data_8QJ6
# 
_entry.id   8QJ6 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.398 
_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   8QJ6         pdb_00008qj6 10.2210/pdb8qj6/pdb 
WWPDB D_1292133351 ?            ?                   
# 
_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       2024-11-06 
# 
_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                        8QJ6 
_pdbx_database_status.recvd_initial_deposition_date   2023-09-12 
_pdbx_database_status.SG_entry                        N 
_pdbx_database_status.deposit_site                    PDBE 
_pdbx_database_status.process_site                    PDBE 
_pdbx_database_status.status_code_cs                  ? 
_pdbx_database_status.status_code_nmr_data            ? 
_pdbx_database_status.methods_development_category    ? 
_pdbx_database_status.pdb_format_compatible           Y 
# 
_pdbx_contact_author.id                 3 
_pdbx_contact_author.email              Tom.Clarke@uea.ac.uk 
_pdbx_contact_author.name_first         Thomas 
_pdbx_contact_author.name_last          Clarke 
_pdbx_contact_author.name_mi            A. 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0002-6234-1914 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Nash, B.W.'    1 0009-0002-6771-3921 
'Edwards, M.J.' 2 0000-0002-0243-3788 
'Clarke, T.A.'  3 0000-0002-6234-1914 
# 
_citation.abstract                  ? 
_citation.abstract_id_CAS           ? 
_citation.book_id_ISBN              ? 
_citation.book_publisher            ? 
_citation.book_publisher_city       ? 
_citation.book_title                ? 
_citation.coordinate_linkage        ? 
_citation.country                   US 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            'Protein Sci.' 
_citation.journal_id_ASTM           PRCIEI 
_citation.journal_id_CSD            0795 
_citation.journal_id_ISSN           1469-896X 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            33 
_citation.language                  ? 
_citation.page_first                e5200 
_citation.page_last                 e5200 
_citation.title                     
'Tethered heme domains in a triheme cytochrome allow for increased electron transport distances.' 
_citation.year                      2024 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1002/pro.5200 
_citation.pdbx_database_id_PubMed   39470321 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Nash, B.W.'         1  ?                   
primary 'Fernandes, T.M.'    2  ?                   
primary 'Burton, J.A.J.'     3  ?                   
primary 'Morgado, L.'        4  ?                   
primary 'van Wonderen, J.H.' 5  ?                   
primary 'Svistunenko, D.A.'  6  ?                   
primary 'Edwards, M.J.'      7  ?                   
primary 'Salgueiro, C.A.'    8  ?                   
primary 'Butt, J.N.'         9  ?                   
primary 'Clarke, T.A.'       10 0000-0002-6234-1914 
# 
loop_
_entity.id 
_entity.type 
_entity.src_method 
_entity.pdbx_description 
_entity.formula_weight 
_entity.pdbx_number_of_molecules 
_entity.pdbx_ec 
_entity.pdbx_mutation 
_entity.pdbx_fragment 
_entity.details 
1 polymer     man 'Lipoprotein cytochrome c' 9742.112 1  ? ? ? ? 
2 non-polymer syn 'SODIUM ION'               22.990   1  ? ? ? ? 
3 non-polymer syn 'HEME C'                   618.503  1  ? ? ? ? 
4 water       nat water                      18.015   69 ? ? ? ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   no 
_entity_poly.pdbx_seq_one_letter_code       
;MKFKLNLITLALLANTGLAVAADGDGQGLYAANCAACHGALATSEKKGTTLARLQSAVSANAGGMGFLSSLTSAQLQAIV
DVLAVAGSGWSHPQFEK
;
_entity_poly.pdbx_seq_one_letter_code_can   
;MKFKLNLITLALLANTGLAVAADGDGQGLYAANCAACHGALATSEKKGTTLARLQSAVSANAGGMGFLSSLTSAQLQAIV
DVLAVAGSGWSHPQFEK
;
_entity_poly.pdbx_strand_id                 A 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'SODIUM ION' NA  
3 'HEME C'     HEC 
4 water        HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  MET n 
1 2  LYS n 
1 3  PHE n 
1 4  LYS n 
1 5  LEU n 
1 6  ASN n 
1 7  LEU n 
1 8  ILE n 
1 9  THR n 
1 10 LEU n 
1 11 ALA n 
1 12 LEU n 
1 13 LEU n 
1 14 ALA n 
1 15 ASN n 
1 16 THR n 
1 17 GLY n 
1 18 LEU n 
1 19 ALA n 
1 20 VAL n 
1 21 ALA n 
1 22 ALA n 
1 23 ASP n 
1 24 GLY n 
1 25 ASP n 
1 26 GLY n 
1 27 GLN n 
1 28 GLY n 
1 29 LEU n 
1 30 TYR n 
1 31 ALA n 
1 32 ALA n 
1 33 ASN n 
1 34 CYS n 
1 35 ALA n 
1 36 ALA n 
1 37 CYS n 
1 38 HIS n 
1 39 GLY n 
1 40 ALA n 
1 41 LEU n 
1 42 ALA n 
1 43 THR n 
1 44 SER n 
1 45 GLU n 
1 46 LYS n 
1 47 LYS n 
1 48 GLY n 
1 49 THR n 
1 50 THR n 
1 51 LEU n 
1 52 ALA n 
1 53 ARG n 
1 54 LEU n 
1 55 GLN n 
1 56 SER n 
1 57 ALA n 
1 58 VAL n 
1 59 SER n 
1 60 ALA n 
1 61 ASN n 
1 62 ALA n 
1 63 GLY n 
1 64 GLY n 
1 65 MET n 
1 66 GLY n 
1 67 PHE n 
1 68 LEU n 
1 69 SER n 
1 70 SER n 
1 71 LEU n 
1 72 THR n 
1 73 SER n 
1 74 ALA n 
1 75 GLN n 
1 76 LEU n 
1 77 GLN n 
1 78 ALA n 
1 79 ILE n 
1 80 VAL n 
1 81 ASP n 
1 82 VAL n 
1 83 LEU n 
1 84 ALA n 
1 85 VAL n 
1 86 ALA n 
1 87 GLY n 
1 88 SER n 
1 89 GLY n 
1 90 TRP n 
1 91 SER n 
1 92 HIS n 
1 93 PRO n 
1 94 GLN n 
1 95 PHE n 
1 96 GLU n 
1 97 LYS n 
# 
_entity_src_gen.entity_id                          1 
_entity_src_gen.pdbx_src_id                        1 
_entity_src_gen.pdbx_alt_source_flag               sample 
_entity_src_gen.pdbx_seq_type                      'Biological sequence' 
_entity_src_gen.pdbx_beg_seq_num                   1 
_entity_src_gen.pdbx_end_seq_num                   97 
_entity_src_gen.gene_src_common_name               ? 
_entity_src_gen.gene_src_genus                     ? 
_entity_src_gen.pdbx_gene_src_gene                 'pgcA, GSU1761' 
_entity_src_gen.gene_src_species                   ? 
_entity_src_gen.gene_src_strain                    PCA 
_entity_src_gen.gene_src_tissue                    ? 
_entity_src_gen.gene_src_tissue_fraction           ? 
_entity_src_gen.gene_src_details                   ? 
_entity_src_gen.pdbx_gene_src_fragment             ? 
_entity_src_gen.pdbx_gene_src_scientific_name      'Geobacter sulfurreducens PCA' 
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id     243231 
_entity_src_gen.pdbx_gene_src_variant              ? 
_entity_src_gen.pdbx_gene_src_cell_line            ? 
_entity_src_gen.pdbx_gene_src_atcc                 51573 
_entity_src_gen.pdbx_gene_src_organ                ? 
_entity_src_gen.pdbx_gene_src_organelle            ? 
_entity_src_gen.pdbx_gene_src_cell                 ? 
_entity_src_gen.pdbx_gene_src_cellular_location    ? 
_entity_src_gen.host_org_common_name               ? 
_entity_src_gen.pdbx_host_org_scientific_name      'Shewanella oneidensis MR-1' 
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id     211586 
_entity_src_gen.host_org_genus                     ? 
_entity_src_gen.pdbx_host_org_gene                 ? 
_entity_src_gen.pdbx_host_org_organ                ? 
_entity_src_gen.host_org_species                   ? 
_entity_src_gen.pdbx_host_org_tissue               ? 
_entity_src_gen.pdbx_host_org_tissue_fraction      ? 
_entity_src_gen.pdbx_host_org_strain               LS527 
_entity_src_gen.pdbx_host_org_variant              ? 
_entity_src_gen.pdbx_host_org_cell_line            ? 
_entity_src_gen.pdbx_host_org_atcc                 700550 
_entity_src_gen.pdbx_host_org_culture_collection   ? 
_entity_src_gen.pdbx_host_org_cell                 ? 
_entity_src_gen.pdbx_host_org_organelle            ? 
_entity_src_gen.pdbx_host_org_cellular_location    ? 
_entity_src_gen.pdbx_host_org_vector_type          ? 
_entity_src_gen.pdbx_host_org_vector               ? 
_entity_src_gen.host_org_details                   ? 
_entity_src_gen.expression_system_id               ? 
_entity_src_gen.plasmid_name                       ? 
_entity_src_gen.plasmid_details                    ? 
_entity_src_gen.pdbx_description                   ? 
# 
loop_
_chem_comp.id 
_chem_comp.type 
_chem_comp.mon_nstd_flag 
_chem_comp.name 
_chem_comp.pdbx_synonyms 
_chem_comp.formula 
_chem_comp.formula_weight 
ALA 'L-peptide linking' y ALANINE         ? 'C3 H7 N O2'       89.093  
ARG 'L-peptide linking' y ARGININE        ? 'C6 H15 N4 O2 1'   175.209 
ASN 'L-peptide linking' y ASPARAGINE      ? 'C4 H8 N2 O3'      132.118 
ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4'       133.103 
CYS 'L-peptide linking' y CYSTEINE        ? 'C3 H7 N O2 S'     121.158 
GLN 'L-peptide linking' y GLUTAMINE       ? 'C5 H10 N2 O3'     146.144 
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4'       147.129 
GLY 'peptide linking'   y GLYCINE         ? 'C2 H5 N O2'       75.067  
HEC non-polymer         . 'HEME C'        ? 'C34 H34 Fe N4 O4' 618.503 
HIS 'L-peptide linking' y HISTIDINE       ? 'C6 H10 N3 O2 1'   156.162 
HOH non-polymer         . WATER           ? 'H2 O'             18.015  
ILE 'L-peptide linking' y ISOLEUCINE      ? 'C6 H13 N O2'      131.173 
LEU 'L-peptide linking' y LEUCINE         ? 'C6 H13 N O2'      131.173 
LYS 'L-peptide linking' y LYSINE          ? 'C6 H15 N2 O2 1'   147.195 
MET 'L-peptide linking' y METHIONINE      ? 'C5 H11 N O2 S'    149.211 
NA  non-polymer         . 'SODIUM ION'    ? 'Na 1'             22.990  
PHE 'L-peptide linking' y PHENYLALANINE   ? 'C9 H11 N O2'      165.189 
PRO 'L-peptide linking' y PROLINE         ? 'C5 H9 N O2'       115.130 
SER 'L-peptide linking' y SERINE          ? 'C3 H7 N O3'       105.093 
THR 'L-peptide linking' y THREONINE       ? 'C4 H9 N O3'       119.119 
TRP 'L-peptide linking' y TRYPTOPHAN      ? 'C11 H12 N2 O2'    204.225 
TYR 'L-peptide linking' y TYROSINE        ? 'C9 H11 N O3'      181.189 
VAL 'L-peptide linking' y VALINE          ? 'C5 H11 N O2'      117.146 
# 
loop_
_pdbx_poly_seq_scheme.asym_id 
_pdbx_poly_seq_scheme.entity_id 
_pdbx_poly_seq_scheme.seq_id 
_pdbx_poly_seq_scheme.mon_id 
_pdbx_poly_seq_scheme.ndb_seq_num 
_pdbx_poly_seq_scheme.pdb_seq_num 
_pdbx_poly_seq_scheme.auth_seq_num 
_pdbx_poly_seq_scheme.pdb_mon_id 
_pdbx_poly_seq_scheme.auth_mon_id 
_pdbx_poly_seq_scheme.pdb_strand_id 
_pdbx_poly_seq_scheme.pdb_ins_code 
_pdbx_poly_seq_scheme.hetero 
A 1 1  MET 1  -20 ?  ?   ?   A . n 
A 1 2  LYS 2  -19 ?  ?   ?   A . n 
A 1 3  PHE 3  -18 ?  ?   ?   A . n 
A 1 4  LYS 4  -17 ?  ?   ?   A . n 
A 1 5  LEU 5  -16 ?  ?   ?   A . n 
A 1 6  ASN 6  -15 ?  ?   ?   A . n 
A 1 7  LEU 7  -14 ?  ?   ?   A . n 
A 1 8  ILE 8  -13 ?  ?   ?   A . n 
A 1 9  THR 9  -12 ?  ?   ?   A . n 
A 1 10 LEU 10 -11 ?  ?   ?   A . n 
A 1 11 ALA 11 -10 ?  ?   ?   A . n 
A 1 12 LEU 12 -9  ?  ?   ?   A . n 
A 1 13 LEU 13 -8  ?  ?   ?   A . n 
A 1 14 ALA 14 -7  ?  ?   ?   A . n 
A 1 15 ASN 15 -6  ?  ?   ?   A . n 
A 1 16 THR 16 -5  ?  ?   ?   A . n 
A 1 17 GLY 17 -4  ?  ?   ?   A . n 
A 1 18 LEU 18 -3  ?  ?   ?   A . n 
A 1 19 ALA 19 -2  ?  ?   ?   A . n 
A 1 20 VAL 20 -1  ?  ?   ?   A . n 
A 1 21 ALA 21 0   ?  ?   ?   A . n 
A 1 22 ALA 22 1   1  ALA ALA A . n 
A 1 23 ASP 23 2   2  ASP ASP A . n 
A 1 24 GLY 24 3   3  GLY GLY A . n 
A 1 25 ASP 25 4   4  ASP ASP A . n 
A 1 26 GLY 26 5   5  GLY GLY A . n 
A 1 27 GLN 27 6   6  GLN GLN A . n 
A 1 28 GLY 28 7   7  GLY GLY A . n 
A 1 29 LEU 29 8   8  LEU LEU A . n 
A 1 30 TYR 30 9   9  TYR TYR A . n 
A 1 31 ALA 31 10  10 ALA ALA A . n 
A 1 32 ALA 32 11  11 ALA ALA A . n 
A 1 33 ASN 33 12  12 ASN ASN A . n 
A 1 34 CYS 34 13  13 CYS CYS A . n 
A 1 35 ALA 35 14  14 ALA ALA A . n 
A 1 36 ALA 36 15  15 ALA ALA A . n 
A 1 37 CYS 37 16  16 CYS CYS A . n 
A 1 38 HIS 38 17  17 HIS HIS A . n 
A 1 39 GLY 39 18  18 GLY GLY A . n 
A 1 40 ALA 40 19  19 ALA ALA A . n 
A 1 41 LEU 41 20  20 LEU LEU A . n 
A 1 42 ALA 42 21  21 ALA ALA A . n 
A 1 43 THR 43 22  22 THR THR A . n 
A 1 44 SER 44 23  23 SER SER A . n 
A 1 45 GLU 45 24  24 GLU GLU A . n 
A 1 46 LYS 46 25  25 LYS LYS A . n 
A 1 47 LYS 47 26  26 LYS LYS A . n 
A 1 48 GLY 48 27  27 GLY GLY A . n 
A 1 49 THR 49 28  28 THR THR A . n 
A 1 50 THR 50 29  29 THR THR A . n 
A 1 51 LEU 51 30  30 LEU LEU A . n 
A 1 52 ALA 52 31  31 ALA ALA A . n 
A 1 53 ARG 53 32  32 ARG ARG A . n 
A 1 54 LEU 54 33  33 LEU LEU A . n 
A 1 55 GLN 55 34  34 GLN GLN A . n 
A 1 56 SER 56 35  35 SER SER A . n 
A 1 57 ALA 57 36  36 ALA ALA A . n 
A 1 58 VAL 58 37  37 VAL VAL A . n 
A 1 59 SER 59 38  38 SER SER A . n 
A 1 60 ALA 60 39  39 ALA ALA A . n 
A 1 61 ASN 61 40  40 ASN ASN A . n 
A 1 62 ALA 62 41  41 ALA ALA A . n 
A 1 63 GLY 63 42  42 GLY GLY A . n 
A 1 64 GLY 64 43  43 GLY GLY A . n 
A 1 65 MET 65 44  44 MET MET A . n 
A 1 66 GLY 66 45  45 GLY GLY A . n 
A 1 67 PHE 67 46  46 PHE PHE A . n 
A 1 68 LEU 68 47  47 LEU LEU A . n 
A 1 69 SER 69 48  48 SER SER A . n 
A 1 70 SER 70 49  49 SER SER A . n 
A 1 71 LEU 71 50  50 LEU LEU A . n 
A 1 72 THR 72 51  51 THR THR A . n 
A 1 73 SER 73 52  52 SER SER A . n 
A 1 74 ALA 74 53  53 ALA ALA A . n 
A 1 75 GLN 75 54  54 GLN GLN A . n 
A 1 76 LEU 76 55  55 LEU LEU A . n 
A 1 77 GLN 77 56  56 GLN GLN A . n 
A 1 78 ALA 78 57  57 ALA ALA A . n 
A 1 79 ILE 79 58  58 ILE ILE A . n 
A 1 80 VAL 80 59  59 VAL VAL A . n 
A 1 81 ASP 81 60  60 ASP ASP A . n 
A 1 82 VAL 82 61  61 VAL VAL A . n 
A 1 83 LEU 83 62  62 LEU LEU A . n 
A 1 84 ALA 84 63  63 ALA ALA A . n 
A 1 85 VAL 85 64  64 VAL VAL A . n 
A 1 86 ALA 86 65  ?  ?   ?   A . n 
A 1 87 GLY 87 66  ?  ?   ?   A . n 
A 1 88 SER 88 67  ?  ?   ?   A . n 
A 1 89 GLY 89 68  ?  ?   ?   A . n 
A 1 90 TRP 90 69  ?  ?   ?   A . n 
A 1 91 SER 91 70  ?  ?   ?   A . n 
A 1 92 HIS 92 71  ?  ?   ?   A . n 
A 1 93 PRO 93 72  ?  ?   ?   A . n 
A 1 94 GLN 94 73  ?  ?   ?   A . n 
A 1 95 PHE 95 74  ?  ?   ?   A . n 
A 1 96 GLU 96 75  ?  ?   ?   A . n 
A 1 97 LYS 97 76  ?  ?   ?   A . n 
# 
_pdbx_entity_instance_feature.ordinal        1 
_pdbx_entity_instance_feature.comp_id        HEC 
_pdbx_entity_instance_feature.asym_id        ? 
_pdbx_entity_instance_feature.seq_num        ? 
_pdbx_entity_instance_feature.auth_comp_id   HEC 
_pdbx_entity_instance_feature.auth_asym_id   ? 
_pdbx_entity_instance_feature.auth_seq_num   ? 
_pdbx_entity_instance_feature.feature_type   'SUBJECT OF INVESTIGATION' 
_pdbx_entity_instance_feature.details        ? 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
B 2 NA  1  101 1  NA  NA  A . 
C 3 HEC 1  102 1  HEC HEC A . 
D 4 HOH 1  201 31 HOH HOH A . 
D 4 HOH 2  202 52 HOH HOH A . 
D 4 HOH 3  203 18 HOH HOH A . 
D 4 HOH 4  204 20 HOH HOH A . 
D 4 HOH 5  205 7  HOH HOH A . 
D 4 HOH 6  206 50 HOH HOH A . 
D 4 HOH 7  207 6  HOH HOH A . 
D 4 HOH 8  208 13 HOH HOH A . 
D 4 HOH 9  209 5  HOH HOH A . 
D 4 HOH 10 210 3  HOH HOH A . 
D 4 HOH 11 211 9  HOH HOH A . 
D 4 HOH 12 212 29 HOH HOH A . 
D 4 HOH 13 213 4  HOH HOH A . 
D 4 HOH 14 214 22 HOH HOH A . 
D 4 HOH 15 215 16 HOH HOH A . 
D 4 HOH 16 216 1  HOH HOH A . 
D 4 HOH 17 217 35 HOH HOH A . 
D 4 HOH 18 218 11 HOH HOH A . 
D 4 HOH 19 219 55 HOH HOH A . 
D 4 HOH 20 220 39 HOH HOH A . 
D 4 HOH 21 221 32 HOH HOH A . 
D 4 HOH 22 222 21 HOH HOH A . 
D 4 HOH 23 223 38 HOH HOH A . 
D 4 HOH 24 224 12 HOH HOH A . 
D 4 HOH 25 225 25 HOH HOH A . 
D 4 HOH 26 226 14 HOH HOH A . 
D 4 HOH 27 227 48 HOH HOH A . 
D 4 HOH 28 228 23 HOH HOH A . 
D 4 HOH 29 229 24 HOH HOH A . 
D 4 HOH 30 230 17 HOH HOH A . 
D 4 HOH 31 231 27 HOH HOH A . 
D 4 HOH 32 232 57 HOH HOH A . 
D 4 HOH 33 233 8  HOH HOH A . 
D 4 HOH 34 234 36 HOH HOH A . 
D 4 HOH 35 235 2  HOH HOH A . 
D 4 HOH 36 236 26 HOH HOH A . 
D 4 HOH 37 237 30 HOH HOH A . 
D 4 HOH 38 238 10 HOH HOH A . 
D 4 HOH 39 239 42 HOH HOH A . 
D 4 HOH 40 240 54 HOH HOH A . 
D 4 HOH 41 241 53 HOH HOH A . 
D 4 HOH 42 242 64 HOH HOH A . 
D 4 HOH 43 243 65 HOH HOH A . 
D 4 HOH 44 244 56 HOH HOH A . 
D 4 HOH 45 245 63 HOH HOH A . 
D 4 HOH 46 246 61 HOH HOH A . 
D 4 HOH 47 247 69 HOH HOH A . 
D 4 HOH 48 248 60 HOH HOH A . 
D 4 HOH 49 249 34 HOH HOH A . 
D 4 HOH 50 250 51 HOH HOH A . 
D 4 HOH 51 251 46 HOH HOH A . 
D 4 HOH 52 252 28 HOH HOH A . 
D 4 HOH 53 253 47 HOH HOH A . 
D 4 HOH 54 254 59 HOH HOH A . 
D 4 HOH 55 255 43 HOH HOH A . 
D 4 HOH 56 256 62 HOH HOH A . 
D 4 HOH 57 257 68 HOH HOH A . 
D 4 HOH 58 258 44 HOH HOH A . 
D 4 HOH 59 259 37 HOH HOH A . 
D 4 HOH 60 260 66 HOH HOH A . 
D 4 HOH 61 261 49 HOH HOH A . 
D 4 HOH 62 262 33 HOH HOH A . 
D 4 HOH 63 263 19 HOH HOH A . 
D 4 HOH 64 264 58 HOH HOH A . 
D 4 HOH 65 265 15 HOH HOH A . 
D 4 HOH 66 266 40 HOH HOH A . 
D 4 HOH 67 267 67 HOH HOH A . 
D 4 HOH 68 268 45 HOH HOH A . 
D 4 HOH 69 269 41 HOH HOH A . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? PHENIX  ? ? ? '(1.20.1_4487: ???)' 1 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? Aimless ? ? ? .                    2 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? xia2    ? ? ? .                    3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER  ? ? ? .                    4 
# 
_cell.angle_alpha                  90.00 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.00 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.00 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     8QJ6 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     68.427 
_cell.length_a_esd                 ? 
_cell.length_b                     68.427 
_cell.length_b_esd                 ? 
_cell.length_c                     27.681 
_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                         8QJ6 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                79 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'I 4' 
_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                   8QJ6 
_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             1.66 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          26.04 
_exptl_crystal.description                  Plates 
_exptl_crystal.F_000                        ? 
_exptl_crystal.id                           1 
_exptl_crystal.preparation                  ? 
_exptl_crystal.size_max                     ? 
_exptl_crystal.size_mid                     ? 
_exptl_crystal.size_min                     ? 
_exptl_crystal.size_rad                     ? 
_exptl_crystal.colour_lustre                ? 
_exptl_crystal.colour_modifier              ? 
_exptl_crystal.colour_primary               ? 
_exptl_crystal.density_meas                 ? 
_exptl_crystal.density_meas_esd             ? 
_exptl_crystal.density_meas_gt              ? 
_exptl_crystal.density_meas_lt              ? 
_exptl_crystal.density_meas_temp            ? 
_exptl_crystal.density_meas_temp_esd        ? 
_exptl_crystal.density_meas_temp_gt         ? 
_exptl_crystal.density_meas_temp_lt         ? 
_exptl_crystal.pdbx_crystal_image_url       ? 
_exptl_crystal.pdbx_crystal_image_format    ? 
_exptl_crystal.pdbx_mosaicity               ? 
_exptl_crystal.pdbx_mosaicity_esd           ? 
_exptl_crystal.pdbx_mosaic_method           ? 
_exptl_crystal.pdbx_mosaic_block_size       ? 
_exptl_crystal.pdbx_mosaic_block_size_esd   ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'VAPOR DIFFUSION, SITTING DROP' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              7.0 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    
'0.3 uL protein at 10 mg per mL in 20 mM HEPES pH 7.8 100 mM NaCl, 0.28 uL Na Malonate pH 7.0 and 0.02 uL 30% W/V PEG 2000 MME' 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            289 
# 
_diffrn.ambient_environment              ? 
_diffrn.ambient_temp                     100 
_diffrn.ambient_temp_details             ? 
_diffrn.ambient_temp_esd                 ? 
_diffrn.crystal_id                       1 
_diffrn.crystal_support                  ? 
_diffrn.crystal_treatment                ? 
_diffrn.details                          ? 
_diffrn.id                               1 
_diffrn.ambient_pressure                 ? 
_diffrn.ambient_pressure_esd             ? 
_diffrn.ambient_pressure_gt              ? 
_diffrn.ambient_pressure_lt              ? 
_diffrn.ambient_temp_gt                  ? 
_diffrn.ambient_temp_lt                  ? 
_diffrn.pdbx_serial_crystal_experiment   N 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'DECTRIS EIGER2 XE 16M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2023-07-26 
_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   0.9537 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.current                     ? 
_diffrn_source.details                     ? 
_diffrn_source.diffrn_id                   1 
_diffrn_source.power                       ? 
_diffrn_source.size                        ? 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.target                      ? 
_diffrn_source.type                        'DIAMOND BEAMLINE I04' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.9537 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   I04 
_diffrn_source.pdbx_synchrotron_site       Diamond 
# 
_reflns.B_iso_Wilson_estimate                          ? 
_reflns.entry_id                                       8QJ6 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.55 
_reflns.d_resolution_low                               34.21 
_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                                     9230 
_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                           97.4 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                12.9 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          21.9 
_reflns.pdbx_res_netI_over_av_sigmaI_2                 ? 
_reflns.pdbx_res_netI_over_sigmaI_2                    ? 
_reflns.pdbx_chi_squared                               0.96 
_reflns.pdbx_scaling_rejects                           ? 
_reflns.pdbx_d_res_high_opt                            ? 
_reflns.pdbx_d_res_low_opt                             ? 
_reflns.pdbx_d_res_opt_method                          ? 
_reflns.phase_calculation_details                      ? 
_reflns.pdbx_Rrim_I_all                                0.073 
_reflns.pdbx_Rpim_I_all                                0.020 
_reflns.pdbx_d_opt                                     ? 
_reflns.pdbx_number_measured_all                       118718 
_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                                    1.55 
_reflns_shell.d_res_low                                     1.58 
_reflns_shell.meanI_over_sigI_all                           ? 
_reflns_shell.meanI_over_sigI_obs                           ? 
_reflns_shell.number_measured_all                           2980 
_reflns_shell.number_measured_obs                           ? 
_reflns_shell.number_possible                               ? 
_reflns_shell.number_unique_all                             ? 
_reflns_shell.number_unique_obs                             345 
_reflns_shell.percent_possible_obs                          76.8 
_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                               8.6 
_reflns_shell.pdbx_chi_squared                              0.95 
_reflns_shell.pdbx_netI_over_sigmaI_all                     ? 
_reflns_shell.pdbx_netI_over_sigmaI_obs                     3.8 
_reflns_shell.pdbx_Rrim_I_all                               0.543 
_reflns_shell.pdbx_Rpim_I_all                               0.173 
_reflns_shell.pdbx_rejects                                  ? 
_reflns_shell.pdbx_ordinal                                  1 
_reflns_shell.pdbx_diffrn_id                                1 
_reflns_shell.pdbx_CC_half                                  0.915 
_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                                  0.512 
_reflns_shell.pdbx_Rsym_value                               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal             ? 
_reflns_shell.pdbx_percent_possible_spherical               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous   ? 
_reflns_shell.pdbx_percent_possible_spherical_anomalous     ? 
_reflns_shell.pdbx_redundancy_anomalous                     ? 
_reflns_shell.pdbx_CC_half_anomalous                        ? 
_reflns_shell.pdbx_absDiff_over_sigma_anomalous             ? 
_reflns_shell.pdbx_percent_possible_anomalous               ? 
# 
_refine.aniso_B[1][1]                            ? 
_refine.aniso_B[1][2]                            ? 
_refine.aniso_B[1][3]                            ? 
_refine.aniso_B[2][2]                            ? 
_refine.aniso_B[2][3]                            ? 
_refine.aniso_B[3][3]                            ? 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               ? 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               ? 
_refine.correlation_coeff_Fo_to_Fc_free          ? 
_refine.details                                  ? 
_refine.diff_density_max                         ? 
_refine.diff_density_max_esd                     ? 
_refine.diff_density_min                         ? 
_refine.diff_density_min_esd                     ? 
_refine.diff_density_rms                         ? 
_refine.diff_density_rms_esd                     ? 
_refine.entry_id                                 8QJ6 
_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                            1.55 
_refine.ls_d_res_low                             34.21 
_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                     9227 
_refine.ls_number_reflns_R_free                  427 
_refine.ls_number_reflns_R_work                  ? 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    97.15 
_refine.ls_percent_reflns_R_free                 4.63 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1568 
_refine.ls_R_factor_R_free                       0.1891 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1553 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    'FLAT BULK SOLVENT MODEL' 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_R_complete                          ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          1.36 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       ML 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.pdbx_solvent_vdw_probe_radii             1.10 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.90 
_refine.pdbx_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 19.03 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.pdbx_diffrn_id                           1 
_refine.overall_SU_B                             ? 
_refine.overall_SU_ML                            0.17 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        433 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         44 
_refine_hist.number_atoms_solvent             69 
_refine_hist.number_atoms_total               546 
_refine_hist.d_res_high                       1.55 
_refine_hist.d_res_low                        34.21 
# 
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  ? ?  ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 0.997  ? ?  ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 21.435 ? 75 ? f_dihedral_angle_d ? ? 
'X-RAY DIFFRACTION' ? 0.044  ? 74 ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.009  ? 85 ? f_plane_restr      ? ? 
# 
loop_
_refine_ls_shell.pdbx_refine_id 
_refine_ls_shell.d_res_high 
_refine_ls_shell.d_res_low 
_refine_ls_shell.number_reflns_all 
_refine_ls_shell.number_reflns_obs 
_refine_ls_shell.number_reflns_R_free 
_refine_ls_shell.number_reflns_R_work 
_refine_ls_shell.percent_reflns_obs 
_refine_ls_shell.percent_reflns_R_free 
_refine_ls_shell.R_factor_all 
_refine_ls_shell.R_factor_obs 
_refine_ls_shell.R_factor_R_free_error 
_refine_ls_shell.R_factor_R_work 
_refine_ls_shell.redundancy_reflns_all 
_refine_ls_shell.redundancy_reflns_obs 
_refine_ls_shell.wR_factor_all 
_refine_ls_shell.wR_factor_obs 
_refine_ls_shell.wR_factor_R_free 
_refine_ls_shell.wR_factor_R_work 
_refine_ls_shell.pdbx_R_complete 
_refine_ls_shell.pdbx_total_number_of_bins_used 
_refine_ls_shell.pdbx_phase_error 
_refine_ls_shell.pdbx_fsc_work 
_refine_ls_shell.pdbx_fsc_free 
_refine_ls_shell.R_factor_R_free 
'X-RAY DIFFRACTION' 1.55 1.77  . . 156 2715 92.00  . . . . 0.1645 . . . . . . . . . . . 0.2145 
'X-RAY DIFFRACTION' 1.78 2.23  . . 143 2986 100.00 . . . . 0.1542 . . . . . . . . . . . 0.1872 
'X-RAY DIFFRACTION' 2.24 34.21 . . 128 3099 100.00 . . . . 0.1539 . . . . . . . . . . . 0.1827 
# 
_struct.entry_id                     8QJ6 
_struct.title                        'Crystal structure of cytochrome domain 1 from PgcA' 
_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        8QJ6 
_struct_keywords.text            
'Geobacter sulfurreducens, cytochrome, extracellular electron transfer, mineral reduction., ELECTRON TRANSPORT' 
_struct_keywords.pdbx_keywords   'ELECTRON TRANSPORT' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
C N N 3 ? 
D N N 4 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    UNP 
_struct_ref.db_code                    Q74CB3_GEOSL 
_struct_ref.pdbx_db_accession          Q74CB3 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   DGQGLYAANCAACHGALATSEKKGTTLARLQSAVSANAGGMGFLSSLTSAQLQAIVDVLAVA 
_struct_ref.pdbx_align_begin           261 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              8QJ6 
_struct_ref_seq.pdbx_strand_id                A 
_struct_ref_seq.seq_align_beg                 25 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 86 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             Q74CB3 
_struct_ref_seq.db_align_beg                  261 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  322 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       4 
_struct_ref_seq.pdbx_auth_seq_align_end       65 
# 
loop_
_struct_ref_seq_dif.align_id 
_struct_ref_seq_dif.pdbx_pdb_id_code 
_struct_ref_seq_dif.mon_id 
_struct_ref_seq_dif.pdbx_pdb_strand_id 
_struct_ref_seq_dif.seq_num 
_struct_ref_seq_dif.pdbx_pdb_ins_code 
_struct_ref_seq_dif.pdbx_seq_db_name 
_struct_ref_seq_dif.pdbx_seq_db_accession_code 
_struct_ref_seq_dif.db_mon_id 
_struct_ref_seq_dif.pdbx_seq_db_seq_num 
_struct_ref_seq_dif.details 
_struct_ref_seq_dif.pdbx_auth_seq_num 
_struct_ref_seq_dif.pdbx_ordinal 
1 8QJ6 MET A 1  ? UNP Q74CB3 ? ? 'initiating methionine' -20 1  
1 8QJ6 LYS A 2  ? UNP Q74CB3 ? ? 'expression tag'        -19 2  
1 8QJ6 PHE A 3  ? UNP Q74CB3 ? ? 'expression tag'        -18 3  
1 8QJ6 LYS A 4  ? UNP Q74CB3 ? ? 'expression tag'        -17 4  
1 8QJ6 LEU A 5  ? UNP Q74CB3 ? ? 'expression tag'        -16 5  
1 8QJ6 ASN A 6  ? UNP Q74CB3 ? ? 'expression tag'        -15 6  
1 8QJ6 LEU A 7  ? UNP Q74CB3 ? ? 'expression tag'        -14 7  
1 8QJ6 ILE A 8  ? UNP Q74CB3 ? ? 'expression tag'        -13 8  
1 8QJ6 THR A 9  ? UNP Q74CB3 ? ? 'expression tag'        -12 9  
1 8QJ6 LEU A 10 ? UNP Q74CB3 ? ? 'expression tag'        -11 10 
1 8QJ6 ALA A 11 ? UNP Q74CB3 ? ? 'expression tag'        -10 11 
1 8QJ6 LEU A 12 ? UNP Q74CB3 ? ? 'expression tag'        -9  12 
1 8QJ6 LEU A 13 ? UNP Q74CB3 ? ? 'expression tag'        -8  13 
1 8QJ6 ALA A 14 ? UNP Q74CB3 ? ? 'expression tag'        -7  14 
1 8QJ6 ASN A 15 ? UNP Q74CB3 ? ? 'expression tag'        -6  15 
1 8QJ6 THR A 16 ? UNP Q74CB3 ? ? 'expression tag'        -5  16 
1 8QJ6 GLY A 17 ? UNP Q74CB3 ? ? 'expression tag'        -4  17 
1 8QJ6 LEU A 18 ? UNP Q74CB3 ? ? 'expression tag'        -3  18 
1 8QJ6 ALA A 19 ? UNP Q74CB3 ? ? 'expression tag'        -2  19 
1 8QJ6 VAL A 20 ? UNP Q74CB3 ? ? 'expression tag'        -1  20 
1 8QJ6 ALA A 21 ? UNP Q74CB3 ? ? 'expression tag'        0   21 
1 8QJ6 ALA A 22 ? UNP Q74CB3 ? ? 'expression tag'        1   22 
1 8QJ6 ASP A 23 ? UNP Q74CB3 ? ? 'expression tag'        2   23 
1 8QJ6 GLY A 24 ? UNP Q74CB3 ? ? 'expression tag'        3   24 
1 8QJ6 GLY A 87 ? UNP Q74CB3 ? ? 'expression tag'        66  25 
1 8QJ6 SER A 88 ? UNP Q74CB3 ? ? 'expression tag'        67  26 
1 8QJ6 GLY A 89 ? UNP Q74CB3 ? ? 'expression tag'        68  27 
1 8QJ6 TRP A 90 ? UNP Q74CB3 ? ? 'expression tag'        69  28 
1 8QJ6 SER A 91 ? UNP Q74CB3 ? ? 'expression tag'        70  29 
1 8QJ6 HIS A 92 ? UNP Q74CB3 ? ? 'expression tag'        71  30 
1 8QJ6 PRO A 93 ? UNP Q74CB3 ? ? 'expression tag'        72  31 
1 8QJ6 GLN A 94 ? UNP Q74CB3 ? ? 'expression tag'        73  32 
1 8QJ6 PHE A 95 ? UNP Q74CB3 ? ? 'expression tag'        74  33 
1 8QJ6 GLU A 96 ? UNP Q74CB3 ? ? 'expression tag'        75  34 
1 8QJ6 LYS A 97 ? UNP Q74CB3 ? ? 'expression tag'        76  35 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
loop_
_pdbx_struct_assembly_prop.biol_id 
_pdbx_struct_assembly_prop.type 
_pdbx_struct_assembly_prop.value 
_pdbx_struct_assembly_prop.details 
1 'ABSA (A^2)' 1100 ? 
1 MORE         -23  ? 
1 'SSA (A^2)'  3720 ? 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D 
# 
_pdbx_struct_assembly_auth_evidence.id                     1 
_pdbx_struct_assembly_auth_evidence.assembly_id            1 
_pdbx_struct_assembly_auth_evidence.experimental_support   none 
_pdbx_struct_assembly_auth_evidence.details                ? 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_struct_conf.conf_type_id 
_struct_conf.id 
_struct_conf.pdbx_PDB_helix_id 
_struct_conf.beg_label_comp_id 
_struct_conf.beg_label_asym_id 
_struct_conf.beg_label_seq_id 
_struct_conf.pdbx_beg_PDB_ins_code 
_struct_conf.end_label_comp_id 
_struct_conf.end_label_asym_id 
_struct_conf.end_label_seq_id 
_struct_conf.pdbx_end_PDB_ins_code 
_struct_conf.beg_auth_comp_id 
_struct_conf.beg_auth_asym_id 
_struct_conf.beg_auth_seq_id 
_struct_conf.end_auth_comp_id 
_struct_conf.end_auth_asym_id 
_struct_conf.end_auth_seq_id 
_struct_conf.pdbx_PDB_helix_class 
_struct_conf.details 
_struct_conf.pdbx_PDB_helix_length 
HELX_P HELX_P1 AA1 GLY A 26 ? CYS A 34 ? GLY A 5  CYS A 13 1 ? 9  
HELX_P HELX_P2 AA2 CYS A 34 ? GLY A 39 ? CYS A 13 GLY A 18 1 ? 6  
HELX_P HELX_P3 AA3 ALA A 40 ? SER A 44 ? ALA A 19 SER A 23 5 ? 5  
HELX_P HELX_P4 AA4 THR A 50 ? ALA A 60 ? THR A 29 ALA A 39 1 ? 11 
HELX_P HELX_P5 AA5 ASN A 61 ? SER A 69 ? ASN A 40 SER A 48 5 ? 9  
HELX_P HELX_P6 AA6 THR A 72 ? VAL A 85 ? THR A 51 VAL A 64 1 ? 14 
# 
_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 none ? A CYS 34 SG  ? ? ? 1_555 C HEC . CAB ? ? A CYS 13  A HEC 102 1_555 ? ? ? ? ? ? ? 1.762 ? ? 
covale2 covale none ? A CYS 37 SG  ? ? ? 1_555 C HEC . CAC ? ? A CYS 16  A HEC 102 1_555 ? ? ? ? ? ? ? 1.786 ? ? 
metalc1 metalc ?    ? A HIS 38 NE2 ? ? ? 1_555 C HEC . FE  ? ? A HIS 17  A HEC 102 1_555 ? ? ? ? ? ? ? 2.008 ? ? 
metalc2 metalc ?    ? A MET 65 SD  ? ? ? 1_555 C HEC . FE  ? ? A MET 44  A HEC 102 1_555 ? ? ? ? ? ? ? 2.412 ? ? 
metalc3 metalc ?    ? B NA  .  NA  ? ? ? 1_555 D HOH . O   ? ? A NA  101 A HOH 207 8_555 ? ? ? ? ? ? ? 2.999 ? ? 
# 
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 38 ? A HIS 17  ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 NA ? C HEC .  ? A HEC 102 ? 1_555 95.1  ? 
2  NE2 ? A HIS 38 ? A HIS 17  ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 NB ? C HEC .  ? A HEC 102 ? 1_555 86.1  ? 
3  NA  ? C HEC .  ? A HEC 102 ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 NB ? C HEC .  ? A HEC 102 ? 1_555 90.2  ? 
4  NE2 ? A HIS 38 ? A HIS 17  ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 NC ? C HEC .  ? A HEC 102 ? 1_555 78.5  ? 
5  NA  ? C HEC .  ? A HEC 102 ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 NC ? C HEC .  ? A HEC 102 ? 1_555 173.6 ? 
6  NB  ? C HEC .  ? A HEC 102 ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 NC ? C HEC .  ? A HEC 102 ? 1_555 90.1  ? 
7  NE2 ? A HIS 38 ? A HIS 17  ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 ND ? C HEC .  ? A HEC 102 ? 1_555 91.7  ? 
8  NA  ? C HEC .  ? A HEC 102 ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 ND ? C HEC .  ? A HEC 102 ? 1_555 91.1  ? 
9  NB  ? C HEC .  ? A HEC 102 ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 ND ? C HEC .  ? A HEC 102 ? 1_555 177.5 ? 
10 NC  ? C HEC .  ? A HEC 102 ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 ND ? C HEC .  ? A HEC 102 ? 1_555 88.3  ? 
11 NE2 ? A HIS 38 ? A HIS 17  ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 SD ? A MET 65 ? A MET 44  ? 1_555 178.5 ? 
12 NA  ? C HEC .  ? A HEC 102 ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 SD ? A MET 65 ? A MET 44  ? 1_555 85.9  ? 
13 NB  ? C HEC .  ? A HEC 102 ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 SD ? A MET 65 ? A MET 44  ? 1_555 95.0  ? 
14 NC  ? C HEC .  ? A HEC 102 ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 SD ? A MET 65 ? A MET 44  ? 1_555 100.5 ? 
15 ND  ? C HEC .  ? A HEC 102 ? 1_555 FE ? C HEC . ? A HEC 102 ? 1_555 SD ? A MET 65 ? A MET 44  ? 1_555 87.2  ? 
# 
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 HEC C . ? CYS A 34 ? HEC A 102 ? 1_555 CYS A 13 ? 1_555 CAB SG CYS 2 HEC None Heme/heme-like 
2 HEC C . ? CYS A 37 ? HEC A 102 ? 1_555 CYS A 16 ? 1_555 CAC SG CYS 3 HEC None Heme/heme-like 
# 
_pdbx_entry_details.entry_id                   8QJ6 
_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_close_contact.id 
_pdbx_validate_close_contact.PDB_model_num 
_pdbx_validate_close_contact.auth_atom_id_1 
_pdbx_validate_close_contact.auth_asym_id_1 
_pdbx_validate_close_contact.auth_comp_id_1 
_pdbx_validate_close_contact.auth_seq_id_1 
_pdbx_validate_close_contact.PDB_ins_code_1 
_pdbx_validate_close_contact.label_alt_id_1 
_pdbx_validate_close_contact.auth_atom_id_2 
_pdbx_validate_close_contact.auth_asym_id_2 
_pdbx_validate_close_contact.auth_comp_id_2 
_pdbx_validate_close_contact.auth_seq_id_2 
_pdbx_validate_close_contact.PDB_ins_code_2 
_pdbx_validate_close_contact.label_alt_id_2 
_pdbx_validate_close_contact.dist 
1 1 O A HOH 255 ? ? O A HOH 266 ? ? 1.93 
2 1 O A HOH 243 ? ? O A HOH 247 ? ? 1.95 
3 1 O A HOH 240 ? ? O A HOH 267 ? ? 2.10 
4 1 O A HOH 232 ? ? O A HOH 261 ? ? 2.11 
5 1 O A HOH 246 ? ? O A HOH 256 ? ? 2.13 
6 1 O A HOH 258 ? ? O A HOH 262 ? ? 2.19 
# 
_pdbx_validate_symm_contact.id                1 
_pdbx_validate_symm_contact.PDB_model_num     1 
_pdbx_validate_symm_contact.auth_atom_id_1    O 
_pdbx_validate_symm_contact.auth_asym_id_1    A 
_pdbx_validate_symm_contact.auth_comp_id_1    HOH 
_pdbx_validate_symm_contact.auth_seq_id_1     239 
_pdbx_validate_symm_contact.PDB_ins_code_1    ? 
_pdbx_validate_symm_contact.label_alt_id_1    ? 
_pdbx_validate_symm_contact.site_symmetry_1   1_555 
_pdbx_validate_symm_contact.auth_atom_id_2    O 
_pdbx_validate_symm_contact.auth_asym_id_2    A 
_pdbx_validate_symm_contact.auth_comp_id_2    HOH 
_pdbx_validate_symm_contact.auth_seq_id_2     251 
_pdbx_validate_symm_contact.PDB_ins_code_2    ? 
_pdbx_validate_symm_contact.label_alt_id_2    ? 
_pdbx_validate_symm_contact.site_symmetry_2   8_555 
_pdbx_validate_symm_contact.dist              1.95 
# 
_pdbx_validate_torsion.id              1 
_pdbx_validate_torsion.PDB_model_num   1 
_pdbx_validate_torsion.auth_comp_id    CYS 
_pdbx_validate_torsion.auth_asym_id    A 
_pdbx_validate_torsion.auth_seq_id     13 
_pdbx_validate_torsion.PDB_ins_code    ? 
_pdbx_validate_torsion.label_alt_id    ? 
_pdbx_validate_torsion.phi             -132.06 
_pdbx_validate_torsion.psi             -34.79 
# 
loop_
_pdbx_unobs_or_zero_occ_residues.id 
_pdbx_unobs_or_zero_occ_residues.PDB_model_num 
_pdbx_unobs_or_zero_occ_residues.polymer_flag 
_pdbx_unobs_or_zero_occ_residues.occupancy_flag 
_pdbx_unobs_or_zero_occ_residues.auth_asym_id 
_pdbx_unobs_or_zero_occ_residues.auth_comp_id 
_pdbx_unobs_or_zero_occ_residues.auth_seq_id 
_pdbx_unobs_or_zero_occ_residues.PDB_ins_code 
_pdbx_unobs_or_zero_occ_residues.label_asym_id 
_pdbx_unobs_or_zero_occ_residues.label_comp_id 
_pdbx_unobs_or_zero_occ_residues.label_seq_id 
1  1 Y 1 A MET -20 ? A MET 1  
2  1 Y 1 A LYS -19 ? A LYS 2  
3  1 Y 1 A PHE -18 ? A PHE 3  
4  1 Y 1 A LYS -17 ? A LYS 4  
5  1 Y 1 A LEU -16 ? A LEU 5  
6  1 Y 1 A ASN -15 ? A ASN 6  
7  1 Y 1 A LEU -14 ? A LEU 7  
8  1 Y 1 A ILE -13 ? A ILE 8  
9  1 Y 1 A THR -12 ? A THR 9  
10 1 Y 1 A LEU -11 ? A LEU 10 
11 1 Y 1 A ALA -10 ? A ALA 11 
12 1 Y 1 A LEU -9  ? A LEU 12 
13 1 Y 1 A LEU -8  ? A LEU 13 
14 1 Y 1 A ALA -7  ? A ALA 14 
15 1 Y 1 A ASN -6  ? A ASN 15 
16 1 Y 1 A THR -5  ? A THR 16 
17 1 Y 1 A GLY -4  ? A GLY 17 
18 1 Y 1 A LEU -3  ? A LEU 18 
19 1 Y 1 A ALA -2  ? A ALA 19 
20 1 Y 1 A VAL -1  ? A VAL 20 
21 1 Y 1 A ALA 0   ? A ALA 21 
22 1 Y 1 A ALA 65  ? A ALA 86 
23 1 Y 1 A GLY 66  ? A GLY 87 
24 1 Y 1 A SER 67  ? A SER 88 
25 1 Y 1 A GLY 68  ? A GLY 89 
26 1 Y 1 A TRP 69  ? A TRP 90 
27 1 Y 1 A SER 70  ? A SER 91 
28 1 Y 1 A HIS 71  ? A HIS 92 
29 1 Y 1 A PRO 72  ? A PRO 93 
30 1 Y 1 A GLN 73  ? A GLN 94 
31 1 Y 1 A PHE 74  ? A PHE 95 
32 1 Y 1 A GLU 75  ? A GLU 96 
33 1 Y 1 A LYS 76  ? A LYS 97 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_ordinal 
ALA N    N  N N 1   
ALA CA   C  N S 2   
ALA C    C  N N 3   
ALA O    O  N N 4   
ALA CB   C  N N 5   
ALA OXT  O  N N 6   
ALA H    H  N N 7   
ALA H2   H  N N 8   
ALA HA   H  N N 9   
ALA HB1  H  N N 10  
ALA HB2  H  N N 11  
ALA HB3  H  N N 12  
ALA HXT  H  N N 13  
ARG N    N  N N 14  
ARG CA   C  N S 15  
ARG C    C  N N 16  
ARG O    O  N N 17  
ARG CB   C  N N 18  
ARG CG   C  N N 19  
ARG CD   C  N N 20  
ARG NE   N  N N 21  
ARG CZ   C  N N 22  
ARG NH1  N  N N 23  
ARG NH2  N  N N 24  
ARG OXT  O  N N 25  
ARG H    H  N N 26  
ARG H2   H  N N 27  
ARG HA   H  N N 28  
ARG HB2  H  N N 29  
ARG HB3  H  N N 30  
ARG HG2  H  N N 31  
ARG HG3  H  N N 32  
ARG HD2  H  N N 33  
ARG HD3  H  N N 34  
ARG HE   H  N N 35  
ARG HH11 H  N N 36  
ARG HH12 H  N N 37  
ARG HH21 H  N N 38  
ARG HH22 H  N N 39  
ARG HXT  H  N N 40  
ASN N    N  N N 41  
ASN CA   C  N S 42  
ASN C    C  N N 43  
ASN O    O  N N 44  
ASN CB   C  N N 45  
ASN CG   C  N N 46  
ASN OD1  O  N N 47  
ASN ND2  N  N N 48  
ASN OXT  O  N N 49  
ASN H    H  N N 50  
ASN H2   H  N N 51  
ASN HA   H  N N 52  
ASN HB2  H  N N 53  
ASN HB3  H  N N 54  
ASN HD21 H  N N 55  
ASN HD22 H  N N 56  
ASN HXT  H  N N 57  
ASP N    N  N N 58  
ASP CA   C  N S 59  
ASP C    C  N N 60  
ASP O    O  N N 61  
ASP CB   C  N N 62  
ASP CG   C  N N 63  
ASP OD1  O  N N 64  
ASP OD2  O  N N 65  
ASP OXT  O  N N 66  
ASP H    H  N N 67  
ASP H2   H  N N 68  
ASP HA   H  N N 69  
ASP HB2  H  N N 70  
ASP HB3  H  N N 71  
ASP HD2  H  N N 72  
ASP HXT  H  N N 73  
CYS N    N  N N 74  
CYS CA   C  N R 75  
CYS C    C  N N 76  
CYS O    O  N N 77  
CYS CB   C  N N 78  
CYS SG   S  N N 79  
CYS OXT  O  N N 80  
CYS H    H  N N 81  
CYS H2   H  N N 82  
CYS HA   H  N N 83  
CYS HB2  H  N N 84  
CYS HB3  H  N N 85  
CYS HG   H  N N 86  
CYS HXT  H  N N 87  
GLN N    N  N N 88  
GLN CA   C  N S 89  
GLN C    C  N N 90  
GLN O    O  N N 91  
GLN CB   C  N N 92  
GLN CG   C  N N 93  
GLN CD   C  N N 94  
GLN OE1  O  N N 95  
GLN NE2  N  N N 96  
GLN OXT  O  N N 97  
GLN H    H  N N 98  
GLN H2   H  N N 99  
GLN HA   H  N N 100 
GLN HB2  H  N N 101 
GLN HB3  H  N N 102 
GLN HG2  H  N N 103 
GLN HG3  H  N N 104 
GLN HE21 H  N N 105 
GLN HE22 H  N N 106 
GLN HXT  H  N N 107 
GLU N    N  N N 108 
GLU CA   C  N S 109 
GLU C    C  N N 110 
GLU O    O  N N 111 
GLU CB   C  N N 112 
GLU CG   C  N N 113 
GLU CD   C  N N 114 
GLU OE1  O  N N 115 
GLU OE2  O  N N 116 
GLU OXT  O  N N 117 
GLU H    H  N N 118 
GLU H2   H  N N 119 
GLU HA   H  N N 120 
GLU HB2  H  N N 121 
GLU HB3  H  N N 122 
GLU HG2  H  N N 123 
GLU HG3  H  N N 124 
GLU HE2  H  N N 125 
GLU HXT  H  N N 126 
GLY N    N  N N 127 
GLY CA   C  N N 128 
GLY C    C  N N 129 
GLY O    O  N N 130 
GLY OXT  O  N N 131 
GLY H    H  N N 132 
GLY H2   H  N N 133 
GLY HA2  H  N N 134 
GLY HA3  H  N N 135 
GLY HXT  H  N N 136 
HEC FE   FE N N 137 
HEC CHA  C  N N 138 
HEC CHB  C  N N 139 
HEC CHC  C  N N 140 
HEC CHD  C  N N 141 
HEC NA   N  Y N 142 
HEC C1A  C  Y N 143 
HEC C2A  C  Y N 144 
HEC C3A  C  Y N 145 
HEC C4A  C  Y N 146 
HEC CMA  C  N N 147 
HEC CAA  C  N N 148 
HEC CBA  C  N N 149 
HEC CGA  C  N N 150 
HEC O1A  O  N N 151 
HEC O2A  O  N N 152 
HEC NB   N  Y N 153 
HEC C1B  C  Y N 154 
HEC C2B  C  Y N 155 
HEC C3B  C  Y N 156 
HEC C4B  C  Y N 157 
HEC CMB  C  N N 158 
HEC CAB  C  N N 159 
HEC CBB  C  N N 160 
HEC NC   N  Y N 161 
HEC C1C  C  Y N 162 
HEC C2C  C  Y N 163 
HEC C3C  C  Y N 164 
HEC C4C  C  Y N 165 
HEC CMC  C  N N 166 
HEC CAC  C  N N 167 
HEC CBC  C  N N 168 
HEC ND   N  Y N 169 
HEC C1D  C  Y N 170 
HEC C2D  C  Y N 171 
HEC C3D  C  Y N 172 
HEC C4D  C  Y N 173 
HEC CMD  C  N N 174 
HEC CAD  C  N N 175 
HEC CBD  C  N N 176 
HEC CGD  C  N N 177 
HEC O1D  O  N N 178 
HEC O2D  O  N N 179 
HEC HHA  H  N N 180 
HEC HHB  H  N N 181 
HEC HHC  H  N N 182 
HEC HHD  H  N N 183 
HEC HMA1 H  N N 184 
HEC HMA2 H  N N 185 
HEC HMA3 H  N N 186 
HEC HAA1 H  N N 187 
HEC HAA2 H  N N 188 
HEC HBA1 H  N N 189 
HEC HBA2 H  N N 190 
HEC H2A  H  N N 191 
HEC HMB1 H  N N 192 
HEC HMB2 H  N N 193 
HEC HMB3 H  N N 194 
HEC HAB  H  N N 195 
HEC HBB1 H  N N 196 
HEC HBB2 H  N N 197 
HEC HBB3 H  N N 198 
HEC HMC1 H  N N 199 
HEC HMC2 H  N N 200 
HEC HMC3 H  N N 201 
HEC HAC  H  N N 202 
HEC HBC1 H  N N 203 
HEC HBC2 H  N N 204 
HEC HBC3 H  N N 205 
HEC HMD1 H  N N 206 
HEC HMD2 H  N N 207 
HEC HMD3 H  N N 208 
HEC HAD1 H  N N 209 
HEC HAD2 H  N N 210 
HEC HBD1 H  N N 211 
HEC HBD2 H  N N 212 
HEC H2D  H  N N 213 
HIS N    N  N N 214 
HIS CA   C  N S 215 
HIS C    C  N N 216 
HIS O    O  N N 217 
HIS CB   C  N N 218 
HIS CG   C  Y N 219 
HIS ND1  N  Y N 220 
HIS CD2  C  Y N 221 
HIS CE1  C  Y N 222 
HIS NE2  N  Y N 223 
HIS OXT  O  N N 224 
HIS H    H  N N 225 
HIS H2   H  N N 226 
HIS HA   H  N N 227 
HIS HB2  H  N N 228 
HIS HB3  H  N N 229 
HIS HD1  H  N N 230 
HIS HD2  H  N N 231 
HIS HE1  H  N N 232 
HIS HE2  H  N N 233 
HIS HXT  H  N N 234 
HOH O    O  N N 235 
HOH H1   H  N N 236 
HOH H2   H  N N 237 
ILE N    N  N N 238 
ILE CA   C  N S 239 
ILE C    C  N N 240 
ILE O    O  N N 241 
ILE CB   C  N S 242 
ILE CG1  C  N N 243 
ILE CG2  C  N N 244 
ILE CD1  C  N N 245 
ILE OXT  O  N N 246 
ILE H    H  N N 247 
ILE H2   H  N N 248 
ILE HA   H  N N 249 
ILE HB   H  N N 250 
ILE HG12 H  N N 251 
ILE HG13 H  N N 252 
ILE HG21 H  N N 253 
ILE HG22 H  N N 254 
ILE HG23 H  N N 255 
ILE HD11 H  N N 256 
ILE HD12 H  N N 257 
ILE HD13 H  N N 258 
ILE HXT  H  N N 259 
LEU N    N  N N 260 
LEU CA   C  N S 261 
LEU C    C  N N 262 
LEU O    O  N N 263 
LEU CB   C  N N 264 
LEU CG   C  N N 265 
LEU CD1  C  N N 266 
LEU CD2  C  N N 267 
LEU OXT  O  N N 268 
LEU H    H  N N 269 
LEU H2   H  N N 270 
LEU HA   H  N N 271 
LEU HB2  H  N N 272 
LEU HB3  H  N N 273 
LEU HG   H  N N 274 
LEU HD11 H  N N 275 
LEU HD12 H  N N 276 
LEU HD13 H  N N 277 
LEU HD21 H  N N 278 
LEU HD22 H  N N 279 
LEU HD23 H  N N 280 
LEU HXT  H  N N 281 
LYS N    N  N N 282 
LYS CA   C  N S 283 
LYS C    C  N N 284 
LYS O    O  N N 285 
LYS CB   C  N N 286 
LYS CG   C  N N 287 
LYS CD   C  N N 288 
LYS CE   C  N N 289 
LYS NZ   N  N N 290 
LYS OXT  O  N N 291 
LYS H    H  N N 292 
LYS H2   H  N N 293 
LYS HA   H  N N 294 
LYS HB2  H  N N 295 
LYS HB3  H  N N 296 
LYS HG2  H  N N 297 
LYS HG3  H  N N 298 
LYS HD2  H  N N 299 
LYS HD3  H  N N 300 
LYS HE2  H  N N 301 
LYS HE3  H  N N 302 
LYS HZ1  H  N N 303 
LYS HZ2  H  N N 304 
LYS HZ3  H  N N 305 
LYS HXT  H  N N 306 
MET N    N  N N 307 
MET CA   C  N S 308 
MET C    C  N N 309 
MET O    O  N N 310 
MET CB   C  N N 311 
MET CG   C  N N 312 
MET SD   S  N N 313 
MET CE   C  N N 314 
MET OXT  O  N N 315 
MET H    H  N N 316 
MET H2   H  N N 317 
MET HA   H  N N 318 
MET HB2  H  N N 319 
MET HB3  H  N N 320 
MET HG2  H  N N 321 
MET HG3  H  N N 322 
MET HE1  H  N N 323 
MET HE2  H  N N 324 
MET HE3  H  N N 325 
MET HXT  H  N N 326 
NA  NA   NA N N 327 
PHE N    N  N N 328 
PHE CA   C  N S 329 
PHE C    C  N N 330 
PHE O    O  N N 331 
PHE CB   C  N N 332 
PHE CG   C  Y N 333 
PHE CD1  C  Y N 334 
PHE CD2  C  Y N 335 
PHE CE1  C  Y N 336 
PHE CE2  C  Y N 337 
PHE CZ   C  Y N 338 
PHE OXT  O  N N 339 
PHE H    H  N N 340 
PHE H2   H  N N 341 
PHE HA   H  N N 342 
PHE HB2  H  N N 343 
PHE HB3  H  N N 344 
PHE HD1  H  N N 345 
PHE HD2  H  N N 346 
PHE HE1  H  N N 347 
PHE HE2  H  N N 348 
PHE HZ   H  N N 349 
PHE HXT  H  N N 350 
PRO N    N  N N 351 
PRO CA   C  N S 352 
PRO C    C  N N 353 
PRO O    O  N N 354 
PRO CB   C  N N 355 
PRO CG   C  N N 356 
PRO CD   C  N N 357 
PRO OXT  O  N N 358 
PRO H    H  N N 359 
PRO HA   H  N N 360 
PRO HB2  H  N N 361 
PRO HB3  H  N N 362 
PRO HG2  H  N N 363 
PRO HG3  H  N N 364 
PRO HD2  H  N N 365 
PRO HD3  H  N N 366 
PRO HXT  H  N N 367 
SER N    N  N N 368 
SER CA   C  N S 369 
SER C    C  N N 370 
SER O    O  N N 371 
SER CB   C  N N 372 
SER OG   O  N N 373 
SER OXT  O  N N 374 
SER H    H  N N 375 
SER H2   H  N N 376 
SER HA   H  N N 377 
SER HB2  H  N N 378 
SER HB3  H  N N 379 
SER HG   H  N N 380 
SER HXT  H  N N 381 
THR N    N  N N 382 
THR CA   C  N S 383 
THR C    C  N N 384 
THR O    O  N N 385 
THR CB   C  N R 386 
THR OG1  O  N N 387 
THR CG2  C  N N 388 
THR OXT  O  N N 389 
THR H    H  N N 390 
THR H2   H  N N 391 
THR HA   H  N N 392 
THR HB   H  N N 393 
THR HG1  H  N N 394 
THR HG21 H  N N 395 
THR HG22 H  N N 396 
THR HG23 H  N N 397 
THR HXT  H  N N 398 
TRP N    N  N N 399 
TRP CA   C  N S 400 
TRP C    C  N N 401 
TRP O    O  N N 402 
TRP CB   C  N N 403 
TRP CG   C  Y N 404 
TRP CD1  C  Y N 405 
TRP CD2  C  Y N 406 
TRP NE1  N  Y N 407 
TRP CE2  C  Y N 408 
TRP CE3  C  Y N 409 
TRP CZ2  C  Y N 410 
TRP CZ3  C  Y N 411 
TRP CH2  C  Y N 412 
TRP OXT  O  N N 413 
TRP H    H  N N 414 
TRP H2   H  N N 415 
TRP HA   H  N N 416 
TRP HB2  H  N N 417 
TRP HB3  H  N N 418 
TRP HD1  H  N N 419 
TRP HE1  H  N N 420 
TRP HE3  H  N N 421 
TRP HZ2  H  N N 422 
TRP HZ3  H  N N 423 
TRP HH2  H  N N 424 
TRP HXT  H  N N 425 
TYR N    N  N N 426 
TYR CA   C  N S 427 
TYR C    C  N N 428 
TYR O    O  N N 429 
TYR CB   C  N N 430 
TYR CG   C  Y N 431 
TYR CD1  C  Y N 432 
TYR CD2  C  Y N 433 
TYR CE1  C  Y N 434 
TYR CE2  C  Y N 435 
TYR CZ   C  Y N 436 
TYR OH   O  N N 437 
TYR OXT  O  N N 438 
TYR H    H  N N 439 
TYR H2   H  N N 440 
TYR HA   H  N N 441 
TYR HB2  H  N N 442 
TYR HB3  H  N N 443 
TYR HD1  H  N N 444 
TYR HD2  H  N N 445 
TYR HE1  H  N N 446 
TYR HE2  H  N N 447 
TYR HH   H  N N 448 
TYR HXT  H  N N 449 
VAL N    N  N N 450 
VAL CA   C  N S 451 
VAL C    C  N N 452 
VAL O    O  N N 453 
VAL CB   C  N N 454 
VAL CG1  C  N N 455 
VAL CG2  C  N N 456 
VAL OXT  O  N N 457 
VAL H    H  N N 458 
VAL H2   H  N N 459 
VAL HA   H  N N 460 
VAL HB   H  N N 461 
VAL HG11 H  N N 462 
VAL HG12 H  N N 463 
VAL HG13 H  N N 464 
VAL HG21 H  N N 465 
VAL HG22 H  N N 466 
VAL HG23 H  N N 467 
VAL HXT  H  N N 468 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
ALA N   CA   sing N N 1   
ALA N   H    sing N N 2   
ALA N   H2   sing N N 3   
ALA CA  C    sing N N 4   
ALA CA  CB   sing N N 5   
ALA CA  HA   sing N N 6   
ALA C   O    doub N N 7   
ALA C   OXT  sing N N 8   
ALA CB  HB1  sing N N 9   
ALA CB  HB2  sing N N 10  
ALA CB  HB3  sing N N 11  
ALA OXT HXT  sing N N 12  
ARG N   CA   sing N N 13  
ARG N   H    sing N N 14  
ARG N   H2   sing N N 15  
ARG CA  C    sing N N 16  
ARG CA  CB   sing N N 17  
ARG CA  HA   sing N N 18  
ARG C   O    doub N N 19  
ARG C   OXT  sing N N 20  
ARG CB  CG   sing N N 21  
ARG CB  HB2  sing N N 22  
ARG CB  HB3  sing N N 23  
ARG CG  CD   sing N N 24  
ARG CG  HG2  sing N N 25  
ARG CG  HG3  sing N N 26  
ARG CD  NE   sing N N 27  
ARG CD  HD2  sing N N 28  
ARG CD  HD3  sing N N 29  
ARG NE  CZ   sing N N 30  
ARG NE  HE   sing N N 31  
ARG CZ  NH1  sing N N 32  
ARG CZ  NH2  doub N N 33  
ARG NH1 HH11 sing N N 34  
ARG NH1 HH12 sing N N 35  
ARG NH2 HH21 sing N N 36  
ARG NH2 HH22 sing N N 37  
ARG OXT HXT  sing N N 38  
ASN N   CA   sing N N 39  
ASN N   H    sing N N 40  
ASN N   H2   sing N N 41  
ASN CA  C    sing N N 42  
ASN CA  CB   sing N N 43  
ASN CA  HA   sing N N 44  
ASN C   O    doub N N 45  
ASN C   OXT  sing N N 46  
ASN CB  CG   sing N N 47  
ASN CB  HB2  sing N N 48  
ASN CB  HB3  sing N N 49  
ASN CG  OD1  doub N N 50  
ASN CG  ND2  sing N N 51  
ASN ND2 HD21 sing N N 52  
ASN ND2 HD22 sing N N 53  
ASN OXT HXT  sing N N 54  
ASP N   CA   sing N N 55  
ASP N   H    sing N N 56  
ASP N   H2   sing N N 57  
ASP CA  C    sing N N 58  
ASP CA  CB   sing N N 59  
ASP CA  HA   sing N N 60  
ASP C   O    doub N N 61  
ASP C   OXT  sing N N 62  
ASP CB  CG   sing N N 63  
ASP CB  HB2  sing N N 64  
ASP CB  HB3  sing N N 65  
ASP CG  OD1  doub N N 66  
ASP CG  OD2  sing N N 67  
ASP OD2 HD2  sing N N 68  
ASP OXT HXT  sing N N 69  
CYS N   CA   sing N N 70  
CYS N   H    sing N N 71  
CYS N   H2   sing N N 72  
CYS CA  C    sing N N 73  
CYS CA  CB   sing N N 74  
CYS CA  HA   sing N N 75  
CYS C   O    doub N N 76  
CYS C   OXT  sing N N 77  
CYS CB  SG   sing N N 78  
CYS CB  HB2  sing N N 79  
CYS CB  HB3  sing N N 80  
CYS SG  HG   sing N N 81  
CYS OXT HXT  sing N N 82  
GLN N   CA   sing N N 83  
GLN N   H    sing N N 84  
GLN N   H2   sing N N 85  
GLN CA  C    sing N N 86  
GLN CA  CB   sing N N 87  
GLN CA  HA   sing N N 88  
GLN C   O    doub N N 89  
GLN C   OXT  sing N N 90  
GLN CB  CG   sing N N 91  
GLN CB  HB2  sing N N 92  
GLN CB  HB3  sing N N 93  
GLN CG  CD   sing N N 94  
GLN CG  HG2  sing N N 95  
GLN CG  HG3  sing N N 96  
GLN CD  OE1  doub N N 97  
GLN CD  NE2  sing N N 98  
GLN NE2 HE21 sing N N 99  
GLN NE2 HE22 sing N N 100 
GLN OXT HXT  sing N N 101 
GLU N   CA   sing N N 102 
GLU N   H    sing N N 103 
GLU N   H2   sing N N 104 
GLU CA  C    sing N N 105 
GLU CA  CB   sing N N 106 
GLU CA  HA   sing N N 107 
GLU C   O    doub N N 108 
GLU C   OXT  sing N N 109 
GLU CB  CG   sing N N 110 
GLU CB  HB2  sing N N 111 
GLU CB  HB3  sing N N 112 
GLU CG  CD   sing N N 113 
GLU CG  HG2  sing N N 114 
GLU CG  HG3  sing N N 115 
GLU CD  OE1  doub N N 116 
GLU CD  OE2  sing N N 117 
GLU OE2 HE2  sing N N 118 
GLU OXT HXT  sing N N 119 
GLY N   CA   sing N N 120 
GLY N   H    sing N N 121 
GLY N   H2   sing N N 122 
GLY CA  C    sing N N 123 
GLY CA  HA2  sing N N 124 
GLY CA  HA3  sing N N 125 
GLY C   O    doub N N 126 
GLY C   OXT  sing N N 127 
GLY OXT HXT  sing N N 128 
HEC FE  NA   sing N N 129 
HEC FE  NB   sing N N 130 
HEC FE  NC   sing N N 131 
HEC FE  ND   sing N N 132 
HEC CHA C1A  doub N N 133 
HEC CHA C4D  sing N N 134 
HEC CHA HHA  sing N N 135 
HEC CHB C4A  doub N N 136 
HEC CHB C1B  sing N N 137 
HEC CHB HHB  sing N N 138 
HEC CHC C4B  doub N N 139 
HEC CHC C1C  sing N N 140 
HEC CHC HHC  sing N N 141 
HEC CHD C4C  doub N N 142 
HEC CHD C1D  sing N N 143 
HEC CHD HHD  sing N N 144 
HEC NA  C1A  sing Y N 145 
HEC NA  C4A  sing Y N 146 
HEC C1A C2A  sing Y N 147 
HEC C2A C3A  doub Y N 148 
HEC C2A CAA  sing N N 149 
HEC C3A C4A  sing Y N 150 
HEC C3A CMA  sing N N 151 
HEC CMA HMA1 sing N N 152 
HEC CMA HMA2 sing N N 153 
HEC CMA HMA3 sing N N 154 
HEC CAA CBA  sing N N 155 
HEC CAA HAA1 sing N N 156 
HEC CAA HAA2 sing N N 157 
HEC CBA CGA  sing N N 158 
HEC CBA HBA1 sing N N 159 
HEC CBA HBA2 sing N N 160 
HEC CGA O1A  doub N N 161 
HEC CGA O2A  sing N N 162 
HEC O2A H2A  sing N N 163 
HEC NB  C1B  sing Y N 164 
HEC NB  C4B  sing Y N 165 
HEC C1B C2B  doub Y N 166 
HEC C2B C3B  sing Y N 167 
HEC C2B CMB  sing N N 168 
HEC C3B C4B  sing Y N 169 
HEC C3B CAB  doub N E 170 
HEC CMB HMB1 sing N N 171 
HEC CMB HMB2 sing N N 172 
HEC CMB HMB3 sing N N 173 
HEC CAB CBB  sing N N 174 
HEC CAB HAB  sing N N 175 
HEC CBB HBB1 sing N N 176 
HEC CBB HBB2 sing N N 177 
HEC CBB HBB3 sing N N 178 
HEC NC  C1C  sing Y N 179 
HEC NC  C4C  sing Y N 180 
HEC C1C C2C  doub Y N 181 
HEC C2C C3C  sing Y N 182 
HEC C2C CMC  sing N N 183 
HEC C3C C4C  sing Y N 184 
HEC C3C CAC  doub N E 185 
HEC CMC HMC1 sing N N 186 
HEC CMC HMC2 sing N N 187 
HEC CMC HMC3 sing N N 188 
HEC CAC CBC  sing N N 189 
HEC CAC HAC  sing N N 190 
HEC CBC HBC1 sing N N 191 
HEC CBC HBC2 sing N N 192 
HEC CBC HBC3 sing N N 193 
HEC ND  C1D  sing Y N 194 
HEC ND  C4D  sing Y N 195 
HEC C1D C2D  doub Y N 196 
HEC C2D C3D  sing Y N 197 
HEC C2D CMD  sing N N 198 
HEC C3D C4D  doub Y N 199 
HEC C3D CAD  sing N N 200 
HEC CMD HMD1 sing N N 201 
HEC CMD HMD2 sing N N 202 
HEC CMD HMD3 sing N N 203 
HEC CAD CBD  sing N N 204 
HEC CAD HAD1 sing N N 205 
HEC CAD HAD2 sing N N 206 
HEC CBD CGD  sing N N 207 
HEC CBD HBD1 sing N N 208 
HEC CBD HBD2 sing N N 209 
HEC CGD O1D  doub N N 210 
HEC CGD O2D  sing N N 211 
HEC O2D H2D  sing N N 212 
HIS N   CA   sing N N 213 
HIS N   H    sing N N 214 
HIS N   H2   sing N N 215 
HIS CA  C    sing N N 216 
HIS CA  CB   sing N N 217 
HIS CA  HA   sing N N 218 
HIS C   O    doub N N 219 
HIS C   OXT  sing N N 220 
HIS CB  CG   sing N N 221 
HIS CB  HB2  sing N N 222 
HIS CB  HB3  sing N N 223 
HIS CG  ND1  sing Y N 224 
HIS CG  CD2  doub Y N 225 
HIS ND1 CE1  doub Y N 226 
HIS ND1 HD1  sing N N 227 
HIS CD2 NE2  sing Y N 228 
HIS CD2 HD2  sing N N 229 
HIS CE1 NE2  sing Y N 230 
HIS CE1 HE1  sing N N 231 
HIS NE2 HE2  sing N N 232 
HIS OXT HXT  sing N N 233 
HOH O   H1   sing N N 234 
HOH O   H2   sing N N 235 
ILE N   CA   sing N N 236 
ILE N   H    sing N N 237 
ILE N   H2   sing N N 238 
ILE CA  C    sing N N 239 
ILE CA  CB   sing N N 240 
ILE CA  HA   sing N N 241 
ILE C   O    doub N N 242 
ILE C   OXT  sing N N 243 
ILE CB  CG1  sing N N 244 
ILE CB  CG2  sing N N 245 
ILE CB  HB   sing N N 246 
ILE CG1 CD1  sing N N 247 
ILE CG1 HG12 sing N N 248 
ILE CG1 HG13 sing N N 249 
ILE CG2 HG21 sing N N 250 
ILE CG2 HG22 sing N N 251 
ILE CG2 HG23 sing N N 252 
ILE CD1 HD11 sing N N 253 
ILE CD1 HD12 sing N N 254 
ILE CD1 HD13 sing N N 255 
ILE OXT HXT  sing N N 256 
LEU N   CA   sing N N 257 
LEU N   H    sing N N 258 
LEU N   H2   sing N N 259 
LEU CA  C    sing N N 260 
LEU CA  CB   sing N N 261 
LEU CA  HA   sing N N 262 
LEU C   O    doub N N 263 
LEU C   OXT  sing N N 264 
LEU CB  CG   sing N N 265 
LEU CB  HB2  sing N N 266 
LEU CB  HB3  sing N N 267 
LEU CG  CD1  sing N N 268 
LEU CG  CD2  sing N N 269 
LEU CG  HG   sing N N 270 
LEU CD1 HD11 sing N N 271 
LEU CD1 HD12 sing N N 272 
LEU CD1 HD13 sing N N 273 
LEU CD2 HD21 sing N N 274 
LEU CD2 HD22 sing N N 275 
LEU CD2 HD23 sing N N 276 
LEU OXT HXT  sing N N 277 
LYS N   CA   sing N N 278 
LYS N   H    sing N N 279 
LYS N   H2   sing N N 280 
LYS CA  C    sing N N 281 
LYS CA  CB   sing N N 282 
LYS CA  HA   sing N N 283 
LYS C   O    doub N N 284 
LYS C   OXT  sing N N 285 
LYS CB  CG   sing N N 286 
LYS CB  HB2  sing N N 287 
LYS CB  HB3  sing N N 288 
LYS CG  CD   sing N N 289 
LYS CG  HG2  sing N N 290 
LYS CG  HG3  sing N N 291 
LYS CD  CE   sing N N 292 
LYS CD  HD2  sing N N 293 
LYS CD  HD3  sing N N 294 
LYS CE  NZ   sing N N 295 
LYS CE  HE2  sing N N 296 
LYS CE  HE3  sing N N 297 
LYS NZ  HZ1  sing N N 298 
LYS NZ  HZ2  sing N N 299 
LYS NZ  HZ3  sing N N 300 
LYS OXT HXT  sing N N 301 
MET N   CA   sing N N 302 
MET N   H    sing N N 303 
MET N   H2   sing N N 304 
MET CA  C    sing N N 305 
MET CA  CB   sing N N 306 
MET CA  HA   sing N N 307 
MET C   O    doub N N 308 
MET C   OXT  sing N N 309 
MET CB  CG   sing N N 310 
MET CB  HB2  sing N N 311 
MET CB  HB3  sing N N 312 
MET CG  SD   sing N N 313 
MET CG  HG2  sing N N 314 
MET CG  HG3  sing N N 315 
MET SD  CE   sing N N 316 
MET CE  HE1  sing N N 317 
MET CE  HE2  sing N N 318 
MET CE  HE3  sing N N 319 
MET OXT HXT  sing N N 320 
PHE N   CA   sing N N 321 
PHE N   H    sing N N 322 
PHE N   H2   sing N N 323 
PHE CA  C    sing N N 324 
PHE CA  CB   sing N N 325 
PHE CA  HA   sing N N 326 
PHE C   O    doub N N 327 
PHE C   OXT  sing N N 328 
PHE CB  CG   sing N N 329 
PHE CB  HB2  sing N N 330 
PHE CB  HB3  sing N N 331 
PHE CG  CD1  doub Y N 332 
PHE CG  CD2  sing Y N 333 
PHE CD1 CE1  sing Y N 334 
PHE CD1 HD1  sing N N 335 
PHE CD2 CE2  doub Y N 336 
PHE CD2 HD2  sing N N 337 
PHE CE1 CZ   doub Y N 338 
PHE CE1 HE1  sing N N 339 
PHE CE2 CZ   sing Y N 340 
PHE CE2 HE2  sing N N 341 
PHE CZ  HZ   sing N N 342 
PHE OXT HXT  sing N N 343 
PRO N   CA   sing N N 344 
PRO N   CD   sing N N 345 
PRO N   H    sing N N 346 
PRO CA  C    sing N N 347 
PRO CA  CB   sing N N 348 
PRO CA  HA   sing N N 349 
PRO C   O    doub N N 350 
PRO C   OXT  sing N N 351 
PRO CB  CG   sing N N 352 
PRO CB  HB2  sing N N 353 
PRO CB  HB3  sing N N 354 
PRO CG  CD   sing N N 355 
PRO CG  HG2  sing N N 356 
PRO CG  HG3  sing N N 357 
PRO CD  HD2  sing N N 358 
PRO CD  HD3  sing N N 359 
PRO OXT HXT  sing N N 360 
SER N   CA   sing N N 361 
SER N   H    sing N N 362 
SER N   H2   sing N N 363 
SER CA  C    sing N N 364 
SER CA  CB   sing N N 365 
SER CA  HA   sing N N 366 
SER C   O    doub N N 367 
SER C   OXT  sing N N 368 
SER CB  OG   sing N N 369 
SER CB  HB2  sing N N 370 
SER CB  HB3  sing N N 371 
SER OG  HG   sing N N 372 
SER OXT HXT  sing N N 373 
THR N   CA   sing N N 374 
THR N   H    sing N N 375 
THR N   H2   sing N N 376 
THR CA  C    sing N N 377 
THR CA  CB   sing N N 378 
THR CA  HA   sing N N 379 
THR C   O    doub N N 380 
THR C   OXT  sing N N 381 
THR CB  OG1  sing N N 382 
THR CB  CG2  sing N N 383 
THR CB  HB   sing N N 384 
THR OG1 HG1  sing N N 385 
THR CG2 HG21 sing N N 386 
THR CG2 HG22 sing N N 387 
THR CG2 HG23 sing N N 388 
THR OXT HXT  sing N N 389 
TRP N   CA   sing N N 390 
TRP N   H    sing N N 391 
TRP N   H2   sing N N 392 
TRP CA  C    sing N N 393 
TRP CA  CB   sing N N 394 
TRP CA  HA   sing N N 395 
TRP C   O    doub N N 396 
TRP C   OXT  sing N N 397 
TRP CB  CG   sing N N 398 
TRP CB  HB2  sing N N 399 
TRP CB  HB3  sing N N 400 
TRP CG  CD1  doub Y N 401 
TRP CG  CD2  sing Y N 402 
TRP CD1 NE1  sing Y N 403 
TRP CD1 HD1  sing N N 404 
TRP CD2 CE2  doub Y N 405 
TRP CD2 CE3  sing Y N 406 
TRP NE1 CE2  sing Y N 407 
TRP NE1 HE1  sing N N 408 
TRP CE2 CZ2  sing Y N 409 
TRP CE3 CZ3  doub Y N 410 
TRP CE3 HE3  sing N N 411 
TRP CZ2 CH2  doub Y N 412 
TRP CZ2 HZ2  sing N N 413 
TRP CZ3 CH2  sing Y N 414 
TRP CZ3 HZ3  sing N N 415 
TRP CH2 HH2  sing N N 416 
TRP OXT HXT  sing N N 417 
TYR N   CA   sing N N 418 
TYR N   H    sing N N 419 
TYR N   H2   sing N N 420 
TYR CA  C    sing N N 421 
TYR CA  CB   sing N N 422 
TYR CA  HA   sing N N 423 
TYR C   O    doub N N 424 
TYR C   OXT  sing N N 425 
TYR CB  CG   sing N N 426 
TYR CB  HB2  sing N N 427 
TYR CB  HB3  sing N N 428 
TYR CG  CD1  doub Y N 429 
TYR CG  CD2  sing Y N 430 
TYR CD1 CE1  sing Y N 431 
TYR CD1 HD1  sing N N 432 
TYR CD2 CE2  doub Y N 433 
TYR CD2 HD2  sing N N 434 
TYR CE1 CZ   doub Y N 435 
TYR CE1 HE1  sing N N 436 
TYR CE2 CZ   sing Y N 437 
TYR CE2 HE2  sing N N 438 
TYR CZ  OH   sing N N 439 
TYR OH  HH   sing N N 440 
TYR OXT HXT  sing N N 441 
VAL N   CA   sing N N 442 
VAL N   H    sing N N 443 
VAL N   H2   sing N N 444 
VAL CA  C    sing N N 445 
VAL CA  CB   sing N N 446 
VAL CA  HA   sing N N 447 
VAL C   O    doub N N 448 
VAL C   OXT  sing N N 449 
VAL CB  CG1  sing N N 450 
VAL CB  CG2  sing N N 451 
VAL CB  HB   sing N N 452 
VAL CG1 HG11 sing N N 453 
VAL CG1 HG12 sing N N 454 
VAL CG1 HG13 sing N N 455 
VAL CG2 HG21 sing N N 456 
VAL CG2 HG22 sing N N 457 
VAL CG2 HG23 sing N N 458 
VAL OXT HXT  sing N N 459 
# 
_pdbx_audit_support.funding_organization   'Biotechnology and Biological Sciences Research Council (BBSRC)' 
_pdbx_audit_support.country                'United Kingdom' 
_pdbx_audit_support.grant_number           BB/T008717/1 
_pdbx_audit_support.ordinal                1 
# 
_atom_sites.entry_id                    8QJ6 
_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]   0.014614 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.000000 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.014614 
_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]   0.036126 
_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  
FE 
N  
NA 
O  
S  
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
ATOM   1   N  N   . ALA A 1 22 ? 21.717 -16.025 -25.713 1.00 16.43 ?  1   ALA A N   1 
ATOM   2   C  CA  . ALA A 1 22 ? 22.078 -14.617 -25.548 1.00 16.20 ?  1   ALA A CA  1 
ATOM   3   C  C   . ALA A 1 22 ? 22.385 -14.259 -24.094 1.00 21.39 ?  1   ALA A C   1 
ATOM   4   O  O   . ALA A 1 22 ? 23.261 -13.438 -23.830 1.00 22.37 ?  1   ALA A O   1 
ATOM   5   C  CB  . ALA A 1 22 ? 20.971 -13.724 -26.071 1.00 17.68 ?  1   ALA A CB  1 
ATOM   6   N  N   . ASP A 1 23 ? 21.659 -14.875 -23.157 1.00 20.25 ?  2   ASP A N   1 
ATOM   7   C  CA  . ASP A 1 23 ? 21.796 -14.522 -21.748 1.00 17.82 ?  2   ASP A CA  1 
ATOM   8   C  C   . ASP A 1 23 ? 23.065 -15.086 -21.123 1.00 22.50 ?  2   ASP A C   1 
ATOM   9   O  O   . ASP A 1 23 ? 23.427 -14.685 -20.011 1.00 22.08 ?  2   ASP A O   1 
ATOM   10  C  CB  . ASP A 1 23 ? 20.591 -15.033 -20.954 1.00 16.68 ?  2   ASP A CB  1 
ATOM   11  C  CG  . ASP A 1 23 ? 19.320 -14.248 -21.223 1.00 23.20 ?  2   ASP A CG  1 
ATOM   12  O  OD1 . ASP A 1 23 ? 19.406 -13.085 -21.700 1.00 20.34 ?  2   ASP A OD1 1 
ATOM   13  O  OD2 . ASP A 1 23 ? 18.224 -14.816 -20.951 1.00 19.83 -1 2   ASP A OD2 1 
ATOM   14  N  N   . GLY A 1 24 ? 23.733 -16.028 -21.789 1.00 19.01 ?  3   GLY A N   1 
ATOM   15  C  CA  . GLY A 1 24 ? 24.874 -16.638 -21.150 1.00 16.31 ?  3   GLY A CA  1 
ATOM   16  C  C   . GLY A 1 24 ? 24.440 -17.554 -20.023 1.00 22.16 ?  3   GLY A C   1 
ATOM   17  O  O   . GLY A 1 24 ? 23.319 -18.083 -20.001 1.00 22.15 ?  3   GLY A O   1 
ATOM   18  N  N   . ASP A 1 25 ? 25.339 -17.736 -19.058 1.00 17.99 ?  4   ASP A N   1 
ATOM   19  C  CA  . ASP A 1 25 ? 25.071 -18.605 -17.922 1.00 15.41 ?  4   ASP A CA  1 
ATOM   20  C  C   . ASP A 1 25 ? 24.947 -17.816 -16.629 1.00 14.78 ?  4   ASP A C   1 
ATOM   21  O  O   . ASP A 1 25 ? 24.958 -18.411 -15.548 1.00 20.04 ?  4   ASP A O   1 
ATOM   22  C  CB  . ASP A 1 25 ? 26.164 -19.667 -17.792 1.00 19.64 ?  4   ASP A CB  1 
ATOM   23  C  CG  . ASP A 1 25 ? 27.523 -19.078 -17.453 1.00 21.09 ?  4   ASP A CG  1 
ATOM   24  O  OD1 . ASP A 1 25 ? 27.627 -17.851 -17.267 1.00 16.98 ?  4   ASP A OD1 1 
ATOM   25  O  OD2 . ASP A 1 25 ? 28.497 -19.850 -17.373 1.00 21.72 -1 4   ASP A OD2 1 
ATOM   26  N  N   . GLY A 1 26 ? 24.860 -16.485 -16.718 1.00 16.33 ?  5   GLY A N   1 
ATOM   27  C  CA  . GLY A 1 26 ? 24.793 -15.615 -15.571 1.00 14.48 ?  5   GLY A CA  1 
ATOM   28  C  C   . GLY A 1 26 ? 26.085 -14.885 -15.260 1.00 15.76 ?  5   GLY A C   1 
ATOM   29  O  O   . GLY A 1 26 ? 26.046 -13.813 -14.639 1.00 14.44 ?  5   GLY A O   1 
ATOM   30  N  N   . GLN A 1 27 ? 27.226 -15.431 -15.681 1.00 13.73 ?  6   GLN A N   1 
ATOM   31  C  CA  . GLN A 1 27 ? 28.501 -14.826 -15.305 1.00 12.96 ?  6   GLN A CA  1 
ATOM   32  C  C   . GLN A 1 27 ? 28.696 -13.461 -15.965 1.00 12.65 ?  6   GLN A C   1 
ATOM   33  O  O   . GLN A 1 27 ? 29.121 -12.498 -15.307 1.00 14.69 ?  6   GLN A O   1 
ATOM   34  C  CB  . GLN A 1 27 ? 29.644 -15.772 -15.659 1.00 11.81 ?  6   GLN A CB  1 
ATOM   35  C  CG  . GLN A 1 27 ? 29.637 -17.043 -14.846 1.00 13.39 ?  6   GLN A CG  1 
ATOM   36  C  CD  . GLN A 1 27 ? 30.876 -17.877 -15.084 1.00 14.33 ?  6   GLN A CD  1 
ATOM   37  O  OE1 . GLN A 1 27 ? 31.928 -17.625 -14.503 1.00 15.90 ?  6   GLN A OE1 1 
ATOM   38  N  NE2 . GLN A 1 27 ? 30.748 -18.908 -15.908 1.00 15.59 ?  6   GLN A NE2 1 
ATOM   39  N  N   . GLY A 1 28 ? 28.393 -13.347 -17.260 1.00 12.30 ?  7   GLY A N   1 
ATOM   40  C  CA  . GLY A 1 28 ? 28.497 -12.051 -17.909 1.00 11.25 ?  7   GLY A CA  1 
ATOM   41  C  C   . GLY A 1 28 ? 27.490 -11.055 -17.368 1.00 14.25 ?  7   GLY A C   1 
ATOM   42  O  O   . GLY A 1 28 ? 27.801 -9.875  -17.174 1.00 12.24 ?  7   GLY A O   1 
ATOM   43  N  N   . LEU A 1 29 ? 26.266 -11.521 -17.107 1.00 11.97 ?  8   LEU A N   1 
ATOM   44  C  CA  . LEU A 1 29 ? 25.249 -10.641 -16.554 1.00 12.32 ?  8   LEU A CA  1 
ATOM   45  C  C   . LEU A 1 29 ? 25.670 -10.100 -15.195 1.00 10.85 ?  8   LEU A C   1 
ATOM   46  O  O   . LEU A 1 29 ? 25.468 -8.916  -14.901 1.00 11.20 ?  8   LEU A O   1 
ATOM   47  C  CB  . LEU A 1 29 ? 23.928 -11.395 -16.434 1.00 12.90 ?  8   LEU A CB  1 
ATOM   48  C  CG  . LEU A 1 29 ? 23.112 -11.546 -17.708 1.00 14.08 ?  8   LEU A CG  1 
ATOM   49  C  CD1 . LEU A 1 29 ? 22.070 -12.661 -17.507 1.00 12.43 ?  8   LEU A CD1 1 
ATOM   50  C  CD2 . LEU A 1 29 ? 22.465 -10.231 -18.079 1.00 17.72 ?  8   LEU A CD2 1 
ATOM   51  N  N   . TYR A 1 30 ? 26.239 -10.954 -14.346 1.00 12.05 ?  9   TYR A N   1 
ATOM   52  C  CA  . TYR A 1 30 ? 26.668 -10.464 -13.045 1.00 11.63 ?  9   TYR A CA  1 
ATOM   53  C  C   . TYR A 1 30 ? 27.812 -9.466  -13.190 1.00 12.95 ?  9   TYR A C   1 
ATOM   54  O  O   . TYR A 1 30 ? 27.841 -8.428  -12.516 1.00 11.32 ?  9   TYR A O   1 
ATOM   55  C  CB  . TYR A 1 30 ? 27.071 -11.639 -12.131 1.00 11.14 ?  9   TYR A CB  1 
ATOM   56  C  CG  . TYR A 1 30 ? 27.585 -11.136 -10.797 1.00 10.55 ?  9   TYR A CG  1 
ATOM   57  C  CD1 . TYR A 1 30 ? 28.923 -10.763 -10.628 1.00 10.73 ?  9   TYR A CD1 1 
ATOM   58  C  CD2 . TYR A 1 30 ? 26.711 -10.943 -9.730  1.00 10.41 ?  9   TYR A CD2 1 
ATOM   59  C  CE1 . TYR A 1 30 ? 29.373 -10.241 -9.440  1.00 12.98 ?  9   TYR A CE1 1 
ATOM   60  C  CE2 . TYR A 1 30 ? 27.163 -10.423 -8.525  1.00 10.06 ?  9   TYR A CE2 1 
ATOM   61  C  CZ  . TYR A 1 30 ? 28.488 -10.075 -8.398  1.00 10.40 ?  9   TYR A CZ  1 
ATOM   62  O  OH  . TYR A 1 30 ? 28.921 -9.550  -7.215  1.00 10.98 ?  9   TYR A OH  1 
ATOM   63  N  N   . ALA A 1 31 ? 28.780 -9.775  -14.050 1.00 12.47 ?  10  ALA A N   1 
ATOM   64  C  CA  . ALA A 1 31 ? 29.937 -8.897  -14.189 1.00 11.60 ?  10  ALA A CA  1 
ATOM   65  C  C   . ALA A 1 31 ? 29.540 -7.519  -14.700 1.00 12.24 ?  10  ALA A C   1 
ATOM   66  O  O   . ALA A 1 31 ? 30.072 -6.497  -14.239 1.00 14.42 ?  10  ALA A O   1 
ATOM   67  C  CB  . ALA A 1 31 ? 30.951 -9.547  -15.125 1.00 10.85 ?  10  ALA A CB  1 
ATOM   68  N  N   . ALA A 1 32 ? 28.595 -7.469  -15.641 1.00 13.15 ?  11  ALA A N   1 
ATOM   69  C  CA  . ALA A 1 32 ? 28.227 -6.208  -16.270 1.00 13.70 ?  11  ALA A CA  1 
ATOM   70  C  C   . ALA A 1 32 ? 27.310 -5.364  -15.395 1.00 14.20 ?  11  ALA A C   1 
ATOM   71  O  O   . ALA A 1 32 ? 27.365 -4.131  -15.458 1.00 16.07 ?  11  ALA A O   1 
ATOM   72  C  CB  . ALA A 1 32 ? 27.561 -6.478  -17.617 1.00 15.01 ?  11  ALA A CB  1 
ATOM   73  N  N   . ASN A 1 33 ? 26.488 -6.000  -14.557 1.00 11.65 ?  12  ASN A N   1 
ATOM   74  C  CA  . ASN A 1 33 ? 25.413 -5.309  -13.859 1.00 13.90 ?  12  ASN A CA  1 
ATOM   75  C  C   . ASN A 1 33 ? 25.578 -5.229  -12.349 1.00 12.42 ?  12  ASN A C   1 
ATOM   76  O  O   . ASN A 1 33 ? 24.883 -4.415  -11.723 1.00 12.95 ?  12  ASN A O   1 
ATOM   77  C  CB  . ASN A 1 33 ? 24.074 -5.991  -14.169 1.00 12.38 ?  12  ASN A CB  1 
ATOM   78  C  CG  . ASN A 1 33 ? 23.712 -5.893  -15.633 1.00 13.12 ?  12  ASN A CG  1 
ATOM   79  O  OD1 . ASN A 1 33 ? 23.422 -4.806  -16.134 1.00 18.68 ?  12  ASN A OD1 1 
ATOM   80  N  ND2 . ASN A 1 33 ? 23.787 -7.012  -16.340 1.00 17.23 ?  12  ASN A ND2 1 
ATOM   81  N  N   . CYS A 1 34 ? 26.484 -6.021  -11.747 1.00 12.43 ?  13  CYS A N   1 
ATOM   82  C  CA  . CYS A 1 34 ? 26.509 -6.128  -10.288 1.00 10.07 ?  13  CYS A CA  1 
ATOM   83  C  C   . CYS A 1 34 ? 27.894 -5.976  -9.680  1.00 11.57 ?  13  CYS A C   1 
ATOM   84  O  O   . CYS A 1 34 ? 28.016 -5.460  -8.568  1.00 12.89 ?  13  CYS A O   1 
ATOM   85  C  CB  . CYS A 1 34 ? 25.978 -7.493  -9.855  1.00 8.79  ?  13  CYS A CB  1 
ATOM   86  S  SG  . CYS A 1 34 ? 24.481 -8.051  -10.671 1.00 11.12 ?  13  CYS A SG  1 
ATOM   87  N  N   . ALA A 1 35 ? 28.937 -6.457  -10.364 1.00 11.00 ?  14  ALA A N   1 
ATOM   88  C  CA  . ALA A 1 35 ? 30.247 -6.612  -9.726  1.00 10.77 ?  14  ALA A CA  1 
ATOM   89  C  C   . ALA A 1 35 ? 30.821 -5.288  -9.243  1.00 13.12 ?  14  ALA A C   1 
ATOM   90  O  O   . ALA A 1 35 ? 31.526 -5.254  -8.231  1.00 14.17 ?  14  ALA A O   1 
ATOM   91  C  CB  . ALA A 1 35 ? 31.217 -7.284  -10.700 1.00 12.65 ?  14  ALA A CB  1 
ATOM   92  N  N   . ALA A 1 36 ? 30.549 -4.195  -9.952  1.00 13.59 ?  15  ALA A N   1 
ATOM   93  C  CA  . ALA A 1 36 ? 31.111 -2.907  -9.561  1.00 14.96 ?  15  ALA A CA  1 
ATOM   94  C  C   . ALA A 1 36 ? 30.738 -2.526  -8.135  1.00 17.58 ?  15  ALA A C   1 
ATOM   95  O  O   . ALA A 1 36 ? 31.506 -1.838  -7.457  1.00 18.79 ?  15  ALA A O   1 
ATOM   96  C  CB  . ALA A 1 36 ? 30.639 -1.824  -10.524 1.00 15.78 ?  15  ALA A CB  1 
ATOM   97  N  N   . CYS A 1 37 ? 29.568 -2.953  -7.662  1.00 13.46 ?  16  CYS A N   1 
ATOM   98  C  CA  . CYS A 1 37 ? 29.116 -2.600  -6.325  1.00 11.59 ?  16  CYS A CA  1 
ATOM   99  C  C   . CYS A 1 37 ? 29.178 -3.748  -5.333  1.00 15.13 ?  16  CYS A C   1 
ATOM   100 O  O   . CYS A 1 37 ? 29.288 -3.495  -4.131  1.00 14.86 ?  16  CYS A O   1 
ATOM   101 C  CB  . CYS A 1 37 ? 27.673 -2.085  -6.365  1.00 13.07 ?  16  CYS A CB  1 
ATOM   102 S  SG  . CYS A 1 37 ? 27.427 -0.583  -7.356  1.00 14.65 ?  16  CYS A SG  1 
ATOM   103 N  N   . HIS A 1 38 ? 29.108 -5.001  -5.787  1.00 11.37 ?  17  HIS A N   1 
ATOM   104 C  CA  . HIS A 1 38 ? 29.063 -6.113  -4.842  1.00 10.22 ?  17  HIS A CA  1 
ATOM   105 C  C   . HIS A 1 38 ? 30.252 -7.061  -4.952  1.00 9.51  ?  17  HIS A C   1 
ATOM   106 O  O   . HIS A 1 38 ? 30.270 -8.086  -4.260  1.00 12.23 ?  17  HIS A O   1 
ATOM   107 C  CB  . HIS A 1 38 ? 27.761 -6.901  -5.017  1.00 11.66 ?  17  HIS A CB  1 
ATOM   108 C  CG  . HIS A 1 38 ? 26.530 -6.120  -4.681  1.00 10.32 ?  17  HIS A CG  1 
ATOM   109 N  ND1 . HIS A 1 38 ? 26.336 -5.521  -3.455  1.00 11.13 ?  17  HIS A ND1 1 
ATOM   110 C  CD2 . HIS A 1 38 ? 25.430 -5.837  -5.418  1.00 8.79  ?  17  HIS A CD2 1 
ATOM   111 C  CE1 . HIS A 1 38 ? 25.164 -4.909  -3.450  1.00 10.36 ?  17  HIS A CE1 1 
ATOM   112 N  NE2 . HIS A 1 38 ? 24.586 -5.098  -4.622  1.00 10.96 ?  17  HIS A NE2 1 
ATOM   113 N  N   . GLY A 1 39 ? 31.248 -6.741  -5.772  1.00 11.42 ?  18  GLY A N   1 
ATOM   114 C  CA  . GLY A 1 39 ? 32.472 -7.503  -5.883  1.00 12.79 ?  18  GLY A CA  1 
ATOM   115 C  C   . GLY A 1 39 ? 32.445 -8.484  -7.041  1.00 11.96 ?  18  GLY A C   1 
ATOM   116 O  O   . GLY A 1 39 ? 31.390 -8.876  -7.546  1.00 13.86 ?  18  GLY A O   1 
ATOM   117 N  N   . ALA A 1 40 ? 33.640 -8.897  -7.462  1.00 13.56 ?  19  ALA A N   1 
ATOM   118 C  CA  . ALA A 1 40 ? 33.752 -9.941  -8.468  1.00 13.73 ?  19  ALA A CA  1 
ATOM   119 C  C   . ALA A 1 40 ? 32.990 -11.178 -8.019  1.00 12.46 ?  19  ALA A C   1 
ATOM   120 O  O   . ALA A 1 40 ? 32.898 -11.478 -6.828  1.00 13.57 ?  19  ALA A O   1 
ATOM   121 C  CB  . ALA A 1 40 ? 35.214 -10.295 -8.716  1.00 16.14 ?  19  ALA A CB  1 
ATOM   122 N  N   . LEU A 1 41 ? 32.416 -11.889 -8.992  1.00 11.73 ?  20  LEU A N   1 
ATOM   123 C  CA  . LEU A 1 41 ? 31.549 -13.024 -8.685  1.00 10.26 ?  20  LEU A CA  1 
ATOM   124 C  C   . LEU A 1 41 ? 32.208 -14.007 -7.724  1.00 12.90 ?  20  LEU A C   1 
ATOM   125 O  O   . LEU A 1 41 ? 31.567 -14.497 -6.785  1.00 13.46 ?  20  LEU A O   1 
ATOM   126 C  CB  . LEU A 1 41 ? 31.145 -13.722 -9.982  1.00 12.45 ?  20  LEU A CB  1 
ATOM   127 C  CG  . LEU A 1 41 ? 30.251 -14.951 -9.847  1.00 13.96 ?  20  LEU A CG  1 
ATOM   128 C  CD1 . LEU A 1 41 ? 28.936 -14.616 -9.138  1.00 13.27 ?  20  LEU A CD1 1 
ATOM   129 C  CD2 . LEU A 1 41 ? 29.991 -15.538 -11.227 1.00 14.19 ?  20  LEU A CD2 1 
ATOM   130 N  N   . ALA A 1 42 ? 33.495 -14.287 -7.923  1.00 12.50 ?  21  ALA A N   1 
ATOM   131 C  CA  . ALA A 1 42 ? 34.156 -15.294 -7.101  1.00 14.31 ?  21  ALA A CA  1 
ATOM   132 C  C   . ALA A 1 42 ? 34.199 -14.891 -5.636  1.00 14.31 ?  21  ALA A C   1 
ATOM   133 O  O   . ALA A 1 42 ? 34.278 -15.759 -4.758  1.00 14.51 ?  21  ALA A O   1 
ATOM   134 C  CB  . ALA A 1 42 ? 35.566 -15.554 -7.633  1.00 14.31 ?  21  ALA A CB  1 
ATOM   135 N  N   . THR A 1 43 ? 34.132 -13.593 -5.339  1.00 13.85 ?  22  THR A N   1 
ATOM   136 C  CA  . THR A 1 43 ? 34.130 -13.135 -3.951  1.00 14.70 ?  22  THR A CA  1 
ATOM   137 C  C   . THR A 1 43 ? 32.953 -12.205 -3.690  1.00 12.95 ?  22  THR A C   1 
ATOM   138 O  O   . THR A 1 43 ? 33.055 -11.260 -2.902  1.00 14.89 ?  22  THR A O   1 
ATOM   139 C  CB  . THR A 1 43 ? 35.451 -12.450 -3.602  1.00 15.17 ?  22  THR A CB  1 
ATOM   140 O  OG1 . THR A 1 43 ? 35.722 -11.416 -4.564  1.00 18.83 ?  22  THR A OG1 1 
ATOM   141 C  CG2 . THR A 1 43 ? 36.600 -13.458 -3.606  1.00 16.33 ?  22  THR A CG2 1 
ATOM   142 N  N   . SER A 1 44 ? 31.820 -12.454 -4.351  1.00 12.46 ?  23  SER A N   1 
ATOM   143 C  CA  . SER A 1 44 ? 30.679 -11.555 -4.229  1.00 11.55 ?  23  SER A CA  1 
ATOM   144 C  C   . SER A 1 44 ? 30.133 -11.538 -2.809  1.00 11.58 ?  23  SER A C   1 
ATOM   145 O  O   . SER A 1 44 ? 30.077 -12.569 -2.133  1.00 14.78 ?  23  SER A O   1 
ATOM   146 C  CB  . SER A 1 44 ? 29.566 -11.975 -5.184  1.00 11.77 ?  23  SER A CB  1 
ATOM   147 O  OG  . SER A 1 44 ? 28.451 -11.099 -5.046  1.00 11.38 ?  23  SER A OG  1 
ATOM   148 N  N   . GLU A 1 45 ? 29.716 -10.360 -2.362  1.00 11.30 ?  24  GLU A N   1 
ATOM   149 C  CA  . GLU A 1 45 ? 29.001 -10.272 -1.097  1.00 11.46 ?  24  GLU A CA  1 
ATOM   150 C  C   . GLU A 1 45 ? 27.528 -10.644 -1.211  1.00 14.28 ?  24  GLU A C   1 
ATOM   151 O  O   . GLU A 1 45 ? 26.820 -10.602 -0.198  1.00 14.03 ?  24  GLU A O   1 
ATOM   152 C  CB  . GLU A 1 45 ? 29.138 -8.867  -0.511  1.00 13.92 ?  24  GLU A CB  1 
ATOM   153 C  CG  . GLU A 1 45 ? 28.341 -7.812  -1.258  1.00 15.35 ?  24  GLU A CG  1 
ATOM   154 C  CD  . GLU A 1 45 ? 28.474 -6.431  -0.634  1.00 26.60 ?  24  GLU A CD  1 
ATOM   155 O  OE1 . GLU A 1 45 ? 29.197 -6.299  0.381   1.00 29.76 ?  24  GLU A OE1 1 
ATOM   156 O  OE2 . GLU A 1 45 ? 27.896 -5.476  -1.190  1.00 17.17 -1 24  GLU A OE2 1 
ATOM   157 N  N   . LYS A 1 46 ? 27.049 -11.037 -2.390  1.00 10.23 ?  25  LYS A N   1 
ATOM   158 C  CA  . LYS A 1 46 ? 25.649 -11.404 -2.546  1.00 9.61  ?  25  LYS A CA  1 
ATOM   159 C  C   . LYS A 1 46 ? 25.480 -12.875 -2.925  1.00 12.14 ?  25  LYS A C   1 
ATOM   160 O  O   . LYS A 1 46 ? 24.456 -13.261 -3.493  1.00 12.15 ?  25  LYS A O   1 
ATOM   161 C  CB  . LYS A 1 46 ? 24.971 -10.489 -3.566  1.00 10.99 ?  25  LYS A CB  1 
ATOM   162 C  CG  . LYS A 1 46 ? 24.876 -9.041  -3.130  1.00 10.48 ?  25  LYS A CG  1 
ATOM   163 C  CD  . LYS A 1 46 ? 24.014 -8.880  -1.895  1.00 11.80 ?  25  LYS A CD  1 
ATOM   164 C  CE  . LYS A 1 46 ? 23.934 -7.420  -1.453  1.00 12.90 ?  25  LYS A CE  1 
ATOM   165 N  NZ  . LYS A 1 46 ? 23.420 -7.286  -0.062  1.00 15.09 ?  25  LYS A NZ  1 
ATOM   166 N  N   . LYS A 1 47 ? 26.459 -13.716 -2.596  1.00 13.68 ?  26  LYS A N   1 
ATOM   167 C  CA  . LYS A 1 47 ? 26.265 -15.154 -2.738  1.00 12.15 ?  26  LYS A CA  1 
ATOM   168 C  C   . LYS A 1 47 ? 25.075 -15.609 -1.907  1.00 12.68 ?  26  LYS A C   1 
ATOM   169 O  O   . LYS A 1 47 ? 24.840 -15.118 -0.796  1.00 15.76 ?  26  LYS A O   1 
ATOM   170 C  CB  . LYS A 1 47 ? 27.518 -15.917 -2.303  1.00 13.22 ?  26  LYS A CB  1 
ATOM   171 C  CG  . LYS A 1 47 ? 28.747 -15.571 -3.098  1.00 14.17 ?  26  LYS A CG  1 
ATOM   172 C  CD  . LYS A 1 47 ? 29.933 -16.426 -2.686  1.00 20.53 ?  26  LYS A CD  1 
ATOM   173 C  CE  . LYS A 1 47 ? 31.200 -16.029 -3.436  1.00 19.23 ?  26  LYS A CE  1 
ATOM   174 N  NZ  . LYS A 1 47 ? 32.321 -16.940 -3.023  1.00 18.70 ?  26  LYS A NZ  1 
ATOM   175 N  N   . GLY A 1 48 ? 24.319 -16.551 -2.456  1.00 13.26 ?  27  GLY A N   1 
ATOM   176 C  CA  . GLY A 1 48 ? 23.168 -17.053 -1.734  1.00 12.13 ?  27  GLY A CA  1 
ATOM   177 C  C   . GLY A 1 48 ? 21.993 -16.113 -1.710  1.00 13.77 ?  27  GLY A C   1 
ATOM   178 O  O   . GLY A 1 48 ? 21.119 -16.252 -0.853  1.00 15.22 ?  27  GLY A O   1 
ATOM   179 N  N   . THR A 1 49 ? 21.941 -15.147 -2.622  1.00 11.36 ?  28  THR A N   1 
ATOM   180 C  CA  . THR A 1 49 ? 20.775 -14.284 -2.690  1.00 11.40 ?  28  THR A CA  1 
ATOM   181 C  C   . THR A 1 49 ? 19.618 -15.034 -3.352  1.00 11.67 ?  28  THR A C   1 
ATOM   182 O  O   . THR A 1 49 ? 19.742 -16.193 -3.759  1.00 11.57 ?  28  THR A O   1 
ATOM   183 C  CB  . THR A 1 49 ? 21.113 -12.982 -3.424  1.00 12.17 ?  28  THR A CB  1 
ATOM   184 O  OG1 . THR A 1 49 ? 20.093 -12.014 -3.147  1.00 13.37 ?  28  THR A OG1 1 
ATOM   185 C  CG2 . THR A 1 49 ? 21.228 -13.191 -4.935  1.00 14.65 ?  28  THR A CG2 1 
ATOM   186 N  N   . THR A 1 50 ? 18.467 -14.367 -3.433  1.00 12.30 ?  29  THR A N   1 
ATOM   187 C  CA  . THR A 1 50 ? 17.250 -14.958 -3.972  1.00 8.75  ?  29  THR A CA  1 
ATOM   188 C  C   . THR A 1 50 ? 16.660 -14.059 -5.044  1.00 12.51 ?  29  THR A C   1 
ATOM   189 O  O   . THR A 1 50 ? 16.927 -12.857 -5.096  1.00 12.21 ?  29  THR A O   1 
ATOM   190 C  CB  . THR A 1 50 ? 16.171 -15.164 -2.895  1.00 12.85 ?  29  THR A CB  1 
ATOM   191 O  OG1 . THR A 1 50 ? 15.676 -13.879 -2.496  1.00 12.17 ?  29  THR A OG1 1 
ATOM   192 C  CG2 . THR A 1 50 ? 16.721 -15.881 -1.685  1.00 13.38 ?  29  THR A CG2 1 
ATOM   193 N  N   . LEU A 1 51 ? 15.796 -14.648 -5.872  1.00 10.97 ?  30  LEU A N   1 
ATOM   194 C  CA  . LEU A 1 51 ? 15.108 -13.848 -6.876  1.00 9.50  ?  30  LEU A CA  1 
ATOM   195 C  C   . LEU A 1 51 ? 14.233 -12.790 -6.220  1.00 11.46 ?  30  LEU A C   1 
ATOM   196 O  O   . LEU A 1 51 ? 14.198 -11.635 -6.659  1.00 13.26 ?  30  LEU A O   1 
ATOM   197 C  CB  . LEU A 1 51 ? 14.288 -14.763 -7.780  1.00 13.39 ?  30  LEU A CB  1 
ATOM   198 C  CG  . LEU A 1 51 ? 13.515 -14.065 -8.881  1.00 15.70 ?  30  LEU A CG  1 
ATOM   199 C  CD1 . LEU A 1 51 ? 14.459 -13.513 -9.939  1.00 15.03 ?  30  LEU A CD1 1 
ATOM   200 C  CD2 . LEU A 1 51 ? 12.535 -15.068 -9.471  1.00 16.23 ?  30  LEU A CD2 1 
ATOM   201 N  N   . ALA A 1 52 ? 13.538 -13.157 -5.144  1.00 12.94 ?  31  ALA A N   1 
ATOM   202 C  CA  . ALA A 1 52 ? 12.670 -12.194 -4.482  1.00 13.86 ?  31  ALA A CA  1 
ATOM   203 C  C   . ALA A 1 52 ? 13.465 -11.033 -3.899  1.00 11.85 ?  31  ALA A C   1 
ATOM   204 O  O   . ALA A 1 52 ? 13.036 -9.879  -4.001  1.00 12.27 ?  31  ALA A O   1 
ATOM   205 C  CB  . ALA A 1 52 ? 11.850 -12.893 -3.396  1.00 13.14 ?  31  ALA A CB  1 
ATOM   206 N  N   . ARG A 1 53 ? 14.630 -11.312 -3.299  1.00 10.07 ?  32  ARG A N   1 
ATOM   207 C  CA  . ARG A 1 53 ? 15.474 -10.226 -2.796  1.00 8.62  ?  32  ARG A CA  1 
ATOM   208 C  C   . ARG A 1 53 ? 15.948 -9.329  -3.927  1.00 11.29 ?  32  ARG A C   1 
ATOM   209 O  O   . ARG A 1 53 ? 15.959 -8.099  -3.794  1.00 11.95 ?  32  ARG A O   1 
ATOM   210 C  CB  . ARG A 1 53 ? 16.691 -10.772 -2.050  1.00 10.34 ?  32  ARG A CB  1 
ATOM   211 C  CG  . ARG A 1 53 ? 16.381 -11.305 -0.675  1.00 11.16 ?  32  ARG A CG  1 
ATOM   212 C  CD  . ARG A 1 53 ? 17.569 -12.075 -0.132  1.00 12.34 ?  32  ARG A CD  1 
ATOM   213 N  NE  . ARG A 1 53 ? 17.298 -12.530 1.227   1.00 12.53 ?  32  ARG A NE  1 
ATOM   214 C  CZ  . ARG A 1 53 ? 17.859 -12.026 2.314   1.00 13.46 ?  32  ARG A CZ  1 
ATOM   215 N  NH1 . ARG A 1 53 ? 18.705 -11.009 2.252   1.00 16.58 ?  32  ARG A NH1 1 
ATOM   216 N  NH2 . ARG A 1 53 ? 17.556 -12.550 3.499   1.00 15.72 ?  32  ARG A NH2 1 
ATOM   217 N  N   . LEU A 1 54 ? 16.375 -9.933  -5.038  1.00 10.23 ?  33  LEU A N   1 
ATOM   218 C  CA  . LEU A 1 54 ? 16.918 -9.141  -6.135  1.00 9.74  ?  33  LEU A CA  1 
ATOM   219 C  C   . LEU A 1 54 ? 15.830 -8.320  -6.818  1.00 11.96 ?  33  LEU A C   1 
ATOM   220 O  O   . LEU A 1 54 ? 16.019 -7.125  -7.073  1.00 12.66 ?  33  LEU A O   1 
ATOM   221 C  CB  . LEU A 1 54 ? 17.642 -10.059 -7.124  1.00 10.76 ?  33  LEU A CB  1 
ATOM   222 C  CG  . LEU A 1 54 ? 18.195 -9.380  -8.368  1.00 9.72  ?  33  LEU A CG  1 
ATOM   223 C  CD1 . LEU A 1 54 ? 18.985 -8.120  -8.033  1.00 10.31 ?  33  LEU A CD1 1 
ATOM   224 C  CD2 . LEU A 1 54 ? 19.045 -10.402 -9.140  1.00 11.29 ?  33  LEU A CD2 1 
ATOM   225 N  N   . GLN A 1 55 ? 14.673 -8.930  -7.113  1.00 11.73 ?  34  GLN A N   1 
ATOM   226 C  CA  . GLN A 1 55 ? 13.589 -8.155  -7.721  1.00 13.16 ?  34  GLN A CA  1 
ATOM   227 C  C   . GLN A 1 55 ? 13.130 -7.040  -6.790  1.00 14.97 ?  34  GLN A C   1 
ATOM   228 O  O   . GLN A 1 55 ? 12.868 -5.916  -7.237  1.00 15.96 ?  34  GLN A O   1 
ATOM   229 C  CB  . GLN A 1 55 ? 12.399 -9.045  -8.085  1.00 13.68 ?  34  GLN A CB  1 
ATOM   230 C  CG  . GLN A 1 55 ? 12.707 -10.281 -8.878  1.00 21.88 ?  34  GLN A CG  1 
ATOM   231 C  CD  . GLN A 1 55 ? 11.440 -11.044 -9.236  1.00 30.36 ?  34  GLN A CD  1 
ATOM   232 O  OE1 . GLN A 1 55 ? 10.812 -11.664 -8.373  1.00 34.42 ?  34  GLN A OE1 1 
ATOM   233 N  NE2 . GLN A 1 55 ? 11.078 -11.026 -10.515 1.00 37.69 ?  34  GLN A NE2 1 
ATOM   234 N  N   A SER A 1 56 ? 13.031 -7.330  -5.491  0.54 13.79 ?  35  SER A N   1 
ATOM   235 N  N   B SER A 1 56 ? 13.034 -7.325  -5.489  0.46 13.80 ?  35  SER A N   1 
ATOM   236 C  CA  A SER A 1 56 ? 12.601 -6.305  -4.545  0.54 13.87 ?  35  SER A CA  1 
ATOM   237 C  CA  B SER A 1 56 ? 12.593 -6.295  -4.551  0.46 13.89 ?  35  SER A CA  1 
ATOM   238 C  C   A SER A 1 56 ? 13.631 -5.190  -4.433  0.54 16.53 ?  35  SER A C   1 
ATOM   239 C  C   B SER A 1 56 ? 13.632 -5.189  -4.414  0.46 16.51 ?  35  SER A C   1 
ATOM   240 O  O   A SER A 1 56 ? 13.270 -4.016  -4.285  0.54 15.60 ?  35  SER A O   1 
ATOM   241 O  O   B SER A 1 56 ? 13.277 -4.019  -4.229  0.46 15.60 ?  35  SER A O   1 
ATOM   242 C  CB  A SER A 1 56 ? 12.345 -6.927  -3.174  0.54 16.22 ?  35  SER A CB  1 
ATOM   243 C  CB  B SER A 1 56 ? 12.290 -6.907  -3.184  0.46 16.24 ?  35  SER A CB  1 
ATOM   244 O  OG  A SER A 1 56 ? 11.287 -7.862  -3.227  0.54 18.27 ?  35  SER A OG  1 
ATOM   245 O  OG  B SER A 1 56 ? 12.140 -5.897  -2.195  0.46 19.50 ?  35  SER A OG  1 
ATOM   246 N  N   . ALA A 1 57 ? 14.918 -5.537  -4.491  1.00 13.76 ?  36  ALA A N   1 
ATOM   247 C  CA  . ALA A 1 57 ? 15.955 -4.517  -4.386  1.00 13.65 ?  36  ALA A CA  1 
ATOM   248 C  C   . ALA A 1 57 ? 15.917 -3.575  -5.584  1.00 11.66 ?  36  ALA A C   1 
ATOM   249 O  O   . ALA A 1 57 ? 16.037 -2.354  -5.422  1.00 14.48 ?  36  ALA A O   1 
ATOM   250 C  CB  . ALA A 1 57 ? 17.329 -5.174  -4.241  1.00 11.57 ?  36  ALA A CB  1 
ATOM   251 N  N   . VAL A 1 58 ? 15.725 -4.113  -6.791  1.00 10.53 ?  37  VAL A N   1 
ATOM   252 C  CA  . VAL A 1 58 ? 15.609 -3.252  -7.964  1.00 14.29 ?  37  VAL A CA  1 
ATOM   253 C  C   . VAL A 1 58 ? 14.347 -2.405  -7.868  1.00 16.46 ?  37  VAL A C   1 
ATOM   254 O  O   . VAL A 1 58 ? 14.375 -1.183  -8.060  1.00 16.68 ?  37  VAL A O   1 
ATOM   255 C  CB  . VAL A 1 58 ? 15.633 -4.093  -9.253  1.00 12.47 ?  37  VAL A CB  1 
ATOM   256 C  CG1 . VAL A 1 58 ? 15.390 -3.196  -10.469 1.00 13.96 ?  37  VAL A CG1 1 
ATOM   257 C  CG2 . VAL A 1 58 ? 16.963 -4.818  -9.380  1.00 13.56 ?  37  VAL A CG2 1 
ATOM   258 N  N   . SER A 1 59 ? 13.224 -3.042  -7.548  1.00 14.49 ?  38  SER A N   1 
ATOM   259 C  CA  . SER A 1 59 ? 11.952 -2.331  -7.525  1.00 17.72 ?  38  SER A CA  1 
ATOM   260 C  C   . SER A 1 59 ? 11.937 -1.239  -6.458  1.00 18.30 ?  38  SER A C   1 
ATOM   261 O  O   . SER A 1 59 ? 11.354 -0.168  -6.667  1.00 21.55 ?  38  SER A O   1 
ATOM   262 C  CB  . SER A 1 59 ? 10.814 -3.324  -7.302  1.00 22.13 ?  38  SER A CB  1 
ATOM   263 O  OG  . SER A 1 59 ? 9.637  -2.659  -6.890  1.00 41.18 ?  38  SER A OG  1 
ATOM   264 N  N   . ALA A 1 60 ? 12.564 -1.493  -5.307  1.00 17.35 ?  39  ALA A N   1 
ATOM   265 C  CA  . ALA A 1 60 ? 12.607 -0.524  -4.216  1.00 15.52 ?  39  ALA A CA  1 
ATOM   266 C  C   . ALA A 1 60 ? 13.775 0.434   -4.324  1.00 14.43 ?  39  ALA A C   1 
ATOM   267 O  O   . ALA A 1 60 ? 13.933 1.286   -3.448  1.00 17.65 ?  39  ALA A O   1 
ATOM   268 C  CB  . ALA A 1 60 ? 12.677 -1.235  -2.866  1.00 16.59 ?  39  ALA A CB  1 
ATOM   269 N  N   . ASN A 1 61 ? 14.611 0.290   -5.348  1.00 15.92 ?  40  ASN A N   1 
ATOM   270 C  CA  . ASN A 1 61 ? 15.766 1.154   -5.571  1.00 12.47 ?  40  ASN A CA  1 
ATOM   271 C  C   . ASN A 1 61 ? 16.788 1.047   -4.441  1.00 10.77 ?  40  ASN A C   1 
ATOM   272 O  O   . ASN A 1 61 ? 17.480 2.011   -4.124  1.00 14.56 ?  40  ASN A O   1 
ATOM   273 C  CB  . ASN A 1 61 ? 15.332 2.611   -5.789  1.00 16.01 ?  40  ASN A CB  1 
ATOM   274 C  CG  . ASN A 1 61 ? 16.471 3.503   -6.237  1.00 16.53 ?  40  ASN A CG  1 
ATOM   275 O  OD1 . ASN A 1 61 ? 17.219 3.169   -7.160  1.00 17.17 ?  40  ASN A OD1 1 
ATOM   276 N  ND2 . ASN A 1 61 ? 16.601 4.660   -5.596  1.00 18.11 ?  40  ASN A ND2 1 
ATOM   277 N  N   . ALA A 1 62 ? 16.908 -0.133  -3.832  1.00 13.00 ?  41  ALA A N   1 
ATOM   278 C  CA  . ALA A 1 62 ? 17.912 -0.319  -2.786  1.00 13.35 ?  41  ALA A CA  1 
ATOM   279 C  C   . ALA A 1 62 ? 19.298 0.039   -3.305  1.00 12.67 ?  41  ALA A C   1 
ATOM   280 O  O   . ALA A 1 62 ? 19.723 -0.430  -4.369  1.00 14.12 ?  41  ALA A O   1 
ATOM   281 C  CB  . ALA A 1 62 ? 17.900 -1.759  -2.275  1.00 14.88 ?  41  ALA A CB  1 
ATOM   282 N  N   . GLY A 1 63 ? 20.006 0.880   -2.560  1.00 12.49 ?  42  GLY A N   1 
ATOM   283 C  CA  . GLY A 1 63 ? 21.346 1.264   -2.958  1.00 12.51 ?  42  GLY A CA  1 
ATOM   284 C  C   . GLY A 1 63 ? 21.454 1.963   -4.294  1.00 13.09 ?  42  GLY A C   1 
ATOM   285 O  O   . GLY A 1 63 ? 22.557 2.084   -4.830  1.00 14.81 ?  42  GLY A O   1 
ATOM   286 N  N   . GLY A 1 64 ? 20.338 2.425   -4.853  1.00 12.81 ?  43  GLY A N   1 
ATOM   287 C  CA  . GLY A 1 64 ? 20.336 3.002   -6.183  1.00 14.03 ?  43  GLY A CA  1 
ATOM   288 C  C   . GLY A 1 64 ? 20.167 1.999   -7.303  1.00 13.45 ?  43  GLY A C   1 
ATOM   289 O  O   . GLY A 1 64 ? 20.447 2.328   -8.463  1.00 16.61 ?  43  GLY A O   1 
ATOM   290 N  N   . MET A 1 65 ? 19.659 0.805   -7.005  1.00 12.89 ?  44  MET A N   1 
ATOM   291 C  CA  . MET A 1 65 ? 19.631 -0.280  -7.967  1.00 12.84 ?  44  MET A CA  1 
ATOM   292 C  C   . MET A 1 65 ? 18.485 -0.149  -8.969  1.00 14.10 ?  44  MET A C   1 
ATOM   293 O  O   . MET A 1 65 ? 18.328 -1.021  -9.832  1.00 12.88 ?  44  MET A O   1 
ATOM   294 C  CB  . MET A 1 65 ? 19.510 -1.599  -7.213  1.00 11.18 ?  44  MET A CB  1 
ATOM   295 C  CG  . MET A 1 65 ? 20.827 -2.221  -6.876  1.00 10.39 ?  44  MET A CG  1 
ATOM   296 S  SD  . MET A 1 65 ? 20.587 -3.563  -5.710  1.00 10.47 ?  44  MET A SD  1 
ATOM   297 C  CE  . MET A 1 65 ? 19.787 -4.726  -6.826  1.00 9.97  ?  44  MET A CE  1 
ATOM   298 N  N   . GLY A 1 66 ? 17.641 0.880   -8.842  1.00 13.53 ?  45  GLY A N   1 
ATOM   299 C  CA  . GLY A 1 66 ? 16.460 0.963   -9.685  1.00 15.36 ?  45  GLY A CA  1 
ATOM   300 C  C   . GLY A 1 66 ? 16.765 1.101   -11.159 1.00 15.11 ?  45  GLY A C   1 
ATOM   301 O  O   . GLY A 1 66 ? 15.910 0.775   -11.993 1.00 14.24 ?  45  GLY A O   1 
ATOM   302 N  N   . PHE A 1 67 ? 17.963 1.573   -11.506 1.00 15.85 ?  46  PHE A N   1 
ATOM   303 C  CA  . PHE A 1 67 ? 18.315 1.680   -12.918 1.00 13.53 ?  46  PHE A CA  1 
ATOM   304 C  C   . PHE A 1 67 ? 18.400 0.324   -13.600 1.00 15.49 ?  46  PHE A C   1 
ATOM   305 O  O   . PHE A 1 67 ? 18.458 0.270   -14.830 1.00 19.98 ?  46  PHE A O   1 
ATOM   306 C  CB  . PHE A 1 67 ? 19.629 2.450   -13.085 1.00 16.40 ?  46  PHE A CB  1 
ATOM   307 C  CG  . PHE A 1 67 ? 20.865 1.668   -12.726 1.00 17.90 ?  46  PHE A CG  1 
ATOM   308 C  CD1 . PHE A 1 67 ? 21.175 1.393   -11.397 1.00 17.35 ?  46  PHE A CD1 1 
ATOM   309 C  CD2 . PHE A 1 67 ? 21.738 1.232   -13.716 1.00 16.74 ?  46  PHE A CD2 1 
ATOM   310 C  CE1 . PHE A 1 67 ? 22.319 0.690   -11.065 1.00 17.92 ?  46  PHE A CE1 1 
ATOM   311 C  CE2 . PHE A 1 67 ? 22.889 0.518   -13.389 1.00 18.47 ?  46  PHE A CE2 1 
ATOM   312 C  CZ  . PHE A 1 67 ? 23.178 0.244   -12.062 1.00 20.77 ?  46  PHE A CZ  1 
ATOM   313 N  N   . LEU A 1 68 ? 18.396 -0.763  -12.835 1.00 13.33 ?  47  LEU A N   1 
ATOM   314 C  CA  . LEU A 1 68 ? 18.428 -2.108  -13.379 1.00 11.00 ?  47  LEU A CA  1 
ATOM   315 C  C   . LEU A 1 68 ? 17.033 -2.663  -13.656 1.00 13.50 ?  47  LEU A C   1 
ATOM   316 O  O   . LEU A 1 68 ? 16.895 -3.862  -13.917 1.00 15.63 ?  47  LEU A O   1 
ATOM   317 C  CB  . LEU A 1 68 ? 19.189 -3.018  -12.409 1.00 11.44 ?  47  LEU A CB  1 
ATOM   318 C  CG  . LEU A 1 68 ? 20.659 -2.669  -12.246 1.00 13.79 ?  47  LEU A CG  1 
ATOM   319 C  CD1 . LEU A 1 68 ? 21.260 -3.532  -11.125 1.00 16.33 ?  47  LEU A CD1 1 
ATOM   320 C  CD2 . LEU A 1 68 ? 21.428 -2.882  -13.536 1.00 18.04 ?  47  LEU A CD2 1 
ATOM   321 N  N   . SER A 1 69 ? 16.000 -1.816  -13.606 1.00 13.73 ?  48  SER A N   1 
ATOM   322 C  CA  . SER A 1 69 ? 14.626 -2.288  -13.785 1.00 15.05 ?  48  SER A CA  1 
ATOM   323 C  C   . SER A 1 69 ? 14.349 -2.827  -15.180 1.00 18.93 ?  48  SER A C   1 
ATOM   324 O  O   . SER A 1 69 ? 13.299 -3.444  -15.383 1.00 21.17 ?  48  SER A O   1 
ATOM   325 C  CB  . SER A 1 69 ? 13.644 -1.167  -13.455 1.00 20.97 ?  48  SER A CB  1 
ATOM   326 O  OG  . SER A 1 69 ? 13.854 -0.043  -14.287 1.00 26.96 ?  48  SER A OG  1 
ATOM   327 N  N   . SER A 1 70 ? 15.249 -2.624  -16.134 1.00 16.65 ?  49  SER A N   1 
ATOM   328 C  CA  . SER A 1 70 ? 15.071 -3.167  -17.471 1.00 17.59 ?  49  SER A CA  1 
ATOM   329 C  C   . SER A 1 70 ? 15.425 -4.646  -17.566 1.00 17.66 ?  49  SER A C   1 
ATOM   330 O  O   . SER A 1 70 ? 15.068 -5.291  -18.558 1.00 19.78 ?  49  SER A O   1 
ATOM   331 C  CB  . SER A 1 70 ? 15.908 -2.357  -18.456 1.00 20.49 ?  49  SER A CB  1 
ATOM   332 O  OG  . SER A 1 70 ? 17.277 -2.441  -18.087 1.00 24.47 ?  49  SER A OG  1 
ATOM   333 N  N   . LEU A 1 71 ? 16.107 -5.207  -16.570 1.00 17.11 ?  50  LEU A N   1 
ATOM   334 C  CA  . LEU A 1 71 ? 16.437 -6.624  -16.618 1.00 14.40 ?  50  LEU A CA  1 
ATOM   335 C  C   . LEU A 1 71 ? 15.175 -7.475  -16.488 1.00 13.42 ?  50  LEU A C   1 
ATOM   336 O  O   . LEU A 1 71 ? 14.269 -7.166  -15.701 1.00 17.90 ?  50  LEU A O   1 
ATOM   337 C  CB  . LEU A 1 71 ? 17.426 -6.973  -15.507 1.00 14.48 ?  50  LEU A CB  1 
ATOM   338 C  CG  . LEU A 1 71 ? 18.789 -6.278  -15.647 1.00 18.79 ?  50  LEU A CG  1 
ATOM   339 C  CD1 . LEU A 1 71 ? 19.774 -6.803  -14.604 1.00 18.36 ?  50  LEU A CD1 1 
ATOM   340 C  CD2 . LEU A 1 71 ? 19.344 -6.472  -17.031 1.00 23.15 ?  50  LEU A CD2 1 
ATOM   341 N  N   . THR A 1 72 ? 15.125 -8.558  -17.262 1.00 19.18 ?  51  THR A N   1 
ATOM   342 C  CA  . THR A 1 72 ? 13.978 -9.452  -17.235 1.00 17.71 ?  51  THR A CA  1 
ATOM   343 C  C   . THR A 1 72 ? 14.110 -10.467 -16.105 1.00 17.01 ?  51  THR A C   1 
ATOM   344 O  O   . THR A 1 72 ? 15.175 -10.647 -15.507 1.00 15.78 ?  51  THR A O   1 
ATOM   345 C  CB  . THR A 1 72 ? 13.838 -10.212 -18.552 1.00 15.91 ?  51  THR A CB  1 
ATOM   346 O  OG1 . THR A 1 72 ? 14.908 -11.155 -18.667 1.00 17.87 ?  51  THR A OG1 1 
ATOM   347 C  CG2 . THR A 1 72 ? 13.902 -9.259  -19.730 1.00 22.21 ?  51  THR A CG2 1 
ATOM   348 N  N   . SER A 1 73 ? 13.005 -11.166 -15.840 1.00 18.00 ?  52  SER A N   1 
ATOM   349 C  CA  . SER A 1 73 ? 13.036 -12.240 -14.855 1.00 18.11 ?  52  SER A CA  1 
ATOM   350 C  C   . SER A 1 73 ? 14.059 -13.310 -15.220 1.00 14.04 ?  52  SER A C   1 
ATOM   351 O  O   . SER A 1 73 ? 14.723 -13.867 -14.337 1.00 15.04 ?  52  SER A O   1 
ATOM   352 C  CB  . SER A 1 73 ? 11.642 -12.853 -14.719 1.00 21.46 ?  52  SER A CB  1 
ATOM   353 O  OG  . SER A 1 73 ? 11.207 -13.402 -15.954 1.00 23.58 ?  52  SER A OG  1 
ATOM   354 N  N   . ALA A 1 74 ? 14.175 -13.640 -16.510 1.00 15.23 ?  53  ALA A N   1 
ATOM   355 C  CA  . ALA A 1 74 ? 15.159 -14.628 -16.940 1.00 13.48 ?  53  ALA A CA  1 
ATOM   356 C  C   . ALA A 1 74 ? 16.582 -14.155 -16.674 1.00 13.17 ?  53  ALA A C   1 
ATOM   357 O  O   . ALA A 1 74 ? 17.450 -14.968 -16.335 1.00 14.91 ?  53  ALA A O   1 
ATOM   358 C  CB  . ALA A 1 74 ? 14.982 -14.947 -18.424 1.00 13.44 ?  53  ALA A CB  1 
ATOM   359 N  N   . GLN A 1 75 ? 16.831 -12.849 -16.803 1.00 12.97 ?  54  GLN A N   1 
ATOM   360 C  CA  . GLN A 1 75 ? 18.158 -12.309 -16.522 1.00 10.89 ?  54  GLN A CA  1 
ATOM   361 C  C   . GLN A 1 75 ? 18.441 -12.261 -15.027 1.00 10.31 ?  54  GLN A C   1 
ATOM   362 O  O   . GLN A 1 75 ? 19.520 -12.672 -14.575 1.00 10.58 ?  54  GLN A O   1 
ATOM   363 C  CB  . GLN A 1 75 ? 18.295 -10.919 -17.145 1.00 12.53 ?  54  GLN A CB  1 
ATOM   364 C  CG  . GLN A 1 75 ? 18.278 -10.957 -18.662 1.00 13.53 ?  54  GLN A CG  1 
ATOM   365 C  CD  . GLN A 1 75 ? 18.167 -9.579  -19.263 1.00 13.34 ?  54  GLN A CD  1 
ATOM   366 O  OE1 . GLN A 1 75 ? 17.429 -8.728  -18.777 1.00 19.13 ?  54  GLN A OE1 1 
ATOM   367 N  NE2 . GLN A 1 75 ? 18.933 -9.343  -20.316 1.00 28.60 ?  54  GLN A NE2 1 
ATOM   368 N  N   . LEU A 1 76 ? 17.478 -11.782 -14.239 1.00 11.64 ?  55  LEU A N   1 
ATOM   369 C  CA  . LEU A 1 76 ? 17.684 -11.745 -12.795 1.00 11.11 ?  55  LEU A CA  1 
ATOM   370 C  C   . LEU A 1 76 ? 17.850 -13.151 -12.221 1.00 9.43  ?  55  LEU A C   1 
ATOM   371 O  O   . LEU A 1 76 ? 18.708 -13.378 -11.369 1.00 10.66 ?  55  LEU A O   1 
ATOM   372 C  CB  . LEU A 1 76 ? 16.526 -11.012 -12.108 1.00 12.89 ?  55  LEU A CB  1 
ATOM   373 C  CG  . LEU A 1 76 ? 16.291 -9.543  -12.485 1.00 13.69 ?  55  LEU A CG  1 
ATOM   374 C  CD1 . LEU A 1 76 ? 15.080 -9.022  -11.724 1.00 17.35 ?  55  LEU A CD1 1 
ATOM   375 C  CD2 . LEU A 1 76 ? 17.497 -8.679  -12.198 1.00 13.75 ?  55  LEU A CD2 1 
ATOM   376 N  N   . GLN A 1 77 ? 17.058 -14.117 -12.691 1.00 10.61 ?  56  GLN A N   1 
ATOM   377 C  CA  . GLN A 1 77 ? 17.217 -15.480 -12.197 1.00 9.85  ?  56  GLN A CA  1 
ATOM   378 C  C   . GLN A 1 77 ? 18.582 -16.047 -12.559 1.00 11.27 ?  56  GLN A C   1 
ATOM   379 O  O   . GLN A 1 77 ? 19.181 -16.790 -11.773 1.00 12.66 ?  56  GLN A O   1 
ATOM   380 C  CB  . GLN A 1 77 ? 16.112 -16.382 -12.754 1.00 10.28 ?  56  GLN A CB  1 
ATOM   381 C  CG  . GLN A 1 77 ? 16.179 -17.804 -12.201 1.00 12.60 ?  56  GLN A CG  1 
ATOM   382 C  CD  . GLN A 1 77 ? 15.812 -17.861 -10.725 1.00 12.08 ?  56  GLN A CD  1 
ATOM   383 O  OE1 . GLN A 1 77 ? 14.661 -17.619 -10.362 1.00 13.24 ?  56  GLN A OE1 1 
ATOM   384 N  NE2 . GLN A 1 77 ? 16.789 -18.169 -9.868  1.00 12.34 ?  56  GLN A NE2 1 
ATOM   385 N  N   . ALA A 1 78 ? 19.083 -15.729 -13.759 1.00 11.39 ?  57  ALA A N   1 
ATOM   386 C  CA  . ALA A 1 78 ? 20.389 -16.232 -14.152 1.00 9.55  ?  57  ALA A CA  1 
ATOM   387 C  C   . ALA A 1 78 ? 21.469 -15.715 -13.218 1.00 11.67 ?  57  ALA A C   1 
ATOM   388 O  O   . ALA A 1 78 ? 22.398 -16.453 -12.871 1.00 13.43 ?  57  ALA A O   1 
ATOM   389 C  CB  . ALA A 1 78 ? 20.705 -15.837 -15.591 1.00 10.60 ?  57  ALA A CB  1 
ATOM   390 N  N   . ILE A 1 79 ? 21.347 -14.451 -12.791 1.00 9.87  ?  58  ILE A N   1 
ATOM   391 C  CA  . ILE A 1 79 ? 22.303 -13.873 -11.844 1.00 10.39 ?  58  ILE A CA  1 
ATOM   392 C  C   . ILE A 1 79 ? 22.184 -14.546 -10.480 1.00 11.80 ?  58  ILE A C   1 
ATOM   393 O  O   . ILE A 1 79 ? 23.193 -14.913 -9.859  1.00 12.41 ?  58  ILE A O   1 
ATOM   394 C  CB  . ILE A 1 79 ? 22.095 -12.350 -11.750 1.00 10.93 ?  58  ILE A CB  1 
ATOM   395 C  CG1 . ILE A 1 79 ? 22.397 -11.705 -13.106 1.00 10.24 ?  58  ILE A CG1 1 
ATOM   396 C  CG2 . ILE A 1 79 ? 22.957 -11.748 -10.642 1.00 10.84 ?  58  ILE A CG2 1 
ATOM   397 C  CD1 . ILE A 1 79 ? 21.998 -10.248 -13.199 1.00 12.17 ?  58  ILE A CD1 1 
ATOM   398 N  N   . VAL A 1 80 ? 20.949 -14.725 -9.995  1.00 11.02 ?  59  VAL A N   1 
ATOM   399 C  CA  . VAL A 1 80 ? 20.730 -15.442 -8.739  1.00 10.87 ?  59  VAL A CA  1 
ATOM   400 C  C   . VAL A 1 80 ? 21.371 -16.821 -8.791  1.00 11.55 ?  59  VAL A C   1 
ATOM   401 O  O   . VAL A 1 80 ? 22.013 -17.266 -7.831  1.00 12.48 ?  59  VAL A O   1 
ATOM   402 C  CB  . VAL A 1 80 ? 19.221 -15.548 -8.432  1.00 10.34 ?  59  VAL A CB  1 
ATOM   403 C  CG1 . VAL A 1 80 ? 18.980 -16.507 -7.245  1.00 11.29 ?  59  VAL A CG1 1 
ATOM   404 C  CG2 . VAL A 1 80 ? 18.637 -14.187 -8.152  1.00 10.85 ?  59  VAL A CG2 1 
ATOM   405 N  N   . ASP A 1 81 ? 21.207 -17.522 -9.913  1.00 10.90 ?  60  ASP A N   1 
ATOM   406 C  CA  . ASP A 1 81 ? 21.679 -18.899 -9.976  1.00 10.91 ?  60  ASP A CA  1 
ATOM   407 C  C   . ASP A 1 81 ? 23.200 -18.974 -9.922  1.00 13.18 ?  60  ASP A C   1 
ATOM   408 O  O   . ASP A 1 81 ? 23.763 -19.873 -9.284  1.00 15.45 ?  60  ASP A O   1 
ATOM   409 C  CB  . ASP A 1 81 ? 21.155 -19.571 -11.245 1.00 12.67 ?  60  ASP A CB  1 
ATOM   410 C  CG  . ASP A 1 81 ? 19.653 -19.821 -11.206 1.00 16.34 ?  60  ASP A CG  1 
ATOM   411 O  OD1 . ASP A 1 81 ? 19.061 -19.839 -10.097 1.00 18.43 ?  60  ASP A OD1 1 
ATOM   412 O  OD2 . ASP A 1 81 ? 19.075 -20.031 -12.302 1.00 18.19 -1 60  ASP A OD2 1 
ATOM   413 N  N   . VAL A 1 82 ? 23.889 -18.042 -10.582 1.00 13.31 ?  61  VAL A N   1 
ATOM   414 C  CA  . VAL A 1 82 ? 25.342 -18.111 -10.539 1.00 16.03 ?  61  VAL A CA  1 
ATOM   415 C  C   . VAL A 1 82 ? 25.858 -17.679 -9.168  1.00 15.33 ?  61  VAL A C   1 
ATOM   416 O  O   . VAL A 1 82 ? 26.945 -18.089 -8.760  1.00 18.07 ?  61  VAL A O   1 
ATOM   417 C  CB  . VAL A 1 82 ? 25.944 -17.297 -11.705 1.00 18.71 ?  61  VAL A CB  1 
ATOM   418 C  CG1 . VAL A 1 82 ? 25.842 -15.799 -11.474 1.00 14.01 ?  61  VAL A CG1 1 
ATOM   419 C  CG2 . VAL A 1 82 ? 27.355 -17.743 -11.989 1.00 28.78 ?  61  VAL A CG2 1 
ATOM   420 N  N   . LEU A 1 83 ? 25.086 -16.895 -8.419  1.00 11.88 ?  62  LEU A N   1 
ATOM   421 C  CA  . LEU A 1 83 ? 25.467 -16.539 -7.056  1.00 11.87 ?  62  LEU A CA  1 
ATOM   422 C  C   . LEU A 1 83 ? 25.183 -17.657 -6.066  1.00 15.26 ?  62  LEU A C   1 
ATOM   423 O  O   . LEU A 1 83 ? 25.665 -17.602 -4.929  1.00 14.13 ?  62  LEU A O   1 
ATOM   424 C  CB  . LEU A 1 83 ? 24.733 -15.267 -6.632  1.00 10.89 ?  62  LEU A CB  1 
ATOM   425 C  CG  . LEU A 1 83 ? 25.314 -13.989 -7.226  1.00 10.43 ?  62  LEU A CG  1 
ATOM   426 C  CD1 . LEU A 1 83 ? 24.330 -12.832 -7.056  1.00 10.32 ?  62  LEU A CD1 1 
ATOM   427 C  CD2 . LEU A 1 83 ? 26.627 -13.663 -6.545  1.00 10.65 ?  62  LEU A CD2 1 
ATOM   428 N  N   . ALA A 1 84 ? 24.409 -18.656 -6.473  1.00 12.63 ?  63  ALA A N   1 
ATOM   429 C  CA  . ALA A 1 84 ? 24.121 -19.811 -5.641  1.00 15.07 ?  63  ALA A CA  1 
ATOM   430 C  C   . ALA A 1 84 ? 25.188 -20.887 -5.776  1.00 19.31 ?  63  ALA A C   1 
ATOM   431 O  O   . ALA A 1 84 ? 25.340 -21.710 -4.866  1.00 31.69 ?  63  ALA A O   1 
ATOM   432 C  CB  . ALA A 1 84 ? 22.747 -20.384 -6.003  1.00 16.55 ?  63  ALA A CB  1 
ATOM   433 N  N   . VAL A 1 85 ? 25.919 -20.897 -6.890  1.00 26.21 ?  64  VAL A N   1 
ATOM   434 C  CA  . VAL A 1 85 ? 26.981 -21.874 -7.113  1.00 33.20 ?  64  VAL A CA  1 
ATOM   435 C  C   . VAL A 1 85 ? 28.168 -21.481 -6.243  1.00 36.12 ?  64  VAL A C   1 
ATOM   436 O  O   . VAL A 1 85 ? 29.295 -21.907 -6.480  1.00 45.91 ?  64  VAL A O   1 
ATOM   437 C  CB  . VAL A 1 85 ? 27.394 -21.975 -8.611  1.00 30.88 ?  64  VAL A CB  1 
ATOM   438 C  CG1 . VAL A 1 85 ? 26.178 -22.175 -9.515  1.00 32.42 ?  64  VAL A CG1 1 
ATOM   439 C  CG2 . VAL A 1 85 ? 28.217 -20.778 -9.054  1.00 41.92 ?  64  VAL A CG2 1 
HETATM 440 NA NA  . NA  B 2 .  ? 19.064 6.467   -5.931  1.00 13.52 ?  101 NA  A NA  1 
HETATM 441 FE FE  . HEC C 3 .  ? 22.760 -4.427  -5.120  1.00 10.69 ?  102 HEC A FE  1 
HETATM 442 C  CHA . HEC C 3 .  ? 21.181 -4.157  -2.142  1.00 11.78 ?  102 HEC A CHA 1 
HETATM 443 C  CHB . HEC C 3 .  ? 21.862 -7.698  -5.325  1.00 11.76 ?  102 HEC A CHB 1 
HETATM 444 C  CHC . HEC C 3 .  ? 23.779 -4.451  -8.358  1.00 11.90 ?  102 HEC A CHC 1 
HETATM 445 C  CHD . HEC C 3 .  ? 24.487 -1.463  -4.615  1.00 11.59 ?  102 HEC A CHD 1 
HETATM 446 N  NA  . HEC C 3 .  ? 21.779 -5.684  -3.935  1.00 9.82  ?  102 HEC A NA  1 
HETATM 447 C  C1A . HEC C 3 .  ? 21.074 -5.352  -2.794  1.00 8.51  ?  102 HEC A C1A 1 
HETATM 448 C  C2A . HEC C 3 .  ? 20.224 -6.459  -2.412  1.00 12.99 ?  102 HEC A C2A 1 
HETATM 449 C  C3A . HEC C 3 .  ? 20.416 -7.437  -3.308  1.00 9.68  ?  102 HEC A C3A 1 
HETATM 450 C  C4A . HEC C 3 .  ? 21.399 -6.971  -4.262  1.00 10.09 ?  102 HEC A C4A 1 
HETATM 451 C  CMA . HEC C 3 .  ? 19.740 -8.830  -3.347  1.00 11.97 ?  102 HEC A CMA 1 
HETATM 452 C  CAA . HEC C 3 .  ? 19.242 -6.462  -1.221  1.00 13.57 ?  102 HEC A CAA 1 
HETATM 453 C  CBA . HEC C 3 .  ? 19.898 -6.806  0.101   1.00 11.71 ?  102 HEC A CBA 1 
HETATM 454 C  CGA . HEC C 3 .  ? 19.980 -8.305  0.229   1.00 12.63 ?  102 HEC A CGA 1 
HETATM 455 O  O1A . HEC C 3 .  ? 18.931 -9.013  0.246   1.00 15.28 ?  102 HEC A O1A 1 
HETATM 456 O  O2A . HEC C 3 .  ? 21.131 -8.791  0.323   1.00 17.80 ?  102 HEC A O2A 1 
HETATM 457 N  NB  . HEC C 3 .  ? 22.798 -5.786  -6.544  1.00 9.07  ?  102 HEC A NB  1 
HETATM 458 C  C1B . HEC C 3 .  ? 22.366 -7.086  -6.442  1.00 10.49 ?  102 HEC A C1B 1 
HETATM 459 C  C2B . HEC C 3 .  ? 22.401 -7.670  -7.751  1.00 13.28 ?  102 HEC A C2B 1 
HETATM 460 C  C3B . HEC C 3 .  ? 22.975 -6.791  -8.576  1.00 10.63 ?  102 HEC A C3B 1 
HETATM 461 C  C4B . HEC C 3 .  ? 23.187 -5.578  -7.849  1.00 9.38  ?  102 HEC A C4B 1 
HETATM 462 C  CMB . HEC C 3 .  ? 22.077 -9.154  -8.050  1.00 18.29 ?  102 HEC A CMB 1 
HETATM 463 C  CAB . HEC C 3 .  ? 23.249 -6.937  -10.082 1.00 9.71  ?  102 HEC A CAB 1 
HETATM 464 C  CBB . HEC C 3 .  ? 21.939 -7.259  -10.865 1.00 10.92 ?  102 HEC A CBB 1 
HETATM 465 N  NC  . HEC C 3 .  ? 23.962 -3.211  -6.242  1.00 11.31 ?  102 HEC A NC  1 
HETATM 466 C  C1C . HEC C 3 .  ? 24.165 -3.368  -7.596  1.00 11.11 ?  102 HEC A C1C 1 
HETATM 467 C  C2C . HEC C 3 .  ? 24.610 -2.104  -8.129  1.00 12.35 ?  102 HEC A C2C 1 
HETATM 468 C  C3C . HEC C 3 .  ? 24.994 -1.334  -7.095  1.00 13.02 ?  102 HEC A C3C 1 
HETATM 469 C  C4C . HEC C 3 .  ? 24.487 -1.973  -5.891  1.00 12.10 ?  102 HEC A C4C 1 
HETATM 470 C  CMC . HEC C 3 .  ? 25.167 -2.010  -9.565  1.00 14.44 ?  102 HEC A CMC 1 
HETATM 471 C  CAC . HEC C 3 .  ? 25.758 0.019   -7.151  1.00 16.73 ?  102 HEC A CAC 1 
HETATM 472 C  CBC . HEC C 3 .  ? 25.175 1.147   -8.016  1.00 14.27 ?  102 HEC A CBC 1 
HETATM 473 N  ND  . HEC C 3 .  ? 22.810 -3.027  -3.657  1.00 9.81  ?  102 HEC A ND  1 
HETATM 474 C  C1D . HEC C 3 .  ? 23.664 -1.924  -3.603  1.00 11.41 ?  102 HEC A C1D 1 
HETATM 475 C  C2D . HEC C 3 .  ? 23.562 -1.354  -2.282  1.00 12.04 ?  102 HEC A C2D 1 
HETATM 476 C  C3D . HEC C 3 .  ? 22.542 -2.183  -1.529  1.00 13.49 ?  102 HEC A C3D 1 
HETATM 477 C  C4D . HEC C 3 .  ? 22.117 -3.202  -2.453  1.00 11.97 ?  102 HEC A C4D 1 
HETATM 478 C  CMD . HEC C 3 .  ? 24.325 -0.155  -1.708  1.00 12.03 ?  102 HEC A CMD 1 
HETATM 479 C  CAD . HEC C 3 .  ? 22.087 -1.956  -0.073  1.00 14.64 ?  102 HEC A CAD 1 
HETATM 480 C  CBD . HEC C 3 .  ? 23.160 -2.456  0.885   1.00 14.86 ?  102 HEC A CBD 1 
HETATM 481 C  CGD . HEC C 3 .  ? 23.320 -3.946  0.706   1.00 16.35 ?  102 HEC A CGD 1 
HETATM 482 O  O1D . HEC C 3 .  ? 24.339 -4.375  0.112   1.00 19.88 ?  102 HEC A O1D 1 
HETATM 483 O  O2D . HEC C 3 .  ? 22.420 -4.696  1.162   1.00 19.64 ?  102 HEC A O2D 1 
HETATM 484 O  O   . HOH D 4 .  ? 9.927  -13.106 -6.804  1.00 35.78 ?  201 HOH A O   1 
HETATM 485 O  O   . HOH D 4 .  ? 15.532 -11.660 -21.003 1.00 30.88 ?  202 HOH A O   1 
HETATM 486 O  O   . HOH D 4 .  ? 26.546 -3.276  -0.417  1.00 24.97 ?  203 HOH A O   1 
HETATM 487 O  O   . HOH D 4 .  ? 18.569 -20.270 -7.632  1.00 26.61 ?  204 HOH A O   1 
HETATM 488 O  O   . HOH D 4 .  ? 13.779 -14.028 -0.783  1.00 15.32 ?  205 HOH A O   1 
HETATM 489 O  O   . HOH D 4 .  ? 20.930 -10.987 -21.544 1.00 32.44 ?  206 HOH A O   1 
HETATM 490 O  O   . HOH D 4 .  ? 25.329 -14.122 -18.324 1.00 15.61 ?  207 HOH A O   1 
HETATM 491 O  O   . HOH D 4 .  ? 22.793 -18.956 -14.130 1.00 19.76 ?  208 HOH A O   1 
HETATM 492 O  O   . HOH D 4 .  ? 18.591 -16.534 -18.957 1.00 17.13 ?  209 HOH A O   1 
HETATM 493 O  O   . HOH D 4 .  ? 20.985 -11.320 -0.704  1.00 13.67 ?  210 HOH A O   1 
HETATM 494 O  O   . HOH D 4 .  ? 21.117 -18.150 -18.375 1.00 15.30 ?  211 HOH A O   1 
HETATM 495 O  O   . HOH D 4 .  ? 14.631 -5.865  -13.316 1.00 32.86 ?  212 HOH A O   1 
HETATM 496 O  O   . HOH D 4 .  ? 32.719 -15.110 -13.753 1.00 14.56 ?  213 HOH A O   1 
HETATM 497 O  O   . HOH D 4 .  ? 15.225 2.259   -14.914 1.00 28.29 ?  214 HOH A O   1 
HETATM 498 O  O   . HOH D 4 .  ? 28.368 -13.451 -0.160  1.00 20.81 ?  215 HOH A O   1 
HETATM 499 O  O   . HOH D 4 .  ? 22.159 -16.980 -4.941  1.00 12.55 ?  216 HOH A O   1 
HETATM 500 O  O   . HOH D 4 .  ? 34.006 -19.340 -13.714 1.00 37.24 ?  217 HOH A O   1 
HETATM 501 O  O   . HOH D 4 .  ? 31.225 -12.763 -13.456 1.00 17.46 ?  218 HOH A O   1 
HETATM 502 O  O   . HOH D 4 .  ? 19.674 -9.200  4.179   1.00 32.11 ?  219 HOH A O   1 
HETATM 503 O  O   . HOH D 4 .  ? 26.113 -15.144 1.729   1.00 41.42 ?  220 HOH A O   1 
HETATM 504 O  O   . HOH D 4 .  ? 24.197 -11.422 -25.581 1.00 28.69 ?  221 HOH A O   1 
HETATM 505 O  O   . HOH D 4 .  ? 16.475 -7.764  0.892   1.00 24.99 ?  222 HOH A O   1 
HETATM 506 O  O   . HOH D 4 .  ? 21.237 -3.481  3.431   1.00 42.11 ?  223 HOH A O   1 
HETATM 507 O  O   . HOH D 4 .  ? 24.112 -17.098 -24.639 1.00 18.08 ?  224 HOH A O   1 
HETATM 508 O  O   . HOH D 4 .  ? 32.918 -6.671  -13.859 1.00 23.01 ?  225 HOH A O   1 
HETATM 509 O  O   . HOH D 4 .  ? 29.580 -4.102  -12.718 1.00 19.25 ?  226 HOH A O   1 
HETATM 510 O  O   . HOH D 4 .  ? 11.611 -7.640  -14.649 1.00 45.47 ?  227 HOH A O   1 
HETATM 511 O  O   . HOH D 4 .  ? 10.548 -10.370 -17.249 1.00 26.54 ?  228 HOH A O   1 
HETATM 512 O  O   . HOH D 4 .  ? 27.595 -1.601  -2.625  1.00 29.22 ?  229 HOH A O   1 
HETATM 513 O  O   . HOH D 4 .  ? 15.442 -6.735  -1.197  1.00 23.39 ?  230 HOH A O   1 
HETATM 514 O  O   . HOH D 4 .  ? 18.669 4.248   -9.974  1.00 28.53 ?  231 HOH A O   1 
HETATM 515 O  O   . HOH D 4 .  ? 25.848 -12.732 -22.393 1.00 43.17 ?  232 HOH A O   1 
HETATM 516 O  O   . HOH D 4 .  ? 23.418 -12.480 -0.242  1.00 17.44 ?  233 HOH A O   1 
HETATM 517 O  O   . HOH D 4 .  ? 36.223 -7.892  -6.191  1.00 36.58 ?  234 HOH A O   1 
HETATM 518 O  O   . HOH D 4 .  ? 32.938 -11.165 -11.910 1.00 12.20 ?  235 HOH A O   1 
HETATM 519 O  O   . HOH D 4 .  ? 25.794 -8.126  1.702   1.00 27.87 ?  236 HOH A O   1 
HETATM 520 O  O   . HOH D 4 .  ? 23.252 -6.775  -19.372 1.00 28.32 ?  237 HOH A O   1 
HETATM 521 O  O   . HOH D 4 .  ? 34.819 -13.449 -10.587 1.00 17.97 ?  238 HOH A O   1 
HETATM 522 O  O   . HOH D 4 .  ? 25.589 2.768   -4.476  1.00 39.47 ?  239 HOH A O   1 
HETATM 523 O  O   . HOH D 4 .  ? 14.342 -4.195  -0.759  1.00 36.63 ?  240 HOH A O   1 
HETATM 524 O  O   . HOH D 4 .  ? 26.474 -10.148 2.930   1.00 32.51 ?  241 HOH A O   1 
HETATM 525 O  O   . HOH D 4 .  ? 30.598 -19.548 -4.781  1.00 39.83 ?  242 HOH A O   1 
HETATM 526 O  O   . HOH D 4 .  ? 28.170 -2.011  -13.210 1.00 41.78 ?  243 HOH A O   1 
HETATM 527 O  O   . HOH D 4 .  ? 22.292 -9.217  3.267   1.00 38.32 ?  244 HOH A O   1 
HETATM 528 O  O   . HOH D 4 .  ? 29.403 -17.745 -6.472  1.00 37.09 ?  245 HOH A O   1 
HETATM 529 O  O   . HOH D 4 .  ? 32.626 -2.782  -3.405  1.00 38.59 ?  246 HOH A O   1 
HETATM 530 O  O   . HOH D 4 .  ? 26.319 -1.439  -13.456 1.00 47.94 ?  247 HOH A O   1 
HETATM 531 O  O   . HOH D 4 .  ? 29.189 -11.476 2.275   1.00 40.10 ?  248 HOH A O   1 
HETATM 532 O  O   . HOH D 4 .  ? 26.515 -2.346  2.152   1.00 35.07 ?  249 HOH A O   1 
HETATM 533 O  O   . HOH D 4 .  ? 17.161 -6.248  -21.384 1.00 29.58 ?  250 HOH A O   1 
HETATM 534 O  O   . HOH D 4 .  ? 30.063 -8.288  -19.648 1.00 37.88 ?  251 HOH A O   1 
HETATM 535 O  O   . HOH D 4 .  ? 18.862 -3.486  1.160   1.00 31.44 ?  252 HOH A O   1 
HETATM 536 O  O   . HOH D 4 .  ? 12.323 -7.171  1.365   1.00 39.43 ?  253 HOH A O   1 
HETATM 537 O  O   . HOH D 4 .  ? 19.407 -5.548  -20.397 1.00 35.82 ?  254 HOH A O   1 
HETATM 538 O  O   . HOH D 4 .  ? 25.035 -21.503 -13.118 1.00 34.17 ?  255 HOH A O   1 
HETATM 539 O  O   . HOH D 4 .  ? 33.867 -3.976  -4.663  1.00 39.76 ?  256 HOH A O   1 
HETATM 540 O  O   . HOH D 4 .  ? 22.563 -4.725  5.209   1.00 46.30 ?  257 HOH A O   1 
HETATM 541 O  O   . HOH D 4 .  ? 31.645 -6.385  -18.099 1.00 35.83 ?  258 HOH A O   1 
HETATM 542 O  O   . HOH D 4 .  ? 12.110 -9.794  0.365   1.00 30.73 ?  259 HOH A O   1 
HETATM 543 O  O   . HOH D 4 .  ? 16.129 -7.947  -23.188 1.00 38.89 ?  260 HOH A O   1 
HETATM 544 O  O   . HOH D 4 .  ? 25.720 -10.861 -21.431 1.00 34.37 ?  261 HOH A O   1 
HETATM 545 O  O   . HOH D 4 .  ? 33.454 -6.767  -16.931 1.00 36.68 ?  262 HOH A O   1 
HETATM 546 O  O   . HOH D 4 .  ? 34.941 -15.566 -12.114 1.00 22.27 ?  263 HOH A O   1 
HETATM 547 O  O   . HOH D 4 .  ? 19.036 -6.508  -23.648 1.00 35.55 ?  264 HOH A O   1 
HETATM 548 O  O   . HOH D 4 .  ? 34.049 -8.581  -12.204 1.00 20.72 ?  265 HOH A O   1 
HETATM 549 O  O   . HOH D 4 .  ? 23.515 -22.605 -13.557 1.00 42.13 ?  266 HOH A O   1 
HETATM 550 O  O   . HOH D 4 .  ? 14.604 -2.394  0.294   1.00 45.73 ?  267 HOH A O   1 
HETATM 551 O  O   . HOH D 4 .  ? 16.995 -4.889  2.670   1.00 44.89 ?  268 HOH A O   1 
HETATM 552 O  O   . HOH D 4 .  ? 23.320 -25.038 -11.115 1.00 44.02 ?  269 HOH A O   1 
# 
