# 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_spkb40431 # _entry.id spkb40431 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)N ? "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" "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 SER 2 1 n LEU 3 1 n TRP 4 1 n LYS 5 1 n VAL 6 1 n MET 7 1 n LYS 8 1 n LEU 9 1 n GLY 10 1 n LEU 11 1 n ILE 12 1 n HIS 13 1 n SER 14 1 n ALA 15 1 n PHE 16 1 n TRP 17 1 n THR 18 1 n THR 19 1 n ILE 20 1 n GLN 21 1 n LEU 22 1 n SER 23 1 n VAL 24 1 n SER 25 # _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 @ 2025-07-02 22:57:52)" _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 92.47 _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 80.27 1 1 A SER 2 2 89.70 1 2 A LEU 3 2 91.40 1 3 A TRP 4 2 88.81 1 4 A LYS 5 2 89.57 1 5 A VAL 6 2 96.02 1 6 A MET 7 2 90.27 1 7 A LYS 8 2 89.80 1 8 A LEU 9 2 93.05 1 9 A GLY 10 2 97.19 1 10 A LEU 11 2 94.81 1 11 A ILE 12 2 96.16 1 12 A HIS 13 2 90.29 1 13 A SER 14 2 95.55 1 14 A ALA 15 2 98.13 1 15 A PHE 16 2 95.61 1 16 A TRP 17 2 92.72 1 17 A THR 18 2 96.19 1 18 A THR 19 2 96.49 1 19 A ILE 20 2 96.20 1 20 A GLN 21 2 93.06 1 21 A LEU 22 2 95.07 1 22 A SER 23 2 95.35 1 23 A VAL 24 2 94.45 1 24 A SER 25 2 83.93 1 25 # _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 SER . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n TRP . 4 A 4 A 5 1 n LYS . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n MET . 7 A 7 A 8 1 n LYS . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n GLY . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n HIS . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n PHE . 16 A 16 A 17 1 n TRP . 17 A 17 A 18 1 n THR . 18 A 18 A 19 1 n THR . 19 A 19 A 20 1 n ILE . 20 A 20 A 21 1 n GLN . 21 A 21 A 22 1 n LEU . 22 A 22 A 23 1 n SER . 23 A 23 A 24 1 n VAL . 24 A 24 A 25 1 n SER . 25 A 25 # _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 ? 0.457 6.933 19.966 1.00 88.22 1 A 1 ATOM 2 C CA . MET A 1 1 ? 1.185 6.710 18.696 1.00 90.44 1 A 1 ATOM 3 C C . MET A 1 1 ? 1.840 5.331 18.745 1.00 90.22 1 A 1 ATOM 4 O O . MET A 1 1 ? 2.815 5.150 19.467 1.00 83.42 1 A 1 ATOM 5 C CB . MET A 1 1 ? 2.253 7.795 18.501 1.00 82.68 1 A 1 ATOM 6 C CG . MET A 1 1 ? 1.632 9.181 18.317 1.00 74.99 1 A 1 ATOM 7 S SD . MET A 1 1 ? 2.848 10.501 18.510 1.00 69.85 1 A 1 ATOM 8 C CE . MET A 1 1 ? 1.804 11.942 18.242 1.00 62.33 1 A 1 ATOM 9 N N . SER A 1 2 ? 1.297 4.365 18.044 1.00 90.48 2 A 1 ATOM 10 C CA . SER A 1 2 ? 1.805 2.996 18.087 1.00 93.55 2 A 1 ATOM 11 C C . SER A 1 2 ? 2.598 2.683 16.818 1.00 94.54 2 A 1 ATOM 12 O O . SER A 1 2 ? 2.109 2.917 15.711 1.00 92.49 2 A 1 ATOM 13 C CB . SER A 1 2 ? 0.652 2.005 18.238 1.00 89.25 2 A 1 ATOM 14 O OG . SER A 1 2 ? -0.084 2.272 19.421 1.00 77.91 2 A 1 ATOM 15 N N . LEU A 1 3 ? 3.798 2.131 16.975 1.00 95.78 3 A 1 ATOM 16 C CA . LEU A 1 3 ? 4.649 1.705 15.856 1.00 96.03 3 A 1 ATOM 17 C C . LEU A 1 3 ? 3.915 0.714 14.942 1.00 96.56 3 A 1 ATOM 18 O O . LEU A 1 3 ? 4.114 0.703 13.728 1.00 95.89 3 A 1 ATOM 19 C CB . LEU A 1 3 ? 5.924 1.061 16.425 1.00 94.99 3 A 1 ATOM 20 C CG . LEU A 1 3 ? 7.171 1.327 15.570 1.00 87.42 3 A 1 ATOM 21 C CD1 . LEU A 1 3 ? 7.793 2.676 15.950 1.00 82.57 3 A 1 ATOM 22 C CD2 . LEU A 1 3 ? 8.199 0.230 15.781 1.00 81.97 3 A 1 ATOM 23 N N . TRP A 1 4 ? 3.028 -0.095 15.529 1.00 95.84 4 A 1 ATOM 24 C CA . TRP A 1 4 ? 2.186 -1.055 14.816 1.00 96.19 4 A 1 ATOM 25 C C . TRP A 1 4 ? 1.307 -0.385 13.765 1.00 96.71 4 A 1 ATOM 26 O O . TRP A 1 4 ? 1.060 -0.959 12.707 1.00 96.13 4 A 1 ATOM 27 C CB . TRP A 1 4 ? 1.322 -1.817 15.827 1.00 95.19 4 A 1 ATOM 28 C CG . TRP A 1 4 ? 1.886 -3.152 16.171 1.00 89.58 4 A 1 ATOM 29 C CD1 . TRP A 1 4 ? 2.668 -3.448 17.242 1.00 84.37 4 A 1 ATOM 30 C CD2 . TRP A 1 4 ? 1.717 -4.392 15.437 1.00 88.50 4 A 1 ATOM 31 N NE1 . TRP A 1 4 ? 2.995 -4.798 17.219 1.00 83.59 4 A 1 ATOM 32 C CE2 . TRP A 1 4 ? 2.422 -5.407 16.119 1.00 89.06 4 A 1 ATOM 33 C CE3 . TRP A 1 4 ? 1.027 -4.738 14.261 1.00 83.02 4 A 1 ATOM 34 C CZ2 . TRP A 1 4 ? 2.446 -6.737 15.660 1.00 84.62 4 A 1 ATOM 35 C CZ3 . TRP A 1 4 ? 1.052 -6.057 13.805 1.00 79.83 4 A 1 ATOM 36 C CH2 . TRP A 1 4 ? 1.753 -7.044 14.499 1.00 80.70 4 A 1 ATOM 37 N N . LYS A 1 5 ? 0.844 0.839 14.020 1.00 96.98 5 A 1 ATOM 38 C CA . LYS A 1 5 ? 0.032 1.589 13.059 1.00 96.92 5 A 1 ATOM 39 C C . LYS A 1 5 ? 0.852 1.936 11.819 1.00 96.98 5 A 1 ATOM 40 O O . LYS A 1 5 ? 0.372 1.763 10.703 1.00 96.61 5 A 1 ATOM 41 C CB . LYS A 1 5 ? -0.539 2.860 13.699 1.00 96.38 5 A 1 ATOM 42 C CG . LYS A 1 5 ? -1.625 2.575 14.737 1.00 88.59 5 A 1 ATOM 43 C CD . LYS A 1 5 ? -2.229 3.878 15.254 1.00 84.69 5 A 1 ATOM 44 C CE . LYS A 1 5 ? -3.341 3.608 16.257 1.00 77.51 5 A 1 ATOM 45 N NZ . LYS A 1 5 ? -3.966 4.869 16.742 1.00 71.50 5 A 1 ATOM 46 N N . VAL A 1 6 ? 2.082 2.386 12.003 1.00 97.43 6 A 1 ATOM 47 C CA . VAL A 1 6 ? 2.963 2.757 10.895 1.00 97.37 6 A 1 ATOM 48 C C . VAL A 1 6 ? 3.312 1.532 10.045 1.00 97.37 6 A 1 ATOM 49 O O . VAL A 1 6 ? 3.238 1.585 8.817 1.00 96.56 6 A 1 ATOM 50 C CB . VAL A 1 6 ? 4.233 3.456 11.418 1.00 96.62 6 A 1 ATOM 51 C CG1 . VAL A 1 6 ? 5.129 3.905 10.268 1.00 93.30 6 A 1 ATOM 52 C CG2 . VAL A 1 6 ? 3.873 4.672 12.269 1.00 93.50 6 A 1 ATOM 53 N N . MET A 1 7 ? 3.657 0.421 10.686 1.00 96.98 7 A 1 ATOM 54 C CA . MET A 1 7 ? 3.992 -0.823 9.980 1.00 96.72 7 A 1 ATOM 55 C C . MET A 1 7 ? 2.790 -1.392 9.221 1.00 96.90 7 A 1 ATOM 56 O O . MET A 1 7 ? 2.900 -1.701 8.034 1.00 96.13 7 A 1 ATOM 57 C CB . MET A 1 7 ? 4.536 -1.864 10.965 1.00 96.08 7 A 1 ATOM 58 C CG . MET A 1 7 ? 6.053 -1.846 11.039 1.00 89.35 7 A 1 ATOM 59 S SD . MET A 1 7 ? 6.708 -3.108 12.150 1.00 80.26 7 A 1 ATOM 60 C CE . MET A 1 7 ? 7.583 -4.154 10.992 1.00 69.72 7 A 1 ATOM 61 N N . LYS A 1 8 ? 1.641 -1.512 9.886 1.00 97.03 8 A 1 ATOM 62 C CA . LYS A 1 8 ? 0.438 -2.080 9.266 1.00 97.28 8 A 1 ATOM 63 C C . LYS A 1 8 ? -0.111 -1.178 8.166 1.00 97.37 8 A 1 ATOM 64 O O . LYS A 1 8 ? -0.393 -1.659 7.070 1.00 96.94 8 A 1 ATOM 65 C CB . LYS A 1 8 ? -0.642 -2.359 10.317 1.00 96.74 8 A 1 ATOM 66 C CG . LYS A 1 8 ? -0.645 -3.812 10.771 1.00 89.98 8 A 1 ATOM 67 C CD . LYS A 1 8 ? -1.859 -4.115 11.636 1.00 84.16 8 A 1 ATOM 68 C CE . LYS A 1 8 ? -1.984 -5.612 11.879 1.00 77.78 8 A 1 ATOM 69 N NZ . LYS A 1 8 ? -3.175 -5.940 12.711 1.00 70.95 8 A 1 ATOM 70 N N . LEU A 1 9 ? -0.243 0.111 8.428 1.00 97.17 9 A 1 ATOM 71 C CA . LEU A 1 9 ? -0.772 1.047 7.439 1.00 96.89 9 A 1 ATOM 72 C C . LEU A 1 9 ? 0.160 1.152 6.234 1.00 97.14 9 A 1 ATOM 73 O O . LEU A 1 9 ? -0.311 1.172 5.099 1.00 96.53 9 A 1 ATOM 74 C CB . LEU A 1 9 ? -0.993 2.424 8.075 1.00 96.23 9 A 1 ATOM 75 C CG . LEU A 1 9 ? -2.159 2.485 9.068 1.00 89.51 9 A 1 ATOM 76 C CD1 . LEU A 1 9 ? -2.125 3.801 9.836 1.00 85.68 9 A 1 ATOM 77 C CD2 . LEU A 1 9 ? -3.499 2.363 8.354 1.00 85.22 9 A 1 ATOM 78 N N . GLY A 1 10 ? 1.468 1.188 6.468 1.00 97.19 10 A 1 ATOM 79 C CA . GLY A 1 10 ? 2.446 1.242 5.386 1.00 97.03 10 A 1 ATOM 80 C C . GLY A 1 10 ? 2.385 0.017 4.482 1.00 97.59 10 A 1 ATOM 81 O O . GLY A 1 10 ? 2.330 0.151 3.260 1.00 96.94 10 A 1 ATOM 82 N N . LEU A 1 11 ? 2.350 -1.186 5.058 1.00 97.98 11 A 1 ATOM 83 C CA . LEU A 1 11 ? 2.286 -2.436 4.292 1.00 98.00 11 A 1 ATOM 84 C C . LEU A 1 11 ? 0.975 -2.556 3.510 1.00 98.17 11 A 1 ATOM 85 O O . LEU A 1 11 ? 0.988 -2.851 2.316 1.00 97.82 11 A 1 ATOM 86 C CB . LEU A 1 11 ? 2.447 -3.645 5.227 1.00 97.63 11 A 1 ATOM 87 C CG . LEU A 1 11 ? 3.713 -4.465 4.946 1.00 92.04 11 A 1 ATOM 88 C CD1 . LEU A 1 11 ? 4.927 -3.838 5.619 1.00 88.40 11 A 1 ATOM 89 C CD2 . LEU A 1 11 ? 3.535 -5.891 5.433 1.00 88.43 11 A 1 ATOM 90 N N . ILE A 1 12 ? -0.146 -2.324 4.174 1.00 97.99 12 A 1 ATOM 91 C CA . ILE A 1 12 ? -1.472 -2.457 3.559 1.00 97.87 12 A 1 ATOM 92 C C . ILE A 1 12 ? -1.653 -1.406 2.465 1.00 97.94 12 A 1 ATOM 93 O O . ILE A 1 12 ? -2.114 -1.721 1.366 1.00 97.55 12 A 1 ATOM 94 C CB . ILE A 1 12 ? -2.580 -2.361 4.630 1.00 97.58 12 A 1 ATOM 95 C CG1 . ILE A 1 12 ? -2.500 -3.564 5.593 1.00 95.13 12 A 1 ATOM 96 C CG2 . ILE A 1 12 ? -3.968 -2.304 3.982 1.00 94.52 12 A 1 ATOM 97 C CD1 . ILE A 1 12 ? -3.334 -3.392 6.854 1.00 90.71 12 A 1 ATOM 98 N N . HIS A 1 13 ? -1.278 -0.171 2.751 1.00 97.85 13 A 1 ATOM 99 C CA . HIS A 1 13 ? -1.414 0.921 1.791 1.00 97.62 13 A 1 ATOM 100 C C . HIS A 1 13 ? -0.546 0.681 0.552 1.00 97.93 13 A 1 ATOM 101 O O . HIS A 1 13 ? -1.016 0.859 -0.570 1.00 97.70 13 A 1 ATOM 102 C CB . HIS A 1 13 ? -1.055 2.243 2.465 1.00 96.79 13 A 1 ATOM 103 C CG . HIS A 1 13 ? -1.359 3.429 1.602 1.00 90.78 13 A 1 ATOM 104 N ND1 . HIS A 1 13 ? -0.432 4.101 0.830 1.00 80.48 13 A 1 ATOM 105 C CD2 . HIS A 1 13 ? -2.554 4.047 1.403 1.00 81.78 13 A 1 ATOM 106 C CE1 . HIS A 1 13 ? -1.065 5.091 0.194 1.00 80.33 13 A 1 ATOM 107 N NE2 . HIS A 1 13 ? -2.350 5.083 0.518 1.00 81.68 13 A 1 ATOM 108 N N . SER A 1 14 ? 0.693 0.241 0.731 1.00 97.92 14 A 1 ATOM 109 C CA . SER A 1 14 ? 1.592 -0.040 -0.389 1.00 97.78 14 A 1 ATOM 110 C C . SER A 1 14 ? 1.080 -1.195 -1.247 1.00 98.05 14 A 1 ATOM 111 O O . SER A 1 14 ? 1.060 -1.089 -2.472 1.00 97.31 14 A 1 ATOM 112 C CB . SER A 1 14 ? 2.997 -0.354 0.116 1.00 96.90 14 A 1 ATOM 113 O OG . SER A 1 14 ? 3.536 0.770 0.782 1.00 85.34 14 A 1 ATOM 114 N N . ALA A 1 15 ? 0.636 -2.289 -0.627 1.00 98.17 15 A 1 ATOM 115 C CA . ALA A 1 15 ? 0.106 -3.443 -1.353 1.00 98.24 15 A 1 ATOM 116 C C . ALA A 1 15 ? -1.173 -3.085 -2.119 1.00 98.39 15 A 1 ATOM 117 O O . ALA A 1 15 ? -1.334 -3.457 -3.281 1.00 97.93 15 A 1 ATOM 118 C CB . ALA A 1 15 ? -0.151 -4.584 -0.366 1.00 97.90 15 A 1 ATOM 119 N N . PHE A 1 16 ? -2.070 -2.335 -1.486 1.00 98.16 16 A 1 ATOM 120 C CA . PHE A 1 16 ? -3.307 -1.889 -2.118 1.00 98.18 16 A 1 ATOM 121 C C . PHE A 1 16 ? -3.013 -0.949 -3.289 1.00 98.30 16 A 1 ATOM 122 O O . PHE A 1 16 ? -3.523 -1.140 -4.392 1.00 98.00 16 A 1 ATOM 123 C CB . PHE A 1 16 ? -4.185 -1.206 -1.070 1.00 97.91 16 A 1 ATOM 124 C CG . PHE A 1 16 ? -5.500 -0.722 -1.627 1.00 95.98 16 A 1 ATOM 125 C CD1 . PHE A 1 16 ? -6.541 -1.624 -1.861 1.00 93.38 16 A 1 ATOM 126 C CD2 . PHE A 1 16 ? -5.684 0.628 -1.923 1.00 94.07 16 A 1 ATOM 127 C CE1 . PHE A 1 16 ? -7.753 -1.182 -2.392 1.00 92.36 16 A 1 ATOM 128 C CE2 . PHE A 1 16 ? -6.897 1.075 -2.459 1.00 92.61 16 A 1 ATOM 129 C CZ . PHE A 1 16 ? -7.930 0.168 -2.693 1.00 92.78 16 A 1 ATOM 130 N N . TRP A 1 17 ? -2.164 0.057 -3.072 1.00 97.97 17 A 1 ATOM 131 C CA . TRP A 1 17 ? -1.842 1.049 -4.093 1.00 97.80 17 A 1 ATOM 132 C C . TRP A 1 17 ? -1.143 0.419 -5.298 1.00 97.99 17 A 1 ATOM 133 O O . TRP A 1 17 ? -1.487 0.730 -6.438 1.00 97.76 17 A 1 ATOM 134 C CB . TRP A 1 17 ? -0.987 2.156 -3.485 1.00 97.27 17 A 1 ATOM 135 C CG . TRP A 1 17 ? -0.796 3.307 -4.418 1.00 94.19 17 A 1 ATOM 136 C CD1 . TRP A 1 17 ? 0.376 3.656 -5.021 1.00 90.07 17 A 1 ATOM 137 C CD2 . TRP A 1 17 ? -1.785 4.241 -4.891 1.00 92.63 17 A 1 ATOM 138 N NE1 . TRP A 1 17 ? 0.166 4.756 -5.831 1.00 89.09 17 A 1 ATOM 139 C CE2 . TRP A 1 17 ? -1.151 5.143 -5.778 1.00 92.22 17 A 1 ATOM 140 C CE3 . TRP A 1 17 ? -3.164 4.406 -4.655 1.00 87.90 17 A 1 ATOM 141 C CZ2 . TRP A 1 17 ? -1.848 6.182 -6.411 1.00 89.49 17 A 1 ATOM 142 C CZ3 . TRP A 1 17 ? -3.862 5.439 -5.287 1.00 86.90 17 A 1 ATOM 143 C CH2 . TRP A 1 17 ? -3.205 6.320 -6.158 1.00 86.73 17 A 1 ATOM 144 N N . THR A 1 18 ? -0.194 -0.494 -5.073 1.00 98.27 18 A 1 ATOM 145 C CA . THR A 1 18 ? 0.497 -1.181 -6.171 1.00 98.05 18 A 1 ATOM 146 C C . THR A 1 18 ? -0.474 -2.010 -7.009 1.00 98.24 18 A 1 ATOM 147 O O . THR A 1 18 ? -0.365 -2.027 -8.236 1.00 97.74 18 A 1 ATOM 148 C CB . THR A 1 18 ? 1.627 -2.081 -5.652 1.00 97.42 18 A 1 ATOM 149 O OG1 . THR A 1 18 ? 1.181 -2.910 -4.605 1.00 92.55 18 A 1 ATOM 150 C CG2 . THR A 1 18 ? 2.806 -1.265 -5.165 1.00 91.04 18 A 1 ATOM 151 N N . THR A 1 19 ? -1.448 -2.652 -6.384 1.00 98.30 19 A 1 ATOM 152 C CA . THR A 1 19 ? -2.474 -3.422 -7.097 1.00 98.22 19 A 1 ATOM 153 C C . THR A 1 19 ? -3.325 -2.511 -7.981 1.00 98.33 19 A 1 ATOM 154 O O . THR A 1 19 ? -3.604 -2.851 -9.134 1.00 97.77 19 A 1 ATOM 155 C CB . THR A 1 19 ? -3.366 -4.181 -6.103 1.00 97.63 19 A 1 ATOM 156 O OG1 . THR A 1 19 ? -2.562 -4.999 -5.265 1.00 93.52 19 A 1 ATOM 157 C CG2 . THR A 1 19 ? -4.356 -5.087 -6.815 1.00 91.68 19 A 1 ATOM 158 N N . ILE A 1 20 ? -3.718 -1.349 -7.472 1.00 98.29 20 A 1 ATOM 159 C CA . ILE A 1 20 ? -4.495 -0.374 -8.244 1.00 98.07 20 A 1 ATOM 160 C C . ILE A 1 20 ? -3.673 0.148 -9.426 1.00 98.14 20 A 1 ATOM 161 O O . ILE A 1 20 ? -4.170 0.210 -10.552 1.00 97.89 20 A 1 ATOM 162 C CB . ILE A 1 20 ? -4.974 0.780 -7.338 1.00 97.67 20 A 1 ATOM 163 C CG1 . ILE A 1 20 ? -5.921 0.284 -6.215 1.00 95.59 20 A 1 ATOM 164 C CG2 . ILE A 1 20 ? -5.662 1.879 -8.159 1.00 94.44 20 A 1 ATOM 165 C CD1 . ILE A 1 20 ? -7.218 -0.348 -6.709 1.00 89.55 20 A 1 ATOM 166 N N . GLN A 1 21 ? -2.414 0.499 -9.192 1.00 98.38 21 A 1 ATOM 167 C CA . GLN A 1 21 ? -1.528 0.999 -10.248 1.00 98.36 21 A 1 ATOM 168 C C . GLN A 1 21 ? -1.335 -0.037 -11.357 1.00 98.34 21 A 1 ATOM 169 O O . GLN A 1 21 ? -1.385 0.299 -12.540 1.00 97.83 21 A 1 ATOM 170 C CB . GLN A 1 21 ? -0.176 1.390 -9.639 1.00 98.01 21 A 1 ATOM 171 C CG . GLN A 1 21 ? -0.256 2.701 -8.849 1.00 93.77 21 A 1 ATOM 172 C CD . GLN A 1 21 ? -0.403 3.918 -9.753 1.00 89.59 21 A 1 ATOM 173 O OE1 . GLN A 1 21 ? 0.169 3.989 -10.827 1.00 83.11 21 A 1 ATOM 174 N NE2 . GLN A 1 21 ? -1.154 4.907 -9.328 1.00 80.16 21 A 1 ATOM 175 N N . LEU A 1 22 ? -1.154 -1.301 -11.001 1.00 98.32 22 A 1 ATOM 176 C CA . LEU A 1 22 ? -1.023 -2.384 -11.980 1.00 98.08 22 A 1 ATOM 177 C C . LEU A 1 22 ? -2.318 -2.601 -12.768 1.00 98.11 22 A 1 ATOM 178 O O . LEU A 1 22 ? -2.267 -2.986 -13.938 1.00 97.55 22 A 1 ATOM 179 C CB . LEU A 1 22 ? -0.617 -3.678 -11.255 1.00 97.68 22 A 1 ATOM 180 C CG . LEU A 1 22 ? 0.845 -3.699 -10.791 1.00 93.49 22 A 1 ATOM 181 C CD1 . LEU A 1 22 ? 1.059 -4.831 -9.795 1.00 88.87 22 A 1 ATOM 182 C CD2 . LEU A 1 22 ? 1.788 -3.892 -11.972 1.00 88.45 22 A 1 ATOM 183 N N . SER A 1 23 ? -3.466 -2.346 -12.160 1.00 97.51 23 A 1 ATOM 184 C CA . SER A 1 23 ? -4.767 -2.529 -12.809 1.00 97.41 23 A 1 ATOM 185 C C . SER A 1 23 ? -5.078 -1.424 -13.822 1.00 97.27 23 A 1 ATOM 186 O O . SER A 1 23 ? -5.790 -1.669 -14.796 1.00 95.82 23 A 1 ATOM 187 C CB . SER A 1 23 ? -5.879 -2.587 -11.761 1.00 96.67 23 A 1 ATOM 188 O OG . SER A 1 23 ? -5.675 -3.671 -10.871 1.00 87.42 23 A 1 ATOM 189 N N . VAL A 1 24 ? -4.561 -0.213 -13.598 1.00 97.46 24 A 1 ATOM 190 C CA . VAL A 1 24 ? -4.812 0.931 -14.491 1.00 97.18 24 A 1 ATOM 191 C C . VAL A 1 24 ? -3.702 1.125 -15.529 1.00 96.97 24 A 1 ATOM 192 O O . VAL A 1 24 ? -3.895 1.859 -16.500 1.00 95.61 24 A 1 ATOM 193 C CB . VAL A 1 24 ? -5.036 2.236 -13.690 1.00 95.93 24 A 1 ATOM 194 C CG1 . VAL A 1 24 ? -6.237 2.107 -12.753 1.00 89.40 24 A 1 ATOM 195 C CG2 . VAL A 1 24 ? -3.807 2.644 -12.886 1.00 88.58 24 A 1 ATOM 196 N N . SER A 1 25 ? -2.561 0.483 -15.332 1.00 93.10 25 A 1 ATOM 197 C CA . SER A 1 25 ? -1.408 0.600 -16.229 1.00 90.49 25 A 1 ATOM 198 C C . SER A 1 25 ? -1.458 -0.457 -17.332 1.00 86.39 25 A 1 ATOM 199 O O . SER A 1 25 ? -1.138 -0.127 -18.492 1.00 79.56 25 A 1 ATOM 200 C CB . SER A 1 25 ? -0.106 0.491 -15.431 1.00 84.81 25 A 1 ATOM 201 O OG . SER A 1 25 ? 1.004 0.716 -16.274 1.00 75.79 25 A 1 ATOM 202 O OXT . SER A 1 25 ? -1.785 -1.605 -17.013 1.00 77.34 25 A 1 #