# 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_spkb34587 # _entry.id spkb34587 # 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" "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" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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 LYS 2 1 n SER 3 1 n PHE 4 1 n VAL 5 1 n LEU 6 1 n ALA 7 1 n THR 8 1 n CYS 9 1 n LEU 10 1 n LEU 11 1 n GLY 12 1 n PHE 13 1 n ALA 14 1 n GLN 15 1 n ILE 16 1 n ILE 17 1 n TYR 18 1 n ALA 19 # _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 00:55:09)" _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 90.87 _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 80.11 1 1 A LYS 2 2 82.23 1 2 A SER 3 2 91.89 1 3 A PHE 4 2 89.59 1 4 A VAL 5 2 94.25 1 5 A LEU 6 2 90.44 1 6 A ALA 7 2 96.10 1 7 A THR 8 2 93.51 1 8 A CYS 9 2 94.67 1 9 A LEU 10 2 93.72 1 10 A LEU 11 2 93.28 1 11 A GLY 12 2 95.41 1 12 A PHE 13 2 91.89 1 13 A ALA 14 2 96.23 1 14 A GLN 15 2 89.83 1 15 A ILE 16 2 93.14 1 16 A ILE 17 2 91.64 1 17 A TYR 18 2 90.42 1 18 A ALA 19 2 86.88 1 19 # _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 LYS . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n THR . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n GLY . 12 A 12 A 13 1 n PHE . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n GLN . 15 A 15 A 16 1 n ILE . 16 A 16 A 17 1 n ILE . 17 A 17 A 18 1 n TYR . 18 A 18 A 19 1 n ALA . 19 A 19 # _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 ? -13.329 5.322 6.947 1.00 85.56 1 A 1 ATOM 2 C CA . MET A 1 1 ? -12.778 4.565 5.793 1.00 87.82 1 A 1 ATOM 3 C C . MET A 1 1 ? -11.646 3.644 6.238 1.00 89.31 1 A 1 ATOM 4 O O . MET A 1 1 ? -10.619 4.113 6.717 1.00 85.13 1 A 1 ATOM 5 C CB . MET A 1 1 ? -12.234 5.528 4.741 1.00 81.53 1 A 1 ATOM 6 C CG . MET A 1 1 ? -13.305 6.436 4.185 1.00 77.71 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.677 7.514 2.895 1.00 71.78 1 A 1 ATOM 8 C CE . MET A 1 1 ? -12.551 9.044 3.802 1.00 62.05 1 A 1 ATOM 9 N N . LYS A 1 2 ? -11.841 2.347 6.087 1.00 90.16 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -10.804 1.379 6.469 1.00 90.36 2 A 1 ATOM 11 C C . LYS A 1 2 ? -9.968 0.948 5.263 1.00 90.98 2 A 1 ATOM 12 O O . LYS A 1 2 ? -8.754 0.805 5.368 1.00 89.64 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -11.437 0.157 7.133 1.00 87.27 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -11.746 0.405 8.600 1.00 80.51 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -11.760 -0.879 9.390 1.00 77.24 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -11.727 -0.602 10.878 1.00 71.20 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -11.706 -1.877 11.650 1.00 62.70 2 A 1 ATOM 18 N N . SER A 1 3 ? -10.607 0.744 4.124 1.00 92.44 3 A 1 ATOM 19 C CA . SER A 1 3 ? -9.909 0.340 2.900 1.00 94.32 3 A 1 ATOM 20 C C . SER A 1 3 ? -8.907 1.406 2.465 1.00 95.53 3 A 1 ATOM 21 O O . SER A 1 3 ? -7.817 1.092 1.990 1.00 93.97 3 A 1 ATOM 22 C CB . SER A 1 3 ? -10.909 0.084 1.781 1.00 92.04 3 A 1 ATOM 23 O OG . SER A 1 3 ? -11.833 -0.914 2.170 1.00 83.05 3 A 1 ATOM 24 N N . PHE A 1 4 ? -9.280 2.679 2.646 1.00 92.53 4 A 1 ATOM 25 C CA . PHE A 1 4 ? -8.406 3.796 2.292 1.00 93.56 4 A 1 ATOM 26 C C . PHE A 1 4 ? -7.144 3.797 3.151 1.00 95.06 4 A 1 ATOM 27 O O . PHE A 1 4 ? -6.051 4.083 2.662 1.00 94.09 4 A 1 ATOM 28 C CB . PHE A 1 4 ? -9.158 5.116 2.461 1.00 92.86 4 A 1 ATOM 29 C CG . PHE A 1 4 ? -8.328 6.312 2.086 1.00 90.31 4 A 1 ATOM 30 C CD1 . PHE A 1 4 ? -7.994 6.549 0.761 1.00 86.16 4 A 1 ATOM 31 C CD2 . PHE A 1 4 ? -7.882 7.192 3.060 1.00 86.09 4 A 1 ATOM 32 C CE1 . PHE A 1 4 ? -7.227 7.652 0.409 1.00 84.84 4 A 1 ATOM 33 C CE2 . PHE A 1 4 ? -7.109 8.297 2.718 1.00 85.27 4 A 1 ATOM 34 C CZ . PHE A 1 4 ? -6.785 8.527 1.389 1.00 84.67 4 A 1 ATOM 35 N N . VAL A 1 5 ? -7.280 3.466 4.423 1.00 94.39 5 A 1 ATOM 36 C CA . VAL A 1 5 ? -6.142 3.416 5.346 1.00 95.55 5 A 1 ATOM 37 C C . VAL A 1 5 ? -5.142 2.353 4.899 1.00 95.80 5 A 1 ATOM 38 O O . VAL A 1 5 ? -3.929 2.582 4.892 1.00 95.03 5 A 1 ATOM 39 C CB . VAL A 1 5 ? -6.606 3.124 6.784 1.00 95.13 5 A 1 ATOM 40 C CG1 . VAL A 1 5 ? -5.415 3.010 7.724 1.00 91.82 5 A 1 ATOM 41 C CG2 . VAL A 1 5 ? -7.543 4.219 7.264 1.00 92.00 5 A 1 ATOM 42 N N . LEU A 1 6 ? -5.652 1.188 4.515 1.00 94.29 6 A 1 ATOM 43 C CA . LEU A 1 6 ? -4.799 0.094 4.056 1.00 94.37 6 A 1 ATOM 44 C C . LEU A 1 6 ? -4.076 0.471 2.765 1.00 94.86 6 A 1 ATOM 45 O O . LEU A 1 6 ? -2.886 0.195 2.608 1.00 94.79 6 A 1 ATOM 46 C CB . LEU A 1 6 ? -5.640 -1.164 3.832 1.00 94.16 6 A 1 ATOM 47 C CG . LEU A 1 6 ? -6.198 -1.773 5.117 1.00 85.97 6 A 1 ATOM 48 C CD1 . LEU A 1 6 ? -7.194 -2.875 4.782 1.00 82.34 6 A 1 ATOM 49 C CD2 . LEU A 1 6 ? -5.075 -2.324 5.979 1.00 82.77 6 A 1 ATOM 50 N N . ALA A 1 7 ? -4.792 1.099 1.842 1.00 96.03 7 A 1 ATOM 51 C CA . ALA A 1 7 ? -4.211 1.525 0.567 1.00 96.25 7 A 1 ATOM 52 C C . ALA A 1 7 ? -3.096 2.545 0.785 1.00 96.76 7 A 1 ATOM 53 O O . ALA A 1 7 ? -2.037 2.463 0.160 1.00 95.84 7 A 1 ATOM 54 C CB . ALA A 1 7 ? -5.298 2.112 -0.327 1.00 95.61 7 A 1 ATOM 55 N N . THR A 1 8 ? -3.330 3.492 1.685 1.00 95.99 8 A 1 ATOM 56 C CA . THR A 1 8 ? -2.343 4.529 1.993 1.00 95.72 8 A 1 ATOM 57 C C . THR A 1 8 ? -1.103 3.916 2.642 1.00 96.16 8 A 1 ATOM 58 O O . THR A 1 8 ? 0.026 4.300 2.333 1.00 95.13 8 A 1 ATOM 59 C CB . THR A 1 8 ? -2.945 5.579 2.933 1.00 94.98 8 A 1 ATOM 60 O OG1 . THR A 1 8 ? -4.130 6.119 2.353 1.00 89.18 8 A 1 ATOM 61 C CG2 . THR A 1 8 ? -1.962 6.716 3.171 1.00 87.44 8 A 1 ATOM 62 N N . CYS A 1 9 ? -1.316 2.956 3.524 1.00 95.82 9 A 1 ATOM 63 C CA . CYS A 1 9 ? -0.217 2.283 4.213 1.00 96.06 9 A 1 ATOM 64 C C . CYS A 1 9 ? 0.655 1.510 3.226 1.00 96.42 9 A 1 ATOM 65 O O . CYS A 1 9 ? 1.881 1.580 3.284 1.00 94.98 9 A 1 ATOM 66 C CB . CYS A 1 9 ? -0.769 1.328 5.272 1.00 95.31 9 A 1 ATOM 67 S SG . CYS A 1 9 ? 0.547 0.595 6.267 1.00 89.41 9 A 1 ATOM 68 N N . LEU A 1 10 ? 0.013 0.777 2.319 1.00 95.99 10 A 1 ATOM 69 C CA . LEU A 1 10 ? 0.733 -0.014 1.322 1.00 96.01 10 A 1 ATOM 70 C C . LEU A 1 10 ? 1.519 0.884 0.373 1.00 96.46 10 A 1 ATOM 71 O O . LEU A 1 10 ? 2.664 0.588 0.031 1.00 96.18 10 A 1 ATOM 72 C CB . LEU A 1 10 ? -0.255 -0.875 0.529 1.00 95.94 10 A 1 ATOM 73 C CG . LEU A 1 10 ? -0.881 -2.007 1.342 1.00 92.43 10 A 1 ATOM 74 C CD1 . LEU A 1 10 ? -2.034 -2.636 0.568 1.00 88.20 10 A 1 ATOM 75 C CD2 . LEU A 1 10 ? 0.159 -3.067 1.678 1.00 88.54 10 A 1 ATOM 76 N N . LEU A 1 11 ? 0.907 1.977 -0.059 1.00 96.62 11 A 1 ATOM 77 C CA . LEU A 1 11 ? 1.556 2.921 -0.966 1.00 96.15 11 A 1 ATOM 78 C C . LEU A 1 11 ? 2.773 3.564 -0.305 1.00 96.37 11 A 1 ATOM 79 O O . LEU A 1 11 ? 3.845 3.647 -0.908 1.00 95.59 11 A 1 ATOM 80 C CB . LEU A 1 11 ? 0.558 4.002 -1.389 1.00 95.82 11 A 1 ATOM 81 C CG . LEU A 1 11 ? 1.083 4.934 -2.483 1.00 90.86 11 A 1 ATOM 82 C CD1 . LEU A 1 11 ? 1.212 4.187 -3.807 1.00 86.96 11 A 1 ATOM 83 C CD2 . LEU A 1 11 ? 0.156 6.131 -2.642 1.00 87.87 11 A 1 ATOM 84 N N . GLY A 1 12 ? 2.611 4.018 0.934 1.00 95.57 12 A 1 ATOM 85 C CA . GLY A 1 12 ? 3.706 4.643 1.669 1.00 95.27 12 A 1 ATOM 86 C C . GLY A 1 12 ? 4.839 3.670 1.941 1.00 95.94 12 A 1 ATOM 87 O O . GLY A 1 12 ? 6.015 4.011 1.804 1.00 94.86 12 A 1 ATOM 88 N N . PHE A 1 13 ? 4.478 2.443 2.306 1.00 95.61 13 A 1 ATOM 89 C CA . PHE A 1 13 ? 5.466 1.404 2.589 1.00 95.16 13 A 1 ATOM 90 C C . PHE A 1 13 ? 6.269 1.076 1.335 1.00 95.82 13 A 1 ATOM 91 O O . PHE A 1 13 ? 7.494 0.953 1.386 1.00 94.89 13 A 1 ATOM 92 C CB . PHE A 1 13 ? 4.765 0.149 3.107 1.00 94.54 13 A 1 ATOM 93 C CG . PHE A 1 13 ? 5.734 -0.916 3.560 1.00 92.40 13 A 1 ATOM 94 C CD1 . PHE A 1 13 ? 6.464 -0.754 4.730 1.00 88.86 13 A 1 ATOM 95 C CD2 . PHE A 1 13 ? 5.907 -2.074 2.816 1.00 89.35 13 A 1 ATOM 96 C CE1 . PHE A 1 13 ? 7.357 -1.732 5.149 1.00 88.22 13 A 1 ATOM 97 C CE2 . PHE A 1 13 ? 6.802 -3.056 3.231 1.00 87.83 13 A 1 ATOM 98 C CZ . PHE A 1 13 ? 7.528 -2.884 4.399 1.00 88.16 13 A 1 ATOM 99 N N . ALA A 1 14 ? 5.593 0.936 0.200 1.00 96.51 14 A 1 ATOM 100 C CA . ALA A 1 14 ? 6.254 0.633 -1.070 1.00 96.46 14 A 1 ATOM 101 C C . ALA A 1 14 ? 7.227 1.746 -1.453 1.00 96.86 14 A 1 ATOM 102 O O . ALA A 1 14 ? 8.325 1.475 -1.942 1.00 95.51 14 A 1 ATOM 103 C CB . ALA A 1 14 ? 5.210 0.443 -2.167 1.00 95.83 14 A 1 ATOM 104 N N . GLN A 1 15 ? 6.830 2.984 -1.226 1.00 95.97 15 A 1 ATOM 105 C CA . GLN A 1 15 ? 7.675 4.141 -1.541 1.00 95.74 15 A 1 ATOM 106 C C . GLN A 1 15 ? 8.955 4.124 -0.708 1.00 96.19 15 A 1 ATOM 107 O O . GLN A 1 15 ? 10.039 4.383 -1.221 1.00 93.96 15 A 1 ATOM 108 C CB . GLN A 1 15 ? 6.897 5.427 -1.277 1.00 94.81 15 A 1 ATOM 109 C CG . GLN A 1 15 ? 5.814 5.676 -2.322 1.00 89.34 15 A 1 ATOM 110 C CD . GLN A 1 15 ? 6.307 6.588 -3.426 1.00 85.29 15 A 1 ATOM 111 O OE1 . GLN A 1 15 ? 7.433 6.481 -3.881 1.00 79.62 15 A 1 ATOM 112 N NE2 . GLN A 1 15 ? 5.471 7.520 -3.859 1.00 77.54 15 A 1 ATOM 113 N N . ILE A 1 16 ? 8.837 3.821 0.564 1.00 95.57 16 A 1 ATOM 114 C CA . ILE A 1 16 ? 9.988 3.781 1.468 1.00 95.37 16 A 1 ATOM 115 C C . ILE A 1 16 ? 10.956 2.662 1.085 1.00 95.68 16 A 1 ATOM 116 O O . ILE A 1 16 ? 12.176 2.842 1.127 1.00 94.40 16 A 1 ATOM 117 C CB . ILE A 1 16 ? 9.522 3.602 2.927 1.00 94.90 16 A 1 ATOM 118 C CG1 . ILE A 1 16 ? 8.713 4.825 3.380 1.00 92.48 16 A 1 ATOM 119 C CG2 . ILE A 1 16 ? 10.725 3.402 3.856 1.00 91.45 16 A 1 ATOM 120 C CD1 . ILE A 1 16 ? 7.954 4.590 4.674 1.00 85.25 16 A 1 ATOM 121 N N . ILE A 1 17 ? 10.410 1.502 0.715 1.00 95.10 17 A 1 ATOM 122 C CA . ILE A 1 17 ? 11.235 0.349 0.356 1.00 94.36 17 A 1 ATOM 123 C C . ILE A 1 17 ? 11.902 0.531 -1.007 1.00 94.41 17 A 1 ATOM 124 O O . ILE A 1 17 ? 13.068 0.181 -1.191 1.00 93.46 17 A 1 ATOM 125 C CB . ILE A 1 17 ? 10.388 -0.941 0.365 1.00 93.80 17 A 1 ATOM 126 C CG1 . ILE A 1 17 ? 9.823 -1.217 1.768 1.00 91.17 17 A 1 ATOM 127 C CG2 . ILE A 1 17 ? 11.219 -2.136 -0.108 1.00 88.74 17 A 1 ATOM 128 C CD1 . ILE A 1 17 ? 10.894 -1.481 2.822 1.00 82.11 17 A 1 ATOM 129 N N . TYR A 1 18 ? 11.147 1.057 -1.970 1.00 95.19 18 A 1 ATOM 130 C CA . TYR A 1 18 ? 11.652 1.209 -3.337 1.00 94.54 18 A 1 ATOM 131 C C . TYR A 1 18 ? 12.357 2.547 -3.572 1.00 94.61 18 A 1 ATOM 132 O O . TYR A 1 18 ? 13.107 2.689 -4.538 1.00 93.30 18 A 1 ATOM 133 C CB . TYR A 1 18 ? 10.499 1.037 -4.337 1.00 93.55 18 A 1 ATOM 134 C CG . TYR A 1 18 ? 10.162 -0.417 -4.592 1.00 89.70 18 A 1 ATOM 135 C CD1 . TYR A 1 18 ? 9.459 -1.164 -3.661 1.00 87.55 18 A 1 ATOM 136 C CD2 . TYR A 1 18 ? 10.562 -1.030 -5.777 1.00 87.38 18 A 1 ATOM 137 C CE1 . TYR A 1 18 ? 9.162 -2.502 -3.898 1.00 88.01 18 A 1 ATOM 138 C CE2 . TYR A 1 18 ? 10.262 -2.367 -6.022 1.00 87.65 18 A 1 ATOM 139 C CZ . TYR A 1 18 ? 9.562 -3.098 -5.078 1.00 87.48 18 A 1 ATOM 140 O OH . TYR A 1 18 ? 9.267 -4.417 -5.317 1.00 86.02 18 A 1 ATOM 141 N N . ALA A 1 19 ? 12.152 3.520 -2.716 1.00 92.91 19 A 1 ATOM 142 C CA . ALA A 1 19 ? 12.757 4.844 -2.882 1.00 91.12 19 A 1 ATOM 143 C C . ALA A 1 19 ? 14.028 4.953 -2.045 1.00 88.21 19 A 1 ATOM 144 O O . ALA A 1 19 ? 15.128 5.002 -2.625 1.00 84.70 19 A 1 ATOM 145 C CB . ALA A 1 19 ? 11.764 5.936 -2.497 1.00 87.14 19 A 1 ATOM 146 O OXT . ALA A 1 19 ? 13.915 5.036 -0.833 1.00 77.23 19 A 1 #