# 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_spkb15154 # _entry.id spkb15154 # 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" "C6 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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" "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" "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" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[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 ASP 2 1 n TYR 3 1 n MET 4 1 n ARG 5 1 n ILE 6 1 n PHE 7 1 n SER 8 1 n VAL 9 1 n PHE 10 1 n VAL 11 1 n VAL 12 1 n THR 13 1 n LEU 14 1 n TRP 15 1 n ILE 16 1 n ILE 17 1 n ARG 18 1 n VAL 19 1 n ASP 20 1 n ALA 21 # _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 12:21:27)" _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 90.37 _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 73.69 1 1 A ASP 2 2 83.15 1 2 A TYR 3 2 85.92 1 3 A MET 4 2 88.28 1 4 A ARG 5 2 84.83 1 5 A ILE 6 2 92.36 1 6 A PHE 7 2 92.70 1 7 A SER 8 2 93.20 1 8 A VAL 9 2 95.00 1 9 A PHE 10 2 92.90 1 10 A VAL 11 2 95.93 1 11 A VAL 12 2 95.87 1 12 A THR 13 2 94.90 1 13 A LEU 14 2 94.12 1 14 A TRP 15 2 92.32 1 15 A ILE 16 2 95.79 1 16 A ILE 17 2 95.40 1 17 A ARG 18 2 89.19 1 18 A VAL 19 2 93.13 1 19 A ASP 20 2 86.08 1 20 A ALA 21 2 87.29 1 21 # _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 ASP . 2 A 2 A 3 1 n TYR . 3 A 3 A 4 1 n MET . 4 A 4 A 5 1 n ARG . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n SER . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n PHE . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n THR . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n TRP . 15 A 15 A 16 1 n ILE . 16 A 16 A 17 1 n ILE . 17 A 17 A 18 1 n ARG . 18 A 18 A 19 1 n VAL . 19 A 19 A 20 1 n ASP . 20 A 20 A 21 1 n ALA . 21 A 21 # _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 ? -16.482 0.101 3.606 1.00 80.66 1 A 1 ATOM 2 C CA . MET A 1 1 ? -15.221 0.819 3.353 1.00 83.23 1 A 1 ATOM 3 C C . MET A 1 1 ? -14.140 -0.170 2.938 1.00 85.47 1 A 1 ATOM 4 O O . MET A 1 1 ? -13.935 -1.171 3.622 1.00 79.22 1 A 1 ATOM 5 C CB . MET A 1 1 ? -14.778 1.577 4.603 1.00 76.35 1 A 1 ATOM 6 C CG . MET A 1 1 ? -14.956 3.084 4.457 1.00 69.40 1 A 1 ATOM 7 S SD . MET A 1 1 ? -14.747 3.948 6.010 1.00 60.77 1 A 1 ATOM 8 C CE . MET A 1 1 ? -14.694 5.642 5.429 1.00 54.39 1 A 1 ATOM 9 N N . ASP A 1 2 ? -13.478 0.075 1.831 1.00 89.08 2 A 1 ATOM 10 C CA . ASP A 1 2 ? -12.456 -0.831 1.304 1.00 91.82 2 A 1 ATOM 11 C C . ASP A 1 2 ? -11.107 -0.591 1.990 1.00 93.50 2 A 1 ATOM 12 O O . ASP A 1 2 ? -10.169 -0.062 1.393 1.00 91.02 2 A 1 ATOM 13 C CB . ASP A 1 2 ? -12.350 -0.666 -0.211 1.00 86.10 2 A 1 ATOM 14 C CG . ASP A 1 2 ? -13.614 -1.096 -0.930 1.00 73.59 2 A 1 ATOM 15 O OD1 . ASP A 1 2 ? -14.270 -2.034 -0.444 1.00 69.70 2 A 1 ATOM 16 O OD2 . ASP A 1 2 ? -13.925 -0.491 -1.973 1.00 70.41 2 A 1 ATOM 17 N N . TYR A 1 3 ? -11.022 -0.976 3.247 1.00 93.25 3 A 1 ATOM 18 C CA . TYR A 1 3 ? -9.795 -0.796 4.027 1.00 94.18 3 A 1 ATOM 19 C C . TYR A 1 3 ? -8.616 -1.553 3.414 1.00 95.01 3 A 1 ATOM 20 O O . TYR A 1 3 ? -7.474 -1.096 3.515 1.00 93.94 3 A 1 ATOM 21 C CB . TYR A 1 3 ? -10.033 -1.259 5.468 1.00 92.34 3 A 1 ATOM 22 C CG . TYR A 1 3 ? -10.844 -0.263 6.270 1.00 86.11 3 A 1 ATOM 23 C CD1 . TYR A 1 3 ? -10.251 0.915 6.732 1.00 83.06 3 A 1 ATOM 24 C CD2 . TYR A 1 3 ? -12.186 -0.505 6.562 1.00 81.59 3 A 1 ATOM 25 C CE1 . TYR A 1 3 ? -10.987 1.840 7.473 1.00 79.69 3 A 1 ATOM 26 C CE2 . TYR A 1 3 ? -12.931 0.418 7.301 1.00 80.50 3 A 1 ATOM 27 C CZ . TYR A 1 3 ? -12.324 1.587 7.756 1.00 76.43 3 A 1 ATOM 28 O OH . TYR A 1 3 ? -13.053 2.494 8.487 1.00 74.98 3 A 1 ATOM 29 N N . MET A 1 4 ? -8.872 -2.685 2.743 1.00 94.40 4 A 1 ATOM 30 C CA . MET A 1 4 ? -7.812 -3.472 2.105 1.00 95.29 4 A 1 ATOM 31 C C . MET A 1 4 ? -7.094 -2.668 1.017 1.00 95.87 4 A 1 ATOM 32 O O . MET A 1 4 ? -5.867 -2.685 0.935 1.00 94.72 4 A 1 ATOM 33 C CB . MET A 1 4 ? -8.403 -4.758 1.515 1.00 94.17 4 A 1 ATOM 34 C CG . MET A 1 4 ? -8.719 -5.787 2.606 1.00 87.90 4 A 1 ATOM 35 S SD . MET A 1 4 ? -7.230 -6.510 3.305 1.00 76.48 4 A 1 ATOM 36 C CE . MET A 1 4 ? -7.954 -7.695 4.439 1.00 67.45 4 A 1 ATOM 37 N N . ARG A 1 5 ? -7.844 -1.946 0.197 1.00 94.63 5 A 1 ATOM 38 C CA . ARG A 1 5 ? -7.243 -1.121 -0.860 1.00 95.88 5 A 1 ATOM 39 C C . ARG A 1 5 ? -6.492 0.065 -0.267 1.00 96.09 5 A 1 ATOM 40 O O . ARG A 1 5 ? -5.378 0.363 -0.693 1.00 95.25 5 A 1 ATOM 41 C CB . ARG A 1 5 ? -8.318 -0.634 -1.835 1.00 95.12 5 A 1 ATOM 42 C CG . ARG A 1 5 ? -8.671 -1.704 -2.861 1.00 89.77 5 A 1 ATOM 43 C CD . ARG A 1 5 ? -9.610 -1.138 -3.916 1.00 85.88 5 A 1 ATOM 44 N NE . ARG A 1 5 ? -9.796 -2.080 -5.023 1.00 78.23 5 A 1 ATOM 45 C CZ . ARG A 1 5 ? -10.592 -1.876 -6.060 1.00 71.11 5 A 1 ATOM 46 N NH1 . ARG A 1 5 ? -11.309 -0.779 -6.161 1.00 66.94 5 A 1 ATOM 47 N NH2 . ARG A 1 5 ? -10.678 -2.778 -7.013 1.00 64.25 5 A 1 ATOM 48 N N . ILE A 1 6 ? -7.085 0.713 0.716 1.00 94.98 6 A 1 ATOM 49 C CA . ILE A 1 6 ? -6.445 1.851 1.380 1.00 95.30 6 A 1 ATOM 50 C C . ILE A 1 6 ? -5.147 1.396 2.050 1.00 95.91 6 A 1 ATOM 51 O O . ILE A 1 6 ? -4.115 2.062 1.940 1.00 95.74 6 A 1 ATOM 52 C CB . ILE A 1 6 ? -7.407 2.491 2.401 1.00 94.67 6 A 1 ATOM 53 C CG1 . ILE A 1 6 ? -8.640 3.073 1.686 1.00 90.63 6 A 1 ATOM 54 C CG2 . ILE A 1 6 ? -6.687 3.589 3.192 1.00 89.21 6 A 1 ATOM 55 C CD1 . ILE A 1 6 ? -9.761 3.454 2.643 1.00 82.46 6 A 1 ATOM 56 N N . PHE A 1 7 ? -5.197 0.244 2.713 1.00 95.48 7 A 1 ATOM 57 C CA . PHE A 1 7 ? -4.024 -0.301 3.388 1.00 95.73 7 A 1 ATOM 58 C C . PHE A 1 7 ? -2.913 -0.617 2.388 1.00 96.30 7 A 1 ATOM 59 O O . PHE A 1 7 ? -1.749 -0.302 2.636 1.00 96.21 7 A 1 ATOM 60 C CB . PHE A 1 7 ? -4.429 -1.547 4.174 1.00 95.42 7 A 1 ATOM 61 C CG . PHE A 1 7 ? -3.354 -2.010 5.121 1.00 93.32 7 A 1 ATOM 62 C CD1 . PHE A 1 7 ? -3.135 -1.341 6.324 1.00 90.22 7 A 1 ATOM 63 C CD2 . PHE A 1 7 ? -2.565 -3.109 4.801 1.00 90.45 7 A 1 ATOM 64 C CE1 . PHE A 1 7 ? -2.136 -1.761 7.197 1.00 88.75 7 A 1 ATOM 65 C CE2 . PHE A 1 7 ? -1.556 -3.534 5.670 1.00 89.42 7 A 1 ATOM 66 C CZ . PHE A 1 7 ? -1.343 -2.857 6.868 1.00 88.39 7 A 1 ATOM 67 N N . SER A 1 8 ? -3.257 -1.202 1.240 1.00 95.48 8 A 1 ATOM 68 C CA . SER A 1 8 ? -2.272 -1.510 0.200 1.00 95.79 8 A 1 ATOM 69 C C . SER A 1 8 ? -1.594 -0.239 -0.312 1.00 96.40 8 A 1 ATOM 70 O O . SER A 1 8 ? -0.375 -0.206 -0.476 1.00 95.58 8 A 1 ATOM 71 C CB . SER A 1 8 ? -2.937 -2.249 -0.960 1.00 94.61 8 A 1 ATOM 72 O OG . SER A 1 8 ? -3.389 -3.519 -0.539 1.00 81.33 8 A 1 ATOM 73 N N . VAL A 1 9 ? -2.369 0.808 -0.537 1.00 96.09 9 A 1 ATOM 74 C CA . VAL A 1 9 ? -1.818 2.094 -0.974 1.00 96.54 9 A 1 ATOM 75 C C . VAL A 1 9 ? -0.904 2.670 0.109 1.00 97.02 9 A 1 ATOM 76 O O . VAL A 1 9 ? 0.168 3.198 -0.194 1.00 96.27 9 A 1 ATOM 77 C CB . VAL A 1 9 ? -2.949 3.079 -1.323 1.00 95.73 9 A 1 ATOM 78 C CG1 . VAL A 1 9 ? -2.403 4.470 -1.630 1.00 91.81 9 A 1 ATOM 79 C CG2 . VAL A 1 9 ? -3.728 2.576 -2.534 1.00 91.54 9 A 1 ATOM 80 N N . PHE A 1 10 ? -1.312 2.549 1.370 1.00 96.33 10 A 1 ATOM 81 C CA . PHE A 1 10 ? -0.506 3.026 2.490 1.00 96.44 10 A 1 ATOM 82 C C . PHE A 1 10 ? 0.842 2.317 2.550 1.00 96.89 10 A 1 ATOM 83 O O . PHE A 1 10 ? 1.873 2.963 2.750 1.00 96.52 10 A 1 ATOM 84 C CB . PHE A 1 10 ? -1.266 2.825 3.802 1.00 96.06 10 A 1 ATOM 85 C CG . PHE A 1 10 ? -1.610 4.127 4.485 1.00 93.34 10 A 1 ATOM 86 C CD1 . PHE A 1 10 ? -2.553 4.990 3.935 1.00 90.10 10 A 1 ATOM 87 C CD2 . PHE A 1 10 ? -0.975 4.475 5.674 1.00 90.31 10 A 1 ATOM 88 C CE1 . PHE A 1 10 ? -2.861 6.195 4.562 1.00 88.51 10 A 1 ATOM 89 C CE2 . PHE A 1 10 ? -1.280 5.678 6.305 1.00 88.80 10 A 1 ATOM 90 C CZ . PHE A 1 10 ? -2.224 6.540 5.751 1.00 88.61 10 A 1 ATOM 91 N N . VAL A 1 11 ? 0.856 1.004 2.351 1.00 97.12 11 A 1 ATOM 92 C CA . VAL A 1 11 ? 2.100 0.224 2.374 1.00 97.04 11 A 1 ATOM 93 C C . VAL A 1 11 ? 3.037 0.682 1.258 1.00 97.27 11 A 1 ATOM 94 O O . VAL A 1 11 ? 4.235 0.874 1.488 1.00 96.56 11 A 1 ATOM 95 C CB . VAL A 1 11 ? 1.800 -1.284 2.268 1.00 96.25 11 A 1 ATOM 96 C CG1 . VAL A 1 11 ? 3.078 -2.099 2.109 1.00 93.65 11 A 1 ATOM 97 C CG2 . VAL A 1 11 ? 1.065 -1.758 3.517 1.00 93.63 11 A 1 ATOM 98 N N . VAL A 1 12 ? 2.510 0.877 0.062 1.00 97.25 12 A 1 ATOM 99 C CA . VAL A 1 12 ? 3.313 1.347 -1.073 1.00 97.12 12 A 1 ATOM 100 C C . VAL A 1 12 ? 3.852 2.750 -0.789 1.00 97.47 12 A 1 ATOM 101 O O . VAL A 1 12 ? 5.028 3.031 -1.039 1.00 96.59 12 A 1 ATOM 102 C CB . VAL A 1 12 ? 2.483 1.323 -2.373 1.00 96.25 12 A 1 ATOM 103 C CG1 . VAL A 1 12 ? 3.251 1.952 -3.535 1.00 93.13 12 A 1 ATOM 104 C CG2 . VAL A 1 12 ? 2.119 -0.111 -2.740 1.00 93.30 12 A 1 ATOM 105 N N . THR A 1 13 ? 3.017 3.617 -0.247 1.00 96.98 13 A 1 ATOM 106 C CA . THR A 1 13 ? 3.434 4.979 0.100 1.00 97.08 13 A 1 ATOM 107 C C . THR A 1 13 ? 4.541 4.950 1.156 1.00 97.46 13 A 1 ATOM 108 O O . THR A 1 13 ? 5.530 5.679 1.039 1.00 96.53 13 A 1 ATOM 109 C CB . THR A 1 13 ? 2.232 5.786 0.609 1.00 96.17 13 A 1 ATOM 110 O OG1 . THR A 1 13 ? 1.201 5.779 -0.370 1.00 91.03 13 A 1 ATOM 111 C CG2 . THR A 1 13 ? 2.611 7.234 0.882 1.00 89.08 13 A 1 ATOM 112 N N . LEU A 1 14 ? 4.404 4.104 2.162 1.00 97.29 14 A 1 ATOM 113 C CA . LEU A 1 14 ? 5.425 3.957 3.198 1.00 97.17 14 A 1 ATOM 114 C C . LEU A 1 14 ? 6.744 3.477 2.600 1.00 97.40 14 A 1 ATOM 115 O O . LEU A 1 14 ? 7.810 3.943 3.004 1.00 96.86 14 A 1 ATOM 116 C CB . LEU A 1 14 ? 4.936 2.971 4.261 1.00 96.80 14 A 1 ATOM 117 C CG . LEU A 1 14 ? 3.895 3.555 5.221 1.00 90.55 14 A 1 ATOM 118 C CD1 . LEU A 1 14 ? 3.258 2.441 6.042 1.00 87.99 14 A 1 ATOM 119 C CD2 . LEU A 1 14 ? 4.536 4.568 6.167 1.00 88.86 14 A 1 ATOM 120 N N . TRP A 1 15 ? 6.682 2.570 1.632 1.00 97.54 15 A 1 ATOM 121 C CA . TRP A 1 15 ? 7.888 2.076 0.966 1.00 97.65 15 A 1 ATOM 122 C C . TRP A 1 15 ? 8.588 3.212 0.211 1.00 97.88 15 A 1 ATOM 123 O O . TRP A 1 15 ? 9.808 3.354 0.301 1.00 97.15 15 A 1 ATOM 124 C CB . TRP A 1 15 ? 7.529 0.925 0.030 1.00 97.41 15 A 1 ATOM 125 C CG . TRP A 1 15 ? 8.727 0.222 -0.536 1.00 95.32 15 A 1 ATOM 126 C CD1 . TRP A 1 15 ? 9.970 0.157 0.022 1.00 90.46 15 A 1 ATOM 127 C CD2 . TRP A 1 15 ? 8.807 -0.526 -1.772 1.00 92.64 15 A 1 ATOM 128 N NE1 . TRP A 1 15 ? 10.814 -0.572 -0.787 1.00 88.29 15 A 1 ATOM 129 C CE2 . TRP A 1 15 ? 10.127 -1.016 -1.901 1.00 92.17 15 A 1 ATOM 130 C CE3 . TRP A 1 15 ? 7.887 -0.836 -2.784 1.00 88.41 15 A 1 ATOM 131 C CZ2 . TRP A 1 15 ? 10.541 -1.787 -2.996 1.00 89.97 15 A 1 ATOM 132 C CZ3 . TRP A 1 15 ? 8.291 -1.608 -3.876 1.00 83.87 15 A 1 ATOM 133 C CH2 . TRP A 1 15 ? 9.610 -2.076 -3.978 1.00 83.74 15 A 1 ATOM 134 N N . ILE A 1 16 ? 7.825 4.036 -0.501 1.00 97.85 16 A 1 ATOM 135 C CA . ILE A 1 16 ? 8.389 5.180 -1.224 1.00 97.74 16 A 1 ATOM 136 C C . ILE A 1 16 ? 9.052 6.144 -0.235 1.00 97.81 16 A 1 ATOM 137 O O . ILE A 1 16 ? 10.175 6.606 -0.470 1.00 96.97 16 A 1 ATOM 138 C CB . ILE A 1 16 ? 7.294 5.888 -2.048 1.00 97.20 16 A 1 ATOM 139 C CG1 . ILE A 1 16 ? 6.783 4.966 -3.169 1.00 95.09 16 A 1 ATOM 140 C CG2 . ILE A 1 16 ? 7.830 7.192 -2.650 1.00 94.54 16 A 1 ATOM 141 C CD1 . ILE A 1 16 ? 5.470 5.425 -3.783 1.00 89.12 16 A 1 ATOM 142 N N . ILE A 1 17 ? 8.390 6.427 0.880 1.00 97.77 17 A 1 ATOM 143 C CA . ILE A 1 17 ? 8.946 7.308 1.911 1.00 97.62 17 A 1 ATOM 144 C C . ILE A 1 17 ? 10.251 6.720 2.460 1.00 97.67 17 A 1 ATOM 145 O O . ILE A 1 17 ? 11.213 7.455 2.695 1.00 96.84 17 A 1 ATOM 146 C CB . ILE A 1 17 ? 7.915 7.535 3.036 1.00 97.11 17 A 1 ATOM 147 C CG1 . ILE A 1 17 ? 6.710 8.334 2.507 1.00 94.21 17 A 1 ATOM 148 C CG2 . ILE A 1 17 ? 8.553 8.287 4.212 1.00 93.10 17 A 1 ATOM 149 C CD1 . ILE A 1 17 ? 5.501 8.286 3.433 1.00 88.87 17 A 1 ATOM 150 N N . ARG A 1 18 ? 10.294 5.404 2.642 1.00 97.61 18 A 1 ATOM 151 C CA . ARG A 1 18 ? 11.501 4.733 3.142 1.00 97.57 18 A 1 ATOM 152 C C . ARG A 1 18 ? 12.663 4.862 2.163 1.00 97.11 18 A 1 ATOM 153 O O . ARG A 1 18 ? 13.811 4.964 2.595 1.00 95.13 18 A 1 ATOM 154 C CB . ARG A 1 18 ? 11.209 3.253 3.402 1.00 96.98 18 A 1 ATOM 155 C CG . ARG A 1 18 ? 10.407 3.020 4.676 1.00 93.07 18 A 1 ATOM 156 C CD . ARG A 1 18 ? 11.291 3.157 5.907 1.00 89.49 18 A 1 ATOM 157 N NE . ARG A 1 18 ? 10.606 2.694 7.114 1.00 84.37 18 A 1 ATOM 158 C CZ . ARG A 1 18 ? 11.170 2.564 8.303 1.00 79.50 18 A 1 ATOM 159 N NH1 . ARG A 1 18 ? 12.434 2.879 8.489 1.00 75.69 18 A 1 ATOM 160 N NH2 . ARG A 1 18 ? 10.468 2.114 9.319 1.00 74.55 18 A 1 ATOM 161 N N . VAL A 1 19 ? 12.385 4.844 0.871 1.00 97.07 19 A 1 ATOM 162 C CA . VAL A 1 19 ? 13.423 5.005 -0.149 1.00 96.43 19 A 1 ATOM 163 C C . VAL A 1 19 ? 13.945 6.442 -0.161 1.00 96.20 19 A 1 ATOM 164 O O . VAL A 1 19 ? 15.142 6.668 -0.365 1.00 93.52 19 A 1 ATOM 165 C CB . VAL A 1 19 ? 12.884 4.592 -1.533 1.00 94.99 19 A 1 ATOM 166 C CG1 . VAL A 1 19 ? 13.893 4.892 -2.636 1.00 86.57 19 A 1 ATOM 167 C CG2 . VAL A 1 19 ? 12.563 3.102 -1.553 1.00 87.16 19 A 1 ATOM 168 N N . ASP A 1 20 ? 13.061 7.402 0.071 1.00 94.62 20 A 1 ATOM 169 C CA . ASP A 1 20 ? 13.437 8.818 0.087 1.00 93.42 20 A 1 ATOM 170 C C . ASP A 1 20 ? 14.085 9.240 1.410 1.00 92.61 20 A 1 ATOM 171 O O . ASP A 1 20 ? 14.719 10.299 1.470 1.00 88.50 20 A 1 ATOM 172 C CB . ASP A 1 20 ? 12.196 9.680 -0.193 1.00 90.70 20 A 1 ATOM 173 C CG . ASP A 1 20 ? 11.742 9.611 -1.645 1.00 79.35 20 A 1 ATOM 174 O OD1 . ASP A 1 20 ? 12.604 9.465 -2.534 1.00 74.79 20 A 1 ATOM 175 O OD2 . ASP A 1 20 ? 10.525 9.731 -1.893 1.00 74.63 20 A 1 ATOM 176 N N . ALA A 1 21 ? 13.922 8.439 2.450 1.00 93.72 21 A 1 ATOM 177 C CA . ALA A 1 21 ? 14.469 8.749 3.775 1.00 92.43 21 A 1 ATOM 178 C C . ALA A 1 21 ? 15.964 8.417 3.845 1.00 88.91 21 A 1 ATOM 179 O O . ALA A 1 21 ? 16.722 9.195 4.451 1.00 83.33 21 A 1 ATOM 180 C CB . ALA A 1 21 ? 13.688 7.985 4.848 1.00 88.80 21 A 1 ATOM 181 O OXT . ALA A 1 21 ? 16.371 7.367 3.327 1.00 76.56 21 A 1 #