data_9FMY
# 
_entry.id   9FMY 
# 
_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   9FMY         pdb_00009fmy 10.2210/pdb9fmy/pdb 
WWPDB D_1292139231 ?            ?                   
# 
_pdbx_audit_revision_history.ordinal             1 
_pdbx_audit_revision_history.data_content_type   'Structure model' 
_pdbx_audit_revision_history.major_revision      1 
_pdbx_audit_revision_history.minor_revision      0 
_pdbx_audit_revision_history.revision_date       2025-04-16 
_pdbx_audit_revision_history.part_number         ? 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
_pdbx_audit_revision_details.details             ? 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9FMY 
_pdbx_database_status.recvd_initial_deposition_date   2024-06-07 
_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              maddalena.paolillo@unina.it 
_pdbx_contact_author.name_first         Maddalena 
_pdbx_contact_author.name_last          Paolillo 
_pdbx_contact_author.name_mi            ? 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0001-6289-8862 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Paolillo, M.' 1 ? 
'Ferraro, G.'  2 ? 
'Merlino, A.'  3 ? 
# 
_citation.abstract                  ? 
_citation.abstract_id_CAS           ? 
_citation.book_id_ISBN              ? 
_citation.book_publisher            ? 
_citation.book_publisher_city       ? 
_citation.book_title                ? 
_citation.coordinate_linkage        ? 
_citation.country                   UK 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            'Inorg Chem Front' 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            ? 
_citation.journal_id_ISSN           2052-1553 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            ? 
_citation.language                  ? 
_citation.page_first                ? 
_citation.page_last                 ? 
_citation.title                     
'Unexpected in crystallo reactivity of the potential drug bis (maltolato) oxidovanadium (IV) with lysozyme' 
_citation.year                      2025 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1039/D4QI01528B 
_citation.pdbx_database_id_PubMed   ? 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Paolillo, M.'  1 ? 
primary 'Ferraro, G.'   2 ? 
primary 'Cipollone, I.' 3 ? 
primary 'Garribba, E.'  4 ? 
primary 'Monti, M.'     5 ? 
primary 'Merlino, A.'   6 ? 
# 
loop_
_entity.id 
_entity.type 
_entity.src_method 
_entity.pdbx_description 
_entity.formula_weight 
_entity.pdbx_number_of_molecules 
_entity.pdbx_ec 
_entity.pdbx_mutation 
_entity.pdbx_fragment 
_entity.details 
1 polymer     nat 'Lysozyme C'                                14201.979 1   3.2.1.17 ? ? ? 
2 non-polymer syn 'bis(maltolato)oxidovanadium(IV)'           541.189   1   ?        ? ? ? 
3 non-polymer syn 'bis(oxidanyl)vanadium'                     84.956    2   ?        ? ? ? 
4 non-polymer syn 'pentakis(oxidanyl)-oxidanylidene-vanadium' 151.978   1   ?        ? ? ? 
5 non-polymer syn 'CHLORIDE ION'                              35.453    4   ?        ? ? ? 
6 non-polymer syn 'SODIUM ION'                                22.990    1   ?        ? ? ? 
7 water       nat water                                       18.015    176 ?        ? ? ? 
# 
_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       
;VFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCS
ALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
;
_entity_poly.pdbx_seq_one_letter_code_can   
;VFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCS
ALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
;
_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 'bis(maltolato)oxidovanadium(IV)'           A1IE3 
3 'bis(oxidanyl)vanadium'                     VVB   
4 'pentakis(oxidanyl)-oxidanylidene-vanadium' A1IE4 
5 'CHLORIDE ION'                              CL    
6 'SODIUM ION'                                NA    
7 water                                       HOH   
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1   VAL n 
1 2   PHE n 
1 3   GLY n 
1 4   ARG n 
1 5   CYS n 
1 6   GLU n 
1 7   LEU n 
1 8   ALA n 
1 9   ALA n 
1 10  ALA n 
1 11  MET n 
1 12  LYS n 
1 13  ARG n 
1 14  HIS n 
1 15  GLY n 
1 16  LEU n 
1 17  ASP n 
1 18  ASN n 
1 19  TYR n 
1 20  ARG n 
1 21  GLY n 
1 22  TYR n 
1 23  SER n 
1 24  LEU n 
1 25  GLY n 
1 26  ASN n 
1 27  TRP n 
1 28  VAL n 
1 29  CYS n 
1 30  ALA n 
1 31  ALA n 
1 32  LYS n 
1 33  PHE n 
1 34  GLU n 
1 35  SER n 
1 36  ASN n 
1 37  PHE n 
1 38  ASN n 
1 39  THR n 
1 40  GLN n 
1 41  ALA n 
1 42  THR n 
1 43  ASN n 
1 44  ARG n 
1 45  ASN n 
1 46  THR n 
1 47  ASP n 
1 48  GLY n 
1 49  SER n 
1 50  THR n 
1 51  ASP n 
1 52  TYR n 
1 53  GLY n 
1 54  ILE n 
1 55  LEU n 
1 56  GLN n 
1 57  ILE n 
1 58  ASN n 
1 59  SER n 
1 60  ARG n 
1 61  TRP n 
1 62  TRP n 
1 63  CYS n 
1 64  ASN n 
1 65  ASP n 
1 66  GLY n 
1 67  ARG n 
1 68  THR n 
1 69  PRO n 
1 70  GLY n 
1 71  SER n 
1 72  ARG n 
1 73  ASN n 
1 74  LEU n 
1 75  CYS n 
1 76  ASN n 
1 77  ILE n 
1 78  PRO n 
1 79  CYS n 
1 80  SER n 
1 81  ALA n 
1 82  LEU n 
1 83  LEU n 
1 84  SER n 
1 85  SER n 
1 86  ASP n 
1 87  ILE n 
1 88  THR n 
1 89  ALA n 
1 90  SER n 
1 91  VAL n 
1 92  ASN n 
1 93  CYS n 
1 94  ALA n 
1 95  LYS n 
1 96  LYS n 
1 97  ILE n 
1 98  VAL n 
1 99  SER n 
1 100 ASP n 
1 101 GLY n 
1 102 ASN n 
1 103 GLY n 
1 104 MET n 
1 105 ASN n 
1 106 ALA n 
1 107 TRP n 
1 108 VAL n 
1 109 ALA n 
1 110 TRP n 
1 111 ARG n 
1 112 ASN n 
1 113 ARG n 
1 114 CYS n 
1 115 LYS n 
1 116 GLY n 
1 117 THR n 
1 118 ASP n 
1 119 VAL n 
1 120 GLN n 
1 121 ALA n 
1 122 TRP n 
1 123 ILE n 
1 124 ARG n 
1 125 GLY n 
1 126 CYS n 
1 127 ARG n 
1 128 LEU n 
# 
_entity_src_nat.entity_id                  1 
_entity_src_nat.pdbx_src_id                1 
_entity_src_nat.pdbx_alt_source_flag       sample 
_entity_src_nat.pdbx_beg_seq_num           1 
_entity_src_nat.pdbx_end_seq_num           128 
_entity_src_nat.common_name                chicken 
_entity_src_nat.pdbx_organism_scientific   'Gallus gallus' 
_entity_src_nat.pdbx_ncbi_taxonomy_id      9031 
_entity_src_nat.genus                      ? 
_entity_src_nat.species                    ? 
_entity_src_nat.strain                     ? 
_entity_src_nat.tissue                     ? 
_entity_src_nat.tissue_fraction            ? 
_entity_src_nat.pdbx_secretion             ? 
_entity_src_nat.pdbx_fragment              ? 
_entity_src_nat.pdbx_variant               ? 
_entity_src_nat.pdbx_cell_line             ? 
_entity_src_nat.pdbx_atcc                  ? 
_entity_src_nat.pdbx_cellular_location     ? 
_entity_src_nat.pdbx_organ                 ? 
_entity_src_nat.pdbx_organelle             ? 
_entity_src_nat.pdbx_cell                  ? 
_entity_src_nat.pdbx_plasmid_name          ? 
_entity_src_nat.pdbx_plasmid_details       ? 
_entity_src_nat.details                    ? 
# 
loop_
_chem_comp.id 
_chem_comp.type 
_chem_comp.mon_nstd_flag 
_chem_comp.name 
_chem_comp.pdbx_synonyms 
_chem_comp.formula 
_chem_comp.formula_weight 
A1IE3 non-polymer         . 'bis(maltolato)oxidovanadium(IV)'           ? 'C14 H19 N2 O14 V2 -4' 541.189 
A1IE4 non-polymer         . 'pentakis(oxidanyl)-oxidanylidene-vanadium' ? 'H5 O6 V'              151.978 
ALA   'L-peptide linking' y ALANINE                                     ? 'C3 H7 N O2'           89.093  
ARG   'L-peptide linking' y ARGININE                                    ? 'C6 H15 N4 O2 1'       175.209 
ASN   'L-peptide linking' y ASPARAGINE                                  ? 'C4 H8 N2 O3'          132.118 
ASP   'L-peptide linking' y 'ASPARTIC ACID'                             ? 'C4 H7 N O4'           133.103 
CL    non-polymer         . 'CHLORIDE ION'                              ? 'Cl -1'                35.453  
CYS   'L-peptide linking' y CYSTEINE                                    ? 'C3 H7 N O2 S'         121.158 
GLN   'L-peptide linking' y GLUTAMINE                                   ? 'C5 H10 N2 O3'         146.144 
GLU   'L-peptide linking' y 'GLUTAMIC ACID'                             ? 'C5 H9 N O4'           147.129 
GLY   'peptide linking'   y GLYCINE                                     ? 'C2 H5 N O2'           75.067  
HIS   'L-peptide linking' y HISTIDINE                                   ? 'C6 H10 N3 O2 1'       156.162 
HOH   non-polymer         . WATER                                       ? 'H2 O'                 18.015  
ILE   'L-peptide linking' y ISOLEUCINE                                  ? 'C6 H13 N O2'          131.173 
LEU   'L-peptide linking' y LEUCINE                                     ? 'C6 H13 N O2'          131.173 
LYS   'L-peptide linking' y LYSINE                                      ? 'C6 H15 N2 O2 1'       147.195 
MET   'L-peptide linking' y METHIONINE                                  ? 'C5 H11 N O2 S'        149.211 
NA    non-polymer         . 'SODIUM ION'                                ? 'Na 1'                 22.990  
PHE   'L-peptide linking' y PHENYLALANINE                               ? 'C9 H11 N O2'          165.189 
PRO   'L-peptide linking' y PROLINE                                     ? 'C5 H9 N O2'           115.130 
SER   'L-peptide linking' y SERINE                                      ? 'C3 H7 N O3'           105.093 
THR   'L-peptide linking' y THREONINE                                   ? 'C4 H9 N O3'           119.119 
TRP   'L-peptide linking' y TRYPTOPHAN                                  ? 'C11 H12 N2 O2'        204.225 
TYR   'L-peptide linking' y TYROSINE                                    ? 'C9 H11 N O3'          181.189 
VAL   'L-peptide linking' y VALINE                                      ? 'C5 H11 N O2'          117.146 
VVB   non-polymer         . 'bis(oxidanyl)vanadium'                     ? 'H2 O2 V'              84.956  
# 
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   VAL 1   2   2   VAL VAL AAA . n 
A 1 2   PHE 2   3   3   PHE PHE AAA . n 
A 1 3   GLY 3   4   4   GLY GLY AAA . n 
A 1 4   ARG 4   5   5   ARG ARG AAA . n 
A 1 5   CYS 5   6   6   CYS CYS AAA . n 
A 1 6   GLU 6   7   7   GLU GLU AAA . n 
A 1 7   LEU 7   8   8   LEU LEU AAA . n 
A 1 8   ALA 8   9   9   ALA ALA AAA . n 
A 1 9   ALA 9   10  10  ALA ALA AAA . n 
A 1 10  ALA 10  11  11  ALA ALA AAA . n 
A 1 11  MET 11  12  12  MET MET AAA . n 
A 1 12  LYS 12  13  13  LYS LYS AAA . n 
A 1 13  ARG 13  14  14  ARG ARG AAA . n 
A 1 14  HIS 14  15  15  HIS HIS AAA . n 
A 1 15  GLY 15  16  16  GLY GLY AAA . n 
A 1 16  LEU 16  17  17  LEU LEU AAA . n 
A 1 17  ASP 17  18  18  ASP ASP AAA . n 
A 1 18  ASN 18  19  19  ASN ASN AAA . n 
A 1 19  TYR 19  20  20  TYR TYR AAA . n 
A 1 20  ARG 20  21  21  ARG ARG AAA . n 
A 1 21  GLY 21  22  22  GLY GLY AAA . n 
A 1 22  TYR 22  23  23  TYR TYR AAA . n 
A 1 23  SER 23  24  24  SER SER AAA . n 
A 1 24  LEU 24  25  25  LEU LEU AAA . n 
A 1 25  GLY 25  26  26  GLY GLY AAA . n 
A 1 26  ASN 26  27  27  ASN ASN AAA . n 
A 1 27  TRP 27  28  28  TRP TRP AAA . n 
A 1 28  VAL 28  29  29  VAL VAL AAA . n 
A 1 29  CYS 29  30  30  CYS CYS AAA . n 
A 1 30  ALA 30  31  31  ALA ALA AAA . n 
A 1 31  ALA 31  32  32  ALA ALA AAA . n 
A 1 32  LYS 32  33  33  LYS LYS AAA . n 
A 1 33  PHE 33  34  34  PHE PHE AAA . n 
A 1 34  GLU 34  35  35  GLU GLU AAA . n 
A 1 35  SER 35  36  36  SER SER AAA . n 
A 1 36  ASN 36  37  37  ASN ASN AAA . n 
A 1 37  PHE 37  38  38  PHE PHE AAA . n 
A 1 38  ASN 38  39  39  ASN ASN AAA . n 
A 1 39  THR 39  40  40  THR THR AAA . n 
A 1 40  GLN 40  41  41  GLN GLN AAA . n 
A 1 41  ALA 41  42  42  ALA ALA AAA . n 
A 1 42  THR 42  43  43  THR THR AAA . n 
A 1 43  ASN 43  44  44  ASN ASN AAA . n 
A 1 44  ARG 44  45  45  ARG ARG AAA . n 
A 1 45  ASN 45  46  46  ASN ASN AAA . n 
A 1 46  THR 46  47  47  THR THR AAA . n 
A 1 47  ASP 47  48  48  ASP ASP AAA . n 
A 1 48  GLY 48  49  49  GLY GLY AAA . n 
A 1 49  SER 49  50  50  SER SER AAA . n 
A 1 50  THR 50  51  51  THR THR AAA . n 
A 1 51  ASP 51  52  52  ASP ASP AAA . n 
A 1 52  TYR 52  53  53  TYR TYR AAA . n 
A 1 53  GLY 53  54  54  GLY GLY AAA . n 
A 1 54  ILE 54  55  55  ILE ILE AAA . n 
A 1 55  LEU 55  56  56  LEU LEU AAA . n 
A 1 56  GLN 56  57  57  GLN GLN AAA . n 
A 1 57  ILE 57  58  58  ILE ILE AAA . n 
A 1 58  ASN 58  59  59  ASN ASN AAA . n 
A 1 59  SER 59  60  60  SER SER AAA . n 
A 1 60  ARG 60  61  61  ARG ARG AAA . n 
A 1 61  TRP 61  62  62  TRP TRP AAA . n 
A 1 62  TRP 62  63  63  TRP TRP AAA . n 
A 1 63  CYS 63  64  64  CYS CYS AAA . n 
A 1 64  ASN 64  65  65  ASN ASN AAA . n 
A 1 65  ASP 65  66  66  ASP ASP AAA . n 
A 1 66  GLY 66  67  67  GLY GLY AAA . n 
A 1 67  ARG 67  68  68  ARG ARG AAA . n 
A 1 68  THR 68  69  69  THR THR AAA . n 
A 1 69  PRO 69  70  70  PRO PRO AAA . n 
A 1 70  GLY 70  71  71  GLY GLY AAA . n 
A 1 71  SER 71  72  72  SER SER AAA . n 
A 1 72  ARG 72  73  73  ARG ARG AAA . n 
A 1 73  ASN 73  74  74  ASN ASN AAA . n 
A 1 74  LEU 74  75  75  LEU LEU AAA . n 
A 1 75  CYS 75  76  76  CYS CYS AAA . n 
A 1 76  ASN 76  77  77  ASN ASN AAA . n 
A 1 77  ILE 77  78  78  ILE ILE AAA . n 
A 1 78  PRO 78  79  79  PRO PRO AAA . n 
A 1 79  CYS 79  80  80  CYS CYS AAA . n 
A 1 80  SER 80  81  81  SER SER AAA . n 
A 1 81  ALA 81  82  82  ALA ALA AAA . n 
A 1 82  LEU 82  83  83  LEU LEU AAA . n 
A 1 83  LEU 83  84  84  LEU LEU AAA . n 
A 1 84  SER 84  85  85  SER SER AAA . n 
A 1 85  SER 85  86  86  SER SER AAA . n 
A 1 86  ASP 86  87  87  ASP ASP AAA . n 
A 1 87  ILE 87  88  88  ILE ILE AAA . n 
A 1 88  THR 88  89  89  THR THR AAA . n 
A 1 89  ALA 89  90  90  ALA ALA AAA . n 
A 1 90  SER 90  91  91  SER SER AAA . n 
A 1 91  VAL 91  92  92  VAL VAL AAA . n 
A 1 92  ASN 92  93  93  ASN ASN AAA . n 
A 1 93  CYS 93  94  94  CYS CYS AAA . n 
A 1 94  ALA 94  95  95  ALA ALA AAA . n 
A 1 95  LYS 95  96  96  LYS LYS AAA . n 
A 1 96  LYS 96  97  97  LYS LYS AAA . n 
A 1 97  ILE 97  98  98  ILE ILE AAA . n 
A 1 98  VAL 98  99  99  VAL VAL AAA . n 
A 1 99  SER 99  100 100 SER SER AAA . n 
A 1 100 ASP 100 101 101 ASP ASP AAA . n 
A 1 101 GLY 101 102 102 GLY GLY AAA . n 
A 1 102 ASN 102 103 103 ASN ASN AAA . n 
A 1 103 GLY 103 104 104 GLY GLY AAA . n 
A 1 104 MET 104 105 105 MET MET AAA . n 
A 1 105 ASN 105 106 106 ASN ASN AAA . n 
A 1 106 ALA 106 107 107 ALA ALA AAA . n 
A 1 107 TRP 107 108 108 TRP TRP AAA . n 
A 1 108 VAL 108 109 109 VAL VAL AAA . n 
A 1 109 ALA 109 110 110 ALA ALA AAA . n 
A 1 110 TRP 110 111 111 TRP TRP AAA . n 
A 1 111 ARG 111 112 112 ARG ARG AAA . n 
A 1 112 ASN 112 113 113 ASN ASN AAA . n 
A 1 113 ARG 113 114 114 ARG ARG AAA . n 
A 1 114 CYS 114 115 115 CYS CYS AAA . n 
A 1 115 LYS 115 116 116 LYS LYS AAA . n 
A 1 116 GLY 116 117 117 GLY GLY AAA . n 
A 1 117 THR 117 118 118 THR THR AAA . n 
A 1 118 ASP 118 119 119 ASP ASP AAA . n 
A 1 119 VAL 119 120 120 VAL VAL AAA . n 
A 1 120 GLN 120 121 121 GLN GLN AAA . n 
A 1 121 ALA 121 122 122 ALA ALA AAA . n 
A 1 122 TRP 122 123 123 TRP TRP AAA . n 
A 1 123 ILE 123 124 124 ILE ILE AAA . n 
A 1 124 ARG 124 125 125 ARG ARG AAA . n 
A 1 125 GLY 125 126 126 GLY GLY AAA . n 
A 1 126 CYS 126 127 127 CYS CYS AAA . n 
A 1 127 ARG 127 128 128 ARG ARG AAA . n 
A 1 128 LEU 128 129 129 LEU LEU AAA . n 
# 
loop_
_pdbx_entity_instance_feature.ordinal 
_pdbx_entity_instance_feature.comp_id 
_pdbx_entity_instance_feature.asym_id 
_pdbx_entity_instance_feature.seq_num 
_pdbx_entity_instance_feature.auth_comp_id 
_pdbx_entity_instance_feature.auth_asym_id 
_pdbx_entity_instance_feature.auth_seq_num 
_pdbx_entity_instance_feature.feature_type 
_pdbx_entity_instance_feature.details 
1 A1IE3 ? ? A1IE3 ? ? 'SUBJECT OF INVESTIGATION' ? 
2 VVB   ? ? VVB   ? ? 'SUBJECT OF INVESTIGATION' ? 
3 A1IE4 ? ? A1IE4 ? ? 'SUBJECT OF INVESTIGATION' ? 
# 
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 A1IE3 1   201 1   A1IE3 KCY AAA . 
C 3 VVB   1   202 1   VVB   V5O AAA . 
D 3 VVB   1   203 2   VVB   VVB AAA . 
E 4 A1IE4 1   204 3   A1IE4 V6O AAA . 
F 5 CL    1   205 1   CL    CL  AAA . 
G 5 CL    1   206 3   CL    CL  AAA . 
H 5 CL    1   207 4   CL    CL  AAA . 
I 5 CL    1   208 5   CL    CL  AAA . 
J 6 NA    1   209 1   NA    NA  AAA . 
K 7 HOH   1   301 113 HOH   HOH AAA . 
K 7 HOH   2   302 255 HOH   HOH AAA . 
K 7 HOH   3   303 291 HOH   HOH AAA . 
K 7 HOH   4   304 75  HOH   HOH AAA . 
K 7 HOH   5   305 69  HOH   HOH AAA . 
K 7 HOH   6   306 228 HOH   HOH AAA . 
K 7 HOH   7   307 206 HOH   HOH AAA . 
K 7 HOH   8   308 314 HOH   HOH AAA . 
K 7 HOH   9   309 162 HOH   HOH AAA . 
K 7 HOH   10  310 32  HOH   HOH AAA . 
K 7 HOH   11  311 115 HOH   HOH AAA . 
K 7 HOH   12  312 34  HOH   HOH AAA . 
K 7 HOH   13  313 89  HOH   HOH AAA . 
K 7 HOH   14  314 220 HOH   HOH AAA . 
K 7 HOH   15  315 217 HOH   HOH AAA . 
K 7 HOH   16  316 258 HOH   HOH AAA . 
K 7 HOH   17  317 21  HOH   HOH AAA . 
K 7 HOH   18  318 37  HOH   HOH AAA . 
K 7 HOH   19  319 110 HOH   HOH AAA . 
K 7 HOH   20  320 193 HOH   HOH AAA . 
K 7 HOH   21  321 38  HOH   HOH AAA . 
K 7 HOH   22  322 153 HOH   HOH AAA . 
K 7 HOH   23  323 46  HOH   HOH AAA . 
K 7 HOH   24  324 16  HOH   HOH AAA . 
K 7 HOH   25  325 158 HOH   HOH AAA . 
K 7 HOH   26  326 177 HOH   HOH AAA . 
K 7 HOH   27  327 5   HOH   HOH AAA . 
K 7 HOH   28  328 165 HOH   HOH AAA . 
K 7 HOH   29  329 10  HOH   HOH AAA . 
K 7 HOH   30  330 208 HOH   HOH AAA . 
K 7 HOH   31  331 56  HOH   HOH AAA . 
K 7 HOH   32  332 133 HOH   HOH AAA . 
K 7 HOH   33  333 105 HOH   HOH AAA . 
K 7 HOH   34  334 117 HOH   HOH AAA . 
K 7 HOH   35  335 67  HOH   HOH AAA . 
K 7 HOH   36  336 2   HOH   HOH AAA . 
K 7 HOH   37  337 59  HOH   HOH AAA . 
K 7 HOH   38  338 17  HOH   HOH AAA . 
K 7 HOH   39  339 172 HOH   HOH AAA . 
K 7 HOH   40  340 3   HOH   HOH AAA . 
K 7 HOH   41  341 178 HOH   HOH AAA . 
K 7 HOH   42  342 11  HOH   HOH AAA . 
K 7 HOH   43  343 20  HOH   HOH AAA . 
K 7 HOH   44  344 57  HOH   HOH AAA . 
K 7 HOH   45  345 29  HOH   HOH AAA . 
K 7 HOH   46  346 47  HOH   HOH AAA . 
K 7 HOH   47  347 254 HOH   HOH AAA . 
K 7 HOH   48  348 33  HOH   HOH AAA . 
K 7 HOH   49  349 263 HOH   HOH AAA . 
K 7 HOH   50  350 91  HOH   HOH AAA . 
K 7 HOH   51  351 30  HOH   HOH AAA . 
K 7 HOH   52  352 77  HOH   HOH AAA . 
K 7 HOH   53  353 151 HOH   HOH AAA . 
K 7 HOH   54  354 26  HOH   HOH AAA . 
K 7 HOH   55  355 50  HOH   HOH AAA . 
K 7 HOH   56  356 159 HOH   HOH AAA . 
K 7 HOH   57  357 13  HOH   HOH AAA . 
K 7 HOH   58  358 204 HOH   HOH AAA . 
K 7 HOH   59  359 61  HOH   HOH AAA . 
K 7 HOH   60  360 70  HOH   HOH AAA . 
K 7 HOH   61  361 23  HOH   HOH AAA . 
K 7 HOH   62  362 35  HOH   HOH AAA . 
K 7 HOH   63  363 24  HOH   HOH AAA . 
K 7 HOH   64  364 1   HOH   HOH AAA . 
K 7 HOH   65  365 76  HOH   HOH AAA . 
K 7 HOH   66  366 6   HOH   HOH AAA . 
K 7 HOH   67  367 53  HOH   HOH AAA . 
K 7 HOH   68  368 280 HOH   HOH AAA . 
K 7 HOH   69  369 295 HOH   HOH AAA . 
K 7 HOH   70  370 152 HOH   HOH AAA . 
K 7 HOH   71  371 12  HOH   HOH AAA . 
K 7 HOH   72  372 74  HOH   HOH AAA . 
K 7 HOH   73  373 90  HOH   HOH AAA . 
K 7 HOH   74  374 7   HOH   HOH AAA . 
K 7 HOH   75  375 66  HOH   HOH AAA . 
K 7 HOH   76  376 244 HOH   HOH AAA . 
K 7 HOH   77  377 149 HOH   HOH AAA . 
K 7 HOH   78  378 14  HOH   HOH AAA . 
K 7 HOH   79  379 18  HOH   HOH AAA . 
K 7 HOH   80  380 107 HOH   HOH AAA . 
K 7 HOH   81  381 196 HOH   HOH AAA . 
K 7 HOH   82  382 150 HOH   HOH AAA . 
K 7 HOH   83  383 19  HOH   HOH AAA . 
K 7 HOH   84  384 308 HOH   HOH AAA . 
K 7 HOH   85  385 276 HOH   HOH AAA . 
K 7 HOH   86  386 210 HOH   HOH AAA . 
K 7 HOH   87  387 256 HOH   HOH AAA . 
K 7 HOH   88  388 307 HOH   HOH AAA . 
K 7 HOH   89  389 55  HOH   HOH AAA . 
K 7 HOH   90  390 252 HOH   HOH AAA . 
K 7 HOH   91  391 15  HOH   HOH AAA . 
K 7 HOH   92  392 31  HOH   HOH AAA . 
K 7 HOH   93  393 92  HOH   HOH AAA . 
K 7 HOH   94  394 223 HOH   HOH AAA . 
K 7 HOH   95  395 309 HOH   HOH AAA . 
K 7 HOH   96  396 109 HOH   HOH AAA . 
K 7 HOH   97  397 216 HOH   HOH AAA . 
K 7 HOH   98  398 118 HOH   HOH AAA . 
K 7 HOH   99  399 272 HOH   HOH AAA . 
K 7 HOH   100 400 212 HOH   HOH AAA . 
K 7 HOH   101 401 257 HOH   HOH AAA . 
K 7 HOH   102 402 234 HOH   HOH AAA . 
K 7 HOH   103 403 270 HOH   HOH AAA . 
K 7 HOH   104 404 235 HOH   HOH AAA . 
K 7 HOH   105 405 267 HOH   HOH AAA . 
K 7 HOH   106 406 161 HOH   HOH AAA . 
K 7 HOH   107 407 185 HOH   HOH AAA . 
K 7 HOH   108 408 40  HOH   HOH AAA . 
K 7 HOH   109 409 306 HOH   HOH AAA . 
K 7 HOH   110 410 296 HOH   HOH AAA . 
K 7 HOH   111 411 264 HOH   HOH AAA . 
K 7 HOH   112 412 41  HOH   HOH AAA . 
K 7 HOH   113 413 145 HOH   HOH AAA . 
K 7 HOH   114 414 147 HOH   HOH AAA . 
K 7 HOH   115 415 233 HOH   HOH AAA . 
K 7 HOH   116 416 60  HOH   HOH AAA . 
K 7 HOH   117 417 253 HOH   HOH AAA . 
K 7 HOH   118 418 211 HOH   HOH AAA . 
K 7 HOH   119 419 248 HOH   HOH AAA . 
K 7 HOH   120 420 166 HOH   HOH AAA . 
K 7 HOH   121 421 156 HOH   HOH AAA . 
K 7 HOH   122 422 297 HOH   HOH AAA . 
K 7 HOH   123 423 22  HOH   HOH AAA . 
K 7 HOH   124 424 281 HOH   HOH AAA . 
K 7 HOH   125 425 68  HOH   HOH AAA . 
K 7 HOH   126 426 155 HOH   HOH AAA . 
K 7 HOH   127 427 4   HOH   HOH AAA . 
K 7 HOH   128 428 62  HOH   HOH AAA . 
K 7 HOH   129 429 289 HOH   HOH AAA . 
K 7 HOH   130 430 199 HOH   HOH AAA . 
K 7 HOH   131 431 171 HOH   HOH AAA . 
K 7 HOH   132 432 303 HOH   HOH AAA . 
K 7 HOH   133 433 302 HOH   HOH AAA . 
K 7 HOH   134 434 282 HOH   HOH AAA . 
K 7 HOH   135 435 311 HOH   HOH AAA . 
K 7 HOH   136 436 97  HOH   HOH AAA . 
K 7 HOH   137 437 278 HOH   HOH AAA . 
K 7 HOH   138 438 284 HOH   HOH AAA . 
K 7 HOH   139 439 269 HOH   HOH AAA . 
K 7 HOH   140 440 27  HOH   HOH AAA . 
K 7 HOH   141 441 290 HOH   HOH AAA . 
K 7 HOH   142 442 312 HOH   HOH AAA . 
K 7 HOH   143 443 154 HOH   HOH AAA . 
K 7 HOH   144 444 51  HOH   HOH AAA . 
K 7 HOH   145 445 139 HOH   HOH AAA . 
K 7 HOH   146 446 287 HOH   HOH AAA . 
K 7 HOH   147 447 160 HOH   HOH AAA . 
K 7 HOH   148 448 144 HOH   HOH AAA . 
K 7 HOH   149 449 96  HOH   HOH AAA . 
K 7 HOH   150 450 293 HOH   HOH AAA . 
K 7 HOH   151 451 197 HOH   HOH AAA . 
K 7 HOH   152 452 288 HOH   HOH AAA . 
K 7 HOH   153 453 286 HOH   HOH AAA . 
K 7 HOH   154 454 230 HOH   HOH AAA . 
K 7 HOH   155 455 73  HOH   HOH AAA . 
K 7 HOH   156 456 298 HOH   HOH AAA . 
K 7 HOH   157 457 215 HOH   HOH AAA . 
K 7 HOH   158 458 273 HOH   HOH AAA . 
K 7 HOH   159 459 283 HOH   HOH AAA . 
K 7 HOH   160 460 181 HOH   HOH AAA . 
K 7 HOH   161 461 182 HOH   HOH AAA . 
K 7 HOH   162 462 271 HOH   HOH AAA . 
K 7 HOH   163 463 285 HOH   HOH AAA . 
K 7 HOH   164 464 58  HOH   HOH AAA . 
K 7 HOH   165 465 268 HOH   HOH AAA . 
K 7 HOH   166 466 299 HOH   HOH AAA . 
K 7 HOH   167 467 310 HOH   HOH AAA . 
K 7 HOH   168 468 300 HOH   HOH AAA . 
K 7 HOH   169 469 313 HOH   HOH AAA . 
K 7 HOH   170 470 305 HOH   HOH AAA . 
K 7 HOH   171 471 130 HOH   HOH AAA . 
K 7 HOH   172 472 294 HOH   HOH AAA . 
K 7 HOH   173 473 274 HOH   HOH AAA . 
K 7 HOH   174 474 304 HOH   HOH AAA . 
K 7 HOH   175 475 301 HOH   HOH AAA . 
K 7 HOH   176 476 221 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   ? ? ? 5.8.0267 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? autoPROC ? ? ? .        2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? autoPROC ? ? ? .        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                     9FMY 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     78.110 
_cell.length_a_esd                 ? 
_cell.length_b                     78.110 
_cell.length_b_esd                 ? 
_cell.length_c                     37.210 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        8 
_cell.reciprocal_angle_alpha       ? 
_cell.reciprocal_angle_beta        ? 
_cell.reciprocal_angle_gamma       ? 
_cell.reciprocal_angle_alpha_esd   ? 
_cell.reciprocal_angle_beta_esd    ? 
_cell.reciprocal_angle_gamma_esd   ? 
_cell.reciprocal_length_a          ? 
_cell.reciprocal_length_b          ? 
_cell.reciprocal_length_c          ? 
_cell.reciprocal_length_a_esd      ? 
_cell.reciprocal_length_b_esd      ? 
_cell.reciprocal_length_c_esd      ? 
_cell.pdbx_unique_axis             ? 
_cell.pdbx_esd_method              ? 
# 
_symmetry.entry_id                         9FMY 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                96 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P 43 21 2' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
# 
_exptl.absorpt_coefficient_mu     ? 
_exptl.absorpt_correction_T_max   ? 
_exptl.absorpt_correction_T_min   ? 
_exptl.absorpt_correction_type    ? 
_exptl.absorpt_process_details    ? 
_exptl.entry_id                   9FMY 
_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             2.00 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          38.44 
_exptl_crystal.description                  ? 
_exptl_crystal.F_000                        ? 
_exptl_crystal.id                           1 
_exptl_crystal.preparation                  ? 
_exptl_crystal.size_max                     ? 
_exptl_crystal.size_mid                     ? 
_exptl_crystal.size_min                     ? 
_exptl_crystal.size_rad                     ? 
_exptl_crystal.colour_lustre                ? 
_exptl_crystal.colour_modifier              ? 
_exptl_crystal.colour_primary               ? 
_exptl_crystal.density_meas                 ? 
_exptl_crystal.density_meas_esd             ? 
_exptl_crystal.density_meas_gt              ? 
_exptl_crystal.density_meas_lt              ? 
_exptl_crystal.density_meas_temp            ? 
_exptl_crystal.density_meas_temp_esd        ? 
_exptl_crystal.density_meas_temp_gt         ? 
_exptl_crystal.density_meas_temp_lt         ? 
_exptl_crystal.pdbx_crystal_image_url       ? 
_exptl_crystal.pdbx_crystal_image_format    ? 
_exptl_crystal.pdbx_mosaicity               ? 
_exptl_crystal.pdbx_mosaicity_esd           ? 
_exptl_crystal.pdbx_mosaic_method           ? 
_exptl_crystal.pdbx_mosaic_block_size       ? 
_exptl_crystal.pdbx_mosaic_block_size_esd   ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'VAPOR DIFFUSION, HANGING DROP' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              4.0 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    '1.1 M sodium chloride, 0.1 M sodium acetate pH 4.0' 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            293 
# 
_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 PILATUS 6M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2021-07-27 
_diffrn_detector.pdbx_frequency               ? 
_diffrn_detector.id                           ? 
_diffrn_detector.number_of_axes               ? 
# 
_diffrn_radiation.collimation                      ? 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.filter_edge                      ? 
_diffrn_radiation.inhomogeneity                    ? 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.polarisn_norm                    ? 
_diffrn_radiation.polarisn_ratio                   ? 
_diffrn_radiation.probe                            ? 
_diffrn_radiation.type                             ? 
_diffrn_radiation.xray_symbol                      ? 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.pdbx_wavelength_list             ? 
_diffrn_radiation.pdbx_wavelength                  ? 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_analyzer                    ? 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.0 
_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                        'ELETTRA BEAMLINE 11.2C' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        1.0 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   11.2C 
_diffrn_source.pdbx_synchrotron_site       ELETTRA 
# 
_reflns.B_iso_Wilson_estimate                          ? 
_reflns.entry_id                                       9FMY 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.09 
_reflns.d_resolution_low                               55.232 
_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                                     48619 
_reflns.observed_criterion                             ? 
_reflns.observed_criterion_F_max                       ? 
_reflns.observed_criterion_F_min                       ? 
_reflns.observed_criterion_I_max                       ? 
_reflns.observed_criterion_I_min                       ? 
_reflns.observed_criterion_sigma_F                     ? 
_reflns.observed_criterion_sigma_I                     ? 
_reflns.percent_possible_obs                           99.9 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                22.9 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          29.0 
_reflns.pdbx_res_netI_over_av_sigmaI_2                 ? 
_reflns.pdbx_res_netI_over_sigmaI_2                    ? 
_reflns.pdbx_chi_squared                               ? 
_reflns.pdbx_scaling_rejects                           ? 
_reflns.pdbx_d_res_high_opt                            ? 
_reflns.pdbx_d_res_low_opt                             ? 
_reflns.pdbx_d_res_opt_method                          ? 
_reflns.phase_calculation_details                      ? 
_reflns.pdbx_Rrim_I_all                                ? 
_reflns.pdbx_Rpim_I_all                                ? 
_reflns.pdbx_d_opt                                     ? 
_reflns.pdbx_number_measured_all                       ? 
_reflns.pdbx_diffrn_id                                 1 
_reflns.pdbx_ordinal                                   1 
_reflns.pdbx_CC_half                                   0.999 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              ? 
_reflns.pdbx_Rmerge_I_all                              ? 
_reflns.pdbx_Rsym_value                                ? 
_reflns.pdbx_CC_split_method                           ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_1                 ? 
_reflns.pdbx_aniso_diffraction_limit_2                 ? 
_reflns.pdbx_aniso_diffraction_limit_3                 ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
_reflns.pdbx_orthogonalization_convention              ? 
_reflns.pdbx_percent_possible_ellipsoidal              ? 
_reflns.pdbx_percent_possible_spherical                ? 
_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
_reflns.pdbx_percent_possible_spherical_anomalous      ? 
_reflns.pdbx_redundancy_anomalous                      ? 
_reflns.pdbx_CC_half_anomalous                         ? 
_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
_reflns.pdbx_percent_possible_anomalous                ? 
_reflns.pdbx_observed_signal_threshold                 ? 
_reflns.pdbx_signal_type                               ? 
_reflns.pdbx_signal_details                            ? 
_reflns.pdbx_signal_software_id                        ? 
# 
_reflns_shell.d_res_high                                    1.09 
_reflns_shell.d_res_low                                     1.11 
_reflns_shell.meanI_over_sigI_all                           ? 
_reflns_shell.meanI_over_sigI_obs                           ? 
_reflns_shell.number_measured_all                           ? 
_reflns_shell.number_measured_obs                           ? 
_reflns_shell.number_possible                               ? 
_reflns_shell.number_unique_all                             ? 
_reflns_shell.number_unique_obs                             2359 
_reflns_shell.percent_possible_obs                          ? 
_reflns_shell.Rmerge_F_all                                  ? 
_reflns_shell.Rmerge_F_obs                                  ? 
_reflns_shell.meanI_over_sigI_gt                            ? 
_reflns_shell.meanI_over_uI_all                             ? 
_reflns_shell.meanI_over_uI_gt                              ? 
_reflns_shell.number_measured_gt                            ? 
_reflns_shell.number_unique_gt                              ? 
_reflns_shell.percent_possible_gt                           ? 
_reflns_shell.Rmerge_F_gt                                   ? 
_reflns_shell.Rmerge_I_gt                                   ? 
_reflns_shell.pdbx_redundancy                               ? 
_reflns_shell.pdbx_chi_squared                              ? 
_reflns_shell.pdbx_netI_over_sigmaI_all                     ? 
_reflns_shell.pdbx_netI_over_sigmaI_obs                     ? 
_reflns_shell.pdbx_Rrim_I_all                               ? 
_reflns_shell.pdbx_Rpim_I_all                               ? 
_reflns_shell.pdbx_rejects                                  ? 
_reflns_shell.pdbx_ordinal                                  1 
_reflns_shell.pdbx_diffrn_id                                1 
_reflns_shell.pdbx_CC_half                                  0.822 
_reflns_shell.pdbx_CC_star                                  ? 
_reflns_shell.pdbx_R_split                                  ? 
_reflns_shell.percent_possible_all                          ? 
_reflns_shell.Rmerge_I_all                                  ? 
_reflns_shell.Rmerge_I_obs                                  ? 
_reflns_shell.pdbx_Rsym_value                               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal             ? 
_reflns_shell.pdbx_percent_possible_spherical               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous   ? 
_reflns_shell.pdbx_percent_possible_spherical_anomalous     ? 
_reflns_shell.pdbx_redundancy_anomalous                     ? 
_reflns_shell.pdbx_CC_half_anomalous                        ? 
_reflns_shell.pdbx_absDiff_over_sigma_anomalous             ? 
_reflns_shell.pdbx_percent_possible_anomalous               ? 
# 
_refine.aniso_B[1][1]                            0.193 
_refine.aniso_B[1][2]                            -0.000 
_refine.aniso_B[1][3]                            -0.000 
_refine.aniso_B[2][2]                            0.193 
_refine.aniso_B[2][3]                            -0.000 
_refine.aniso_B[3][3]                            -0.387 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               19.108 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               0.976 
_refine.correlation_coeff_Fo_to_Fc_free          0.975 
_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                                 9FMY 
_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                            1.090 
_refine.ls_d_res_low                             55.232 
_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                     47681 
_refine.ls_number_reflns_R_free                  2489 
_refine.ls_number_reflns_R_work                  45192 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    98.255 
_refine.ls_percent_reflns_R_free                 5.220 
_refine.ls_R_factor_all                          0.130 
_refine.ls_R_factor_obs                          ? 
_refine.ls_R_factor_R_free                       0.1516 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1292 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    'MASK 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                       0.028 
_refine.pdbx_overall_ESU_R_Free                  0.028 
_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                             0.741 
_refine.overall_SU_ML                            0.016 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       1.090 
_refine_hist.d_res_low                        55.232 
_refine_hist.number_atoms_solvent             176 
_refine_hist.number_atoms_total               1218 
_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        1024 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         18 
_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' ? 0.021  0.014  1111 ? r_bond_refined_d               ? ? 
'X-RAY DIFFRACTION' ? 0.007  0.014  986  ? r_bond_other_d                 ? ? 
'X-RAY DIFFRACTION' ? 2.645  1.685  1515 ? r_angle_refined_deg            ? ? 
'X-RAY DIFFRACTION' ? 1.795  1.594  2249 ? r_angle_other_deg              ? ? 
'X-RAY DIFFRACTION' ? 6.758  5.000  136  ? r_dihedral_angle_1_deg         ? ? 
'X-RAY DIFFRACTION' ? 30.265 20.152 66   ? r_dihedral_angle_2_deg         ? ? 
'X-RAY DIFFRACTION' ? 12.208 15.000 177  ? r_dihedral_angle_3_deg         ? ? 
'X-RAY DIFFRACTION' ? 20.739 15.000 13   ? r_dihedral_angle_4_deg         ? ? 
'X-RAY DIFFRACTION' ? 0.154  0.200  136  ? r_chiral_restr                 ? ? 
'X-RAY DIFFRACTION' ? 0.015  0.020  1311 ? r_gen_planes_refined           ? ? 
'X-RAY DIFFRACTION' ? 0.003  0.020  300  ? r_gen_planes_other             ? ? 
'X-RAY DIFFRACTION' ? 0.280  0.200  280  ? r_nbd_refined                  ? ? 
'X-RAY DIFFRACTION' ? 0.203  0.200  926  ? r_symmetry_nbd_other           ? ? 
'X-RAY DIFFRACTION' ? 0.183  0.200  554  ? r_nbtor_refined                ? ? 
'X-RAY DIFFRACTION' ? 0.093  0.200  513  ? r_symmetry_nbtor_other         ? ? 
'X-RAY DIFFRACTION' ? 0.311  0.200  104  ? r_xyhbond_nbd_refined          ? ? 
'X-RAY DIFFRACTION' ? 0.017  0.200  1    ? r_symmetry_xyhbond_nbd_other   ? ? 
'X-RAY DIFFRACTION' ? 0.136  0.200  4    ? r_metal_ion_refined            ? ? 
'X-RAY DIFFRACTION' ? 0.279  0.200  28   ? r_symmetry_nbd_refined         ? ? 
'X-RAY DIFFRACTION' ? 0.240  0.200  42   ? r_nbd_other                    ? ? 
'X-RAY DIFFRACTION' ? 0.376  0.200  26   ? r_symmetry_xyhbond_nbd_refined ? ? 
'X-RAY DIFFRACTION' ? 4.857  1.566  535  ? r_mcbond_it                    ? ? 
'X-RAY DIFFRACTION' ? 4.161  1.552  534  ? r_mcbond_other                 ? ? 
'X-RAY DIFFRACTION' ? 5.007  2.343  674  ? r_mcangle_it                   ? ? 
'X-RAY DIFFRACTION' ? 5.069  2.363  675  ? r_mcangle_other                ? ? 
'X-RAY DIFFRACTION' ? 4.270  1.980  575  ? r_scbond_it                    ? ? 
'X-RAY DIFFRACTION' ? 4.346  1.974  566  ? r_scbond_other                 ? ? 
'X-RAY DIFFRACTION' ? 5.029  2.842  841  ? r_scangle_it                   ? ? 
'X-RAY DIFFRACTION' ? 5.021  2.823  833  ? r_scangle_other                ? ? 
'X-RAY DIFFRACTION' ? 5.014  20.901 1405 ? r_lrange_it                    ? ? 
'X-RAY DIFFRACTION' ? 4.800  19.906 1350 ? r_lrange_other                 ? ? 
'X-RAY DIFFRACTION' ? 15.291 3.000  2095 ? 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' 1.090 1.118  3504 . 161 2841 85.6735  . 0.244 . . 0.244 . . . . . 0.212 . 20 . 0.945 0.941 0.250 
'X-RAY DIFFRACTION' 1.118 1.149  3447 . 148 3016 91.7900  . 0.204 . . 0.203 . . . . . 0.171 . 20 . 0.962 0.952 0.220 
'X-RAY DIFFRACTION' 1.149 1.182  3342 . 185 3113 98.6834  . 0.176 . . 0.174 . . . . . 0.137 . 20 . 0.967 0.957 0.197 
'X-RAY DIFFRACTION' 1.182 1.219  3272 . 180 3092 100.0000 . 0.160 . . 0.158 . . . . . 0.119 . 20 . 0.971 0.968 0.181 
'X-RAY DIFFRACTION' 1.219 1.259  3158 . 152 3006 100.0000 . 0.137 . . 0.137 . . . . . 0.103 . 20 . 0.978 0.976 0.148 
'X-RAY DIFFRACTION' 1.259 1.303  3064 . 165 2899 100.0000 . 0.128 . . 0.126 . . . . . 0.098 . 20 . 0.981 0.976 0.157 
'X-RAY DIFFRACTION' 1.303 1.352  2962 . 139 2822 99.9662  . 0.112 . . 0.112 . . . . . 0.087 . 20 . 0.983 0.984 0.122 
'X-RAY DIFFRACTION' 1.352 1.407  2840 . 151 2687 99.9296  . 0.107 . . 0.106 . . . . . 0.084 . 20 . 0.985 0.983 0.134 
'X-RAY DIFFRACTION' 1.407 1.470  2747 . 155 2592 100.0000 . 0.096 . . 0.095 . . . . . 0.080 . 20 . 0.987 0.985 0.114 
'X-RAY DIFFRACTION' 1.470 1.541  2637 . 135 2502 100.0000 . 0.088 . . 0.086 . . . . . 0.075 . 20 . 0.988 0.985 0.121 
'X-RAY DIFFRACTION' 1.541 1.624  2514 . 140 2373 99.9602  . 0.091 . . 0.090 . . . . . 0.083 . 20 . 0.988 0.985 0.113 
'X-RAY DIFFRACTION' 1.624 1.723  2354 . 112 2242 100.0000 . 0.094 . . 0.092 . . . . . 0.089 . 20 . 0.987 0.980 0.146 
'X-RAY DIFFRACTION' 1.723 1.842  2250 . 117 2132 99.9556  . 0.100 . . 0.099 . . . . . 0.100 . 20 . 0.986 0.982 0.124 
'X-RAY DIFFRACTION' 1.842 1.989  2080 . 120 1959 99.9519  . 0.113 . . 0.111 . . . . . 0.120 . 20 . 0.983 0.978 0.140 
'X-RAY DIFFRACTION' 1.989 2.179  1945 . 94  1851 100.0000 . 0.114 . . 0.112 . . . . . 0.127 . 20 . 0.984 0.979 0.142 
'X-RAY DIFFRACTION' 2.179 2.435  1758 . 90  1668 100.0000 . 0.111 . . 0.110 . . . . . 0.129 . 20 . 0.983 0.975 0.142 
'X-RAY DIFFRACTION' 2.435 2.811  1570 . 80  1490 100.0000 . 0.123 . . 0.123 . . . . . 0.150 . 20 . 0.978 0.976 0.138 
'X-RAY DIFFRACTION' 2.811 3.441  1353 . 72  1281 100.0000 . 0.133 . . 0.131 . . . . . 0.169 . 20 . 0.978 0.972 0.156 
'X-RAY DIFFRACTION' 3.441 4.857  1071 . 60  1011 100.0000 . 0.138 . . 0.137 . . . . . 0.176 . 20 . 0.979 0.978 0.155 
'X-RAY DIFFRACTION' 4.857 55.232 647  . 33  609  99.2272  . 0.265 . . 0.265 . . . . . 0.318 . 20 . 0.921 0.894 0.256 
# 
_struct.entry_id                     9FMY 
_struct.title                        
'X-ray structure of the adduct of bis(maltolato)oxidovanadium(IV) with lysozyme upon the breakage of the maltolate ring' 
_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        9FMY 
_struct_keywords.text            'lysozyme, vanadium-based drug, protein metalation, HYDROLASE' 
_struct_keywords.pdbx_keywords   HYDROLASE 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
C N N 3 ? 
D N N 3 ? 
E N N 4 ? 
F N N 5 ? 
G N N 5 ? 
H N N 5 ? 
I N N 5 ? 
J N N 6 ? 
K N N 7 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    UNP 
_struct_ref.db_code                    B8YK77_GALLA 
_struct_ref.pdbx_db_accession          B8YK77 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   
;VFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCS
ALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
;
_struct_ref.pdbx_align_begin           20 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              9FMY 
_struct_ref_seq.pdbx_strand_id                AAA 
_struct_ref_seq.seq_align_beg                 1 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 128 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             B8YK77 
_struct_ref_seq.db_align_beg                  20 
_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       2 
_struct_ref_seq.pdbx_auth_seq_align_end       129 
# 
_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)' 530  ? 
1 MORE         -40  ? 
1 'SSA (A^2)'  6890 ? 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D,E,F,G,H,I,J,K 
# 
_pdbx_struct_assembly_auth_evidence.id                     1 
_pdbx_struct_assembly_auth_evidence.assembly_id            1 
_pdbx_struct_assembly_auth_evidence.experimental_support   none 
_pdbx_struct_assembly_auth_evidence.details                ? 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_struct_conf.conf_type_id 
_struct_conf.id 
_struct_conf.pdbx_PDB_helix_id 
_struct_conf.beg_label_comp_id 
_struct_conf.beg_label_asym_id 
_struct_conf.beg_label_seq_id 
_struct_conf.pdbx_beg_PDB_ins_code 
_struct_conf.end_label_comp_id 
_struct_conf.end_label_asym_id 
_struct_conf.end_label_seq_id 
_struct_conf.pdbx_end_PDB_ins_code 
_struct_conf.beg_auth_comp_id 
_struct_conf.beg_auth_asym_id 
_struct_conf.beg_auth_seq_id 
_struct_conf.end_auth_comp_id 
_struct_conf.end_auth_asym_id 
_struct_conf.end_auth_seq_id 
_struct_conf.pdbx_PDB_helix_class 
_struct_conf.details 
_struct_conf.pdbx_PDB_helix_length 
HELX_P HELX_P1 AA1 GLY A 3   ? HIS A 14  ? GLY AAA 4   HIS AAA 15  1 ? 12 
HELX_P HELX_P2 AA2 ASN A 18  ? TYR A 22  ? ASN AAA 19  TYR AAA 23  5 ? 5  
HELX_P HELX_P3 AA3 SER A 23  ? ASN A 36  ? SER AAA 24  ASN AAA 37  1 ? 14 
HELX_P HELX_P4 AA4 PRO A 78  ? SER A 84  ? PRO AAA 79  SER AAA 85  5 ? 7  
HELX_P HELX_P5 AA5 ILE A 87  ? SER A 99  ? ILE AAA 88  SER AAA 100 1 ? 13 
HELX_P HELX_P6 AA6 ASN A 102 ? ALA A 106 ? ASN AAA 103 ALA AAA 107 5 ? 5  
HELX_P HELX_P7 AA7 TRP A 107 ? CYS A 114 ? TRP AAA 108 CYS AAA 115 1 ? 8  
HELX_P HELX_P8 AA8 ASP A 118 ? ARG A 124 ? ASP AAA 119 ARG AAA 125 5 ? 7  
# 
_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 
disulf1  disulf ?   ? A CYS 5  SG  ? ? ? 1_555 A CYS   126 SG ? ? AAA CYS 6   AAA CYS   127 1_555 ? ? ? ? ? ? ? 2.041 ? ? 
disulf2  disulf ?   ? A CYS 29 SG  ? ? ? 1_555 A CYS   114 SG ? ? AAA CYS 30  AAA CYS   115 1_555 ? ? ? ? ? ? ? 2.042 ? ? 
disulf3  disulf ?   ? A CYS 63 SG  ? ? ? 1_555 A CYS   79  SG ? ? AAA CYS 64  AAA CYS   80  1_555 ? ? ? ? ? ? ? 2.044 ? ? 
disulf4  disulf ?   ? A CYS 75 SG  ? ? ? 1_555 A CYS   93  SG ? ? AAA CYS 76  AAA CYS   94  1_555 ? ? ? ? ? ? ? 2.031 ? ? 
covale1  covale one ? A VAL 1  N   ? ? ? 1_555 B A1IE3 .   C  ? ? AAA VAL 2   AAA A1IE3 201 1_555 ? ? ? ? ? ? ? 1.335 ? ? 
metalc1  metalc ?   ? A ASN 45 OD1 ? ? ? 1_555 C VVB   .   V5 ? ? AAA ASN 46  AAA VVB   202 1_555 ? ? ? ? ? ? ? 2.138 ? ? 
metalc2  metalc ?   ? A ASP 47 OD2 ? ? ? 1_555 D VVB   .   V5 ? ? AAA ASP 48  AAA VVB   203 1_555 ? ? ? ? ? ? ? 1.743 ? ? 
metalc3  metalc ?   ? A ASP 51 OD2 ? ? ? 1_555 C VVB   .   V5 ? ? AAA ASP 52  AAA VVB   202 1_555 ? ? ? ? ? ? ? 2.294 ? ? 
metalc4  metalc ?   ? A SER 59 O   ? ? ? 1_555 J NA    .   NA ? ? AAA SER 60  AAA NA    209 1_555 ? ? ? ? ? ? ? 2.268 ? ? 
metalc5  metalc ?   ? A CYS 63 O   ? ? ? 1_555 J NA    .   NA ? ? AAA CYS 64  AAA NA    209 1_555 ? ? ? ? ? ? ? 2.385 ? ? 
metalc6  metalc ?   ? A SER 71 OG  ? ? ? 1_555 J NA    .   NA ? ? AAA SER 72  AAA NA    209 1_555 ? ? ? ? ? ? ? 2.506 ? ? 
metalc7  metalc ?   ? A ARG 72 O   A ? ? 1_555 J NA    .   NA ? ? AAA ARG 73  AAA NA    209 1_555 ? ? ? ? ? ? ? 2.422 ? ? 
metalc8  metalc ?   ? A ARG 72 O   B ? ? 1_555 J NA    .   NA ? ? AAA ARG 73  AAA NA    209 1_555 ? ? ? ? ? ? ? 2.331 ? ? 
metalc9  metalc ?   ? A ASP 86 OD2 ? ? ? 1_555 B A1IE3 .   V2 ? ? AAA ASP 87  AAA A1IE3 201 8_555 ? ? ? ? ? ? ? 1.965 ? ? 
metalc10 metalc ?   ? J NA  .  NA  ? ? ? 1_555 K HOH   .   O  ? ? AAA NA  209 AAA HOH   310 1_555 ? ? ? ? ? ? ? 2.488 ? ? 
metalc11 metalc ?   ? J NA  .  NA  ? ? ? 1_555 K HOH   .   O  ? ? AAA NA  209 AAA HOH   317 1_555 ? ? ? ? ? ? ? 2.492 ? ? 
# 
loop_
_struct_conn_type.id 
_struct_conn_type.criteria 
_struct_conn_type.reference 
disulf ? ? 
covale ? ? 
metalc ? ? 
# 
loop_
_pdbx_struct_conn_angle.id 
_pdbx_struct_conn_angle.ptnr1_label_atom_id 
_pdbx_struct_conn_angle.ptnr1_label_alt_id 
_pdbx_struct_conn_angle.ptnr1_label_asym_id 
_pdbx_struct_conn_angle.ptnr1_label_comp_id 
_pdbx_struct_conn_angle.ptnr1_label_seq_id 
_pdbx_struct_conn_angle.ptnr1_auth_atom_id 
_pdbx_struct_conn_angle.ptnr1_auth_asym_id 
_pdbx_struct_conn_angle.ptnr1_auth_comp_id 
_pdbx_struct_conn_angle.ptnr1_auth_seq_id 
_pdbx_struct_conn_angle.ptnr1_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr1_symmetry 
_pdbx_struct_conn_angle.ptnr2_label_atom_id 
_pdbx_struct_conn_angle.ptnr2_label_alt_id 
_pdbx_struct_conn_angle.ptnr2_label_asym_id 
_pdbx_struct_conn_angle.ptnr2_label_comp_id 
_pdbx_struct_conn_angle.ptnr2_label_seq_id 
_pdbx_struct_conn_angle.ptnr2_auth_atom_id 
_pdbx_struct_conn_angle.ptnr2_auth_asym_id 
_pdbx_struct_conn_angle.ptnr2_auth_comp_id 
_pdbx_struct_conn_angle.ptnr2_auth_seq_id 
_pdbx_struct_conn_angle.ptnr2_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr2_symmetry 
_pdbx_struct_conn_angle.ptnr3_label_atom_id 
_pdbx_struct_conn_angle.ptnr3_label_alt_id 
_pdbx_struct_conn_angle.ptnr3_label_asym_id 
_pdbx_struct_conn_angle.ptnr3_label_comp_id 
_pdbx_struct_conn_angle.ptnr3_label_seq_id 
_pdbx_struct_conn_angle.ptnr3_auth_atom_id 
_pdbx_struct_conn_angle.ptnr3_auth_asym_id 
_pdbx_struct_conn_angle.ptnr3_auth_comp_id 
_pdbx_struct_conn_angle.ptnr3_auth_seq_id 
_pdbx_struct_conn_angle.ptnr3_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr3_symmetry 
_pdbx_struct_conn_angle.value 
_pdbx_struct_conn_angle.value_esd 
1  OD1 ? A ASN   45 ? AAA ASN   46  ? 1_555 V5 ? C VVB   . ? AAA VVB   202 ? 1_555 O12 ? C VVB   .  ? AAA VVB   202 ? 1_555 79.9  
? 
2  OD1 ? A ASN   45 ? AAA ASN   46  ? 1_555 V5 ? C VVB   . ? AAA VVB   202 ? 1_555 O13 ? C VVB   .  ? AAA VVB   202 ? 1_555 102.3 
? 
3  O12 ? C VVB   .  ? AAA VVB   202 ? 1_555 V5 ? C VVB   . ? AAA VVB   202 ? 1_555 O13 ? C VVB   .  ? AAA VVB   202 ? 1_555 177.5 
? 
4  OD1 ? A ASN   45 ? AAA ASN   46  ? 1_555 V5 ? C VVB   . ? AAA VVB   202 ? 1_555 OD2 ? A ASP   51 ? AAA ASP   52  ? 1_555 114.0 
? 
5  O12 ? C VVB   .  ? AAA VVB   202 ? 1_555 V5 ? C VVB   . ? AAA VVB   202 ? 1_555 OD2 ? A ASP   51 ? AAA ASP   52  ? 1_555 99.1  
? 
6  O13 ? C VVB   .  ? AAA VVB   202 ? 1_555 V5 ? C VVB   . ? AAA VVB   202 ? 1_555 OD2 ? A ASP   51 ? AAA ASP   52  ? 1_555 81.0  
? 
7  OD2 ? A ASP   47 ? AAA ASP   48  ? 1_555 V5 ? D VVB   . ? AAA VVB   203 ? 1_555 O12 ? D VVB   .  ? AAA VVB   203 ? 1_555 75.1  
? 
8  OD2 ? A ASP   47 ? AAA ASP   48  ? 1_555 V5 ? D VVB   . ? AAA VVB   203 ? 1_555 O13 ? D VVB   .  ? AAA VVB   203 ? 1_555 105.4 
? 
9  O12 ? D VVB   .  ? AAA VVB   203 ? 1_555 V5 ? D VVB   . ? AAA VVB   203 ? 1_555 O13 ? D VVB   .  ? AAA VVB   203 ? 1_555 93.9  
? 
10 O   ? A SER   59 ? AAA SER   60  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   ? A CYS   63 ? AAA CYS   64  ? 1_555 87.1  
? 
11 O   ? A SER   59 ? AAA SER   60  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 OG  ? A SER   71 ? AAA SER   72  ? 1_555 89.9  
? 
12 O   ? A CYS   63 ? AAA CYS   64  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 OG  ? A SER   71 ? AAA SER   72  ? 1_555 165.4 
? 
13 O   ? A SER   59 ? AAA SER   60  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   A A ARG   72 ? AAA ARG   73  ? 1_555 95.1  
? 
14 O   ? A CYS   63 ? AAA CYS   64  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   A A ARG   72 ? AAA ARG   73  ? 1_555 94.6  
? 
15 OG  ? A SER   71 ? AAA SER   72  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   A A ARG   72 ? AAA ARG   73  ? 1_555 99.9  
? 
16 O   ? A SER   59 ? AAA SER   60  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   B A ARG   72 ? AAA ARG   73  ? 1_555 98.1  
? 
17 O   ? A CYS   63 ? AAA CYS   64  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   B A ARG   72 ? AAA ARG   73  ? 1_555 96.3  
? 
18 OG  ? A SER   71 ? AAA SER   72  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   B A ARG   72 ? AAA ARG   73  ? 1_555 98.3  
? 
19 O   A A ARG   72 ? AAA ARG   73  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   B A ARG   72 ? AAA ARG   73  ? 1_555 3.3   
? 
20 O   ? A SER   59 ? AAA SER   60  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   ? K HOH   .  ? AAA HOH   310 ? 1_555 169.8 
? 
21 O   ? A CYS   63 ? AAA CYS   64  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   ? K HOH   .  ? AAA HOH   310 ? 1_555 101.0 
? 
22 OG  ? A SER   71 ? AAA SER   72  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   ? K HOH   .  ? AAA HOH   310 ? 1_555 80.7  
? 
23 O   A A ARG   72 ? AAA ARG   73  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   ? K HOH   .  ? AAA HOH   310 ? 1_555 90.5  
? 
24 O   B A ARG   72 ? AAA ARG   73  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   ? K HOH   .  ? AAA HOH   310 ? 1_555 87.3  
? 
25 O   ? A SER   59 ? AAA SER   60  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   ? K HOH   .  ? AAA HOH   317 ? 1_555 101.2 
? 
26 O   ? A CYS   63 ? AAA CYS   64  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   ? K HOH   .  ? AAA HOH   317 ? 1_555 87.8  
? 
27 OG  ? A SER   71 ? AAA SER   72  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   ? K HOH   .  ? AAA HOH   317 ? 1_555 78.7  
? 
28 O   A A ARG   72 ? AAA ARG   73  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   ? K HOH   .  ? AAA HOH   317 ? 1_555 163.6 
? 
29 O   B A ARG   72 ? AAA ARG   73  ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   ? K HOH   .  ? AAA HOH   317 ? 1_555 160.4 
? 
30 O   ? K HOH   .  ? AAA HOH   310 ? 1_555 NA ? J NA    . ? AAA NA    209 ? 1_555 O   ? K HOH   .  ? AAA HOH   317 ? 1_555 73.1  
? 
31 OD2 ? A ASP   86 ? AAA ASP   87  ? 1_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O5  ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 88.1  
? 
32 OD2 ? A ASP   86 ? AAA ASP   87  ? 1_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O11 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 88.3  
? 
33 O5  ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O11 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 167.8 
? 
34 OD2 ? A ASP   86 ? AAA ASP   87  ? 1_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O12 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 82.1  
? 
35 O5  ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O12 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 82.0  
? 
36 O11 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O12 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 86.0  
? 
37 OD2 ? A ASP   86 ? AAA ASP   87  ? 1_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O13 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 100.6 
? 
38 O5  ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O13 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 95.9  
? 
39 O11 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O13 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 96.3  
? 
40 O12 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O13 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 176.5 
? 
41 OD2 ? A ASP   86 ? AAA ASP   87  ? 1_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O14 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 161.6 
? 
42 O5  ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O14 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 87.6  
? 
43 O11 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O14 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 92.1  
? 
44 O12 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O14 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 79.6  
? 
45 O13 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 V2 ? B A1IE3 . ? AAA A1IE3 201 ? 8_555 O14 ? B A1IE3 .  ? AAA A1IE3 201 ? 8_555 97.6  
? 
# 
loop_
_pdbx_modification_feature.ordinal 
_pdbx_modification_feature.label_comp_id 
_pdbx_modification_feature.label_asym_id 
_pdbx_modification_feature.label_seq_id 
_pdbx_modification_feature.label_alt_id 
_pdbx_modification_feature.modified_residue_label_comp_id 
_pdbx_modification_feature.modified_residue_label_asym_id 
_pdbx_modification_feature.modified_residue_label_seq_id 
_pdbx_modification_feature.modified_residue_label_alt_id 
_pdbx_modification_feature.auth_comp_id 
_pdbx_modification_feature.auth_asym_id 
_pdbx_modification_feature.auth_seq_id 
_pdbx_modification_feature.PDB_ins_code 
_pdbx_modification_feature.symmetry 
_pdbx_modification_feature.modified_residue_auth_comp_id 
_pdbx_modification_feature.modified_residue_auth_asym_id 
_pdbx_modification_feature.modified_residue_auth_seq_id 
_pdbx_modification_feature.modified_residue_PDB_ins_code 
_pdbx_modification_feature.modified_residue_symmetry 
_pdbx_modification_feature.comp_id_linking_atom 
_pdbx_modification_feature.modified_residue_id_linking_atom 
_pdbx_modification_feature.modified_residue_id 
_pdbx_modification_feature.ref_pcm_id 
_pdbx_modification_feature.ref_comp_id 
_pdbx_modification_feature.type 
_pdbx_modification_feature.category 
1 A1IE3 B .  ? VAL A 1   ? A1IE3 AAA 201 ? 1_555 VAL AAA 2   ? 1_555 C  N  VAL 1 A1IE3 None 'Covalent chemical modification' 
2 CYS   A 5  ? CYS A 126 ? CYS   AAA 6   ? 1_555 CYS AAA 127 ? 1_555 SG SG .   . .     None 'Disulfide bridge'               
3 CYS   A 29 ? CYS A 114 ? CYS   AAA 30  ? 1_555 CYS AAA 115 ? 1_555 SG SG .   . .     None 'Disulfide bridge'               
4 CYS   A 63 ? CYS A 79  ? CYS   AAA 64  ? 1_555 CYS AAA 80  ? 1_555 SG SG .   . .     None 'Disulfide bridge'               
5 CYS   A 75 ? CYS A 93  ? CYS   AAA 76  ? 1_555 CYS AAA 94  ? 1_555 SG SG .   . .     None 'Disulfide bridge'               
# 
_struct_sheet.id               AA1 
_struct_sheet.type             ? 
_struct_sheet.number_strands   3 
_struct_sheet.details          ? 
# 
loop_
_struct_sheet_order.sheet_id 
_struct_sheet_order.range_id_1 
_struct_sheet_order.range_id_2 
_struct_sheet_order.offset 
_struct_sheet_order.sense 
AA1 1 2 ? anti-parallel 
AA1 2 3 ? anti-parallel 
# 
loop_
_struct_sheet_range.sheet_id 
_struct_sheet_range.id 
_struct_sheet_range.beg_label_comp_id 
_struct_sheet_range.beg_label_asym_id 
_struct_sheet_range.beg_label_seq_id 
_struct_sheet_range.pdbx_beg_PDB_ins_code 
_struct_sheet_range.end_label_comp_id 
_struct_sheet_range.end_label_asym_id 
_struct_sheet_range.end_label_seq_id 
_struct_sheet_range.pdbx_end_PDB_ins_code 
_struct_sheet_range.beg_auth_comp_id 
_struct_sheet_range.beg_auth_asym_id 
_struct_sheet_range.beg_auth_seq_id 
_struct_sheet_range.end_auth_comp_id 
_struct_sheet_range.end_auth_asym_id 
_struct_sheet_range.end_auth_seq_id 
AA1 1 THR A 42 ? ARG A 44 ? THR AAA 43 ARG AAA 45 
AA1 2 THR A 50 ? TYR A 52 ? THR AAA 51 TYR AAA 53 
AA1 3 ILE A 57 ? ASN A 58 ? ILE AAA 58 ASN AAA 59 
# 
loop_
_pdbx_struct_sheet_hbond.sheet_id 
_pdbx_struct_sheet_hbond.range_id_1 
_pdbx_struct_sheet_hbond.range_id_2 
_pdbx_struct_sheet_hbond.range_1_label_atom_id 
_pdbx_struct_sheet_hbond.range_1_label_comp_id 
_pdbx_struct_sheet_hbond.range_1_label_asym_id 
_pdbx_struct_sheet_hbond.range_1_label_seq_id 
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code 
_pdbx_struct_sheet_hbond.range_1_auth_atom_id 
_pdbx_struct_sheet_hbond.range_1_auth_comp_id 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id 
_pdbx_struct_sheet_hbond.range_2_label_atom_id 
_pdbx_struct_sheet_hbond.range_2_label_comp_id 
_pdbx_struct_sheet_hbond.range_2_label_asym_id 
_pdbx_struct_sheet_hbond.range_2_label_seq_id 
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code 
_pdbx_struct_sheet_hbond.range_2_auth_atom_id 
_pdbx_struct_sheet_hbond.range_2_auth_comp_id 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id 
AA1 1 2 N ASN A 43 ? N ASN AAA 44 O ASP A 51 ? O ASP AAA 52 
AA1 2 3 N TYR A 52 ? N TYR AAA 53 O ILE A 57 ? O ILE AAA 58 
# 
_pdbx_entry_details.entry_id                   9FMY 
_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     Y 
_pdbx_entry_details.has_protein_modification   Y 
# 
loop_
_pdbx_validate_close_contact.id 
_pdbx_validate_close_contact.PDB_model_num 
_pdbx_validate_close_contact.auth_atom_id_1 
_pdbx_validate_close_contact.auth_asym_id_1 
_pdbx_validate_close_contact.auth_comp_id_1 
_pdbx_validate_close_contact.auth_seq_id_1 
_pdbx_validate_close_contact.PDB_ins_code_1 
_pdbx_validate_close_contact.label_alt_id_1 
_pdbx_validate_close_contact.auth_atom_id_2 
_pdbx_validate_close_contact.auth_asym_id_2 
_pdbx_validate_close_contact.auth_comp_id_2 
_pdbx_validate_close_contact.auth_seq_id_2 
_pdbx_validate_close_contact.PDB_ins_code_2 
_pdbx_validate_close_contact.label_alt_id_2 
_pdbx_validate_close_contact.dist 
1 1 O AAA HOH 405 ? ? O AAA HOH 414 ? ? 2.03 
2 1 O AAA HOH 460 ? ? O AAA HOH 468 ? ? 2.04 
# 
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 OXT AAA LEU   129 ? ? 1_555 OXT AAA LEU 129 ? ? 8_555 1.93 
2 1 O14 AAA A1IE3 201 ? ? 1_555 O   AAA HOH 385 ? ? 8_555 2.13 
# 
_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             7 
_pdbx_validate_rmsd_bond.PDB_ins_code_1            ? 
_pdbx_validate_rmsd_bond.label_alt_id_1            ? 
_pdbx_validate_rmsd_bond.auth_atom_id_2            OE2 
_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             7 
_pdbx_validate_rmsd_bond.PDB_ins_code_2            ? 
_pdbx_validate_rmsd_bond.label_alt_id_2            ? 
_pdbx_validate_rmsd_bond.bond_value                1.328 
_pdbx_validate_rmsd_bond.bond_target_value         1.252 
_pdbx_validate_rmsd_bond.bond_deviation            0.076 
_pdbx_validate_rmsd_bond.bond_standard_deviation   0.011 
_pdbx_validate_rmsd_bond.linker_flag               N 
# 
loop_
_pdbx_validate_rmsd_angle.id 
_pdbx_validate_rmsd_angle.PDB_model_num 
_pdbx_validate_rmsd_angle.auth_atom_id_1 
_pdbx_validate_rmsd_angle.auth_asym_id_1 
_pdbx_validate_rmsd_angle.auth_comp_id_1 
_pdbx_validate_rmsd_angle.auth_seq_id_1 
_pdbx_validate_rmsd_angle.PDB_ins_code_1 
_pdbx_validate_rmsd_angle.label_alt_id_1 
_pdbx_validate_rmsd_angle.auth_atom_id_2 
_pdbx_validate_rmsd_angle.auth_asym_id_2 
_pdbx_validate_rmsd_angle.auth_comp_id_2 
_pdbx_validate_rmsd_angle.auth_seq_id_2 
_pdbx_validate_rmsd_angle.PDB_ins_code_2 
_pdbx_validate_rmsd_angle.label_alt_id_2 
_pdbx_validate_rmsd_angle.auth_atom_id_3 
_pdbx_validate_rmsd_angle.auth_asym_id_3 
_pdbx_validate_rmsd_angle.auth_comp_id_3 
_pdbx_validate_rmsd_angle.auth_seq_id_3 
_pdbx_validate_rmsd_angle.PDB_ins_code_3 
_pdbx_validate_rmsd_angle.label_alt_id_3 
_pdbx_validate_rmsd_angle.angle_value 
_pdbx_validate_rmsd_angle.angle_target_value 
_pdbx_validate_rmsd_angle.angle_deviation 
_pdbx_validate_rmsd_angle.angle_standard_deviation 
_pdbx_validate_rmsd_angle.linker_flag 
1 1 CA AAA THR 47  ? ? CB AAA THR 47  ? ? OG1 AAA THR 47  ? ? 122.92 109.00 13.92  2.10 N 
2 1 CD AAA ARG 112 ? ? NE AAA ARG 112 ? ? CZ  AAA ARG 112 ? ? 132.80 123.60 9.20   1.40 N 
3 1 NE AAA ARG 112 ? ? CZ AAA ARG 112 ? ? NH1 AAA ARG 112 ? ? 124.32 120.30 4.02   0.50 N 
4 1 NE AAA ARG 112 ? ? CZ AAA ARG 112 ? ? NH2 AAA ARG 112 ? ? 117.18 120.30 -3.12  0.50 N 
5 1 CB AAA ARG 128 ? ? CA AAA ARG 128 ? ? C   AAA ARG 128 ? ? 94.17  110.40 -16.23 2.00 N 
# 
_pdbx_validate_torsion.id              1 
_pdbx_validate_torsion.PDB_model_num   1 
_pdbx_validate_torsion.auth_comp_id    ARG 
_pdbx_validate_torsion.auth_asym_id    AAA 
_pdbx_validate_torsion.auth_seq_id     68 
_pdbx_validate_torsion.PDB_ins_code    ? 
_pdbx_validate_torsion.label_alt_id    ? 
_pdbx_validate_torsion.phi             -144.19 
_pdbx_validate_torsion.psi             18.89 
# 
_pdbx_validate_main_chain_plane.id                       1 
_pdbx_validate_main_chain_plane.PDB_model_num            1 
_pdbx_validate_main_chain_plane.auth_comp_id             ARG 
_pdbx_validate_main_chain_plane.auth_asym_id             AAA 
_pdbx_validate_main_chain_plane.auth_seq_id              128 
_pdbx_validate_main_chain_plane.PDB_ins_code             ? 
_pdbx_validate_main_chain_plane.label_alt_id             ? 
_pdbx_validate_main_chain_plane.improper_torsion_angle   12.93 
# 
loop_
_pdbx_struct_special_symmetry.id 
_pdbx_struct_special_symmetry.PDB_model_num 
_pdbx_struct_special_symmetry.auth_asym_id 
_pdbx_struct_special_symmetry.auth_comp_id 
_pdbx_struct_special_symmetry.auth_seq_id 
_pdbx_struct_special_symmetry.PDB_ins_code 
_pdbx_struct_special_symmetry.label_asym_id 
_pdbx_struct_special_symmetry.label_comp_id 
_pdbx_struct_special_symmetry.label_seq_id 
1 1 AAA HOH 302 ? K HOH . 
2 1 AAA HOH 324 ? K HOH . 
3 1 AAA HOH 338 ? K HOH . 
4 1 AAA HOH 369 ? K HOH . 
5 1 AAA HOH 411 ? K HOH . 
6 1 AAA HOH 455 ? K HOH . 
7 1 AAA HOH 466 ? K HOH . 
# 
loop_
_pdbx_distant_solvent_atoms.id 
_pdbx_distant_solvent_atoms.PDB_model_num 
_pdbx_distant_solvent_atoms.auth_atom_id 
_pdbx_distant_solvent_atoms.label_alt_id 
_pdbx_distant_solvent_atoms.auth_asym_id 
_pdbx_distant_solvent_atoms.auth_comp_id 
_pdbx_distant_solvent_atoms.auth_seq_id 
_pdbx_distant_solvent_atoms.PDB_ins_code 
_pdbx_distant_solvent_atoms.neighbor_macromolecule_distance 
_pdbx_distant_solvent_atoms.neighbor_ligand_distance 
1  1 O ? AAA HOH 462 ? 6.07  . 
2  1 O ? AAA HOH 463 ? 6.08  . 
3  1 O ? AAA HOH 464 ? 6.24  . 
4  1 O ? AAA HOH 465 ? 6.45  . 
5  1 O ? AAA HOH 466 ? 6.57  . 
6  1 O ? AAA HOH 467 ? 6.59  . 
7  1 O ? AAA HOH 468 ? 6.75  . 
8  1 O ? AAA HOH 469 ? 6.78  . 
9  1 O ? AAA HOH 470 ? 6.95  . 
10 1 O ? AAA HOH 471 ? 7.21  . 
11 1 O ? AAA HOH 472 ? 7.24  . 
12 1 O ? AAA HOH 473 ? 7.34  . 
13 1 O ? AAA HOH 474 ? 7.36  . 
14 1 O ? AAA HOH 475 ? 8.42  . 
15 1 O ? AAA HOH 476 ? 10.00 . 
# 
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 
A1IE3 C    C  N N 1   
A1IE3 N    N  N N 2   
A1IE3 O    O  N N 3   
A1IE3 CA   C  N S 4   
A1IE3 CB   C  N N 5   
A1IE3 CG   C  N N 6   
A1IE3 CD   C  N N 7   
A1IE3 CE   C  N N 8   
A1IE3 NZ   N  N N 9   
A1IE3 C1   C  N N 10  
A1IE3 C2   C  N N 11  
A1IE3 C3   C  N N 12  
A1IE3 C4   C  N N 13  
A1IE3 O5   O  N N 14  
A1IE3 O3   O  N N 15  
A1IE3 O4   O  N N 16  
A1IE3 V1   V  N N 17  
A1IE3 O6   O  N N 18  
A1IE3 O7   O  N N 19  
A1IE3 O8   O  N N 20  
A1IE3 O9   O  N N 21  
A1IE3 C8   C  N N 22  
A1IE3 C9   C  N N 23  
A1IE3 O15  O  N N 24  
A1IE3 C12  C  N N 25  
A1IE3 C13  C  N N 26  
A1IE3 V2   V  N N 27  
A1IE3 O11  O  N N 28  
A1IE3 O12  O  N N 29  
A1IE3 O13  O  N N 30  
A1IE3 O14  O  N N 31  
A1IE3 O16  O  N N 32  
A1IE3 H1   H  N N 33  
A1IE3 H2   H  N N 34  
A1IE3 H3   H  N N 35  
A1IE3 H5   H  N N 36  
A1IE3 H6   H  N N 37  
A1IE3 H7   H  N N 38  
A1IE3 H8   H  N N 39  
A1IE3 H9   H  N N 40  
A1IE3 H10  H  N N 41  
A1IE3 H11  H  N N 42  
A1IE3 H12  H  N N 43  
A1IE3 H13  H  N N 44  
A1IE3 H14  H  N N 45  
A1IE3 H15  H  N N 46  
A1IE3 H17  H  N N 47  
A1IE3 H18  H  N N 48  
A1IE3 H19  H  N N 49  
A1IE3 H20  H  N N 50  
A1IE3 H24  H  N N 51  
A1IE4 V1   V  N N 52  
A1IE4 O1   O  N N 53  
A1IE4 O2   O  N N 54  
A1IE4 O3   O  N N 55  
A1IE4 O4   O  N N 56  
A1IE4 O5   O  N N 57  
A1IE4 O6   O  N N 58  
A1IE4 H1   H  N N 59  
A1IE4 H2   H  N N 60  
A1IE4 H3   H  N N 61  
A1IE4 H4   H  N N 62  
A1IE4 H5   H  N N 63  
ALA   N    N  N N 64  
ALA   CA   C  N S 65  
ALA   C    C  N N 66  
ALA   O    O  N N 67  
ALA   CB   C  N N 68  
ALA   OXT  O  N N 69  
ALA   H    H  N N 70  
ALA   H2   H  N N 71  
ALA   HA   H  N N 72  
ALA   HB1  H  N N 73  
ALA   HB2  H  N N 74  
ALA   HB3  H  N N 75  
ALA   HXT  H  N N 76  
ARG   N    N  N N 77  
ARG   CA   C  N S 78  
ARG   C    C  N N 79  
ARG   O    O  N N 80  
ARG   CB   C  N N 81  
ARG   CG   C  N N 82  
ARG   CD   C  N N 83  
ARG   NE   N  N N 84  
ARG   CZ   C  N N 85  
ARG   NH1  N  N N 86  
ARG   NH2  N  N N 87  
ARG   OXT  O  N N 88  
ARG   H    H  N N 89  
ARG   H2   H  N N 90  
ARG   HA   H  N N 91  
ARG   HB2  H  N N 92  
ARG   HB3  H  N N 93  
ARG   HG2  H  N N 94  
ARG   HG3  H  N N 95  
ARG   HD2  H  N N 96  
ARG   HD3  H  N N 97  
ARG   HE   H  N N 98  
ARG   HH11 H  N N 99  
ARG   HH12 H  N N 100 
ARG   HH21 H  N N 101 
ARG   HH22 H  N N 102 
ARG   HXT  H  N N 103 
ASN   N    N  N N 104 
ASN   CA   C  N S 105 
ASN   C    C  N N 106 
ASN   O    O  N N 107 
ASN   CB   C  N N 108 
ASN   CG   C  N N 109 
ASN   OD1  O  N N 110 
ASN   ND2  N  N N 111 
ASN   OXT  O  N N 112 
ASN   H    H  N N 113 
ASN   H2   H  N N 114 
ASN   HA   H  N N 115 
ASN   HB2  H  N N 116 
ASN   HB3  H  N N 117 
ASN   HD21 H  N N 118 
ASN   HD22 H  N N 119 
ASN   HXT  H  N N 120 
ASP   N    N  N N 121 
ASP   CA   C  N S 122 
ASP   C    C  N N 123 
ASP   O    O  N N 124 
ASP   CB   C  N N 125 
ASP   CG   C  N N 126 
ASP   OD1  O  N N 127 
ASP   OD2  O  N N 128 
ASP   OXT  O  N N 129 
ASP   H    H  N N 130 
ASP   H2   H  N N 131 
ASP   HA   H  N N 132 
ASP   HB2  H  N N 133 
ASP   HB3  H  N N 134 
ASP   HD2  H  N N 135 
ASP   HXT  H  N N 136 
CL    CL   CL N N 137 
CYS   N    N  N N 138 
CYS   CA   C  N R 139 
CYS   C    C  N N 140 
CYS   O    O  N N 141 
CYS   CB   C  N N 142 
CYS   SG   S  N N 143 
CYS   OXT  O  N N 144 
CYS   H    H  N N 145 
CYS   H2   H  N N 146 
CYS   HA   H  N N 147 
CYS   HB2  H  N N 148 
CYS   HB3  H  N N 149 
CYS   HG   H  N N 150 
CYS   HXT  H  N N 151 
GLN   N    N  N N 152 
GLN   CA   C  N S 153 
GLN   C    C  N N 154 
GLN   O    O  N N 155 
GLN   CB   C  N N 156 
GLN   CG   C  N N 157 
GLN   CD   C  N N 158 
GLN   OE1  O  N N 159 
GLN   NE2  N  N N 160 
GLN   OXT  O  N N 161 
GLN   H    H  N N 162 
GLN   H2   H  N N 163 
GLN   HA   H  N N 164 
GLN   HB2  H  N N 165 
GLN   HB3  H  N N 166 
GLN   HG2  H  N N 167 
GLN   HG3  H  N N 168 
GLN   HE21 H  N N 169 
GLN   HE22 H  N N 170 
GLN   HXT  H  N N 171 
GLU   N    N  N N 172 
GLU   CA   C  N S 173 
GLU   C    C  N N 174 
GLU   O    O  N N 175 
GLU   CB   C  N N 176 
GLU   CG   C  N N 177 
GLU   CD   C  N N 178 
GLU   OE1  O  N N 179 
GLU   OE2  O  N N 180 
GLU   OXT  O  N N 181 
GLU   H    H  N N 182 
GLU   H2   H  N N 183 
GLU   HA   H  N N 184 
GLU   HB2  H  N N 185 
GLU   HB3  H  N N 186 
GLU   HG2  H  N N 187 
GLU   HG3  H  N N 188 
GLU   HE2  H  N N 189 
GLU   HXT  H  N N 190 
GLY   N    N  N N 191 
GLY   CA   C  N N 192 
GLY   C    C  N N 193 
GLY   O    O  N N 194 
GLY   OXT  O  N N 195 
GLY   H    H  N N 196 
GLY   H2   H  N N 197 
GLY   HA2  H  N N 198 
GLY   HA3  H  N N 199 
GLY   HXT  H  N N 200 
HIS   N    N  N N 201 
HIS   CA   C  N S 202 
HIS   C    C  N N 203 
HIS   O    O  N N 204 
HIS   CB   C  N N 205 
HIS   CG   C  Y N 206 
HIS   ND1  N  Y N 207 
HIS   CD2  C  Y N 208 
HIS   CE1  C  Y N 209 
HIS   NE2  N  Y N 210 
HIS   OXT  O  N N 211 
HIS   H    H  N N 212 
HIS   H2   H  N N 213 
HIS   HA   H  N N 214 
HIS   HB2  H  N N 215 
HIS   HB3  H  N N 216 
HIS   HD1  H  N N 217 
HIS   HD2  H  N N 218 
HIS   HE1  H  N N 219 
HIS   HE2  H  N N 220 
HIS   HXT  H  N N 221 
HOH   O    O  N N 222 
HOH   H1   H  N N 223 
HOH   H2   H  N N 224 
ILE   N    N  N N 225 
ILE   CA   C  N S 226 
ILE   C    C  N N 227 
ILE   O    O  N N 228 
ILE   CB   C  N S 229 
ILE   CG1  C  N N 230 
ILE   CG2  C  N N 231 
ILE   CD1  C  N N 232 
ILE   OXT  O  N N 233 
ILE   H    H  N N 234 
ILE   H2   H  N N 235 
ILE   HA   H  N N 236 
ILE   HB   H  N N 237 
ILE   HG12 H  N N 238 
ILE   HG13 H  N N 239 
ILE   HG21 H  N N 240 
ILE   HG22 H  N N 241 
ILE   HG23 H  N N 242 
ILE   HD11 H  N N 243 
ILE   HD12 H  N N 244 
ILE   HD13 H  N N 245 
ILE   HXT  H  N N 246 
LEU   N    N  N N 247 
LEU   CA   C  N S 248 
LEU   C    C  N N 249 
LEU   O    O  N N 250 
LEU   CB   C  N N 251 
LEU   CG   C  N N 252 
LEU   CD1  C  N N 253 
LEU   CD2  C  N N 254 
LEU   OXT  O  N N 255 
LEU   H    H  N N 256 
LEU   H2   H  N N 257 
LEU   HA   H  N N 258 
LEU   HB2  H  N N 259 
LEU   HB3  H  N N 260 
LEU   HG   H  N N 261 
LEU   HD11 H  N N 262 
LEU   HD12 H  N N 263 
LEU   HD13 H  N N 264 
LEU   HD21 H  N N 265 
LEU   HD22 H  N N 266 
LEU   HD23 H  N N 267 
LEU   HXT  H  N N 268 
LYS   N    N  N N 269 
LYS   CA   C  N S 270 
LYS   C    C  N N 271 
LYS   O    O  N N 272 
LYS   CB   C  N N 273 
LYS   CG   C  N N 274 
LYS   CD   C  N N 275 
LYS   CE   C  N N 276 
LYS   NZ   N  N N 277 
LYS   OXT  O  N N 278 
LYS   H    H  N N 279 
LYS   H2   H  N N 280 
LYS   HA   H  N N 281 
LYS   HB2  H  N N 282 
LYS   HB3  H  N N 283 
LYS   HG2  H  N N 284 
LYS   HG3  H  N N 285 
LYS   HD2  H  N N 286 
LYS   HD3  H  N N 287 
LYS   HE2  H  N N 288 
LYS   HE3  H  N N 289 
LYS   HZ1  H  N N 290 
LYS   HZ2  H  N N 291 
LYS   HZ3  H  N N 292 
LYS   HXT  H  N N 293 
MET   N    N  N N 294 
MET   CA   C  N S 295 
MET   C    C  N N 296 
MET   O    O  N N 297 
MET   CB   C  N N 298 
MET   CG   C  N N 299 
MET   SD   S  N N 300 
MET   CE   C  N N 301 
MET   OXT  O  N N 302 
MET   H    H  N N 303 
MET   H2   H  N N 304 
MET   HA   H  N N 305 
MET   HB2  H  N N 306 
MET   HB3  H  N N 307 
MET   HG2  H  N N 308 
MET   HG3  H  N N 309 
MET   HE1  H  N N 310 
MET   HE2  H  N N 311 
MET   HE3  H  N N 312 
MET   HXT  H  N N 313 
NA    NA   NA N N 314 
PHE   N    N  N N 315 
PHE   CA   C  N S 316 
PHE   C    C  N N 317 
PHE   O    O  N N 318 
PHE   CB   C  N N 319 
PHE   CG   C  Y N 320 
PHE   CD1  C  Y N 321 
PHE   CD2  C  Y N 322 
PHE   CE1  C  Y N 323 
PHE   CE2  C  Y N 324 
PHE   CZ   C  Y N 325 
PHE   OXT  O  N N 326 
PHE   H    H  N N 327 
PHE   H2   H  N N 328 
PHE   HA   H  N N 329 
PHE   HB2  H  N N 330 
PHE   HB3  H  N N 331 
PHE   HD1  H  N N 332 
PHE   HD2  H  N N 333 
PHE   HE1  H  N N 334 
PHE   HE2  H  N N 335 
PHE   HZ   H  N N 336 
PHE   HXT  H  N N 337 
PRO   N    N  N N 338 
PRO   CA   C  N S 339 
PRO   C    C  N N 340 
PRO   O    O  N N 341 
PRO   CB   C  N N 342 
PRO   CG   C  N N 343 
PRO   CD   C  N N 344 
PRO   OXT  O  N N 345 
PRO   H    H  N N 346 
PRO   HA   H  N N 347 
PRO   HB2  H  N N 348 
PRO   HB3  H  N N 349 
PRO   HG2  H  N N 350 
PRO   HG3  H  N N 351 
PRO   HD2  H  N N 352 
PRO   HD3  H  N N 353 
PRO   HXT  H  N N 354 
SER   N    N  N N 355 
SER   CA   C  N S 356 
SER   C    C  N N 357 
SER   O    O  N N 358 
SER   CB   C  N N 359 
SER   OG   O  N N 360 
SER   OXT  O  N N 361 
SER   H    H  N N 362 
SER   H2   H  N N 363 
SER   HA   H  N N 364 
SER   HB2  H  N N 365 
SER   HB3  H  N N 366 
SER   HG   H  N N 367 
SER   HXT  H  N N 368 
THR   N    N  N N 369 
THR   CA   C  N S 370 
THR   C    C  N N 371 
THR   O    O  N N 372 
THR   CB   C  N R 373 
THR   OG1  O  N N 374 
THR   CG2  C  N N 375 
THR   OXT  O  N N 376 
THR   H    H  N N 377 
THR   H2   H  N N 378 
THR   HA   H  N N 379 
THR   HB   H  N N 380 
THR   HG1  H  N N 381 
THR   HG21 H  N N 382 
THR   HG22 H  N N 383 
THR   HG23 H  N N 384 
THR   HXT  H  N N 385 
TRP   N    N  N N 386 
TRP   CA   C  N S 387 
TRP   C    C  N N 388 
TRP   O    O  N N 389 
TRP   CB   C  N N 390 
TRP   CG   C  Y N 391 
TRP   CD1  C  Y N 392 
TRP   CD2  C  Y N 393 
TRP   NE1  N  Y N 394 
TRP   CE2  C  Y N 395 
TRP   CE3  C  Y N 396 
TRP   CZ2  C  Y N 397 
TRP   CZ3  C  Y N 398 
TRP   CH2  C  Y N 399 
TRP   OXT  O  N N 400 
TRP   H    H  N N 401 
TRP   H2   H  N N 402 
TRP   HA   H  N N 403 
TRP   HB2  H  N N 404 
TRP   HB3  H  N N 405 
TRP   HD1  H  N N 406 
TRP   HE1  H  N N 407 
TRP   HE3  H  N N 408 
TRP   HZ2  H  N N 409 
TRP   HZ3  H  N N 410 
TRP   HH2  H  N N 411 
TRP   HXT  H  N N 412 
TYR   N    N  N N 413 
TYR   CA   C  N S 414 
TYR   C    C  N N 415 
TYR   O    O  N N 416 
TYR   CB   C  N N 417 
TYR   CG   C  Y N 418 
TYR   CD1  C  Y N 419 
TYR   CD2  C  Y N 420 
TYR   CE1  C  Y N 421 
TYR   CE2  C  Y N 422 
TYR   CZ   C  Y N 423 
TYR   OH   O  N N 424 
TYR   OXT  O  N N 425 
TYR   H    H  N N 426 
TYR   H2   H  N N 427 
TYR   HA   H  N N 428 
TYR   HB2  H  N N 429 
TYR   HB3  H  N N 430 
TYR   HD1  H  N N 431 
TYR   HD2  H  N N 432 
TYR   HE1  H  N N 433 
TYR   HE2  H  N N 434 
TYR   HH   H  N N 435 
TYR   HXT  H  N N 436 
VAL   N    N  N N 437 
VAL   CA   C  N S 438 
VAL   C    C  N N 439 
VAL   O    O  N N 440 
VAL   CB   C  N N 441 
VAL   CG1  C  N N 442 
VAL   CG2  C  N N 443 
VAL   OXT  O  N N 444 
VAL   H    H  N N 445 
VAL   H2   H  N N 446 
VAL   HA   H  N N 447 
VAL   HB   H  N N 448 
VAL   HG11 H  N N 449 
VAL   HG12 H  N N 450 
VAL   HG13 H  N N 451 
VAL   HG21 H  N N 452 
VAL   HG22 H  N N 453 
VAL   HG23 H  N N 454 
VAL   HXT  H  N N 455 
VVB   V5   V  N N 456 
VVB   O12  O  N N 457 
VVB   O13  O  N N 458 
VVB   H1   H  N N 459 
VVB   H2   H  N N 460 
# 
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 
A1IE3 N   CA   sing N N 1   
A1IE3 CA  CB   sing N N 2   
A1IE3 CA  C    sing N N 3   
A1IE3 CB  CG   sing N N 4   
A1IE3 CG  CD   sing N N 5   
A1IE3 CD  CE   sing N N 6   
A1IE3 CE  NZ   sing N N 7   
A1IE3 NZ  C1   doub N N 8   
A1IE3 C   O    doub N N 9   
A1IE3 C1  C2   sing N N 10  
A1IE3 C2  C3   doub N Z 11  
A1IE3 C3  C4   sing N N 12  
A1IE3 C4  O5   sing N N 13  
A1IE3 O3  C3   sing N N 14  
A1IE3 O4  C4   doub N N 15  
A1IE3 V1  O3   sing N N 16  
A1IE3 V1  O4   sing N N 17  
A1IE3 V1  O7   sing N N 18  
A1IE3 V1  O6   doub N N 19  
A1IE3 V1  O8   sing N N 20  
A1IE3 V1  O9   sing N N 21  
A1IE3 O8  C8   sing N N 22  
A1IE3 C8  C9   sing N N 23  
A1IE3 O9  C9   doub N N 24  
A1IE3 C9  O15  sing N N 25  
A1IE3 C12 C8   sing N N 26  
A1IE3 C12 C13  doub N E 27  
A1IE3 O16 C13  sing N N 28  
A1IE3 V2  O5   sing N N 29  
A1IE3 V2  O11  sing N N 30  
A1IE3 V2  O12  sing N N 31  
A1IE3 V2  O13  doub N N 32  
A1IE3 V2  O14  sing N N 33  
A1IE3 C   H1   sing N N 34  
A1IE3 N   H2   sing N N 35  
A1IE3 N   H3   sing N N 36  
A1IE3 CA  H5   sing N N 37  
A1IE3 CB  H6   sing N N 38  
A1IE3 CB  H7   sing N N 39  
A1IE3 CG  H8   sing N N 40  
A1IE3 CG  H9   sing N N 41  
A1IE3 CD  H10  sing N N 42  
A1IE3 CD  H11  sing N N 43  
A1IE3 CE  H12  sing N N 44  
A1IE3 CE  H13  sing N N 45  
A1IE3 C1  H14  sing N N 46  
A1IE3 C2  H15  sing N N 47  
A1IE3 C8  H17  sing N N 48  
A1IE3 O15 H18  sing N N 49  
A1IE3 C12 H19  sing N N 50  
A1IE3 C13 H20  sing N N 51  
A1IE3 O16 H24  sing N N 52  
A1IE4 V1  O1   doub N N 53  
A1IE4 V1  O2   sing N N 54  
A1IE4 V1  O3   sing N N 55  
A1IE4 V1  O4   sing N N 56  
A1IE4 V1  O5   sing N N 57  
A1IE4 V1  O6   sing N N 58  
A1IE4 O2  H1   sing N N 59  
A1IE4 O3  H2   sing N N 60  
A1IE4 O4  H3   sing N N 61  
A1IE4 O5  H4   sing N N 62  
A1IE4 O6  H5   sing N N 63  
ALA   N   CA   sing N N 64  
ALA   N   H    sing N N 65  
ALA   N   H2   sing N N 66  
ALA   CA  C    sing N N 67  
ALA   CA  CB   sing N N 68  
ALA   CA  HA   sing N N 69  
ALA   C   O    doub N N 70  
ALA   C   OXT  sing N N 71  
ALA   CB  HB1  sing N N 72  
ALA   CB  HB2  sing N N 73  
ALA   CB  HB3  sing N N 74  
ALA   OXT HXT  sing N N 75  
ARG   N   CA   sing N N 76  
ARG   N   H    sing N N 77  
ARG   N   H2   sing N N 78  
ARG   CA  C    sing N N 79  
ARG   CA  CB   sing N N 80  
ARG   CA  HA   sing N N 81  
ARG   C   O    doub N N 82  
ARG   C   OXT  sing N N 83  
ARG   CB  CG   sing N N 84  
ARG   CB  HB2  sing N N 85  
ARG   CB  HB3  sing N N 86  
ARG   CG  CD   sing N N 87  
ARG   CG  HG2  sing N N 88  
ARG   CG  HG3  sing N N 89  
ARG   CD  NE   sing N N 90  
ARG   CD  HD2  sing N N 91  
ARG   CD  HD3  sing N N 92  
ARG   NE  CZ   sing N N 93  
ARG   NE  HE   sing N N 94  
ARG   CZ  NH1  sing N N 95  
ARG   CZ  NH2  doub N N 96  
ARG   NH1 HH11 sing N N 97  
ARG   NH1 HH12 sing N N 98  
ARG   NH2 HH21 sing N N 99  
ARG   NH2 HH22 sing N N 100 
ARG   OXT HXT  sing N N 101 
ASN   N   CA   sing N N 102 
ASN   N   H    sing N N 103 
ASN   N   H2   sing N N 104 
ASN   CA  C    sing N N 105 
ASN   CA  CB   sing N N 106 
ASN   CA  HA   sing N N 107 
ASN   C   O    doub N N 108 
ASN   C   OXT  sing N N 109 
ASN   CB  CG   sing N N 110 
ASN   CB  HB2  sing N N 111 
ASN   CB  HB3  sing N N 112 
ASN   CG  OD1  doub N N 113 
ASN   CG  ND2  sing N N 114 
ASN   ND2 HD21 sing N N 115 
ASN   ND2 HD22 sing N N 116 
ASN   OXT HXT  sing N N 117 
ASP   N   CA   sing N N 118 
ASP   N   H    sing N N 119 
ASP   N   H2   sing N N 120 
ASP   CA  C    sing N N 121 
ASP   CA  CB   sing N N 122 
ASP   CA  HA   sing N N 123 
ASP   C   O    doub N N 124 
ASP   C   OXT  sing N N 125 
ASP   CB  CG   sing N N 126 
ASP   CB  HB2  sing N N 127 
ASP   CB  HB3  sing N N 128 
ASP   CG  OD1  doub N N 129 
ASP   CG  OD2  sing N N 130 
ASP   OD2 HD2  sing N N 131 
ASP   OXT HXT  sing N N 132 
CYS   N   CA   sing N N 133 
CYS   N   H    sing N N 134 
CYS   N   H2   sing N N 135 
CYS   CA  C    sing N N 136 
CYS   CA  CB   sing N N 137 
CYS   CA  HA   sing N N 138 
CYS   C   O    doub N N 139 
CYS   C   OXT  sing N N 140 
CYS   CB  SG   sing N N 141 
CYS   CB  HB2  sing N N 142 
CYS   CB  HB3  sing N N 143 
CYS   SG  HG   sing N N 144 
CYS   OXT HXT  sing N N 145 
GLN   N   CA   sing N N 146 
GLN   N   H    sing N N 147 
GLN   N   H2   sing N N 148 
GLN   CA  C    sing N N 149 
GLN   CA  CB   sing N N 150 
GLN   CA  HA   sing N N 151 
GLN   C   O    doub N N 152 
GLN   C   OXT  sing N N 153 
GLN   CB  CG   sing N N 154 
GLN   CB  HB2  sing N N 155 
GLN   CB  HB3  sing N N 156 
GLN   CG  CD   sing N N 157 
GLN   CG  HG2  sing N N 158 
GLN   CG  HG3  sing N N 159 
GLN   CD  OE1  doub N N 160 
GLN   CD  NE2  sing N N 161 
GLN   NE2 HE21 sing N N 162 
GLN   NE2 HE22 sing N N 163 
GLN   OXT HXT  sing N N 164 
GLU   N   CA   sing N N 165 
GLU   N   H    sing N N 166 
GLU   N   H2   sing N N 167 
GLU   CA  C    sing N N 168 
GLU   CA  CB   sing N N 169 
GLU   CA  HA   sing N N 170 
GLU   C   O    doub N N 171 
GLU   C   OXT  sing N N 172 
GLU   CB  CG   sing N N 173 
GLU   CB  HB2  sing N N 174 
GLU   CB  HB3  sing N N 175 
GLU   CG  CD   sing N N 176 
GLU   CG  HG2  sing N N 177 
GLU   CG  HG3  sing N N 178 
GLU   CD  OE1  doub N N 179 
GLU   CD  OE2  sing N N 180 
GLU   OE2 HE2  sing N N 181 
GLU   OXT HXT  sing N N 182 
GLY   N   CA   sing N N 183 
GLY   N   H    sing N N 184 
GLY   N   H2   sing N N 185 
GLY   CA  C    sing N N 186 
GLY   CA  HA2  sing N N 187 
GLY   CA  HA3  sing N N 188 
GLY   C   O    doub N N 189 
GLY   C   OXT  sing N N 190 
GLY   OXT HXT  sing N N 191 
HIS   N   CA   sing N N 192 
HIS   N   H    sing N N 193 
HIS   N   H2   sing N N 194 
HIS   CA  C    sing N N 195 
HIS   CA  CB   sing N N 196 
HIS   CA  HA   sing N N 197 
HIS   C   O    doub N N 198 
HIS   C   OXT  sing N N 199 
HIS   CB  CG   sing N N 200 
HIS   CB  HB2  sing N N 201 
HIS   CB  HB3  sing N N 202 
HIS   CG  ND1  sing Y N 203 
HIS   CG  CD2  doub Y N 204 
HIS   ND1 CE1  doub Y N 205 
HIS   ND1 HD1  sing N N 206 
HIS   CD2 NE2  sing Y N 207 
HIS   CD2 HD2  sing N N 208 
HIS   CE1 NE2  sing Y N 209 
HIS   CE1 HE1  sing N N 210 
HIS   NE2 HE2  sing N N 211 
HIS   OXT HXT  sing N N 212 
HOH   O   H1   sing N N 213 
HOH   O   H2   sing N N 214 
ILE   N   CA   sing N N 215 
ILE   N   H    sing N N 216 
ILE   N   H2   sing N N 217 
ILE   CA  C    sing N N 218 
ILE   CA  CB   sing N N 219 
ILE   CA  HA   sing N N 220 
ILE   C   O    doub N N 221 
ILE   C   OXT  sing N N 222 
ILE   CB  CG1  sing N N 223 
ILE   CB  CG2  sing N N 224 
ILE   CB  HB   sing N N 225 
ILE   CG1 CD1  sing N N 226 
ILE   CG1 HG12 sing N N 227 
ILE   CG1 HG13 sing N N 228 
ILE   CG2 HG21 sing N N 229 
ILE   CG2 HG22 sing N N 230 
ILE   CG2 HG23 sing N N 231 
ILE   CD1 HD11 sing N N 232 
ILE   CD1 HD12 sing N N 233 
ILE   CD1 HD13 sing N N 234 
ILE   OXT HXT  sing N N 235 
LEU   N   CA   sing N N 236 
LEU   N   H    sing N N 237 
LEU   N   H2   sing N N 238 
LEU   CA  C    sing N N 239 
LEU   CA  CB   sing N N 240 
LEU   CA  HA   sing N N 241 
LEU   C   O    doub N N 242 
LEU   C   OXT  sing N N 243 
LEU   CB  CG   sing N N 244 
LEU   CB  HB2  sing N N 245 
LEU   CB  HB3  sing N N 246 
LEU   CG  CD1  sing N N 247 
LEU   CG  CD2  sing N N 248 
LEU   CG  HG   sing N N 249 
LEU   CD1 HD11 sing N N 250 
LEU   CD1 HD12 sing N N 251 
LEU   CD1 HD13 sing N N 252 
LEU   CD2 HD21 sing N N 253 
LEU   CD2 HD22 sing N N 254 
LEU   CD2 HD23 sing N N 255 
LEU   OXT HXT  sing N N 256 
LYS   N   CA   sing N N 257 
LYS   N   H    sing N N 258 
LYS   N   H2   sing N N 259 
LYS   CA  C    sing N N 260 
LYS   CA  CB   sing N N 261 
LYS   CA  HA   sing N N 262 
LYS   C   O    doub N N 263 
LYS   C   OXT  sing N N 264 
LYS   CB  CG   sing N N 265 
LYS   CB  HB2  sing N N 266 
LYS   CB  HB3  sing N N 267 
LYS   CG  CD   sing N N 268 
LYS   CG  HG2  sing N N 269 
LYS   CG  HG3  sing N N 270 
LYS   CD  CE   sing N N 271 
LYS   CD  HD2  sing N N 272 
LYS   CD  HD3  sing N N 273 
LYS   CE  NZ   sing N N 274 
LYS   CE  HE2  sing N N 275 
LYS   CE  HE3  sing N N 276 
LYS   NZ  HZ1  sing N N 277 
LYS   NZ  HZ2  sing N N 278 
LYS   NZ  HZ3  sing N N 279 
LYS   OXT HXT  sing N N 280 
MET   N   CA   sing N N 281 
MET   N   H    sing N N 282 
MET   N   H2   sing N N 283 
MET   CA  C    sing N N 284 
MET   CA  CB   sing N N 285 
MET   CA  HA   sing N N 286 
MET   C   O    doub N N 287 
MET   C   OXT  sing N N 288 
MET   CB  CG   sing N N 289 
MET   CB  HB2  sing N N 290 
MET   CB  HB3  sing N N 291 
MET   CG  SD   sing N N 292 
MET   CG  HG2  sing N N 293 
MET   CG  HG3  sing N N 294 
MET   SD  CE   sing N N 295 
MET   CE  HE1  sing N N 296 
MET   CE  HE2  sing N N 297 
MET   CE  HE3  sing N N 298 
MET   OXT HXT  sing N N 299 
PHE   N   CA   sing N N 300 
PHE   N   H    sing N N 301 
PHE   N   H2   sing N N 302 
PHE   CA  C    sing N N 303 
PHE   CA  CB   sing N N 304 
PHE   CA  HA   sing N N 305 
PHE   C   O    doub N N 306 
PHE   C   OXT  sing N N 307 
PHE   CB  CG   sing N N 308 
PHE   CB  HB2  sing N N 309 
PHE   CB  HB3  sing N N 310 
PHE   CG  CD1  doub Y N 311 
PHE   CG  CD2  sing Y N 312 
PHE   CD1 CE1  sing Y N 313 
PHE   CD1 HD1  sing N N 314 
PHE   CD2 CE2  doub Y N 315 
PHE   CD2 HD2  sing N N 316 
PHE   CE1 CZ   doub Y N 317 
PHE   CE1 HE1  sing N N 318 
PHE   CE2 CZ   sing Y N 319 
PHE   CE2 HE2  sing N N 320 
PHE   CZ  HZ   sing N N 321 
PHE   OXT HXT  sing N N 322 
PRO   N   CA   sing N N 323 
PRO   N   CD   sing N N 324 
PRO   N   H    sing N N 325 
PRO   CA  C    sing N N 326 
PRO   CA  CB   sing N N 327 
PRO   CA  HA   sing N N 328 
PRO   C   O    doub N N 329 
PRO   C   OXT  sing N N 330 
PRO   CB  CG   sing N N 331 
PRO   CB  HB2  sing N N 332 
PRO   CB  HB3  sing N N 333 
PRO   CG  CD   sing N N 334 
PRO   CG  HG2  sing N N 335 
PRO   CG  HG3  sing N N 336 
PRO   CD  HD2  sing N N 337 
PRO   CD  HD3  sing N N 338 
PRO   OXT HXT  sing N N 339 
SER   N   CA   sing N N 340 
SER   N   H    sing N N 341 
SER   N   H2   sing N N 342 
SER   CA  C    sing N N 343 
SER   CA  CB   sing N N 344 
SER   CA  HA   sing N N 345 
SER   C   O    doub N N 346 
SER   C   OXT  sing N N 347 
SER   CB  OG   sing N N 348 
SER   CB  HB2  sing N N 349 
SER   CB  HB3  sing N N 350 
SER   OG  HG   sing N N 351 
SER   OXT HXT  sing N N 352 
THR   N   CA   sing N N 353 
THR   N   H    sing N N 354 
THR   N   H2   sing N N 355 
THR   CA  C    sing N N 356 
THR   CA  CB   sing N N 357 
THR   CA  HA   sing N N 358 
THR   C   O    doub N N 359 
THR   C   OXT  sing N N 360 
THR   CB  OG1  sing N N 361 
THR   CB  CG2  sing N N 362 
THR   CB  HB   sing N N 363 
THR   OG1 HG1  sing N N 364 
THR   CG2 HG21 sing N N 365 
THR   CG2 HG22 sing N N 366 
THR   CG2 HG23 sing N N 367 
THR   OXT HXT  sing N N 368 
TRP   N   CA   sing N N 369 
TRP   N   H    sing N N 370 
TRP   N   H2   sing N N 371 
TRP   CA  C    sing N N 372 
TRP   CA  CB   sing N N 373 
TRP   CA  HA   sing N N 374 
TRP   C   O    doub N N 375 
TRP   C   OXT  sing N N 376 
TRP   CB  CG   sing N N 377 
TRP   CB  HB2  sing N N 378 
TRP   CB  HB3  sing N N 379 
TRP   CG  CD1  doub Y N 380 
TRP   CG  CD2  sing Y N 381 
TRP   CD1 NE1  sing Y N 382 
TRP   CD1 HD1  sing N N 383 
TRP   CD2 CE2  doub Y N 384 
TRP   CD2 CE3  sing Y N 385 
TRP   NE1 CE2  sing Y N 386 
TRP   NE1 HE1  sing N N 387 
TRP   CE2 CZ2  sing Y N 388 
TRP   CE3 CZ3  doub Y N 389 
TRP   CE3 HE3  sing N N 390 
TRP   CZ2 CH2  doub Y N 391 
TRP   CZ2 HZ2  sing N N 392 
TRP   CZ3 CH2  sing Y N 393 
TRP   CZ3 HZ3  sing N N 394 
TRP   CH2 HH2  sing N N 395 
TRP   OXT HXT  sing N N 396 
TYR   N   CA   sing N N 397 
TYR   N   H    sing N N 398 
TYR   N   H2   sing N N 399 
TYR   CA  C    sing N N 400 
TYR   CA  CB   sing N N 401 
TYR   CA  HA   sing N N 402 
TYR   C   O    doub N N 403 
TYR   C   OXT  sing N N 404 
TYR   CB  CG   sing N N 405 
TYR   CB  HB2  sing N N 406 
TYR   CB  HB3  sing N N 407 
TYR   CG  CD1  doub Y N 408 
TYR   CG  CD2  sing Y N 409 
TYR   CD1 CE1  sing Y N 410 
TYR   CD1 HD1  sing N N 411 
TYR   CD2 CE2  doub Y N 412 
TYR   CD2 HD2  sing N N 413 
TYR   CE1 CZ   doub Y N 414 
TYR   CE1 HE1  sing N N 415 
TYR   CE2 CZ   sing Y N 416 
TYR   CE2 HE2  sing N N 417 
TYR   CZ  OH   sing N N 418 
TYR   OH  HH   sing N N 419 
TYR   OXT HXT  sing N N 420 
VAL   N   CA   sing N N 421 
VAL   N   H    sing N N 422 
VAL   N   H2   sing N N 423 
VAL   CA  C    sing N N 424 
VAL   CA  CB   sing N N 425 
VAL   CA  HA   sing N N 426 
VAL   C   O    doub N N 427 
VAL   C   OXT  sing N N 428 
VAL   CB  CG1  sing N N 429 
VAL   CB  CG2  sing N N 430 
VAL   CB  HB   sing N N 431 
VAL   CG1 HG11 sing N N 432 
VAL   CG1 HG12 sing N N 433 
VAL   CG1 HG13 sing N N 434 
VAL   CG2 HG21 sing N N 435 
VAL   CG2 HG22 sing N N 436 
VAL   CG2 HG23 sing N N 437 
VAL   OXT HXT  sing N N 438 
VVB   V5  O12  sing N N 439 
VVB   V5  O13  sing N N 440 
VVB   O12 H1   sing N N 441 
VVB   O13 H2   sing N N 442 
# 
_pdbx_audit_support.funding_organization   'Ministero dell Universita e della Ricerca' 
_pdbx_audit_support.country                Italy 
_pdbx_audit_support.grant_number           2022JMFC3X 
_pdbx_audit_support.ordinal                1 
# 
_pdbx_initial_refinement_model.id               1 
_pdbx_initial_refinement_model.entity_id_list   ? 
_pdbx_initial_refinement_model.type             'experimental model' 
_pdbx_initial_refinement_model.source_name      PDB 
_pdbx_initial_refinement_model.accession_code   193L 
_pdbx_initial_refinement_model.details          ? 
# 
_atom_sites.entry_id                    9FMY 
_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]   0.012802 
_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]   0.012802 
_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]   0.026874 
_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   
CL 17 17 11.460 0.010  7.196 1.166  6.255 18.519 1.645 47.778  -9.338  
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 
NA 11 11 4.766  3.285  3.176 8.842  1.268 0.314  1.114 129.424 0.736   
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  1.056   
V  23 23 10.299 6.866  7.353 0.438  2.071 26.894 2.058 102.478 1.552   
# 
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   . VAL   A 1 1   ? 2.061   12.033 7.611  1.000 13.365  0 2   VAL   AAA N   1 ? 
ATOM   2    C  CA  . VAL   A 1 1   ? 2.012   13.428 7.214  1.000 13.063  0 2   VAL   AAA CA  1 ? 
ATOM   3    C  C   . VAL   A 1 1   ? 0.615   13.694 6.665  1.000 13.098  0 2   VAL   AAA C   1 ? 
ATOM   4    O  O   . VAL   A 1 1   ? 0.220   13.127 5.654  1.000 16.915  0 2   VAL   AAA O   1 ? 
ATOM   5    C  CB  . VAL   A 1 1   ? 3.102   13.842 6.213  1.000 15.227  0 2   VAL   AAA CB  1 ? 
ATOM   6    C  CG1 . VAL   A 1 1   ? 2.977   15.276 5.787  1.000 19.092  0 2   VAL   AAA CG1 1 ? 
ATOM   7    C  CG2 . VAL   A 1 1   ? 4.497   13.556 6.749  1.000 15.650  0 2   VAL   AAA CG2 1 ? 
ATOM   8    N  N   . PHE   A 1 2   ? -0.135  14.494 7.383  1.000 12.953  0 3   PHE   AAA N   1 ? 
ATOM   9    C  CA  . PHE   A 1 2   ? -1.506  14.859 6.968  1.000 13.317  0 3   PHE   AAA CA  1 ? 
ATOM   10   C  C   . PHE   A 1 2   ? -1.451  15.939 5.920  1.000 13.529  0 3   PHE   AAA C   1 ? 
ATOM   11   O  O   . PHE   A 1 2   ? -0.636  16.832 5.978  1.000 14.194  0 3   PHE   AAA O   1 ? 
ATOM   12   C  CB  . PHE   A 1 2   ? -2.309  15.352 8.178  1.000 13.502  0 3   PHE   AAA CB  1 ? 
ATOM   13   C  CG  . PHE   A 1 2   ? -2.834  14.298 9.100  1.000 12.936  0 3   PHE   AAA CG  1 ? 
ATOM   14   C  CD1 . PHE   A 1 2   ? -2.024  13.698 10.049 1.000 13.457  0 3   PHE   AAA CD1 1 ? 
ATOM   15   C  CD2 . PHE   A 1 2   ? -4.176  13.944 9.048  1.000 13.327  0 3   PHE   AAA CD2 1 ? 
ATOM   16   C  CE1 . PHE   A 1 2   ? -2.541  12.772 10.908 1.000 15.016  0 3   PHE   AAA CE1 1 ? 
ATOM   17   C  CE2 . PHE   A 1 2   ? -4.696  13.016 9.918  1.000 14.628  0 3   PHE   AAA CE2 1 ? 
ATOM   18   C  CZ  . PHE   A 1 2   ? -3.884  12.430 10.837 1.000 15.489  0 3   PHE   AAA CZ  1 ? 
ATOM   19   N  N   . GLY   A 1 3   ? -2.437  15.960 5.037  1.000 15.510  0 4   GLY   AAA N   1 ? 
ATOM   20   C  CA  . GLY   A 1 3   ? -2.827  17.154 4.294  1.000 16.343  0 4   GLY   AAA CA  1 ? 
ATOM   21   C  C   . GLY   A 1 3   ? -3.540  18.132 5.217  1.000 15.225  0 4   GLY   AAA C   1 ? 
ATOM   22   O  O   . GLY   A 1 3   ? -4.112  17.750 6.234  1.000 15.048  0 4   GLY   AAA O   1 ? 
ATOM   23   N  N   . ARG   A 1 4   ? -3.597  19.395 4.812  1.000 16.637  0 5   ARG   AAA N   1 ? 
ATOM   24   C  CA  . ARG   A 1 4   ? -4.250  20.461 5.612  1.000 15.422  0 5   ARG   AAA CA  1 ? 
ATOM   25   C  C   . ARG   A 1 4   ? -5.713  20.126 5.903  1.000 14.315  0 5   ARG   AAA C   1 ? 
ATOM   26   O  O   . ARG   A 1 4   ? -6.174  20.148 7.015  1.000 14.425  0 5   ARG   AAA O   1 ? 
ATOM   27   C  CB  . ARG   A 1 4   ? -4.091  21.737 4.805  1.000 17.529  0 5   ARG   AAA CB  1 ? 
ATOM   28   C  CG  . ARG   A 1 4   ? -4.788  22.941 5.406  1.000 17.690  0 5   ARG   AAA CG  1 ? 
ATOM   29   C  CD  . ARG   A 1 4   ? -4.649  24.198 4.546  1.000 18.689  0 5   ARG   AAA CD  1 ? 
ATOM   30   N  NE  . ARG   A 1 4   ? -5.166  24.103 3.188  1.000 21.171  0 5   ARG   AAA NE  1 ? 
ATOM   31   C  CZ  . ARG   A 1 4   ? -6.408  24.380 2.834  1.000 21.403  0 5   ARG   AAA CZ  1 ? 
ATOM   32   N  NH1 . ARG   A 1 4   ? -7.295  24.730 3.728  1.000 20.176  0 5   ARG   AAA NH1 1 ? 
ATOM   33   N  NH2 . ARG   A 1 4   ? -6.782  24.289 1.588  1.000 25.648  0 5   ARG   AAA NH2 1 ? 
ATOM   34   N  N   . CYS   A 1 5   ? -6.458  19.861 4.837  1.000 15.386  0 6   CYS   AAA N   1 ? 
ATOM   35   C  CA  . CYS   A 1 5   ? -7.891  19.554 5.003  1.000 16.075  0 6   CYS   AAA CA  1 ? 
ATOM   36   C  C   . CYS   A 1 5   ? -8.144  18.223 5.691  1.000 14.133  0 6   CYS   AAA C   1 ? 
ATOM   37   O  O   . CYS   A 1 5   ? -9.060  18.090 6.487  1.000 14.759  0 6   CYS   AAA O   1 ? 
ATOM   38   C  CB  . CYS   A 1 5   ? -8.651  19.601 3.690  1.000 17.876  0 6   CYS   AAA CB  1 ? 
ATOM   39   S  SG  . CYS   A 1 5   ? -8.778  21.265 2.991  1.000 21.106  0 6   CYS   AAA SG  1 ? 
ATOM   40   N  N   . GLU   A 1 6   ? -7.267  17.251 5.446  1.000 14.796  0 7   GLU   AAA N   1 ? 
ATOM   41   C  CA  . GLU   A 1 6   ? -7.362  15.965 6.150  1.000 14.445  0 7   GLU   AAA CA  1 ? 
ATOM   42   C  C   . GLU   A 1 6   ? -7.192  16.163 7.665  1.000 13.186  0 7   GLU   AAA C   1 ? 
ATOM   43   O  O   . GLU   A 1 6   ? -7.938  15.584 8.458  1.000 13.845  0 7   GLU   AAA O   1 ? 
ATOM   44   C  CB  . GLU   A 1 6   ? -6.276  15.109 5.550  1.000 16.817  0 7   GLU   AAA CB  1 ? 
ATOM   45   C  CG  . GLU   A 1 6   ? -6.355  13.740 5.999  1.000 18.527  0 7   GLU   AAA CG  1 ? 
ATOM   46   C  CD  . GLU   A 1 6   ? -5.143  12.899 5.578  1.000 19.635  0 7   GLU   AAA CD  1 ? 
ATOM   47   O  OE1 . GLU   A 1 6   ? -4.003  13.395 5.210  1.000 19.995  0 7   GLU   AAA OE1 1 ? 
ATOM   48   O  OE2 . GLU   A 1 6   ? -5.318  11.584 5.628  1.000 22.380  0 7   GLU   AAA OE2 1 ? 
ATOM   49   N  N   . LEU   A 1 7   ? -6.190  16.946 8.049  1.000 12.817  0 8   LEU   AAA N   1 ? 
ATOM   50   C  CA  . LEU   A 1 7   ? -5.968  17.193 9.476  1.000 12.122  0 8   LEU   AAA CA  1 ? 
ATOM   51   C  C   . LEU   A 1 7   ? -7.116  17.998 10.083 1.000 11.691  0 8   LEU   AAA C   1 ? 
ATOM   52   O  O   . LEU   A 1 7   ? -7.563  17.706 11.167 1.000 12.626  0 8   LEU   AAA O   1 ? 
ATOM   53   C  CB  . LEU   A 1 7   ? -4.649  17.903 9.704  1.000 12.643  0 8   LEU   AAA CB  1 ? 
ATOM   54   C  CG  . LEU   A 1 7   ? -4.326  18.095 11.189 1.000 12.753  0 8   LEU   AAA CG  1 ? 
ATOM   55   C  CD1 . LEU   A 1 7   ? -4.247  16.762 11.933 1.000 13.099  0 8   LEU   AAA CD1 1 ? 
ATOM   56   C  CD2 . LEU   A 1 7   ? -3.064  18.870 11.363 1.000 14.921  0 8   LEU   AAA CD2 1 ? 
ATOM   57   N  N   . ALA   A 1 8   ? -7.611  18.993 9.336  1.000 12.907  0 9   ALA   AAA N   1 ? 
ATOM   58   C  CA  . ALA   A 1 8   ? -8.759  19.783 9.805  1.000 13.000  0 9   ALA   AAA CA  1 ? 
ATOM   59   C  C   . ALA   A 1 8   ? -9.936  18.845 10.130 1.000 12.835  0 9   ALA   AAA C   1 ? 
ATOM   60   O  O   . ALA   A 1 8   ? -10.579 18.933 11.167 1.000 13.740  0 9   ALA   AAA O   1 ? 
ATOM   61   C  CB  . ALA   A 1 8   ? -9.166  20.835 8.809  1.000 14.158  0 9   ALA   AAA CB  1 ? 
ATOM   62   N  N   . ALA   A 1 9   ? -10.209 17.925 9.189  1.000 13.201  0 10  ALA   AAA N   1 ? 
ATOM   63   C  CA  . ALA   A 1 9   ? -11.301 16.957 9.351  1.000 14.387  0 10  ALA   AAA CA  1 ? 
ATOM   64   C  C   . ALA   A 1 9   ? -11.043 16.068 10.570 1.000 13.347  0 10  ALA   AAA C   1 ? 
ATOM   65   O  O   . ALA   A 1 9   ? -11.962 15.795 11.379 1.000 14.444  0 10  ALA   AAA O   1 ? 
ATOM   66   C  CB  . ALA   A 1 9   ? -11.508 16.137 8.080  1.000 16.215  0 10  ALA   AAA CB  1 ? 
ATOM   67   N  N   . ALA   A 1 10  ? -9.830  15.574 10.739 1.000 12.951  0 11  ALA   AAA N   1 ? 
ATOM   68   C  CA  . ALA   A 1 10  ? -9.519  14.680 11.869 1.000 12.959  0 11  ALA   AAA CA  1 ? 
ATOM   69   C  C   . ALA   A 1 10  ? -9.652  15.433 13.170 1.000 12.697  0 11  ALA   AAA C   1 ? 
ATOM   70   O  O   . ALA   A 1 10  ? -10.155 14.916 14.150 1.000 13.305  0 11  ALA   AAA O   1 ? 
ATOM   71   C  CB  . ALA   A 1 10  ? -8.123  14.113 11.701 1.000 13.344  0 11  ALA   AAA CB  1 ? 
ATOM   72   N  N   . MET   A 1 11  ? -9.152  16.670 13.216 1.000 12.339  0 12  MET   AAA N   1 ? 
ATOM   73   C  CA  . MET   A 1 11  ? -9.260  17.470 14.451 1.000 12.272  0 12  MET   AAA CA  1 ? 
ATOM   74   C  C   . MET   A 1 11  ? -10.711 17.735 14.795 1.000 13.657  0 12  MET   AAA C   1 ? 
ATOM   75   O  O   . MET   A 1 11  ? -11.091 17.704 15.970 1.000 15.336  0 12  MET   AAA O   1 ? 
ATOM   76   C  CB  . MET   A 1 11  ? -8.470  18.767 14.282 1.000 12.084  0 12  MET   AAA CB  1 ? 
ATOM   77   C  CG  . MET   A 1 11  ? -6.983  18.550 14.332 1.000 11.260  0 12  MET   AAA CG  1 ? 
ATOM   78   S  SD  . MET   A 1 11  ? -6.132  20.131 14.049 1.000 12.461  0 12  MET   AAA SD  1 ? 
ATOM   79   C  CE  . MET   A 1 11  ? -4.619  19.812 14.891 1.000 13.020  0 12  MET   AAA CE  1 ? 
ATOM   80   N  N   . LYS   A 1 12  ? -11.543 18.023 13.793 1.000 13.538  0 13  LYS   AAA N   1 ? 
ATOM   81   C  CA  . LYS   A 1 12  ? -12.971 18.266 14.041 1.000 15.354  0 13  LYS   AAA CA  1 ? 
ATOM   82   C  C   . LYS   A 1 12  ? -13.611 16.989 14.572 1.000 14.867  0 13  LYS   AAA C   1 ? 
ATOM   83   O  O   . LYS   A 1 12  ? -14.405 17.059 15.550 1.000 17.613  0 13  LYS   AAA O   1 ? 
ATOM   84   C  CB  . LYS   A 1 12  ? -13.641 18.719 12.758 1.000 17.960  0 13  LYS   AAA CB  1 ? 
ATOM   85   C  CG  . LYS   A 1 12  ? -15.112 18.998 12.992 1.000 23.245  0 13  LYS   AAA CG  1 ? 
ATOM   86   C  CD  . LYS   A 1 12  ? -15.820 19.596 11.821 1.000 29.103  0 13  LYS   AAA CD  1 ? 
ATOM   87   C  CE  . LYS   A 1 12  ? -17.305 19.739 12.114 1.000 40.710  0 13  LYS   AAA CE  1 ? 
ATOM   88   N  NZ  . LYS   A 1 12  ? -17.861 20.925 11.424 1.000 57.804  0 13  LYS   AAA NZ  1 ? 
ATOM   89   N  N   . ARG   A 1 13  ? -13.316 15.844 13.969 1.000 15.511  0 14  ARG   AAA N   1 ? 
ATOM   90   C  CA  . ARG   A 1 13  ? -13.925 14.583 14.452 1.000 17.079  0 14  ARG   AAA CA  1 ? 
ATOM   91   C  C   . ARG   A 1 13  ? -13.569 14.318 15.905 1.000 17.117  0 14  ARG   AAA C   1 ? 
ATOM   92   O  O   . ARG   A 1 13  ? -14.375 13.743 16.626 1.000 20.405  0 14  ARG   AAA O   1 ? 
ATOM   93   C  CB  . ARG   A 1 13  ? -13.444 13.385 13.589 1.000 20.436  0 14  ARG   AAA CB  1 ? 
ATOM   94   C  CG  . ARG   A 1 13  ? -14.126 12.060 13.888 1.000 22.028  0 14  ARG   AAA CG  1 ? 
ATOM   95   C  CD  . ARG   A 1 13  ? -13.484 10.965 13.063 1.000 24.757  0 14  ARG   AAA CD  1 ? 
ATOM   96   N  NE  . ARG   A 1 13  ? -12.158 10.391 13.363 1.000 24.046  0 14  ARG   AAA NE  1 ? 
ATOM   97   C  CZ  . ARG   A 1 13  ? -11.937 9.458  14.305 1.000 24.173  0 14  ARG   AAA CZ  1 ? 
ATOM   98   N  NH1 . ARG   A 1 13  ? -12.861 9.140  15.204 1.000 30.944  0 14  ARG   AAA NH1 1 ? 
ATOM   99   N  NH2 . ARG   A 1 13  ? -10.740 8.903  14.387 1.000 24.592  0 14  ARG   AAA NH2 1 ? 
ATOM   100  N  N   . HIS   A 1 14  ? -12.349 14.728 16.323 1.000 17.161  0 15  HIS   AAA N   1 ? 
ATOM   101  C  CA  . HIS   A 1 14  ? -11.823 14.449 17.674 1.000 18.187  0 15  HIS   AAA CA  1 ? 
ATOM   102  C  C   . HIS   A 1 14  ? -12.155 15.563 18.680 1.000 19.855  0 15  HIS   AAA C   1 ? 
ATOM   103  O  O   . HIS   A 1 14  ? -11.682 15.495 19.826 1.000 23.218  0 15  HIS   AAA O   1 ? 
ATOM   104  C  CB  . HIS   A 1 14  ? -10.312 14.157 17.667 1.000 18.400  0 15  HIS   AAA CB  1 ? 
ATOM   105  C  CG  . HIS   A 1 14  ? -9.887  12.852 17.093 1.000 19.491  0 15  HIS   AAA CG  1 ? 
ATOM   106  N  ND1 . HIS   A 1 14  ? -9.637  12.643 15.776 1.000 18.406  0 15  HIS   AAA ND1 1 ? 
ATOM   107  C  CD2 . HIS   A 1 14  ? -9.552  11.680 17.700 1.000 21.850  0 15  HIS   AAA CD2 1 ? 
ATOM   108  C  CE1 . HIS   A 1 14  ? -9.257  11.382 15.591 1.000 20.170  0 15  HIS   AAA CE1 1 ? 
ATOM   109  N  NE2 . HIS   A 1 14  ? -9.201  10.824 16.735 1.000 24.126  0 15  HIS   AAA NE2 1 ? 
ATOM   110  N  N   . GLY   A 1 15  ? -12.990 16.514 18.305 1.000 18.088  0 16  GLY   AAA N   1 ? 
ATOM   111  C  CA  . GLY   A 1 15  ? -13.609 17.502 19.207 1.000 20.287  0 16  GLY   AAA CA  1 ? 
ATOM   112  C  C   . GLY   A 1 15  ? -12.845 18.816 19.396 1.000 18.443  0 16  GLY   AAA C   1 ? 
ATOM   113  O  O   . GLY   A 1 15  ? -13.135 19.529 20.363 1.000 20.440  0 16  GLY   AAA O   1 ? 
ATOM   114  N  N   . LEU   A 1 16  ? -11.918 19.185 18.504 1.000 18.623  0 17  LEU   AAA N   1 ? 
ATOM   115  C  CA  . LEU   A 1 16  ? -11.158 20.448 18.699 1.000 17.097  0 17  LEU   AAA CA  1 ? 
ATOM   116  C  C   . LEU   A 1 16  ? -11.857 21.680 18.147 1.000 18.301  0 17  LEU   AAA C   1 ? 
ATOM   117  O  O   . LEU   A 1 16  ? -11.451 22.814 18.505 1.000 17.851  0 17  LEU   AAA O   1 ? 
ATOM   118  C  CB  . LEU   A 1 16  ? -9.785  20.343 18.064 1.000 15.960  0 17  LEU   AAA CB  1 ? 
ATOM   119  C  CG  . LEU   A 1 16  ? -8.800  19.531 18.868 1.000 16.084  0 17  LEU   AAA CG  1 ? 
ATOM   120  C  CD1 . LEU   A 1 16  ? -7.466  19.568 18.135 1.000 15.045  0 17  LEU   AAA CD1 1 ? 
ATOM   121  C  CD2 . LEU   A 1 16  ? -8.538  20.083 20.298 1.000 16.127  0 17  LEU   AAA CD2 1 ? 
ATOM   122  N  N   . ASP   A 1 17  ? -12.839 21.557 17.294 1.000 19.014  0 18  ASP   AAA N   1 ? 
ATOM   123  C  CA  . ASP   A 1 17  ? -13.411 22.778 16.688 1.000 19.258  0 18  ASP   AAA CA  1 ? 
ATOM   124  C  C   . ASP   A 1 17  ? -14.149 23.577 17.772 1.000 20.812  0 18  ASP   AAA C   1 ? 
ATOM   125  O  O   . ASP   A 1 17  ? -15.087 23.068 18.409 1.000 21.718  0 18  ASP   AAA O   1 ? 
ATOM   126  C  CB  . ASP   A 1 17  ? -14.363 22.435 15.557 1.000 23.961  0 18  ASP   AAA CB  1 ? 
ATOM   127  C  CG  . ASP   A 1 17  ? -14.744 23.580 14.633 1.000 32.983  0 18  ASP   AAA CG  1 ? 
ATOM   128  O  OD1 . ASP   A 1 17  ? -14.325 24.749 14.856 1.000 30.779  0 18  ASP   AAA OD1 1 ? 
ATOM   129  O  OD2 . ASP   A 1 17  ? -15.386 23.275 13.622 1.000 43.158  0 18  ASP   AAA OD2 1 ? 
ATOM   130  N  N   . ASN   A 1 18  ? -13.668 24.775 18.046 1.000 18.540  0 19  ASN   AAA N   1 ? 
ATOM   131  C  CA  . ASN   A 1 18  ? -14.177 25.685 19.082 1.000 18.629  0 19  ASN   AAA CA  1 ? 
ATOM   132  C  C   . ASN   A 1 18  ? -13.946 25.145 20.489 1.000 17.018  0 19  ASN   AAA C   1 ? 
ATOM   133  O  O   . ASN   A 1 18  ? -14.541 25.655 21.454 1.000 18.762  0 19  ASN   AAA O   1 ? 
ATOM   134  C  CB  . ASN   A 1 18  ? -15.659 25.996 18.836 1.000 23.372  0 19  ASN   AAA CB  1 ? 
ATOM   135  C  CG  . ASN   A 1 18  ? -15.944 26.495 17.434 1.000 38.014  0 19  ASN   AAA CG  1 ? 
ATOM   136  O  OD1 . ASN   A 1 18  ? -16.914 26.049 16.798 1.000 44.839  0 19  ASN   AAA OD1 1 ? 
ATOM   137  N  ND2 . ASN   A 1 18  ? -15.154 27.438 16.947 1.000 42.408  0 19  ASN   AAA ND2 1 ? 
ATOM   138  N  N   . TYR   A 1 19  ? -13.018 24.225 20.672 1.000 16.122  0 20  TYR   AAA N   1 ? 
ATOM   139  C  CA  . TYR   A 1 19  ? -12.679 23.739 22.032 1.000 15.713  0 20  TYR   AAA CA  1 ? 
ATOM   140  C  C   . TYR   A 1 19  ? -11.999 24.875 22.804 1.000 15.422  0 20  TYR   AAA C   1 ? 
ATOM   141  O  O   . TYR   A 1 19  ? -11.052 25.494 22.294 1.000 14.646  0 20  TYR   AAA O   1 ? 
ATOM   142  C  CB  . TYR   A 1 19  ? -11.804 22.496 21.948 1.000 15.811  0 20  TYR   AAA CB  1 ? 
ATOM   143  C  CG  . TYR   A 1 19  ? -11.594 21.858 23.282 1.000 16.710  0 20  TYR   AAA CG  1 ? 
ATOM   144  C  CD1 . TYR   A 1 19  ? -12.534 20.967 23.762 1.000 19.639  0 20  TYR   AAA CD1 1 ? 
ATOM   145  C  CD2 . TYR   A 1 19  ? -10.545 22.181 24.109 1.000 16.221  0 20  TYR   AAA CD2 1 ? 
ATOM   146  C  CE1 . TYR   A 1 19  ? -12.441 20.399 25.017 1.000 21.079  0 20  TYR   AAA CE1 1 ? 
ATOM   147  C  CE2 . TYR   A 1 19  ? -10.435 21.634 25.362 1.000 16.613  0 20  TYR   AAA CE2 1 ? 
ATOM   148  C  CZ  . TYR   A 1 19  ? -11.391 20.757 25.834 1.000 19.980  0 20  TYR   AAA CZ  1 ? 
ATOM   149  O  OH  . TYR   A 1 19  ? -11.209 20.227 27.075 1.000 24.472  0 20  TYR   AAA OH  1 ? 
ATOM   150  N  N   A ARG   A 1 20  ? -12.523 25.069 24.008 0.500 16.940  0 21  ARG   AAA N   1 ? 
ATOM   151  N  N   B ARG   A 1 20  ? -12.546 25.276 23.961 0.500 16.867  0 21  ARG   AAA N   1 ? 
ATOM   152  C  CA  A ARG   A 1 20  ? -12.195 26.201 24.880 0.500 17.742  0 21  ARG   AAA CA  1 ? 
ATOM   153  C  CA  B ARG   A 1 20  ? -11.990 26.397 24.777 0.500 17.210  0 21  ARG   AAA CA  1 ? 
ATOM   154  C  C   A ARG   A 1 20  ? -12.167 27.488 24.054 0.500 14.295  0 21  ARG   AAA C   1 ? 
ATOM   155  C  C   B ARG   A 1 20  ? -12.119 27.671 23.941 0.500 16.985  0 21  ARG   AAA C   1 ? 
ATOM   156  O  O   A ARG   A 1 20  ? -11.334 28.345 24.421 0.500 14.092  0 21  ARG   AAA O   1 ? 
ATOM   157  O  O   B ARG   A 1 20  ? -11.431 28.716 24.093 0.500 16.393  0 21  ARG   AAA O   1 ? 
ATOM   158  C  CB  A ARG   A 1 20  ? -10.889 25.959 25.638 0.500 19.869  0 21  ARG   AAA CB  1 ? 
ATOM   159  C  CB  B ARG   A 1 20  ? -10.591 26.086 25.316 0.500 17.154  0 21  ARG   AAA CB  1 ? 
ATOM   160  C  CG  A ARG   A 1 20  ? -10.928 24.812 26.634 0.500 23.183  0 21  ARG   AAA CG  1 ? 
ATOM   161  C  CG  B ARG   A 1 20  ? -10.627 25.313 26.627 0.500 20.324  0 21  ARG   AAA CG  1 ? 
ATOM   162  C  CD  A ARG   A 1 20  ? -11.685 24.971 27.950 0.500 32.130  0 21  ARG   AAA CD  1 ? 
ATOM   163  C  CD  B ARG   A 1 20  ? -11.406 26.055 27.701 0.500 27.913  0 21  ARG   AAA CD  1 ? 
ATOM   164  N  NE  A ARG   A 1 20  ? -12.280 23.661 28.231 0.500 37.575  0 21  ARG   AAA NE  1 ? 
ATOM   165  N  NE  B ARG   A 1 20  ? -10.697 26.258 28.950 0.500 35.593  0 21  ARG   AAA NE  1 ? 
ATOM   166  C  CZ  A ARG   A 1 20  ? -12.124 22.936 29.337 0.500 38.034  0 21  ARG   AAA CZ  1 ? 
ATOM   167  C  CZ  B ARG   A 1 20  ? -10.871 25.488 30.018 0.500 31.017  0 21  ARG   AAA CZ  1 ? 
ATOM   168  N  NH1 A ARG   A 1 20  ? -11.429 23.395 30.370 0.500 42.158  0 21  ARG   AAA NH1 1 ? 
ATOM   169  N  NH1 B ARG   A 1 20  ? -10.230 25.735 31.145 0.500 31.641  0 21  ARG   AAA NH1 1 ? 
ATOM   170  N  NH2 A ARG   A 1 20  ? -12.715 21.756 29.406 0.500 39.750  0 21  ARG   AAA NH2 1 ? 
ATOM   171  N  NH2 B ARG   A 1 20  ? -11.683 24.455 29.933 0.500 42.085  0 21  ARG   AAA NH2 1 ? 
ATOM   172  N  N   . GLY   A 1 21  ? -13.040 27.636 23.031 1.000 16.343  0 22  GLY   AAA N   1 ? 
ATOM   173  C  CA  . GLY   A 1 21  ? -13.254 28.803 22.183 1.000 16.260  0 22  GLY   AAA CA  1 ? 
ATOM   174  C  C   . GLY   A 1 21  ? -12.276 28.990 21.042 1.000 15.087  0 22  GLY   AAA C   1 ? 
ATOM   175  O  O   . GLY   A 1 21  ? -12.347 30.035 20.349 1.000 15.666  0 22  GLY   AAA O   1 ? 
ATOM   176  N  N   . TYR   A 1 22  ? -11.433 28.026 20.734 1.000 13.384  0 23  TYR   AAA N   1 ? 
ATOM   177  C  CA  . TYR   A 1 22  ? -10.477 28.127 19.626 1.000 12.360  0 23  TYR   AAA CA  1 ? 
ATOM   178  C  C   . TYR   A 1 22  ? -11.030 27.435 18.403 1.000 13.226  0 23  TYR   AAA C   1 ? 
ATOM   179  O  O   . TYR   A 1 22  ? -11.186 26.219 18.351 1.000 13.967  0 23  TYR   AAA O   1 ? 
ATOM   180  C  CB  . TYR   A 1 22  ? -9.143  27.550 20.062 1.000 12.232  0 23  TYR   AAA CB  1 ? 
ATOM   181  C  CG  . TYR   A 1 22  ? -8.425  28.390 21.068 1.000 10.741  0 23  TYR   AAA CG  1 ? 
ATOM   182  C  CD1 . TYR   A 1 22  ? -7.601  29.442 20.685 1.000 11.129  0 23  TYR   AAA CD1 1 ? 
ATOM   183  C  CD2 . TYR   A 1 22  ? -8.585  28.162 22.398 1.000 11.008  0 23  TYR   AAA CD2 1 ? 
ATOM   184  C  CE1 . TYR   A 1 22  ? -6.958  30.228 21.614 1.000 10.555  0 23  TYR   AAA CE1 1 ? 
ATOM   185  C  CE2 . TYR   A 1 22  ? -7.965  28.949 23.361 1.000 10.762  0 23  TYR   AAA CE2 1 ? 
ATOM   186  C  CZ  . TYR   A 1 22  ? -7.131  29.973 22.957 1.000 11.041  0 23  TYR   AAA CZ  1 ? 
ATOM   187  O  OH  . TYR   A 1 22  ? -6.436  30.752 23.835 1.000 11.874  0 23  TYR   AAA OH  1 ? 
ATOM   188  N  N   . SER   A 1 23  ? -11.311 28.258 17.373 1.000 14.162  0 24  SER   AAA N   1 ? 
ATOM   189  C  CA  . SER   A 1 23  ? -11.835 27.754 16.083 1.000 14.704  0 24  SER   AAA CA  1 ? 
ATOM   190  C  C   . SER   A 1 23  ? -10.834 26.789 15.455 1.000 13.461  0 24  SER   AAA C   1 ? 
ATOM   191  O  O   . SER   A 1 23  ? -9.625  26.843 15.731 1.000 14.036  0 24  SER   AAA O   1 ? 
ATOM   192  C  CB  . SER   A 1 23  ? -12.097 28.907 15.135 1.000 18.237  0 24  SER   AAA CB  1 ? 
ATOM   193  O  OG  . SER   A 1 23  ? -10.892 29.551 14.777 1.000 20.582  0 24  SER   AAA OG  1 ? 
ATOM   194  N  N   . LEU   A 1 24  ? -11.343 25.945 14.585 1.000 13.858  0 25  LEU   AAA N   1 ? 
ATOM   195  C  CA  . LEU   A 1 24  ? -10.538 24.875 13.965 1.000 12.764  0 25  LEU   AAA CA  1 ? 
ATOM   196  C  C   . LEU   A 1 24  ? -9.298  25.444 13.284 1.000 11.875  0 25  LEU   AAA C   1 ? 
ATOM   197  O  O   . LEU   A 1 24  ? -8.238  24.799 13.351 1.000 12.324  0 25  LEU   AAA O   1 ? 
ATOM   198  C  CB  . LEU   A 1 24  ? -11.445 24.125 13.001 1.000 13.931  0 25  LEU   AAA CB  1 ? 
ATOM   199  C  CG  . LEU   A 1 24  ? -10.884 22.864 12.421 1.000 14.946  0 25  LEU   AAA CG  1 ? 
ATOM   200  C  CD1 . LEU   A 1 24  ? -10.574 21.869 13.530 1.000 16.311  0 25  LEU   AAA CD1 1 ? 
ATOM   201  C  CD2 . LEU   A 1 24  ? -11.900 22.288 11.443 1.000 16.606  0 25  LEU   AAA CD2 1 ? 
ATOM   202  N  N   . GLY   A 1 25  ? -9.379  26.584 12.617 1.000 11.984  0 26  GLY   AAA N   1 ? 
ATOM   203  C  CA  . GLY   A 1 25  ? -8.217  27.142 11.934 1.000 12.251  0 26  GLY   AAA CA  1 ? 
ATOM   204  C  C   . GLY   A 1 25  ? -7.076  27.411 12.901 1.000 10.830  0 26  GLY   AAA C   1 ? 
ATOM   205  O  O   . GLY   A 1 25  ? -5.899  27.331 12.459 1.000 11.062  0 26  GLY   AAA O   1 ? 
ATOM   206  N  N   . ASN   A 1 26  ? -7.357  27.764 14.127 1.000 10.861  0 27  ASN   AAA N   1 ? 
ATOM   207  C  CA  . ASN   A 1 26  ? -6.266  27.957 15.106 1.000 10.239  0 27  ASN   AAA CA  1 ? 
ATOM   208  C  C   . ASN   A 1 26  ? -5.451  26.680 15.281 1.000 10.041  0 27  ASN   AAA C   1 ? 
ATOM   209  O  O   . ASN   A 1 26  ? -4.211  26.723 15.375 1.000 9.903   0 27  ASN   AAA O   1 ? 
ATOM   210  C  CB  . ASN   A 1 26  ? -6.817  28.390 16.454 1.000 11.109  0 27  ASN   AAA CB  1 ? 
ATOM   211  C  CG  . ASN   A 1 26  ? -7.184  29.845 16.436 1.000 11.516  0 27  ASN   AAA CG  1 ? 
ATOM   212  O  OD1 . ASN   A 1 26  ? -6.303  30.708 16.469 1.000 12.134  0 27  ASN   AAA OD1 1 ? 
ATOM   213  N  ND2 . ASN   A 1 26  ? -8.467  30.161 16.329 1.000 13.847  0 27  ASN   AAA ND2 1 ? 
ATOM   214  N  N   . TRP   A 1 27  ? -6.143  25.553 15.412 1.000 10.097  0 28  TRP   AAA N   1 ? 
ATOM   215  C  CA  . TRP   A 1 27  ? -5.491  24.266 15.643 1.000 10.291  0 28  TRP   AAA CA  1 ? 
ATOM   216  C  C   . TRP   A 1 27  ? -4.718  23.807 14.423 1.000 9.453   0 28  TRP   AAA C   1 ? 
ATOM   217  O  O   . TRP   A 1 27  ? -3.625  23.247 14.552 1.000 10.155  0 28  TRP   AAA O   1 ? 
ATOM   218  C  CB  . TRP   A 1 27  ? -6.554  23.225 16.046 1.000 11.116  0 28  TRP   AAA CB  1 ? 
ATOM   219  C  CG  . TRP   A 1 27  ? -7.257  23.536 17.317 1.000 10.429  0 28  TRP   AAA CG  1 ? 
ATOM   220  C  CD1 . TRP   A 1 27  ? -8.491  24.058 17.490 1.000 11.638  0 28  TRP   AAA CD1 1 ? 
ATOM   221  C  CD2 . TRP   A 1 27  ? -6.702  23.403 18.632 1.000 10.443  0 28  TRP   AAA CD2 1 ? 
ATOM   222  N  NE1 . TRP   A 1 27  ? -8.760  24.258 18.799 1.000 12.535  0 28  TRP   AAA NE1 1 ? 
ATOM   223  C  CE2 . TRP   A 1 27  ? -7.673  23.869 19.525 1.000 11.396  0 28  TRP   AAA CE2 1 ? 
ATOM   224  C  CE3 . TRP   A 1 27  ? -5.483  22.942 19.125 1.000 11.243  0 28  TRP   AAA CE3 1 ? 
ATOM   225  C  CZ2 . TRP   A 1 27  ? -7.450  23.822 20.901 1.000 13.171  0 28  TRP   AAA CZ2 1 ? 
ATOM   226  C  CZ3 . TRP   A 1 27  ? -5.258  22.918 20.470 1.000 13.245  0 28  TRP   AAA CZ3 1 ? 
ATOM   227  C  CH2 . TRP   A 1 27  ? -6.241  23.338 21.349 1.000 13.384  0 28  TRP   AAA CH2 1 ? 
ATOM   228  N  N   . VAL   A 1 28  ? -5.288  24.020 13.238 1.000 9.950   0 29  VAL   AAA N   1 ? 
ATOM   229  C  CA  . VAL   A 1 28  ? -4.606  23.634 12.003 1.000 10.165  0 29  VAL   AAA CA  1 ? 
ATOM   230  C  C   . VAL   A 1 28  ? -3.360  24.493 11.812 1.000 9.958   0 29  VAL   AAA C   1 ? 
ATOM   231  O  O   . VAL   A 1 28  ? -2.279  23.979 11.468 1.000 10.212  0 29  VAL   AAA O   1 ? 
ATOM   232  C  CB  . VAL   A 1 28  ? -5.571  23.711 10.806 1.000 10.626  0 29  VAL   AAA CB  1 ? 
ATOM   233  C  CG1 . VAL   A 1 28  ? -4.831  23.412 9.514  1.000 12.049  0 29  VAL   AAA CG1 1 ? 
ATOM   234  C  CG2 . VAL   A 1 28  ? -6.734  22.744 10.985 1.000 11.960  0 29  VAL   AAA CG2 1 ? 
ATOM   235  N  N   . CYS   A 1 29  ? -3.474  25.804 12.010 1.000 10.145  0 30  CYS   AAA N   1 ? 
ATOM   236  C  CA  . CYS   A 1 29  ? -2.324  26.711 11.939 1.000 10.143  0 30  CYS   AAA CA  1 ? 
ATOM   237  C  C   . CYS   A 1 29  ? -1.235  26.286 12.922 1.000 9.740   0 30  CYS   AAA C   1 ? 
ATOM   238  O  O   . CYS   A 1 29  ? -0.040  26.242 12.556 1.000 10.049  0 30  CYS   AAA O   1 ? 
ATOM   239  C  CB  . CYS   A 1 29  ? -2.823  28.132 12.202 1.000 10.372  0 30  CYS   AAA CB  1 ? 
ATOM   240  S  SG  . CYS   A 1 29  ? -1.544  29.402 11.986 1.000 11.457  0 30  CYS   AAA SG  1 ? 
ATOM   241  N  N   . ALA   A 1 30  ? -1.629  25.988 14.139 1.000 9.504   0 31  ALA   AAA N   1 ? 
ATOM   242  C  CA  . ALA   A 1 30  ? -0.629  25.596 15.145 1.000 9.837   0 31  ALA   AAA CA  1 ? 
ATOM   243  C  C   . ALA   A 1 30  ? 0.084   24.339 14.681 1.000 9.583   0 31  ALA   AAA C   1 ? 
ATOM   244  O  O   . ALA   A 1 30  ? 1.312   24.242 14.774 1.000 9.912   0 31  ALA   AAA O   1 ? 
ATOM   245  C  CB  . ALA   A 1 30  ? -1.294  25.379 16.479 1.000 10.306  0 31  ALA   AAA CB  1 ? 
ATOM   246  N  N   . ALA   A 1 31  ? -0.656  23.338 14.211 1.000 9.244   0 32  ALA   AAA N   1 ? 
ATOM   247  C  CA  . ALA   A 1 31  ? -0.013  22.093 13.756 1.000 9.049   0 32  ALA   AAA CA  1 ? 
ATOM   248  C  C   . ALA   A 1 31  ? 0.907   22.339 12.570 1.000 9.213   0 32  ALA   AAA C   1 ? 
ATOM   249  O  O   . ALA   A 1 31  ? 1.975   21.708 12.477 1.000 9.957   0 32  ALA   AAA O   1 ? 
ATOM   250  C  CB  . ALA   A 1 31  ? -1.059  21.063 13.410 1.000 9.737   0 32  ALA   AAA CB  1 ? 
ATOM   251  N  N   . LYS   A 1 32  ? 0.509   23.210 11.651 1.000 9.549   0 33  LYS   AAA N   1 ? 
ATOM   252  C  CA  . LYS   A 1 32  ? 1.364   23.480 10.492 1.000 10.407  0 33  LYS   AAA CA  1 ? 
ATOM   253  C  C   . LYS   A 1 32  ? 2.723   23.956 10.964 1.000 9.808   0 33  LYS   AAA C   1 ? 
ATOM   254  O  O   . LYS   A 1 32  ? 3.778   23.457 10.485 1.000 11.463  0 33  LYS   AAA O   1 ? 
ATOM   255  C  CB  . LYS   A 1 32  ? 0.745   24.524 9.564  1.000 11.826  0 33  LYS   AAA CB  1 ? 
ATOM   256  C  CG  . LYS   A 1 32  ? 1.711   24.943 8.424  1.000 16.612  0 33  LYS   AAA CG  1 ? 
ATOM   257  C  CD  . LYS   A 1 32  ? 2.027   23.857 7.474  1.000 20.889  0 33  LYS   AAA CD  1 ? 
ATOM   258  C  CE  . LYS   A 1 32  ? 2.964   24.373 6.403  1.000 30.197  0 33  LYS   AAA CE  1 ? 
ATOM   259  N  NZ  . LYS   A 1 32  ? 3.260   23.325 5.408  1.000 37.856  0 33  LYS   AAA NZ  1 ? 
ATOM   260  N  N   . PHE   A 1 33  ? 2.746   24.957 11.836 1.000 9.879   0 34  PHE   AAA N   1 ? 
ATOM   261  C  CA  . PHE   A 1 33  ? 3.997   25.572 12.209 1.000 10.445  0 34  PHE   AAA CA  1 ? 
ATOM   262  C  C   . PHE   A 1 33  ? 4.714   24.795 13.294 1.000 11.131  0 34  PHE   AAA C   1 ? 
ATOM   263  O  O   . PHE   A 1 33  ? 5.933   24.929 13.376 1.000 14.435  0 34  PHE   AAA O   1 ? 
ATOM   264  C  CB  . PHE   A 1 33  ? 3.793   27.056 12.527 1.000 10.958  0 34  PHE   AAA CB  1 ? 
ATOM   265  C  CG  . PHE   A 1 33  ? 3.317   27.845 11.342 1.000 10.712  0 34  PHE   AAA CG  1 ? 
ATOM   266  C  CD1 . PHE   A 1 33  ? 3.993   27.799 10.153 1.000 11.409  0 34  PHE   AAA CD1 1 ? 
ATOM   267  C  CD2 . PHE   A 1 33  ? 2.204   28.636 11.388 1.000 14.007  0 34  PHE   AAA CD2 1 ? 
ATOM   268  C  CE1 . PHE   A 1 33  ? 3.566   28.522 9.057  1.000 13.449  0 34  PHE   AAA CE1 1 ? 
ATOM   269  C  CE2 . PHE   A 1 33  ? 1.801   29.394 10.313 1.000 16.335  0 34  PHE   AAA CE2 1 ? 
ATOM   270  C  CZ  . PHE   A 1 33  ? 2.483   29.333 9.160  1.000 14.380  0 34  PHE   AAA CZ  1 ? 
ATOM   271  N  N   A GLU   A 1 34  ? 4.049   23.987 14.077 1.000 9.458   0 35  GLU   AAA N   1 ? 
ATOM   272  C  CA  A GLU   A 1 34  ? 4.724   23.145 15.071 1.000 9.594   0 35  GLU   AAA CA  1 ? 
ATOM   273  C  C   A GLU   A 1 34  ? 5.404   21.954 14.399 1.000 9.913   0 35  GLU   AAA C   1 ? 
ATOM   274  O  O   A GLU   A 1 34  ? 6.529   21.609 14.783 1.000 10.640  0 35  GLU   AAA O   1 ? 
ATOM   275  C  CB  A GLU   A 1 34  ? 3.742   22.696 16.142 1.000 9.599   0 35  GLU   AAA CB  1 ? 
ATOM   276  C  CG  A GLU   A 1 34  ? 3.275   23.796 17.092 1.000 10.596  0 35  GLU   AAA CG  1 ? 
ATOM   277  C  CD  A GLU   A 1 34  ? 4.341   24.340 17.997 1.000 11.294  0 35  GLU   AAA CD  1 ? 
ATOM   278  O  OE1 A GLU   A 1 34  ? 5.470   23.763 18.014 1.000 12.365  0 35  GLU   AAA OE1 1 ? 
ATOM   279  O  OE2 A GLU   A 1 34  ? 4.081   25.350 18.689 1.000 13.066  0 35  GLU   AAA OE2 1 ? 
ATOM   280  N  N   . SER   A 1 35  ? 4.718   21.276 13.495 1.000 10.457  0 36  SER   AAA N   1 ? 
ATOM   281  C  CA  . SER   A 1 35  ? 5.150   19.947 13.029 1.000 10.704  0 36  SER   AAA CA  1 ? 
ATOM   282  C  C   . SER   A 1 35  ? 5.127   19.798 11.532 1.000 10.915  0 36  SER   AAA C   1 ? 
ATOM   283  O  O   . SER   A 1 35  ? 5.476   18.686 11.048 1.000 11.270  0 36  SER   AAA O   1 ? 
ATOM   284  C  CB  . SER   A 1 35  ? 4.272   18.877 13.588 1.000 10.268  0 36  SER   AAA CB  1 ? 
ATOM   285  O  OG  . SER   A 1 35  ? 2.966   18.966 13.044 1.000 10.070  0 36  SER   AAA OG  1 ? 
ATOM   286  N  N   . ASN   A 1 36  ? 4.679   20.772 10.769 1.000 11.395  0 37  ASN   AAA N   1 ? 
ATOM   287  C  CA  . ASN   A 1 36  ? 4.466   20.572 9.318  1.000 12.911  0 37  ASN   AAA CA  1 ? 
ATOM   288  C  C   . ASN   A 1 36  ? 3.469   19.449 9.064  1.000 11.841  0 37  ASN   AAA C   1 ? 
ATOM   289  O  O   . ASN   A 1 36  ? 3.574   18.748 8.055  1.000 13.874  0 37  ASN   AAA O   1 ? 
ATOM   290  C  CB  . ASN   A 1 36  ? 5.793   20.386 8.577  1.000 16.515  0 37  ASN   AAA CB  1 ? 
ATOM   291  C  CG  . ASN   A 1 36  ? 5.733   20.891 7.190  1.000 22.114  0 37  ASN   AAA CG  1 ? 
ATOM   292  O  OD1 . ASN   A 1 36  ? 4.963   21.749 6.872  1.000 24.760  0 37  ASN   AAA OD1 1 ? 
ATOM   293  N  ND2 . ASN   A 1 36  ? 6.582   20.358 6.368  1.000 31.554  0 37  ASN   AAA ND2 1 ? 
ATOM   294  N  N   . PHE   A 1 37  ? 2.519   19.262 9.944  1.000 10.766  0 38  PHE   AAA N   1 ? 
ATOM   295  C  CA  . PHE   A 1 37  ? 1.456   18.257 9.831  1.000 10.939  0 38  PHE   AAA CA  1 ? 
ATOM   296  C  C   . PHE   A 1 37  ? 1.997   16.821 9.912  1.000 10.602  0 38  PHE   AAA C   1 ? 
ATOM   297  O  O   . PHE   A 1 37  ? 1.309   15.881 9.510  1.000 12.221  0 38  PHE   AAA O   1 ? 
ATOM   298  C  CB  . PHE   A 1 37  ? 0.623   18.419 8.559  1.000 12.205  0 38  PHE   AAA CB  1 ? 
ATOM   299  C  CG  . PHE   A 1 37  ? -0.032  19.756 8.346  1.000 10.611  0 38  PHE   AAA CG  1 ? 
ATOM   300  C  CD1 . PHE   A 1 37  ? -0.620  20.489 9.360  1.000 11.150  0 38  PHE   AAA CD1 1 ? 
ATOM   301  C  CD2 . PHE   A 1 37  ? -0.205  20.220 7.059  1.000 12.787  0 38  PHE   AAA CD2 1 ? 
ATOM   302  C  CE1 . PHE   A 1 37  ? -1.337  21.633 9.097  1.000 11.271  0 38  PHE   AAA CE1 1 ? 
ATOM   303  C  CE2 . PHE   A 1 37  ? -0.906  21.403 6.819  1.000 13.704  0 38  PHE   AAA CE2 1 ? 
ATOM   304  C  CZ  . PHE   A 1 37  ? -1.495  22.103 7.852  1.000 11.797  0 38  PHE   AAA CZ  1 ? 
ATOM   305  N  N   . ASN   A 1 38  ? 3.145   16.642 10.533 1.000 10.922  0 39  ASN   AAA N   1 ? 
ATOM   306  C  CA  . ASN   A 1 38  ? 3.823   15.341 10.624 1.000 10.479  0 39  ASN   AAA CA  1 ? 
ATOM   307  C  C   . ASN   A 1 38  ? 3.690   14.771 12.020 1.000 9.854   0 39  ASN   AAA C   1 ? 
ATOM   308  O  O   . ASN   A 1 38  ? 4.262   15.350 12.974 1.000 10.530  0 39  ASN   AAA O   1 ? 
ATOM   309  C  CB  . ASN   A 1 38  ? 5.277   15.518 10.255 1.000 11.227  0 39  ASN   AAA CB  1 ? 
ATOM   310  C  CG  . ASN   A 1 38  ? 6.072   14.226 10.272 1.000 10.819  0 39  ASN   AAA CG  1 ? 
ATOM   311  O  OD1 . ASN   A 1 38  ? 5.553   13.144 10.438 1.000 10.893  0 39  ASN   AAA OD1 1 ? 
ATOM   312  N  ND2 . ASN   A 1 38  ? 7.373   14.395 10.258 1.000 14.124  0 39  ASN   AAA ND2 1 ? 
ATOM   313  N  N   . THR   A 1 39  ? 2.948   13.677 12.169 1.000 9.874   0 40  THR   AAA N   1 ? 
ATOM   314  C  CA  . THR   A 1 39  ? 2.776   13.088 13.483 1.000 10.372  0 40  THR   AAA CA  1 ? 
ATOM   315  C  C   . THR   A 1 39  ? 4.091   12.639 14.094 1.000 10.015  0 40  THR   AAA C   1 ? 
ATOM   316  O  O   . THR   A 1 39  ? 4.168   12.530 15.306 1.000 10.773  0 40  THR   AAA O   1 ? 
ATOM   317  C  CB  . THR   A 1 39  ? 1.799   11.916 13.524 1.000 11.732  0 40  THR   AAA CB  1 ? 
ATOM   318  O  OG1 . THR   A 1 39  ? 2.360   10.811 12.815 1.000 12.809  0 40  THR   AAA OG1 1 ? 
ATOM   319  C  CG2 . THR   A 1 39  ? 0.440   12.243 12.964 1.000 12.199  0 40  THR   AAA CG2 1 ? 
ATOM   320  N  N   . GLN   A 1 40  ? 5.110   12.349 13.286 1.000 9.514   0 41  GLN   AAA N   1 ? 
ATOM   321  C  CA  . GLN   A 1 40  ? 6.367   11.807 13.819 1.000 9.407   0 41  GLN   AAA CA  1 ? 
ATOM   322  C  C   . GLN   A 1 40  ? 7.352   12.875 14.242 1.000 9.400   0 41  GLN   AAA C   1 ? 
ATOM   323  O  O   . GLN   A 1 40  ? 8.446   12.513 14.699 1.000 10.909  0 41  GLN   AAA O   1 ? 
ATOM   324  C  CB  . GLN   A 1 40  ? 7.025   10.865 12.817 1.000 10.057  0 41  GLN   AAA CB  1 ? 
ATOM   325  C  CG  . GLN   A 1 40  ? 6.137   9.646  12.523 1.000 11.249  0 41  GLN   AAA CG  1 ? 
ATOM   326  C  CD  . GLN   A 1 40  ? 6.931   8.622  11.735 1.000 11.914  0 41  GLN   AAA CD  1 ? 
ATOM   327  O  OE1 . GLN   A 1 40  ? 6.746   8.484  10.489 1.000 14.464  0 41  GLN   AAA OE1 1 ? 
ATOM   328  N  NE2 . GLN   A 1 40  ? 7.787   7.939  12.378 1.000 12.712  0 41  GLN   AAA NE2 1 ? 
ATOM   329  N  N   . ALA   A 1 41  ? 7.016   14.159 14.126 1.000 9.383   0 42  ALA   AAA N   1 ? 
ATOM   330  C  CA  . ALA   A 1 41  ? 7.981   15.209 14.456 1.000 10.081  0 42  ALA   AAA CA  1 ? 
ATOM   331  C  C   . ALA   A 1 41  ? 8.406   15.153 15.911 1.000 8.953   0 42  ALA   AAA C   1 ? 
ATOM   332  O  O   . ALA   A 1 41  ? 7.586   15.073 16.812 1.000 9.340   0 42  ALA   AAA O   1 ? 
ATOM   333  C  CB  . ALA   A 1 41  ? 7.363   16.562 14.120 1.000 10.810  0 42  ALA   AAA CB  1 ? 
ATOM   334  N  N   . THR   A 1 42  ? 9.723   15.280 16.129 1.000 10.175  0 43  THR   AAA N   1 ? 
ATOM   335  C  CA  . THR   A 1 42  ? 10.321  15.411 17.465 1.000 10.905  0 43  THR   AAA CA  1 ? 
ATOM   336  C  C   . THR   A 1 42  ? 11.344  16.516 17.435 1.000 11.554  0 43  THR   AAA C   1 ? 
ATOM   337  O  O   . THR   A 1 42  ? 12.100  16.637 16.457 1.000 14.280  0 43  THR   AAA O   1 ? 
ATOM   338  C  CB  . THR   A 1 42  ? 11.001  14.126 17.956 1.000 11.979  0 43  THR   AAA CB  1 ? 
ATOM   339  O  OG1 . THR   A 1 42  ? 12.069  13.730 17.119 1.000 13.360  0 43  THR   AAA OG1 1 ? 
ATOM   340  C  CG2 . THR   A 1 42  ? 9.997   13.013 18.094 1.000 12.769  0 43  THR   AAA CG2 1 ? 
ATOM   341  N  N   . ASN   A 1 43  ? 11.435  17.290 18.498 1.000 11.007  0 44  ASN   AAA N   1 ? 
ATOM   342  C  CA  . ASN   A 1 43  ? 12.463  18.348 18.574 1.000 11.874  0 44  ASN   AAA CA  1 ? 
ATOM   343  C  C   . ASN   A 1 43  ? 12.894  18.501 20.022 1.000 11.423  0 44  ASN   AAA C   1 ? 
ATOM   344  O  O   . ASN   A 1 43  ? 12.071  18.699 20.899 1.000 12.300  0 44  ASN   AAA O   1 ? 
ATOM   345  C  CB  . ASN   A 1 43  ? 11.905  19.655 18.056 1.000 14.266  0 44  ASN   AAA CB  1 ? 
ATOM   346  C  CG  . ASN   A 1 43  ? 11.645  19.647 16.557 1.000 15.936  0 44  ASN   AAA CG  1 ? 
ATOM   347  O  OD1 . ASN   A 1 43  ? 10.471  19.625 16.103 1.000 19.206  0 44  ASN   AAA OD1 1 ? 
ATOM   348  N  ND2 . ASN   A 1 43  ? 12.686  19.628 15.776 1.000 17.079  0 44  ASN   AAA ND2 1 ? 
ATOM   349  N  N   . ARG   A 1 44  ? 14.175  18.406 20.257 1.000 13.550  0 45  ARG   AAA N   1 ? 
ATOM   350  C  CA  . ARG   A 1 44  ? 14.753  18.558 21.576 1.000 13.823  0 45  ARG   AAA CA  1 ? 
ATOM   351  C  C   . ARG   A 1 44  ? 14.809  20.032 21.940 1.000 15.430  0 45  ARG   AAA C   1 ? 
ATOM   352  O  O   . ARG   A 1 44  ? 15.172  20.864 21.133 1.000 20.504  0 45  ARG   AAA O   1 ? 
ATOM   353  C  CB  . ARG   A 1 44  ? 16.169  17.981 21.590 1.000 17.345  0 45  ARG   AAA CB  1 ? 
ATOM   354  C  CG  . ARG   A 1 44  ? 16.790  17.824 22.974 1.000 22.230  0 45  ARG   AAA CG  1 ? 
ATOM   355  C  CD  . ARG   A 1 44  ? 16.181  16.537 23.456 1.000 25.739  0 45  ARG   AAA CD  1 ? 
ATOM   356  N  NE  . ARG   A 1 44  ? 16.513  16.133 24.812 1.000 27.869  0 45  ARG   AAA NE  1 ? 
ATOM   357  C  CZ  . ARG   A 1 44  ? 17.479  15.291 25.178 1.000 24.154  0 45  ARG   AAA CZ  1 ? 
ATOM   358  N  NH1 . ARG   A 1 44  ? 18.304  14.739 24.295 1.000 29.221  0 45  ARG   AAA NH1 1 ? 
ATOM   359  N  NH2 . ARG   A 1 44  ? 17.521  14.890 26.413 1.000 25.373  0 45  ARG   AAA NH2 1 ? 
ATOM   360  N  N   . ASN   A 1 45  ? 14.490  20.322 23.177 1.000 14.783  0 46  ASN   AAA N   1 ? 
ATOM   361  C  CA  . ASN   A 1 45  ? 14.586  21.674 23.712 1.000 17.028  0 46  ASN   AAA CA  1 ? 
ATOM   362  C  C   . ASN   A 1 45  ? 15.918  21.818 24.421 1.000 19.529  0 46  ASN   AAA C   1 ? 
ATOM   363  O  O   . ASN   A 1 45  ? 16.515  20.838 24.917 1.000 20.661  0 46  ASN   AAA O   1 ? 
ATOM   364  C  CB  . ASN   A 1 45  ? 13.471  21.946 24.690 1.000 17.338  0 46  ASN   AAA CB  1 ? 
ATOM   365  C  CG  . ASN   A 1 45  ? 12.123  21.795 24.023 1.000 16.709  0 46  ASN   AAA CG  1 ? 
ATOM   366  O  OD1 . ASN   A 1 45  ? 11.927  22.384 22.962 1.000 20.842  0 46  ASN   AAA OD1 1 ? 
ATOM   367  N  ND2 . ASN   A 1 45  ? 11.209  21.046 24.632 1.000 17.673  0 46  ASN   AAA ND2 1 ? 
ATOM   368  N  N   . THR   A 1 46  ? 16.355  23.076 24.558 1.000 31.127  0 47  THR   AAA N   1 ? 
ATOM   369  C  CA  . THR   A 1 46  ? 17.657  23.498 25.209 1.000 45.568  0 47  THR   AAA CA  1 ? 
ATOM   370  C  C   . THR   A 1 46  ? 17.739  22.826 26.571 1.000 63.083  0 47  THR   AAA C   1 ? 
ATOM   371  O  O   . THR   A 1 46  ? 18.949  22.469 27.008 1.000 54.622  0 47  THR   AAA O   1 ? 
ATOM   372  C  CB  . THR   A 1 46  ? 17.813  25.063 25.247 1.000 47.505  0 47  THR   AAA CB  1 ? 
ATOM   373  O  OG1 . THR   A 1 46  ? 16.786  25.968 25.850 1.000 77.617  0 47  THR   AAA OG1 1 ? 
ATOM   374  C  CG2 . THR   A 1 46  ? 17.974  25.529 23.808 1.000 57.921  0 47  THR   AAA CG2 1 ? 
ATOM   375  N  N   . ASP   A 1 47  ? 16.622  22.771 27.296 1.000 40.289  0 48  ASP   AAA N   1 ? 
ATOM   376  C  CA  . ASP   A 1 47  ? 16.579  22.382 28.750 1.000 27.252  0 48  ASP   AAA CA  1 ? 
ATOM   377  C  C   . ASP   A 1 47  ? 16.584  20.860 28.919 1.000 26.508  0 48  ASP   AAA C   1 ? 
ATOM   378  O  O   . ASP   A 1 47  ? 16.473  20.380 30.043 1.000 34.694  0 48  ASP   AAA O   1 ? 
ATOM   379  C  CB  . ASP   A 1 47  ? 15.450  23.082 29.483 1.000 29.661  0 48  ASP   AAA CB  1 ? 
ATOM   380  C  CG  . ASP   A 1 47  ? 14.078  22.771 28.980 1.000 29.310  0 48  ASP   AAA CG  1 ? 
ATOM   381  O  OD1 . ASP   A 1 47  ? 13.916  21.685 28.306 1.000 26.048  0 48  ASP   AAA OD1 1 ? 
ATOM   382  O  OD2 . ASP   A 1 47  ? 13.206  23.594 29.300 1.000 41.000  0 48  ASP   AAA OD2 1 ? 
ATOM   383  N  N   . GLY   A 1 48  ? 16.545  20.085 27.820 1.000 22.633  0 49  GLY   AAA N   1 ? 
ATOM   384  C  CA  . GLY   A 1 48  ? 16.641  18.623 27.929 1.000 21.491  0 49  GLY   AAA CA  1 ? 
ATOM   385  C  C   . GLY   A 1 48  ? 15.325  17.928 27.724 1.000 18.737  0 49  GLY   AAA C   1 ? 
ATOM   386  O  O   . GLY   A 1 48  ? 15.294  16.698 27.518 1.000 20.405  0 49  GLY   AAA O   1 ? 
ATOM   387  N  N   . SER   A 1 49  ? 14.253  18.656 27.731 1.000 15.382  0 50  SER   AAA N   1 ? 
ATOM   388  C  CA  . SER   A 1 49  ? 12.946  18.097 27.352 1.000 14.206  0 50  SER   AAA CA  1 ? 
ATOM   389  C  C   . SER   A 1 49  ? 12.878  17.939 25.827 1.000 12.067  0 50  SER   AAA C   1 ? 
ATOM   390  O  O   . SER   A 1 49  ? 13.730  18.452 25.131 1.000 13.360  0 50  SER   AAA O   1 ? 
ATOM   391  C  CB  . SER   A 1 49  ? 11.839  18.965 27.875 1.000 14.776  0 50  SER   AAA CB  1 ? 
ATOM   392  O  OG  . SER   A 1 49  ? 11.870  20.233 27.242 1.000 15.591  0 50  SER   AAA OG  1 ? 
ATOM   393  N  N   . THR   A 1 50  ? 11.832  17.283 25.367 1.000 10.921  0 51  THR   AAA N   1 ? 
ATOM   394  C  CA  . THR   A 1 50  ? 11.598  17.088 23.927 1.000 10.470  0 51  THR   AAA CA  1 ? 
ATOM   395  C  C   . THR   A 1 50  ? 10.142  17.369 23.666 1.000 9.406   0 51  THR   AAA C   1 ? 
ATOM   396  O  O   . THR   A 1 50  ? 9.277   17.062 24.489 1.000 9.932   0 51  THR   AAA O   1 ? 
ATOM   397  C  CB  . THR   A 1 50  ? 12.014  15.680 23.510 1.000 10.795  0 51  THR   AAA CB  1 ? 
ATOM   398  O  OG1 . THR   A 1 50  ? 13.404  15.460 23.820 1.000 11.950  0 51  THR   AAA OG1 1 ? 
ATOM   399  C  CG2 . THR   A 1 50  ? 11.850  15.366 22.027 1.000 10.730  0 51  THR   AAA CG2 1 ? 
ATOM   400  N  N   . ASP   A 1 51  ? 9.870   17.900 22.466 1.000 9.508   0 52  ASP   AAA N   1 ? 
ATOM   401  C  CA  . ASP   A 1 51  ? 8.497   18.108 21.962 1.000 9.208   0 52  ASP   AAA CA  1 ? 
ATOM   402  C  C   . ASP   A 1 51  ? 8.151   17.035 20.962 1.000 8.814   0 52  ASP   AAA C   1 ? 
ATOM   403  O  O   . ASP   A 1 51  ? 8.951   16.679 20.101 1.000 9.716   0 52  ASP   AAA O   1 ? 
ATOM   404  C  CB  . ASP   A 1 51  ? 8.372   19.449 21.315 1.000 10.747  0 52  ASP   AAA CB  1 ? 
ATOM   405  C  CG  . ASP   A 1 51  ? 8.542   20.617 22.262 1.000 14.009  0 52  ASP   AAA CG  1 ? 
ATOM   406  O  OD1 . ASP   A 1 51  ? 8.508   20.508 23.466 1.000 14.059  0 52  ASP   AAA OD1 1 ? 
ATOM   407  O  OD2 . ASP   A 1 51  ? 8.493   21.756 21.680 1.000 20.463  0 52  ASP   AAA OD2 1 ? 
ATOM   408  N  N   . TYR   A 1 52  ? 6.902   16.537 21.056 1.000 8.620   0 53  TYR   AAA N   1 ? 
ATOM   409  C  CA  . TYR   A 1 52  ? 6.480   15.360 20.303 1.000 8.766   0 53  TYR   AAA CA  1 ? 
ATOM   410  C  C   . TYR   A 1 52  ? 5.189   15.609 19.531 1.000 8.702   0 53  TYR   AAA C   1 ? 
ATOM   411  O  O   . TYR   A 1 52  ? 4.173   16.042 20.100 1.000 9.302   0 53  TYR   AAA O   1 ? 
ATOM   412  C  CB  . TYR   A 1 52  ? 6.235   14.177 21.256 1.000 9.604   0 53  TYR   AAA CB  1 ? 
ATOM   413  C  CG  . TYR   A 1 52  ? 7.468   13.710 21.961 1.000 9.079   0 53  TYR   AAA CG  1 ? 
ATOM   414  C  CD1 . TYR   A 1 52  ? 7.917   14.316 23.126 1.000 9.720   0 53  TYR   AAA CD1 1 ? 
ATOM   415  C  CD2 . TYR   A 1 52  ? 8.199   12.650 21.456 1.000 9.805   0 53  TYR   AAA CD2 1 ? 
ATOM   416  C  CE1 . TYR   A 1 52  ? 9.058   13.877 23.765 1.000 9.625   0 53  TYR   AAA CE1 1 ? 
ATOM   417  C  CE2 . TYR   A 1 52  ? 9.374   12.228 22.069 1.000 10.421  0 53  TYR   AAA CE2 1 ? 
ATOM   418  C  CZ  . TYR   A 1 52  ? 9.822   12.844 23.216 1.000 9.452   0 53  TYR   AAA CZ  1 ? 
ATOM   419  O  OH  . TYR   A 1 52  ? 10.969  12.421 23.810 1.000 10.755  0 53  TYR   AAA OH  1 ? 
ATOM   420  N  N   . GLY   A 1 53  ? 5.192   15.153 18.285 1.000 8.939   0 54  GLY   AAA N   1 ? 
ATOM   421  C  CA  . GLY   A 1 53  ? 3.952   14.975 17.514 1.000 9.564   0 54  GLY   AAA CA  1 ? 
ATOM   422  C  C   . GLY   A 1 53  ? 3.468   16.223 16.818 1.000 8.910   0 54  GLY   AAA C   1 ? 
ATOM   423  O  O   . GLY   A 1 53  ? 4.143   17.250 16.714 1.000 9.181   0 54  GLY   AAA O   1 ? 
ATOM   424  N  N   A ILE   A 1 54  ? 2.241   16.016 16.367 0.500 9.898   0 55  ILE   AAA N   1 ? 
ATOM   425  N  N   B ILE   A 1 54  ? 2.238   16.182 16.248 0.500 9.409   0 55  ILE   AAA N   1 ? 
ATOM   426  C  CA  A ILE   A 1 54  ? 1.558   16.940 15.478 0.500 10.512  0 55  ILE   AAA CA  1 ? 
ATOM   427  C  CA  B ILE   A 1 54  ? 1.702   17.285 15.404 0.500 10.441  0 55  ILE   AAA CA  1 ? 
ATOM   428  C  C   A ILE   A 1 54  ? 1.425   18.336 16.130 0.500 10.225  0 55  ILE   AAA C   1 ? 
ATOM   429  C  C   B ILE   A 1 54  ? 1.625   18.595 16.167 0.500 9.482   0 55  ILE   AAA C   1 ? 
ATOM   430  O  O   A ILE   A 1 54  ? 1.440   19.272 15.386 0.500 10.207  0 55  ILE   AAA O   1 ? 
ATOM   431  O  O   B ILE   A 1 54  ? 1.682   19.703 15.552 0.500 9.687   0 55  ILE   AAA O   1 ? 
ATOM   432  C  CB  A ILE   A 1 54  ? 0.235   16.274 15.057 0.500 13.109  0 55  ILE   AAA CB  1 ? 
ATOM   433  C  CB  B ILE   A 1 54  ? 0.280   17.018 14.893 0.500 11.719  0 55  ILE   AAA CB  1 ? 
ATOM   434  C  CG1 A ILE   A 1 54  ? -0.432  17.043 13.928 0.500 16.817  0 55  ILE   AAA CG1 1 ? 
ATOM   435  C  CG1 B ILE   A 1 54  ? -0.777  16.730 15.953 0.500 11.752  0 55  ILE   AAA CG1 1 ? 
ATOM   436  C  CG2 A ILE   A 1 54  ? -0.710  16.115 16.244 0.500 14.128  0 55  ILE   AAA CG2 1 ? 
ATOM   437  C  CG2 B ILE   A 1 54  ? 0.333   15.968 13.878 0.500 13.898  0 55  ILE   AAA CG2 1 ? 
ATOM   438  C  CD1 A ILE   A 1 54  ? -0.241  16.507 12.590 0.500 18.299  0 55  ILE   AAA CD1 1 ? 
ATOM   439  C  CD1 B ILE   A 1 54  ? -2.224  16.685 15.524 0.500 15.061  0 55  ILE   AAA CD1 1 ? 
ATOM   440  N  N   . LEU   A 1 55  ? 1.379   18.465 17.460 1.000 10.731  0 56  LEU   AAA N   1 ? 
ATOM   441  C  CA  . LEU   A 1 55  ? 1.271   19.690 18.249 1.000 10.850  0 56  LEU   AAA CA  1 ? 
ATOM   442  C  C   . LEU   A 1 55  ? 2.474   19.870 19.178 1.000 10.670  0 56  LEU   AAA C   1 ? 
ATOM   443  O  O   . LEU   A 1 55  ? 2.425   20.717 20.060 1.000 12.117  0 56  LEU   AAA O   1 ? 
ATOM   444  C  CB  . LEU   A 1 55  ? -0.067  19.766 19.002 1.000 12.141  0 56  LEU   AAA CB  1 ? 
ATOM   445  C  CG  . LEU   A 1 55  ? -1.233  20.094 18.072 1.000 12.858  0 56  LEU   AAA CG  1 ? 
ATOM   446  C  CD1 . LEU   A 1 55  ? -2.550  19.845 18.807 1.000 14.151  0 56  LEU   AAA CD1 1 ? 
ATOM   447  C  CD2 . LEU   A 1 55  ? -1.209  21.487 17.533 1.000 14.449  0 56  LEU   AAA CD2 1 ? 
ATOM   448  N  N   . GLN   A 1 56  ? 3.558   19.110 18.978 1.000 9.881   0 57  GLN   AAA N   1 ? 
ATOM   449  C  CA  . GLN   A 1 56  ? 4.829   19.390 19.670 1.000 9.505   0 57  GLN   AAA CA  1 ? 
ATOM   450  C  C   . GLN   A 1 56  ? 4.630   19.550 21.162 1.000 9.643   0 57  GLN   AAA C   1 ? 
ATOM   451  O  O   . GLN   A 1 56  ? 5.079   20.519 21.787 1.000 11.351  0 57  GLN   AAA O   1 ? 
ATOM   452  C  CB  . GLN   A 1 56  ? 5.520   20.582 19.018 1.000 9.962   0 57  GLN   AAA CB  1 ? 
ATOM   453  C  CG  . GLN   A 1 56  ? 6.038   20.248 17.643 1.000 9.840   0 57  GLN   AAA CG  1 ? 
ATOM   454  C  CD  . GLN   A 1 56  ? 7.187   19.270 17.690 1.000 9.676   0 57  GLN   AAA CD  1 ? 
ATOM   455  O  OE1 . GLN   A 1 56  ? 8.313   19.637 17.999 1.000 10.895  0 57  GLN   AAA OE1 1 ? 
ATOM   456  N  NE2 . GLN   A 1 56  ? 6.919   17.983 17.446 1.000 9.940   0 57  GLN   AAA NE2 1 ? 
ATOM   457  N  N   . ILE   A 1 57  ? 4.042   18.533 21.768 1.000 9.886   0 58  ILE   AAA N   1 ? 
ATOM   458  C  CA  . ILE   A 1 57  ? 3.742   18.517 23.215 1.000 10.751  0 58  ILE   AAA CA  1 ? 
ATOM   459  C  C   . ILE   A 1 57  ? 5.016   18.126 23.982 1.000 9.868   0 58  ILE   AAA C   1 ? 
ATOM   460  O  O   . ILE   A 1 57  ? 5.752   17.208 23.597 1.000 10.056  0 58  ILE   AAA O   1 ? 
ATOM   461  C  CB  . ILE   A 1 57  ? 2.564   17.587 23.438 1.000 11.594  0 58  ILE   AAA CB  1 ? 
ATOM   462  C  CG1 . ILE   A 1 57  ? 1.300   18.253 22.856 1.000 13.580  0 58  ILE   AAA CG1 1 ? 
ATOM   463  C  CG2 . ILE   A 1 57  ? 2.466   17.232 24.927 1.000 12.243  0 58  ILE   AAA CG2 1 ? 
ATOM   464  C  CD1 . ILE   A 1 57  ? 0.092   17.392 22.888 1.000 15.886  0 58  ILE   AAA CD1 1 ? 
ATOM   465  N  N   . ASN   A 1 58  ? 5.275   18.880 25.035 1.000 11.119  0 59  ASN   AAA N   1 ? 
ATOM   466  C  CA  . ASN   A 1 58  ? 6.576   18.880 25.741 1.000 12.062  0 59  ASN   AAA CA  1 ? 
ATOM   467  C  C   . ASN   A 1 58  ? 6.617   17.851 26.878 1.000 12.295  0 59  ASN   AAA C   1 ? 
ATOM   468  O  O   . ASN   A 1 58  ? 5.723   17.850 27.739 1.000 15.391  0 59  ASN   AAA O   1 ? 
ATOM   469  C  CB  . ASN   A 1 58  ? 6.768   20.311 26.238 1.000 14.674  0 59  ASN   AAA CB  1 ? 
ATOM   470  C  CG  A ASN   A 1 58  ? 8.108   20.549 26.883 0.600 20.081  0 59  ASN   AAA CG  1 ? 
ATOM   471  C  CG  B ASN   A 1 58  ? 8.140   20.626 26.763 0.400 13.295  0 59  ASN   AAA CG  1 ? 
ATOM   472  O  OD1 A ASN   A 1 58  ? 8.325   20.064 27.984 0.600 25.382  0 59  ASN   AAA OD1 1 ? 
ATOM   473  O  OD1 B ASN   A 1 58  ? 8.902   19.739 27.098 0.400 12.672  0 59  ASN   AAA OD1 1 ? 
ATOM   474  N  ND2 A ASN   A 1 58  ? 8.958   21.334 26.259 0.600 27.037  0 59  ASN   AAA ND2 1 ? 
ATOM   475  N  ND2 B ASN   A 1 58  ? 8.416   21.905 26.859 0.400 14.483  0 59  ASN   AAA ND2 1 ? 
ATOM   476  N  N   . SER   A 1 59  ? 7.669   17.074 26.941 1.000 11.951  0 60  SER   AAA N   1 ? 
ATOM   477  C  CA  . SER   A 1 59  ? 7.898   16.047 27.958 1.000 12.401  0 60  SER   AAA CA  1 ? 
ATOM   478  C  C   . SER   A 1 59  ? 8.172   16.672 29.338 1.000 13.880  0 60  SER   AAA C   1 ? 
ATOM   479  O  O   . SER   A 1 59  ? 8.111   15.919 30.299 1.000 17.141  0 60  SER   AAA O   1 ? 
ATOM   480  C  CB  . SER   A 1 59  ? 9.032   15.167 27.537 1.000 12.769  0 60  SER   AAA CB  1 ? 
ATOM   481  O  OG  . SER   A 1 59  ? 10.257  15.904 27.471 1.000 12.358  0 60  SER   AAA OG  1 ? 
ATOM   482  N  N   . ARG   A 1 60  ? 8.455   17.942 29.434 1.000 14.667  0 61  ARG   AAA N   1 ? 
ATOM   483  C  CA  . ARG   A 1 60  ? 8.687   18.567 30.767 1.000 18.660  0 61  ARG   AAA CA  1 ? 
ATOM   484  C  C   . ARG   A 1 60  ? 7.434   18.448 31.629 1.000 17.559  0 61  ARG   AAA C   1 ? 
ATOM   485  O  O   . ARG   A 1 60  ? 7.534   18.267 32.842 1.000 20.332  0 61  ARG   AAA O   1 ? 
ATOM   486  C  CB  . ARG   A 1 60  ? 9.103   20.034 30.575 1.000 24.189  0 61  ARG   AAA CB  1 ? 
ATOM   487  C  CG  . ARG   A 1 60  ? 9.263   20.886 31.824 1.000 33.723  0 61  ARG   AAA CG  1 ? 
ATOM   488  C  CD  . ARG   A 1 60  ? 10.467  20.477 32.574 1.000 34.774  0 61  ARG   AAA CD  1 ? 
ATOM   489  N  NE  . ARG   A 1 60  ? 11.673  20.588 31.782 1.000 37.805  0 61  ARG   AAA NE  1 ? 
ATOM   490  C  CZ  . ARG   A 1 60  ? 12.811  19.948 32.042 1.000 46.371  0 61  ARG   AAA CZ  1 ? 
ATOM   491  N  NH1 . ARG   A 1 60  ? 12.916  19.148 33.094 1.000 54.376  0 61  ARG   AAA NH1 1 ? 
ATOM   492  N  NH2 . ARG   A 1 60  ? 13.835  20.087 31.218 1.000 40.522  0 61  ARG   AAA NH2 1 ? 
ATOM   493  N  N   . TRP   A 1 61  ? 6.290   18.607 31.037 1.000 16.179  0 62  TRP   AAA N   1 ? 
ATOM   494  C  CA  . TRP   A 1 61  ? 5.019   18.605 31.782 1.000 16.522  0 62  TRP   AAA CA  1 ? 
ATOM   495  C  C   . TRP   A 1 61  ? 4.088   17.465 31.412 1.000 15.573  0 62  TRP   AAA C   1 ? 
ATOM   496  O  O   . TRP   A 1 61  ? 3.330   17.020 32.274 1.000 17.503  0 62  TRP   AAA O   1 ? 
ATOM   497  C  CB  . TRP   A 1 61  ? 4.249   19.909 31.591 1.000 18.974  0 62  TRP   AAA CB  1 ? 
ATOM   498  C  CG  . TRP   A 1 61  ? 4.987   21.097 32.103 1.000 25.368  0 62  TRP   AAA CG  1 ? 
ATOM   499  C  CD1 . TRP   A 1 61  ? 5.709   21.980 31.366 1.000 33.202  0 62  TRP   AAA CD1 1 ? 
ATOM   500  C  CD2 . TRP   A 1 61  ? 5.279   21.367 33.476 1.000 36.230  0 62  TRP   AAA CD2 1 ? 
ATOM   501  N  NE1 . TRP   A 1 61  ? 6.320   22.878 32.199 1.000 39.334  0 62  TRP   AAA NE1 1 ? 
ATOM   502  C  CE2 . TRP   A 1 61  ? 6.082   22.521 33.503 1.000 38.080  0 62  TRP   AAA CE2 1 ? 
ATOM   503  C  CE3 . TRP   A 1 61  ? 4.886   20.770 34.672 1.000 40.791  0 62  TRP   AAA CE3 1 ? 
ATOM   504  C  CZ2 . TRP   A 1 61  ? 6.502   23.094 34.703 1.000 46.250  0 62  TRP   AAA CZ2 1 ? 
ATOM   505  C  CZ3 . TRP   A 1 61  ? 5.288   21.345 35.861 1.000 53.535  0 62  TRP   AAA CZ3 1 ? 
ATOM   506  C  CH2 . TRP   A 1 61  ? 6.088   22.488 35.871 1.000 54.542  0 62  TRP   AAA CH2 1 ? 
ATOM   507  N  N   . TRP   A 1 62  ? 4.028   17.070 30.133 1.000 13.873  0 63  TRP   AAA N   1 ? 
ATOM   508  C  CA  . TRP   A 1 62  ? 2.782   16.441 29.635 1.000 13.433  0 63  TRP   AAA CA  1 ? 
ATOM   509  C  C   . TRP   A 1 62  ? 2.867   14.955 29.390 1.000 13.253  0 63  TRP   AAA C   1 ? 
ATOM   510  O  O   . TRP   A 1 62  ? 1.841   14.297 29.326 1.000 14.818  0 63  TRP   AAA O   1 ? 
ATOM   511  C  CB  . TRP   A 1 62  ? 2.309   17.192 28.390 1.000 13.327  0 63  TRP   AAA CB  1 ? 
ATOM   512  C  CG  . TRP   A 1 62  ? 2.092   18.641 28.657 1.000 13.790  0 63  TRP   AAA CG  1 ? 
ATOM   513  C  CD1 . TRP   A 1 62  ? 2.870   19.672 28.235 1.000 14.572  0 63  TRP   AAA CD1 1 ? 
ATOM   514  C  CD2 . TRP   A 1 62  ? 1.065   19.219 29.513 1.000 15.210  0 63  TRP   AAA CD2 1 ? 
ATOM   515  N  NE1 . TRP   A 1 62  ? 2.405   20.850 28.751 1.000 16.780  0 63  TRP   AAA NE1 1 ? 
ATOM   516  C  CE2 . TRP   A 1 62  ? 1.304   20.602 29.531 1.000 16.121  0 63  TRP   AAA CE2 1 ? 
ATOM   517  C  CE3 . TRP   A 1 62  ? -0.038  18.698 30.196 1.000 16.548  0 63  TRP   AAA CE3 1 ? 
ATOM   518  C  CZ2 . TRP   A 1 62  ? 0.512   21.505 30.234 1.000 16.840  0 63  TRP   AAA CZ2 1 ? 
ATOM   519  C  CZ3 . TRP   A 1 62  ? -0.825  19.582 30.902 1.000 18.054  0 63  TRP   AAA CZ3 1 ? 
ATOM   520  C  CH2 . TRP   A 1 62  ? -0.562  20.953 30.875 1.000 18.833  0 63  TRP   AAA CH2 1 ? 
ATOM   521  N  N   . CYS   A 1 63  ? 4.058   14.428 29.128 1.000 13.533  0 64  CYS   AAA N   1 ? 
ATOM   522  C  CA  . CYS   A 1 63  ? 4.195   13.008 28.758 1.000 13.213  0 64  CYS   AAA CA  1 ? 
ATOM   523  C  C   . CYS   A 1 63  ? 5.509   12.508 29.320 1.000 12.613  0 64  CYS   AAA C   1 ? 
ATOM   524  O  O   . CYS   A 1 63  ? 6.395   13.297 29.618 1.000 13.516  0 64  CYS   AAA O   1 ? 
ATOM   525  C  CB  . CYS   A 1 63  ? 4.092   12.807 27.238 1.000 12.366  0 64  CYS   AAA CB  1 ? 
ATOM   526  S  SG  . CYS   A 1 63  ? 5.346   13.646 26.233 1.000 11.884  0 64  CYS   AAA SG  1 ? 
ATOM   527  N  N   . ASN   A 1 64  ? 5.626   11.188 29.414 1.000 13.115  0 65  ASN   AAA N   1 ? 
ATOM   528  C  CA  . ASN   A 1 64  ? 6.868   10.548 29.884 1.000 13.171  0 65  ASN   AAA CA  1 ? 
ATOM   529  C  C   . ASN   A 1 64  ? 7.678   10.025 28.695 1.000 11.724  0 65  ASN   AAA C   1 ? 
ATOM   530  O  O   . ASN   A 1 64  ? 7.203   9.178  27.954 1.000 12.285  0 65  ASN   AAA O   1 ? 
ATOM   531  C  CB  . ASN   A 1 64  ? 6.525   9.392  30.833 1.000 15.323  0 65  ASN   AAA CB  1 ? 
ATOM   532  C  CG  . ASN   A 1 64  ? 7.773   8.635  31.206 1.000 19.066  0 65  ASN   AAA CG  1 ? 
ATOM   533  O  OD1 . ASN   A 1 64  ? 8.806   9.231  31.421 1.000 20.657  0 65  ASN   AAA OD1 1 ? 
ATOM   534  N  ND2 . ASN   A 1 64  ? 7.810   7.349  30.922 1.000 26.361  0 65  ASN   AAA ND2 1 ? 
ATOM   535  N  N   . ASP   A 1 65  ? 8.912   10.518 28.555 1.000 11.951  0 66  ASP   AAA N   1 ? 
ATOM   536  C  CA  . ASP   A 1 65  ? 9.841   9.998  27.529 1.000 11.724  0 66  ASP   AAA CA  1 ? 
ATOM   537  C  C   . ASP   A 1 65  ? 11.021  9.275  28.131 1.000 12.820  0 66  ASP   AAA C   1 ? 
ATOM   538  O  O   . ASP   A 1 65  ? 11.921  8.874  27.351 1.000 13.437  0 66  ASP   AAA O   1 ? 
ATOM   539  C  CB  . ASP   A 1 65  ? 10.303  11.038 26.540 1.000 11.633  0 66  ASP   AAA CB  1 ? 
ATOM   540  C  CG  . ASP   A 1 65  ? 11.176  12.128 27.085 1.000 11.294  0 66  ASP   AAA CG  1 ? 
ATOM   541  O  OD1 . ASP   A 1 65  ? 11.552  12.081 28.297 1.000 12.563  0 66  ASP   AAA OD1 1 ? 
ATOM   542  O  OD2 . ASP   A 1 65  ? 11.509  13.064 26.294 1.000 11.667  0 66  ASP   AAA OD2 1 ? 
ATOM   543  N  N   . GLY   A 1 66  ? 11.035  9.055  29.430 1.000 13.909  0 67  GLY   AAA N   1 ? 
ATOM   544  C  CA  . GLY   A 1 66  ? 12.122  8.306  30.060 1.000 16.927  0 67  GLY   AAA CA  1 ? 
ATOM   545  C  C   . GLY   A 1 66  ? 13.419  9.072  30.214 1.000 16.132  0 67  GLY   AAA C   1 ? 
ATOM   546  O  O   . GLY   A 1 66  ? 14.380  8.474  30.726 1.000 19.855  0 67  GLY   AAA O   1 ? 
ATOM   547  N  N   . ARG   A 1 67  ? 13.513  10.313 29.801 1.000 14.294  0 68  ARG   AAA N   1 ? 
ATOM   548  C  CA  . ARG   A 1 67  ? 14.805  10.997 29.805 1.000 15.431  0 68  ARG   AAA CA  1 ? 
ATOM   549  C  C   . ARG   A 1 67  ? 14.657  12.456 30.153 1.000 16.434  0 68  ARG   AAA C   1 ? 
ATOM   550  O  O   . ARG   A 1 67  ? 15.591  13.196 29.910 1.000 22.356  0 68  ARG   AAA O   1 ? 
ATOM   551  C  CB  . ARG   A 1 67  ? 15.570  10.794 28.509 1.000 15.254  0 68  ARG   AAA CB  1 ? 
ATOM   552  C  CG  . ARG   A 1 67  ? 14.902  11.480 27.353 1.000 15.914  0 68  ARG   AAA CG  1 ? 
ATOM   553  C  CD  . ARG   A 1 67  ? 15.818  11.513 26.182 1.000 15.666  0 68  ARG   AAA CD  1 ? 
ATOM   554  N  NE  . ARG   A 1 67  ? 15.369  12.437 25.184 1.000 14.478  0 68  ARG   AAA NE  1 ? 
ATOM   555  C  CZ  . ARG   A 1 67  ? 15.756  12.451 23.915 1.000 12.640  0 68  ARG   AAA CZ  1 ? 
ATOM   556  N  NH1 . ARG   A 1 67  ? 16.599  11.545 23.499 1.000 14.774  0 68  ARG   AAA NH1 1 ? 
ATOM   557  N  NH2 . ARG   A 1 67  ? 15.310  13.388 23.040 1.000 14.060  0 68  ARG   AAA NH2 1 ? 
ATOM   558  N  N   . THR   A 1 68  ? 13.573  12.875 30.754 1.000 15.154  0 69  THR   AAA N   1 ? 
ATOM   559  C  CA  . THR   A 1 68  ? 13.393  14.296 31.095 1.000 15.249  0 69  THR   AAA CA  1 ? 
ATOM   560  C  C   . THR   A 1 68  ? 13.351  14.432 32.626 1.000 16.559  0 69  THR   AAA C   1 ? 
ATOM   561  O  O   . THR   A 1 68  ? 12.344  14.305 33.217 1.000 18.471  0 69  THR   AAA O   1 ? 
ATOM   562  C  CB  . THR   A 1 68  ? 12.168  14.917 30.432 1.000 14.761  0 69  THR   AAA CB  1 ? 
ATOM   563  O  OG1 . THR   A 1 68  ? 12.165  14.641 29.020 1.000 14.000  0 69  THR   AAA OG1 1 ? 
ATOM   564  C  CG2 . THR   A 1 68  ? 12.131  16.414 30.626 1.000 15.779  0 69  THR   AAA CG2 1 ? 
ATOM   565  N  N   . PRO   A 1 69  ? 14.480  14.630 33.307 1.000 20.041  0 70  PRO   AAA N   1 ? 
ATOM   566  C  CA  . PRO   A 1 69  ? 14.509  14.632 34.777 1.000 23.856  0 70  PRO   AAA CA  1 ? 
ATOM   567  C  C   . PRO   A 1 69  ? 13.635  15.731 35.350 1.000 25.941  0 70  PRO   AAA C   1 ? 
ATOM   568  O  O   . PRO   A 1 69  ? 13.565  16.822 34.778 1.000 32.980  0 70  PRO   AAA O   1 ? 
ATOM   569  C  CB  . PRO   A 1 69  ? 15.950  14.933 35.142 1.000 29.760  0 70  PRO   AAA CB  1 ? 
ATOM   570  C  CG  . PRO   A 1 69  ? 16.728  14.525 33.939 1.000 28.236  0 70  PRO   AAA CG  1 ? 
ATOM   571  C  CD  . PRO   A 1 69  ? 15.822  14.740 32.751 1.000 24.903  0 70  PRO   AAA CD  1 ? 
ATOM   572  N  N   . GLY   A 1 70  ? 12.958  15.370 36.437 1.000 28.288  0 71  GLY   AAA N   1 ? 
ATOM   573  C  CA  . GLY   A 1 70  ? 12.216  16.324 37.261 1.000 30.853  0 71  GLY   AAA CA  1 ? 
ATOM   574  C  C   . GLY   A 1 70  ? 10.930  16.704 36.567 1.000 31.164  0 71  GLY   AAA C   1 ? 
ATOM   575  O  O   . GLY   A 1 70  ? 10.241  17.615 37.069 1.000 42.117  0 71  GLY   AAA O   1 ? 
ATOM   576  N  N   . SER   A 1 71  ? 10.562  16.042 35.461 1.000 26.723  0 72  SER   AAA N   1 ? 
ATOM   577  C  CA  . SER   A 1 71  ? 9.396   16.389 34.647 1.000 24.475  0 72  SER   AAA CA  1 ? 
ATOM   578  C  C   . SER   A 1 71  ? 8.164   15.703 35.219 1.000 24.236  0 72  SER   AAA C   1 ? 
ATOM   579  O  O   . SER   A 1 71  ? 8.303   14.837 36.092 1.000 25.653  0 72  SER   AAA O   1 ? 
ATOM   580  C  CB  . SER   A 1 71  ? 9.609   16.013 33.232 1.000 23.821  0 72  SER   AAA CB  1 ? 
ATOM   581  O  OG  . SER   A 1 71  ? 9.576   14.600 33.042 1.000 24.142  0 72  SER   AAA OG  1 ? 
ATOM   582  N  N   A ARG   A 1 72  ? 7.016   16.088 34.710 0.500 21.624  0 73  ARG   AAA N   1 ? 
ATOM   583  N  N   B ARG   A 1 72  ? 6.998   16.158 34.771 0.500 25.685  0 73  ARG   AAA N   1 ? 
ATOM   584  C  CA  A ARG   A 1 72  ? 5.738   15.448 35.052 0.500 23.162  0 73  ARG   AAA CA  1 ? 
ATOM   585  C  CA  B ARG   A 1 72  ? 5.683   15.538 35.048 0.500 27.314  0 73  ARG   AAA CA  1 ? 
ATOM   586  C  C   A ARG   A 1 72  ? 5.212   14.791 33.774 0.500 21.370  0 73  ARG   AAA C   1 ? 
ATOM   587  C  C   B ARG   A 1 72  ? 5.239   14.766 33.795 0.500 22.800  0 73  ARG   AAA C   1 ? 
ATOM   588  O  O   A ARG   A 1 72  ? 5.831   14.918 32.707 0.500 21.219  0 73  ARG   AAA O   1 ? 
ATOM   589  O  O   B ARG   A 1 72  ? 5.931   14.797 32.760 0.500 22.230  0 73  ARG   AAA O   1 ? 
ATOM   590  C  CB  A ARG   A 1 72  ? 4.806   16.513 35.626 0.500 22.790  0 73  ARG   AAA CB  1 ? 
ATOM   591  C  CB  B ARG   A 1 72  ? 4.667   16.625 35.413 0.500 32.519  0 73  ARG   AAA CB  1 ? 
ATOM   592  C  CG  A ARG   A 1 72  ? 5.329   17.189 36.885 0.500 25.814  0 73  ARG   AAA CG  1 ? 
ATOM   593  C  CG  B ARG   A 1 72  ? 4.915   17.292 36.757 0.500 40.184  0 73  ARG   AAA CG  1 ? 
ATOM   594  C  CD  A ARG   A 1 72  ? 5.330   16.239 38.081 0.500 30.771  0 73  ARG   AAA CD  1 ? 
ATOM   595  C  CD  B ARG   A 1 72  ? 4.460   16.396 37.900 0.500 44.084  0 73  ARG   AAA CD  1 ? 
ATOM   596  N  NE  A ARG   A 1 72  ? 4.008   15.728 38.445 0.500 34.907  0 73  ARG   AAA NE  1 ? 
ATOM   597  N  NE  B ARG   A 1 72  ? 3.054   16.543 38.253 0.500 46.159  0 73  ARG   AAA NE  1 ? 
ATOM   598  C  CZ  A ARG   A 1 72  ? 3.145   16.342 39.255 0.500 34.423  0 73  ARG   AAA CZ  1 ? 
ATOM   599  C  CZ  B ARG   A 1 72  ? 2.317   15.584 38.809 0.500 44.999  0 73  ARG   AAA CZ  1 ? 
ATOM   600  N  NH1 A ARG   A 1 72  ? 3.450   17.509 39.797 0.500 37.036  0 73  ARG   AAA NH1 1 ? 
ATOM   601  N  NH1 B ARG   A 1 72  ? 2.854   14.398 39.034 0.500 43.185  0 73  ARG   AAA NH1 1 ? 
ATOM   602  N  NH2 A ARG   A 1 72  ? 1.967   15.796 39.498 0.500 41.567  0 73  ARG   AAA NH2 1 ? 
ATOM   603  N  NH2 B ARG   A 1 72  ? 1.050   15.807 39.132 0.500 43.759  0 73  ARG   AAA NH2 1 ? 
ATOM   604  N  N   . ASN   A 1 73  ? 4.145   14.052 33.918 1.000 20.521  0 74  ASN   AAA N   1 ? 
ATOM   605  C  CA  . ASN   A 1 73  ? 3.451   13.311 32.876 1.000 18.013  0 74  ASN   AAA CA  1 ? 
ATOM   606  C  C   . ASN   A 1 73  ? 1.969   13.583 33.118 1.000 17.624  0 74  ASN   AAA C   1 ? 
ATOM   607  O  O   . ASN   A 1 73  ? 1.201   12.662 33.428 1.000 18.366  0 74  ASN   AAA O   1 ? 
ATOM   608  C  CB  . ASN   A 1 73  ? 3.814   11.856 32.998 1.000 18.359  0 74  ASN   AAA CB  1 ? 
ATOM   609  C  CG  . ASN   A 1 73  ? 3.135   10.976 31.981 1.000 18.054  0 74  ASN   AAA CG  1 ? 
ATOM   610  O  OD1 . ASN   A 1 73  ? 2.506   11.463 31.046 1.000 17.524  0 74  ASN   AAA OD1 1 ? 
ATOM   611  N  ND2 . ASN   A 1 73  ? 3.237   9.676  32.192 1.000 20.656  0 74  ASN   AAA ND2 1 ? 
ATOM   612  N  N   . LEU   A 1 74  ? 1.548   14.817 32.875 1.000 18.271  0 75  LEU   AAA N   1 ? 
ATOM   613  C  CA  . LEU   A 1 74  ? 0.167   15.213 33.228 1.000 18.861  0 75  LEU   AAA CA  1 ? 
ATOM   614  C  C   . LEU   A 1 74  ? -0.859  14.574 32.297 1.000 18.152  0 75  LEU   AAA C   1 ? 
ATOM   615  O  O   . LEU   A 1 74  ? -2.016  14.421 32.686 1.000 21.369  0 75  LEU   AAA O   1 ? 
ATOM   616  C  CB  . LEU   A 1 74  ? 0.041   16.737 33.321 1.000 21.846  0 75  LEU   AAA CB  1 ? 
ATOM   617  C  CG  . LEU   A 1 74  ? 0.866   17.403 34.427 1.000 24.630  0 75  LEU   AAA CG  1 ? 
ATOM   618  C  CD1 . LEU   A 1 74  ? 0.807   18.915 34.244 1.000 26.926  0 75  LEU   AAA CD1 1 ? 
ATOM   619  C  CD2 . LEU   A 1 74  ? 0.440   16.991 35.835 1.000 30.951  0 75  LEU   AAA CD2 1 ? 
ATOM   620  N  N   . CYS   A 1 75  ? -0.472  14.238 31.078 1.000 16.693  0 76  CYS   AAA N   1 ? 
ATOM   621  C  CA  . CYS   A 1 75  ? -1.406  13.529 30.211 1.000 17.050  0 76  CYS   AAA CA  1 ? 
ATOM   622  C  C   . CYS   A 1 75  ? -1.424  12.031 30.453 1.000 17.701  0 76  CYS   AAA C   1 ? 
ATOM   623  O  O   . CYS   A 1 75  ? -2.172  11.300 29.775 1.000 19.190  0 76  CYS   AAA O   1 ? 
ATOM   624  C  CB  . CYS   A 1 75  ? -1.103  13.882 28.774 1.000 16.367  0 76  CYS   AAA CB  1 ? 
ATOM   625  S  SG  . CYS   A 1 75  ? -1.541  15.614 28.436 1.000 15.805  0 76  CYS   AAA SG  1 ? 
ATOM   626  N  N   . ASN   A 1 76  ? -0.540  11.532 31.295 1.000 18.240  0 77  ASN   AAA N   1 ? 
ATOM   627  C  CA  . ASN   A 1 76  ? -0.486  10.104 31.650 1.000 19.691  0 77  ASN   AAA CA  1 ? 
ATOM   628  C  C   . ASN   A 1 76  ? -0.292  9.214  30.438 1.000 19.918  0 77  ASN   AAA C   1 ? 
ATOM   629  O  O   . ASN   A 1 76  ? -1.001  8.245  30.256 1.000 21.820  0 77  ASN   AAA O   1 ? 
ATOM   630  C  CB  . ASN   A 1 76  ? -1.725  9.686  32.443 1.000 23.079  0 77  ASN   AAA CB  1 ? 
ATOM   631  C  CG  . ASN   A 1 76  ? -1.676  10.429 33.750 1.000 31.095  0 77  ASN   AAA CG  1 ? 
ATOM   632  O  OD1 . ASN   A 1 76  ? -0.687  10.291 34.495 1.000 54.479  0 77  ASN   AAA OD1 1 ? 
ATOM   633  N  ND2 . ASN   A 1 76  ? -2.636  11.314 33.953 1.000 38.247  0 77  ASN   AAA ND2 1 ? 
ATOM   634  N  N   . ILE   A 1 77  ? 0.712   9.535  29.623 1.000 17.316  0 78  ILE   AAA N   1 ? 
ATOM   635  C  CA  . ILE   A 1 77  ? 0.990   8.751  28.383 1.000 17.402  0 78  ILE   AAA CA  1 ? 
ATOM   636  C  C   . ILE   A 1 77  ? 2.490   8.721  28.158 1.000 15.135  0 78  ILE   AAA C   1 ? 
ATOM   637  O  O   . ILE   A 1 77  ? 3.197   9.688  28.515 1.000 14.910  0 78  ILE   AAA O   1 ? 
ATOM   638  C  CB  . ILE   A 1 77  ? 0.310   9.375  27.157 1.000 18.884  0 78  ILE   AAA CB  1 ? 
ATOM   639  C  CG1 . ILE   A 1 77  ? 0.640   10.871 27.096 1.000 16.565  0 78  ILE   AAA CG1 1 ? 
ATOM   640  C  CG2 . ILE   A 1 77  ? -1.139  8.993  27.060 1.000 22.706  0 78  ILE   AAA CG2 1 ? 
ATOM   641  C  CD1 . ILE   A 1 77  ? 0.294   11.554 25.755 1.000 19.777  0 78  ILE   AAA CD1 1 ? 
ATOM   642  N  N   . PRO   A 1 78  ? 2.998   7.687  27.494 1.000 15.101  0 79  PRO   AAA N   1 ? 
ATOM   643  C  CA  . PRO   A 1 78  ? 4.330   7.766  26.945 1.000 13.375  0 79  PRO   AAA CA  1 ? 
ATOM   644  C  C   . PRO   A 1 78  ? 4.325   8.817  25.859 1.000 11.884  0 79  PRO   AAA C   1 ? 
ATOM   645  O  O   . PRO   A 1 78  ? 3.387   8.899  25.058 1.000 12.624  0 79  PRO   AAA O   1 ? 
ATOM   646  C  CB  . PRO   A 1 78  ? 4.628   6.378  26.399 1.000 14.823  0 79  PRO   AAA CB  1 ? 
ATOM   647  C  CG  . PRO   A 1 78  ? 3.266   5.787  26.075 1.000 19.256  0 79  PRO   AAA CG  1 ? 
ATOM   648  C  CD  . PRO   A 1 78  ? 2.316   6.437  27.102 1.000 18.518  0 79  PRO   AAA CD  1 ? 
ATOM   649  N  N   . CYS   A 1 79  ? 5.418   9.580  25.724 1.000 11.237  0 80  CYS   AAA N   1 ? 
ATOM   650  C  CA  . CYS   A 1 79  ? 5.505   10.563 24.659 1.000 10.489  0 80  CYS   AAA CA  1 ? 
ATOM   651  C  C   . CYS   A 1 79  ? 5.399   9.916  23.271 1.000 10.448  0 80  CYS   AAA C   1 ? 
ATOM   652  O  O   . CYS   A 1 79  ? 4.892   10.541 22.354 1.000 10.766  0 80  CYS   AAA O   1 ? 
ATOM   653  C  CB  . CYS   A 1 79  ? 6.781   11.377 24.772 1.000 10.817  0 80  CYS   AAA CB  1 ? 
ATOM   654  S  SG  . CYS   A 1 79  ? 6.931   12.356 26.291 1.000 11.259  0 80  CYS   AAA SG  1 ? 
ATOM   655  N  N   . SER   A 1 80  ? 5.847   8.667  23.125 1.000 11.277  0 81  SER   AAA N   1 ? 
ATOM   656  C  CA  . SER   A 1 80  ? 5.696   7.963  21.849 1.000 12.526  0 81  SER   AAA CA  1 ? 
ATOM   657  C  C   . SER   A 1 80  ? 4.233   7.889  21.369 1.000 12.810  0 81  SER   AAA C   1 ? 
ATOM   658  O  O   . SER   A 1 80  ? 3.985   7.798  20.164 1.000 14.187  0 81  SER   AAA O   1 ? 
ATOM   659  C  CB  . SER   A 1 80  ? 6.275   6.593  21.925 1.000 14.884  0 81  SER   AAA CB  1 ? 
ATOM   660  O  OG  . SER   A 1 80  ? 5.579   5.812  22.862 1.000 16.007  0 81  SER   AAA OG  1 ? 
ATOM   661  N  N   . ALA   A 1 81  ? 3.270   7.878  22.292 1.000 13.259  0 82  ALA   AAA N   1 ? 
ATOM   662  C  CA  . ALA   A 1 81  ? 1.842   7.867  21.904 1.000 14.191  0 82  ALA   AAA CA  1 ? 
ATOM   663  C  C   . ALA   A 1 81  ? 1.488   9.093  21.094 1.000 13.355  0 82  ALA   AAA C   1 ? 
ATOM   664  O  O   . ALA   A 1 81  ? 0.485   9.066  20.327 1.000 14.605  0 82  ALA   AAA O   1 ? 
ATOM   665  C  CB  . ALA   A 1 81  ? 0.925   7.812  23.092 1.000 16.293  0 82  ALA   AAA CB  1 ? 
ATOM   666  N  N   . LEU   A 1 82  ? 2.223   10.169 21.265 1.000 12.439  0 83  LEU   AAA N   1 ? 
ATOM   667  C  CA  . LEU   A 1 82  ? 2.014   11.409 20.534 1.000 11.980  0 83  LEU   AAA CA  1 ? 
ATOM   668  C  C   . LEU   A 1 82  ? 2.573   11.379 19.130 1.000 12.212  0 83  LEU   AAA C   1 ? 
ATOM   669  O  O   . LEU   A 1 82  ? 2.467   12.373 18.437 1.000 13.878  0 83  LEU   AAA O   1 ? 
ATOM   670  C  CB  . LEU   A 1 82  ? 2.587   12.543 21.346 1.000 12.877  0 83  LEU   AAA CB  1 ? 
ATOM   671  C  CG  . LEU   A 1 82  ? 2.045   12.732 22.749 1.000 14.920  0 83  LEU   AAA CG  1 ? 
ATOM   672  C  CD1 . LEU   A 1 82  ? 2.896   13.766 23.513 1.000 15.955  0 83  LEU   AAA CD1 1 ? 
ATOM   673  C  CD2 . LEU   A 1 82  ? 0.615   13.210 22.645 1.000 18.693  0 83  LEU   AAA CD2 1 ? 
ATOM   674  N  N   . LEU   A 1 83  ? 3.239   10.277 18.739 1.000 12.703  0 84  LEU   AAA N   1 ? 
ATOM   675  C  CA  . LEU   A 1 83  ? 3.838   10.166 17.398 1.000 12.657  0 84  LEU   AAA CA  1 ? 
ATOM   676  C  C   . LEU   A 1 83  ? 3.004   9.270  16.495 1.000 13.907  0 84  LEU   AAA C   1 ? 
ATOM   677  O  O   . LEU   A 1 83  ? 3.326   9.142  15.277 1.000 15.775  0 84  LEU   AAA O   1 ? 
ATOM   678  C  CB  . LEU   A 1 83  ? 5.275   9.644  17.489 1.000 12.694  0 84  LEU   AAA CB  1 ? 
ATOM   679  C  CG  . LEU   A 1 83  ? 6.176   10.504 18.385 1.000 12.979  0 84  LEU   AAA CG  1 ? 
ATOM   680  C  CD1 . LEU   A 1 83  ? 7.529   9.882  18.521 1.000 16.452  0 84  LEU   AAA CD1 1 ? 
ATOM   681  C  CD2 . LEU   A 1 83  ? 6.250   11.931 17.930 1.000 11.491  0 84  LEU   AAA CD2 1 ? 
ATOM   682  N  N   . SER   A 1 84  ? 1.968   8.660  17.020 1.000 13.889  0 85  SER   AAA N   1 ? 
ATOM   683  C  CA  . SER   A 1 84  ? 1.170   7.694  16.281 1.000 14.841  0 85  SER   AAA CA  1 ? 
ATOM   684  C  C   . SER   A 1 84  ? 0.501   8.351  15.085 1.000 14.780  0 85  SER   AAA C   1 ? 
ATOM   685  O  O   . SER   A 1 84  ? 0.188   9.549  15.070 1.000 14.940  0 85  SER   AAA O   1 ? 
ATOM   686  C  CB  . SER   A 1 84  ? 0.079   7.209  17.219 1.000 16.537  0 85  SER   AAA CB  1 ? 
ATOM   687  O  OG  . SER   A 1 84  ? -0.851  6.395  16.583 1.000 19.498  0 85  SER   AAA OG  1 ? 
ATOM   688  N  N   . SER   A 1 85  ? 0.173   7.522  14.106 1.000 15.178  0 86  SER   AAA N   1 ? 
ATOM   689  C  CA  . SER   A 1 85  ? -0.667  8.008  12.999 1.000 16.376  0 86  SER   AAA CA  1 ? 
ATOM   690  C  C   . SER   A 1 85  ? -2.037  8.463  13.520 1.000 15.507  0 86  SER   AAA C   1 ? 
ATOM   691  O  O   . SER   A 1 85  ? -2.650  9.279  12.876 1.000 16.981  0 86  SER   AAA O   1 ? 
ATOM   692  C  CB  A SER   A 1 85  ? -0.794  6.930  11.963 0.500 18.486  0 86  SER   AAA CB  1 ? 
ATOM   693  C  CB  B SER   A 1 85  ? -1.009  6.893  12.044 0.500 19.625  0 86  SER   AAA CB  1 ? 
ATOM   694  O  OG  A SER   A 1 85  ? -1.374  5.764  12.517 0.500 18.653  0 86  SER   AAA OG  1 ? 
ATOM   695  O  OG  B SER   A 1 85  ? 0.097   6.400  11.353 0.500 23.737  0 86  SER   AAA OG  1 ? 
ATOM   696  N  N   . ASP   A 1 86  ? -2.471  7.880  14.615 1.000 15.913  0 87  ASP   AAA N   1 ? 
ATOM   697  C  CA  . ASP   A 1 86  ? -3.751  8.176  15.255 1.000 15.464  0 87  ASP   AAA CA  1 ? 
ATOM   698  C  C   . ASP   A 1 86  ? -3.581  9.366  16.176 1.000 13.876  0 87  ASP   AAA C   1 ? 
ATOM   699  O  O   . ASP   A 1 86  ? -2.847  9.251  17.152 1.000 14.433  0 87  ASP   AAA O   1 ? 
ATOM   700  C  CB  . ASP   A 1 86  ? -4.241  6.922  15.980 1.000 17.338  0 87  ASP   AAA CB  1 ? 
ATOM   701  C  CG  . ASP   A 1 86  ? -5.655  7.071  16.505 1.000 17.390  0 87  ASP   AAA CG  1 ? 
ATOM   702  O  OD1 . ASP   A 1 86  ? -5.924  8.064  17.166 1.000 18.429  0 87  ASP   AAA OD1 1 ? 
ATOM   703  O  OD2 . ASP   A 1 86  ? -6.439  6.143  16.235 1.000 20.386  0 87  ASP   AAA OD2 1 ? 
ATOM   704  N  N   . ILE   A 1 87  ? -4.286  10.471 15.893 1.000 13.684  0 88  ILE   AAA N   1 ? 
ATOM   705  C  CA  . ILE   A 1 87  ? -4.053  11.729 16.634 1.000 12.239  0 88  ILE   AAA CA  1 ? 
ATOM   706  C  C   . ILE   A 1 87  ? -4.797  11.783 17.956 1.000 13.060  0 88  ILE   AAA C   1 ? 
ATOM   707  O  O   . ILE   A 1 87  ? -4.675  12.802 18.642 1.000 12.423  0 88  ILE   AAA O   1 ? 
ATOM   708  C  CB  . ILE   A 1 87  ? -4.342  12.987 15.807 1.000 13.057  0 88  ILE   AAA CB  1 ? 
ATOM   709  C  CG1 . ILE   A 1 87  ? -5.829  13.165 15.468 1.000 13.727  0 88  ILE   AAA CG1 1 ? 
ATOM   710  C  CG2 . ILE   A 1 87  ? -3.502  13.016 14.547 1.000 14.431  0 88  ILE   AAA CG2 1 ? 
ATOM   711  C  CD1 . ILE   A 1 87  ? -6.168  14.513 14.912 1.000 14.345  0 88  ILE   AAA CD1 1 ? 
ATOM   712  N  N   . THR   A 1 88  ? -5.532  10.736 18.338 1.000 13.231  0 89  THR   AAA N   1 ? 
ATOM   713  C  CA  . THR   A 1 88  ? -6.333  10.787 19.569 1.000 13.767  0 89  THR   AAA CA  1 ? 
ATOM   714  C  C   . THR   A 1 88  ? -5.498  11.222 20.773 1.000 13.395  0 89  THR   AAA C   1 ? 
ATOM   715  O  O   . THR   A 1 88  ? -5.935  12.114 21.515 1.000 13.907  0 89  THR   AAA O   1 ? 
ATOM   716  C  CB  . THR   A 1 88  ? -7.013  9.440  19.868 1.000 16.022  0 89  THR   AAA CB  1 ? 
ATOM   717  O  OG1 . THR   A 1 88  ? -7.864  9.101  18.782 1.000 17.873  0 89  THR   AAA OG1 1 ? 
ATOM   718  C  CG2 . THR   A 1 88  ? -7.815  9.430  21.130 1.000 18.972  0 89  THR   AAA CG2 1 ? 
ATOM   719  N  N   . ALA   A 1 89  ? -4.354  10.586 21.020 1.000 12.964  0 90  ALA   AAA N   1 ? 
ATOM   720  C  CA  . ALA   A 1 89  ? -3.603  10.925 22.226 1.000 13.673  0 90  ALA   AAA CA  1 ? 
ATOM   721  C  C   . ALA   A 1 89  ? -3.138  12.381 22.171 1.000 12.172  0 90  ALA   AAA C   1 ? 
ATOM   722  O  O   . ALA   A 1 89  ? -3.208  13.088 23.212 1.000 12.931  0 90  ALA   AAA O   1 ? 
ATOM   723  C  CB  . ALA   A 1 89  ? -2.453  9.983  22.438 1.000 15.327  0 90  ALA   AAA CB  1 ? 
ATOM   724  N  N   . SER   A 1 90  ? -2.677  12.842 21.028 1.000 11.448  0 91  SER   AAA N   1 ? 
ATOM   725  C  CA  . SER   A 1 90  ? -2.280  14.262 20.898 1.000 11.083  0 91  SER   AAA CA  1 ? 
ATOM   726  C  C   . SER   A 1 90  ? -3.466  15.197 21.159 1.000 10.896  0 91  SER   AAA C   1 ? 
ATOM   727  O  O   . SER   A 1 90  ? -3.295  16.215 21.821 1.000 11.457  0 91  SER   AAA O   1 ? 
ATOM   728  C  CB  . SER   A 1 90  ? -1.662  14.559 19.568 1.000 11.345  0 91  SER   AAA CB  1 ? 
ATOM   729  O  OG  . SER   A 1 90  ? -0.325  14.098 19.482 1.000 12.016  0 91  SER   AAA OG  1 ? 
ATOM   730  N  N   . VAL   A 1 91  ? -4.621  14.891 20.589 1.000 11.408  0 92  VAL   AAA N   1 ? 
ATOM   731  C  CA  . VAL   A 1 91  ? -5.791  15.747 20.805 1.000 12.278  0 92  VAL   AAA CA  1 ? 
ATOM   732  C  C   . VAL   A 1 91  ? -6.196  15.762 22.264 1.000 13.061  0 92  VAL   AAA C   1 ? 
ATOM   733  O  O   . VAL   A 1 91  ? -6.463  16.840 22.818 1.000 13.618  0 92  VAL   AAA O   1 ? 
ATOM   734  C  CB  . VAL   A 1 91  ? -6.967  15.303 19.936 1.000 13.356  0 92  VAL   AAA CB  1 ? 
ATOM   735  C  CG1 . VAL   A 1 91  ? -8.222  16.027 20.337 1.000 14.729  0 92  VAL   AAA CG1 1 ? 
ATOM   736  C  CG2 . VAL   A 1 91  ? -6.615  15.538 18.480 1.000 13.923  0 92  VAL   AAA CG2 1 ? 
ATOM   737  N  N   . ASN   A 1 92  ? -6.278  14.582 22.907 1.000 13.134  0 93  ASN   AAA N   1 ? 
ATOM   738  C  CA  . ASN   A 1 92  ? -6.721  14.563 24.297 1.000 14.835  0 93  ASN   AAA CA  1 ? 
ATOM   739  C  C   . ASN   A 1 92  ? -5.757  15.305 25.184 1.000 13.302  0 93  ASN   AAA C   1 ? 
ATOM   740  O  O   . ASN   A 1 92  ? -6.188  15.998 26.116 1.000 14.920  0 93  ASN   AAA O   1 ? 
ATOM   741  C  CB  . ASN   A 1 92  ? -6.947  13.146 24.744 1.000 19.363  0 93  ASN   AAA CB  1 ? 
ATOM   742  C  CG  . ASN   A 1 92  ? -8.196  12.551 24.097 1.000 24.057  0 93  ASN   AAA CG  1 ? 
ATOM   743  O  OD1 . ASN   A 1 92  ? -8.957  13.230 23.394 1.000 28.700  0 93  ASN   AAA OD1 1 ? 
ATOM   744  N  ND2 . ASN   A 1 92  ? -8.318  11.242 24.185 1.000 38.739  0 93  ASN   AAA ND2 1 ? 
ATOM   745  N  N   . CYS   A 1 93  ? -4.463  15.193 24.914 1.000 12.613  0 94  CYS   AAA N   1 ? 
ATOM   746  C  CA  . CYS   A 1 93  ? -3.497  15.912 25.738 1.000 12.693  0 94  CYS   AAA CA  1 ? 
ATOM   747  C  C   . CYS   A 1 93  ? -3.567  17.412 25.435 1.000 12.268  0 94  CYS   AAA C   1 ? 
ATOM   748  O  O   . CYS   A 1 93  ? -3.533  18.234 26.361 1.000 12.927  0 94  CYS   AAA O   1 ? 
ATOM   749  C  CB  . CYS   A 1 93  ? -2.120  15.320 25.471 1.000 13.100  0 94  CYS   AAA CB  1 ? 
ATOM   750  S  SG  . CYS   A 1 93  ? -0.835  15.947 26.561 1.000 13.904  0 94  CYS   AAA SG  1 ? 
ATOM   751  N  N   . ALA   A 1 94  ? -3.701  17.779 24.167 1.000 11.556  0 95  ALA   AAA N   1 ? 
ATOM   752  C  CA  . ALA   A 1 94  ? -3.845  19.205 23.826 1.000 11.660  0 95  ALA   AAA CA  1 ? 
ATOM   753  C  C   . ALA   A 1 94  ? -5.068  19.830 24.508 1.000 11.526  0 95  ALA   AAA C   1 ? 
ATOM   754  O  O   . ALA   A 1 94  ? -5.006  21.005 24.915 1.000 11.809  0 95  ALA   AAA O   1 ? 
ATOM   755  C  CB  . ALA   A 1 94  ? -3.966  19.379 22.343 1.000 11.790  0 95  ALA   AAA CB  1 ? 
ATOM   756  N  N   . LYS   A 1 95  ? -6.151  19.077 24.685 1.000 12.177  0 96  LYS   AAA N   1 ? 
ATOM   757  C  CA  . LYS   A 1 95  ? -7.325  19.610 25.380 1.000 12.881  0 96  LYS   AAA CA  1 ? 
ATOM   758  C  C   . LYS   A 1 95  ? -6.964  19.941 26.812 1.000 13.200  0 96  LYS   AAA C   1 ? 
ATOM   759  O  O   . LYS   A 1 95  ? -7.421  20.958 27.355 1.000 14.585  0 96  LYS   AAA O   1 ? 
ATOM   760  C  CB  . LYS   A 1 95  ? -8.449  18.583 25.307 1.000 14.108  0 96  LYS   AAA CB  1 ? 
ATOM   761  C  CG  . LYS   A 1 95  ? -9.152  18.505 23.966 1.000 14.563  0 96  LYS   AAA CG  1 ? 
ATOM   762  C  CD  . LYS   A 1 95  ? -10.234 17.449 23.963 1.000 16.825  0 96  LYS   AAA CD  1 ? 
ATOM   763  C  CE  . LYS   A 1 95  ? -10.967 17.374 22.636 1.000 20.249  0 96  LYS   AAA CE  1 ? 
ATOM   764  N  NZ  . LYS   A 1 95  ? -11.958 16.281 22.635 1.000 27.443  0 96  LYS   AAA NZ  1 ? 
ATOM   765  N  N   A LYS   A 1 96  ? -6.205  19.065 27.442 0.500 13.142  0 97  LYS   AAA N   1 ? 
ATOM   766  N  N   B LYS   A 1 96  ? -6.150  19.121 27.503 0.500 13.650  0 97  LYS   AAA N   1 ? 
ATOM   767  C  CA  A LYS   A 1 96  ? -5.760  19.378 28.805 0.500 13.508  0 97  LYS   AAA CA  1 ? 
ATOM   768  C  CA  B LYS   A 1 96  ? -5.664  19.442 28.885 0.500 14.631  0 97  LYS   AAA CA  1 ? 
ATOM   769  C  C   A LYS   A 1 96  ? -4.903  20.644 28.803 0.500 12.476  0 97  LYS   AAA C   1 ? 
ATOM   770  C  C   B LYS   A 1 96  ? -4.766  20.672 28.903 0.500 13.651  0 97  LYS   AAA C   1 ? 
ATOM   771  O  O   A LYS   A 1 96  ? -5.221  21.555 29.564 0.500 12.427  0 97  LYS   AAA O   1 ? 
ATOM   772  O  O   B LYS   A 1 96  ? -4.773  21.530 29.839 0.500 13.399  0 97  LYS   AAA O   1 ? 
ATOM   773  C  CB  A LYS   A 1 96  ? -5.092  18.153 29.414 0.500 13.921  0 97  LYS   AAA CB  1 ? 
ATOM   774  C  CB  B LYS   A 1 96  ? -4.841  18.299 29.484 0.500 16.373  0 97  LYS   AAA CB  1 ? 
ATOM   775  C  CG  A LYS   A 1 96  ? -4.671  18.400 30.839 0.500 17.809  0 97  LYS   AAA CG  1 ? 
ATOM   776  C  CG  B LYS   A 1 96  ? -5.625  17.030 29.717 0.500 19.967  0 97  LYS   AAA CG  1 ? 
ATOM   777  C  CD  A LYS   A 1 96  ? -4.115  17.149 31.409 0.500 18.817  0 97  LYS   AAA CD  1 ? 
ATOM   778  C  CD  B LYS   A 1 96  ? -4.757  16.031 30.472 0.500 23.151  0 97  LYS   AAA CD  1 ? 
ATOM   779  C  CE  A LYS   A 1 96  ? -5.060  15.978 31.224 0.500 24.769  0 97  LYS   AAA CE  1 ? 
ATOM   780  C  CE  B LYS   A 1 96  ? -4.825  16.178 31.972 0.500 29.658  0 97  LYS   AAA CE  1 ? 
ATOM   781  N  NZ  A LYS   A 1 96  ? -5.546  15.886 29.826 0.500 30.089  0 97  LYS   AAA NZ  1 ? 
ATOM   782  N  NZ  B LYS   A 1 96  ? -6.213  15.935 32.415 0.500 34.691  0 97  LYS   AAA NZ  1 ? 
ATOM   783  N  N   . ILE   A 1 97  ? -3.900  20.743 27.922 1.000 12.493  0 98  ILE   AAA N   1 ? 
ATOM   784  C  CA  . ILE   A 1 97  ? -2.974  21.880 27.871 1.000 12.791  0 98  ILE   AAA CA  1 ? 
ATOM   785  C  C   . ILE   A 1 97  ? -3.744  23.190 27.706 1.000 12.122  0 98  ILE   AAA C   1 ? 
ATOM   786  O  O   . ILE   A 1 97  ? -3.513  24.159 28.440 1.000 14.310  0 98  ILE   AAA O   1 ? 
ATOM   787  C  CB  . ILE   A 1 97  ? -1.957  21.689 26.739 1.000 12.102  0 98  ILE   AAA CB  1 ? 
ATOM   788  C  CG1 . ILE   A 1 97  ? -1.079  20.471 27.023 1.000 13.027  0 98  ILE   AAA CG1 1 ? 
ATOM   789  C  CG2 . ILE   A 1 97  ? -1.110  22.931 26.583 1.000 13.487  0 98  ILE   AAA CG2 1 ? 
ATOM   790  C  CD1 . ILE   A 1 97  ? -0.235  20.043 25.839 1.000 13.811  0 98  ILE   AAA CD1 1 ? 
ATOM   791  N  N   . VAL   A 1 98  ? -4.632  23.249 26.748 1.000 11.884  0 99  VAL   AAA N   1 ? 
ATOM   792  C  CA  . VAL   A 1 98  ? -5.315  24.502 26.412 1.000 12.214  0 99  VAL   AAA CA  1 ? 
ATOM   793  C  C   . VAL   A 1 98  ? -6.280  24.931 27.502 1.000 13.516  0 99  VAL   AAA C   1 ? 
ATOM   794  O  O   . VAL   A 1 98  ? -6.696  26.085 27.517 1.000 15.235  0 99  VAL   AAA O   1 ? 
ATOM   795  C  CB  . VAL   A 1 98  ? -6.013  24.391 25.053 1.000 11.406  0 99  VAL   AAA CB  1 ? 
ATOM   796  C  CG1 . VAL   A 1 98  ? -7.281  23.566 25.110 1.000 12.686  0 99  VAL   AAA CG1 1 ? 
ATOM   797  C  CG2 . VAL   A 1 98  ? -6.291  25.749 24.432 1.000 12.695  0 99  VAL   AAA CG2 1 ? 
ATOM   798  N  N   . SER   A 1 99  ? -6.664  23.996 28.369 1.000 14.968  0 100 SER   AAA N   1 ? 
ATOM   799  C  CA  . SER   A 1 99  ? -7.541  24.248 29.506 1.000 17.750  0 100 SER   AAA CA  1 ? 
ATOM   800  C  C   . SER   A 1 99  ? -6.767  24.758 30.730 1.000 18.953  0 100 SER   AAA C   1 ? 
ATOM   801  O  O   . SER   A 1 99  ? -7.390  25.015 31.752 1.000 22.687  0 100 SER   AAA O   1 ? 
ATOM   802  C  CB  . SER   A 1 99  ? -8.327  22.989 29.845 1.000 18.015  0 100 SER   AAA CB  1 ? 
ATOM   803  O  OG  . SER   A 1 99  ? -9.146  22.585 28.773 1.000 21.090  0 100 SER   AAA OG  1 ? 
ATOM   804  N  N   . ASP   A 1 100 ? -5.460  24.814 30.705 1.000 19.429  0 101 ASP   AAA N   1 ? 
ATOM   805  C  CA  . ASP   A 1 100 ? -4.667  24.973 31.940 1.000 23.422  0 101 ASP   AAA CA  1 ? 
ATOM   806  C  C   . ASP   A 1 100 ? -4.502  26.425 32.387 1.000 25.127  0 101 ASP   AAA C   1 ? 
ATOM   807  O  O   . ASP   A 1 100 ? -3.909  26.624 33.446 1.000 28.777  0 101 ASP   AAA O   1 ? 
ATOM   808  C  CB  . ASP   A 1 100 ? -3.345  24.242 31.800 1.000 24.603  0 101 ASP   AAA CB  1 ? 
ATOM   809  C  CG  . ASP   A 1 100 ? -2.310  25.030 31.052 1.000 28.544  0 101 ASP   AAA CG  1 ? 
ATOM   810  O  OD1 . ASP   A 1 100 ? -2.601  26.212 30.665 1.000 29.274  0 101 ASP   AAA OD1 1 ? 
ATOM   811  O  OD2 . ASP   A 1 100 ? -1.213  24.460 30.804 1.000 33.082  0 101 ASP   AAA OD2 1 ? 
ATOM   812  N  N   . GLY   A 1 101 ? -5.060  27.374 31.662 1.000 22.248  0 102 GLY   AAA N   1 ? 
ATOM   813  C  CA  . GLY   A 1 101 ? -5.113  28.808 32.038 1.000 24.453  0 102 GLY   AAA CA  1 ? 
ATOM   814  C  C   . GLY   A 1 101 ? -4.513  29.719 30.970 1.000 22.645  0 102 GLY   AAA C   1 ? 
ATOM   815  O  O   . GLY   A 1 101 ? -4.957  30.882 30.906 1.000 21.615  0 102 GLY   AAA O   1 ? 
ATOM   816  N  N   . ASN   A 1 102 ? -3.569  29.256 30.115 1.000 21.777  0 103 ASN   AAA N   1 ? 
ATOM   817  C  CA  . ASN   A 1 102 ? -2.871  30.188 29.167 1.000 19.263  0 103 ASN   AAA CA  1 ? 
ATOM   818  C  C   . ASN   A 1 102 ? -3.368  29.955 27.769 1.000 14.591  0 103 ASN   AAA C   1 ? 
ATOM   819  O  O   . ASN   A 1 102 ? -2.915  30.586 26.793 1.000 14.251  0 103 ASN   AAA O   1 ? 
ATOM   820  C  CB  . ASN   A 1 102 ? -1.365  30.104 29.223 1.000 33.347  0 103 ASN   AAA CB  1 ? 
ATOM   821  C  CG  . ASN   A 1 102 ? -0.909  30.489 30.610 1.000 40.526  0 103 ASN   AAA CG  1 ? 
ATOM   822  O  OD1 . ASN   A 1 102 ? -1.310  31.538 31.110 1.000 42.170  0 103 ASN   AAA OD1 1 ? 
ATOM   823  N  ND2 . ASN   A 1 102 ? -0.165  29.610 31.260 1.000 54.342  0 103 ASN   AAA ND2 1 ? 
ATOM   824  N  N   . GLY   A 1 103 ? -4.345  29.099 27.635 1.000 14.381  0 104 GLY   AAA N   1 ? 
ATOM   825  C  CA  . GLY   A 1 103 ? -4.966  28.864 26.342 1.000 13.399  0 104 GLY   AAA CA  1 ? 
ATOM   826  C  C   . GLY   A 1 103 ? -3.936  28.389 25.345 1.000 11.638  0 104 GLY   AAA C   1 ? 
ATOM   827  O  O   . GLY   A 1 103 ? -3.031  27.619 25.684 1.000 13.551  0 104 GLY   AAA O   1 ? 
ATOM   828  N  N   . MET   A 1 104 ? -4.063  28.835 24.128 1.000 10.354  0 105 MET   AAA N   1 ? 
ATOM   829  C  CA  . MET   A 1 104 ? -3.165  28.375 23.081 1.000 9.756   0 105 MET   AAA CA  1 ? 
ATOM   830  C  C   . MET   A 1 104 ? -1.801  29.059 23.147 1.000 9.762   0 105 MET   AAA C   1 ? 
ATOM   831  O  O   . MET   A 1 104 ? -0.908  28.660 22.378 1.000 10.085  0 105 MET   AAA O   1 ? 
ATOM   832  C  CB  . MET   A 1 104 ? -3.783  28.437 21.698 1.000 10.099  0 105 MET   AAA CB  1 ? 
ATOM   833  C  CG  . MET   A 1 104 ? -4.852  27.367 21.475 1.000 9.936   0 105 MET   AAA CG  1 ? 
ATOM   834  S  SD  . MET   A 1 104 ? -5.314  27.182 19.716 1.000 11.070  0 105 MET   AAA SD  1 ? 
ATOM   835  C  CE  . MET   A 1 104 ? -3.882  26.296 19.114 1.000 11.567  0 105 MET   AAA CE  1 ? 
ATOM   836  N  N   . ASN   A 1 105 ? -1.591  29.996 24.057 1.000 10.732  0 106 ASN   AAA N   1 ? 
ATOM   837  C  CA  . ASN   A 1 105 ? -0.264  30.609 24.204 1.000 11.066  0 106 ASN   AAA CA  1 ? 
ATOM   838  C  C   . ASN   A 1 105 ? 0.761   29.574 24.666 1.000 12.146  0 106 ASN   AAA C   1 ? 
ATOM   839  O  O   . ASN   A 1 105 ? 1.944   29.833 24.536 1.000 13.508  0 106 ASN   AAA O   1 ? 
ATOM   840  C  CB  . ASN   A 1 105 ? -0.289  31.774 25.194 1.000 12.502  0 106 ASN   AAA CB  1 ? 
ATOM   841  C  CG  . ASN   A 1 105 ? -1.122  32.914 24.644 1.000 12.180  0 106 ASN   AAA CG  1 ? 
ATOM   842  O  OD1 . ASN   A 1 105 ? -0.784  33.560 23.642 1.000 13.489  0 106 ASN   AAA OD1 1 ? 
ATOM   843  N  ND2 . ASN   A 1 105 ? -2.262  33.126 25.260 1.000 14.694  0 106 ASN   AAA ND2 1 ? 
ATOM   844  N  N   . ALA   A 1 106 ? 0.333   28.394 25.125 1.000 12.683  0 107 ALA   AAA N   1 ? 
ATOM   845  C  CA  . ALA   A 1 106 ? 1.246   27.284 25.413 1.000 13.847  0 107 ALA   AAA CA  1 ? 
ATOM   846  C  C   . ALA   A 1 106 ? 2.076   26.910 24.184 1.000 12.726  0 107 ALA   AAA C   1 ? 
ATOM   847  O  O   . ALA   A 1 106 ? 3.178   26.372 24.342 1.000 15.950  0 107 ALA   AAA O   1 ? 
ATOM   848  C  CB  . ALA   A 1 106 ? 0.470   26.099 25.945 1.000 15.746  0 107 ALA   AAA CB  1 ? 
ATOM   849  N  N   . TRP   A 1 107 ? 1.547   27.085 23.013 1.000 10.755  0 108 TRP   AAA N   1 ? 
ATOM   850  C  CA  . TRP   A 1 107 ? 2.225   26.758 21.750 1.000 11.088  0 108 TRP   AAA CA  1 ? 
ATOM   851  C  C   . TRP   A 1 107 ? 2.884   28.030 21.246 1.000 11.901  0 108 TRP   AAA C   1 ? 
ATOM   852  O  O   . TRP   A 1 107 ? 2.210   28.929 20.729 1.000 11.436  0 108 TRP   AAA O   1 ? 
ATOM   853  C  CB  . TRP   A 1 107 ? 1.241   26.172 20.740 1.000 11.040  0 108 TRP   AAA CB  1 ? 
ATOM   854  C  CG  . TRP   A 1 107 ? 0.790   24.795 21.107 1.000 10.460  0 108 TRP   AAA CG  1 ? 
ATOM   855  C  CD1 . TRP   A 1 107 ? 1.475   23.661 20.828 1.000 11.954  0 108 TRP   AAA CD1 1 ? 
ATOM   856  C  CD2 . TRP   A 1 107 ? -0.383  24.403 21.804 1.000 10.162  0 108 TRP   AAA CD2 1 ? 
ATOM   857  N  NE1 . TRP   A 1 107 ? 0.822   22.582 21.356 1.000 12.795  0 108 TRP   AAA NE1 1 ? 
ATOM   858  C  CE2 . TRP   A 1 107 ? -0.349  22.982 21.934 1.000 10.581  0 108 TRP   AAA CE2 1 ? 
ATOM   859  C  CE3 . TRP   A 1 107 ? -1.461  25.076 22.325 1.000 11.135  0 108 TRP   AAA CE3 1 ? 
ATOM   860  C  CZ2 . TRP   A 1 107 ? -1.341  22.279 22.583 1.000 11.271  0 108 TRP   AAA CZ2 1 ? 
ATOM   861  C  CZ3 . TRP   A 1 107 ? -2.450  24.374 22.998 1.000 11.177  0 108 TRP   AAA CZ3 1 ? 
ATOM   862  C  CH2 . TRP   A 1 107 ? -2.385  22.984 23.088 1.000 11.231  0 108 TRP   AAA CH2 1 ? 
ATOM   863  N  N   . VAL   A 1 108 ? 4.195   28.037 21.295 1.000 13.736  0 109 VAL   AAA N   1 ? 
ATOM   864  C  CA  . VAL   A 1 108 ? 4.971   29.204 20.869 1.000 15.156  0 109 VAL   AAA CA  1 ? 
ATOM   865  C  C   . VAL   A 1 108 ? 4.696   29.477 19.401 1.000 12.086  0 109 VAL   AAA C   1 ? 
ATOM   866  O  O   . VAL   A 1 108 ? 4.514   30.740 19.093 1.000 14.084  0 109 VAL   AAA O   1 ? 
ATOM   867  C  CB  A VAL   A 1 108 ? 6.466   28.968 21.101 0.520 15.684  0 109 VAL   AAA CB  1 ? 
ATOM   868  C  CB  B VAL   A 1 108 ? 6.446   29.262 21.333 0.480 23.987  0 109 VAL   AAA CB  1 ? 
ATOM   869  C  CG1 A VAL   A 1 108 ? 7.070   27.796 20.339 0.520 16.381  0 109 VAL   AAA CG1 1 ? 
ATOM   870  C  CG1 B VAL   A 1 108 ? 6.987   28.075 22.110 0.480 26.809  0 109 VAL   AAA CG1 1 ? 
ATOM   871  C  CG2 A VAL   A 1 108 ? 7.242   30.297 20.838 0.520 14.122  0 109 VAL   AAA CG2 1 ? 
ATOM   872  C  CG2 B VAL   A 1 108 ? 7.447   29.717 20.270 0.480 19.697  0 109 VAL   AAA CG2 1 ? 
ATOM   873  N  N   . ALA   A 1 109 ? 4.599   28.518 18.534 1.000 12.930  0 110 ALA   AAA N   1 ? 
ATOM   874  C  CA  . ALA   A 1 109 ? 4.372   28.824 17.139 1.000 13.506  0 110 ALA   AAA CA  1 ? 
ATOM   875  C  C   . ALA   A 1 109 ? 2.999   29.443 16.968 1.000 11.757  0 110 ALA   AAA C   1 ? 
ATOM   876  O  O   . ALA   A 1 109 ? 2.791   30.252 16.081 1.000 12.357  0 110 ALA   AAA O   1 ? 
ATOM   877  C  CB  . ALA   A 1 109 ? 4.564   27.583 16.298 1.000 15.263  0 110 ALA   AAA CB  1 ? 
ATOM   878  N  N   . TRP   A 1 110 ? 1.997   28.978 17.750 1.000 11.270  0 111 TRP   AAA N   1 ? 
ATOM   879  C  CA  . TRP   A 1 110 ? 0.675   29.615 17.654 1.000 10.784  0 111 TRP   AAA CA  1 ? 
ATOM   880  C  C   . TRP   A 1 110 ? 0.744   31.076 18.034 1.000 10.347  0 111 TRP   AAA C   1 ? 
ATOM   881  O  O   . TRP   A 1 110 ? 0.239   31.939 17.299 1.000 10.812  0 111 TRP   AAA O   1 ? 
ATOM   882  C  CB  . TRP   A 1 110 ? -0.365  28.861 18.498 1.000 10.711  0 111 TRP   AAA CB  1 ? 
ATOM   883  C  CG  . TRP   A 1 110 ? -1.712  29.502 18.402 1.000 10.140  0 111 TRP   AAA CG  1 ? 
ATOM   884  C  CD1 . TRP   A 1 110 ? -2.660  29.296 17.448 1.000 10.244  0 111 TRP   AAA CD1 1 ? 
ATOM   885  C  CD2 . TRP   A 1 110 ? -2.231  30.518 19.269 1.000 10.205  0 111 TRP   AAA CD2 1 ? 
ATOM   886  N  NE1 . TRP   A 1 110 ? -3.724  30.135 17.658 1.000 10.581  0 111 TRP   AAA NE1 1 ? 
ATOM   887  C  CE2 . TRP   A 1 110 ? -3.494  30.883 18.763 1.000 10.113  0 111 TRP   AAA CE2 1 ? 
ATOM   888  C  CE3 . TRP   A 1 110 ? -1.784  31.141 20.434 1.000 11.098  0 111 TRP   AAA CE3 1 ? 
ATOM   889  C  CZ2 . TRP   A 1 110 ? -4.292  31.839 19.409 1.000 11.793  0 111 TRP   AAA CZ2 1 ? 
ATOM   890  C  CZ3 . TRP   A 1 110 ? -2.591  32.065 21.070 1.000 12.338  0 111 TRP   AAA CZ3 1 ? 
ATOM   891  C  CH2 . TRP   A 1 110 ? -3.832  32.413 20.543 1.000 12.656  0 111 TRP   AAA CH2 1 ? 
ATOM   892  N  N   . ARG   A 1 111 ? 1.372   31.373 19.157 1.000 11.325  0 112 ARG   AAA N   1 ? 
ATOM   893  C  CA  . ARG   A 1 111 ? 1.439   32.763 19.616 1.000 12.586  0 112 ARG   AAA CA  1 ? 
ATOM   894  C  C   . ARG   A 1 111 ? 2.103   33.634 18.556 1.000 12.129  0 112 ARG   AAA C   1 ? 
ATOM   895  O  O   . ARG   A 1 111 ? 1.671   34.743 18.271 1.000 13.748  0 112 ARG   AAA O   1 ? 
ATOM   896  C  CB  . ARG   A 1 111 ? 2.168   32.800 20.964 1.000 16.851  0 112 ARG   AAA CB  1 ? 
ATOM   897  C  CG  . ARG   A 1 111 ? 2.110   34.132 21.663 1.000 20.516  0 112 ARG   AAA CG  1 ? 
ATOM   898  C  CD  . ARG   A 1 111 ? 2.647   33.776 23.091 1.000 29.741  0 112 ARG   AAA CD  1 ? 
ATOM   899  N  NE  . ARG   A 1 111 ? 4.103   33.523 23.083 1.000 28.683  0 112 ARG   AAA NE  1 ? 
ATOM   900  C  CZ  . ARG   A 1 111 ? 4.873   32.457 23.507 1.000 30.648  0 112 ARG   AAA CZ  1 ? 
ATOM   901  N  NH1 . ARG   A 1 111 ? 4.383   31.360 24.103 1.000 32.660  0 112 ARG   AAA NH1 1 ? 
ATOM   902  N  NH2 . ARG   A 1 111 ? 6.194   32.562 23.357 1.000 30.963  0 112 ARG   AAA NH2 1 ? 
ATOM   903  N  N   . ASN   A 1 112 ? 3.208   33.147 17.998 1.000 11.941  0 113 ASN   AAA N   1 ? 
ATOM   904  C  CA  . ASN   A 1 112 ? 4.031   33.994 17.144 1.000 12.918  0 113 ASN   AAA CA  1 ? 
ATOM   905  C  C   . ASN   A 1 112 ? 3.563   33.994 15.696 1.000 12.943  0 113 ASN   AAA C   1 ? 
ATOM   906  O  O   . ASN   A 1 112 ? 3.950   34.934 14.981 1.000 14.498  0 113 ASN   AAA O   1 ? 
ATOM   907  C  CB  . ASN   A 1 112 ? 5.470   33.567 17.233 1.000 13.272  0 113 ASN   AAA CB  1 ? 
ATOM   908  C  CG  . ASN   A 1 112 ? 6.082   33.927 18.555 1.000 14.000  0 113 ASN   AAA CG  1 ? 
ATOM   909  O  OD1 . ASN   A 1 112 ? 5.698   34.930 19.161 1.000 16.712  0 113 ASN   AAA OD1 1 ? 
ATOM   910  N  ND2 . ASN   A 1 112 ? 7.034   33.141 19.020 1.000 14.027  0 113 ASN   AAA ND2 1 ? 
ATOM   911  N  N   . ARG   A 1 113 ? 2.811   33.003 15.259 1.000 12.627  0 114 ARG   AAA N   1 ? 
ATOM   912  C  CA  . ARG   A 1 113 ? 2.524   32.842 13.816 1.000 12.882  0 114 ARG   AAA CA  1 ? 
ATOM   913  C  C   . ARG   A 1 113 ? 1.060   32.718 13.472 1.000 12.707  0 114 ARG   AAA C   1 ? 
ATOM   914  O  O   . ARG   A 1 113 ? 0.685   32.851 12.299 1.000 15.560  0 114 ARG   AAA O   1 ? 
ATOM   915  C  CB  . ARG   A 1 113 ? 3.301   31.692 13.243 1.000 12.843  0 114 ARG   AAA CB  1 ? 
ATOM   916  C  CG  . ARG   A 1 113 ? 4.797   31.813 13.567 1.000 13.072  0 114 ARG   AAA CG  1 ? 
ATOM   917  C  CD  . ARG   A 1 113 ? 5.627   30.661 13.032 1.000 14.226  0 114 ARG   AAA CD  1 ? 
ATOM   918  N  NE  . ARG   A 1 113 ? 5.716   30.733 11.615 1.000 13.132  0 114 ARG   AAA NE  1 ? 
ATOM   919  C  CZ  . ARG   A 1 113 ? 6.457   29.879 10.928 1.000 13.308  0 114 ARG   AAA CZ  1 ? 
ATOM   920  N  NH1 . ARG   A 1 113 ? 7.101   28.901 11.577 1.000 13.973  0 114 ARG   AAA NH1 1 ? 
ATOM   921  N  NH2 . ARG   A 1 113 ? 6.554   30.016 9.627  1.000 14.495  0 114 ARG   AAA NH2 1 ? 
ATOM   922  N  N   . CYS   A 1 114 ? 0.202   32.455 14.440 1.000 11.159  0 115 CYS   AAA N   1 ? 
ATOM   923  C  CA  . CYS   A 1 114 ? -1.225  32.220 14.177 1.000 11.126  0 115 CYS   AAA CA  1 ? 
ATOM   924  C  C   . CYS   A 1 114 ? -2.099  33.266 14.894 1.000 11.498  0 115 CYS   AAA C   1 ? 
ATOM   925  O  O   . CYS   A 1 114 ? -3.085  33.727 14.311 1.000 12.605  0 115 CYS   AAA O   1 ? 
ATOM   926  C  CB  . CYS   A 1 114 ? -1.641  30.828 14.629 1.000 10.953  0 115 CYS   AAA CB  1 ? 
ATOM   927  S  SG  . CYS   A 1 114 ? -0.693  29.498 13.840 1.000 11.224  0 115 CYS   AAA SG  1 ? 
ATOM   928  N  N   . LYS   A 1 115 ? -1.807  33.538 16.148 1.000 11.597  0 116 LYS   AAA N   1 ? 
ATOM   929  C  CA  . LYS   A 1 115 ? -2.593  34.434 16.976 1.000 11.949  0 116 LYS   AAA CA  1 ? 
ATOM   930  C  C   . LYS   A 1 115 ? -2.755  35.760 16.243 1.000 13.373  0 116 LYS   AAA C   1 ? 
ATOM   931  O  O   . LYS   A 1 115 ? -1.768  36.359 15.819 1.000 14.670  0 116 LYS   AAA O   1 ? 
ATOM   932  C  CB  . LYS   A 1 115 ? -1.861  34.598 18.303 1.000 12.365  0 116 LYS   AAA CB  1 ? 
ATOM   933  C  CG  . LYS   A 1 115 ? -2.567  35.504 19.295 1.000 13.091  0 116 LYS   AAA CG  1 ? 
ATOM   934  C  CD  . LYS   A 1 115 ? -1.763  35.606 20.580 1.000 13.282  0 116 LYS   AAA CD  1 ? 
ATOM   935  C  CE  . LYS   A 1 115 ? -2.514  36.263 21.703 1.000 14.557  0 116 LYS   AAA CE  1 ? 
ATOM   936  N  NZ  . LYS   A 1 115 ? -1.712  36.299 22.947 1.000 14.412  0 116 LYS   AAA NZ  1 ? 
ATOM   937  N  N   . GLY   A 1 116 ? -3.980  36.221 16.126 1.000 17.907  0 117 GLY   AAA N   1 ? 
ATOM   938  C  CA  . GLY   A 1 116 ? -4.242  37.516 15.501 1.000 21.713  0 117 GLY   AAA CA  1 ? 
ATOM   939  C  C   . GLY   A 1 116 ? -4.345  37.483 14.014 1.000 22.115  0 117 GLY   AAA C   1 ? 
ATOM   940  O  O   . GLY   A 1 116 ? -4.719  38.531 13.455 1.000 31.515  0 117 GLY   AAA O   1 ? 
ATOM   941  N  N   . THR   A 1 117 ? -4.084  36.373 13.367 1.000 16.783  0 118 THR   AAA N   1 ? 
ATOM   942  C  CA  . THR   A 1 117 ? -4.088  36.282 11.926 1.000 16.940  0 118 THR   AAA CA  1 ? 
ATOM   943  C  C   . THR   A 1 117 ? -5.455  35.737 11.456 1.000 17.188  0 118 THR   AAA C   1 ? 
ATOM   944  O  O   . THR   A 1 117 ? -6.256  35.306 12.274 1.000 18.082  0 118 THR   AAA O   1 ? 
ATOM   945  C  CB  . THR   A 1 117 ? -2.923  35.430 11.441 1.000 17.685  0 118 THR   AAA CB  1 ? 
ATOM   946  O  OG1 . THR   A 1 117 ? -3.229  34.056 11.649 1.000 15.845  0 118 THR   AAA OG1 1 ? 
ATOM   947  C  CG2 . THR   A 1 117 ? -1.581  35.820 12.011 1.000 18.231  0 118 THR   AAA CG2 1 ? 
ATOM   948  N  N   . ASP   A 1 118 ? -5.656  35.718 10.149 1.000 20.719  0 119 ASP   AAA N   1 ? 
ATOM   949  C  CA  . ASP   A 1 118 ? -6.881  35.155 9.549  1.000 21.329  0 119 ASP   AAA CA  1 ? 
ATOM   950  C  C   . ASP   A 1 118 ? -6.838  33.630 9.539  1.000 19.182  0 119 ASP   AAA C   1 ? 
ATOM   951  O  O   . ASP   A 1 118 ? -6.524  33.012 8.512  1.000 22.368  0 119 ASP   AAA O   1 ? 
ATOM   952  C  CB  . ASP   A 1 118 ? -7.121  35.677 8.128  1.000 27.252  0 119 ASP   AAA CB  1 ? 
ATOM   953  C  CG  . ASP   A 1 118 ? -8.377  35.110 7.470  1.000 39.186  0 119 ASP   AAA CG  1 ? 
ATOM   954  O  OD1 . ASP   A 1 118 ? -9.227  34.523 8.209  1.000 41.387  0 119 ASP   AAA OD1 1 ? 
ATOM   955  O  OD2 . ASP   A 1 118 ? -8.509  35.278 6.257  1.000 61.032  0 119 ASP   AAA OD2 1 ? 
ATOM   956  N  N   . VAL   A 1 119 ? -7.049  33.026 10.690 1.000 18.249  0 120 VAL   AAA N   1 ? 
ATOM   957  C  CA  . VAL   A 1 119 ? -6.803  31.587 10.819 1.000 17.600  0 120 VAL   AAA CA  1 ? 
ATOM   958  C  C   . VAL   A 1 119 ? -7.850  30.801 10.049 1.000 17.142  0 120 VAL   AAA C   1 ? 
ATOM   959  O  O   . VAL   A 1 119 ? -7.589  29.626 9.742  1.000 17.367  0 120 VAL   AAA O   1 ? 
ATOM   960  C  CB  . VAL   A 1 119 ? -6.668  31.122 12.270 1.000 18.581  0 120 VAL   AAA CB  1 ? 
ATOM   961  C  CG1 . VAL   A 1 119 ? -5.454  31.662 12.961 1.000 18.394  0 120 VAL   AAA CG1 1 ? 
ATOM   962  C  CG2 . VAL   A 1 119 ? -7.908  31.432 13.044 1.000 19.689  0 120 VAL   AAA CG2 1 ? 
ATOM   963  N  N   . GLN   A 1 120 ? -8.990  31.380 9.740  1.000 19.366  0 121 GLN   AAA N   1 ? 
ATOM   964  C  CA  . GLN   A 1 120 ? -9.991  30.636 8.961  1.000 20.855  0 121 GLN   AAA CA  1 ? 
ATOM   965  C  C   . GLN   A 1 120 ? -9.481  30.240 7.572  1.000 19.348  0 121 GLN   AAA C   1 ? 
ATOM   966  O  O   . GLN   A 1 120 ? -9.960  29.270 6.991  1.000 19.793  0 121 GLN   AAA O   1 ? 
ATOM   967  C  CB  . GLN   A 1 120 ? -11.259 31.477 8.785  1.000 29.749  0 121 GLN   AAA CB  1 ? 
ATOM   968  C  CG  . GLN   A 1 120 ? -12.404 30.754 8.090  1.000 38.338  0 121 GLN   AAA CG  1 ? 
ATOM   969  C  CD  . GLN   A 1 120 ? -12.233 30.596 6.591  1.000 51.308  0 121 GLN   AAA CD  1 ? 
ATOM   970  O  OE1 . GLN   A 1 120 ? -11.663 31.448 5.908  1.000 65.588  0 121 GLN   AAA OE1 1 ? 
ATOM   971  N  NE2 . GLN   A 1 120 ? -12.749 29.500 6.057  1.000 47.499  0 121 GLN   AAA NE2 1 ? 
ATOM   972  N  N   . ALA   A 1 121 ? -8.472  30.927 7.055  1.000 18.291  0 122 ALA   AAA N   1 ? 
ATOM   973  C  CA  . ALA   A 1 121 ? -7.838  30.548 5.775  1.000 18.691  0 122 ALA   AAA CA  1 ? 
ATOM   974  C  C   . ALA   A 1 121 ? -7.371  29.101 5.821  1.000 16.630  0 122 ALA   AAA C   1 ? 
ATOM   975  O  O   . ALA   A 1 121 ? -7.351  28.456 4.816  1.000 18.873  0 122 ALA   AAA O   1 ? 
ATOM   976  C  CB  . ALA   A 1 121 ? -6.700  31.450 5.420  1.000 23.311  0 122 ALA   AAA CB  1 ? 
ATOM   977  N  N   . TRP   A 1 122 ? -6.979  28.612 7.010  1.000 15.966  0 123 TRP   AAA N   1 ? 
ATOM   978  C  CA  . TRP   A 1 122 ? -6.431  27.259 7.129  1.000 15.609  0 123 TRP   AAA CA  1 ? 
ATOM   979  C  C   . TRP   A 1 122 ? -7.464  26.176 6.841  1.000 15.988  0 123 TRP   AAA C   1 ? 
ATOM   980  O  O   . TRP   A 1 122 ? -7.061  25.043 6.610  1.000 17.575  0 123 TRP   AAA O   1 ? 
ATOM   981  C  CB  . TRP   A 1 122 ? -5.794  27.073 8.499  1.000 14.696  0 123 TRP   AAA CB  1 ? 
ATOM   982  C  CG  . TRP   A 1 122 ? -4.540  27.855 8.609  1.000 15.300  0 123 TRP   AAA CG  1 ? 
ATOM   983  C  CD1 . TRP   A 1 122 ? -4.416  29.086 9.150  1.000 16.326  0 123 TRP   AAA CD1 1 ? 
ATOM   984  C  CD2 . TRP   A 1 122 ? -3.275  27.496 8.065  1.000 15.250  0 123 TRP   AAA CD2 1 ? 
ATOM   985  N  NE1 . TRP   A 1 122 ? -3.139  29.542 8.982  1.000 17.193  0 123 TRP   AAA NE1 1 ? 
ATOM   986  C  CE2 . TRP   A 1 122 ? -2.408  28.604 8.340  1.000 16.105  0 123 TRP   AAA CE2 1 ? 
ATOM   987  C  CE3 . TRP   A 1 122 ? -2.799  26.372 7.385  1.000 17.608  0 123 TRP   AAA CE3 1 ? 
ATOM   988  C  CZ2 . TRP   A 1 122 ? -1.087  28.584 7.972  1.000 19.796  0 123 TRP   AAA CZ2 1 ? 
ATOM   989  C  CZ3 . TRP   A 1 122 ? -1.477  26.362 7.026  1.000 22.219  0 123 TRP   AAA CZ3 1 ? 
ATOM   990  C  CH2 . TRP   A 1 122 ? -0.635  27.466 7.313  1.000 21.365  0 123 TRP   AAA CH2 1 ? 
ATOM   991  N  N   . ILE   A 1 123 ? -8.752  26.498 6.899  1.000 16.113  0 124 ILE   AAA N   1 ? 
ATOM   992  C  CA  . ILE   A 1 123 ? -9.804  25.496 6.655  1.000 17.325  0 124 ILE   AAA CA  1 ? 
ATOM   993  C  C   . ILE   A 1 123 ? -10.564 25.792 5.371  1.000 17.292  0 124 ILE   AAA C   1 ? 
ATOM   994  O  O   . ILE   A 1 123 ? -11.484 25.068 5.035  1.000 18.588  0 124 ILE   AAA O   1 ? 
ATOM   995  C  CB  . ILE   A 1 123 ? -10.704 25.287 7.886  1.000 18.236  0 124 ILE   AAA CB  1 ? 
ATOM   996  C  CG1 . ILE   A 1 123 ? -11.568 26.494 8.223  1.000 23.489  0 124 ILE   AAA CG1 1 ? 
ATOM   997  C  CG2 . ILE   A 1 123 ? -9.846  24.772 9.072  1.000 20.283  0 124 ILE   AAA CG2 1 ? 
ATOM   998  C  CD1 . ILE   A 1 123 ? -12.799 26.143 9.025  1.000 27.844  0 124 ILE   AAA CD1 1 ? 
ATOM   999  N  N   . ARG   A 1 124 ? -10.101 26.756 4.597  1.000 19.743  0 125 ARG   AAA N   1 ? 
ATOM   1000 C  CA  . ARG   A 1 124 ? -10.852 27.171 3.360  1.000 22.730  0 125 ARG   AAA CA  1 ? 
ATOM   1001 C  C   . ARG   A 1 124 ? -10.773 25.987 2.427  1.000 23.357  0 125 ARG   AAA C   1 ? 
ATOM   1002 O  O   . ARG   A 1 124 ? -9.716  25.381 2.223  1.000 26.565  0 125 ARG   AAA O   1 ? 
ATOM   1003 C  CB  . ARG   A 1 124 ? -10.256 28.467 2.800  1.000 45.663  0 125 ARG   AAA CB  1 ? 
ATOM   1004 C  CG  . ARG   A 1 124 ? -11.002 29.065 1.616  1.000 55.063  0 125 ARG   AAA CG  1 ? 
ATOM   1005 C  CD  . ARG   A 1 124 ? -10.683 30.538 1.407  1.000 88.620  0 125 ARG   AAA CD  1 ? 
ATOM   1006 N  NE  . ARG   A 1 124 ? -9.251  30.815 1.286  1.000 92.856  0 125 ARG   AAA NE  1 ? 
ATOM   1007 C  CZ  . ARG   A 1 124 ? -8.572  31.723 1.996  1.000 92.571  0 125 ARG   AAA CZ  1 ? 
ATOM   1008 N  NH1 . ARG   A 1 124 ? -9.179  32.454 2.933  1.000 88.675  0 125 ARG   AAA NH1 1 ? 
ATOM   1009 N  NH2 . ARG   A 1 124 ? -7.277  31.890 1.772  1.000 96.118  0 125 ARG   AAA NH2 1 ? 
ATOM   1010 N  N   . GLY   A 1 125 ? -11.901 25.708 1.773  1.000 24.499  0 126 GLY   AAA N   1 ? 
ATOM   1011 C  CA  . GLY   A 1 125 ? -11.927 24.632 0.762  1.000 27.221  0 126 GLY   AAA CA  1 ? 
ATOM   1012 C  C   . GLY   A 1 125 ? -12.058 23.242 1.339  1.000 23.845  0 126 GLY   AAA C   1 ? 
ATOM   1013 O  O   . GLY   A 1 125 ? -12.186 22.277 0.569  1.000 32.076  0 126 GLY   AAA O   1 ? 
ATOM   1014 N  N   . CYS   A 1 126 ? -12.079 23.079 2.644  1.000 20.314  0 127 CYS   AAA N   1 ? 
ATOM   1015 C  CA  . CYS   A 1 126 ? -12.065 21.711 3.198  1.000 24.639  0 127 CYS   AAA CA  1 ? 
ATOM   1016 C  C   . CYS   A 1 126 ? -13.503 21.230 3.357  1.000 21.245  0 127 CYS   AAA C   1 ? 
ATOM   1017 O  O   . CYS   A 1 126 ? -14.334 21.966 3.862  1.000 20.751  0 127 CYS   AAA O   1 ? 
ATOM   1018 C  CB  . CYS   A 1 126 ? -11.362 21.715 4.541  1.000 20.482  0 127 CYS   AAA CB  1 ? 
ATOM   1019 S  SG  . CYS   A 1 126 ? -9.665  22.328 4.491  1.000 19.418  0 127 CYS   AAA SG  1 ? 
ATOM   1020 N  N   . ARG   A 1 127 ? -13.710 19.980 3.030  1.000 24.505  0 128 ARG   AAA N   1 ? 
ATOM   1021 C  CA  . ARG   A 1 127 ? -14.925 19.250 3.469  1.000 54.204  0 128 ARG   AAA CA  1 ? 
ATOM   1022 C  C   . ARG   A 1 127 ? -14.352 18.569 4.705  1.000 65.127  0 128 ARG   AAA C   1 ? 
ATOM   1023 O  O   . ARG   A 1 127 ? -13.118 18.412 4.727  1.000 95.657  0 128 ARG   AAA O   1 ? 
ATOM   1024 C  CB  . ARG   A 1 127 ? -15.350 17.932 2.802  1.000 41.206  0 128 ARG   AAA CB  1 ? 
ATOM   1025 C  CG  . ARG   A 1 127 ? -15.258 17.979 1.290  1.000 33.852  0 128 ARG   AAA CG  1 ? 
ATOM   1026 C  CD  . ARG   A 1 127 ? -16.071 16.805 0.759  1.000 31.395  0 128 ARG   AAA CD  1 ? 
ATOM   1027 N  NE  . ARG   A 1 127 ? -15.918 16.899 -0.665 1.000 34.983  0 128 ARG   AAA NE  1 ? 
ATOM   1028 C  CZ  . ARG   A 1 127 ? -14.943 16.339 -1.353 1.000 33.226  0 128 ARG   AAA CZ  1 ? 
ATOM   1029 N  NH1 . ARG   A 1 127 ? -14.052 15.560 -0.759 1.000 37.761  0 128 ARG   AAA NH1 1 ? 
ATOM   1030 N  NH2 . ARG   A 1 127 ? -14.914 16.510 -2.658 1.000 43.776  0 128 ARG   AAA NH2 1 ? 
ATOM   1031 N  N   . LEU   A 1 128 ? -15.186 18.731 5.733  1.000 85.676  0 129 LEU   AAA N   1 ? 
ATOM   1032 C  CA  . LEU   A 1 128 ? -14.668 18.520 7.160  1.000 71.201  0 129 LEU   AAA CA  1 ? 
ATOM   1033 C  C   . LEU   A 1 128 ? -15.377 17.239 7.705  1.000 105.567 0 129 LEU   AAA C   1 ? 
ATOM   1034 O  O   . LEU   A 1 128 ? -15.286 16.312 6.862  1.000 75.853  0 129 LEU   AAA O   1 ? 
ATOM   1035 C  CB  . LEU   A 1 128 ? -15.062 19.941 7.824  1.000 57.006  0 129 LEU   AAA CB  1 ? 
ATOM   1036 C  CG  . LEU   A 1 128 ? -14.103 21.095 7.575  1.000 64.249  0 129 LEU   AAA CG  1 ? 
ATOM   1037 C  CD1 . LEU   A 1 128 ? -14.563 22.281 8.409  1.000 46.056  0 129 LEU   AAA CD1 1 ? 
ATOM   1038 C  CD2 . LEU   A 1 128 ? -12.664 20.741 7.924  1.000 48.237  0 129 LEU   AAA CD2 1 ? 
ATOM   1039 O  OXT . LEU   A 1 128 ? -16.096 17.240 8.773  1.000 109.128 0 129 LEU   AAA OXT 1 ? 
HETATM 1040 C  C   . A1IE3 B 2 .   ? 1.951   11.613 8.873  1.000 12.533  0 201 A1IE3 AAA C   1 ? 
HETATM 1041 N  N   . A1IE3 B 2 .   ? 2.823   9.776  10.180 1.000 14.069  0 201 A1IE3 AAA N   1 ? 
HETATM 1042 O  O   . A1IE3 B 2 .   ? 1.950   12.406 9.805  1.000 12.757  0 201 A1IE3 AAA O   1 ? 
HETATM 1043 C  CA  . A1IE3 B 2 .   ? 1.852   10.117 9.110  1.000 14.761  0 201 A1IE3 AAA CA  1 ? 
HETATM 1044 C  CB  . A1IE3 B 2 .   ? 0.455   9.738  9.580  1.000 16.007  0 201 A1IE3 AAA CB  1 ? 
HETATM 1045 C  CG  . A1IE3 B 2 .   ? -0.674  10.102 8.657  1.000 17.261  0 201 A1IE3 AAA CG  1 ? 
HETATM 1046 C  CD  . A1IE3 B 2 .   ? -1.987  9.477  9.195  1.000 18.436  0 201 A1IE3 AAA CD  1 ? 
HETATM 1047 C  CE  . A1IE3 B 2 .   ? -3.250  9.750  8.436  1.000 20.803  0 201 A1IE3 AAA CE  1 ? 
HETATM 1048 N  NZ  . A1IE3 B 2 .   ? -4.399  9.131  9.046  1.000 21.852  0 201 A1IE3 AAA NZ  1 ? 
HETATM 1049 C  C1  . A1IE3 B 2 .   ? -5.424  8.545  8.450  0.600 16.302  0 201 A1IE3 AAA C1  1 ? 
HETATM 1050 C  C2  . A1IE3 B 2 .   ? -5.498  8.447  7.008  0.600 15.444  0 201 A1IE3 AAA C2  1 ? 
HETATM 1051 C  C3  . A1IE3 B 2 .   ? -6.691  7.904  6.485  0.600 14.104  0 201 A1IE3 AAA C3  1 ? 
HETATM 1052 C  C4  . A1IE3 B 2 .   ? -6.903  7.852  5.081  0.600 14.887  0 201 A1IE3 AAA C4  1 ? 
HETATM 1053 O  O5  . A1IE3 B 2 .   ? -6.096  8.421  4.160  0.600 16.642  0 201 A1IE3 AAA O5  1 ? 
HETATM 1054 O  O3  . A1IE3 B 2 .   ? -7.730  7.480  7.269  0.600 13.644  0 201 A1IE3 AAA O3  1 ? 
HETATM 1055 O  O4  . A1IE3 B 2 .   ? -7.962  7.198  4.704  0.600 14.494  0 201 A1IE3 AAA O4  1 ? 
HETATM 1056 V  V1  . A1IE3 B 2 .   ? -9.364  6.731  6.133  0.600 13.474  0 201 A1IE3 AAA V1  1 ? 
HETATM 1057 O  O6  . A1IE3 B 2 .   ? -10.407 6.022  5.095  0.600 12.923  0 201 A1IE3 AAA O6  1 ? 
HETATM 1058 O  O7  . A1IE3 B 2 .   ? -8.539  4.969  6.721  0.600 14.574  0 201 A1IE3 AAA O7  1 ? 
HETATM 1059 O  O8  . A1IE3 B 2 .   ? -10.329 6.765  7.826  0.600 13.568  0 201 A1IE3 AAA O8  1 ? 
HETATM 1060 O  O9  . A1IE3 B 2 .   ? -10.040 8.611  5.983  0.600 14.528  0 201 A1IE3 AAA O9  1 ? 
HETATM 1061 C  C8  . A1IE3 B 2 .   ? -10.728 7.984  8.139  0.600 13.888  0 201 A1IE3 AAA C8  1 ? 
HETATM 1062 C  C9  . A1IE3 B 2 .   ? -10.610 8.938  7.083  0.600 14.752  0 201 A1IE3 AAA C9  1 ? 
HETATM 1063 O  O15 . A1IE3 B 2 .   ? -11.169 10.187 7.270  0.600 15.320  0 201 A1IE3 AAA O15 1 ? 
HETATM 1064 C  C12 . A1IE3 B 2 .   ? -11.273 8.292  9.389  0.600 17.407  0 201 A1IE3 AAA C12 1 ? 
HETATM 1065 C  C13 . A1IE3 B 2 .   ? -11.060 7.403  10.517 0.600 17.087  0 201 A1IE3 AAA C13 1 ? 
HETATM 1066 V  V2  . A1IE3 B 2 .   ? -6.071  8.401  2.285  0.600 17.317  0 201 A1IE3 AAA V2  1 ? 
HETATM 1067 O  O11 . A1IE3 B 2 .   ? -5.664  8.250  0.427  0.600 21.400  0 201 A1IE3 AAA O11 1 ? 
HETATM 1068 O  O12 . A1IE3 B 2 .   ? -4.132  8.069  2.593  0.600 21.506  0 201 A1IE3 AAA O12 1 ? 
HETATM 1069 O  O13 . A1IE3 B 2 .   ? -7.742  8.772  2.083  0.600 17.750  0 201 A1IE3 AAA O13 1 ? 
HETATM 1070 O  O14 . A1IE3 B 2 .   ? -5.417  10.208 2.354  0.600 23.153  0 201 A1IE3 AAA O14 1 ? 
HETATM 1071 O  O16 . A1IE3 B 2 .   ? -11.314 7.697  11.766 0.600 18.551  0 201 A1IE3 AAA O16 1 ? 
HETATM 1072 V  V5  . VVB   C 3 .   ? 10.219  23.234 21.998 0.300 27.470  0 202 VVB   AAA V5  1 ? 
HETATM 1073 O  O12 . VVB   C 3 .   ? 11.305  22.781 20.433 0.300 19.638  0 202 VVB   AAA O12 1 ? 
HETATM 1074 O  O13 . VVB   C 3 .   ? 9.220   23.690 23.346 0.300 18.764  0 202 VVB   AAA O13 1 ? 
HETATM 1075 V  V5  . VVB   D 3 .   ? 11.493  23.648 28.985 0.600 33.435  0 203 VVB   AAA V5  1 ? 
HETATM 1076 O  O12 . VVB   D 3 .   ? 11.710  24.507 30.697 0.600 33.287  0 203 VVB   AAA O12 1 ? 
HETATM 1077 O  O13 . VVB   D 3 .   ? 10.811  22.093 29.712 0.600 39.159  0 203 VVB   AAA O13 1 ? 
HETATM 1078 V  V1  . A1IE4 E 4 .   ? 11.490  10.423 33.743 0.500 22.865  0 204 A1IE4 AAA V1  1 ? 
HETATM 1079 O  O1  . A1IE4 E 4 .   ? 13.146  10.130 33.476 0.500 29.583  0 204 A1IE4 AAA O1  1 ? 
HETATM 1080 O  O2  . A1IE4 E 4 .   ? 11.304  11.418 32.135 1.000 21.029  0 204 A1IE4 AAA O2  1 ? 
HETATM 1081 O  O3  . A1IE4 E 4 .   ? 11.621  9.557  35.439 0.500 29.288  0 204 A1IE4 AAA O3  1 ? 
HETATM 1082 O  O4  . A1IE4 E 4 .   ? 11.023  8.722  33.007 0.500 27.397  0 204 A1IE4 AAA O4  1 ? 
HETATM 1083 O  O5  . A1IE4 E 4 .   ? 11.900  11.975 34.758 0.500 25.663  0 204 A1IE4 AAA O5  1 ? 
HETATM 1084 O  O6  . A1IE4 E 4 .   ? 9.604   10.775 33.926 0.500 24.241  0 204 A1IE4 AAA O6  1 ? 
HETATM 1085 CL CL  . CL    F 5 .   ? 7.663   30.756 16.753 0.850 15.628  0 205 CL    AAA CL  1 ? 
HETATM 1086 CL CL  . CL    G 5 .   ? -11.248 28.850 11.827 0.800 26.102  0 206 CL    AAA CL  1 ? 
HETATM 1087 CL CL  . CL    H 5 .   ? -10.697 15.095 0.104  0.700 29.784  0 207 CL    AAA CL  1 ? 
HETATM 1088 CL CL  A CL    I 5 .   ? -5.279  14.941 0.417  0.500 26.494  0 208 CL    AAA CL  1 ? 
HETATM 1089 NA NA  . NA    J 6 .   ? 7.711   14.019 31.472 0.800 15.596  0 209 NA    AAA NA  1 ? 
HETATM 1090 O  O   . HOH   K 7 .   ? -11.654 18.187 5.291  0.500 18.449  0 301 HOH   AAA O   1 ? 
HETATM 1091 O  O   . HOH   K 7 .   ? -15.564 15.565 9.301  0.250 13.866  0 302 HOH   AAA O   1 ? 
HETATM 1092 O  O   . HOH   K 7 .   ? -15.903 14.600 8.104  1.000 35.993  0 303 HOH   AAA O   1 ? 
HETATM 1093 O  O   . HOH   K 7 .   ? -14.356 26.440 13.359 1.000 42.655  0 304 HOH   AAA O   1 ? 
HETATM 1094 O  O   . HOH   K 7 .   ? -15.637 24.783 11.918 1.000 33.807  0 305 HOH   AAA O   1 ? 
HETATM 1095 O  O   . HOH   K 7 .   ? 0.126   25.913 29.510 1.000 37.861  0 306 HOH   AAA O   1 ? 
HETATM 1096 O  O   . HOH   K 7 .   ? -9.759  28.150 30.142 1.000 51.694  0 307 HOH   AAA O   1 ? 
HETATM 1097 O  O   . HOH   K 7 .   ? -14.782 28.652 19.029 1.000 41.403  0 308 HOH   AAA O   1 ? 
HETATM 1098 O  O   . HOH   K 7 .   ? -2.220  11.696 5.132  1.000 52.728  0 309 HOH   AAA O   1 ? 
HETATM 1099 O  O   . HOH   K 7 .   ? 7.692   11.976 32.891 1.000 22.895  0 310 HOH   AAA O   1 ? 
HETATM 1100 O  O   . HOH   K 7 .   ? -14.069 16.828 23.856 1.000 55.044  0 311 HOH   AAA O   1 ? 
HETATM 1101 O  O   . HOH   K 7 .   ? -2.189  26.582 28.218 1.000 22.449  0 312 HOH   AAA O   1 ? 
HETATM 1102 O  O   . HOH   K 7 .   ? 2.730   13.570 36.639 1.000 31.457  0 313 HOH   AAA O   1 ? 
HETATM 1103 O  O   . HOH   K 7 .   ? 18.070  14.982 21.756 1.000 42.849  0 314 HOH   AAA O   1 ? 
HETATM 1104 O  O   . HOH   K 7 .   ? -1.450  15.446 38.698 1.000 46.144  0 315 HOH   AAA O   1 ? 
HETATM 1105 O  O   . HOH   K 7 .   ? -3.483  11.880 2.154  1.000 37.964  0 316 HOH   AAA O   1 ? 
HETATM 1106 O  O   . HOH   K 7 .   ? 9.532   12.539 30.634 1.000 17.393  0 317 HOH   AAA O   1 ? 
HETATM 1107 O  O   A HOH   K 7 .   ? -6.656  27.925 29.350 0.500 15.693  0 318 HOH   AAA O   1 ? 
HETATM 1108 O  O   B HOH   K 7 .   ? -7.854  28.357 28.481 0.500 43.971  0 318 HOH   AAA O   1 ? 
HETATM 1109 O  O   . HOH   K 7 .   ? 5.293   35.553 21.962 1.000 33.478  0 319 HOH   AAA O   1 ? 
HETATM 1110 O  O   . HOH   K 7 .   ? 11.651  6.170  33.158 1.000 40.829  0 320 HOH   AAA O   1 ? 
HETATM 1111 O  O   . HOH   K 7 .   ? 7.477   24.167 19.673 1.000 20.429  0 321 HOH   AAA O   1 ? 
HETATM 1112 O  O   . HOH   K 7 .   ? -1.885  4.610  18.242 1.000 46.507  0 322 HOH   AAA O   1 ? 
HETATM 1113 O  O   A HOH   K 7 .   ? 0.804   13.793 16.922 0.500 9.399   0 323 HOH   AAA O   1 ? 
HETATM 1114 O  O   B HOH   K 7 .   ? 1.560   13.216 16.419 0.500 17.195  0 323 HOH   AAA O   1 ? 
HETATM 1115 O  O   . HOH   K 7 .   ? 12.677  12.676 37.208 0.500 44.668  0 324 HOH   AAA O   1 ? 
HETATM 1116 O  O   . HOH   K 7 .   ? -15.551 20.314 21.200 1.000 45.937  0 325 HOH   AAA O   1 ? 
HETATM 1117 O  O   . HOH   K 7 .   ? 1.599   37.368 18.793 1.000 37.377  0 326 HOH   AAA O   1 ? 
HETATM 1118 O  O   . HOH   K 7 .   ? 13.717  14.606 26.352 1.000 13.280  0 327 HOH   AAA O   1 ? 
HETATM 1119 O  O   . HOH   K 7 .   ? 14.503  24.688 26.499 1.000 37.731  0 328 HOH   AAA O   1 ? 
HETATM 1120 O  O   . HOH   K 7 .   ? -0.703  11.697 16.463 1.000 14.333  0 329 HOH   AAA O   1 ? 
HETATM 1121 O  O   . HOH   K 7 .   ? -4.075  33.149 7.354  1.000 30.752  0 330 HOH   AAA O   1 ? 
HETATM 1122 O  O   . HOH   K 7 .   ? 7.389   24.492 11.126 1.000 24.911  0 331 HOH   AAA O   1 ? 
HETATM 1123 O  O   B HOH   K 7 .   ? 5.968   26.514 19.760 1.000 28.509  0 332 HOH   AAA O   1 ? 
HETATM 1124 O  O   . HOH   K 7 .   ? -5.871  4.444  6.626  1.000 27.713  0 333 HOH   AAA O   1 ? 
HETATM 1125 O  O   . HOH   K 7 .   ? -9.983  12.817 20.905 1.000 38.056  0 334 HOH   AAA O   1 ? 
HETATM 1126 O  O   . HOH   K 7 .   ? -8.458  15.521 27.551 1.000 38.839  0 335 HOH   AAA O   1 ? 
HETATM 1127 O  O   . HOH   K 7 .   ? 13.032  11.142 22.562 1.000 11.389  0 336 HOH   AAA O   1 ? 
HETATM 1128 O  O   . HOH   K 7 .   ? 2.717   7.103  11.046 1.000 22.479  0 337 HOH   AAA O   1 ? 
HETATM 1129 O  O   . HOH   K 7 .   ? 14.295  14.295 18.605 0.500 16.130  0 338 HOH   AAA O   1 ? 
HETATM 1130 O  O   . HOH   K 7 .   ? 5.604   17.560 41.483 1.000 42.873  0 339 HOH   AAA O   1 ? 
HETATM 1131 O  O   . HOH   K 7 .   ? 5.283   10.689 9.204  1.000 12.805  0 340 HOH   AAA O   1 ? 
HETATM 1132 O  O   . HOH   K 7 .   ? 4.339   37.331 19.275 1.000 35.506  0 341 HOH   AAA O   1 ? 
HETATM 1133 O  O   . HOH   K 7 .   ? 9.073   22.240 18.522 1.000 17.263  0 342 HOH   AAA O   1 ? 
HETATM 1134 O  O   . HOH   K 7 .   ? -2.742  32.339 9.537  1.000 19.444  0 343 HOH   AAA O   1 ? 
HETATM 1135 O  O   . HOH   K 7 .   ? -7.064  35.227 14.919 1.000 26.702  0 344 HOH   AAA O   1 ? 
HETATM 1136 O  O   . HOH   K 7 .   ? 7.573   25.693 15.472 1.000 19.556  0 345 HOH   AAA O   1 ? 
HETATM 1137 O  O   . HOH   K 7 .   ? 4.055   5.890  18.136 1.000 22.202  0 346 HOH   AAA O   1 ? 
HETATM 1138 O  O   . HOH   K 7 .   ? -11.788 17.929 2.323  1.000 31.927  0 347 HOH   AAA O   1 ? 
HETATM 1139 O  O   . HOH   K 7 .   ? -14.816 19.480 16.875 1.000 22.225  0 348 HOH   AAA O   1 ? 
HETATM 1140 O  O   . HOH   K 7 .   ? 8.815   20.372 13.746 1.000 23.166  0 349 HOH   AAA O   1 ? 
HETATM 1141 O  O   . HOH   K 7 .   ? -1.093  38.884 14.814 1.000 31.935  0 350 HOH   AAA O   1 ? 
HETATM 1142 O  O   . HOH   K 7 .   ? -3.352  11.686 25.634 1.000 22.002  0 351 HOH   AAA O   1 ? 
HETATM 1143 O  O   . HOH   K 7 .   ? -14.761 23.752 25.067 1.000 32.620  0 352 HOH   AAA O   1 ? 
HETATM 1144 O  O   . HOH   K 7 .   ? 5.514   23.268 21.423 1.000 29.867  0 353 HOH   AAA O   1 ? 
HETATM 1145 O  O   A HOH   K 7 .   ? 3.816   7.062  13.449 0.800 18.787  0 354 HOH   AAA O   1 ? 
HETATM 1146 O  O   B HOH   K 7 .   ? 3.214   8.366  13.233 0.200 15.498  0 354 HOH   AAA O   1 ? 
HETATM 1147 O  O   . HOH   K 7 .   ? 0.263   38.092 22.043 1.000 26.590  0 355 HOH   AAA O   1 ? 
HETATM 1148 O  O   . HOH   K 7 .   ? -3.906  9.067  29.874 1.000 49.544  0 356 HOH   AAA O   1 ? 
HETATM 1149 O  O   . HOH   K 7 .   ? -3.668  8.082  19.595 1.000 17.059  0 357 HOH   AAA O   1 ? 
HETATM 1150 O  O   . HOH   K 7 .   ? -10.478 29.447 26.885 1.000 30.165  0 358 HOH   AAA O   1 ? 
HETATM 1151 O  O   . HOH   K 7 .   ? -3.924  37.202 8.468  1.000 28.443  0 359 HOH   AAA O   1 ? 
HETATM 1152 O  O   . HOH   K 7 .   ? 3.242   19.008 5.248  1.000 28.383  0 360 HOH   AAA O   1 ? 
HETATM 1153 O  O   . HOH   K 7 .   ? -6.166  33.531 16.766 1.000 19.174  0 361 HOH   AAA O   1 ? 
HETATM 1154 O  O   . HOH   K 7 .   ? -4.101  12.544 28.095 1.000 28.809  0 362 HOH   AAA O   1 ? 
HETATM 1155 O  O   . HOH   K 7 .   ? -1.403  6.943  20.507 1.000 18.962  0 363 HOH   AAA O   1 ? 
HETATM 1156 O  O   . HOH   K 7 .   ? 1.406   16.386 19.511 1.000 11.169  0 364 HOH   AAA O   1 ? 
HETATM 1157 O  O   . HOH   K 7 .   ? 3.147   4.622  21.963 1.000 25.490  0 365 HOH   AAA O   1 ? 
HETATM 1158 O  O   . HOH   K 7 .   ? -1.438  10.892 19.017 1.000 15.089  0 366 HOH   AAA O   1 ? 
HETATM 1159 O  O   A HOH   K 7 .   ? 8.686   23.238 15.715 0.500 20.490  0 367 HOH   AAA O   1 ? 
HETATM 1160 O  O   B HOH   K 7 .   ? 9.640   23.811 16.176 0.500 22.015  0 367 HOH   AAA O   1 ? 
HETATM 1161 O  O   . HOH   K 7 .   ? -17.359 25.356 13.727 1.000 58.326  0 368 HOH   AAA O   1 ? 
HETATM 1162 O  O   . HOH   K 7 .   ? -12.030 12.030 9.302  0.500 31.113  0 369 HOH   AAA O   1 ? 
HETATM 1163 O  O   . HOH   K 7 .   ? -10.579 8.177  19.102 1.000 39.814  0 370 HOH   AAA O   1 ? 
HETATM 1164 O  O   . HOH   K 7 .   ? 8.014   17.429 10.460 1.000 16.388  0 371 HOH   AAA O   1 ? 
HETATM 1165 O  O   . HOH   K 7 .   ? 5.500   25.792 22.577 1.000 26.435  0 372 HOH   AAA O   1 ? 
HETATM 1166 O  O   . HOH   K 7 .   ? 5.969   24.541 8.906  1.000 39.219  0 373 HOH   AAA O   1 ? 
HETATM 1167 O  O   . HOH   K 7 .   ? 4.385   32.694 9.924  1.000 16.058  0 374 HOH   AAA O   1 ? 
HETATM 1168 O  O   . HOH   K 7 .   ? 1.299   4.822  14.281 1.000 27.087  0 375 HOH   AAA O   1 ? 
HETATM 1169 O  O   . HOH   K 7 .   ? 3.585   21.274 25.348 1.000 19.876  0 376 HOH   AAA O   1 ? 
HETATM 1170 O  O   . HOH   K 7 .   ? 6.738   23.577 25.092 1.000 48.843  0 377 HOH   AAA O   1 ? 
HETATM 1171 O  O   . HOH   K 7 .   ? -3.197  38.031 24.830 1.000 18.061  0 378 HOH   AAA O   1 ? 
HETATM 1172 O  O   . HOH   K 7 .   ? -11.410 31.208 17.621 1.000 18.131  0 379 HOH   AAA O   1 ? 
HETATM 1173 O  O   A HOH   K 7 .   ? 16.180  18.263 18.069 0.500 17.616  0 380 HOH   AAA O   1 ? 
HETATM 1174 O  O   B HOH   K 7 .   ? 15.591  16.724 18.208 0.500 14.787  0 380 HOH   AAA O   1 ? 
HETATM 1175 O  O   . HOH   K 7 .   ? 19.268  20.276 31.081 1.000 47.516  0 381 HOH   AAA O   1 ? 
HETATM 1176 O  O   . HOH   K 7 .   ? 5.054   8.756  34.374 1.000 33.173  0 382 HOH   AAA O   1 ? 
HETATM 1177 O  O   . HOH   K 7 .   ? 10.059  5.391  30.776 1.000 20.573  0 383 HOH   AAA O   1 ? 
HETATM 1178 O  O   A HOH   K 7 .   ? -9.349  32.977 15.813 0.800 26.292  0 384 HOH   AAA O   1 ? 
HETATM 1179 O  O   B HOH   K 7 .   ? -9.704  34.602 14.540 0.200 23.356  0 384 HOH   AAA O   1 ? 
HETATM 1180 O  O   . HOH   K 7 .   ? -11.623 6.920  16.792 1.000 39.151  0 385 HOH   AAA O   1 ? 
HETATM 1181 O  O   . HOH   K 7 .   ? 14.529  25.062 23.246 1.000 38.472  0 386 HOH   AAA O   1 ? 
HETATM 1182 O  O   . HOH   K 7 .   ? -2.343  8.160  5.003  1.000 43.819  0 387 HOH   AAA O   1 ? 
HETATM 1183 O  O   . HOH   K 7 .   ? -5.805  17.362 2.823  1.000 29.704  0 388 HOH   AAA O   1 ? 
HETATM 1184 O  O   . HOH   K 7 .   ? 2.306   9.857  5.533  1.000 24.847  0 389 HOH   AAA O   1 ? 
HETATM 1185 O  O   . HOH   K 7 .   ? -5.530  19.732 1.964  1.000 31.330  0 390 HOH   AAA O   1 ? 
HETATM 1186 O  O   . HOH   K 7 .   ? 7.851   28.387 14.494 1.000 18.240  0 391 HOH   AAA O   1 ? 
HETATM 1187 O  O   . HOH   K 7 .   ? 0.927   18.116 41.417 1.000 23.201  0 392 HOH   AAA O   1 ? 
HETATM 1188 O  O   . HOH   K 7 .   ? -0.275  36.404 25.678 1.000 37.128  0 393 HOH   AAA O   1 ? 
HETATM 1189 O  O   . HOH   K 7 .   ? -9.961  34.019 11.172 1.000 43.573  0 394 HOH   AAA O   1 ? 
HETATM 1190 O  O   . HOH   K 7 .   ? -11.649 32.557 15.086 1.000 38.374  0 395 HOH   AAA O   1 ? 
HETATM 1191 O  O   . HOH   K 7 .   ? -8.321  32.623 -1.075 1.000 48.281  0 396 HOH   AAA O   1 ? 
HETATM 1192 O  O   . HOH   K 7 .   ? 6.780   10.964 35.246 1.000 54.515  0 397 HOH   AAA O   1 ? 
HETATM 1193 O  O   . HOH   K 7 .   ? -4.444  32.818 2.776  1.000 55.891  0 398 HOH   AAA O   1 ? 
HETATM 1194 O  O   . HOH   K 7 .   ? 2.272   23.098 24.148 1.000 37.595  0 399 HOH   AAA O   1 ? 
HETATM 1195 O  O   . HOH   K 7 .   ? -10.913 9.785  23.040 1.000 48.536  0 400 HOH   AAA O   1 ? 
HETATM 1196 O  O   . HOH   K 7 .   ? -4.262  5.535  4.544  1.000 41.597  0 401 HOH   AAA O   1 ? 
HETATM 1197 O  O   . HOH   K 7 .   ? -9.298  18.878 29.289 1.000 44.693  0 402 HOH   AAA O   1 ? 
HETATM 1198 O  O   . HOH   K 7 .   ? -1.116  20.604 3.015  1.000 47.933  0 403 HOH   AAA O   1 ? 
HETATM 1199 O  O   . HOH   K 7 .   ? -10.693 14.097 26.078 1.000 50.963  0 404 HOH   AAA O   1 ? 
HETATM 1200 O  O   . HOH   K 7 .   ? 2.474   24.161 28.618 1.000 44.829  0 405 HOH   AAA O   1 ? 
HETATM 1201 O  O   . HOH   K 7 .   ? -5.687  5.981  19.758 1.000 27.497  0 406 HOH   AAA O   1 ? 
HETATM 1202 O  O   . HOH   K 7 .   ? 13.028  22.102 13.563 1.000 38.782  0 407 HOH   AAA O   1 ? 
HETATM 1203 O  O   . HOH   K 7 .   ? -14.426 18.996 28.621 1.000 39.808  0 408 HOH   AAA O   1 ? 
HETATM 1204 O  O   . HOH   K 7 .   ? 11.387  25.023 17.942 1.000 41.198  0 409 HOH   AAA O   1 ? 
HETATM 1205 O  O   . HOH   K 7 .   ? -14.250 30.868 17.711 1.000 37.897  0 410 HOH   AAA O   1 ? 
HETATM 1206 O  O   . HOH   K 7 .   ? -13.939 13.942 9.303  0.500 49.031  0 411 HOH   AAA O   1 ? 
HETATM 1207 O  O   . HOH   K 7 .   ? 8.091   17.550 7.684  1.000 39.335  0 412 HOH   AAA O   1 ? 
HETATM 1208 O  O   . HOH   K 7 .   ? 14.488  24.903 32.810 1.000 41.929  0 413 HOH   AAA O   1 ? 
HETATM 1209 O  O   . HOH   K 7 .   ? 4.323   23.692 27.920 1.000 42.578  0 414 HOH   AAA O   1 ? 
HETATM 1210 O  O   . HOH   K 7 .   ? 3.107   24.304 31.809 1.000 55.585  0 415 HOH   AAA O   1 ? 
HETATM 1211 O  O   . HOH   K 7 .   ? -3.305  38.906 18.337 1.000 22.163  0 416 HOH   AAA O   1 ? 
HETATM 1212 O  O   . HOH   K 7 .   ? -6.541  21.372 -0.436 1.000 53.157  0 417 HOH   AAA O   1 ? 
HETATM 1213 O  O   . HOH   K 7 .   ? 19.608  12.059 27.080 1.000 51.226  0 418 HOH   AAA O   1 ? 
HETATM 1214 O  O   . HOH   K 7 .   ? -9.910  16.063 3.329  1.000 34.199  0 419 HOH   AAA O   1 ? 
HETATM 1215 O  O   . HOH   K 7 .   ? -1.909  23.125 1.925  1.000 62.397  0 420 HOH   AAA O   1 ? 
HETATM 1216 O  O   . HOH   K 7 .   ? 10.753  22.593 13.977 1.000 38.583  0 421 HOH   AAA O   1 ? 
HETATM 1217 O  O   . HOH   K 7 .   ? 4.129   7.077  8.055  1.000 40.315  0 422 HOH   AAA O   1 ? 
HETATM 1218 O  O   . HOH   K 7 .   ? -5.675  37.423 19.190 1.000 17.387  0 423 HOH   AAA O   1 ? 
HETATM 1219 O  O   . HOH   K 7 .   ? -20.400 26.813 15.566 1.000 57.030  0 424 HOH   AAA O   1 ? 
HETATM 1220 O  O   . HOH   K 7 .   ? 2.283   4.269  16.756 1.000 29.378  0 425 HOH   AAA O   1 ? 
HETATM 1221 O  O   . HOH   K 7 .   ? 8.278   26.344 17.981 1.000 40.893  0 426 HOH   AAA O   1 ? 
HETATM 1222 O  O   . HOH   K 7 .   ? 9.834   18.666 12.433 1.000 20.845  0 427 HOH   AAA O   1 ? 
HETATM 1223 O  O   . HOH   K 7 .   ? -0.144  31.891 8.358  1.000 25.314  0 428 HOH   AAA O   1 ? 
HETATM 1224 O  O   B HOH   K 7 .   ? -5.843  14.162 1.855  0.500 28.475  0 429 HOH   AAA O   1 ? 
HETATM 1225 O  O   . HOH   K 7 .   ? -3.390  29.036 5.055  1.000 49.456  0 430 HOH   AAA O   1 ? 
HETATM 1226 O  O   . HOH   K 7 .   ? -8.267  37.705 15.183 1.000 41.180  0 431 HOH   AAA O   1 ? 
HETATM 1227 O  O   . HOH   K 7 .   ? -3.021  31.486 5.309  1.000 39.144  0 432 HOH   AAA O   1 ? 
HETATM 1228 O  O   . HOH   K 7 .   ? -0.249  4.191  20.065 1.000 44.776  0 433 HOH   AAA O   1 ? 
HETATM 1229 O  O   . HOH   K 7 .   ? 8.622   22.190 11.066 1.000 49.497  0 434 HOH   AAA O   1 ? 
HETATM 1230 O  O   . HOH   K 7 .   ? 3.950   5.014  15.752 0.500 28.395  0 435 HOH   AAA O   1 ? 
HETATM 1231 O  O   . HOH   K 7 .   ? -0.385  24.350 3.573  1.000 40.465  0 436 HOH   AAA O   1 ? 
HETATM 1232 O  O   . HOH   K 7 .   ? -2.486  39.358 9.955  1.000 39.669  0 437 HOH   AAA O   1 ? 
HETATM 1233 O  O   . HOH   K 7 .   ? -16.066 21.996 23.135 1.000 45.511  0 438 HOH   AAA O   1 ? 
HETATM 1234 O  O   . HOH   K 7 .   ? -11.657 10.430 20.379 1.000 47.835  0 439 HOH   AAA O   1 ? 
HETATM 1235 O  O   . HOH   K 7 .   ? -4.634  9.347  25.498 1.000 35.512  0 440 HOH   AAA O   1 ? 
HETATM 1236 O  O   . HOH   K 7 .   ? -2.196  35.478 7.501  1.000 41.191  0 441 HOH   AAA O   1 ? 
HETATM 1237 O  O   . HOH   K 7 .   ? 1.823   7.103  6.814  1.000 44.356  0 442 HOH   AAA O   1 ? 
HETATM 1238 O  O   . HOH   K 7 .   ? 3.065   37.613 21.614 1.000 43.574  0 443 HOH   AAA O   1 ? 
HETATM 1239 O  O   . HOH   K 7 .   ? -0.568  38.919 19.331 1.000 25.552  0 444 HOH   AAA O   1 ? 
HETATM 1240 O  O   . HOH   K 7 .   ? -19.725 17.597 1.711  1.000 40.527  0 445 HOH   AAA O   1 ? 
HETATM 1241 O  O   . HOH   K 7 .   ? -0.933  4.526  27.555 1.000 51.504  0 446 HOH   AAA O   1 ? 
HETATM 1242 O  O   . HOH   K 7 .   ? -3.967  7.213  24.300 1.000 55.027  0 447 HOH   AAA O   1 ? 
HETATM 1243 O  O   . HOH   K 7 .   ? -15.630 13.660 24.039 1.000 55.111  0 448 HOH   AAA O   1 ? 
HETATM 1244 O  O   . HOH   K 7 .   ? -0.500  5.292  25.383 1.000 37.950  0 449 HOH   AAA O   1 ? 
HETATM 1245 O  O   . HOH   K 7 .   ? 5.801   5.213  7.178  1.000 33.938  0 450 HOH   AAA O   1 ? 
HETATM 1246 O  O   . HOH   K 7 .   ? -10.681 36.054 13.924 1.000 36.623  0 451 HOH   AAA O   1 ? 
HETATM 1247 O  O   . HOH   K 7 .   ? -7.157  13.801 -0.283 1.000 43.122  0 452 HOH   AAA O   1 ? 
HETATM 1248 O  O   . HOH   K 7 .   ? 3.657   2.136  25.340 1.000 47.319  0 453 HOH   AAA O   1 ? 
HETATM 1249 O  O   . HOH   K 7 .   ? 1.387   3.580  23.838 1.000 35.559  0 454 HOH   AAA O   1 ? 
HETATM 1250 O  O   . HOH   K 7 .   ? 18.940  18.940 18.605 0.500 40.497  0 455 HOH   AAA O   1 ? 
HETATM 1251 O  O   . HOH   K 7 .   ? 3.105   3.876  8.368  1.000 42.802  0 456 HOH   AAA O   1 ? 
HETATM 1252 O  O   . HOH   K 7 .   ? -2.276  5.969  23.006 1.000 32.356  0 457 HOH   AAA O   1 ? 
HETATM 1253 O  O   . HOH   K 7 .   ? -0.146  5.306  34.515 1.000 64.238  0 458 HOH   AAA O   1 ? 
HETATM 1254 O  O   A HOH   K 7 .   ? -16.368 20.124 25.958 0.500 30.847  0 459 HOH   AAA O   1 ? 
HETATM 1255 O  O   B HOH   K 7 .   ? -15.812 19.322 24.258 0.500 35.546  0 459 HOH   AAA O   1 ? 
HETATM 1256 O  O   . HOH   K 7 .   ? -18.125 20.192 29.617 1.000 56.557  0 460 HOH   AAA O   1 ? 
HETATM 1257 O  O   . HOH   K 7 .   ? -16.381 17.868 31.327 1.000 41.054  0 461 HOH   AAA O   1 ? 
HETATM 1258 O  O   . HOH   K 7 .   ? 0.425   21.802 0.259  1.000 54.206  0 462 HOH   AAA O   1 ? 
HETATM 1259 O  O   . HOH   K 7 .   ? -18.450 23.803 25.730 1.000 46.720  0 463 HOH   AAA O   1 ? 
HETATM 1260 O  O   . HOH   K 7 .   ? 7.108   14.230 4.028  1.000 41.838  0 464 HOH   AAA O   1 ? 
HETATM 1261 O  O   . HOH   K 7 .   ? -0.217  12.924 -0.773 1.000 49.049  0 465 HOH   AAA O   1 ? 
HETATM 1262 O  O   . HOH   K 7 .   ? -17.224 17.224 27.908 0.500 52.241  0 466 HOH   AAA O   1 ? 
HETATM 1263 O  O   . HOH   K 7 .   ? -12.289 37.656 13.525 1.000 49.275  0 467 HOH   AAA O   1 ? 
HETATM 1264 O  O   . HOH   K 7 .   ? -18.596 18.933 31.153 1.000 42.983  0 468 HOH   AAA O   1 ? 
HETATM 1265 O  O   . HOH   K 7 .   ? 5.816   8.582  3.142  1.000 44.371  0 469 HOH   AAA O   1 ? 
HETATM 1266 O  O   . HOH   K 7 .   ? 2.324   29.572 2.519  1.000 49.273  0 470 HOH   AAA O   1 ? 
HETATM 1267 O  O   . HOH   K 7 .   ? -5.899  21.340 -4.931 1.000 36.727  0 471 HOH   AAA O   1 ? 
HETATM 1268 O  O   . HOH   K 7 .   ? 6.904   2.605  6.259  1.000 32.335  0 472 HOH   AAA O   1 ? 
HETATM 1269 O  O   . HOH   K 7 .   ? -3.807  4.269  37.313 1.000 43.230  0 473 HOH   AAA O   1 ? 
HETATM 1270 O  O   . HOH   K 7 .   ? 0.067   32.255 2.049  1.000 45.029  0 474 HOH   AAA O   1 ? 
HETATM 1271 O  O   . HOH   K 7 .   ? -16.607 13.528 29.094 1.000 42.548  0 475 HOH   AAA O   1 ? 
HETATM 1272 O  O   . HOH   K 7 .   ? 22.560  11.754 38.448 1.000 62.356  0 476 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   . VAL   A 1   ? 0.172 0.158 0.178 0.029  -0.024 -0.041 2   VAL   AAA N   
2    C  CA  . VAL   A 1   ? 0.169 0.184 0.143 0.024  -0.037 -0.017 2   VAL   AAA CA  
3    C  C   . VAL   A 1   ? 0.172 0.178 0.147 0.033  -0.054 -0.031 2   VAL   AAA C   
4    O  O   . VAL   A 1   ? 0.192 0.256 0.194 0.064  -0.063 -0.078 2   VAL   AAA O   
5    C  CB  . VAL   A 1   ? 0.176 0.224 0.178 0.036  -0.036 -0.010 2   VAL   AAA CB  
6    C  CG1 . VAL   A 1   ? 0.228 0.267 0.231 0.057  0.008  0.051  2   VAL   AAA CG1 
7    C  CG2 . VAL   A 1   ? 0.170 0.238 0.186 0.038  -0.009 0.005  2   VAL   AAA CG2 
8    N  N   . PHE   A 2   ? 0.151 0.173 0.167 0.030  -0.042 -0.031 3   PHE   AAA N   
9    C  CA  . PHE   A 2   ? 0.160 0.180 0.165 0.028  -0.052 -0.029 3   PHE   AAA CA  
10   C  C   . PHE   A 2   ? 0.144 0.193 0.177 0.018  -0.037 -0.030 3   PHE   AAA C   
11   O  O   . PHE   A 2   ? 0.175 0.190 0.174 0.023  -0.045 -0.006 3   PHE   AAA O   
12   C  CB  . PHE   A 2   ? 0.147 0.186 0.180 0.028  -0.046 -0.035 3   PHE   AAA CB  
13   C  CG  . PHE   A 2   ? 0.131 0.185 0.176 0.013  -0.036 -0.018 3   PHE   AAA CG  
14   C  CD1 . PHE   A 2   ? 0.117 0.202 0.192 0.004  -0.043 -0.000 3   PHE   AAA CD1 
15   C  CD2 . PHE   A 2   ? 0.131 0.199 0.176 0.019  -0.043 -0.025 3   PHE   AAA CD2 
16   C  CE1 . PHE   A 2   ? 0.143 0.226 0.202 0.006  -0.050 0.007  3   PHE   AAA CE1 
17   C  CE2 . PHE   A 2   ? 0.128 0.231 0.197 -0.008 -0.039 -0.037 3   PHE   AAA CE2 
18   C  CZ  . PHE   A 2   ? 0.153 0.227 0.208 -0.009 -0.046 -0.035 3   PHE   AAA CZ  
19   N  N   . GLY   A 3   ? 0.172 0.261 0.157 0.026  -0.050 -0.014 4   GLY   AAA N   
20   C  CA  . GLY   A 3   ? 0.179 0.286 0.156 0.023  -0.045 0.016  4   GLY   AAA CA  
21   C  C   . GLY   A 3   ? 0.147 0.249 0.182 0.024  -0.048 0.017  4   GLY   AAA C   
22   O  O   . GLY   A 3   ? 0.154 0.227 0.191 0.017  -0.035 0.008  4   GLY   AAA O   
23   N  N   . ARG   A 4   ? 0.191 0.266 0.175 0.014  -0.054 0.029  5   ARG   AAA N   
24   C  CA  . ARG   A 4   ? 0.178 0.220 0.187 0.013  -0.060 0.024  5   ARG   AAA CA  
25   C  C   . ARG   A 4   ? 0.151 0.206 0.187 0.016  -0.056 0.017  5   ARG   AAA C   
26   O  O   . ARG   A 4   ? 0.157 0.205 0.186 0.013  -0.043 -0.002 5   ARG   AAA O   
27   C  CB  . ARG   A 4   ? 0.183 0.245 0.238 0.013  -0.048 0.045  5   ARG   AAA CB  
28   C  CG  . ARG   A 4   ? 0.186 0.248 0.238 -0.016 -0.023 0.002  5   ARG   AAA CG  
29   C  CD  . ARG   A 4   ? 0.206 0.229 0.275 -0.008 -0.039 0.022  5   ARG   AAA CD  
30   N  NE  . ARG   A 4   ? 0.246 0.277 0.282 0.013  -0.013 0.035  5   ARG   AAA NE  
31   C  CZ  . ARG   A 4   ? 0.276 0.292 0.245 0.043  -0.058 0.036  5   ARG   AAA CZ  
32   N  NH1 . ARG   A 4   ? 0.230 0.290 0.246 0.014  -0.086 0.017  5   ARG   AAA NH1 
33   N  NH2 . ARG   A 4   ? 0.354 0.367 0.253 0.029  -0.061 0.012  5   ARG   AAA NH2 
34   N  N   . CYS   A 5   ? 0.162 0.238 0.185 0.008  -0.047 0.012  6   CYS   AAA N   
35   C  CA  . CYS   A 5   ? 0.165 0.236 0.210 0.009  -0.058 -0.012 6   CYS   AAA CA  
36   C  C   . CYS   A 5   ? 0.161 0.209 0.167 0.012  -0.058 -0.011 6   CYS   AAA C   
37   O  O   . CYS   A 5   ? 0.151 0.204 0.206 0.014  -0.053 -0.014 6   CYS   AAA O   
38   C  CB  . CYS   A 5   ? 0.198 0.263 0.218 0.049  -0.092 0.005  6   CYS   AAA CB  
39   S  SG  . CYS   A 5   ? 0.244 0.302 0.256 0.028  -0.115 0.043  6   CYS   AAA SG  
40   N  N   . GLU   A 6   ? 0.161 0.226 0.175 0.019  -0.050 -0.029 7   GLU   AAA N   
41   C  CA  . GLU   A 6   ? 0.163 0.202 0.184 0.030  -0.043 -0.035 7   GLU   AAA CA  
42   C  C   . GLU   A 6   ? 0.150 0.169 0.182 0.016  -0.052 -0.025 7   GLU   AAA C   
43   O  O   . GLU   A 6   ? 0.150 0.176 0.200 -0.007 -0.038 -0.034 7   GLU   AAA O   
44   C  CB  . GLU   A 6   ? 0.204 0.231 0.204 0.045  -0.066 -0.077 7   GLU   AAA CB  
45   C  CG  . GLU   A 6   ? 0.204 0.264 0.237 -0.008 -0.051 -0.035 7   GLU   AAA CG  
46   C  CD  . GLU   A 6   ? 0.217 0.240 0.289 0.007  -0.019 -0.039 7   GLU   AAA CD  
47   O  OE1 . GLU   A 6   ? 0.202 0.262 0.295 -0.005 -0.069 -0.003 7   GLU   AAA OE1 
48   O  OE2 . GLU   A 6   ? 0.274 0.218 0.359 0.029  -0.008 -0.035 7   GLU   AAA OE2 
49   N  N   . LEU   A 7   ? 0.131 0.184 0.172 0.009  -0.030 -0.030 8   LEU   AAA N   
50   C  CA  . LEU   A 7   ? 0.126 0.158 0.176 -0.002 -0.035 -0.024 8   LEU   AAA CA  
51   C  C   . LEU   A 7   ? 0.125 0.150 0.169 -0.015 -0.041 -0.013 8   LEU   AAA C   
52   O  O   . LEU   A 7   ? 0.129 0.171 0.181 -0.013 -0.026 -0.022 8   LEU   AAA O   
53   C  CB  . LEU   A 7   ? 0.129 0.172 0.179 -0.002 -0.028 -0.023 8   LEU   AAA CB  
54   C  CG  . LEU   A 7   ? 0.134 0.167 0.184 -0.014 -0.041 -0.033 8   LEU   AAA CG  
55   C  CD1 . LEU   A 7   ? 0.134 0.200 0.164 -0.013 -0.035 -0.015 8   LEU   AAA CD1 
56   C  CD2 . LEU   A 7   ? 0.147 0.233 0.187 -0.030 -0.028 -0.030 8   LEU   AAA CD2 
57   N  N   . ALA   A 8   ? 0.139 0.170 0.181 0.004  -0.035 -0.020 9   ALA   AAA N   
58   C  CA  . ALA   A 8   ? 0.134 0.162 0.198 -0.003 -0.031 -0.029 9   ALA   AAA CA  
59   C  C   . ALA   A 8   ? 0.138 0.153 0.197 0.006  -0.037 -0.027 9   ALA   AAA C   
60   O  O   . ALA   A 8   ? 0.137 0.179 0.206 -0.009 -0.032 -0.032 9   ALA   AAA O   
61   C  CB  . ALA   A 8   ? 0.144 0.174 0.220 0.013  -0.055 -0.026 9   ALA   AAA CB  
62   N  N   . ALA   A 9   ? 0.135 0.174 0.192 -0.005 -0.036 -0.031 10  ALA   AAA N   
63   C  CA  . ALA   A 9   ? 0.130 0.181 0.236 -0.018 -0.039 -0.034 10  ALA   AAA CA  
64   C  C   . ALA   A 9   ? 0.136 0.164 0.208 -0.031 -0.029 -0.048 10  ALA   AAA C   
65   O  O   . ALA   A 9   ? 0.130 0.194 0.225 -0.026 -0.031 -0.041 10  ALA   AAA O   
66   C  CB  . ALA   A 9   ? 0.164 0.201 0.251 -0.014 -0.072 -0.057 10  ALA   AAA CB  
67   N  N   . ALA   A 10  ? 0.132 0.168 0.192 -0.014 -0.026 -0.035 11  ALA   AAA N   
68   C  CA  . ALA   A 10  ? 0.134 0.154 0.205 -0.021 -0.024 -0.032 11  ALA   AAA CA  
69   C  C   . ALA   A 10  ? 0.136 0.155 0.191 -0.026 -0.026 -0.028 11  ALA   AAA C   
70   O  O   . ALA   A 10  ? 0.152 0.156 0.198 -0.027 -0.012 -0.028 11  ALA   AAA O   
71   C  CB  . ALA   A 10  ? 0.147 0.158 0.202 -0.018 -0.019 -0.037 11  ALA   AAA CB  
72   N  N   . MET   A 11  ? 0.122 0.152 0.194 -0.018 -0.012 -0.022 12  MET   AAA N   
73   C  CA  . MET   A 11  ? 0.123 0.152 0.191 -0.007 -0.019 -0.043 12  MET   AAA CA  
74   C  C   . MET   A 11  ? 0.142 0.169 0.207 -0.029 -0.013 -0.024 12  MET   AAA C   
75   O  O   . MET   A 11  ? 0.141 0.223 0.219 -0.027 0.005  -0.032 12  MET   AAA O   
76   C  CB  . MET   A 11  ? 0.127 0.145 0.187 0.003  -0.013 -0.045 12  MET   AAA CB  
77   C  CG  . MET   A 11  ? 0.120 0.125 0.183 -0.013 -0.019 -0.031 12  MET   AAA CG  
78   S  SD  . MET   A 11  ? 0.151 0.129 0.193 -0.008 -0.012 -0.026 12  MET   AAA SD  
79   C  CE  . MET   A 11  ? 0.165 0.130 0.199 -0.000 -0.010 -0.019 12  MET   AAA CE  
80   N  N   . LYS   A 12  ? 0.142 0.175 0.197 -0.004 -0.009 -0.037 13  LYS   AAA N   
81   C  CA  . LYS   A 12  ? 0.130 0.192 0.261 0.006  -0.000 -0.048 13  LYS   AAA CA  
82   C  C   . LYS   A 12  ? 0.113 0.206 0.246 -0.017 0.003  -0.047 13  LYS   AAA C   
83   O  O   . LYS   A 12  ? 0.129 0.253 0.287 -0.039 0.019  -0.087 13  LYS   AAA O   
84   C  CB  . LYS   A 12  ? 0.154 0.227 0.301 0.023  -0.036 -0.045 13  LYS   AAA CB  
85   C  CG  . LYS   A 12  ? 0.168 0.328 0.387 0.024  -0.064 -0.060 13  LYS   AAA CG  
86   C  CD  . LYS   A 12  ? 0.397 0.353 0.356 -0.010 -0.088 -0.015 13  LYS   AAA CD  
87   C  CE  . LYS   A 12  ? 0.410 0.492 0.645 -0.037 0.069  -0.069 13  LYS   AAA CE  
88   N  NZ  . LYS   A 12  ? 0.482 0.858 0.856 0.063  0.076  -0.140 13  LYS   AAA NZ  
89   N  N   . ARG   A 13  ? 0.137 0.204 0.248 -0.028 0.007  -0.064 14  ARG   AAA N   
90   C  CA  . ARG   A 13  ? 0.166 0.231 0.251 -0.057 -0.003 -0.046 14  ARG   AAA CA  
91   C  C   . ARG   A 13  ? 0.192 0.215 0.244 -0.058 0.010  -0.038 14  ARG   AAA C   
92   O  O   . ARG   A 13  ? 0.234 0.285 0.257 -0.103 0.033  -0.063 14  ARG   AAA O   
93   C  CB  . ARG   A 13  ? 0.275 0.258 0.243 -0.087 -0.011 -0.066 14  ARG   AAA CB  
94   C  CG  . ARG   A 13  ? 0.275 0.238 0.324 -0.013 -0.015 -0.016 14  ARG   AAA CG  
95   C  CD  . ARG   A 13  ? 0.320 0.238 0.382 0.039  -0.074 -0.092 14  ARG   AAA CD  
96   N  NE  . ARG   A 13  ? 0.325 0.255 0.334 0.032  -0.063 -0.074 14  ARG   AAA NE  
97   C  CZ  . ARG   A 13  ? 0.337 0.310 0.272 0.023  -0.011 -0.064 14  ARG   AAA CZ  
98   N  NH1 . ARG   A 13  ? 0.451 0.383 0.342 0.077  0.113  -0.012 14  ARG   AAA NH1 
99   N  NH2 . ARG   A 13  ? 0.343 0.270 0.321 0.021  -0.021 0.021  14  ARG   AAA NH2 
100  N  N   . HIS   A 14  ? 0.188 0.225 0.240 -0.069 0.006  -0.049 15  HIS   AAA N   
101  C  CA  . HIS   A 14  ? 0.203 0.249 0.239 -0.052 0.011  -0.027 15  HIS   AAA CA  
102  C  C   . HIS   A 14  ? 0.234 0.276 0.245 -0.062 0.005  -0.015 15  HIS   AAA C   
103  O  O   . HIS   A 14  ? 0.254 0.384 0.243 -0.041 0.021  -0.043 15  HIS   AAA O   
104  C  CB  . HIS   A 14  ? 0.173 0.278 0.248 -0.038 -0.003 -0.031 15  HIS   AAA CB  
105  C  CG  . HIS   A 14  ? 0.227 0.218 0.295 -0.064 -0.042 -0.003 15  HIS   AAA CG  
106  N  ND1 . HIS   A 14  ? 0.182 0.201 0.316 -0.031 -0.021 -0.020 15  HIS   AAA ND1 
107  C  CD2 . HIS   A 14  ? 0.259 0.256 0.315 0.024  0.013  0.021  15  HIS   AAA CD2 
108  C  CE1 . HIS   A 14  ? 0.251 0.211 0.305 -0.002 -0.005 -0.021 15  HIS   AAA CE1 
109  N  NE2 . HIS   A 14  ? 0.319 0.309 0.289 -0.019 -0.013 -0.004 15  HIS   AAA NE2 
110  N  N   . GLY   A 15  ? 0.206 0.253 0.228 -0.062 0.017  -0.054 16  GLY   AAA N   
111  C  CA  . GLY   A 15  ? 0.238 0.295 0.238 -0.074 0.018  -0.056 16  GLY   AAA CA  
112  C  C   . GLY   A 15  ? 0.201 0.288 0.212 -0.056 0.028  -0.078 16  GLY   AAA C   
113  O  O   . GLY   A 15  ? 0.205 0.310 0.262 -0.071 0.047  -0.107 16  GLY   AAA O   
114  N  N   . LEU   A 16  ? 0.179 0.270 0.259 -0.050 0.055  -0.096 17  LEU   AAA N   
115  C  CA  . LEU   A 16  ? 0.168 0.251 0.231 -0.058 0.015  -0.070 17  LEU   AAA CA  
116  C  C   . LEU   A 16  ? 0.148 0.274 0.273 -0.035 0.015  -0.090 17  LEU   AAA C   
117  O  O   . LEU   A 16  ? 0.138 0.243 0.298 -0.017 0.000  -0.083 17  LEU   AAA O   
118  C  CB  . LEU   A 16  ? 0.148 0.223 0.236 -0.006 0.006  -0.044 17  LEU   AAA CB  
119  C  CG  . LEU   A 16  ? 0.198 0.204 0.210 0.005  0.014  -0.023 17  LEU   AAA CG  
120  C  CD1 . LEU   A 16  ? 0.181 0.192 0.199 0.042  0.004  -0.022 17  LEU   AAA CD1 
121  C  CD2 . LEU   A 16  ? 0.179 0.218 0.215 0.009  0.010  -0.015 17  LEU   AAA CD2 
122  N  N   . ASP   A 17  ? 0.174 0.269 0.280 -0.029 -0.012 -0.083 18  ASP   AAA N   
123  C  CA  . ASP   A 17  ? 0.169 0.299 0.264 -0.039 0.010  -0.043 18  ASP   AAA CA  
124  C  C   . ASP   A 17  ? 0.133 0.337 0.320 -0.037 0.025  -0.077 18  ASP   AAA C   
125  O  O   . ASP   A 17  ? 0.173 0.281 0.371 -0.051 0.033  -0.083 18  ASP   AAA O   
126  C  CB  . ASP   A 17  ? 0.215 0.356 0.340 -0.050 -0.036 -0.086 18  ASP   AAA CB  
127  C  CG  . ASP   A 17  ? 0.347 0.528 0.379 -0.044 -0.055 0.024  18  ASP   AAA CG  
128  O  OD1 . ASP   A 17  ? 0.251 0.565 0.354 0.100  0.003  -0.085 18  ASP   AAA OD1 
129  O  OD2 . ASP   A 17  ? 0.451 0.661 0.528 -0.036 -0.239 -0.013 18  ASP   AAA OD2 
130  N  N   . ASN   A 18  ? 0.128 0.282 0.294 -0.014 -0.010 -0.037 19  ASN   AAA N   
131  C  CA  . ASN   A 18  ? 0.129 0.260 0.319 0.012  0.002  -0.030 19  ASN   AAA CA  
132  C  C   . ASN   A 18  ? 0.131 0.230 0.286 -0.017 0.009  -0.053 19  ASN   AAA C   
133  O  O   . ASN   A 18  ? 0.149 0.256 0.308 0.007  0.032  -0.075 19  ASN   AAA O   
134  C  CB  . ASN   A 18  ? 0.130 0.339 0.419 0.021  -0.012 -0.095 19  ASN   AAA CB  
135  C  CG  . ASN   A 18  ? 0.445 0.516 0.484 0.026  0.000  0.040  19  ASN   AAA CG  
136  O  OD1 . ASN   A 18  ? 0.270 0.776 0.658 0.097  -0.035 -0.053 19  ASN   AAA OD1 
137  N  ND2 . ASN   A 18  ? 0.357 0.637 0.618 0.073  0.032  0.160  19  ASN   AAA ND2 
138  N  N   . TYR   A 19  ? 0.123 0.207 0.283 -0.015 0.020  -0.063 20  TYR   AAA N   
139  C  CA  . TYR   A 19  ? 0.136 0.213 0.248 -0.008 0.039  -0.056 20  TYR   AAA CA  
140  C  C   . TYR   A 19  ? 0.147 0.181 0.258 -0.008 0.052  -0.053 20  TYR   AAA C   
141  O  O   . TYR   A 19  ? 0.133 0.190 0.234 -0.013 0.044  -0.045 20  TYR   AAA O   
142  C  CB  . TYR   A 19  ? 0.145 0.187 0.269 -0.021 0.016  -0.059 20  TYR   AAA CB  
143  C  CG  . TYR   A 19  ? 0.147 0.218 0.270 -0.007 0.038  -0.060 20  TYR   AAA CG  
144  C  CD1 . TYR   A 19  ? 0.165 0.274 0.307 -0.046 0.008  -0.027 20  TYR   AAA CD1 
145  C  CD2 . TYR   A 19  ? 0.152 0.197 0.268 0.010  0.026  -0.036 20  TYR   AAA CD2 
146  C  CE1 . TYR   A 19  ? 0.188 0.286 0.327 -0.042 0.046  -0.001 20  TYR   AAA CE1 
147  C  CE2 . TYR   A 19  ? 0.172 0.183 0.276 0.023  0.037  -0.039 20  TYR   AAA CE2 
148  C  CZ  . TYR   A 19  ? 0.211 0.259 0.290 0.023  0.063  -0.027 20  TYR   AAA CZ  
149  O  OH  . TYR   A 19  ? 0.263 0.347 0.321 0.062  0.079  0.004  20  TYR   AAA OH  
150  N  N   A ARG   A 20  ? 0.177 0.196 0.271 -0.035 0.060  -0.056 21  ARG   AAA N   
151  N  N   B ARG   A 20  ? 0.140 0.223 0.278 -0.016 0.081  -0.057 21  ARG   AAA N   
152  C  CA  A ARG   A 20  ? 0.230 0.183 0.261 -0.026 0.078  -0.063 21  ARG   AAA CA  
153  C  CA  B ARG   A 20  ? 0.178 0.255 0.221 -0.055 0.086  -0.036 21  ARG   AAA CA  
154  C  C   A ARG   A 20  ? 0.166 0.140 0.237 0.026  0.047  -0.072 21  ARG   AAA C   
155  C  C   B ARG   A 20  ? 0.144 0.269 0.232 -0.053 0.063  -0.035 21  ARG   AAA C   
156  O  O   A ARG   A 20  ? 0.174 0.146 0.214 0.012  0.012  -0.033 21  ARG   AAA O   
157  O  O   B ARG   A 20  ? 0.188 0.209 0.225 -0.027 0.070  -0.036 21  ARG   AAA O   
158  C  CB  A ARG   A 20  ? 0.279 0.246 0.229 -0.014 0.028  -0.119 21  ARG   AAA CB  
159  C  CB  B ARG   A 20  ? 0.185 0.229 0.237 -0.046 0.086  -0.014 21  ARG   AAA CB  
160  C  CG  A ARG   A 20  ? 0.272 0.200 0.408 0.026  0.073  -0.084 21  ARG   AAA CG  
161  C  CG  B ARG   A 20  ? 0.224 0.247 0.301 -0.018 0.087  0.033  21  ARG   AAA CG  
162  C  CD  A ARG   A 20  ? 0.439 0.366 0.416 0.035  0.101  -0.105 21  ARG   AAA CD  
163  C  CD  B ARG   A 20  ? 0.432 0.381 0.247 0.026  0.118  0.037  21  ARG   AAA CD  
164  N  NE  A ARG   A 20  ? 0.453 0.429 0.545 0.022  0.104  -0.040 21  ARG   AAA NE  
165  N  NE  B ARG   A 20  ? 0.391 0.490 0.472 0.057  -0.042 0.066  21  ARG   AAA NE  
166  C  CZ  A ARG   A 20  ? 0.435 0.458 0.552 0.030  0.149  -0.001 21  ARG   AAA CZ  
167  C  CZ  B ARG   A 20  ? 0.238 0.430 0.511 0.099  0.002  0.085  21  ARG   AAA CZ  
168  N  NH1 A ARG   A 20  ? 0.267 0.626 0.709 0.048  0.043  0.048  21  ARG   AAA NH1 
169  N  NH1 B ARG   A 20  ? 0.340 0.437 0.425 0.037  0.127  -0.080 21  ARG   AAA NH1 
170  N  NH2 A ARG   A 20  ? 0.651 0.406 0.453 0.097  0.087  0.062  21  ARG   AAA NH2 
171  N  NH2 B ARG   A 20  ? 0.388 0.493 0.718 -0.001 0.137  0.047  21  ARG   AAA NH2 
172  N  N   . GLY   A 21  ? 0.151 0.229 0.241 0.005  0.050  -0.038 22  GLY   AAA N   
173  C  CA  . GLY   A 21  ? 0.134 0.238 0.246 0.020  0.035  -0.075 22  GLY   AAA CA  
174  C  C   . GLY   A 21  ? 0.136 0.202 0.236 0.032  0.007  -0.039 22  GLY   AAA C   
175  O  O   . GLY   A 21  ? 0.134 0.195 0.266 0.037  0.016  -0.046 22  GLY   AAA O   
176  N  N   . TYR   A 22  ? 0.113 0.178 0.217 0.023  0.014  -0.043 23  TYR   AAA N   
177  C  CA  . TYR   A 22  ? 0.114 0.153 0.203 0.018  0.010  -0.046 23  TYR   AAA CA  
178  C  C   . TYR   A 22  ? 0.104 0.185 0.214 0.018  0.014  -0.041 23  TYR   AAA C   
179  O  O   . TYR   A 22  ? 0.117 0.180 0.233 0.006  -0.003 -0.047 23  TYR   AAA O   
180  C  CB  . TYR   A 22  ? 0.113 0.158 0.194 0.021  0.016  -0.028 23  TYR   AAA CB  
181  C  CG  . TYR   A 22  ? 0.099 0.136 0.173 0.025  0.013  -0.020 23  TYR   AAA CG  
182  C  CD1 . TYR   A 22  ? 0.115 0.133 0.175 0.025  0.013  -0.004 23  TYR   AAA CD1 
183  C  CD2 . TYR   A 22  ? 0.107 0.125 0.187 0.014  0.021  -0.014 23  TYR   AAA CD2 
184  C  CE1 . TYR   A 22  ? 0.110 0.109 0.182 0.015  0.009  -0.006 23  TYR   AAA CE1 
185  C  CE2 . TYR   A 22  ? 0.115 0.126 0.167 0.022  0.012  -0.009 23  TYR   AAA CE2 
186  C  CZ  . TYR   A 22  ? 0.105 0.124 0.190 0.023  -0.000 -0.018 23  TYR   AAA CZ  
187  O  OH  . TYR   A 22  ? 0.126 0.129 0.197 0.014  -0.005 -0.025 23  TYR   AAA OH  
188  N  N   . SER   A 23  ? 0.126 0.188 0.224 0.005  -0.015 -0.040 24  SER   AAA N   
189  C  CA  . SER   A 23  ? 0.126 0.210 0.223 0.013  -0.025 -0.041 24  SER   AAA CA  
190  C  C   . SER   A 23  ? 0.099 0.201 0.211 -0.015 -0.004 -0.026 24  SER   AAA C   
191  O  O   . SER   A 23  ? 0.113 0.217 0.204 -0.007 -0.023 -0.025 24  SER   AAA O   
192  C  CB  . SER   A 23  ? 0.201 0.226 0.265 0.014  -0.053 -0.040 24  SER   AAA CB  
193  O  OG  . SER   A 23  ? 0.249 0.258 0.275 -0.051 -0.069 -0.018 24  SER   AAA OG  
194  N  N   . LEU   A 24  ? 0.109 0.208 0.209 0.000  -0.032 -0.026 25  LEU   AAA N   
195  C  CA  . LEU   A 24  ? 0.116 0.171 0.197 0.008  -0.039 -0.007 25  LEU   AAA CA  
196  C  C   . LEU   A 24  ? 0.119 0.138 0.195 0.015  -0.037 -0.013 25  LEU   AAA C   
197  O  O   . LEU   A 24  ? 0.120 0.135 0.214 0.020  -0.040 -0.021 25  LEU   AAA O   
198  C  CB  . LEU   A 24  ? 0.146 0.178 0.206 -0.005 -0.036 -0.005 25  LEU   AAA CB  
199  C  CG  . LEU   A 24  ? 0.136 0.190 0.242 0.003  -0.033 -0.032 25  LEU   AAA CG  
200  C  CD1 . LEU   A 24  ? 0.168 0.168 0.284 0.022  -0.058 -0.036 25  LEU   AAA CD1 
201  C  CD2 . LEU   A 24  ? 0.158 0.212 0.261 0.001  -0.045 -0.042 25  LEU   AAA CD2 
202  N  N   . GLY   A 25  ? 0.113 0.160 0.182 0.028  -0.025 -0.011 26  GLY   AAA N   
203  C  CA  . GLY   A 25  ? 0.134 0.156 0.175 0.023  -0.029 0.005  26  GLY   AAA CA  
204  C  C   . GLY   A 25  ? 0.113 0.125 0.174 0.027  -0.017 0.000  26  GLY   AAA C   
205  O  O   . GLY   A 25  ? 0.128 0.123 0.169 0.021  -0.017 -0.002 26  GLY   AAA O   
206  N  N   . ASN   A 26  ? 0.115 0.130 0.167 0.024  -0.022 -0.016 27  ASN   AAA N   
207  C  CA  . ASN   A 26  ? 0.117 0.111 0.162 0.018  -0.011 -0.006 27  ASN   AAA CA  
208  C  C   . ASN   A 26  ? 0.113 0.119 0.149 0.008  -0.009 -0.015 27  ASN   AAA C   
209  O  O   . ASN   A 26  ? 0.111 0.108 0.158 0.019  -0.010 -0.013 27  ASN   AAA O   
210  C  CB  . ASN   A 26  ? 0.111 0.134 0.176 0.015  -0.015 -0.020 27  ASN   AAA CB  
211  C  CG  . ASN   A 26  ? 0.118 0.139 0.181 0.037  -0.014 -0.019 27  ASN   AAA CG  
212  O  OD1 . ASN   A 26  ? 0.141 0.116 0.204 0.035  -0.017 -0.017 27  ASN   AAA OD1 
213  N  ND2 . ASN   A 26  ? 0.124 0.189 0.213 0.054  -0.019 -0.058 27  ASN   AAA ND2 
214  N  N   . TRP   A 27  ? 0.109 0.116 0.158 0.010  -0.015 -0.008 28  TRP   AAA N   
215  C  CA  . TRP   A 27  ? 0.108 0.115 0.168 0.009  -0.014 -0.003 28  TRP   AAA CA  
216  C  C   . TRP   A 27  ? 0.104 0.103 0.152 0.009  -0.021 -0.001 28  TRP   AAA C   
217  O  O   . TRP   A 27  ? 0.113 0.116 0.157 0.011  -0.018 -0.010 28  TRP   AAA O   
218  C  CB  . TRP   A 27  ? 0.122 0.127 0.174 -0.001 -0.023 -0.002 28  TRP   AAA CB  
219  C  CG  . TRP   A 27  ? 0.117 0.115 0.164 0.005  -0.005 -0.016 28  TRP   AAA CG  
220  C  CD1 . TRP   A 27  ? 0.111 0.143 0.188 0.004  -0.020 -0.022 28  TRP   AAA CD1 
221  C  CD2 . TRP   A 27  ? 0.115 0.114 0.168 0.007  0.005  0.000  28  TRP   AAA CD2 
222  N  NE1 . TRP   A 27  ? 0.125 0.151 0.201 0.017  0.007  -0.032 28  TRP   AAA NE1 
223  C  CE2 . TRP   A 27  ? 0.129 0.135 0.169 -0.004 -0.006 -0.015 28  TRP   AAA CE2 
224  C  CE3 . TRP   A 27  ? 0.132 0.126 0.168 0.021  -0.008 0.004  28  TRP   AAA CE3 
225  C  CZ2 . TRP   A 27  ? 0.149 0.167 0.184 0.000  0.021  -0.022 28  TRP   AAA CZ2 
226  C  CZ3 . TRP   A 27  ? 0.146 0.175 0.182 0.013  -0.003 0.010  28  TRP   AAA CZ3 
227  C  CH2 . TRP   A 27  ? 0.167 0.172 0.170 -0.011 -0.009 -0.002 28  TRP   AAA CH2 
228  N  N   . VAL   A 28  ? 0.109 0.115 0.154 0.016  -0.021 -0.009 29  VAL   AAA N   
229  C  CA  . VAL   A 28  ? 0.112 0.113 0.162 0.017  -0.026 -0.004 29  VAL   AAA CA  
230  C  C   . VAL   A 28  ? 0.117 0.117 0.144 0.026  -0.027 -0.007 29  VAL   AAA C   
231  O  O   . VAL   A 28  ? 0.121 0.121 0.146 0.021  -0.023 -0.005 29  VAL   AAA O   
232  C  CB  . VAL   A 28  ? 0.121 0.122 0.161 0.022  -0.021 -0.006 29  VAL   AAA CB  
233  C  CG1 . VAL   A 28  ? 0.141 0.156 0.161 0.020  -0.032 -0.007 29  VAL   AAA CG1 
234  C  CG2 . VAL   A 28  ? 0.123 0.162 0.169 0.004  -0.027 -0.020 29  VAL   AAA CG2 
235  N  N   . CYS   A 29  ? 0.111 0.114 0.160 0.023  -0.019 -0.009 30  CYS   AAA N   
236  C  CA  . CYS   A 29  ? 0.117 0.110 0.159 0.015  -0.019 -0.003 30  CYS   AAA CA  
237  C  C   . CYS   A 29  ? 0.113 0.097 0.160 0.017  -0.013 -0.010 30  CYS   AAA C   
238  O  O   . CYS   A 29  ? 0.114 0.106 0.162 0.011  -0.012 0.004  30  CYS   AAA O   
239  C  CB  . CYS   A 29  ? 0.124 0.107 0.162 0.013  -0.025 0.003  30  CYS   AAA CB  
240  S  SG  . CYS   A 29  ? 0.132 0.120 0.184 0.012  -0.016 0.016  30  CYS   AAA SG  
241  N  N   . ALA   A 30  ? 0.105 0.103 0.153 0.019  -0.012 -0.009 31  ALA   AAA N   
242  C  CA  . ALA   A 30  ? 0.113 0.107 0.153 0.017  -0.016 -0.016 31  ALA   AAA CA  
243  C  C   . ALA   A 30  ? 0.108 0.106 0.150 0.020  -0.012 -0.005 31  ALA   AAA C   
244  O  O   . ALA   A 30  ? 0.107 0.115 0.155 0.015  -0.020 -0.008 31  ALA   AAA O   
245  C  CB  . ALA   A 30  ? 0.120 0.117 0.155 0.024  -0.011 -0.013 31  ALA   AAA CB  
246  N  N   . ALA   A 31  ? 0.102 0.104 0.145 0.016  -0.017 -0.010 32  ALA   AAA N   
247  C  CA  . ALA   A 31  ? 0.104 0.096 0.145 0.017  -0.017 0.001  32  ALA   AAA CA  
248  C  C   . ALA   A 31  ? 0.110 0.098 0.142 0.008  -0.014 0.003  32  ALA   AAA C   
249  O  O   . ALA   A 31  ? 0.109 0.116 0.153 0.020  -0.014 0.002  32  ALA   AAA O   
250  C  CB  . ALA   A 31  ? 0.113 0.113 0.144 0.014  -0.009 -0.007 32  ALA   AAA CB  
251  N  N   . LYS   A 32  ? 0.117 0.101 0.145 0.011  -0.017 -0.000 33  LYS   AAA N   
252  C  CA  . LYS   A 32  ? 0.146 0.106 0.144 0.009  -0.023 -0.001 33  LYS   AAA CA  
253  C  C   . LYS   A 32  ? 0.133 0.110 0.130 0.006  -0.005 0.012  33  LYS   AAA C   
254  O  O   . LYS   A 32  ? 0.152 0.129 0.155 0.007  0.014  0.009  33  LYS   AAA O   
255  C  CB  . LYS   A 32  ? 0.165 0.127 0.157 -0.003 -0.029 0.021  33  LYS   AAA CB  
256  C  CG  . LYS   A 32  ? 0.200 0.238 0.193 -0.004 -0.034 0.056  33  LYS   AAA CG  
257  C  CD  . LYS   A 32  ? 0.266 0.344 0.183 0.014  -0.010 0.056  33  LYS   AAA CD  
258  C  CE  . LYS   A 32  ? 0.384 0.491 0.272 0.109  0.093  0.126  33  LYS   AAA CE  
259  N  NZ  . LYS   A 32  ? 0.570 0.570 0.298 0.083  0.072  0.082  33  LYS   AAA NZ  
260  N  N   . PHE   A 33  ? 0.119 0.107 0.150 0.001  -0.012 0.009  34  PHE   AAA N   
261  C  CA  . PHE   A 33  ? 0.123 0.113 0.160 -0.005 -0.001 0.024  34  PHE   AAA CA  
262  C  C   . PHE   A 33  ? 0.111 0.133 0.179 -0.010 -0.011 0.012  34  PHE   AAA C   
263  O  O   . PHE   A 33  ? 0.125 0.211 0.213 -0.028 -0.028 0.066  34  PHE   AAA O   
264  C  CB  . PHE   A 33  ? 0.132 0.120 0.164 -0.024 -0.002 0.013  34  PHE   AAA CB  
265  C  CG  . PHE   A 33  ? 0.118 0.111 0.178 -0.025 0.001  0.015  34  PHE   AAA CG  
266  C  CD1 . PHE   A 33  ? 0.121 0.125 0.187 -0.014 -0.008 0.025  34  PHE   AAA CD1 
267  C  CD2 . PHE   A 33  ? 0.146 0.176 0.210 0.010  0.031  0.051  34  PHE   AAA CD2 
268  C  CE1 . PHE   A 33  ? 0.160 0.162 0.189 -0.019 0.016  0.041  34  PHE   AAA CE1 
269  C  CE2 . PHE   A 33  ? 0.152 0.193 0.275 0.031  0.012  0.089  34  PHE   AAA CE2 
270  C  CZ  . PHE   A 33  ? 0.150 0.178 0.219 -0.021 -0.005 0.081  34  PHE   AAA CZ  
271  N  N   A GLU   A 34  ? 0.113 0.103 0.144 -0.009 -0.020 0.014  35  GLU   AAA N   
272  C  CA  A GLU   A 34  ? 0.119 0.109 0.137 0.002  -0.022 0.001  35  GLU   AAA CA  
273  C  C   A GLU   A 34  ? 0.107 0.134 0.136 0.007  -0.014 0.009  35  GLU   AAA C   
274  O  O   A GLU   A 34  ? 0.108 0.148 0.148 0.013  -0.026 0.005  35  GLU   AAA O   
275  C  CB  A GLU   A 34  ? 0.114 0.117 0.134 0.005  -0.026 0.010  35  GLU   AAA CB  
276  C  CG  A GLU   A 34  ? 0.129 0.131 0.142 0.010  -0.018 0.009  35  GLU   AAA CG  
277  C  CD  A GLU   A 34  ? 0.132 0.127 0.169 0.001  -0.013 0.000  35  GLU   AAA CD  
278  O  OE1 A GLU   A 34  ? 0.149 0.133 0.187 0.019  -0.035 -0.007 35  GLU   AAA OE1 
279  O  OE2 A GLU   A 34  ? 0.161 0.163 0.173 0.024  -0.005 -0.013 35  GLU   AAA OE2 
280  N  N   . SER   A 35  ? 0.119 0.120 0.158 0.017  -0.024 -0.008 36  SER   AAA N   
281  C  CA  . SER   A 35  ? 0.110 0.130 0.167 0.028  -0.019 -0.001 36  SER   AAA CA  
282  C  C   . SER   A 35  ? 0.124 0.126 0.164 0.012  -0.004 -0.007 36  SER   AAA C   
283  O  O   . SER   A 35  ? 0.132 0.140 0.155 0.029  -0.000 -0.012 36  SER   AAA O   
284  C  CB  . SER   A 35  ? 0.129 0.122 0.140 0.021  -0.020 -0.001 36  SER   AAA CB  
285  O  OG  . SER   A 35  ? 0.123 0.120 0.140 0.012  -0.023 -0.001 36  SER   AAA OG  
286  N  N   . ASN   A 36  ? 0.146 0.132 0.155 0.028  -0.003 0.004  37  ASN   AAA N   
287  C  CA  . ASN   A 36  ? 0.174 0.150 0.167 0.034  0.015  0.016  37  ASN   AAA CA  
288  C  C   . ASN   A 36  ? 0.180 0.135 0.134 0.046  -0.014 -0.004 37  ASN   AAA C   
289  O  O   . ASN   A 36  ? 0.208 0.163 0.156 0.043  -0.003 -0.014 37  ASN   AAA O   
290  C  CB  . ASN   A 36  ? 0.234 0.187 0.207 0.004  0.068  0.029  37  ASN   AAA CB  
291  C  CG  . ASN   A 36  ? 0.276 0.314 0.249 0.023  0.043  0.032  37  ASN   AAA CG  
292  O  OD1 . ASN   A 36  ? 0.381 0.318 0.242 0.060  0.062  0.082  37  ASN   AAA OD1 
293  N  ND2 . ASN   A 36  ? 0.422 0.489 0.288 0.086  0.122  -0.006 37  ASN   AAA ND2 
294  N  N   . PHE   A 37  ? 0.136 0.137 0.135 0.041  -0.018 -0.002 38  PHE   AAA N   
295  C  CA  . PHE   A 37  ? 0.131 0.130 0.155 0.030  -0.042 -0.012 38  PHE   AAA CA  
296  C  C   . PHE   A 37  ? 0.121 0.134 0.147 0.033  -0.027 -0.003 38  PHE   AAA C   
297  O  O   . PHE   A 37  ? 0.149 0.137 0.178 0.031  -0.054 -0.025 38  PHE   AAA O   
298  C  CB  . PHE   A 37  ? 0.164 0.141 0.159 0.039  -0.047 -0.006 38  PHE   AAA CB  
299  C  CG  . PHE   A 37  ? 0.125 0.138 0.140 0.030  -0.035 -0.002 38  PHE   AAA CG  
300  C  CD1 . PHE   A 37  ? 0.151 0.128 0.145 0.025  -0.039 0.001  38  PHE   AAA CD1 
301  C  CD2 . PHE   A 37  ? 0.159 0.175 0.152 0.039  -0.036 0.004  38  PHE   AAA CD2 
302  C  CE1 . PHE   A 37  ? 0.136 0.128 0.165 0.026  -0.033 0.002  38  PHE   AAA CE1 
303  C  CE2 . PHE   A 37  ? 0.170 0.194 0.157 0.049  -0.051 0.010  38  PHE   AAA CE2 
304  C  CZ  . PHE   A 37  ? 0.149 0.130 0.169 0.036  -0.049 0.004  38  PHE   AAA CZ  
305  N  N   . ASN   A 38  ? 0.134 0.124 0.156 0.030  -0.043 -0.014 39  ASN   AAA N   
306  C  CA  . ASN   A 38  ? 0.137 0.112 0.149 0.031  -0.033 -0.007 39  ASN   AAA CA  
307  C  C   . ASN   A 38  ? 0.111 0.106 0.157 0.024  -0.028 -0.005 39  ASN   AAA C   
308  O  O   . ASN   A 38  ? 0.128 0.113 0.159 0.016  -0.040 -0.012 39  ASN   AAA O   
309  C  CB  . ASN   A 38  ? 0.149 0.127 0.151 0.027  -0.028 0.003  39  ASN   AAA CB  
310  C  CG  . ASN   A 38  ? 0.129 0.136 0.146 0.021  -0.010 -0.008 39  ASN   AAA CG  
311  O  OD1 . ASN   A 38  ? 0.141 0.124 0.149 0.026  -0.024 -0.003 39  ASN   AAA OD1 
312  N  ND2 . ASN   A 38  ? 0.171 0.135 0.231 0.025  0.012  0.005  39  ASN   AAA ND2 
313  N  N   . THR   A 39  ? 0.110 0.116 0.150 0.015  -0.034 -0.010 40  THR   AAA N   
314  C  CA  . THR   A 39  ? 0.107 0.110 0.178 0.021  -0.025 -0.018 40  THR   AAA CA  
315  C  C   . THR   A 39  ? 0.117 0.115 0.149 0.025  -0.020 -0.008 40  THR   AAA C   
316  O  O   . THR   A 39  ? 0.120 0.135 0.154 0.030  -0.006 0.001  40  THR   AAA O   
317  C  CB  . THR   A 39  ? 0.129 0.129 0.187 0.015  -0.014 -0.019 40  THR   AAA CB  
318  O  OG1 . THR   A 39  ? 0.143 0.126 0.217 0.006  -0.023 -0.031 40  THR   AAA OG1 
319  C  CG2 . THR   A 39  ? 0.125 0.133 0.206 0.003  -0.026 -0.022 40  THR   AAA CG2 
320  N  N   . GLN   A 40  ? 0.105 0.122 0.134 0.024  -0.022 -0.012 41  GLN   AAA N   
321  C  CA  . GLN   A 40  ? 0.113 0.114 0.131 0.029  -0.020 -0.008 41  GLN   AAA CA  
322  C  C   . GLN   A 40  ? 0.097 0.134 0.126 0.025  -0.018 -0.018 41  GLN   AAA C   
323  O  O   . GLN   A 40  ? 0.109 0.144 0.161 0.031  -0.030 -0.025 41  GLN   AAA O   
324  C  CB  . GLN   A 40  ? 0.127 0.121 0.134 0.035  -0.025 -0.011 41  GLN   AAA CB  
325  C  CG  . GLN   A 40  ? 0.144 0.113 0.170 0.034  -0.033 -0.019 41  GLN   AAA CG  
326  C  CD  . GLN   A 40  ? 0.148 0.123 0.182 0.041  -0.036 -0.027 41  GLN   AAA CD  
327  O  OE1 . GLN   A 40  ? 0.182 0.172 0.195 0.029  -0.044 -0.045 41  GLN   AAA OE1 
328  N  NE2 . GLN   A 40  ? 0.195 0.131 0.157 0.077  -0.046 -0.039 41  GLN   AAA NE2 
329  N  N   . ALA   A 41  ? 0.100 0.120 0.137 0.019  -0.021 -0.019 42  ALA   AAA N   
330  C  CA  . ALA   A 41  ? 0.117 0.128 0.138 0.011  -0.010 -0.014 42  ALA   AAA CA  
331  C  C   . ALA   A 41  ? 0.100 0.112 0.127 0.017  -0.014 -0.018 42  ALA   AAA C   
332  O  O   . ALA   A 41  ? 0.103 0.121 0.132 0.021  -0.006 -0.011 42  ALA   AAA O   
333  C  CB  . ALA   A 41  ? 0.139 0.139 0.132 -0.009 -0.020 0.005  42  ALA   AAA CB  
334  N  N   . THR   A 42  ? 0.100 0.156 0.131 0.014  -0.009 -0.026 43  THR   AAA N   
335  C  CA  . THR   A 42  ? 0.117 0.166 0.131 0.004  -0.010 -0.037 43  THR   AAA CA  
336  C  C   . THR   A 42  ? 0.107 0.183 0.148 -0.006 -0.013 -0.037 43  THR   AAA C   
337  O  O   . THR   A 42  ? 0.132 0.249 0.161 -0.031 0.013  -0.062 43  THR   AAA O   
338  C  CB  . THR   A 42  ? 0.122 0.196 0.138 0.031  -0.018 -0.038 43  THR   AAA CB  
339  O  OG1 . THR   A 42  ? 0.117 0.226 0.164 0.042  -0.016 -0.043 43  THR   AAA OG1 
340  C  CG2 . THR   A 42  ? 0.138 0.185 0.162 0.055  -0.032 -0.011 43  THR   AAA CG2 
341  N  N   . ASN   A 43  ? 0.127 0.163 0.128 -0.004 -0.008 -0.017 44  ASN   AAA N   
342  C  CA  . ASN   A 43  ? 0.130 0.171 0.151 -0.012 -0.016 -0.002 44  ASN   AAA CA  
343  C  C   . ASN   A 43  ? 0.126 0.154 0.154 -0.028 -0.016 -0.019 44  ASN   AAA C   
344  O  O   . ASN   A 43  ? 0.129 0.179 0.159 -0.025 -0.010 -0.021 44  ASN   AAA O   
345  C  CB  . ASN   A 43  ? 0.183 0.170 0.190 -0.011 -0.024 -0.003 44  ASN   AAA CB  
346  C  CG  . ASN   A 43  ? 0.167 0.237 0.202 0.012  -0.004 0.021  44  ASN   AAA CG  
347  O  OD1 . ASN   A 43  ? 0.189 0.308 0.233 0.027  -0.014 0.039  44  ASN   AAA OD1 
348  N  ND2 . ASN   A 43  ? 0.179 0.286 0.185 0.033  -0.008 0.040  44  ASN   AAA ND2 
349  N  N   . ARG   A 44  ? 0.136 0.219 0.160 -0.017 -0.014 -0.030 45  ARG   AAA N   
350  C  CA  . ARG   A 44  ? 0.151 0.194 0.181 -0.018 -0.039 -0.024 45  ARG   AAA CA  
351  C  C   . ARG   A 44  ? 0.205 0.187 0.194 -0.055 -0.021 0.005  45  ARG   AAA C   
352  O  O   . ARG   A 44  ? 0.343 0.215 0.221 -0.083 -0.017 0.008  45  ARG   AAA O   
353  C  CB  . ARG   A 44  ? 0.149 0.256 0.254 -0.021 -0.030 -0.043 45  ARG   AAA CB  
354  C  CG  . ARG   A 44  ? 0.230 0.272 0.343 0.010  -0.115 -0.102 45  ARG   AAA CG  
355  C  CD  . ARG   A 44  ? 0.296 0.386 0.295 0.114  -0.005 0.053  45  ARG   AAA CD  
356  N  NE  . ARG   A 44  ? 0.386 0.337 0.337 0.035  -0.104 0.003  45  ARG   AAA NE  
357  C  CZ  . ARG   A 44  ? 0.252 0.351 0.314 0.007  -0.076 0.003  45  ARG   AAA CZ  
358  N  NH1 . ARG   A 44  ? 0.279 0.491 0.340 -0.048 -0.022 -0.051 45  ARG   AAA NH1 
359  N  NH2 . ARG   A 44  ? 0.263 0.377 0.324 0.048  -0.103 0.011  45  ARG   AAA NH2 
360  N  N   . ASN   A 45  ? 0.197 0.169 0.196 -0.041 -0.048 -0.017 46  ASN   AAA N   
361  C  CA  . ASN   A 45  ? 0.245 0.173 0.229 -0.058 -0.068 -0.039 46  ASN   AAA CA  
362  C  C   . ASN   A 45  ? 0.280 0.178 0.284 -0.075 -0.065 -0.037 46  ASN   AAA C   
363  O  O   . ASN   A 45  ? 0.226 0.243 0.316 -0.040 -0.095 -0.049 46  ASN   AAA O   
364  C  CB  . ASN   A 45  ? 0.245 0.193 0.221 -0.017 -0.064 -0.033 46  ASN   AAA CB  
365  C  CG  . ASN   A 45  ? 0.241 0.181 0.214 0.011  -0.047 -0.025 46  ASN   AAA CG  
366  O  OD1 . ASN   A 45  ? 0.299 0.216 0.277 -0.014 -0.064 0.016  46  ASN   AAA OD1 
367  N  ND2 . ASN   A 45  ? 0.239 0.191 0.241 0.003  -0.077 -0.024 46  ASN   AAA ND2 
368  N  N   . THR   A 46  ? 0.459 0.251 0.472 -0.187 -0.048 -0.039 47  THR   AAA N   
369  C  CA  . THR   A 46  ? 0.275 0.993 0.464 0.018  -0.104 0.221  47  THR   AAA CA  
370  C  C   . THR   A 46  ? 0.285 1.347 0.764 -0.023 0.322  0.046  47  THR   AAA C   
371  O  O   . THR   A 46  ? 0.526 0.597 0.952 -0.044 0.266  0.134  47  THR   AAA O   
372  C  CB  . THR   A 46  ? 0.803 0.013 0.989 0.066  0.337  0.057  47  THR   AAA CB  
373  O  OG1 . THR   A 46  ? 1.035 0.842 1.072 -0.267 -0.029 -0.079 47  THR   AAA OG1 
374  C  CG2 . THR   A 46  ? 0.944 0.625 0.632 -0.025 0.119  0.006  47  THR   AAA CG2 
375  N  N   . ASP   A 47  ? 0.636 0.309 0.586 0.098  -0.077 0.178  48  ASP   AAA N   
376  C  CA  . ASP   A 47  ? 0.287 0.331 0.418 -0.111 -0.171 -0.036 48  ASP   AAA CA  
377  C  C   . ASP   A 47  ? 0.374 0.252 0.381 -0.051 -0.083 -0.052 48  ASP   AAA C   
378  O  O   . ASP   A 47  ? 0.475 0.416 0.427 0.002  0.007  0.045  48  ASP   AAA O   
379  C  CB  . ASP   A 47  ? 0.428 0.335 0.364 -0.040 -0.165 -0.112 48  ASP   AAA CB  
380  C  CG  . ASP   A 47  ? 0.353 0.352 0.409 -0.013 -0.071 -0.091 48  ASP   AAA CG  
381  O  OD1 . ASP   A 47  ? 0.349 0.302 0.339 0.027  -0.101 -0.083 48  ASP   AAA OD1 
382  O  OD2 . ASP   A 47  ? 0.558 0.556 0.445 0.103  -0.043 -0.090 48  ASP   AAA OD2 
383  N  N   . GLY   A 48  ? 0.283 0.253 0.324 -0.040 -0.126 -0.062 49  GLY   AAA N   
384  C  CA  . GLY   A 48  ? 0.223 0.233 0.361 0.033  -0.130 -0.059 49  GLY   AAA CA  
385  C  C   . GLY   A 48  ? 0.225 0.223 0.264 0.026  -0.091 -0.050 49  GLY   AAA C   
386  O  O   . GLY   A 48  ? 0.219 0.220 0.336 0.032  -0.101 -0.035 49  GLY   AAA O   
387  N  N   . SER   A 49  ? 0.214 0.180 0.191 0.002  -0.076 -0.032 50  SER   AAA N   
388  C  CA  . SER   A 49  ? 0.206 0.186 0.148 0.011  -0.050 -0.036 50  SER   AAA CA  
389  C  C   . SER   A 49  ? 0.165 0.145 0.149 0.012  -0.031 -0.020 50  SER   AAA C   
390  O  O   . SER   A 49  ? 0.164 0.175 0.169 -0.014 -0.042 -0.020 50  SER   AAA O   
391  C  CB  . SER   A 49  ? 0.242 0.175 0.145 0.004  -0.034 -0.048 50  SER   AAA CB  
392  O  OG  . SER   A 49  ? 0.231 0.179 0.182 0.014  -0.037 -0.056 50  SER   AAA OG  
393  N  N   . THR   A 50  ? 0.144 0.138 0.133 0.011  -0.033 -0.015 51  THR   AAA N   
394  C  CA  . THR   A 50  ? 0.136 0.136 0.126 0.007  -0.018 -0.013 51  THR   AAA CA  
395  C  C   . THR   A 50  ? 0.129 0.104 0.125 0.006  -0.019 -0.006 51  THR   AAA C   
396  O  O   . THR   A 50  ? 0.134 0.127 0.116 0.019  -0.013 -0.008 51  THR   AAA O   
397  C  CB  . THR   A 50  ? 0.133 0.137 0.141 0.013  -0.022 -0.009 51  THR   AAA CB  
398  O  OG1 . THR   A 50  ? 0.131 0.161 0.162 0.023  -0.020 -0.014 51  THR   AAA OG1 
399  C  CG2 . THR   A 50  ? 0.135 0.132 0.141 -0.003 -0.010 -0.017 51  THR   AAA CG2 
400  N  N   . ASP   A 51  ? 0.118 0.120 0.124 0.008  -0.013 -0.006 52  ASP   AAA N   
401  C  CA  . ASP   A 51  ? 0.114 0.112 0.123 0.007  -0.017 -0.015 52  ASP   AAA CA  
402  C  C   . ASP   A 51  ? 0.107 0.110 0.118 0.013  -0.013 0.001  52  ASP   AAA C   
403  O  O   . ASP   A 51  ? 0.112 0.138 0.119 0.004  -0.008 -0.015 52  ASP   AAA O   
404  C  CB  . ASP   A 51  ? 0.145 0.126 0.138 0.012  -0.022 -0.013 52  ASP   AAA CB  
405  C  CG  . ASP   A 51  ? 0.213 0.134 0.186 0.008  -0.033 -0.004 52  ASP   AAA CG  
406  O  OD1 . ASP   A 51  ? 0.216 0.146 0.172 0.021  -0.026 -0.033 52  ASP   AAA OD1 
407  O  OD2 . ASP   A 51  ? 0.406 0.133 0.239 -0.009 -0.049 0.014  52  ASP   AAA OD2 
408  N  N   . TYR   A 52  ? 0.100 0.104 0.124 0.018  -0.008 -0.008 53  TYR   AAA N   
409  C  CA  . TYR   A 52  ? 0.105 0.104 0.124 0.013  -0.011 -0.007 53  TYR   AAA CA  
410  C  C   . TYR   A 52  ? 0.100 0.099 0.132 0.014  -0.001 -0.011 53  TYR   AAA C   
411  O  O   . TYR   A 52  ? 0.105 0.123 0.125 0.017  -0.011 -0.011 53  TYR   AAA O   
412  C  CB  . TYR   A 52  ? 0.121 0.109 0.134 0.016  -0.008 -0.003 53  TYR   AAA CB  
413  C  CG  . TYR   A 52  ? 0.117 0.102 0.126 0.008  -0.001 0.006  53  TYR   AAA CG  
414  C  CD1 . TYR   A 52  ? 0.129 0.105 0.136 0.026  -0.002 0.005  53  TYR   AAA CD1 
415  C  CD2 . TYR   A 52  ? 0.131 0.115 0.127 0.021  -0.012 -0.002 53  TYR   AAA CD2 
416  C  CE1 . TYR   A 52  ? 0.140 0.116 0.110 0.023  -0.003 0.009  53  TYR   AAA CE1 
417  C  CE2 . TYR   A 52  ? 0.143 0.118 0.135 0.031  -0.002 -0.003 53  TYR   AAA CE2 
418  C  CZ  . TYR   A 52  ? 0.132 0.117 0.110 0.028  -0.006 0.005  53  TYR   AAA CZ  
419  O  OH  . TYR   A 52  ? 0.142 0.139 0.128 0.043  -0.012 0.006  53  TYR   AAA OH  
420  N  N   . GLY   A 53  ? 0.108 0.106 0.126 0.013  -0.009 -0.014 54  GLY   AAA N   
421  C  CA  . GLY   A 53  ? 0.113 0.125 0.126 0.003  -0.007 -0.015 54  GLY   AAA CA  
422  C  C   . GLY   A 53  ? 0.107 0.117 0.114 0.011  -0.009 -0.013 54  GLY   AAA C   
423  O  O   . GLY   A 53  ? 0.107 0.119 0.124 0.013  -0.013 -0.007 54  GLY   AAA O   
424  N  N   A ILE   A 54  ? 0.103 0.144 0.129 -0.002 -0.012 -0.006 55  ILE   AAA N   
425  N  N   B ILE   A 54  ? 0.121 0.115 0.122 -0.002 -0.014 -0.012 55  ILE   AAA N   
426  C  CA  A ILE   A 54  ? 0.123 0.151 0.126 -0.001 -0.027 -0.012 55  ILE   AAA CA  
427  C  CA  B ILE   A 54  ? 0.112 0.145 0.140 0.000  -0.036 0.004  55  ILE   AAA CA  
428  C  C   A ILE   A 54  ? 0.098 0.160 0.130 0.026  -0.025 -0.005 55  ILE   AAA C   
429  C  C   B ILE   A 54  ? 0.098 0.131 0.132 0.016  -0.009 0.015  55  ILE   AAA C   
430  O  O   A ILE   A 54  ? 0.120 0.137 0.131 0.011  -0.020 -0.014 55  ILE   AAA O   
431  O  O   B ILE   A 54  ? 0.108 0.121 0.139 0.013  -0.016 0.017  55  ILE   AAA O   
432  C  CB  A ILE   A 54  ? 0.185 0.151 0.163 -0.023 -0.061 -0.009 55  ILE   AAA CB  
433  C  CB  B ILE   A 54  ? 0.138 0.150 0.157 -0.017 -0.049 0.005  55  ILE   AAA CB  
434  C  CG1 A ILE   A 54  ? 0.219 0.192 0.228 0.015  -0.109 -0.006 55  ILE   AAA CG1 
435  C  CG1 B ILE   A 54  ? 0.129 0.124 0.193 0.010  -0.021 0.004  55  ILE   AAA CG1 
436  C  CG2 A ILE   A 54  ? 0.103 0.187 0.247 -0.008 -0.036 -0.015 55  ILE   AAA CG2 
437  C  CG2 B ILE   A 54  ? 0.133 0.167 0.228 0.040  -0.005 -0.026 55  ILE   AAA CG2 
438  C  CD1 A ILE   A 54  ? 0.300 0.210 0.185 0.133  0.055  0.064  55  ILE   AAA CD1 
439  C  CD1 B ILE   A 54  ? 0.140 0.190 0.242 0.007  -0.026 -0.013 55  ILE   AAA CD1 
440  N  N   . LEU   A 55  ? 0.108 0.169 0.131 0.033  -0.009 0.007  56  LEU   AAA N   
441  C  CA  . LEU   A 55  ? 0.121 0.154 0.137 0.041  -0.006 -0.005 56  LEU   AAA CA  
442  C  C   . LEU   A 55  ? 0.134 0.132 0.139 0.044  -0.007 -0.006 56  LEU   AAA C   
443  O  O   . LEU   A 55  ? 0.143 0.144 0.173 0.059  -0.013 -0.019 56  LEU   AAA O   
444  C  CB  . LEU   A 55  ? 0.122 0.185 0.154 0.056  -0.001 0.014  56  LEU   AAA CB  
445  C  CG  . LEU   A 55  ? 0.125 0.194 0.169 0.043  0.002  0.002  56  LEU   AAA CG  
446  C  CD1 . LEU   A 55  ? 0.130 0.216 0.191 0.049  -0.005 -0.005 56  LEU   AAA CD1 
447  C  CD2 . LEU   A 55  ? 0.154 0.215 0.180 0.080  0.005  0.020  56  LEU   AAA CD2 
448  N  N   . GLN   A 56  ? 0.118 0.127 0.130 0.038  -0.009 -0.008 57  GLN   AAA N   
449  C  CA  . GLN   A 56  ? 0.116 0.113 0.132 0.024  -0.011 -0.008 57  GLN   AAA CA  
450  C  C   . GLN   A 56  ? 0.124 0.105 0.137 0.026  -0.005 -0.008 57  GLN   AAA C   
451  O  O   . GLN   A 56  ? 0.164 0.123 0.145 0.014  -0.005 -0.011 57  GLN   AAA O   
452  C  CB  . GLN   A 56  ? 0.130 0.105 0.143 0.022  -0.017 0.004  57  GLN   AAA CB  
453  C  CG  . GLN   A 56  ? 0.123 0.109 0.142 0.011  -0.018 0.004  57  GLN   AAA CG  
454  C  CD  . GLN   A 56  ? 0.117 0.117 0.134 0.015  -0.013 -0.008 57  GLN   AAA CD  
455  O  OE1 . GLN   A 56  ? 0.124 0.129 0.160 -0.001 -0.022 0.005  57  GLN   AAA OE1 
456  N  NE2 . GLN   A 56  ? 0.111 0.117 0.149 0.017  -0.014 -0.013 57  GLN   AAA NE2 
457  N  N   . ILE   A 57  ? 0.123 0.125 0.127 0.018  -0.004 -0.014 58  ILE   AAA N   
458  C  CA  . ILE   A 57  ? 0.140 0.142 0.126 0.034  0.007  -0.013 58  ILE   AAA CA  
459  C  C   . ILE   A 57  ? 0.131 0.127 0.117 0.018  0.009  -0.008 58  ILE   AAA C   
460  O  O   . ILE   A 57  ? 0.122 0.133 0.127 0.020  0.002  -0.010 58  ILE   AAA O   
461  C  CB  . ILE   A 57  ? 0.136 0.170 0.135 0.011  0.005  -0.003 58  ILE   AAA CB  
462  C  CG1 . ILE   A 57  ? 0.140 0.219 0.156 0.023  0.006  -0.005 58  ILE   AAA CG1 
463  C  CG2 . ILE   A 57  ? 0.142 0.181 0.142 0.015  0.021  -0.009 58  ILE   AAA CG2 
464  C  CD1 . ILE   A 57  ? 0.140 0.277 0.186 -0.008 0.009  0.012  58  ILE   AAA CD1 
465  N  N   . ASN   A 58  ? 0.144 0.142 0.136 0.034  -0.004 -0.020 59  ASN   AAA N   
466  C  CA  . ASN   A 58  ? 0.155 0.169 0.134 0.014  -0.009 -0.021 59  ASN   AAA CA  
467  C  C   . ASN   A 58  ? 0.149 0.186 0.132 0.012  -0.008 -0.015 59  ASN   AAA C   
468  O  O   . ASN   A 58  ? 0.175 0.259 0.151 0.036  -0.010 0.016  59  ASN   AAA O   
469  C  CB  . ASN   A 58  ? 0.212 0.167 0.179 0.003  -0.019 -0.029 59  ASN   AAA CB  
470  C  CG  A ASN   A 58  ? 0.260 0.243 0.260 -0.018 -0.057 -0.039 59  ASN   AAA CG  
471  C  CG  B ASN   A 58  ? 0.213 0.135 0.158 0.003  -0.014 -0.016 59  ASN   AAA CG  
472  O  OD1 A ASN   A 58  ? 0.331 0.298 0.336 0.018  -0.080 0.038  59  ASN   AAA OD1 
473  O  OD1 B ASN   A 58  ? 0.147 0.184 0.151 0.003  -0.039 -0.016 59  ASN   AAA OD1 
474  N  ND2 A ASN   A 58  ? 0.281 0.433 0.314 -0.068 -0.063 0.017  59  ASN   AAA ND2 
475  N  ND2 B ASN   A 58  ? 0.200 0.135 0.216 0.009  -0.061 -0.043 59  ASN   AAA ND2 
476  N  N   . SER   A 59  ? 0.176 0.151 0.127 0.018  0.004  -0.007 60  SER   AAA N   
477  C  CA  . SER   A 59  ? 0.181 0.172 0.118 0.015  -0.006 -0.010 60  SER   AAA CA  
478  C  C   . SER   A 59  ? 0.188 0.198 0.141 0.017  0.008  -0.017 60  SER   AAA C   
479  O  O   . SER   A 59  ? 0.280 0.232 0.139 0.027  -0.005 -0.003 60  SER   AAA O   
480  C  CB  . SER   A 59  ? 0.198 0.152 0.135 0.022  -0.018 0.003  60  SER   AAA CB  
481  O  OG  . SER   A 59  ? 0.183 0.157 0.130 0.025  -0.013 0.001  60  SER   AAA OG  
482  N  N   . ARG   A 60  ? 0.205 0.209 0.143 0.020  -0.014 -0.040 61  ARG   AAA N   
483  C  CA  . ARG   A 60  ? 0.231 0.280 0.198 0.052  -0.023 -0.083 61  ARG   AAA CA  
484  C  C   . ARG   A 60  ? 0.250 0.270 0.148 0.057  -0.035 -0.054 61  ARG   AAA C   
485  O  O   . ARG   A 60  ? 0.271 0.346 0.155 0.064  -0.032 -0.059 61  ARG   AAA O   
486  C  CB  . ARG   A 60  ? 0.318 0.291 0.311 -0.022 0.006  -0.125 61  ARG   AAA CB  
487  C  CG  . ARG   A 60  ? 0.479 0.479 0.324 0.011  -0.020 -0.191 61  ARG   AAA CG  
488  C  CD  . ARG   A 60  ? 0.508 0.550 0.263 0.012  -0.037 -0.141 61  ARG   AAA CD  
489  N  NE  . ARG   A 60  ? 0.508 0.585 0.343 -0.038 -0.045 -0.123 61  ARG   AAA NE  
490  C  CZ  . ARG   A 60  ? 0.500 0.553 0.709 -0.033 -0.070 -0.155 61  ARG   AAA CZ  
491  N  NH1 . ARG   A 60  ? 0.855 0.719 0.493 -0.026 -0.122 0.004  61  ARG   AAA NH1 
492  N  NH2 . ARG   A 60  ? 0.475 0.522 0.543 -0.053 -0.111 -0.174 61  ARG   AAA NH2 
493  N  N   . TRP   A 61  ? 0.231 0.249 0.134 0.057  -0.020 -0.052 62  TRP   AAA N   
494  C  CA  . TRP   A 61  ? 0.229 0.252 0.147 0.079  -0.000 -0.040 62  TRP   AAA CA  
495  C  C   . TRP   A 61  ? 0.187 0.235 0.169 0.061  0.018  -0.028 62  TRP   AAA C   
496  O  O   . TRP   A 61  ? 0.235 0.288 0.142 0.061  0.024  -0.012 62  TRP   AAA O   
497  C  CB  . TRP   A 61  ? 0.254 0.230 0.236 0.059  -0.007 -0.059 62  TRP   AAA CB  
498  C  CG  . TRP   A 61  ? 0.388 0.229 0.348 0.081  -0.060 -0.069 62  TRP   AAA CG  
499  C  CD1 . TRP   A 61  ? 0.494 0.305 0.462 -0.011 0.031  -0.121 62  TRP   AAA CD1 
500  C  CD2 . TRP   A 61  ? 0.589 0.358 0.430 -0.019 -0.103 -0.172 62  TRP   AAA CD2 
501  N  NE1 . TRP   A 61  ? 0.489 0.471 0.535 -0.040 -0.070 -0.156 62  TRP   AAA NE1 
502  C  CE2 . TRP   A 61  ? 0.521 0.436 0.490 -0.041 -0.084 -0.162 62  TRP   AAA CE2 
503  C  CE3 . TRP   A 61  ? 0.682 0.522 0.346 0.108  0.022  -0.193 62  TRP   AAA CE3 
504  C  CZ2 . TRP   A 61  ? 0.737 0.556 0.464 -0.062 -0.085 -0.197 62  TRP   AAA CZ2 
505  C  CZ3 . TRP   A 61  ? 0.820 0.748 0.465 -0.095 -0.044 -0.238 62  TRP   AAA CZ3 
506  C  CH2 . TRP   A 61  ? 0.792 0.747 0.533 -0.083 0.077  -0.210 62  TRP   AAA CH2 
507  N  N   . TRP   A 62  ? 0.189 0.212 0.126 0.071  0.020  -0.023 63  TRP   AAA N   
508  C  CA  . TRP   A 62  ? 0.176 0.181 0.154 0.064  0.032  0.003  63  TRP   AAA CA  
509  C  C   . TRP   A 62  ? 0.172 0.188 0.143 0.050  0.022  -0.002 63  TRP   AAA C   
510  O  O   . TRP   A 62  ? 0.180 0.186 0.198 0.052  0.037  0.016  63  TRP   AAA O   
511  C  CB  . TRP   A 62  ? 0.181 0.177 0.148 0.065  0.022  0.001  63  TRP   AAA CB  
512  C  CG  . TRP   A 62  ? 0.187 0.184 0.152 0.057  0.004  -0.015 63  TRP   AAA CG  
513  C  CD1 . TRP   A 62  ? 0.202 0.182 0.169 0.065  -0.012 -0.011 63  TRP   AAA CD1 
514  C  CD2 . TRP   A 62  ? 0.204 0.212 0.162 0.065  0.001  0.003  63  TRP   AAA CD2 
515  N  NE1 . TRP   A 62  ? 0.228 0.178 0.231 0.038  -0.028 -0.025 63  TRP   AAA NE1 
516  C  CE2 . TRP   A 62  ? 0.215 0.206 0.191 0.072  -0.022 -0.027 63  TRP   AAA CE2 
517  C  CE3 . TRP   A 62  ? 0.205 0.234 0.189 0.088  0.021  -0.008 63  TRP   AAA CE3 
518  C  CZ2 . TRP   A 62  ? 0.255 0.190 0.195 0.069  -0.022 -0.035 63  TRP   AAA CZ2 
519  C  CZ3 . TRP   A 62  ? 0.223 0.263 0.199 0.085  0.043  0.002  63  TRP   AAA CZ3 
520  C  CH2 . TRP   A 62  ? 0.251 0.269 0.195 0.098  0.026  -0.027 63  TRP   AAA CH2 
521  N  N   . CYS   A 63  ? 0.163 0.184 0.168 0.057  0.025  -0.007 64  CYS   AAA N   
522  C  CA  . CYS   A 63  ? 0.164 0.179 0.159 0.050  0.022  0.018  64  CYS   AAA CA  
523  C  C   . CYS   A 63  ? 0.159 0.175 0.145 0.034  0.027  0.016  64  CYS   AAA C   
524  O  O   . CYS   A 63  ? 0.183 0.181 0.149 0.053  0.010  0.003  64  CYS   AAA O   
525  C  CB  . CYS   A 63  ? 0.152 0.163 0.156 0.045  0.008  0.011  64  CYS   AAA CB  
526  S  SG  . CYS   A 63  ? 0.155 0.146 0.150 0.036  0.005  0.007  64  CYS   AAA SG  
527  N  N   . ASN   A 64  ? 0.167 0.181 0.150 0.034  0.014  0.029  65  ASN   AAA N   
528  C  CA  . ASN   A 64  ? 0.192 0.175 0.134 0.048  0.013  0.032  65  ASN   AAA CA  
529  C  C   . ASN   A 64  ? 0.136 0.155 0.155 0.045  0.007  0.030  65  ASN   AAA C   
530  O  O   . ASN   A 64  ? 0.147 0.152 0.168 0.034  0.017  0.024  65  ASN   AAA O   
531  C  CB  . ASN   A 64  ? 0.193 0.216 0.173 0.035  0.020  0.054  65  ASN   AAA CB  
532  C  CG  . ASN   A 64  ? 0.264 0.237 0.224 0.033  -0.007 0.119  65  ASN   AAA CG  
533  O  OD1 . ASN   A 64  ? 0.279 0.283 0.223 0.029  -0.046 0.104  65  ASN   AAA OD1 
534  N  ND2 . ASN   A 64  ? 0.369 0.287 0.346 0.098  -0.068 0.072  65  ASN   AAA ND2 
535  N  N   . ASP   A 65  ? 0.155 0.157 0.141 0.035  -0.003 0.009  66  ASP   AAA N   
536  C  CA  . ASP   A 65  ? 0.119 0.156 0.171 0.029  0.001  -0.006 66  ASP   AAA CA  
537  C  C   . ASP   A 65  ? 0.149 0.154 0.184 0.019  0.007  0.020  66  ASP   AAA C   
538  O  O   . ASP   A 65  ? 0.141 0.161 0.208 0.034  0.004  -0.010 66  ASP   AAA O   
539  C  CB  . ASP   A 65  ? 0.137 0.165 0.140 0.032  0.008  0.008  66  ASP   AAA CB  
540  C  CG  . ASP   A 65  ? 0.149 0.145 0.134 0.042  -0.014 0.002  66  ASP   AAA CG  
541  O  OD1 . ASP   A 65  ? 0.167 0.167 0.143 0.033  -0.027 0.012  66  ASP   AAA OD1 
542  O  OD2 . ASP   A 65  ? 0.157 0.147 0.139 0.035  -0.021 0.006  66  ASP   AAA OD2 
543  N  N   . GLY   A 66  ? 0.168 0.168 0.193 0.052  0.001  0.034  67  GLY   AAA N   
544  C  CA  . GLY   A 66  ? 0.195 0.220 0.229 0.057  -0.028 0.063  67  GLY   AAA CA  
545  C  C   . GLY   A 66  ? 0.192 0.210 0.211 0.062  -0.032 0.057  67  GLY   AAA C   
546  O  O   . GLY   A 66  ? 0.221 0.243 0.290 0.062  -0.065 0.074  67  GLY   AAA O   
547  N  N   . ARG   A 67  ? 0.171 0.192 0.180 0.046  -0.017 0.025  68  ARG   AAA N   
548  C  CA  . ARG   A 67  ? 0.206 0.187 0.193 0.039  -0.039 0.000  68  ARG   AAA CA  
549  C  C   . ARG   A 67  ? 0.189 0.225 0.210 0.011  -0.027 -0.009 68  ARG   AAA C   
550  O  O   . ARG   A 67  ? 0.237 0.257 0.355 -0.014 0.041  -0.079 68  ARG   AAA O   
551  C  CB  . ARG   A 67  ? 0.188 0.192 0.199 0.026  -0.022 0.006  68  ARG   AAA CB  
552  C  CG  . ARG   A 67  ? 0.197 0.199 0.209 0.052  -0.009 0.039  68  ARG   AAA CG  
553  C  CD  . ARG   A 67  ? 0.204 0.179 0.212 0.030  -0.012 0.005  68  ARG   AAA CD  
554  N  NE  . ARG   A 67  ? 0.169 0.209 0.173 0.045  0.002  -0.005 68  ARG   AAA NE  
555  C  CZ  . ARG   A 67  ? 0.153 0.158 0.169 0.014  0.001  -0.018 68  ARG   AAA CZ  
556  N  NH1 . ARG   A 67  ? 0.194 0.175 0.192 0.030  -0.006 -0.006 68  ARG   AAA NH1 
557  N  NH2 . ARG   A 67  ? 0.178 0.192 0.164 0.041  -0.020 -0.039 68  ARG   AAA NH2 
558  N  N   . THR   A 68  ? 0.204 0.208 0.164 0.046  -0.032 -0.002 69  THR   AAA N   
559  C  CA  . THR   A 68  ? 0.219 0.223 0.137 0.032  -0.026 -0.002 69  THR   AAA CA  
560  C  C   . THR   A 68  ? 0.241 0.241 0.147 0.009  -0.019 0.026  69  THR   AAA C   
561  O  O   . THR   A 68  ? 0.251 0.309 0.142 0.037  -0.026 -0.004 69  THR   AAA O   
562  C  CB  . THR   A 68  ? 0.225 0.197 0.139 0.044  -0.003 0.002  69  THR   AAA CB  
563  O  OG1 . THR   A 68  ? 0.219 0.181 0.131 0.041  -0.031 0.000  69  THR   AAA OG1 
564  C  CG2 . THR   A 68  ? 0.242 0.209 0.149 0.042  -0.011 -0.012 69  THR   AAA CG2 
565  N  N   . PRO   A 69  ? 0.289 0.306 0.167 0.010  -0.032 -0.002 70  PRO   AAA N   
566  C  CA  . PRO   A 69  ? 0.315 0.413 0.179 0.012  -0.062 0.037  70  PRO   AAA CA  
567  C  C   . PRO   A 69  ? 0.376 0.392 0.217 -0.003 -0.021 0.016  70  PRO   AAA C   
568  O  O   . PRO   A 69  ? 0.642 0.363 0.248 -0.019 0.026  -0.037 70  PRO   AAA O   
569  C  CB  . PRO   A 69  ? 0.375 0.566 0.189 -0.068 -0.069 -0.020 70  PRO   AAA CB  
570  C  CG  . PRO   A 69  ? 0.299 0.506 0.268 -0.024 -0.055 -0.028 70  PRO   AAA CG  
571  C  CD  . PRO   A 69  ? 0.301 0.449 0.196 -0.067 -0.018 0.003  70  PRO   AAA CD  
572  N  N   . GLY   A 70  ? 0.424 0.460 0.191 0.030  0.029  -0.011 71  GLY   AAA N   
573  C  CA  . GLY   A 70  ? 0.370 0.508 0.294 0.090  -0.018 -0.024 71  GLY   AAA CA  
574  C  C   . GLY   A 70  ? 0.399 0.543 0.242 0.128  -0.093 -0.087 71  GLY   AAA C   
575  O  O   . GLY   A 70  ? 0.520 0.667 0.413 0.203  0.014  -0.160 71  GLY   AAA O   
576  N  N   . SER   A 71  ? 0.389 0.396 0.230 0.089  -0.096 0.003  72  SER   AAA N   
577  C  CA  . SER   A 71  ? 0.327 0.426 0.177 0.078  -0.006 -0.049 72  SER   AAA CA  
578  C  C   . SER   A 71  ? 0.351 0.404 0.166 0.140  -0.005 0.015  72  SER   AAA C   
579  O  O   . SER   A 71  ? 0.390 0.371 0.215 0.118  0.012  0.020  72  SER   AAA O   
580  C  CB  . SER   A 71  ? 0.349 0.369 0.188 0.090  -0.070 -0.054 72  SER   AAA CB  
581  O  OG  . SER   A 71  ? 0.379 0.350 0.188 0.053  -0.012 -0.052 72  SER   AAA OG  
582  N  N   A ARG   A 72  ? 0.330 0.340 0.152 0.129  -0.007 -0.048 73  ARG   AAA N   
583  N  N   B ARG   A 72  ? 0.350 0.405 0.222 0.118  -0.045 -0.010 73  ARG   AAA N   
584  C  CA  A ARG   A 72  ? 0.364 0.333 0.183 0.071  -0.037 -0.014 73  ARG   AAA CA  
585  C  CA  B ARG   A 72  ? 0.407 0.407 0.224 0.051  -0.035 -0.005 73  ARG   AAA CA  
586  C  C   A ARG   A 72  ? 0.318 0.358 0.136 0.046  0.012  0.011  73  ARG   AAA C   
587  C  C   B ARG   A 72  ? 0.358 0.372 0.137 0.031  0.026  0.053  73  ARG   AAA C   
588  O  O   A ARG   A 72  ? 0.285 0.338 0.183 0.044  0.020  0.033  73  ARG   AAA O   
589  O  O   B ARG   A 72  ? 0.266 0.393 0.185 0.083  0.015  -0.001 73  ARG   AAA O   
590  C  CB  A ARG   A 72  ? 0.292 0.400 0.174 0.055  0.002  -0.036 73  ARG   AAA CB  
591  C  CB  B ARG   A 72  ? 0.481 0.491 0.264 0.121  0.008  0.026  73  ARG   AAA CB  
592  C  CG  A ARG   A 72  ? 0.323 0.405 0.253 0.092  0.023  -0.131 73  ARG   AAA CG  
593  C  CG  B ARG   A 72  ? 0.544 0.624 0.359 0.050  -0.047 -0.041 73  ARG   AAA CG  
594  C  CD  A ARG   A 72  ? 0.314 0.567 0.288 0.089  -0.081 -0.035 73  ARG   AAA CD  
595  C  CD  B ARG   A 72  ? 0.491 0.722 0.462 0.089  0.027  0.032  73  ARG   AAA CD  
596  N  NE  A ARG   A 72  ? 0.362 0.640 0.324 0.046  -0.035 -0.004 73  ARG   AAA NE  
597  N  NE  B ARG   A 72  ? 0.523 0.730 0.501 0.112  0.080  -0.071 73  ARG   AAA NE  
598  C  CZ  A ARG   A 72  ? 0.426 0.658 0.224 0.077  -0.063 0.037  73  ARG   AAA CZ  
599  C  CZ  B ARG   A 72  ? 0.452 0.677 0.581 0.066  -0.034 -0.066 73  ARG   AAA CZ  
600  N  NH1 A ARG   A 72  ? 0.509 0.586 0.313 0.197  0.116  -0.041 73  ARG   AAA NH1 
601  N  NH1 B ARG   A 72  ? 0.454 0.632 0.555 0.126  0.081  -0.228 73  ARG   AAA NH1 
602  N  NH2 A ARG   A 72  ? 0.460 0.803 0.316 0.018  -0.048 -0.046 73  ARG   AAA NH2 
603  N  NH2 B ARG   A 72  ? 0.431 0.646 0.586 0.114  -0.106 -0.132 73  ARG   AAA NH2 
604  N  N   . ASN   A 73  ? 0.276 0.314 0.189 0.074  0.042  0.006  74  ASN   AAA N   
605  C  CA  . ASN   A 73  ? 0.238 0.259 0.188 0.071  0.041  0.021  74  ASN   AAA CA  
606  C  C   . ASN   A 73  ? 0.242 0.248 0.179 0.070  0.039  0.036  74  ASN   AAA C   
607  O  O   . ASN   A 73  ? 0.240 0.284 0.174 0.072  0.045  0.026  74  ASN   AAA O   
608  C  CB  . ASN   A 73  ? 0.253 0.264 0.181 0.084  0.047  0.065  74  ASN   AAA CB  
609  C  CG  . ASN   A 73  ? 0.243 0.262 0.182 0.083  0.068  0.035  74  ASN   AAA CG  
610  O  OD1 . ASN   A 73  ? 0.235 0.247 0.184 0.062  0.056  0.049  74  ASN   AAA OD1 
611  N  ND2 . ASN   A 73  ? 0.240 0.281 0.264 0.062  0.047  0.086  74  ASN   AAA ND2 
612  N  N   . LEU   A 74  ? 0.254 0.290 0.150 0.084  0.052  0.017  75  LEU   AAA N   
613  C  CA  . LEU   A 74  ? 0.263 0.306 0.148 0.071  0.076  0.009  75  LEU   AAA CA  
614  C  C   . LEU   A 74  ? 0.230 0.269 0.191 0.076  0.080  0.033  75  LEU   AAA C   
615  O  O   . LEU   A 74  ? 0.245 0.353 0.214 0.056  0.098  0.024  75  LEU   AAA O   
616  C  CB  . LEU   A 74  ? 0.275 0.332 0.223 0.101  0.075  -0.034 75  LEU   AAA CB  
617  C  CG  . LEU   A 74  ? 0.367 0.346 0.223 0.046  0.096  -0.035 75  LEU   AAA CG  
618  C  CD1 . LEU   A 74  ? 0.376 0.350 0.297 0.049  0.058  -0.079 75  LEU   AAA CD1 
619  C  CD2 . LEU   A 74  ? 0.487 0.460 0.229 0.037  0.103  -0.028 75  LEU   AAA CD2 
620  N  N   . CYS   A 75  ? 0.204 0.266 0.164 0.070  0.065  0.030  76  CYS   AAA N   
621  C  CA  . CYS   A 75  ? 0.193 0.254 0.201 0.061  0.077  0.040  76  CYS   AAA CA  
622  C  C   . CYS   A 75  ? 0.201 0.258 0.214 0.045  0.069  0.064  76  CYS   AAA C   
623  O  O   . CYS   A 75  ? 0.218 0.257 0.254 0.032  0.070  0.054  76  CYS   AAA O   
624  C  CB  . CYS   A 75  ? 0.180 0.262 0.180 0.066  0.028  0.034  76  CYS   AAA CB  
625  S  SG  . CYS   A 75  ? 0.192 0.225 0.184 0.062  0.027  0.013  76  CYS   AAA SG  
626  N  N   . ASN   A 76  ? 0.204 0.271 0.219 0.038  0.076  0.067  77  ASN   AAA N   
627  C  CA  . ASN   A 76  ? 0.245 0.271 0.232 0.079  0.089  0.109  77  ASN   AAA CA  
628  C  C   . ASN   A 76  ? 0.237 0.251 0.269 0.031  0.091  0.068  77  ASN   AAA C   
629  O  O   . ASN   A 76  ? 0.238 0.289 0.303 0.011  0.099  0.064  77  ASN   AAA O   
630  C  CB  . ASN   A 76  ? 0.310 0.289 0.278 0.046  0.115  0.105  77  ASN   AAA CB  
631  C  CG  . ASN   A 76  ? 0.435 0.409 0.338 0.096  0.139  0.071  77  ASN   AAA CG  
632  O  OD1 . ASN   A 76  ? 0.574 0.884 0.612 0.115  -0.075 0.041  77  ASN   AAA OD1 
633  N  ND2 . ASN   A 76  ? 0.530 0.430 0.494 0.121  0.239  0.071  77  ASN   AAA ND2 
634  N  N   . ILE   A 77  ? 0.199 0.225 0.233 0.022  0.075  0.069  78  ILE   AAA N   
635  C  CA  . ILE   A 77  ? 0.200 0.204 0.257 0.020  0.080  0.055  78  ILE   AAA CA  
636  C  C   . ILE   A 77  ? 0.178 0.202 0.194 0.009  0.043  0.036  78  ILE   AAA C   
637  O  O   . ILE   A 77  ? 0.171 0.205 0.190 0.025  0.034  0.012  78  ILE   AAA O   
638  C  CB  . ILE   A 77  ? 0.179 0.263 0.275 0.013  0.065  0.072  78  ILE   AAA CB  
639  C  CG1 . ILE   A 77  ? 0.170 0.229 0.230 0.047  0.047  0.028  78  ILE   AAA CG1 
640  C  CG2 . ILE   A 77  ? 0.208 0.321 0.334 0.002  0.034  0.062  78  ILE   AAA CG2 
641  C  CD1 . ILE   A 77  ? 0.243 0.238 0.270 0.043  0.024  0.029  78  ILE   AAA CD1 
642  N  N   . PRO   A 78  ? 0.170 0.178 0.226 0.008  0.050  0.043  79  PRO   AAA N   
643  C  CA  . PRO   A 78  ? 0.161 0.159 0.187 0.015  0.021  0.041  79  PRO   AAA CA  
644  C  C   . PRO   A 78  ? 0.141 0.141 0.169 0.022  0.022  0.021  79  PRO   AAA C   
645  O  O   . PRO   A 78  ? 0.141 0.157 0.182 0.018  0.014  0.023  79  PRO   AAA O   
646  C  CB  . PRO   A 78  ? 0.208 0.134 0.221 0.000  0.033  0.056  79  PRO   AAA CB  
647  C  CG  . PRO   A 78  ? 0.219 0.186 0.327 0.041  -0.001 0.009  79  PRO   AAA CG  
648  C  CD  . PRO   A 78  ? 0.215 0.176 0.313 -0.012 0.051  0.064  79  PRO   AAA CD  
649  N  N   . CYS   A 79  ? 0.123 0.137 0.167 0.030  0.009  0.020  80  CYS   AAA N   
650  C  CA  . CYS   A 79  ? 0.122 0.127 0.150 0.030  0.015  0.022  80  CYS   AAA CA  
651  C  C   . CYS   A 79  ? 0.125 0.111 0.161 0.015  0.019  0.023  80  CYS   AAA C   
652  O  O   . CYS   A 79  ? 0.133 0.117 0.159 0.017  -0.005 0.018  80  CYS   AAA O   
653  C  CB  . CYS   A 79  ? 0.133 0.125 0.152 0.024  0.009  0.005  80  CYS   AAA CB  
654  S  SG  . CYS   A 79  ? 0.142 0.144 0.142 0.030  0.004  0.012  80  CYS   AAA SG  
655  N  N   . SER   A 80  ? 0.151 0.107 0.171 0.032  0.013  0.010  81  SER   AAA N   
656  C  CA  . SER   A 80  ? 0.180 0.117 0.179 0.023  0.016  -0.005 81  SER   AAA CA  
657  C  C   . SER   A 80  ? 0.191 0.108 0.188 0.003  0.003  0.002  81  SER   AAA C   
658  O  O   . SER   A 80  ? 0.213 0.136 0.190 0.013  -0.009 -0.019 81  SER   AAA O   
659  C  CB  . SER   A 80  ? 0.217 0.140 0.208 0.027  0.037  -0.009 81  SER   AAA CB  
660  O  OG  . SER   A 80  ? 0.234 0.141 0.234 0.022  0.027  0.013  81  SER   AAA OG  
661  N  N   . ALA   A 81  ? 0.182 0.140 0.182 -0.004 0.000  0.024  82  ALA   AAA N   
662  C  CA  . ALA   A 81  ? 0.156 0.159 0.225 -0.027 -0.021 0.005  82  ALA   AAA CA  
663  C  C   . ALA   A 81  ? 0.157 0.124 0.227 0.003  -0.005 -0.002 82  ALA   AAA C   
664  O  O   . ALA   A 81  ? 0.159 0.169 0.228 -0.007 -0.018 -0.010 82  ALA   AAA O   
665  C  CB  . ALA   A 81  ? 0.157 0.214 0.249 -0.025 0.022  0.030  82  ALA   AAA CB  
666  N  N   . LEU   A 82  ? 0.143 0.134 0.196 -0.002 -0.007 -0.010 83  LEU   AAA N   
667  C  CA  . LEU   A 82  ? 0.124 0.131 0.201 0.010  -0.017 0.007  83  LEU   AAA CA  
668  C  C   . LEU   A 82  ? 0.152 0.119 0.192 0.000  -0.009 0.001  83  LEU   AAA C   
669  O  O   . LEU   A 82  ? 0.185 0.134 0.208 0.021  0.000  0.003  83  LEU   AAA O   
670  C  CB  . LEU   A 82  ? 0.139 0.147 0.204 0.036  -0.030 -0.006 83  LEU   AAA CB  
671  C  CG  . LEU   A 82  ? 0.150 0.173 0.244 0.029  -0.013 -0.017 83  LEU   AAA CG  
672  C  CD1 . LEU   A 82  ? 0.252 0.145 0.210 0.057  -0.040 -0.012 83  LEU   AAA CD1 
673  C  CD2 . LEU   A 82  ? 0.173 0.300 0.238 0.069  -0.013 -0.015 83  LEU   AAA CD2 
674  N  N   . LEU   A 83  ? 0.161 0.121 0.200 0.017  -0.003 0.002  84  LEU   AAA N   
675  C  CA  . LEU   A 83  ? 0.155 0.126 0.200 0.009  -0.008 -0.011 84  LEU   AAA CA  
676  C  C   . LEU   A 83  ? 0.177 0.143 0.208 -0.001 -0.000 -0.017 84  LEU   AAA C   
677  O  O   . LEU   A 83  ? 0.196 0.174 0.229 -0.015 0.004  -0.055 84  LEU   AAA O   
678  C  CB  . LEU   A 83  ? 0.158 0.109 0.215 0.020  0.008  0.001  84  LEU   AAA CB  
679  C  CG  . LEU   A 83  ? 0.172 0.137 0.184 0.051  -0.021 0.010  84  LEU   AAA CG  
680  C  CD1 . LEU   A 83  ? 0.181 0.155 0.289 0.064  -0.013 -0.018 84  LEU   AAA CD1 
681  C  CD2 . LEU   A 83  ? 0.155 0.120 0.161 0.022  -0.033 -0.004 84  LEU   AAA CD2 
682  N  N   . SER   A 84  ? 0.175 0.138 0.216 -0.007 -0.004 -0.013 85  SER   AAA N   
683  C  CA  . SER   A 84  ? 0.175 0.145 0.244 -0.015 -0.019 -0.021 85  SER   AAA CA  
684  C  C   . SER   A 84  ? 0.172 0.145 0.245 -0.009 -0.006 -0.028 85  SER   AAA C   
685  O  O   . SER   A 84  ? 0.194 0.132 0.242 -0.003 -0.014 -0.019 85  SER   AAA O   
686  C  CB  . SER   A 84  ? 0.214 0.152 0.262 -0.030 -0.020 -0.004 85  SER   AAA CB  
687  O  OG  . SER   A 84  ? 0.237 0.213 0.291 -0.027 -0.015 -0.026 85  SER   AAA OG  
688  N  N   . SER   A 85  ? 0.185 0.153 0.239 -0.005 -0.007 -0.044 86  SER   AAA N   
689  C  CA  . SER   A 85  ? 0.211 0.160 0.252 0.010  -0.015 -0.035 86  SER   AAA CA  
690  C  C   . SER   A 85  ? 0.194 0.163 0.232 0.013  -0.039 -0.047 86  SER   AAA C   
691  O  O   . SER   A 85  ? 0.186 0.203 0.257 0.005  -0.039 -0.023 86  SER   AAA O   
692  C  CB  A SER   A 85  ? 0.242 0.208 0.252 0.043  0.002  -0.059 86  SER   AAA CB  
693  C  CB  B SER   A 85  ? 0.289 0.216 0.241 0.022  -0.014 -0.059 86  SER   AAA CB  
694  O  OG  A SER   A 85  ? 0.268 0.186 0.254 0.008  -0.030 -0.070 86  SER   AAA OG  
695  O  OG  B SER   A 85  ? 0.260 0.328 0.314 0.018  0.003  -0.077 86  SER   AAA OG  
696  N  N   . ASP   A 86  ? 0.196 0.155 0.254 0.017  -0.013 -0.043 87  ASP   AAA N   
697  C  CA  . ASP   A 86  ? 0.187 0.152 0.248 -0.020 -0.018 -0.044 87  ASP   AAA CA  
698  C  C   . ASP   A 86  ? 0.179 0.128 0.219 0.001  -0.009 -0.031 87  ASP   AAA C   
699  O  O   . ASP   A 86  ? 0.163 0.152 0.234 -0.000 -0.020 -0.033 87  ASP   AAA O   
700  C  CB  . ASP   A 86  ? 0.226 0.155 0.278 -0.031 -0.026 -0.028 87  ASP   AAA CB  
701  C  CG  . ASP   A 86  ? 0.198 0.167 0.295 -0.031 -0.033 -0.037 87  ASP   AAA CG  
702  O  OD1 . ASP   A 86  ? 0.203 0.175 0.322 -0.044 0.008  -0.052 87  ASP   AAA OD1 
703  O  OD2 . ASP   A 86  ? 0.264 0.176 0.335 -0.075 -0.037 -0.021 87  ASP   AAA OD2 
704  N  N   . ILE   A 87  ? 0.147 0.143 0.229 -0.012 -0.022 -0.033 88  ILE   AAA N   
705  C  CA  . ILE   A 87  ? 0.137 0.123 0.205 -0.018 -0.019 -0.031 88  ILE   AAA CA  
706  C  C   . ILE   A 87  ? 0.131 0.131 0.234 -0.013 -0.006 -0.017 88  ILE   AAA C   
707  O  O   . ILE   A 87  ? 0.142 0.123 0.207 -0.010 0.007  -0.020 88  ILE   AAA O   
708  C  CB  . ILE   A 87  ? 0.147 0.149 0.199 -0.012 -0.022 -0.024 88  ILE   AAA CB  
709  C  CG1 . ILE   A 87  ? 0.153 0.175 0.193 -0.005 -0.043 -0.013 88  ILE   AAA CG1 
710  C  CG2 . ILE   A 87  ? 0.163 0.179 0.207 -0.023 -0.033 -0.014 88  ILE   AAA CG2 
711  C  CD1 . ILE   A 87  ? 0.167 0.181 0.197 -0.004 -0.047 -0.014 88  ILE   AAA CD1 
712  N  N   . THR   A 88  ? 0.151 0.128 0.224 -0.020 -0.016 -0.014 89  THR   AAA N   
713  C  CA  . THR   A 88  ? 0.144 0.140 0.239 -0.021 0.005  -0.001 89  THR   AAA CA  
714  C  C   . THR   A 88  ? 0.144 0.127 0.238 -0.017 0.023  -0.005 89  THR   AAA C   
715  O  O   . THR   A 88  ? 0.153 0.135 0.241 -0.004 0.032  -0.008 89  THR   AAA O   
716  C  CB  . THR   A 88  ? 0.153 0.173 0.283 -0.031 0.009  -0.001 89  THR   AAA CB  
717  O  OG1 . THR   A 88  ? 0.170 0.201 0.309 -0.058 -0.006 -0.027 89  THR   AAA OG1 
718  C  CG2 . THR   A 88  ? 0.235 0.191 0.294 -0.076 0.045  -0.025 89  THR   AAA CG2 
719  N  N   . ALA   A 89  ? 0.160 0.112 0.220 0.006  0.018  -0.001 90  ALA   AAA N   
720  C  CA  . ALA   A 89  ? 0.173 0.131 0.216 0.004  0.011  0.009  90  ALA   AAA CA  
721  C  C   . ALA   A 89  ? 0.134 0.133 0.195 0.005  0.011  0.003  90  ALA   AAA C   
722  O  O   . ALA   A 89  ? 0.158 0.144 0.189 0.016  0.012  -0.005 90  ALA   AAA O   
723  C  CB  . ALA   A 89  ? 0.212 0.130 0.241 0.024  0.006  -0.000 90  ALA   AAA CB  
724  N  N   . SER   A 90  ? 0.133 0.124 0.178 0.001  0.008  -0.005 91  SER   AAA N   
725  C  CA  . SER   A 90  ? 0.120 0.123 0.178 -0.007 0.003  -0.014 91  SER   AAA CA  
726  C  C   . SER   A 90  ? 0.119 0.126 0.169 -0.005 0.005  -0.015 91  SER   AAA C   
727  O  O   . SER   A 90  ? 0.126 0.132 0.177 -0.001 0.005  -0.017 91  SER   AAA O   
728  C  CB  . SER   A 90  ? 0.122 0.125 0.184 0.002  -0.002 -0.017 91  SER   AAA CB  
729  O  OG  . SER   A 90  ? 0.116 0.154 0.187 0.015  -0.003 -0.022 91  SER   AAA OG  
730  N  N   . VAL   A 91  ? 0.114 0.116 0.203 0.006  -0.002 -0.024 92  VAL   AAA N   
731  C  CA  . VAL   A 91  ? 0.127 0.120 0.220 -0.005 -0.011 -0.016 92  VAL   AAA CA  
732  C  C   . VAL   A 91  ? 0.119 0.146 0.231 0.009  0.017  -0.025 92  VAL   AAA C   
733  O  O   . VAL   A 91  ? 0.120 0.166 0.232 0.014  0.014  -0.039 92  VAL   AAA O   
734  C  CB  . VAL   A 91  ? 0.121 0.155 0.232 -0.002 -0.010 -0.029 92  VAL   AAA CB  
735  C  CG1 . VAL   A 91  ? 0.123 0.187 0.249 0.008  -0.000 -0.036 92  VAL   AAA CG1 
736  C  CG2 . VAL   A 91  ? 0.144 0.143 0.243 0.017  -0.035 -0.037 92  VAL   AAA CG2 
737  N  N   . ASN   A 92  ? 0.135 0.140 0.224 -0.003 0.028  -0.016 93  ASN   AAA N   
738  C  CA  . ASN   A 92  ? 0.162 0.163 0.239 0.006  0.044  -0.007 93  ASN   AAA CA  
739  C  C   . ASN   A 92  ? 0.171 0.139 0.196 0.005  0.044  0.001  93  ASN   AAA C   
740  O  O   . ASN   A 92  ? 0.167 0.176 0.224 0.013  0.050  -0.007 93  ASN   AAA O   
741  C  CB  . ASN   A 92  ? 0.255 0.206 0.275 -0.063 0.073  0.002  93  ASN   AAA CB  
742  C  CG  . ASN   A 92  ? 0.268 0.316 0.330 -0.041 0.085  -0.057 93  ASN   AAA CG  
743  O  OD1 . ASN   A 92  ? 0.258 0.380 0.452 -0.131 0.029  -0.050 93  ASN   AAA OD1 
744  N  ND2 . ASN   A 92  ? 0.606 0.365 0.501 -0.158 0.076  -0.027 93  ASN   AAA ND2 
745  N  N   . CYS   A 93  ? 0.149 0.145 0.185 0.021  0.039  0.011  94  CYS   AAA N   
746  C  CA  . CYS   A 93  ? 0.156 0.145 0.181 0.014  0.031  0.004  94  CYS   AAA CA  
747  C  C   . CYS   A 93  ? 0.150 0.132 0.184 0.010  0.016  -0.003 94  CYS   AAA C   
748  O  O   . CYS   A 93  ? 0.170 0.149 0.173 0.023  0.015  -0.004 94  CYS   AAA O   
749  C  CB  . CYS   A 93  ? 0.157 0.146 0.195 0.030  0.026  0.013  94  CYS   AAA CB  
750  S  SG  . CYS   A 93  ? 0.171 0.173 0.184 0.027  0.018  0.012  94  CYS   AAA SG  
751  N  N   . ALA   A 94  ? 0.141 0.124 0.174 0.010  0.022  -0.006 95  ALA   AAA N   
752  C  CA  . ALA   A 94  ? 0.141 0.129 0.172 0.012  0.014  -0.007 95  ALA   AAA CA  
753  C  C   . ALA   A 94  ? 0.146 0.131 0.161 0.005  0.022  -0.002 95  ALA   AAA C   
754  O  O   . ALA   A 94  ? 0.146 0.129 0.173 0.009  0.024  -0.004 95  ALA   AAA O   
755  C  CB  . ALA   A 94  ? 0.148 0.119 0.181 0.003  0.023  -0.012 95  ALA   AAA CB  
756  N  N   . LYS   A 95  ? 0.139 0.135 0.189 0.005  0.037  -0.006 96  LYS   AAA N   
757  C  CA  . LYS   A 95  ? 0.144 0.140 0.205 0.010  0.042  0.001  96  LYS   AAA CA  
758  C  C   . LYS   A 95  ? 0.154 0.152 0.196 0.012  0.038  -0.003 96  LYS   AAA C   
759  O  O   . LYS   A 95  ? 0.180 0.164 0.210 0.028  0.051  -0.009 96  LYS   AAA O   
760  C  CB  . LYS   A 95  ? 0.143 0.163 0.230 0.008  0.051  -0.006 96  LYS   AAA CB  
761  C  CG  . LYS   A 95  ? 0.129 0.172 0.252 0.007  0.044  -0.025 96  LYS   AAA CG  
762  C  CD  . LYS   A 95  ? 0.177 0.198 0.264 -0.004 0.022  0.007  96  LYS   AAA CD  
763  C  CE  . LYS   A 95  ? 0.155 0.303 0.312 -0.041 0.034  -0.014 96  LYS   AAA CE  
764  N  NZ  . LYS   A 95  ? 0.233 0.411 0.399 -0.074 -0.021 -0.018 96  LYS   AAA NZ  
765  N  N   A LYS   A 96  ? 0.171 0.139 0.190 0.008  0.038  0.007  97  LYS   AAA N   
766  N  N   B LYS   A 96  ? 0.173 0.150 0.196 0.012  0.040  0.009  97  LYS   AAA N   
767  C  CA  A LYS   A 96  ? 0.184 0.149 0.180 0.018  0.033  0.014  97  LYS   AAA CA  
768  C  CA  B LYS   A 96  ? 0.207 0.170 0.179 0.020  0.052  -0.001 97  LYS   AAA CA  
769  C  C   A LYS   A 96  ? 0.181 0.142 0.151 0.026  0.013  0.007  97  LYS   AAA C   
770  C  C   B LYS   A 96  ? 0.202 0.163 0.154 0.034  0.019  -0.001 97  LYS   AAA C   
771  O  O   A LYS   A 96  ? 0.170 0.151 0.151 0.019  0.015  -0.001 97  LYS   AAA O   
772  O  O   B LYS   A 96  ? 0.166 0.178 0.165 0.023  -0.004 -0.014 97  LYS   AAA O   
773  C  CB  A LYS   A 96  ? 0.179 0.157 0.192 0.012  0.028  0.018  97  LYS   AAA CB  
774  C  CB  B LYS   A 96  ? 0.259 0.179 0.184 0.018  0.071  0.032  97  LYS   AAA CB  
775  C  CG  A LYS   A 96  ? 0.238 0.241 0.198 0.030  0.016  0.036  97  LYS   AAA CG  
776  C  CG  B LYS   A 96  ? 0.368 0.175 0.216 -0.001 0.061  0.030  97  LYS   AAA CG  
777  C  CD  A LYS   A 96  ? 0.230 0.259 0.226 0.032  0.047  0.054  97  LYS   AAA CD  
778  C  CD  B LYS   A 96  ? 0.347 0.233 0.299 0.003  0.066  0.062  97  LYS   AAA CD  
779  C  CE  A LYS   A 96  ? 0.344 0.284 0.313 0.009  -0.015 0.046  97  LYS   AAA CE  
780  C  CE  B LYS   A 96  ? 0.442 0.370 0.315 -0.051 0.038  0.038  97  LYS   AAA CE  
781  N  NZ  A LYS   A 96  ? 0.367 0.433 0.343 -0.051 -0.025 0.026  97  LYS   AAA NZ  
782  N  NZ  B LYS   A 96  ? 0.409 0.417 0.492 0.119  0.109  0.082  97  LYS   AAA NZ  
783  N  N   . ILE   A 97  ? 0.174 0.134 0.166 0.023  0.025  0.002  98  ILE   AAA N   
784  C  CA  . ILE   A 97  ? 0.171 0.149 0.166 0.029  0.002  0.002  98  ILE   AAA CA  
785  C  C   . ILE   A 97  ? 0.162 0.139 0.159 0.016  0.014  -0.011 98  ILE   AAA C   
786  O  O   . ILE   A 97  ? 0.212 0.151 0.181 0.025  0.001  -0.011 98  ILE   AAA O   
787  C  CB  . ILE   A 97  ? 0.164 0.136 0.160 0.029  0.001  0.002  98  ILE   AAA CB  
788  C  CG1 . ILE   A 97  ? 0.161 0.149 0.185 0.026  -0.006 -0.006 98  ILE   AAA CG1 
789  C  CG2 . ILE   A 97  ? 0.169 0.152 0.192 0.019  -0.011 -0.013 98  ILE   AAA CG2 
790  C  CD1 . ILE   A 97  ? 0.156 0.169 0.200 0.044  -0.001 0.005  98  ILE   AAA CD1 
791  N  N   . VAL   A 98  ? 0.154 0.128 0.170 0.022  0.007  -0.012 99  VAL   AAA N   
792  C  CA  . VAL   A 98  ? 0.153 0.127 0.184 0.024  0.015  -0.013 99  VAL   AAA CA  
793  C  C   . VAL   A 98  ? 0.185 0.154 0.175 0.037  0.021  -0.005 99  VAL   AAA C   
794  O  O   . VAL   A 98  ? 0.223 0.152 0.203 0.061  0.042  -0.012 99  VAL   AAA O   
795  C  CB  . VAL   A 98  ? 0.122 0.130 0.181 0.015  0.026  -0.006 99  VAL   AAA CB  
796  C  CG1 . VAL   A 98  ? 0.137 0.152 0.193 0.014  0.038  0.003  99  VAL   AAA CG1 
797  C  CG2 . VAL   A 98  ? 0.149 0.137 0.196 0.011  0.012  -0.004 99  VAL   AAA CG2 
798  N  N   . SER   A 99  ? 0.213 0.163 0.193 0.042  0.054  -0.006 100 SER   AAA N   
799  C  CA  . SER   A 99  ? 0.250 0.203 0.222 0.035  0.079  0.002  100 SER   AAA CA  
800  C  C   . SER   A 99  ? 0.283 0.233 0.205 0.042  0.061  -0.001 100 SER   AAA C   
801  O  O   . SER   A 99  ? 0.344 0.287 0.231 0.043  0.082  -0.026 100 SER   AAA O   
802  C  CB  . SER   A 99  ? 0.231 0.246 0.208 0.027  0.092  -0.009 100 SER   AAA CB  
803  O  OG  . SER   A 99  ? 0.256 0.273 0.273 0.025  0.086  -0.019 100 SER   AAA OG  
804  N  N   . ASP   A 100 ? 0.316 0.194 0.228 0.037  0.017  0.005  101 ASP   AAA N   
805  C  CA  . ASP   A 100 ? 0.390 0.250 0.250 0.029  -0.000 -0.013 101 ASP   AAA CA  
806  C  C   . ASP   A 100 ? 0.443 0.253 0.259 0.096  -0.058 -0.038 101 ASP   AAA C   
807  O  O   . ASP   A 100 ? 0.508 0.324 0.261 0.005  -0.047 -0.024 101 ASP   AAA O   
808  C  CB  . ASP   A 100 ? 0.364 0.321 0.250 0.046  -0.086 -0.009 101 ASP   AAA CB  
809  C  CG  . ASP   A 100 ? 0.349 0.380 0.355 0.070  -0.007 0.010  101 ASP   AAA CG  
810  O  OD1 . ASP   A 100 ? 0.438 0.330 0.344 0.054  -0.050 -0.061 101 ASP   AAA OD1 
811  O  OD2 . ASP   A 100 ? 0.390 0.425 0.442 0.128  -0.031 -0.100 101 ASP   AAA OD2 
812  N  N   . GLY   A 101 ? 0.419 0.222 0.204 0.015  0.003  0.033  102 GLY   AAA N   
813  C  CA  . GLY   A 101 ? 0.473 0.226 0.230 0.088  0.051  -0.002 102 GLY   AAA CA  
814  C  C   . GLY   A 101 ? 0.427 0.214 0.219 0.089  0.035  -0.002 102 GLY   AAA C   
815  O  O   . GLY   A 101 ? 0.395 0.209 0.217 0.068  0.015  -0.027 102 GLY   AAA O   
816  N  N   . ASN   A 102 ? 0.423 0.210 0.195 0.076  0.010  -0.028 103 ASN   AAA N   
817  C  CA  . ASN   A 102 ? 0.299 0.246 0.186 0.084  -0.010 -0.034 103 ASN   AAA CA  
818  C  C   . ASN   A 102 ? 0.208 0.160 0.186 0.048  0.012  -0.040 103 ASN   AAA C   
819  O  O   . ASN   A 102 ? 0.175 0.181 0.185 0.019  0.022  -0.029 103 ASN   AAA O   
820  C  CB  . ASN   A 102 ? 0.335 0.636 0.295 0.113  -0.083 -0.089 103 ASN   AAA CB  
821  C  CG  . ASN   A 102 ? 0.488 0.703 0.349 0.085  -0.133 -0.079 103 ASN   AAA CG  
822  O  OD1 . ASN   A 102 ? 0.533 0.622 0.448 0.028  -0.152 -0.050 103 ASN   AAA OD1 
823  N  ND2 . ASN   A 102 ? 0.386 1.053 0.625 0.154  -0.242 0.045  103 ASN   AAA ND2 
824  N  N   . GLY   A 103 ? 0.224 0.139 0.183 0.031  0.044  -0.009 104 GLY   AAA N   
825  C  CA  . GLY   A 103 ? 0.184 0.137 0.187 0.005  0.048  -0.022 104 GLY   AAA CA  
826  C  C   . GLY   A 103 ? 0.142 0.116 0.184 0.029  0.021  -0.014 104 GLY   AAA C   
827  O  O   . GLY   A 103 ? 0.203 0.147 0.165 0.053  0.019  -0.007 104 GLY   AAA O   
828  N  N   . MET   A 104 ? 0.118 0.114 0.161 0.021  0.018  -0.006 105 MET   AAA N   
829  C  CA  . MET   A 104 ? 0.105 0.109 0.157 0.017  0.018  -0.011 105 MET   AAA CA  
830  C  C   . MET   A 104 ? 0.112 0.113 0.146 0.016  0.010  -0.014 105 MET   AAA C   
831  O  O   . MET   A 104 ? 0.107 0.114 0.162 0.015  0.015  -0.011 105 MET   AAA O   
832  C  CB  . MET   A 104 ? 0.107 0.105 0.172 0.006  0.021  -0.012 105 MET   AAA CB  
833  C  CG  . MET   A 104 ? 0.104 0.112 0.162 0.013  0.012  -0.016 105 MET   AAA CG  
834  S  SD  . MET   A 104 ? 0.121 0.129 0.171 0.011  0.006  -0.010 105 MET   AAA SD  
835  C  CE  . MET   A 104 ? 0.143 0.126 0.171 0.014  0.005  -0.016 105 MET   AAA CE  
836  N  N   . ASN   A 105 ? 0.108 0.131 0.169 0.015  0.007  -0.025 106 ASN   AAA N   
837  C  CA  . ASN   A 105 ? 0.106 0.129 0.185 0.009  -0.003 -0.019 106 ASN   AAA CA  
838  C  C   . ASN   A 105 ? 0.122 0.161 0.178 -0.002 -0.004 -0.025 106 ASN   AAA C   
839  O  O   . ASN   A 105 ? 0.120 0.162 0.231 0.006  -0.023 -0.021 106 ASN   AAA O   
840  C  CB  . ASN   A 105 ? 0.125 0.151 0.199 -0.000 -0.014 -0.031 106 ASN   AAA CB  
841  C  CG  . ASN   A 105 ? 0.133 0.135 0.194 0.012  -0.006 -0.038 106 ASN   AAA CG  
842  O  OD1 . ASN   A 105 ? 0.145 0.166 0.201 -0.005 0.006  -0.029 106 ASN   AAA OD1 
843  N  ND2 . ASN   A 105 ? 0.181 0.150 0.227 0.048  0.039  -0.001 106 ASN   AAA ND2 
844  N  N   . ALA   A 106 ? 0.140 0.166 0.177 0.023  0.007  -0.002 107 ALA   AAA N   
845  C  CA  . ALA   A 106 ? 0.171 0.190 0.165 0.037  -0.004 0.014  107 ALA   AAA CA  
846  C  C   . ALA   A 106 ? 0.143 0.156 0.184 0.049  0.004  0.013  107 ALA   AAA C   
847  O  O   . ALA   A 106 ? 0.170 0.217 0.220 0.071  -0.017 0.011  107 ALA   AAA O   
848  C  CB  . ALA   A 106 ? 0.226 0.189 0.183 0.049  0.031  0.044  107 ALA   AAA CB  
849  N  N   . TRP   A 107 ? 0.112 0.132 0.165 0.022  0.008  0.007  108 TRP   AAA N   
850  C  CA  . TRP   A 107 ? 0.108 0.141 0.172 0.024  0.028  0.023  108 TRP   AAA CA  
851  C  C   . TRP   A 107 ? 0.108 0.162 0.182 0.007  0.010  0.034  108 TRP   AAA C   
852  O  O   . TRP   A 107 ? 0.109 0.141 0.184 0.005  0.007  0.030  108 TRP   AAA O   
853  C  CB  . TRP   A 107 ? 0.123 0.133 0.163 0.027  0.030  0.012  108 TRP   AAA CB  
854  C  CG  . TRP   A 107 ? 0.123 0.124 0.150 0.034  0.020  -0.001 108 TRP   AAA CG  
855  C  CD1 . TRP   A 107 ? 0.139 0.134 0.181 0.031  0.041  -0.009 108 TRP   AAA CD1 
856  C  CD2 . TRP   A 107 ? 0.125 0.109 0.152 0.020  0.015  0.002  108 TRP   AAA CD2 
857  N  NE1 . TRP   A 107 ? 0.158 0.119 0.209 0.037  0.030  -0.017 108 TRP   AAA NE1 
858  C  CE2 . TRP   A 107 ? 0.133 0.115 0.154 0.029  0.018  -0.006 108 TRP   AAA CE2 
859  C  CE3 . TRP   A 107 ? 0.124 0.110 0.189 0.027  0.023  0.001  108 TRP   AAA CE3 
860  C  CZ2 . TRP   A 107 ? 0.144 0.109 0.176 0.024  0.003  0.001  108 TRP   AAA CZ2 
861  C  CZ3 . TRP   A 107 ? 0.132 0.108 0.184 0.018  0.030  -0.009 108 TRP   AAA CZ3 
862  C  CH2 . TRP   A 107 ? 0.142 0.117 0.168 0.018  0.013  0.009  108 TRP   AAA CH2 
863  N  N   . VAL   A 108 ? 0.114 0.202 0.206 0.002  -0.013 0.057  109 VAL   AAA N   
864  C  CA  . VAL   A 108 ? 0.139 0.218 0.219 -0.028 -0.023 0.063  109 VAL   AAA CA  
865  C  C   . VAL   A 108 ? 0.091 0.198 0.170 -0.027 -0.008 0.040  109 VAL   AAA C   
866  O  O   . VAL   A 108 ? 0.104 0.195 0.236 -0.035 -0.012 0.039  109 VAL   AAA O   
867  C  CB  A VAL   A 108 ? 0.166 0.214 0.216 -0.028 -0.045 0.064  109 VAL   AAA CB  
868  C  CB  B VAL   A 108 ? 0.169 0.421 0.321 -0.037 -0.046 0.104  109 VAL   AAA CB  
869  C  CG1 A VAL   A 108 ? 0.120 0.217 0.285 -0.033 -0.063 0.064  109 VAL   AAA CG1 
870  C  CG1 B VAL   A 108 ? 0.233 0.406 0.380 -0.017 -0.081 0.070  109 VAL   AAA CG1 
871  C  CG2 A VAL   A 108 ? 0.120 0.231 0.186 -0.037 -0.031 0.040  109 VAL   AAA CG2 
872  C  CG2 B VAL   A 108 ? 0.169 0.270 0.309 -0.028 0.006  -0.015 109 VAL   AAA CG2 
873  N  N   . ALA   A 109 ? 0.115 0.186 0.191 0.007  0.006  0.024  110 ALA   AAA N   
874  C  CA  . ALA   A 109 ? 0.127 0.192 0.195 -0.001 0.030  0.051  110 ALA   AAA CA  
875  C  C   . ALA   A 109 ? 0.119 0.146 0.182 0.005  0.015  0.026  110 ALA   AAA C   
876  O  O   . ALA   A 109 ? 0.137 0.157 0.175 0.005  0.013  0.031  110 ALA   AAA O   
877  C  CB  . ALA   A 109 ? 0.166 0.204 0.210 0.041  0.041  0.036  110 ALA   AAA CB  
878  N  N   . TRP   A 110 ? 0.104 0.147 0.178 0.008  0.012  0.032  111 TRP   AAA N   
879  C  CA  . TRP   A 110 ? 0.101 0.127 0.182 -0.001 -0.002 0.022  111 TRP   AAA CA  
880  C  C   . TRP   A 110 ? 0.087 0.135 0.171 -0.009 0.004  0.016  111 TRP   AAA C   
881  O  O   . TRP   A 110 ? 0.109 0.126 0.176 -0.006 -0.002 0.023  111 TRP   AAA O   
882  C  CB  . TRP   A 110 ? 0.101 0.131 0.175 -0.006 -0.003 0.025  111 TRP   AAA CB  
883  C  CG  . TRP   A 110 ? 0.101 0.114 0.170 -0.007 -0.003 0.020  111 TRP   AAA CG  
884  C  CD1 . TRP   A 110 ? 0.103 0.124 0.162 0.003  -0.002 0.007  111 TRP   AAA CD1 
885  C  CD2 . TRP   A 110 ? 0.098 0.129 0.161 -0.014 -0.002 0.011  111 TRP   AAA CD2 
886  N  NE1 . TRP   A 110 ? 0.101 0.123 0.179 0.000  -0.014 0.006  111 TRP   AAA NE1 
887  C  CE2 . TRP   A 110 ? 0.095 0.110 0.179 -0.004 0.004  0.012  111 TRP   AAA CE2 
888  C  CE3 . TRP   A 110 ? 0.110 0.138 0.174 -0.025 0.008  0.023  111 TRP   AAA CE3 
889  C  CZ2 . TRP   A 110 ? 0.125 0.139 0.184 -0.007 0.008  0.011  111 TRP   AAA CZ2 
890  C  CZ3 . TRP   A 110 ? 0.140 0.152 0.177 -0.021 0.011  -0.006 111 TRP   AAA CZ3 
891  C  CH2 . TRP   A 110 ? 0.133 0.140 0.208 -0.011 0.023  -0.014 111 TRP   AAA CH2 
892  N  N   . ARG   A 111 ? 0.106 0.147 0.177 -0.012 -0.003 0.013  112 ARG   AAA N   
893  C  CA  . ARG   A 111 ? 0.120 0.179 0.180 -0.029 0.003  -0.004 112 ARG   AAA CA  
894  C  C   . ARG   A 111 ? 0.126 0.141 0.194 -0.024 0.002  0.003  112 ARG   AAA C   
895  O  O   . ARG   A 111 ? 0.137 0.151 0.234 -0.020 0.009  0.005  112 ARG   AAA O   
896  C  CB  . ARG   A 111 ? 0.176 0.241 0.224 -0.042 -0.034 -0.030 112 ARG   AAA CB  
897  C  CG  . ARG   A 111 ? 0.180 0.330 0.270 -0.067 0.005  -0.079 112 ARG   AAA CG  
898  C  CD  . ARG   A 111 ? 0.260 0.651 0.219 -0.097 0.030  -0.105 112 ARG   AAA CD  
899  N  NE  . ARG   A 111 ? 0.319 0.490 0.281 -0.055 -0.069 0.027  112 ARG   AAA NE  
900  C  CZ  . ARG   A 111 ? 0.277 0.518 0.370 -0.086 0.046  0.066  112 ARG   AAA CZ  
901  N  NH1 . ARG   A 111 ? 0.334 0.520 0.387 -0.057 -0.075 0.125  112 ARG   AAA NH1 
902  N  NH2 . ARG   A 111 ? 0.288 0.584 0.305 -0.063 0.048  0.020  112 ARG   AAA NH2 
903  N  N   . ASN   A 112 ? 0.121 0.150 0.182 -0.026 0.009  0.015  113 ASN   AAA N   
904  C  CA  . ASN   A 112 ? 0.123 0.169 0.199 -0.038 0.008  0.029  113 ASN   AAA CA  
905  C  C   . ASN   A 112 ? 0.139 0.154 0.199 -0.029 0.007  0.036  113 ASN   AAA C   
906  O  O   . ASN   A 112 ? 0.159 0.177 0.215 -0.039 -0.003 0.049  113 ASN   AAA O   
907  C  CB  . ASN   A 112 ? 0.119 0.184 0.202 -0.041 0.009  0.025  113 ASN   AAA CB  
908  C  CG  . ASN   A 112 ? 0.130 0.197 0.204 -0.037 0.018  0.016  113 ASN   AAA CG  
909  O  OD1 . ASN   A 112 ? 0.156 0.242 0.238 -0.019 -0.004 -0.040 113 ASN   AAA OD1 
910  N  ND2 . ASN   A 112 ? 0.157 0.192 0.183 -0.029 0.003  0.031  113 ASN   AAA ND2 
911  N  N   . ARG   A 113 ? 0.134 0.152 0.194 -0.034 -0.000 0.018  114 ARG   AAA N   
912  C  CA  . ARG   A 113 ? 0.120 0.169 0.200 -0.031 0.018  0.030  114 ARG   AAA CA  
913  C  C   . ARG   A 113 ? 0.144 0.156 0.183 0.004  -0.008 0.031  114 ARG   AAA C   
914  O  O   . ARG   A 113 ? 0.152 0.246 0.194 0.011  -0.005 0.036  114 ARG   AAA O   
915  C  CB  . ARG   A 113 ? 0.115 0.186 0.187 -0.013 0.009  0.032  114 ARG   AAA CB  
916  C  CG  . ARG   A 113 ? 0.143 0.155 0.199 -0.028 -0.004 0.018  114 ARG   AAA CG  
917  C  CD  . ARG   A 113 ? 0.142 0.178 0.221 -0.039 0.017  0.014  114 ARG   AAA CD  
918  N  NE  . ARG   A 113 ? 0.118 0.175 0.206 -0.030 0.012  -0.001 114 ARG   AAA NE  
919  C  CZ  . ARG   A 113 ? 0.128 0.173 0.204 -0.056 0.019  -0.001 114 ARG   AAA CZ  
920  N  NH1 . ARG   A 113 ? 0.131 0.170 0.230 -0.036 0.035  -0.006 114 ARG   AAA NH1 
921  N  NH2 . ARG   A 113 ? 0.144 0.184 0.223 -0.044 0.041  -0.011 114 ARG   AAA NH2 
922  N  N   . CYS   A 114 ? 0.123 0.131 0.170 -0.004 -0.001 0.024  115 CYS   AAA N   
923  C  CA  . CYS   A 114 ? 0.123 0.128 0.172 0.004  0.004  0.006  115 CYS   AAA CA  
924  C  C   . CYS   A 114 ? 0.137 0.115 0.185 0.001  -0.003 0.016  115 CYS   AAA C   
925  O  O   . CYS   A 114 ? 0.141 0.138 0.200 0.021  -0.018 0.011  115 CYS   AAA O   
926  C  CB  . CYS   A 114 ? 0.127 0.115 0.175 0.000  -0.007 0.012  115 CYS   AAA CB  
927  S  SG  . CYS   A 114 ? 0.120 0.120 0.186 0.010  -0.020 0.010  115 CYS   AAA SG  
928  N  N   . LYS   A 115 ? 0.131 0.122 0.187 0.013  -0.004 -0.004 116 LYS   AAA N   
929  C  CA  . LYS   A 115 ? 0.125 0.145 0.184 0.012  0.012  0.009  116 LYS   AAA CA  
930  C  C   . LYS   A 115 ? 0.156 0.169 0.184 0.031  0.009  -0.013 116 LYS   AAA C   
931  O  O   . LYS   A 115 ? 0.200 0.132 0.225 0.018  0.007  0.014  116 LYS   AAA O   
932  C  CB  . LYS   A 115 ? 0.128 0.141 0.201 0.001  0.005  0.002  116 LYS   AAA CB  
933  C  CG  . LYS   A 115 ? 0.143 0.141 0.213 0.006  0.011  0.003  116 LYS   AAA CG  
934  C  CD  . LYS   A 115 ? 0.143 0.153 0.209 -0.013 0.020  -0.013 116 LYS   AAA CD  
935  C  CE  . LYS   A 115 ? 0.160 0.184 0.209 0.026  0.014  -0.010 116 LYS   AAA CE  
936  N  NZ  . LYS   A 115 ? 0.168 0.162 0.218 -0.010 0.026  -0.008 116 LYS   AAA NZ  
937  N  N   . GLY   A 116 ? 0.193 0.245 0.242 0.098  0.009  -0.010 117 GLY   AAA N   
938  C  CA  . GLY   A 116 ? 0.302 0.234 0.289 0.145  -0.044 -0.028 117 GLY   AAA CA  
939  C  C   . GLY   A 116 ? 0.350 0.207 0.283 0.090  -0.057 -0.012 117 GLY   AAA C   
940  O  O   . GLY   A 116 ? 0.640 0.188 0.369 0.208  -0.117 0.023  117 GLY   AAA O   
941  N  N   . THR   A 117 ? 0.241 0.186 0.211 0.046  -0.029 0.013  118 THR   AAA N   
942  C  CA  . THR   A 117 ? 0.263 0.144 0.237 0.023  -0.006 0.047  118 THR   AAA CA  
943  C  C   . THR   A 117 ? 0.249 0.168 0.236 0.027  -0.020 0.039  118 THR   AAA C   
944  O  O   . THR   A 117 ? 0.235 0.192 0.260 0.041  -0.011 0.014  118 THR   AAA O   
945  C  CB  . THR   A 117 ? 0.271 0.170 0.231 0.010  0.019  0.017  118 THR   AAA CB  
946  O  OG1 . THR   A 117 ? 0.233 0.155 0.214 0.023  -0.018 0.022  118 THR   AAA OG1 
947  C  CG2 . THR   A 117 ? 0.246 0.186 0.262 0.019  0.010  0.014  118 THR   AAA CG2 
948  N  N   . ASP   A 118 ? 0.336 0.190 0.261 0.008  -0.039 0.073  119 ASP   AAA N   
949  C  CA  . ASP   A 118 ? 0.296 0.203 0.311 0.037  -0.072 0.057  119 ASP   AAA CA  
950  C  C   . ASP   A 118 ? 0.270 0.205 0.254 0.023  -0.026 0.047  119 ASP   AAA C   
951  O  O   . ASP   A 118 ? 0.359 0.227 0.265 0.010  -0.020 0.034  119 ASP   AAA O   
952  C  CB  . ASP   A 118 ? 0.476 0.233 0.327 0.022  -0.129 0.100  119 ASP   AAA CB  
953  C  CG  . ASP   A 118 ? 0.402 0.512 0.575 -0.104 -0.049 -0.075 119 ASP   AAA CG  
954  O  OD1 . ASP   A 118 ? 0.442 0.547 0.584 0.057  -0.104 0.035  119 ASP   AAA OD1 
955  O  OD2 . ASP   A 118 ? 0.971 0.741 0.607 -0.244 -0.058 -0.042 119 ASP   AAA OD2 
956  N  N   . VAL   A 119 ? 0.280 0.174 0.239 0.006  -0.031 0.020  120 VAL   AAA N   
957  C  CA  . VAL   A 119 ? 0.240 0.172 0.257 0.030  -0.015 0.032  120 VAL   AAA CA  
958  C  C   . VAL   A 119 ? 0.204 0.179 0.268 0.022  -0.021 0.031  120 VAL   AAA C   
959  O  O   . VAL   A 119 ? 0.220 0.181 0.258 0.038  -0.019 0.019  120 VAL   AAA O   
960  C  CB  . VAL   A 119 ? 0.249 0.182 0.274 0.021  -0.017 0.029  120 VAL   AAA CB  
961  C  CG1 . VAL   A 119 ? 0.250 0.175 0.273 0.004  -0.034 0.020  120 VAL   AAA CG1 
962  C  CG2 . VAL   A 119 ? 0.235 0.259 0.254 0.018  0.006  0.030  120 VAL   AAA CG2 
963  N  N   . GLN   A 120 ? 0.234 0.183 0.319 0.038  -0.028 -0.005 121 GLN   AAA N   
964  C  CA  . GLN   A 120 ? 0.193 0.242 0.357 0.009  -0.053 0.012  121 GLN   AAA CA  
965  C  C   . GLN   A 120 ? 0.206 0.208 0.321 0.037  -0.049 0.033  121 GLN   AAA C   
966  O  O   . GLN   A 120 ? 0.226 0.219 0.307 0.009  -0.091 0.035  121 GLN   AAA O   
967  C  CB  . GLN   A 120 ? 0.219 0.385 0.526 0.046  -0.036 -0.007 121 GLN   AAA CB  
968  C  CG  . GLN   A 120 ? 0.296 0.488 0.673 0.083  -0.077 -0.112 121 GLN   AAA CG  
969  C  CD  . GLN   A 120 ? 0.599 0.658 0.693 -0.012 -0.031 -0.024 121 GLN   AAA CD  
970  O  OE1 . GLN   A 120 ? 0.702 0.681 1.109 0.027  0.048  0.161  121 GLN   AAA OE1 
971  N  NE2 . GLN   A 120 ? 0.490 0.635 0.679 0.117  -0.312 -0.011 121 GLN   AAA NE2 
972  N  N   . ALA   A 121 ? 0.223 0.197 0.276 0.021  -0.070 0.049  122 ALA   AAA N   
973  C  CA  . ALA   A 121 ? 0.263 0.206 0.241 0.009  -0.062 0.039  122 ALA   AAA CA  
974  C  C   . ALA   A 121 ? 0.203 0.220 0.209 0.017  -0.065 0.020  122 ALA   AAA C   
975  O  O   . ALA   A 121 ? 0.280 0.238 0.199 -0.005 -0.071 0.023  122 ALA   AAA O   
976  C  CB  . ALA   A 121 ? 0.352 0.249 0.285 -0.016 -0.041 0.054  122 ALA   AAA CB  
977  N  N   . TRP   A 122 ? 0.198 0.211 0.198 0.004  -0.058 0.023  123 TRP   AAA N   
978  C  CA  . TRP   A 122 ? 0.181 0.206 0.206 0.018  -0.048 0.035  123 TRP   AAA CA  
979  C  C   . TRP   A 122 ? 0.178 0.193 0.236 0.019  -0.057 0.014  123 TRP   AAA C   
980  O  O   . TRP   A 122 ? 0.202 0.200 0.265 0.025  -0.075 0.001  123 TRP   AAA O   
981  C  CB  . TRP   A 122 ? 0.177 0.188 0.194 0.021  -0.038 0.012  123 TRP   AAA CB  
982  C  CG  . TRP   A 122 ? 0.179 0.197 0.205 0.014  -0.048 0.014  123 TRP   AAA CG  
983  C  CD1 . TRP   A 122 ? 0.198 0.225 0.197 0.007  -0.048 0.004  123 TRP   AAA CD1 
984  C  CD2 . TRP   A 122 ? 0.176 0.186 0.218 -0.002 -0.054 0.047  123 TRP   AAA CD2 
985  N  NE1 . TRP   A 122 ? 0.210 0.222 0.222 -0.018 -0.054 0.026  123 TRP   AAA NE1 
986  C  CE2 . TRP   A 122 ? 0.181 0.211 0.220 0.011  -0.045 0.052  123 TRP   AAA CE2 
987  C  CE3 . TRP   A 122 ? 0.180 0.220 0.269 0.032  -0.027 0.069  123 TRP   AAA CE3 
988  C  CZ2 . TRP   A 122 ? 0.193 0.229 0.330 -0.015 -0.009 0.062  123 TRP   AAA CZ2 
989  C  CZ3 . TRP   A 122 ? 0.232 0.189 0.424 0.039  0.010  0.059  123 TRP   AAA CZ3 
990  C  CH2 . TRP   A 122 ? 0.170 0.217 0.425 0.014  0.035  0.049  123 TRP   AAA CH2 
991  N  N   . ILE   A 123 ? 0.167 0.180 0.266 0.021  -0.052 0.026  124 ILE   AAA N   
992  C  CA  . ILE   A 123 ? 0.180 0.211 0.268 0.016  -0.074 0.003  124 ILE   AAA CA  
993  C  C   . ILE   A 123 ? 0.170 0.214 0.273 0.014  -0.068 -0.001 124 ILE   AAA C   
994  O  O   . ILE   A 123 ? 0.194 0.241 0.272 0.007  -0.093 0.030  124 ILE   AAA O   
995  C  CB  . ILE   A 123 ? 0.195 0.207 0.291 -0.023 -0.051 0.001  124 ILE   AAA CB  
996  C  CG1 . ILE   A 123 ? 0.300 0.257 0.335 -0.010 0.031  -0.003 124 ILE   AAA CG1 
997  C  CG2 . ILE   A 123 ? 0.290 0.222 0.259 -0.013 -0.029 0.027  124 ILE   AAA CG2 
998  C  CD1 . ILE   A 123 ? 0.328 0.293 0.437 0.022  0.087  0.008  124 ILE   AAA CD1 
999  N  N   . ARG   A 124 ? 0.225 0.229 0.297 -0.016 -0.103 0.042  125 ARG   AAA N   
1000 C  CA  . ARG   A 124 ? 0.243 0.349 0.272 -0.005 -0.139 0.058  125 ARG   AAA CA  
1001 C  C   . ARG   A 124 ? 0.288 0.371 0.228 0.001  -0.079 0.023  125 ARG   AAA C   
1002 O  O   . ARG   A 124 ? 0.309 0.437 0.264 0.008  -0.056 0.013  125 ARG   AAA O   
1003 C  CB  . ARG   A 124 ? 0.545 0.495 0.695 -0.391 0.324  -0.292 125 ARG   AAA CB  
1004 C  CG  . ARG   A 124 ? 0.773 0.963 0.357 -0.461 0.188  -0.314 125 ARG   AAA CG  
1005 C  CD  . ARG   A 124 ? 0.835 1.077 1.455 -0.339 0.208  -0.182 125 ARG   AAA CD  
1006 N  NE  . ARG   A 124 ? 1.123 0.951 1.455 -0.420 0.070  -0.218 125 ARG   AAA NE  
1007 C  CZ  . ARG   A 124 ? 1.236 1.103 1.178 -0.323 -0.092 -0.243 125 ARG   AAA CZ  
1008 N  NH1 . ARG   A 124 ? 1.298 0.988 1.084 0.144  -0.349 0.039  125 ARG   AAA NH1 
1009 N  NH2 . ARG   A 124 ? 1.388 1.090 1.174 -0.516 0.206  -0.309 125 ARG   AAA NH2 
1010 N  N   . GLY   A 125 ? 0.300 0.352 0.279 0.012  -0.153 0.070  126 GLY   AAA N   
1011 C  CA  . GLY   A 125 ? 0.386 0.380 0.268 0.062  -0.124 0.040  126 GLY   AAA CA  
1012 C  C   . GLY   A 125 ? 0.310 0.335 0.262 0.031  -0.102 -0.030 126 GLY   AAA C   
1013 O  O   . GLY   A 125 ? 0.576 0.356 0.287 0.030  -0.153 -0.040 126 GLY   AAA O   
1014 N  N   . CYS   A 126 ? 0.219 0.279 0.274 -0.003 -0.103 -0.003 127 CYS   AAA N   
1015 C  CA  . CYS   A 126 ? 0.337 0.279 0.321 -0.001 -0.088 -0.031 127 CYS   AAA CA  
1016 C  C   . CYS   A 126 ? 0.268 0.182 0.357 0.030  -0.123 0.016  127 CYS   AAA C   
1017 O  O   . CYS   A 126 ? 0.244 0.210 0.334 0.026  -0.113 0.020  127 CYS   AAA O   
1018 C  CB  . CYS   A 126 ? 0.230 0.224 0.324 0.010  -0.114 -0.000 127 CYS   AAA CB  
1019 S  SG  . CYS   A 126 ? 0.204 0.248 0.285 0.034  -0.117 0.004  127 CYS   AAA SG  
1020 N  N   . ARG   A 127 ? 0.254 0.217 0.460 0.031  -0.200 -0.001 128 ARG   AAA N   
1021 C  CA  . ARG   A 127 ? 0.578 0.276 1.205 -0.253 -0.023 -0.060 128 ARG   AAA CA  
1022 C  C   . ARG   A 127 ? 1.306 0.534 0.635 -0.483 -0.279 0.050  128 ARG   AAA C   
1023 O  O   . ARG   A 127 ? 0.982 0.735 1.918 -0.330 -0.141 -0.038 128 ARG   AAA O   
1024 C  CB  . ARG   A 127 ? 0.591 0.366 0.610 -0.091 -0.128 -0.023 128 ARG   AAA CB  
1025 C  CG  . ARG   A 127 ? 0.462 0.263 0.561 -0.055 -0.257 0.036  128 ARG   AAA CG  
1026 C  CD  . ARG   A 127 ? 0.475 0.249 0.469 -0.192 -0.140 0.135  128 ARG   AAA CD  
1027 N  NE  . ARG   A 127 ? 0.536 0.295 0.498 -0.135 -0.087 0.027  128 ARG   AAA NE  
1028 C  CZ  . ARG   A 127 ? 0.499 0.372 0.391 -0.126 -0.115 0.055  128 ARG   AAA CZ  
1029 N  NH1 . ARG   A 127 ? 0.591 0.477 0.366 -0.044 -0.091 0.143  128 ARG   AAA NH1 
1030 N  NH2 . ARG   A 127 ? 0.733 0.535 0.395 -0.035 -0.103 0.043  128 ARG   AAA NH2 
1031 N  N   . LEU   A 128 ? 1.866 0.320 1.069 -0.160 0.424  -0.226 129 LEU   AAA N   
1032 C  CA  . LEU   A 128 ? 1.125 0.978 0.602 0.563  -0.473 -0.749 129 LEU   AAA CA  
1033 C  C   . LEU   A 128 ? 2.108 0.517 1.386 -0.681 0.448  0.387  129 LEU   AAA C   
1034 O  O   . LEU   A 128 ? 1.100 0.656 1.126 -0.150 -0.190 0.304  129 LEU   AAA O   
1035 C  CB  . LEU   A 128 ? 0.729 0.841 0.595 -0.738 -0.065 -0.151 129 LEU   AAA CB  
1036 C  CG  . LEU   A 128 ? 0.904 1.006 0.532 0.654  -0.261 -0.424 129 LEU   AAA CG  
1037 C  CD1 . LEU   A 128 ? 0.837 0.286 0.626 0.234  -0.272 0.001  129 LEU   AAA CD1 
1038 C  CD2 . LEU   A 128 ? 1.012 0.177 0.644 0.218  -0.213 -0.177 129 LEU   AAA CD2 
1039 O  OXT . LEU   A 128 ? 2.123 0.638 1.385 -0.039 -0.369 0.150  129 LEU   AAA OXT 
1040 C  C   . A1IE3 B .   ? 0.132 0.165 0.180 0.022  -0.044 -0.022 201 A1IE3 AAA C   
1041 N  N   . A1IE3 B .   ? 0.165 0.148 0.221 0.023  -0.038 -0.027 201 A1IE3 AAA N   
1042 O  O   . A1IE3 B .   ? 0.149 0.158 0.178 0.015  -0.047 -0.037 201 A1IE3 AAA O   
1043 C  CA  . A1IE3 B .   ? 0.160 0.161 0.239 0.012  -0.051 -0.041 201 A1IE3 AAA CA  
1044 C  CB  . A1IE3 B .   ? 0.158 0.194 0.257 -0.007 -0.045 -0.046 201 A1IE3 AAA CB  
1045 C  CG  . A1IE3 B .   ? 0.139 0.241 0.276 -0.008 -0.045 -0.051 201 A1IE3 AAA CG  
1046 C  CD  . A1IE3 B .   ? 0.165 0.239 0.296 -0.021 -0.037 -0.041 201 A1IE3 AAA CD  
1047 C  CE  . A1IE3 B .   ? 0.164 0.323 0.303 -0.025 -0.054 -0.066 201 A1IE3 AAA CE  
1048 N  NZ  . A1IE3 B .   ? 0.169 0.334 0.328 -0.056 -0.049 -0.058 201 A1IE3 AAA NZ  
1049 C  C1  . A1IE3 B .   ? 0.145 0.230 0.244 -0.037 -0.030 -0.057 201 A1IE3 AAA C1  
1050 C  C2  . A1IE3 B .   ? 0.142 0.196 0.248 -0.008 -0.026 -0.082 201 A1IE3 AAA C2  
1051 C  C3  . A1IE3 B .   ? 0.158 0.169 0.209 -0.031 -0.021 -0.034 201 A1IE3 AAA C3  
1052 C  C4  . A1IE3 B .   ? 0.171 0.173 0.222 -0.019 -0.054 -0.049 201 A1IE3 AAA C4  
1053 O  O5  . A1IE3 B .   ? 0.153 0.206 0.273 -0.053 -0.018 -0.049 201 A1IE3 AAA O5  
1054 O  O3  . A1IE3 B .   ? 0.148 0.166 0.204 -0.022 -0.025 -0.061 201 A1IE3 AAA O3  
1055 O  O4  . A1IE3 B .   ? 0.153 0.169 0.228 -0.045 -0.023 -0.051 201 A1IE3 AAA O4  
1056 V  V1  . A1IE3 B .   ? 0.147 0.150 0.215 -0.034 -0.027 -0.048 201 A1IE3 AAA V1  
1057 O  O6  . A1IE3 B .   ? 0.128 0.158 0.204 -0.028 -0.032 -0.050 201 A1IE3 AAA O6  
1058 O  O7  . A1IE3 B .   ? 0.184 0.152 0.217 -0.011 -0.044 -0.052 201 A1IE3 AAA O7  
1059 O  O8  . A1IE3 B .   ? 0.141 0.147 0.227 -0.033 -0.024 -0.042 201 A1IE3 AAA O8  
1060 O  O9  . A1IE3 B .   ? 0.165 0.160 0.227 -0.029 -0.023 -0.048 201 A1IE3 AAA O9  
1061 C  C8  . A1IE3 B .   ? 0.165 0.160 0.202 -0.025 -0.037 -0.031 201 A1IE3 AAA C8  
1062 C  C9  . A1IE3 B .   ? 0.144 0.186 0.231 -0.020 -0.038 -0.035 201 A1IE3 AAA C9  
1063 O  O15 . A1IE3 B .   ? 0.159 0.175 0.247 -0.028 -0.025 -0.018 201 A1IE3 AAA O15 
1064 C  C12 . A1IE3 B .   ? 0.192 0.232 0.238 -0.002 0.003  -0.020 201 A1IE3 AAA C12 
1065 C  C13 . A1IE3 B .   ? 0.177 0.240 0.232 -0.001 -0.022 -0.051 201 A1IE3 AAA C13 
1066 V  V2  . A1IE3 B .   ? 0.185 0.209 0.264 -0.076 0.007  -0.046 201 A1IE3 AAA V2  
1067 O  O11 . A1IE3 B .   ? 0.262 0.275 0.276 -0.107 0.054  0.003  201 A1IE3 AAA O11 
1068 O  O12 . A1IE3 B .   ? 0.220 0.282 0.315 -0.098 0.010  -0.040 201 A1IE3 AAA O12 
1069 O  O13 . A1IE3 B .   ? 0.196 0.201 0.278 -0.024 -0.031 -0.033 201 A1IE3 AAA O13 
1070 O  O14 . A1IE3 B .   ? 0.300 0.260 0.320 -0.103 0.017  -0.044 201 A1IE3 AAA O14 
1071 O  O16 . A1IE3 B .   ? 0.238 0.227 0.240 -0.006 -0.034 -0.049 201 A1IE3 AAA O16 
1072 V  V5  . VVB   C .   ? 0.436 0.268 0.339 -0.044 -0.065 0.004  202 VVB   AAA V5  
1073 O  O12 . VVB   C .   ? 0.157 0.281 0.309 -0.035 -0.059 0.080  202 VVB   AAA O12 
1074 O  O13 . VVB   C .   ? 0.297 0.082 0.334 -0.023 -0.116 -0.072 202 VVB   AAA O13 
1075 V  V5  . VVB   D .   ? 0.437 0.348 0.486 -0.046 -0.015 -0.097 203 VVB   AAA V5  
1076 O  O12 . VVB   D .   ? 0.507 0.493 0.265 0.131  -0.227 -0.052 203 VVB   AAA O12 
1077 O  O13 . VVB   D .   ? 0.607 0.303 0.577 -0.163 -0.061 -0.049 203 VVB   AAA O13 
1078 V  V1  . A1IE4 E .   ? 0.307 0.353 0.208 0.105  -0.065 0.031  204 A1IE4 AAA V1  
1079 O  O1  . A1IE4 E .   ? 0.316 0.499 0.309 0.147  -0.079 0.045  204 A1IE4 AAA O1  
1080 O  O2  . A1IE4 E .   ? 0.250 0.286 0.263 0.083  0.020  0.030  204 A1IE4 AAA O2  
1081 O  O3  . A1IE4 E .   ? 0.440 0.407 0.266 0.090  -0.112 0.058  204 A1IE4 AAA O3  
1082 O  O4  . A1IE4 E .   ? 0.457 0.334 0.249 0.108  -0.138 0.068  204 A1IE4 AAA O4  
1083 O  O5  . A1IE4 E .   ? 0.368 0.353 0.254 0.025  -0.055 0.035  204 A1IE4 AAA O5  
1084 O  O6  . A1IE4 E .   ? 0.354 0.371 0.196 0.118  -0.076 0.061  204 A1IE4 AAA O6  
1085 CL CL  . CL    F .   ? 0.170 0.201 0.223 0.004  0.053  0.038  205 CL    AAA CL  
1086 CL CL  . CL    G .   ? 0.273 0.363 0.356 0.106  -0.002 0.030  206 CL    AAA CL  
1087 CL CL  . CL    H .   ? 0.400 0.351 0.381 -0.048 -0.093 0.065  207 CL    AAA CL  
1088 CL CL  A CL    I .   ? 0.282 0.377 0.347 -0.043 -0.051 0.154  208 CL    AAA CL  
1089 NA NA  . NA    J .   ? 0.223 0.228 0.141 0.055  -0.007 0.000  209 NA    AAA NA  
1090 O  O   . HOH   K .   ? 0.132 0.181 0.388 0.002  -0.096 0.051  301 HOH   AAA O   
1091 O  O   . HOH   K .   ? 0.150 0.144 0.233 -0.062 -0.020 -0.020 302 HOH   AAA O   
1092 O  O   . HOH   K .   ? 0.830 0.140 0.397 -0.075 -0.006 -0.052 303 HOH   AAA O   
1093 O  O   . HOH   K .   ? 0.142 0.631 0.847 0.030  -0.171 -0.101 304 HOH   AAA O   
1094 O  O   . HOH   K .   ? 0.430 0.473 0.381 -0.014 -0.084 -0.021 305 HOH   AAA O   
1095 O  O   . HOH   K .   ? 0.378 0.719 0.341 0.034  -0.114 0.037  306 HOH   AAA O   
1096 O  O   . HOH   K .   ? 0.656 0.500 0.808 0.104  0.342  0.022  307 HOH   AAA O   
1097 O  O   . HOH   K .   ? 0.375 0.498 0.701 -0.057 -0.129 -0.014 308 HOH   AAA O   
1098 O  O   . HOH   K .   ? 0.375 0.620 1.008 0.356  0.076  -0.243 309 HOH   AAA O   
1099 O  O   . HOH   K .   ? 0.292 0.365 0.213 0.064  0.010  0.006  310 HOH   AAA O   
1100 O  O   . HOH   K .   ? 0.573 0.801 0.718 0.186  0.032  -0.114 311 HOH   AAA O   
1101 O  O   . HOH   K .   ? 0.317 0.248 0.288 -0.011 -0.060 0.035  312 HOH   AAA O   
1102 O  O   . HOH   K .   ? 0.509 0.481 0.205 -0.045 0.075  0.013  313 HOH   AAA O   
1103 O  O   . HOH   K .   ? 0.465 0.342 0.821 0.119  -0.294 -0.104 314 HOH   AAA O   
1104 O  O   . HOH   K .   ? 0.614 0.647 0.492 -0.055 0.035  0.037  315 HOH   AAA O   
1105 O  O   . HOH   K .   ? 0.498 0.509 0.436 -0.072 -0.008 -0.037 316 HOH   AAA O   
1106 O  O   . HOH   K .   ? 0.230 0.233 0.197 0.053  -0.001 -0.030 317 HOH   AAA O   
1107 O  O   A HOH   K .   ? 0.228 0.180 0.188 0.017  0.052  -0.008 318 HOH   AAA O   
1108 O  O   B HOH   K .   ? 0.552 0.350 0.768 -0.036 0.213  -0.063 318 HOH   AAA O   
1109 O  O   . HOH   K .   ? 0.347 0.486 0.439 -0.056 0.054  -0.080 319 HOH   AAA O   
1110 O  O   . HOH   K .   ? 0.688 0.581 0.283 0.064  0.016  0.057  320 HOH   AAA O   
1111 O  O   . HOH   K .   ? 0.219 0.272 0.285 -0.033 -0.052 -0.046 321 HOH   AAA O   
1112 O  O   . HOH   K .   ? 0.552 0.527 0.688 0.006  0.098  0.144  322 HOH   AAA O   
1113 O  O   A HOH   K .   ? 0.100 0.102 0.155 0.009  -0.015 -0.019 323 HOH   AAA O   
1114 O  O   B HOH   K .   ? 0.204 0.197 0.253 -0.058 0.009  -0.039 323 HOH   AAA O   
1115 O  O   . HOH   K .   ? 0.591 0.586 0.521 -0.074 0.054  -0.044 324 HOH   AAA O   
1116 O  O   . HOH   K .   ? 0.182 0.986 0.578 0.135  0.009  -0.220 325 HOH   AAA O   
1117 O  O   . HOH   K .   ? 0.351 0.257 0.812 0.049  0.009  -0.127 326 HOH   AAA O   
1118 O  O   . HOH   K .   ? 0.170 0.167 0.167 0.036  -0.027 0.001  327 HOH   AAA O   
1119 O  O   . HOH   K .   ? 0.731 0.336 0.366 0.042  -0.060 -0.064 328 HOH   AAA O   
1120 O  O   . HOH   K .   ? 0.154 0.166 0.225 -0.020 -0.015 -0.016 329 HOH   AAA O   
1121 O  O   . HOH   K .   ? 0.394 0.454 0.321 -0.007 -0.076 0.054  330 HOH   AAA O   
1122 O  O   . HOH   K .   ? 0.253 0.313 0.380 -0.051 0.106  -0.050 331 HOH   AAA O   
1123 O  O   B HOH   K .   ? 0.362 0.288 0.434 0.073  -0.032 -0.012 332 HOH   AAA O   
1124 O  O   . HOH   K .   ? 0.240 0.292 0.520 0.004  -0.070 -0.092 333 HOH   AAA O   
1125 O  O   . HOH   K .   ? 0.710 0.350 0.386 -0.101 -0.041 -0.040 334 HOH   AAA O   
1126 O  O   . HOH   K .   ? 0.447 0.515 0.514 0.017  0.122  0.094  335 HOH   AAA O   
1127 O  O   . HOH   K .   ? 0.152 0.131 0.151 0.024  0.012  0.017  336 HOH   AAA O   
1128 O  O   . HOH   K .   ? 0.268 0.252 0.334 0.000  -0.095 0.054  337 HOH   AAA O   
1129 O  O   . HOH   K .   ? 0.175 0.175 0.263 -0.038 -0.043 0.043  338 HOH   AAA O   
1130 O  O   . HOH   K .   ? 0.504 0.510 0.615 0.023  0.164  -0.143 339 HOH   AAA O   
1131 O  O   . HOH   K .   ? 0.152 0.149 0.186 0.040  -0.031 -0.015 340 HOH   AAA O   
1132 O  O   . HOH   K .   ? 0.566 0.307 0.476 -0.014 0.054  -0.076 341 HOH   AAA O   
1133 O  O   . HOH   K .   ? 0.205 0.169 0.282 -0.031 -0.030 -0.016 342 HOH   AAA O   
1134 O  O   . HOH   K .   ? 0.278 0.209 0.252 -0.015 0.002  -0.002 343 HOH   AAA O   
1135 O  O   . HOH   K .   ? 0.437 0.227 0.351 0.093  0.041  0.074  344 HOH   AAA O   
1136 O  O   . HOH   K .   ? 0.209 0.234 0.300 -0.052 0.031  0.028  345 HOH   AAA O   
1137 O  O   . HOH   K .   ? 0.353 0.203 0.288 0.055  -0.022 -0.044 346 HOH   AAA O   
1138 O  O   . HOH   K .   ? 0.354 0.419 0.439 0.030  -0.178 -0.094 347 HOH   AAA O   
1139 O  O   . HOH   K .   ? 0.176 0.339 0.330 -0.042 0.006  -0.119 348 HOH   AAA O   
1140 O  O   . HOH   K .   ? 0.213 0.342 0.326 0.005  -0.010 -0.046 349 HOH   AAA O   
1141 O  O   . HOH   K .   ? 0.464 0.225 0.525 -0.015 0.087  0.075  350 HOH   AAA O   
1142 O  O   . HOH   K .   ? 0.314 0.264 0.257 -0.005 0.043  0.060  351 HOH   AAA O   
1143 O  O   . HOH   K .   ? 0.346 0.413 0.480 -0.141 0.196  -0.074 352 HOH   AAA O   
1144 O  O   . HOH   K .   ? 0.478 0.218 0.440 -0.023 0.116  -0.046 353 HOH   AAA O   
1145 O  O   A HOH   K .   ? 0.196 0.218 0.299 0.046  -0.048 -0.085 354 HOH   AAA O   
1146 O  O   B HOH   K .   ? 0.168 0.130 0.290 0.004  0.047  -0.033 354 HOH   AAA O   
1147 O  O   . HOH   K .   ? 0.328 0.312 0.370 -0.124 0.040  -0.020 355 HOH   AAA O   
1148 O  O   . HOH   K .   ? 0.341 0.895 0.646 -0.138 0.074  0.036  356 HOH   AAA O   
1149 O  O   . HOH   K .   ? 0.206 0.164 0.278 0.005  0.001  -0.029 357 HOH   AAA O   
1150 O  O   . HOH   K .   ? 0.406 0.337 0.403 -0.093 0.050  -0.052 358 HOH   AAA O   
1151 O  O   . HOH   K .   ? 0.364 0.373 0.344 -0.050 -0.041 0.132  359 HOH   AAA O   
1152 O  O   . HOH   K .   ? 0.394 0.474 0.210 -0.118 0.032  -0.033 360 HOH   AAA O   
1153 O  O   . HOH   K .   ? 0.318 0.157 0.253 0.029  -0.029 -0.018 361 HOH   AAA O   
1154 O  O   . HOH   K .   ? 0.321 0.455 0.318 -0.052 0.030  0.003  362 HOH   AAA O   
1155 O  O   . HOH   K .   ? 0.225 0.177 0.319 -0.018 -0.020 -0.008 363 HOH   AAA O   
1156 O  O   . HOH   K .   ? 0.111 0.173 0.141 0.012  0.000  0.004  364 HOH   AAA O   
1157 O  O   . HOH   K .   ? 0.331 0.248 0.390 0.016  0.007  -0.011 365 HOH   AAA O   
1158 O  O   . HOH   K .   ? 0.167 0.209 0.197 0.036  -0.009 -0.023 366 HOH   AAA O   
1159 O  O   A HOH   K .   ? 0.191 0.212 0.375 -0.035 -0.040 -0.002 367 HOH   AAA O   
1160 O  O   B HOH   K .   ? 0.234 0.271 0.332 -0.030 -0.003 0.088  367 HOH   AAA O   
1161 O  O   . HOH   K .   ? 0.582 0.851 0.783 -0.081 -0.080 0.237  368 HOH   AAA O   
1162 O  O   . HOH   K .   ? 0.440 0.440 0.303 0.171  0.002  0.002  369 HOH   AAA O   
1163 O  O   . HOH   K .   ? 0.451 0.567 0.494 -0.006 -0.009 -0.040 370 HOH   AAA O   
1164 O  O   . HOH   K .   ? 0.179 0.187 0.256 0.039  0.025  0.018  371 HOH   AAA O   
1165 O  O   . HOH   K .   ? 0.233 0.360 0.412 0.079  -0.014 0.120  372 HOH   AAA O   
1166 O  O   . HOH   K .   ? 0.506 0.467 0.518 0.108  0.172  0.007  373 HOH   AAA O   
1167 O  O   . HOH   K .   ? 0.170 0.166 0.274 -0.040 0.010  0.034  374 HOH   AAA O   
1168 O  O   . HOH   K .   ? 0.379 0.210 0.441 0.059  -0.062 -0.092 375 HOH   AAA O   
1169 O  O   . HOH   K .   ? 0.273 0.215 0.267 0.070  -0.006 -0.025 376 HOH   AAA O   
1170 O  O   . HOH   K .   ? 0.602 0.420 0.834 0.010  -0.312 0.150  377 HOH   AAA O   
1171 O  O   . HOH   K .   ? 0.191 0.200 0.295 0.012  0.041  -0.063 378 HOH   AAA O   
1172 O  O   . HOH   K .   ? 0.188 0.223 0.277 0.041  -0.032 -0.059 379 HOH   AAA O   
1173 O  O   A HOH   K .   ? 0.230 0.196 0.243 0.024  0.075  -0.020 380 HOH   AAA O   
1174 O  O   B HOH   K .   ? 0.174 0.171 0.217 -0.006 0.008  -0.006 380 HOH   AAA O   
1175 O  O   . HOH   K .   ? 0.420 0.444 0.941 0.028  -0.166 -0.028 381 HOH   AAA O   
1176 O  O   . HOH   K .   ? 0.444 0.452 0.365 0.113  0.059  0.179  382 HOH   AAA O   
1177 O  O   . HOH   K .   ? 0.262 0.287 0.232 0.057  0.071  0.012  383 HOH   AAA O   
1178 O  O   A HOH   K .   ? 0.460 0.265 0.274 0.192  0.059  -0.028 384 HOH   AAA O   
1179 O  O   B HOH   K .   ? 0.324 0.185 0.379 0.045  0.084  0.060  384 HOH   AAA O   
1180 O  O   . HOH   K .   ? 0.302 0.666 0.519 -0.145 -0.008 0.037  385 HOH   AAA O   
1181 O  O   . HOH   K .   ? 0.574 0.294 0.594 -0.097 -0.097 0.091  386 HOH   AAA O   
1182 O  O   . HOH   K .   ? 0.358 0.768 0.540 -0.024 -0.015 -0.279 387 HOH   AAA O   
1183 O  O   . HOH   K .   ? 0.238 0.506 0.385 0.048  -0.022 -0.080 388 HOH   AAA O   
1184 O  O   . HOH   K .   ? 0.388 0.286 0.270 0.045  -0.029 -0.106 389 HOH   AAA O   
1185 O  O   . HOH   K .   ? 0.358 0.563 0.269 0.038  -0.079 -0.019 390 HOH   AAA O   
1186 O  O   . HOH   K .   ? 0.209 0.204 0.279 -0.020 0.063  0.044  391 HOH   AAA O   
1187 O  O   . HOH   K .   ? 0.319 0.336 0.227 -0.004 0.005  0.014  392 HOH   AAA O   
1188 O  O   . HOH   K .   ? 0.418 0.602 0.390 0.093  -0.077 -0.179 393 HOH   AAA O   
1189 O  O   . HOH   K .   ? 0.252 0.407 0.997 0.101  -0.039 0.081  394 HOH   AAA O   
1190 O  O   . HOH   K .   ? 0.501 0.541 0.416 0.027  -0.014 -0.022 395 HOH   AAA O   
1191 O  O   . HOH   K .   ? 0.723 0.552 0.560 -0.044 0.119  -0.128 396 HOH   AAA O   
1192 O  O   . HOH   K .   ? 0.790 0.899 0.382 0.035  -0.033 -0.009 397 HOH   AAA O   
1193 O  O   . HOH   K .   ? 0.710 0.888 0.526 -0.057 0.152  0.169  398 HOH   AAA O   
1194 O  O   . HOH   K .   ? 0.409 0.532 0.487 -0.043 -0.088 0.215  399 HOH   AAA O   
1195 O  O   . HOH   K .   ? 0.503 0.646 0.696 -0.059 0.074  -0.032 400 HOH   AAA O   
1196 O  O   . HOH   K .   ? 0.388 0.630 0.563 -0.067 -0.091 -0.085 401 HOH   AAA O   
1197 O  O   . HOH   K .   ? 0.363 0.706 0.629 -0.017 0.140  0.117  402 HOH   AAA O   
1198 O  O   . HOH   K .   ? 0.672 0.745 0.404 0.124  0.045  -0.111 403 HOH   AAA O   
1199 O  O   . HOH   K .   ? 0.453 0.812 0.672 0.058  0.126  -0.022 404 HOH   AAA O   
1200 O  O   . HOH   K .   ? 0.555 0.661 0.487 -0.027 -0.135 0.094  405 HOH   AAA O   
1201 O  O   . HOH   K .   ? 0.318 0.269 0.457 -0.070 -0.024 0.002  406 HOH   AAA O   
1202 O  O   . HOH   K .   ? 0.571 0.281 0.622 0.004  0.053  0.037  407 HOH   AAA O   
1203 O  O   . HOH   K .   ? 0.410 0.541 0.562 -0.124 -0.012 0.163  408 HOH   AAA O   
1204 O  O   . HOH   K .   ? 0.463 0.477 0.624 -0.225 -0.020 0.120  409 HOH   AAA O   
1205 O  O   . HOH   K .   ? 0.363 0.587 0.490 0.008  -0.029 -0.038 410 HOH   AAA O   
1206 O  O   . HOH   K .   ? 0.370 0.375 1.118 -0.344 0.040  0.039  411 HOH   AAA O   
1207 O  O   . HOH   K .   ? 0.485 0.776 0.234 0.138  0.164  -0.053 412 HOH   AAA O   
1208 O  O   . HOH   K .   ? 0.594 0.455 0.544 0.083  0.040  -0.160 413 HOH   AAA O   
1209 O  O   . HOH   K .   ? 0.517 0.596 0.505 0.101  -0.163 0.097  414 HOH   AAA O   
1210 O  O   . HOH   K .   ? 0.694 0.498 0.921 0.038  0.123  -0.085 415 HOH   AAA O   
1211 O  O   . HOH   K .   ? 0.310 0.253 0.279 -0.011 0.055  -0.045 416 HOH   AAA O   
1212 O  O   . HOH   K .   ? 0.919 0.668 0.433 0.145  0.060  -0.088 417 HOH   AAA O   
1213 O  O   . HOH   K .   ? 0.380 0.698 0.868 -0.062 -0.123 0.040  418 HOH   AAA O   
1214 O  O   . HOH   K .   ? 0.578 0.270 0.451 -0.055 -0.135 -0.025 419 HOH   AAA O   
1215 O  O   . HOH   K .   ? 1.053 0.570 0.748 -0.027 0.488  -0.071 420 HOH   AAA O   
1216 O  O   . HOH   K .   ? 0.581 0.255 0.630 0.077  0.008  0.160  421 HOH   AAA O   
1217 O  O   . HOH   K .   ? 0.301 0.661 0.570 0.128  -0.039 0.099  422 HOH   AAA O   
1218 O  O   . HOH   K .   ? 0.241 0.191 0.228 0.018  0.049  -0.009 423 HOH   AAA O   
1219 O  O   . HOH   K .   ? 0.534 0.989 0.644 -0.175 0.118  -0.183 424 HOH   AAA O   
1220 O  O   . HOH   K .   ? 0.316 0.293 0.507 0.034  -0.066 -0.072 425 HOH   AAA O   
1221 O  O   . HOH   K .   ? 0.652 0.343 0.559 -0.122 0.009  0.089  426 HOH   AAA O   
1222 O  O   . HOH   K .   ? 0.168 0.256 0.368 0.028  -0.002 0.115  427 HOH   AAA O   
1223 O  O   . HOH   K .   ? 0.293 0.266 0.403 -0.004 -0.073 0.024  428 HOH   AAA O   
1224 O  O   B HOH   K .   ? 0.255 0.393 0.434 -0.087 -0.013 0.136  429 HOH   AAA O   
1225 O  O   . HOH   K .   ? 0.530 0.733 0.617 -0.105 -0.130 0.287  430 HOH   AAA O   
1226 O  O   . HOH   K .   ? 0.656 0.401 0.508 0.221  0.186  0.098  431 HOH   AAA O   
1227 O  O   . HOH   K .   ? 0.467 0.555 0.465 -0.121 0.052  -0.057 432 HOH   AAA O   
1228 O  O   . HOH   K .   ? 0.803 0.335 0.563 0.056  0.018  0.006  433 HOH   AAA O   
1229 O  O   . HOH   K .   ? 0.830 0.500 0.550 0.193  -0.154 -0.003 434 HOH   AAA O   
1230 O  O   . HOH   K .   ? 0.295 0.409 0.375 -0.017 -0.070 -0.052 435 HOH   AAA O   
1231 O  O   . HOH   K .   ? 0.537 0.506 0.494 0.144  -0.071 -0.107 436 HOH   AAA O   
1232 O  O   . HOH   K .   ? 0.304 0.619 0.584 0.033  -0.018 0.192  437 HOH   AAA O   
1233 O  O   . HOH   K .   ? 0.323 0.663 0.742 -0.089 0.097  -0.158 438 HOH   AAA O   
1234 O  O   . HOH   K .   ? 0.427 0.720 0.670 -0.049 0.071  -0.098 439 HOH   AAA O   
1235 O  O   . HOH   K .   ? 0.505 0.352 0.493 -0.100 0.135  0.053  440 HOH   AAA O   
1236 O  O   . HOH   K .   ? 0.508 0.550 0.508 0.042  -0.191 0.025  441 HOH   AAA O   
1237 O  O   . HOH   K .   ? 0.423 0.560 0.702 0.102  -0.054 -0.091 442 HOH   AAA O   
1238 O  O   . HOH   K .   ? 0.384 0.581 0.691 -0.092 0.149  -0.160 443 HOH   AAA O   
1239 O  O   . HOH   K .   ? 0.293 0.281 0.397 0.035  0.083  0.028  444 HOH   AAA O   
1240 O  O   . HOH   K .   ? 0.525 0.299 0.716 0.043  -0.073 0.097  445 HOH   AAA O   
1241 O  O   . HOH   K .   ? 0.806 0.575 0.576 -0.314 0.220  -0.076 446 HOH   AAA O   
1242 O  O   . HOH   K .   ? 0.707 0.891 0.493 -0.060 0.164  0.033  447 HOH   AAA O   
1243 O  O   . HOH   K .   ? 0.574 0.678 0.842 -0.136 0.082  -0.132 448 HOH   AAA O   
1244 O  O   . HOH   K .   ? 0.424 0.466 0.552 -0.115 -0.092 0.140  449 HOH   AAA O   
1245 O  O   . HOH   K .   ? 0.299 0.538 0.453 0.029  -0.070 0.184  450 HOH   AAA O   
1246 O  O   . HOH   K .   ? 0.420 0.376 0.596 -0.056 -0.152 0.048  451 HOH   AAA O   
1247 O  O   . HOH   K .   ? 0.720 0.486 0.432 -0.169 -0.045 0.136  452 HOH   AAA O   
1248 O  O   . HOH   K .   ? 0.616 0.622 0.560 0.283  0.111  0.017  453 HOH   AAA O   
1249 O  O   . HOH   K .   ? 0.419 0.423 0.510 -0.092 0.053  -0.030 454 HOH   AAA O   
1250 O  O   . HOH   K .   ? 0.558 0.558 0.423 0.102  0.112  -0.112 455 HOH   AAA O   
1251 O  O   . HOH   K .   ? 0.393 0.645 0.588 0.054  -0.056 0.102  456 HOH   AAA O   
1252 O  O   . HOH   K .   ? 0.392 0.352 0.485 -0.065 0.004  0.104  457 HOH   AAA O   
1253 O  O   . HOH   K .   ? 1.011 0.719 0.711 0.092  -0.154 -0.046 458 HOH   AAA O   
1254 O  O   A HOH   K .   ? 0.276 0.461 0.435 -0.080 0.023  0.154  459 HOH   AAA O   
1255 O  O   B HOH   K .   ? 0.287 0.539 0.524 -0.022 0.056  0.087  459 HOH   AAA O   
1256 O  O   . HOH   K .   ? 0.872 0.505 0.773 0.165  0.202  0.060  460 HOH   AAA O   
1257 O  O   . HOH   K .   ? 0.604 0.385 0.572 0.018  0.062  -0.066 461 HOH   AAA O   
1258 O  O   . HOH   K .   ? 0.879 0.747 0.433 0.002  0.096  -0.011 462 HOH   AAA O   
1259 O  O   . HOH   K .   ? 0.535 0.815 0.425 0.059  -0.082 0.049  463 HOH   AAA O   
1260 O  O   . HOH   K .   ? 0.372 0.738 0.480 -0.020 -0.119 0.111  464 HOH   AAA O   
1261 O  O   . HOH   K .   ? 0.655 0.653 0.556 0.139  0.129  0.164  465 HOH   AAA O   
1262 O  O   . HOH   K .   ? 0.668 0.668 0.649 -0.151 0.196  0.196  466 HOH   AAA O   
1263 O  O   . HOH   K .   ? 0.684 0.630 0.558 -0.037 0.034  -0.062 467 HOH   AAA O   
1264 O  O   . HOH   K .   ? 0.640 0.499 0.494 -0.042 0.056  -0.062 468 HOH   AAA O   
1265 O  O   . HOH   K .   ? 0.539 0.561 0.586 0.143  -0.076 -0.038 469 HOH   AAA O   
1266 O  O   . HOH   K .   ? 0.560 0.683 0.629 -0.087 -0.017 -0.032 470 HOH   AAA O   
1267 O  O   . HOH   K .   ? 0.643 0.477 0.276 0.075  0.093  0.054  471 HOH   AAA O   
1268 O  O   . HOH   K .   ? 0.351 0.498 0.379 0.010  -0.126 -0.091 472 HOH   AAA O   
1269 O  O   . HOH   K .   ? 0.280 0.779 0.584 -0.036 0.013  0.031  473 HOH   AAA O   
1270 O  O   . HOH   K .   ? 0.533 0.597 0.581 -0.143 0.022  -0.023 474 HOH   AAA O   
1271 O  O   . HOH   K .   ? 0.483 0.535 0.598 -0.001 -0.000 0.099  475 HOH   AAA O   
1272 O  O   . HOH   K .   ? 0.740 1.005 0.625 0.009  0.110  -0.134 476 HOH   AAA O   
# 
