# 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_spkb21889 # _entry.id spkb21889 # 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 "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" "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 LEU 2 1 n TYR 3 1 n ILE 4 1 n TYR 5 1 n TYR 6 1 n LEU 7 1 n PHE 8 1 n LYS 9 1 n SER 10 1 n LEU 11 1 n PHE 12 1 n PHE 13 1 n HIS 14 1 n THR 15 1 n LEU 16 1 n PHE 17 1 n VAL 18 1 n PHE 19 1 n SER 20 # _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 00:38:09)" _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 91.24 _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 82.59 1 1 A LEU 2 2 87.00 1 2 A TYR 3 2 91.92 1 3 A ILE 4 2 92.72 1 4 A TYR 5 2 92.81 1 5 A TYR 6 2 92.55 1 6 A LEU 7 2 92.73 1 7 A PHE 8 2 90.72 1 8 A LYS 9 2 89.78 1 9 A SER 10 2 94.55 1 10 A LEU 11 2 93.89 1 11 A PHE 12 2 93.15 1 12 A PHE 13 2 90.25 1 13 A HIS 14 2 90.71 1 14 A THR 15 2 95.10 1 15 A LEU 16 2 94.60 1 16 A PHE 17 2 92.41 1 17 A VAL 18 2 94.31 1 18 A PHE 19 2 88.84 1 19 A SER 20 2 83.86 1 20 # _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 LEU . 2 A 2 A 3 1 n TYR . 3 A 3 A 4 1 n ILE . 4 A 4 A 5 1 n TYR . 5 A 5 A 6 1 n TYR . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n PHE . 8 A 8 A 9 1 n LYS . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n PHE . 12 A 12 A 13 1 n PHE . 13 A 13 A 14 1 n HIS . 14 A 14 A 15 1 n THR . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n PHE . 17 A 17 A 18 1 n VAL . 18 A 18 A 19 1 n PHE . 19 A 19 A 20 1 n SER . 20 A 20 # _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 ? -15.024 4.421 -1.251 1.00 86.05 1 A 1 ATOM 2 C CA . MET A 1 1 ? -14.357 3.997 -0.002 1.00 91.12 1 A 1 ATOM 3 C C . MET A 1 1 ? -13.256 2.967 -0.267 1.00 91.63 1 A 1 ATOM 4 O O . MET A 1 1 ? -12.242 2.956 0.427 1.00 90.56 1 A 1 ATOM 5 C CB . MET A 1 1 ? -15.385 3.422 0.978 1.00 87.16 1 A 1 ATOM 6 C CG . MET A 1 1 ? -16.302 4.511 1.529 1.00 77.93 1 A 1 ATOM 7 S SD . MET A 1 1 ? -17.531 3.893 2.677 1.00 71.94 1 A 1 ATOM 8 C CE . MET A 1 1 ? -18.218 5.437 3.274 1.00 64.32 1 A 1 ATOM 9 N N . LEU A 1 2 ? -13.453 2.138 -1.272 1.00 88.40 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -12.444 1.143 -1.644 1.00 91.18 2 A 1 ATOM 11 C C . LEU A 1 2 ? -11.136 1.789 -2.091 1.00 92.96 2 A 1 ATOM 12 O O . LEU A 1 2 ? -10.078 1.158 -2.030 1.00 93.07 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -12.984 0.236 -2.763 1.00 89.61 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -14.059 -0.755 -2.305 1.00 82.44 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -14.691 -1.415 -3.534 1.00 80.35 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -13.469 -1.828 -1.400 1.00 78.00 2 A 1 ATOM 17 N N . TYR A 1 3 ? -11.193 3.039 -2.520 1.00 94.73 3 A 1 ATOM 18 C CA . TYR A 1 3 ? -10.007 3.770 -2.955 1.00 95.67 3 A 1 ATOM 19 C C . TYR A 1 3 ? -8.958 3.842 -1.841 1.00 96.30 3 A 1 ATOM 20 O O . TYR A 1 3 ? -7.767 3.645 -2.089 1.00 95.50 3 A 1 ATOM 21 C CB . TYR A 1 3 ? -10.419 5.178 -3.406 1.00 95.09 3 A 1 ATOM 22 C CG . TYR A 1 3 ? -9.250 5.974 -3.925 1.00 92.36 3 A 1 ATOM 23 C CD1 . TYR A 1 3 ? -8.532 6.817 -3.077 1.00 90.00 3 A 1 ATOM 24 C CD2 . TYR A 1 3 ? -8.864 5.861 -5.257 1.00 89.44 3 A 1 ATOM 25 C CE1 . TYR A 1 3 ? -7.439 7.540 -3.554 1.00 88.05 3 A 1 ATOM 26 C CE2 . TYR A 1 3 ? -7.772 6.582 -5.741 1.00 88.93 3 A 1 ATOM 27 C CZ . TYR A 1 3 ? -7.066 7.420 -4.883 1.00 89.01 3 A 1 ATOM 28 O OH . TYR A 1 3 ? -5.990 8.129 -5.352 1.00 88.00 3 A 1 ATOM 29 N N . ILE A 1 4 ? -9.412 4.086 -0.618 1.00 95.47 4 A 1 ATOM 30 C CA . ILE A 1 4 ? -8.504 4.155 0.532 1.00 95.69 4 A 1 ATOM 31 C C . ILE A 1 4 ? -7.869 2.788 0.784 1.00 96.18 4 A 1 ATOM 32 O O . ILE A 1 4 ? -6.680 2.684 1.090 1.00 95.58 4 A 1 ATOM 33 C CB . ILE A 1 4 ? -9.254 4.654 1.792 1.00 95.06 4 A 1 ATOM 34 C CG1 . ILE A 1 4 ? -9.870 6.046 1.555 1.00 91.00 4 A 1 ATOM 35 C CG2 . ILE A 1 4 ? -8.327 4.683 3.012 1.00 89.18 4 A 1 ATOM 36 C CD1 . ILE A 1 4 ? -8.846 7.133 1.224 1.00 83.61 4 A 1 ATOM 37 N N . TYR A 1 5 ? -8.659 1.738 0.638 1.00 96.24 5 A 1 ATOM 38 C CA . TYR A 1 5 ? -8.174 0.371 0.798 1.00 96.06 5 A 1 ATOM 39 C C . TYR A 1 5 ? -7.073 0.060 -0.217 1.00 96.19 5 A 1 ATOM 40 O O . TYR A 1 5 ? -6.013 -0.452 0.150 1.00 95.62 5 A 1 ATOM 41 C CB . TYR A 1 5 ? -9.345 -0.612 0.653 1.00 95.61 5 A 1 ATOM 42 C CG . TYR A 1 5 ? -8.905 -2.059 0.660 1.00 93.81 5 A 1 ATOM 43 C CD1 . TYR A 1 5 ? -8.615 -2.709 1.858 1.00 90.64 5 A 1 ATOM 44 C CD2 . TYR A 1 5 ? -8.772 -2.761 -0.537 1.00 91.24 5 A 1 ATOM 45 C CE1 . TYR A 1 5 ? -8.201 -4.038 1.865 1.00 88.98 5 A 1 ATOM 46 C CE2 . TYR A 1 5 ? -8.354 -4.093 -0.539 1.00 89.82 5 A 1 ATOM 47 C CZ . TYR A 1 5 ? -8.072 -4.724 0.664 1.00 90.37 5 A 1 ATOM 48 O OH . TYR A 1 5 ? -7.655 -6.035 0.657 1.00 89.20 5 A 1 ATOM 49 N N . TYR A 1 6 ? -7.321 0.380 -1.488 1.00 96.84 6 A 1 ATOM 50 C CA . TYR A 1 6 ? -6.327 0.123 -2.528 1.00 96.75 6 A 1 ATOM 51 C C . TYR A 1 6 ? -5.086 0.994 -2.355 1.00 96.89 6 A 1 ATOM 52 O O . TYR A 1 6 ? -3.971 0.533 -2.607 1.00 96.12 6 A 1 ATOM 53 C CB . TYR A 1 6 ? -6.944 0.343 -3.916 1.00 96.23 6 A 1 ATOM 54 C CG . TYR A 1 6 ? -7.956 -0.713 -4.305 1.00 93.01 6 A 1 ATOM 55 C CD1 . TYR A 1 6 ? -7.670 -2.067 -4.148 1.00 89.01 6 A 1 ATOM 56 C CD2 . TYR A 1 6 ? -9.179 -0.345 -4.853 1.00 90.42 6 A 1 ATOM 57 C CE1 . TYR A 1 6 ? -8.590 -3.039 -4.519 1.00 88.36 6 A 1 ATOM 58 C CE2 . TYR A 1 6 ? -10.108 -1.313 -5.233 1.00 89.53 6 A 1 ATOM 59 C CZ . TYR A 1 6 ? -9.806 -2.656 -5.057 1.00 89.92 6 A 1 ATOM 60 O OH . TYR A 1 6 ? -10.719 -3.614 -5.423 1.00 87.56 6 A 1 ATOM 61 N N . LEU A 1 7 ? -5.262 2.213 -1.901 1.00 95.96 7 A 1 ATOM 62 C CA . LEU A 1 7 ? -4.139 3.110 -1.646 1.00 96.04 7 A 1 ATOM 63 C C . LEU A 1 7 ? -3.252 2.545 -0.537 1.00 96.52 7 A 1 ATOM 64 O O . LEU A 1 7 ? -2.030 2.469 -0.683 1.00 96.18 7 A 1 ATOM 65 C CB . LEU A 1 7 ? -4.665 4.500 -1.265 1.00 95.68 7 A 1 ATOM 66 C CG . LEU A 1 7 ? -3.564 5.544 -1.037 1.00 89.59 7 A 1 ATOM 67 C CD1 . LEU A 1 7 ? -2.813 5.841 -2.332 1.00 85.50 7 A 1 ATOM 68 C CD2 . LEU A 1 7 ? -4.173 6.827 -0.491 1.00 86.34 7 A 1 ATOM 69 N N . PHE A 1 8 ? -3.868 2.139 0.555 1.00 96.23 8 A 1 ATOM 70 C CA . PHE A 1 8 ? -3.146 1.555 1.681 1.00 96.37 8 A 1 ATOM 71 C C . PHE A 1 8 ? -2.485 0.239 1.283 1.00 96.59 8 A 1 ATOM 72 O O . PHE A 1 8 ? -1.324 -0.007 1.625 1.00 95.69 8 A 1 ATOM 73 C CB . PHE A 1 8 ? -4.111 1.343 2.855 1.00 95.71 8 A 1 ATOM 74 C CG . PHE A 1 8 ? -3.420 0.817 4.088 1.00 91.94 8 A 1 ATOM 75 C CD1 . PHE A 1 8 ? -2.668 1.663 4.894 1.00 86.56 8 A 1 ATOM 76 C CD2 . PHE A 1 8 ? -3.516 -0.527 4.427 1.00 86.35 8 A 1 ATOM 77 C CE1 . PHE A 1 8 ? -2.018 1.178 6.025 1.00 83.87 8 A 1 ATOM 78 C CE2 . PHE A 1 8 ? -2.864 -1.023 5.560 1.00 84.32 8 A 1 ATOM 79 C CZ . PHE A 1 8 ? -2.116 -0.167 6.357 1.00 84.29 8 A 1 ATOM 80 N N . LYS A 1 9 ? -3.210 -0.595 0.546 1.00 96.57 9 A 1 ATOM 81 C CA . LYS A 1 9 ? -2.691 -1.881 0.078 1.00 96.16 9 A 1 ATOM 82 C C . LYS A 1 9 ? -1.474 -1.678 -0.826 1.00 96.57 9 A 1 ATOM 83 O O . LYS A 1 9 ? -0.461 -2.361 -0.667 1.00 95.71 9 A 1 ATOM 84 C CB . LYS A 1 9 ? -3.801 -2.645 -0.661 1.00 95.05 9 A 1 ATOM 85 C CG . LYS A 1 9 ? -3.412 -4.063 -1.051 1.00 88.05 9 A 1 ATOM 86 C CD . LYS A 1 9 ? -3.285 -4.997 0.148 1.00 84.93 9 A 1 ATOM 87 C CE . LYS A 1 9 ? -4.635 -5.341 0.762 1.00 81.21 9 A 1 ATOM 88 N NZ . LYS A 1 9 ? -4.517 -6.367 1.827 1.00 73.75 9 A 1 ATOM 89 N N . SER A 1 10 ? -1.562 -0.738 -1.731 1.00 96.29 10 A 1 ATOM 90 C CA . SER A 1 10 ? -0.467 -0.432 -2.644 1.00 96.47 10 A 1 ATOM 91 C C . SER A 1 10 ? 0.757 0.064 -1.881 1.00 96.85 10 A 1 ATOM 92 O O . SER A 1 10 ? 1.875 -0.386 -2.143 1.00 95.51 10 A 1 ATOM 93 C CB . SER A 1 10 ? -0.910 0.621 -3.656 1.00 95.64 10 A 1 ATOM 94 O OG . SER A 1 10 ? 0.141 0.850 -4.581 1.00 86.55 10 A 1 ATOM 95 N N . LEU A 1 11 ? 0.547 0.949 -0.928 1.00 96.70 11 A 1 ATOM 96 C CA . LEU A 1 11 ? 1.631 1.477 -0.105 1.00 96.93 11 A 1 ATOM 97 C C . LEU A 1 11 ? 2.283 0.365 0.717 1.00 97.45 11 A 1 ATOM 98 O O . LEU A 1 11 ? 3.510 0.300 0.819 1.00 96.93 11 A 1 ATOM 99 C CB . LEU A 1 11 ? 1.083 2.576 0.817 1.00 96.67 11 A 1 ATOM 100 C CG . LEU A 1 11 ? 2.148 3.273 1.675 1.00 91.76 11 A 1 ATOM 101 C CD1 . LEU A 1 11 ? 3.137 4.042 0.807 1.00 87.00 11 A 1 ATOM 102 C CD2 . LEU A 1 11 ? 1.482 4.222 2.658 1.00 87.71 11 A 1 ATOM 103 N N . PHE A 1 12 ? 1.470 -0.505 1.294 1.00 96.74 12 A 1 ATOM 104 C CA . PHE A 1 12 ? 1.951 -1.624 2.099 1.00 96.91 12 A 1 ATOM 105 C C . PHE A 1 12 ? 2.826 -2.563 1.271 1.00 97.27 12 A 1 ATOM 106 O O . PHE A 1 12 ? 3.950 -2.880 1.671 1.00 96.78 12 A 1 ATOM 107 C CB . PHE A 1 12 ? 0.757 -2.375 2.692 1.00 96.15 12 A 1 ATOM 108 C CG . PHE A 1 12 ? 1.158 -3.508 3.607 1.00 93.91 12 A 1 ATOM 109 C CD1 . PHE A 1 12 ? 1.668 -3.249 4.869 1.00 90.02 12 A 1 ATOM 110 C CD2 . PHE A 1 12 ? 1.019 -4.825 3.192 1.00 90.72 12 A 1 ATOM 111 C CE1 . PHE A 1 12 ? 2.034 -4.288 5.718 1.00 88.37 12 A 1 ATOM 112 C CE2 . PHE A 1 12 ? 1.389 -5.875 4.034 1.00 89.03 12 A 1 ATOM 113 C CZ . PHE A 1 12 ? 1.894 -5.602 5.295 1.00 88.80 12 A 1 ATOM 114 N N . PHE A 1 13 ? 2.335 -2.996 0.113 1.00 96.67 13 A 1 ATOM 115 C CA . PHE A 1 13 ? 3.102 -3.889 -0.750 1.00 96.75 13 A 1 ATOM 116 C C . PHE A 1 13 ? 4.338 -3.204 -1.321 1.00 97.20 13 A 1 ATOM 117 O O . PHE A 1 13 ? 5.386 -3.836 -1.453 1.00 96.35 13 A 1 ATOM 118 C CB . PHE A 1 13 ? 2.225 -4.420 -1.885 1.00 95.47 13 A 1 ATOM 119 C CG . PHE A 1 13 ? 1.319 -5.544 -1.451 1.00 90.34 13 A 1 ATOM 120 C CD1 . PHE A 1 13 ? 1.851 -6.728 -0.961 1.00 85.91 13 A 1 ATOM 121 C CD2 . PHE A 1 13 ? -0.056 -5.418 -1.552 1.00 85.49 13 A 1 ATOM 122 C CE1 . PHE A 1 13 ? 1.030 -7.773 -0.571 1.00 83.22 13 A 1 ATOM 123 C CE2 . PHE A 1 13 ? -0.892 -6.461 -1.164 1.00 83.19 13 A 1 ATOM 124 C CZ . PHE A 1 13 ? -0.347 -7.635 -0.672 1.00 82.18 13 A 1 ATOM 125 N N . HIS A 1 14 ? 4.237 -1.937 -1.630 1.00 97.04 14 A 1 ATOM 126 C CA . HIS A 1 14 ? 5.384 -1.184 -2.129 1.00 97.00 14 A 1 ATOM 127 C C . HIS A 1 14 ? 6.474 -1.109 -1.061 1.00 97.48 14 A 1 ATOM 128 O O . HIS A 1 14 ? 7.652 -1.311 -1.357 1.00 96.46 14 A 1 ATOM 129 C CB . HIS A 1 14 ? 4.951 0.221 -2.550 1.00 96.18 14 A 1 ATOM 130 C CG . HIS A 1 14 ? 6.060 0.990 -3.205 1.00 92.02 14 A 1 ATOM 131 N ND1 . HIS A 1 14 ? 6.845 1.923 -2.564 1.00 79.84 14 A 1 ATOM 132 C CD2 . HIS A 1 14 ? 6.509 0.925 -4.485 1.00 84.34 14 A 1 ATOM 133 C CE1 . HIS A 1 14 ? 7.731 2.401 -3.429 1.00 81.73 14 A 1 ATOM 134 N NE2 . HIS A 1 14 ? 7.553 1.817 -4.606 1.00 84.99 14 A 1 ATOM 135 N N . THR A 1 15 ? 6.083 -0.855 0.174 1.00 97.26 15 A 1 ATOM 136 C CA . THR A 1 15 ? 7.023 -0.801 1.293 1.00 97.37 15 A 1 ATOM 137 C C . THR A 1 15 ? 7.706 -2.154 1.484 1.00 97.33 15 A 1 ATOM 138 O O . THR A 1 15 ? 8.926 -2.215 1.652 1.00 95.77 15 A 1 ATOM 139 C CB . THR A 1 15 ? 6.305 -0.376 2.581 1.00 96.63 15 A 1 ATOM 140 O OG1 . THR A 1 15 ? 5.713 0.906 2.388 1.00 90.46 15 A 1 ATOM 141 C CG2 . THR A 1 15 ? 7.275 -0.274 3.744 1.00 90.86 15 A 1 ATOM 142 N N . LEU A 1 16 ? 6.939 -3.238 1.442 1.00 97.46 16 A 1 ATOM 143 C CA . LEU A 1 16 ? 7.499 -4.585 1.554 1.00 97.23 16 A 1 ATOM 144 C C . LEU A 1 16 ? 8.445 -4.884 0.397 1.00 97.02 16 A 1 ATOM 145 O O . LEU A 1 16 ? 9.501 -5.480 0.598 1.00 95.96 16 A 1 ATOM 146 C CB . LEU A 1 16 ? 6.374 -5.625 1.585 1.00 96.72 16 A 1 ATOM 147 C CG . LEU A 1 16 ? 5.542 -5.625 2.867 1.00 93.92 16 A 1 ATOM 148 C CD1 . LEU A 1 16 ? 4.385 -6.607 2.708 1.00 89.41 16 A 1 ATOM 149 C CD2 . LEU A 1 16 ? 6.379 -6.013 4.078 1.00 89.10 16 A 1 ATOM 150 N N . PHE A 1 17 ? 8.083 -4.474 -0.798 1.00 96.54 17 A 1 ATOM 151 C CA . PHE A 1 17 ? 8.900 -4.692 -1.987 1.00 96.50 17 A 1 ATOM 152 C C . PHE A 1 17 ? 10.228 -3.949 -1.888 1.00 96.69 17 A 1 ATOM 153 O O . PHE A 1 17 ? 11.268 -4.482 -2.271 1.00 95.47 17 A 1 ATOM 154 C CB . PHE A 1 17 ? 8.123 -4.249 -3.231 1.00 95.57 17 A 1 ATOM 155 C CG . PHE A 1 17 ? 8.805 -4.639 -4.518 1.00 92.45 17 A 1 ATOM 156 C CD1 . PHE A 1 17 ? 9.678 -3.765 -5.153 1.00 88.48 17 A 1 ATOM 157 C CD2 . PHE A 1 17 ? 8.576 -5.893 -5.072 1.00 89.34 17 A 1 ATOM 158 C CE1 . PHE A 1 17 ? 10.317 -4.127 -6.338 1.00 87.79 17 A 1 ATOM 159 C CE2 . PHE A 1 17 ? 9.214 -6.264 -6.257 1.00 88.97 17 A 1 ATOM 160 C CZ . PHE A 1 17 ? 10.083 -5.378 -6.887 1.00 88.70 17 A 1 ATOM 161 N N . VAL A 1 18 ? 10.213 -2.743 -1.360 1.00 96.56 18 A 1 ATOM 162 C CA . VAL A 1 18 ? 11.434 -1.946 -1.191 1.00 96.42 18 A 1 ATOM 163 C C . VAL A 1 18 ? 12.368 -2.578 -0.159 1.00 96.31 18 A 1 ATOM 164 O O . VAL A 1 18 ? 13.592 -2.552 -0.324 1.00 94.96 18 A 1 ATOM 165 C CB . VAL A 1 18 ? 11.096 -0.496 -0.796 1.00 95.14 18 A 1 ATOM 166 C CG1 . VAL A 1 18 ? 12.350 0.280 -0.408 1.00 90.68 18 A 1 ATOM 167 C CG2 . VAL A 1 18 ? 10.418 0.217 -1.954 1.00 90.10 18 A 1 ATOM 168 N N . PHE A 1 19 ? 11.794 -3.146 0.887 1.00 95.71 19 A 1 ATOM 169 C CA . PHE A 1 19 ? 12.581 -3.781 1.940 1.00 95.26 19 A 1 ATOM 170 C C . PHE A 1 19 ? 12.907 -5.250 1.655 1.00 95.26 19 A 1 ATOM 171 O O . PHE A 1 19 ? 13.514 -5.914 2.495 1.00 93.44 19 A 1 ATOM 172 C CB . PHE A 1 19 ? 11.842 -3.665 3.281 1.00 93.53 19 A 1 ATOM 173 C CG . PHE A 1 19 ? 11.740 -2.256 3.820 1.00 88.79 19 A 1 ATOM 174 C CD1 . PHE A 1 19 ? 12.823 -1.388 3.766 1.00 84.67 19 A 1 ATOM 175 C CD2 . PHE A 1 19 ? 10.561 -1.820 4.412 1.00 83.60 19 A 1 ATOM 176 C CE1 . PHE A 1 19 ? 12.738 -0.102 4.287 1.00 82.90 19 A 1 ATOM 177 C CE2 . PHE A 1 19 ? 10.469 -0.537 4.943 1.00 82.35 19 A 1 ATOM 178 C CZ . PHE A 1 19 ? 11.557 0.322 4.873 1.00 81.72 19 A 1 ATOM 179 N N . SER A 1 20 ? 12.526 -5.766 0.513 1.00 92.23 20 A 1 ATOM 180 C CA . SER A 1 20 ? 12.737 -7.170 0.168 1.00 89.19 20 A 1 ATOM 181 C C . SER A 1 20 ? 13.362 -7.309 -1.212 1.00 85.07 20 A 1 ATOM 182 O O . SER A 1 20 ? 14.195 -8.222 -1.396 1.00 79.93 20 A 1 ATOM 183 C CB . SER A 1 20 ? 11.416 -7.945 0.230 1.00 85.47 20 A 1 ATOM 184 O OG . SER A 1 20 ? 11.651 -9.322 -0.015 1.00 76.62 20 A 1 ATOM 185 O OXT . SER A 1 20 ? 13.014 -6.537 -2.101 1.00 78.48 20 A 1 #