# 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_spkb26486 # _entry.id spkb26486 # 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" 89.093 ALA y ALANINE C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "L-PEPTIDE LINKING" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "L-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" "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 HIS 2 1 n ILE 3 1 n VAL 4 1 n CYS 5 1 n LYS 6 1 n VAL 7 1 n ALA 8 1 n LEU 9 1 n VAL 10 1 n SER 11 1 n CYS 12 1 n MET 13 1 n PHE 14 1 n LEU 15 1 n LEU 16 1 n PHE 17 1 n LYS 18 1 n ASP 19 1 n VAL 20 1 n ASP 21 1 n ALA 22 # _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 @ 2025-07-12 07:58:58)" _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 83.13 _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 74.06 1 1 A HIS 2 2 74.73 1 2 A ILE 3 2 82.78 1 3 A VAL 4 2 85.18 1 4 A CYS 5 2 84.04 1 5 A LYS 6 2 81.80 1 6 A VAL 7 2 89.16 1 7 A ALA 8 2 91.21 1 8 A LEU 9 2 85.07 1 9 A VAL 10 2 88.20 1 10 A SER 11 2 87.55 1 11 A CYS 12 2 87.18 1 12 A MET 13 2 83.84 1 13 A PHE 14 2 82.93 1 14 A LEU 15 2 86.30 1 15 A LEU 16 2 85.42 1 16 A PHE 17 2 82.09 1 17 A LYS 18 2 81.22 1 18 A ASP 19 2 84.14 1 19 A VAL 20 2 84.90 1 20 A ASP 21 2 77.02 1 21 A ALA 22 2 79.32 1 22 # _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 HIS . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n CYS . 5 A 5 A 6 1 n LYS . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n SER . 11 A 11 A 12 1 n CYS . 12 A 12 A 13 1 n MET . 13 A 13 A 14 1 n PHE . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n PHE . 17 A 17 A 18 1 n LYS . 18 A 18 A 19 1 n ASP . 19 A 19 A 20 1 n VAL . 20 A 20 A 21 1 n ASP . 21 A 21 A 22 1 n ALA . 22 A 22 # _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 ? -13.641 1.090 11.367 1.00 79.81 1 A 1 ATOM 2 C CA . MET A 1 1 ? -12.407 1.904 11.475 1.00 82.77 1 A 1 ATOM 3 C C . MET A 1 1 ? -11.142 1.119 11.095 1.00 84.09 1 A 1 ATOM 4 O O . MET A 1 1 ? -10.244 1.684 10.491 1.00 79.95 1 A 1 ATOM 5 C CB . MET A 1 1 ? -12.319 2.518 12.884 1.00 76.97 1 A 1 ATOM 6 C CG . MET A 1 1 ? -11.764 3.948 12.838 1.00 69.78 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.083 4.854 14.365 1.00 62.86 1 A 1 ATOM 8 C CE . MET A 1 1 ? -11.385 6.461 13.959 1.00 56.25 1 A 1 ATOM 9 N N . HIS A 1 2 ? -11.089 -0.195 11.362 1.00 82.45 2 A 1 ATOM 10 C CA . HIS A 1 2 ? -9.913 -1.032 11.066 1.00 84.55 2 A 1 ATOM 11 C C . HIS A 1 2 ? -9.580 -1.135 9.570 1.00 85.36 2 A 1 ATOM 12 O O . HIS A 1 2 ? -8.407 -1.179 9.204 1.00 82.15 2 A 1 ATOM 13 C CB . HIS A 1 2 ? -10.135 -2.442 11.653 1.00 81.34 2 A 1 ATOM 14 C CG . HIS A 1 2 ? -9.406 -2.662 12.946 1.00 72.94 2 A 1 ATOM 15 N ND1 . HIS A 1 2 ? -8.544 -3.709 13.193 1.00 64.69 2 A 1 ATOM 16 C CD2 . HIS A 1 2 ? -9.448 -1.902 14.078 1.00 64.87 2 A 1 ATOM 17 C CE1 . HIS A 1 2 ? -8.088 -3.575 14.443 1.00 63.68 2 A 1 ATOM 18 N NE2 . HIS A 1 2 ? -8.612 -2.486 15.018 1.00 65.24 2 A 1 ATOM 19 N N . ILE A 1 3 ? -10.599 -1.161 8.691 1.00 83.85 3 A 1 ATOM 20 C CA . ILE A 1 3 ? -10.391 -1.287 7.242 1.00 86.12 3 A 1 ATOM 21 C C . ILE A 1 3 ? -9.703 -0.039 6.687 1.00 86.93 3 A 1 ATOM 22 O O . ILE A 1 3 ? -8.758 -0.148 5.907 1.00 84.88 3 A 1 ATOM 23 C CB . ILE A 1 3 ? -11.729 -1.573 6.531 1.00 86.36 3 A 1 ATOM 24 C CG1 . ILE A 1 3 ? -12.321 -2.915 7.023 1.00 81.46 3 A 1 ATOM 25 C CG2 . ILE A 1 3 ? -11.536 -1.599 5.003 1.00 79.50 3 A 1 ATOM 26 C CD1 . ILE A 1 3 ? -13.745 -3.184 6.525 1.00 73.11 3 A 1 ATOM 27 N N . VAL A 1 4 ? -10.119 1.143 7.126 1.00 87.32 4 A 1 ATOM 28 C CA . VAL A 1 4 ? -9.534 2.421 6.695 1.00 87.90 4 A 1 ATOM 29 C C . VAL A 1 4 ? -8.055 2.501 7.086 1.00 88.15 4 A 1 ATOM 30 O O . VAL A 1 4 ? -7.225 2.896 6.269 1.00 86.56 4 A 1 ATOM 31 C CB . VAL A 1 4 ? -10.321 3.611 7.274 1.00 86.60 4 A 1 ATOM 32 C CG1 . VAL A 1 4 ? -9.748 4.944 6.796 1.00 78.31 4 A 1 ATOM 33 C CG2 . VAL A 1 4 ? -11.793 3.549 6.870 1.00 81.45 4 A 1 ATOM 34 N N . CYS A 1 5 ? -7.705 2.057 8.291 1.00 85.32 5 A 1 ATOM 35 C CA . CYS A 1 5 ? -6.314 2.010 8.746 1.00 86.51 5 A 1 ATOM 36 C C . CYS A 1 5 ? -5.467 1.057 7.886 1.00 88.05 5 A 1 ATOM 37 O O . CYS A 1 5 ? -4.349 1.402 7.523 1.00 86.59 5 A 1 ATOM 38 C CB . CYS A 1 5 ? -6.269 1.587 10.221 1.00 83.96 5 A 1 ATOM 39 S SG . CYS A 1 5 ? -7.072 2.829 11.273 1.00 73.79 5 A 1 ATOM 40 N N . LYS A 1 6 ? -6.003 -0.120 7.510 1.00 87.67 6 A 1 ATOM 41 C CA . LYS A 1 6 ? -5.305 -1.070 6.633 1.00 88.76 6 A 1 ATOM 42 C C . LYS A 1 6 ? -5.076 -0.489 5.239 1.00 89.26 6 A 1 ATOM 43 O O . LYS A 1 6 ? -3.965 -0.582 4.725 1.00 88.78 6 A 1 ATOM 44 C CB . LYS A 1 6 ? -6.075 -2.393 6.547 1.00 88.28 6 A 1 ATOM 45 C CG . LYS A 1 6 ? -5.922 -3.232 7.815 1.00 80.60 6 A 1 ATOM 46 C CD . LYS A 1 6 ? -6.564 -4.606 7.619 1.00 77.25 6 A 1 ATOM 47 C CE . LYS A 1 6 ? -6.316 -5.495 8.841 1.00 71.28 6 A 1 ATOM 48 N NZ . LYS A 1 6 ? -6.786 -6.883 8.606 1.00 64.35 6 A 1 ATOM 49 N N . VAL A 1 7 ? -6.084 0.143 4.651 1.00 90.55 7 A 1 ATOM 50 C CA . VAL A 1 7 ? -5.972 0.785 3.334 1.00 91.26 7 A 1 ATOM 51 C C . VAL A 1 7 ? -4.963 1.936 3.374 1.00 91.87 7 A 1 ATOM 52 O O . VAL A 1 7 ? -4.125 2.043 2.480 1.00 89.94 7 A 1 ATOM 53 C CB . VAL A 1 7 ? -7.351 1.262 2.846 1.00 90.45 7 A 1 ATOM 54 C CG1 . VAL A 1 7 ? -7.252 2.056 1.544 1.00 84.36 7 A 1 ATOM 55 C CG2 . VAL A 1 7 ? -8.268 0.067 2.593 1.00 85.72 7 A 1 ATOM 56 N N . ALA A 1 8 ? -4.994 2.751 4.419 1.00 91.03 8 A 1 ATOM 57 C CA . ALA A 1 8 ? -4.040 3.845 4.596 1.00 91.56 8 A 1 ATOM 58 C C . ALA A 1 8 ? -2.593 3.333 4.727 1.00 92.16 8 A 1 ATOM 59 O O . ALA A 1 8 ? -1.693 3.884 4.097 1.00 90.08 8 A 1 ATOM 60 C CB . ALA A 1 8 ? -4.457 4.670 5.820 1.00 91.20 8 A 1 ATOM 61 N N . LEU A 1 9 ? -2.375 2.248 5.471 1.00 88.72 9 A 1 ATOM 62 C CA . LEU A 1 9 ? -1.055 1.631 5.613 1.00 89.14 9 A 1 ATOM 63 C C . LEU A 1 9 ? -0.545 1.073 4.282 1.00 89.91 9 A 1 ATOM 64 O O . LEU A 1 9 ? 0.599 1.337 3.915 1.00 88.96 9 A 1 ATOM 65 C CB . LEU A 1 9 ? -1.115 0.520 6.675 1.00 88.51 9 A 1 ATOM 66 C CG . LEU A 1 9 ? -1.163 1.039 8.119 1.00 80.53 9 A 1 ATOM 67 C CD1 . LEU A 1 9 ? -1.488 -0.120 9.062 1.00 76.99 9 A 1 ATOM 68 C CD2 . LEU A 1 9 ? 0.166 1.652 8.549 1.00 77.77 9 A 1 ATOM 69 N N . VAL A 1 10 ? -1.383 0.364 3.533 1.00 90.38 10 A 1 ATOM 70 C CA . VAL A 1 10 ? -1.022 -0.180 2.215 1.00 90.05 10 A 1 ATOM 71 C C . VAL A 1 10 ? -0.713 0.949 1.228 1.00 90.46 10 A 1 ATOM 72 O O . VAL A 1 10 ? 0.288 0.883 0.516 1.00 88.58 10 A 1 ATOM 73 C CB . VAL A 1 10 ? -2.136 -1.100 1.686 1.00 89.20 10 A 1 ATOM 74 C CG1 . VAL A 1 10 ? -1.895 -1.536 0.239 1.00 83.61 10 A 1 ATOM 75 C CG2 . VAL A 1 10 ? -2.225 -2.370 2.536 1.00 85.13 10 A 1 ATOM 76 N N . SER A 1 11 ? -1.515 2.000 1.213 1.00 89.21 11 A 1 ATOM 77 C CA . SER A 1 11 ? -1.292 3.165 0.352 1.00 89.67 11 A 1 ATOM 78 C C . SER A 1 11 ? 0.010 3.891 0.708 1.00 90.15 11 A 1 ATOM 79 O O . SER A 1 11 ? 0.785 4.232 -0.180 1.00 88.62 11 A 1 ATOM 80 C CB . SER A 1 11 ? -2.481 4.120 0.465 1.00 89.32 11 A 1 ATOM 81 O OG . SER A 1 11 ? -2.344 5.172 -0.474 1.00 78.34 11 A 1 ATOM 82 N N . CYS A 1 12 ? 0.288 4.065 1.987 1.00 88.35 12 A 1 ATOM 83 C CA . CYS A 1 12 ? 1.528 4.687 2.451 1.00 88.91 12 A 1 ATOM 84 C C . CYS A 1 12 ? 2.750 3.833 2.077 1.00 90.33 12 A 1 ATOM 85 O O . CYS A 1 12 ? 3.739 4.356 1.577 1.00 88.12 12 A 1 ATOM 86 C CB . CYS A 1 12 ? 1.426 4.901 3.968 1.00 87.09 12 A 1 ATOM 87 S SG . CYS A 1 12 ? 2.794 5.936 4.543 1.00 80.29 12 A 1 ATOM 88 N N . MET A 1 13 ? 2.666 2.517 2.247 1.00 87.78 13 A 1 ATOM 89 C CA . MET A 1 13 ? 3.733 1.581 1.885 1.00 88.33 13 A 1 ATOM 90 C C . MET A 1 13 ? 3.985 1.582 0.371 1.00 89.42 13 A 1 ATOM 91 O O . MET A 1 13 ? 5.130 1.578 -0.061 1.00 87.99 13 A 1 ATOM 92 C CB . MET A 1 13 ? 3.358 0.186 2.400 1.00 87.73 13 A 1 ATOM 93 C CG . MET A 1 13 ? 4.590 -0.668 2.649 1.00 83.56 13 A 1 ATOM 94 S SD . MET A 1 13 ? 4.200 -2.257 3.414 1.00 77.32 13 A 1 ATOM 95 C CE . MET A 1 13 ? 5.869 -2.858 3.749 1.00 68.61 13 A 1 ATOM 96 N N . PHE A 1 14 ? 2.922 1.659 -0.438 1.00 86.90 14 A 1 ATOM 97 C CA . PHE A 1 14 ? 3.026 1.748 -1.892 1.00 86.65 14 A 1 ATOM 98 C C . PHE A 1 14 ? 3.685 3.058 -2.340 1.00 87.88 14 A 1 ATOM 99 O O . PHE A 1 14 ? 4.542 3.044 -3.220 1.00 87.10 14 A 1 ATOM 100 C CB . PHE A 1 14 ? 1.627 1.598 -2.492 1.00 87.22 14 A 1 ATOM 101 C CG . PHE A 1 14 ? 1.644 1.551 -4.004 1.00 83.21 14 A 1 ATOM 102 C CD1 . PHE A 1 14 ? 1.338 2.698 -4.757 1.00 80.18 14 A 1 ATOM 103 C CD2 . PHE A 1 14 ? 1.989 0.359 -4.662 1.00 80.99 14 A 1 ATOM 104 C CE1 . PHE A 1 14 ? 1.366 2.651 -6.160 1.00 77.40 14 A 1 ATOM 105 C CE2 . PHE A 1 14 ? 2.019 0.313 -6.067 1.00 77.86 14 A 1 ATOM 106 C CZ . PHE A 1 14 ? 1.706 1.458 -6.812 1.00 76.89 14 A 1 ATOM 107 N N . LEU A 1 15 ? 3.327 4.177 -1.720 1.00 89.15 15 A 1 ATOM 108 C CA . LEU A 1 15 ? 3.941 5.473 -2.010 1.00 88.96 15 A 1 ATOM 109 C C . LEU A 1 15 ? 5.424 5.478 -1.630 1.00 89.92 15 A 1 ATOM 110 O O . LEU A 1 15 ? 6.253 5.866 -2.448 1.00 88.81 15 A 1 ATOM 111 C CB . LEU A 1 15 ? 3.178 6.578 -1.263 1.00 89.32 15 A 1 ATOM 112 C CG . LEU A 1 15 ? 1.801 6.888 -1.863 1.00 83.36 15 A 1 ATOM 113 C CD1 . LEU A 1 15 ? 1.018 7.792 -0.913 1.00 79.87 15 A 1 ATOM 114 C CD2 . LEU A 1 15 ? 1.917 7.597 -3.215 1.00 80.97 15 A 1 ATOM 115 N N . LEU A 1 16 ? 5.769 4.978 -0.449 1.00 89.86 16 A 1 ATOM 116 C CA . LEU A 1 16 ? 7.158 4.863 -0.002 1.00 89.09 16 A 1 ATOM 117 C C . LEU A 1 16 ? 7.971 3.957 -0.926 1.00 89.35 16 A 1 ATOM 118 O O . LEU A 1 16 ? 9.110 4.282 -1.250 1.00 88.22 16 A 1 ATOM 119 C CB . LEU A 1 16 ? 7.185 4.306 1.429 1.00 88.57 16 A 1 ATOM 120 C CG . LEU A 1 16 ? 6.724 5.304 2.496 1.00 81.85 16 A 1 ATOM 121 C CD1 . LEU A 1 16 ? 6.559 4.575 3.831 1.00 77.64 16 A 1 ATOM 122 C CD2 . LEU A 1 16 ? 7.738 6.434 2.689 1.00 78.77 16 A 1 ATOM 123 N N . PHE A 1 17 ? 7.388 2.840 -1.388 1.00 87.97 17 A 1 ATOM 124 C CA . PHE A 1 17 ? 8.051 1.941 -2.324 1.00 87.27 17 A 1 ATOM 125 C C . PHE A 1 17 ? 8.324 2.638 -3.659 1.00 88.18 17 A 1 ATOM 126 O O . PHE A 1 17 ? 9.428 2.535 -4.180 1.00 87.56 17 A 1 ATOM 127 C CB . PHE A 1 17 ? 7.201 0.678 -2.502 1.00 87.22 17 A 1 ATOM 128 C CG . PHE A 1 17 ? 7.930 -0.398 -3.276 1.00 82.55 17 A 1 ATOM 129 C CD1 . PHE A 1 17 ? 7.749 -0.522 -4.664 1.00 77.96 17 A 1 ATOM 130 C CD2 . PHE A 1 17 ? 8.822 -1.249 -2.614 1.00 77.75 17 A 1 ATOM 131 C CE1 . PHE A 1 17 ? 8.453 -1.494 -5.385 1.00 75.66 17 A 1 ATOM 132 C CE2 . PHE A 1 17 ? 9.532 -2.226 -3.333 1.00 75.89 17 A 1 ATOM 133 C CZ . PHE A 1 17 ? 9.343 -2.345 -4.717 1.00 75.00 17 A 1 ATOM 134 N N . LYS A 1 18 ? 7.354 3.392 -4.184 1.00 89.46 18 A 1 ATOM 135 C CA . LYS A 1 18 ? 7.551 4.163 -5.419 1.00 89.45 18 A 1 ATOM 136 C C . LYS A 1 18 ? 8.599 5.265 -5.264 1.00 89.57 18 A 1 ATOM 137 O O . LYS A 1 18 ? 9.343 5.493 -6.210 1.00 87.70 18 A 1 ATOM 138 C CB . LYS A 1 18 ? 6.231 4.769 -5.905 1.00 88.30 18 A 1 ATOM 139 C CG . LYS A 1 18 ? 5.296 3.719 -6.500 1.00 79.95 18 A 1 ATOM 140 C CD . LYS A 1 18 ? 4.228 4.371 -7.399 1.00 75.04 18 A 1 ATOM 141 C CE . LYS A 1 18 ? 4.835 4.679 -8.772 1.00 68.91 18 A 1 ATOM 142 N NZ . LYS A 1 18 ? 3.852 5.226 -9.713 1.00 62.59 18 A 1 ATOM 143 N N . ASP A 1 19 ? 8.668 5.919 -4.116 1.00 88.96 19 A 1 ATOM 144 C CA . ASP A 1 19 ? 9.684 6.942 -3.851 1.00 90.37 19 A 1 ATOM 145 C C . ASP A 1 19 ? 11.091 6.339 -3.770 1.00 90.78 19 A 1 ATOM 146 O O . ASP A 1 19 ? 12.050 6.956 -4.225 1.00 88.55 19 A 1 ATOM 147 C CB . ASP A 1 19 ? 9.344 7.681 -2.548 1.00 89.55 19 A 1 ATOM 148 C CG . ASP A 1 19 ? 8.562 8.963 -2.809 1.00 78.97 19 A 1 ATOM 149 O OD1 . ASP A 1 19 ? 9.225 9.994 -3.076 1.00 72.27 19 A 1 ATOM 150 O OD2 . ASP A 1 19 ? 7.323 8.936 -2.728 1.00 73.68 19 A 1 ATOM 151 N N . VAL A 1 20 ? 11.225 5.131 -3.210 1.00 89.45 20 A 1 ATOM 152 C CA . VAL A 1 20 ? 12.517 4.435 -3.089 1.00 88.56 20 A 1 ATOM 153 C C . VAL A 1 20 ? 12.956 3.826 -4.423 1.00 89.00 20 A 1 ATOM 154 O O . VAL A 1 20 ? 14.156 3.753 -4.688 1.00 86.61 20 A 1 ATOM 155 C CB . VAL A 1 20 ? 12.443 3.368 -1.980 1.00 86.72 20 A 1 ATOM 156 C CG1 . VAL A 1 20 ? 13.703 2.499 -1.905 1.00 77.47 20 A 1 ATOM 157 C CG2 . VAL A 1 20 ? 12.274 4.028 -0.611 1.00 76.46 20 A 1 ATOM 158 N N . ASP A 1 21 ? 12.018 3.404 -5.260 1.00 82.88 21 A 1 ATOM 159 C CA . ASP A 1 21 ? 12.284 2.797 -6.573 1.00 83.08 21 A 1 ATOM 160 C C . ASP A 1 21 ? 12.410 3.843 -7.703 1.00 82.43 21 A 1 ATOM 161 O O . ASP A 1 21 ? 12.647 3.483 -8.852 1.00 79.65 21 A 1 ATOM 162 C CB . ASP A 1 21 ? 11.193 1.750 -6.863 1.00 80.60 21 A 1 ATOM 163 C CG . ASP A 1 21 ? 11.718 0.501 -7.548 1.00 71.97 21 A 1 ATOM 164 O OD1 . ASP A 1 21 ? 11.521 0.373 -8.776 1.00 66.81 21 A 1 ATOM 165 O OD2 . ASP A 1 21 ? 12.250 -0.373 -6.838 1.00 68.78 21 A 1 ATOM 166 N N . ALA A 1 22 ? 12.259 5.116 -7.395 1.00 85.75 22 A 1 ATOM 167 C CA . ALA A 1 22 ? 12.364 6.219 -8.349 1.00 85.58 22 A 1 ATOM 168 C C . ALA A 1 22 ? 13.816 6.626 -8.642 1.00 80.85 22 A 1 ATOM 169 O O . ALA A 1 22 ? 14.661 6.542 -7.729 1.00 74.98 22 A 1 ATOM 170 C CB . ALA A 1 22 ? 11.531 7.395 -7.846 1.00 80.12 22 A 1 ATOM 171 O OXT . ALA A 1 22 ? 14.086 7.063 -9.787 1.00 68.63 22 A 1 #