# 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_spkb44046 # _entry.id spkb44046 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "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" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N ? "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 ILE 2 1 n GLN 3 1 n SER 4 1 n PRO 5 1 n THR 6 1 n SER 7 1 n PHE 8 1 n LEU 9 1 n ILE 10 1 n VAL 11 1 n LEU 12 1 n VAL 13 1 n LEU 14 1 n LEU 15 1 n TRP 16 1 n CYS 17 1 n LYS 18 1 n LEU 19 1 n VAL 20 1 n ILE 21 1 n SER 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 @ 2025-07-06 22:01:15)" _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 90.89 _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 77.48 1 1 A ILE 2 2 78.00 1 2 A GLN 3 2 72.08 1 3 A SER 4 2 85.39 1 4 A PRO 5 2 89.41 1 5 A THR 6 2 90.16 1 6 A SER 7 2 92.59 1 7 A PHE 8 2 92.02 1 8 A LEU 9 2 92.78 1 9 A ILE 10 2 95.07 1 10 A VAL 11 2 96.33 1 11 A LEU 12 2 94.42 1 12 A VAL 13 2 96.95 1 13 A LEU 14 2 96.53 1 14 A LEU 15 2 96.14 1 15 A TRP 16 2 91.99 1 16 A CYS 17 2 97.42 1 17 A LYS 18 2 91.58 1 18 A LEU 19 2 96.28 1 19 A VAL 20 2 96.06 1 20 A ILE 21 2 94.72 1 21 A SER 22 2 93.73 1 22 A CYS 23 2 87.18 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 ILE . 2 A 2 A 3 1 n GLN . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n PRO . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n SER . 7 A 7 A 8 1 n PHE . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n TRP . 16 A 16 A 17 1 n CYS . 17 A 17 A 18 1 n LYS . 18 A 18 A 19 1 n LEU . 19 A 19 A 20 1 n VAL . 20 A 20 A 21 1 n ILE . 21 A 21 A 22 1 n SER . 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 ? -3.467 -22.945 -1.149 1.00 86.24 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.215 -21.698 -0.411 1.00 85.87 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.640 -20.497 -1.235 1.00 84.86 1 A 1 ATOM 4 O O . MET A 1 1 ? -3.462 -20.483 -2.448 1.00 79.86 1 A 1 ATOM 5 C CB . MET A 1 1 ? -1.727 -21.561 -0.075 1.00 81.34 1 A 1 ATOM 6 C CG . MET A 1 1 ? -1.286 -22.584 0.964 1.00 73.99 1 A 1 ATOM 7 S SD . MET A 1 1 ? 0.461 -22.451 1.366 1.00 66.59 1 A 1 ATOM 8 C CE . MET A 1 1 ? 0.564 -23.616 2.716 1.00 61.08 1 A 1 ATOM 9 N N . ILE A 1 2 ? -4.194 -19.498 -0.578 1.00 84.80 2 A 1 ATOM 10 C CA . ILE A 1 2 ? -4.644 -18.289 -1.258 1.00 85.28 2 A 1 ATOM 11 C C . ILE A 1 2 ? -3.726 -17.127 -0.907 1.00 84.46 2 A 1 ATOM 12 O O . ILE A 1 2 ? -3.567 -16.787 0.267 1.00 80.22 2 A 1 ATOM 13 C CB . ILE A 1 2 ? -6.077 -17.937 -0.864 1.00 81.76 2 A 1 ATOM 14 C CG1 . ILE A 1 2 ? -7.016 -19.093 -1.188 1.00 72.11 2 A 1 ATOM 15 C CG2 . ILE A 1 2 ? -6.522 -16.664 -1.565 1.00 71.13 2 A 1 ATOM 16 C CD1 . ILE A 1 2 ? -8.419 -18.884 -0.646 1.00 64.22 2 A 1 ATOM 17 N N . GLN A 1 3 ? -3.136 -16.526 -1.920 1.00 85.24 3 A 1 ATOM 18 C CA . GLN A 1 3 ? -2.263 -15.377 -1.711 1.00 85.57 3 A 1 ATOM 19 C C . GLN A 1 3 ? -2.996 -14.085 -2.018 1.00 84.10 3 A 1 ATOM 20 O O . GLN A 1 3 ? -3.682 -13.979 -3.029 1.00 77.64 3 A 1 ATOM 21 C CB . GLN A 1 3 ? -1.022 -15.474 -2.592 1.00 78.08 3 A 1 ATOM 22 C CG . GLN A 1 3 ? -0.027 -16.480 -2.072 1.00 65.30 3 A 1 ATOM 23 C CD . GLN A 1 3 ? 1.249 -16.480 -2.866 1.00 60.52 3 A 1 ATOM 24 O OE1 . GLN A 1 3 ? 1.303 -16.983 -3.976 1.00 59.94 3 A 1 ATOM 25 N NE2 . GLN A 1 3 ? 2.291 -15.896 -2.319 1.00 52.36 3 A 1 ATOM 26 N N . SER A 1 4 ? -2.848 -13.117 -1.139 1.00 88.01 4 A 1 ATOM 27 C CA . SER A 1 4 ? -3.469 -11.819 -1.338 1.00 89.89 4 A 1 ATOM 28 C C . SER A 1 4 ? -2.569 -10.946 -2.201 1.00 91.19 4 A 1 ATOM 29 O O . SER A 1 4 ? -1.352 -11.132 -2.221 1.00 88.75 4 A 1 ATOM 30 C CB . SER A 1 4 ? -3.717 -11.138 0.003 1.00 84.85 4 A 1 ATOM 31 O OG . SER A 1 4 ? -2.508 -10.959 0.700 1.00 69.63 4 A 1 ATOM 32 N N . PRO A 1 5 ? -3.133 -9.980 -2.896 1.00 90.10 5 A 1 ATOM 33 C CA . PRO A 1 5 ? -2.362 -9.081 -3.751 1.00 92.20 5 A 1 ATOM 34 C C . PRO A 1 5 ? -1.485 -8.140 -2.927 1.00 93.59 5 A 1 ATOM 35 O O . PRO A 1 5 ? -1.853 -6.994 -2.673 1.00 90.59 5 A 1 ATOM 36 C CB . PRO A 1 5 ? -3.432 -8.311 -4.512 1.00 88.73 5 A 1 ATOM 37 C CG . PRO A 1 5 ? -4.637 -8.378 -3.638 1.00 84.01 5 A 1 ATOM 38 C CD . PRO A 1 5 ? -4.553 -9.707 -2.930 1.00 86.63 5 A 1 ATOM 39 N N . THR A 1 6 ? -0.337 -8.633 -2.503 1.00 93.69 6 A 1 ATOM 40 C CA . THR A 1 6 ? 0.586 -7.846 -1.695 1.00 94.39 6 A 1 ATOM 41 C C . THR A 1 6 ? 1.027 -6.591 -2.433 1.00 94.76 6 A 1 ATOM 42 O O . THR A 1 6 ? 1.212 -5.534 -1.827 1.00 93.40 6 A 1 ATOM 43 C CB . THR A 1 6 ? 1.824 -8.664 -1.322 1.00 92.79 6 A 1 ATOM 44 O OG1 . THR A 1 6 ? 1.436 -9.922 -0.786 1.00 82.30 6 A 1 ATOM 45 C CG2 . THR A 1 6 ? 2.659 -7.915 -0.296 1.00 79.76 6 A 1 ATOM 46 N N . SER A 1 7 ? 1.186 -6.710 -3.740 1.00 94.45 7 A 1 ATOM 47 C CA . SER A 1 7 ? 1.591 -5.573 -4.560 1.00 94.86 7 A 1 ATOM 48 C C . SER A 1 7 ? 0.581 -4.437 -4.454 1.00 95.50 7 A 1 ATOM 49 O O . SER A 1 7 ? 0.945 -3.264 -4.446 1.00 94.46 7 A 1 ATOM 50 C CB . SER A 1 7 ? 1.742 -5.997 -6.010 1.00 92.86 7 A 1 ATOM 51 O OG . SER A 1 7 ? 2.702 -7.031 -6.114 1.00 83.41 7 A 1 ATOM 52 N N . PHE A 1 8 ? -0.678 -4.798 -4.357 1.00 94.68 8 A 1 ATOM 53 C CA . PHE A 1 8 ? -1.737 -3.806 -4.233 1.00 95.25 8 A 1 ATOM 54 C C . PHE A 1 8 ? -1.594 -3.029 -2.930 1.00 96.25 8 A 1 ATOM 55 O O . PHE A 1 8 ? -1.820 -1.819 -2.886 1.00 96.18 8 A 1 ATOM 56 C CB . PHE A 1 8 ? -3.097 -4.492 -4.291 1.00 94.34 8 A 1 ATOM 57 C CG . PHE A 1 8 ? -4.242 -3.519 -4.278 1.00 92.76 8 A 1 ATOM 58 C CD1 . PHE A 1 8 ? -4.594 -2.834 -5.428 1.00 90.00 8 A 1 ATOM 59 C CD2 . PHE A 1 8 ? -4.952 -3.292 -3.114 1.00 89.61 8 A 1 ATOM 60 C CE1 . PHE A 1 8 ? -5.643 -1.933 -5.420 1.00 87.74 8 A 1 ATOM 61 C CE2 . PHE A 1 8 ? -6.007 -2.384 -3.100 1.00 87.97 8 A 1 ATOM 62 C CZ . PHE A 1 8 ? -6.348 -1.708 -4.252 1.00 87.39 8 A 1 ATOM 63 N N . LEU A 1 9 ? -1.209 -3.726 -1.873 1.00 95.74 9 A 1 ATOM 64 C CA . LEU A 1 9 ? -1.019 -3.093 -0.574 1.00 96.09 9 A 1 ATOM 65 C C . LEU A 1 9 ? 0.103 -2.065 -0.632 1.00 96.95 9 A 1 ATOM 66 O O . LEU A 1 9 ? 0.011 -0.995 -0.030 1.00 97.07 9 A 1 ATOM 67 C CB . LEU A 1 9 ? -0.695 -4.148 0.483 1.00 95.27 9 A 1 ATOM 68 C CG . LEU A 1 9 ? -1.821 -5.145 0.744 1.00 87.66 9 A 1 ATOM 69 C CD1 . LEU A 1 9 ? -1.367 -6.210 1.729 1.00 86.26 9 A 1 ATOM 70 C CD2 . LEU A 1 9 ? -3.055 -4.427 1.272 1.00 87.20 9 A 1 ATOM 71 N N . ILE A 1 10 ? 1.153 -2.400 -1.350 1.00 96.78 10 A 1 ATOM 72 C CA . ILE A 1 10 ? 2.288 -1.493 -1.499 1.00 96.93 10 A 1 ATOM 73 C C . ILE A 1 10 ? 1.855 -0.211 -2.197 1.00 97.51 10 A 1 ATOM 74 O O . ILE A 1 10 ? 2.195 0.893 -1.763 1.00 97.34 10 A 1 ATOM 75 C CB . ILE A 1 10 ? 3.421 -2.162 -2.289 1.00 96.42 10 A 1 ATOM 76 C CG1 . ILE A 1 10 ? 3.929 -3.397 -1.538 1.00 93.83 10 A 1 ATOM 77 C CG2 . ILE A 1 10 ? 4.560 -1.166 -2.510 1.00 93.16 10 A 1 ATOM 78 C CD1 . ILE A 1 10 ? 4.915 -4.224 -2.337 1.00 88.56 10 A 1 ATOM 79 N N . VAL A 1 11 ? 1.102 -0.357 -3.259 1.00 97.32 11 A 1 ATOM 80 C CA . VAL A 1 11 ? 0.603 0.799 -4.002 1.00 97.30 11 A 1 ATOM 81 C C . VAL A 1 11 ? -0.304 1.649 -3.126 1.00 97.76 11 A 1 ATOM 82 O O . VAL A 1 11 ? -0.270 2.879 -3.176 1.00 97.57 11 A 1 ATOM 83 C CB . VAL A 1 11 ? -0.160 0.355 -5.256 1.00 96.54 11 A 1 ATOM 84 C CG1 . VAL A 1 11 ? -0.748 1.552 -5.985 1.00 93.85 11 A 1 ATOM 85 C CG2 . VAL A 1 11 ? 0.756 -0.431 -6.175 1.00 93.97 11 A 1 ATOM 86 N N . LEU A 1 12 ? -1.097 0.983 -2.328 1.00 97.28 12 A 1 ATOM 87 C CA . LEU A 1 12 ? -2.012 1.672 -1.427 1.00 97.15 12 A 1 ATOM 88 C C . LEU A 1 12 ? -1.243 2.524 -0.423 1.00 97.42 12 A 1 ATOM 89 O O . LEU A 1 12 ? -1.606 3.669 -0.160 1.00 97.32 12 A 1 ATOM 90 C CB . LEU A 1 12 ? -2.877 0.648 -0.686 1.00 96.60 12 A 1 ATOM 91 C CG . LEU A 1 12 ? -3.941 1.260 0.228 1.00 90.70 12 A 1 ATOM 92 C CD1 . LEU A 1 12 ? -4.978 2.014 -0.591 1.00 88.71 12 A 1 ATOM 93 C CD2 . LEU A 1 12 ? -4.613 0.174 1.053 1.00 90.15 12 A 1 ATOM 94 N N . VAL A 1 13 ? -0.190 1.966 0.136 1.00 98.02 13 A 1 ATOM 95 C CA . VAL A 1 13 ? 0.637 2.689 1.101 1.00 97.86 13 A 1 ATOM 96 C C . VAL A 1 13 ? 1.328 3.876 0.439 1.00 97.98 13 A 1 ATOM 97 O O . VAL A 1 13 ? 1.445 4.951 1.033 1.00 97.37 13 A 1 ATOM 98 C CB . VAL A 1 13 ? 1.685 1.757 1.731 1.00 97.27 13 A 1 ATOM 99 C CG1 . VAL A 1 13 ? 2.637 2.523 2.642 1.00 95.13 13 A 1 ATOM 100 C CG2 . VAL A 1 13 ? 0.984 0.661 2.521 1.00 95.05 13 A 1 ATOM 101 N N . LEU A 1 14 ? 1.776 3.682 -0.781 1.00 97.89 14 A 1 ATOM 102 C CA . LEU A 1 14 ? 2.464 4.743 -1.508 1.00 97.80 14 A 1 ATOM 103 C C . LEU A 1 14 ? 1.546 5.935 -1.743 1.00 97.74 14 A 1 ATOM 104 O O . LEU A 1 14 ? 1.936 7.080 -1.508 1.00 97.23 14 A 1 ATOM 105 C CB . LEU A 1 14 ? 2.976 4.211 -2.851 1.00 97.63 14 A 1 ATOM 106 C CG . LEU A 1 14 ? 4.157 3.252 -2.728 1.00 95.63 14 A 1 ATOM 107 C CD1 . LEU A 1 14 ? 4.483 2.625 -4.077 1.00 93.82 14 A 1 ATOM 108 C CD2 . LEU A 1 14 ? 5.374 3.986 -2.183 1.00 94.50 14 A 1 ATOM 109 N N . LEU A 1 15 ? 0.345 5.674 -2.203 1.00 98.08 15 A 1 ATOM 110 C CA . LEU A 1 15 ? -0.601 6.752 -2.462 1.00 97.85 15 A 1 ATOM 111 C C . LEU A 1 15 ? -1.039 7.399 -1.153 1.00 97.83 15 A 1 ATOM 112 O O . LEU A 1 15 ? -1.293 8.603 -1.099 1.00 97.38 15 A 1 ATOM 113 C CB . LEU A 1 15 ? -1.808 6.223 -3.251 1.00 97.66 15 A 1 ATOM 114 C CG . LEU A 1 15 ? -2.755 5.303 -2.478 1.00 94.85 15 A 1 ATOM 115 C CD1 . LEU A 1 15 ? -3.854 6.112 -1.783 1.00 92.30 15 A 1 ATOM 116 C CD2 . LEU A 1 15 ? -3.393 4.299 -3.424 1.00 93.17 15 A 1 ATOM 117 N N . TRP A 1 16 ? -1.119 6.602 -0.095 1.00 97.40 16 A 1 ATOM 118 C CA . TRP A 1 16 ? -1.504 7.115 1.215 1.00 97.17 16 A 1 ATOM 119 C C . TRP A 1 16 ? -0.444 8.075 1.735 1.00 97.32 16 A 1 ATOM 120 O O . TRP A 1 16 ? -0.758 9.186 2.171 1.00 96.31 16 A 1 ATOM 121 C CB . TRP A 1 16 ? -1.692 5.958 2.198 1.00 96.71 16 A 1 ATOM 122 C CG . TRP A 1 16 ? -2.234 6.398 3.519 1.00 94.56 16 A 1 ATOM 123 C CD1 . TRP A 1 16 ? -3.539 6.572 3.840 1.00 88.93 16 A 1 ATOM 124 C CD2 . TRP A 1 16 ? -1.482 6.741 4.700 1.00 92.06 16 A 1 ATOM 125 N NE1 . TRP A 1 16 ? -3.645 6.999 5.143 1.00 88.89 16 A 1 ATOM 126 C CE2 . TRP A 1 16 ? -2.402 7.109 5.699 1.00 92.00 16 A 1 ATOM 127 C CE3 . TRP A 1 16 ? -0.116 6.763 5.003 1.00 88.83 16 A 1 ATOM 128 C CZ2 . TRP A 1 16 ? -1.986 7.500 6.976 1.00 88.39 16 A 1 ATOM 129 C CZ3 . TRP A 1 16 ? 0.293 7.153 6.281 1.00 84.44 16 A 1 ATOM 130 C CH2 . TRP A 1 16 ? -0.643 7.518 7.247 1.00 84.85 16 A 1 ATOM 131 N N . CYS A 1 17 ? 0.802 7.659 1.669 1.00 98.08 17 A 1 ATOM 132 C CA . CYS A 1 17 ? 1.902 8.505 2.111 1.00 98.10 17 A 1 ATOM 133 C C . CYS A 1 17 ? 1.975 9.781 1.279 1.00 98.17 17 A 1 ATOM 134 O O . CYS A 1 17 ? 2.268 10.856 1.799 1.00 97.40 17 A 1 ATOM 135 C CB . CYS A 1 17 ? 3.224 7.740 2.013 1.00 97.69 17 A 1 ATOM 136 S SG . CYS A 1 17 ? 3.353 6.401 3.215 1.00 95.08 17 A 1 ATOM 137 N N . LYS A 1 18 ? 1.710 9.653 0.012 1.00 97.97 18 A 1 ATOM 138 C CA . LYS A 1 18 ? 1.730 10.798 -0.894 1.00 97.71 18 A 1 ATOM 139 C C . LYS A 1 18 ? 0.695 11.836 -0.472 1.00 97.75 18 A 1 ATOM 140 O O . LYS A 1 18 ? 0.991 13.031 -0.416 1.00 97.01 18 A 1 ATOM 141 C CB . LYS A 1 18 ? 1.455 10.331 -2.322 1.00 97.29 18 A 1 ATOM 142 C CG . LYS A 1 18 ? 1.414 11.473 -3.321 1.00 91.53 18 A 1 ATOM 143 C CD . LYS A 1 18 ? 0.987 10.978 -4.691 1.00 86.92 18 A 1 ATOM 144 C CE . LYS A 1 18 ? 0.825 12.132 -5.670 1.00 83.71 18 A 1 ATOM 145 N NZ . LYS A 1 18 ? 0.305 11.643 -6.972 1.00 74.36 18 A 1 ATOM 146 N N . LEU A 1 19 ? -0.502 11.386 -0.168 1.00 98.26 19 A 1 ATOM 147 C CA . LEU A 1 19 ? -1.582 12.281 0.226 1.00 98.19 19 A 1 ATOM 148 C C . LEU A 1 19 ? -1.355 12.859 1.616 1.00 98.12 19 A 1 ATOM 149 O O . LEU A 1 19 ? -1.666 14.024 1.864 1.00 97.45 19 A 1 ATOM 150 C CB . LEU A 1 19 ? -2.916 11.531 0.186 1.00 98.02 19 A 1 ATOM 151 C CG . LEU A 1 19 ? -3.359 11.102 -1.212 1.00 95.70 19 A 1 ATOM 152 C CD1 . LEU A 1 19 ? -4.594 10.213 -1.125 1.00 91.67 19 A 1 ATOM 153 C CD2 . LEU A 1 19 ? -3.642 12.316 -2.079 1.00 92.85 19 A 1 ATOM 154 N N . VAL A 1 20 ? -0.813 12.054 2.512 1.00 98.23 20 A 1 ATOM 155 C CA . VAL A 1 20 ? -0.575 12.491 3.885 1.00 97.95 20 A 1 ATOM 156 C C . VAL A 1 20 ? 0.596 13.457 3.976 1.00 97.79 20 A 1 ATOM 157 O O . VAL A 1 20 ? 0.508 14.498 4.634 1.00 96.49 20 A 1 ATOM 158 C CB . VAL A 1 20 ? -0.327 11.286 4.801 1.00 96.94 20 A 1 ATOM 159 C CG1 . VAL A 1 20 ? 0.096 11.730 6.190 1.00 92.01 20 A 1 ATOM 160 C CG2 . VAL A 1 20 ? -1.586 10.444 4.882 1.00 93.03 20 A 1 ATOM 161 N N . ILE A 1 21 ? 1.696 13.111 3.337 1.00 97.54 21 A 1 ATOM 162 C CA . ILE A 1 21 ? 2.901 13.935 3.387 1.00 97.13 21 A 1 ATOM 163 C C . ILE A 1 21 ? 2.807 15.128 2.444 1.00 96.75 21 A 1 ATOM 164 O O . ILE A 1 21 ? 3.027 16.273 2.851 1.00 95.70 21 A 1 ATOM 165 C CB . ILE A 1 21 ? 4.150 13.098 3.050 1.00 96.43 21 A 1 ATOM 166 C CG1 . ILE A 1 21 ? 4.299 11.953 4.057 1.00 93.60 21 A 1 ATOM 167 C CG2 . ILE A 1 21 ? 5.389 13.990 3.060 1.00 91.80 21 A 1 ATOM 168 C CD1 . ILE A 1 21 ? 5.409 10.981 3.704 1.00 88.79 21 A 1 ATOM 169 N N . SER A 1 22 ? 2.498 14.855 1.188 1.00 96.82 22 A 1 ATOM 170 C CA . SER A 1 22 ? 2.397 15.916 0.189 1.00 96.25 22 A 1 ATOM 171 C C . SER A 1 22 ? 1.061 16.644 0.280 1.00 95.48 22 A 1 ATOM 172 O O . SER A 1 22 ? 0.925 17.760 -0.222 1.00 92.31 22 A 1 ATOM 173 C CB . SER A 1 22 ? 2.590 15.352 -1.220 1.00 94.90 22 A 1 ATOM 174 O OG . SER A 1 22 ? 3.879 14.781 -1.366 1.00 86.59 22 A 1 ATOM 175 N N . CYS A 1 23 ? 0.107 15.975 0.940 1.00 94.96 23 A 1 ATOM 176 C CA . CYS A 1 23 ? -1.247 16.500 1.092 1.00 93.16 23 A 1 ATOM 177 C C . CYS A 1 23 ? -1.973 16.551 -0.243 1.00 90.91 23 A 1 ATOM 178 O O . CYS A 1 23 ? -1.843 17.541 -0.974 1.00 86.65 23 A 1 ATOM 179 C CB . CYS A 1 23 ? -1.235 17.886 1.714 1.00 88.46 23 A 1 ATOM 180 S SG . CYS A 1 23 ? -2.897 18.513 1.988 1.00 79.73 23 A 1 ATOM 181 O OXT . CYS A 1 23 ? -2.674 15.565 -0.533 1.00 76.37 23 A 1 #