# 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_spkb42378 # _entry.id spkb42378 # 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" "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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)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" "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 GLY 2 1 n ILE 3 1 n LYS 4 1 n LEU 5 1 n ARG 6 1 n ARG 7 1 n LEU 8 1 n THR 9 1 n ALA 10 1 n GLY 11 1 n ILE 12 1 n CYS 13 1 n LEU 14 1 n ILE 15 1 n THR 16 1 n GLN 17 1 n LEU 18 1 n VAL 19 1 n PHE 20 1 n PRO 21 1 n MET 22 1 n ALA 23 1 n ALA 24 1 n ALA 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 @ 2025-07-07 11:48:07)" _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 91.07 _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 75.24 1 1 A GLY 2 2 91.19 1 2 A ILE 3 2 86.88 1 3 A LYS 4 2 85.33 1 4 A LEU 5 2 90.31 1 5 A ARG 6 2 82.81 1 6 A ARG 7 2 84.39 1 7 A LEU 8 2 92.24 1 8 A THR 9 2 93.96 1 9 A ALA 10 2 97.54 1 10 A GLY 11 2 97.21 1 11 A ILE 12 2 95.69 1 12 A CYS 13 2 96.51 1 13 A LEU 14 2 94.55 1 14 A ILE 15 2 95.95 1 15 A THR 16 2 95.39 1 16 A GLN 17 2 93.46 1 17 A LEU 18 2 94.53 1 18 A VAL 19 2 96.01 1 19 A PHE 20 2 93.04 1 20 A PRO 21 2 95.58 1 21 A MET 22 2 89.28 1 22 A ALA 23 2 94.91 1 23 A ALA 24 2 93.41 1 24 A ALA 25 2 86.79 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 GLY . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n LYS . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n ARG . 6 A 6 A 7 1 n ARG . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n THR . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n CYS . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ILE . 15 A 15 A 16 1 n THR . 16 A 16 A 17 1 n GLN . 17 A 17 A 18 1 n LEU . 18 A 18 A 19 1 n VAL . 19 A 19 A 20 1 n PHE . 20 A 20 A 21 1 n PRO . 21 A 21 A 22 1 n MET . 22 A 22 A 23 1 n ALA . 23 A 23 A 24 1 n ALA . 24 A 24 A 25 1 n ALA . 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 ? -4.603 21.307 14.070 1.00 82.36 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.569 20.256 13.959 1.00 83.92 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.869 19.404 12.735 1.00 85.04 1 A 1 ATOM 4 O O . MET A 1 1 ? -4.897 18.749 12.699 1.00 78.51 1 A 1 ATOM 5 C CB . MET A 1 1 ? -3.555 19.386 15.222 1.00 77.40 1 A 1 ATOM 6 C CG . MET A 1 1 ? -2.756 20.032 16.353 1.00 71.17 1 A 1 ATOM 7 S SD . MET A 1 1 ? -2.790 19.027 17.849 1.00 66.26 1 A 1 ATOM 8 C CE . MET A 1 1 ? -1.513 19.831 18.812 1.00 57.26 1 A 1 ATOM 9 N N . GLY A 1 2 ? -3.021 19.441 11.728 1.00 87.75 2 A 1 ATOM 10 C CA . GLY A 1 2 ? -3.179 18.641 10.516 1.00 92.01 2 A 1 ATOM 11 C C . GLY A 1 2 ? -1.857 17.961 10.191 1.00 93.75 2 A 1 ATOM 12 O O . GLY A 1 2 ? -0.901 18.635 9.830 1.00 91.25 2 A 1 ATOM 13 N N . ILE A 1 3 ? -1.800 16.652 10.333 1.00 91.09 3 A 1 ATOM 14 C CA . ILE A 1 3 ? -0.576 15.863 10.143 1.00 92.01 3 A 1 ATOM 15 C C . ILE A 1 3 ? -0.465 15.330 8.711 1.00 93.48 3 A 1 ATOM 16 O O . ILE A 1 3 ? 0.565 14.789 8.327 1.00 91.14 3 A 1 ATOM 17 C CB . ILE A 1 3 ? -0.461 14.719 11.177 1.00 89.53 3 A 1 ATOM 18 C CG1 . ILE A 1 3 ? -1.528 14.779 12.299 1.00 81.55 3 A 1 ATOM 19 C CG2 . ILE A 1 3 ? 0.943 14.747 11.790 1.00 81.33 3 A 1 ATOM 20 C CD1 . ILE A 1 3 ? -1.530 13.556 13.216 1.00 74.94 3 A 1 ATOM 21 N N . LYS A 1 4 ? -1.513 15.498 7.911 1.00 93.13 4 A 1 ATOM 22 C CA . LYS A 1 4 ? -1.556 15.039 6.506 1.00 93.74 4 A 1 ATOM 23 C C . LYS A 1 4 ? -1.019 13.607 6.338 1.00 94.27 4 A 1 ATOM 24 O O . LYS A 1 4 ? -0.244 13.326 5.427 1.00 93.49 4 A 1 ATOM 25 C CB . LYS A 1 4 ? -0.850 16.046 5.586 1.00 92.05 4 A 1 ATOM 26 C CG . LYS A 1 4 ? -1.614 17.369 5.447 1.00 82.86 4 A 1 ATOM 27 C CD . LYS A 1 4 ? -0.855 18.320 4.516 1.00 80.28 4 A 1 ATOM 28 C CE . LYS A 1 4 ? -1.631 19.619 4.337 1.00 71.70 4 A 1 ATOM 29 N NZ . LYS A 1 4 ? -0.847 20.629 3.564 1.00 66.43 4 A 1 ATOM 30 N N . LEU A 1 5 ? -1.464 12.699 7.188 1.00 94.97 5 A 1 ATOM 31 C CA . LEU A 1 5 ? -1.062 11.286 7.181 1.00 95.13 5 A 1 ATOM 32 C C . LEU A 1 5 ? -1.358 10.602 5.848 1.00 95.74 5 A 1 ATOM 33 O O . LEU A 1 5 ? -0.682 9.643 5.495 1.00 94.65 5 A 1 ATOM 34 C CB . LEU A 1 5 ? -1.801 10.563 8.315 1.00 93.88 5 A 1 ATOM 35 C CG . LEU A 1 5 ? -1.092 10.705 9.663 1.00 85.63 5 A 1 ATOM 36 C CD1 . LEU A 1 5 ? -2.098 10.610 10.807 1.00 82.15 5 A 1 ATOM 37 C CD2 . LEU A 1 5 ? -0.050 9.607 9.836 1.00 80.32 5 A 1 ATOM 38 N N . ARG A 1 6 ? -2.326 11.112 5.085 1.00 95.67 6 A 1 ATOM 39 C CA . ARG A 1 6 ? -2.741 10.525 3.802 1.00 95.65 6 A 1 ATOM 40 C C . ARG A 1 6 ? -1.578 10.360 2.826 1.00 96.24 6 A 1 ATOM 41 O O . ARG A 1 6 ? -1.537 9.381 2.091 1.00 95.21 6 A 1 ATOM 42 C CB . ARG A 1 6 ? -3.851 11.388 3.195 1.00 94.55 6 A 1 ATOM 43 C CG . ARG A 1 6 ? -4.671 10.578 2.192 1.00 85.61 6 A 1 ATOM 44 C CD . ARG A 1 6 ? -5.773 11.430 1.585 1.00 81.35 6 A 1 ATOM 45 N NE . ARG A 1 6 ? -6.622 10.621 0.687 1.00 72.99 6 A 1 ATOM 46 C CZ . ARG A 1 6 ? -7.467 11.101 -0.209 1.00 69.39 6 A 1 ATOM 47 N NH1 . ARG A 1 6 ? -7.630 12.379 -0.394 1.00 63.58 6 A 1 ATOM 48 N NH2 . ARG A 1 6 ? -8.172 10.280 -0.943 1.00 60.68 6 A 1 ATOM 49 N N . ARG A 1 7 ? -0.622 11.287 2.821 1.00 95.93 7 A 1 ATOM 50 C CA . ARG A 1 7 ? 0.538 11.211 1.921 1.00 96.16 7 A 1 ATOM 51 C C . ARG A 1 7 ? 1.509 10.119 2.362 1.00 96.58 7 A 1 ATOM 52 O O . ARG A 1 7 ? 2.052 9.412 1.520 1.00 95.30 7 A 1 ATOM 53 C CB . ARG A 1 7 ? 1.208 12.584 1.845 1.00 95.30 7 A 1 ATOM 54 C CG . ARG A 1 7 ? 2.101 12.680 0.606 1.00 87.76 7 A 1 ATOM 55 C CD . ARG A 1 7 ? 2.657 14.099 0.459 1.00 83.25 7 A 1 ATOM 56 N NE . ARG A 1 7 ? 3.537 14.206 -0.724 1.00 75.63 7 A 1 ATOM 57 C CZ . ARG A 1 7 ? 3.171 14.593 -1.941 1.00 72.55 7 A 1 ATOM 58 N NH1 . ARG A 1 7 ? 1.946 14.923 -2.229 1.00 65.60 7 A 1 ATOM 59 N NH2 . ARG A 1 7 ? 4.060 14.643 -2.900 1.00 64.26 7 A 1 ATOM 60 N N . LEU A 1 8 ? 1.684 9.949 3.668 1.00 96.40 8 A 1 ATOM 61 C CA . LEU A 1 8 ? 2.522 8.890 4.225 1.00 96.25 8 A 1 ATOM 62 C C . LEU A 1 8 ? 1.859 7.528 4.012 1.00 96.72 8 A 1 ATOM 63 O O . LEU A 1 8 ? 2.504 6.584 3.564 1.00 96.21 8 A 1 ATOM 64 C CB . LEU A 1 8 ? 2.759 9.161 5.715 1.00 95.95 8 A 1 ATOM 65 C CG . LEU A 1 8 ? 4.163 8.734 6.155 1.00 87.84 8 A 1 ATOM 66 C CD1 . LEU A 1 8 ? 5.117 9.929 6.122 1.00 84.08 8 A 1 ATOM 67 C CD2 . LEU A 1 8 ? 4.135 8.160 7.565 1.00 84.46 8 A 1 ATOM 68 N N . THR A 1 9 ? 0.559 7.439 4.276 1.00 97.18 9 A 1 ATOM 69 C CA . THR A 1 9 ? -0.226 6.214 4.102 1.00 97.00 9 A 1 ATOM 70 C C . THR A 1 9 ? -0.262 5.780 2.641 1.00 97.10 9 A 1 ATOM 71 O O . THR A 1 9 ? -0.198 4.586 2.371 1.00 96.41 9 A 1 ATOM 72 C CB . THR A 1 9 ? -1.656 6.422 4.618 1.00 96.15 9 A 1 ATOM 73 O OG1 . THR A 1 9 ? -1.623 6.959 5.921 1.00 88.10 9 A 1 ATOM 74 C CG2 . THR A 1 9 ? -2.439 5.119 4.701 1.00 85.77 9 A 1 ATOM 75 N N . ALA A 1 10 ? -0.321 6.707 1.694 1.00 97.97 10 A 1 ATOM 76 C CA . ALA A 1 10 ? -0.333 6.370 0.270 1.00 97.77 10 A 1 ATOM 77 C C . ALA A 1 10 ? 0.960 5.656 -0.154 1.00 97.75 10 A 1 ATOM 78 O O . ALA A 1 10 ? 0.902 4.669 -0.879 1.00 96.97 10 A 1 ATOM 79 C CB . ALA A 1 10 ? -0.553 7.648 -0.541 1.00 97.26 10 A 1 ATOM 80 N N . GLY A 1 11 ? 2.108 6.123 0.324 1.00 97.40 11 A 1 ATOM 81 C CA . GLY A 1 11 ? 3.389 5.476 0.027 1.00 97.08 11 A 1 ATOM 82 C C . GLY A 1 11 ? 3.493 4.091 0.659 1.00 97.44 11 A 1 ATOM 83 O O . GLY A 1 11 ? 3.881 3.137 -0.003 1.00 96.92 11 A 1 ATOM 84 N N . ILE A 1 12 ? 3.098 3.969 1.925 1.00 97.66 12 A 1 ATOM 85 C CA . ILE A 1 12 ? 3.120 2.688 2.642 1.00 97.53 12 A 1 ATOM 86 C C . ILE A 1 12 ? 2.117 1.714 2.021 1.00 97.68 12 A 1 ATOM 87 O O . ILE A 1 12 ? 2.433 0.538 1.842 1.00 97.31 12 A 1 ATOM 88 C CB . ILE A 1 12 ? 2.843 2.913 4.139 1.00 97.31 12 A 1 ATOM 89 C CG1 . ILE A 1 12 ? 3.961 3.771 4.768 1.00 94.78 12 A 1 ATOM 90 C CG2 . ILE A 1 12 ? 2.743 1.570 4.881 1.00 94.11 12 A 1 ATOM 91 C CD1 . ILE A 1 12 ? 3.614 4.299 6.157 1.00 89.15 12 A 1 ATOM 92 N N . CYS A 1 13 ? 0.933 2.189 1.646 1.00 97.89 13 A 1 ATOM 93 C CA . CYS A 1 13 ? -0.105 1.359 1.036 1.00 97.69 13 A 1 ATOM 94 C C . CYS A 1 13 ? 0.373 0.759 -0.293 1.00 97.64 13 A 1 ATOM 95 O O . CYS A 1 13 ? 0.102 -0.402 -0.570 1.00 97.08 13 A 1 ATOM 96 C CB . CYS A 1 13 ? -1.371 2.202 0.845 1.00 97.42 13 A 1 ATOM 97 S SG . CYS A 1 13 ? -2.805 1.138 0.573 1.00 91.35 13 A 1 ATOM 98 N N . LEU A 1 14 ? 1.121 1.507 -1.086 1.00 97.33 14 A 1 ATOM 99 C CA . LEU A 1 14 ? 1.695 1.000 -2.335 1.00 97.16 14 A 1 ATOM 100 C C . LEU A 1 14 ? 2.675 -0.142 -2.074 1.00 97.50 14 A 1 ATOM 101 O O . LEU A 1 14 ? 2.637 -1.152 -2.772 1.00 97.23 14 A 1 ATOM 102 C CB . LEU A 1 14 ? 2.393 2.147 -3.066 1.00 96.98 14 A 1 ATOM 103 C CG . LEU A 1 14 ? 1.433 2.997 -3.899 1.00 91.19 14 A 1 ATOM 104 C CD1 . LEU A 1 14 ? 2.088 4.326 -4.256 1.00 88.97 14 A 1 ATOM 105 C CD2 . LEU A 1 14 ? 1.059 2.276 -5.195 1.00 90.04 14 A 1 ATOM 106 N N . ILE A 1 15 ? 3.514 -0.007 -1.065 1.00 97.56 15 A 1 ATOM 107 C CA . ILE A 1 15 ? 4.467 -1.057 -0.692 1.00 97.20 15 A 1 ATOM 108 C C . ILE A 1 15 ? 3.711 -2.289 -0.195 1.00 97.34 15 A 1 ATOM 109 O O . ILE A 1 15 ? 3.989 -3.401 -0.637 1.00 96.94 15 A 1 ATOM 110 C CB . ILE A 1 15 ? 5.453 -0.533 0.366 1.00 96.98 15 A 1 ATOM 111 C CG1 . ILE A 1 15 ? 6.281 0.645 -0.194 1.00 95.37 15 A 1 ATOM 112 C CG2 . ILE A 1 15 ? 6.397 -1.665 0.816 1.00 94.91 15 A 1 ATOM 113 C CD1 . ILE A 1 15 ? 7.024 1.426 0.885 1.00 91.28 15 A 1 ATOM 114 N N . THR A 1 16 ? 2.725 -2.102 0.663 1.00 97.62 16 A 1 ATOM 115 C CA . THR A 1 16 ? 1.907 -3.201 1.189 1.00 97.26 16 A 1 ATOM 116 C C . THR A 1 16 ? 1.149 -3.912 0.067 1.00 97.37 16 A 1 ATOM 117 O O . THR A 1 16 ? 1.096 -5.138 0.046 1.00 96.62 16 A 1 ATOM 118 C CB . THR A 1 16 ? 0.916 -2.673 2.231 1.00 96.62 16 A 1 ATOM 119 O OG1 . THR A 1 16 ? 1.595 -1.906 3.198 1.00 92.04 16 A 1 ATOM 120 C CG2 . THR A 1 16 ? 0.215 -3.803 2.981 1.00 90.22 16 A 1 ATOM 121 N N . GLN A 1 17 ? 0.613 -3.175 -0.889 1.00 97.56 17 A 1 ATOM 122 C CA . GLN A 1 17 ? -0.082 -3.741 -2.048 1.00 97.23 17 A 1 ATOM 123 C C . GLN A 1 17 ? 0.871 -4.502 -2.970 1.00 97.44 17 A 1 ATOM 124 O O . GLN A 1 17 ? 0.428 -5.371 -3.707 1.00 96.22 17 A 1 ATOM 125 C CB . GLN A 1 17 ? -0.775 -2.625 -2.826 1.00 96.71 17 A 1 ATOM 126 C CG . GLN A 1 17 ? -2.064 -2.160 -2.143 1.00 93.32 17 A 1 ATOM 127 C CD . GLN A 1 17 ? -3.260 -2.352 -3.075 1.00 90.73 17 A 1 ATOM 128 O OE1 . GLN A 1 17 ? -3.670 -3.442 -3.396 1.00 86.51 17 A 1 ATOM 129 N NE2 . GLN A 1 17 ? -3.838 -1.267 -3.559 1.00 85.45 17 A 1 ATOM 130 N N . LEU A 1 18 ? 2.152 -4.199 -2.946 1.00 97.19 18 A 1 ATOM 131 C CA . LEU A 1 18 ? 3.148 -4.939 -3.715 1.00 96.89 18 A 1 ATOM 132 C C . LEU A 1 18 ? 3.533 -6.237 -3.006 1.00 97.23 18 A 1 ATOM 133 O O . LEU A 1 18 ? 3.711 -7.268 -3.650 1.00 96.36 18 A 1 ATOM 134 C CB . LEU A 1 18 ? 4.375 -4.046 -3.930 1.00 96.67 18 A 1 ATOM 135 C CG . LEU A 1 18 ? 5.082 -4.364 -5.247 1.00 92.73 18 A 1 ATOM 136 C CD1 . LEU A 1 18 ? 4.549 -3.465 -6.368 1.00 89.03 18 A 1 ATOM 137 C CD2 . LEU A 1 18 ? 6.580 -4.151 -5.113 1.00 90.15 18 A 1 ATOM 138 N N . VAL A 1 19 ? 3.637 -6.196 -1.683 1.00 97.55 19 A 1 ATOM 139 C CA . VAL A 1 19 ? 4.024 -7.352 -0.866 1.00 97.27 19 A 1 ATOM 140 C C . VAL A 1 19 ? 2.896 -8.380 -0.777 1.00 97.32 19 A 1 ATOM 141 O O . VAL A 1 19 ? 3.164 -9.579 -0.850 1.00 96.61 19 A 1 ATOM 142 C CB . VAL A 1 19 ? 4.465 -6.888 0.531 1.00 96.57 19 A 1 ATOM 143 C CG1 . VAL A 1 19 ? 4.746 -8.055 1.467 1.00 93.30 19 A 1 ATOM 144 C CG2 . VAL A 1 19 ? 5.739 -6.051 0.440 1.00 93.43 19 A 1 ATOM 145 N N . PHE A 1 20 ? 1.637 -7.936 -0.657 1.00 96.96 20 A 1 ATOM 146 C CA . PHE A 1 20 ? 0.486 -8.838 -0.557 1.00 96.70 20 A 1 ATOM 147 C C . PHE A 1 20 ? 0.354 -9.796 -1.749 1.00 96.98 20 A 1 ATOM 148 O O . PHE A 1 20 ? 0.269 -11.005 -1.517 1.00 96.28 20 A 1 ATOM 149 C CB . PHE A 1 20 ? -0.809 -8.042 -0.352 1.00 96.09 20 A 1 ATOM 150 C CG . PHE A 1 20 ? -1.240 -7.870 1.089 1.00 93.33 20 A 1 ATOM 151 C CD1 . PHE A 1 20 ? -1.097 -8.907 2.019 1.00 90.44 20 A 1 ATOM 152 C CD2 . PHE A 1 20 ? -1.857 -6.679 1.484 1.00 90.72 20 A 1 ATOM 153 C CE1 . PHE A 1 20 ? -1.547 -8.755 3.336 1.00 89.09 20 A 1 ATOM 154 C CE2 . PHE A 1 20 ? -2.312 -6.520 2.798 1.00 88.16 20 A 1 ATOM 155 C CZ . PHE A 1 20 ? -2.151 -7.559 3.725 1.00 88.71 20 A 1 ATOM 156 N N . PRO A 1 21 ? 0.352 -9.333 -3.012 1.00 96.71 21 A 1 ATOM 157 C CA . PRO A 1 21 ? 0.235 -10.247 -4.151 1.00 96.40 21 A 1 ATOM 158 C C . PRO A 1 21 ? 1.498 -11.072 -4.361 1.00 96.52 21 A 1 ATOM 159 O O . PRO A 1 21 ? 1.403 -12.208 -4.806 1.00 94.86 21 A 1 ATOM 160 C CB . PRO A 1 21 ? -0.053 -9.341 -5.348 1.00 95.18 21 A 1 ATOM 161 C CG . PRO A 1 21 ? 0.548 -8.020 -4.951 1.00 93.51 21 A 1 ATOM 162 C CD . PRO A 1 21 ? 0.346 -7.968 -3.445 1.00 95.91 21 A 1 ATOM 163 N N . MET A 1 22 ? 2.670 -10.555 -4.019 1.00 95.51 22 A 1 ATOM 164 C CA . MET A 1 22 ? 3.916 -11.325 -4.098 1.00 95.15 22 A 1 ATOM 165 C C . MET A 1 22 ? 3.929 -12.479 -3.096 1.00 95.60 22 A 1 ATOM 166 O O . MET A 1 22 ? 4.441 -13.545 -3.407 1.00 94.33 22 A 1 ATOM 167 C CB . MET A 1 22 ? 5.126 -10.423 -3.857 1.00 94.12 22 A 1 ATOM 168 C CG . MET A 1 22 ? 5.550 -9.721 -5.139 1.00 87.30 22 A 1 ATOM 169 S SD . MET A 1 22 ? 7.240 -9.113 -5.045 1.00 80.98 22 A 1 ATOM 170 C CE . MET A 1 22 ? 7.534 -8.748 -6.779 1.00 71.21 22 A 1 ATOM 171 N N . ALA A 1 23 ? 3.349 -12.287 -1.925 1.00 95.14 23 A 1 ATOM 172 C CA . ALA A 1 23 ? 3.250 -13.343 -0.919 1.00 95.15 23 A 1 ATOM 173 C C . ALA A 1 23 ? 2.157 -14.365 -1.253 1.00 95.60 23 A 1 ATOM 174 O O . ALA A 1 23 ? 2.215 -15.497 -0.780 1.00 94.48 23 A 1 ATOM 175 C CB . ALA A 1 23 ? 2.999 -12.700 0.444 1.00 94.16 23 A 1 ATOM 176 N N . ALA A 1 24 ? 1.170 -13.988 -2.058 1.00 94.70 24 A 1 ATOM 177 C CA . ALA A 1 24 ? 0.059 -14.846 -2.473 1.00 93.97 24 A 1 ATOM 178 C C . ALA A 1 24 ? 0.280 -15.486 -3.853 1.00 93.91 24 A 1 ATOM 179 O O . ALA A 1 24 ? -0.609 -16.169 -4.352 1.00 92.03 24 A 1 ATOM 180 C CB . ALA A 1 24 ? -1.232 -14.024 -2.435 1.00 92.45 24 A 1 ATOM 181 N N . ALA A 1 25 ? 1.434 -15.275 -4.471 1.00 93.03 25 A 1 ATOM 182 C CA . ALA A 1 25 ? 1.761 -15.832 -5.779 1.00 91.46 25 A 1 ATOM 183 C C . ALA A 1 25 ? 1.973 -17.347 -5.726 1.00 88.69 25 A 1 ATOM 184 O O . ALA A 1 25 ? 2.498 -17.850 -4.716 1.00 82.61 25 A 1 ATOM 185 C CB . ALA A 1 25 ? 2.981 -15.117 -6.350 1.00 87.75 25 A 1 ATOM 186 O OXT . ALA A 1 25 ? 1.628 -18.012 -6.719 1.00 77.19 25 A 1 #