N N 12  
ALA C   O    doub N N 13  
ALA C   OXT  sing N N 14  
ALA CB  HB1  sing N N 15  
ALA CB  HB2  sing N N 16  
ALA CB  HB3  sing N N 17  
ALA OXT HXT  sing N N 18  
GLN N   CA   sing N N 19  
GLN N   H    sing N N 20  
GLN N   H2   sing N N 21  
GLN CA  C    sing N N 22  
GLN CA  CB   sing N N 23  
GLN CA  HA   sing N N 24  
GLN C   O    doub N N 25  
GLN C   OXT  sing N N 26  
GLN CB  CG   sing N N 27  
GLN CB  HB2  sing N N 28  
GLN CB  HB3  sing N N 29  
GLN CG  CD   sing N N 30  
GLN CG  HG2  sing N N 31  
GLN CG  HG3  sing N N 32  
GLN CD  OE1  doub N N 33  
GLN CD  NE2  sing N N 34  
GLN NE2 HE21 sing N N 35  
GLN NE2 HE22 sing N N 36  
GLN OXT HXT  sing N N 37  
GLU N   CA   sing N N 38  
GLU N   H    sing N N 39  
GLU N   H2   sing N N 40  
GLU CA  C    sing N N 41  
GLU CA  CB   sing N N 42  
GLU CA  HA   sing N N 43  
GLU C   O    doub N N 44  
GLU C   OXT  sing N N 45  
GLU CB  CG   sing N N 46  
GLU CB  HB2  sing N N 47  
GLU CB  HB3  sing N N 48  
GLU CG  CD   sing N N 49  
GLU CG  HG2  sing N N 50  
GLU CG  HG3  sing N N 51  
GLU CD  OE1  doub N N 52  
GLU CD  OE2  sing N N 53  
GLU OE2 HE2  sing N N 54  
GLU OXT HXT  sing N N 55  
GLY N   CA   sing N N 56  
GLY N   H    sing N N 57  
GLY N   H2   sing N N 58  
GLY CA  C    sing N N 59  
GLY CA  HA2  sing N N 60  
GLY CA  HA3  sing N N 61  
GLY C   O    doub N N 62  
GLY C   OXT  sing N N 63  
GLY OXT HXT  sing N N 64  
HIS N   CA   sing N N 65  
HIS N   H    sing N N 66  
HIS N   H2   sing N N 67  
HIS CA  C    sing N N 68  
HIS CA  CB   sing N N 69  
HIS CA  HA   sing N N 70  
HIS C   O    doub N N 71  
HIS C   OXT  sing N N 72  
HIS CB  CG   sing N N 73  
HIS CB  HB2  sing N N 74  
HIS CB  HB3  sing N N 75  
HIS CG  ND1  sing Y N 76  
HIS CG  CD2  doub Y N 77  
HIS ND1 CE1  doub Y N 78  
HIS ND1 HD1  sing N N 79  
HIS CD2 NE2  sing Y N 80  
HIS CD2 HD2  sing N N 81  
HIS CE1 NE2  sing Y N 82  
HIS CE1 HE1  sing N N 83  
HIS NE2 HE2  sing N N 84  
HIS OXT HXT  sing N N 85  
HOH O   H1   sing N N 86  
HOH O   H2   sing N N 87  
ILE N   CA   sing N N 88  
ILE N   H    sing N N 89  
ILE N   H2   sing N N 90  
ILE CA  C    sing N N 91  
ILE CA  CB   sing N N 92  
ILE CA  HA   sing N N 93  
ILE C   O    doub N N 94  
ILE C   OXT  sing N N 95  
ILE CB  CG1  sing N N 96  
ILE CB  CG2  sing N N 97  
ILE CB  HB   sing N N 98  
ILE CG1 CD1  sing N N 99  
ILE CG1 HG12 sing N N 100 
ILE CG1 HG13 sing N N 101 
ILE CG2 HG21 sing N N 102 
ILE CG2 HG22 sing N N 103 
ILE CG2 HG23 sing N N 104 
ILE CD1 HD11 sing N N 105 
ILE CD1 HD12 sing N N 106 
ILE CD1 HD13 sing N N 107 
ILE OXT HXT  sing N N 108 
LEU N   CA   sing N N 109 
LEU N   H    sing N N 110 
LEU N   H2   sing N N 111 
LEU CA  C    sing N N 112 
LEU CA  CB   sing N N 113 
LEU CA  HA   sing N N 114 
LEU C   O    doub N N 115 
LEU C   OXT  sing N N 116 
LEU CB  CG   sing N N 117 
LEU CB  HB2  sing N N 118 
LEU CB  HB3  sing N N 119 
LEU CG  CD1  sing N N 120 
LEU CG  CD2  sing N N 121 
LEU CG  HG   sing N N 122 
LEU CD1 HD11 sing N N 123 
LEU CD1 HD12 sing N N 124 
LEU CD1 HD13 sing N N 125 
LEU CD2 HD21 sing N N 126 
LEU CD2 HD22 sing N N 127 
LEU CD2 HD23 sing N N 128 
LEU OXT HXT  sing N N 129 
LYS N   CA   sing N N 130 
LYS N   H    sing N N 131 
LYS N   H2   sing N N 132 
LYS CA  C    sing N N 133 
LYS CA  CB   sing N N 134 
LYS CA  HA   sing N N 135 
LYS C   O    doub N N 136 
LYS C   OXT  sing N N 137 
LYS CB  CG   sing N N 138 
LYS CB  HB2  sing N N 139 
LYS CB  HB3  sing N N 140 
LYS CG  CD   sing N N 141 
LYS CG  HG2  sing N N 142 
LYS CG  HG3  sing N N 143 
LYS CD  CE   sing N N 144 
LYS CD  HD2  sing N N 145 
LYS CD  HD3  sing N N 146 
LYS CE  NZ   sing N N 147 
LYS CE  HE2  sing N N 148 
LYS CE  HE3  sing N N 149 
LYS NZ  HZ1  sing N N 150 
LYS NZ  HZ2  sing N N 151 
LYS NZ  HZ3  sing N N 152 
LYS OXT HXT  sing N N 153 
NH2 N   HN1  sing N N 154 
NH2 N   HN2  sing N N 155 
TRP N   CA   sing N N 156 
TRP N   H    sing N N 157 
TRP N   H2   sing N N 158 
TRP CA  C    sing N N 159 
TRP CA  CB   sing N N 160 
TRP CA  HA   sing N N 161 
TRP C   O    doub N N 162 
TRP C   OXT  sing N N 163 
TRP CB  CG   sing N N 164 
TRP CB  HB2  sing N N 165 
TRP CB  HB3  sing N N 166 
TRP CG  CD1  doub Y N 167 
TRP CG  CD2  sing Y N 168 
TRP CD1 NE1  sing Y N 169 
TRP CD1 HD1  sing N N 170 
TRP CD2 CE2  doub Y N 171 
TRP CD2 CE3  sing Y N 172 
TRP NE1 CE2  sing Y N 173 
TRP NE1 HE1  sing N N 174 
TRP CE2 CZ2  sing Y N 175 
TRP CE3 CZ3  doub Y N 176 
TRP CE3 HE3  sing N N 177 
TRP CZ2 CH2  doub Y N 178 
TRP CZ2 HZ2  sing N N 179 
TRP CZ3 CH2  sing Y N 180 
TRP CZ3 HZ3  sing N N 181 
TRP CH2 HH2  sing N N 182 
TRP OXT HXT  sing N N 183 
# 
_pdbx_audit_support.funding_organization   'Other private' 
_pdbx_audit_support.country                ? 
_pdbx_audit_support.grant_number           ? 
_pdbx_audit_support.ordinal                1 
# 
_pdbx_initial_refinement_model.id               1 
_pdbx_initial_refinement_model.entity_id_list   ? 
_pdbx_initial_refinement_model.type             'experimental model' 
_pdbx_initial_refinement_model.source_name      PDB 
_pdbx_initial_refinement_model.accession_code   8VHS 
_pdbx_initial_refinement_model.details          ? 
# 
_atom_sites.entry_id                    9BQR 
_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]   0.028941 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.004347 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.022071 
_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]   0.024954 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
_atom_sites.solution_primary            ? 
_atom_sites.solution_secondary          ? 
_atom_sites.solution_hydrogens          ? 
_atom_sites.special_details             ? 
# 
loop_
_atom_type.symbol 
C  
CU 
N  
O  
# 
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 
HETATM 1    C  C   . ACE A 1 1  ? 19.869  9.242   -2.196 1.00 57.45  ? 0   ACE A C   1 
HETATM 2    O  O   . ACE A 1 1  ? 19.201  8.637   -2.961 1.00 64.97  ? 0   ACE A O   1 
HETATM 3    C  CH3 . ACE A 1 1  ? 19.732  10.737  -2.061 1.00 60.58  ? 0   ACE A CH3 1 
ATOM   4    N  N   . GLY A 1 2  ? 20.731  8.623   -1.405 1.00 65.07  ? 1   GLY A N   1 
ATOM   5    C  CA  . GLY A 1 2  ? 20.628  7.163   -1.270 1.00 61.91  ? 1   GLY A CA  1 
ATOM   6    C  C   . GLY A 1 2  ? 20.794  6.639   0.143  1.00 62.04  ? 1   GLY A C   1 
ATOM   7    O  O   . GLY A 1 2  ? 19.776  6.424   0.798  1.00 63.36  ? 1   GLY A O   1 
ATOM   8    N  N   . LEU A 1 3  ? 22.022  6.493   0.630  1.00 59.66  ? 2   LEU A N   1 
ATOM   9    C  CA  . LEU A 1 3  ? 22.247  5.814   1.893  1.00 61.06  ? 2   LEU A CA  1 
ATOM   10   C  C   . LEU A 1 3  ? 21.633  6.625   3.039  1.00 56.12  ? 2   LEU A C   1 
ATOM   11   O  O   . LEU A 1 3  ? 20.784  6.102   3.761  1.00 47.47  ? 2   LEU A O   1 
ATOM   12   C  CB  . LEU A 1 3  ? 23.739  5.538   2.089  1.00 63.85  ? 2   LEU A CB  1 
ATOM   13   C  CG  . LEU A 1 3  ? 24.385  4.564   1.094  1.00 72.09  ? 2   LEU A CG  1 
ATOM   14   C  CD1 . LEU A 1 3  ? 25.898  4.473   1.286  1.00 69.75  ? 2   LEU A CD1 1 
ATOM   15   C  CD2 . LEU A 1 3  ? 23.739  3.174   1.183  1.00 71.97  ? 2   LEU A CD2 1 
ATOM   16   N  N   . ALA A 1 4  ? 22.035  7.895   3.202  1.00 52.46  ? 3   ALA A N   1 
ATOM   17   C  CA  . ALA A 1 4  ? 21.447  8.741   4.239  1.00 49.27  ? 3   ALA A CA  1 
ATOM   18   C  C   . ALA A 1 4  ? 19.948  8.952   4.005  1.00 42.77  ? 3   ALA A C   1 
ATOM   19   O  O   . ALA A 1 4  ? 19.217  9.219   4.949  1.00 41.87  ? 3   ALA A O   1 
ATOM   20   C  CB  . ALA A 1 4  ? 22.167  10.068  4.351  1.00 48.89  ? 3   ALA A CB  1 
ATOM   21   N  N   . ALA A 1 5  ? 19.491  8.847   2.755  1.00 35.85  ? 4   ALA A N   1 
ATOM   22   C  CA  . ALA A 1 5  ? 18.084  8.996   2.428  1.00 35.63  ? 4   ALA A CA  1 
ATOM   23   C  C   . ALA A 1 5  ? 17.236  7.789   2.847  1.00 37.05  ? 4   ALA A C   1 
ATOM   24   O  O   . ALA A 1 5  ? 16.077  7.945   3.253  1.00 36.88  ? 4   ALA A O   1 
ATOM   25   C  CB  . ALA A 1 5  ? 17.956  9.201   0.975  1.00 36.50  ? 4   ALA A CB  1 
ATOM   26   N  N   . ILE A 1 6  ? 17.792  6.589   2.663  1.00 36.86  ? 5   ILE A N   1 
ATOM   27   C  CA  . ILE A 1 6  ? 17.215  5.364   3.214  1.00 35.50  ? 5   ILE A CA  1 
ATOM   28   C  C   . ILE A 1 6  ? 17.150  5.468   4.730  1.00 34.05  ? 5   ILE A C   1 
ATOM   29   O  O   . ILE A 1 6  ? 16.129  5.110   5.326  1.00 32.24  ? 5   ILE A O   1 
ATOM   30   C  CB  . ILE A 1 6  ? 18.016  4.129   2.762  1.00 40.24  ? 5   ILE A CB  1 
ATOM   31   C  CG1 . ILE A 1 6  ? 17.811  3.860   1.266  1.00 45.23  ? 5   ILE A CG1 1 
ATOM   32   C  CG2 . ILE A 1 6  ? 17.654  2.898   3.599  1.00 40.47  ? 5   ILE A CG2 1 
ATOM   33   C  CD1 . ILE A 1 6  ? 18.955  3.124   0.589  1.00 47.47  ? 5   ILE A CD1 1 
ATOM   34   N  N   . GLU A 1 7  ? 18.248  5.925   5.335  1.00 31.09  ? 6   GLU A N   1 
ATOM   35   C  CA  . GLU A 1 7  ? 18.363  6.131   6.763  1.00 33.46  ? 6   GLU A CA  1 
ATOM   36   C  C   . GLU A 1 7  ? 17.281  7.134   7.176  1.00 34.29  ? 6   GLU A C   1 
ATOM   37   O  O   . GLU A 1 7  ? 16.698  6.958   8.231  1.00 34.45  ? 6   GLU A O   1 
ATOM   38   C  CB  . GLU A 1 7  ? 19.773  6.560   7.192  1.00 41.51  ? 6   GLU A CB  1 
ATOM   39   C  CG  . GLU A 1 7  ? 20.860  5.498   7.038  1.00 46.92  ? 6   GLU A CG  1 
ATOM   40   C  CD  . GLU A 1 7  ? 22.289  5.931   7.385  1.00 60.24  ? 6   GLU A CD  1 
ATOM   41   O  OE1 . GLU A 1 7  ? 22.532  7.132   7.657  1.00 67.55  ? 6   GLU A OE1 1 
ATOM   42   O  OE2 . GLU A 1 7  ? 23.186  5.055   7.395  1.00 65.97  ? 6   GLU A OE2 1 
ATOM   43   N  N   . GLN A 1 8  ? 16.967  8.131   6.318  1.00 31.28  ? 7   GLN A N   1 
ATOM   44   C  CA  . GLN A 1 8  ? 15.928  9.111   6.644  1.00 29.77  ? 7   GLN A CA  1 
ATOM   45   C  C   . GLN A 1 8  ? 14.565  8.420   6.797  1.00 26.85  ? 7   GLN A C   1 
ATOM   46   O  O   . GLN A 1 8  ? 13.824  8.701   7.769  1.00 25.12  ? 7   GLN A O   1 
ATOM   47   C  CB  . GLN A 1 8  ? 15.903  10.314  5.694  1.00 31.69  ? 7   GLN A CB  1 
ATOM   48   C  CG  . GLN A 1 8  ? 14.948  11.447  6.084  1.00 32.81  ? 7   GLN A CG  1 
ATOM   49   C  CD  . GLN A 1 8  ? 13.536  11.249  5.566  1.00 32.75  ? 7   GLN A CD  1 
ATOM   50   O  OE1 . GLN A 1 8  ? 13.320  10.681  4.499  1.00 34.09  ? 7   GLN A OE1 1 
ATOM   51   N  NE2 . GLN A 1 8  ? 12.537  11.623  6.355  1.00 34.88  ? 7   GLN A NE2 1 
ATOM   52   N  N   . LYS A 1 9  ? 14.161  7.623   5.788  1.00 25.23  ? 8   LYS A N   1 
ATOM   53   C  CA  . LYS A 1 9  ? 12.839  7.026   5.805  1.00 24.51  ? 8   LYS A CA  1 
ATOM   54   C  C   . LYS A 1 9  ? 12.821  6.001   6.930  1.00 21.18  ? 8   LYS A C   1 
ATOM   55   O  O   . LYS A 1 9  ? 11.814  5.890   7.649  1.00 23.07  ? 8   LYS A O   1 
ATOM   56   C  CB  . LYS A 1 9  ? 12.372  6.397   4.483  1.00 28.44  ? 8   LYS A CB  1 
ATOM   57   C  CG  . LYS A 1 9  ? 12.093  7.408   3.375  1.00 31.72  ? 8   LYS A CG  1 
ATOM   58   C  CD  . LYS A 1 9  ? 10.860  8.247   3.672  1.00 34.50  ? 8   LYS A CD  1 
ATOM   59   C  CE  . LYS A 1 9  ? 10.498  9.175   2.563  1.00 37.90  ? 8   LYS A CE  1 
ATOM   60   N  NZ  . LYS A 1 9  ? 11.492  10.244  2.439  1.00 39.11  ? 8   LYS A NZ  1 
ATOM   61   N  N   . HIS A 1 10 ? 13.917  5.262   7.131  1.00 23.72  ? 9   HIS A N   1 
ATOM   62   C  CA  . HIS A 1 10 ? 13.880  4.283   8.204  1.00 23.76  ? 9   HIS A CA  1 
ATOM   63   C  C   . HIS A 1 10 ? 13.810  4.958   9.578  1.00 25.53  ? 9   HIS A C   1 
ATOM   64   O  O   . HIS A 1 10 ? 13.110  4.489   10.459 1.00 24.26  ? 9   HIS A O   1 
ATOM   65   C  CB  . HIS A 1 10 ? 15.077  3.339   8.185  1.00 25.23  ? 9   HIS A CB  1 
ATOM   66   C  CG  . HIS A 1 10 ? 14.998  2.427   7.007  1.00 25.91  ? 9   HIS A CG  1 
ATOM   67   N  ND1 . HIS A 1 10 ? 16.133  1.775   6.589  1.00 34.00  ? 9   HIS A ND1 1 
ATOM   68   C  CD2 . HIS A 1 10 ? 14.012  2.005   6.211  1.00 24.46  ? 9   HIS A CD2 1 
ATOM   69   C  CE1 . HIS A 1 10 ? 15.843  1.009   5.552  1.00 28.90  ? 9   HIS A CE1 1 
ATOM   70   N  NE2 . HIS A 1 10 ? 14.552  1.075   5.340  1.00 27.05  ? 9   HIS A NE2 1 
ATOM   71   N  N   . ALA A 1 11 ? 14.479  6.096   9.756  1.00 24.10  ? 10  ALA A N   1 
ATOM   72   C  CA  . ALA A 1 11 ? 14.368  6.855   10.995 1.00 24.92  ? 10  ALA A CA  1 
ATOM   73   C  C   . ALA A 1 11 ? 12.944  7.375   11.204 1.00 24.13  ? 10  ALA A C   1 
ATOM   74   O  O   . ALA A 1 11 ? 12.431  7.353   12.342 1.00 23.99  ? 10  ALA A O   1 
ATOM   75   C  CB  . ALA A 1 11 ? 15.351  8.004   10.983 1.00 27.76  ? 10  ALA A CB  1 
ATOM   76   N  N   . ALA A 1 12 ? 12.306  7.854   10.123 1.00 22.68  ? 11  ALA A N   1 
ATOM   77   C  CA  . ALA A 1 12 ? 10.945  8.367   10.215 1.00 21.92  ? 11  ALA A CA  1 
ATOM   78   C  C   . ALA A 1 12 ? 9.966   7.262   10.634 1.00 21.15  ? 11  ALA A C   1 
ATOM   79   O  O   . ALA A 1 12 ? 9.060   7.458   11.452 1.00 21.10  ? 11  ALA A O   1 
ATOM   80   C  CB  . ALA A 1 12 ? 10.495  8.960   8.927  1.00 26.53  ? 11  ALA A CB  1 
ATOM   81   N  N   . ILE A 1 13 ? 10.155  6.087   10.011 1.00 20.25  ? 12  ILE A N   1 
ATOM   82   C  CA  . ILE A 1 13 ? 9.338   4.922   10.378 1.00 19.80  ? 12  ILE A CA  1 
ATOM   83   C  C   . ILE A 1 13 ? 9.576   4.588   11.850 1.00 20.00  ? 12  ILE A C   1 
ATOM   84   O  O   . ILE A 1 13 ? 8.624   4.342   12.591 1.00 20.26  ? 12  ILE A O   1 
ATOM   85   C  CB  . ILE A 1 13 ? 9.600   3.722   9.452  1.00 21.83  ? 12  ILE A CB  1 
ATOM   86   C  CG1 . ILE A 1 13 ? 9.168   4.006   8.004  1.00 22.90  ? 12  ILE A CG1 1 
ATOM   87   C  CG2 . ILE A 1 13 ? 8.886   2.477   9.974  1.00 20.43  ? 12  ILE A CG2 1 
ATOM   88   C  CD1 . ILE A 1 13 ? 9.797   3.051   6.998  1.00 23.39  ? 12  ILE A CD1 1 
ATOM   89   N  N   . LYS A 1 14 ? 10.848  4.475   12.264 1.00 21.34  ? 13  LYS A N   1 
ATOM   90   C  CA  . LYS A 1 14 ? 11.143  4.080   13.633 1.00 23.01  ? 13  LYS A CA  1 
ATOM   91   C  C   . LYS A 1 14 ? 10.467  5.049   14.598 1.00 22.72  ? 13  LYS A C   1 
ATOM   92   O  O   . LYS A 1 14 ? 9.944   4.657   15.646 1.00 22.48  ? 13  LYS A O   1 
ATOM   93   C  CB  . LYS A 1 14 ? 12.652  4.033   13.881 1.00 26.29  ? 13  LYS A CB  1 
ATOM   94   C  CG  . LYS A 1 14 ? 13.049  3.794   15.358 1.00 30.43  ? 13  LYS A CG  1 
ATOM   95   C  CD  . LYS A 1 14 ? 14.546  3.934   15.638 1.00 38.14  ? 13  LYS A CD  1 
ATOM   96   C  CE  . LYS A 1 14 ? 14.944  3.773   17.077 1.00 45.35  ? 13  LYS A CE  1 
ATOM   97   N  NZ  . LYS A 1 14 ? 14.118  4.579   17.976 1.00 53.36  ? 13  LYS A NZ  1 
ATOM   98   N  N   . GLN A 1 15 ? 10.556  6.359   14.304 1.00 21.23  ? 14  GLN A N   1 
ATOM   99   C  CA  . GLN A 1 15 ? 9.962   7.366   15.172 1.00 24.82  ? 14  GLN A CA  1 
ATOM   100  C  C   . GLN A 1 15 ? 8.444   7.200   15.266 1.00 22.76  ? 14  GLN A C   1 
ATOM   101  O  O   . GLN A 1 15 ? 7.829   7.393   16.312 1.00 23.95  ? 14  GLN A O   1 
ATOM   102  C  CB  . GLN A 1 15 ? 10.374  8.764   14.732 1.00 30.26  ? 14  GLN A CB  1 
ATOM   103  C  CG  . GLN A 1 15 ? 11.827  9.056   15.092 1.00 35.56  ? 14  GLN A CG  1 
ATOM   104  C  CD  . GLN A 1 15 ? 12.164  8.826   16.557 1.00 45.73  ? 14  GLN A CD  1 
ATOM   105  O  OE1 . GLN A 1 15 ? 11.526  9.379   17.463 1.00 53.76  ? 14  GLN A OE1 1 
ATOM   106  N  NE2 . GLN A 1 15 ? 13.151  7.976   16.813 1.00 47.44  ? 14  GLN A NE2 1 
ATOM   107  N  N   . GLU A 1 16 ? 7.797   6.876   14.146 1.00 20.34  ? 15  GLU A N   1 
ATOM   108  C  CA  . GLU A 1 16 ? 6.357   6.738   14.198 1.00 21.51  ? 15  GLU A CA  1 
ATOM   109  C  C   . GLU A 1 16 ? 5.987   5.494   14.996 1.00 19.52  ? 15  GLU A C   1 
ATOM   110  O  O   . GLU A 1 16 ? 4.989   5.489   15.706 1.00 20.15  ? 15  GLU A O   1 
ATOM   111  C  CB  . GLU A 1 16 ? 5.692   6.610   12.834 1.00 21.96  ? 15  GLU A CB  1 
ATOM   112  C  CG  . GLU A 1 16 ? 5.749   7.874   11.966 1.00 22.74  ? 15  GLU A CG  1 
ATOM   113  C  CD  . GLU A 1 16 ? 4.525   8.119   11.076 1.00 25.71  ? 15  GLU A CD  1 
ATOM   114  O  OE1 . GLU A 1 16 ? 4.781   8.507   9.897  1.00 28.25  ? 15  GLU A OE1 1 
ATOM   115  O  OE2 . GLU A 1 16 ? 3.405   7.888   11.564 1.00 27.06  ? 15  GLU A OE2 1 
ATOM   116  N  N   . LEU A 1 17 ? 6.824   4.461   14.859 1.00 18.09  ? 16  LEU A N   1 
ATOM   117  C  CA  . LEU A 1 17 ? 6.594   3.208   15.593 1.00 19.36  ? 16  LEU A CA  1 
ATOM   118  C  C   . LEU A 1 17 ? 6.790   3.407   17.089 1.00 21.81  ? 16  LEU A C   1 
ATOM   119  O  O   . LEU A 1 17 ? 6.007   2.930   17.894 1.00 20.04  ? 16  LEU A O   1 
ATOM   120  C  CB  . LEU A 1 17 ? 7.449   2.077   15.041 1.00 20.68  ? 16  LEU A CB  1 
ATOM   121  C  CG  . LEU A 1 17 ? 7.084   1.614   13.628 1.00 21.66  ? 16  LEU A CG  1 
ATOM   122  C  CD1 . LEU A 1 17 ? 8.062   0.540   13.203 1.00 21.39  ? 16  LEU A CD1 1 
ATOM   123  C  CD2 . LEU A 1 17 ? 5.711   1.098   13.601 1.00 21.88  ? 16  LEU A CD2 1 
ATOM   124  N  N   . ALA A 1 18 ? 7.835   4.121   17.455 1.00 20.33  ? 17  ALA A N   1 
ATOM   125  C  CA  . ALA A 1 18 ? 8.063   4.446   18.856 1.00 22.13  ? 17  ALA A CA  1 
ATOM   126  C  C   . ALA A 1 18 ? 6.915   5.279   19.447 1.00 20.31  ? 17  ALA A C   1 
ATOM   127  O  O   . ALA A 1 18 ? 6.476   5.032   20.587 1.00 21.77  ? 17  ALA A O   1 
ATOM   128  C  CB  . ALA A 1 18 ? 9.378   5.174   18.966 1.00 26.16  ? 17  ALA A CB  1 
ATOM   129  N  N   . ALA A 1 19 ? 6.329   6.213   18.660 1.00 18.94  ? 18  ALA A N   1 
ATOM   130  C  CA  . ALA A 1 19 ? 5.191   6.993   19.107 1.00 20.66  ? 18  ALA A CA  1 
ATOM   131  C  C   . ALA A 1 19 ? 3.975   6.081   19.310 1.00 20.80  ? 18  ALA A C   1 
ATOM   132  O  O   . ALA A 1 19 ? 3.227   6.233   20.272 1.00 22.27  ? 18  ALA A O   1 
ATOM   133  C  CB  . ALA A 1 19 ? 4.856   8.077   18.131 1.00 22.37  ? 18  ALA A CB  1 
ATOM   134  N  N   . ILE A 1 20 ? 3.751   5.149   18.370 1.00 20.40  ? 19  ILE A N   1 
ATOM   135  C  CA  . ILE A 1 20 ? 2.636   4.206   18.493 1.00 21.52  ? 19  ILE A CA  1 
ATOM   136  C  C   . ILE A 1 20 ? 2.818   3.368   19.764 1.00 20.95  ? 19  ILE A C   1 
ATOM   137  O  O   . ILE A 1 20 ? 1.894   3.179   20.557 1.00 20.00  ? 19  ILE A O   1 
ATOM   138  C  CB  . ILE A 1 20 ? 2.533   3.338   17.223 1.00 20.87  ? 19  ILE A CB  1 
ATOM   139  C  CG1 . ILE A 1 20 ? 2.010   4.137   16.036 1.00 22.43  ? 19  ILE A CG1 1 
ATOM   140  C  CG2 . ILE A 1 20 ? 1.665   2.096   17.444 1.00 20.40  ? 19  ILE A CG2 1 
ATOM   141  C  CD1 . ILE A 1 20 ? 2.411   3.610   14.671 1.00 23.68  ? 19  ILE A CD1 1 
ATOM   142  N  N   . LYS A 1 21 ? 4.024   2.872   19.970 1.00 19.80  ? 20  LYS A N   1 
ATOM   143  C  CA  . LYS A 1 21 ? 4.279   2.046   21.142 1.00 19.62  ? 20  LYS A CA  1 
ATOM   144  C  C   . LYS A 1 21 ? 4.038   2.810   22.452 1.00 20.39  ? 20  LYS A C   1 
ATOM   145  O  O   . LYS A 1 21 ? 3.492   2.271   23.411 1.00 20.98  ? 20  LYS A O   1 
ATOM   146  C  CB  . LYS A 1 21 ? 5.732   1.605   21.031 1.00 23.16  ? 20  LYS A CB  1 
ATOM   147  C  CG  . LYS A 1 21 ? 6.349   0.855   22.163 1.00 23.51  ? 20  LYS A CG  1 
ATOM   148  C  CD  . LYS A 1 21 ? 7.861   0.734   22.030 1.00 23.61  ? 20  LYS A CD  1 
ATOM   149  C  CE  . LYS A 1 21 ? 8.591   1.984   22.314 1.00 27.07  ? 20  LYS A CE  1 
ATOM   150  N  NZ  . LYS A 1 21 ? 10.010  1.736   22.017 1.00 30.25  ? 20  LYS A NZ  1 
ATOM   151  N  N   . GLN A 1 22 ? 4.482   4.070   22.497 1.00 20.39  ? 21  GLN A N   1 
ATOM   152  C  CA  . GLN A 1 22 ? 4.290   4.918   23.658 1.00 22.80  ? 21  GLN A CA  1 
ATOM   153  C  C   . GLN A 1 22 ? 2.796   5.193   23.905 1.00 20.69  ? 21  GLN A C   1 
ATOM   154  O  O   . GLN A 1 22 ? 2.300   5.163   25.041 1.00 23.10  ? 21  GLN A O   1 
ATOM   155  C  CB  . GLN A 1 22 ? 5.087   6.204   23.454 1.00 24.20  ? 21  GLN A CB  1 
ATOM   156  C  CG  . GLN A 1 22 ? 6.583   5.979   23.579 1.00 26.72  ? 21  GLN A CG  1 
ATOM   157  C  CD  . GLN A 1 22 ? 7.454   7.014   22.895 1.00 37.25  ? 21  GLN A CD  1 
ATOM   158  O  OE1 . GLN A 1 22 ? 7.008   8.076   22.437 1.00 45.33  ? 21  GLN A OE1 1 
ATOM   159  N  NE2 . GLN A 1 22 ? 8.739   6.699   22.835 1.00 38.89  ? 21  GLN A NE2 1 
ATOM   160  N  N   . GLU A 1 23 ? 2.022   5.503   22.776 1.00 20.09  ? 22  GLU A N   1 
ATOM   161  C  CA  . GLU A 1 23 ? 0.574   5.701   23.009 1.00 22.42  ? 22  GLU A CA  1 
ATOM   162  C  C   . GLU A 1 23 ? -0.059  4.370   23.448 1.00 19.12  ? 22  GLU A C   1 
ATOM   163  O  O   . GLU A 1 23 ? -0.915  4.389   24.313 1.00 20.86  ? 22  GLU A O   1 
ATOM   164  C  CB  . GLU A 1 23 ? -0.119  6.239   21.761 1.00 24.96  ? 22  GLU A CB  1 
ATOM   165  C  CG  . GLU A 1 23 ? 0.329   7.655   21.414 1.00 35.81  ? 22  GLU A CG  1 
ATOM   166  C  CD  . GLU A 1 23 ? -0.203  8.329   20.164 1.00 45.69  ? 22  GLU A CD  1 
ATOM   167  O  OE1 . GLU A 1 23 ? -0.847  7.637   19.351 1.00 46.04  ? 22  GLU A OE1 1 
ATOM   168  O  OE2 . GLU A 1 23 ? 0.012   9.542   20.004 1.00 53.31  ? 22  GLU A OE2 1 
ATOM   169  N  N   . LEU A 1 24 ? 0.366   3.246   22.996 1.00 18.07  ? 23  LEU A N   1 
ATOM   170  C  CA  . LEU A 1 24 ? -0.232  2.008   23.494 1.00 20.03  ? 23  LEU A CA  1 
ATOM   171  C  C   . LEU A 1 24 ? 0.059   1.786   24.956 1.00 20.06  ? 23  LEU A C   1 
ATOM   172  O  O   . LEU A 1 24 ? -0.811  1.299   25.677 1.00 20.66  ? 23  LEU A O   1 
ATOM   173  C  CB  . LEU A 1 24 ? 0.231   0.868   22.616 1.00 20.08  ? 23  LEU A CB  1 
ATOM   174  C  CG  . LEU A 1 24 ? -0.394  0.862   21.215 1.00 20.93  ? 23  LEU A CG  1 
ATOM   175  C  CD1 . LEU A 1 24 ? 0.276   -0.187  20.380 1.00 23.54  ? 23  LEU A CD1 1 
ATOM   176  C  CD2 . LEU A 1 24 ? -1.881  0.703   21.267 1.00 23.92  ? 23  LEU A CD2 1 
ATOM   177  N  N   . ALA A 1 25 ? 1.277   2.096   25.408 1.00 18.80  ? 24  ALA A N   1 
ATOM   178  C  CA  . ALA A 1 25 ? 1.553   1.897   26.819 1.00 19.15  ? 24  ALA A CA  1 
ATOM   179  C  C   . ALA A 1 25 ? 0.746   2.870   27.673 1.00 19.70  ? 24  ALA A C   1 
ATOM   180  O  O   . ALA A 1 25 ? 0.339   2.486   28.761 1.00 21.28  ? 24  ALA A O   1 
ATOM   181  C  CB  . ALA A 1 25 ? 3.025   2.052   27.057 1.00 20.94  ? 24  ALA A CB  1 
ATOM   182  N  N   . ALA A 1 26 ? 0.431   4.087   27.161 1.00 20.23  ? 25  ALA A N   1 
ATOM   183  C  CA  . ALA A 1 26 ? -0.474  5.004   27.854 1.00 21.16  ? 25  ALA A CA  1 
ATOM   184  C  C   . ALA A 1 26 ? -1.892  4.426   27.893 1.00 23.00  ? 25  ALA A C   1 
ATOM   185  O  O   . ALA A 1 26 ? -2.564  4.525   28.914 1.00 23.38  ? 25  ALA A O   1 
ATOM   186  C  CB  . ALA A 1 26 ? -0.458  6.366   27.198 1.00 24.59  ? 25  ALA A CB  1 
ATOM   187  N  N   . ILE A 1 27 ? -2.348  3.825   26.775 1.00 20.54  ? 26  ILE A N   1 
ATOM   188  C  CA  . ILE A 1 27 ? -3.683  3.235   26.705 1.00 22.97  ? 26  ILE A CA  1 
ATOM   189  C  C   . ILE A 1 27 ? -3.787  2.076   27.705 1.00 21.85  ? 26  ILE A C   1 
ATOM   190  O  O   . ILE A 1 27 ? -4.790  1.969   28.418 1.00 23.20  ? 26  ILE A O   1 
ATOM   191  C  CB  . ILE A 1 27 ? -4.042  2.843   25.253 1.00 24.13  ? 26  ILE A CB  1 
ATOM   192  C  CG1 . ILE A 1 27 ? -4.309  4.096   24.425 1.00 23.08  ? 26  ILE A CG1 1 
ATOM   193  C  CG2 . ILE A 1 27 ? -5.188  1.821   25.183 1.00 23.56  ? 26  ILE A CG2 1 
ATOM   194  C  CD1 . ILE A 1 27 ? -4.185  3.842   22.932 1.00 24.51  ? 26  ILE A CD1 1 
ATOM   195  N  N   . LYS A 1 28 ? -2.749  1.235   27.799 1.00 22.40  ? 27  LYS A N   1 
ATOM   196  C  CA  . LYS A 1 28 ? -2.739  0.124   28.743 1.00 22.90  ? 27  LYS A CA  1 
ATOM   197  C  C   . LYS A 1 28 ? -2.939  0.650   30.170 1.00 24.00  ? 27  LYS A C   1 
ATOM   198  O  O   . LYS A 1 28 ? -3.735  0.116   30.940 1.00 23.45  ? 27  LYS A O   1 
ATOM   199  C  CB  . LYS A 1 28 ? -1.390  -0.575  28.618 1.00 25.29  ? 27  LYS A CB  1 
ATOM   200  C  CG  . LYS A 1 28 ? -1.210  -1.829  29.482 1.00 28.09  ? 27  LYS A CG  1 
ATOM   201  C  CD  . LYS A 1 28 ? 0.231   -2.333  29.394 1.00 31.34  ? 27  LYS A CD  1 
ATOM   202  C  CE  . LYS A 1 28 ? 1.282   -1.399  29.994 1.00 32.62  ? 27  LYS A CE  1 
ATOM   203  N  NZ  . LYS A 1 28 ? 2.645   -1.713  29.543 1.00 32.56  ? 27  LYS A NZ  1 
ATOM   204  N  N   . GLN A 1 29 ? -2.217  1.722   30.534 1.00 24.29  ? 28  GLN A N   1 
ATOM   205  C  CA  . GLN A 1 29 ? -2.384  2.297   31.863 1.00 25.84  ? 28  GLN A CA  1 
ATOM   206  C  C   . GLN A 1 29 ? -3.780  2.838   32.142 1.00 25.77  ? 28  GLN A C   1 
ATOM   207  O  O   . GLN A 1 29 ? -4.297  2.751   33.258 1.00 28.09  ? 28  GLN A O   1 
ATOM   208  C  CB  . GLN A 1 29 ? -1.433  3.472   31.954 1.00 28.89  ? 28  GLN A CB  1 
ATOM   209  C  CG  . GLN A 1 29 ? 0.019   3.076   32.049 1.00 31.22  ? 28  GLN A CG  1 
ATOM   210  C  CD  . GLN A 1 29 ? 0.854   4.328   32.150 1.00 34.05  ? 28  GLN A CD  1 
ATOM   211  O  OE1 . GLN A 1 29 ? 0.891   4.986   33.197 1.00 35.66  ? 28  GLN A OE1 1 
ATOM   212  N  NE2 . GLN A 1 29 ? 1.409   4.742   31.026 1.00 37.31  ? 28  GLN A NE2 1 
ATOM   213  N  N   . GLU A 1 30 ? -4.393  3.472   31.142 1.00 24.99  ? 29  GLU A N   1 
ATOM   214  C  CA  . GLU A 1 30 ? -5.733  3.986   31.307 1.00 26.88  ? 29  GLU A CA  1 
ATOM   215  C  C   . GLU A 1 30 ? -6.700  2.825   31.506 1.00 26.18  ? 29  GLU A C   1 
ATOM   216  O  O   . GLU A 1 30 ? -7.593  2.910   32.330 1.00 28.82  ? 29  GLU A O   1 
ATOM   217  C  CB  . GLU A 1 30 ? -6.236  4.810   30.130 1.00 28.97  ? 29  GLU A CB  1 
ATOM   218  C  CG  . GLU A 1 30 ? -5.591  6.186   30.027 1.00 37.01  ? 29  GLU A CG  1 
ATOM   219  C  CD  . GLU A 1 30 ? -6.501  7.190   29.340 1.00 44.16  ? 29  GLU A CD  1 
ATOM   220  O  OE1 . GLU A 1 30 ? -5.972  7.887   28.442 1.00 56.36  ? 29  GLU A OE1 1 
ATOM   221  O  OE2 . GLU A 1 30 ? -7.711  7.276   29.699 1.00 54.08  ? 29  GLU A OE2 1 
ATOM   222  N  N   . LEU A 1 31 ? -6.529  1.745   30.765 1.00 24.76  ? 30  LEU A N   1 
ATOM   223  C  CA  . LEU A 1 31 ? -7.398  0.559   30.950 1.00 27.22  ? 30  LEU A CA  1 
ATOM   224  C  C   . LEU A 1 31 ? -7.176  -0.064  32.336 1.00 29.82  ? 30  LEU A C   1 
ATOM   225  O  O   . LEU A 1 31 ? -8.165  -0.491  32.942 1.00 29.57  ? 30  LEU A O   1 
ATOM   226  C  CB  . LEU A 1 31 ? -7.132  -0.434  29.827 1.00 24.90  ? 30  LEU A CB  1 
ATOM   227  C  CG  . LEU A 1 31 ? -7.691  -0.034  28.462 1.00 28.21  ? 30  LEU A CG  1 
ATOM   228  C  CD1 . LEU A 1 31 ? -7.251  -1.027  27.412 1.00 29.42  ? 30  LEU A CD1 1 
ATOM   229  C  CD2 . LEU A 1 31 ? -9.196  -0.005  28.588 1.00 32.39  ? 30  LEU A CD2 1 
ATOM   230  N  N   . ALA A 1 32 ? -5.929  -0.119  32.803 1.00 26.81  ? 31  ALA A N   1 
ATOM   231  C  CA  . ALA A 1 32 ? -5.651  -0.728  34.092 1.00 32.23  ? 31  ALA A CA  1 
ATOM   232  C  C   . ALA A 1 32 ? -6.395  0.053   35.173 1.00 30.74  ? 31  ALA A C   1 
ATOM   233  O  O   . ALA A 1 32 ? -6.901  -0.558  36.109 1.00 33.15  ? 31  ALA A O   1 
ATOM   234  C  CB  . ALA A 1 32 ? -4.158  -0.843  34.343 1.00 31.08  ? 31  ALA A CB  1 
ATOM   235  N  N   . ALA A 1 33 ? -6.534  1.378   35.012 1.00 33.87  ? 32  ALA A N   1 
ATOM   236  C  CA  . ALA A 1 33 ? -7.265  2.219   35.959 1.00 35.72  ? 32  ALA A CA  1 
ATOM   237  C  C   . ALA A 1 33 ? -8.770  1.957   35.886 1.00 40.75  ? 32  ALA A C   1 
ATOM   238  O  O   . ALA A 1 33 ? -9.457  1.857   36.907 1.00 39.46  ? 32  ALA A O   1 
ATOM   239  C  CB  . ALA A 1 33 ? -6.951  3.677   35.713 1.00 39.20  ? 32  ALA A CB  1 
ATOM   240  N  N   . ILE A 1 34 ? -9.302  1.867   34.666 1.00 36.15  ? 33  ILE A N   1 
ATOM   241  C  CA  . ILE A 1 34 ? -10.702 1.538   34.470 1.00 38.30  ? 33  ILE A CA  1 
ATOM   242  C  C   . ILE A 1 34 ? -10.995 0.207   35.164 1.00 36.63  ? 33  ILE A C   1 
ATOM   243  O  O   . ILE A 1 34 ? -12.027 0.071   35.821 1.00 43.35  ? 33  ILE A O   1 
ATOM   244  C  CB  . ILE A 1 34 ? -11.066 1.571   32.967 1.00 36.44  ? 33  ILE A CB  1 
ATOM   245  C  CG1 . ILE A 1 34 ? -11.004 2.991   32.414 1.00 39.71  ? 33  ILE A CG1 1 
ATOM   246  C  CG2 . ILE A 1 34 ? -12.430 0.934   32.706 1.00 40.42  ? 33  ILE A CG2 1 
ATOM   247  C  CD1 . ILE A 1 34 ? -11.075 3.094   30.901 1.00 41.84  ? 33  ILE A CD1 1 
ATOM   248  N  N   . LYS A 1 35 ? -10.078 -0.760  35.049 1.00 38.99  ? 34  LYS A N   1 
ATOM   249  C  CA  . LYS A 1 35 ? -10.206 -2.081  35.637 1.00 37.16  ? 34  LYS A CA  1 
ATOM   250  C  C   . LYS A 1 35 ? -10.296 -1.989  37.159 1.00 44.97  ? 34  LYS A C   1 
ATOM   251  O  O   . LYS A 1 35 ? -11.203 -2.554  37.758 1.00 47.61  ? 34  LYS A O   1 
ATOM   252  C  CB  . LYS A 1 35 ? -8.976  -2.922  35.285 1.00 37.12  ? 34  LYS A CB  1 
ATOM   253  C  CG  . LYS A 1 35 ? -8.806  -4.279  35.965 1.00 37.70  ? 34  LYS A CG  1 
ATOM   254  C  CD  . LYS A 1 35 ? -7.494  -4.989  35.657 1.00 36.72  ? 34  LYS A CD  1 
ATOM   255  C  CE  . LYS A 1 35 ? -6.268  -4.326  36.269 1.00 36.67  ? 34  LYS A CE  1 
ATOM   256  N  NZ  . LYS A 1 35 ? -5.070  -5.124  36.040 1.00 39.03  ? 34  LYS A NZ  1 
ATOM   257  N  N   . TRP A 1 36 ? -9.338  -1.270  37.762 1.00 45.74  ? 35  TRP A N   1 
ATOM   258  C  CA  . TRP A 1 36 ? -9.261  -1.122  39.210 1.00 47.98  ? 35  TRP A CA  1 
ATOM   259  C  C   . TRP A 1 36 ? -10.398 -0.265  39.772 1.00 52.01  ? 35  TRP A C   1 
ATOM   260  O  O   . TRP A 1 36 ? -10.576 -0.242  40.987 1.00 62.29  ? 35  TRP A O   1 
ATOM   261  C  CB  . TRP A 1 36 ? -7.893  -0.546  39.604 1.00 46.86  ? 35  TRP A CB  1 
ATOM   262  C  CG  . TRP A 1 36 ? -6.725  -1.482  39.397 1.00 50.90  ? 35  TRP A CG  1 
ATOM   263  C  CD1 . TRP A 1 36 ? -5.563  -1.205  38.733 1.00 48.12  ? 35  TRP A CD1 1 
ATOM   264  C  CD2 . TRP A 1 36 ? -6.585  -2.836  39.891 1.00 54.13  ? 35  TRP A CD2 1 
ATOM   265  N  NE1 . TRP A 1 36 ? -4.721  -2.288  38.757 1.00 48.63  ? 35  TRP A NE1 1 
ATOM   266  C  CE2 . TRP A 1 36 ? -5.316  -3.299  39.468 1.00 56.32  ? 35  TRP A CE2 1 
ATOM   267  C  CE3 . TRP A 1 36 ? -7.401  -3.699  40.637 1.00 62.22  ? 35  TRP A CE3 1 
ATOM   268  C  CZ2 . TRP A 1 36 ? -4.854  -4.581  39.768 1.00 61.75  ? 35  TRP A CZ2 1 
ATOM   269  C  CZ3 . TRP A 1 36 ? -6.940  -4.965  40.933 1.00 67.01  ? 35  TRP A CZ3 1 
ATOM   270  C  CH2 . TRP A 1 36 ? -5.684  -5.399  40.504 1.00 65.58  ? 35  TRP A CH2 1 
ATOM   271  N  N   . GLU A 1 37 ? -11.141 0.458   38.923 1.00 56.26  ? 36  GLU A N   1 
ATOM   272  C  CA  . GLU A 1 37 ? -12.319 1.197   39.363 1.00 62.89  ? 36  GLU A CA  1 
ATOM   273  C  C   . GLU A 1 37 ? -13.527 0.272   39.507 1.00 70.60  ? 36  GLU A C   1 
ATOM   274  O  O   . GLU A 1 37 ? -14.427 0.575   40.285 1.00 78.96  ? 36  GLU A O   1 
ATOM   275  C  CB  . GLU A 1 37 ? -12.793 2.271   38.384 1.00 65.95  ? 36  GLU A CB  1 
ATOM   276  C  CG  . GLU A 1 37 ? -12.013 3.583   38.420 1.00 69.80  ? 36  GLU A CG  1 
ATOM   277  C  CD  . GLU A 1 37 ? -12.618 4.658   37.527 1.00 78.45  ? 36  GLU A CD  1 
ATOM   278  O  OE1 . GLU A 1 37 ? -13.779 4.491   37.087 1.00 76.81  ? 36  GLU A OE1 1 
ATOM   279  O  OE2 . GLU A 1 37 ? -11.924 5.661   37.249 1.00 84.23  ? 36  GLU A OE2 1 
ATOM   280  N  N   . GLY A 1 38 ? -13.570 -0.818  38.721 1.00 71.31  ? 37  GLY A N   1 
ATOM   281  C  CA  . GLY A 1 38 ? -14.707 -1.732  38.709 1.00 70.81  ? 37  GLY A CA  1 
ATOM   282  C  C   . GLY A 1 38 ? -14.385 -3.057  39.383 1.00 74.72  ? 37  GLY A C   1 
ATOM   283  O  O   . GLY A 1 38 ? -13.317 -3.126  40.036 1.00 71.77  ? 37  GLY A O   1 
HETATM 284  C  C   . ACE B 1 1  ? 19.277  -8.956  -2.421 1.00 62.96  ? 0   ACE B C   1 
HETATM 285  O  O   . ACE B 1 1  ? 18.162  -9.141  -2.789 1.00 56.89  ? 0   ACE B O   1 
HETATM 286  C  CH3 . ACE B 1 1  ? 20.197  -10.120 -2.173 1.00 64.38  ? 0   ACE B CH3 1 
ATOM   287  N  N   . GLY B 1 2  ? 19.803  -7.763  -2.201 1.00 58.09  ? 1   GLY B N   1 
ATOM   288  C  CA  . GLY B 1 2  ? 19.525  -6.580  -3.039 1.00 57.91  ? 1   GLY B CA  1 
ATOM   289  C  C   . GLY B 1 2  ? 18.067  -6.162  -2.995 1.00 53.49  ? 1   GLY B C   1 
ATOM   290  O  O   . GLY B 1 2  ? 17.449  -6.329  -1.933 1.00 58.17  ? 1   GLY B O   1 
ATOM   291  N  N   . LEU B 1 3  ? 17.525  -5.643  -4.099 1.00 49.99  ? 2   LEU B N   1 
ATOM   292  C  CA  . LEU B 1 3  ? 16.113  -5.310  -4.128 1.00 43.55  ? 2   LEU B CA  1 
ATOM   293  C  C   . LEU B 1 3  ? 15.292  -6.425  -3.500 1.00 40.41  ? 2   LEU B C   1 
ATOM   294  O  O   . LEU B 1 3  ? 14.436  -6.142  -2.681 1.00 35.48  ? 2   LEU B O   1 
ATOM   295  C  CB  . LEU B 1 3  ? 15.574  -5.032  -5.529 1.00 47.27  ? 2   LEU B CB  1 
ATOM   296  C  CG  . LEU B 1 3  ? 14.075  -4.741  -5.664 1.00 48.64  ? 2   LEU B CG  1 
ATOM   297  C  CD1 . LEU B 1 3  ? 13.773  -3.452  -4.888 1.00 45.97  ? 2   LEU B CD1 1 
ATOM   298  C  CD2 . LEU B 1 3  ? 13.582  -4.651  -7.102 1.00 49.69  ? 2   LEU B CD2 1 
ATOM   299  N  N   . ALA B 1 4  ? 15.484  -7.680  -3.934 1.00 37.27  ? 3   ALA B N   1 
ATOM   300  C  CA  . ALA B 1 4  ? 14.569  -8.745  -3.536 1.00 36.79  ? 3   ALA B CA  1 
ATOM   301  C  C   . ALA B 1 4  ? 14.520  -8.915  -2.016 1.00 33.89  ? 3   ALA B C   1 
ATOM   302  O  O   . ALA B 1 4  ? 13.454  -9.160  -1.452 1.00 39.21  ? 3   ALA B O   1 
ATOM   303  C  CB  . ALA B 1 4  ? 14.963  -10.042 -4.239 1.00 39.36  ? 3   ALA B CB  1 
ATOM   304  N  N   . ALA B 1 5  ? 15.659  -8.775  -1.339 1.00 34.34  ? 4   ALA B N   1 
ATOM   305  C  CA  . ALA B 1 5  ? 15.717  -8.900  0.107  1.00 37.09  ? 4   ALA B CA  1 
ATOM   306  C  C   . ALA B 1 5  ? 15.052  -7.701  0.788  1.00 33.31  ? 4   ALA B C   1 
ATOM   307  O  O   . ALA B 1 5  ? 14.309  -7.883  1.749  1.00 32.65  ? 4   ALA B O   1 
ATOM   308  C  CB  . ALA B 1 5  ? 17.141  -9.078  0.550  1.00 44.32  ? 4   ALA B CB  1 
ATOM   309  N  N   . ILE B 1 6  ? 15.264  -6.501  0.234  1.00 34.04  ? 5   ILE B N   1 
ATOM   310  C  CA  . ILE B 1 6  ? 14.606  -5.282  0.700  1.00 31.83  ? 5   ILE B CA  1 
ATOM   311  C  C   . ILE B 1 6  ? 13.100  -5.420  0.536  1.00 30.26  ? 5   ILE B C   1 
ATOM   312  O  O   . ILE B 1 6  ? 12.351  -5.095  1.469  1.00 28.14  ? 5   ILE B O   1 
ATOM   313  C  CB  . ILE B 1 6  ? 15.111  -4.027  -0.044 1.00 37.49  ? 5   ILE B CB  1 
ATOM   314  C  CG1 . ILE B 1 6  ? 16.557  -3.703  0.350  1.00 39.91  ? 5   ILE B CG1 1 
ATOM   315  C  CG2 . ILE B 1 6  ? 14.198  -2.826  0.220  1.00 36.02  ? 5   ILE B CG2 1 
ATOM   316  C  CD1 . ILE B 1 6  ? 17.292  -2.815  -0.644 1.00 42.86  ? 5   ILE B CD1 1 
ATOM   317  N  N   . GLU B 1 7  ? 12.663  -5.814  -0.652 1.00 28.93  ? 6   GLU B N   1 
ATOM   318  C  CA  . GLU B 1 7  ? 11.221  -5.998  -0.925 1.00 33.85  ? 6   GLU B CA  1 
ATOM   319  C  C   . GLU B 1 7  ? 10.596  -7.003  0.061  1.00 31.74  ? 6   GLU B C   1 
ATOM   320  O  O   . GLU B 1 7  ? 9.459   -6.784  0.486  1.00 28.96  ? 6   GLU B O   1 
ATOM   321  C  CB  . GLU B 1 7  ? 11.053  -6.495  -2.357 1.00 39.67  ? 6   GLU B CB  1 
ATOM   322  C  CG  . GLU B 1 7  ? 10.869  -5.372  -3.371 1.00 45.09  ? 6   GLU B CG  1 
ATOM   323  C  CD  . GLU B 1 7  ? 10.890  -5.841  -4.816 1.00 56.99  ? 6   GLU B CD  1 
ATOM   324  O  OE1 . GLU B 1 7  ? 11.361  -6.969  -5.067 1.00 59.86  ? 6   GLU B OE1 1 
ATOM   325  O  OE2 . GLU B 1 7  ? 10.448  -5.071  -5.690 1.00 53.75  ? 6   GLU B OE2 1 
ATOM   326  N  N   . GLN B 1 8  ? 11.325  -8.059  0.396  1.00 26.99  ? 7   GLN B N   1 
ATOM   327  C  CA  . GLN B 1 8  ? 10.802  -9.053  1.367  1.00 27.11  ? 7   GLN B CA  1 
ATOM   328  C  C   . GLN B 1 8  ? 10.623  -8.385  2.743  1.00 27.32  ? 7   GLN B C   1 
ATOM   329  O  O   . GLN B 1 8  ? 9.576   -8.605  3.356  1.00 27.12  ? 7   GLN B O   1 
ATOM   330  C  CB  . GLN B 1 8  ? 11.706  -10.281 1.428  1.00 29.65  ? 7   GLN B CB  1 
ATOM   331  C  CG  . GLN B 1 8  ? 11.261  -11.347 2.425  1.00 29.88  ? 7   GLN B CG  1 
ATOM   332  C  CD  . GLN B 1 8  ? 11.906  -11.223 3.790  1.00 31.87  ? 7   GLN B CD  1 
ATOM   333  O  OE1 . GLN B 1 8  ? 13.065  -10.821 3.925  1.00 37.40  ? 7   GLN B OE1 1 
ATOM   334  N  NE2 . GLN B 1 8  ? 11.151  -11.563 4.823  1.00 33.50  ? 7   GLN B NE2 1 
ATOM   335  N  N   . LYS B 1 9  ? 11.626  -7.638  3.205  1.00 26.62  ? 8   LYS B N   1 
ATOM   336  C  CA  . LYS B 1 9  ? 11.516  -7.007  4.503  1.00 26.40  ? 8   LYS B CA  1 
ATOM   337  C  C   . LYS B 1 9  ? 10.381  -5.987  4.473  1.00 25.78  ? 8   LYS B C   1 
ATOM   338  O  O   . LYS B 1 9  ? 9.635   -5.918  5.459  1.00 24.10  ? 8   LYS B O   1 
ATOM   339  C  CB  . LYS B 1 9  ? 12.830  -6.424  5.014  1.00 27.87  ? 8   LYS B CB  1 
ATOM   340  C  CG  . LYS B 1 9  ? 13.850  -7.500  5.376  1.00 31.37  ? 8   LYS B CG  1 
ATOM   341  C  CD  . LYS B 1 9  ? 13.487  -8.315  6.615  1.00 31.06  ? 8   LYS B CD  1 
ATOM   342  C  CE  . LYS B 1 9  ? 14.549  -9.269  7.079  1.00 35.97  ? 8   LYS B CE  1 
ATOM   343  N  NZ  . LYS B 1 9  ? 14.845  -10.289 6.064  1.00 37.20  ? 8   LYS B NZ  1 
ATOM   344  N  N   . HIS B 1 10 ? 10.242  -5.208  3.390  1.00 24.82  ? 9   HIS B N   1 
ATOM   345  C  CA  . HIS B 1 10 ? 9.157   -4.217  3.343  1.00 23.65  ? 9   HIS B CA  1 
ATOM   346  C  C   . HIS B 1 10 ? 7.788   -4.900  3.377  1.00 24.58  ? 9   HIS B C   1 
ATOM   347  O  O   . HIS B 1 10 ? 6.876   -4.444  4.047  1.00 24.03  ? 9   HIS B O   1 
ATOM   348  C  CB  . HIS B 1 10 ? 9.243   -3.237  2.180  1.00 24.88  ? 9   HIS B CB  1 
ATOM   349  C  CG  . HIS B 1 10 ? 10.422  -2.349  2.302  1.00 25.35  ? 9   HIS B CG  1 
ATOM   350  N  ND1 . HIS B 1 10 ? 10.743  -1.504  1.271  1.00 27.63  ? 9   HIS B ND1 1 
ATOM   351  C  CD2 . HIS B 1 10 ? 11.298  -2.081  3.300  1.00 24.82  ? 9   HIS B CD2 1 
ATOM   352  C  CE1 . HIS B 1 10 ? 11.793  -0.775  1.622  1.00 28.06  ? 9   HIS B CE1 1 
ATOM   353  N  NE2 . HIS B 1 10 ? 12.148  -1.082  2.863  1.00 27.10  ? 9   HIS B NE2 1 
ATOM   354  N  N   . ALA B 1 11 ? 7.672   -6.060  2.727  1.00 23.21  ? 10  ALA B N   1 
ATOM   355  C  CA  . ALA B 1 11 ? 6.435   -6.839  2.731  1.00 27.02  ? 10  ALA B CA  1 
ATOM   356  C  C   . ALA B 1 11 ? 6.126   -7.398  4.113  1.00 22.05  ? 10  ALA B C   1 
ATOM   357  O  O   . ALA B 1 11 ? 4.969   -7.347  4.569  1.00 27.45  ? 10  ALA B O   1 
ATOM   358  C  CB  . ALA B 1 11 ? 6.547   -7.975  1.721  1.00 28.03  ? 10  ALA B CB  1 
ATOM   359  N  N   . ALA B 1 12 ? 7.159   -7.846  4.832  1.00 23.24  ? 11  ALA B N   1 
ATOM   360  C  CA  . ALA B 1 12 ? 6.991   -8.363  6.189  1.00 23.13  ? 11  ALA B CA  1 
ATOM   361  C  C   . ALA B 1 12 ? 6.554   -7.241  7.131  1.00 22.00  ? 11  ALA B C   1 
ATOM   362  O  O   . ALA B 1 12 ? 5.653   -7.437  7.968  1.00 22.08  ? 11  ALA B O   1 
ATOM   363  C  CB  . ALA B 1 12 ? 8.258   -9.036  6.683  1.00 24.78  ? 11  ALA B CB  1 
ATOM   364  N  N   . ILE B 1 13 ? 7.149   -6.044  6.929  1.00 21.58  ? 12  ILE B N   1 
ATOM   365  C  CA  . ILE B 1 13 ? 6.782   -4.879  7.748  1.00 21.13  ? 12  ILE B CA  1 
ATOM   366  C  C   . ILE B 1 13 ? 5.310   -4.555  7.499  1.00 20.04  ? 12  ILE B C   1 
ATOM   367  O  O   . ILE B 1 13 ? 4.541   -4.274  8.439  1.00 21.27  ? 12  ILE B O   1 
ATOM   368  C  CB  . ILE B 1 13 ? 7.725   -3.690  7.492  1.00 22.04  ? 12  ILE B CB  1 
ATOM   369  C  CG1 . ILE B 1 13 ? 9.149   -3.993  7.967  1.00 23.99  ? 12  ILE B CG1 1 
ATOM   370  C  CG2 . ILE B 1 13 ? 7.222   -2.408  8.181  1.00 22.17  ? 12  ILE B CG2 1 
ATOM   371  C  CD1 . ILE B 1 13 ? 10.183  -2.973  7.499  1.00 24.16  ? 12  ILE B CD1 1 
ATOM   372  N  N   . LYS B 1 14 ? 4.918   -4.468  6.215  1.00 20.39  ? 13  LYS B N   1 
ATOM   373  C  CA  . LYS B 1 14 ? 3.557   -4.100  5.874  1.00 22.36  ? 13  LYS B CA  1 
ATOM   374  C  C   . LYS B 1 14 ? 2.542   -5.077  6.470  1.00 21.05  ? 13  LYS B C   1 
ATOM   375  O  O   . LYS B 1 14 ? 1.528   -4.660  7.031  1.00 22.92  ? 13  LYS B O   1 
ATOM   376  C  CB  . LYS B 1 14 ? 3.443   -4.010  4.341  1.00 25.06  ? 13  LYS B CB  1 
ATOM   377  C  CG  . LYS B 1 14 ? 2.073   -3.623  3.762  1.00 29.49  ? 13  LYS B CG  1 
ATOM   378  C  CD  . LYS B 1 14 ? 1.438   -2.284  4.160  1.00 38.91  ? 13  LYS B CD  1 
ATOM   379  C  CE  . LYS B 1 14 ? 0.098   -2.043  3.511  1.00 38.89  ? 13  LYS B CE  1 
ATOM   380  N  NZ  . LYS B 1 14 ? -0.163  -0.632  3.175  1.00 46.08  ? 13  LYS B NZ  1 
ATOM   381  N  N   . GLN B 1 15 ? 2.845   -6.372  6.396  1.00 21.62  ? 14  GLN B N   1 
ATOM   382  C  CA  . GLN B 1 15 ? 2.002   -7.388  6.995  1.00 23.30  ? 14  GLN B CA  1 
ATOM   383  C  C   . GLN B 1 15 ? 1.847   -7.192  8.507  1.00 19.93  ? 14  GLN B C   1 
ATOM   384  O  O   . GLN B 1 15 ? 0.740   -7.342  9.021  1.00 22.81  ? 14  GLN B O   1 
ATOM   385  C  CB  . GLN B 1 15 ? 2.544   -8.772  6.667  1.00 28.18  ? 14  GLN B CB  1 
ATOM   386  C  CG  . GLN B 1 15 ? 1.634   -9.906  7.117  1.00 35.67  ? 14  GLN B CG  1 
ATOM   387  C  CD  . GLN B 1 15 ? 1.934   -11.198 6.385  1.00 46.44  ? 14  GLN B CD  1 
ATOM   388  O  OE1 . GLN B 1 15 ? 1.968   -11.243 5.148  1.00 53.95  ? 14  GLN B OE1 1 
ATOM   389  N  NE2 . GLN B 1 15 ? 2.181   -12.258 7.136  1.00 49.79  ? 14  GLN B NE2 1 
ATOM   390  N  N   . GLU B 1 16 ? 2.957   -6.917  9.217  1.00 19.89  ? 15  GLU B N   1 
ATOM   391  C  CA  . GLU B 1 16 ? 2.895   -6.733  10.660 1.00 21.07  ? 15  GLU B CA  1 
ATOM   392  C  C   . GLU B 1 16 ? 2.076   -5.491  10.995 1.00 18.86  ? 15  GLU B C   1 
ATOM   393  O  O   . GLU B 1 16 ? 1.275   -5.525  11.924 1.00 19.21  ? 15  GLU B O   1 
ATOM   394  C  CB  . GLU B 1 16 ? 4.259   -6.607  11.342 1.00 21.29  ? 15  GLU B CB  1 
ATOM   395  C  CG  . GLU B 1 16 ? 5.097   -7.888  11.316 1.00 23.99  ? 15  GLU B CG  1 
ATOM   396  C  CD  . GLU B 1 16 ? 5.971   -8.141  12.540 1.00 25.26  ? 15  GLU B CD  1 
ATOM   397  O  OE1 . GLU B 1 16 ? 5.486   -7.964  13.686 1.00 29.48  ? 15  GLU B OE1 1 
ATOM   398  O  OE2 . GLU B 1 16 ? 7.154   -8.534  12.320 1.00 27.98  ? 15  GLU B OE2 1 
ATOM   399  N  N   . LEU B 1 17 ? 2.266   -4.422  10.193 1.00 18.60  ? 16  LEU B N   1 
ATOM   400  C  CA  . LEU B 1 17 ? 1.481   -3.210  10.403 1.00 18.89  ? 16  LEU B CA  1 
ATOM   401  C  C   . LEU B 1 17 ? -0.023  -3.412  10.155 1.00 19.12  ? 16  LEU B C   1 
ATOM   402  O  O   . LEU B 1 17 ? -0.848  -2.915  10.905 1.00 18.94  ? 16  LEU B O   1 
ATOM   403  C  CB  . LEU B 1 17 ? 2.005   -2.074  9.545  1.00 20.79  ? 16  LEU B CB  1 
ATOM   404  C  CG  . LEU B 1 17 ? 3.406   -1.571  9.906  1.00 20.55  ? 16  LEU B CG  1 
ATOM   405  C  CD1 . LEU B 1 17 ? 3.861   -0.479  8.925  1.00 22.66  ? 16  LEU B CD1 1 
ATOM   406  C  CD2 . LEU B 1 17 ? 3.455   -1.009  11.278 1.00 22.74  ? 16  LEU B CD2 1 
ATOM   407  N  N   . ALA B 1 18 ? -0.366  -4.203  9.136  1.00 20.36  ? 17  ALA B N   1 
ATOM   408  C  CA  . ALA B 1 18 ? -1.756  -4.520  8.881  1.00 22.26  ? 17  ALA B CA  1 
ATOM   409  C  C   . ALA B 1 18 ? -2.359  -5.310  10.049 1.00 19.81  ? 17  ALA B C   1 
ATOM   410  O  O   . ALA B 1 18 ? -3.509  -5.092  10.464 1.00 22.05  ? 17  ALA B O   1 
ATOM   411  C  CB  . ALA B 1 18 ? -1.824  -5.305  7.597  1.00 23.43  ? 17  ALA B CB  1 
ATOM   412  N  N   . ALA B 1 19 ? -1.561  -6.225  10.623 1.00 19.05  ? 18  ALA B N   1 
ATOM   413  C  CA  . ALA B 1 19 ? -1.997  -7.000  11.764 1.00 22.04  ? 18  ALA B CA  1 
ATOM   414  C  C   . ALA B 1 19 ? -2.219  -6.090  12.985 1.00 18.72  ? 18  ALA B C   1 
ATOM   415  O  O   . ALA B 1 19 ? -3.160  -6.280  13.747 1.00 20.00  ? 18  ALA B O   1 
ATOM   416  C  CB  . ALA B 1 19 ? -1.029  -8.084  12.108 1.00 22.36  ? 18  ALA B CB  1 
ATOM   417  N  N   . ILE B 1 20 ? -1.289  -5.145  13.195 1.00 18.00  ? 19  ILE B N   1 
ATOM   418  C  CA  . ILE B 1 20 ? -1.434  -4.197  14.289 1.00 19.49  ? 19  ILE B CA  1 
ATOM   419  C  C   . ILE B 1 20 ? -2.724  -3.397  14.102 1.00 18.83  ? 19  ILE B C   1 
ATOM   420  O  O   . ILE B 1 20 ? -3.462  -3.224  15.080 1.00 19.85  ? 19  ILE B O   1 
ATOM   421  C  CB  . ILE B 1 20 ? -0.181  -3.306  14.369 1.00 20.24  ? 19  ILE B CB  1 
ATOM   422  C  CG1 . ILE B 1 20 ? 0.984   -4.066  14.960 1.00 20.35  ? 19  ILE B CG1 1 
ATOM   423  C  CG2 . ILE B 1 20 ? -0.439  -2.055  15.194 1.00 19.58  ? 19  ILE B CG2 1 
ATOM   424  C  CD1 . ILE B 1 20 ? 2.353   -3.535  14.600 1.00 21.11  ? 19  ILE B CD1 1 
ATOM   425  N  N   . LYS B 1 21 ? -2.994  -2.920  12.894 1.00 19.47  ? 20  LYS B N   1 
ATOM   426  C  CA  . LYS B 1 21 ? -4.206  -2.101  12.659 1.00 20.51  ? 20  LYS B CA  1 
ATOM   427  C  C   . LYS B 1 21 ? -5.469  -2.938  12.924 1.00 19.75  ? 20  LYS B C   1 
ATOM   428  O  O   . LYS B 1 21 ? -6.419  -2.418  13.504 1.00 21.32  ? 20  LYS B O   1 
ATOM   429  C  CB  . LYS B 1 21 ? -4.228  -1.590  11.221 1.00 23.27  ? 20  LYS B CB  1 
ATOM   430  C  CG  . LYS B 1 21 ? -5.343  -0.591  10.977 1.00 32.10  ? 20  LYS B CG  1 
ATOM   431  C  CD  . LYS B 1 21 ? -5.473  -0.115  9.539  1.00 40.60  ? 20  LYS B CD  1 
ATOM   432  C  CE  . LYS B 1 21 ? -6.090  -1.118  8.625  1.00 42.84  ? 20  LYS B CE  1 
ATOM   433  N  NZ  . LYS B 1 21 ? -5.728  -0.880  7.226  1.00 45.47  ? 20  LYS B NZ  1 
ATOM   434  N  N   . GLN B 1 22 ? -5.455  -4.196  12.501 1.00 19.68  ? 21  GLN B N   1 
ATOM   435  C  CA  . GLN B 1 22 ? -6.589  -5.072  12.736 1.00 26.03  ? 21  GLN B CA  1 
ATOM   436  C  C   . GLN B 1 22 ? -6.814  -5.265  14.234 1.00 22.19  ? 21  GLN B C   1 
ATOM   437  O  O   . GLN B 1 22 ? -7.947  -5.235  14.725 1.00 23.77  ? 21  GLN B O   1 
ATOM   438  C  CB  . GLN B 1 22 ? -6.360  -6.394  12.005 1.00 28.93  ? 21  GLN B CB  1 
ATOM   439  C  CG  . GLN B 1 22 ? -7.425  -7.459  12.190 1.00 38.39  ? 21  GLN B CG  1 
ATOM   440  C  CD  . GLN B 1 22 ? -7.091  -8.687  11.374 1.00 47.03  ? 21  GLN B CD  1 
ATOM   441  O  OE1 . GLN B 1 22 ? -6.127  -8.683  10.594 1.00 52.56  ? 21  GLN B OE1 1 
ATOM   442  N  NE2 . GLN B 1 22 ? -7.875  -9.743  11.548 1.00 54.02  ? 21  GLN B NE2 1 
ATOM   443  N  N   . GLU B 1 23 ? -5.719  -5.470  14.995 1.00 20.53  ? 22  GLU B N   1 
ATOM   444  C  CA  . GLU B 1 23 ? -5.845  -5.694  16.416 1.00 21.09  ? 22  GLU B CA  1 
ATOM   445  C  C   . GLU B 1 23 ? -6.370  -4.418  17.101 1.00 17.87  ? 22  GLU B C   1 
ATOM   446  O  O   . GLU B 1 23 ? -7.177  -4.447  18.007 1.00 19.29  ? 22  GLU B O   1 
ATOM   447  C  CB  . GLU B 1 23 ? -4.558  -6.135  17.108 1.00 24.11  ? 22  GLU B CB  1 
ATOM   448  C  CG  . GLU B 1 23 ? -4.038  -7.489  16.632 1.00 29.89  ? 22  GLU B CG  1 
ATOM   449  C  CD  . GLU B 1 23 ? -3.241  -8.292  17.644 1.00 44.72  ? 22  GLU B CD  1 
ATOM   450  O  OE1 . GLU B 1 23 ? -3.512  -9.501  17.822 1.00 49.41  ? 22  GLU B OE1 1 
ATOM   451  O  OE2 . GLU B 1 23 ? -2.322  -7.706  18.230 1.00 47.57  ? 22  GLU B OE2 1 
ATOM   452  N  N   . LEU B 1 24 ? -5.914  -3.250  16.636 1.00 18.96  ? 23  LEU B N   1 
ATOM   453  C  CA  . LEU B 1 24 ? -6.406  -1.971  17.167 1.00 20.88  ? 23  LEU B CA  1 
ATOM   454  C  C   . LEU B 1 24 ? -7.886  -1.782  16.892 1.00 20.07  ? 23  LEU B C   1 
ATOM   455  O  O   . LEU B 1 24 ? -8.598  -1.267  17.752 1.00 20.63  ? 23  LEU B O   1 
ATOM   456  C  CB  . LEU B 1 24 ? -5.575  -0.809  16.625 1.00 19.00  ? 23  LEU B CB  1 
ATOM   457  C  CG  . LEU B 1 24 ? -4.162  -0.769  17.198 1.00 20.78  ? 23  LEU B CG  1 
ATOM   458  C  CD1 . LEU B 1 24 ? -3.387  0.317   16.489 1.00 24.07  ? 23  LEU B CD1 1 
ATOM   459  C  CD2 . LEU B 1 24 ? -4.129  -0.609  18.698 1.00 22.48  ? 23  LEU B CD2 1 
ATOM   460  N  N   . ALA B 1 25 ? -8.309  -2.144  15.692 1.00 20.77  ? 24  ALA B N   1 
ATOM   461  C  CA  . ALA B 1 25 ? -9.719  -1.992  15.378 1.00 22.32  ? 24  ALA B CA  1 
ATOM   462  C  C   . ALA B 1 25 ? -10.567 -2.887  16.281 1.00 22.01  ? 24  ALA B C   1 
ATOM   463  O  O   . ALA B 1 25 ? -11.630 -2.442  16.765 1.00 23.29  ? 24  ALA B O   1 
ATOM   464  C  CB  . ALA B 1 25 ? -9.939  -2.316  13.939 1.00 24.97  ? 24  ALA B CB  1 
ATOM   465  N  N   . ALA B 1 26 ? -10.063 -4.091  16.620 1.00 20.21  ? 25  ALA B N   1 
ATOM   466  C  CA  . ALA B 1 26 ? -10.762 -4.982  17.530 1.00 21.28  ? 25  ALA B CA  1 
ATOM   467  C  C   . ALA B 1 26 ? -10.825 -4.382  18.938 1.00 22.92  ? 25  ALA B C   1 
ATOM   468  O  O   . ALA B 1 26 ? -11.855 -4.458  19.597 1.00 23.07  ? 25  ALA B O   1 
ATOM   469  C  CB  . ALA B 1 26 ? -10.148 -6.354  17.577 1.00 25.57  ? 25  ALA B CB  1 
ATOM   470  N  N   . ILE B 1 27 ? -9.702  -3.825  19.421 1.00 20.67  ? 26  ILE B N   1 
ATOM   471  C  CA  . ILE B 1 27 ? -9.651  -3.184  20.724 1.00 22.31  ? 26  ILE B CA  1 
ATOM   472  C  C   . ILE B 1 27 ? -10.639 -2.031  20.796 1.00 20.54  ? 26  ILE B C   1 
ATOM   473  O  O   . ILE B 1 27 ? -11.351 -1.890  21.790 1.00 20.65  ? 26  ILE B O   1 
ATOM   474  C  CB  . ILE B 1 27 ? -8.209  -2.752  20.997 1.00 20.25  ? 26  ILE B CB  1 
ATOM   475  C  CG1 . ILE B 1 27 ? -7.358  -3.987  21.297 1.00 20.98  ? 26  ILE B CG1 1 
ATOM   476  C  CG2 . ILE B 1 27 ? -8.154  -1.711  22.102 1.00 21.48  ? 26  ILE B CG2 1 
ATOM   477  C  CD1 . ILE B 1 27 ? -5.863  -3.766  21.215 1.00 21.48  ? 26  ILE B CD1 1 
ATOM   478  N  N   . LYS B 1 28 ? -10.729 -1.241  19.731 1.00 19.98  ? 27  LYS B N   1 
ATOM   479  C  CA  . LYS B 1 28 ? -11.676 -0.137  19.696 1.00 19.76  ? 27  LYS B CA  1 
ATOM   480  C  C   . LYS B 1 28 ? -13.114 -0.635  19.861 1.00 21.70  ? 27  LYS B C   1 
ATOM   481  O  O   . LYS B 1 28 ? -13.920 -0.039  20.581 1.00 22.92  ? 27  LYS B O   1 
ATOM   482  C  CB  . LYS B 1 28 ? -11.553 0.634   18.393 1.00 23.95  ? 27  LYS B CB  1 
ATOM   483  C  CG  . LYS B 1 28 ? -12.517 1.785   18.186 1.00 28.28  ? 27  LYS B CG  1 
ATOM   484  C  CD  . LYS B 1 28 ? -12.272 2.429   16.826 1.00 34.09  ? 27  LYS B CD  1 
ATOM   485  C  CE  . LYS B 1 28 ? -12.614 1.540   15.653 1.00 37.81  ? 27  LYS B CE  1 
ATOM   486  N  NZ  . LYS B 1 28 ? -12.265 2.112   14.356 1.00 42.82  ? 27  LYS B NZ  1 
ATOM   487  N  N   . GLN B 1 29 ? -13.444 -1.706  19.156 1.00 22.29  ? 28  GLN B N   1 
ATOM   488  C  CA  . GLN B 1 29 ? -14.794 -2.242  19.237 1.00 23.50  ? 28  GLN B CA  1 
ATOM   489  C  C   . GLN B 1 29 ? -15.094 -2.789  20.633 1.00 24.82  ? 28  GLN B C   1 
ATOM   490  O  O   . GLN B 1 29 ? -16.197 -2.659  21.209 1.00 24.02  ? 28  GLN B O   1 
ATOM   491  C  CB  . GLN B 1 29 ? -14.923 -3.310  18.150 1.00 27.48  ? 28  GLN B CB  1 
ATOM   492  C  CG  . GLN B 1 29 ? -14.848 -2.808  16.711 1.00 31.19  ? 28  GLN B CG  1 
ATOM   493  C  CD  . GLN B 1 29 ? -15.657 -1.573  16.325 1.00 37.76  ? 28  GLN B CD  1 
ATOM   494  O  OE1 . GLN B 1 29 ? -16.583 -1.116  17.013 1.00 41.18  ? 28  GLN B OE1 1 
ATOM   495  N  NE2 . GLN B 1 29 ? -15.308 -1.018  15.173 1.00 41.37  ? 28  GLN B NE2 1 
ATOM   496  N  N   . GLU B 1 30 ? -14.103 -3.428  21.240 1.00 21.70  ? 29  GLU B N   1 
ATOM   497  C  CA  . GLU B 1 30 ? -14.284 -3.910  22.585 1.00 21.64  ? 29  GLU B CA  1 
ATOM   498  C  C   . GLU B 1 30 ? -14.519 -2.761  23.564 1.00 21.72  ? 29  GLU B C   1 
ATOM   499  O  O   . GLU B 1 30 ? -15.279 -2.907  24.516 1.00 23.86  ? 29  GLU B O   1 
ATOM   500  C  CB  . GLU B 1 30 ? -13.107 -4.734  23.090 1.00 23.40  ? 29  GLU B CB  1 
ATOM   501  C  CG  . GLU B 1 30 ? -12.912 -6.040  22.331 1.00 30.71  ? 29  GLU B CG  1 
ATOM   502  C  CD  . GLU B 1 30 ? -11.983 -6.985  23.060 1.00 41.45  ? 29  GLU B CD  1 
ATOM   503  O  OE1 . GLU B 1 30 ? -12.397 -7.443  24.154 1.00 43.53  ? 29  GLU B OE1 1 
ATOM   504  O  OE2 . GLU B 1 30 ? -10.860 -7.238  22.537 1.00 46.39  ? 29  GLU B OE2 1 
ATOM   505  N  N   . LEU B 1 31 ? -13.862 -1.630  23.346 1.00 19.94  ? 30  LEU B N   1 
ATOM   506  C  CA  . LEU B 1 31 ? -14.050 -0.466  24.244 1.00 21.69  ? 30  LEU B CA  1 
ATOM   507  C  C   . LEU B 1 31 ? -15.459 0.116   24.048 1.00 22.39  ? 30  LEU B C   1 
ATOM   508  O  O   . LEU B 1 31 ? -16.060 0.552   25.028 1.00 22.05  ? 30  LEU B O   1 
ATOM   509  C  CB  . LEU B 1 31 ? -12.954 0.557   23.972 1.00 21.33  ? 30  LEU B CB  1 
ATOM   510  C  CG  . LEU B 1 31 ? -11.558 0.179   24.467 1.00 23.53  ? 30  LEU B CG  1 
ATOM   511  C  CD1 . LEU B 1 31 ? -10.542 1.182   23.963 1.00 26.73  ? 30  LEU B CD1 1 
ATOM   512  C  CD2 . LEU B 1 31 ? -11.579 0.144   25.975 1.00 26.34  ? 30  LEU B CD2 1 
ATOM   513  N  N   . ALA B 1 32 ? -15.948 0.120   22.816 1.00 21.87  ? 31  ALA B N   1 
ATOM   514  C  CA  . ALA B 1 32 ? -17.313 0.577   22.573 1.00 23.67  ? 31  ALA B CA  1 
ATOM   515  C  C   . ALA B 1 32 ? -18.327 -0.303  23.305 1.00 24.20  ? 31  ALA B C   1 
ATOM   516  O  O   . ALA B 1 32 ? -19.341 0.210   23.837 1.00 24.68  ? 31  ALA B O   1 
ATOM   517  C  CB  . ALA B 1 32 ? -17.602 0.590   21.098 1.00 25.40  ? 31  ALA B CB  1 
ATOM   518  N  N   . ALA B 1 33 ? -18.056 -1.612  23.352 1.00 22.97  ? 32  ALA B N   1 
ATOM   519  C  CA  . ALA B 1 33 ? -18.916 -2.537  24.101 1.00 23.60  ? 32  ALA B CA  1 
ATOM   520  C  C   . ALA B 1 33 ? -18.852 -2.211  25.598 1.00 22.97  ? 32  ALA B C   1 
ATOM   521  O  O   . ALA B 1 33 ? -19.874 -2.163  26.284 1.00 25.67  ? 32  ALA B O   1 
ATOM   522  C  CB  . ALA B 1 33 ? -18.496 -3.970  23.822 1.00 26.46  ? 32  ALA B CB  1 
ATOM   523  N  N   . ILE B 1 34 ? -17.642 -2.022  26.125 1.00 24.26  ? 33  ILE B N   1 
ATOM   524  C  CA  . ILE B 1 34 ? -17.470 -1.739  27.543 1.00 24.13  ? 33  ILE B CA  1 
ATOM   525  C  C   . ILE B 1 34 ? -18.189 -0.440  27.915 1.00 23.04  ? 33  ILE B C   1 
ATOM   526  O  O   . ILE B 1 34 ? -18.813 -0.362  28.985 1.00 24.88  ? 33  ILE B O   1 
ATOM   527  C  CB  . ILE B 1 34 ? -15.968 -1.691  27.911 1.00 24.71  ? 33  ILE B CB  1 
ATOM   528  C  CG1 . ILE B 1 34 ? -15.381 -3.053  27.950 1.00 26.26  ? 33  ILE B CG1 1 
ATOM   529  C  CG2 . ILE B 1 34 ? -15.751 -0.940  29.222 1.00 25.52  ? 33  ILE B CG2 1 
ATOM   530  C  CD1 . ILE B 1 34 ? -13.848 -3.100  27.887 1.00 27.94  ? 33  ILE B CD1 1 
ATOM   531  N  N   . LYS B 1 35 ? -18.124 0.572   27.023 1.00 21.92  ? 34  LYS B N   1 
ATOM   532  C  CA  . LYS B 1 35 ? -18.761 1.868   27.200 1.00 23.87  ? 34  LYS B CA  1 
ATOM   533  C  C   . LYS B 1 35 ? -20.268 1.671   27.392 1.00 24.49  ? 34  LYS B C   1 
ATOM   534  O  O   . LYS B 1 35 ? -20.873 2.252   28.291 1.00 27.09  ? 34  LYS B O   1 
ATOM   535  C  CB  . LYS B 1 35 ? -18.515 2.789   26.014 1.00 25.92  ? 34  LYS B CB  1 
ATOM   536  C  CG  . LYS B 1 35 ? -19.028 4.226   26.164 1.00 28.35  ? 34  LYS B CG  1 
ATOM   537  C  CD  . LYS B 1 35 ? -18.703 5.074   24.935 1.00 31.90  ? 34  LYS B CD  1 
ATOM   538  C  CE  . LYS B 1 35 ? -19.206 4.521   23.647 1.00 34.55  ? 34  LYS B CE  1 
ATOM   539  N  NZ  . LYS B 1 35 ? -18.954 5.355   22.470 1.00 41.61  ? 34  LYS B NZ  1 
ATOM   540  N  N   . TRP B 1 36 ? -20.864 0.816   26.580 1.00 23.33  ? 35  TRP B N   1 
ATOM   541  C  CA  . TRP B 1 36 ? -22.330 0.610   26.652 1.00 24.15  ? 35  TRP B CA  1 
ATOM   542  C  C   . TRP B 1 36 ? -22.719 -0.255  27.865 1.00 26.56  ? 35  TRP B C   1 
ATOM   543  O  O   . TRP B 1 36 ? -23.715 0.083   28.516 1.00 27.88  ? 35  TRP B O   1 
ATOM   544  C  CB  . TRP B 1 36 ? -22.843 0.018   25.328 1.00 23.54  ? 35  TRP B CB  1 
ATOM   545  C  CG  . TRP B 1 36 ? -24.331 -0.197  25.313 1.00 23.10  ? 35  TRP B CG  1 
ATOM   546  C  CD1 . TRP B 1 36 ? -24.989 -1.369  25.089 1.00 22.97  ? 35  TRP B CD1 1 
ATOM   547  C  CD2 . TRP B 1 36 ? -25.351 0.795   25.562 1.00 25.94  ? 35  TRP B CD2 1 
ATOM   548  N  NE1 . TRP B 1 36 ? -26.341 -1.178  25.173 1.00 21.18  ? 35  TRP B NE1 1 
ATOM   549  C  CE2 . TRP B 1 36 ? -26.594 0.136   25.460 1.00 21.73  ? 35  TRP B CE2 1 
ATOM   550  C  CE3 . TRP B 1 36 ? -25.335 2.162   25.855 1.00 24.01  ? 35  TRP B CE3 1 
ATOM   551  C  CZ2 . TRP B 1 36 ? -27.802 0.801   25.643 1.00 24.30  ? 35  TRP B CZ2 1 
ATOM   552  C  CZ3 . TRP B 1 36 ? -26.531 2.818   26.033 1.00 26.05  ? 35  TRP B CZ3 1 
ATOM   553  C  CH2 . TRP B 1 36 ? -27.745 2.145   25.931 1.00 25.42  ? 35  TRP B CH2 1 
ATOM   554  N  N   A GLU B 1 37 ? -22.032 -1.357  28.113 0.50 26.76  ? 36  GLU B N   1 
ATOM   555  N  N   B GLU B 1 37 ? -22.036 -1.363  28.117 0.50 26.76  ? 36  GLU B N   1 
ATOM   556  C  CA  A GLU B 1 37 ? -22.406 -2.145  29.312 0.50 37.26  ? 36  GLU B CA  1 
ATOM   557  C  CA  B GLU B 1 37 ? -22.412 -2.148  29.321 0.50 37.26  ? 36  GLU B CA  1 
ATOM   558  C  C   A GLU B 1 37 ? -22.159 -1.361  30.611 0.50 44.59  ? 36  GLU B C   1 
ATOM   559  C  C   B GLU B 1 37 ? -22.162 -1.357  30.614 0.50 44.59  ? 36  GLU B C   1 
ATOM   560  O  O   A GLU B 1 37 ? -23.118 -1.284  31.406 0.50 43.09  ? 36  GLU B O   1 
ATOM   561  O  O   B GLU B 1 37 ? -23.108 -1.295  31.424 0.50 43.09  ? 36  GLU B O   1 
ATOM   562  C  CB  A GLU B 1 37 ? -21.612 -3.446  29.334 0.50 43.12  ? 36  GLU B CB  1 
ATOM   563  C  CB  B GLU B 1 37 ? -21.640 -3.462  29.414 0.50 43.12  ? 36  GLU B CB  1 
ATOM   564  C  CG  A GLU B 1 37 ? -21.835 -4.260  30.605 0.50 49.52  ? 36  GLU B CG  1 
ATOM   565  C  CG  B GLU B 1 37 ? -20.139 -3.313  29.192 0.50 49.52  ? 36  GLU B CG  1 
ATOM   566  C  CD  A GLU B 1 37 ? -23.081 -5.130  30.636 0.50 52.07  ? 36  GLU B CD  1 
ATOM   567  C  CD  B GLU B 1 37 ? -19.204 -3.593  30.355 0.50 52.07  ? 36  GLU B CD  1 
ATOM   568  O  OE1 A GLU B 1 37 ? -24.061 -4.831  29.922 0.50 52.81  ? 36  GLU B OE1 1 
ATOM   569  O  OE1 B GLU B 1 37 ? -18.422 -4.559  30.249 0.50 52.81  ? 36  GLU B OE1 1 
ATOM   570  O  OE2 A GLU B 1 37 ? -23.069 -6.123  31.388 0.50 52.95  ? 36  GLU B OE2 1 
ATOM   571  O  OE2 B GLU B 1 37 ? -19.238 -2.845  31.351 0.50 52.95  ? 36  GLU B OE2 1 
ATOM   572  N  N   . GLY B 1 38 ? -21.127 -0.512  30.646 1.00 45.09  ? 37  GLY B N   1 
ATOM   573  C  CA  . GLY B 1 38 ? -20.754 0.167   31.882 1.00 48.31  ? 37  GLY B CA  1 
ATOM   574  C  C   . GLY B 1 38 ? -21.194 1.622   31.867 1.00 52.38  ? 37  GLY B C   1 
ATOM   575  O  O   . GLY B 1 38 ? -22.326 1.868   31.392 1.00 58.77  ? 37  GLY B O   1 
HETATM 576  C  C   . ACE C 1 1  ? 13.939  0.590   -7.659 1.00 38.25  ? 0   ACE C C   1 
HETATM 577  O  O   . ACE C 1 1  ? 13.023  0.580   -6.910 1.00 32.86  ? 0   ACE C O   1 
HETATM 578  C  CH3 . ACE C 1 1  ? 13.728  0.518   -9.155 1.00 34.94  ? 0   ACE C CH3 1 
ATOM   579  N  N   . GLY C 1 2  ? 15.208  0.652   -7.250 1.00 36.32  ? 1   GLY C N   1 
ATOM   580  C  CA  . GLY C 1 2  ? 15.500  0.685   -5.805 1.00 36.30  ? 1   GLY C CA  1 
ATOM   581  C  C   . GLY C 1 2  ? 14.957  1.947   -5.178 1.00 34.03  ? 1   GLY C C   1 
ATOM   582  O  O   . GLY C 1 2  ? 14.407  1.880   -4.074 1.00 36.27  ? 1   GLY C O   1 
ATOM   583  N  N   . LEU C 1 3  ? 15.108  3.054   -5.879 1.00 35.13  ? 2   LEU C N   1 
ATOM   584  C  CA  . LEU C 1 3  ? 14.644  4.345   -5.392 1.00 37.96  ? 2   LEU C CA  1 
ATOM   585  C  C   . LEU C 1 3  ? 13.134  4.308   -5.161 1.00 40.87  ? 2   LEU C C   1 
ATOM   586  O  O   . LEU C 1 3  ? 12.633  4.850   -4.171 1.00 36.49  ? 2   LEU C O   1 
ATOM   587  C  CB  . LEU C 1 3  ? 15.065  5.389   -6.428 1.00 41.74  ? 2   LEU C CB  1 
ATOM   588  C  CG  . LEU C 1 3  ? 16.558  5.752   -6.437 1.00 50.08  ? 2   LEU C CG  1 
ATOM   589  C  CD1 . LEU C 1 3  ? 17.182  5.811   -7.833 1.00 55.29  ? 2   LEU C CD1 1 
ATOM   590  C  CD2 . LEU C 1 3  ? 16.767  7.087   -5.707 1.00 52.09  ? 2   LEU C CD2 1 
ATOM   591  N  N   . ALA C 1 4  ? 12.419  3.648   -6.084 1.00 36.18  ? 3   ALA C N   1 
ATOM   592  C  CA  . ALA C 1 4  ? 10.983  3.461   -5.986 1.00 35.61  ? 3   ALA C CA  1 
ATOM   593  C  C   . ALA C 1 4  ? 10.650  2.727   -4.683 1.00 37.46  ? 3   ALA C C   1 
ATOM   594  O  O   . ALA C 1 4  ? 9.763   3.136   -3.921 1.00 39.16  ? 3   ALA C O   1 
ATOM   595  C  CB  . ALA C 1 4  ? 10.505  2.685   -7.203 1.00 36.30  ? 3   ALA C CB  1 
ATOM   596  N  N   . ALA C 1 5  ? 11.364  1.629   -4.414 1.00 35.18  ? 4   ALA C N   1 
ATOM   597  C  CA  . ALA C 1 5  ? 11.102  0.844   -3.213 1.00 33.45  ? 4   ALA C CA  1 
ATOM   598  C  C   . ALA C 1 5  ? 11.371  1.667   -1.956 1.00 34.93  ? 4   ALA C C   1 
ATOM   599  O  O   . ALA C 1 5  ? 10.624  1.604   -0.990 1.00 34.07  ? 4   ALA C O   1 
ATOM   600  C  CB  . ALA C 1 5  ? 11.918  -0.429  -3.224 1.00 37.82  ? 4   ALA C CB  1 
ATOM   601  N  N   . ILE C 1 6  ? 12.442  2.455   -1.958 1.00 31.94  ? 5   ILE C N   1 
ATOM   602  C  CA  . ILE C 1 6  ? 12.898  3.217   -0.754 1.00 36.66  ? 5   ILE C CA  1 
ATOM   603  C  C   . ILE C 1 6  ? 11.973  4.411   -0.471 1.00 34.50  ? 5   ILE C C   1 
ATOM   604  O  O   . ILE C 1 6  ? 12.114  5.054   0.578  1.00 31.64  ? 5   ILE C O   1 
ATOM   605  C  CB  . ILE C 1 6  ? 14.350  3.641   -1.041 1.00 39.52  ? 5   ILE C CB  1 
ATOM   606  C  CG1 . ILE C 1 6  ? 15.287  2.434   -1.102 1.00 41.57  ? 5   ILE C CG1 1 
ATOM   607  C  CG2 . ILE C 1 6  ? 14.878  4.700   -0.071 1.00 51.53  ? 5   ILE C CG2 1 
ATOM   608  C  CD1 . ILE C 1 6  ? 14.892  1.293   -0.189 1.00 42.20  ? 5   ILE C CD1 1 
ATOM   609  N  N   . GLU C 1 7  ? 11.007  4.623   -1.372 1.00 33.31  ? 6   GLU C N   1 
ATOM   610  C  CA  . GLU C 1 7  ? 10.040  5.741   -1.276 1.00 48.46  ? 6   GLU C CA  1 
ATOM   611  C  C   . GLU C 1 7  ? 8.654   5.133   -1.444 1.00 61.63  ? 6   GLU C C   1 
ATOM   612  O  O   . GLU C 1 7  ? 7.887   5.256   -0.471 1.00 73.98  ? 6   GLU C O   1 
ATOM   613  C  CB  . GLU C 1 7  ? 10.333  6.717   -2.419 1.00 61.21  ? 6   GLU C CB  1 
ATOM   614  C  CG  . GLU C 1 7  ? 9.478   7.977   -2.442 1.00 62.69  ? 6   GLU C CG  1 
ATOM   615  C  CD  . GLU C 1 7  ? 9.867   8.908   -3.576 1.00 68.21  ? 6   GLU C CD  1 
ATOM   616  O  OE1 . GLU C 1 7  ? 10.767  8.536   -4.341 1.00 62.65  ? 6   GLU C OE1 1 
ATOM   617  O  OE2 . GLU C 1 7  ? 9.284   10.004  -3.693 1.00 68.92  ? 6   GLU C OE2 1 
ATOM   618  N  N   . GLN C 1 8  ? 8.383   4.437   -2.566 1.00 67.87  ? 7   GLN C N   1 
ATOM   619  C  CA  . GLN C 1 8  ? 7.103   3.702   -2.796 1.00 63.85  ? 7   GLN C CA  1 
ATOM   620  C  C   . GLN C 1 8  ? 7.310   2.236   -2.412 1.00 58.10  ? 7   GLN C C   1 
ATOM   621  O  O   . GLN C 1 8  ? 7.928   1.540   -3.216 1.00 75.07  ? 7   GLN C O   1 
ATOM   622  C  CB  . GLN C 1 8  ? 6.647   3.901   -4.249 1.00 63.57  ? 7   GLN C CB  1 
ATOM   623  C  CG  . GLN C 1 8  ? 5.138   3.873   -4.460 1.00 60.68  ? 7   GLN C CG  1 
ATOM   624  C  CD  . GLN C 1 8  ? 4.494   5.238   -4.367 1.00 66.39  ? 7   GLN C CD  1 
ATOM   625  O  OE1 . GLN C 1 8  ? 5.167   6.271   -4.413 1.00 72.95  ? 7   GLN C OE1 1 
ATOM   626  N  NE2 . GLN C 1 8  ? 3.176   5.259   -4.225 1.00 65.68  ? 7   GLN C NE2 1 
ATOM   627  N  N   . LYS C 1 9  ? 6.613   1.718   -1.408 1.00 66.92  ? 8   LYS C N   1 
ATOM   628  C  CA  . LYS C 1 9  ? 6.853   0.397   -0.770 1.00 58.60  ? 8   LYS C CA  1 
ATOM   629  C  C   . LYS C 1 9  ? 7.002   0.910   0.648  1.00 52.95  ? 8   LYS C C   1 
ATOM   630  O  O   . LYS C 1 9  ? 6.378   0.360   1.582  1.00 30.94  ? 8   LYS C O   1 
ATOM   631  C  CB  . LYS C 1 9  ? 8.208   -0.291  -0.851 1.00 70.45  ? 8   LYS C CB  1 
ATOM   632  C  CG  . LYS C 1 9  ? 8.587   -0.866  -2.207 1.00 76.29  ? 8   LYS C CG  1 
ATOM   633  C  CD  . LYS C 1 9  ? 7.746   -2.071  -2.611 1.00 77.63  ? 8   LYS C CD  1 
ATOM   634  C  CE  . LYS C 1 9  ? 8.158   -2.688  -3.912 1.00 79.62  ? 8   LYS C CE  1 
ATOM   635  N  NZ  . LYS C 1 9  ? 7.307   -3.825  -4.269 1.00 79.35  ? 8   LYS C NZ  1 
ATOM   636  N  N   . HIS C 1 10 ? 7.899   1.896   0.781  1.00 51.53  ? 9   HIS C N   1 
ATOM   637  C  CA  . HIS C 1 10 ? 7.881   2.626   2.052  1.00 35.83  ? 9   HIS C CA  1 
ATOM   638  C  C   . HIS C 1 10 ? 6.595   3.427   1.859  1.00 28.93  ? 9   HIS C C   1 
ATOM   639  O  O   . HIS C 1 10 ? 6.023   3.816   2.847  1.00 25.65  ? 9   HIS C O   1 
ATOM   640  C  CB  . HIS C 1 10 ? 9.124   3.473   2.293  1.00 34.35  ? 9   HIS C CB  1 
ATOM   641  C  CG  . HIS C 1 10 ? 10.319  2.797   2.869  1.00 29.42  ? 9   HIS C CG  1 
ATOM   642  N  ND1 . HIS C 1 10 ? 11.585  3.242   2.563  1.00 29.07  ? 9   HIS C ND1 1 
ATOM   643  C  CD2 . HIS C 1 10 ? 10.479  1.776   3.706  1.00 27.47  ? 9   HIS C CD2 1 
ATOM   644  C  CE1 . HIS C 1 10 ? 12.474  2.494   3.188  1.00 28.36  ? 9   HIS C CE1 1 
ATOM   645  N  NE2 . HIS C 1 10 ? 11.823  1.607   3.897  1.00 26.75  ? 9   HIS C NE2 1 
ATOM   646  N  N   . ALA C 1 11 ? 6.155   3.598   0.595  1.00 28.74  ? 10  ALA C N   1 
ATOM   647  C  CA  . ALA C 1 11 ? 4.836   4.250   0.405  1.00 29.69  ? 10  ALA C CA  1 
ATOM   648  C  C   . ALA C 1 11 ? 3.718   3.449   1.078  1.00 26.41  ? 10  ALA C C   1 
ATOM   649  O  O   . ALA C 1 11 ? 2.824   4.055   1.662  1.00 28.54  ? 10  ALA C O   1 
ATOM   650  C  CB  . ALA C 1 11 ? 4.525   4.408   -1.049 1.00 31.84  ? 10  ALA C CB  1 
ATOM   651  N  N   . ALA C 1 12 ? 3.770   2.128   0.949  1.00 25.76  ? 11  ALA C N   1 
ATOM   652  C  CA  . ALA C 1 12 ? 2.768   1.278   1.581  1.00 24.66  ? 11  ALA C CA  1 
ATOM   653  C  C   . ALA C 1 12 ? 2.872   1.417   3.100  1.00 22.85  ? 11  ALA C C   1 
ATOM   654  O  O   . ALA C 1 12 ? 1.867   1.406   3.819  1.00 26.93  ? 11  ALA C O   1 
ATOM   655  C  CB  . ALA C 1 12 ? 2.937   -0.158  1.150  1.00 27.64  ? 11  ALA C CB  1 
ATOM   656  N  N   . ILE C 1 13 ? 4.110   1.400   3.579  1.00 24.36  ? 12  ILE C N   1 
ATOM   657  C  CA  . ILE C 1 13 ? 4.333   1.503   5.018  1.00 21.80  ? 12  ILE C CA  1 
ATOM   658  C  C   . ILE C 1 13 ? 3.814   2.842   5.537  1.00 23.35  ? 12  ILE C C   1 
ATOM   659  O  O   . ILE C 1 13 ? 3.194   2.902   6.590  1.00 23.35  ? 12  ILE C O   1 
ATOM   660  C  CB  . ILE C 1 13 ? 5.822   1.259   5.315  1.00 22.59  ? 12  ILE C CB  1 
ATOM   661  C  CG1 . ILE C 1 13 ? 6.177   -0.226  5.157  1.00 24.87  ? 12  ILE C CG1 1 
ATOM   662  C  CG2 . ILE C 1 13 ? 6.233   1.749   6.691  1.00 22.35  ? 12  ILE C CG2 1 
ATOM   663  C  CD1 . ILE C 1 13 ? 7.660   -0.521  5.029  1.00 24.52  ? 12  ILE C CD1 1 
ATOM   664  N  N   . LYS C 1 14 ? 4.050   3.932   4.786  1.00 22.25  ? 13  LYS C N   1 
ATOM   665  C  CA  . LYS C 1 14 ? 3.531   5.237   5.205  1.00 23.28  ? 13  LYS C CA  1 
ATOM   666  C  C   . LYS C 1 14 ? 2.014   5.195   5.370  1.00 24.10  ? 13  LYS C C   1 
ATOM   667  O  O   . LYS C 1 14 ? 1.470   5.768   6.331  1.00 25.80  ? 13  LYS C O   1 
ATOM   668  C  CB  . LYS C 1 14 ? 3.975   6.289   4.191  1.00 26.53  ? 13  LYS C CB  1 
ATOM   669  C  CG  . LYS C 1 14 ? 3.410   7.686   4.404  1.00 31.00  ? 13  LYS C CG  1 
ATOM   670  C  CD  . LYS C 1 14 ? 3.664   8.541   3.153  1.00 34.11  ? 13  LYS C CD  1 
ATOM   671  C  CE  . LYS C 1 14 ? 2.798   9.753   2.980  1.00 42.75  ? 13  LYS C CE  1 
ATOM   672  N  NZ  . LYS C 1 14 ? 3.205   10.814  3.902  1.00 48.05  ? 13  LYS C NZ  1 
ATOM   673  N  N   . GLN C 1 15 ? 1.319   4.548   4.427  1.00 25.56  ? 14  GLN C N   1 
ATOM   674  C  CA  . GLN C 1 15 ? -0.138  4.564   4.470  1.00 29.09  ? 14  GLN C CA  1 
ATOM   675  C  C   . GLN C 1 15 ? -0.645  3.698   5.631  1.00 26.17  ? 14  GLN C C   1 
ATOM   676  O  O   . GLN C 1 15 ? -1.627  4.054   6.272  1.00 27.56  ? 14  GLN C O   1 
ATOM   677  C  CB  . GLN C 1 15 ? -0.781  4.168   3.140  1.00 35.85  ? 14  GLN C CB  1 
ATOM   678  C  CG  . GLN C 1 15 ? -0.676  5.245   2.051  1.00 44.22  ? 14  GLN C CG  1 
ATOM   679  C  CD  . GLN C 1 15 ? -1.034  6.647   2.526  1.00 47.92  ? 14  GLN C CD  1 
ATOM   680  O  OE1 . GLN C 1 15 ? -0.265  7.609   2.382  1.00 53.88  ? 14  GLN C OE1 1 
ATOM   681  N  NE2 . GLN C 1 15 ? -2.213  6.788   3.112  1.00 55.58  ? 14  GLN C NE2 1 
ATOM   682  N  N   . GLU C 1 16 ? 0.050   2.623   5.961  1.00 24.84  ? 15  GLU C N   1 
ATOM   683  C  CA  . GLU C 1 16 ? -0.414  1.783   7.081  1.00 24.88  ? 15  GLU C CA  1 
ATOM   684  C  C   . GLU C 1 16 ? -0.146  2.508   8.409  1.00 20.92  ? 15  GLU C C   1 
ATOM   685  O  O   . GLU C 1 16 ? -0.973  2.412   9.301  1.00 22.10  ? 15  GLU C O   1 
ATOM   686  C  CB  . GLU C 1 16 ? 0.237   0.409   6.977  1.00 27.64  ? 15  GLU C CB  1 
ATOM   687  C  CG  . GLU C 1 16 ? -0.516  -0.667  7.749  1.00 32.79  ? 15  GLU C CG  1 
ATOM   688  C  CD  . GLU C 1 16 ? -1.871  -1.004  7.170  1.00 39.30  ? 15  GLU C CD  1 
ATOM   689  O  OE1 . GLU C 1 16 ? -1.931  -1.768  6.192  1.00 41.89  ? 15  GLU C OE1 1 
ATOM   690  O  OE2 . GLU C 1 16 ? -2.865  -0.489  7.704  1.00 46.69  ? 15  GLU C OE2 1 
ATOM   691  N  N   . LEU C 1 17 ? 0.984   3.191   8.515  1.00 20.72  ? 16  LEU C N   1 
ATOM   692  C  CA  . LEU C 1 17 ? 1.250   3.973   9.695  1.00 19.69  ? 16  LEU C CA  1 
ATOM   693  C  C   . LEU C 1 17 ? 0.138   4.991   9.930  1.00 20.20  ? 16  LEU C C   1 
ATOM   694  O  O   . LEU C 1 17 ? -0.311  5.169   11.064 1.00 22.08  ? 16  LEU C O   1 
ATOM   695  C  CB  . LEU C 1 17 ? 2.619   4.632   9.609  1.00 20.41  ? 16  LEU C CB  1 
ATOM   696  C  CG  . LEU C 1 17 ? 3.833   3.704   9.706  1.00 19.55  ? 16  LEU C CG  1 
ATOM   697  C  CD1 . LEU C 1 17 ? 5.102   4.522   9.340  1.00 21.45  ? 16  LEU C CD1 1 
ATOM   698  C  CD2 . LEU C 1 17 ? 3.996   3.095   11.058 1.00 21.30  ? 16  LEU C CD2 1 
ATOM   699  N  N   . ALA C 1 18 ? -0.313  5.648   8.848  1.00 21.04  ? 17  ALA C N   1 
ATOM   700  C  CA  . ALA C 1 18 ? -1.354  6.655   8.995  1.00 22.83  ? 17  ALA C CA  1 
ATOM   701  C  C   . ALA C 1 18 ? -2.659  6.026   9.484  1.00 21.11  ? 17  ALA C C   1 
ATOM   702  O  O   . ALA C 1 18 ? -3.364  6.602   10.320 1.00 22.81  ? 17  ALA C O   1 
ATOM   703  C  CB  . ALA C 1 18 ? -1.516  7.386   7.673  1.00 26.13  ? 17  ALA C CB  1 
ATOM   704  N  N   . ALA C 1 19 ? -2.966  4.848   8.948  1.00 21.98  ? 18  ALA C N   1 
ATOM   705  C  CA  . ALA C 1 19 ? -4.153  4.089   9.333  1.00 21.31  ? 18  ALA C CA  1 
ATOM   706  C  C   . ALA C 1 19 ? -4.087  3.725   10.824 1.00 22.12  ? 18  ALA C C   1 
ATOM   707  O  O   . ALA C 1 19 ? -5.089  3.810   11.538 1.00 22.98  ? 18  ALA C O   1 
ATOM   708  C  CB  . ALA C 1 19 ? -4.347  2.897   8.418  1.00 23.50  ? 18  ALA C CB  1 
ATOM   709  N  N   . ILE C 1 20 ? -2.913  3.272   11.298 1.00 20.98  ? 19  ILE C N   1 
ATOM   710  C  CA  . ILE C 1 20 ? -2.729  2.950   12.706 1.00 20.17  ? 19  ILE C CA  1 
ATOM   711  C  C   . ILE C 1 20 ? -2.927  4.187   13.579 1.00 18.73  ? 19  ILE C C   1 
ATOM   712  O  O   . ILE C 1 20 ? -3.553  4.102   14.614 1.00 21.28  ? 19  ILE C O   1 
ATOM   713  C  CB  . ILE C 1 20 ? -1.370  2.276   12.943 1.00 20.92  ? 19  ILE C CB  1 
ATOM   714  C  CG1 . ILE C 1 20 ? -1.327  0.884   12.293 1.00 22.04  ? 19  ILE C CG1 1 
ATOM   715  C  CG2 . ILE C 1 20 ? -0.996  2.236   14.438 1.00 20.47  ? 19  ILE C CG2 1 
ATOM   716  C  CD1 . ILE C 1 20 ? 0.056   0.268   12.170 1.00 22.36  ? 19  ILE C CD1 1 
ATOM   717  N  N   . LYS C 1 21 ? -2.370  5.309   13.154 1.00 18.94  ? 20  LYS C N   1 
ATOM   718  C  CA  . LYS C 1 21 ? -2.499  6.551   13.953 1.00 22.19  ? 20  LYS C CA  1 
ATOM   719  C  C   . LYS C 1 21 ? -3.986  6.946   14.027 1.00 19.73  ? 20  LYS C C   1 
ATOM   720  O  O   . LYS C 1 21 ? -4.401  7.440   15.074 1.00 22.76  ? 20  LYS C O   1 
ATOM   721  C  CB  . LYS C 1 21 ? -1.631  7.670   13.376 1.00 22.49  ? 20  LYS C CB  1 
ATOM   722  C  CG  . LYS C 1 21 ? -0.128  7.452   13.428 1.00 29.70  ? 20  LYS C CG  1 
ATOM   723  C  CD  . LYS C 1 21 ? 0.492   7.574   14.813 1.00 36.79  ? 20  LYS C CD  1 
ATOM   724  C  CE  . LYS C 1 21 ? 1.991   7.600   14.793 1.00 35.00  ? 20  LYS C CE  1 
ATOM   725  N  NZ  . LYS C 1 21 ? 2.527   8.701   13.994 1.00 32.61  ? 20  LYS C NZ  1 
ATOM   726  N  N   . GLN C 1 22 ? -4.743  6.723   12.949 1.00 20.61  ? 21  GLN C N   1 
ATOM   727  C  CA  . GLN C 1 22 ? -6.161  7.052   13.000 1.00 21.92  ? 21  GLN C CA  1 
ATOM   728  C  C   . GLN C 1 22 ? -6.890  6.140   13.988 1.00 21.04  ? 21  GLN C C   1 
ATOM   729  O  O   . GLN C 1 22 ? -7.745  6.563   14.783 1.00 23.78  ? 21  GLN C O   1 
ATOM   730  C  CB  . GLN C 1 22 ? -6.658  6.917   11.567 1.00 25.80  ? 21  GLN C CB  1 
ATOM   731  C  CG  . GLN C 1 22 ? -8.160  7.117   11.472 1.00 31.45  ? 21  GLN C CG  1 
ATOM   732  C  CD  . GLN C 1 22 ? -8.643  7.004   10.047 1.00 41.08  ? 21  GLN C CD  1 
ATOM   733  O  OE1 . GLN C 1 22 ? -9.393  6.089   9.681  1.00 49.87  ? 21  GLN C OE1 1 
ATOM   734  N  NE2 . GLN C 1 22 ? -8.169  7.931   9.231  1.00 45.40  ? 21  GLN C NE2 1 
ATOM   735  N  N   . GLU C 1 23 ? -6.540  4.841   13.984 1.00 21.28  ? 22  GLU C N   1 
ATOM   736  C  CA  . GLU C 1 23 ? -7.177  3.914   14.900 1.00 20.88  ? 22  GLU C CA  1 
ATOM   737  C  C   . GLU C 1 23 ? -6.862  4.274   16.358 1.00 20.15  ? 22  GLU C C   1 
ATOM   738  O  O   . GLU C 1 23 ? -7.695  4.118   17.253 1.00 21.70  ? 22  GLU C O   1 
ATOM   739  C  CB  . GLU C 1 23 ? -6.798  2.441   14.637 1.00 25.50  ? 22  GLU C CB  1 
ATOM   740  C  CG  . GLU C 1 23 ? -7.404  1.772   13.414 1.00 32.97  ? 22  GLU C CG  1 
ATOM   741  C  CD  . GLU C 1 23 ? -8.927  1.934   13.371 1.00 33.20  ? 22  GLU C CD  1 
ATOM   742  O  OE1 . GLU C 1 23 ? -9.590  1.549   14.359 1.00 35.46  ? 22  GLU C OE1 1 
ATOM   743  O  OE2 . GLU C 1 23 ? -9.408  2.537   12.392 1.00 49.75  ? 22  GLU C OE2 1 
ATOM   744  N  N   . LEU C 1 24 ? -5.628  4.696   16.619 1.00 18.73  ? 23  LEU C N   1 
ATOM   745  C  CA  . LEU C 1 24 ? -5.249  5.106   17.943 1.00 19.70  ? 23  LEU C CA  1 
ATOM   746  C  C   . LEU C 1 24 ? -6.061  6.323   18.387 1.00 19.30  ? 23  LEU C C   1 
ATOM   747  O  O   . LEU C 1 24 ? -6.506  6.352   19.543 1.00 20.49  ? 23  LEU C O   1 
ATOM   748  C  CB  . LEU C 1 24 ? -3.772  5.437   18.059 1.00 23.72  ? 23  LEU C CB  1 
ATOM   749  C  CG  . LEU C 1 24 ? -2.790  4.273   17.976 1.00 23.97  ? 23  LEU C CG  1 
ATOM   750  C  CD1 . LEU C 1 24 ? -1.415  4.900   17.872 1.00 24.34  ? 23  LEU C CD1 1 
ATOM   751  C  CD2 . LEU C 1 24 ? -2.871  3.428   19.192 1.00 23.75  ? 23  LEU C CD2 1 
ATOM   752  N  N   . ALA C 1 25 ? -6.267  7.287   17.487 1.00 19.80  ? 24  ALA C N   1 
ATOM   753  C  CA  . ALA C 1 25 ? -7.103  8.438   17.845 1.00 20.80  ? 24  ALA C CA  1 
ATOM   754  C  C   . ALA C 1 25 ? -8.521  7.977   18.188 1.00 20.95  ? 24  ALA C C   1 
ATOM   755  O  O   . ALA C 1 25 ? -9.163  8.504   19.114 1.00 22.84  ? 24  ALA C O   1 
ATOM   756  C  CB  . ALA C 1 25 ? -7.090  9.454   16.743 1.00 23.07  ? 24  ALA C CB  1 
ATOM   757  N  N   . ALA C 1 26 ? -9.044  7.010   17.430 1.00 20.06  ? 25  ALA C N   1 
ATOM   758  C  CA  . ALA C 1 26 ? -10.379 6.479   17.684 1.00 21.47  ? 25  ALA C CA  1 
ATOM   759  C  C   . ALA C 1 26 ? -10.490 5.796   19.044 1.00 22.16  ? 25  ALA C C   1 
ATOM   760  O  O   . ALA C 1 26 ? -11.514 5.860   19.721 1.00 21.67  ? 25  ALA C O   1 
ATOM   761  C  CB  . ALA C 1 26 ? -10.806 5.545   16.592 1.00 23.96  ? 25  ALA C CB  1 
ATOM   762  N  N   . ILE C 1 27 ? -9.464  5.022   19.416 1.00 19.81  ? 26  ILE C N   1 
ATOM   763  C  CA  . ILE C 1 27 ? -9.423  4.337   20.688 1.00 20.89  ? 26  ILE C CA  1 
ATOM   764  C  C   . ILE C 1 27 ? -9.398  5.337   21.835 1.00 20.99  ? 26  ILE C C   1 
ATOM   765  O  O   . ILE C 1 27 ? -10.104 5.161   22.794 1.00 21.71  ? 26  ILE C O   1 
ATOM   766  C  CB  . ILE C 1 27 ? -8.200  3.407   20.777 1.00 20.80  ? 26  ILE C CB  1 
ATOM   767  C  CG1 . ILE C 1 27 ? -8.408  2.136   19.941 1.00 20.80  ? 26  ILE C CG1 1 
ATOM   768  C  CG2 . ILE C 1 27 ? -7.832  3.076   22.215 1.00 20.76  ? 26  ILE C CG2 1 
ATOM   769  C  CD1 . ILE C 1 27 ? -7.114  1.415   19.637 1.00 22.43  ? 26  ILE C CD1 1 
ATOM   770  N  N   . LYS C 1 28 ? -8.602  6.402   21.668 1.00 19.94  ? 27  LYS C N   1 
ATOM   771  C  CA  . LYS C 1 28 ? -8.547  7.437   22.686 1.00 21.04  ? 27  LYS C CA  1 
ATOM   772  C  C   . LYS C 1 28 ? -9.926  8.093   22.824 1.00 20.45  ? 27  LYS C C   1 
ATOM   773  O  O   . LYS C 1 28 ? -10.295 8.487   23.922 1.00 22.87  ? 27  LYS C O   1 
ATOM   774  C  CB  . LYS C 1 28 ? -7.443  8.419   22.336 1.00 21.38  ? 27  LYS C CB  1 
ATOM   775  C  CG  . LYS C 1 28 ? -6.048  7.822   22.529 1.00 24.64  ? 27  LYS C CG  1 
ATOM   776  C  CD  . LYS C 1 28 ? -4.888  8.615   21.952 1.00 29.79  ? 27  LYS C CD  1 
ATOM   777  C  CE  . LYS C 1 28 ? -4.498  9.753   22.768 1.00 36.56  ? 27  LYS C CE  1 
ATOM   778  N  NZ  . LYS C 1 28 ? -3.325  10.324  22.093 1.00 41.59  ? 27  LYS C NZ  1 
ATOM   779  N  N   . GLN C 1 29 ? -10.668 8.257   21.713 1.00 21.51  ? 28  GLN C N   1 
ATOM   780  C  CA  . GLN C 1 29 ? -11.993 8.868   21.809 1.00 24.25  ? 28  GLN C CA  1 
ATOM   781  C  C   . GLN C 1 29 ? -12.906 8.000   22.678 1.00 25.57  ? 28  GLN C C   1 
ATOM   782  O  O   . GLN C 1 29 ? -13.678 8.488   23.528 1.00 26.07  ? 28  GLN C O   1 
ATOM   783  C  CB  . GLN C 1 29 ? -12.434 9.007   20.359 1.00 28.85  ? 28  GLN C CB  1 
ATOM   784  C  CG  . GLN C 1 29 ? -13.779 9.662   20.103 1.00 38.70  ? 28  GLN C CG  1 
ATOM   785  C  CD  . GLN C 1 29 ? -14.121 9.594   18.627 1.00 44.68  ? 28  GLN C CD  1 
ATOM   786  O  OE1 . GLN C 1 29 ? -13.267 9.314   17.768 1.00 42.06  ? 28  GLN C OE1 1 
ATOM   787  N  NE2 . GLN C 1 29 ? -15.387 9.835   18.325 1.00 49.74  ? 28  GLN C NE2 1 
ATOM   788  N  N   . GLU C 1 30 ? -12.836 6.669   22.476 1.00 22.20  ? 29  GLU C N   1 
ATOM   789  C  CA  . GLU C 1 30 ? -13.654 5.767   23.274 1.00 21.85  ? 29  GLU C CA  1 
ATOM   790  C  C   . GLU C 1 30 ? -13.260 5.783   24.743 1.00 22.91  ? 29  GLU C C   1 
ATOM   791  O  O   . GLU C 1 30 ? -14.127 5.754   25.607 1.00 23.89  ? 29  GLU C O   1 
ATOM   792  C  CB  . GLU C 1 30 ? -13.581 4.302   22.814 1.00 24.65  ? 29  GLU C CB  1 
ATOM   793  C  CG  . GLU C 1 30 ? -14.103 3.995   21.430 1.00 29.51  ? 29  GLU C CG  1 
ATOM   794  C  CD  . GLU C 1 30 ? -15.590 4.179   21.248 1.00 35.38  ? 29  GLU C CD  1 
ATOM   795  O  OE1 . GLU C 1 30 ? -16.390 4.152   22.231 1.00 38.53  ? 29  GLU C OE1 1 
ATOM   796  O  OE2 . GLU C 1 30 ? -15.873 4.321   20.047 1.00 39.95  ? 29  GLU C OE2 1 
ATOM   797  N  N   . LEU C 1 31 ? -11.963 5.813   25.069 1.00 20.12  ? 30  LEU C N   1 
ATOM   798  C  CA  . LEU C 1 31 ? -11.525 5.882   26.445 1.00 21.10  ? 30  LEU C CA  1 
ATOM   799  C  C   . LEU C 1 31 ? -12.024 7.175   27.098 1.00 20.14  ? 30  LEU C C   1 
ATOM   800  O  O   . LEU C 1 31 ? -12.411 7.165   28.246 1.00 21.18  ? 30  LEU C O   1 
ATOM   801  C  CB  . LEU C 1 31 ? -10.009 5.823   26.508 1.00 23.52  ? 30  LEU C CB  1 
ATOM   802  C  CG  . LEU C 1 31 ? -9.428  4.477   26.092 1.00 26.46  ? 30  LEU C CG  1 
ATOM   803  C  CD1 . LEU C 1 31 ? -7.931  4.624   25.829 1.00 29.88  ? 30  LEU C CD1 1 
ATOM   804  C  CD2 . LEU C 1 31 ? -9.731  3.505   27.196 1.00 27.65  ? 30  LEU C CD2 1 
ATOM   805  N  N   . ALA C 1 32 ? -11.911 8.282   26.362 1.00 21.93  ? 31  ALA C N   1 
ATOM   806  C  CA  . ALA C 1 32 ? -12.385 9.535   26.929 1.00 23.74  ? 31  ALA C CA  1 
ATOM   807  C  C   . ALA C 1 32 ? -13.859 9.447   27.260 1.00 22.62  ? 31  ALA C C   1 
ATOM   808  O  O   . ALA C 1 32 ? -14.277 9.991   28.276 1.00 23.41  ? 31  ALA C O   1 
ATOM   809  C  CB  . ALA C 1 32 ? -12.110 10.701  25.997 1.00 24.09  ? 31  ALA C CB  1 
ATOM   810  N  N   . ALA C 1 33 ? -14.645 8.814   26.389 1.00 21.42  ? 32  ALA C N   1 
ATOM   811  C  CA  . ALA C 1 33 ? -16.086 8.698   26.597 1.00 24.15  ? 32  ALA C CA  1 
ATOM   812  C  C   . ALA C 1 33 ? -16.417 7.776   27.767 1.00 24.70  ? 32  ALA C C   1 
ATOM   813  O  O   . ALA C 1 33 ? -17.353 8.048   28.533 1.00 25.04  ? 32  ALA C O   1 
ATOM   814  C  CB  . ALA C 1 33 ? -16.686 8.284   25.289 1.00 24.18  ? 32  ALA C CB  1 
ATOM   815  N  N   . ILE C 1 34 ? -15.616 6.725   27.967 1.00 22.47  ? 33  ILE C N   1 
ATOM   816  C  CA  . ILE C 1 34 ? -15.785 5.861   29.112 1.00 23.66  ? 33  ILE C CA  1 
ATOM   817  C  C   . ILE C 1 34 ? -15.520 6.633   30.394 1.00 23.87  ? 33  ILE C C   1 
ATOM   818  O  O   . ILE C 1 34 ? -16.294 6.539   31.345 1.00 26.12  ? 33  ILE C O   1 
ATOM   819  C  CB  . ILE C 1 34 ? -14.897 4.619   28.971 1.00 23.43  ? 33  ILE C CB  1 
ATOM   820  C  CG1 . ILE C 1 34 ? -15.403 3.736   27.849 1.00 25.15  ? 33  ILE C CG1 1 
ATOM   821  C  CG2 . ILE C 1 34 ? -14.797 3.897   30.307 1.00 23.72  ? 33  ILE C CG2 1 
ATOM   822  C  CD1 . ILE C 1 34 ? -14.397 2.718   27.326 1.00 23.78  ? 33  ILE C CD1 1 
ATOM   823  N  N   . LYS C 1 35 ? -14.406 7.361   30.406 1.00 22.20  ? 34  LYS C N   1 
ATOM   824  C  CA  . LYS C 1 35 ? -14.011 8.127   31.574 1.00 24.27  ? 34  LYS C CA  1 
ATOM   825  C  C   . LYS C 1 35 ? -15.029 9.223   31.874 1.00 25.56  ? 34  LYS C C   1 
ATOM   826  O  O   . LYS C 1 35 ? -15.290 9.498   33.053 1.00 28.76  ? 34  LYS C O   1 
ATOM   827  C  CB  . LYS C 1 35 ? -12.615 8.694   31.334 1.00 26.26  ? 34  LYS C CB  1 
ATOM   828  C  CG  . LYS C 1 35 ? -11.486 7.672   31.341 1.00 33.62  ? 34  LYS C CG  1 
ATOM   829  C  CD  . LYS C 1 35 ? -11.180 7.137   32.725 1.00 39.83  ? 34  LYS C CD  1 
ATOM   830  C  CE  . LYS C 1 35 ? -9.713  6.931   32.922 1.00 46.54  ? 34  LYS C CE  1 
ATOM   831  N  NZ  . LYS C 1 35 ? -9.411  6.561   34.308 1.00 52.50  ? 34  LYS C NZ  1 
ATOM   832  N  N   . TRP C 1 36 ? -15.640 9.811   30.841 1.00 25.13  ? 35  TRP C N   1 
ATOM   833  C  CA  . TRP C 1 36 ? -16.634 10.865  31.002 1.00 26.03  ? 35  TRP C CA  1 
ATOM   834  C  C   . TRP C 1 36 ? -17.834 10.372  31.819 1.00 29.19  ? 35  TRP C C   1 
ATOM   835  O  O   . TRP C 1 36 ? -18.389 11.102  32.667 1.00 30.55  ? 35  TRP C O   1 
ATOM   836  C  CB  . TRP C 1 36 ? -17.089 11.370  29.622 1.00 27.31  ? 35  TRP C CB  1 
ATOM   837  C  CG  . TRP C 1 36 ? -18.001 12.563  29.697 1.00 28.03  ? 35  TRP C CG  1 
ATOM   838  C  CD1 . TRP C 1 36 ? -19.360 12.553  29.606 1.00 32.76  ? 35  TRP C CD1 1 
ATOM   839  C  CD2 . TRP C 1 36 ? -17.615 13.933  29.941 1.00 26.22  ? 35  TRP C CD2 1 
ATOM   840  N  NE1 . TRP C 1 36 ? -19.852 13.822  29.778 1.00 28.71  ? 35  TRP C NE1 1 
ATOM   841  C  CE2 . TRP C 1 36 ? -18.802 14.695  29.937 1.00 27.89  ? 35  TRP C CE2 1 
ATOM   842  C  CE3 . TRP C 1 36 ? -16.381 14.578  30.076 1.00 29.18  ? 35  TRP C CE3 1 
ATOM   843  C  CZ2 . TRP C 1 36 ? -18.782 16.076  30.123 1.00 27.24  ? 35  TRP C CZ2 1 
ATOM   844  C  CZ3 . TRP C 1 36 ? -16.370 15.947  30.225 1.00 31.80  ? 35  TRP C CZ3 1 
ATOM   845  C  CH2 . TRP C 1 36 ? -17.554 16.680  30.230 1.00 29.52  ? 35  TRP C CH2 1 
ATOM   846  N  N   . GLU C 1 37 ? -18.270 9.149   31.523 1.00 30.00  ? 36  GLU C N   1 
ATOM   847  C  CA  . GLU C 1 37 ? -19.465 8.595   32.158 1.00 35.52  ? 36  GLU C CA  1 
ATOM   848  C  C   . GLU C 1 37 ? -19.113 8.007   33.524 1.00 37.04  ? 36  GLU C C   1 
ATOM   849  O  O   . GLU C 1 37 ? -20.002 7.586   34.264 1.00 45.71  ? 36  GLU C O   1 
ATOM   850  C  CB  . GLU C 1 37 ? -20.141 7.491   31.348 1.00 42.90  ? 36  GLU C CB  1 
ATOM   851  C  CG  . GLU C 1 37 ? -20.551 7.852   29.925 1.00 46.28  ? 36  GLU C CG  1 
ATOM   852  C  CD  . GLU C 1 37 ? -20.814 6.623   29.048 1.00 58.44  ? 36  GLU C CD  1 
ATOM   853  O  OE1 . GLU C 1 37 ? -20.705 5.457   29.522 1.00 64.50  ? 36  GLU C OE1 1 
ATOM   854  O  OE2 . GLU C 1 37 ? -21.122 6.827   27.853 1.00 54.96  ? 36  GLU C OE2 1 
ATOM   855  N  N   . GLY C 1 38 ? -17.823 7.960   33.866 1.00 38.37  ? 37  GLY C N   1 
ATOM   856  C  CA  . GLY C 1 38 ? -17.386 7.536   35.180 1.00 37.65  ? 37  GLY C CA  1 
ATOM   857  C  C   . GLY C 1 38 ? -17.878 6.136   35.501 1.00 45.38  ? 37  GLY C C   1 
ATOM   858  O  O   . GLY C 1 38 ? -17.216 5.510   36.347 1.00 52.04  ? 37  GLY C O   1 
ATOM   859  N  N   . GLY D 1 2  ? 23.441  -6.091  0.707  1.00 163.98 ? 1   GLY D N   1 
ATOM   860  C  CA  . GLY D 1 2  ? 22.723  -7.031  -0.177 1.00 162.98 ? 1   GLY D CA  1 
ATOM   861  C  C   . GLY D 1 2  ? 21.639  -7.795  0.582  1.00 159.07 ? 1   GLY D C   1 
ATOM   862  O  O   . GLY D 1 2  ? 20.490  -7.360  0.640  1.00 159.31 ? 1   GLY D O   1 
ATOM   863  N  N   . LEU D 1 3  ? 22.021  -8.959  1.119  1.00 151.65 ? 2   LEU D N   1 
ATOM   864  C  CA  . LEU D 1 3  ? 21.277  -9.626  2.176  1.00 137.02 ? 2   LEU D CA  1 
ATOM   865  C  C   . LEU D 1 3  ? 22.225  -9.780  3.365  1.00 136.61 ? 2   LEU D C   1 
ATOM   866  O  O   . LEU D 1 3  ? 22.493  -10.887 3.828  1.00 142.61 ? 2   LEU D O   1 
ATOM   867  C  CB  . LEU D 1 3  ? 20.657  -10.951 1.718  1.00 127.83 ? 2   LEU D CB  1 
ATOM   868  C  CG  . LEU D 1 3  ? 19.904  -11.787 2.762  1.00 125.60 ? 2   LEU D CG  1 
ATOM   869  C  CD1 . LEU D 1 3  ? 18.674  -11.101 3.340  1.00 120.42 ? 2   LEU D CD1 1 
ATOM   870  C  CD2 . LEU D 1 3  ? 19.516  -13.127 2.148  1.00 123.53 ? 2   LEU D CD2 1 
ATOM   871  N  N   . ALA D 1 4  ? 22.725  -8.629  3.839  1.00 129.27 ? 3   ALA D N   1 
ATOM   872  C  CA  . ALA D 1 4  ? 23.695  -8.557  4.924  1.00 121.85 ? 3   ALA D CA  1 
ATOM   873  C  C   . ALA D 1 4  ? 23.612  -7.196  5.618  1.00 111.62 ? 3   ALA D C   1 
ATOM   874  O  O   . ALA D 1 4  ? 23.507  -7.130  6.844  1.00 104.57 ? 3   ALA D O   1 
ATOM   875  C  CB  . ALA D 1 4  ? 25.088  -8.817  4.390  1.00 119.90 ? 3   ALA D CB  1 
ATOM   876  N  N   . ALA D 1 5  ? 23.673  -6.123  4.812  1.00 100.42 ? 4   ALA D N   1 
ATOM   877  C  CA  . ALA D 1 5  ? 23.602  -4.746  5.282  1.00 86.97  ? 4   ALA D CA  1 
ATOM   878  C  C   . ALA D 1 5  ? 22.160  -4.343  5.596  1.00 81.87  ? 4   ALA D C   1 
ATOM   879  O  O   . ALA D 1 5  ? 21.925  -3.574  6.527  1.00 80.81  ? 4   ALA D O   1 
ATOM   880  C  CB  . ALA D 1 5  ? 24.213  -3.832  4.238  1.00 78.18  ? 4   ALA D CB  1 
ATOM   881  N  N   . ILE D 1 6  ? 21.217  -4.891  4.822  1.00 78.04  ? 5   ILE D N   1 
ATOM   882  C  CA  . ILE D 1 6  ? 19.761  -4.584  4.936  1.00 76.23  ? 5   ILE D CA  1 
ATOM   883  C  C   . ILE D 1 6  ? 19.206  -5.043  6.293  1.00 69.61  ? 5   ILE D C   1 
ATOM   884  O  O   . ILE D 1 6  ? 18.151  -4.550  6.711  1.00 45.09  ? 5   ILE D O   1 
ATOM   885  C  CB  . ILE D 1 6  ? 19.046  -5.296  3.768  1.00 79.95  ? 5   ILE D CB  1 
ATOM   886  C  CG1 . ILE D 1 6  ? 19.588  -4.825  2.421  1.00 81.06  ? 5   ILE D CG1 1 
ATOM   887  C  CG2 . ILE D 1 6  ? 17.524  -5.157  3.841  1.00 80.69  ? 5   ILE D CG2 1 
ATOM   888  C  CD1 . ILE D 1 6  ? 19.937  -3.348  2.362  1.00 87.76  ? 5   ILE D CD1 1 
ATOM   889  N  N   . GLU D 1 7  ? 19.890  -5.996  6.924  1.00 74.90  ? 6   GLU D N   1 
ATOM   890  C  CA  . GLU D 1 7  ? 19.412  -6.535  8.220  1.00 70.28  ? 6   GLU D CA  1 
ATOM   891  C  C   . GLU D 1 7  ? 19.449  -5.402  9.239  1.00 63.82  ? 6   GLU D C   1 
ATOM   892  O  O   . GLU D 1 7  ? 18.379  -4.985  9.682  1.00 55.34  ? 6   GLU D O   1 
ATOM   893  C  CB  . GLU D 1 7  ? 20.309  -7.633  8.782  1.00 71.51  ? 6   GLU D CB  1 
ATOM   894  C  CG  . GLU D 1 7  ? 20.798  -8.647  7.755  1.00 73.49  ? 6   GLU D CG  1 
ATOM   895  C  CD  . GLU D 1 7  ? 21.821  -9.583  8.381  1.00 74.63  ? 6   GLU D CD  1 
ATOM   896  O  OE1 . GLU D 1 7  ? 21.934  -9.573  9.626  1.00 74.97  ? 6   GLU D OE1 1 
ATOM   897  O  OE2 . GLU D 1 7  ? 22.506  -10.315 7.636  1.00 75.15  ? 6   GLU D OE2 1 
ATOM   898  N  N   . GLN D 1 8  ? 20.651  -4.931  9.575  1.00 61.46  ? 7   GLN D N   1 
ATOM   899  C  CA  . GLN D 1 8  ? 20.773  -3.910  10.644 1.00 58.92  ? 7   GLN D CA  1 
ATOM   900  C  C   . GLN D 1 8  ? 19.945  -2.718  10.193 1.00 49.15  ? 7   GLN D C   1 
ATOM   901  O  O   . GLN D 1 8  ? 19.454  -1.978  11.037 1.00 39.82  ? 7   GLN D O   1 
ATOM   902  C  CB  . GLN D 1 8  ? 22.257  -3.647  10.907 1.00 62.60  ? 7   GLN D CB  1 
ATOM   903  C  CG  . GLN D 1 8  ? 23.134  -3.662  9.662  1.00 66.50  ? 7   GLN D CG  1 
ATOM   904  C  CD  . GLN D 1 8  ? 24.533  -3.149  9.921  1.00 65.29  ? 7   GLN D CD  1 
ATOM   905  O  OE1 . GLN D 1 8  ? 24.732  -2.009  10.354 1.00 64.29  ? 7   GLN D OE1 1 
ATOM   906  N  NE2 . GLN D 1 8  ? 25.520  -3.993  9.665  1.00 61.68  ? 7   GLN D NE2 1 
ATOM   907  N  N   . LYS D 1 9  ? 19.762  -2.619  8.881  1.00 47.97  ? 8   LYS D N   1 
ATOM   908  C  CA  . LYS D 1 9  ? 18.971  -1.495  8.324  1.00 46.31  ? 8   LYS D CA  1 
ATOM   909  C  C   . LYS D 1 9  ? 17.536  -1.534  8.871  1.00 42.66  ? 8   LYS D C   1 
ATOM   910  O  O   . LYS D 1 9  ? 17.054  -0.471  9.283  1.00 38.67  ? 8   LYS D O   1 
ATOM   911  C  CB  . LYS D 1 9  ? 19.005  -1.571  6.799  1.00 47.93  ? 8   LYS D CB  1 
ATOM   912  C  CG  . LYS D 1 9  ? 19.939  -0.507  6.239  1.00 51.86  ? 8   LYS D CG  1 
ATOM   913  C  CD  . LYS D 1 9  ? 20.777  -0.926  5.040  1.00 54.61  ? 8   LYS D CD  1 
ATOM   914  C  CE  . LYS D 1 9  ? 22.190  -0.447  5.102  1.00 60.88  ? 8   LYS D CE  1 
ATOM   915  N  NZ  . LYS D 1 9  ? 22.907  -0.742  3.858  1.00 60.09  ? 8   LYS D NZ  1 
ATOM   916  N  N   . HIS D 1 10 ? 16.925  -2.723  8.922  1.00 36.05  ? 9   HIS D N   1 
ATOM   917  C  CA  . HIS D 1 10 ? 15.524  -2.849  9.331  1.00 26.81  ? 9   HIS D CA  1 
ATOM   918  C  C   . HIS D 1 10 ? 15.401  -3.471  10.728 1.00 26.42  ? 9   HIS D C   1 
ATOM   919  O  O   . HIS D 1 10 ? 14.292  -3.702  11.212 1.00 24.41  ? 9   HIS D O   1 
ATOM   920  C  CB  . HIS D 1 10 ? 14.693  -3.665  8.342  1.00 28.18  ? 9   HIS D CB  1 
ATOM   921  C  CG  . HIS D 1 10 ? 14.465  -2.997  7.020  1.00 26.73  ? 9   HIS D CG  1 
ATOM   922  N  ND1 . HIS D 1 10 ? 15.068  -3.378  5.842  1.00 30.65  ? 9   HIS D ND1 1 
ATOM   923  C  CD2 . HIS D 1 10 ? 13.669  -1.971  6.720  1.00 28.60  ? 9   HIS D CD2 1 
ATOM   924  C  CE1 . HIS D 1 10 ? 14.660  -2.575  4.869  1.00 29.28  ? 9   HIS D CE1 1 
ATOM   925  N  NE2 . HIS D 1 10 ? 13.805  -1.717  5.390  1.00 26.20  ? 9   HIS D NE2 1 
ATOM   926  N  N   . ALA D 1 11 ? 16.516  -3.607  11.442 1.00 30.03  ? 10  ALA D N   1 
ATOM   927  C  CA  . ALA D 1 11 ? 16.511  -4.173  12.794 1.00 30.25  ? 10  ALA D CA  1 
ATOM   928  C  C   . ALA D 1 11 ? 15.785  -3.309  13.816 1.00 28.67  ? 10  ALA D C   1 
ATOM   929  O  O   . ALA D 1 11 ? 15.081  -3.835  14.686 1.00 29.97  ? 10  ALA D O   1 
ATOM   930  C  CB  . ALA D 1 11 ? 17.947  -4.362  13.261 1.00 30.72  ? 10  ALA D CB  1 
ATOM   931  N  N   . ALA D 1 12 ? 15.981  -1.993  13.781 1.00 25.84  ? 11  ALA D N   1 
ATOM   932  C  CA  . ALA D 1 12 ? 15.322  -1.096  14.689 1.00 25.76  ? 11  ALA D CA  1 
ATOM   933  C  C   . ALA D 1 12 ? 13.813  -1.205  14.483 1.00 22.92  ? 11  ALA D C   1 
ATOM   934  O  O   . ALA D 1 12 ? 13.075  -1.221  15.440 1.00 25.47  ? 11  ALA D O   1 
ATOM   935  C  CB  . ALA D 1 12 ? 15.808  0.323   14.536 1.00 28.19  ? 11  ALA D CB  1 
ATOM   936  N  N   . ILE D 1 13 ? 13.381  -1.336  13.227 1.00 23.07  ? 12  ILE D N   1 
ATOM   937  C  CA  . ILE D 1 13 ? 11.952  -1.404  12.972 1.00 20.59  ? 12  ILE D CA  1 
ATOM   938  C  C   . ILE D 1 13 ? 11.406  -2.740  13.475 1.00 20.51  ? 12  ILE D C   1 
ATOM   939  O  O   . ILE D 1 13 ? 10.318  -2.773  14.057 1.00 20.47  ? 12  ILE D O   1 
ATOM   940  C  CB  . ILE D 1 13 ? 11.709  -1.191  11.477 1.00 20.58  ? 12  ILE D CB  1 
ATOM   941  C  CG1 . ILE D 1 13 ? 11.903  0.256   11.072 1.00 22.57  ? 12  ILE D CG1 1 
ATOM   942  C  CG2 . ILE D 1 13 ? 10.344  -1.697  11.041 1.00 20.30  ? 12  ILE D CG2 1 
ATOM   943  C  CD1 . ILE D 1 13 ? 12.196  0.462   9.603  1.00 23.29  ? 12  ILE D CD1 1 
ATOM   944  N  N   . LYS D 1 14 ? 12.127  -3.850  13.213 1.00 20.51  ? 13  LYS D N   1 
ATOM   945  C  CA  . LYS D 1 14 ? 11.672  -5.148  13.702 1.00 21.22  ? 13  LYS D CA  1 
ATOM   946  C  C   . LYS D 1 14 ? 11.459  -5.102  15.221 1.00 21.60  ? 13  LYS D C   1 
ATOM   947  O  O   . LYS D 1 14 ? 10.470  -5.639  15.783 1.00 21.30  ? 13  LYS D O   1 
ATOM   948  C  CB  . LYS D 1 14 ? 12.666  -6.283  13.427 1.00 26.60  ? 13  LYS D CB  1 
ATOM   949  C  CG  . LYS D 1 14 ? 12.158  -7.676  13.836 1.00 30.90  ? 13  LYS D CG  1 
ATOM   950  C  CD  . LYS D 1 14 ? 10.777  -8.106  13.318 1.00 38.02  ? 13  LYS D CD  1 
ATOM   951  C  CE  . LYS D 1 14 ? 10.293  -9.534  13.618 1.00 39.37  ? 13  LYS D CE  1 
ATOM   952  N  NZ  . LYS D 1 14 ? 10.244  -9.980  15.029 1.00 37.77  ? 13  LYS D NZ  1 
ATOM   953  N  N   . GLN D 1 15 ? 12.409  -4.487  15.936 1.00 21.82  ? 14  GLN D N   1 
ATOM   954  C  CA  . GLN D 1 15 ? 12.343  -4.458  17.382 1.00 25.83  ? 14  GLN D CA  1 
ATOM   955  C  C   . GLN D 1 15 ? 11.160  -3.623  17.860 1.00 22.19  ? 14  GLN D C   1 
ATOM   956  O  O   . GLN D 1 15 ? 10.480  -3.978  18.831 1.00 23.09  ? 14  GLN D O   1 
ATOM   957  C  CB  . GLN D 1 15 ? 13.684  -3.953  17.908 1.00 29.23  ? 14  GLN D CB  1 
ATOM   958  C  CG  . GLN D 1 15 ? 13.769  -3.964  19.424 1.00 31.47  ? 14  GLN D CG  1 
ATOM   959  C  CD  . GLN D 1 15 ? 15.176  -3.627  19.863 1.00 36.90  ? 14  GLN D CD  1 
ATOM   960  O  OE1 . GLN D 1 15 ? 15.973  -4.512  20.187 1.00 52.71  ? 14  GLN D OE1 1 
ATOM   961  N  NE2 . GLN D 1 15 ? 15.505  -2.358  19.748 1.00 39.73  ? 14  GLN D NE2 1 
ATOM   962  N  N   . GLU D 1 16 ? 10.885  -2.500  17.196 1.00 20.41  ? 15  GLU D N   1 
ATOM   963  C  CA  . GLU D 1 16 ? 9.744   -1.670  17.550 1.00 21.62  ? 15  GLU D CA  1 
ATOM   964  C  C   . GLU D 1 16 ? 8.406   -2.405  17.297 1.00 19.79  ? 15  GLU D C   1 
ATOM   965  O  O   . GLU D 1 16 ? 7.466   -2.248  18.067 1.00 20.46  ? 15  GLU D O   1 
ATOM   966  C  CB  . GLU D 1 16 ? 9.643   -0.300  16.886 1.00 24.12  ? 15  GLU D CB  1 
ATOM   967  C  CG  . GLU D 1 16 ? 10.785  0.666   17.192 1.00 27.97  ? 15  GLU D CG  1 
ATOM   968  C  CD  . GLU D 1 16 ? 10.961  0.987   18.660 1.00 29.73  ? 15  GLU D CD  1 
ATOM   969  O  OE1 . GLU D 1 16 ? 9.991   1.516   19.267 1.00 32.26  ? 15  GLU D OE1 1 
ATOM   970  O  OE2 . GLU D 1 16 ? 12.087  0.725   19.145 1.00 40.88  ? 15  GLU D OE2 1 
ATOM   971  N  N   . LEU D 1 17 ? 8.325   -3.114  16.180 1.00 19.61  ? 16  LEU D N   1 
ATOM   972  C  CA  . LEU D 1 17 ? 7.132   -3.898  15.854 1.00 17.98  ? 16  LEU D CA  1 
ATOM   973  C  C   . LEU D 1 17 ? 6.892   -4.891  16.974 1.00 19.16  ? 16  LEU D C   1 
ATOM   974  O  O   . LEU D 1 17 ? 5.767   -5.095  17.429 1.00 19.43  ? 16  LEU D O   1 
ATOM   975  C  CB  . LEU D 1 17 ? 7.307   -4.588  14.512 1.00 18.50  ? 16  LEU D CB  1 
ATOM   976  C  CG  . LEU D 1 17 ? 7.252   -3.689  13.278 1.00 17.69  ? 16  LEU D CG  1 
ATOM   977  C  CD1 . LEU D 1 17 ? 7.714   -4.460  12.038 1.00 20.84  ? 16  LEU D CD1 1 
ATOM   978  C  CD2 . LEU D 1 17 ? 5.896   -3.055  13.037 1.00 20.21  ? 16  LEU D CD2 1 
ATOM   979  N  N   . ALA D 1 18 ? 7.952   -5.568  17.404 1.00 19.14  ? 17  ALA D N   1 
ATOM   980  C  CA  . ALA D 1 18 ? 7.765   -6.577  18.425 1.00 20.64  ? 17  ALA D CA  1 
ATOM   981  C  C   . ALA D 1 18 ? 7.311   -5.942  19.747 1.00 19.07  ? 17  ALA D C   1 
ATOM   982  O  O   . ALA D 1 18 ? 6.519   -6.534  20.490 1.00 20.11  ? 17  ALA D O   1 
ATOM   983  C  CB  . ALA D 1 18 ? 9.019   -7.387  18.643 1.00 22.98  ? 17  ALA D CB  1 
ATOM   984  N  N   . ALA D 1 19 ? 7.861   -4.759  20.091 1.00 18.59  ? 18  ALA D N   1 
ATOM   985  C  CA  . ALA D 1 19 ? 7.460   -4.031  21.267 1.00 18.57  ? 18  ALA D CA  1 
ATOM   986  C  C   . ALA D 1 19 ? 5.987   -3.609  21.187 1.00 18.51  ? 18  ALA D C   1 
ATOM   987  O  O   . ALA D 1 19 ? 5.260   -3.656  22.183 1.00 20.26  ? 18  ALA D O   1 
ATOM   988  C  CB  . ALA D 1 19 ? 8.397   -2.855  21.550 1.00 20.31  ? 18  ALA D CB  1 
ATOM   989  N  N   . ILE D 1 20 ? 5.530   -3.199  19.989 1.00 17.97  ? 19  ILE D N   1 
ATOM   990  C  CA  . ILE D 1 20 ? 4.126   -2.832  19.777 1.00 18.29  ? 19  ILE D CA  1 
ATOM   991  C  C   . ILE D 1 20 ? 3.245   -4.083  19.999 1.00 17.32  ? 19  ILE D C   1 
ATOM   992  O  O   . ILE D 1 20 ? 2.240   -4.011  20.703 1.00 18.34  ? 19  ILE D O   1 
ATOM   993  C  CB  . ILE D 1 20 ? 3.924   -2.218  18.393 1.00 18.23  ? 19  ILE D CB  1 
ATOM   994  C  CG1 . ILE D 1 20 ? 4.515   -0.809  18.326 1.00 19.52  ? 19  ILE D CG1 1 
ATOM   995  C  CG2 . ILE D 1 20 ? 2.446   -2.206  17.990 1.00 19.21  ? 19  ILE D CG2 1 
ATOM   996  C  CD1 . ILE D 1 20 ? 4.668   -0.269  16.927 1.00 19.80  ? 19  ILE D CD1 1 
ATOM   997  N  N   . LYS D 1 21 ? 3.666   -5.206  19.402 1.00 18.03  ? 20  LYS D N   1 
ATOM   998  C  CA  . LYS D 1 21 ? 2.876   -6.431  19.566 1.00 19.56  ? 20  LYS D CA  1 
ATOM   999  C  C   . LYS D 1 21 ? 2.771   -6.803  21.040 1.00 19.22  ? 20  LYS D C   1 
ATOM   1000 O  O   . LYS D 1 21 ? 1.715   -7.320  21.462 1.00 20.44  ? 20  LYS D O   1 
ATOM   1001 C  CB  . LYS D 1 21 ? 3.433   -7.597  18.755 1.00 20.35  ? 20  LYS D CB  1 
ATOM   1002 C  CG  . LYS D 1 21 ? 3.389   -7.475  17.234 1.00 27.77  ? 20  LYS D CG  1 
ATOM   1003 C  CD  . LYS D 1 21 ? 2.052   -7.454  16.527 1.00 31.38  ? 20  LYS D CD  1 
ATOM   1004 C  CE  . LYS D 1 21 ? 2.215   -7.588  14.998 1.00 27.99  ? 20  LYS D CE  1 
ATOM   1005 N  NZ  . LYS D 1 21 ? 2.965   -8.718  14.386 1.00 31.20  ? 20  LYS D NZ  1 
ATOM   1006 N  N   . GLN D 1 22 ? 3.863   -6.599  21.838 1.00 18.42  ? 21  GLN D N   1 
ATOM   1007 C  CA  . GLN D 1 22 ? 3.813   -6.884  23.273 1.00 22.11  ? 21  GLN D CA  1 
ATOM   1008 C  C   . GLN D 1 22 ? 2.827   -5.975  24.020 1.00 19.89  ? 21  GLN D C   1 
ATOM   1009 O  O   . GLN D 1 22 ? 2.057   -6.377  24.887 1.00 21.69  ? 21  GLN D O   1 
ATOM   1010 C  CB  . GLN D 1 22 ? 5.213   -6.739  23.859 1.00 25.60  ? 21  GLN D CB  1 
ATOM   1011 C  CG  . GLN D 1 22 ? 5.235   -7.009  25.354 1.00 30.48  ? 21  GLN D CG  1 
ATOM   1012 C  CD  . GLN D 1 22 ? 4.522   -8.289  25.749 1.00 36.84  ? 21  GLN D CD  1 
ATOM   1013 O  OE1 . GLN D 1 22 ? 4.601   -9.313  25.055 1.00 47.45  ? 21  GLN D OE1 1 
ATOM   1014 N  NE2 . GLN D 1 22 ? 3.747   -8.220  26.828 1.00 46.86  ? 21  GLN D NE2 1 
ATOM   1015 N  N   . GLU D 1 23 ? 2.796   -4.693  23.656 1.00 18.82  ? 22  GLU D N   1 
ATOM   1016 C  CA  . GLU D 1 23 ? 1.847   -3.794  24.276 1.00 18.92  ? 22  GLU D CA  1 
ATOM   1017 C  C   . GLU D 1 23 ? 0.409   -4.153  23.899 1.00 18.74  ? 22  GLU D C   1 
ATOM   1018 O  O   . GLU D 1 23 ? -0.510  -3.988  24.701 1.00 20.28  ? 22  GLU D O   1 
ATOM   1019 C  CB  . GLU D 1 23 ? 2.037   -2.304  23.955 1.00 23.32  ? 22  GLU D CB  1 
ATOM   1020 C  CG  . GLU D 1 23 ? 3.323   -1.694  24.493 1.00 27.23  ? 22  GLU D CG  1 
ATOM   1021 C  CD  . GLU D 1 23 ? 3.456   -1.922  25.995 1.00 29.46  ? 22  GLU D CD  1 
ATOM   1022 O  OE1 . GLU D 1 23 ? 4.300   -2.731  26.367 1.00 30.36  ? 22  GLU D OE1 1 
ATOM   1023 O  OE2 . GLU D 1 23 ? 2.677   -1.423  26.792 1.00 28.27  ? 22  GLU D OE2 1 
ATOM   1024 N  N   . LEU D 1 24 ? 0.175   -4.591  22.665 1.00 18.32  ? 23  LEU D N   1 
ATOM   1025 C  CA  . LEU D 1 24 ? -1.143  -5.076  22.295 1.00 19.86  ? 23  LEU D CA  1 
ATOM   1026 C  C   . LEU D 1 24 ? -1.555  -6.260  23.163 1.00 16.58  ? 23  LEU D C   1 
ATOM   1027 O  O   . LEU D 1 24 ? -2.696  -6.320  23.604 1.00 19.84  ? 23  LEU D O   1 
ATOM   1028 C  CB  . LEU D 1 24 ? -1.193  -5.468  20.835 1.00 20.72  ? 23  LEU D CB  1 
ATOM   1029 C  CG  . LEU D 1 24 ? -1.067  -4.308  19.843 1.00 20.88  ? 23  LEU D CG  1 
ATOM   1030 C  CD1 . LEU D 1 24 ? -0.850  -4.866  18.466 1.00 21.06  ? 23  LEU D CD1 1 
ATOM   1031 C  CD2 . LEU D 1 24 ? -2.258  -3.376  19.891 1.00 23.87  ? 23  LEU D CD2 1 
ATOM   1032 N  N   . ALA D 1 25 ? -0.624  -7.203  23.370 1.00 18.44  ? 24  ALA D N   1 
ATOM   1033 C  CA  . ALA D 1 25 ? -0.953  -8.343  24.225 1.00 19.76  ? 24  ALA D CA  1 
ATOM   1034 C  C   . ALA D 1 25 ? -1.325  -7.842  25.615 1.00 20.03  ? 24  ALA D C   1 
ATOM   1035 O  O   . ALA D 1 25 ? -2.233  -8.357  26.253 1.00 21.76  ? 24  ALA D O   1 
ATOM   1036 C  CB  . ALA D 1 25 ? 0.216   -9.294  24.260 1.00 22.72  ? 24  ALA D CB  1 
ATOM   1037 N  N   . ALA D 1 26 ? -0.571  -6.842  26.120 1.00 19.77  ? 25  ALA D N   1 
ATOM   1038 C  CA  . ALA D 1 26 ? -0.796  -6.308  27.444 1.00 21.33  ? 25  ALA D CA  1 
ATOM   1039 C  C   . ALA D 1 26 ? -2.179  -5.663  27.510 1.00 19.66  ? 25  ALA D C   1 
ATOM   1040 O  O   . ALA D 1 26 ? -2.928  -5.840  28.471 1.00 21.89  ? 25  ALA D O   1 
ATOM   1041 C  CB  . ALA D 1 26 ? 0.309   -5.343  27.817 1.00 23.08  ? 25  ALA D CB  1 
ATOM   1042 N  N   . ILE D 1 27 ? -2.525  -4.876  26.495 1.00 30.00  ? 26  ILE D N   1 
ATOM   1043 C  CA  . ILE D 1 27 ? -3.866  -4.221  26.465 1.00 30.00  ? 26  ILE D CA  1 
ATOM   1044 C  C   . ILE D 1 27 ? -4.968  -5.298  26.493 1.00 30.00  ? 26  ILE D C   1 
ATOM   1045 O  O   . ILE D 1 27 ? -5.952  -5.140  27.215 1.00 30.00  ? 26  ILE D O   1 
ATOM   1046 C  CB  . ILE D 1 27 ? -3.988  -3.301  25.239 1.00 30.00  ? 26  ILE D CB  1 
ATOM   1047 C  CG1 . ILE D 1 27 ? -3.193  -2.015  25.435 1.00 30.00  ? 26  ILE D CG1 1 
ATOM   1048 C  CG2 . ILE D 1 27 ? -5.449  -3.011  24.898 1.00 30.00  ? 26  ILE D CG2 1 
ATOM   1049 C  CD1 . ILE D 1 27 ? -2.823  -1.321  24.139 1.00 30.00  ? 26  ILE D CD1 1 
ATOM   1050 N  N   . LYS D 1 28 ? -4.772  -6.348  25.714 1.00 18.74  ? 27  LYS D N   1 
ATOM   1051 C  CA  . LYS D 1 28 ? -5.793  -7.413  25.676 1.00 21.40  ? 27  LYS D CA  1 
ATOM   1052 C  C   . LYS D 1 28 ? -5.900  -8.069  27.065 1.00 19.19  ? 27  LYS D C   1 
ATOM   1053 O  O   . LYS D 1 28 ? -7.004  -8.476  27.423 1.00 21.06  ? 27  LYS D O   1 
ATOM   1054 C  CB  . LYS D 1 28 ? -5.456  -8.366  24.527 1.00 21.81  ? 27  LYS D CB  1 
ATOM   1055 C  CG  . LYS D 1 28 ? -5.791  -7.782  23.165 1.00 24.56  ? 27  LYS D CG  1 
ATOM   1056 C  CD  . LYS D 1 28 ? -4.953  -8.362  22.036 1.00 35.92  ? 27  LYS D CD  1 
ATOM   1057 C  CE  . LYS D 1 28 ? -5.418  -9.725  21.649 1.00 39.78  ? 27  LYS D CE  1 
ATOM   1058 N  NZ  . LYS D 1 28 ? -4.608  -10.288 20.564 1.00 37.63  ? 27  LYS D NZ  1 
ATOM   1059 N  N   . GLN D 1 29 ? -4.795  -8.142  27.802 1.00 19.77  ? 28  GLN D N   1 
ATOM   1060 C  CA  . GLN D 1 29 ? -4.880  -8.719  29.135 1.00 23.23  ? 28  GLN D CA  1 
ATOM   1061 C  C   . GLN D 1 29 ? -5.775  -7.856  30.031 1.00 22.75  ? 28  GLN D C   1 
ATOM   1062 O  O   . GLN D 1 29 ? -6.624  -8.355  30.792 1.00 24.24  ? 28  GLN D O   1 
ATOM   1063 C  CB  . GLN D 1 29 ? -3.469  -8.723  29.706 1.00 27.56  ? 28  GLN D CB  1 
ATOM   1064 C  CG  . GLN D 1 29 ? -3.203  -9.747  30.789 1.00 37.82  ? 28  GLN D CG  1 
ATOM   1065 C  CD  . GLN D 1 29 ? -1.722  -10.057 30.903 1.00 43.16  ? 28  GLN D CD  1 
ATOM   1066 O  OE1 . GLN D 1 29 ? -0.846  -9.318  30.421 1.00 45.81  ? 28  GLN D OE1 1 
ATOM   1067 N  NE2 . GLN D 1 29 ? -1.438  -11.185 31.527 1.00 48.33  ? 28  GLN D NE2 1 
ATOM   1068 N  N   . GLU D 1 30 ? -5.668  -6.530  29.891 1.00 20.64  ? 29  GLU D N   1 
ATOM   1069 C  CA  . GLU D 1 30 ? -6.471  -5.634  30.693 1.00 20.52  ? 29  GLU D CA  1 
ATOM   1070 C  C   . GLU D 1 30 ? -7.925  -5.743  30.280 1.00 20.95  ? 29  GLU D C   1 
ATOM   1071 O  O   . GLU D 1 30 ? -8.806  -5.694  31.125 1.00 23.89  ? 29  GLU D O   1 
ATOM   1072 C  CB  . GLU D 1 30 ? -6.039  -4.162  30.617 1.00 23.27  ? 29  GLU D CB  1 
ATOM   1073 C  CG  . GLU D 1 30 ? -4.611  -3.893  31.086 1.00 27.67  ? 29  GLU D CG  1 
ATOM   1074 C  CD  . GLU D 1 30 ? -4.306  -4.225  32.533 1.00 29.37  ? 29  GLU D CD  1 
ATOM   1075 O  OE1 . GLU D 1 30 ? -5.217  -4.103  33.376 1.00 33.92  ? 29  GLU D OE1 1 
ATOM   1076 O  OE2 . GLU D 1 30 ? -3.147  -4.610  32.773 1.00 33.44  ? 29  GLU D OE2 1 
ATOM   1077 N  N   . LEU D 1 31 ? -8.181  -5.803  28.970 1.00 19.56  ? 30  LEU D N   1 
ATOM   1078 C  CA  . LEU D 1 31 ? -9.539  -5.912  28.483 1.00 20.89  ? 30  LEU D CA  1 
ATOM   1079 C  C   . LEU D 1 31 ? -10.169 -7.203  28.990 1.00 20.38  ? 30  LEU D C   1 
ATOM   1080 O  O   . LEU D 1 31 ? -11.338 -7.158  29.361 1.00 20.72  ? 30  LEU D O   1 
ATOM   1081 C  CB  . LEU D 1 31 ? -9.612  -5.875  26.973 1.00 21.82  ? 30  LEU D CB  1 
ATOM   1082 C  CG  . LEU D 1 31 ? -9.307  -4.521  26.343 1.00 21.92  ? 30  LEU D CG  1 
ATOM   1083 C  CD1 . LEU D 1 31 ? -9.215  -4.695  24.871 1.00 25.55  ? 30  LEU D CD1 1 
ATOM   1084 C  CD2 . LEU D 1 31 ? -10.360 -3.519  26.722 1.00 24.03  ? 30  LEU D CD2 1 
ATOM   1085 N  N   . ALA D 1 32 ? -9.411  -8.302  29.001 1.00 20.52  ? 31  ALA D N   1 
ATOM   1086 C  CA  . ALA D 1 32 ? -9.998  -9.565  29.463 1.00 21.36  ? 31  ALA D CA  1 
ATOM   1087 C  C   . ALA D 1 32 ? -10.359 -9.463  30.933 1.00 22.46  ? 31  ALA D C   1 
ATOM   1088 O  O   . ALA D 1 32 ? -11.364 -10.009 31.388 1.00 22.55  ? 31  ALA D O   1 
ATOM   1089 C  CB  . ALA D 1 32 ? -9.036  -10.680 29.196 1.00 22.93  ? 31  ALA D CB  1 
ATOM   1090 N  N   . ALA D 1 33 ? -9.531  -8.744  31.702 1.00 20.67  ? 32  ALA D N   1 
ATOM   1091 C  CA  . ALA D 1 33 ? -9.809  -8.632  33.128 1.00 22.50  ? 32  ALA D CA  1 
ATOM   1092 C  C   . ALA D 1 33 ? -11.013 -7.727  33.400 1.00 22.99  ? 32  ALA D C   1 
ATOM   1093 O  O   . ALA D 1 33 ? -11.847 -8.035  34.280 1.00 24.39  ? 32  ALA D O   1 
ATOM   1094 C  CB  . ALA D 1 33 ? -8.560  -8.181  33.796 1.00 23.29  ? 32  ALA D CB  1 
ATOM   1095 N  N   . ILE D 1 34 ? -11.199 -6.667  32.602 1.00 22.91  ? 33  ILE D N   1 
ATOM   1096 C  CA  . ILE D 1 34 ? -12.384 -5.824  32.709 1.00 26.06  ? 33  ILE D CA  1 
ATOM   1097 C  C   . ILE D 1 34 ? -13.645 -6.635  32.408 1.00 26.42  ? 33  ILE D C   1 
ATOM   1098 O  O   . ILE D 1 34 ? -14.640 -6.605  33.142 1.00 27.24  ? 33  ILE D O   1 
ATOM   1099 C  CB  . ILE D 1 34 ? -12.245 -4.591  31.804 1.00 25.92  ? 33  ILE D CB  1 
ATOM   1100 C  CG1 . ILE D 1 34 ? -11.155 -3.697  32.327 1.00 24.09  ? 33  ILE D CG1 1 
ATOM   1101 C  CG2 . ILE D 1 34 ? -13.560 -3.840  31.662 1.00 26.39  ? 33  ILE D CG2 1 
ATOM   1102 C  CD1 . ILE D 1 34 ? -10.614 -2.702  31.331 1.00 23.21  ? 33  ILE D CD1 1 
ATOM   1103 N  N   . LYS D 1 35 ? -13.577 -7.420  31.340 1.00 23.08  ? 34  LYS D N   1 
ATOM   1104 C  CA  . LYS D 1 35 ? -14.725 -8.197  30.913 1.00 26.30  ? 34  LYS D CA  1 
ATOM   1105 C  C   . LYS D 1 35 ? -15.043 -9.252  31.961 1.00 26.27  ? 34  LYS D C   1 
ATOM   1106 O  O   . LYS D 1 35 ? -16.211 -9.562  32.204 1.00 28.03  ? 34  LYS D O   1 
ATOM   1107 C  CB  . LYS D 1 35 ? -14.457 -8.720  29.493 1.00 27.54  ? 34  LYS D CB  1 
ATOM   1108 C  CG  . LYS D 1 35 ? -14.615 -7.687  28.357 1.00 35.39  ? 34  LYS D CG  1 
ATOM   1109 C  CD  . LYS D 1 35 ? -14.877 -8.313  26.995 1.00 45.56  ? 34  LYS D CD  1 
ATOM   1110 C  CE  . LYS D 1 35 ? -14.787 -7.347  25.848 1.00 51.50  ? 34  LYS D CE  1 
ATOM   1111 N  NZ  . LYS D 1 35 ? -15.679 -6.190  25.973 1.00 56.60  ? 34  LYS D NZ  1 
ATOM   1112 N  N   . TRP D 1 36 ? -14.022 -9.805  32.603 1.00 24.36  ? 35  TRP D N   1 
ATOM   1113 C  CA  . TRP D 1 36 ? -14.200 -10.843 33.607 1.00 25.82  ? 35  TRP D CA  1 
ATOM   1114 C  C   . TRP D 1 36 ? -15.051 -10.345 34.770 1.00 28.73  ? 35  TRP D C   1 
ATOM   1115 O  O   . TRP D 1 36 ? -15.905 -11.093 35.268 1.00 30.19  ? 35  TRP D O   1 
ATOM   1116 C  CB  . TRP D 1 36 ? -12.839 -11.328 34.103 1.00 28.10  ? 35  TRP D CB  1 
ATOM   1117 C  CG  . TRP D 1 36 ? -12.956 -12.534 34.991 1.00 26.97  ? 35  TRP D CG  1 
ATOM   1118 C  CD1 . TRP D 1 36 ? -12.981 -12.513 36.355 1.00 31.14  ? 35  TRP D CD1 1 
ATOM   1119 C  CD2 . TRP D 1 36 ? -13.131 -13.915 34.619 1.00 25.64  ? 35  TRP D CD2 1 
ATOM   1120 N  NE1 . TRP D 1 36 ? -13.160 -13.771 36.859 1.00 28.57  ? 35  TRP D NE1 1 
ATOM   1121 C  CE2 . TRP D 1 36 ? -13.225 -14.660 35.816 1.00 27.03  ? 35  TRP D CE2 1 
ATOM   1122 C  CE3 . TRP D 1 36 ? -13.187 -14.600 33.400 1.00 25.67  ? 35  TRP D CE3 1 
ATOM   1123 C  CZ2 . TRP D 1 36 ? -13.408 -16.034 35.839 1.00 26.07  ? 35  TRP D CZ2 1 
ATOM   1124 C  CZ3 . TRP D 1 36 ? -13.346 -15.959 33.426 1.00 27.81  ? 35  TRP D CZ3 1 
ATOM   1125 C  CH2 . TRP D 1 36 ? -13.506 -16.659 34.623 1.00 28.26  ? 35  TRP D CH2 1 
ATOM   1126 N  N   . GLU D 1 37 ? -14.811 -9.108  35.212 1.00 29.20  ? 36  GLU D N   1 
ATOM   1127 C  CA  . GLU D 1 37 ? -15.543 -8.593  36.374 1.00 34.83  ? 36  GLU D CA  1 
ATOM   1128 C  C   . GLU D 1 37 ? -16.891 -8.005  35.954 1.00 39.11  ? 36  GLU D C   1 
ATOM   1129 O  O   . GLU D 1 37 ? -17.644 -7.554  36.824 1.00 45.21  ? 36  GLU D O   1 
ATOM   1130 C  CB  . GLU D 1 37 ? -14.769 -7.559  37.193 1.00 43.39  ? 36  GLU D CB  1 
ATOM   1131 C  CG  . GLU D 1 37 ? -13.381 -8.008  37.646 1.00 48.66  ? 36  GLU D CG  1 
ATOM   1132 C  CD  . GLU D 1 37 ? -13.255 -9.326  38.402 1.00 56.56  ? 36  GLU D CD  1 
ATOM   1133 O  OE1 . GLU D 1 37 ? -12.076 -9.725  38.574 1.00 54.77  ? 36  GLU D OE1 1 
ATOM   1134 O  OE2 . GLU D 1 37 ? -14.267 -9.952  38.822 1.00 59.31  ? 36  GLU D OE2 1 
ATOM   1135 N  N   . GLY D 1 38 ? -17.207 -8.106  34.667 1.00 40.38  ? 37  GLY D N   1 
ATOM   1136 C  CA  . GLY D 1 38 ? -18.503 -7.629  34.176 1.00 42.03  ? 37  GLY D CA  1 
ATOM   1137 C  C   . GLY D 1 38 ? -18.376 -6.181  33.797 1.00 51.79  ? 37  GLY D C   1 
ATOM   1138 O  O   . GLY D 1 38 ? -17.765 -5.913  32.754 1.00 66.54  ? 37  GLY D O   1 
HETATM 1139 N  N   . NH2 D 1 39 ? -18.841 -5.297  34.662 1.00 46.98  ? 101 NH2 D N   1 
HETATM 1140 CU CU  . CU  E 2 .  ? 13.228  -0.040  4.252  1.00 28.44  1 101 CU  A CU  1 
HETATM 1141 O  O   . HOH F 3 .  ? -6.364  8.209   26.164 1.00 45.04  ? 201 HOH A O   1 
HETATM 1142 O  O   . HOH F 3 .  ? 2.477   6.624   29.923 1.00 30.00  ? 202 HOH A O   1 
HETATM 1143 O  O   . HOH F 3 .  ? 1.266   8.384   9.999  1.00 26.81  ? 203 HOH A O   1 
HETATM 1144 O  O   . HOH F 3 .  ? 3.469   6.232   27.231 1.00 33.90  ? 204 HOH A O   1 
HETATM 1145 O  O   . HOH F 3 .  ? 13.829  2.794   20.028 1.00 47.23  ? 205 HOH A O   1 
HETATM 1146 O  O   . HOH F 3 .  ? 3.259   8.690   21.481 1.00 40.57  ? 206 HOH A O   1 
HETATM 1147 O  O   . HOH F 3 .  ? 6.794   10.366  9.687  1.00 25.07  ? 207 HOH A O   1 
HETATM 1148 O  O   . HOH F 3 .  ? 11.681  -0.462  21.980 1.00 36.79  ? 208 HOH A O   1 
HETATM 1149 O  O   . HOH F 3 .  ? -9.371  9.174   28.559 1.00 30.00  ? 209 HOH A O   1 
HETATM 1150 O  O   . HOH F 3 .  ? 8.929   8.842   18.568 1.00 30.00  ? 210 HOH A O   1 
HETATM 1151 O  O   . HOH F 3 .  ? -2.196  6.824   30.648 1.00 45.13  ? 211 HOH A O   1 
HETATM 1152 O  O   . HOH F 3 .  ? 8.442   10.290  11.781 1.00 26.60  ? 212 HOH A O   1 
HETATM 1153 O  O   . HOH F 3 .  ? 2.586   8.117   7.991  1.00 38.47  ? 213 HOH A O   1 
HETATM 1154 O  O   . HOH F 3 .  ? 3.102   -4.471  30.541 1.00 41.82  ? 214 HOH A O   1 
HETATM 1155 O  O   . HOH F 3 .  ? 14.837  2.500   11.871 1.00 33.01  ? 215 HOH A O   1 
HETATM 1156 O  O   . HOH F 3 .  ? 15.073  0.008   2.481  1.00 33.65  ? 216 HOH A O   1 
HETATM 1157 O  O   . HOH F 3 .  ? -2.286  7.167   24.144 1.00 37.73  ? 217 HOH A O   1 
HETATM 1158 O  O   . HOH F 3 .  ? 11.221  4.519   22.931 1.00 30.00  ? 218 HOH A O   1 
HETATM 1159 O  O   . HOH F 3 .  ? -5.697  11.130  28.111 1.00 39.35  ? 219 HOH A O   1 
HETATM 1160 O  O   . HOH F 3 .  ? 1.558   10.338  17.058 1.00 41.80  ? 220 HOH A O   1 
HETATM 1161 O  O   . HOH F 3 .  ? 13.989  10.596  14.019 1.00 30.00  ? 221 HOH A O   1 
HETATM 1162 O  O   . HOH F 3 .  ? 16.559  4.212   12.530 1.00 45.92  ? 222 HOH A O   1 
HETATM 1163 O  O   . HOH F 3 .  ? -15.608 -2.181  35.158 1.00 48.11  ? 223 HOH A O   1 
HETATM 1164 O  O   . HOH F 3 .  ? 6.915   11.153  13.975 1.00 31.37  ? 224 HOH A O   1 
HETATM 1165 O  O   . HOH F 3 .  ? 17.578  -1.076  2.685  1.00 30.00  ? 225 HOH A O   1 
HETATM 1166 O  O   . HOH G 3 .  ? -17.872 0.775   17.686 1.00 30.00  ? 101 HOH B O   1 
HETATM 1167 O  O   . HOH G 3 .  ? 6.867   -8.333  15.760 1.00 27.12  ? 102 HOH B O   1 
HETATM 1168 O  O   . HOH G 3 .  ? 2.967   -7.565  2.975  1.00 43.31  ? 103 HOH B O   1 
HETATM 1169 O  O   . HOH G 3 .  ? -21.021 1.797   22.641 1.00 30.00  ? 104 HOH B O   1 
HETATM 1170 O  O   . HOH G 3 .  ? 7.403   -10.436 10.378 1.00 28.62  ? 105 HOH B O   1 
HETATM 1171 O  O   . HOH G 3 .  ? -10.281 -6.148  13.532 1.00 35.02  ? 106 HOH B O   1 
HETATM 1172 O  O   . HOH G 3 .  ? 5.348   -10.238 8.654  1.00 32.60  ? 107 HOH B O   1 
HETATM 1173 O  O   . HOH G 3 .  ? -13.565 -6.789  19.175 1.00 30.00  ? 108 HOH B O   1 
HETATM 1174 O  O   . HOH G 3 .  ? -18.364 -5.767  27.576 1.00 30.00  ? 109 HOH B O   1 
HETATM 1175 O  O   . HOH G 3 .  ? 7.359   -5.165  -0.776 1.00 42.18  ? 110 HOH B O   1 
HETATM 1176 O  O   . HOH G 3 .  ? -5.582  -4.247  8.553  1.00 41.40  ? 111 HOH B O   1 
HETATM 1177 O  O   . HOH G 3 .  ? 17.495  -8.652  -5.870 1.00 39.53  ? 112 HOH B O   1 
HETATM 1178 O  O   . HOH G 3 .  ? 7.826   -10.994 3.192  1.00 30.00  ? 113 HOH B O   1 
HETATM 1179 O  O   . HOH G 3 .  ? -1.487  -9.077  8.092  1.00 30.00  ? 114 HOH B O   1 
HETATM 1180 O  O   . HOH G 3 .  ? -22.126 -3.854  25.283 1.00 30.00  ? 115 HOH B O   1 
HETATM 1181 O  O   . HOH G 3 .  ? -11.504 -9.287  26.351 1.00 31.48  ? 116 HOH B O   1 
HETATM 1182 O  O   . HOH G 3 .  ? -3.396  -9.526  9.657  1.00 47.02  ? 117 HOH B O   1 
HETATM 1183 O  O   . HOH G 3 .  ? -7.077  -7.209  19.210 1.00 30.00  ? 118 HOH B O   1 
HETATM 1184 O  O   . HOH G 3 .  ? -4.397  -9.036  13.697 1.00 30.00  ? 119 HOH B O   1 
HETATM 1185 O  O   . HOH G 3 .  ? 3.273   -11.174 10.103 1.00 32.55  ? 120 HOH B O   1 
HETATM 1186 O  O   . HOH G 3 .  ? -7.694  -9.075  17.113 1.00 30.00  ? 121 HOH B O   1 
HETATM 1187 O  O   . HOH G 3 .  ? 7.811   -11.595 0.832  1.00 44.31  ? 122 HOH B O   1 
HETATM 1188 O  O   . HOH H 3 .  ? 3.062   2.932   -4.469 1.00 30.00  ? 101 HOH C O   1 
HETATM 1189 O  O   . HOH H 3 .  ? -19.959 9.079   27.060 1.00 30.00  ? 102 HOH C O   1 
HETATM 1190 O  O   . HOH H 3 .  ? -14.106 5.589   18.511 1.00 37.36  ? 103 HOH C O   1 
HETATM 1191 O  O   . HOH H 3 .  ? 13.412  7.306   -3.388 1.00 30.00  ? 104 HOH C O   1 
HETATM 1192 O  O   . HOH H 3 .  ? 1.364   11.009  14.776 1.00 32.36  ? 105 HOH C O   1 
HETATM 1193 O  O   . HOH H 3 .  ? 2.193   6.475   0.602  1.00 30.00  ? 106 HOH C O   1 
HETATM 1194 O  O   . HOH H 3 .  ? -8.705  11.106  19.795 1.00 24.25  ? 107 HOH C O   1 
HETATM 1195 O  O   . HOH H 3 .  ? -7.541  3.526   10.375 1.00 30.00  ? 108 HOH C O   1 
HETATM 1196 O  O   . HOH H 3 .  ? -14.690 11.036  23.237 1.00 29.41  ? 109 HOH C O   1 
HETATM 1197 O  O   . HOH H 3 .  ? -3.355  9.678   16.319 1.00 31.01  ? 110 HOH C O   1 
HETATM 1198 O  O   . HOH H 3 .  ? -9.581  8.595   14.312 1.00 34.09  ? 111 HOH C O   1 
HETATM 1199 O  O   . HOH H 3 .  ? -8.515  9.346   25.893 1.00 30.77  ? 112 HOH C O   1 
HETATM 1200 O  O   . HOH H 3 .  ? -3.734  5.583   5.237  1.00 41.95  ? 113 HOH C O   1 
HETATM 1201 O  O   . HOH H 3 .  ? -3.294  9.408   10.538 1.00 30.00  ? 114 HOH C O   1 
HETATM 1202 O  O   . HOH H 3 .  ? 5.724   -2.284  2.317  1.00 31.55  ? 115 HOH C O   1 
HETATM 1203 O  O   . HOH H 3 .  ? -18.335 4.569   31.584 1.00 38.61  ? 116 HOH C O   1 
HETATM 1204 O  O   . HOH H 3 .  ? -10.976 9.622   16.091 1.00 30.00  ? 117 HOH C O   1 
HETATM 1205 O  O   . HOH H 3 .  ? 4.972   9.808   15.242 1.00 29.47  ? 118 HOH C O   1 
HETATM 1206 O  O   . HOH H 3 .  ? -22.756 4.517   26.823 1.00 44.04  ? 119 HOH C O   1 
HETATM 1207 O  O   . HOH H 3 .  ? 2.434   6.684   -6.952 1.00 45.27  ? 120 HOH C O   1 
HETATM 1208 O  O   . HOH H 3 .  ? -9.836  11.428  22.326 1.00 27.69  ? 121 HOH C O   1 
HETATM 1209 O  O   . HOH H 3 .  ? -4.714  10.256  12.572 1.00 33.39  ? 122 HOH C O   1 
HETATM 1210 O  O   . HOH H 3 .  ? 4.594   7.975   -0.560 1.00 43.17  ? 123 HOH C O   1 
HETATM 1211 O  O   . HOH H 3 .  ? -12.493 12.468  22.361 1.00 25.32  ? 124 HOH C O   1 
HETATM 1212 O  O   . HOH H 3 .  ? 18.713  0.498   -2.192 1.00 30.00  ? 125 HOH C O   1 
HETATM 1213 O  O   . HOH I 3 .  ? -1.670  -5.671  31.062 1.00 33.76  ? 201 HOH D O   1 
HETATM 1214 O  O   . HOH I 3 .  ? 15.326  -0.206  11.124 1.00 28.16  ? 202 HOH D O   1 
HETATM 1215 O  O   . HOH I 3 .  ? 6.348   -9.205  20.375 1.00 26.15  ? 203 HOH D O   1 
HETATM 1216 O  O   . HOH I 3 .  ? 12.855  -10.636 15.112 1.00 51.48  ? 204 HOH D O   1 
HETATM 1217 O  O   . HOH I 3 .  ? 6.364   -3.332  24.730 1.00 25.49  ? 205 HOH D O   1 
HETATM 1218 O  O   . HOH I 3 .  ? 1.860   -9.890  12.158 1.00 29.16  ? 206 HOH D O   1 
HETATM 1219 O  O   . HOH I 3 .  ? 11.208  -5.393  21.120 1.00 32.70  ? 207 HOH D O   1 
HETATM 1220 O  O   . HOH I 3 .  ? -6.271  -10.938 31.785 1.00 28.34  ? 208 HOH D O   1 
HETATM 1221 O  O   . HOH I 3 .  ? 2.231   -11.065 15.704 1.00 34.27  ? 209 HOH D O   1 
HETATM 1222 O  O   . HOH I 3 .  ? -8.906  -9.386  25.591 1.00 25.92  ? 210 HOH D O   1 
HETATM 1223 O  O   . HOH I 3 .  ? -2.895  -11.042 25.825 1.00 24.93  ? 211 HOH D O   1 
HETATM 1224 O  O   . HOH I 3 .  ? 4.330   -4.870  28.228 1.00 39.09  ? 212 HOH D O   1 
HETATM 1225 O  O   . HOH I 3 .  ? 0.513   -9.673  20.392 1.00 29.09  ? 213 HOH D O   1 
HETATM 1226 O  O   . HOH I 3 .  ? -13.177 -14.732 39.555 1.00 31.59  ? 214 HOH D O   1 
HETATM 1227 O  O   . HOH I 3 .  ? -14.777 -4.554  35.456 1.00 43.56  ? 215 HOH D O   1 
HETATM 1228 O  O   . HOH I 3 .  ? -1.749  -11.362 21.428 1.00 34.58  ? 216 HOH D O   1 
HETATM 1229 O  O   . HOH I 3 .  ? 4.340   -10.222 22.001 1.00 30.00  ? 217 HOH D O   1 
HETATM 1230 O  O   . HOH I 3 .  ? -5.470  -11.359 27.012 1.00 29.87  ? 218 HOH D O   1 
HETATM 1231 O  O   . HOH I 3 .  ? 9.321   -6.489  22.852 1.00 30.00  ? 219 HOH D O   1 
HETATM 1232 O  O   . HOH I 3 .  ? 12.128  -2.894  22.695 1.00 47.22  ? 220 HOH D O   1 
HETATM 1233 O  O   . HOH I 3 .  ? -5.444  -12.356 29.545 1.00 26.78  ? 221 HOH D O   1 
# 
