# By using this file you agree to the legally binding terms of use found at # https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. # To request access to the AlphaFold 3 model parameters, follow the process set # out at https://github.com/google-deepmind/alphafold3. You may only use these if # received directly from Google. Use is subject to terms of use available at # https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. data_spkb39874 # _entry.id spkb39874 # loop_ _atom_type.symbol C N O S # loop_ _audit_author.name _audit_author.pdbx_ordinal "Google DeepMind" 1 "Isomorphic Labs" 2 # _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.4.5 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_smiles _chem_comp.pdbx_synonyms _chem_comp.type "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "L-PEPTIDE LINKING" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "PEPTIDE LINKING" "C6 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 ILE y ISOLEUCINE CC[C@H](C)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 LEU y LEUCINE CC(C)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C5 H11 N O2" 117.146 VAL y VALINE CC(C)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" # _citation.book_publisher ? _citation.country UK _citation.id primary _citation.journal_full Nature _citation.journal_id_ASTM NATUAS _citation.journal_id_CSD 0006 _citation.journal_id_ISSN 0028-0836 _citation.journal_volume 630 _citation.page_first 493 _citation.page_last 500 _citation.pdbx_database_id_DOI 10.1038/s41586-024-07487-w _citation.pdbx_database_id_PubMed 38718835 _citation.title "Accurate structure prediction of biomolecular interactions with AlphaFold 3" _citation.year 2024 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary "Google DeepMind" 1 primary "Isomorphic Labs" 2 # _entity.id 1 _entity.pdbx_description . _entity.type polymer # _entity_poly.entity_id 1 _entity_poly.pdbx_strand_id A _entity_poly.type polypeptide(L) # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n THR 2 1 n ILE 3 1 n SER 4 1 n LYS 5 1 n LYS 6 1 n MET 7 1 n LEU 8 1 n ILE 9 1 n VAL 10 1 n PHE 11 1 n VAL 12 1 n LEU 13 1 n THR 14 1 n ILE 15 1 n PHE 16 1 n VAL 17 1 n VAL 18 1 n SER 19 1 n PHE 20 1 n GLY 21 1 n HIS 22 1 n CYS 23 # _ma_data.content_type "model coordinates" _ma_data.id 1 _ma_data.name Model # _ma_model_list.data_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_group_name "AlphaFold-beta-20231127 (3.0.0 @ 2025-07-09 09:08:28)" _ma_model_list.model_id 1 _ma_model_list.model_name "Top ranked model" _ma_model_list.model_type "Ab initio model" _ma_model_list.ordinal_id 1 # loop_ _ma_protocol_step.method_type _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id "coevolution MSA" 1 1 1 "template search" 2 1 2 modeling 3 1 3 # loop_ _ma_qa_metric.id _ma_qa_metric.mode _ma_qa_metric.name _ma_qa_metric.software_group_id _ma_qa_metric.type 1 global pLDDT 1 pLDDT 2 local pLDDT 1 pLDDT # _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 90.81 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.ordinal_id 1 # loop_ _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value _ma_qa_metric_local.model_id _ma_qa_metric_local.ordinal_id A MET 1 2 78.54 1 1 A THR 2 2 87.92 1 2 A ILE 3 2 87.33 1 3 A SER 4 2 93.13 1 4 A LYS 5 2 86.92 1 5 A LYS 6 2 87.90 1 6 A MET 7 2 88.85 1 7 A LEU 8 2 94.06 1 8 A ILE 9 2 95.52 1 9 A VAL 10 2 96.14 1 10 A PHE 11 2 92.82 1 11 A VAL 12 2 96.31 1 12 A LEU 13 2 93.66 1 13 A THR 14 2 94.93 1 14 A ILE 15 2 95.17 1 15 A PHE 16 2 92.82 1 16 A VAL 17 2 96.40 1 17 A VAL 18 2 96.34 1 18 A SER 19 2 94.90 1 19 A PHE 20 2 91.58 1 20 A GLY 21 2 91.41 1 21 A HIS 22 2 80.98 1 22 A CYS 23 2 79.82 1 23 # _ma_software_group.group_id 1 _ma_software_group.ordinal_id 1 _ma_software_group.software_id 1 # _ma_target_entity.data_id 1 _ma_target_entity.entity_id 1 _ma_target_entity.origin . # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.details . _ma_target_entity_instance.entity_id 1 # loop_ _pdbx_data_usage.details _pdbx_data_usage.id _pdbx_data_usage.type _pdbx_data_usage.url ;Non-commercial use only, by using this file you agree to the terms of use found at https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. To request access to the AlphaFold 3 model parameters, follow the process set out at https://github.com/google-deepmind/alphafold3. You may only use these if received directly from Google. Use is subject to terms of use available at https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. ; 1 license https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md ;AlphaFold 3 and its output are not intended for, have not been validated for, and are not approved for clinical use. They are provided "as-is" without any warranty of any kind, whether expressed or implied. No warranty is given that use shall not infringe the rights of any third party. ; 2 disclaimer ? # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.hetero _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.seq_id A 1 1 n MET . 1 A 1 A 2 1 n THR . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n LYS . 5 A 5 A 6 1 n LYS . 6 A 6 A 7 1 n MET . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ILE . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n PHE . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n THR . 14 A 14 A 15 1 n ILE . 15 A 15 A 16 1 n PHE . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n VAL . 18 A 18 A 19 1 n SER . 19 A 19 A 20 1 n PHE . 20 A 20 A 21 1 n GLY . 21 A 21 A 22 1 n HIS . 22 A 22 A 23 1 n CYS . 23 A 23 # _software.classification other _software.date ? _software.description "Structure prediction" _software.name AlphaFold _software.pdbx_ordinal 1 _software.type package _software.version "AlphaFold-beta-20231127 (9ceee3b5f7825b611ab42eaad843248507ced2da1e745fa3b3d93c6c4ad3ca74)" # _struct_asym.entity_id 1 _struct_asym.id A # 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.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . MET A 1 1 ? -5.661 -5.076 19.209 1.00 87.17 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.336 -5.114 18.539 1.00 89.27 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.057 -3.726 17.976 1.00 89.80 1 A 1 ATOM 4 O O . MET A 1 1 ? -4.878 -3.218 17.219 1.00 83.42 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.349 -6.194 17.446 1.00 81.97 1 A 1 ATOM 6 C CG . MET A 1 1 ? -2.957 -6.702 17.076 1.00 71.69 1 A 1 ATOM 7 S SD . MET A 1 1 ? -3.054 -8.242 16.126 1.00 65.56 1 A 1 ATOM 8 C CE . MET A 1 1 ? -1.311 -8.613 15.881 1.00 59.48 1 A 1 ATOM 9 N N . THR A 1 2 ? -2.984 -3.068 18.396 1.00 91.11 2 A 1 ATOM 10 C CA . THR A 1 2 ? -2.645 -1.704 17.966 1.00 93.03 2 A 1 ATOM 11 C C . THR A 1 2 ? -1.788 -1.762 16.700 1.00 93.36 2 A 1 ATOM 12 O O . THR A 1 2 ? -0.763 -2.439 16.673 1.00 90.37 2 A 1 ATOM 13 C CB . THR A 1 2 ? -1.930 -0.936 19.082 1.00 89.82 2 A 1 ATOM 14 O OG1 . THR A 1 2 ? -0.945 -1.738 19.680 1.00 79.14 2 A 1 ATOM 15 C CG2 . THR A 1 2 ? -2.897 -0.510 20.180 1.00 78.61 2 A 1 ATOM 16 N N . ILE A 1 3 ? -2.203 -1.068 15.642 1.00 93.27 3 A 1 ATOM 17 C CA . ILE A 1 3 ? -1.460 -0.992 14.383 1.00 93.48 3 A 1 ATOM 18 C C . ILE A 1 3 ? -0.407 0.109 14.507 1.00 93.64 3 A 1 ATOM 19 O O . ILE A 1 3 ? -0.722 1.245 14.861 1.00 92.18 3 A 1 ATOM 20 C CB . ILE A 1 3 ? -2.413 -0.769 13.196 1.00 91.63 3 A 1 ATOM 21 C CG1 . ILE A 1 3 ? -3.418 -1.938 13.097 1.00 80.07 3 A 1 ATOM 22 C CG2 . ILE A 1 3 ? -1.617 -0.629 11.890 1.00 79.77 3 A 1 ATOM 23 C CD1 . ILE A 1 3 ? -4.500 -1.737 12.032 1.00 74.57 3 A 1 ATOM 24 N N . SER A 1 4 ? 0.850 -0.218 14.216 1.00 95.83 4 A 1 ATOM 25 C CA . SER A 1 4 ? 1.942 0.751 14.232 1.00 95.88 4 A 1 ATOM 26 C C . SER A 1 4 ? 1.844 1.697 13.030 1.00 95.92 4 A 1 ATOM 27 O O . SER A 1 4 ? 1.452 1.287 11.938 1.00 94.96 4 A 1 ATOM 28 C CB . SER A 1 4 ? 3.286 0.023 14.239 1.00 94.11 4 A 1 ATOM 29 O OG . SER A 1 4 ? 4.358 0.952 14.294 1.00 82.08 4 A 1 ATOM 30 N N . LYS A 1 5 ? 2.277 2.959 13.197 1.00 95.74 5 A 1 ATOM 31 C CA . LYS A 1 5 ? 2.310 3.962 12.116 1.00 96.22 5 A 1 ATOM 32 C C . LYS A 1 5 ? 3.096 3.467 10.895 1.00 96.75 5 A 1 ATOM 33 O O . LYS A 1 5 ? 2.678 3.691 9.763 1.00 96.17 5 A 1 ATOM 34 C CB . LYS A 1 5 ? 2.918 5.276 12.630 1.00 95.07 5 A 1 ATOM 35 C CG . LYS A 1 5 ? 2.036 5.975 13.675 1.00 84.84 5 A 1 ATOM 36 C CD . LYS A 1 5 ? 2.656 7.315 14.092 1.00 80.96 5 A 1 ATOM 37 C CE . LYS A 1 5 ? 1.771 8.026 15.112 1.00 71.40 5 A 1 ATOM 38 N NZ . LYS A 1 5 ? 2.329 9.347 15.510 1.00 65.12 5 A 1 ATOM 39 N N . LYS A 1 6 ? 4.203 2.755 11.111 1.00 95.88 6 A 1 ATOM 40 C CA . LYS A 1 6 ? 5.014 2.178 10.030 1.00 96.41 6 A 1 ATOM 41 C C . LYS A 1 6 ? 4.226 1.142 9.226 1.00 96.95 6 A 1 ATOM 42 O O . LYS A 1 6 ? 4.287 1.141 8.001 1.00 96.32 6 A 1 ATOM 43 C CB . LYS A 1 6 ? 6.289 1.547 10.598 1.00 95.61 6 A 1 ATOM 44 C CG . LYS A 1 6 ? 7.249 2.585 11.193 1.00 87.62 6 A 1 ATOM 45 C CD . LYS A 1 6 ? 8.548 1.914 11.644 1.00 82.40 6 A 1 ATOM 46 C CE . LYS A 1 6 ? 9.532 2.943 12.194 1.00 74.13 6 A 1 ATOM 47 N NZ . LYS A 1 6 ? 10.824 2.323 12.592 1.00 65.76 6 A 1 ATOM 48 N N . MET A 1 7 ? 3.471 0.295 9.899 1.00 96.80 7 A 1 ATOM 49 C CA . MET A 1 7 ? 2.665 -0.747 9.261 1.00 96.96 7 A 1 ATOM 50 C C . MET A 1 7 ? 1.517 -0.142 8.442 1.00 97.43 7 A 1 ATOM 51 O O . MET A 1 7 ? 1.229 -0.617 7.348 1.00 96.83 7 A 1 ATOM 52 C CB . MET A 1 7 ? 2.161 -1.699 10.350 1.00 96.19 7 A 1 ATOM 53 C CG . MET A 1 7 ? 1.763 -3.054 9.778 1.00 83.15 7 A 1 ATOM 54 S SD . MET A 1 7 ? 1.398 -4.259 11.076 1.00 76.32 7 A 1 ATOM 55 C CE . MET A 1 7 ? 1.133 -5.725 10.075 1.00 67.13 7 A 1 ATOM 56 N N . LEU A 1 8 ? 0.916 0.952 8.925 1.00 96.90 8 A 1 ATOM 57 C CA . LEU A 1 8 ? -0.129 1.681 8.203 1.00 96.96 8 A 1 ATOM 58 C C . LEU A 1 8 ? 0.401 2.278 6.892 1.00 97.46 8 A 1 ATOM 59 O O . LEU A 1 8 ? -0.249 2.161 5.854 1.00 97.24 8 A 1 ATOM 60 C CB . LEU A 1 8 ? -0.689 2.774 9.122 1.00 96.59 8 A 1 ATOM 61 C CG . LEU A 1 8 ? -1.921 3.477 8.531 1.00 91.44 8 A 1 ATOM 62 C CD1 . LEU A 1 8 ? -3.143 2.566 8.527 1.00 87.39 8 A 1 ATOM 63 C CD2 . LEU A 1 8 ? -2.241 4.728 9.349 1.00 88.54 8 A 1 ATOM 64 N N . ILE A 1 9 ? 1.593 2.886 6.913 1.00 97.06 9 A 1 ATOM 65 C CA . ILE A 1 9 ? 2.224 3.469 5.719 1.00 97.18 9 A 1 ATOM 66 C C . ILE A 1 9 ? 2.492 2.378 4.678 1.00 97.40 9 A 1 ATOM 67 O O . ILE A 1 9 ? 2.155 2.549 3.507 1.00 97.00 9 A 1 ATOM 68 C CB . ILE A 1 9 ? 3.517 4.219 6.104 1.00 97.04 9 A 1 ATOM 69 C CG1 . ILE A 1 9 ? 3.187 5.457 6.965 1.00 94.44 9 A 1 ATOM 70 C CG2 . ILE A 1 9 ? 4.300 4.655 4.848 1.00 93.86 9 A 1 ATOM 71 C CD1 . ILE A 1 9 ? 4.405 6.055 7.676 1.00 90.17 9 A 1 ATOM 72 N N . VAL A 1 10 ? 3.051 1.246 5.089 1.00 97.58 10 A 1 ATOM 73 C CA . VAL A 1 10 ? 3.318 0.110 4.192 1.00 97.35 10 A 1 ATOM 74 C C . VAL A 1 10 ? 2.017 -0.423 3.584 1.00 97.40 10 A 1 ATOM 75 O O . VAL A 1 10 ? 1.974 -0.709 2.388 1.00 96.84 10 A 1 ATOM 76 C CB . VAL A 1 10 ? 4.073 -1.005 4.940 1.00 96.69 10 A 1 ATOM 77 C CG1 . VAL A 1 10 ? 4.244 -2.267 4.090 1.00 93.50 10 A 1 ATOM 78 C CG2 . VAL A 1 10 ? 5.475 -0.525 5.335 1.00 93.62 10 A 1 ATOM 79 N N . PHE A 1 11 ? 0.947 -0.505 4.374 1.00 96.72 11 A 1 ATOM 80 C CA . PHE A 1 11 ? -0.354 -0.968 3.897 1.00 96.46 11 A 1 ATOM 81 C C . PHE A 1 11 ? -0.927 -0.048 2.812 1.00 96.81 11 A 1 ATOM 82 O O . PHE A 1 11 ? -1.340 -0.523 1.753 1.00 96.30 11 A 1 ATOM 83 C CB . PHE A 1 11 ? -1.296 -1.080 5.095 1.00 95.99 11 A 1 ATOM 84 C CG . PHE A 1 11 ? -2.620 -1.715 4.739 1.00 93.00 11 A 1 ATOM 85 C CD1 . PHE A 1 11 ? -3.758 -0.920 4.547 1.00 89.95 11 A 1 ATOM 86 C CD2 . PHE A 1 11 ? -2.702 -3.105 4.584 1.00 90.26 11 A 1 ATOM 87 C CE1 . PHE A 1 11 ? -4.981 -1.513 4.204 1.00 88.44 11 A 1 ATOM 88 C CE2 . PHE A 1 11 ? -3.922 -3.701 4.235 1.00 88.74 11 A 1 ATOM 89 C CZ . PHE A 1 11 ? -5.062 -2.905 4.046 1.00 88.32 11 A 1 ATOM 90 N N . VAL A 1 12 ? -0.893 1.265 3.020 1.00 97.42 12 A 1 ATOM 91 C CA . VAL A 1 12 ? -1.351 2.253 2.030 1.00 97.27 12 A 1 ATOM 92 C C . VAL A 1 12 ? -0.500 2.182 0.758 1.00 97.43 12 A 1 ATOM 93 O O . VAL A 1 12 ? -1.044 2.180 -0.347 1.00 96.90 12 A 1 ATOM 94 C CB . VAL A 1 12 ? -1.327 3.672 2.631 1.00 96.73 12 A 1 ATOM 95 C CG1 . VAL A 1 12 ? -1.643 4.752 1.596 1.00 94.36 12 A 1 ATOM 96 C CG2 . VAL A 1 12 ? -2.365 3.793 3.752 1.00 94.07 12 A 1 ATOM 97 N N . LEU A 1 13 ? 0.819 2.070 0.898 1.00 97.17 13 A 1 ATOM 98 C CA . LEU A 1 13 ? 1.733 1.949 -0.237 1.00 96.93 13 A 1 ATOM 99 C C . LEU A 1 13 ? 1.445 0.683 -1.054 1.00 97.25 13 A 1 ATOM 100 O O . LEU A 1 13 ? 1.441 0.730 -2.279 1.00 97.05 13 A 1 ATOM 101 C CB . LEU A 1 13 ? 3.176 1.946 0.291 1.00 96.52 13 A 1 ATOM 102 C CG . LEU A 1 13 ? 4.173 2.462 -0.757 1.00 88.89 13 A 1 ATOM 103 C CD1 . LEU A 1 13 ? 4.225 3.993 -0.739 1.00 86.74 13 A 1 ATOM 104 C CD2 . LEU A 1 13 ? 5.574 1.931 -0.466 1.00 88.76 13 A 1 ATOM 105 N N . THR A 1 14 ? 1.162 -0.432 -0.389 1.00 97.09 14 A 1 ATOM 106 C CA . THR A 1 14 ? 0.831 -1.701 -1.045 1.00 97.15 14 A 1 ATOM 107 C C . THR A 1 14 ? -0.444 -1.576 -1.878 1.00 97.39 14 A 1 ATOM 108 O O . THR A 1 14 ? -0.459 -2.013 -3.027 1.00 96.58 14 A 1 ATOM 109 C CB . THR A 1 14 ? 0.682 -2.822 -0.008 1.00 96.39 14 A 1 ATOM 110 O OG1 . THR A 1 14 ? 1.868 -2.960 0.742 1.00 90.42 14 A 1 ATOM 111 C CG2 . THR A 1 14 ? 0.427 -4.183 -0.654 1.00 89.48 14 A 1 ATOM 112 N N . ILE A 1 15 ? -1.485 -0.939 -1.353 1.00 97.57 15 A 1 ATOM 113 C CA . ILE A 1 15 ? -2.730 -0.699 -2.099 1.00 97.18 15 A 1 ATOM 114 C C . ILE A 1 15 ? -2.450 0.143 -3.349 1.00 97.23 15 A 1 ATOM 115 O O . ILE A 1 15 ? -2.950 -0.173 -4.428 1.00 96.48 15 A 1 ATOM 116 C CB . ILE A 1 15 ? -3.784 -0.033 -1.194 1.00 96.61 15 A 1 ATOM 117 C CG1 . ILE A 1 15 ? -4.242 -1.022 -0.098 1.00 94.48 15 A 1 ATOM 118 C CG2 . ILE A 1 15 ? -5.006 0.433 -2.010 1.00 93.46 15 A 1 ATOM 119 C CD1 . ILE A 1 15 ? -5.047 -0.363 1.015 1.00 88.35 15 A 1 ATOM 120 N N . PHE A 1 16 ? -1.624 1.198 -3.232 1.00 97.03 16 A 1 ATOM 121 C CA . PHE A 1 16 ? -1.236 2.025 -4.372 1.00 96.72 16 A 1 ATOM 122 C C . PHE A 1 16 ? -0.527 1.200 -5.439 1.00 97.02 16 A 1 ATOM 123 O O . PHE A 1 16 ? -0.931 1.222 -6.599 1.00 96.05 16 A 1 ATOM 124 C CB . PHE A 1 16 ? -0.352 3.190 -3.903 1.00 95.90 16 A 1 ATOM 125 C CG . PHE A 1 16 ? -1.068 4.522 -3.910 1.00 93.01 16 A 1 ATOM 126 C CD1 . PHE A 1 16 ? -2.170 4.748 -3.072 1.00 89.47 16 A 1 ATOM 127 C CD2 . PHE A 1 16 ? -0.635 5.536 -4.782 1.00 90.38 16 A 1 ATOM 128 C CE1 . PHE A 1 16 ? -2.845 5.977 -3.104 1.00 88.08 16 A 1 ATOM 129 C CE2 . PHE A 1 16 ? -1.305 6.769 -4.809 1.00 88.65 16 A 1 ATOM 130 C CZ . PHE A 1 16 ? -2.412 6.990 -3.974 1.00 88.74 16 A 1 ATOM 131 N N . VAL A 1 17 ? 0.487 0.421 -5.068 1.00 97.71 17 A 1 ATOM 132 C CA . VAL A 1 17 ? 1.258 -0.407 -6.005 1.00 97.56 17 A 1 ATOM 133 C C . VAL A 1 17 ? 0.363 -1.435 -6.702 1.00 97.62 17 A 1 ATOM 134 O O . VAL A 1 17 ? 0.464 -1.605 -7.915 1.00 96.76 17 A 1 ATOM 135 C CB . VAL A 1 17 ? 2.429 -1.094 -5.283 1.00 96.92 17 A 1 ATOM 136 C CG1 . VAL A 1 17 ? 3.158 -2.095 -6.178 1.00 93.90 17 A 1 ATOM 137 C CG2 . VAL A 1 17 ? 3.460 -0.059 -4.829 1.00 94.34 17 A 1 ATOM 138 N N . VAL A 1 18 ? -0.534 -2.090 -5.978 1.00 98.00 18 A 1 ATOM 139 C CA . VAL A 1 18 ? -1.473 -3.063 -6.554 1.00 97.68 18 A 1 ATOM 140 C C . VAL A 1 18 ? -2.438 -2.382 -7.527 1.00 97.64 18 A 1 ATOM 141 O O . VAL A 1 18 ? -2.684 -2.913 -8.607 1.00 96.70 18 A 1 ATOM 142 C CB . VAL A 1 18 ? -2.228 -3.810 -5.439 1.00 96.92 18 A 1 ATOM 143 C CG1 . VAL A 1 18 ? -3.348 -4.699 -5.981 1.00 93.34 18 A 1 ATOM 144 C CG2 . VAL A 1 18 ? -1.269 -4.718 -4.663 1.00 94.09 18 A 1 ATOM 145 N N . SER A 1 19 ? -2.932 -1.190 -7.197 1.00 97.49 19 A 1 ATOM 146 C CA . SER A 1 19 ? -3.837 -0.439 -8.074 1.00 97.15 19 A 1 ATOM 147 C C . SER A 1 19 ? -3.156 -0.026 -9.384 1.00 96.87 19 A 1 ATOM 148 O O . SER A 1 19 ? -3.760 -0.133 -10.445 1.00 94.90 19 A 1 ATOM 149 C CB . SER A 1 19 ? -4.368 0.804 -7.361 1.00 96.25 19 A 1 ATOM 150 O OG . SER A 1 19 ? -5.085 0.450 -6.199 1.00 86.76 19 A 1 ATOM 151 N N . PHE A 1 20 ? -1.890 0.415 -9.325 1.00 97.29 20 A 1 ATOM 152 C CA . PHE A 1 20 ? -1.126 0.771 -10.529 1.00 96.96 20 A 1 ATOM 153 C C . PHE A 1 20 ? -0.660 -0.458 -11.314 1.00 96.95 20 A 1 ATOM 154 O O . PHE A 1 20 ? -0.587 -0.407 -12.539 1.00 94.84 20 A 1 ATOM 155 C CB . PHE A 1 20 ? 0.073 1.641 -10.133 1.00 95.95 20 A 1 ATOM 156 C CG . PHE A 1 20 ? -0.296 3.076 -9.825 1.00 92.89 20 A 1 ATOM 157 C CD1 . PHE A 1 20 ? -0.756 3.912 -10.851 1.00 87.58 20 A 1 ATOM 158 C CD2 . PHE A 1 20 ? -0.186 3.578 -8.523 1.00 87.41 20 A 1 ATOM 159 C CE1 . PHE A 1 20 ? -1.116 5.236 -10.578 1.00 85.92 20 A 1 ATOM 160 C CE2 . PHE A 1 20 ? -0.547 4.909 -8.244 1.00 86.40 20 A 1 ATOM 161 C CZ . PHE A 1 20 ? -1.015 5.732 -9.273 1.00 85.17 20 A 1 ATOM 162 N N . GLY A 1 21 ? -0.354 -1.569 -10.655 1.00 94.16 21 A 1 ATOM 163 C CA . GLY A 1 21 ? 0.089 -2.806 -11.303 1.00 92.29 21 A 1 ATOM 164 C C . GLY A 1 21 ? -1.036 -3.597 -11.975 1.00 91.55 21 A 1 ATOM 165 O O . GLY A 1 21 ? -0.751 -4.478 -12.786 1.00 87.65 21 A 1 ATOM 166 N N . HIS A 1 22 ? -2.290 -3.290 -11.657 1.00 93.10 22 A 1 ATOM 167 C CA . HIS A 1 22 ? -3.464 -3.962 -12.236 1.00 92.01 22 A 1 ATOM 168 C C . HIS A 1 22 ? -4.065 -3.199 -13.434 1.00 90.73 22 A 1 ATOM 169 O O . HIS A 1 22 ? -5.060 -3.638 -14.009 1.00 84.34 22 A 1 ATOM 170 C CB . HIS A 1 22 ? -4.492 -4.222 -11.126 1.00 89.13 22 A 1 ATOM 171 C CG . HIS A 1 22 ? -5.284 -5.473 -11.352 1.00 80.71 22 A 1 ATOM 172 N ND1 . HIS A 1 22 ? -6.322 -5.630 -12.232 1.00 71.23 22 A 1 ATOM 173 C CD2 . HIS A 1 22 ? -5.106 -6.690 -10.740 1.00 69.78 22 A 1 ATOM 174 C CE1 . HIS A 1 22 ? -6.751 -6.904 -12.156 1.00 69.44 22 A 1 ATOM 175 N NE2 . HIS A 1 22 ? -6.041 -7.577 -11.258 1.00 69.29 22 A 1 ATOM 176 N N . CYS A 1 23 ? -3.477 -2.055 -13.819 1.00 90.66 23 A 1 ATOM 177 C CA . CYS A 1 23 ? -3.856 -1.277 -15.001 1.00 87.86 23 A 1 ATOM 178 C C . CYS A 1 23 ? -3.079 -1.720 -16.243 1.00 83.92 23 A 1 ATOM 179 O O . CYS A 1 23 ? -1.884 -2.034 -16.110 1.00 77.12 23 A 1 ATOM 180 C CB . CYS A 1 23 ? -3.665 0.218 -14.726 1.00 80.42 23 A 1 ATOM 181 S SG . CYS A 1 23 ? -4.934 0.842 -13.576 1.00 71.18 23 A 1 ATOM 182 O OXT . CYS A 1 23 ? -3.676 -1.732 -17.347 1.00 67.61 23 A 1 #