# 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_spkb42874 # _entry.id spkb42874 # 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" "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" "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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)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" # _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 MET 2 1 n ALA 3 1 n ARG 4 1 n ILE 5 1 n PHE 6 1 n ILE 7 1 n LEU 8 1 n ALA 9 1 n LEU 10 1 n LEU 11 1 n GLY 12 1 n GLN 13 1 n LEU 14 1 n CYS 15 1 n PHE 16 1 n LEU 17 1 n PRO 18 1 n TYR 19 1 n LEU 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 @ 2025-07-03 13:42:15)" _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 90.92 _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 85.17 1 1 A MET 2 2 86.10 1 2 A ALA 3 2 95.10 1 3 A ARG 4 2 85.26 1 4 A ILE 5 2 94.17 1 5 A PHE 6 2 93.71 1 6 A ILE 7 2 95.39 1 7 A LEU 8 2 92.97 1 8 A ALA 9 2 96.60 1 9 A LEU 10 2 93.31 1 10 A LEU 11 2 94.08 1 11 A GLY 12 2 95.32 1 12 A GLN 13 2 90.78 1 13 A LEU 14 2 92.79 1 14 A CYS 15 2 94.48 1 15 A PHE 16 2 92.20 1 16 A LEU 17 2 91.82 1 17 A PRO 18 2 93.76 1 18 A TYR 19 2 89.99 1 19 A LEU 20 2 89.26 1 20 A ASP 21 2 82.58 1 21 A ALA 22 2 81.21 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 MET . 2 A 2 A 3 1 n ALA . 3 A 3 A 4 1 n ARG . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n ILE . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ALA . 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 GLN . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n CYS . 15 A 15 A 16 1 n PHE . 16 A 16 A 17 1 n LEU . 17 A 17 A 18 1 n PRO . 18 A 18 A 19 1 n TYR . 19 A 19 A 20 1 n LEU . 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 ? 4.204 -13.480 10.579 1.00 91.33 1 A 1 ATOM 2 C CA . MET A 1 1 ? 4.067 -12.395 11.570 1.00 92.64 1 A 1 ATOM 3 C C . MET A 1 1 ? 4.210 -11.032 10.896 1.00 93.83 1 A 1 ATOM 4 O O . MET A 1 1 ? 3.290 -10.221 10.925 1.00 91.51 1 A 1 ATOM 5 C CB . MET A 1 1 ? 5.115 -12.552 12.681 1.00 87.42 1 A 1 ATOM 6 C CG . MET A 1 1 ? 4.790 -11.714 13.912 1.00 79.38 1 A 1 ATOM 7 S SD . MET A 1 1 ? 5.896 -12.078 15.279 1.00 77.39 1 A 1 ATOM 8 C CE . MET A 1 1 ? 5.150 -11.087 16.564 1.00 67.84 1 A 1 ATOM 9 N N . MET A 1 2 ? 5.356 -10.780 10.293 1.00 93.31 2 A 1 ATOM 10 C CA . MET A 1 2 ? 5.603 -9.511 9.602 1.00 93.72 2 A 1 ATOM 11 C C . MET A 1 2 ? 5.268 -9.590 8.114 1.00 94.39 2 A 1 ATOM 12 O O . MET A 1 2 ? 5.071 -8.564 7.465 1.00 92.85 2 A 1 ATOM 13 C CB . MET A 1 2 ? 7.069 -9.090 9.781 1.00 90.25 2 A 1 ATOM 14 C CG . MET A 1 2 ? 8.056 -10.050 9.113 1.00 81.55 2 A 1 ATOM 15 S SD . MET A 1 2 ? 9.759 -9.499 9.289 1.00 76.37 2 A 1 ATOM 16 C CE . MET A 1 2 ? 10.600 -10.719 8.279 1.00 66.34 2 A 1 ATOM 17 N N . ALA A 1 3 ? 5.193 -10.795 7.587 1.00 94.00 3 A 1 ATOM 18 C CA . ALA A 1 3 ? 4.904 -10.997 6.168 1.00 95.70 3 A 1 ATOM 19 C C . ALA A 1 3 ? 3.531 -10.451 5.787 1.00 96.44 3 A 1 ATOM 20 O O . ALA A 1 3 ? 3.406 -9.629 4.885 1.00 95.09 3 A 1 ATOM 21 C CB . ALA A 1 3 ? 5.001 -12.479 5.824 1.00 94.26 3 A 1 ATOM 22 N N . ARG A 1 4 ? 2.494 -10.895 6.489 1.00 95.32 4 A 1 ATOM 23 C CA . ARG A 1 4 ? 1.129 -10.449 6.201 1.00 95.75 4 A 1 ATOM 24 C C . ARG A 1 4 ? 0.940 -8.976 6.549 1.00 96.39 4 A 1 ATOM 25 O O . ARG A 1 4 ? 0.226 -8.257 5.860 1.00 95.45 4 A 1 ATOM 26 C CB . ARG A 1 4 ? 0.121 -11.305 6.968 1.00 94.79 4 A 1 ATOM 27 C CG . ARG A 1 4 ? -0.040 -12.682 6.366 1.00 88.13 4 A 1 ATOM 28 C CD . ARG A 1 4 ? -1.316 -13.350 6.859 1.00 85.70 4 A 1 ATOM 29 N NE . ARG A 1 4 ? -1.154 -13.916 8.202 1.00 78.45 4 A 1 ATOM 30 C CZ . ARG A 1 4 ? -2.113 -14.578 8.840 1.00 74.60 4 A 1 ATOM 31 N NH1 . ARG A 1 4 ? -3.297 -14.750 8.286 1.00 67.07 4 A 1 ATOM 32 N NH2 . ARG A 1 4 ? -1.881 -15.077 10.039 1.00 66.18 4 A 1 ATOM 33 N N . ILE A 1 5 ? 1.575 -8.516 7.603 1.00 96.41 5 A 1 ATOM 34 C CA . ILE A 1 5 ? 1.479 -7.120 8.033 1.00 96.31 5 A 1 ATOM 35 C C . ILE A 1 5 ? 2.137 -6.197 7.010 1.00 96.72 5 A 1 ATOM 36 O O . ILE A 1 5 ? 1.607 -5.132 6.686 1.00 96.38 5 A 1 ATOM 37 C CB . ILE A 1 5 ? 2.133 -6.924 9.413 1.00 95.99 5 A 1 ATOM 38 C CG1 . ILE A 1 5 ? 1.432 -7.797 10.458 1.00 93.17 5 A 1 ATOM 39 C CG2 . ILE A 1 5 ? 2.072 -5.452 9.823 1.00 92.52 5 A 1 ATOM 40 C CD1 . ILE A 1 5 ? 2.153 -7.825 11.794 1.00 85.89 5 A 1 ATOM 41 N N . PHE A 1 6 ? 3.297 -6.600 6.501 1.00 97.08 6 A 1 ATOM 42 C CA . PHE A 1 6 ? 4.038 -5.806 5.521 1.00 96.96 6 A 1 ATOM 43 C C . PHE A 1 6 ? 3.259 -5.681 4.213 1.00 97.13 6 A 1 ATOM 44 O O . PHE A 1 6 ? 3.198 -4.609 3.613 1.00 96.97 6 A 1 ATOM 45 C CB . PHE A 1 6 ? 5.404 -6.446 5.267 1.00 96.91 6 A 1 ATOM 46 C CG . PHE A 1 6 ? 6.446 -5.454 4.822 1.00 94.75 6 A 1 ATOM 47 C CD1 . PHE A 1 6 ? 6.986 -4.550 5.726 1.00 90.63 6 A 1 ATOM 48 C CD2 . PHE A 1 6 ? 6.884 -5.434 3.509 1.00 91.08 6 A 1 ATOM 49 C CE1 . PHE A 1 6 ? 7.949 -3.633 5.322 1.00 89.59 6 A 1 ATOM 50 C CE2 . PHE A 1 6 ? 7.847 -4.517 3.097 1.00 89.58 6 A 1 ATOM 51 C CZ . PHE A 1 6 ? 8.381 -3.613 4.003 1.00 90.15 6 A 1 ATOM 52 N N . ILE A 1 7 ? 2.659 -6.778 3.776 1.00 97.16 7 A 1 ATOM 53 C CA . ILE A 1 7 ? 1.884 -6.792 2.535 1.00 96.88 7 A 1 ATOM 54 C C . ILE A 1 7 ? 0.629 -5.931 2.670 1.00 96.84 7 A 1 ATOM 55 O O . ILE A 1 7 ? 0.308 -5.138 1.784 1.00 96.61 7 A 1 ATOM 56 C CB . ILE A 1 7 ? 1.496 -8.238 2.155 1.00 97.00 7 A 1 ATOM 57 C CG1 . ILE A 1 7 ? 2.750 -9.075 1.881 1.00 95.42 7 A 1 ATOM 58 C CG2 . ILE A 1 7 ? 0.588 -8.240 0.924 1.00 94.47 7 A 1 ATOM 59 C CD1 . ILE A 1 7 ? 2.479 -10.563 1.814 1.00 88.74 7 A 1 ATOM 60 N N . LEU A 1 8 ? -0.082 -6.076 3.770 1.00 96.65 8 A 1 ATOM 61 C CA . LEU A 1 8 ? -1.304 -5.310 4.008 1.00 95.99 8 A 1 ATOM 62 C C . LEU A 1 8 ? -1.002 -3.822 4.164 1.00 96.19 8 A 1 ATOM 63 O O . LEU A 1 8 ? -1.771 -2.976 3.711 1.00 96.19 8 A 1 ATOM 64 C CB . LEU A 1 8 ? -2.005 -5.836 5.262 1.00 95.77 8 A 1 ATOM 65 C CG . LEU A 1 8 ? -2.643 -7.216 5.101 1.00 88.40 8 A 1 ATOM 66 C CD1 . LEU A 1 8 ? -3.051 -7.764 6.463 1.00 86.85 8 A 1 ATOM 67 C CD2 . LEU A 1 8 ? -3.856 -7.142 4.185 1.00 87.74 8 A 1 ATOM 68 N N . ALA A 1 9 ? 0.113 -3.497 4.792 1.00 96.79 9 A 1 ATOM 69 C CA . ALA A 1 9 ? 0.520 -2.109 5.002 1.00 96.58 9 A 1 ATOM 70 C C . ALA A 1 9 ? 0.802 -1.413 3.673 1.00 96.92 9 A 1 ATOM 71 O O . ALA A 1 9 ? 0.348 -0.292 3.444 1.00 96.35 9 A 1 ATOM 72 C CB . ALA A 1 9 ? 1.758 -2.057 5.893 1.00 96.37 9 A 1 ATOM 73 N N . LEU A 1 10 ? 1.547 -2.078 2.797 1.00 96.04 10 A 1 ATOM 74 C CA . LEU A 1 10 ? 1.891 -1.520 1.493 1.00 95.98 10 A 1 ATOM 75 C C . LEU A 1 10 ? 0.653 -1.384 0.614 1.00 96.22 10 A 1 ATOM 76 O O . LEU A 1 10 ? 0.512 -0.411 -0.130 1.00 96.15 10 A 1 ATOM 77 C CB . LEU A 1 10 ? 2.928 -2.414 0.801 1.00 96.12 10 A 1 ATOM 78 C CG . LEU A 1 10 ? 4.314 -2.394 1.442 1.00 90.81 10 A 1 ATOM 79 C CD1 . LEU A 1 10 ? 5.181 -3.504 0.857 1.00 87.20 10 A 1 ATOM 80 C CD2 . LEU A 1 10 ? 4.989 -1.044 1.229 1.00 87.97 10 A 1 ATOM 81 N N . LEU A 1 11 ? -0.246 -2.344 0.698 1.00 96.88 11 A 1 ATOM 82 C CA . LEU A 1 11 ? -1.482 -2.327 -0.081 1.00 96.27 11 A 1 ATOM 83 C C . LEU A 1 11 ? -2.358 -1.144 0.318 1.00 96.01 11 A 1 ATOM 84 O O . LEU A 1 11 ? -2.964 -0.493 -0.532 1.00 95.55 11 A 1 ATOM 85 C CB . LEU A 1 11 ? -2.248 -3.640 0.127 1.00 96.20 11 A 1 ATOM 86 C CG . LEU A 1 11 ? -3.435 -3.842 -0.819 1.00 92.79 11 A 1 ATOM 87 C CD1 . LEU A 1 11 ? -2.942 -4.066 -2.246 1.00 89.18 11 A 1 ATOM 88 C CD2 . LEU A 1 11 ? -4.276 -5.024 -0.367 1.00 89.79 11 A 1 ATOM 89 N N . GLY A 1 12 ? -2.429 -0.855 1.605 1.00 96.00 12 A 1 ATOM 90 C CA . GLY A 1 12 ? -3.220 0.263 2.106 1.00 95.44 12 A 1 ATOM 91 C C . GLY A 1 12 ? -2.641 1.602 1.701 1.00 95.54 12 A 1 ATOM 92 O O . GLY A 1 12 ? -3.373 2.522 1.333 1.00 94.30 12 A 1 ATOM 93 N N . GLN A 1 13 ? -1.322 1.724 1.747 1.00 95.97 13 A 1 ATOM 94 C CA . GLN A 1 13 ? -0.642 2.965 1.373 1.00 95.98 13 A 1 ATOM 95 C C . GLN A 1 13 ? -0.802 3.252 -0.117 1.00 96.43 13 A 1 ATOM 96 O O . GLN A 1 13 ? -0.928 4.409 -0.520 1.00 94.57 13 A 1 ATOM 97 C CB . GLN A 1 13 ? 0.843 2.871 1.721 1.00 95.03 13 A 1 ATOM 98 C CG . GLN A 1 13 ? 1.100 2.939 3.217 1.00 89.77 13 A 1 ATOM 99 C CD . GLN A 1 13 ? 2.577 2.851 3.549 1.00 87.13 13 A 1 ATOM 100 O OE1 . GLN A 1 13 ? 3.343 2.200 2.845 1.00 82.21 13 A 1 ATOM 101 N NE2 . GLN A 1 13 ? 3.002 3.499 4.620 1.00 79.92 13 A 1 ATOM 102 N N . LEU A 1 14 ? -0.814 2.218 -0.932 1.00 95.31 14 A 1 ATOM 103 C CA . LEU A 1 14 ? -0.981 2.361 -2.376 1.00 95.04 14 A 1 ATOM 104 C C . LEU A 1 14 ? -2.346 2.944 -2.722 1.00 95.58 14 A 1 ATOM 105 O O . LEU A 1 14 ? -2.501 3.609 -3.747 1.00 94.63 14 A 1 ATOM 106 C CB . LEU A 1 14 ? -0.809 0.999 -3.052 1.00 94.86 14 A 1 ATOM 107 C CG . LEU A 1 14 ? -0.723 1.057 -4.572 1.00 92.43 14 A 1 ATOM 108 C CD1 . LEU A 1 14 ? 0.589 1.700 -5.007 1.00 87.03 14 A 1 ATOM 109 C CD2 . LEU A 1 14 ? -0.836 -0.340 -5.155 1.00 87.42 14 A 1 ATOM 110 N N . CYS A 1 15 ? -3.340 2.717 -1.877 1.00 95.67 15 A 1 ATOM 111 C CA . CYS A 1 15 ? -4.695 3.222 -2.092 1.00 95.48 15 A 1 ATOM 112 C C . CYS A 1 15 ? -4.951 4.514 -1.309 1.00 95.73 15 A 1 ATOM 113 O O . CYS A 1 15 ? -6.050 5.066 -1.346 1.00 94.19 15 A 1 ATOM 114 C CB . CYS A 1 15 ? -5.717 2.152 -1.692 1.00 94.54 15 A 1 ATOM 115 S SG . CYS A 1 15 ? -7.364 2.502 -2.314 1.00 91.30 15 A 1 ATOM 116 N N . PHE A 1 16 ? -3.942 4.998 -0.600 1.00 95.59 16 A 1 ATOM 117 C CA . PHE A 1 16 ? -4.075 6.202 0.219 1.00 95.39 16 A 1 ATOM 118 C C . PHE A 1 16 ? -3.220 7.349 -0.318 1.00 95.99 16 A 1 ATOM 119 O O . PHE A 1 16 ? -3.696 8.480 -0.434 1.00 95.18 16 A 1 ATOM 120 C CB . PHE A 1 16 ? -3.676 5.896 1.663 1.00 94.43 16 A 1 ATOM 121 C CG . PHE A 1 16 ? -3.959 7.039 2.607 1.00 92.35 16 A 1 ATOM 122 C CD1 . PHE A 1 16 ? -5.240 7.237 3.103 1.00 89.22 16 A 1 ATOM 123 C CD2 . PHE A 1 16 ? -2.951 7.906 2.988 1.00 89.96 16 A 1 ATOM 124 C CE1 . PHE A 1 16 ? -5.514 8.283 3.966 1.00 88.83 16 A 1 ATOM 125 C CE2 . PHE A 1 16 ? -3.216 8.965 3.853 1.00 88.51 16 A 1 ATOM 126 C CZ . PHE A 1 16 ? -4.499 9.151 4.341 1.00 88.78 16 A 1 ATOM 127 N N . LEU A 1 17 ? -1.965 7.059 -0.639 1.00 95.49 17 A 1 ATOM 128 C CA . LEU A 1 17 ? -1.043 8.068 -1.157 1.00 95.16 17 A 1 ATOM 129 C C . LEU A 1 17 ? -1.552 8.721 -2.445 1.00 95.63 17 A 1 ATOM 130 O O . LEU A 1 17 ? -1.669 9.946 -2.502 1.00 95.04 17 A 1 ATOM 131 C CB . LEU A 1 17 ? 0.337 7.446 -1.385 1.00 94.49 17 A 1 ATOM 132 C CG . LEU A 1 17 ? 1.213 7.402 -0.141 1.00 89.53 17 A 1 ATOM 133 C CD1 . LEU A 1 17 ? 2.319 6.368 -0.303 1.00 85.15 17 A 1 ATOM 134 C CD2 . LEU A 1 17 ? 1.812 8.772 0.126 1.00 84.11 17 A 1 ATOM 135 N N . PRO A 1 18 ? -1.855 7.947 -3.492 1.00 94.73 18 A 1 ATOM 136 C CA . PRO A 1 18 ? -2.330 8.521 -4.761 1.00 94.47 18 A 1 ATOM 137 C C . PRO A 1 18 ? -3.683 9.207 -4.633 1.00 94.98 18 A 1 ATOM 138 O O . PRO A 1 18 ? -3.986 10.132 -5.380 1.00 93.07 18 A 1 ATOM 139 C CB . PRO A 1 18 ? -2.418 7.314 -5.699 1.00 92.96 18 A 1 ATOM 140 C CG . PRO A 1 18 ? -2.571 6.146 -4.797 1.00 91.95 18 A 1 ATOM 141 C CD . PRO A 1 18 ? -1.795 6.489 -3.552 1.00 94.13 18 A 1 ATOM 142 N N . TYR A 1 19 ? -4.495 8.778 -3.695 1.00 95.39 19 A 1 ATOM 143 C CA . TYR A 1 19 ? -5.818 9.364 -3.491 1.00 95.36 19 A 1 ATOM 144 C C . TYR A 1 19 ? -5.730 10.705 -2.764 1.00 95.31 19 A 1 ATOM 145 O O . TYR A 1 19 ? -6.522 11.610 -3.031 1.00 93.57 19 A 1 ATOM 146 C CB . TYR A 1 19 ? -6.702 8.401 -2.692 1.00 94.67 19 A 1 ATOM 147 C CG . TYR A 1 19 ? -7.533 7.489 -3.566 1.00 91.20 19 A 1 ATOM 148 C CD1 . TYR A 1 19 ? -6.944 6.461 -4.286 1.00 86.54 19 A 1 ATOM 149 C CD2 . TYR A 1 19 ? -8.911 7.667 -3.664 1.00 86.08 19 A 1 ATOM 150 C CE1 . TYR A 1 19 ? -7.702 5.630 -5.092 1.00 85.76 19 A 1 ATOM 151 C CE2 . TYR A 1 19 ? -9.680 6.834 -4.466 1.00 86.04 19 A 1 ATOM 152 C CZ . TYR A 1 19 ? -9.070 5.818 -5.177 1.00 86.00 19 A 1 ATOM 153 O OH . TYR A 1 19 ? -9.824 4.994 -5.973 1.00 83.92 19 A 1 ATOM 154 N N . LEU A 1 20 ? -4.770 10.845 -1.849 1.00 93.96 20 A 1 ATOM 155 C CA . LEU A 1 20 ? -4.605 12.066 -1.067 1.00 92.90 20 A 1 ATOM 156 C C . LEU A 1 20 ? -3.568 13.008 -1.675 1.00 92.93 20 A 1 ATOM 157 O O . LEU A 1 20 ? -3.679 14.226 -1.538 1.00 91.39 20 A 1 ATOM 158 C CB . LEU A 1 20 ? -4.213 11.722 0.378 1.00 92.13 20 A 1 ATOM 159 C CG . LEU A 1 20 ? -5.378 11.430 1.326 1.00 88.63 20 A 1 ATOM 160 C CD1 . LEU A 1 20 ? -6.235 12.676 1.493 1.00 81.63 20 A 1 ATOM 161 C CD2 . LEU A 1 20 ? -6.226 10.278 0.819 1.00 80.53 20 A 1 ATOM 162 N N . ASP A 1 21 ? -2.561 12.446 -2.332 1.00 88.55 21 A 1 ATOM 163 C CA . ASP A 1 21 ? -1.483 13.251 -2.916 1.00 87.35 21 A 1 ATOM 164 C C . ASP A 1 21 ? -1.733 13.571 -4.388 1.00 87.17 21 A 1 ATOM 165 O O . ASP A 1 21 ? -1.471 14.685 -4.848 1.00 83.82 21 A 1 ATOM 166 C CB . ASP A 1 21 ? -0.149 12.516 -2.766 1.00 84.89 21 A 1 ATOM 167 C CG . ASP A 1 21 ? 1.011 13.476 -2.621 1.00 78.68 21 A 1 ATOM 168 O OD1 . ASP A 1 21 ? 1.156 14.362 -3.475 1.00 74.76 21 A 1 ATOM 169 O OD2 . ASP A 1 21 ? 1.775 13.339 -1.648 1.00 75.44 21 A 1 ATOM 170 N N . ALA A 1 22 ? -2.239 12.609 -5.129 1.00 87.75 22 A 1 ATOM 171 C CA . ALA A 1 22 ? -2.487 12.761 -6.569 1.00 86.47 22 A 1 ATOM 172 C C . ALA A 1 22 ? -3.913 12.345 -6.925 1.00 82.59 22 A 1 ATOM 173 O O . ALA A 1 22 ? -4.104 11.342 -7.630 1.00 77.21 22 A 1 ATOM 174 C CB . ALA A 1 22 ? -1.477 11.948 -7.355 1.00 80.99 22 A 1 ATOM 175 O OXT . ALA A 1 22 ? -4.858 13.043 -6.512 1.00 72.23 22 A 1 #