data_9GYN
# 
_entry.id   9GYN 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.403 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
_database_2.pdbx_database_accession 
_database_2.pdbx_DOI 
PDB   9GYN         pdb_00009gyn 10.2210/pdb9gyn/pdb 
WWPDB D_1292142183 ?            ?                   
# 
loop_
_pdbx_audit_revision_history.ordinal 
_pdbx_audit_revision_history.data_content_type 
_pdbx_audit_revision_history.major_revision 
_pdbx_audit_revision_history.minor_revision 
_pdbx_audit_revision_history.revision_date 
_pdbx_audit_revision_history.part_number 
1 'Structure model' 1 0 2025-05-28 ? 
2 'Structure model' 1 1 2025-06-11 ? 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
_pdbx_audit_revision_details.details             ? 
# 
_pdbx_audit_revision_group.ordinal             1 
_pdbx_audit_revision_group.revision_ordinal    2 
_pdbx_audit_revision_group.data_content_type   'Structure model' 
_pdbx_audit_revision_group.group               'Database references' 
# 
loop_
_pdbx_audit_revision_category.ordinal 
_pdbx_audit_revision_category.revision_ordinal 
_pdbx_audit_revision_category.data_content_type 
_pdbx_audit_revision_category.category 
1 2 'Structure model' citation        
2 2 'Structure model' citation_author 
# 
loop_
_pdbx_audit_revision_item.ordinal 
_pdbx_audit_revision_item.revision_ordinal 
_pdbx_audit_revision_item.data_content_type 
_pdbx_audit_revision_item.item 
1 2 'Structure model' '_citation.page_first'              
2 2 'Structure model' '_citation.page_last'               
3 2 'Structure model' '_citation.title'                   
4 2 'Structure model' '_citation_author.identifier_ORCID' 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9GYN 
_pdbx_database_status.recvd_initial_deposition_date   2024-10-02 
_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           N 
# 
_pdbx_contact_author.id                 2 
_pdbx_contact_author.email              kylie.vincent@chem.ox.ac.uk 
_pdbx_contact_author.name_first         Kylie 
_pdbx_contact_author.name_last          Vincent 
_pdbx_contact_author.name_mi            A 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0001-6444-9382 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Carr, S.B.'    1 0000-0002-1473-457X 
'Wei, J.'       2 ?                   
'Vincent, K.A.' 3 0000-0001-6444-9382 
# 
_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                   GE 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            Chembiochem 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            ? 
_citation.journal_id_ISSN           1439-7633 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            ? 
_citation.language                  ? 
_citation.page_first                e2500251 
_citation.page_last                 e2500251 
_citation.title                     
'Cyanophenylalanine as an Infrared Probe for Iron-Sulfur Cluster Redox State in Multicenter Metalloenzymes.' 
_citation.year                      2025 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1002/cbic.202500251 
_citation.pdbx_database_id_PubMed   40347495 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Duan, Z.'            1 ?                   
primary 'Wei, J.'             2 ?                   
primary 'Carr, S.B.'          3 0000-0002-1473-457X 
primary 'Ramirez, M.'         4 ?                   
primary 'Evans, R.M.'         5 ?                   
primary 'Ash, P.A.'           6 0000-0001-5264-464X 
primary 'Rodriguez-Macia, P.' 7 0000-0003-3513-0115 
primary 'Sachdeva, A.'        8 0000-0002-3704-5750 
primary 'Vincent, K.A.'       9 0000-0001-6444-9382 
# 
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 'Ferredoxin-1, chloroplastic' 11273.257 1   ? ? ? ? 
2 non-polymer nat 'FE2/S2 (INORGANIC) CLUSTER'  175.820   1   ? ? ? ? 
3 water       nat water                         18.015    151 ? ? ? ? 
# 
_entity_name_com.entity_id   1 
_entity_name_com.name        'Ferredoxin I,Fd I' 
# 
_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       
;GPLGSPEFAAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLDDDQIDEG
WVLTCAAYPVSDVTIETHKEEELTA
;
_entity_poly.pdbx_seq_one_letter_code_can   
;GPLGSPEFAAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLDDDQIDEG
WVLTCAAYPVSDVTIETHKEEELTA
;
_entity_poly.pdbx_strand_id                 AAA 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'FE2/S2 (INORGANIC) CLUSTER' FES 
3 water                        HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1   GLY n 
1 2   PRO n 
1 3   LEU n 
1 4   GLY n 
1 5   SER n 
1 6   PRO n 
1 7   GLU n 
1 8   PHE n 
1 9   ALA n 
1 10  ALA n 
1 11  TYR n 
1 12  LYS n 
1 13  VAL n 
1 14  THR n 
1 15  LEU n 
1 16  VAL n 
1 17  THR n 
1 18  PRO n 
1 19  THR n 
1 20  GLY n 
1 21  ASN n 
1 22  VAL n 
1 23  GLU n 
1 24  PHE n 
1 25  GLN n 
1 26  CYS n 
1 27  PRO n 
1 28  ASP n 
1 29  ASP n 
1 30  VAL n 
1 31  TYR n 
1 32  ILE n 
1 33  LEU n 
1 34  ASP n 
1 35  ALA n 
1 36  ALA n 
1 37  GLU n 
1 38  GLU n 
1 39  GLU n 
1 40  GLY n 
1 41  ILE n 
1 42  ASP n 
1 43  LEU n 
1 44  PRO n 
1 45  TYR n 
1 46  SER n 
1 47  CYS n 
1 48  ARG n 
1 49  ALA n 
1 50  GLY n 
1 51  SER n 
1 52  CYS n 
1 53  SER n 
1 54  SER n 
1 55  CYS n 
1 56  ALA n 
1 57  GLY n 
1 58  LYS n 
1 59  LEU n 
1 60  LYS n 
1 61  THR n 
1 62  GLY n 
1 63  SER n 
1 64  LEU n 
1 65  ASN n 
1 66  GLN n 
1 67  ASP n 
1 68  ASP n 
1 69  GLN n 
1 70  SER n 
1 71  PHE n 
1 72  LEU n 
1 73  ASP n 
1 74  ASP n 
1 75  ASP n 
1 76  GLN n 
1 77  ILE n 
1 78  ASP n 
1 79  GLU n 
1 80  GLY n 
1 81  TRP n 
1 82  VAL n 
1 83  LEU n 
1 84  THR n 
1 85  CYS n 
1 86  ALA n 
1 87  ALA n 
1 88  TYR n 
1 89  PRO n 
1 90  VAL n 
1 91  SER n 
1 92  ASP n 
1 93  VAL n 
1 94  THR n 
1 95  ILE n 
1 96  GLU n 
1 97  THR n 
1 98  HIS n 
1 99  LYS n 
1 100 GLU n 
1 101 GLU n 
1 102 GLU n 
1 103 LEU n 
1 104 THR n 
1 105 ALA 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                   105 
_entity_src_gen.gene_src_common_name               spinach 
_entity_src_gen.gene_src_genus                     ? 
_entity_src_gen.pdbx_gene_src_gene                 PETF 
_entity_src_gen.gene_src_species                   ? 
_entity_src_gen.gene_src_strain                    ? 
_entity_src_gen.gene_src_tissue                    ? 
_entity_src_gen.gene_src_tissue_fraction           ? 
_entity_src_gen.gene_src_details                   ? 
_entity_src_gen.pdbx_gene_src_fragment             ? 
_entity_src_gen.pdbx_gene_src_scientific_name      'Spinacia oleracea' 
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id     3562 
_entity_src_gen.pdbx_gene_src_variant              ? 
_entity_src_gen.pdbx_gene_src_cell_line            ? 
_entity_src_gen.pdbx_gene_src_atcc                 ? 
_entity_src_gen.pdbx_gene_src_organ                ? 
_entity_src_gen.pdbx_gene_src_organelle            ? 
_entity_src_gen.pdbx_gene_src_cell                 ? 
_entity_src_gen.pdbx_gene_src_cellular_location    ? 
_entity_src_gen.host_org_common_name               ? 
_entity_src_gen.pdbx_host_org_scientific_name      'Escherichia coli BL21(DE3)' 
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id     469008 
_entity_src_gen.host_org_genus                     ? 
_entity_src_gen.pdbx_host_org_gene                 ? 
_entity_src_gen.pdbx_host_org_organ                ? 
_entity_src_gen.host_org_species                   ? 
_entity_src_gen.pdbx_host_org_tissue               ? 
_entity_src_gen.pdbx_host_org_tissue_fraction      ? 
_entity_src_gen.pdbx_host_org_strain               ? 
_entity_src_gen.pdbx_host_org_variant              ? 
_entity_src_gen.pdbx_host_org_cell_line            ? 
_entity_src_gen.pdbx_host_org_atcc                 ? 
_entity_src_gen.pdbx_host_org_culture_collection   ? 
_entity_src_gen.pdbx_host_org_cell                 ? 
_entity_src_gen.pdbx_host_org_organelle            ? 
_entity_src_gen.pdbx_host_org_cellular_location    ? 
_entity_src_gen.pdbx_host_org_vector_type          ? 
_entity_src_gen.pdbx_host_org_vector               ? 
_entity_src_gen.host_org_details                   ? 
_entity_src_gen.expression_system_id               ? 
_entity_src_gen.plasmid_name                       ? 
_entity_src_gen.plasmid_details                    ? 
_entity_src_gen.pdbx_description                   ? 
# 
loop_
_chem_comp.id 
_chem_comp.type 
_chem_comp.mon_nstd_flag 
_chem_comp.name 
_chem_comp.pdbx_synonyms 
_chem_comp.formula 
_chem_comp.formula_weight 
ALA 'L-peptide linking' y ALANINE                      ? 'C3 H7 N O2'     89.093  
ARG 'L-peptide linking' y ARGININE                     ? 'C6 H15 N4 O2 1' 175.209 
ASN 'L-peptide linking' y ASPARAGINE                   ? 'C4 H8 N2 O3'    132.118 
ASP 'L-peptide linking' y 'ASPARTIC ACID'              ? 'C4 H7 N O4'     133.103 
CYS 'L-peptide linking' y CYSTEINE                     ? 'C3 H7 N O2 S'   121.158 
FES non-polymer         . 'FE2/S2 (INORGANIC) CLUSTER' ? 'Fe2 S2'         175.820 
GLN 'L-peptide linking' y GLUTAMINE                    ? 'C5 H10 N2 O3'   146.144 
GLU 'L-peptide linking' y 'GLUTAMIC ACID'              ? 'C5 H9 N O4'     147.129 
GLY 'peptide linking'   y GLYCINE                      ? 'C2 H5 N O2'     75.067  
HIS 'L-peptide linking' y HISTIDINE                    ? 'C6 H10 N3 O2 1' 156.162 
HOH non-polymer         . WATER                        ? 'H2 O'           18.015  
ILE 'L-peptide linking' y ISOLEUCINE                   ? 'C6 H13 N O2'    131.173 
LEU 'L-peptide linking' y LEUCINE                      ? 'C6 H13 N O2'    131.173 
LYS 'L-peptide linking' y LYSINE                       ? 'C6 H15 N2 O2 1' 147.195 
PHE 'L-peptide linking' y PHENYLALANINE                ? 'C9 H11 N O2'    165.189 
PRO 'L-peptide linking' y PROLINE                      ? 'C5 H9 N O2'     115.130 
SER 'L-peptide linking' y SERINE                       ? 'C3 H7 N O3'     105.093 
THR 'L-peptide linking' y THREONINE                    ? 'C4 H9 N O3'     119.119 
TRP 'L-peptide linking' y TRYPTOPHAN                   ? 'C11 H12 N2 O2'  204.225 
TYR 'L-peptide linking' y TYROSINE                     ? 'C9 H11 N O3'    181.189 
VAL 'L-peptide linking' y VALINE                       ? 'C5 H11 N O2'    117.146 
# 
loop_
_pdbx_poly_seq_scheme.asym_id 
_pdbx_poly_seq_scheme.entity_id 
_pdbx_poly_seq_scheme.seq_id 
_pdbx_poly_seq_scheme.mon_id 
_pdbx_poly_seq_scheme.ndb_seq_num 
_pdbx_poly_seq_scheme.pdb_seq_num 
_pdbx_poly_seq_scheme.auth_seq_num 
_pdbx_poly_seq_scheme.pdb_mon_id 
_pdbx_poly_seq_scheme.auth_mon_id 
_pdbx_poly_seq_scheme.pdb_strand_id 
_pdbx_poly_seq_scheme.pdb_ins_code 
_pdbx_poly_seq_scheme.hetero 
A 1 1   GLY 1   -7 ?  ?   ?   AAA . n 
A 1 2   PRO 2   -6 ?  ?   ?   AAA . n 
A 1 3   LEU 3   -5 ?  ?   ?   AAA . n 
A 1 4   GLY 4   -4 ?  ?   ?   AAA . n 
A 1 5   SER 5   -3 -3 SER SER AAA . n 
A 1 6   PRO 6   -2 -2 PRO PRO AAA . n 
A 1 7   GLU 7   -1 -1 GLU GLU AAA . n 
A 1 8   PHE 8   0  0  PHE PHE AAA . n 
A 1 9   ALA 9   1  1  ALA ALA AAA . n 
A 1 10  ALA 10  2  2  ALA ALA AAA . n 
A 1 11  TYR 11  3  3  TYR TYR AAA . n 
A 1 12  LYS 12  4  4  LYS LYS AAA . n 
A 1 13  VAL 13  5  5  VAL VAL AAA . n 
A 1 14  THR 14  6  6  THR THR AAA . n 
A 1 15  LEU 15  7  7  LEU LEU AAA . n 
A 1 16  VAL 16  8  8  VAL VAL AAA . n 
A 1 17  THR 17  9  9  THR THR AAA . n 
A 1 18  PRO 18  10 10 PRO PRO AAA . n 
A 1 19  THR 19  11 11 THR THR AAA . n 
A 1 20  GLY 20  12 12 GLY GLY AAA . n 
A 1 21  ASN 21  13 13 ASN ASN AAA . n 
A 1 22  VAL 22  14 14 VAL VAL AAA . n 
A 1 23  GLU 23  15 15 GLU GLU AAA . n 
A 1 24  PHE 24  16 16 PHE PHE AAA . n 
A 1 25  GLN 25  17 17 GLN GLN AAA . n 
A 1 26  CYS 26  18 18 CYS CYS AAA . n 
A 1 27  PRO 27  19 19 PRO PRO AAA . n 
A 1 28  ASP 28  20 20 ASP ASP AAA . n 
A 1 29  ASP 29  21 21 ASP ASP AAA . n 
A 1 30  VAL 30  22 22 VAL VAL AAA . n 
A 1 31  TYR 31  23 23 TYR TYR AAA . n 
A 1 32  ILE 32  24 24 ILE ILE AAA . n 
A 1 33  LEU 33  25 25 LEU LEU AAA . n 
A 1 34  ASP 34  26 26 ASP ASP AAA . n 
A 1 35  ALA 35  27 27 ALA ALA AAA . n 
A 1 36  ALA 36  28 28 ALA ALA AAA . n 
A 1 37  GLU 37  29 29 GLU GLU AAA . n 
A 1 38  GLU 38  30 30 GLU GLU AAA . n 
A 1 39  GLU 39  31 31 GLU GLU AAA . n 
A 1 40  GLY 40  32 32 GLY GLY AAA . n 
A 1 41  ILE 41  33 33 ILE ILE AAA . n 
A 1 42  ASP 42  34 34 ASP ASP AAA . n 
A 1 43  LEU 43  35 35 LEU LEU AAA . n 
A 1 44  PRO 44  36 36 PRO PRO AAA . n 
A 1 45  TYR 45  37 37 TYR TYR AAA . n 
A 1 46  SER 46  38 38 SER SER AAA . n 
A 1 47  CYS 47  39 39 CYS CYS AAA . n 
A 1 48  ARG 48  40 40 ARG ARG AAA . n 
A 1 49  ALA 49  41 41 ALA ALA AAA . n 
A 1 50  GLY 50  42 42 GLY GLY AAA . n 
A 1 51  SER 51  43 43 SER SER AAA . n 
A 1 52  CYS 52  44 44 CYS CYS AAA . n 
A 1 53  SER 53  45 45 SER SER AAA . n 
A 1 54  SER 54  46 46 SER SER AAA . n 
A 1 55  CYS 55  47 47 CYS CYS AAA . n 
A 1 56  ALA 56  48 48 ALA ALA AAA . n 
A 1 57  GLY 57  49 49 GLY GLY AAA . n 
A 1 58  LYS 58  50 50 LYS LYS AAA . n 
A 1 59  LEU 59  51 51 LEU LEU AAA . n 
A 1 60  LYS 60  52 52 LYS LYS AAA . n 
A 1 61  THR 61  53 53 THR THR AAA . n 
A 1 62  GLY 62  54 54 GLY GLY AAA . n 
A 1 63  SER 63  55 55 SER SER AAA . n 
A 1 64  LEU 64  56 56 LEU LEU AAA . n 
A 1 65  ASN 65  57 57 ASN ASN AAA . n 
A 1 66  GLN 66  58 58 GLN GLN AAA . n 
A 1 67  ASP 67  59 59 ASP ASP AAA . n 
A 1 68  ASP 68  60 60 ASP ASP AAA . n 
A 1 69  GLN 69  61 61 GLN GLN AAA . n 
A 1 70  SER 70  62 62 SER SER AAA . n 
A 1 71  PHE 71  63 63 PHE PHE AAA . n 
A 1 72  LEU 72  64 64 LEU LEU AAA . n 
A 1 73  ASP 73  65 65 ASP ASP AAA . n 
A 1 74  ASP 74  66 66 ASP ASP AAA . n 
A 1 75  ASP 75  67 67 ASP ASP AAA . n 
A 1 76  GLN 76  68 68 GLN GLN AAA . n 
A 1 77  ILE 77  69 69 ILE ILE AAA . n 
A 1 78  ASP 78  70 70 ASP ASP AAA . n 
A 1 79  GLU 79  71 71 GLU GLU AAA . n 
A 1 80  GLY 80  72 72 GLY GLY AAA . n 
A 1 81  TRP 81  73 73 TRP TRP AAA . n 
A 1 82  VAL 82  74 74 VAL VAL AAA . n 
A 1 83  LEU 83  75 75 LEU LEU AAA . n 
A 1 84  THR 84  76 76 THR THR AAA . n 
A 1 85  CYS 85  77 77 CYS CYS AAA . n 
A 1 86  ALA 86  78 78 ALA ALA AAA . n 
A 1 87  ALA 87  79 79 ALA ALA AAA . n 
A 1 88  TYR 88  80 80 TYR TYR AAA . n 
A 1 89  PRO 89  81 81 PRO PRO AAA . n 
A 1 90  VAL 90  82 82 VAL VAL AAA . n 
A 1 91  SER 91  83 83 SER SER AAA . n 
A 1 92  ASP 92  84 84 ASP ASP AAA . n 
A 1 93  VAL 93  85 85 VAL VAL AAA . n 
A 1 94  THR 94  86 86 THR THR AAA . n 
A 1 95  ILE 95  87 87 ILE ILE AAA . n 
A 1 96  GLU 96  88 88 GLU GLU AAA . n 
A 1 97  THR 97  89 89 THR THR AAA . n 
A 1 98  HIS 98  90 90 HIS HIS AAA . n 
A 1 99  LYS 99  91 91 LYS LYS AAA . n 
A 1 100 GLU 100 92 92 GLU GLU AAA . n 
A 1 101 GLU 101 93 93 GLU GLU AAA . n 
A 1 102 GLU 102 94 94 GLU GLU AAA . n 
A 1 103 LEU 103 95 95 LEU LEU AAA . n 
A 1 104 THR 104 96 ?  ?   ?   AAA . n 
A 1 105 ALA 105 97 ?  ?   ?   AAA . n 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
B 2 FES 1   101 1602 FES FES AAA . 
C 3 HOH 1   201 77   HOH HOH AAA . 
C 3 HOH 2   202 177  HOH HOH AAA . 
C 3 HOH 3   203 43   HOH HOH AAA . 
C 3 HOH 4   204 128  HOH HOH AAA . 
C 3 HOH 5   205 141  HOH HOH AAA . 
C 3 HOH 6   206 75   HOH HOH AAA . 
C 3 HOH 7   207 53   HOH HOH AAA . 
C 3 HOH 8   208 123  HOH HOH AAA . 
C 3 HOH 9   209 34   HOH HOH AAA . 
C 3 HOH 10  210 97   HOH HOH AAA . 
C 3 HOH 11  211 50   HOH HOH AAA . 
C 3 HOH 12  212 56   HOH HOH AAA . 
C 3 HOH 13  213 79   HOH HOH AAA . 
C 3 HOH 14  214 15   HOH HOH AAA . 
C 3 HOH 15  215 126  HOH HOH AAA . 
C 3 HOH 16  216 116  HOH HOH AAA . 
C 3 HOH 17  217 124  HOH HOH AAA . 
C 3 HOH 18  218 98   HOH HOH AAA . 
C 3 HOH 19  219 23   HOH HOH AAA . 
C 3 HOH 20  220 52   HOH HOH AAA . 
C 3 HOH 21  221 162  HOH HOH AAA . 
C 3 HOH 22  222 20   HOH HOH AAA . 
C 3 HOH 23  223 67   HOH HOH AAA . 
C 3 HOH 24  224 127  HOH HOH AAA . 
C 3 HOH 25  225 11   HOH HOH AAA . 
C 3 HOH 26  226 17   HOH HOH AAA . 
C 3 HOH 27  227 27   HOH HOH AAA . 
C 3 HOH 28  228 51   HOH HOH AAA . 
C 3 HOH 29  229 168  HOH HOH AAA . 
C 3 HOH 30  230 36   HOH HOH AAA . 
C 3 HOH 31  231 35   HOH HOH AAA . 
C 3 HOH 32  232 66   HOH HOH AAA . 
C 3 HOH 33  233 142  HOH HOH AAA . 
C 3 HOH 34  234 132  HOH HOH AAA . 
C 3 HOH 35  235 131  HOH HOH AAA . 
C 3 HOH 36  236 103  HOH HOH AAA . 
C 3 HOH 37  237 154  HOH HOH AAA . 
C 3 HOH 38  238 8    HOH HOH AAA . 
C 3 HOH 39  239 7    HOH HOH AAA . 
C 3 HOH 40  240 72   HOH HOH AAA . 
C 3 HOH 41  241 10   HOH HOH AAA . 
C 3 HOH 42  242 13   HOH HOH AAA . 
C 3 HOH 43  243 125  HOH HOH AAA . 
C 3 HOH 44  244 70   HOH HOH AAA . 
C 3 HOH 45  245 28   HOH HOH AAA . 
C 3 HOH 46  246 25   HOH HOH AAA . 
C 3 HOH 47  247 159  HOH HOH AAA . 
C 3 HOH 48  248 16   HOH HOH AAA . 
C 3 HOH 49  249 5    HOH HOH AAA . 
C 3 HOH 50  250 14   HOH HOH AAA . 
C 3 HOH 51  251 37   HOH HOH AAA . 
C 3 HOH 52  252 76   HOH HOH AAA . 
C 3 HOH 53  253 29   HOH HOH AAA . 
C 3 HOH 54  254 119  HOH HOH AAA . 
C 3 HOH 55  255 60   HOH HOH AAA . 
C 3 HOH 56  256 74   HOH HOH AAA . 
C 3 HOH 57  257 96   HOH HOH AAA . 
C 3 HOH 58  258 44   HOH HOH AAA . 
C 3 HOH 59  259 111  HOH HOH AAA . 
C 3 HOH 60  260 173  HOH HOH AAA . 
C 3 HOH 61  261 2    HOH HOH AAA . 
C 3 HOH 62  262 134  HOH HOH AAA . 
C 3 HOH 63  263 26   HOH HOH AAA . 
C 3 HOH 64  264 59   HOH HOH AAA . 
C 3 HOH 65  265 32   HOH HOH AAA . 
C 3 HOH 66  266 160  HOH HOH AAA . 
C 3 HOH 67  267 55   HOH HOH AAA . 
C 3 HOH 68  268 68   HOH HOH AAA . 
C 3 HOH 69  269 4    HOH HOH AAA . 
C 3 HOH 70  270 19   HOH HOH AAA . 
C 3 HOH 71  271 140  HOH HOH AAA . 
C 3 HOH 72  272 90   HOH HOH AAA . 
C 3 HOH 73  273 87   HOH HOH AAA . 
C 3 HOH 74  274 129  HOH HOH AAA . 
C 3 HOH 75  275 31   HOH HOH AAA . 
C 3 HOH 76  276 136  HOH HOH AAA . 
C 3 HOH 77  277 122  HOH HOH AAA . 
C 3 HOH 78  278 91   HOH HOH AAA . 
C 3 HOH 79  279 73   HOH HOH AAA . 
C 3 HOH 80  280 133  HOH HOH AAA . 
C 3 HOH 81  281 146  HOH HOH AAA . 
C 3 HOH 82  282 172  HOH HOH AAA . 
C 3 HOH 83  283 30   HOH HOH AAA . 
C 3 HOH 84  284 137  HOH HOH AAA . 
C 3 HOH 85  285 46   HOH HOH AAA . 
C 3 HOH 86  286 6    HOH HOH AAA . 
C 3 HOH 87  287 130  HOH HOH AAA . 
C 3 HOH 88  288 135  HOH HOH AAA . 
C 3 HOH 89  289 156  HOH HOH AAA . 
C 3 HOH 90  290 118  HOH HOH AAA . 
C 3 HOH 91  291 12   HOH HOH AAA . 
C 3 HOH 92  292 89   HOH HOH AAA . 
C 3 HOH 93  293 153  HOH HOH AAA . 
C 3 HOH 94  294 143  HOH HOH AAA . 
C 3 HOH 95  295 114  HOH HOH AAA . 
C 3 HOH 96  296 24   HOH HOH AAA . 
C 3 HOH 97  297 9    HOH HOH AAA . 
C 3 HOH 98  298 62   HOH HOH AAA . 
C 3 HOH 99  299 3    HOH HOH AAA . 
C 3 HOH 100 300 33   HOH HOH AAA . 
C 3 HOH 101 301 42   HOH HOH AAA . 
C 3 HOH 102 302 117  HOH HOH AAA . 
C 3 HOH 103 303 82   HOH HOH AAA . 
C 3 HOH 104 304 85   HOH HOH AAA . 
C 3 HOH 105 305 107  HOH HOH AAA . 
C 3 HOH 106 306 165  HOH HOH AAA . 
C 3 HOH 107 307 120  HOH HOH AAA . 
C 3 HOH 108 308 71   HOH HOH AAA . 
C 3 HOH 109 309 138  HOH HOH AAA . 
C 3 HOH 110 310 145  HOH HOH AAA . 
C 3 HOH 111 311 175  HOH HOH AAA . 
C 3 HOH 112 312 104  HOH HOH AAA . 
C 3 HOH 113 313 163  HOH HOH AAA . 
C 3 HOH 114 314 161  HOH HOH AAA . 
C 3 HOH 115 315 152  HOH HOH AAA . 
C 3 HOH 116 316 65   HOH HOH AAA . 
C 3 HOH 117 317 174  HOH HOH AAA . 
C 3 HOH 118 318 167  HOH HOH AAA . 
C 3 HOH 119 319 170  HOH HOH AAA . 
C 3 HOH 120 320 108  HOH HOH AAA . 
C 3 HOH 121 321 157  HOH HOH AAA . 
C 3 HOH 122 322 69   HOH HOH AAA . 
C 3 HOH 123 323 22   HOH HOH AAA . 
C 3 HOH 124 324 158  HOH HOH AAA . 
C 3 HOH 125 325 40   HOH HOH AAA . 
C 3 HOH 126 326 21   HOH HOH AAA . 
C 3 HOH 127 327 150  HOH HOH AAA . 
C 3 HOH 128 328 45   HOH HOH AAA . 
C 3 HOH 129 329 169  HOH HOH AAA . 
C 3 HOH 130 330 155  HOH HOH AAA . 
C 3 HOH 131 331 38   HOH HOH AAA . 
C 3 HOH 132 332 139  HOH HOH AAA . 
C 3 HOH 133 333 105  HOH HOH AAA . 
C 3 HOH 134 334 106  HOH HOH AAA . 
C 3 HOH 135 335 78   HOH HOH AAA . 
C 3 HOH 136 336 41   HOH HOH AAA . 
C 3 HOH 137 337 86   HOH HOH AAA . 
C 3 HOH 138 338 164  HOH HOH AAA . 
C 3 HOH 139 339 176  HOH HOH AAA . 
C 3 HOH 140 340 151  HOH HOH AAA . 
C 3 HOH 141 341 147  HOH HOH AAA . 
C 3 HOH 142 342 148  HOH HOH AAA . 
C 3 HOH 143 343 144  HOH HOH AAA . 
C 3 HOH 144 344 39   HOH HOH AAA . 
C 3 HOH 145 345 166  HOH HOH AAA . 
C 3 HOH 146 346 57   HOH HOH AAA . 
C 3 HOH 147 347 58   HOH HOH AAA . 
C 3 HOH 148 348 171  HOH HOH AAA . 
C 3 HOH 149 349 47   HOH HOH AAA . 
C 3 HOH 150 350 61   HOH HOH AAA . 
C 3 HOH 151 351 149  HOH HOH AAA . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? REFMAC  ? ? ? 5.8.0266 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? DIALS   ? ? ? .        2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? Aimless ? ? ? .        3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER  ? ? ? .        4 
# 
_cell.angle_alpha                  90.000 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.000 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.000 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9GYN 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     30.286 
_cell.length_a_esd                 ? 
_cell.length_b                     51.285 
_cell.length_b_esd                 ? 
_cell.length_c                     61.250 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        4 
_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                         9GYN 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                19 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P 21 21 21' 
_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                   9GYN 
_exptl.crystals_number            1 
_exptl.details                    ? 
_exptl.method                     'X-RAY DIFFRACTION' 
_exptl.method_details             ? 
# 
_exptl_crystal.colour                       ? 
_exptl_crystal.density_diffrn               ? 
_exptl_crystal.density_Matthews             2.17 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          43 
_exptl_crystal.description                  'Bright red, rhombahedra' 
_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' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              ? 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    
;100 mM Na, K phosphate,
2.6-3.6 M Ammonium phosphate
;
_exptl_crystal_grow.pdbx_pH_range   7-8 
_exptl_crystal_grow.temp            277 
# 
_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 X 16M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2020-08-07 
_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   0.62 
_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        0.62 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   I04 
_diffrn_source.pdbx_synchrotron_site       Diamond 
# 
_reflns.B_iso_Wilson_estimate                          ? 
_reflns.entry_id                                       9GYN 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.00 
_reflns.d_resolution_low                               39.3 
_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                                     52421 
_reflns.observed_criterion                             ? 
_reflns.observed_criterion_F_max                       ? 
_reflns.observed_criterion_F_min                       ? 
_reflns.observed_criterion_I_max                       ? 
_reflns.observed_criterion_I_min                       ? 
_reflns.observed_criterion_sigma_F                     ? 
_reflns.observed_criterion_sigma_I                     ? 
_reflns.percent_possible_obs                           100 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                24.4 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          15.7 
_reflns.pdbx_res_netI_over_av_sigmaI_2                 ? 
_reflns.pdbx_res_netI_over_sigmaI_2                    ? 
_reflns.pdbx_chi_squared                               ? 
_reflns.pdbx_scaling_rejects                           ? 
_reflns.pdbx_d_res_high_opt                            ? 
_reflns.pdbx_d_res_low_opt                             ? 
_reflns.pdbx_d_res_opt_method                          ? 
_reflns.phase_calculation_details                      ? 
_reflns.pdbx_Rrim_I_all                                ? 
_reflns.pdbx_Rpim_I_all                                0.017 
_reflns.pdbx_d_opt                                     ? 
_reflns.pdbx_number_measured_all                       ? 
_reflns.pdbx_diffrn_id                                 1 
_reflns.pdbx_ordinal                                   1 
_reflns.pdbx_CC_half                                   0.999 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.081 
_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                                    1.00 
_reflns_shell.d_res_low                                     1.03 
_reflns_shell.meanI_over_sigI_all                           ? 
_reflns_shell.meanI_over_sigI_obs                           1.1 
_reflns_shell.number_measured_all                           ? 
_reflns_shell.number_measured_obs                           ? 
_reflns_shell.number_possible                               ? 
_reflns_shell.number_unique_all                             ? 
_reflns_shell.number_unique_obs                             2565 
_reflns_shell.percent_possible_obs                          ? 
_reflns_shell.Rmerge_F_all                                  ? 
_reflns_shell.Rmerge_F_obs                                  ? 
_reflns_shell.meanI_over_sigI_gt                            ? 
_reflns_shell.meanI_over_uI_all                             ? 
_reflns_shell.meanI_over_uI_gt                              ? 
_reflns_shell.number_measured_gt                            ? 
_reflns_shell.number_unique_gt                              ? 
_reflns_shell.percent_possible_gt                           ? 
_reflns_shell.Rmerge_F_gt                                   ? 
_reflns_shell.Rmerge_I_gt                                   ? 
_reflns_shell.pdbx_redundancy                               15.4 
_reflns_shell.pdbx_chi_squared                              ? 
_reflns_shell.pdbx_netI_over_sigmaI_all                     ? 
_reflns_shell.pdbx_netI_over_sigmaI_obs                     ? 
_reflns_shell.pdbx_Rrim_I_all                               ? 
_reflns_shell.pdbx_Rpim_I_all                               0.66 
_reflns_shell.pdbx_rejects                                  ? 
_reflns_shell.pdbx_ordinal                                  1 
_reflns_shell.pdbx_diffrn_id                                1 
_reflns_shell.pdbx_CC_half                                  0.672 
_reflns_shell.pdbx_CC_star                                  ? 
_reflns_shell.pdbx_R_split                                  ? 
_reflns_shell.percent_possible_all                          100 
_reflns_shell.Rmerge_I_all                                  ? 
_reflns_shell.Rmerge_I_obs                                  2.5 
_reflns_shell.pdbx_Rsym_value                               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal             ? 
_reflns_shell.pdbx_percent_possible_spherical               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous   ? 
_reflns_shell.pdbx_percent_possible_spherical_anomalous     ? 
_reflns_shell.pdbx_redundancy_anomalous                     ? 
_reflns_shell.pdbx_CC_half_anomalous                        ? 
_reflns_shell.pdbx_absDiff_over_sigma_anomalous             ? 
_reflns_shell.pdbx_percent_possible_anomalous               ? 
# 
_refine.aniso_B[1][1]                            0.525 
_refine.aniso_B[1][2]                            0.000 
_refine.aniso_B[1][3]                            0.000 
_refine.aniso_B[2][2]                            0.066 
_refine.aniso_B[2][3]                            -0.000 
_refine.aniso_B[3][3]                            -0.591 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               16.569 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               0.979 
_refine.correlation_coeff_Fo_to_Fc_free          0.974 
_refine.details                                  'Hydrogens have been added in their riding positions' 
_refine.diff_density_max                         ? 
_refine.diff_density_max_esd                     ? 
_refine.diff_density_min                         ? 
_refine.diff_density_min_esd                     ? 
_refine.diff_density_rms                         ? 
_refine.diff_density_rms_esd                     ? 
_refine.entry_id                                 9GYN 
_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                            1.000 
_refine.ls_d_res_low                             39.321 
_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                     52301 
_refine.ls_number_reflns_R_free                  2565 
_refine.ls_number_reflns_R_work                  49736 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    99.903 
_refine.ls_percent_reflns_R_free                 4.904 
_refine.ls_R_factor_all                          0.142 
_refine.ls_R_factor_obs                          ? 
_refine.ls_R_factor_R_free                       0.1561 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1409 
_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                      0.152 
_refine.ls_wR_factor_R_work                      0.137 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    'MASK BULK SOLVENT' 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_R_complete                          ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          ? 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       ? 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       0.022 
_refine.pdbx_overall_ESU_R_Free                  0.022 
_refine.pdbx_solvent_vdw_probe_radii             1.200 
_refine.pdbx_solvent_ion_probe_radii             0.800 
_refine.pdbx_solvent_shrinkage_radii             0.800 
_refine.pdbx_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 ? 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.pdbx_diffrn_id                           1 
_refine.overall_SU_B                             ? 
_refine.overall_SU_ML                            ? 
_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                    0.9512 
_refine.pdbx_average_fsc_free                    0.9507 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       1.000 
_refine_hist.d_res_low                        39.321 
_refine_hist.number_atoms_solvent             151 
_refine_hist.number_atoms_total               908 
_refine_hist.number_reflns_all                ? 
_refine_hist.number_reflns_obs                ? 
_refine_hist.number_reflns_R_free             ? 
_refine_hist.number_reflns_R_work             ? 
_refine_hist.R_factor_all                     ? 
_refine_hist.R_factor_obs                     ? 
_refine_hist.R_factor_R_free                  ? 
_refine_hist.R_factor_R_work                  ? 
_refine_hist.pdbx_number_residues_total       ? 
_refine_hist.pdbx_B_iso_mean_ligand           ? 
_refine_hist.pdbx_B_iso_mean_solvent          ? 
_refine_hist.pdbx_number_atoms_protein        753 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         4 
_refine_hist.pdbx_number_atoms_lipid          ? 
_refine_hist.pdbx_number_atoms_carb           ? 
_refine_hist.pdbx_pseudo_atom_details         ? 
# 
loop_
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.criterion 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.number 
_refine_ls_restr.rejects 
_refine_ls_restr.type 
_refine_ls_restr.weight 
_refine_ls_restr.pdbx_restraint_function 
'X-RAY DIFFRACTION' ? 0.020  0.013  810  ? r_bond_refined_d               ? ? 
'X-RAY DIFFRACTION' ? 0.036  0.017  711  ? r_bond_other_d                 ? ? 
'X-RAY DIFFRACTION' ? 2.322  1.647  1114 ? r_angle_refined_deg            ? ? 
'X-RAY DIFFRACTION' ? 2.544  1.585  1672 ? r_angle_other_deg              ? ? 
'X-RAY DIFFRACTION' ? 7.025  5.000  112  ? r_dihedral_angle_1_deg         ? ? 
'X-RAY DIFFRACTION' ? 32.556 26.829 41   ? r_dihedral_angle_2_deg         ? ? 
'X-RAY DIFFRACTION' ? 13.165 15.000 131  ? r_dihedral_angle_3_deg         ? ? 
'X-RAY DIFFRACTION' ? 9.254  15.000 1    ? r_dihedral_angle_4_deg         ? ? 
'X-RAY DIFFRACTION' ? 0.141  0.200  111  ? r_chiral_restr                 ? ? 
'X-RAY DIFFRACTION' ? 0.013  0.020  949  ? r_gen_planes_refined           ? ? 
'X-RAY DIFFRACTION' ? 0.014  0.020  158  ? r_gen_planes_other             ? ? 
'X-RAY DIFFRACTION' ? 0.239  0.200  130  ? r_nbd_refined                  ? ? 
'X-RAY DIFFRACTION' ? 0.210  0.200  679  ? r_symmetry_nbd_other           ? ? 
'X-RAY DIFFRACTION' ? 0.178  0.200  400  ? r_nbtor_refined                ? ? 
'X-RAY DIFFRACTION' ? 0.081  0.200  396  ? r_symmetry_nbtor_other         ? ? 
'X-RAY DIFFRACTION' ? 0.177  0.200  82   ? r_xyhbond_nbd_refined          ? ? 
'X-RAY DIFFRACTION' ? 0.125  0.200  3    ? r_symmetry_nbd_refined         ? ? 
'X-RAY DIFFRACTION' ? 0.170  0.200  23   ? r_nbd_other                    ? ? 
'X-RAY DIFFRACTION' ? 0.338  0.200  15   ? r_symmetry_xyhbond_nbd_refined ? ? 
'X-RAY DIFFRACTION' ? 3.927  1.482  409  ? r_mcbond_it                    ? ? 
'X-RAY DIFFRACTION' ? 3.963  1.475  408  ? r_mcbond_other                 ? ? 
'X-RAY DIFFRACTION' ? 4.908  2.207  513  ? r_mcangle_it                   ? ? 
'X-RAY DIFFRACTION' ? 4.911  2.220  514  ? r_mcangle_other                ? ? 
'X-RAY DIFFRACTION' ? 4.163  1.789  401  ? r_scbond_it                    ? ? 
'X-RAY DIFFRACTION' ? 4.192  1.798  398  ? r_scbond_other                 ? ? 
'X-RAY DIFFRACTION' ? 4.937  2.583  592  ? r_scangle_it                   ? ? 
'X-RAY DIFFRACTION' ? 4.941  2.588  591  ? r_scangle_other                ? ? 
'X-RAY DIFFRACTION' ? 5.148  19.060 901  ? r_lrange_it                    ? ? 
'X-RAY DIFFRACTION' ? 5.140  18.292 870  ? r_lrange_other                 ? ? 
'X-RAY DIFFRACTION' ? 15.885 3.000  1521 ? r_rigid_bond_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' 1.000 1.026  3827 . 181 3643 99.9216  . 0.278 . . 0.276 . . . . . 0.264 . 20 . 0.812 0.810 0.304 
'X-RAY DIFFRACTION' 1.026 1.054  3713 . 183 3529 99.9731  . 0.222 . . 0.222 . . . . . 0.203 . 20 . 0.885 0.894 0.211 
'X-RAY DIFFRACTION' 1.054 1.085  3619 . 166 3450 99.9171  . 0.191 . . 0.190 . . . . . 0.167 . 20 . 0.924 0.927 0.195 
'X-RAY DIFFRACTION' 1.085 1.118  3532 . 181 3344 99.8018  . 0.169 . . 0.168 . . . . . 0.145 . 20 . 0.931 0.945 0.183 
'X-RAY DIFFRACTION' 1.118 1.155  3402 . 171 3225 99.8236  . 0.149 . . 0.148 . . . . . 0.127 . 20 . 0.961 0.954 0.164 
'X-RAY DIFFRACTION' 1.155 1.195  3296 . 160 3132 99.8786  . 0.132 . . 0.131 . . . . . 0.113 . 20 . 0.972 0.968 0.149 
'X-RAY DIFFRACTION' 1.195 1.240  3209 . 146 3057 99.8130  . 0.126 . . 0.126 . . . . . 0.111 . 20 . 0.971 0.971 0.135 
'X-RAY DIFFRACTION' 1.240 1.291  3060 . 165 2887 99.7386  . 0.121 . . 0.120 . . . . . 0.105 . 20 . 0.975 0.971 0.148 
'X-RAY DIFFRACTION' 1.291 1.348  2950 . 151 2795 99.8644  . 0.116 . . 0.114 . . . . . 0.101 . 20 . 0.979 0.972 0.147 
'X-RAY DIFFRACTION' 1.348 1.414  2848 . 138 2707 99.8947  . 0.109 . . 0.107 . . . . . 0.097 . 20 . 0.981 0.979 0.133 
'X-RAY DIFFRACTION' 1.414 1.490  2710 . 125 2581 99.8524  . 0.105 . . 0.104 . . . . . 0.096 . 20 . 0.985 0.977 0.134 
'X-RAY DIFFRACTION' 1.490 1.580  2551 . 132 2418 99.9608  . 0.094 . . 0.093 . . . . . 0.088 . 20 . 0.988 0.982 0.125 
'X-RAY DIFFRACTION' 1.580 1.689  2424 . 129 2295 100.0000 . 0.104 . . 0.103 . . . . . 0.099 . 20 . 0.984 0.981 0.124 
'X-RAY DIFFRACTION' 1.689 1.824  2246 . 105 2140 99.9555  . 0.109 . . 0.108 . . . . . 0.107 . 20 . 0.982 0.981 0.129 
'X-RAY DIFFRACTION' 1.824 1.998  2098 . 103 1995 100.0000 . 0.118 . . 0.118 . . . . . 0.121 . 20 . 0.981 0.980 0.124 
'X-RAY DIFFRACTION' 1.998 2.233  1895 . 80  1815 100.0000 . 0.126 . . 0.127 . . . . . 0.134 . 20 . 0.981 0.984 0.118 
'X-RAY DIFFRACTION' 2.233 2.577  1696 . 89  1607 100.0000 . 0.141 . . 0.141 . . . . . 0.153 . 20 . 0.974 0.972 0.152 
'X-RAY DIFFRACTION' 2.577 3.153  1442 . 66  1376 100.0000 . 0.164 . . 0.163 . . . . . 0.183 . 20 . 0.966 0.954 0.193 
'X-RAY DIFFRACTION' 3.153 4.445  1143 . 60  1083 100.0000 . 0.159 . . 0.158 . . . . . 0.185 . 20 . 0.972 0.963 0.182 
'X-RAY DIFFRACTION' 4.445 39.321 690  . 34  656  100.0000 . 0.200 . . 0.201 . . . . . 0.235 . 20 . 0.961 0.967 0.189 
# 
_struct.entry_id                     9GYN 
_struct.title                        'Ferredoxin Wild-type - Reduced state' 
_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        9GYN 
_struct_keywords.text            'Metalloprotein Iron-sulfur cluster Electron transfer, OXIDOREDUCTASE' 
_struct_keywords.pdbx_keywords   OXIDOREDUCTASE 
# 
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 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    UNP 
_struct_ref.db_code                    FER1_SPIOL 
_struct_ref.pdbx_db_accession          P00221 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   
;AAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLDDDQIDEGWVLTCAAY
PVSDVTIETHKEEELTA
;
_struct_ref.pdbx_align_begin           51 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              9GYN 
_struct_ref_seq.pdbx_strand_id                AAA 
_struct_ref_seq.seq_align_beg                 9 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 105 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             P00221 
_struct_ref_seq.db_align_beg                  51 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  147 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       1 
_struct_ref_seq.pdbx_auth_seq_align_end       97 
# 
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 9GYN GLY AAA 1 ? UNP P00221 ? ? 'expression tag' -7 1 
1 9GYN PRO AAA 2 ? UNP P00221 ? ? 'expression tag' -6 2 
1 9GYN LEU AAA 3 ? UNP P00221 ? ? 'expression tag' -5 3 
1 9GYN GLY AAA 4 ? UNP P00221 ? ? 'expression tag' -4 4 
1 9GYN SER AAA 5 ? UNP P00221 ? ? 'expression tag' -3 5 
1 9GYN PRO AAA 6 ? UNP P00221 ? ? 'expression tag' -2 6 
1 9GYN GLU AAA 7 ? UNP P00221 ? ? 'expression tag' -1 7 
1 9GYN PHE AAA 8 ? UNP P00221 ? ? 'expression tag' 0  8 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
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)' 240  ? 
1 MORE         -16  ? 
1 'SSA (A^2)'  5460 ? 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C 
# 
_pdbx_struct_assembly_auth_evidence.id                     1 
_pdbx_struct_assembly_auth_evidence.assembly_id            1 
_pdbx_struct_assembly_auth_evidence.experimental_support   'gel filtration' 
_pdbx_struct_assembly_auth_evidence.details                ? 
# 
_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 TYR A 31 ? GLU A 39  ? TYR AAA 23 GLU AAA 31 1 ? 9 
HELX_P HELX_P2 AA2 ASP A 73 ? GLU A 79  ? ASP AAA 65 GLU AAA 71 1 ? 7 
HELX_P HELX_P3 AA3 CYS A 85 ? ALA A 87  ? CYS AAA 77 ALA AAA 79 5 ? 3 
HELX_P HELX_P4 AA4 LYS A 99 ? LEU A 103 ? LYS AAA 91 LEU AAA 95 5 ? 5 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
_struct_conn.pdbx_role 
metalc1 metalc ? ? A CYS 47 SG ? ? ? 1_555 B FES . FE1 ? ? AAA CYS 39 AAA FES 101 1_555 ? ? ? ? ? ? ? 2.307 ? ? 
metalc2 metalc ? ? A CYS 52 SG ? ? ? 1_555 B FES . FE1 ? ? AAA CYS 44 AAA FES 101 1_555 ? ? ? ? ? ? ? 2.280 ? ? 
metalc3 metalc ? ? A CYS 55 SG ? ? ? 1_555 B FES . FE2 ? ? AAA CYS 47 AAA FES 101 1_555 ? ? ? ? ? ? ? 2.289 ? ? 
metalc4 metalc ? ? A CYS 85 SG ? ? ? 1_555 B FES . FE2 ? ? AAA CYS 77 AAA FES 101 1_555 ? ? ? ? ? ? ? 2.289 ? ? 
# 
_struct_conn_type.id          metalc 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
loop_
_pdbx_struct_conn_angle.id 
_pdbx_struct_conn_angle.ptnr1_label_atom_id 
_pdbx_struct_conn_angle.ptnr1_label_alt_id 
_pdbx_struct_conn_angle.ptnr1_label_asym_id 
_pdbx_struct_conn_angle.ptnr1_label_comp_id 
_pdbx_struct_conn_angle.ptnr1_label_seq_id 
_pdbx_struct_conn_angle.ptnr1_auth_atom_id 
_pdbx_struct_conn_angle.ptnr1_auth_asym_id 
_pdbx_struct_conn_angle.ptnr1_auth_comp_id 
_pdbx_struct_conn_angle.ptnr1_auth_seq_id 
_pdbx_struct_conn_angle.ptnr1_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr1_symmetry 
_pdbx_struct_conn_angle.ptnr2_label_atom_id 
_pdbx_struct_conn_angle.ptnr2_label_alt_id 
_pdbx_struct_conn_angle.ptnr2_label_asym_id 
_pdbx_struct_conn_angle.ptnr2_label_comp_id 
_pdbx_struct_conn_angle.ptnr2_label_seq_id 
_pdbx_struct_conn_angle.ptnr2_auth_atom_id 
_pdbx_struct_conn_angle.ptnr2_auth_asym_id 
_pdbx_struct_conn_angle.ptnr2_auth_comp_id 
_pdbx_struct_conn_angle.ptnr2_auth_seq_id 
_pdbx_struct_conn_angle.ptnr2_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr2_symmetry 
_pdbx_struct_conn_angle.ptnr3_label_atom_id 
_pdbx_struct_conn_angle.ptnr3_label_alt_id 
_pdbx_struct_conn_angle.ptnr3_label_asym_id 
_pdbx_struct_conn_angle.ptnr3_label_comp_id 
_pdbx_struct_conn_angle.ptnr3_label_seq_id 
_pdbx_struct_conn_angle.ptnr3_auth_atom_id 
_pdbx_struct_conn_angle.ptnr3_auth_asym_id 
_pdbx_struct_conn_angle.ptnr3_auth_comp_id 
_pdbx_struct_conn_angle.ptnr3_auth_seq_id 
_pdbx_struct_conn_angle.ptnr3_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr3_symmetry 
_pdbx_struct_conn_angle.value 
_pdbx_struct_conn_angle.value_esd 
1  SG ? A CYS 47 ? AAA CYS 39  ? 1_555 FE1 ? B FES . ? AAA FES 101 ? 1_555 S1 ? B FES .  ? AAA FES 101 ? 1_555 119.9 ? 
2  SG ? A CYS 47 ? AAA CYS 39  ? 1_555 FE1 ? B FES . ? AAA FES 101 ? 1_555 S2 ? B FES .  ? AAA FES 101 ? 1_555 100.9 ? 
3  S1 ? B FES .  ? AAA FES 101 ? 1_555 FE1 ? B FES . ? AAA FES 101 ? 1_555 S2 ? B FES .  ? AAA FES 101 ? 1_555 102.5 ? 
4  SG ? A CYS 47 ? AAA CYS 39  ? 1_555 FE1 ? B FES . ? AAA FES 101 ? 1_555 SG ? A CYS 52 ? AAA CYS 44  ? 1_555 104.0 ? 
5  S1 ? B FES .  ? AAA FES 101 ? 1_555 FE1 ? B FES . ? AAA FES 101 ? 1_555 SG ? A CYS 52 ? AAA CYS 44  ? 1_555 109.0 ? 
6  S2 ? B FES .  ? AAA FES 101 ? 1_555 FE1 ? B FES . ? AAA FES 101 ? 1_555 SG ? A CYS 52 ? AAA CYS 44  ? 1_555 121.4 ? 
7  SG ? A CYS 55 ? AAA CYS 47  ? 1_555 FE2 ? B FES . ? AAA FES 101 ? 1_555 S1 ? B FES .  ? AAA FES 101 ? 1_555 112.2 ? 
8  SG ? A CYS 55 ? AAA CYS 47  ? 1_555 FE2 ? B FES . ? AAA FES 101 ? 1_555 S2 ? B FES .  ? AAA FES 101 ? 1_555 111.5 ? 
9  S1 ? B FES .  ? AAA FES 101 ? 1_555 FE2 ? B FES . ? AAA FES 101 ? 1_555 S2 ? B FES .  ? AAA FES 101 ? 1_555 104.7 ? 
10 SG ? A CYS 55 ? AAA CYS 47  ? 1_555 FE2 ? B FES . ? AAA FES 101 ? 1_555 SG ? A CYS 85 ? AAA CYS 77  ? 1_555 108.2 ? 
11 S1 ? B FES .  ? AAA FES 101 ? 1_555 FE2 ? B FES . ? AAA FES 101 ? 1_555 SG ? A CYS 85 ? AAA CYS 77  ? 1_555 116.8 ? 
12 S2 ? B FES .  ? AAA FES 101 ? 1_555 FE2 ? B FES . ? AAA FES 101 ? 1_555 SG ? A CYS 85 ? AAA CYS 77  ? 1_555 102.9 ? 
# 
loop_
_struct_sheet.id 
_struct_sheet.type 
_struct_sheet.number_strands 
_struct_sheet.details 
AA1 ? 5 ? 
AA2 ? 2 ? 
# 
loop_
_struct_sheet_order.sheet_id 
_struct_sheet_order.range_id_1 
_struct_sheet_order.range_id_2 
_struct_sheet_order.offset 
_struct_sheet_order.sense 
AA1 1 2 ? anti-parallel 
AA1 2 3 ? parallel      
AA1 3 4 ? anti-parallel 
AA1 4 5 ? anti-parallel 
AA2 1 2 ? anti-parallel 
# 
loop_
_struct_sheet_range.sheet_id 
_struct_sheet_range.id 
_struct_sheet_range.beg_label_comp_id 
_struct_sheet_range.beg_label_asym_id 
_struct_sheet_range.beg_label_seq_id 
_struct_sheet_range.pdbx_beg_PDB_ins_code 
_struct_sheet_range.end_label_comp_id 
_struct_sheet_range.end_label_asym_id 
_struct_sheet_range.end_label_seq_id 
_struct_sheet_range.pdbx_end_PDB_ins_code 
_struct_sheet_range.beg_auth_comp_id 
_struct_sheet_range.beg_auth_asym_id 
_struct_sheet_range.beg_auth_seq_id 
_struct_sheet_range.end_auth_comp_id 
_struct_sheet_range.end_auth_asym_id 
_struct_sheet_range.end_auth_seq_id 
AA1 1 GLY A 20 ? PRO A 27 ? GLY AAA 12 PRO AAA 19 
AA1 2 ALA A 10 ? THR A 17 ? ALA AAA 2  THR AAA 9  
AA1 3 VAL A 93 ? GLU A 96 ? VAL AAA 85 GLU AAA 88 
AA1 4 ALA A 56 ? THR A 61 ? ALA AAA 48 THR AAA 53 
AA1 5 TRP A 81 ? LEU A 83 ? TRP AAA 73 LEU AAA 75 
AA2 1 LEU A 64 ? ASN A 65 ? LEU AAA 56 ASN AAA 57 
AA2 2 TYR A 88 ? PRO A 89 ? TYR AAA 80 PRO AAA 81 
# 
loop_
_pdbx_struct_sheet_hbond.sheet_id 
_pdbx_struct_sheet_hbond.range_id_1 
_pdbx_struct_sheet_hbond.range_id_2 
_pdbx_struct_sheet_hbond.range_1_label_atom_id 
_pdbx_struct_sheet_hbond.range_1_label_comp_id 
_pdbx_struct_sheet_hbond.range_1_label_asym_id 
_pdbx_struct_sheet_hbond.range_1_label_seq_id 
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code 
_pdbx_struct_sheet_hbond.range_1_auth_atom_id 
_pdbx_struct_sheet_hbond.range_1_auth_comp_id 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id 
_pdbx_struct_sheet_hbond.range_2_label_atom_id 
_pdbx_struct_sheet_hbond.range_2_label_comp_id 
_pdbx_struct_sheet_hbond.range_2_label_asym_id 
_pdbx_struct_sheet_hbond.range_2_label_seq_id 
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code 
_pdbx_struct_sheet_hbond.range_2_auth_atom_id 
_pdbx_struct_sheet_hbond.range_2_auth_comp_id 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id 
AA1 1 2 O PHE A 24 ? O PHE AAA 16 N VAL A 13 ? N VAL AAA 5  
AA1 2 3 N THR A 14 ? N THR AAA 6  O VAL A 93 ? O VAL AAA 85 
AA1 3 4 O THR A 94 ? O THR AAA 86 N LYS A 60 ? N LYS AAA 52 
AA1 4 5 N GLY A 57 ? N GLY AAA 49 O VAL A 82 ? O VAL AAA 74 
AA2 1 2 N ASN A 65 ? N ASN AAA 57 O TYR A 88 ? O TYR AAA 80 
# 
_pdbx_entry_details.entry_id                   9GYN 
_pdbx_entry_details.nonpolymer_details         ? 
_pdbx_entry_details.sequence_details           ? 
_pdbx_entry_details.compound_details           ? 
_pdbx_entry_details.source_details             ? 
_pdbx_entry_details.has_ligand_of_interest     N 
_pdbx_entry_details.has_protein_modification   N 
# 
_pdbx_validate_close_contact.id               1 
_pdbx_validate_close_contact.PDB_model_num    1 
_pdbx_validate_close_contact.auth_atom_id_1   O 
_pdbx_validate_close_contact.auth_asym_id_1   AAA 
_pdbx_validate_close_contact.auth_comp_id_1   HOH 
_pdbx_validate_close_contact.auth_seq_id_1    269 
_pdbx_validate_close_contact.PDB_ins_code_1   ? 
_pdbx_validate_close_contact.label_alt_id_1   ? 
_pdbx_validate_close_contact.auth_atom_id_2   O 
_pdbx_validate_close_contact.auth_asym_id_2   AAA 
_pdbx_validate_close_contact.auth_comp_id_2   HOH 
_pdbx_validate_close_contact.auth_seq_id_2    281 
_pdbx_validate_close_contact.PDB_ins_code_2   ? 
_pdbx_validate_close_contact.label_alt_id_2   ? 
_pdbx_validate_close_contact.dist             1.79 
# 
loop_
_pdbx_validate_symm_contact.id 
_pdbx_validate_symm_contact.PDB_model_num 
_pdbx_validate_symm_contact.auth_atom_id_1 
_pdbx_validate_symm_contact.auth_asym_id_1 
_pdbx_validate_symm_contact.auth_comp_id_1 
_pdbx_validate_symm_contact.auth_seq_id_1 
_pdbx_validate_symm_contact.PDB_ins_code_1 
_pdbx_validate_symm_contact.label_alt_id_1 
_pdbx_validate_symm_contact.site_symmetry_1 
_pdbx_validate_symm_contact.auth_atom_id_2 
_pdbx_validate_symm_contact.auth_asym_id_2 
_pdbx_validate_symm_contact.auth_comp_id_2 
_pdbx_validate_symm_contact.auth_seq_id_2 
_pdbx_validate_symm_contact.PDB_ins_code_2 
_pdbx_validate_symm_contact.label_alt_id_2 
_pdbx_validate_symm_contact.site_symmetry_2 
_pdbx_validate_symm_contact.dist 
1 1 O AAA HOH 219 ? ? 1_555 O AAA HOH 260 ? ? 4_555 1.75 
2 1 O AAA HOH 260 ? ? 1_555 O AAA HOH 349 ? ? 4_455 2.14 
# 
_pdbx_validate_rmsd_bond.id                        1 
_pdbx_validate_rmsd_bond.PDB_model_num             1 
_pdbx_validate_rmsd_bond.auth_atom_id_1            CD 
_pdbx_validate_rmsd_bond.auth_asym_id_1            AAA 
_pdbx_validate_rmsd_bond.auth_comp_id_1            GLU 
_pdbx_validate_rmsd_bond.auth_seq_id_1             88 
_pdbx_validate_rmsd_bond.PDB_ins_code_1            ? 
_pdbx_validate_rmsd_bond.label_alt_id_1            ? 
_pdbx_validate_rmsd_bond.auth_atom_id_2            OE1 
_pdbx_validate_rmsd_bond.auth_asym_id_2            AAA 
_pdbx_validate_rmsd_bond.auth_comp_id_2            GLU 
_pdbx_validate_rmsd_bond.auth_seq_id_2             88 
_pdbx_validate_rmsd_bond.PDB_ins_code_2            ? 
_pdbx_validate_rmsd_bond.label_alt_id_2            ? 
_pdbx_validate_rmsd_bond.bond_value                1.340 
_pdbx_validate_rmsd_bond.bond_target_value         1.252 
_pdbx_validate_rmsd_bond.bond_deviation            0.088 
_pdbx_validate_rmsd_bond.bond_standard_deviation   0.011 
_pdbx_validate_rmsd_bond.linker_flag               N 
# 
loop_
_pdbx_validate_torsion.id 
_pdbx_validate_torsion.PDB_model_num 
_pdbx_validate_torsion.auth_comp_id 
_pdbx_validate_torsion.auth_asym_id 
_pdbx_validate_torsion.auth_seq_id 
_pdbx_validate_torsion.PDB_ins_code 
_pdbx_validate_torsion.label_alt_id 
_pdbx_validate_torsion.phi 
_pdbx_validate_torsion.psi 
1 1 SER AAA 38 ? ? -151.13 -70.46 
2 1 SER AAA 38 ? ? -145.83 -80.84 
# 
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 AAA GLY -7 ? A GLY 1   
2 1 Y 1 AAA PRO -6 ? A PRO 2   
3 1 Y 1 AAA LEU -5 ? A LEU 3   
4 1 Y 1 AAA GLY -4 ? A GLY 4   
5 1 Y 1 AAA THR 96 ? A THR 104 
6 1 Y 1 AAA ALA 97 ? A ALA 105 
# 
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  
FES FE1  FE N N 88  
FES FE2  FE N N 89  
FES S1   S  N N 90  
FES S2   S  N N 91  
GLN N    N  N N 92  
GLN CA   C  N S 93  
GLN C    C  N N 94  
GLN O    O  N N 95  
GLN CB   C  N N 96  
GLN CG   C  N N 97  
GLN CD   C  N N 98  
GLN OE1  O  N N 99  
GLN NE2  N  N N 100 
GLN OXT  O  N N 101 
GLN H    H  N N 102 
GLN H2   H  N N 103 
GLN HA   H  N N 104 
GLN HB2  H  N N 105 
GLN HB3  H  N N 106 
GLN HG2  H  N N 107 
GLN HG3  H  N N 108 
GLN HE21 H  N N 109 
GLN HE22 H  N N 110 
GLN HXT  H  N N 111 
GLU N    N  N N 112 
GLU CA   C  N S 113 
GLU C    C  N N 114 
GLU O    O  N N 115 
GLU CB   C  N N 116 
GLU CG   C  N N 117 
GLU CD   C  N N 118 
GLU OE1  O  N N 119 
GLU OE2  O  N N 120 
GLU OXT  O  N N 121 
GLU H    H  N N 122 
GLU H2   H  N N 123 
GLU HA   H  N N 124 
GLU HB2  H  N N 125 
GLU HB3  H  N N 126 
GLU HG2  H  N N 127 
GLU HG3  H  N N 128 
GLU HE2  H  N N 129 
GLU HXT  H  N N 130 
GLY N    N  N N 131 
GLY CA   C  N N 132 
GLY C    C  N N 133 
GLY O    O  N N 134 
GLY OXT  O  N N 135 
GLY H    H  N N 136 
GLY H2   H  N N 137 
GLY HA2  H  N N 138 
GLY HA3  H  N N 139 
GLY HXT  H  N N 140 
HIS N    N  N N 141 
HIS CA   C  N S 142 
HIS C    C  N N 143 
HIS O    O  N N 144 
HIS CB   C  N N 145 
HIS CG   C  Y N 146 
HIS ND1  N  Y N 147 
HIS CD2  C  Y N 148 
HIS CE1  C  Y N 149 
HIS NE2  N  Y N 150 
HIS OXT  O  N N 151 
HIS H    H  N N 152 
HIS H2   H  N N 153 
HIS HA   H  N N 154 
HIS HB2  H  N N 155 
HIS HB3  H  N N 156 
HIS HD1  H  N N 157 
HIS HD2  H  N N 158 
HIS HE1  H  N N 159 
HIS HE2  H  N N 160 
HIS HXT  H  N N 161 
HOH O    O  N N 162 
HOH H1   H  N N 163 
HOH H2   H  N N 164 
ILE N    N  N N 165 
ILE CA   C  N S 166 
ILE C    C  N N 167 
ILE O    O  N N 168 
ILE CB   C  N S 169 
ILE CG1  C  N N 170 
ILE CG2  C  N N 171 
ILE CD1  C  N N 172 
ILE OXT  O  N N 173 
ILE H    H  N N 174 
ILE H2   H  N N 175 
ILE HA   H  N N 176 
ILE HB   H  N N 177 
ILE HG12 H  N N 178 
ILE HG13 H  N N 179 
ILE HG21 H  N N 180 
ILE HG22 H  N N 181 
ILE HG23 H  N N 182 
ILE HD11 H  N N 183 
ILE HD12 H  N N 184 
ILE HD13 H  N N 185 
ILE HXT  H  N N 186 
LEU N    N  N N 187 
LEU CA   C  N S 188 
LEU C    C  N N 189 
LEU O    O  N N 190 
LEU CB   C  N N 191 
LEU CG   C  N N 192 
LEU CD1  C  N N 193 
LEU CD2  C  N N 194 
LEU OXT  O  N N 195 
LEU H    H  N N 196 
LEU H2   H  N N 197 
LEU HA   H  N N 198 
LEU HB2  H  N N 199 
LEU HB3  H  N N 200 
LEU HG   H  N N 201 
LEU HD11 H  N N 202 
LEU HD12 H  N N 203 
LEU HD13 H  N N 204 
LEU HD21 H  N N 205 
LEU HD22 H  N N 206 
LEU HD23 H  N N 207 
LEU HXT  H  N N 208 
LYS N    N  N N 209 
LYS CA   C  N S 210 
LYS C    C  N N 211 
LYS O    O  N N 212 
LYS CB   C  N N 213 
LYS CG   C  N N 214 
LYS CD   C  N N 215 
LYS CE   C  N N 216 
LYS NZ   N  N N 217 
LYS OXT  O  N N 218 
LYS H    H  N N 219 
LYS H2   H  N N 220 
LYS HA   H  N N 221 
LYS HB2  H  N N 222 
LYS HB3  H  N N 223 
LYS HG2  H  N N 224 
LYS HG3  H  N N 225 
LYS HD2  H  N N 226 
LYS HD3  H  N N 227 
LYS HE2  H  N N 228 
LYS HE3  H  N N 229 
LYS HZ1  H  N N 230 
LYS HZ2  H  N N 231 
LYS HZ3  H  N N 232 
LYS HXT  H  N N 233 
PHE N    N  N N 234 
PHE CA   C  N S 235 
PHE C    C  N N 236 
PHE O    O  N N 237 
PHE CB   C  N N 238 
PHE CG   C  Y N 239 
PHE CD1  C  Y N 240 
PHE CD2  C  Y N 241 
PHE CE1  C  Y N 242 
PHE CE2  C  Y N 243 
PHE CZ   C  Y N 244 
PHE OXT  O  N N 245 
PHE H    H  N N 246 
PHE H2   H  N N 247 
PHE HA   H  N N 248 
PHE HB2  H  N N 249 
PHE HB3  H  N N 250 
PHE HD1  H  N N 251 
PHE HD2  H  N N 252 
PHE HE1  H  N N 253 
PHE HE2  H  N N 254 
PHE HZ   H  N N 255 
PHE HXT  H  N N 256 
PRO N    N  N N 257 
PRO CA   C  N S 258 
PRO C    C  N N 259 
PRO O    O  N N 260 
PRO CB   C  N N 261 
PRO CG   C  N N 262 
PRO CD   C  N N 263 
PRO OXT  O  N N 264 
PRO H    H  N N 265 
PRO HA   H  N N 266 
PRO HB2  H  N N 267 
PRO HB3  H  N N 268 
PRO HG2  H  N N 269 
PRO HG3  H  N N 270 
PRO HD2  H  N N 271 
PRO HD3  H  N N 272 
PRO HXT  H  N N 273 
SER N    N  N N 274 
SER CA   C  N S 275 
SER C    C  N N 276 
SER O    O  N N 277 
SER CB   C  N N 278 
SER OG   O  N N 279 
SER OXT  O  N N 280 
SER H    H  N N 281 
SER H2   H  N N 282 
SER HA   H  N N 283 
SER HB2  H  N N 284 
SER HB3  H  N N 285 
SER HG   H  N N 286 
SER HXT  H  N N 287 
THR N    N  N N 288 
THR CA   C  N S 289 
THR C    C  N N 290 
THR O    O  N N 291 
THR CB   C  N R 292 
THR OG1  O  N N 293 
THR CG2  C  N N 294 
THR OXT  O  N N 295 
THR H    H  N N 296 
THR H2   H  N N 297 
THR HA   H  N N 298 
THR HB   H  N N 299 
THR HG1  H  N N 300 
THR HG21 H  N N 301 
THR HG22 H  N N 302 
THR HG23 H  N N 303 
THR HXT  H  N N 304 
TRP N    N  N N 305 
TRP CA   C  N S 306 
TRP C    C  N N 307 
TRP O    O  N N 308 
TRP CB   C  N N 309 
TRP CG   C  Y N 310 
TRP CD1  C  Y N 311 
TRP CD2  C  Y N 312 
TRP NE1  N  Y N 313 
TRP CE2  C  Y N 314 
TRP CE3  C  Y N 315 
TRP CZ2  C  Y N 316 
TRP CZ3  C  Y N 317 
TRP CH2  C  Y N 318 
TRP OXT  O  N N 319 
TRP H    H  N N 320 
TRP H2   H  N N 321 
TRP HA   H  N N 322 
TRP HB2  H  N N 323 
TRP HB3  H  N N 324 
TRP HD1  H  N N 325 
TRP HE1  H  N N 326 
TRP HE3  H  N N 327 
TRP HZ2  H  N N 328 
TRP HZ3  H  N N 329 
TRP HH2  H  N N 330 
TRP HXT  H  N N 331 
TYR N    N  N N 332 
TYR CA   C  N S 333 
TYR C    C  N N 334 
TYR O    O  N N 335 
TYR CB   C  N N 336 
TYR CG   C  Y N 337 
TYR CD1  C  Y N 338 
TYR CD2  C  Y N 339 
TYR CE1  C  Y N 340 
TYR CE2  C  Y N 341 
TYR CZ   C  Y N 342 
TYR OH   O  N N 343 
TYR OXT  O  N N 344 
TYR H    H  N N 345 
TYR H2   H  N N 346 
TYR HA   H  N N 347 
TYR HB2  H  N N 348 
TYR HB3  H  N N 349 
TYR HD1  H  N N 350 
TYR HD2  H  N N 351 
TYR HE1  H  N N 352 
TYR HE2  H  N N 353 
TYR HH   H  N N 354 
TYR HXT  H  N N 355 
VAL N    N  N N 356 
VAL CA   C  N S 357 
VAL C    C  N N 358 
VAL O    O  N N 359 
VAL CB   C  N N 360 
VAL CG1  C  N N 361 
VAL CG2  C  N N 362 
VAL OXT  O  N N 363 
VAL H    H  N N 364 
VAL H2   H  N N 365 
VAL HA   H  N N 366 
VAL HB   H  N N 367 
VAL HG11 H  N N 368 
VAL HG12 H  N N 369 
VAL HG13 H  N N 370 
VAL HG21 H  N N 371 
VAL HG22 H  N N 372 
VAL HG23 H  N N 373 
VAL HXT  H  N N 374 
# 
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  
FES FE1 S1   sing N N 83  
FES FE1 S2   sing N N 84  
FES FE2 S1   sing N N 85  
FES FE2 S2   sing N N 86  
GLN N   CA   sing N N 87  
GLN N   H    sing N N 88  
GLN N   H2   sing N N 89  
GLN CA  C    sing N N 90  
GLN CA  CB   sing N N 91  
GLN CA  HA   sing N N 92  
GLN C   O    doub N N 93  
GLN C   OXT  sing N N 94  
GLN CB  CG   sing N N 95  
GLN CB  HB2  sing N N 96  
GLN CB  HB3  sing N N 97  
GLN CG  CD   sing N N 98  
GLN CG  HG2  sing N N 99  
GLN CG  HG3  sing N N 100 
GLN CD  OE1  doub N N 101 
GLN CD  NE2  sing N N 102 
GLN NE2 HE21 sing N N 103 
GLN NE2 HE22 sing N N 104 
GLN OXT HXT  sing N N 105 
GLU N   CA   sing N N 106 
GLU N   H    sing N N 107 
GLU N   H2   sing N N 108 
GLU CA  C    sing N N 109 
GLU CA  CB   sing N N 110 
GLU CA  HA   sing N N 111 
GLU C   O    doub N N 112 
GLU C   OXT  sing N N 113 
GLU CB  CG   sing N N 114 
GLU CB  HB2  sing N N 115 
GLU CB  HB3  sing N N 116 
GLU CG  CD   sing N N 117 
GLU CG  HG2  sing N N 118 
GLU CG  HG3  sing N N 119 
GLU CD  OE1  doub N N 120 
GLU CD  OE2  sing N N 121 
GLU OE2 HE2  sing N N 122 
GLU OXT HXT  sing N N 123 
GLY N   CA   sing N N 124 
GLY N   H    sing N N 125 
GLY N   H2   sing N N 126 
GLY CA  C    sing N N 127 
GLY CA  HA2  sing N N 128 
GLY CA  HA3  sing N N 129 
GLY C   O    doub N N 130 
GLY C   OXT  sing N N 131 
GLY OXT HXT  sing N N 132 
HIS N   CA   sing N N 133 
HIS N   H    sing N N 134 
HIS N   H2   sing N N 135 
HIS CA  C    sing N N 136 
HIS CA  CB   sing N N 137 
HIS CA  HA   sing N N 138 
HIS C   O    doub N N 139 
HIS C   OXT  sing N N 140 
HIS CB  CG   sing N N 141 
HIS CB  HB2  sing N N 142 
HIS CB  HB3  sing N N 143 
HIS CG  ND1  sing Y N 144 
HIS CG  CD2  doub Y N 145 
HIS ND1 CE1  doub Y N 146 
HIS ND1 HD1  sing N N 147 
HIS CD2 NE2  sing Y N 148 
HIS CD2 HD2  sing N N 149 
HIS CE1 NE2  sing Y N 150 
HIS CE1 HE1  sing N N 151 
HIS NE2 HE2  sing N N 152 
HIS OXT HXT  sing N N 153 
HOH O   H1   sing N N 154 
HOH O   H2   sing N N 155 
ILE N   CA   sing N N 156 
ILE N   H    sing N N 157 
ILE N   H2   sing N N 158 
ILE CA  C    sing N N 159 
ILE CA  CB   sing N N 160 
ILE CA  HA   sing N N 161 
ILE C   O    doub N N 162 
ILE C   OXT  sing N N 163 
ILE CB  CG1  sing N N 164 
ILE CB  CG2  sing N N 165 
ILE CB  HB   sing N N 166 
ILE CG1 CD1  sing N N 167 
ILE CG1 HG12 sing N N 168 
ILE CG1 HG13 sing N N 169 
ILE CG2 HG21 sing N N 170 
ILE CG2 HG22 sing N N 171 
ILE CG2 HG23 sing N N 172 
ILE CD1 HD11 sing N N 173 
ILE CD1 HD12 sing N N 174 
ILE CD1 HD13 sing N N 175 
ILE OXT HXT  sing N N 176 
LEU N   CA   sing N N 177 
LEU N   H    sing N N 178 
LEU N   H2   sing N N 179 
LEU CA  C    sing N N 180 
LEU CA  CB   sing N N 181 
LEU CA  HA   sing N N 182 
LEU C   O    doub N N 183 
LEU C   OXT  sing N N 184 
LEU CB  CG   sing N N 185 
LEU CB  HB2  sing N N 186 
LEU CB  HB3  sing N N 187 
LEU CG  CD1  sing N N 188 
LEU CG  CD2  sing N N 189 
LEU CG  HG   sing N N 190 
LEU CD1 HD11 sing N N 191 
LEU CD1 HD12 sing N N 192 
LEU CD1 HD13 sing N N 193 
LEU CD2 HD21 sing N N 194 
LEU CD2 HD22 sing N N 195 
LEU CD2 HD23 sing N N 196 
LEU OXT HXT  sing N N 197 
LYS N   CA   sing N N 198 
LYS N   H    sing N N 199 
LYS N   H2   sing N N 200 
LYS CA  C    sing N N 201 
LYS CA  CB   sing N N 202 
LYS CA  HA   sing N N 203 
LYS C   O    doub N N 204 
LYS C   OXT  sing N N 205 
LYS CB  CG   sing N N 206 
LYS CB  HB2  sing N N 207 
LYS CB  HB3  sing N N 208 
LYS CG  CD   sing N N 209 
LYS CG  HG2  sing N N 210 
LYS CG  HG3  sing N N 211 
LYS CD  CE   sing N N 212 
LYS CD  HD2  sing N N 213 
LYS CD  HD3  sing N N 214 
LYS CE  NZ   sing N N 215 
LYS CE  HE2  sing N N 216 
LYS CE  HE3  sing N N 217 
LYS NZ  HZ1  sing N N 218 
LYS NZ  HZ2  sing N N 219 
LYS NZ  HZ3  sing N N 220 
LYS OXT HXT  sing N N 221 
PHE N   CA   sing N N 222 
PHE N   H    sing N N 223 
PHE N   H2   sing N N 224 
PHE CA  C    sing N N 225 
PHE CA  CB   sing N N 226 
PHE CA  HA   sing N N 227 
PHE C   O    doub N N 228 
PHE C   OXT  sing N N 229 
PHE CB  CG   sing N N 230 
PHE CB  HB2  sing N N 231 
PHE CB  HB3  sing N N 232 
PHE CG  CD1  doub Y N 233 
PHE CG  CD2  sing Y N 234 
PHE CD1 CE1  sing Y N 235 
PHE CD1 HD1  sing N N 236 
PHE CD2 CE2  doub Y N 237 
PHE CD2 HD2  sing N N 238 
PHE CE1 CZ   doub Y N 239 
PHE CE1 HE1  sing N N 240 
PHE CE2 CZ   sing Y N 241 
PHE CE2 HE2  sing N N 242 
PHE CZ  HZ   sing N N 243 
PHE OXT HXT  sing N N 244 
PRO N   CA   sing N N 245 
PRO N   CD   sing N N 246 
PRO N   H    sing N N 247 
PRO CA  C    sing N N 248 
PRO CA  CB   sing N N 249 
PRO CA  HA   sing N N 250 
PRO C   O    doub N N 251 
PRO C   OXT  sing N N 252 
PRO CB  CG   sing N N 253 
PRO CB  HB2  sing N N 254 
PRO CB  HB3  sing N N 255 
PRO CG  CD   sing N N 256 
PRO CG  HG2  sing N N 257 
PRO CG  HG3  sing N N 258 
PRO CD  HD2  sing N N 259 
PRO CD  HD3  sing N N 260 
PRO OXT HXT  sing N N 261 
SER N   CA   sing N N 262 
SER N   H    sing N N 263 
SER N   H2   sing N N 264 
SER CA  C    sing N N 265 
SER CA  CB   sing N N 266 
SER CA  HA   sing N N 267 
SER C   O    doub N N 268 
SER C   OXT  sing N N 269 
SER CB  OG   sing N N 270 
SER CB  HB2  sing N N 271 
SER CB  HB3  sing N N 272 
SER OG  HG   sing N N 273 
SER OXT HXT  sing N N 274 
THR N   CA   sing N N 275 
THR N   H    sing N N 276 
THR N   H2   sing N N 277 
THR CA  C    sing N N 278 
THR CA  CB   sing N N 279 
THR CA  HA   sing N N 280 
THR C   O    doub N N 281 
THR C   OXT  sing N N 282 
THR CB  OG1  sing N N 283 
THR CB  CG2  sing N N 284 
THR CB  HB   sing N N 285 
THR OG1 HG1  sing N N 286 
THR CG2 HG21 sing N N 287 
THR CG2 HG22 sing N N 288 
THR CG2 HG23 sing N N 289 
THR OXT HXT  sing N N 290 
TRP N   CA   sing N N 291 
TRP N   H    sing N N 292 
TRP N   H2   sing N N 293 
TRP CA  C    sing N N 294 
TRP CA  CB   sing N N 295 
TRP CA  HA   sing N N 296 
TRP C   O    doub N N 297 
TRP C   OXT  sing N N 298 
TRP CB  CG   sing N N 299 
TRP CB  HB2  sing N N 300 
TRP CB  HB3  sing N N 301 
TRP CG  CD1  doub Y N 302 
TRP CG  CD2  sing Y N 303 
TRP CD1 NE1  sing Y N 304 
TRP CD1 HD1  sing N N 305 
TRP CD2 CE2  doub Y N 306 
TRP CD2 CE3  sing Y N 307 
TRP NE1 CE2  sing Y N 308 
TRP NE1 HE1  sing N N 309 
TRP CE2 CZ2  sing Y N 310 
TRP CE3 CZ3  doub Y N 311 
TRP CE3 HE3  sing N N 312 
TRP CZ2 CH2  doub Y N 313 
TRP CZ2 HZ2  sing N N 314 
TRP CZ3 CH2  sing Y N 315 
TRP CZ3 HZ3  sing N N 316 
TRP CH2 HH2  sing N N 317 
TRP OXT HXT  sing N N 318 
TYR N   CA   sing N N 319 
TYR N   H    sing N N 320 
TYR N   H2   sing N N 321 
TYR CA  C    sing N N 322 
TYR CA  CB   sing N N 323 
TYR CA  HA   sing N N 324 
TYR C   O    doub N N 325 
TYR C   OXT  sing N N 326 
TYR CB  CG   sing N N 327 
TYR CB  HB2  sing N N 328 
TYR CB  HB3  sing N N 329 
TYR CG  CD1  doub Y N 330 
TYR CG  CD2  sing Y N 331 
TYR CD1 CE1  sing Y N 332 
TYR CD1 HD1  sing N N 333 
TYR CD2 CE2  doub Y N 334 
TYR CD2 HD2  sing N N 335 
TYR CE1 CZ   doub Y N 336 
TYR CE1 HE1  sing N N 337 
TYR CE2 CZ   sing Y N 338 
TYR CE2 HE2  sing N N 339 
TYR CZ  OH   sing N N 340 
TYR OH  HH   sing N N 341 
TYR OXT HXT  sing N N 342 
VAL N   CA   sing N N 343 
VAL N   H    sing N N 344 
VAL N   H2   sing N N 345 
VAL CA  C    sing N N 346 
VAL CA  CB   sing N N 347 
VAL CA  HA   sing N N 348 
VAL C   O    doub N N 349 
VAL C   OXT  sing N N 350 
VAL CB  CG1  sing N N 351 
VAL CB  CG2  sing N N 352 
VAL CB  HB   sing N N 353 
VAL CG1 HG11 sing N N 354 
VAL CG1 HG12 sing N N 355 
VAL CG1 HG13 sing N N 356 
VAL CG2 HG21 sing N N 357 
VAL CG2 HG22 sing N N 358 
VAL CG2 HG23 sing N N 359 
VAL OXT HXT  sing N N 360 
# 
loop_
_pdbx_audit_support.funding_organization 
_pdbx_audit_support.country 
_pdbx_audit_support.grant_number 
_pdbx_audit_support.ordinal 
'Biotechnology and Biological Sciences Research Council (BBSRC)' 'United Kingdom' BB/R018413/1 1 
'Biotechnology and Biological Sciences Research Council (BBSRC)' 'United Kingdom' BB/X002624/1 2 
# 
_pdbx_initial_refinement_model.id               1 
_pdbx_initial_refinement_model.entity_id_list   ? 
_pdbx_initial_refinement_model.type             'experimental model' 
_pdbx_initial_refinement_model.source_name      PDB 
_pdbx_initial_refinement_model.accession_code   1A70 
_pdbx_initial_refinement_model.details          ? 
# 
_atom_sites.entry_id                    9GYN 
_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]   0.033019 
_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]   0.019499 
_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]   0.016327 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
_atom_sites.solution_primary            ? 
_atom_sites.solution_secondary          ? 
_atom_sites.solution_hydrogens          ? 
_atom_sites.special_details             ? 
# 
loop_
_atom_type.symbol 
_atom_type.pdbx_scat_Z 
_atom_type.pdbx_N_electrons 
_atom_type.scat_Cromer_Mann_a1 
_atom_type.scat_Cromer_Mann_b1 
_atom_type.scat_Cromer_Mann_a2 
_atom_type.scat_Cromer_Mann_b2 
_atom_type.scat_Cromer_Mann_a3 
_atom_type.scat_Cromer_Mann_b3 
_atom_type.scat_Cromer_Mann_a4 
_atom_type.scat_Cromer_Mann_b4 
_atom_type.scat_Cromer_Mann_c 
C  6  6  2.310  20.844 1.020 10.208 1.589 0.569  0.865 51.651 0.216   
FE 26 26 11.774 4.761  7.360 0.307  3.524 15.354 2.305 76.881 1.335   
H  1  1  0.493  10.511 0.323 26.126 0.140 3.142  0.041 57.800 0.003   
N  7  7  12.222 0.006  3.135 9.893  2.014 28.997 1.167 0.583  -11.538 
O  8  8  3.049  13.277 2.287 5.701  1.546 0.324  0.867 32.909 0.251   
S  16 16 6.905  1.468  5.203 22.215 1.438 0.254  1.586 56.172 0.988   
# 
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_site.calc_flag 
ATOM   1   N  N   . SER A 1 5   ? 6.355   0.065   8.146   1.000 47.766 0 -3  SER AAA N   1 ? 
ATOM   2   C  CA  . SER A 1 5   ? 5.120   -0.370  7.448   1.000 33.638 0 -3  SER AAA CA  1 ? 
ATOM   3   C  C   . SER A 1 5   ? 4.563   -1.684  7.991   1.000 38.155 0 -3  SER AAA C   1 ? 
ATOM   4   O  O   . SER A 1 5   ? 5.263   -2.666  8.188   1.000 34.823 0 -3  SER AAA O   1 ? 
ATOM   5   C  CB  . SER A 1 5   ? 5.308   -0.505  5.950   1.000 38.278 0 -3  SER AAA CB  1 ? 
ATOM   6   O  OG  . SER A 1 5   ? 5.774   0.740   5.511   1.000 47.545 0 -3  SER AAA OG  1 ? 
ATOM   7   N  N   . PRO A 1 6   ? 3.228   -1.804  8.066   1.000 28.459 0 -2  PRO AAA N   1 ? 
ATOM   8   C  CA  . PRO A 1 6   ? 2.587   -3.060  8.436   1.000 25.361 0 -2  PRO AAA CA  1 ? 
ATOM   9   C  C   . PRO A 1 6   ? 2.748   -4.170  7.367   1.000 29.864 0 -2  PRO AAA C   1 ? 
ATOM   10  O  O   . PRO A 1 6   ? 2.641   -3.783  6.118   1.000 40.718 0 -2  PRO AAA O   1 ? 
ATOM   11  C  CB  . PRO A 1 6   ? 1.136   -2.584  8.627   1.000 21.989 0 -2  PRO AAA CB  1 ? 
ATOM   12  C  CG  . PRO A 1 6   ? 0.934   -1.459  7.646   1.000 21.334 0 -2  PRO AAA CG  1 ? 
ATOM   13  C  CD  . PRO A 1 6   ? 2.274   -0.782  7.603   1.000 24.016 0 -2  PRO AAA CD  1 ? 
ATOM   14  N  N   . GLU A 1 7   ? 2.720   -5.441  7.808   1.000 24.529 0 -1  GLU AAA N   1 ? 
ATOM   15  C  CA  . GLU A 1 7   ? 2.599   -6.634  6.954   1.000 27.685 0 -1  GLU AAA CA  1 ? 
ATOM   16  C  C   . GLU A 1 7   ? 1.273   -6.600  6.203   1.000 26.974 0 -1  GLU AAA C   1 ? 
ATOM   17  O  O   . GLU A 1 7   ? 1.250   -6.939  5.015   1.000 29.951 0 -1  GLU AAA O   1 ? 
ATOM   18  C  CB  . GLU A 1 7   ? 2.708   -7.931  7.765   1.000 30.975 0 -1  GLU AAA CB  1 ? 
ATOM   19  C  CG  . GLU A 1 7   ? 4.082   -8.239  8.312   1.000 40.544 0 -1  GLU AAA CG  1 ? 
ATOM   20  C  CD  . GLU A 1 7   ? 5.112   -8.159  7.199   1.000 60.091 0 -1  GLU AAA CD  1 ? 
ATOM   21  O  OE1 . GLU A 1 7   ? 4.992   -8.864  6.184   1.000 48.906 0 -1  GLU AAA OE1 1 ? 
ATOM   22  O  OE2 . GLU A 1 7   ? 5.927   -7.278  7.318   1.000 58.289 0 -1  GLU AAA OE2 1 ? 
ATOM   23  N  N   . PHE A 1 8   ? 0.207   -6.143  6.866   1.000 21.181 0 0   PHE AAA N   1 ? 
ATOM   24  C  CA  . PHE A 1 8   ? -1.144  -6.154  6.250   1.000 19.952 0 0   PHE AAA CA  1 ? 
ATOM   25  C  C   . PHE A 1 8   ? -1.770  -4.790  6.587   1.000 17.189 0 0   PHE AAA C   1 ? 
ATOM   26  O  O   . PHE A 1 8   ? -1.602  -4.277  7.727   1.000 16.736 0 0   PHE AAA O   1 ? 
ATOM   27  C  CB  . PHE A 1 8   ? -2.049  -7.268  6.808   1.000 20.797 0 0   PHE AAA CB  1 ? 
ATOM   28  C  CG  . PHE A 1 8   ? -1.530  -8.663  6.574   1.000 26.482 0 0   PHE AAA CG  1 ? 
ATOM   29  C  CD1 . PHE A 1 8   ? -1.563  -9.218  5.298   1.000 34.059 0 0   PHE AAA CD1 1 ? 
ATOM   30  C  CD2 . PHE A 1 8   ? -1.010  -9.408  7.613   1.000 28.124 0 0   PHE AAA CD2 1 ? 
ATOM   31  C  CE1 . PHE A 1 8   ? -1.081  -10.496 5.049   1.000 37.599 0 0   PHE AAA CE1 1 ? 
ATOM   32  C  CE2 . PHE A 1 8   ? -0.506  -10.684 7.354   1.000 36.483 0 0   PHE AAA CE2 1 ? 
ATOM   33  C  CZ  . PHE A 1 8   ? -0.558  -11.225 6.080   1.000 39.039 0 0   PHE AAA CZ  1 ? 
ATOM   34  N  N   . ALA A 1 9   ? -2.534  -4.205  5.681   1.000 16.560 0 1   ALA AAA N   1 ? 
ATOM   35  C  CA  . ALA A 1 9   ? -3.231  -2.958  5.956   1.000 16.041 0 1   ALA AAA CA  1 ? 
ATOM   36  C  C   . ALA A 1 9   ? -4.455  -2.858  5.116   1.000 14.868 0 1   ALA AAA C   1 ? 
ATOM   37  O  O   . ALA A 1 9   ? -4.482  -3.407  4.012   1.000 15.791 0 1   ALA AAA O   1 ? 
ATOM   38  C  CB  . ALA A 1 9   ? -2.338  -1.759  5.766   1.000 19.068 0 1   ALA AAA CB  1 ? 
ATOM   39  N  N   . ALA A 1 10  ? -5.385  -2.080  5.617   1.000 14.004 0 2   ALA AAA N   1 ? 
ATOM   40  C  CA  . ALA A 1 10  ? -6.582  -1.686  4.881   1.000 13.275 0 2   ALA AAA CA  1 ? 
ATOM   41  C  C   . ALA A 1 10  ? -6.806  -0.207  5.135   1.000 12.728 0 2   ALA AAA C   1 ? 
ATOM   42  O  O   . ALA A 1 10  ? -6.331  0.365   6.105   1.000 13.691 0 2   ALA AAA O   1 ? 
ATOM   43  C  CB  . ALA A 1 10  ? -7.780  -2.510  5.323   1.000 14.891 0 2   ALA AAA CB  1 ? 
ATOM   44  N  N   . TYR A 1 11  ? -7.592  0.418   4.271   1.000 12.038 0 3   TYR AAA N   1 ? 
ATOM   45  C  CA  . TYR A 1 11  ? -7.897  1.831   4.373   1.000 11.867 0 3   TYR AAA CA  1 ? 
ATOM   46  C  C   . TYR A 1 11  ? -9.395  2.059   4.256   1.000 11.609 0 3   TYR AAA C   1 ? 
ATOM   47  O  O   . TYR A 1 11  ? -10.132 1.338   3.612   1.000 12.254 0 3   TYR AAA O   1 ? 
ATOM   48  C  CB  . TYR A 1 11  ? -7.158  2.602   3.279   1.000 12.346 0 3   TYR AAA CB  1 ? 
ATOM   49  C  CG  . TYR A 1 11  ? -5.660  2.509   3.452   1.000 12.154 0 3   TYR AAA CG  1 ? 
ATOM   50  C  CD1 . TYR A 1 11  ? -5.056  3.153   4.522   1.000 12.438 0 3   TYR AAA CD1 1 ? 
ATOM   51  C  CD2 . TYR A 1 11  ? -4.872  1.769   2.607   1.000 13.423 0 3   TYR AAA CD2 1 ? 
ATOM   52  C  CE1 . TYR A 1 11  ? -3.707  3.004   4.794   1.000 14.536 0 3   TYR AAA CE1 1 ? 
ATOM   53  C  CE2 . TYR A 1 11  ? -3.520  1.634   2.869   1.000 14.939 0 3   TYR AAA CE2 1 ? 
ATOM   54  C  CZ  . TYR A 1 11  ? -2.955  2.217   3.984   1.000 14.441 0 3   TYR AAA CZ  1 ? 
ATOM   55  O  OH  . TYR A 1 11  ? -1.632  2.018   4.275   1.000 17.676 0 3   TYR AAA OH  1 ? 
ATOM   56  N  N   . LYS A 1 12  ? -9.827  3.121   4.919   1.000 11.609 0 4   LYS AAA N   1 ? 
ATOM   57  C  CA  A LYS A 1 12  ? -11.235 3.512   4.898   0.500 11.580 0 4   LYS AAA CA  1 ? 
ATOM   58  C  CA  B LYS A 1 12  ? -11.229 3.518   4.901   0.500 11.586 0 4   LYS AAA CA  1 ? 
ATOM   59  C  C   . LYS A 1 12  ? -11.538 4.249   3.584   1.000 11.062 0 4   LYS AAA C   1 ? 
ATOM   60  O  O   . LYS A 1 12  ? -10.969 5.331   3.334   1.000 11.822 0 4   LYS AAA O   1 ? 
ATOM   61  C  CB  A LYS A 1 12  ? -11.590 4.406   6.076   0.500 12.952 0 4   LYS AAA CB  1 ? 
ATOM   62  C  CB  B LYS A 1 12  ? -11.549 4.417   6.081   0.500 13.081 0 4   LYS AAA CB  1 ? 
ATOM   63  C  CG  A LYS A 1 12  ? -13.046 4.807   6.135   0.500 15.302 0 4   LYS AAA CG  1 ? 
ATOM   64  C  CG  B LYS A 1 12  ? -13.024 4.711   6.223   0.500 15.199 0 4   LYS AAA CG  1 ? 
ATOM   65  C  CD  A LYS A 1 12  ? -13.350 5.750   7.289   0.500 20.750 0 4   LYS AAA CD  1 ? 
ATOM   66  C  CD  B LYS A 1 12  ? -13.358 5.453   7.496   0.500 21.047 0 4   LYS AAA CD  1 ? 
ATOM   67  C  CE  A LYS A 1 12  ? -12.728 5.322   8.600   0.500 25.856 0 4   LYS AAA CE  1 ? 
ATOM   68  C  CE  B LYS A 1 12  ? -13.184 6.958   7.362   0.500 27.701 0 4   LYS AAA CE  1 ? 
ATOM   69  N  NZ  A LYS A 1 12  ? -13.481 5.824   9.769   0.500 37.097 0 4   LYS AAA NZ  1 ? 
ATOM   70  N  NZ  B LYS A 1 12  ? -12.999 7.604   8.690   0.500 36.081 0 4   LYS AAA NZ  1 ? 
ATOM   71  N  N   . VAL A 1 13  ? -12.426 3.674   2.798   1.000 11.014 0 5   VAL AAA N   1 ? 
ATOM   72  C  CA  . VAL A 1 13  ? -12.863 4.253   1.539   1.000 10.817 0 5   VAL AAA CA  1 ? 
ATOM   73  C  C   . VAL A 1 13  ? -14.237 4.840   1.744   1.000 10.986 0 5   VAL AAA C   1 ? 
ATOM   74  O  O   . VAL A 1 13  ? -15.182 4.124   2.119   1.000 12.088 0 5   VAL AAA O   1 ? 
ATOM   75  C  CB  . VAL A 1 13  ? -12.876 3.197   0.426   1.000 11.007 0 5   VAL AAA CB  1 ? 
ATOM   76  C  CG1 . VAL A 1 13  ? -13.396 3.784   -0.852  1.000 11.191 0 5   VAL AAA CG1 1 ? 
ATOM   77  C  CG2 . VAL A 1 13  ? -11.472 2.628   0.228   1.000 11.391 0 5   VAL AAA CG2 1 ? 
ATOM   78  N  N   . THR A 1 14  ? -14.372 6.124   1.481   1.000 10.628 0 6   THR AAA N   1 ? 
ATOM   79  C  CA  . THR A 1 14  ? -15.658 6.812   1.443   1.000 10.491 0 6   THR AAA CA  1 ? 
ATOM   80  C  C   . THR A 1 14  ? -16.001 7.067   -0.005  1.000 10.507 0 6   THR AAA C   1 ? 
ATOM   81  O  O   . THR A 1 14  ? -15.261 7.777   -0.674  1.000 11.130 0 6   THR AAA O   1 ? 
ATOM   82  C  CB  . THR A 1 14  ? -15.574 8.163   2.207   1.000 11.288 0 6   THR AAA CB  1 ? 
ATOM   83  O  OG1 . THR A 1 14  ? -15.170 7.904   3.548   1.000 13.267 0 6   THR AAA OG1 1 ? 
ATOM   84  C  CG2 . THR A 1 14  ? -16.897 8.884   2.217   1.000 12.778 0 6   THR AAA CG2 1 ? 
ATOM   85  N  N   . LEU A 1 15  ? -17.077 6.458   -0.474  1.000 10.414 0 7   LEU AAA N   1 ? 
ATOM   86  C  CA  . LEU A 1 15  ? -17.565 6.723   -1.847  1.000 10.357 0 7   LEU AAA CA  1 ? 
ATOM   87  C  C   . LEU A 1 15  ? -18.750 7.668   -1.791  1.000 10.741 0 7   LEU AAA C   1 ? 
ATOM   88  O  O   . LEU A 1 15  ? -19.743 7.378   -1.087  1.000 11.920 0 7   LEU AAA O   1 ? 
ATOM   89  C  CB  . LEU A 1 15  ? -17.970 5.418   -2.553  1.000 11.409 0 7   LEU AAA CB  1 ? 
ATOM   90  C  CG  . LEU A 1 15  ? -16.859 4.413   -2.697  1.000 11.433 0 7   LEU AAA CG  1 ? 
ATOM   91  C  CD1 . LEU A 1 15  ? -17.368 3.222   -3.490  1.000 13.173 0 7   LEU AAA CD1 1 ? 
ATOM   92  C  CD2 . LEU A 1 15  ? -15.613 4.968   -3.373  1.000 11.630 0 7   LEU AAA CD2 1 ? 
ATOM   93  N  N   . VAL A 1 16  ? -18.677 8.753   -2.521  1.000 10.270 0 8   VAL AAA N   1 ? 
ATOM   94  C  CA  . VAL A 1 16  ? -19.795 9.690   -2.680  1.000 10.396 0 8   VAL AAA CA  1 ? 
ATOM   95  C  C   . VAL A 1 16  ? -20.459 9.287   -3.984  1.000 10.570 0 8   VAL AAA C   1 ? 
ATOM   96  O  O   . VAL A 1 16  ? -19.929 9.562   -5.072  1.000 11.478 0 8   VAL AAA O   1 ? 
ATOM   97  C  CB  . VAL A 1 16  ? -19.275 11.123  -2.727  1.000 10.612 0 8   VAL AAA CB  1 ? 
ATOM   98  C  CG1 . VAL A 1 16  ? -20.446 12.092  -2.982  1.000 10.943 0 8   VAL AAA CG1 1 ? 
ATOM   99  C  CG2 . VAL A 1 16  ? -18.541 11.511  -1.448  1.000 11.109 0 8   VAL AAA CG2 1 ? 
ATOM   100 N  N   . THR A 1 17  ? -21.556 8.553   -3.849  1.000 11.770 0 9   THR AAA N   1 ? 
ATOM   101 C  CA  . THR A 1 17  ? -22.251 7.952   -5.007  1.000 12.309 0 9   THR AAA CA  1 ? 
ATOM   102 C  C   . THR A 1 17  ? -23.525 8.751   -5.251  1.000 12.691 0 9   THR AAA C   1 ? 
ATOM   103 O  O   . THR A 1 17  ? -23.995 9.493   -4.376  1.000 13.325 0 9   THR AAA O   1 ? 
ATOM   104 C  CB  . THR A 1 17  ? -22.636 6.488   -4.815  1.000 12.394 0 9   THR AAA CB  1 ? 
ATOM   105 O  OG1 . THR A 1 17  ? -23.862 6.342   -4.057  1.000 13.417 0 9   THR AAA OG1 1 ? 
ATOM   106 C  CG2 . THR A 1 17  ? -21.518 5.711   -4.201  1.000 12.786 0 9   THR AAA CG2 1 ? 
ATOM   107 N  N   . PRO A 1 18  ? -24.141 8.595   -6.421  1.000 13.796 0 10  PRO AAA N   1 ? 
ATOM   108 C  CA  . PRO A 1 18  ? -25.390 9.311   -6.688  1.000 15.257 0 10  PRO AAA CA  1 ? 
ATOM   109 C  C   . PRO A 1 18  ? -26.469 8.991   -5.656  1.000 15.270 0 10  PRO AAA C   1 ? 
ATOM   110 O  O   . PRO A 1 18  ? -27.338 9.856   -5.458  1.000 20.418 0 10  PRO AAA O   1 ? 
ATOM   111 C  CB  . PRO A 1 18  ? -25.747 8.886   -8.099  1.000 16.873 0 10  PRO AAA CB  1 ? 
ATOM   112 C  CG  . PRO A 1 18  ? -24.391 8.595   -8.747  1.000 15.578 0 10  PRO AAA CG  1 ? 
ATOM   113 C  CD  . PRO A 1 18  ? -23.622 7.929   -7.638  1.000 14.162 0 10  PRO AAA CD  1 ? 
ATOM   114 N  N   . THR A 1 19  ? -26.483 7.846   -5.017  1.000 14.289 0 11  THR AAA N   1 ? 
ATOM   115 C  CA  . THR A 1 19  ? -27.528 7.433   -4.070  1.000 15.344 0 11  THR AAA CA  1 ? 
ATOM   116 C  C   . THR A 1 19  ? -27.054 7.538   -2.648  1.000 14.294 0 11  THR AAA C   1 ? 
ATOM   117 O  O   . THR A 1 19  ? -27.782 7.085   -1.742  1.000 17.386 0 11  THR AAA O   1 ? 
ATOM   118 C  CB  . THR A 1 19  ? -28.002 6.020   -4.346  1.000 15.931 0 11  THR AAA CB  1 ? 
ATOM   119 O  OG1 . THR A 1 19  ? -26.926 5.094   -4.286  1.000 16.836 0 11  THR AAA OG1 1 ? 
ATOM   120 C  CG2 . THR A 1 19  ? -28.707 5.959   -5.676  1.000 18.257 0 11  THR AAA CG2 1 ? 
ATOM   121 N  N   . GLY A 1 20  ? -25.922 8.198   -2.385  1.000 12.457 0 12  GLY AAA N   1 ? 
ATOM   122 C  CA  . GLY A 1 20  ? -25.495 8.421   -1.046  1.000 12.165 0 12  GLY AAA CA  1 ? 
ATOM   123 C  C   . GLY A 1 20  ? -24.047 8.095   -0.827  1.000 12.170 0 12  GLY AAA C   1 ? 
ATOM   124 O  O   . GLY A 1 20  ? -23.369 7.436   -1.620  1.000 12.675 0 12  GLY AAA O   1 ? 
ATOM   125 N  N   . ASN A 1 21  ? -23.547 8.581   0.303   1.000 11.275 0 13  ASN AAA N   1 ? 
ATOM   126 C  CA  . ASN A 1 21  ? -22.205 8.195   0.781   1.000 10.801 0 13  ASN AAA CA  1 ? 
ATOM   127 C  C   . ASN A 1 21  ? -22.253 6.796   1.327   1.000 11.849 0 13  ASN AAA C   1 ? 
ATOM   128 O  O   . ASN A 1 21  ? -23.219 6.416   2.037   1.000 13.325 0 13  ASN AAA O   1 ? 
ATOM   129 C  CB  . ASN A 1 21  ? -21.782 9.138   1.885   1.000 10.567 0 13  ASN AAA CB  1 ? 
ATOM   130 C  CG  . ASN A 1 21  ? -21.598 10.546  1.450   1.000 10.238 0 13  ASN AAA CG  1 ? 
ATOM   131 O  OD1 . ASN A 1 21  ? -21.450 10.850  0.262   1.000 10.754 0 13  ASN AAA OD1 1 ? 
ATOM   132 N  ND2 . ASN A 1 21  ? -21.598 11.460  2.416   1.000 11.717 0 13  ASN AAA ND2 1 ? 
ATOM   133 N  N   . VAL A 1 22  ? -21.210 6.028   1.061   1.000 11.694 0 14  VAL AAA N   1 ? 
ATOM   134 C  CA  . VAL A 1 22  ? -21.030 4.716   1.631   1.000 12.633 0 14  VAL AAA CA  1 ? 
ATOM   135 C  C   . VAL A 1 22  ? -19.560 4.574   2.014   1.000 12.712 0 14  VAL AAA C   1 ? 
ATOM   136 O  O   . VAL A 1 22  ? -18.692 5.103   1.342   1.000 14.623 0 14  VAL AAA O   1 ? 
ATOM   137 C  CB  . VAL A 1 22  ? -21.498 3.595   0.661   1.000 14.223 0 14  VAL AAA CB  1 ? 
ATOM   138 C  CG1 . VAL A 1 22  ? -22.948 3.633   0.329   1.000 18.300 0 14  VAL AAA CG1 1 ? 
ATOM   139 C  CG2 . VAL A 1 22  ? -20.773 3.611   -0.664  1.000 15.194 0 14  VAL AAA CG2 1 ? 
ATOM   140 N  N   . GLU A 1 23  ? -19.296 3.813   3.057   1.000 13.059 0 15  GLU AAA N   1 ? 
ATOM   141 C  CA  . GLU A 1 23  ? -17.906 3.644   3.528   1.000 13.512 0 15  GLU AAA CA  1 ? 
ATOM   142 C  C   . GLU A 1 23  ? -17.631 2.170   3.755   1.000 13.975 0 15  GLU AAA C   1 ? 
ATOM   143 O  O   . GLU A 1 23  ? -18.517 1.411   4.174   1.000 16.094 0 15  GLU AAA O   1 ? 
ATOM   144 C  CB  . GLU A 1 23  ? -17.666 4.383   4.830   1.000 17.415 0 15  GLU AAA CB  1 ? 
ATOM   145 C  CG  . GLU A 1 23  ? -17.773 5.847   4.791   1.000 23.861 0 15  GLU AAA CG  1 ? 
ATOM   146 C  CD  . GLU A 1 23  ? -17.387 6.561   6.063   1.000 34.628 0 15  GLU AAA CD  1 ? 
ATOM   147 O  OE1 . GLU A 1 23  ? -17.277 5.948   7.211   1.000 30.085 0 15  GLU AAA OE1 1 ? 
ATOM   148 O  OE2 . GLU A 1 23  ? -17.123 7.738   5.854   1.000 35.286 0 15  GLU AAA OE2 1 ? 
ATOM   149 N  N   . PHE A 1 24  ? -16.388 1.772   3.551   1.000 12.828 0 16  PHE AAA N   1 ? 
ATOM   150 C  CA  . PHE A 1 24  ? -15.937 0.393   3.835   1.000 12.865 0 16  PHE AAA CA  1 ? 
ATOM   151 C  C   . PHE A 1 24  ? -14.434 0.385   3.932   1.000 11.970 0 16  PHE AAA C   1 ? 
ATOM   152 O  O   . PHE A 1 24  ? -13.764 1.293   3.442   1.000 12.615 0 16  PHE AAA O   1 ? 
ATOM   153 C  CB  . PHE A 1 24  ? -16.416 -0.576  2.725   1.000 13.654 0 16  PHE AAA CB  1 ? 
ATOM   154 C  CG  . PHE A 1 24  ? -16.013 -0.212  1.329   1.000 13.536 0 16  PHE AAA CG  1 ? 
ATOM   155 C  CD1 . PHE A 1 24  ? -16.795 0.689   0.600   1.000 14.949 0 16  PHE AAA CD1 1 ? 
ATOM   156 C  CD2 . PHE A 1 24  ? -14.823 -0.643  0.770   1.000 15.270 0 16  PHE AAA CD2 1 ? 
ATOM   157 C  CE1 . PHE A 1 24  ? -16.430 1.088   -0.666  1.000 15.955 0 16  PHE AAA CE1 1 ? 
ATOM   158 C  CE2 . PHE A 1 24  ? -14.475 -0.199  -0.496  1.000 15.215 0 16  PHE AAA CE2 1 ? 
ATOM   159 C  CZ  . PHE A 1 24  ? -15.262 0.656   -1.188  1.000 16.234 0 16  PHE AAA CZ  1 ? 
ATOM   160 N  N   . GLN A 1 25  ? -13.897 -0.675  4.543   1.000 12.265 0 17  GLN AAA N   1 ? 
ATOM   161 C  CA  . GLN A 1 25  ? -12.453 -0.903  4.557   1.000 12.265 0 17  GLN AAA CA  1 ? 
ATOM   162 C  C   . GLN A 1 25  ? -12.047 -1.629  3.274   1.000 12.602 0 17  GLN AAA C   1 ? 
ATOM   163 O  O   . GLN A 1 25  ? -12.658 -2.648  2.886   1.000 15.462 0 17  GLN AAA O   1 ? 
ATOM   164 C  CB  . GLN A 1 25  ? -12.056 -1.703  5.786   1.000 13.225 0 17  GLN AAA CB  1 ? 
ATOM   165 C  CG  . GLN A 1 25  ? -12.332 -0.970  7.118   1.000 13.646 0 17  GLN AAA CG  1 ? 
ATOM   166 C  CD  . GLN A 1 25  ? -11.614 0.345   7.243   1.000 13.473 0 17  GLN AAA CD  1 ? 
ATOM   167 O  OE1 . GLN A 1 25  ? -12.227 1.446   7.213   1.000 15.160 0 17  GLN AAA OE1 1 ? 
ATOM   168 N  NE2 . GLN A 1 25  ? -10.321 0.329   7.303   1.000 13.910 0 17  GLN AAA NE2 1 ? 
ATOM   169 N  N   . CYS A 1 26  ? -10.982 -1.181  2.673   1.000 12.520 0 18  CYS AAA N   1 ? 
ATOM   170 C  CA  . CYS A 1 26  ? -10.415 -1.778  1.449   1.000 12.430 0 18  CYS AAA CA  1 ? 
ATOM   171 C  C   . CYS A 1 26  ? -9.019  -2.235  1.758   1.000 12.770 0 18  CYS AAA C   1 ? 
ATOM   172 O  O   . CYS A 1 26  ? -8.156  -1.424  2.080   1.000 12.962 0 18  CYS AAA O   1 ? 
ATOM   173 C  CB  . CYS A 1 26  ? -10.381 -0.753  0.338   1.000 12.607 0 18  CYS AAA CB  1 ? 
ATOM   174 S  SG  . CYS A 1 26  ? -9.826  -1.390  -1.261  1.000 12.549 0 18  CYS AAA SG  1 ? 
ATOM   175 N  N   . PRO A 1 27  ? -8.721  -3.530  1.583   1.000 13.852 0 19  PRO AAA N   1 ? 
ATOM   176 C  CA  . PRO A 1 27  ? -7.353  -3.980  1.716   1.000 14.199 0 19  PRO AAA CA  1 ? 
ATOM   177 C  C   . PRO A 1 27  ? -6.444  -3.176  0.772   1.000 14.533 0 19  PRO AAA C   1 ? 
ATOM   178 O  O   . PRO A 1 27  ? -6.812  -2.815  -0.335  1.000 13.549 0 19  PRO AAA O   1 ? 
ATOM   179 C  CB  . PRO A 1 27  ? -7.419  -5.452  1.321   1.000 16.739 0 19  PRO AAA CB  1 ? 
ATOM   180 C  CG  . PRO A 1 27  ? -8.833  -5.861  1.639   1.000 16.715 0 19  PRO AAA CG  1 ? 
ATOM   181 C  CD  . PRO A 1 27  ? -9.644  -4.654  1.270   1.000 14.728 0 19  PRO AAA CD  1 ? 
ATOM   182 N  N   . ASP A 1 28  ? -5.187  -3.012  1.187   1.000 14.586 0 20  ASP AAA N   1 ? 
ATOM   183 C  CA  . ASP A 1 28  ? -4.236  -2.241  0.375   1.000 15.002 0 20  ASP AAA CA  1 ? 
ATOM   184 C  C   . ASP A 1 28  ? -3.796  -2.970  -0.907  1.000 13.994 0 20  ASP AAA C   1 ? 
ATOM   185 O  O   . ASP A 1 28  ? -3.129  -2.346  -1.735  1.000 15.097 0 20  ASP AAA O   1 ? 
ATOM   186 C  CB  . ASP A 1 28  ? -3.060  -1.789  1.231   1.000 15.836 0 20  ASP AAA CB  1 ? 
ATOM   187 C  CG  . ASP A 1 28  ? -2.084  -2.857  1.628   1.000 19.068 0 20  ASP AAA CG  1 ? 
ATOM   188 O  OD1 . ASP A 1 28  ? -2.292  -4.059  1.265   1.000 19.121 0 20  ASP AAA OD1 1 ? 
ATOM   189 O  OD2 . ASP A 1 28  ? -1.199  -2.474  2.421   1.000 23.437 0 20  ASP AAA OD2 1 ? 
ATOM   190 N  N   . ASP A 1 29  ? -4.232  -4.220  -1.075  1.000 14.441 0 21  ASP AAA N   1 ? 
ATOM   191 C  CA  . ASP A 1 29  ? -3.984  -5.028  -2.266  1.000 15.010 0 21  ASP AAA CA  1 ? 
ATOM   192 C  C   . ASP A 1 29  ? -5.264  -5.469  -2.958  1.000 14.515 0 21  ASP AAA C   1 ? 
ATOM   193 O  O   . ASP A 1 29  ? -5.205  -6.420  -3.756  1.000 16.062 0 21  ASP AAA O   1 ? 
ATOM   194 C  CB  . ASP A 1 29  ? -3.080  -6.226  -1.897  1.000 16.955 0 21  ASP AAA CB  1 ? 
ATOM   195 C  CG  . ASP A 1 29  ? -3.747  -7.205  -0.951  1.000 18.092 0 21  ASP AAA CG  1 ? 
ATOM   196 O  OD1 . ASP A 1 29  ? -4.855  -6.942  -0.441  1.000 17.386 0 21  ASP AAA OD1 1 ? 
ATOM   197 O  OD2 . ASP A 1 29  ? -3.064  -8.214  -0.655  1.000 23.392 0 21  ASP AAA OD2 1 ? 
ATOM   198 N  N   . VAL A 1 30  ? -6.318  -4.729  -2.762  1.000 13.767 0 22  VAL AAA N   1 ? 
ATOM   199 C  CA  . VAL A 1 30  ? -7.601  -4.969  -3.484  1.000 13.433 0 22  VAL AAA CA  1 ? 
ATOM   200 C  C   . VAL A 1 30  ? -7.999  -3.656  -4.131  1.000 12.304 0 22  VAL AAA C   1 ? 
ATOM   201 O  O   . VAL A 1 30  ? -7.939  -2.586  -3.506  1.000 12.709 0 22  VAL AAA O   1 ? 
ATOM   202 C  CB  . VAL A 1 30  ? -8.714  -5.475  -2.538  1.000 14.975 0 22  VAL AAA CB  1 ? 
ATOM   203 C  CG1 . VAL A 1 30  ? -10.089 -5.540  -3.229  1.000 16.212 0 22  VAL AAA CG1 1 ? 
ATOM   204 C  CG2 . VAL A 1 30  ? -8.309  -6.856  -1.995  1.000 15.370 0 22  VAL AAA CG2 1 ? 
ATOM   205 N  N   . TYR A 1 31  ? -8.422  -3.728  -5.393  1.000 11.694 0 23  TYR AAA N   1 ? 
ATOM   206 C  CA  . TYR A 1 31  ? -8.855  -2.510  -6.101  1.000 11.225 0 23  TYR AAA CA  1 ? 
ATOM   207 C  C   . TYR A 1 31  ? -10.106 -1.940  -5.460  1.000 11.167 0 23  TYR AAA C   1 ? 
ATOM   208 O  O   . TYR A 1 31  ? -10.977 -2.658  -4.951  1.000 12.301 0 23  TYR AAA O   1 ? 
ATOM   209 C  CB  . TYR A 1 31  ? -9.147  -2.815  -7.555  1.000 11.757 0 23  TYR AAA CB  1 ? 
ATOM   210 C  CG  . TYR A 1 31  ? -7.980  -3.255  -8.387  1.000 11.380 0 23  TYR AAA CG  1 ? 
ATOM   211 C  CD1 . TYR A 1 31  ? -6.833  -2.504  -8.464  1.000 11.067 0 23  TYR AAA CD1 1 ? 
ATOM   212 C  CD2 . TYR A 1 31  ? -8.049  -4.386  -9.159  1.000 13.275 0 23  TYR AAA CD2 1 ? 
ATOM   213 C  CE1 . TYR A 1 31  ? -5.759  -2.842  -9.316  1.000 12.057 0 23  TYR AAA CE1 1 ? 
ATOM   214 C  CE2 . TYR A 1 31  ? -7.011  -4.748  -9.993  1.000 13.486 0 23  TYR AAA CE2 1 ? 
ATOM   215 C  CZ  . TYR A 1 31  ? -5.873  -3.998  -10.087 1.000 12.965 0 23  TYR AAA CZ  1 ? 
ATOM   216 O  OH  . TYR A 1 31  ? -4.865  -4.380  -10.914 1.000 15.157 0 23  TYR AAA OH  1 ? 
ATOM   217 N  N   . ILE A 1 32  ? -10.244 -0.612  -5.543  1.000 10.817 0 24  ILE AAA N   1 ? 
ATOM   218 C  CA  . ILE A 1 32  ? -11.460 0.073   -5.011  1.000 10.988 0 24  ILE AAA CA  1 ? 
ATOM   219 C  C   . ILE A 1 32  ? -12.740 -0.609  -5.499  1.000 11.120 0 24  ILE AAA C   1 ? 
ATOM   220 O  O   . ILE A 1 32  ? -13.645 -0.896  -4.711  1.000 11.575 0 24  ILE AAA O   1 ? 
ATOM   221 C  CB  . ILE A 1 32  ? -11.438 1.555   -5.410  1.000 10.657 0 24  ILE AAA CB  1 ? 
ATOM   222 C  CG1 . ILE A 1 32  ? -10.237 2.325   -4.868  1.000 11.341 0 24  ILE AAA CG1 1 ? 
ATOM   223 C  CG2 . ILE A 1 32  ? -12.776 2.221   -5.053  1.000 11.462 0 24  ILE AAA CG2 1 ? 
ATOM   224 C  CD1 . ILE A 1 32  ? -10.251 2.485   -3.333  1.000 12.778 0 24  ILE AAA CD1 1 ? 
ATOM   225 N  N   . LEU A 1 33  ? -12.846 -0.845  -6.808  1.000 10.714 0 25  LEU AAA N   1 ? 
ATOM   226 C  CA  . LEU A 1 33  ? -14.091 -1.415  -7.366  1.000 11.251 0 25  LEU AAA CA  1 ? 
ATOM   227 C  C   . LEU A 1 33  ? -14.393 -2.752  -6.732  1.000 12.323 0 25  LEU AAA C   1 ? 
ATOM   228 O  O   . LEU A 1 33  ? -15.557 -3.044  -6.388  1.000 13.102 0 25  LEU AAA O   1 ? 
ATOM   229 C  CB  . LEU A 1 33  ? -13.957 -1.545  -8.896  1.000 11.522 0 25  LEU AAA CB  1 ? 
ATOM   230 C  CG  . LEU A 1 33  ? -15.132 -2.237  -9.594  1.000 12.088 0 25  LEU AAA CG  1 ? 
ATOM   231 C  CD1 . LEU A 1 33  ? -16.413 -1.482  -9.396  1.000 12.654 0 25  LEU AAA CD1 1 ? 
ATOM   232 C  CD2 . LEU A 1 33  ? -14.812 -2.393  -11.055 1.000 13.091 0 25  LEU AAA CD2 1 ? 
ATOM   233 N  N   . ASP A 1 34  ? -13.388 -3.623  -6.689  1.000 12.444 0 26  ASP AAA N   1 ? 
ATOM   234 C  CA  A ASP A 1 34  ? -13.536 -5.018  -6.217  0.500 13.946 0 26  ASP AAA CA  1 ? 
ATOM   235 C  CA  B ASP A 1 34  ? -13.651 -4.996  -6.243  0.500 13.507 0 26  ASP AAA CA  1 ? 
ATOM   236 C  C   . ASP A 1 34  ? -14.047 -4.973  -4.780  1.000 14.178 0 26  ASP AAA C   1 ? 
ATOM   237 O  O   . ASP A 1 34  ? -14.943 -5.723  -4.398  1.000 15.141 0 26  ASP AAA O   1 ? 
ATOM   238 C  CB  A ASP A 1 34  ? -12.202 -5.793  -6.291  0.500 14.060 0 26  ASP AAA CB  1 ? 
ATOM   239 C  CB  B ASP A 1 34  ? -12.423 -5.871  -6.468  0.500 13.636 0 26  ASP AAA CB  1 ? 
ATOM   240 C  CG  A ASP A 1 34  ? -11.606 -5.948  -7.678  0.500 15.541 0 26  ASP AAA CG  1 ? 
ATOM   241 C  CG  B ASP A 1 34  ? -12.118 -6.015  -7.933  0.500 13.041 0 26  ASP AAA CG  1 ? 
ATOM   242 O  OD1 A ASP A 1 34  ? -11.969 -5.194  -8.590  0.500 18.076 0 26  ASP AAA OD1 1 ? 
ATOM   243 O  OD1 B ASP A 1 34  ? -13.028 -6.109  -8.748  0.500 21.787 0 26  ASP AAA OD1 1 ? 
ATOM   244 O  OD2 A ASP A 1 34  ? -10.684 -6.790  -7.842  0.500 18.589 0 26  ASP AAA OD2 1 ? 
ATOM   245 O  OD2 B ASP A 1 34  ? -10.958 -6.179  -8.237  0.500 15.686 0 26  ASP AAA OD2 1 ? 
ATOM   246 N  N   . ALA A 1 35  ? -13.446 -4.125  -3.963  1.000 13.154 0 27  ALA AAA N   1 ? 
ATOM   247 C  CA  . ALA A 1 35  ? -13.846 -4.068  -2.526  1.000 15.054 0 27  ALA AAA CA  1 ? 
ATOM   248 C  C   . ALA A 1 35  ? -15.227 -3.485  -2.407  1.000 13.844 0 27  ALA AAA C   1 ? 
ATOM   249 O  O   . ALA A 1 35  ? -16.000 -4.002  -1.546  1.000 16.339 0 27  ALA AAA O   1 ? 
ATOM   250 C  CB  . ALA A 1 35  ? -12.864 -3.211  -1.787  1.000 15.404 0 27  ALA AAA CB  1 ? 
ATOM   251 N  N   . ALA A 1 36  ? -15.614 -2.514  -3.206  1.000 13.346 0 28  ALA AAA N   1 ? 
ATOM   252 C  CA  . ALA A 1 36  ? -16.963 -1.957  -3.128  1.000 13.491 0 28  ALA AAA CA  1 ? 
ATOM   253 C  C   . ALA A 1 36  ? -17.963 -3.066  -3.489  1.000 15.249 0 28  ALA AAA C   1 ? 
ATOM   254 O  O   . ALA A 1 36  ? -18.992 -3.207  -2.801  1.000 15.939 0 28  ALA AAA O   1 ? 
ATOM   255 C  CB  . ALA A 1 36  ? -17.106 -0.803  -4.097  1.000 13.070 0 28  ALA AAA CB  1 ? 
ATOM   256 N  N   . GLU A 1 37  ? -17.689 -3.835  -4.503  1.000 14.473 0 29  GLU AAA N   1 ? 
ATOM   257 C  CA  . GLU A 1 37  ? -18.633 -4.865  -4.998  1.000 16.210 0 29  GLU AAA CA  1 ? 
ATOM   258 C  C   . GLU A 1 37  ? -18.825 -5.898  -3.937  1.000 17.965 0 29  GLU AAA C   1 ? 
ATOM   259 O  O   . GLU A 1 37  ? -19.940 -6.433  -3.741  1.000 18.915 0 29  GLU AAA O   1 ? 
ATOM   260 C  CB  . GLU A 1 37  ? -18.121 -5.437  -6.310  1.000 16.573 0 29  GLU AAA CB  1 ? 
ATOM   261 C  CG  . GLU A 1 37  ? -18.380 -4.516  -7.475  1.000 17.052 0 29  GLU AAA CG  1 ? 
ATOM   262 C  CD  . GLU A 1 37  ? -17.766 -5.028  -8.778  1.000 17.405 0 29  GLU AAA CD  1 ? 
ATOM   263 O  OE1 . GLU A 1 37  ? -16.973 -5.964  -8.628  1.000 25.111 0 29  GLU AAA OE1 1 ? 
ATOM   264 O  OE2 . GLU A 1 37  ? -18.179 -4.565  -9.862  1.000 19.144 0 29  GLU AAA OE2 1 ? 
ATOM   265 N  N   . GLU A 1 38  ? -17.759 -6.289  -3.270  1.000 15.647 0 30  GLU AAA N   1 ? 
ATOM   266 C  CA  . GLU A 1 38  ? -17.879 -7.286  -2.176  1.000 20.874 0 30  GLU AAA CA  1 ? 
ATOM   267 C  C   . GLU A 1 38  ? -18.786 -6.781  -1.059  1.000 19.973 0 30  GLU AAA C   1 ? 
ATOM   268 O  O   . GLU A 1 38  ? -19.342 -7.604  -0.351  1.000 22.034 0 30  GLU AAA O   1 ? 
ATOM   269 C  CB  . GLU A 1 38  ? -16.471 -7.690  -1.687  1.000 22.697 0 30  GLU AAA CB  1 ? 
ATOM   270 C  CG  . GLU A 1 38  ? -15.692 -8.667  -2.607  1.000 36.136 0 30  GLU AAA CG  1 ? 
ATOM   271 C  CD  . GLU A 1 38  ? -14.160 -8.585  -2.823  1.000 44.484 0 30  GLU AAA CD  1 ? 
ATOM   272 O  OE1 . GLU A 1 38  ? -13.392 -8.561  -1.820  1.000 56.717 0 30  GLU AAA OE1 1 ? 
ATOM   273 O  OE2 . GLU A 1 38  ? -13.690 -8.571  -4.047  1.000 46.592 0 30  GLU AAA OE2 1 ? 
ATOM   274 N  N   . GLU A 1 39  ? -18.862 -5.486  -0.853  1.000 18.363 0 31  GLU AAA N   1 ? 
ATOM   275 C  CA  . GLU A 1 39  ? -19.790 -4.886  0.126   1.000 18.926 0 31  GLU AAA CA  1 ? 
ATOM   276 C  C   . GLU A 1 39  ? -21.174 -4.624  -0.469  1.000 20.079 0 31  GLU AAA C   1 ? 
ATOM   277 O  O   . GLU A 1 39  ? -21.984 -4.018  0.241   1.000 23.295 0 31  GLU AAA O   1 ? 
ATOM   278 C  CB  . GLU A 1 39  ? -19.160 -3.592  0.677   1.000 21.445 0 31  GLU AAA CB  1 ? 
ATOM   279 C  CG  . GLU A 1 39  ? -17.860 -3.887  1.446   1.000 21.858 0 31  GLU AAA CG  1 ? 
ATOM   280 C  CD  . GLU A 1 39  ? -17.960 -4.421  2.875   1.000 36.431 0 31  GLU AAA CD  1 ? 
ATOM   281 O  OE1 . GLU A 1 39  ? -18.931 -5.094  3.159   1.000 39.971 0 31  GLU AAA OE1 1 ? 
ATOM   282 O  OE2 . GLU A 1 39  ? -17.036 -4.225  3.703   1.000 35.715 0 31  GLU AAA OE2 1 ? 
ATOM   283 N  N   . GLY A 1 40  ? -21.477 -5.126  -1.654  1.000 19.400 0 32  GLY AAA N   1 ? 
ATOM   284 C  CA  . GLY A 1 40  ? -22.797 -4.954  -2.267  1.000 20.442 0 32  GLY AAA CA  1 ? 
ATOM   285 C  C   . GLY A 1 40  ? -23.059 -3.612  -2.866  1.000 20.555 0 32  GLY AAA C   1 ? 
ATOM   286 O  O   . GLY A 1 40  ? -24.193 -3.334  -3.181  1.000 23.716 0 32  GLY AAA O   1 ? 
ATOM   287 N  N   . ILE A 1 41  ? -22.004 -2.811  -3.145  1.000 16.681 0 33  ILE AAA N   1 ? 
ATOM   288 C  CA  . ILE A 1 41  ? -22.217 -1.502  -3.802  1.000 16.389 0 33  ILE AAA CA  1 ? 
ATOM   289 C  C   . ILE A 1 41  ? -22.131 -1.711  -5.300  1.000 15.341 0 33  ILE AAA C   1 ? 
ATOM   290 O  O   . ILE A 1 41  ? -21.134 -2.340  -5.763  1.000 18.602 0 33  ILE AAA O   1 ? 
ATOM   291 C  CB  . ILE A 1 41  ? -21.157 -0.544  -3.226  1.000 16.055 0 33  ILE AAA CB  1 ? 
ATOM   292 C  CG1 . ILE A 1 41  ? -21.269 -0.392  -1.710  1.000 18.315 0 33  ILE AAA CG1 1 ? 
ATOM   293 C  CG2 . ILE A 1 41  ? -21.251 0.776   -3.955  1.000 17.539 0 33  ILE AAA CG2 1 ? 
ATOM   294 C  CD1 . ILE A 1 41  ? -19.966 0.068   -1.081  1.000 18.873 0 33  ILE AAA CD1 1 ? 
ATOM   295 N  N   . ASP A 1 42  ? -23.047 -1.174  -6.052  1.000 16.118 0 34  ASP AAA N   1 ? 
ATOM   296 C  CA  . ASP A 1 42  ? -23.038 -1.219  -7.511  1.000 15.876 0 34  ASP AAA CA  1 ? 
ATOM   297 C  C   . ASP A 1 42  ? -22.391 0.021   -8.083  1.000 15.499 0 34  ASP AAA C   1 ? 
ATOM   298 O  O   . ASP A 1 42  ? -22.909 1.115   -7.899  1.000 16.839 0 34  ASP AAA O   1 ? 
ATOM   299 C  CB  . ASP A 1 42  ? -24.464 -1.381  -8.031  1.000 18.842 0 34  ASP AAA CB  1 ? 
ATOM   300 C  CG  . ASP A 1 42  ? -25.121 -2.685  -7.697  1.000 23.742 0 34  ASP AAA CG  1 ? 
ATOM   301 O  OD1 . ASP A 1 42  ? -24.447 -3.711  -7.738  1.000 26.043 0 34  ASP AAA OD1 1 ? 
ATOM   302 O  OD2 . ASP A 1 42  ? -26.318 -2.659  -7.486  1.000 24.761 0 34  ASP AAA OD2 1 ? 
ATOM   303 N  N   . LEU A 1 43  ? -21.221 -0.181  -8.696  1.000 14.723 0 35  LEU AAA N   1 ? 
ATOM   304 C  CA  . LEU A 1 43  ? -20.466 0.890   -9.345  1.000 14.539 0 35  LEU AAA CA  1 ? 
ATOM   305 C  C   . LEU A 1 43  ? -20.341 0.598   -10.823 1.000 12.209 0 35  LEU AAA C   1 ? 
ATOM   306 O  O   . LEU A 1 43  ? -20.339 -0.587  -11.225 1.000 15.439 0 35  LEU AAA O   1 ? 
ATOM   307 C  CB  . LEU A 1 43  ? -19.076 1.003   -8.733  1.000 13.610 0 35  LEU AAA CB  1 ? 
ATOM   308 C  CG  . LEU A 1 43  ? -18.979 1.364   -7.265  1.000 13.167 0 35  LEU AAA CG  1 ? 
ATOM   309 C  CD1 . LEU A 1 43  ? -17.511 1.466   -6.872  1.000 13.931 0 35  LEU AAA CD1 1 ? 
ATOM   310 C  CD2 . LEU A 1 43  ? -19.752 2.607   -6.920  1.000 13.504 0 35  LEU AAA CD2 1 ? 
ATOM   311 N  N   . PRO A 1 44  ? -20.226 1.585   -11.685 1.000 13.854 0 36  PRO AAA N   1 ? 
ATOM   312 C  CA  . PRO A 1 44  ? -20.149 1.324   -13.088 1.000 14.207 0 36  PRO AAA CA  1 ? 
ATOM   313 C  C   . PRO A 1 44  ? -18.786 0.735   -13.487 1.000 12.957 0 36  PRO AAA C   1 ? 
ATOM   314 O  O   . PRO A 1 44  ? -17.726 1.034   -12.895 1.000 12.667 0 36  PRO AAA O   1 ? 
ATOM   315 C  CB  . PRO A 1 44  ? -20.306 2.722   -13.727 1.000 15.094 0 36  PRO AAA CB  1 ? 
ATOM   316 C  CG  . PRO A 1 44  ? -19.859 3.665   -12.677 1.000 15.141 0 36  PRO AAA CG  1 ? 
ATOM   317 C  CD  . PRO A 1 44  ? -20.292 2.992   -11.395 1.000 14.646 0 36  PRO AAA CD  1 ? 
ATOM   318 N  N   . TYR A 1 45  ? -18.785 -0.081  -14.524 1.000 13.628 0 37  TYR AAA N   1 ? 
ATOM   319 C  CA  . TYR A 1 45  ? -17.567 -0.666  -15.103 1.000 13.246 0 37  TYR AAA CA  1 ? 
ATOM   320 C  C   . TYR A 1 45  ? -17.906 -1.273  -16.439 1.000 14.028 0 37  TYR AAA C   1 ? 
ATOM   321 O  O   . TYR A 1 45  ? -19.062 -1.544  -16.761 1.000 15.826 0 37  TYR AAA O   1 ? 
ATOM   322 C  CB  . TYR A 1 45  ? -17.019 -1.718  -14.173 1.000 13.867 0 37  TYR AAA CB  1 ? 
ATOM   323 C  CG  . TYR A 1 45  ? -17.871 -2.936  -14.041 1.000 14.236 0 37  TYR AAA CG  1 ? 
ATOM   324 C  CD1 . TYR A 1 45  ? -17.831 -3.982  -14.924 1.000 16.355 0 37  TYR AAA CD1 1 ? 
ATOM   325 C  CD2 . TYR A 1 45  ? -18.717 -3.032  -12.975 1.000 17.931 0 37  TYR AAA CD2 1 ? 
ATOM   326 C  CE1 . TYR A 1 45  ? -18.655 -5.079  -14.821 1.000 17.649 0 37  TYR AAA CE1 1 ? 
ATOM   327 C  CE2 . TYR A 1 45  ? -19.561 -4.114  -12.836 1.000 19.144 0 37  TYR AAA CE2 1 ? 
ATOM   328 C  CZ  . TYR A 1 45  ? -19.508 -5.151  -13.743 1.000 19.176 0 37  TYR AAA CZ  1 ? 
ATOM   329 O  OH  . TYR A 1 45  ? -20.366 -6.224  -13.560 1.000 24.240 0 37  TYR AAA OH  1 ? 
ATOM   330 N  N   . SER A 1 46  ? -16.855 -1.597  -17.168 1.000 13.009 0 38  SER AAA N   1 ? 
ATOM   331 C  CA  A SER A 1 46  ? -17.005 -2.471  -18.359 0.500 15.610 0 38  SER AAA CA  1 ? 
ATOM   332 C  CA  B SER A 1 46  ? -16.946 -2.336  -18.457 0.500 14.410 0 38  SER AAA CA  1 ? 
ATOM   333 C  C   . SER A 1 46  ? -15.703 -3.238  -18.557 1.000 14.804 0 38  SER AAA C   1 ? 
ATOM   334 O  O   . SER A 1 46  ? -15.760 -4.445  -18.278 1.000 15.594 0 38  SER AAA O   1 ? 
ATOM   335 C  CB  A SER A 1 46  ? -17.454 -1.712  -19.580 0.500 15.655 0 38  SER AAA CB  1 ? 
ATOM   336 C  CB  B SER A 1 46  ? -17.047 -1.376  -19.627 0.500 13.799 0 38  SER AAA CB  1 ? 
ATOM   337 O  OG  A SER A 1 46  ? -16.491 -0.776  -20.036 0.500 15.791 0 38  SER AAA OG  1 ? 
ATOM   338 O  OG  B SER A 1 46  ? -17.234 -2.135  -20.806 0.500 16.599 0 38  SER AAA OG  1 ? 
ATOM   339 N  N   . CYS A 1 47  ? -14.592 -2.660  -18.961 1.000 13.436 0 39  CYS AAA N   1 ? 
ATOM   340 C  CA  . CYS A 1 47  ? -13.390 -3.446  -19.291 1.000 14.083 0 39  CYS AAA CA  1 ? 
ATOM   341 C  C   . CYS A 1 47  ? -12.784 -4.137  -18.057 1.000 12.862 0 39  CYS AAA C   1 ? 
ATOM   342 O  O   . CYS A 1 47  ? -12.131 -5.206  -18.229 1.000 14.028 0 39  CYS AAA O   1 ? 
ATOM   343 C  CB  . CYS A 1 47  ? -12.401 -2.607  -20.071 1.000 13.365 0 39  CYS AAA CB  1 ? 
ATOM   344 S  SG  . CYS A 1 47  ? -11.385 -1.479  -19.068 1.000 12.083 0 39  CYS AAA SG  1 ? 
ATOM   345 N  N   . ARG A 1 48  ? -12.833 -3.521  -16.894 1.000 12.191 0 40  ARG AAA N   1 ? 
ATOM   346 C  CA  . ARG A 1 48  ? -12.134 -3.939  -15.669 1.000 12.862 0 40  ARG AAA CA  1 ? 
ATOM   347 C  C   . ARG A 1 48  ? -10.623 -4.050  -15.822 1.000 12.446 0 40  ARG AAA C   1 ? 
ATOM   348 O  O   . ARG A 1 48  ? -9.996  -4.694  -14.994 1.000 13.973 0 40  ARG AAA O   1 ? 
ATOM   349 C  CB  . ARG A 1 48  ? -12.738 -5.202  -15.096 1.000 14.468 0 40  ARG AAA CB  1 ? 
ATOM   350 C  CG  . ARG A 1 48  ? -14.230 -5.045  -14.889 1.000 15.141 0 40  ARG AAA CG  1 ? 
ATOM   351 C  CD  . ARG A 1 48  ? -14.880 -6.246  -14.277 1.000 17.615 0 40  ARG AAA CD  1 ? 
ATOM   352 N  NE  . ARG A 1 48  ? -14.537 -6.394  -12.863 1.000 18.429 0 40  ARG AAA NE  1 ? 
ATOM   353 C  CZ  . ARG A 1 48  ? -15.313 -6.015  -11.813 1.000 19.768 0 40  ARG AAA CZ  1 ? 
ATOM   354 N  NH1 . ARG A 1 48  ? -16.493 -5.498  -12.004 1.000 20.287 0 40  ARG AAA NH1 1 ? 
ATOM   355 N  NH2 . ARG A 1 48  ? -14.834 -6.128  -10.595 1.000 21.887 0 40  ARG AAA NH2 1 ? 
ATOM   356 N  N   . ALA A 1 49  ? -10.041 -3.374  -16.789 1.000 11.688 0 41  ALA AAA N   1 ? 
ATOM   357 C  CA  . ALA A 1 49  ? -8.629  -3.562  -17.152 1.000 11.888 0 41  ALA AAA CA  1 ? 
ATOM   358 C  C   . ALA A 1 49  ? -7.872  -2.260  -17.176 1.000 11.822 0 41  ALA AAA C   1 ? 
ATOM   359 O  O   . ALA A 1 49  ? -6.717  -2.226  -17.600 1.000 14.573 0 41  ALA AAA O   1 ? 
ATOM   360 C  CB  . ALA A 1 49  ? -8.532  -4.234  -18.529 1.000 13.954 0 41  ALA AAA CB  1 ? 
ATOM   361 N  N   . GLY A 1 50  ? -8.483  -1.151  -16.752 1.000 10.746 0 42  GLY AAA N   1 ? 
ATOM   362 C  CA  . GLY A 1 50  ? -7.768  0.127   -16.677 1.000 10.378 0 42  GLY AAA CA  1 ? 
ATOM   363 C  C   . GLY A 1 50  ? -7.695  0.873   -17.977 1.000 10.622 0 42  GLY AAA C   1 ? 
ATOM   364 O  O   . GLY A 1 50  ? -6.947  1.838   -18.052 1.000 11.072 0 42  GLY AAA O   1 ? 
ATOM   365 N  N   . SER A 1 51  ? -8.450  0.453   -19.009 1.000 10.864 0 43  SER AAA N   1 ? 
ATOM   366 C  CA  . SER A 1 51  ? -8.340  0.947   -20.365 1.000 11.172 0 43  SER AAA CA  1 ? 
ATOM   367 C  C   . SER A 1 51  ? -9.618  1.531   -20.917 1.000 11.988 0 43  SER AAA C   1 ? 
ATOM   368 O  O   . SER A 1 51  ? -9.813  1.527   -22.146 1.000 13.696 0 43  SER AAA O   1 ? 
ATOM   369 C  CB  . SER A 1 51  ? -7.759  -0.139  -21.248 1.000 11.812 0 43  SER AAA CB  1 ? 
ATOM   370 O  OG  . SER A 1 51  ? -8.450  -1.363  -21.107 1.000 12.041 0 43  SER AAA OG  1 ? 
ATOM   371 N  N   . CYS A 1 52  ? -10.508 2.051   -20.076 1.000 11.491 0 44  CYS AAA N   1 ? 
ATOM   372 C  CA  . CYS A 1 52  ? -11.729 2.676   -20.562 1.000 11.891 0 44  CYS AAA CA  1 ? 
ATOM   373 C  C   . CYS A 1 52  ? -12.177 3.729   -19.557 1.000 11.404 0 44  CYS AAA C   1 ? 
ATOM   374 O  O   . CYS A 1 52  ? -11.554 3.929   -18.516 1.000 12.162 0 44  CYS AAA O   1 ? 
ATOM   375 C  CB  . CYS A 1 52  ? -12.817 1.628   -20.883 1.000 12.880 0 44  CYS AAA CB  1 ? 
ATOM   376 S  SG  . CYS A 1 52  ? -13.878 1.098   -19.532 1.000 12.633 0 44  CYS AAA SG  1 ? 
ATOM   377 N  N   . SER A 1 53  ? -13.298 4.381   -19.861 1.000 12.317 0 45  SER AAA N   1 ? 
ATOM   378 C  CA  . SER A 1 53  ? -13.822 5.461   -19.035 1.000 12.507 0 45  SER AAA CA  1 ? 
ATOM   379 C  C   . SER A 1 53  ? -14.921 5.003   -18.072 1.000 12.430 0 45  SER AAA C   1 ? 
ATOM   380 O  O   . SER A 1 53  ? -15.372 5.829   -17.261 1.000 13.123 0 45  SER AAA O   1 ? 
ATOM   381 C  CB  . SER A 1 53  ? -14.286 6.595   -19.896 1.000 14.628 0 45  SER AAA CB  1 ? 
ATOM   382 O  OG  . SER A 1 53  ? -15.288 6.159   -20.828 1.000 15.894 0 45  SER AAA OG  1 ? 
ATOM   383 N  N   . SER A 1 54  ? -15.387 3.765   -18.138 1.000 12.649 0 46  SER AAA N   1 ? 
ATOM   384 C  CA  A SER A 1 54  ? -16.653 3.392   -17.481 0.500 13.491 0 46  SER AAA CA  1 ? 
ATOM   385 C  CA  B SER A 1 54  ? -16.658 3.435   -17.487 0.500 13.009 0 46  SER AAA CA  1 ? 
ATOM   386 C  C   . SER A 1 54  ? -16.605 3.615   -15.970 1.000 12.554 0 46  SER AAA C   1 ? 
ATOM   387 O  O   . SER A 1 54  ? -17.630 4.053   -15.385 1.000 13.002 0 46  SER AAA O   1 ? 
ATOM   388 C  CB  A SER A 1 54  ? -16.964 1.927   -17.759 0.500 14.762 0 46  SER AAA CB  1 ? 
ATOM   389 C  CB  B SER A 1 54  ? -16.993 2.016   -17.837 0.500 13.765 0 46  SER AAA CB  1 ? 
ATOM   390 O  OG  A SER A 1 54  ? -17.270 1.680   -19.120 0.500 15.981 0 46  SER AAA OG  1 ? 
ATOM   391 O  OG  B SER A 1 54  ? -18.087 1.539   -17.058 0.500 14.825 0 46  SER AAA OG  1 ? 
ATOM   392 N  N   . CYS A 1 55  ? -15.524 3.235   -15.331 1.000 11.014 0 47  CYS AAA N   1 ? 
ATOM   393 C  CA  . CYS A 1 55  ? -15.433 3.169   -13.879 1.000 10.709 0 47  CYS AAA CA  1 ? 
ATOM   394 C  C   . CYS A 1 55  ? -14.844 4.480   -13.303 1.000 10.301 0 47  CYS AAA C   1 ? 
ATOM   395 O  O   . CYS A 1 55  ? -14.416 4.507   -12.115 1.000 10.212 0 47  CYS AAA O   1 ? 
ATOM   396 C  CB  . CYS A 1 55  ? -14.606 1.995   -13.461 1.000 10.562 0 47  CYS AAA CB  1 ? 
ATOM   397 S  SG  . CYS A 1 55  ? -12.847 2.238   -13.905 1.000 10.214 0 47  CYS AAA SG  1 ? 
ATOM   398 N  N   . ALA A 1 56  ? -14.820 5.529   -14.073 1.000 10.685 0 48  ALA AAA N   1 ? 
ATOM   399 C  CA  . ALA A 1 56  ? -14.129 6.753   -13.656 1.000 10.741 0 48  ALA AAA CA  1 ? 
ATOM   400 C  C   . ALA A 1 56  ? -14.790 7.335   -12.409 1.000 10.801 0 48  ALA AAA C   1 ? 
ATOM   401 O  O   . ALA A 1 56  ? -16.025 7.379   -12.258 1.000 11.562 0 48  ALA AAA O   1 ? 
ATOM   402 C  CB  . ALA A 1 56  ? -14.163 7.791   -14.775 1.000 12.796 0 48  ALA AAA CB  1 ? 
ATOM   403 N  N   . GLY A 1 57  ? -13.942 7.875   -11.561 1.000 10.201 0 49  GLY AAA N   1 ? 
ATOM   404 C  CA  . GLY A 1 57  ? -14.319 8.666   -10.384 1.000 10.488 0 49  GLY AAA CA  1 ? 
ATOM   405 C  C   . GLY A 1 57  ? -13.358 9.819   -10.208 1.000 9.772  0 49  GLY AAA C   1 ? 
ATOM   406 O  O   . GLY A 1 57  ? -12.386 9.940   -10.941 1.000 10.509 0 49  GLY AAA O   1 ? 
ATOM   407 N  N   . LYS A 1 58  ? -13.660 10.651  -9.202  1.000 10.072 0 50  LYS AAA N   1 ? 
ATOM   408 C  CA  . LYS A 1 58  ? -12.799 11.770  -8.840  1.000 10.522 0 50  LYS AAA CA  1 ? 
ATOM   409 C  C   . LYS A 1 58  ? -12.348 11.600  -7.409  1.000 10.014 0 50  LYS AAA C   1 ? 
ATOM   410 O  O   . LYS A 1 58  ? -13.134 11.442  -6.491  1.000 10.809 0 50  LYS AAA O   1 ? 
ATOM   411 C  CB  . LYS A 1 58  ? -13.548 13.094  -9.034  1.000 13.059 0 50  LYS AAA CB  1 ? 
ATOM   412 C  CG  . LYS A 1 58  ? -13.933 13.409  -10.441 1.000 16.347 0 50  LYS AAA CG  1 ? 
ATOM   413 C  CD  . LYS A 1 58  ? -12.831 13.680  -11.310 1.000 25.411 0 50  LYS AAA CD  1 ? 
ATOM   414 C  CE  . LYS A 1 58  ? -12.335 15.084  -11.164 1.000 34.057 0 50  LYS AAA CE  1 ? 
ATOM   415 N  NZ  . LYS A 1 58  ? -10.902 15.071  -10.869 1.000 40.965 0 50  LYS AAA NZ  1 ? 
ATOM   416 N  N   . LEU A 1 59  ? -11.037 11.629  -7.219  1.000 10.154 0 51  LEU AAA N   1 ? 
ATOM   417 C  CA  . LEU A 1 59  ? -10.425 11.546  -5.904  1.000 9.970  0 51  LEU AAA CA  1 ? 
ATOM   418 C  C   . LEU A 1 59  ? -10.546 12.875  -5.217  1.000 9.980  0 51  LEU AAA C   1 ? 
ATOM   419 O  O   . LEU A 1 59  ? -10.001 13.880  -5.688  1.000 12.678 0 51  LEU AAA O   1 ? 
ATOM   420 C  CB  . LEU A 1 59  ? -8.946  11.148  -6.067  1.000 10.554 0 51  LEU AAA CB  1 ? 
ATOM   421 C  CG  . LEU A 1 59  ? -8.152  11.043  -4.756  1.000 10.817 0 51  LEU AAA CG  1 ? 
ATOM   422 C  CD1 . LEU A 1 59  ? -8.678  9.922   -3.877  1.000 11.270 0 51  LEU AAA CD1 1 ? 
ATOM   423 C  CD2 . LEU A 1 59  ? -6.694  10.794  -5.087  1.000 12.486 0 51  LEU AAA CD2 1 ? 
ATOM   424 N  N   . LYS A 1 60  ? -11.243 12.903  -4.095  1.000 9.270  0 52  LYS AAA N   1 ? 
ATOM   425 C  CA  . LYS A 1 60  ? -11.456 14.124  -3.320  1.000 9.901  0 52  LYS AAA CA  1 ? 
ATOM   426 C  C   . LYS A 1 60  ? -10.460 14.238  -2.176  1.000 9.520  0 52  LYS AAA C   1 ? 
ATOM   427 O  O   . LYS A 1 60  ? -10.039 15.366  -1.870  1.000 11.167 0 52  LYS AAA O   1 ? 
ATOM   428 C  CB  . LYS A 1 60  ? -12.873 14.187  -2.795  1.000 11.341 0 52  LYS AAA CB  1 ? 
ATOM   429 C  CG  . LYS A 1 60  ? -13.943 14.076  -3.916  1.000 15.483 0 52  LYS AAA CG  1 ? 
ATOM   430 C  CD  . LYS A 1 60  ? -13.802 14.901  -5.154  1.000 20.173 0 52  LYS AAA CD  1 ? 
ATOM   431 C  CE  . LYS A 1 60  ? -13.771 16.391  -5.044  1.000 24.979 0 52  LYS AAA CE  1 ? 
ATOM   432 N  NZ  . LYS A 1 60  ? -13.581 16.947  -6.407  1.000 33.586 0 52  LYS AAA NZ  1 ? 
ATOM   433 N  N   . THR A 1 61  ? -10.102 13.141  -1.557  1.000 10.112 0 53  THR AAA N   1 ? 
ATOM   434 C  CA  . THR A 1 61  ? -9.284  13.239  -0.412  1.000 9.978  0 53  THR AAA CA  1 ? 
ATOM   435 C  C   . THR A 1 61  ? -8.427  11.931  -0.337  1.000 9.459  0 53  THR AAA C   1 ? 
ATOM   436 O  O   . THR A 1 61  ? -8.895  10.821  -0.641  1.000 10.333 0 53  THR AAA O   1 ? 
ATOM   437 C  CB  . THR A 1 61  ? -10.159 13.108  0.889   1.000 10.730 0 53  THR AAA CB  1 ? 
ATOM   438 O  OG1 . THR A 1 61  ? -11.218 14.074  0.785   1.000 12.278 0 53  THR AAA OG1 1 ? 
ATOM   439 C  CG2 . THR A 1 61  ? -9.392  13.363  2.187   1.000 12.425 0 53  THR AAA CG2 1 ? 
ATOM   440 N  N   . GLY A 1 62  ? -7.156  12.041  0.040   1.000 9.814  0 54  GLY AAA N   1 ? 
ATOM   441 C  CA  . GLY A 1 62  ? -6.256  10.951  0.218   1.000 10.512 0 54  GLY AAA CA  1 ? 
ATOM   442 C  C   . GLY A 1 62  ? -5.452  10.631  -1.019  1.000 10.285 0 54  GLY AAA C   1 ? 
ATOM   443 O  O   . GLY A 1 62  ? -5.367  11.438  -1.948  1.000 11.157 0 54  GLY AAA O   1 ? 
ATOM   444 N  N   . SER A 1 63  ? -4.844  9.444   -1.045  1.000 10.612 0 55  SER AAA N   1 ? 
ATOM   445 C  CA  . SER A 1 63  ? -3.869  9.035   -2.047  1.000 11.343 0 55  SER AAA CA  1 ? 
ATOM   446 C  C   . SER A 1 63  ? -4.154  7.630   -2.563  1.000 10.325 0 55  SER AAA C   1 ? 
ATOM   447 O  O   . SER A 1 63  ? -4.527  6.741   -1.790  1.000 10.949 0 55  SER AAA O   1 ? 
ATOM   448 C  CB  . SER A 1 63  ? -2.466  9.123   -1.437  1.000 13.391 0 55  SER AAA CB  1 ? 
ATOM   449 O  OG  . SER A 1 63  ? -2.167  10.416  -1.020  1.000 18.407 0 55  SER AAA OG  1 ? 
ATOM   450 N  N   . LEU A 1 64  ? -3.898  7.453   -3.851  1.000 10.557 0 56  LEU AAA N   1 ? 
ATOM   451 C  CA  . LEU A 1 64  ? -4.060  6.191   -4.552  1.000 10.343 0 56  LEU AAA CA  1 ? 
ATOM   452 C  C   . LEU A 1 64  ? -2.799  5.772   -5.277  1.000 10.841 0 56  LEU AAA C   1 ? 
ATOM   453 O  O   . LEU A 1 64  ? -2.007  6.614   -5.697  1.000 14.039 0 56  LEU AAA O   1 ? 
ATOM   454 C  CB  . LEU A 1 64  ? -5.158  6.336   -5.640  1.000 10.349 0 56  LEU AAA CB  1 ? 
ATOM   455 C  CG  . LEU A 1 64  ? -6.559  6.665   -5.149  1.000 10.696 0 56  LEU AAA CG  1 ? 
ATOM   456 C  CD1 . LEU A 1 64  ? -7.407  7.043   -6.327  1.000 12.051 0 56  LEU AAA CD1 1 ? 
ATOM   457 C  CD2 . LEU A 1 64  ? -7.154  5.504   -4.348  1.000 11.783 0 56  LEU AAA CD2 1 ? 
ATOM   458 N  N   . ASN A 1 65  ? -2.705  4.488   -5.535  1.000 10.409 0 57  ASN AAA N   1 ? 
ATOM   459 C  CA  A ASN A 1 65  ? -1.771  3.873   -6.487  0.500 10.970 0 57  ASN AAA CA  1 ? 
ATOM   460 C  CA  B ASN A 1 65  ? -1.765  3.943   -6.522  0.500 10.791 0 57  ASN AAA CA  1 ? 
ATOM   461 C  C   . ASN A 1 65  ? -2.581  3.517   -7.747  1.000 10.283 0 57  ASN AAA C   1 ? 
ATOM   462 O  O   . ASN A 1 65  ? -3.459  2.640   -7.630  1.000 11.296 0 57  ASN AAA O   1 ? 
ATOM   463 C  CB  A ASN A 1 65  ? -1.133  2.638   -5.849  0.500 11.822 0 57  ASN AAA CB  1 ? 
ATOM   464 C  CB  B ASN A 1 65  ? -0.956  2.769   -5.983  0.500 11.162 0 57  ASN AAA CB  1 ? 
ATOM   465 C  CG  A ASN A 1 65  ? -0.269  1.857   -6.805  0.500 12.617 0 57  ASN AAA CG  1 ? 
ATOM   466 C  CG  B ASN A 1 65  ? -0.100  2.129   -7.053  0.500 11.670 0 57  ASN AAA CG  1 ? 
ATOM   467 O  OD1 A ASN A 1 65  ? -0.088  2.225   -7.959  0.500 12.201 0 57  ASN AAA OD1 1 ? 
ATOM   468 O  OD1 B ASN A 1 65  ? -0.597  1.674   -8.089  0.500 11.417 0 57  ASN AAA OD1 1 ? 
ATOM   469 N  ND2 A ASN A 1 65  ? 0.295   0.781   -6.318  0.500 16.355 0 57  ASN AAA ND2 1 ? 
ATOM   470 N  ND2 B ASN A 1 65  ? 1.172   2.037   -6.792  0.500 13.478 0 57  ASN AAA ND2 1 ? 
ATOM   471 N  N   . GLN A 1 66  ? -2.311  4.146   -8.865  1.000 10.567 0 58  GLN AAA N   1 ? 
ATOM   472 C  CA  . GLN A 1 66  ? -2.997  3.822   -10.130 1.000 10.754 0 58  GLN AAA CA  1 ? 
ATOM   473 C  C   . GLN A 1 66  ? -1.983  3.358   -11.179 1.000 10.954 0 58  GLN AAA C   1 ? 
ATOM   474 O  O   . GLN A 1 66  ? -2.193  3.520   -12.388 1.000 11.517 0 58  GLN AAA O   1 ? 
ATOM   475 C  CB  . GLN A 1 66  ? -3.770  5.026   -10.652 1.000 11.138 0 58  GLN AAA CB  1 ? 
ATOM   476 C  CG  . GLN A 1 66  ? -4.907  5.425   -9.711  1.000 11.499 0 58  GLN AAA CG  1 ? 
ATOM   477 C  CD  . GLN A 1 66  ? -5.885  6.334   -10.389 1.000 11.009 0 58  GLN AAA CD  1 ? 
ATOM   478 O  OE1 . GLN A 1 66  ? -6.617  5.905   -11.283 1.000 11.694 0 58  GLN AAA OE1 1 ? 
ATOM   479 N  NE2 . GLN A 1 66  ? -5.869  7.602   -10.030 1.000 11.554 0 58  GLN AAA NE2 1 ? 
ATOM   480 N  N   . ASP A 1 67  ? -0.907  2.693   -10.733 1.000 11.296 0 59  ASP AAA N   1 ? 
ATOM   481 C  CA  . ASP A 1 67  ? 0.042   2.129   -11.705 1.000 12.015 0 59  ASP AAA CA  1 ? 
ATOM   482 C  C   . ASP A 1 67  ? -0.637  1.210   -12.704 1.000 11.728 0 59  ASP AAA C   1 ? 
ATOM   483 O  O   . ASP A 1 67  ? -0.163  1.098   -13.836 1.000 13.204 0 59  ASP AAA O   1 ? 
ATOM   484 C  CB  . ASP A 1 67  ? 1.111   1.364   -10.967 1.000 13.478 0 59  ASP AAA CB  1 ? 
ATOM   485 C  CG  . ASP A 1 67  ? 2.099   2.206   -10.166 1.000 14.220 0 59  ASP AAA CG  1 ? 
ATOM   486 O  OD1 . ASP A 1 67  ? 2.049   3.457   -10.292 1.000 17.560 0 59  ASP AAA OD1 1 ? 
ATOM   487 O  OD2 . ASP A 1 67  ? 2.854   1.614   -9.362  1.000 15.547 0 59  ASP AAA OD2 1 ? 
ATOM   488 N  N   . ASP A 1 68  ? -1.701  0.524   -12.295 1.000 11.154 0 60  ASP AAA N   1 ? 
ATOM   489 C  CA  . ASP A 1 68  ? -2.344  -0.475  -13.161 1.000 11.694 0 60  ASP AAA CA  1 ? 
ATOM   490 C  C   . ASP A 1 68  ? -3.337  0.122   -14.143 1.000 11.296 0 60  ASP AAA C   1 ? 
ATOM   491 O  O   . ASP A 1 68  ? -3.876  -0.625  -14.957 1.000 14.925 0 60  ASP AAA O   1 ? 
ATOM   492 C  CB  . ASP A 1 68  ? -3.015  -1.547  -12.309 1.000 11.994 0 60  ASP AAA CB  1 ? 
ATOM   493 C  CG  . ASP A 1 68  ? -2.055  -2.397  -11.505 1.000 13.096 0 60  ASP AAA CG  1 ? 
ATOM   494 O  OD1 . ASP A 1 68  ? -0.830  -2.255  -11.629 1.000 16.357 0 60  ASP AAA OD1 1 ? 
ATOM   495 O  OD2 . ASP A 1 68  ? -2.557  -3.225  -10.733 1.000 14.415 0 60  ASP AAA OD2 1 ? 
ATOM   496 N  N   . GLN A 1 69  ? -3.606  1.419   -14.063 1.000 11.241 0 61  GLN AAA N   1 ? 
ATOM   497 C  CA  . GLN A 1 69  ? -4.467  2.074   -15.037 1.000 11.817 0 61  GLN AAA CA  1 ? 
ATOM   498 C  C   . GLN A 1 69  ? -3.649  2.559   -16.225 1.000 12.088 0 61  GLN AAA C   1 ? 
ATOM   499 O  O   . GLN A 1 69  ? -2.481  2.886   -16.062 1.000 13.991 0 61  GLN AAA O   1 ? 
ATOM   500 C  CB  . GLN A 1 69  ? -5.292  3.182   -14.413 1.000 12.191 0 61  GLN AAA CB  1 ? 
ATOM   501 C  CG  . GLN A 1 69  ? -4.655  4.541   -14.337 1.000 12.607 0 61  GLN AAA CG  1 ? 
ATOM   502 C  CD  . GLN A 1 69  ? -4.774  5.314   -15.632 1.000 12.030 0 61  GLN AAA CD  1 ? 
ATOM   503 O  OE1 . GLN A 1 69  ? -5.805  5.362   -16.257 1.000 12.294 0 61  GLN AAA OE1 1 ? 
ATOM   504 N  NE2 . GLN A 1 69  ? -3.699  5.999   -16.001 1.000 15.620 0 61  GLN AAA NE2 1 ? 
ATOM   505 N  N   . SER A 1 70  ? -4.274  2.657   -17.391 1.000 11.667 0 62  SER AAA N   1 ? 
ATOM   506 C  CA  . SER A 1 70  ? -3.615  3.233   -18.581 1.000 12.315 0 62  SER AAA CA  1 ? 
ATOM   507 C  C   . SER A 1 70  ? -4.408  4.301   -19.300 1.000 12.404 0 62  SER AAA C   1 ? 
ATOM   508 O  O   . SER A 1 70  ? -3.807  5.133   -19.956 1.000 14.652 0 62  SER AAA O   1 ? 
ATOM   509 C  CB  . SER A 1 70  ? -3.193  2.132   -19.547 1.000 12.549 0 62  SER AAA CB  1 ? 
ATOM   510 O  OG  . SER A 1 70  ? -4.309  1.455   -20.060 1.000 12.849 0 62  SER AAA OG  1 ? 
ATOM   511 N  N   . PHE A 1 71  ? -5.716  4.281   -19.246 1.000 12.251 0 63  PHE AAA N   1 ? 
ATOM   512 C  CA  . PHE A 1 71  ? -6.503  5.179   -20.107 1.000 13.115 0 63  PHE AAA CA  1 ? 
ATOM   513 C  C   . PHE A 1 71  ? -6.332  6.632   -19.708 1.000 12.836 0 63  PHE AAA C   1 ? 
ATOM   514 O  O   . PHE A 1 71  ? -6.334  7.493   -20.648 1.000 14.873 0 63  PHE AAA O   1 ? 
ATOM   515 C  CB  . PHE A 1 71  ? -7.963  4.722   -20.096 1.000 13.620 0 63  PHE AAA CB  1 ? 
ATOM   516 C  CG  . PHE A 1 71  ? -8.910  5.672   -20.726 1.000 15.926 0 63  PHE AAA CG  1 ? 
ATOM   517 C  CD1 . PHE A 1 71  ? -9.033  5.842   -22.062 1.000 22.592 0 63  PHE AAA CD1 1 ? 
ATOM   518 C  CD2 . PHE A 1 71  ? -9.508  6.610   -19.900 1.000 17.360 0 63  PHE AAA CD2 1 ? 
ATOM   519 C  CE1 . PHE A 1 71  ? -9.826  6.857   -22.584 1.000 25.948 0 63  PHE AAA CE1 1 ? 
ATOM   520 C  CE2 . PHE A 1 71  ? -10.312 7.607   -20.393 1.000 20.903 0 63  PHE AAA CE2 1 ? 
ATOM   521 C  CZ  . PHE A 1 71  ? -10.476 7.712   -21.727 1.000 25.861 0 63  PHE AAA CZ  1 ? 
ATOM   522 N  N   . LEU A 1 72  ? -6.281  6.967   -18.454 1.000 12.470 0 64  LEU AAA N   1 ? 
ATOM   523 C  CA  . LEU A 1 72  ? -6.107  8.406   -18.080 1.000 12.657 0 64  LEU AAA CA  1 ? 
ATOM   524 C  C   . LEU A 1 72  ? -4.696  8.855   -18.397 1.000 13.915 0 64  LEU AAA C   1 ? 
ATOM   525 O  O   . LEU A 1 72  ? -3.745  8.164   -18.116 1.000 14.573 0 64  LEU AAA O   1 ? 
ATOM   526 C  CB  . LEU A 1 72  ? -6.372  8.532   -16.574 1.000 12.409 0 64  LEU AAA CB  1 ? 
ATOM   527 C  CG  . LEU A 1 72  ? -7.777  8.167   -16.084 1.000 12.299 0 64  LEU AAA CG  1 ? 
ATOM   528 C  CD1 . LEU A 1 72  ? -7.832  8.161   -14.574 1.000 12.104 0 64  LEU AAA CD1 1 ? 
ATOM   529 C  CD2 . LEU A 1 72  ? -8.848  9.091   -16.672 1.000 13.246 0 64  LEU AAA CD2 1 ? 
ATOM   530 N  N   . ASP A 1 73  ? -4.559  10.067  -18.910 1.000 14.836 0 65  ASP AAA N   1 ? 
ATOM   531 C  CA  . ASP A 1 73  ? -3.240  10.663  -19.147 1.000 16.541 0 65  ASP AAA CA  1 ? 
ATOM   532 C  C   . ASP A 1 73  ? -2.710  11.275  -17.865 1.000 16.394 0 65  ASP AAA C   1 ? 
ATOM   533 O  O   . ASP A 1 73  ? -3.420  11.329  -16.824 1.000 15.383 0 65  ASP AAA O   1 ? 
ATOM   534 C  CB  . ASP A 1 73  ? -3.253  11.583  -20.339 1.000 18.815 0 65  ASP AAA CB  1 ? 
ATOM   535 C  CG  . ASP A 1 73  ? -4.070  12.843  -20.235 1.000 19.726 0 65  ASP AAA CG  1 ? 
ATOM   536 O  OD1 . ASP A 1 73  ? -4.248  13.329  -19.121 1.000 19.518 0 65  ASP AAA OD1 1 ? 
ATOM   537 O  OD2 . ASP A 1 73  ? -4.520  13.374  -21.303 1.000 24.895 0 65  ASP AAA OD2 1 ? 
ATOM   538 N  N   . ASP A 1 74  ? -1.451  11.695  -17.877 1.000 20.397 0 66  ASP AAA N   1 ? 
ATOM   539 C  CA  . ASP A 1 74  ? -0.775  12.188  -16.654 1.000 21.787 0 66  ASP AAA CA  1 ? 
ATOM   540 C  C   . ASP A 1 74  ? -1.440  13.450  -16.164 1.000 18.276 0 66  ASP AAA C   1 ? 
ATOM   541 O  O   . ASP A 1 74  ? -1.581  13.548  -14.929 1.000 20.045 0 66  ASP AAA O   1 ? 
ATOM   542 C  CB  . ASP A 1 74  ? 0.692   12.458  -16.896 1.000 25.358 0 66  ASP AAA CB  1 ? 
ATOM   543 C  CG  . ASP A 1 74  ? 1.486   11.184  -17.139 1.000 27.888 0 66  ASP AAA CG  1 ? 
ATOM   544 O  OD1 . ASP A 1 74  ? 0.899   10.122  -17.059 1.000 30.835 0 66  ASP AAA OD1 1 ? 
ATOM   545 O  OD2 . ASP A 1 74  ? 2.702   11.299  -17.410 1.000 33.172 0 66  ASP AAA OD2 1 ? 
ATOM   546 N  N   . ASP A 1 75  ? -1.949  14.298  -17.050 1.000 19.194 0 67  ASP AAA N   1 ? 
ATOM   547 C  CA  . ASP A 1 75  ? -2.645  15.494  -16.554 1.000 19.344 0 67  ASP AAA CA  1 ? 
ATOM   548 C  C   . ASP A 1 75  ? -3.924  15.076  -15.857 1.000 17.476 0 67  ASP AAA C   1 ? 
ATOM   549 O  O   . ASP A 1 75  ? -4.249  15.656  -14.816 1.000 18.239 0 67  ASP AAA O   1 ? 
ATOM   550 C  CB  . ASP A 1 75  ? -2.965  16.426  -17.717 1.000 23.355 0 67  ASP AAA CB  1 ? 
ATOM   551 C  CG  . ASP A 1 75  ? -1.766  17.181  -18.283 1.000 25.114 0 67  ASP AAA CG  1 ? 
ATOM   552 O  OD1 . ASP A 1 75  ? -0.733  17.200  -17.609 1.000 26.053 0 67  ASP AAA OD1 1 ? 
ATOM   553 O  OD2 . ASP A 1 75  ? -1.855  17.553  -19.470 1.000 38.391 0 67  ASP AAA OD2 1 ? 
ATOM   554 N  N   . GLN A 1 76  ? -4.644  14.100  -16.393 1.000 16.415 0 68  GLN AAA N   1 ? 
ATOM   555 C  CA  . GLN A 1 76  ? -5.919  13.650  -15.765 1.000 15.383 0 68  GLN AAA CA  1 ? 
ATOM   556 C  C   . GLN A 1 76  ? -5.621  13.055  -14.388 1.000 14.183 0 68  GLN AAA C   1 ? 
ATOM   557 O  O   . GLN A 1 76  ? -6.371  13.340  -13.423 1.000 14.357 0 68  GLN AAA O   1 ? 
ATOM   558 C  CB  . GLN A 1 76  ? -6.629  12.664  -16.659 1.000 14.244 0 68  GLN AAA CB  1 ? 
ATOM   559 C  CG  . GLN A 1 76  ? -7.242  13.338  -17.851 1.000 16.099 0 68  GLN AAA CG  1 ? 
ATOM   560 C  CD  . GLN A 1 76  ? -7.732  12.345  -18.866 1.000 16.597 0 68  GLN AAA CD  1 ? 
ATOM   561 O  OE1 . GLN A 1 76  ? -7.111  11.374  -19.251 1.000 16.452 0 68  GLN AAA OE1 1 ? 
ATOM   562 N  NE2 . GLN A 1 76  ? -8.913  12.605  -19.332 1.000 18.607 0 68  GLN AAA NE2 1 ? 
ATOM   563 N  N   . ILE A 1 77  ? -4.579  12.258  -14.262 1.000 15.049 0 69  ILE AAA N   1 ? 
ATOM   564 C  CA  . ILE A 1 77  ? -4.235  11.772  -12.909 1.000 15.989 0 69  ILE AAA CA  1 ? 
ATOM   565 C  C   . ILE A 1 77  ? -3.907  12.939  -11.995 1.000 16.184 0 69  ILE AAA C   1 ? 
ATOM   566 O  O   . ILE A 1 77  ? -4.390  12.992  -10.860 1.000 17.092 0 69  ILE AAA O   1 ? 
ATOM   567 C  CB  . ILE A 1 77  ? -3.043  10.806  -13.032 1.000 17.786 0 69  ILE AAA CB  1 ? 
ATOM   568 C  CG1 . ILE A 1 77  ? -3.483  9.566   -13.831 1.000 17.020 0 69  ILE AAA CG1 1 ? 
ATOM   569 C  CG2 . ILE A 1 77  ? -2.471  10.511  -11.661 1.000 20.916 0 69  ILE AAA CG2 1 ? 
ATOM   570 C  CD1 . ILE A 1 77  ? -4.308  8.613   -13.037 1.000 15.899 0 69  ILE AAA CD1 1 ? 
ATOM   571 N  N   . ASP A 1 78  ? -3.160  13.933  -12.479 1.000 18.526 0 70  ASP AAA N   1 ? 
ATOM   572 C  CA  . ASP A 1 78  ? -2.770  15.069  -11.619 1.000 19.158 0 70  ASP AAA CA  1 ? 
ATOM   573 C  C   . ASP A 1 78  ? -4.010  15.828  -11.158 1.000 17.507 0 70  ASP AAA C   1 ? 
ATOM   574 O  O   . ASP A 1 78  ? -4.014  16.433  -10.117 1.000 19.834 0 70  ASP AAA O   1 ? 
ATOM   575 C  CB  . ASP A 1 78  ? -1.782  15.999  -12.307 1.000 21.418 0 70  ASP AAA CB  1 ? 
ATOM   576 C  CG  . ASP A 1 78  ? -0.373  15.442  -12.483 1.000 28.238 0 70  ASP AAA CG  1 ? 
ATOM   577 O  OD1 . ASP A 1 78  ? 0.000   14.500  -11.756 1.000 30.535 0 70  ASP AAA OD1 1 ? 
ATOM   578 O  OD2 . ASP A 1 78  ? 0.344   15.989  -13.355 1.000 34.159 0 70  ASP AAA OD2 1 ? 
ATOM   579 N  N   . GLU A 1 79  ? -4.984  15.849  -12.034 1.000 15.876 0 71  GLU AAA N   1 ? 
ATOM   580 C  CA  A GLU A 1 79  ? -6.305  16.524  -11.722 0.500 16.110 0 71  GLU AAA CA  1 ? 
ATOM   581 C  CA  B GLU A 1 79  ? -6.289  16.494  -11.726 0.500 17.460 0 71  GLU AAA CA  1 ? 
ATOM   582 C  C   . GLU A 1 79  ? -7.339  15.749  -10.793 1.000 15.599 0 71  GLU AAA C   1 ? 
ATOM   583 O  O   . GLU A 1 79  ? -8.497  16.170  -10.324 1.000 18.863 0 71  GLU AAA O   1 ? 
ATOM   584 C  CB  A GLU A 1 79  ? -6.856  16.793  -13.114 0.500 16.552 0 71  GLU AAA CB  1 ? 
ATOM   585 C  CB  B GLU A 1 79  ? -6.842  16.972  -13.075 0.500 23.100 0 71  GLU AAA CB  1 ? 
ATOM   586 C  CG  A GLU A 1 79  ? -6.058  17.880  -13.865 0.500 14.525 0 71  GLU AAA CG  1 ? 
ATOM   587 C  CG  B GLU A 1 79  ? -8.274  16.625  -13.405 0.500 22.305 0 71  GLU AAA CG  1 ? 
ATOM   588 C  CD  A GLU A 1 79  ? -6.154  17.736  -15.381 0.500 17.068 0 71  GLU AAA CD  1 ? 
ATOM   589 C  CD  B GLU A 1 79  ? -8.741  17.163  -14.750 0.500 22.050 0 71  GLU AAA CD  1 ? 
ATOM   590 O  OE1 A GLU A 1 79  ? -7.037  17.030  -15.863 0.500 18.429 0 71  GLU AAA OE1 1 ? 
ATOM   591 O  OE1 B GLU A 1 79  ? -9.480  18.160  -14.761 0.500 18.147 0 71  GLU AAA OE1 1 ? 
ATOM   592 O  OE2 A GLU A 1 79  ? -5.331  18.343  -16.034 0.500 21.876 0 71  GLU AAA OE2 1 ? 
ATOM   593 O  OE2 B GLU A 1 79  ? -8.366  16.580  -15.782 0.500 28.048 0 71  GLU AAA OE2 1 ? 
ATOM   594 N  N   . GLY A 1 80  ? -6.894  14.532  -10.409 1.000 14.136 0 72  GLY AAA N   1 ? 
ATOM   595 C  CA  . GLY A 1 80  ? -7.714  13.748  -9.474  1.000 13.665 0 72  GLY AAA CA  1 ? 
ATOM   596 C  C   . GLY A 1 80  ? -8.569  12.678  -10.144 1.000 11.504 0 72  GLY AAA C   1 ? 
ATOM   597 O  O   . GLY A 1 80  ? -9.368  12.044  -9.424  1.000 12.038 0 72  GLY AAA O   1 ? 
ATOM   598 N  N   . TRP A 1 81  ? -8.445  12.404  -11.419 1.000 11.293 0 73  TRP AAA N   1 ? 
ATOM   599 C  CA  . TRP A 1 81  ? -9.245  11.315  -11.992 1.000 10.651 0 73  TRP AAA CA  1 ? 
ATOM   600 C  C   . TRP A 1 81  ? -8.716  9.961   -11.507 1.000 10.146 0 73  TRP AAA C   1 ? 
ATOM   601 O  O   . TRP A 1 81  ? -7.541  9.756   -11.291 1.000 10.793 0 73  TRP AAA O   1 ? 
ATOM   602 C  CB  . TRP A 1 81  ? -9.176  11.415  -13.514 1.000 11.343 0 73  TRP AAA CB  1 ? 
ATOM   603 C  CG  . TRP A 1 81  ? -9.977  12.501  -14.041 1.000 12.073 0 73  TRP AAA CG  1 ? 
ATOM   604 C  CD1 . TRP A 1 81  ? -9.646  13.738  -14.475 1.000 14.607 0 73  TRP AAA CD1 1 ? 
ATOM   605 C  CD2 . TRP A 1 81  ? -11.394 12.435  -14.169 1.000 13.028 0 73  TRP AAA CD2 1 ? 
ATOM   606 N  NE1 . TRP A 1 81  ? -10.747 14.476  -14.830 1.000 15.797 0 73  TRP AAA NE1 1 ? 
ATOM   607 C  CE2 . TRP A 1 81  ? -11.837 13.676  -14.722 1.000 14.949 0 73  TRP AAA CE2 1 ? 
ATOM   608 C  CE3 . TRP A 1 81  ? -12.343 11.424  -13.918 1.000 13.223 0 73  TRP AAA CE3 1 ? 
ATOM   609 C  CZ2 . TRP A 1 81  ? -13.197 13.928  -14.916 1.000 16.849 0 73  TRP AAA CZ2 1 ? 
ATOM   610 C  CZ3 . TRP A 1 81  ? -13.672 11.643  -14.175 1.000 15.681 0 73  TRP AAA CZ3 1 ? 
ATOM   611 C  CH2 . TRP A 1 81  ? -14.100 12.893  -14.671 1.000 16.031 0 73  TRP AAA CH2 1 ? 
ATOM   612 N  N   . VAL A 1 82  ? -9.671  9.039   -11.366 1.000 10.164 0 74  VAL AAA N   1 ? 
ATOM   613 C  CA  A VAL A 1 82  ? -9.469  7.665   -10.881 0.500 9.596  0 74  VAL AAA CA  1 ? 
ATOM   614 C  CA  B VAL A 1 82  ? -9.353  7.666   -10.928 0.500 9.754  0 74  VAL AAA CA  1 ? 
ATOM   615 C  C   . VAL A 1 82  ? -10.164 6.682   -11.774 1.000 9.491  0 74  VAL AAA C   1 ? 
ATOM   616 O  O   . VAL A 1 82  ? -11.361 6.870   -12.025 1.000 10.922 0 74  VAL AAA O   1 ? 
ATOM   617 C  CB  A VAL A 1 82  ? -10.105 7.517   -9.512  0.500 9.035  0 74  VAL AAA CB  1 ? 
ATOM   618 C  CB  B VAL A 1 82  ? -9.486  7.462   -9.400  0.500 9.741  0 74  VAL AAA CB  1 ? 
ATOM   619 C  CG1 A VAL A 1 82  ? -9.842  6.114   -8.962  0.500 8.735  0 74  VAL AAA CG1 1 ? 
ATOM   620 C  CG1 B VAL A 1 82  ? -10.760 8.014   -8.801  0.500 10.493 0 74  VAL AAA CG1 1 ? 
ATOM   621 C  CG2 A VAL A 1 82  ? -9.543  8.605   -8.613  0.500 9.501  0 74  VAL AAA CG2 1 ? 
ATOM   622 C  CG2 B VAL A 1 82  ? -9.351  5.990   -9.029  0.500 9.783  0 74  VAL AAA CG2 1 ? 
ATOM   623 N  N   . LEU A 1 83  ? -9.517  5.589   -12.164 1.000 9.148  0 75  LEU AAA N   1 ? 
ATOM   624 C  CA  . LEU A 1 83  ? -10.211 4.429   -12.702 1.000 9.175  0 75  LEU AAA CA  1 ? 
ATOM   625 C  C   . LEU A 1 83  ? -10.312 3.447   -11.550 1.000 9.572  0 75  LEU AAA C   1 ? 
ATOM   626 O  O   . LEU A 1 83  ? -9.340  2.806   -11.129 1.000 9.472  0 75  LEU AAA O   1 ? 
ATOM   627 C  CB  . LEU A 1 83  ? -9.499  3.855   -13.934 1.000 9.617  0 75  LEU AAA CB  1 ? 
ATOM   628 C  CG  . LEU A 1 83  ? -9.359  4.835   -15.097 1.000 10.267 0 75  LEU AAA CG  1 ? 
ATOM   629 C  CD1 . LEU A 1 83  ? -8.819  4.141   -16.318 1.000 11.122 0 75  LEU AAA CD1 1 ? 
ATOM   630 C  CD2 . LEU A 1 83  ? -10.663 5.519   -15.462 1.000 12.625 0 75  LEU AAA CD2 1 ? 
ATOM   631 N  N   . THR A 1 84  ? -11.505 3.365   -10.986 1.000 9.093  0 76  THR AAA N   1 ? 
ATOM   632 C  CA  . THR A 1 84  ? -11.737 2.573   -9.778  1.000 9.270  0 76  THR AAA CA  1 ? 
ATOM   633 C  C   . THR A 1 84  ? -11.446 1.095   -9.940  1.000 9.433  0 76  THR AAA C   1 ? 
ATOM   634 O  O   . THR A 1 84  ? -11.158 0.440   -8.911  1.000 9.851  0 76  THR AAA O   1 ? 
ATOM   635 C  CB  . THR A 1 84  ? -13.137 2.842   -9.202  1.000 9.777  0 76  THR AAA CB  1 ? 
ATOM   636 O  OG1 . THR A 1 84  ? -14.128 2.496   -10.181 1.000 10.667 0 76  THR AAA OG1 1 ? 
ATOM   637 C  CG2 . THR A 1 84  ? -13.326 4.270   -8.735  1.000 10.541 0 76  THR AAA CG2 1 ? 
ATOM   638 N  N   . CYS A 1 85  ? -11.491 0.532   -11.138 1.000 9.288  0 77  CYS AAA N   1 ? 
ATOM   639 C  CA  . CYS A 1 85  ? -11.165 -0.876  -11.338 1.000 10.054 0 77  CYS AAA CA  1 ? 
ATOM   640 C  C   . CYS A 1 85  ? -9.687  -1.159  -11.256 1.000 10.320 0 77  CYS AAA C   1 ? 
ATOM   641 O  O   . CYS A 1 85  ? -9.303  -2.355  -11.282 1.000 11.967 0 77  CYS AAA O   1 ? 
ATOM   642 C  CB  . CYS A 1 85  ? -11.712 -1.395  -12.666 1.000 10.420 0 77  CYS AAA CB  1 ? 
ATOM   643 S  SG  . CYS A 1 85  ? -10.740 -0.810  -14.088 1.000 10.314 0 77  CYS AAA SG  1 ? 
ATOM   644 N  N   . ALA A 1 86  ? -8.843  -0.137  -11.203 1.000 9.780  0 78  ALA AAA N   1 ? 
ATOM   645 C  CA  . ALA A 1 86  ? -7.386  -0.291  -11.351 1.000 10.551 0 78  ALA AAA CA  1 ? 
ATOM   646 C  C   . ALA A 1 86  ? -6.640  0.482   -10.306 1.000 10.614 0 78  ALA AAA C   1 ? 
ATOM   647 O  O   . ALA A 1 86  ? -5.414  0.645   -10.450 1.000 13.712 0 78  ALA AAA O   1 ? 
ATOM   648 C  CB  . ALA A 1 86  ? -6.942  0.049   -12.754 1.000 11.346 0 78  ALA AAA CB  1 ? 
ATOM   649 N  N   . ALA A 1 87  ? -7.294  0.940   -9.253  1.000 9.593  0 79  ALA AAA N   1 ? 
ATOM   650 C  CA  . ALA A 1 87  ? -6.691  1.805   -8.237  1.000 9.701  0 79  ALA AAA CA  1 ? 
ATOM   651 C  C   . ALA A 1 87  ? -6.674  1.118   -6.878  1.000 9.930  0 79  ALA AAA C   1 ? 
ATOM   652 O  O   . ALA A 1 87  ? -7.697  0.547   -6.477  1.000 10.462 0 79  ALA AAA O   1 ? 
ATOM   653 C  CB  . ALA A 1 87  ? -7.525  3.077   -8.126  1.000 9.770  0 79  ALA AAA CB  1 ? 
ATOM   654 N  N   . TYR A 1 88  ? -5.543  1.211   -6.186  1.000 9.951  0 80  TYR AAA N   1 ? 
ATOM   655 C  CA  . TYR A 1 88  ? -5.440  0.737   -4.799  1.000 10.159 0 80  TYR AAA CA  1 ? 
ATOM   656 C  C   . TYR A 1 88  ? -5.343  1.956   -3.899  1.000 10.325 0 80  TYR AAA C   1 ? 
ATOM   657 O  O   . TYR A 1 88  ? -4.649  2.924   -4.200  1.000 11.204 0 80  TYR AAA O   1 ? 
ATOM   658 C  CB  . TYR A 1 88  ? -4.157  -0.057  -4.579  1.000 11.367 0 80  TYR AAA CB  1 ? 
ATOM   659 C  CG  . TYR A 1 88  ? -4.048  -1.342  -5.375  1.000 11.309 0 80  TYR AAA CG  1 ? 
ATOM   660 C  CD1 . TYR A 1 88  ? -4.835  -2.441  -5.073  1.000 12.404 0 80  TYR AAA CD1 1 ? 
ATOM   661 C  CD2 . TYR A 1 88  ? -3.202  -1.434  -6.458  1.000 12.986 0 80  TYR AAA CD2 1 ? 
ATOM   662 C  CE1 . TYR A 1 88  ? -4.723  -3.620  -5.772  1.000 13.810 0 80  TYR AAA CE1 1 ? 
ATOM   663 C  CE2 . TYR A 1 88  ? -3.057  -2.633  -7.161  1.000 14.096 0 80  TYR AAA CE2 1 ? 
ATOM   664 C  CZ  . TYR A 1 88  ? -3.856  -3.704  -6.825  1.000 13.720 0 80  TYR AAA CZ  1 ? 
ATOM   665 O  OH  . TYR A 1 88  ? -3.731  -4.904  -7.487  1.000 15.989 0 80  TYR AAA OH  1 ? 
ATOM   666 N  N   . PRO A 1 89  ? -5.991  1.931   -2.730  1.000 10.533 0 81  PRO AAA N   1 ? 
ATOM   667 C  CA  . PRO A 1 89  ? -5.765  2.993   -1.753  1.000 10.643 0 81  PRO AAA CA  1 ? 
ATOM   668 C  C   . PRO A 1 89  ? -4.378  2.847   -1.134  1.000 11.367 0 81  PRO AAA C   1 ? 
ATOM   669 O  O   . PRO A 1 89  ? -3.958  1.747   -0.799  1.000 12.001 0 81  PRO AAA O   1 ? 
ATOM   670 C  CB  . PRO A 1 89  ? -6.870  2.764   -0.726  1.000 11.530 0 81  PRO AAA CB  1 ? 
ATOM   671 C  CG  . PRO A 1 89  ? -7.066  1.288   -0.769  1.000 12.428 0 81  PRO AAA CG  1 ? 
ATOM   672 C  CD  . PRO A 1 89  ? -6.855  0.855   -2.201  1.000 11.393 0 81  PRO AAA CD  1 ? 
ATOM   673 N  N   . VAL A 1 90  ? -3.695  3.979   -0.931  1.000 11.396 0 82  VAL AAA N   1 ? 
ATOM   674 C  CA  . VAL A 1 90  ? -2.460  4.022   -0.113  1.000 11.999 0 82  VAL AAA CA  1 ? 
ATOM   675 C  C   . VAL A 1 90  ? -2.662  4.819   1.167   1.000 11.515 0 82  VAL AAA C   1 ? 
ATOM   676 O  O   . VAL A 1 90  ? -1.791  4.922   1.967   1.000 13.333 0 82  VAL AAA O   1 ? 
ATOM   677 C  CB  . VAL A 1 90  ? -1.198  4.388   -0.885  1.000 13.617 0 82  VAL AAA CB  1 ? 
ATOM   678 C  CG1 . VAL A 1 90  ? -0.966  3.491   -2.039  1.000 15.054 0 82  VAL AAA CG1 1 ? 
ATOM   679 C  CG2 . VAL A 1 90  ? -1.244  5.800   -1.311  1.000 14.454 0 82  VAL AAA CG2 1 ? 
ATOM   680 N  N   . SER A 1 91  ? -3.871  5.316   1.371   1.000 11.351 0 83  SER AAA N   1 ? 
ATOM   681 C  CA  . SER A 1 91  ? -4.359  5.962   2.598   1.000 10.980 0 83  SER AAA CA  1 ? 
ATOM   682 C  C   . SER A 1 91  ? -5.867  5.806   2.585   1.000 10.657 0 83  SER AAA C   1 ? 
ATOM   683 O  O   . SER A 1 91  ? -6.465  5.400   1.602   1.000 11.080 0 83  SER AAA O   1 ? 
ATOM   684 C  CB  . SER A 1 91  ? -3.971  7.448   2.665   1.000 11.407 0 83  SER AAA CB  1 ? 
ATOM   685 O  OG  . SER A 1 91  ? -4.731  8.241   1.740   1.000 11.880 0 83  SER AAA OG  1 ? 
ATOM   686 N  N   . ASP A 1 92  ? -6.502  6.242   3.662   1.000 10.920 0 84  ASP AAA N   1 ? 
ATOM   687 C  CA  . ASP A 1 92  ? -7.932  6.487   3.609   1.000 11.186 0 84  ASP AAA CA  1 ? 
ATOM   688 C  C   . ASP A 1 92  ? -8.228  7.408   2.420   1.000 10.857 0 84  ASP AAA C   1 ? 
ATOM   689 O  O   . ASP A 1 92  ? -7.450  8.351   2.183   1.000 11.151 0 84  ASP AAA O   1 ? 
ATOM   690 C  CB  . ASP A 1 92  ? -8.454  7.117   4.898   1.000 11.309 0 84  ASP AAA CB  1 ? 
ATOM   691 C  CG  . ASP A 1 92  ? -8.329  6.239   6.142   1.000 11.591 0 84  ASP AAA CG  1 ? 
ATOM   692 O  OD1 . ASP A 1 92  ? -8.040  5.026   6.060   1.000 12.151 0 84  ASP AAA OD1 1 ? 
ATOM   693 O  OD2 . ASP A 1 92  ? -8.591  6.832   7.220   1.000 14.728 0 84  ASP AAA OD2 1 ? 
ATOM   694 N  N   . VAL A 1 93  ? -9.328  7.211   1.708   1.000 10.372 0 85  VAL AAA N   1 ? 
ATOM   695 C  CA  . VAL A 1 93  ? -9.648  8.017   0.549   1.000 10.164 0 85  VAL AAA CA  1 ? 
ATOM   696 C  C   . VAL A 1 93  ? -11.135 8.322   0.502   1.000 10.175 0 85  VAL AAA C   1 ? 
ATOM   697 O  O   . VAL A 1 93  ? -11.966 7.517   0.959   1.000 11.059 0 85  VAL AAA O   1 ? 
ATOM   698 C  CB  . VAL A 1 93  ? -9.239  7.353   -0.793  1.000 10.109 0 85  VAL AAA CB  1 ? 
ATOM   699 C  CG1 . VAL A 1 93  ? -7.727  7.325   -0.960  1.000 10.712 0 85  VAL AAA CG1 1 ? 
ATOM   700 C  CG2 . VAL A 1 93  ? -9.840  5.957   -0.938  1.000 11.451 0 85  VAL AAA CG2 1 ? 
ATOM   701 N  N   . THR A 1 94  ? -11.449 9.447   -0.130  1.000 10.072 0 86  THR AAA N   1 ? 
ATOM   702 C  CA  . THR A 1 94  ? -12.843 9.796   -0.507  1.000 9.935  0 86  THR AAA CA  1 ? 
ATOM   703 C  C   . THR A 1 94  ? -12.854 9.965   -2.016  1.000 9.649  0 86  THR AAA C   1 ? 
ATOM   704 O  O   . THR A 1 94  ? -12.044 10.698  -2.562  1.000 10.178 0 86  THR AAA O   1 ? 
ATOM   705 C  CB  . THR A 1 94  ? -13.297 11.097  0.160   1.000 10.438 0 86  THR AAA CB  1 ? 
ATOM   706 O  OG1 . THR A 1 94  ? -13.224 10.905  1.559   1.000 12.036 0 86  THR AAA OG1 1 ? 
ATOM   707 C  CG2 . THR A 1 94  ? -14.692 11.457  -0.243  1.000 11.680 0 86  THR AAA CG2 1 ? 
ATOM   708 N  N   . ILE A 1 95  ? -13.752 9.233   -2.679  1.000 9.638  0 87  ILE AAA N   1 ? 
ATOM   709 C  CA  . ILE A 1 95  ? -13.861 9.237   -4.133  1.000 9.846  0 87  ILE AAA CA  1 ? 
ATOM   710 C  C   . ILE A 1 95  ? -15.326 9.498   -4.519  1.000 9.683  0 87  ILE AAA C   1 ? 
ATOM   711 O  O   . ILE A 1 95  ? -16.192 8.808   -4.004  1.000 10.578 0 87  ILE AAA O   1 ? 
ATOM   712 C  CB  . ILE A 1 95  ? -13.414 7.880   -4.734  1.000 10.028 0 87  ILE AAA CB  1 ? 
ATOM   713 C  CG1 . ILE A 1 95  ? -11.936 7.639   -4.429  1.000 10.533 0 87  ILE AAA CG1 1 ? 
ATOM   714 C  CG2 . ILE A 1 95  ? -13.689 7.802   -6.220  1.000 10.696 0 87  ILE AAA CG2 1 ? 
ATOM   715 C  CD1 . ILE A 1 95  ? -11.459 6.209   -4.650  1.000 11.288 0 87  ILE AAA CD1 1 ? 
ATOM   716 N  N   . GLU A 1 96  ? -15.556 10.421  -5.449  1.000 9.627  0 88  GLU AAA N   1 ? 
ATOM   717 C  CA  . GLU A 1 96  ? -16.876 10.612  -6.060  1.000 10.920 0 88  GLU AAA CA  1 ? 
ATOM   718 C  C   . GLU A 1 96  ? -16.965 9.677   -7.243  1.000 10.801 0 88  GLU AAA C   1 ? 
ATOM   719 O  O   . GLU A 1 96  ? -16.116 9.707   -8.143  1.000 12.386 0 88  GLU AAA O   1 ? 
ATOM   720 C  CB  . GLU A 1 96  ? -17.041 12.049  -6.519  1.000 13.128 0 88  GLU AAA CB  1 ? 
ATOM   721 C  CG  . GLU A 1 96  ? -17.182 13.005  -5.462  1.000 16.678 0 88  GLU AAA CG  1 ? 
ATOM   722 C  CD  . GLU A 1 96  ? -17.276 14.442  -5.976  1.000 20.384 0 88  GLU AAA CD  1 ? 
ATOM   723 O  OE1 . GLU A 1 96  ? -16.838 14.649  -7.225  1.000 23.416 0 88  GLU AAA OE1 1 ? 
ATOM   724 O  OE2 . GLU A 1 96  ? -17.522 15.343  -5.141  1.000 21.947 0 88  GLU AAA OE2 1 ? 
ATOM   725 N  N   . THR A 1 97  ? -17.980 8.829   -7.268  1.000 11.096 0 89  THR AAA N   1 ? 
ATOM   726 C  CA  . THR A 1 97  ? -18.119 7.804   -8.300  1.000 11.443 0 89  THR AAA CA  1 ? 
ATOM   727 C  C   . THR A 1 97  ? -19.012 8.281   -9.434  1.000 11.638 0 89  THR AAA C   1 ? 
ATOM   728 O  O   . THR A 1 97  ? -19.668 9.327   -9.361  1.000 12.436 0 89  THR AAA O   1 ? 
ATOM   729 C  CB  . THR A 1 97  ? -18.645 6.522   -7.670  1.000 11.733 0 89  THR AAA CB  1 ? 
ATOM   730 O  OG1 . THR A 1 97  ? -19.942 6.744   -7.152  1.000 12.609 0 89  THR AAA OG1 1 ? 
ATOM   731 C  CG2 . THR A 1 97  ? -17.745 6.055   -6.533  1.000 12.401 0 89  THR AAA CG2 1 ? 
ATOM   732 N  N   . HIS A 1 98  ? -19.132 7.468   -10.477 1.000 11.533 0 90  HIS AAA N   1 ? 
ATOM   733 C  CA  . HIS A 1 98  ? -20.096 7.743   -11.576 1.000 12.496 0 90  HIS AAA CA  1 ? 
ATOM   734 C  C   . HIS A 1 98  ? -19.779 9.031   -12.282 1.000 13.431 0 90  HIS AAA C   1 ? 
ATOM   735 O  O   . HIS A 1 98  ? -20.714 9.782   -12.608 1.000 15.112 0 90  HIS AAA O   1 ? 
ATOM   736 C  CB  . HIS A 1 98  ? -21.556 7.701   -11.109 1.000 13.952 0 90  HIS AAA CB  1 ? 
ATOM   737 C  CG  . HIS A 1 98  ? -22.000 6.436   -10.478 1.000 13.620 0 90  HIS AAA CG  1 ? 
ATOM   738 N  ND1 . HIS A 1 98  ? -21.594 5.969   -9.229  1.000 14.710 0 90  HIS AAA ND1 1 ? 
ATOM   739 C  CD2 . HIS A 1 98  ? -22.970 5.585   -10.914 1.000 15.499 0 90  HIS AAA CD2 1 ? 
ATOM   740 C  CE1 . HIS A 1 98  ? -22.247 4.881   -8.906  1.000 14.686 0 90  HIS AAA CE1 1 ? 
ATOM   741 N  NE2 . HIS A 1 98  ? -23.180 4.642   -9.985  1.000 14.489 0 90  HIS AAA NE2 1 ? 
ATOM   742 N  N   . LYS A 1 99  ? -18.513 9.308   -12.547 1.000 13.588 0 91  LYS AAA N   1 ? 
ATOM   743 C  CA  . LYS A 1 99  ? -18.055 10.599  -13.132 1.000 15.057 0 91  LYS AAA CA  1 ? 
ATOM   744 C  C   . LYS A 1 99  ? -17.682 10.493  -14.618 1.000 14.381 0 91  LYS AAA C   1 ? 
ATOM   745 O  O   . LYS A 1 99  ? -17.133 11.422  -15.124 1.000 18.047 0 91  LYS AAA O   1 ? 
ATOM   746 C  CB  . LYS A 1 99  ? -16.942 11.165  -12.297 1.000 15.426 0 91  LYS AAA CB  1 ? 
ATOM   747 C  CG  . LYS A 1 99  ? -17.320 11.503  -10.890 1.000 17.568 0 91  LYS AAA CG  1 ? 
ATOM   748 C  CD  . LYS A 1 99  ? -18.391 12.546  -10.828 1.000 25.421 0 91  LYS AAA CD  1 ? 
ATOM   749 C  CE  . LYS A 1 99  ? -18.377 13.475  -9.670  1.000 31.093 0 91  LYS AAA CE  1 ? 
ATOM   750 N  NZ  . LYS A 1 99  ? -19.469 14.436  -9.847  1.000 31.972 0 91  LYS AAA NZ  1 ? 
ATOM   751 N  N   . GLU A 1 100 ? -17.942 9.334   -15.227 1.000 16.112 0 92  GLU AAA N   1 ? 
ATOM   752 C  CA  . GLU A 1 100 ? -17.568 9.134   -16.648 1.000 17.676 0 92  GLU AAA CA  1 ? 
ATOM   753 C  C   . GLU A 1 100 ? -18.063 10.250  -17.568 1.000 22.274 0 92  GLU AAA C   1 ? 
ATOM   754 O  O   . GLU A 1 100 ? -17.222 10.806  -18.372 1.000 21.439 0 92  GLU AAA O   1 ? 
ATOM   755 C  CB  . GLU A 1 100 ? -18.158 7.840   -17.193 1.000 18.205 0 92  GLU AAA CB  1 ? 
ATOM   756 C  CG  . GLU A 1 100 ? -17.888 7.656   -18.668 1.000 18.471 0 92  GLU AAA CG  1 ? 
ATOM   757 C  CD  . GLU A 1 100 ? -18.440 6.354   -19.216 1.000 18.958 0 92  GLU AAA CD  1 ? 
ATOM   758 O  OE1 . GLU A 1 100 ? -19.580 5.974   -18.827 1.000 20.784 0 92  GLU AAA OE1 1 ? 
ATOM   759 O  OE2 . GLU A 1 100 ? -17.716 5.637   -19.952 1.000 19.426 0 92  GLU AAA OE2 1 ? 
ATOM   760 N  N   . GLU A 1 101 ? -19.352 10.598  -17.370 1.000 76.867 0 93  GLU AAA N   1 ? 
ATOM   761 C  CA  . GLU A 1 101 ? -20.030 11.563  -18.274 1.000 36.215 0 93  GLU AAA CA  1 ? 
ATOM   762 C  C   . GLU A 1 101 ? -19.245 12.843  -18.272 1.000 88.569 0 93  GLU AAA C   1 ? 
ATOM   763 O  O   . GLU A 1 101 ? -19.235 13.532  -19.283 1.000 47.950 0 93  GLU AAA O   1 ? 
ATOM   764 C  CB  . GLU A 1 101 ? -21.455 11.883  -17.833 1.000 82.086 0 93  GLU AAA CB  1 ? 
ATOM   765 C  CG  . GLU A 1 101 ? -22.481 10.887  -18.331 1.000 96.612 0 93  GLU AAA CG  1 ? 
ATOM   766 C  CD  . GLU A 1 101 ? -23.863 11.470  -18.557 1.000 86.234 0 93  GLU AAA CD  1 ? 
ATOM   767 O  OE1 . GLU A 1 101 ? -24.172 12.514  -17.946 1.000 77.230 0 93  GLU AAA OE1 1 ? 
ATOM   768 O  OE2 . GLU A 1 101 ? -24.620 10.882  -19.349 1.000 97.443 0 93  GLU AAA OE2 1 ? 
ATOM   769 N  N   . GLU A 1 102 ? -18.591 13.120  -17.164 1.000 66.140 0 94  GLU AAA N   1 ? 
ATOM   770 C  CA  . GLU A 1 102 ? -17.747 14.320  -17.090 1.000 63.431 0 94  GLU AAA CA  1 ? 
ATOM   771 C  C   . GLU A 1 102 ? -16.463 14.322  -17.971 1.000 77.549 0 94  GLU AAA C   1 ? 
ATOM   772 O  O   . GLU A 1 102 ? -16.036 15.398  -18.310 1.000 61.781 0 94  GLU AAA O   1 ? 
ATOM   773 C  CB  . GLU A 1 102 ? -17.576 14.655  -15.609 1.000 59.220 0 94  GLU AAA CB  1 ? 
ATOM   774 C  CG  . GLU A 1 102 ? -17.110 16.056  -15.307 1.000 38.273 0 94  GLU AAA CG  1 ? 
ATOM   775 C  CD  . GLU A 1 102 ? -16.931 16.317  -13.823 1.000 26.114 0 94  GLU AAA CD  1 ? 
ATOM   776 O  OE1 . GLU A 1 102 ? -17.871 16.040  -13.056 1.000 29.514 0 94  GLU AAA OE1 1 ? 
ATOM   777 O  OE2 . GLU A 1 102 ? -15.853 16.796  -13.443 1.000 30.030 0 94  GLU AAA OE2 1 ? 
ATOM   778 N  N   . LEU A 1 103 ? -15.875 13.183  -18.403 1.000 55.272 0 95  LEU AAA N   1 ? 
ATOM   779 C  CA  . LEU A 1 103 ? -14.679 13.200  -19.329 1.000 76.659 0 95  LEU AAA CA  1 ? 
ATOM   780 C  C   . LEU A 1 103 ? -14.978 13.718  -20.753 1.000 48.235 0 95  LEU AAA C   1 ? 
ATOM   781 O  O   . LEU A 1 103 ? -14.034 14.167  -21.444 1.000 79.031 0 95  LEU AAA O   1 ? 
ATOM   782 C  CB  . LEU A 1 103 ? -14.070 11.798  -19.408 1.000 68.092 0 95  LEU AAA CB  1 ? 
ATOM   783 C  CG  . LEU A 1 103 ? -13.482 11.242  -18.111 1.000 27.211 0 95  LEU AAA CG  1 ? 
ATOM   784 C  CD1 . LEU A 1 103 ? -13.500 9.724   -18.110 1.000 25.908 0 95  LEU AAA CD1 1 ? 
ATOM   785 C  CD2 . LEU A 1 103 ? -12.065 11.736  -17.894 1.000 25.479 0 95  LEU AAA CD2 1 ? 
HETATM 786 FE FE1 . FES B 2 .   ? -12.598 0.114   -17.922 1.000 11.404 0 101 FES AAA FE1 1 ? 
HETATM 787 FE FE2 . FES B 2 .   ? -12.197 0.511   -15.260 1.000 10.249 0 101 FES AAA FE2 1 ? 
HETATM 788 S  S1  . FES B 2 .   ? -13.921 -0.503  -16.211 1.000 11.501 0 101 FES AAA S1  1 ? 
HETATM 789 S  S2  . FES B 2 .   ? -10.993 1.210   -16.911 1.000 10.857 0 101 FES AAA S2  1 ? 
HETATM 790 O  O   . HOH C 3 .   ? -15.541 -2.091  -22.402 0.500 19.192 0 201 HOH AAA O   1 ? 
HETATM 791 O  O   . HOH C 3 .   ? -15.694 -8.062  -5.492  1.000 30.000 0 202 HOH AAA O   1 ? 
HETATM 792 O  O   . HOH C 3 .   ? -8.552  -6.452  -6.516  1.000 17.515 0 203 HOH AAA O   1 ? 
HETATM 793 O  O   . HOH C 3 .   ? 2.830   -2.169  4.157   1.000 33.022 0 204 HOH AAA O   1 ? 
HETATM 794 O  O   . HOH C 3 .   ? -14.425 -4.508  3.176   1.000 31.141 0 205 HOH AAA O   1 ? 
HETATM 795 O  O   . HOH C 3 .   ? 0.639   -4.137  3.204   1.000 39.539 0 206 HOH AAA O   1 ? 
HETATM 796 O  O   . HOH C 3 .   ? -20.134 15.374  -5.269  1.000 26.882 0 207 HOH AAA O   1 ? 
HETATM 797 O  O   . HOH C 3 .   ? -20.012 1.583   -18.840 1.000 46.979 0 208 HOH AAA O   1 ? 
HETATM 798 O  O   . HOH C 3 .   ? -11.198 -4.542  -11.019 1.000 18.834 0 209 HOH AAA O   1 ? 
HETATM 799 O  O   . HOH C 3 .   ? -6.598  3.279   -11.460 0.500 17.784 0 210 HOH AAA O   1 ? 
HETATM 800 O  O   . HOH C 3 .   ? 1.320   -1.847  -13.103 1.000 31.493 0 211 HOH AAA O   1 ? 
HETATM 801 O  O   . HOH C 3 .   ? -6.285  -8.828  0.731   1.000 32.441 0 212 HOH AAA O   1 ? 
HETATM 802 O  O   . HOH C 3 .   ? -7.407  5.740   9.335   1.000 24.369 0 213 HOH AAA O   1 ? 
HETATM 803 O  O   . HOH C 3 .   ? -20.211 -2.858  -9.644  1.000 19.455 0 214 HOH AAA O   1 ? 
HETATM 804 O  O   . HOH C 3 .   ? 5.737   -4.146  10.357  1.000 34.780 0 215 HOH AAA O   1 ? 
HETATM 805 O  O   . HOH C 3 .   ? -1.572  -5.124  -9.136  1.000 22.858 0 216 HOH AAA O   1 ? 
HETATM 806 O  O   . HOH C 3 .   ? -7.656  16.711  -18.453 1.000 33.243 0 217 HOH AAA O   1 ? 
HETATM 807 O  O   . HOH C 3 .   ? -2.389  -5.928  3.188   1.000 26.014 0 218 HOH AAA O   1 ? 
HETATM 808 O  O   . HOH C 3 .   ? -1.005  6.276   4.156   1.000 23.977 0 219 HOH AAA O   1 ? 
HETATM 809 O  O   . HOH C 3 .   ? 2.199   -0.776  -8.299  1.000 26.229 0 220 HOH AAA O   1 ? 
HETATM 810 O  O   . HOH C 3 .   ? -15.415 16.653  -8.362  1.000 37.512 0 221 HOH AAA O   1 ? 
HETATM 811 O  O   . HOH C 3 .   ? -1.942  0.073   -1.570  1.000 15.565 0 222 HOH AAA O   1 ? 
HETATM 812 O  O   . HOH C 3 .   ? -0.409  0.079   2.819   1.000 20.297 0 223 HOH AAA O   1 ? 
HETATM 813 O  O   . HOH C 3 .   ? -12.317 -6.660  -0.227  1.000 28.938 0 224 HOH AAA O   1 ? 
HETATM 814 O  O   . HOH C 3 .   ? -4.708  -0.967  -18.916 1.000 17.070 0 225 HOH AAA O   1 ? 
HETATM 815 O  O   . HOH C 3 .   ? -20.072 4.923   -16.378 1.000 18.844 0 226 HOH AAA O   1 ? 
HETATM 816 O  O   . HOH C 3 .   ? -20.979 10.638  -7.329  1.000 18.076 0 227 HOH AAA O   1 ? 
HETATM 817 O  O   . HOH C 3 .   ? -5.838  6.855   -23.246 1.000 22.626 0 228 HOH AAA O   1 ? 
HETATM 818 O  O   . HOH C 3 .   ? -21.725 7.633   -18.580 1.000 33.293 0 229 HOH AAA O   1 ? 
HETATM 819 O  O   . HOH C 3 .   ? -20.269 13.472  -7.428  1.000 24.295 0 230 HOH AAA O   1 ? 
HETATM 820 O  O   . HOH C 3 .   ? -20.036 0.373   6.184   1.000 32.788 0 231 HOH AAA O   1 ? 
HETATM 821 O  O   . HOH C 3 .   ? -9.553  9.381   7.282   1.000 24.006 0 232 HOH AAA O   1 ? 
HETATM 822 O  O   . HOH C 3 .   ? -1.076  8.242   -17.171 1.000 27.424 0 233 HOH AAA O   1 ? 
HETATM 823 O  O   . HOH C 3 .   ? -14.734 12.434  3.246   1.000 25.872 0 234 HOH AAA O   1 ? 
HETATM 824 O  O   . HOH C 3 .   ? -5.627  17.413  -8.139  1.000 33.143 0 235 HOH AAA O   1 ? 
HETATM 825 O  O   . HOH C 3 .   ? -0.317  0.101   -3.722  1.000 26.108 0 236 HOH AAA O   1 ? 
HETATM 826 O  O   . HOH C 3 .   ? -21.022 -6.876  -10.967 1.000 31.517 0 237 HOH AAA O   1 ? 
HETATM 827 O  O   . HOH C 3 .   ? -5.772  11.028  -9.505  1.000 15.339 0 238 HOH AAA O   1 ? 
HETATM 828 O  O   . HOH C 3 .   ? -18.027 6.561   -13.970 1.000 14.612 0 239 HOH AAA O   1 ? 
HETATM 829 O  O   . HOH C 3 .   ? -22.157 -4.813  -6.653  1.000 30.327 0 240 HOH AAA O   1 ? 
HETATM 830 O  O   . HOH C 3 .   ? -16.970 2.610   -10.752 1.000 12.565 0 241 HOH AAA O   1 ? 
HETATM 831 O  O   . HOH C 3 .   ? -10.553 -1.780  -22.855 1.000 14.665 0 242 HOH AAA O   1 ? 
HETATM 832 O  O   . HOH C 3 .   ? -14.887 -5.518  0.483   1.000 26.901 0 243 HOH AAA O   1 ? 
HETATM 833 O  O   . HOH C 3 .   ? -12.410 -8.064  -12.266 1.000 35.233 0 244 HOH AAA O   1 ? 
HETATM 834 O  O   . HOH C 3 .   ? 5.530   2.286   -9.612  1.000 19.881 0 245 HOH AAA O   1 ? 
HETATM 835 O  O   . HOH C 3 .   ? -12.465 7.649   4.104   1.000 13.420 0 246 HOH AAA O   1 ? 
HETATM 836 O  O   . HOH C 3 .   ? -6.021  -9.077  -3.840  1.000 34.065 0 247 HOH AAA O   1 ? 
HETATM 837 O  O   . HOH C 3 .   ? -3.693  12.224  -4.025  1.000 19.013 0 248 HOH AAA O   1 ? 
HETATM 838 O  O   . HOH C 3 .   ? -11.140 9.901   3.103   1.000 15.326 0 249 HOH AAA O   1 ? 
HETATM 839 O  O   . HOH C 3 .   ? -0.479  0.517   -16.539 1.000 27.980 0 250 HOH AAA O   1 ? 
HETATM 840 O  O   . HOH C 3 .   ? -7.506  9.924   -21.603 1.000 21.942 0 251 HOH AAA O   1 ? 
HETATM 841 O  O   . HOH C 3 .   ? -7.013  10.681  3.657   1.000 18.934 0 252 HOH AAA O   1 ? 
HETATM 842 O  O   . HOH C 3 .   ? -21.225 9.543   -15.587 1.000 27.490 0 253 HOH AAA O   1 ? 
HETATM 843 O  O   . HOH C 3 .   ? 2.075   2.596   -4.207  1.000 23.442 0 254 HOH AAA O   1 ? 
HETATM 844 O  O   . HOH C 3 .   ? -2.768  0.336   -9.602  1.000 12.741 0 255 HOH AAA O   1 ? 
HETATM 845 O  O   . HOH C 3 .   ? 0.103   11.154  -20.142 1.000 32.472 0 256 HOH AAA O   1 ? 
HETATM 846 O  O   . HOH C 3 .   ? -23.662 3.144   -6.117  1.000 28.259 0 257 HOH AAA O   1 ? 
HETATM 847 O  O   . HOH C 3 .   ? 0.861   3.998   2.062   1.000 37.252 0 258 HOH AAA O   1 ? 
HETATM 848 O  O   . HOH C 3 .   ? -11.692 -6.099  -20.857 1.000 24.171 0 259 HOH AAA O   1 ? 
HETATM 849 O  O   . HOH C 3 .   ? -16.054 17.667  -4.542  1.000 38.236 0 260 HOH AAA O   1 ? 
HETATM 850 O  O   . HOH C 3 .   ? -25.444 4.950   -6.673  1.000 17.476 0 261 HOH AAA O   1 ? 
HETATM 851 O  O   . HOH C 3 .   ? -10.893 15.576  -7.756  1.000 28.030 0 262 HOH AAA O   1 ? 
HETATM 852 O  O   . HOH C 3 .   ? -7.433  14.915  -5.150  1.000 17.715 0 263 HOH AAA O   1 ? 
HETATM 853 O  O   . HOH C 3 .   ? -10.422 -7.213  -17.209 1.000 27.409 0 264 HOH AAA O   1 ? 
HETATM 854 O  O   . HOH C 3 .   ? -7.834  -3.613  -13.345 1.000 18.968 0 265 HOH AAA O   1 ? 
HETATM 855 O  O   . HOH C 3 .   ? -23.756 4.522   4.068   1.000 29.946 0 266 HOH AAA O   1 ? 
HETATM 856 O  O   . HOH C 3 .   ? -3.151  -7.194  -5.541  1.000 26.174 0 267 HOH AAA O   1 ? 
HETATM 857 O  O   . HOH C 3 .   ? -15.056 1.486   7.186   1.000 26.669 0 268 HOH AAA O   1 ? 
HETATM 858 O  O   . HOH C 3 .   ? -0.207  4.151   -14.940 1.000 33.009 0 269 HOH AAA O   1 ? 
HETATM 859 O  O   . HOH C 3 .   ? 0.164   5.531   -8.961  1.000 16.826 0 270 HOH AAA O   1 ? 
HETATM 860 O  O   . HOH C 3 .   ? -8.608  17.572  -7.850  1.000 39.197 0 271 HOH AAA O   1 ? 
HETATM 861 O  O   . HOH C 3 .   ? -5.840  -6.814  -7.356  1.000 23.334 0 272 HOH AAA O   1 ? 
HETATM 862 O  O   . HOH C 3 .   ? -5.016  6.618   6.068   1.000 16.102 0 273 HOH AAA O   1 ? 
HETATM 863 O  O   . HOH C 3 .   ? -16.467 7.525   9.453   1.000 41.792 0 274 HOH AAA O   1 ? 
HETATM 864 O  O   . HOH C 3 .   ? -1.201  -3.144  -3.689  1.000 24.771 0 275 HOH AAA O   1 ? 
HETATM 865 O  O   . HOH C 3 .   ? -19.517 -3.858  -20.757 1.000 36.941 0 276 HOH AAA O   1 ? 
HETATM 866 O  O   . HOH C 3 .   ? -6.034  15.616  -20.368 1.000 29.335 0 277 HOH AAA O   1 ? 
HETATM 867 O  O   . HOH C 3 .   ? -22.714 -3.964  -10.004 0.500 24.442 0 278 HOH AAA O   1 ? 
HETATM 868 O  O   . HOH C 3 .   ? -15.545 -2.714  5.703   1.000 21.255 0 279 HOH AAA O   1 ? 
HETATM 869 O  O   . HOH C 3 .   ? -23.401 10.568  -11.980 1.000 32.435 0 280 HOH AAA O   1 ? 
HETATM 870 O  O   . HOH C 3 .   ? -1.308  5.431   -14.348 1.000 28.530 0 281 HOH AAA O   1 ? 
HETATM 871 O  O   . HOH C 3 .   ? -17.620 10.930  -21.219 1.000 40.571 0 282 HOH AAA O   1 ? 
HETATM 872 O  O   . HOH C 3 .   ? -3.036  10.540  2.130   1.000 22.450 0 283 HOH AAA O   1 ? 
HETATM 873 O  O   . HOH C 3 .   ? -19.640 8.423   4.623   1.000 42.818 0 284 HOH AAA O   1 ? 
HETATM 874 O  O   . HOH C 3 .   ? -21.428 3.523   4.981   1.000 27.424 0 285 HOH AAA O   1 ? 
HETATM 875 O  O   . HOH C 3 .   ? -17.165 5.355   -10.471 1.000 12.141 0 286 HOH AAA O   1 ? 
HETATM 876 O  O   . HOH C 3 .   ? -5.386  -6.131  4.333   1.000 27.335 0 287 HOH AAA O   1 ? 
HETATM 877 O  O   . HOH C 3 .   ? -25.410 0.133   -4.992  1.000 28.969 0 288 HOH AAA O   1 ? 
HETATM 878 O  O   . HOH C 3 .   ? -13.154 17.418  -14.309 1.000 37.218 0 289 HOH AAA O   1 ? 
HETATM 879 O  O   . HOH C 3 .   ? -4.940  -4.526  -17.415 1.000 24.345 0 290 HOH AAA O   1 ? 
HETATM 880 O  O   . HOH C 3 .   ? -3.285  9.842   -5.429  1.000 14.507 0 291 HOH AAA O   1 ? 
HETATM 881 O  O   . HOH C 3 .   ? -0.993  14.418  -19.828 1.000 27.474 0 292 HOH AAA O   1 ? 
HETATM 882 O  O   . HOH C 3 .   ? -0.556  9.061   -4.939  1.000 26.058 0 293 HOH AAA O   1 ? 
HETATM 883 O  O   . HOH C 3 .   ? -10.383 11.468  -21.618 1.000 31.117 0 294 HOH AAA O   1 ? 
HETATM 884 O  O   . HOH C 3 .   ? -27.988 11.231  -2.927  1.000 22.924 0 295 HOH AAA O   1 ? 
HETATM 885 O  O   . HOH C 3 .   ? -8.554  2.873   8.020   1.000 14.978 0 296 HOH AAA O   1 ? 
HETATM 886 O  O   . HOH C 3 .   ? -5.560  -3.065  -14.763 1.000 24.732 0 297 HOH AAA O   1 ? 
HETATM 887 O  O   . HOH C 3 .   ? -3.013  7.638   -21.376 1.000 29.404 0 298 HOH AAA O   1 ? 
HETATM 888 O  O   . HOH C 3 .   ? -18.588 -7.480  -10.639 1.000 43.221 0 299 HOH AAA O   1 ? 
HETATM 889 O  O   . HOH C 3 .   ? -9.349  -2.290  8.391   1.000 13.746 0 300 HOH AAA O   1 ? 
HETATM 890 O  O   . HOH C 3 .   ? -4.308  9.163   -7.993  1.000 18.342 0 301 HOH AAA O   1 ? 
HETATM 891 O  O   . HOH C 3 .   ? -10.289 15.116  -18.414 1.000 27.451 0 302 HOH AAA O   1 ? 
HETATM 892 O  O   . HOH C 3 .   ? -29.572 9.501   -2.077  1.000 40.679 0 303 HOH AAA O   1 ? 
HETATM 893 O  O   . HOH C 3 .   ? -23.781 12.336  -5.389  1.000 31.849 0 304 HOH AAA O   1 ? 
HETATM 894 O  O   . HOH C 3 .   ? -24.065 3.371   -3.502  1.000 23.374 0 305 HOH AAA O   1 ? 
HETATM 895 O  O   . HOH C 3 .   ? -21.652 -0.384  -15.479 1.000 49.403 0 306 HOH AAA O   1 ? 
HETATM 896 O  O   . HOH C 3 .   ? -0.216  -1.296  -8.613  1.000 26.319 0 307 HOH AAA O   1 ? 
HETATM 897 O  O   . HOH C 3 .   ? -10.967 2.849   9.637   1.000 27.356 0 308 HOH AAA O   1 ? 
HETATM 898 O  O   . HOH C 3 .   ? -17.137 -8.952  -7.760  1.000 35.746 0 309 HOH AAA O   1 ? 
HETATM 899 O  O   . HOH C 3 .   ? -2.293  -1.287  -17.592 1.000 29.088 0 310 HOH AAA O   1 ? 
HETATM 900 O  O   . HOH C 3 .   ? -12.147 16.807  -16.429 1.000 30.000 0 311 HOH AAA O   1 ? 
HETATM 901 O  O   . HOH C 3 .   ? -2.543  7.799   -8.666  1.000 28.543 0 312 HOH AAA O   1 ? 
HETATM 902 O  O   . HOH C 3 .   ? -10.263 -7.890  -14.212 1.000 30.177 0 313 HOH AAA O   1 ? 
HETATM 903 O  O   . HOH C 3 .   ? -21.809 -4.904  -9.390  0.500 22.000 0 314 HOH AAA O   1 ? 
HETATM 904 O  O   . HOH C 3 .   ? -10.528 -4.741  4.505   1.000 21.455 0 315 HOH AAA O   1 ? 
HETATM 905 O  O   . HOH C 3 .   ? -21.067 6.674   4.677   1.000 38.992 0 316 HOH AAA O   1 ? 
HETATM 906 O  O   . HOH C 3 .   ? -10.317 -9.617  -3.092  1.000 36.449 0 317 HOH AAA O   1 ? 
HETATM 907 O  O   . HOH C 3 .   ? -1.774  4.588   -22.782 1.000 41.152 0 318 HOH AAA O   1 ? 
HETATM 908 O  O   . HOH C 3 .   ? -23.767 1.481   -11.839 1.000 43.389 0 319 HOH AAA O   1 ? 
HETATM 909 O  O   . HOH C 3 .   ? -4.420  4.462   -23.412 1.000 19.471 0 320 HOH AAA O   1 ? 
HETATM 910 O  O   . HOH C 3 .   ? -1.121  -5.370  -5.066  1.000 29.169 0 321 HOH AAA O   1 ? 
HETATM 911 O  O   . HOH C 3 .   ? -9.125  -8.842  -5.278  1.000 35.525 0 322 HOH AAA O   1 ? 
HETATM 912 O  O   . HOH C 3 .   ? -21.255 6.768   -14.568 1.000 21.811 0 323 HOH AAA O   1 ? 
HETATM 913 O  O   . HOH C 3 .   ? -21.356 -2.455  3.895   1.000 40.547 0 324 HOH AAA O   1 ? 
HETATM 914 O  O   . HOH C 3 .   ? -7.104  -6.480  -13.523 1.000 41.863 0 325 HOH AAA O   1 ? 
HETATM 915 O  O   . HOH C 3 .   ? -26.721 5.321   -9.087  1.000 21.563 0 326 HOH AAA O   1 ? 
HETATM 916 O  O   . HOH C 3 .   ? -26.699 2.182   -6.670  1.000 23.563 0 327 HOH AAA O   1 ? 
HETATM 917 O  O   . HOH C 3 .   ? -10.091 -4.560  -22.530 1.000 19.405 0 328 HOH AAA O   1 ? 
HETATM 918 O  O   . HOH C 3 .   ? -23.247 12.151  -7.710  1.000 30.756 0 329 HOH AAA O   1 ? 
HETATM 919 O  O   . HOH C 3 .   ? 2.111   2.105   5.996   1.000 31.130 0 330 HOH AAA O   1 ? 
HETATM 920 O  O   . HOH C 3 .   ? 0.201   0.444   0.155   1.000 25.556 0 331 HOH AAA O   1 ? 
HETATM 921 O  O   . HOH C 3 .   ? -20.141 -8.847  -7.008  1.000 37.683 0 332 HOH AAA O   1 ? 
HETATM 922 O  O   . HOH C 3 .   ? 2.000   0.170   4.100   1.000 25.211 0 333 HOH AAA O   1 ? 
HETATM 923 O  O   . HOH C 3 .   ? -3.740  -10.430 2.829   1.000 39.528 0 334 HOH AAA O   1 ? 
HETATM 924 O  O   . HOH C 3 .   ? -24.087 4.047   -14.049 1.000 42.631 0 335 HOH AAA O   1 ? 
HETATM 925 O  O   . HOH C 3 .   ? -0.490  -0.520  -20.072 1.000 51.706 0 336 HOH AAA O   1 ? 
HETATM 926 O  O   . HOH C 3 .   ? -9.476  10.969  4.962   1.000 27.532 0 337 HOH AAA O   1 ? 
HETATM 927 O  O   . HOH C 3 .   ? -22.202 3.190   -16.721 1.000 37.115 0 338 HOH AAA O   1 ? 
HETATM 928 O  O   . HOH C 3 .   ? -6.438  7.802   10.896  1.000 30.000 0 339 HOH AAA O   1 ? 
HETATM 929 O  O   . HOH C 3 .   ? -7.871  17.664  -5.201  1.000 32.749 0 340 HOH AAA O   1 ? 
HETATM 930 O  O   . HOH C 3 .   ? -26.757 7.215   -11.065 1.000 27.430 0 341 HOH AAA O   1 ? 
HETATM 931 O  O   . HOH C 3 .   ? -8.127  -6.393  5.106   1.000 25.679 0 342 HOH AAA O   1 ? 
HETATM 932 O  O   . HOH C 3 .   ? -25.112 8.449   -12.478 1.000 37.626 0 343 HOH AAA O   1 ? 
HETATM 933 O  O   . HOH C 3 .   ? -13.226 -1.346  -23.416 1.000 18.310 0 344 HOH AAA O   1 ? 
HETATM 934 O  O   . HOH C 3 .   ? 1.844   2.461   0.376   1.000 32.096 0 345 HOH AAA O   1 ? 
HETATM 935 O  O   . HOH C 3 .   ? -4.561  19.562  -22.746 1.000 53.527 0 346 HOH AAA O   1 ? 
HETATM 936 O  O   . HOH C 3 .   ? -23.888 6.338   -14.319 1.000 35.465 0 347 HOH AAA O   1 ? 
HETATM 937 O  O   . HOH C 3 .   ? -4.905  14.015  -5.862  1.000 33.830 0 348 HOH AAA O   1 ? 
HETATM 938 O  O   . HOH C 3 .   ? -2.506  7.627   5.930   1.000 21.653 0 349 HOH AAA O   1 ? 
HETATM 939 O  O   . HOH C 3 .   ? -2.997  -9.657  -8.101  1.000 73.498 0 350 HOH AAA O   1 ? 
HETATM 940 O  O   . HOH C 3 .   ? -8.643  -8.841  3.768   1.000 39.281 0 351 HOH AAA O   1 ? 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
1   N  N   . SER A 5   ? 0.545 0.708 0.562 0.046  0.129  0.109  -3  SER AAA N   
2   C  CA  . SER A 5   ? 0.452 0.525 0.301 0.055  0.065  0.065  -3  SER AAA CA  
3   C  C   . SER A 5   ? 0.420 0.673 0.357 0.100  -0.038 0.051  -3  SER AAA C   
4   O  O   . SER A 5   ? 0.355 0.670 0.298 0.046  0.069  0.154  -3  SER AAA O   
5   C  CB  . SER A 5   ? 0.591 0.619 0.244 0.001  -0.052 0.067  -3  SER AAA CB  
6   O  OG  . SER A 5   ? 0.632 0.793 0.382 -0.163 0.056  0.127  -3  SER AAA OG  
7   N  N   . PRO A 6   ? 0.313 0.515 0.254 0.041  0.017  0.100  -2  PRO AAA N   
8   C  CA  . PRO A 6   ? 0.314 0.362 0.287 0.080  0.066  0.110  -2  PRO AAA CA  
9   C  C   . PRO A 6   ? 0.297 0.302 0.535 0.010  0.046  -0.050 -2  PRO AAA C   
10  O  O   . PRO A 6   ? 0.648 0.659 0.240 -0.090 0.149  -0.056 -2  PRO AAA O   
11  C  CB  . PRO A 6   ? 0.275 0.354 0.207 0.056  0.047  0.083  -2  PRO AAA CB  
12  C  CG  . PRO A 6   ? 0.289 0.327 0.194 0.046  0.034  0.061  -2  PRO AAA CG  
13  C  CD  . PRO A 6   ? 0.344 0.359 0.209 0.009  0.072  0.057  -2  PRO AAA CD  
14  N  N   . GLU A 7   ? 0.301 0.409 0.222 0.156  0.030  0.090  -1  GLU AAA N   
15  C  CA  . GLU A 7   ? 0.390 0.472 0.190 0.164  0.102  0.028  -1  GLU AAA CA  
16  C  C   . GLU A 7   ? 0.388 0.440 0.197 0.167  0.062  0.024  -1  GLU AAA C   
17  O  O   . GLU A 7   ? 0.422 0.470 0.245 0.176  0.044  -0.020 -1  GLU AAA O   
18  C  CB  . GLU A 7   ? 0.520 0.463 0.194 0.260  0.035  0.083  -1  GLU AAA CB  
19  C  CG  . GLU A 7   ? 0.703 0.498 0.339 0.149  -0.145 -0.045 -1  GLU AAA CG  
20  C  CD  . GLU A 7   ? 0.945 0.849 0.489 -0.021 0.039  -0.127 -1  GLU AAA CD  
21  O  OE1 . GLU A 7   ? 0.691 0.574 0.593 0.142  -0.125 0.086  -1  GLU AAA OE1 
22  O  OE2 . GLU A 7   ? 0.495 0.541 1.179 -0.064 0.077  0.002  -1  GLU AAA OE2 
23  N  N   . PHE A 8   ? 0.313 0.324 0.168 0.132  0.011  -0.003 0   PHE AAA N   
24  C  CA  . PHE A 8   ? 0.311 0.285 0.161 0.112  0.006  -0.016 0   PHE AAA CA  
25  C  C   . PHE A 8   ? 0.270 0.266 0.118 0.093  -0.002 0.010  0   PHE AAA C   
26  O  O   . PHE A 8   ? 0.262 0.230 0.144 0.094  -0.007 0.015  0   PHE AAA O   
27  C  CB  . PHE A 8   ? 0.323 0.265 0.202 0.106  -0.035 -0.015 0   PHE AAA CB  
28  C  CG  . PHE A 8   ? 0.525 0.264 0.217 0.166  -0.048 0.011  0   PHE AAA CG  
29  C  CD1 . PHE A 8   ? 0.684 0.316 0.294 0.183  0.015  -0.079 0   PHE AAA CD1 
30  C  CD2 . PHE A 8   ? 0.524 0.251 0.294 0.122  -0.026 0.074  0   PHE AAA CD2 
31  C  CE1 . PHE A 8   ? 0.815 0.249 0.365 0.153  0.008  -0.075 0   PHE AAA CE1 
32  C  CE2 . PHE A 8   ? 0.765 0.200 0.422 0.163  0.001  0.099  0   PHE AAA CE2 
33  C  CZ  . PHE A 8   ? 0.617 0.409 0.458 0.245  0.041  -0.009 0   PHE AAA CZ  
34  N  N   . ALA A 9   ? 0.262 0.234 0.133 0.091  -0.002 0.006  1   ALA AAA N   
35  C  CA  . ALA A 9   ? 0.264 0.223 0.123 0.080  -0.016 0.007  1   ALA AAA CA  
36  C  C   . ALA A 9   ? 0.256 0.183 0.126 0.056  -0.008 0.006  1   ALA AAA C   
37  O  O   . ALA A 9   ? 0.278 0.192 0.130 0.073  -0.005 0.005  1   ALA AAA O   
38  C  CB  . ALA A 9   ? 0.247 0.279 0.199 0.066  -0.032 -0.016 1   ALA AAA CB  
39  N  N   . ALA A 10  ? 0.227 0.177 0.128 0.050  -0.011 0.006  2   ALA AAA N   
40  C  CA  . ALA A 10  ? 0.223 0.156 0.126 0.049  -0.005 0.005  2   ALA AAA CA  
41  C  C   . ALA A 10  ? 0.207 0.169 0.108 0.029  -0.003 0.012  2   ALA AAA C   
42  O  O   . ALA A 10  ? 0.234 0.163 0.123 0.025  -0.015 0.018  2   ALA AAA O   
43  C  CB  . ALA A 10  ? 0.251 0.174 0.141 0.040  0.008  0.013  2   ALA AAA CB  
44  N  N   . TYR A 11  ? 0.199 0.142 0.117 0.025  -0.006 0.013  3   TYR AAA N   
45  C  CA  . TYR A 11  ? 0.193 0.152 0.107 0.021  -0.007 0.013  3   TYR AAA CA  
46  C  C   . TYR A 11  ? 0.182 0.140 0.119 0.013  0.009  0.003  3   TYR AAA C   
47  O  O   . TYR A 11  ? 0.180 0.146 0.140 0.007  0.005  -0.002 3   TYR AAA O   
48  C  CB  . TYR A 11  ? 0.188 0.156 0.124 0.026  0.005  0.028  3   TYR AAA CB  
49  C  CG  . TYR A 11  ? 0.181 0.158 0.122 0.037  -0.005 0.023  3   TYR AAA CG  
50  C  CD1 . TYR A 11  ? 0.177 0.168 0.128 0.021  0.003  0.025  3   TYR AAA CD1 
51  C  CD2 . TYR A 11  ? 0.187 0.191 0.131 0.032  -0.002 0.020  3   TYR AAA CD2 
52  C  CE1 . TYR A 11  ? 0.193 0.204 0.155 0.031  -0.021 0.045  3   TYR AAA CE1 
53  C  CE2 . TYR A 11  ? 0.201 0.215 0.152 0.069  0.004  0.007  3   TYR AAA CE2 
54  C  CZ  . TYR A 11  ? 0.183 0.206 0.161 0.035  -0.011 0.022  3   TYR AAA CZ  
55  O  OH  . TYR A 11  ? 0.196 0.301 0.174 0.057  -0.028 0.025  3   TYR AAA OH  
56  N  N   . LYS A 12  ? 0.175 0.141 0.125 0.006  -0.002 -0.005 4   LYS AAA N   
57  C  CA  A LYS A 12  ? 0.181 0.138 0.122 0.003  0.008  0.005  4   LYS AAA CA  
58  C  CA  B LYS A 12  ? 0.181 0.139 0.120 0.003  0.009  0.005  4   LYS AAA CA  
59  C  C   . LYS A 12  ? 0.151 0.144 0.125 0.002  0.009  -0.001 4   LYS AAA C   
60  O  O   . LYS A 12  ? 0.162 0.153 0.133 -0.007 -0.007 0.003  4   LYS AAA O   
61  C  CB  A LYS A 12  ? 0.210 0.161 0.121 0.002  0.010  0.003  4   LYS AAA CB  
62  C  CB  B LYS A 12  ? 0.214 0.163 0.120 0.005  0.014  0.005  4   LYS AAA CB  
63  C  CG  A LYS A 12  ? 0.207 0.202 0.172 0.013  0.071  0.007  4   LYS AAA CG  
64  C  CG  B LYS A 12  ? 0.219 0.189 0.169 0.022  0.050  0.002  4   LYS AAA CG  
65  C  CD  A LYS A 12  ? 0.286 0.235 0.267 0.120  0.068  -0.024 4   LYS AAA CD  
66  C  CD  B LYS A 12  ? 0.318 0.330 0.152 0.062  0.068  -0.002 4   LYS AAA CD  
67  C  CE  A LYS A 12  ? 0.351 0.319 0.313 0.097  -0.024 -0.043 4   LYS AAA CE  
68  C  CE  B LYS A 12  ? 0.456 0.322 0.274 0.026  0.109  -0.224 4   LYS AAA CE  
69  N  NZ  A LYS A 12  ? 0.468 0.525 0.416 0.045  0.071  -0.060 4   LYS AAA NZ  
70  N  NZ  B LYS A 12  ? 0.632 0.452 0.287 0.078  0.052  -0.249 4   LYS AAA NZ  
71  N  N   . VAL A 13  ? 0.150 0.133 0.135 0.001  0.000  0.004  5   VAL AAA N   
72  C  CA  . VAL A 13  ? 0.149 0.131 0.131 0.009  0.005  0.001  5   VAL AAA CA  
73  C  C   . VAL A 13  ? 0.151 0.129 0.137 -0.002 0.014  -0.001 5   VAL AAA C   
74  O  O   . VAL A 13  ? 0.152 0.143 0.165 0.007  0.022  -0.002 5   VAL AAA O   
75  C  CB  . VAL A 13  ? 0.149 0.131 0.138 -0.007 0.007  -0.003 5   VAL AAA CB  
76  C  CG1 . VAL A 13  ? 0.140 0.144 0.141 0.006  0.004  -0.012 5   VAL AAA CG1 
77  C  CG2 . VAL A 13  ? 0.163 0.129 0.141 0.016  0.007  0.000  5   VAL AAA CG2 
78  N  N   . THR A 14  ? 0.135 0.126 0.143 0.002  0.008  -0.018 6   THR AAA N   
79  C  CA  . THR A 14  ? 0.128 0.122 0.148 0.009  0.015  -0.022 6   THR AAA CA  
80  C  C   . THR A 14  ? 0.133 0.122 0.144 -0.007 0.012  -0.022 6   THR AAA C   
81  O  O   . THR A 14  ? 0.137 0.147 0.139 -0.009 -0.007 -0.016 6   THR AAA O   
82  C  CB  . THR A 14  ? 0.157 0.141 0.130 0.004  0.003  -0.033 6   THR AAA CB  
83  O  OG1 . THR A 14  ? 0.195 0.164 0.145 0.010  0.003  -0.039 6   THR AAA OG1 
84  C  CG2 . THR A 14  ? 0.174 0.148 0.163 0.009  0.022  -0.039 6   THR AAA CG2 
85  N  N   . LEU A 15  ? 0.124 0.118 0.154 -0.002 0.015  -0.029 7   LEU AAA N   
86  C  CA  . LEU A 15  ? 0.124 0.128 0.142 0.004  0.011  -0.025 7   LEU AAA CA  
87  C  C   . LEU A 15  ? 0.114 0.145 0.149 0.004  0.010  -0.031 7   LEU AAA C   
88  O  O   . LEU A 15  ? 0.134 0.138 0.181 -0.001 0.022  -0.021 7   LEU AAA O   
89  C  CB  . LEU A 15  ? 0.137 0.139 0.157 -0.008 0.005  -0.034 7   LEU AAA CB  
90  C  CG  . LEU A 15  ? 0.154 0.121 0.158 0.007  -0.004 -0.034 7   LEU AAA CG  
91  C  CD1 . LEU A 15  ? 0.182 0.159 0.159 -0.000 -0.012 -0.039 7   LEU AAA CD1 
92  C  CD2 . LEU A 15  ? 0.148 0.157 0.137 0.028  0.011  -0.031 7   LEU AAA CD2 
93  N  N   . VAL A 16  ? 0.110 0.131 0.149 0.002  0.011  -0.032 8   VAL AAA N   
94  C  CA  . VAL A 16  ? 0.119 0.143 0.133 0.006  0.008  -0.041 8   VAL AAA CA  
95  C  C   . VAL A 16  ? 0.123 0.132 0.147 0.007  0.003  -0.030 8   VAL AAA C   
96  O  O   . VAL A 16  ? 0.135 0.164 0.137 0.007  0.005  -0.039 8   VAL AAA O   
97  C  CB  . VAL A 16  ? 0.123 0.137 0.144 0.009  0.024  -0.041 8   VAL AAA CB  
98  C  CG1 . VAL A 16  ? 0.146 0.144 0.125 0.016  0.006  -0.037 8   VAL AAA CG1 
99  C  CG2 . VAL A 16  ? 0.130 0.145 0.146 0.007  0.001  -0.038 8   VAL AAA CG2 
100 N  N   . THR A 17  ? 0.127 0.169 0.151 -0.006 0.003  -0.060 9   THR AAA N   
101 C  CA  . THR A 17  ? 0.122 0.193 0.153 0.009  0.009  -0.063 9   THR AAA CA  
102 C  C   . THR A 17  ? 0.135 0.191 0.156 -0.005 0.008  -0.061 9   THR AAA C   
103 O  O   . THR A 17  ? 0.137 0.198 0.172 0.012  0.012  -0.061 9   THR AAA O   
104 C  CB  . THR A 17  ? 0.118 0.189 0.164 0.005  0.018  -0.071 9   THR AAA CB  
105 O  OG1 . THR A 17  ? 0.127 0.194 0.188 -0.008 0.013  -0.078 9   THR AAA OG1 
106 C  CG2 . THR A 17  ? 0.148 0.175 0.163 -0.002 -0.002 -0.057 9   THR AAA CG2 
107 N  N   . PRO A 18  ? 0.135 0.222 0.167 0.022  -0.000 -0.071 10  PRO AAA N   
108 C  CA  . PRO A 18  ? 0.156 0.244 0.179 0.042  0.005  -0.045 10  PRO AAA CA  
109 C  C   . PRO A 18  ? 0.130 0.253 0.197 0.036  0.003  -0.051 10  PRO AAA C   
110 O  O   . PRO A 18  ? 0.186 0.314 0.276 0.075  0.041  -0.053 10  PRO AAA O   
111 C  CB  . PRO A 18  ? 0.153 0.286 0.202 0.052  0.007  -0.056 10  PRO AAA CB  
112 C  CG  . PRO A 18  ? 0.150 0.254 0.187 0.034  -0.004 -0.059 10  PRO AAA CG  
113 C  CD  . PRO A 18  ? 0.141 0.232 0.165 0.029  0.008  -0.063 10  PRO AAA CD  
114 N  N   . THR A 19  ? 0.129 0.222 0.191 0.002  0.002  -0.072 11  THR AAA N   
115 C  CA  . THR A 19  ? 0.121 0.247 0.215 -0.011 0.002  -0.081 11  THR AAA CA  
116 C  C   . THR A 19  ? 0.128 0.223 0.192 -0.014 0.031  -0.067 11  THR AAA C   
117 O  O   . THR A 19  ? 0.168 0.287 0.205 -0.063 0.015  -0.066 11  THR AAA O   
118 C  CB  . THR A 19  ? 0.158 0.244 0.203 -0.034 -0.002 -0.082 11  THR AAA CB  
119 O  OG1 . THR A 19  ? 0.156 0.243 0.241 -0.019 0.004  -0.079 11  THR AAA OG1 
120 C  CG2 . THR A 19  ? 0.171 0.280 0.242 -0.003 -0.027 -0.075 11  THR AAA CG2 
121 N  N   . GLY A 20  ? 0.111 0.180 0.182 -0.009 0.005  -0.059 12  GLY AAA N   
122 C  CA  . GLY A 20  ? 0.122 0.170 0.170 -0.015 0.019  -0.055 12  GLY AAA CA  
123 C  C   . GLY A 20  ? 0.121 0.167 0.174 -0.011 0.027  -0.058 12  GLY AAA C   
124 O  O   . GLY A 20  ? 0.123 0.179 0.180 0.003  0.021  -0.071 12  GLY AAA O   
125 N  N   . ASN A 21  ? 0.142 0.138 0.148 -0.002 0.015  -0.048 13  ASN AAA N   
126 C  CA  . ASN A 21  ? 0.128 0.127 0.156 -0.002 0.018  -0.036 13  ASN AAA CA  
127 C  C   . ASN A 21  ? 0.147 0.131 0.172 -0.001 0.035  -0.036 13  ASN AAA C   
128 O  O   . ASN A 21  ? 0.157 0.148 0.201 -0.001 0.047  -0.015 13  ASN AAA O   
129 C  CB  . ASN A 21  ? 0.131 0.126 0.145 0.005  0.009  -0.021 13  ASN AAA CB  
130 C  CG  . ASN A 21  ? 0.129 0.126 0.134 0.004  0.007  -0.025 13  ASN AAA CG  
131 O  OD1 . ASN A 21  ? 0.142 0.127 0.140 0.004  0.012  -0.029 13  ASN AAA OD1 
132 N  ND2 . ASN A 21  ? 0.185 0.131 0.130 0.000  -0.003 -0.029 13  ASN AAA ND2 
133 N  N   . VAL A 22  ? 0.140 0.113 0.191 -0.005 0.038  -0.022 14  VAL AAA N   
134 C  CA  . VAL A 22  ? 0.156 0.137 0.187 0.001  0.031  -0.016 14  VAL AAA CA  
135 C  C   . VAL A 22  ? 0.158 0.134 0.191 -0.000 0.033  -0.015 14  VAL AAA C   
136 O  O   . VAL A 22  ? 0.160 0.174 0.221 -0.011 0.031  0.032  14  VAL AAA O   
137 C  CB  . VAL A 22  ? 0.206 0.108 0.227 -0.014 0.041  -0.023 14  VAL AAA CB  
138 C  CG1 . VAL A 22  ? 0.252 0.192 0.251 -0.018 -0.000 -0.029 14  VAL AAA CG1 
139 C  CG2 . VAL A 22  ? 0.208 0.139 0.230 0.006  0.032  -0.051 14  VAL AAA CG2 
140 N  N   . GLU A 23  ? 0.159 0.153 0.183 0.001  0.052  -0.007 15  GLU AAA N   
141 C  CA  . GLU A 23  ? 0.185 0.146 0.182 -0.006 0.054  -0.010 15  GLU AAA CA  
142 C  C   . GLU A 23  ? 0.182 0.168 0.181 -0.009 0.039  0.005  15  GLU AAA C   
143 O  O   . GLU A 23  ? 0.176 0.173 0.262 0.008  0.053  0.020  15  GLU AAA O   
144 C  CB  . GLU A 23  ? 0.227 0.197 0.237 -0.005 0.045  -0.021 15  GLU AAA CB  
145 C  CG  . GLU A 23  ? 0.303 0.249 0.355 0.027  0.033  -0.055 15  GLU AAA CG  
146 C  CD  . GLU A 23  ? 0.609 0.358 0.349 -0.040 -0.136 -0.023 15  GLU AAA CD  
147 O  OE1 . GLU A 23  ? 0.518 0.334 0.291 0.008  0.106  -0.092 15  GLU AAA OE1 
148 O  OE2 . GLU A 23  ? 0.582 0.333 0.426 -0.054 -0.112 -0.019 15  GLU AAA OE2 
149 N  N   . PHE A 24  ? 0.172 0.148 0.167 -0.000 0.034  -0.009 16  PHE AAA N   
150 C  CA  . PHE A 24  ? 0.184 0.127 0.178 -0.006 0.036  0.013  16  PHE AAA CA  
151 C  C   . PHE A 24  ? 0.177 0.136 0.141 -0.005 0.025  -0.003 16  PHE AAA C   
152 O  O   . PHE A 24  ? 0.182 0.141 0.157 0.012  0.017  0.016  16  PHE AAA O   
153 C  CB  . PHE A 24  ? 0.180 0.133 0.205 -0.013 0.024  -0.006 16  PHE AAA CB  
154 C  CG  . PHE A 24  ? 0.188 0.139 0.186 -0.015 0.006  -0.024 16  PHE AAA CG  
155 C  CD1 . PHE A 24  ? 0.220 0.146 0.203 -0.001 -0.003 -0.023 16  PHE AAA CD1 
156 C  CD2 . PHE A 24  ? 0.193 0.197 0.191 -0.014 0.009  -0.049 16  PHE AAA CD2 
157 C  CE1 . PHE A 24  ? 0.256 0.167 0.182 -0.011 -0.028 -0.023 16  PHE AAA CE1 
158 C  CE2 . PHE A 24  ? 0.199 0.184 0.195 -0.016 -0.005 -0.059 16  PHE AAA CE2 
159 C  CZ  . PHE A 24  ? 0.255 0.175 0.188 -0.045 -0.017 -0.020 16  PHE AAA CZ  
160 N  N   . GLN A 25  ? 0.189 0.138 0.139 0.001  0.020  0.013  17  GLN AAA N   
161 C  CA  . GLN A 25  ? 0.188 0.139 0.139 0.005  0.007  0.004  17  GLN AAA CA  
162 C  C   . GLN A 25  ? 0.190 0.143 0.146 0.003  0.008  -0.009 17  GLN AAA C   
163 O  O   . GLN A 25  ? 0.231 0.156 0.200 -0.017 0.031  -0.024 17  GLN AAA O   
164 C  CB  . GLN A 25  ? 0.216 0.141 0.146 0.010  0.017  0.016  17  GLN AAA CB  
165 C  CG  . GLN A 25  ? 0.206 0.169 0.144 0.009  0.019  0.024  17  GLN AAA CG  
166 C  CD  . GLN A 25  ? 0.225 0.158 0.129 0.020  0.010  0.019  17  GLN AAA CD  
167 O  OE1 . GLN A 25  ? 0.220 0.162 0.194 0.021  0.016  0.012  17  GLN AAA OE1 
168 N  NE2 . GLN A 25  ? 0.229 0.162 0.137 0.006  -0.012 0.025  17  GLN AAA NE2 
169 N  N   . CYS A 26  ? 0.191 0.146 0.140 0.009  0.013  -0.007 18  CYS AAA N   
170 C  CA  . CYS A 26  ? 0.206 0.142 0.125 0.009  0.008  -0.008 18  CYS AAA CA  
171 C  C   . CYS A 26  ? 0.206 0.156 0.124 0.020  0.004  0.000  18  CYS AAA C   
172 O  O   . CYS A 26  ? 0.201 0.162 0.130 0.027  0.004  -0.001 18  CYS AAA O   
173 C  CB  . CYS A 26  ? 0.207 0.144 0.129 0.014  0.004  0.008  18  CYS AAA CB  
174 S  SG  . CYS A 26  ? 0.204 0.141 0.132 0.009  0.002  -0.004 18  CYS AAA SG  
175 N  N   . PRO A 27  ? 0.225 0.155 0.146 0.028  0.020  0.006  19  PRO AAA N   
176 C  CA  . PRO A 27  ? 0.231 0.169 0.140 0.036  0.003  0.007  19  PRO AAA CA  
177 C  C   . PRO A 27  ? 0.220 0.190 0.143 0.051  0.007  -0.007 19  PRO AAA C   
178 O  O   . PRO A 27  ? 0.210 0.178 0.127 0.036  0.004  -0.006 19  PRO AAA O   
179 C  CB  . PRO A 27  ? 0.292 0.170 0.173 0.065  0.000  0.003  19  PRO AAA CB  
180 C  CG  . PRO A 27  ? 0.318 0.142 0.175 0.033  0.013  0.011  19  PRO AAA CG  
181 C  CD  . PRO A 27  ? 0.264 0.134 0.161 0.018  0.007  -0.004 19  PRO AAA CD  
182 N  N   . ASP A 28  ? 0.222 0.200 0.133 0.058  0.012  -0.004 20  ASP AAA N   
183 C  CA  . ASP A 28  ? 0.206 0.213 0.152 0.062  0.003  -0.015 20  ASP AAA CA  
184 C  C   . ASP A 28  ? 0.191 0.185 0.155 0.043  -0.004 -0.011 20  ASP AAA C   
185 O  O   . ASP A 28  ? 0.220 0.183 0.171 0.041  0.009  -0.011 20  ASP AAA O   
186 C  CB  . ASP A 28  ? 0.210 0.233 0.159 0.040  0.002  -0.018 20  ASP AAA CB  
187 C  CG  . ASP A 28  ? 0.265 0.259 0.201 0.048  -0.034 -0.009 20  ASP AAA CG  
188 O  OD1 . ASP A 28  ? 0.254 0.265 0.207 0.093  -0.028 -0.022 20  ASP AAA OD1 
189 O  OD2 . ASP A 28  ? 0.259 0.370 0.262 0.088  -0.058 -0.054 20  ASP AAA OD2 
190 N  N   . ASP A 29  ? 0.223 0.185 0.141 0.047  0.015  -0.002 21  ASP AAA N   
191 C  CA  . ASP A 29  ? 0.227 0.186 0.158 0.066  0.021  -0.014 21  ASP AAA CA  
192 C  C   . ASP A 29  ? 0.240 0.155 0.156 0.037  0.011  -0.010 21  ASP AAA C   
193 O  O   . ASP A 29  ? 0.278 0.161 0.171 0.053  0.006  -0.011 21  ASP AAA O   
194 C  CB  . ASP A 29  ? 0.256 0.210 0.178 0.096  0.014  -0.022 21  ASP AAA CB  
195 C  CG  . ASP A 29  ? 0.261 0.198 0.228 0.067  0.014  0.005  21  ASP AAA CG  
196 O  OD1 . ASP A 29  ? 0.288 0.192 0.181 0.062  0.011  0.024  21  ASP AAA OD1 
197 O  OD2 . ASP A 29  ? 0.360 0.235 0.294 0.136  0.016  0.040  21  ASP AAA OD2 
198 N  N   . VAL A 30  ? 0.234 0.141 0.148 0.047  0.027  0.002  22  VAL AAA N   
199 C  CA  . VAL A 30  ? 0.228 0.119 0.163 0.026  0.018  -0.004 22  VAL AAA CA  
200 C  C   . VAL A 30  ? 0.195 0.124 0.148 0.016  0.013  -0.006 22  VAL AAA C   
201 O  O   . VAL A 30  ? 0.213 0.140 0.130 0.022  0.012  -0.000 22  VAL AAA O   
202 C  CB  . VAL A 30  ? 0.262 0.146 0.161 0.013  0.028  0.014  22  VAL AAA CB  
203 C  CG1 . VAL A 30  ? 0.235 0.178 0.203 -0.007 0.025  0.036  22  VAL AAA CG1 
204 C  CG2 . VAL A 30  ? 0.250 0.151 0.182 0.016  0.017  0.010  22  VAL AAA CG2 
205 N  N   . TYR A 31  ? 0.195 0.127 0.122 0.006  0.004  -0.006 23  TYR AAA N   
206 C  CA  . TYR A 31  ? 0.167 0.125 0.134 0.008  0.016  0.002  23  TYR AAA CA  
207 C  C   . TYR A 31  ? 0.164 0.123 0.137 -0.010 0.012  -0.005 23  TYR AAA C   
208 O  O   . TYR A 31  ? 0.177 0.133 0.157 -0.002 0.031  -0.002 23  TYR AAA O   
209 C  CB  . TYR A 31  ? 0.173 0.143 0.130 0.010  0.021  0.001  23  TYR AAA CB  
210 C  CG  . TYR A 31  ? 0.171 0.135 0.127 0.023  0.009  0.003  23  TYR AAA CG  
211 C  CD1 . TYR A 31  ? 0.169 0.125 0.126 0.016  0.011  -0.004 23  TYR AAA CD1 
212 C  CD2 . TYR A 31  ? 0.206 0.139 0.159 0.005  0.024  -0.021 23  TYR AAA CD2 
213 C  CE1 . TYR A 31  ? 0.172 0.131 0.155 0.014  0.013  -0.004 23  TYR AAA CE1 
214 C  CE2 . TYR A 31  ? 0.199 0.138 0.175 0.017  0.019  -0.030 23  TYR AAA CE2 
215 C  CZ  . TYR A 31  ? 0.185 0.142 0.165 0.032  0.037  -0.011 23  TYR AAA CZ  
216 O  OH  . TYR A 31  ? 0.216 0.167 0.193 0.035  0.044  -0.027 23  TYR AAA OH  
217 N  N   . ILE A 32  ? 0.165 0.117 0.128 -0.006 0.027  -0.009 24  ILE AAA N   
218 C  CA  . ILE A 32  ? 0.164 0.138 0.115 -0.002 0.019  -0.015 24  ILE AAA CA  
219 C  C   . ILE A 32  ? 0.164 0.126 0.133 -0.000 0.029  -0.014 24  ILE AAA C   
220 O  O   . ILE A 32  ? 0.164 0.134 0.141 -0.014 0.034  -0.018 24  ILE AAA O   
221 C  CB  . ILE A 32  ? 0.149 0.127 0.129 -0.006 0.026  -0.029 24  ILE AAA CB  
222 C  CG1 . ILE A 32  ? 0.156 0.128 0.147 -0.001 0.017  -0.027 24  ILE AAA CG1 
223 C  CG2 . ILE A 32  ? 0.161 0.128 0.146 -0.005 0.016  -0.027 24  ILE AAA CG2 
224 C  CD1 . ILE A 32  ? 0.187 0.148 0.151 0.005  0.009  -0.015 24  ILE AAA CD1 
225 N  N   . LEU A 33  ? 0.149 0.129 0.129 -0.009 0.022  -0.024 25  LEU AAA N   
226 C  CA  . LEU A 33  ? 0.158 0.118 0.152 -0.022 0.028  -0.014 25  LEU AAA CA  
227 C  C   . LEU A 33  ? 0.182 0.144 0.143 -0.025 0.034  -0.025 25  LEU AAA C   
228 O  O   . LEU A 33  ? 0.177 0.142 0.179 -0.025 0.045  -0.023 25  LEU AAA O   
229 C  CB  . LEU A 33  ? 0.159 0.133 0.146 -0.013 0.023  -0.022 25  LEU AAA CB  
230 C  CG  . LEU A 33  ? 0.162 0.135 0.162 -0.032 0.030  -0.031 25  LEU AAA CG  
231 C  CD1 . LEU A 33  ? 0.165 0.155 0.161 -0.018 0.024  -0.037 25  LEU AAA CD1 
232 C  CD2 . LEU A 33  ? 0.176 0.159 0.162 -0.035 0.019  -0.047 25  LEU AAA CD2 
233 N  N   . ASP A 34  ? 0.188 0.126 0.158 -0.024 0.032  -0.012 26  ASP AAA N   
234 C  CA  A ASP A 34  ? 0.228 0.140 0.162 -0.035 0.044  -0.012 26  ASP AAA CA  
235 C  CA  B ASP A 34  ? 0.226 0.129 0.158 -0.022 0.036  -0.013 26  ASP AAA CA  
236 C  C   . ASP A 34  ? 0.234 0.125 0.180 -0.036 0.034  0.005  26  ASP AAA C   
237 O  O   . ASP A 34  ? 0.245 0.148 0.183 -0.041 0.039  -0.007 26  ASP AAA O   
238 C  CB  A ASP A 34  ? 0.233 0.139 0.162 -0.018 0.033  -0.026 26  ASP AAA CB  
239 C  CB  B ASP A 34  ? 0.223 0.128 0.167 -0.010 0.019  0.006  26  ASP AAA CB  
240 C  CG  A ASP A 34  ? 0.247 0.173 0.171 -0.003 0.032  -0.032 26  ASP AAA CG  
241 C  CG  B ASP A 34  ? 0.203 0.132 0.160 -0.003 -0.001 0.004  26  ASP AAA CG  
242 O  OD1 A ASP A 34  ? 0.306 0.217 0.164 0.059  0.055  -0.006 26  ASP AAA OD1 
243 O  OD1 B ASP A 34  ? 0.230 0.382 0.216 0.042  -0.007 -0.066 26  ASP AAA OD1 
244 O  OD2 A ASP A 34  ? 0.325 0.210 0.172 0.042  0.048  -0.031 26  ASP AAA OD2 
245 O  OD2 B ASP A 34  ? 0.227 0.199 0.169 -0.009 0.004  -0.003 26  ASP AAA OD2 
246 N  N   . ALA A 35  ? 0.207 0.132 0.161 -0.022 0.030  -0.006 27  ALA AAA N   
247 C  CA  . ALA A 35  ? 0.259 0.149 0.165 -0.023 0.008  0.004  27  ALA AAA CA  
248 C  C   . ALA A 35  ? 0.219 0.159 0.148 -0.025 0.035  -0.026 27  ALA AAA C   
249 O  O   . ALA A 35  ? 0.251 0.190 0.180 -0.049 0.058  0.003  27  ALA AAA O   
250 C  CB  . ALA A 35  ? 0.238 0.186 0.162 -0.010 0.020  -0.009 27  ALA AAA CB  
251 N  N   . ALA A 36  ? 0.206 0.137 0.164 -0.031 0.032  -0.009 28  ALA AAA N   
252 C  CA  . ALA A 36  ? 0.187 0.165 0.161 -0.031 0.048  -0.030 28  ALA AAA CA  
253 C  C   . ALA A 36  ? 0.220 0.168 0.191 -0.054 0.070  -0.028 28  ALA AAA C   
254 O  O   . ALA A 36  ? 0.218 0.180 0.207 -0.060 0.065  -0.035 28  ALA AAA O   
255 C  CB  . ALA A 36  ? 0.172 0.148 0.177 -0.036 0.039  -0.025 28  ALA AAA CB  
256 N  N   . GLU A 37  ? 0.212 0.161 0.177 -0.058 0.061  -0.044 29  GLU AAA N   
257 C  CA  . GLU A 37  ? 0.220 0.176 0.219 -0.062 0.046  -0.031 29  GLU AAA CA  
258 C  C   . GLU A 37  ? 0.250 0.192 0.241 -0.056 0.026  -0.059 29  GLU AAA C   
259 O  O   . GLU A 37  ? 0.267 0.203 0.248 -0.096 0.074  -0.039 29  GLU AAA O   
260 C  CB  . GLU A 37  ? 0.225 0.192 0.213 -0.059 0.025  -0.070 29  GLU AAA CB  
261 C  CG  . GLU A 37  ? 0.248 0.191 0.209 -0.042 0.056  -0.043 29  GLU AAA CG  
262 C  CD  . GLU A 37  ? 0.286 0.158 0.217 0.008  -0.012 -0.039 29  GLU AAA CD  
263 O  OE1 . GLU A 37  ? 0.354 0.344 0.256 0.076  0.113  0.040  29  GLU AAA OE1 
264 O  OE2 . GLU A 37  ? 0.338 0.184 0.205 -0.005 0.033  -0.038 29  GLU AAA OE2 
265 N  N   . GLU A 38  ? 0.231 0.156 0.207 -0.049 0.049  -0.015 30  GLU AAA N   
266 C  CA  . GLU A 38  ? 0.353 0.168 0.272 -0.064 0.097  0.007  30  GLU AAA CA  
267 C  C   . GLU A 38  ? 0.335 0.195 0.229 -0.078 0.079  0.009  30  GLU AAA C   
268 O  O   . GLU A 38  ? 0.352 0.218 0.266 -0.097 0.096  0.013  30  GLU AAA O   
269 C  CB  . GLU A 38  ? 0.395 0.211 0.256 -0.056 0.053  0.091  30  GLU AAA CB  
270 C  CG  . GLU A 38  ? 0.570 0.376 0.427 0.033  0.112  0.035  30  GLU AAA CG  
271 C  CD  . GLU A 38  ? 0.632 0.518 0.540 -0.025 0.139  0.099  30  GLU AAA CD  
272 O  OE1 . GLU A 38  ? 1.133 0.447 0.575 -0.057 -0.105 0.166  30  GLU AAA OE1 
273 O  OE2 . GLU A 38  ? 0.686 0.388 0.696 -0.092 0.330  0.097  30  GLU AAA OE2 
274 N  N   . GLU A 39  ? 0.289 0.173 0.236 -0.073 0.069  -0.019 31  GLU AAA N   
275 C  CA  . GLU A 39  ? 0.293 0.220 0.206 -0.054 0.072  -0.033 31  GLU AAA CA  
276 C  C   . GLU A 39  ? 0.275 0.246 0.242 -0.076 0.060  -0.030 31  GLU AAA C   
277 O  O   . GLU A 39  ? 0.288 0.326 0.271 -0.018 0.065  -0.029 31  GLU AAA O   
278 C  CB  . GLU A 39  ? 0.318 0.234 0.263 -0.052 0.055  -0.046 31  GLU AAA CB  
279 C  CG  . GLU A 39  ? 0.323 0.227 0.280 -0.084 0.066  -0.022 31  GLU AAA CG  
280 C  CD  . GLU A 39  ? 0.535 0.492 0.357 -0.193 0.008  0.061  31  GLU AAA CD  
281 O  OE1 . GLU A 39  ? 0.510 0.683 0.326 -0.182 0.115  0.083  31  GLU AAA OE1 
282 O  OE2 . GLU A 39  ? 0.536 0.442 0.379 -0.091 0.062  0.015  31  GLU AAA OE2 
283 N  N   . GLY A 40  ? 0.283 0.222 0.232 -0.068 0.071  -0.029 32  GLY AAA N   
284 C  CA  . GLY A 40  ? 0.261 0.276 0.240 -0.056 0.054  -0.005 32  GLY AAA CA  
285 C  C   . GLY A 40  ? 0.212 0.268 0.302 -0.057 0.036  -0.040 32  GLY AAA C   
286 O  O   . GLY A 40  ? 0.218 0.318 0.365 -0.103 0.045  -0.016 32  GLY AAA O   
287 N  N   . ILE A 41  ? 0.210 0.233 0.191 -0.051 0.049  -0.025 33  ILE AAA N   
288 C  CA  . ILE A 41  ? 0.210 0.214 0.198 -0.024 0.042  -0.024 33  ILE AAA CA  
289 C  C   . ILE A 41  ? 0.187 0.198 0.197 -0.028 0.039  -0.045 33  ILE AAA C   
290 O  O   . ILE A 41  ? 0.214 0.258 0.235 0.008  0.052  -0.048 33  ILE AAA O   
291 C  CB  . ILE A 41  ? 0.183 0.219 0.208 -0.034 0.056  -0.043 33  ILE AAA CB  
292 C  CG1 . ILE A 41  ? 0.230 0.232 0.233 -0.050 0.065  -0.062 33  ILE AAA CG1 
293 C  CG2 . ILE A 41  ? 0.210 0.223 0.233 -0.038 0.076  -0.036 33  ILE AAA CG2 
294 C  CD1 . ILE A 41  ? 0.272 0.211 0.234 -0.055 0.055  -0.072 33  ILE AAA CD1 
295 N  N   . ASP A 42  ? 0.168 0.220 0.225 -0.032 0.043  -0.035 34  ASP AAA N   
296 C  CA  . ASP A 42  ? 0.172 0.215 0.216 -0.017 0.039  -0.054 34  ASP AAA CA  
297 C  C   . ASP A 42  ? 0.160 0.211 0.218 -0.017 0.025  -0.065 34  ASP AAA C   
298 O  O   . ASP A 42  ? 0.163 0.218 0.258 -0.016 0.042  -0.059 34  ASP AAA O   
299 C  CB  . ASP A 42  ? 0.160 0.284 0.272 -0.054 0.033  -0.067 34  ASP AAA CB  
300 C  CG  . ASP A 42  ? 0.246 0.255 0.401 -0.025 0.037  -0.077 34  ASP AAA CG  
301 O  OD1 . ASP A 42  ? 0.250 0.241 0.499 -0.031 0.016  -0.019 34  ASP AAA OD1 
302 O  OD2 . ASP A 42  ? 0.212 0.306 0.422 -0.034 0.023  -0.003 34  ASP AAA OD2 
303 N  N   . LEU A 43  ? 0.158 0.205 0.196 -0.019 0.031  -0.074 35  LEU AAA N   
304 C  CA  . LEU A 43  ? 0.164 0.187 0.201 -0.022 0.027  -0.073 35  LEU AAA CA  
305 C  C   . LEU A 43  ? 0.114 0.177 0.173 -0.007 0.006  -0.072 35  LEU AAA C   
306 O  O   . LEU A 43  ? 0.166 0.218 0.203 -0.031 0.016  -0.088 35  LEU AAA O   
307 C  CB  . LEU A 43  ? 0.135 0.187 0.195 -0.025 0.022  -0.071 35  LEU AAA CB  
308 C  CG  . LEU A 43  ? 0.153 0.168 0.179 -0.014 0.038  -0.061 35  LEU AAA CG  
309 C  CD1 . LEU A 43  ? 0.151 0.182 0.196 -0.014 0.024  -0.068 35  LEU AAA CD1 
310 C  CD2 . LEU A 43  ? 0.160 0.165 0.188 -0.021 0.021  -0.067 35  LEU AAA CD2 
311 N  N   . PRO A 44  ? 0.141 0.196 0.189 -0.016 0.002  -0.065 36  PRO AAA N   
312 C  CA  . PRO A 44  ? 0.144 0.231 0.165 -0.011 -0.009 -0.090 36  PRO AAA CA  
313 C  C   . PRO A 44  ? 0.149 0.175 0.168 -0.017 -0.012 -0.069 36  PRO AAA C   
314 O  O   . PRO A 44  ? 0.137 0.179 0.165 -0.011 -0.001 -0.066 36  PRO AAA O   
315 C  CB  . PRO A 44  ? 0.149 0.242 0.183 -0.004 -0.007 -0.056 36  PRO AAA CB  
316 C  CG  . PRO A 44  ? 0.172 0.206 0.197 0.016  -0.023 -0.063 36  PRO AAA CG  
317 C  CD  . PRO A 44  ? 0.137 0.197 0.223 -0.008 -0.008 -0.069 36  PRO AAA CD  
318 N  N   . TYR A 45  ? 0.143 0.207 0.167 -0.018 -0.016 -0.079 37  TYR AAA N   
319 C  CA  . TYR A 45  ? 0.153 0.178 0.172 -0.014 -0.008 -0.066 37  TYR AAA CA  
320 C  C   . TYR A 45  ? 0.158 0.202 0.173 -0.012 -0.009 -0.070 37  TYR AAA C   
321 O  O   . TYR A 45  ? 0.166 0.241 0.195 -0.016 -0.012 -0.096 37  TYR AAA O   
322 C  CB  . TYR A 45  ? 0.181 0.183 0.162 -0.031 0.040  -0.064 37  TYR AAA CB  
323 C  CG  . TYR A 45  ? 0.198 0.168 0.175 -0.032 0.020  -0.058 37  TYR AAA CG  
324 C  CD1 . TYR A 45  ? 0.255 0.173 0.194 -0.045 0.025  -0.069 37  TYR AAA CD1 
325 C  CD2 . TYR A 45  ? 0.243 0.227 0.211 -0.072 0.034  -0.091 37  TYR AAA CD2 
326 C  CE1 . TYR A 45  ? 0.278 0.190 0.202 -0.068 0.006  -0.075 37  TYR AAA CE1 
327 C  CE2 . TYR A 45  ? 0.284 0.236 0.207 -0.077 0.076  -0.067 37  TYR AAA CE2 
328 C  CZ  . TYR A 45  ? 0.275 0.229 0.225 -0.096 0.018  -0.088 37  TYR AAA CZ  
329 O  OH  . TYR A 45  ? 0.350 0.275 0.296 -0.178 0.048  -0.067 37  TYR AAA OH  
330 N  N   . SER A 46  ? 0.150 0.194 0.151 -0.005 -0.008 -0.070 38  SER AAA N   
331 C  CA  A SER A 46  ? 0.183 0.225 0.185 -0.014 0.001  -0.102 38  SER AAA CA  
332 C  CA  B SER A 46  ? 0.191 0.203 0.153 -0.004 0.002  -0.062 38  SER AAA CA  
333 C  C   . SER A 46  ? 0.212 0.182 0.169 -0.011 -0.007 -0.073 38  SER AAA C   
334 O  O   . SER A 46  ? 0.194 0.199 0.199 -0.027 0.010  -0.073 38  SER AAA O   
335 C  CB  A SER A 46  ? 0.167 0.260 0.168 -0.016 0.004  -0.083 38  SER AAA CB  
336 C  CB  B SER A 46  ? 0.195 0.184 0.145 -0.030 0.015  -0.043 38  SER AAA CB  
337 O  OG  A SER A 46  ? 0.218 0.216 0.166 -0.006 -0.003 -0.068 38  SER AAA OG  
338 O  OG  B SER A 46  ? 0.218 0.273 0.140 0.000  -0.029 -0.072 38  SER AAA OG  
339 N  N   . CYS A 47  ? 0.177 0.174 0.159 -0.003 -0.006 -0.064 39  CYS AAA N   
340 C  CA  . CYS A 47  ? 0.204 0.179 0.152 0.008  0.002  -0.072 39  CYS AAA CA  
341 C  C   . CYS A 47  ? 0.169 0.153 0.167 -0.011 0.018  -0.058 39  CYS AAA C   
342 O  O   . CYS A 47  ? 0.199 0.147 0.186 0.002  0.018  -0.054 39  CYS AAA O   
343 C  CB  . CYS A 47  ? 0.205 0.167 0.135 0.003  0.018  -0.054 39  CYS AAA CB  
344 S  SG  . CYS A 47  ? 0.174 0.149 0.137 0.010  0.013  -0.036 39  CYS AAA SG  
345 N  N   . ARG A 48  ? 0.176 0.137 0.150 0.000  0.012  -0.050 40  ARG AAA N   
346 C  CA  . ARG A 48  ? 0.181 0.139 0.169 -0.015 0.034  -0.035 40  ARG AAA CA  
347 C  C   . ARG A 48  ? 0.189 0.117 0.166 -0.000 -0.007 -0.027 40  ARG AAA C   
348 O  O   . ARG A 48  ? 0.195 0.158 0.178 -0.005 0.016  0.001  40  ARG AAA O   
349 C  CB  . ARG A 48  ? 0.205 0.168 0.177 -0.022 0.034  -0.024 40  ARG AAA CB  
350 C  CG  . ARG A 48  ? 0.216 0.174 0.186 -0.048 0.041  -0.048 40  ARG AAA CG  
351 C  CD  . ARG A 48  ? 0.264 0.196 0.209 -0.032 0.062  -0.047 40  ARG AAA CD  
352 N  NE  . ARG A 48  ? 0.284 0.193 0.222 -0.050 0.050  -0.027 40  ARG AAA NE  
353 C  CZ  . ARG A 48  ? 0.318 0.208 0.225 -0.041 0.046  -0.015 40  ARG AAA CZ  
354 N  NH1 . ARG A 48  ? 0.302 0.236 0.233 -0.062 0.065  -0.052 40  ARG AAA NH1 
355 N  NH2 . ARG A 48  ? 0.313 0.279 0.240 -0.050 0.064  -0.010 40  ARG AAA NH2 
356 N  N   . ALA A 49  ? 0.165 0.126 0.153 -0.001 0.015  -0.013 41  ALA AAA N   
357 C  CA  . ALA A 49  ? 0.159 0.131 0.162 0.011  0.025  -0.023 41  ALA AAA CA  
358 C  C   . ALA A 49  ? 0.160 0.126 0.163 0.019  0.015  -0.016 41  ALA AAA C   
359 O  O   . ALA A 49  ? 0.173 0.148 0.233 0.018  0.039  -0.019 41  ALA AAA O   
360 C  CB  . ALA A 49  ? 0.193 0.168 0.170 0.017  0.029  -0.047 41  ALA AAA CB  
361 N  N   . GLY A 50  ? 0.149 0.130 0.129 0.011  0.012  -0.021 42  GLY AAA N   
362 C  CA  . GLY A 50  ? 0.153 0.125 0.116 0.004  0.014  -0.016 42  GLY AAA CA  
363 C  C   . GLY A 50  ? 0.144 0.136 0.123 0.019  0.018  -0.021 42  GLY AAA C   
364 O  O   . GLY A 50  ? 0.159 0.132 0.129 0.003  0.012  -0.010 42  GLY AAA O   
365 N  N   . SER A 51  ? 0.153 0.141 0.119 0.016  0.009  -0.020 43  SER AAA N   
366 C  CA  . SER A 51  ? 0.178 0.137 0.109 0.016  0.005  -0.018 43  SER AAA CA  
367 C  C   . SER A 51  ? 0.186 0.153 0.117 0.020  0.015  -0.014 43  SER AAA C   
368 O  O   . SER A 51  ? 0.225 0.178 0.117 0.054  0.010  -0.018 43  SER AAA O   
369 C  CB  . SER A 51  ? 0.183 0.142 0.124 0.024  0.019  -0.024 43  SER AAA CB  
370 O  OG  . SER A 51  ? 0.185 0.140 0.132 0.020  0.013  -0.023 43  SER AAA OG  
371 N  N   . CYS A 52  ? 0.180 0.145 0.111 0.027  0.009  -0.027 44  CYS AAA N   
372 C  CA  . CYS A 52  ? 0.179 0.163 0.110 0.037  0.004  -0.017 44  CYS AAA CA  
373 C  C   . CYS A 52  ? 0.177 0.144 0.111 0.027  -0.001 -0.021 44  CYS AAA C   
374 O  O   . CYS A 52  ? 0.194 0.141 0.127 0.030  -0.004 -0.024 44  CYS AAA O   
375 C  CB  . CYS A 52  ? 0.183 0.182 0.124 0.042  -0.009 -0.039 44  CYS AAA CB  
376 S  SG  . CYS A 52  ? 0.177 0.171 0.132 0.024  -0.011 -0.046 44  CYS AAA SG  
377 N  N   . SER A 53  ? 0.188 0.161 0.119 0.041  -0.009 -0.030 45  SER AAA N   
378 C  CA  . SER A 53  ? 0.186 0.157 0.132 0.041  -0.006 -0.018 45  SER AAA CA  
379 C  C   . SER A 53  ? 0.182 0.170 0.120 0.038  -0.021 -0.034 45  SER AAA C   
380 O  O   . SER A 53  ? 0.189 0.170 0.139 0.040  0.001  -0.038 45  SER AAA O   
381 C  CB  . SER A 53  ? 0.227 0.185 0.143 0.065  0.005  -0.016 45  SER AAA CB  
382 O  OG  . SER A 53  ? 0.249 0.218 0.136 0.095  -0.016 -0.025 45  SER AAA OG  
383 N  N   . SER A 54  ? 0.174 0.177 0.130 0.027  -0.006 -0.038 46  SER AAA N   
384 C  CA  A SER A 54  ? 0.180 0.199 0.133 0.027  -0.027 -0.045 46  SER AAA CA  
385 C  CA  B SER A 54  ? 0.180 0.181 0.133 0.024  -0.025 -0.042 46  SER AAA CA  
386 C  C   . SER A 54  ? 0.152 0.189 0.136 0.019  -0.016 -0.049 46  SER AAA C   
387 O  O   . SER A 54  ? 0.144 0.202 0.148 0.028  -0.013 -0.053 46  SER AAA O   
388 C  CB  A SER A 54  ? 0.178 0.216 0.167 0.027  -0.037 -0.083 46  SER AAA CB  
389 C  CB  B SER A 54  ? 0.165 0.191 0.167 0.018  -0.037 -0.063 46  SER AAA CB  
390 O  OG  A SER A 54  ? 0.210 0.241 0.157 0.026  -0.024 -0.061 46  SER AAA OG  
391 O  OG  B SER A 54  ? 0.177 0.218 0.168 -0.011 -0.031 -0.060 46  SER AAA OG  
392 N  N   . CYS A 55  ? 0.137 0.158 0.124 0.015  -0.012 -0.036 47  CYS AAA N   
393 C  CA  . CYS A 55  ? 0.125 0.157 0.125 0.005  -0.003 -0.040 47  CYS AAA CA  
394 C  C   . CYS A 55  ? 0.121 0.153 0.117 0.015  -0.003 -0.045 47  CYS AAA C   
395 O  O   . CYS A 55  ? 0.127 0.138 0.124 0.005  -0.002 -0.030 47  CYS AAA O   
396 C  CB  . CYS A 55  ? 0.128 0.150 0.123 0.001  -0.007 -0.044 47  CYS AAA CB  
397 S  SG  . CYS A 55  ? 0.131 0.130 0.127 0.005  -0.002 -0.036 47  CYS AAA SG  
398 N  N   . ALA A 56  ? 0.148 0.140 0.117 0.017  -0.009 -0.030 48  ALA AAA N   
399 C  CA  . ALA A 56  ? 0.146 0.145 0.116 0.012  -0.006 -0.031 48  ALA AAA CA  
400 C  C   . ALA A 56  ? 0.146 0.129 0.135 0.024  -0.019 -0.036 48  ALA AAA C   
401 O  O   . ALA A 56  ? 0.140 0.161 0.138 0.019  -0.015 -0.045 48  ALA AAA O   
402 C  CB  . ALA A 56  ? 0.203 0.163 0.120 0.022  0.001  -0.025 48  ALA AAA CB  
403 N  N   . GLY A 57  ? 0.135 0.131 0.122 0.016  -0.001 -0.030 49  GLY AAA N   
404 C  CA  . GLY A 57  ? 0.131 0.139 0.129 0.018  0.001  -0.034 49  GLY AAA CA  
405 C  C   . GLY A 57  ? 0.129 0.135 0.107 0.019  -0.014 -0.015 49  GLY AAA C   
406 O  O   . GLY A 57  ? 0.155 0.125 0.119 0.014  -0.001 -0.013 49  GLY AAA O   
407 N  N   . LYS A 58  ? 0.130 0.131 0.122 0.015  -0.009 -0.024 50  LYS AAA N   
408 C  CA  . LYS A 58  ? 0.146 0.120 0.134 0.021  -0.004 -0.014 50  LYS AAA CA  
409 C  C   . LYS A 58  ? 0.135 0.114 0.131 -0.001 -0.008 -0.029 50  LYS AAA C   
410 O  O   . LYS A 58  ? 0.137 0.152 0.121 -0.006 -0.008 -0.032 50  LYS AAA O   
411 C  CB  . LYS A 58  ? 0.176 0.122 0.199 0.027  -0.023 -0.012 50  LYS AAA CB  
412 C  CG  . LYS A 58  ? 0.238 0.159 0.224 0.040  -0.042 0.009  50  LYS AAA CG  
413 C  CD  . LYS A 58  ? 0.310 0.366 0.289 0.071  0.005  -0.042 50  LYS AAA CD  
414 C  CE  . LYS A 58  ? 0.538 0.533 0.223 -0.135 -0.035 -0.097 50  LYS AAA CE  
415 N  NZ  . LYS A 58  ? 0.525 0.479 0.552 0.179  -0.082 0.023  50  LYS AAA NZ  
416 N  N   . LEU A 59  ? 0.138 0.128 0.121 0.004  0.002  -0.017 51  LEU AAA N   
417 C  CA  . LEU A 59  ? 0.137 0.121 0.121 -0.004 -0.008 -0.026 51  LEU AAA CA  
418 C  C   . LEU A 59  ? 0.125 0.111 0.143 -0.011 -0.008 -0.011 51  LEU AAA C   
419 O  O   . LEU A 59  ? 0.175 0.134 0.172 -0.020 0.026  -0.024 51  LEU AAA O   
420 C  CB  . LEU A 59  ? 0.127 0.140 0.134 0.012  -0.003 -0.013 51  LEU AAA CB  
421 C  CG  . LEU A 59  ? 0.138 0.143 0.130 0.000  -0.001 -0.025 51  LEU AAA CG  
422 C  CD1 . LEU A 59  ? 0.142 0.166 0.121 0.009  -0.015 -0.026 51  LEU AAA CD1 
423 C  CD2 . LEU A 59  ? 0.134 0.195 0.145 -0.005 -0.006 -0.014 51  LEU AAA CD2 
424 N  N   . LYS A 60  ? 0.131 0.105 0.117 -0.003 -0.008 -0.029 52  LYS AAA N   
425 C  CA  . LYS A 60  ? 0.132 0.121 0.123 0.004  -0.019 -0.022 52  LYS AAA CA  
426 C  C   . LYS A 60  ? 0.123 0.118 0.120 -0.004 -0.010 -0.030 52  LYS AAA C   
427 O  O   . LYS A 60  ? 0.156 0.122 0.146 -0.006 -0.025 -0.033 52  LYS AAA O   
428 C  CB  . LYS A 60  ? 0.142 0.139 0.150 0.012  -0.013 -0.050 52  LYS AAA CB  
429 C  CG  . LYS A 60  ? 0.177 0.226 0.185 0.010  -0.018 -0.061 52  LYS AAA CG  
430 C  CD  . LYS A 60  ? 0.212 0.255 0.299 0.038  -0.062 0.029  52  LYS AAA CD  
431 C  CE  . LYS A 60  ? 0.330 0.265 0.354 0.077  -0.049 0.020  52  LYS AAA CE  
432 N  NZ  . LYS A 60  ? 0.444 0.460 0.372 0.022  -0.068 0.032  52  LYS AAA NZ  
433 N  N   . THR A 61  ? 0.134 0.124 0.126 -0.001 -0.019 -0.023 53  THR AAA N   
434 C  CA  . THR A 61  ? 0.162 0.114 0.103 -0.004 -0.015 0.058  53  THR AAA CA  
435 C  C   . THR A 61  ? 0.142 0.115 0.103 -0.015 -0.019 -0.037 53  THR AAA C   
436 O  O   . THR A 61  ? 0.134 0.135 0.124 -0.009 -0.018 -0.019 53  THR AAA O   
437 C  CB  . THR A 61  ? 0.145 0.146 0.117 -0.002 -0.019 -0.040 53  THR AAA CB  
438 O  OG1 . THR A 61  ? 0.144 0.168 0.155 0.012  -0.011 -0.038 53  THR AAA OG1 
439 C  CG2 . THR A 61  ? 0.152 0.177 0.143 0.013  -0.002 -0.038 53  THR AAA CG2 
440 N  N   . GLY A 62  ? 0.152 0.069 0.152 -0.008 -0.018 -0.029 54  GLY AAA N   
441 C  CA  . GLY A 62  ? 0.163 0.104 0.132 -0.003 -0.020 -0.027 54  GLY AAA CA  
442 C  C   . GLY A 62  ? 0.140 0.135 0.116 -0.004 -0.014 -0.018 54  GLY AAA C   
443 O  O   . GLY A 62  ? 0.154 0.137 0.133 0.008  0.003  -0.023 54  GLY AAA O   
444 N  N   . SER A 63  ? 0.138 0.134 0.131 0.002  -0.014 -0.023 55  SER AAA N   
445 C  CA  . SER A 63  ? 0.135 0.136 0.161 0.001  -0.008 -0.029 55  SER AAA CA  
446 C  C   . SER A 63  ? 0.115 0.134 0.144 0.002  -0.011 -0.019 55  SER AAA C   
447 O  O   . SER A 63  ? 0.133 0.141 0.142 0.008  -0.015 -0.011 55  SER AAA O   
448 C  CB  . SER A 63  ? 0.131 0.158 0.220 0.002  -0.021 -0.045 55  SER AAA CB  
449 O  OG  . SER A 63  ? 0.170 0.186 0.343 -0.014 -0.047 -0.086 55  SER AAA OG  
450 N  N   . LEU A 64  ? 0.126 0.130 0.145 -0.002 -0.003 -0.020 56  LEU AAA N   
451 C  CA  . LEU A 64  ? 0.116 0.133 0.143 0.000  -0.001 -0.014 56  LEU AAA CA  
452 C  C   . LEU A 64  ? 0.122 0.140 0.149 0.000  -0.000 -0.015 56  LEU AAA C   
453 O  O   . LEU A 64  ? 0.159 0.152 0.223 -0.007 0.037  -0.035 56  LEU AAA O   
454 C  CB  . LEU A 64  ? 0.123 0.136 0.134 0.008  -0.010 -0.020 56  LEU AAA CB  
455 C  CG  . LEU A 64  ? 0.128 0.144 0.135 0.022  -0.009 -0.019 56  LEU AAA CG  
456 C  CD1 . LEU A 64  ? 0.154 0.163 0.141 0.026  -0.024 -0.030 56  LEU AAA CD1 
457 C  CD2 . LEU A 64  ? 0.119 0.166 0.163 0.003  -0.007 -0.013 56  LEU AAA CD2 
458 N  N   . ASN A 65  ? 0.122 0.142 0.132 0.003  0.002  -0.017 57  ASN AAA N   
459 C  CA  A ASN A 65  ? 0.120 0.153 0.144 0.003  0.000  -0.028 57  ASN AAA CA  
460 C  CA  B ASN A 65  ? 0.114 0.152 0.144 0.007  -0.001 -0.032 57  ASN AAA CA  
461 C  C   . ASN A 65  ? 0.117 0.132 0.142 0.010  0.004  -0.024 57  ASN AAA C   
462 O  O   . ASN A 65  ? 0.132 0.161 0.136 -0.009 0.004  -0.020 57  ASN AAA O   
463 C  CB  A ASN A 65  ? 0.126 0.159 0.164 0.020  -0.005 -0.029 57  ASN AAA CB  
464 C  CB  B ASN A 65  ? 0.129 0.157 0.138 0.008  0.005  -0.001 57  ASN AAA CB  
465 C  CG  A ASN A 65  ? 0.157 0.169 0.153 0.037  0.002  0.001  57  ASN AAA CG  
466 C  CG  B ASN A 65  ? 0.117 0.184 0.143 0.017  -0.010 0.009  57  ASN AAA CG  
467 O  OD1 A ASN A 65  ? 0.142 0.166 0.155 0.031  0.013  0.008  57  ASN AAA OD1 
468 O  OD1 B ASN A 65  ? 0.124 0.145 0.164 0.020  -0.005 -0.022 57  ASN AAA OD1 
469 N  ND2 A ASN A 65  ? 0.226 0.210 0.185 0.087  0.043  0.010  57  ASN AAA ND2 
470 N  ND2 B ASN A 65  ? 0.117 0.206 0.189 0.024  -0.013 -0.036 57  ASN AAA ND2 
471 N  N   . GLN A 66  ? 0.120 0.135 0.146 0.002  0.001  -0.009 58  GLN AAA N   
472 C  CA  . GLN A 66  ? 0.121 0.137 0.151 -0.000 -0.005 -0.015 58  GLN AAA CA  
473 C  C   . GLN A 66  ? 0.126 0.138 0.153 -0.009 -0.005 -0.006 58  GLN AAA C   
474 O  O   . GLN A 66  ? 0.144 0.145 0.149 0.001  0.002  -0.014 58  GLN AAA O   
475 C  CB  . GLN A 66  ? 0.132 0.146 0.145 -0.009 -0.001 -0.009 58  GLN AAA CB  
476 C  CG  . GLN A 66  ? 0.132 0.159 0.146 0.009  0.004  0.009  58  GLN AAA CG  
477 C  CD  . GLN A 66  ? 0.135 0.138 0.145 0.007  0.004  -0.007 58  GLN AAA CD  
478 O  OE1 . GLN A 66  ? 0.142 0.135 0.167 0.016  -0.012 -0.014 58  GLN AAA OE1 
479 N  NE2 . GLN A 66  ? 0.152 0.140 0.147 0.008  -0.015 -0.001 58  GLN AAA NE2 
480 N  N   . ASP A 67  ? 0.128 0.154 0.147 0.003  -0.002 -0.012 59  ASP AAA N   
481 C  CA  . ASP A 67  ? 0.123 0.172 0.162 0.009  0.009  -0.011 59  ASP AAA CA  
482 C  C   . ASP A 67  ? 0.128 0.167 0.151 0.010  0.009  -0.009 59  ASP AAA C   
483 O  O   . ASP A 67  ? 0.140 0.203 0.159 0.006  0.026  -0.019 59  ASP AAA O   
484 C  CB  . ASP A 67  ? 0.121 0.211 0.181 0.013  0.018  -0.012 59  ASP AAA CB  
485 C  CG  . ASP A 67  ? 0.147 0.221 0.172 0.010  0.013  -0.012 59  ASP AAA CG  
486 O  OD1 . ASP A 67  ? 0.184 0.257 0.227 -0.039 -0.040 0.017  59  ASP AAA OD1 
487 O  OD2 . ASP A 67  ? 0.144 0.258 0.189 0.029  0.004  -0.015 59  ASP AAA OD2 
488 N  N   . ASP A 68  ? 0.123 0.145 0.156 0.007  0.010  -0.023 60  ASP AAA N   
489 C  CA  . ASP A 68  ? 0.139 0.155 0.150 0.010  0.006  -0.029 60  ASP AAA CA  
490 C  C   . ASP A 68  ? 0.148 0.147 0.134 -0.006 -0.001 -0.017 60  ASP AAA C   
491 O  O   . ASP A 68  ? 0.213 0.178 0.177 0.012  -0.021 -0.039 60  ASP AAA O   
492 C  CB  . ASP A 68  ? 0.146 0.146 0.164 0.017  -0.004 -0.028 60  ASP AAA CB  
493 C  CG  . ASP A 68  ? 0.156 0.160 0.181 0.020  0.003  -0.012 60  ASP AAA CG  
494 O  OD1 . ASP A 68  ? 0.164 0.183 0.275 0.032  0.001  0.015  60  ASP AAA OD1 
495 O  OD2 . ASP A 68  ? 0.192 0.166 0.190 0.042  0.021  -0.008 60  ASP AAA OD2 
496 N  N   . GLN A 69  ? 0.139 0.151 0.136 -0.003 0.004  -0.019 61  GLN AAA N   
497 C  CA  . GLN A 69  ? 0.141 0.166 0.142 -0.001 0.006  0.000  61  GLN AAA CA  
498 C  C   . GLN A 69  ? 0.150 0.165 0.144 0.003  0.011  -0.002 61  GLN AAA C   
499 O  O   . GLN A 69  ? 0.160 0.220 0.151 -0.015 0.014  0.003  61  GLN AAA O   
500 C  CB  . GLN A 69  ? 0.145 0.182 0.136 0.018  0.006  0.019  61  GLN AAA CB  
501 C  CG  . GLN A 69  ? 0.174 0.175 0.130 0.017  0.008  -0.012 61  GLN AAA CG  
502 C  CD  . GLN A 69  ? 0.165 0.149 0.143 0.013  0.025  -0.010 61  GLN AAA CD  
503 O  OE1 . GLN A 69  ? 0.190 0.142 0.136 0.004  0.012  -0.008 61  GLN AAA OE1 
504 N  NE2 . GLN A 69  ? 0.187 0.216 0.191 -0.009 0.012  0.020  61  GLN AAA NE2 
505 N  N   . SER A 70  ? 0.160 0.146 0.137 -0.008 0.010  -0.013 62  SER AAA N   
506 C  CA  . SER A 70  ? 0.181 0.148 0.139 -0.004 0.016  -0.020 62  SER AAA CA  
507 C  C   . SER A 70  ? 0.198 0.135 0.139 -0.001 0.015  -0.016 62  SER AAA C   
508 O  O   . SER A 70  ? 0.228 0.169 0.159 -0.012 0.028  0.009  62  SER AAA O   
509 C  CB  . SER A 70  ? 0.171 0.178 0.128 0.012  0.022  -0.007 62  SER AAA CB  
510 O  OG  . SER A 70  ? 0.181 0.153 0.154 0.009  0.009  -0.022 62  SER AAA OG  
511 N  N   . PHE A 71  ? 0.191 0.146 0.128 0.008  0.019  -0.009 63  PHE AAA N   
512 C  CA  . PHE A 71  ? 0.230 0.147 0.121 -0.000 0.010  0.001  63  PHE AAA CA  
513 C  C   . PHE A 71  ? 0.207 0.149 0.132 0.002  0.023  0.003  63  PHE AAA C   
514 O  O   . PHE A 71  ? 0.284 0.157 0.124 0.016  0.029  0.007  63  PHE AAA O   
515 C  CB  . PHE A 71  ? 0.235 0.152 0.130 0.007  0.002  -0.012 63  PHE AAA CB  
516 C  CG  . PHE A 71  ? 0.247 0.214 0.145 0.036  0.002  0.022  63  PHE AAA CG  
517 C  CD1 . PHE A 71  ? 0.313 0.393 0.152 0.089  -0.005 0.017  63  PHE AAA CD1 
518 C  CD2 . PHE A 71  ? 0.251 0.200 0.209 0.027  0.000  -0.010 63  PHE AAA CD2 
519 C  CE1 . PHE A 71  ? 0.397 0.367 0.222 0.122  0.018  0.077  63  PHE AAA CE1 
520 C  CE2 . PHE A 71  ? 0.289 0.246 0.260 0.057  0.034  0.009  63  PHE AAA CE2 
521 C  CZ  . PHE A 71  ? 0.358 0.388 0.236 0.139  -0.017 0.036  63  PHE AAA CZ  
522 N  N   . LEU A 72  ? 0.214 0.137 0.123 0.001  0.033  -0.010 64  LEU AAA N   
523 C  CA  . LEU A 72  ? 0.211 0.130 0.140 0.004  0.026  -0.010 64  LEU AAA CA  
524 C  C   . LEU A 72  ? 0.220 0.159 0.150 -0.005 0.041  -0.005 64  LEU AAA C   
525 O  O   . LEU A 72  ? 0.211 0.160 0.182 -0.014 0.040  0.001  64  LEU AAA O   
526 C  CB  . LEU A 72  ? 0.210 0.127 0.134 0.000  0.022  -0.013 64  LEU AAA CB  
527 C  CG  . LEU A 72  ? 0.205 0.123 0.140 0.010  0.010  -0.019 64  LEU AAA CG  
528 C  CD1 . LEU A 72  ? 0.198 0.121 0.141 0.013  0.023  -0.012 64  LEU AAA CD1 
529 C  CD2 . LEU A 72  ? 0.211 0.146 0.146 0.019  0.021  0.007  64  LEU AAA CD2 
530 N  N   . ASP A 73  ? 0.246 0.151 0.167 -0.014 0.042  -0.007 65  ASP AAA N   
531 C  CA  . ASP A 73  ? 0.244 0.174 0.211 -0.028 0.074  0.011  65  ASP AAA CA  
532 C  C   . ASP A 73  ? 0.238 0.168 0.216 -0.013 0.052  -0.026 65  ASP AAA C   
533 O  O   . ASP A 73  ? 0.232 0.152 0.200 -0.037 0.045  -0.015 65  ASP AAA O   
534 C  CB  . ASP A 73  ? 0.308 0.200 0.207 -0.023 0.092  0.013  65  ASP AAA CB  
535 C  CG  . ASP A 73  ? 0.328 0.215 0.207 -0.006 0.057  0.001  65  ASP AAA CG  
536 O  OD1 . ASP A 73  ? 0.338 0.169 0.234 -0.020 0.069  0.021  65  ASP AAA OD1 
537 O  OD2 . ASP A 73  ? 0.451 0.246 0.249 0.050  0.053  0.034  65  ASP AAA OD2 
538 N  N   . ASP A 74  ? 0.245 0.259 0.271 -0.059 0.080  -0.019 66  ASP AAA N   
539 C  CA  . ASP A 74  ? 0.290 0.226 0.313 -0.050 0.085  -0.051 66  ASP AAA CA  
540 C  C   . ASP A 74  ? 0.228 0.204 0.263 -0.046 0.034  -0.015 66  ASP AAA C   
541 O  O   . ASP A 74  ? 0.271 0.228 0.262 -0.062 0.042  -0.020 66  ASP AAA O   
542 C  CB  . ASP A 74  ? 0.274 0.323 0.366 -0.111 0.081  -0.029 66  ASP AAA CB  
543 C  CG  . ASP A 74  ? 0.276 0.375 0.408 -0.048 0.010  -0.023 66  ASP AAA CG  
544 O  OD1 . ASP A 74  ? 0.275 0.397 0.500 0.001  0.056  -0.036 66  ASP AAA OD1 
545 O  OD2 . ASP A 74  ? 0.308 0.447 0.506 -0.043 0.101  -0.078 66  ASP AAA OD2 
546 N  N   . ASP A 75  ? 0.282 0.215 0.232 -0.043 0.072  0.005  67  ASP AAA N   
547 C  CA  . ASP A 75  ? 0.296 0.188 0.251 -0.063 0.069  0.009  67  ASP AAA CA  
548 C  C   . ASP A 75  ? 0.300 0.150 0.213 -0.043 0.058  -0.015 67  ASP AAA C   
549 O  O   . ASP A 75  ? 0.295 0.164 0.234 -0.071 0.064  -0.023 67  ASP AAA O   
550 C  CB  . ASP A 75  ? 0.402 0.203 0.282 -0.080 0.111  0.058  67  ASP AAA CB  
551 C  CG  . ASP A 75  ? 0.289 0.286 0.379 -0.095 0.027  0.035  67  ASP AAA CG  
552 O  OD1 . ASP A 75  ? 0.322 0.303 0.364 -0.099 0.065  0.064  67  ASP AAA OD1 
553 O  OD2 . ASP A 75  ? 0.585 0.531 0.343 -0.011 0.117  0.090  67  ASP AAA OD2 
554 N  N   . GLN A 76  ? 0.269 0.159 0.196 -0.038 0.065  -0.001 68  GLN AAA N   
555 C  CA  . GLN A 76  ? 0.258 0.137 0.190 -0.014 0.037  0.005  68  GLN AAA CA  
556 C  C   . GLN A 76  ? 0.212 0.149 0.178 -0.038 0.035  -0.003 68  GLN AAA C   
557 O  O   . GLN A 76  ? 0.225 0.138 0.182 -0.031 0.038  -0.004 68  GLN AAA O   
558 C  CB  . GLN A 76  ? 0.240 0.134 0.167 -0.013 0.049  0.008  68  GLN AAA CB  
559 C  CG  . GLN A 76  ? 0.280 0.153 0.178 0.016  0.039  0.016  68  GLN AAA CG  
560 C  CD  . GLN A 76  ? 0.266 0.172 0.193 0.015  0.014  0.035  68  GLN AAA CD  
561 O  OE1 . GLN A 76  ? 0.298 0.161 0.166 0.007  0.025  0.026  68  GLN AAA OE1 
562 N  NE2 . GLN A 76  ? 0.276 0.182 0.249 0.007  0.001  -0.004 68  GLN AAA NE2 
563 N  N   . ILE A 77  ? 0.238 0.140 0.194 -0.022 0.041  -0.003 69  ILE AAA N   
564 C  CA  . ILE A 77  ? 0.252 0.146 0.209 -0.030 0.027  -0.016 69  ILE AAA CA  
565 C  C   . ILE A 77  ? 0.244 0.158 0.212 -0.035 0.027  0.002  69  ILE AAA C   
566 O  O   . ILE A 77  ? 0.277 0.165 0.207 -0.041 0.029  -0.007 69  ILE AAA O   
567 C  CB  . ILE A 77  ? 0.249 0.173 0.254 -0.020 0.017  -0.006 69  ILE AAA CB  
568 C  CG1 . ILE A 77  ? 0.254 0.164 0.228 -0.017 0.026  -0.005 69  ILE AAA CG1 
569 C  CG2 . ILE A 77  ? 0.302 0.212 0.280 -0.006 -0.017 -0.056 69  ILE AAA CG2 
570 C  CD1 . ILE A 77  ? 0.237 0.177 0.189 0.006  0.036  -0.014 69  ILE AAA CD1 
571 N  N   . ASP A 78  ? 0.301 0.182 0.221 -0.079 0.032  -0.029 70  ASP AAA N   
572 C  CA  . ASP A 78  ? 0.289 0.206 0.233 -0.086 0.021  -0.020 70  ASP AAA CA  
573 C  C   . ASP A 78  ? 0.260 0.163 0.242 -0.067 0.006  -0.030 70  ASP AAA C   
574 O  O   . ASP A 78  ? 0.276 0.222 0.255 -0.067 0.010  -0.054 70  ASP AAA O   
575 C  CB  . ASP A 78  ? 0.324 0.204 0.287 -0.113 0.020  -0.024 70  ASP AAA CB  
576 C  CG  . ASP A 78  ? 0.392 0.350 0.331 -0.041 0.035  -0.015 70  ASP AAA CG  
577 O  OD1 . ASP A 78  ? 0.279 0.421 0.460 -0.033 -0.008 0.032  70  ASP AAA OD1 
578 O  OD2 . ASP A 78  ? 0.360 0.482 0.457 -0.178 0.094  -0.085 70  ASP AAA OD2 
579 N  N   . GLU A 79  ? 0.260 0.143 0.201 -0.052 0.032  -0.005 71  GLU AAA N   
580 C  CA  A GLU A 79  ? 0.290 0.105 0.218 -0.047 -0.010 0.030  71  GLU AAA CA  
581 C  CA  B GLU A 79  ? 0.281 0.162 0.220 -0.050 -0.005 0.018  71  GLU AAA CA  
582 C  C   . GLU A 79  ? 0.243 0.165 0.185 -0.007 0.010  -0.002 71  GLU AAA C   
583 O  O   . GLU A 79  ? 0.274 0.156 0.287 0.002  0.042  0.025  71  GLU AAA O   
584 C  CB  A GLU A 79  ? 0.246 0.154 0.229 -0.044 0.021  0.043  71  GLU AAA CB  
585 C  CB  B GLU A 79  ? 0.319 0.305 0.254 -0.013 -0.040 0.015  71  GLU AAA CB  
586 C  CG  A GLU A 79  ? 0.183 0.139 0.231 -0.041 0.004  0.022  71  GLU AAA CG  
587 C  CG  B GLU A 79  ? 0.261 0.290 0.297 -0.045 0.029  0.005  71  GLU AAA CG  
588 C  CD  A GLU A 79  ? 0.197 0.226 0.225 -0.030 -0.022 0.082  71  GLU AAA CD  
589 C  CD  B GLU A 79  ? 0.271 0.181 0.386 0.040  0.053  0.132  71  GLU AAA CD  
590 O  OE1 A GLU A 79  ? 0.215 0.232 0.252 -0.028 -0.026 0.037  71  GLU AAA OE1 
591 O  OE1 B GLU A 79  ? 0.218 0.230 0.241 0.019  0.019  0.127  71  GLU AAA OE1 
592 O  OE2 A GLU A 79  ? 0.314 0.220 0.297 -0.010 0.098  0.097  71  GLU AAA OE2 
593 O  OE2 B GLU A 79  ? 0.464 0.278 0.324 0.054  -0.016 0.054  71  GLU AAA OE2 
594 N  N   . GLY A 80  ? 0.229 0.137 0.172 -0.012 0.018  -0.009 72  GLY AAA N   
595 C  CA  . GLY A 80  ? 0.219 0.142 0.158 -0.008 0.005  -0.022 72  GLY AAA CA  
596 C  C   . GLY A 80  ? 0.178 0.118 0.141 0.008  0.016  -0.010 72  GLY AAA C   
597 O  O   . GLY A 80  ? 0.170 0.141 0.146 0.009  0.017  -0.014 72  GLY AAA O   
598 N  N   . TRP A 81  ? 0.185 0.099 0.145 0.002  0.022  -0.004 73  TRP AAA N   
599 C  CA  . TRP A 81  ? 0.164 0.111 0.130 0.015  0.017  -0.002 73  TRP AAA CA  
600 C  C   . TRP A 81  ? 0.150 0.108 0.127 -0.001 0.013  -0.008 73  TRP AAA C   
601 O  O   . TRP A 81  ? 0.147 0.116 0.147 -0.006 0.008  -0.009 73  TRP AAA O   
602 C  CB  . TRP A 81  ? 0.182 0.108 0.142 0.010  0.010  -0.000 73  TRP AAA CB  
603 C  CG  . TRP A 81  ? 0.184 0.126 0.148 0.022  0.012  0.014  73  TRP AAA CG  
604 C  CD1 . TRP A 81  ? 0.224 0.125 0.205 0.012  0.030  0.017  73  TRP AAA CD1 
605 C  CD2 . TRP A 81  ? 0.217 0.124 0.154 -0.004 0.016  0.016  73  TRP AAA CD2 
606 N  NE1 . TRP A 81  ? 0.229 0.147 0.224 0.014  0.015  0.064  73  TRP AAA NE1 
607 C  CE2 . TRP A 81  ? 0.204 0.155 0.209 0.040  0.001  0.025  73  TRP AAA CE2 
608 C  CE3 . TRP A 81  ? 0.186 0.142 0.175 0.024  -0.004 0.010  73  TRP AAA CE3 
609 C  CZ2 . TRP A 81  ? 0.231 0.170 0.239 0.013  -0.009 0.033  73  TRP AAA CZ2 
610 C  CZ3 . TRP A 81  ? 0.195 0.184 0.217 0.003  0.003  0.031  73  TRP AAA CZ3 
611 C  CH2 . TRP A 81  ? 0.201 0.188 0.220 0.032  -0.008 0.001  73  TRP AAA CH2 
612 N  N   . VAL A 82  ? 0.141 0.110 0.136 0.009  0.001  -0.007 74  VAL AAA N   
613 C  CA  A VAL A 82  ? 0.137 0.106 0.122 0.016  0.005  -0.008 74  VAL AAA CA  
614 C  CA  B VAL A 82  ? 0.149 0.104 0.117 0.003  0.002  -0.004 74  VAL AAA CA  
615 C  C   . VAL A 82  ? 0.133 0.110 0.117 0.009  0.010  -0.014 74  VAL AAA C   
616 O  O   . VAL A 82  ? 0.134 0.118 0.162 0.012  0.002  -0.028 74  VAL AAA O   
617 C  CB  A VAL A 82  ? 0.123 0.094 0.126 0.015  0.014  -0.018 74  VAL AAA CB  
618 C  CB  B VAL A 82  ? 0.137 0.115 0.118 0.002  0.002  -0.009 74  VAL AAA CB  
619 C  CG1 A VAL A 82  ? 0.108 0.118 0.106 -0.003 0.010  -0.006 74  VAL AAA CG1 
620 C  CG1 B VAL A 82  ? 0.153 0.116 0.130 0.018  0.007  -0.013 74  VAL AAA CG1 
621 C  CG2 A VAL A 82  ? 0.145 0.094 0.122 0.002  0.001  0.009  74  VAL AAA CG2 
622 C  CG2 B VAL A 82  ? 0.134 0.108 0.129 -0.001 -0.008 -0.011 74  VAL AAA CG2 
623 N  N   . LEU A 83  ? 0.123 0.106 0.119 0.011  0.005  -0.013 75  LEU AAA N   
624 C  CA  . LEU A 83  ? 0.124 0.109 0.116 0.004  0.004  -0.014 75  LEU AAA CA  
625 C  C   . LEU A 83  ? 0.126 0.114 0.124 0.003  0.000  -0.021 75  LEU AAA C   
626 O  O   . LEU A 83  ? 0.120 0.114 0.126 0.003  0.002  -0.009 75  LEU AAA O   
627 C  CB  . LEU A 83  ? 0.136 0.112 0.118 0.009  0.007  -0.012 75  LEU AAA CB  
628 C  CG  . LEU A 83  ? 0.158 0.116 0.115 -0.004 0.004  -0.016 75  LEU AAA CG  
629 C  CD1 . LEU A 83  ? 0.157 0.145 0.121 0.008  0.015  -0.014 75  LEU AAA CD1 
630 C  CD2 . LEU A 83  ? 0.202 0.154 0.123 0.030  0.020  -0.006 75  LEU AAA CD2 
631 N  N   . THR A 84  ? 0.115 0.110 0.121 0.000  0.000  -0.017 76  THR AAA N   
632 C  CA  . THR A 84  ? 0.129 0.119 0.105 0.001  -0.000 -0.021 76  THR AAA CA  
633 C  C   . THR A 84  ? 0.128 0.117 0.113 -0.010 0.008  -0.013 76  THR AAA C   
634 O  O   . THR A 84  ? 0.137 0.116 0.121 -0.003 0.009  -0.013 76  THR AAA O   
635 C  CB  . THR A 84  ? 0.126 0.126 0.120 -0.002 0.004  -0.017 76  THR AAA CB  
636 O  OG1 . THR A 84  ? 0.118 0.150 0.137 -0.012 0.009  -0.031 76  THR AAA OG1 
637 C  CG2 . THR A 84  ? 0.139 0.133 0.129 0.002  0.000  -0.036 76  THR AAA CG2 
638 N  N   . CYS A 85  ? 0.125 0.111 0.117 0.000  0.007  -0.015 77  CYS AAA N   
639 C  CA  . CYS A 85  ? 0.153 0.101 0.128 -0.007 0.007  -0.020 77  CYS AAA CA  
640 C  C   . CYS A 85  ? 0.156 0.119 0.118 0.002  0.006  -0.011 77  CYS AAA C   
641 O  O   . CYS A 85  ? 0.176 0.111 0.168 0.013  -0.009 -0.018 77  CYS AAA O   
642 C  CB  . CYS A 85  ? 0.148 0.119 0.129 -0.003 0.005  -0.023 77  CYS AAA CB  
643 S  SG  . CYS A 85  ? 0.142 0.127 0.123 0.004  0.008  -0.025 77  CYS AAA SG  
644 N  N   . ALA A 86  ? 0.136 0.113 0.123 0.002  0.012  -0.014 78  ALA AAA N   
645 C  CA  . ALA A 86  ? 0.147 0.128 0.125 0.016  0.007  -0.018 78  ALA AAA CA  
646 C  C   . ALA A 86  ? 0.137 0.141 0.125 0.009  0.009  -0.022 78  ALA AAA C   
647 O  O   . ALA A 86  ? 0.134 0.225 0.162 0.009  0.010  -0.054 78  ALA AAA O   
648 C  CB  . ALA A 86  ? 0.140 0.162 0.129 0.012  0.011  -0.011 78  ALA AAA CB  
649 N  N   . ALA A 87  ? 0.132 0.122 0.111 0.001  0.007  -0.011 79  ALA AAA N   
650 C  CA  . ALA A 87  ? 0.126 0.123 0.120 0.005  0.002  -0.008 79  ALA AAA CA  
651 C  C   . ALA A 87  ? 0.135 0.122 0.121 0.003  0.005  -0.016 79  ALA AAA C   
652 O  O   . ALA A 87  ? 0.141 0.136 0.120 -0.003 0.003  0.000  79  ALA AAA O   
653 C  CB  . ALA A 87  ? 0.130 0.120 0.120 0.004  -0.001 -0.012 79  ALA AAA CB  
654 N  N   . TYR A 88  ? 0.127 0.132 0.119 0.009  0.002  -0.003 80  TYR AAA N   
655 C  CA  . TYR A 88  ? 0.145 0.129 0.112 0.010  0.007  0.001  80  TYR AAA CA  
656 C  C   . TYR A 88  ? 0.132 0.142 0.118 0.011  0.003  -0.007 80  TYR AAA C   
657 O  O   . TYR A 88  ? 0.158 0.143 0.124 0.006  0.003  -0.009 80  TYR AAA O   
658 C  CB  . TYR A 88  ? 0.156 0.148 0.128 0.026  -0.005 0.000  80  TYR AAA CB  
659 C  CG  . TYR A 88  ? 0.153 0.146 0.130 0.029  -0.007 0.002  80  TYR AAA CG  
660 C  CD1 . TYR A 88  ? 0.193 0.145 0.133 0.026  0.008  0.003  80  TYR AAA CD1 
661 C  CD2 . TYR A 88  ? 0.167 0.179 0.148 0.018  0.006  -0.014 80  TYR AAA CD2 
662 C  CE1 . TYR A 88  ? 0.225 0.139 0.160 0.029  -0.012 0.001  80  TYR AAA CE1 
663 C  CE2 . TYR A 88  ? 0.183 0.191 0.162 0.046  0.029  -0.023 80  TYR AAA CE2 
664 C  CZ  . TYR A 88  ? 0.210 0.156 0.156 0.048  0.000  -0.018 80  TYR AAA CZ  
665 O  OH  . TYR A 88  ? 0.252 0.164 0.191 0.057  -0.001 -0.025 80  TYR AAA OH  
666 N  N   . PRO A 89  ? 0.149 0.128 0.123 0.004  0.002  0.000  81  PRO AAA N   
667 C  CA  . PRO A 89  ? 0.148 0.141 0.114 0.024  -0.005 -0.009 81  PRO AAA CA  
668 C  C   . PRO A 89  ? 0.167 0.129 0.137 0.023  -0.009 -0.005 81  PRO AAA C   
669 O  O   . PRO A 89  ? 0.167 0.155 0.134 0.026  -0.007 0.002  81  PRO AAA O   
670 C  CB  . PRO A 89  ? 0.166 0.144 0.128 0.012  -0.005 -0.023 81  PRO AAA CB  
671 C  CG  . PRO A 89  ? 0.183 0.161 0.128 -0.003 0.010  -0.000 81  PRO AAA CG  
672 C  CD  . PRO A 89  ? 0.175 0.136 0.123 0.007  -0.004 -0.003 81  PRO AAA CD  
673 N  N   . VAL A 90  ? 0.153 0.144 0.136 0.023  -0.020 -0.008 82  VAL AAA N   
674 C  CA  . VAL A 90  ? 0.149 0.161 0.145 0.018  -0.020 -0.005 82  VAL AAA CA  
675 C  C   . VAL A 90  ? 0.144 0.158 0.135 0.010  -0.013 -0.005 82  VAL AAA C   
676 O  O   . VAL A 90  ? 0.159 0.200 0.147 0.025  -0.032 -0.013 82  VAL AAA O   
677 C  CB  . VAL A 90  ? 0.151 0.201 0.165 0.004  -0.016 -0.024 82  VAL AAA CB  
678 C  CG1 . VAL A 90  ? 0.172 0.224 0.176 0.017  -0.000 -0.031 82  VAL AAA CG1 
679 C  CG2 . VAL A 90  ? 0.161 0.216 0.172 0.032  0.015  -0.010 82  VAL AAA CG2 
680 N  N   . SER A 91  ? 0.156 0.157 0.118 0.021  -0.027 -0.013 83  SER AAA N   
681 C  CA  . SER A 91  ? 0.159 0.137 0.121 0.005  -0.023 -0.005 83  SER AAA CA  
682 C  C   . SER A 91  ? 0.159 0.130 0.116 0.004  -0.018 -0.004 83  SER AAA C   
683 O  O   . SER A 91  ? 0.156 0.143 0.122 0.007  -0.014 -0.015 83  SER AAA O   
684 C  CB  . SER A 91  ? 0.153 0.164 0.116 0.007  -0.020 -0.006 83  SER AAA CB  
685 O  OG  . SER A 91  ? 0.171 0.141 0.139 0.006  -0.019 -0.002 83  SER AAA OG  
686 N  N   . ASP A 92  ? 0.154 0.141 0.119 0.002  -0.021 -0.007 84  ASP AAA N   
687 C  CA  . ASP A 92  ? 0.162 0.146 0.117 0.002  -0.010 -0.007 84  ASP AAA CA  
688 C  C   . ASP A 92  ? 0.150 0.128 0.134 -0.003 -0.009 -0.016 84  ASP AAA C   
689 O  O   . ASP A 92  ? 0.154 0.137 0.133 -0.004 -0.023 -0.011 84  ASP AAA O   
690 C  CB  . ASP A 92  ? 0.154 0.146 0.130 0.005  -0.020 -0.019 84  ASP AAA CB  
691 C  CG  . ASP A 92  ? 0.177 0.155 0.108 0.001  -0.016 -0.015 84  ASP AAA CG  
692 O  OD1 . ASP A 92  ? 0.188 0.155 0.119 0.014  -0.010 -0.008 84  ASP AAA OD1 
693 O  OD2 . ASP A 92  ? 0.241 0.194 0.124 0.030  0.001  -0.016 84  ASP AAA OD2 
694 N  N   . VAL A 93  ? 0.140 0.129 0.125 -0.005 -0.009 -0.007 85  VAL AAA N   
695 C  CA  . VAL A 93  ? 0.136 0.125 0.126 0.001  -0.017 -0.018 85  VAL AAA CA  
696 C  C   . VAL A 93  ? 0.148 0.121 0.117 -0.009 -0.009 -0.018 85  VAL AAA C   
697 O  O   . VAL A 93  ? 0.145 0.144 0.132 -0.004 -0.008 -0.011 85  VAL AAA O   
698 C  CB  . VAL A 93  ? 0.137 0.127 0.120 -0.006 -0.009 -0.006 85  VAL AAA CB  
699 C  CG1 . VAL A 93  ? 0.135 0.141 0.131 0.003  -0.016 -0.005 85  VAL AAA CG1 
700 C  CG2 . VAL A 93  ? 0.155 0.136 0.144 -0.005 -0.013 -0.030 85  VAL AAA CG2 
701 N  N   . THR A 94  ? 0.129 0.130 0.124 -0.003 -0.013 -0.014 86  THR AAA N   
702 C  CA  . THR A 94  ? 0.135 0.120 0.123 -0.005 -0.001 -0.024 86  THR AAA CA  
703 C  C   . THR A 94  ? 0.114 0.122 0.130 0.000  -0.011 -0.024 86  THR AAA C   
704 O  O   . THR A 94  ? 0.135 0.121 0.131 -0.006 -0.008 -0.027 86  THR AAA O   
705 C  CB  . THR A 94  ? 0.143 0.124 0.130 0.002  -0.003 -0.026 86  THR AAA CB  
706 O  OG1 . THR A 94  ? 0.182 0.150 0.125 -0.003 0.004  -0.035 86  THR AAA OG1 
707 C  CG2 . THR A 94  ? 0.145 0.151 0.148 0.007  0.003  -0.042 86  THR AAA CG2 
708 N  N   . ILE A 95  ? 0.120 0.129 0.117 -0.006 -0.001 -0.026 87  ILE AAA N   
709 C  CA  . ILE A 95  ? 0.117 0.135 0.122 0.004  0.001  -0.029 87  ILE AAA CA  
710 C  C   . ILE A 95  ? 0.120 0.123 0.125 -0.003 0.010  -0.034 87  ILE AAA C   
711 O  O   . ILE A 95  ? 0.116 0.144 0.142 0.005  0.002  -0.029 87  ILE AAA O   
712 C  CB  . ILE A 95  ? 0.122 0.128 0.131 0.002  0.000  -0.045 87  ILE AAA CB  
713 C  CG1 . ILE A 95  ? 0.120 0.134 0.146 0.004  -0.009 -0.031 87  ILE AAA CG1 
714 C  CG2 . ILE A 95  ? 0.129 0.142 0.135 0.008  -0.001 -0.039 87  ILE AAA CG2 
715 C  CD1 . ILE A 95  ? 0.125 0.133 0.171 0.009  0.007  -0.029 87  ILE AAA CD1 
716 N  N   . GLU A 96  ? 0.113 0.126 0.127 0.007  -0.001 -0.033 88  GLU AAA N   
717 C  CA  . GLU A 96  ? 0.122 0.154 0.139 0.019  -0.004 -0.038 88  GLU AAA CA  
718 C  C   . GLU A 96  ? 0.123 0.161 0.126 0.024  -0.001 -0.029 88  GLU AAA C   
719 O  O   . GLU A 96  ? 0.124 0.209 0.137 0.008  -0.000 -0.050 88  GLU AAA O   
720 C  CB  . GLU A 96  ? 0.139 0.171 0.188 0.032  0.007  -0.028 88  GLU AAA CB  
721 C  CG  . GLU A 96  ? 0.201 0.176 0.256 0.025  0.044  -0.055 88  GLU AAA CG  
722 C  CD  . GLU A 96  ? 0.272 0.193 0.309 0.023  0.032  -0.045 88  GLU AAA CD  
723 O  OE1 . GLU A 96  ? 0.294 0.256 0.339 0.027  0.014  -0.014 88  GLU AAA OE1 
724 O  OE2 . GLU A 96  ? 0.223 0.177 0.435 0.018  0.051  -0.077 88  GLU AAA OE2 
725 N  N   . THR A 97  ? 0.126 0.157 0.139 0.015  0.001  -0.045 89  THR AAA N   
726 C  CA  . THR A 97  ? 0.136 0.172 0.126 0.016  -0.002 -0.047 89  THR AAA CA  
727 C  C   . THR A 97  ? 0.130 0.165 0.147 0.022  -0.006 -0.042 89  THR AAA C   
728 O  O   . THR A 97  ? 0.155 0.178 0.139 0.029  -0.010 -0.042 89  THR AAA O   
729 C  CB  . THR A 97  ? 0.140 0.167 0.139 0.016  -0.001 -0.061 89  THR AAA CB  
730 O  OG1 . THR A 97  ? 0.144 0.184 0.151 0.006  0.009  -0.056 89  THR AAA OG1 
731 C  CG2 . THR A 97  ? 0.166 0.153 0.151 -0.006 -0.002 -0.031 89  THR AAA CG2 
732 N  N   . HIS A 98  ? 0.132 0.176 0.130 0.022  -0.008 -0.049 90  HIS AAA N   
733 C  CA  . HIS A 98  ? 0.119 0.205 0.151 0.030  -0.008 -0.057 90  HIS AAA CA  
734 C  C   . HIS A 98  ? 0.173 0.190 0.148 0.018  -0.010 -0.034 90  HIS AAA C   
735 O  O   . HIS A 98  ? 0.161 0.222 0.191 0.051  -0.020 -0.027 90  HIS AAA O   
736 C  CB  . HIS A 98  ? 0.148 0.193 0.189 0.032  -0.005 -0.046 90  HIS AAA CB  
737 C  CG  . HIS A 98  ? 0.114 0.239 0.164 0.036  -0.012 -0.062 90  HIS AAA CG  
738 N  ND1 . HIS A 98  ? 0.160 0.207 0.191 0.010  0.020  -0.059 90  HIS AAA ND1 
739 C  CD2 . HIS A 98  ? 0.146 0.223 0.219 0.023  -0.011 -0.040 90  HIS AAA CD2 
740 C  CE1 . HIS A 98  ? 0.148 0.221 0.190 0.025  0.029  -0.033 90  HIS AAA CE1 
741 N  NE2 . HIS A 98  ? 0.126 0.209 0.216 0.010  0.007  -0.062 90  HIS AAA NE2 
742 N  N   . LYS A 99  ? 0.129 0.235 0.153 0.044  -0.003 -0.044 91  LYS AAA N   
743 C  CA  . LYS A 99  ? 0.170 0.236 0.167 0.055  -0.004 -0.014 91  LYS AAA CA  
744 C  C   . LYS A 99  ? 0.162 0.228 0.157 0.047  -0.012 -0.014 91  LYS AAA C   
745 O  O   . LYS A 99  ? 0.209 0.282 0.194 0.051  -0.015 0.013  91  LYS AAA O   
746 C  CB  . LYS A 99  ? 0.175 0.226 0.185 0.049  -0.013 0.002  91  LYS AAA CB  
747 C  CG  . LYS A 99  ? 0.201 0.269 0.197 0.017  -0.015 -0.064 91  LYS AAA CG  
748 C  CD  . LYS A 99  ? 0.238 0.438 0.289 0.067  -0.011 -0.096 91  LYS AAA CD  
749 C  CE  . LYS A 99  ? 0.492 0.357 0.332 0.074  -0.053 -0.040 91  LYS AAA CE  
750 N  NZ  . LYS A 99  ? 0.492 0.369 0.354 0.093  0.055  -0.051 91  LYS AAA NZ  
751 N  N   . GLU A 100 ? 0.190 0.252 0.170 0.073  -0.012 -0.017 92  GLU AAA N   
752 C  CA  . GLU A 100 ? 0.246 0.275 0.150 0.104  -0.005 0.004  92  GLU AAA CA  
753 C  C   . GLU A 100 ? 0.365 0.290 0.192 0.101  0.023  0.019  92  GLU AAA C   
754 O  O   . GLU A 100 ? 0.337 0.289 0.188 0.116  0.006  0.019  92  GLU AAA O   
755 C  CB  . GLU A 100 ? 0.218 0.314 0.160 0.110  -0.025 -0.021 92  GLU AAA CB  
756 C  CG  . GLU A 100 ? 0.242 0.313 0.146 0.120  -0.018 -0.026 92  GLU AAA CG  
757 C  CD  . GLU A 100 ? 0.248 0.300 0.172 0.093  -0.029 -0.030 92  GLU AAA CD  
758 O  OE1 . GLU A 100 ? 0.261 0.361 0.167 0.077  -0.031 -0.062 92  GLU AAA OE1 
759 O  OE2 . GLU A 100 ? 0.239 0.325 0.174 0.096  -0.036 -0.053 92  GLU AAA OE2 
760 N  N   . GLU A 101 ? 0.985 1.188 0.748 -0.200 0.520  -0.387 93  GLU AAA N   
761 C  CA  . GLU A 101 ? 0.591 0.122 0.664 0.202  -0.078 0.145  93  GLU AAA CA  
762 C  C   . GLU A 101 ? 1.109 1.046 1.210 0.453  0.404  0.487  93  GLU AAA C   
763 O  O   . GLU A 101 ? 0.698 0.691 0.432 0.268  0.196  0.226  93  GLU AAA O   
764 C  CB  . GLU A 101 ? 0.531 0.880 1.708 0.475  0.511  0.091  93  GLU AAA CB  
765 C  CG  . GLU A 101 ? 1.075 1.500 1.096 0.477  0.436  0.302  93  GLU AAA CG  
766 C  CD  . GLU A 101 ? 0.995 1.018 1.264 0.262  0.482  0.036  93  GLU AAA CD  
767 O  OE1 . GLU A 101 ? 0.572 1.127 1.235 0.302  0.346  0.050  93  GLU AAA OE1 
768 O  OE2 . GLU A 101 ? 1.326 1.107 1.270 0.404  0.375  0.378  93  GLU AAA OE2 
769 N  N   . GLU A 102 ? 1.174 1.063 0.276 0.120  0.174  0.189  94  GLU AAA N   
770 C  CA  . GLU A 102 ? 0.908 0.406 1.097 -0.373 0.464  -0.143 94  GLU AAA CA  
771 C  C   . GLU A 102 ? 0.599 1.391 0.957 -0.765 0.503  -0.192 94  GLU AAA C   
772 O  O   . GLU A 102 ? 0.557 1.051 0.739 -0.451 -0.004 -0.315 94  GLU AAA O   
773 C  CB  . GLU A 102 ? 0.862 0.394 0.994 0.094  0.416  -0.220 94  GLU AAA CB  
774 C  CG  . GLU A 102 ? 0.472 0.690 0.292 -0.066 0.031  0.110  94  GLU AAA CG  
775 C  CD  . GLU A 102 ? 0.395 0.218 0.380 0.015  -0.020 -0.042 94  GLU AAA CD  
776 O  OE1 . GLU A 102 ? 0.543 0.246 0.332 -0.067 0.020  0.001  94  GLU AAA OE1 
777 O  OE2 . GLU A 102 ? 0.365 0.233 0.543 0.008  -0.060 -0.024 94  GLU AAA OE2 
778 N  N   . LEU A 103 ? 0.999 0.308 0.793 -0.206 0.043  -0.206 95  LEU AAA N   
779 C  CA  . LEU A 103 ? 1.037 0.390 1.486 0.426  -0.502 -0.186 95  LEU AAA CA  
780 C  C   . LEU A 103 ? 0.813 0.330 0.690 -0.486 0.212  -0.079 95  LEU AAA C   
781 O  O   . LEU A 103 ? 1.273 0.629 1.101 0.470  -0.421 0.005  95  LEU AAA O   
782 C  CB  . LEU A 103 ? 0.726 1.186 0.676 -0.301 -0.020 0.289  95  LEU AAA CB  
783 C  CG  . LEU A 103 ? 0.525 0.220 0.289 -0.170 -0.044 -0.023 95  LEU AAA CG  
784 C  CD1 . LEU A 103 ? 0.466 0.275 0.244 -0.121 0.078  -0.070 95  LEU AAA CD1 
785 C  CD2 . LEU A 103 ? 0.435 0.284 0.249 -0.021 -0.001 -0.090 95  LEU AAA CD2 
786 FE FE1 . FES B .   ? 0.160 0.148 0.125 0.010  0.001  -0.039 101 FES AAA FE1 
787 FE FE2 . FES B .   ? 0.140 0.131 0.119 0.002  0.004  -0.031 101 FES AAA FE2 
788 S  S1  . FES B .   ? 0.149 0.151 0.137 -0.001 0.004  -0.049 101 FES AAA S1  
789 S  S2  . FES B .   ? 0.154 0.139 0.119 0.007  0.004  -0.025 101 FES AAA S2  
790 O  O   . HOH C .   ? 0.202 0.388 0.139 -0.022 0.005  -0.031 201 HOH AAA O   
791 O  O   . HOH C .   ? 0.380 0.380 0.380 0.000  0.000  0.000  202 HOH AAA O   
792 O  O   . HOH C .   ? 0.312 0.136 0.218 0.009  0.015  -0.008 203 HOH AAA O   
793 O  O   . HOH C .   ? 0.409 0.603 0.243 0.102  0.005  0.076  204 HOH AAA O   
794 O  O   . HOH C .   ? 0.511 0.361 0.311 -0.097 0.027  0.047  205 HOH AAA O   
795 O  O   . HOH C .   ? 0.491 0.502 0.510 0.190  -0.164 -0.106 206 HOH AAA O   
796 O  O   . HOH C .   ? 0.350 0.292 0.379 0.041  0.121  -0.064 207 HOH AAA O   
797 O  O   . HOH C .   ? 0.458 0.664 0.663 0.056  0.005  -0.015 208 HOH AAA O   
798 O  O   . HOH C .   ? 0.289 0.188 0.239 -0.042 0.003  -0.018 209 HOH AAA O   
799 O  O   . HOH C .   ? 0.244 0.206 0.225 -0.008 -0.019 -0.024 210 HOH AAA O   
800 O  O   . HOH C .   ? 0.250 0.441 0.506 0.072  0.120  0.021  211 HOH AAA O   
801 O  O   . HOH C .   ? 0.529 0.283 0.421 0.056  0.035  0.090  212 HOH AAA O   
802 O  O   . HOH C .   ? 0.452 0.251 0.223 0.003  -0.056 0.057  213 HOH AAA O   
803 O  O   . HOH C .   ? 0.272 0.231 0.236 -0.047 0.047  -0.075 214 HOH AAA O   
804 O  O   . HOH C .   ? 0.392 0.556 0.373 0.033  0.045  0.164  215 HOH AAA O   
805 O  O   . HOH C .   ? 0.365 0.222 0.281 0.089  0.054  0.014  216 HOH AAA O   
806 O  O   . HOH C .   ? 0.568 0.306 0.389 0.115  0.125  0.087  217 HOH AAA O   
807 O  O   . HOH C .   ? 0.484 0.309 0.195 0.135  -0.041 -0.007 218 HOH AAA O   
808 O  O   . HOH C .   ? 0.273 0.312 0.326 0.028  -0.060 -0.086 219 HOH AAA O   
809 O  O   . HOH C .   ? 0.258 0.370 0.368 0.004  -0.068 0.063  220 HOH AAA O   
810 O  O   . HOH C .   ? 0.473 0.584 0.368 0.089  0.039  0.005  221 HOH AAA O   
811 O  O   . HOH C .   ? 0.199 0.201 0.191 0.058  -0.011 -0.010 222 HOH AAA O   
812 O  O   . HOH C .   ? 0.221 0.335 0.215 0.100  -0.018 -0.018 223 HOH AAA O   
813 O  O   . HOH C .   ? 0.426 0.267 0.406 0.001  0.065  0.089  224 HOH AAA O   
814 O  O   . HOH C .   ? 0.203 0.199 0.247 0.010  0.016  0.029  225 HOH AAA O   
815 O  O   . HOH C .   ? 0.194 0.322 0.200 0.049  -0.037 -0.062 226 HOH AAA O   
816 O  O   . HOH C .   ? 0.240 0.252 0.195 0.091  0.016  -0.020 227 HOH AAA O   
817 O  O   . HOH C .   ? 0.464 0.199 0.197 0.030  0.085  -0.005 228 HOH AAA O   
818 O  O   . HOH C .   ? 0.316 0.478 0.471 0.180  -0.029 0.001  229 HOH AAA O   
819 O  O   . HOH C .   ? 0.252 0.276 0.395 0.030  -0.022 -0.041 230 HOH AAA O   
820 O  O   . HOH C .   ? 0.355 0.424 0.467 0.005  0.177  0.074  231 HOH AAA O   
821 O  O   . HOH C .   ? 0.465 0.214 0.233 0.068  -0.010 -0.037 232 HOH AAA O   
822 O  O   . HOH C .   ? 0.310 0.299 0.433 -0.017 0.042  0.031  233 HOH AAA O   
823 O  O   . HOH C .   ? 0.389 0.312 0.282 -0.000 0.064  -0.121 234 HOH AAA O   
824 O  O   . HOH C .   ? 0.546 0.462 0.252 -0.033 -0.023 -0.064 235 HOH AAA O   
825 O  O   . HOH C .   ? 0.349 0.361 0.282 0.086  0.091  0.012  236 HOH AAA O   
826 O  O   . HOH C .   ? 0.505 0.318 0.375 -0.043 0.078  -0.049 237 HOH AAA O   
827 O  O   . HOH C .   ? 0.224 0.160 0.198 -0.018 -0.027 0.000  238 HOH AAA O   
828 O  O   . HOH C .   ? 0.154 0.241 0.161 0.043  -0.016 -0.064 239 HOH AAA O   
829 O  O   . HOH C .   ? 0.322 0.323 0.507 -0.061 -0.020 -0.086 240 HOH AAA O   
830 O  O   . HOH C .   ? 0.142 0.163 0.173 -0.015 0.015  -0.063 241 HOH AAA O   
831 O  O   . HOH C .   ? 0.227 0.201 0.130 0.022  0.006  -0.029 242 HOH AAA O   
832 O  O   . HOH C .   ? 0.502 0.278 0.242 -0.077 0.019  -0.012 243 HOH AAA O   
833 O  O   . HOH C .   ? 0.634 0.316 0.389 -0.179 -0.043 -0.010 244 HOH AAA O   
834 O  O   . HOH C .   ? 0.158 0.248 0.350 0.020  -0.025 -0.070 245 HOH AAA O   
835 O  O   . HOH C .   ? 0.190 0.176 0.143 -0.001 -0.000 -0.018 246 HOH AAA O   
836 O  O   . HOH C .   ? 0.599 0.234 0.462 0.003  0.094  -0.089 247 HOH AAA O   
837 O  O   . HOH C .   ? 0.252 0.208 0.262 -0.013 0.038  -0.034 248 HOH AAA O   
838 O  O   . HOH C .   ? 0.225 0.191 0.166 -0.007 -0.040 -0.016 249 HOH AAA O   
839 O  O   . HOH C .   ? 0.340 0.470 0.254 0.016  0.026  -0.083 250 HOH AAA O   
840 O  O   . HOH C .   ? 0.416 0.198 0.220 0.038  -0.012 0.003  251 HOH AAA O   
841 O  O   . HOH C .   ? 0.258 0.218 0.244 -0.048 0.041  -0.043 252 HOH AAA O   
842 O  O   . HOH C .   ? 0.249 0.489 0.306 0.119  -0.037 0.023  253 HOH AAA O   
843 O  O   . HOH C .   ? 0.218 0.370 0.302 0.029  -0.032 -0.095 254 HOH AAA O   
844 O  O   . HOH C .   ? 0.172 0.157 0.155 0.007  0.017  -0.012 255 HOH AAA O   
845 O  O   . HOH C .   ? 0.364 0.522 0.347 -0.019 0.158  -0.037 256 HOH AAA O   
846 O  O   . HOH C .   ? 0.468 0.323 0.283 0.106  0.065  -0.067 257 HOH AAA O   
847 O  O   . HOH C .   ? 0.317 0.728 0.370 0.142  -0.023 0.039  258 HOH AAA O   
848 O  O   . HOH C .   ? 0.432 0.250 0.237 0.001  0.047  -0.075 259 HOH AAA O   
849 O  O   . HOH C .   ? 0.560 0.471 0.421 -0.203 0.118  -0.105 260 HOH AAA O   
850 O  O   . HOH C .   ? 0.167 0.282 0.215 0.005  0.003  -0.068 261 HOH AAA O   
851 O  O   . HOH C .   ? 0.426 0.223 0.415 -0.035 -0.073 0.073  262 HOH AAA O   
852 O  O   . HOH C .   ? 0.224 0.271 0.179 -0.077 -0.031 0.024  263 HOH AAA O   
853 O  O   . HOH C .   ? 0.410 0.222 0.410 0.013  0.015  -0.008 264 HOH AAA O   
854 O  O   . HOH C .   ? 0.274 0.221 0.226 0.041  -0.004 -0.078 265 HOH AAA O   
855 O  O   . HOH C .   ? 0.350 0.428 0.359 0.045  0.047  0.026  266 HOH AAA O   
856 O  O   . HOH C .   ? 0.380 0.318 0.296 0.131  0.058  0.015  267 HOH AAA O   
857 O  O   . HOH C .   ? 0.344 0.293 0.376 0.003  0.061  -0.018 268 HOH AAA O   
858 O  O   . HOH C .   ? 0.345 0.472 0.437 -0.082 -0.033 0.095  269 HOH AAA O   
859 O  O   . HOH C .   ? 0.165 0.216 0.258 -0.020 0.026  -0.028 270 HOH AAA O   
860 O  O   . HOH C .   ? 0.682 0.408 0.400 -0.097 0.045  -0.031 271 HOH AAA O   
861 O  O   . HOH C .   ? 0.355 0.181 0.350 0.023  0.043  0.009  272 HOH AAA O   
862 O  O   . HOH C .   ? 0.228 0.241 0.143 -0.037 -0.031 0.008  273 HOH AAA O   
863 O  O   . HOH C .   ? 0.588 0.674 0.326 -0.179 0.085  -0.193 274 HOH AAA O   
864 O  O   . HOH C .   ? 0.299 0.306 0.337 0.039  0.032  -0.008 275 HOH AAA O   
865 O  O   . HOH C .   ? 0.417 0.573 0.414 -0.096 -0.052 -0.105 276 HOH AAA O   
866 O  O   . HOH C .   ? 0.519 0.223 0.373 -0.010 0.103  0.035  277 HOH AAA O   
867 O  O   . HOH C .   ? 0.323 0.209 0.396 -0.018 -0.041 -0.066 278 HOH AAA O   
868 O  O   . HOH C .   ? 0.289 0.231 0.288 -0.046 0.063  0.057  279 HOH AAA O   
869 O  O   . HOH C .   ? 0.329 0.459 0.444 0.129  0.052  0.073  280 HOH AAA O   
870 O  O   . HOH C .   ? 0.218 0.498 0.368 -0.018 -0.007 0.080  281 HOH AAA O   
871 O  O   . HOH C .   ? 0.578 0.674 0.289 0.141  -0.020 0.106  282 HOH AAA O   
872 O  O   . HOH C .   ? 0.236 0.190 0.427 -0.006 0.002  0.014  283 HOH AAA O   
873 O  O   . HOH C .   ? 0.351 0.928 0.347 0.106  0.010  0.102  284 HOH AAA O   
874 O  O   . HOH C .   ? 0.278 0.432 0.332 0.066  0.147  0.091  285 HOH AAA O   
875 O  O   . HOH C .   ? 0.134 0.168 0.160 0.015  0.002  -0.051 286 HOH AAA O   
876 O  O   . HOH C .   ? 0.498 0.289 0.252 0.007  -0.074 -0.003 287 HOH AAA O   
877 O  O   . HOH C .   ? 0.320 0.429 0.352 0.063  0.131  -0.085 288 HOH AAA O   
878 O  O   . HOH C .   ? 0.645 0.218 0.552 0.017  0.063  0.002  289 HOH AAA O   
879 O  O   . HOH C .   ? 0.296 0.275 0.353 0.074  -0.019 -0.056 290 HOH AAA O   
880 O  O   . HOH C .   ? 0.175 0.188 0.188 -0.018 0.008  0.009  291 HOH AAA O   
881 O  O   . HOH C .   ? 0.404 0.282 0.358 -0.075 0.117  0.015  292 HOH AAA O   
882 O  O   . HOH C .   ? 0.207 0.330 0.453 -0.049 0.060  -0.152 293 HOH AAA O   
883 O  O   . HOH C .   ? 0.482 0.428 0.272 -0.023 -0.000 -0.067 294 HOH AAA O   
884 O  O   . HOH C .   ? 0.212 0.427 0.232 -0.014 -0.024 -0.060 295 HOH AAA O   
885 O  O   . HOH C .   ? 0.226 0.163 0.179 0.032  -0.019 0.023  296 HOH AAA O   
886 O  O   . HOH C .   ? 0.367 0.251 0.322 -0.018 0.008  -0.065 297 HOH AAA O   
887 O  O   . HOH C .   ? 0.462 0.322 0.333 -0.006 0.150  0.034  298 HOH AAA O   
888 O  O   . HOH C .   ? 0.605 0.441 0.596 -0.245 0.071  -0.021 299 HOH AAA O   
889 O  O   . HOH C .   ? 0.231 0.150 0.141 0.014  -0.004 0.022  300 HOH AAA O   
890 O  O   . HOH C .   ? 0.254 0.212 0.231 -0.051 -0.046 0.016  301 HOH AAA O   
891 O  O   . HOH C .   ? 0.338 0.253 0.452 0.052  -0.052 -0.010 302 HOH AAA O   
892 O  O   . HOH C .   ? 0.508 0.504 0.533 -0.045 -0.038 -0.043 303 HOH AAA O   
893 O  O   . HOH C .   ? 0.518 0.331 0.361 0.136  0.144  0.007  304 HOH AAA O   
894 O  O   . HOH C .   ? 0.324 0.276 0.288 -0.034 0.005  -0.079 305 HOH AAA O   
895 O  O   . HOH C .   ? 0.505 0.803 0.569 -0.115 -0.057 -0.189 306 HOH AAA O   
896 O  O   . HOH C .   ? 0.245 0.346 0.409 -0.033 -0.015 0.027  307 HOH AAA O   
897 O  O   . HOH C .   ? 0.537 0.240 0.262 0.041  -0.010 0.006  308 HOH AAA O   
898 O  O   . HOH C .   ? 0.688 0.344 0.326 -0.155 0.151  -0.054 309 HOH AAA O   
899 O  O   . HOH C .   ? 0.333 0.369 0.404 0.081  -0.094 -0.053 310 HOH AAA O   
900 O  O   . HOH C .   ? 0.380 0.380 0.380 0.000  0.000  0.000  311 HOH AAA O   
901 O  O   . HOH C .   ? 0.449 0.254 0.382 -0.023 -0.074 -0.030 312 HOH AAA O   
902 O  O   . HOH C .   ? 0.442 0.366 0.338 0.034  -0.055 -0.081 313 HOH AAA O   
903 O  O   . HOH C .   ? 0.284 0.236 0.316 -0.069 0.000  -0.056 314 HOH AAA O   
904 O  O   . HOH C .   ? 0.414 0.197 0.204 0.034  0.002  0.006  315 HOH AAA O   
905 O  O   . HOH C .   ? 0.522 0.506 0.453 0.123  -0.034 -0.164 316 HOH AAA O   
906 O  O   . HOH C .   ? 0.549 0.338 0.499 -0.077 0.052  -0.044 317 HOH AAA O   
907 O  O   . HOH C .   ? 0.602 0.623 0.339 -0.308 -0.031 -0.126 318 HOH AAA O   
908 O  O   . HOH C .   ? 0.467 0.604 0.577 0.020  0.021  -0.235 319 HOH AAA O   
909 O  O   . HOH C .   ? 0.387 0.177 0.177 -0.013 0.062  -0.012 320 HOH AAA O   
910 O  O   . HOH C .   ? 0.420 0.388 0.301 0.149  0.003  0.001  321 HOH AAA O   
911 O  O   . HOH C .   ? 0.600 0.327 0.423 -0.020 0.038  -0.012 322 HOH AAA O   
912 O  O   . HOH C .   ? 0.245 0.383 0.200 0.089  -0.037 -0.063 323 HOH AAA O   
913 O  O   . HOH C .   ? 0.492 0.581 0.467 -0.213 0.237  -0.096 324 HOH AAA O   
914 O  O   . HOH C .   ? 0.680 0.343 0.568 0.065  -0.014 0.005  325 HOH AAA O   
915 O  O   . HOH C .   ? 0.332 0.254 0.234 0.042  -0.054 -0.081 326 HOH AAA O   
916 O  O   . HOH C .   ? 0.266 0.339 0.290 -0.013 0.028  -0.030 327 HOH AAA O   
917 O  O   . HOH C .   ? 0.334 0.204 0.199 0.002  0.028  -0.037 328 HOH AAA O   
918 O  O   . HOH C .   ? 0.338 0.352 0.478 0.066  0.060  -0.080 329 HOH AAA O   
919 O  O   . HOH C .   ? 0.390 0.486 0.307 0.040  0.092  0.048  330 HOH AAA O   
920 O  O   . HOH C .   ? 0.298 0.369 0.304 0.019  -0.079 0.024  331 HOH AAA O   
921 O  O   . HOH C .   ? 0.512 0.325 0.594 -0.085 -0.004 -0.114 332 HOH AAA O   
922 O  O   . HOH C .   ? 0.298 0.423 0.237 0.051  -0.041 0.034  333 HOH AAA O   
923 O  O   . HOH C .   ? 0.564 0.548 0.390 0.050  0.107  0.021  334 HOH AAA O   
924 O  O   . HOH C .   ? 0.322 0.763 0.535 0.085  -0.065 -0.191 335 HOH AAA O   
925 O  O   . HOH C .   ? 0.544 0.627 0.793 -0.035 0.252  -0.017 336 HOH AAA O   
926 O  O   . HOH C .   ? 0.496 0.277 0.274 -0.079 -0.158 -0.003 337 HOH AAA O   
927 O  O   . HOH C .   ? 0.340 0.567 0.504 -0.061 -0.079 0.035  338 HOH AAA O   
928 O  O   . HOH C .   ? 0.380 0.380 0.380 0.000  0.000  0.000  339 HOH AAA O   
929 O  O   . HOH C .   ? 0.495 0.367 0.382 -0.039 -0.084 0.083  340 HOH AAA O   
930 O  O   . HOH C .   ? 0.309 0.461 0.272 -0.057 -0.083 0.003  341 HOH AAA O   
931 O  O   . HOH C .   ? 0.477 0.267 0.231 0.047  -0.068 0.032  342 HOH AAA O   
932 O  O   . HOH C .   ? 0.335 0.566 0.529 -0.006 -0.126 0.042  343 HOH AAA O   
933 O  O   . HOH C .   ? 0.241 0.268 0.187 0.049  0.000  -0.053 344 HOH AAA O   
934 O  O   . HOH C .   ? 0.375 0.371 0.474 0.118  -0.063 0.017  345 HOH AAA O   
935 O  O   . HOH C .   ? 0.485 0.462 1.087 0.004  0.083  0.099  346 HOH AAA O   
936 O  O   . HOH C .   ? 0.265 0.535 0.547 0.023  -0.074 -0.075 347 HOH AAA O   
937 O  O   . HOH C .   ? 0.412 0.407 0.466 0.009  0.118  0.058  348 HOH AAA O   
938 O  O   . HOH C .   ? 0.307 0.273 0.243 -0.009 -0.031 0.009  349 HOH AAA O   
939 O  O   . HOH C .   ? 0.777 1.311 0.704 0.242  -0.249 -0.114 350 HOH AAA O   
940 O  O   . HOH C .   ? 0.703 0.282 0.508 0.028  -0.022 -0.094 351 HOH AAA O   
# 
