# 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_spkb44027 # _entry.id spkb44027 # 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" "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[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" "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 ALA 2 1 n LYS 3 1 n ILE 4 1 n LEU 5 1 n LYS 6 1 n PHE 7 1 n VAL 8 1 n PHE 9 1 n ALA 10 1 n ILE 11 1 n ILE 12 1 n LEU 13 1 n PHE 14 1 n PHE 15 1 n SER 16 1 n LEU 17 1 n PHE 18 1 n LEU 19 1 n LEU 20 1 n SER 21 1 n MET 22 1 n GLU 23 1 n ALA 24 # _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 @ 2025-07-05 02:15:03)" _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 93.93 _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 85.13 1 1 A ALA 2 2 96.10 1 2 A LYS 3 2 90.35 1 3 A ILE 4 2 95.75 1 4 A LEU 5 2 94.38 1 5 A LYS 6 2 92.14 1 6 A PHE 7 2 95.78 1 7 A VAL 8 2 97.79 1 8 A PHE 9 2 95.27 1 9 A ALA 10 2 98.46 1 10 A ILE 11 2 97.14 1 11 A ILE 12 2 97.43 1 12 A LEU 13 2 95.85 1 13 A PHE 14 2 94.74 1 14 A PHE 15 2 94.51 1 15 A SER 16 2 96.84 1 16 A LEU 17 2 95.93 1 17 A PHE 18 2 95.78 1 18 A LEU 19 2 95.75 1 19 A LEU 20 2 94.77 1 20 A SER 21 2 95.44 1 21 A MET 22 2 91.34 1 22 A GLU 23 2 84.36 1 23 A ALA 24 2 84.59 1 24 # _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 ALA . 2 A 2 A 3 1 n LYS . 3 A 3 A 4 1 n ILE . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LYS . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n PHE . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n PHE . 14 A 14 A 15 1 n PHE . 15 A 15 A 16 1 n SER . 16 A 16 A 17 1 n LEU . 17 A 17 A 18 1 n PHE . 18 A 18 A 19 1 n LEU . 19 A 19 A 20 1 n LEU . 20 A 20 A 21 1 n SER . 21 A 21 A 22 1 n MET . 22 A 22 A 23 1 n GLU . 23 A 23 A 24 1 n ALA . 24 A 24 # _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 ? -0.495 -15.664 8.717 1.00 92.29 1 A 1 ATOM 2 C CA . MET A 1 1 ? 0.911 -16.018 8.451 1.00 93.71 1 A 1 ATOM 3 C C . MET A 1 1 ? 1.702 -14.764 8.096 1.00 94.18 1 A 1 ATOM 4 O O . MET A 1 1 ? 1.144 -13.821 7.540 1.00 92.20 1 A 1 ATOM 5 C CB . MET A 1 1 ? 1.002 -17.029 7.305 1.00 88.79 1 A 1 ATOM 6 C CG . MET A 1 1 ? 0.337 -18.352 7.662 1.00 78.79 1 A 1 ATOM 7 S SD . MET A 1 1 ? 0.409 -19.540 6.316 1.00 74.02 1 A 1 ATOM 8 C CE . MET A 1 1 ? -0.405 -20.932 7.084 1.00 67.05 1 A 1 ATOM 9 N N . ALA A 1 2 ? 3.000 -14.768 8.406 1.00 94.72 2 A 1 ATOM 10 C CA . ALA A 1 2 ? 3.849 -13.597 8.194 1.00 96.92 2 A 1 ATOM 11 C C . ALA A 1 2 ? 3.904 -13.174 6.725 1.00 97.43 2 A 1 ATOM 12 O O . ALA A 1 2 ? 3.840 -11.983 6.415 1.00 96.18 2 A 1 ATOM 13 C CB . ALA A 1 2 ? 5.254 -13.877 8.711 1.00 95.25 2 A 1 ATOM 14 N N . LYS A 1 3 ? 4.025 -14.141 5.816 1.00 97.38 3 A 1 ATOM 15 C CA . LYS A 1 3 ? 4.111 -13.833 4.391 1.00 97.44 3 A 1 ATOM 16 C C . LYS A 1 3 ? 2.838 -13.167 3.882 1.00 97.61 3 A 1 ATOM 17 O O . LYS A 1 3 ? 2.899 -12.255 3.053 1.00 96.67 3 A 1 ATOM 18 C CB . LYS A 1 3 ? 4.433 -15.099 3.592 1.00 96.54 3 A 1 ATOM 19 C CG . LYS A 1 3 ? 3.365 -16.181 3.693 1.00 89.20 3 A 1 ATOM 20 C CD . LYS A 1 3 ? 3.764 -17.407 2.882 1.00 86.21 3 A 1 ATOM 21 C CE . LYS A 1 3 ? 2.689 -18.477 2.945 1.00 79.18 3 A 1 ATOM 22 N NZ . LYS A 1 3 ? 3.085 -19.682 2.175 1.00 72.88 3 A 1 ATOM 23 N N . ILE A 1 4 ? 1.692 -13.593 4.389 1.00 97.55 4 A 1 ATOM 24 C CA . ILE A 1 4 ? 0.416 -13.010 3.989 1.00 97.83 4 A 1 ATOM 25 C C . ILE A 1 4 ? 0.312 -11.582 4.506 1.00 97.97 4 A 1 ATOM 26 O O . ILE A 1 4 ? -0.133 -10.679 3.792 1.00 97.54 4 A 1 ATOM 27 C CB . ILE A 1 4 ? -0.765 -13.851 4.505 1.00 97.67 4 A 1 ATOM 28 C CG1 . ILE A 1 4 ? -0.708 -15.258 3.897 1.00 95.20 4 A 1 ATOM 29 C CG2 . ILE A 1 4 ? -2.091 -13.173 4.163 1.00 93.79 4 A 1 ATOM 30 C CD1 . ILE A 1 4 ? -1.743 -16.205 4.478 1.00 88.42 4 A 1 ATOM 31 N N . LEU A 1 5 ? 0.726 -11.366 5.740 1.00 97.96 5 A 1 ATOM 32 C CA . LEU A 1 5 ? 0.694 -10.037 6.336 1.00 97.98 5 A 1 ATOM 33 C C . LEU A 1 5 ? 1.561 -9.068 5.544 1.00 98.05 5 A 1 ATOM 34 O O . LEU A 1 5 ? 1.161 -7.928 5.292 1.00 97.94 5 A 1 ATOM 35 C CB . LEU A 1 5 ? 1.165 -10.106 7.789 1.00 97.90 5 A 1 ATOM 36 C CG . LEU A 1 5 ? 1.095 -8.771 8.526 1.00 91.11 5 A 1 ATOM 37 C CD1 . LEU A 1 5 ? -0.335 -8.263 8.599 1.00 86.52 5 A 1 ATOM 38 C CD2 . LEU A 1 5 ? 1.681 -8.912 9.922 1.00 87.62 5 A 1 ATOM 39 N N . LYS A 1 6 ? 2.749 -9.507 5.137 1.00 98.30 6 A 1 ATOM 40 C CA . LYS A 1 6 ? 3.652 -8.673 4.347 1.00 98.35 6 A 1 ATOM 41 C C . LYS A 1 6 ? 3.027 -8.337 2.998 1.00 98.28 6 A 1 ATOM 42 O O . LYS A 1 6 ? 3.138 -7.206 2.521 1.00 98.06 6 A 1 ATOM 43 C CB . LYS A 1 6 ? 4.989 -9.380 4.144 1.00 98.23 6 A 1 ATOM 44 C CG . LYS A 1 6 ? 5.789 -9.511 5.430 1.00 93.28 6 A 1 ATOM 45 C CD . LYS A 1 6 ? 7.100 -10.237 5.186 1.00 88.32 6 A 1 ATOM 46 C CE . LYS A 1 6 ? 7.905 -10.352 6.469 1.00 82.25 6 A 1 ATOM 47 N NZ . LYS A 1 6 ? 9.174 -11.091 6.248 1.00 74.15 6 A 1 ATOM 48 N N . PHE A 1 7 ? 2.353 -9.307 2.402 1.00 98.15 7 A 1 ATOM 49 C CA . PHE A 1 7 ? 1.689 -9.110 1.119 1.00 98.22 7 A 1 ATOM 50 C C . PHE A 1 7 ? 0.587 -8.058 1.230 1.00 98.33 7 A 1 ATOM 51 O O . PHE A 1 7 ? 0.512 -7.136 0.414 1.00 98.04 7 A 1 ATOM 52 C CB . PHE A 1 7 ? 1.114 -10.443 0.636 1.00 98.06 7 A 1 ATOM 53 C CG . PHE A 1 7 ? 0.400 -10.340 -0.686 1.00 96.49 7 A 1 ATOM 54 C CD1 . PHE A 1 7 ? 1.111 -10.172 -1.862 1.00 93.81 7 A 1 ATOM 55 C CD2 . PHE A 1 7 ? -0.981 -10.414 -0.737 1.00 94.45 7 A 1 ATOM 56 C CE1 . PHE A 1 7 ? 0.457 -10.081 -3.080 1.00 92.79 7 A 1 ATOM 57 C CE2 . PHE A 1 7 ? -1.648 -10.318 -1.954 1.00 93.04 7 A 1 ATOM 58 C CZ . PHE A 1 7 ? -0.930 -10.153 -3.125 1.00 92.25 7 A 1 ATOM 59 N N . VAL A 1 8 ? -0.258 -8.192 2.247 1.00 98.28 8 A 1 ATOM 60 C CA . VAL A 1 8 ? -1.339 -7.236 2.471 1.00 98.40 8 A 1 ATOM 61 C C . VAL A 1 8 ? -0.775 -5.850 2.763 1.00 98.48 8 A 1 ATOM 62 O O . VAL A 1 8 ? -1.263 -4.846 2.240 1.00 98.30 8 A 1 ATOM 63 C CB . VAL A 1 8 ? -2.245 -7.698 3.621 1.00 98.27 8 A 1 ATOM 64 C CG1 . VAL A 1 8 ? -3.297 -6.646 3.942 1.00 96.67 8 A 1 ATOM 65 C CG2 . VAL A 1 8 ? -2.921 -9.011 3.261 1.00 96.10 8 A 1 ATOM 66 N N . PHE A 1 9 ? 0.252 -5.785 3.592 1.00 98.32 9 A 1 ATOM 67 C CA . PHE A 1 9 ? 0.885 -4.519 3.936 1.00 98.22 9 A 1 ATOM 68 C C . PHE A 1 9 ? 1.436 -3.833 2.691 1.00 98.27 9 A 1 ATOM 69 O O . PHE A 1 9 ? 1.296 -2.618 2.531 1.00 98.05 9 A 1 ATOM 70 C CB . PHE A 1 9 ? 2.006 -4.759 4.949 1.00 98.00 9 A 1 ATOM 71 C CG . PHE A 1 9 ? 2.707 -3.491 5.357 1.00 95.46 9 A 1 ATOM 72 C CD1 . PHE A 1 9 ? 2.123 -2.620 6.264 1.00 92.44 9 A 1 ATOM 73 C CD2 . PHE A 1 9 ? 3.938 -3.176 4.818 1.00 93.23 9 A 1 ATOM 74 C CE1 . PHE A 1 9 ? 2.761 -1.450 6.635 1.00 91.75 9 A 1 ATOM 75 C CE2 . PHE A 1 9 ? 4.584 -1.998 5.179 1.00 92.30 9 A 1 ATOM 76 C CZ . PHE A 1 9 ? 3.996 -1.134 6.088 1.00 91.96 9 A 1 ATOM 77 N N . ALA A 1 10 ? 2.049 -4.607 1.807 1.00 98.52 10 A 1 ATOM 78 C CA . ALA A 1 10 ? 2.606 -4.056 0.576 1.00 98.56 10 A 1 ATOM 79 C C . ALA A 1 10 ? 1.512 -3.447 -0.299 1.00 98.61 10 A 1 ATOM 80 O O . ALA A 1 10 ? 1.700 -2.375 -0.877 1.00 98.30 10 A 1 ATOM 81 C CB . ALA A 1 10 ? 3.351 -5.145 -0.189 1.00 98.30 10 A 1 ATOM 82 N N . ILE A 1 11 ? 0.368 -4.116 -0.387 1.00 98.39 11 A 1 ATOM 83 C CA . ILE A 1 11 ? -0.753 -3.616 -1.179 1.00 98.40 11 A 1 ATOM 84 C C . ILE A 1 11 ? -1.274 -2.306 -0.600 1.00 98.44 11 A 1 ATOM 85 O O . ILE A 1 11 ? -1.508 -1.341 -1.332 1.00 98.15 11 A 1 ATOM 86 C CB . ILE A 1 11 ? -1.885 -4.654 -1.246 1.00 98.23 11 A 1 ATOM 87 C CG1 . ILE A 1 11 ? -1.417 -5.894 -2.013 1.00 96.59 11 A 1 ATOM 88 C CG2 . ILE A 1 11 ? -3.121 -4.054 -1.913 1.00 95.93 11 A 1 ATOM 89 C CD1 . ILE A 1 11 ? -2.396 -7.049 -1.935 1.00 93.03 11 A 1 ATOM 90 N N . ILE A 1 12 ? -1.464 -2.267 0.706 1.00 98.45 12 A 1 ATOM 91 C CA . ILE A 1 12 ? -1.971 -1.068 1.369 1.00 98.39 12 A 1 ATOM 92 C C . ILE A 1 12 ? -1.009 0.098 1.170 1.00 98.34 12 A 1 ATOM 93 O O . ILE A 1 12 ? -1.429 1.215 0.851 1.00 98.15 12 A 1 ATOM 94 C CB . ILE A 1 12 ? -2.193 -1.327 2.869 1.00 98.40 12 A 1 ATOM 95 C CG1 . ILE A 1 12 ? -3.295 -2.375 3.063 1.00 97.36 12 A 1 ATOM 96 C CG2 . ILE A 1 12 ? -2.563 -0.027 3.585 1.00 96.82 12 A 1 ATOM 97 C CD1 . ILE A 1 12 ? -3.412 -2.865 4.490 1.00 93.52 12 A 1 ATOM 98 N N . LEU A 1 13 ? 0.271 -0.153 1.357 1.00 98.44 13 A 1 ATOM 99 C CA . LEU A 1 13 ? 1.281 0.888 1.207 1.00 98.31 13 A 1 ATOM 100 C C . LEU A 1 13 ? 1.311 1.409 -0.225 1.00 98.32 13 A 1 ATOM 101 O O . LEU A 1 13 ? 1.322 2.620 -0.456 1.00 98.19 13 A 1 ATOM 102 C CB . LEU A 1 13 ? 2.656 0.339 1.604 1.00 98.20 13 A 1 ATOM 103 C CG . LEU A 1 13 ? 3.783 1.371 1.549 1.00 93.70 13 A 1 ATOM 104 C CD1 . LEU A 1 13 ? 3.542 2.491 2.550 1.00 90.21 13 A 1 ATOM 105 C CD2 . LEU A 1 13 ? 5.118 0.701 1.822 1.00 91.44 13 A 1 ATOM 106 N N . PHE A 1 14 ? 1.318 0.510 -1.188 1.00 98.13 14 A 1 ATOM 107 C CA . PHE A 1 14 ? 1.333 0.883 -2.602 1.00 98.07 14 A 1 ATOM 108 C C . PHE A 1 14 ? 0.094 1.689 -2.967 1.00 98.13 14 A 1 ATOM 109 O O . PHE A 1 14 ? 0.189 2.720 -3.637 1.00 97.89 14 A 1 ATOM 110 C CB . PHE A 1 14 ? 1.422 -0.373 -3.464 1.00 97.88 14 A 1 ATOM 111 C CG . PHE A 1 14 ? 1.388 -0.069 -4.938 1.00 94.45 14 A 1 ATOM 112 C CD1 . PHE A 1 14 ? 2.508 0.439 -5.578 1.00 91.99 14 A 1 ATOM 113 C CD2 . PHE A 1 14 ? 0.231 -0.285 -5.670 1.00 92.48 14 A 1 ATOM 114 C CE1 . PHE A 1 14 ? 2.479 0.727 -6.933 1.00 90.64 14 A 1 ATOM 115 C CE2 . PHE A 1 14 ? 0.195 0.007 -7.030 1.00 90.96 14 A 1 ATOM 116 C CZ . PHE A 1 14 ? 1.320 0.512 -7.660 1.00 91.55 14 A 1 ATOM 117 N N . PHE A 1 15 ? -1.071 1.225 -2.527 1.00 98.15 15 A 1 ATOM 118 C CA . PHE A 1 15 ? -2.325 1.902 -2.822 1.00 98.03 15 A 1 ATOM 119 C C . PHE A 1 15 ? -2.354 3.297 -2.206 1.00 98.15 15 A 1 ATOM 120 O O . PHE A 1 15 ? -2.818 4.249 -2.834 1.00 97.85 15 A 1 ATOM 121 C CB . PHE A 1 15 ? -3.493 1.063 -2.308 1.00 97.77 15 A 1 ATOM 122 C CG . PHE A 1 15 ? -4.829 1.578 -2.761 1.00 94.21 15 A 1 ATOM 123 C CD1 . PHE A 1 15 ? -5.199 1.514 -4.094 1.00 91.27 15 A 1 ATOM 124 C CD2 . PHE A 1 15 ? -5.718 2.118 -1.841 1.00 92.33 15 A 1 ATOM 125 C CE1 . PHE A 1 15 ? -6.437 1.982 -4.509 1.00 90.52 15 A 1 ATOM 126 C CE2 . PHE A 1 15 ? -6.960 2.593 -2.250 1.00 90.45 15 A 1 ATOM 127 C CZ . PHE A 1 15 ? -7.319 2.524 -3.584 1.00 90.92 15 A 1 ATOM 128 N N . SER A 1 16 ? -1.849 3.422 -0.989 1.00 98.14 16 A 1 ATOM 129 C CA . SER A 1 16 ? -1.793 4.713 -0.317 1.00 98.06 16 A 1 ATOM 130 C C . SER A 1 16 ? -0.919 5.697 -1.092 1.00 98.18 16 A 1 ATOM 131 O O . SER A 1 16 ? -1.297 6.850 -1.295 1.00 97.64 16 A 1 ATOM 132 C CB . SER A 1 16 ? -1.255 4.546 1.100 1.00 97.70 16 A 1 ATOM 133 O OG . SER A 1 16 ? -1.249 5.789 1.765 1.00 91.30 16 A 1 ATOM 134 N N . LEU A 1 17 ? 0.244 5.239 -1.531 1.00 98.42 17 A 1 ATOM 135 C CA . LEU A 1 17 ? 1.150 6.083 -2.307 1.00 98.33 17 A 1 ATOM 136 C C . LEU A 1 17 ? 0.520 6.466 -3.642 1.00 98.39 17 A 1 ATOM 137 O O . LEU A 1 17 ? 0.681 7.594 -4.113 1.00 98.11 17 A 1 ATOM 138 C CB . LEU A 1 17 ? 2.472 5.349 -2.541 1.00 98.09 17 A 1 ATOM 139 C CG . LEU A 1 17 ? 3.299 5.138 -1.276 1.00 93.77 17 A 1 ATOM 140 C CD1 . LEU A 1 17 ? 4.493 4.242 -1.574 1.00 90.78 17 A 1 ATOM 141 C CD2 . LEU A 1 17 ? 3.775 6.472 -0.710 1.00 91.56 17 A 1 ATOM 142 N N . PHE A 1 18 ? -0.198 5.541 -4.248 1.00 98.18 18 A 1 ATOM 143 C CA . PHE A 1 18 ? -0.880 5.791 -5.511 1.00 98.05 18 A 1 ATOM 144 C C . PHE A 1 18 ? -1.909 6.907 -5.361 1.00 98.13 18 A 1 ATOM 145 O O . PHE A 1 18 ? -1.959 7.826 -6.181 1.00 97.80 18 A 1 ATOM 146 C CB . PHE A 1 18 ? -1.552 4.509 -5.997 1.00 97.77 18 A 1 ATOM 147 C CG . PHE A 1 18 ? -2.311 4.701 -7.284 1.00 96.19 18 A 1 ATOM 148 C CD1 . PHE A 1 18 ? -1.637 4.801 -8.492 1.00 93.42 18 A 1 ATOM 149 C CD2 . PHE A 1 18 ? -3.695 4.791 -7.273 1.00 94.00 18 A 1 ATOM 150 C CE1 . PHE A 1 18 ? -2.336 4.983 -9.673 1.00 92.93 18 A 1 ATOM 151 C CE2 . PHE A 1 18 ? -4.400 4.979 -8.457 1.00 93.47 18 A 1 ATOM 152 C CZ . PHE A 1 18 ? -3.718 5.073 -9.656 1.00 93.68 18 A 1 ATOM 153 N N . LEU A 1 19 ? -2.720 6.833 -4.310 1.00 98.17 19 A 1 ATOM 154 C CA . LEU A 1 19 ? -3.731 7.855 -4.059 1.00 98.08 19 A 1 ATOM 155 C C . LEU A 1 19 ? -3.080 9.206 -3.789 1.00 98.07 19 A 1 ATOM 156 O O . LEU A 1 19 ? -3.559 10.237 -4.261 1.00 97.67 19 A 1 ATOM 157 C CB . LEU A 1 19 ? -4.605 7.451 -2.869 1.00 97.82 19 A 1 ATOM 158 C CG . LEU A 1 19 ? -5.498 6.239 -3.127 1.00 94.19 19 A 1 ATOM 159 C CD1 . LEU A 1 19 ? -6.227 5.863 -1.845 1.00 91.01 19 A 1 ATOM 160 C CD2 . LEU A 1 19 ? -6.503 6.526 -4.238 1.00 90.97 19 A 1 ATOM 161 N N . LEU A 1 20 ? -1.991 9.202 -3.044 1.00 98.21 20 A 1 ATOM 162 C CA . LEU A 1 20 ? -1.266 10.433 -2.746 1.00 97.95 20 A 1 ATOM 163 C C . LEU A 1 20 ? -0.750 11.074 -4.029 1.00 98.01 20 A 1 ATOM 164 O O . LEU A 1 20 ? -0.834 12.291 -4.205 1.00 97.48 20 A 1 ATOM 165 C CB . LEU A 1 20 ? -0.106 10.130 -1.798 1.00 97.67 20 A 1 ATOM 166 C CG . LEU A 1 20 ? 0.680 11.365 -1.361 1.00 92.77 20 A 1 ATOM 167 C CD1 . LEU A 1 20 ? -0.198 12.318 -0.564 1.00 87.53 20 A 1 ATOM 168 C CD2 . LEU A 1 20 ? 1.888 10.950 -0.536 1.00 88.50 20 A 1 ATOM 169 N N . SER A 1 21 ? -0.225 10.259 -4.931 1.00 97.81 21 A 1 ATOM 170 C CA . SER A 1 21 ? 0.281 10.748 -6.210 1.00 97.54 21 A 1 ATOM 171 C C . SER A 1 21 ? -0.845 11.334 -7.056 1.00 97.19 21 A 1 ATOM 172 O O . SER A 1 21 ? -0.664 12.349 -7.729 1.00 95.71 21 A 1 ATOM 173 C CB . SER A 1 21 ? 0.969 9.617 -6.971 1.00 96.68 21 A 1 ATOM 174 O OG . SER A 1 21 ? 1.488 10.098 -8.194 1.00 87.68 21 A 1 ATOM 175 N N . MET A 1 22 ? -2.003 10.698 -7.019 1.00 97.39 22 A 1 ATOM 176 C CA . MET A 1 22 ? -3.160 11.157 -7.783 1.00 97.02 22 A 1 ATOM 177 C C . MET A 1 22 ? -3.669 12.502 -7.262 1.00 96.25 22 A 1 ATOM 178 O O . MET A 1 22 ? -4.089 13.357 -8.040 1.00 94.38 22 A 1 ATOM 179 C CB . MET A 1 22 ? -4.273 10.110 -7.717 1.00 96.29 22 A 1 ATOM 180 C CG . MET A 1 22 ? -5.480 10.471 -8.561 1.00 92.12 22 A 1 ATOM 181 S SD . MET A 1 22 ? -6.776 9.229 -8.511 1.00 84.36 22 A 1 ATOM 182 C CE . MET A 1 22 ? -7.327 9.430 -6.825 1.00 72.93 22 A 1 ATOM 183 N N . GLU A 1 23 ? -3.618 12.684 -5.948 1.00 95.08 23 A 1 ATOM 184 C CA . GLU A 1 23 ? -4.077 13.924 -5.325 1.00 93.72 23 A 1 ATOM 185 C C . GLU A 1 23 ? -3.068 15.056 -5.467 1.00 92.13 23 A 1 ATOM 186 O O . GLU A 1 23 ? -3.391 16.212 -5.183 1.00 87.01 23 A 1 ATOM 187 C CB . GLU A 1 23 ? -4.375 13.679 -3.841 1.00 91.17 23 A 1 ATOM 188 C CG . GLU A 1 23 ? -5.559 12.753 -3.609 1.00 81.85 23 A 1 ATOM 189 C CD . GLU A 1 23 ? -6.856 13.380 -4.097 1.00 76.11 23 A 1 ATOM 190 O OE1 . GLU A 1 23 ? -7.061 14.577 -3.860 1.00 70.33 23 A 1 ATOM 191 O OE2 . GLU A 1 23 ? -7.658 12.669 -4.721 1.00 71.83 23 A 1 ATOM 192 N N . ALA A 1 24 ? -1.866 14.738 -5.894 1.00 92.40 24 A 1 ATOM 193 C CA . ALA A 1 24 ? -0.815 15.735 -6.035 1.00 90.98 24 A 1 ATOM 194 C C . ALA A 1 24 ? -1.124 16.716 -7.175 1.00 85.31 24 A 1 ATOM 195 O O . ALA A 1 24 ? -1.782 16.334 -8.149 1.00 79.00 24 A 1 ATOM 196 C CB . ALA A 1 24 ? 0.531 15.057 -6.258 1.00 85.84 24 A 1 ATOM 197 O OXT . ALA A 1 24 ? -0.698 17.886 -7.081 1.00 74.03 24 A 1 #