# 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_spkb36179 # _entry.id spkb36179 # 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" "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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "L-PEPTIDE LINKING" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N ? "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 VAL 2 1 n GLY 3 1 n TRP 4 1 n GLY 5 1 n VAL 6 1 n LEU 7 1 n ILE 8 1 n LEU 9 1 n LEU 10 1 n MET 11 1 n VAL 12 1 n LEU 13 1 n TRP 14 1 n LEU 15 1 n PRO 16 1 n ARG 17 1 n GLN 18 1 n ALA 19 1 n TYR 20 1 n ALA 21 # _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 10:21:34)" _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 91.57 _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 75.70 1 1 A VAL 2 2 85.14 1 2 A GLY 3 2 95.97 1 3 A TRP 4 2 90.18 1 4 A GLY 5 2 97.49 1 5 A VAL 6 2 96.19 1 6 A LEU 7 2 94.38 1 7 A ILE 8 2 95.45 1 8 A LEU 9 2 95.05 1 9 A LEU 10 2 94.18 1 10 A MET 11 2 92.61 1 11 A VAL 12 2 96.65 1 12 A LEU 13 2 95.88 1 13 A TRP 14 2 93.36 1 14 A LEU 15 2 94.74 1 15 A PRO 16 2 96.12 1 16 A ARG 17 2 87.68 1 17 A GLN 18 2 88.51 1 18 A ALA 19 2 94.09 1 19 A TYR 20 2 87.01 1 20 A ALA 21 2 86.02 1 21 # _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 VAL . 2 A 2 A 3 1 n GLY . 3 A 3 A 4 1 n TRP . 4 A 4 A 5 1 n GLY . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n MET . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n TRP . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n PRO . 16 A 16 A 17 1 n ARG . 17 A 17 A 18 1 n GLN . 18 A 18 A 19 1 n ALA . 19 A 19 A 20 1 n TYR . 20 A 20 A 21 1 n ALA . 21 A 21 # _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 ? -5.283 18.541 6.885 1.00 81.37 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.704 17.203 7.149 1.00 83.43 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.274 16.518 5.845 1.00 84.29 1 A 1 ATOM 4 O O . MET A 1 1 ? -4.593 15.358 5.618 1.00 80.09 1 A 1 ATOM 5 C CB . MET A 1 1 ? -5.717 16.335 7.906 1.00 76.19 1 A 1 ATOM 6 C CG . MET A 1 1 ? -5.984 16.843 9.316 1.00 71.25 1 A 1 ATOM 7 S SD . MET A 1 1 ? -7.223 15.824 10.143 1.00 67.75 1 A 1 ATOM 8 C CE . MET A 1 1 ? -7.137 16.498 11.799 1.00 61.20 1 A 1 ATOM 9 N N . VAL A 1 2 ? -3.578 17.232 4.977 1.00 85.41 2 A 1 ATOM 10 C CA . VAL A 1 2 ? -3.228 16.732 3.632 1.00 89.98 2 A 1 ATOM 11 C C . VAL A 1 2 ? -2.101 15.695 3.696 1.00 92.95 2 A 1 ATOM 12 O O . VAL A 1 2 ? -2.084 14.746 2.915 1.00 90.68 2 A 1 ATOM 13 C CB . VAL A 1 2 ? -2.860 17.911 2.712 1.00 84.95 2 A 1 ATOM 14 C CG1 . VAL A 1 2 ? -2.616 17.451 1.280 1.00 75.01 2 A 1 ATOM 15 C CG2 . VAL A 1 2 ? -3.963 18.970 2.687 1.00 77.02 2 A 1 ATOM 16 N N . GLY A 1 3 ? -1.204 15.808 4.661 1.00 94.96 3 A 1 ATOM 17 C CA . GLY A 1 3 ? -0.067 14.889 4.822 1.00 95.88 3 A 1 ATOM 18 C C . GLY A 1 3 ? -0.472 13.455 5.165 1.00 96.81 3 A 1 ATOM 19 O O . GLY A 1 3 ? 0.203 12.513 4.760 1.00 96.25 3 A 1 ATOM 20 N N . TRP A 1 4 ? -1.594 13.269 5.862 1.00 95.61 4 A 1 ATOM 21 C CA . TRP A 1 4 ? -2.101 11.941 6.228 1.00 95.74 4 A 1 ATOM 22 C C . TRP A 1 4 ? -2.588 11.159 5.011 1.00 96.71 4 A 1 ATOM 23 O O . TRP A 1 4 ? -2.413 9.943 4.953 1.00 96.27 4 A 1 ATOM 24 C CB . TRP A 1 4 ? -3.215 12.104 7.258 1.00 94.47 4 A 1 ATOM 25 C CG . TRP A 1 4 ? -2.715 12.579 8.585 1.00 91.93 4 A 1 ATOM 26 C CD1 . TRP A 1 4 ? -2.624 13.865 8.989 1.00 87.71 4 A 1 ATOM 27 C CD2 . TRP A 1 4 ? -2.208 11.767 9.688 1.00 89.19 4 A 1 ATOM 28 N NE1 . TRP A 1 4 ? -2.091 13.908 10.275 1.00 87.14 4 A 1 ATOM 29 C CE2 . TRP A 1 4 ? -1.824 12.638 10.737 1.00 87.92 4 A 1 ATOM 30 C CE3 . TRP A 1 4 ? -2.050 10.381 9.881 1.00 85.59 4 A 1 ATOM 31 C CZ2 . TRP A 1 4 ? -1.293 12.156 11.947 1.00 85.77 4 A 1 ATOM 32 C CZ3 . TRP A 1 4 ? -1.521 9.903 11.091 1.00 84.15 4 A 1 ATOM 33 C CH2 . TRP A 1 4 ? -1.148 10.782 12.111 1.00 84.32 4 A 1 ATOM 34 N N . GLY A 1 5 ? -3.155 11.822 4.003 1.00 97.15 5 A 1 ATOM 35 C CA . GLY A 1 5 ? -3.580 11.183 2.755 1.00 97.34 5 A 1 ATOM 36 C C . GLY A 1 5 ? -2.409 10.545 2.008 1.00 97.86 5 A 1 ATOM 37 O O . GLY A 1 5 ? -2.538 9.436 1.495 1.00 97.59 5 A 1 ATOM 38 N N . VAL A 1 6 ? -1.254 11.189 2.006 1.00 97.40 6 A 1 ATOM 39 C CA . VAL A 1 6 ? -0.031 10.659 1.386 1.00 97.41 6 A 1 ATOM 40 C C . VAL A 1 6 ? 0.471 9.429 2.137 1.00 97.65 6 A 1 ATOM 41 O O . VAL A 1 6 ? 0.855 8.445 1.509 1.00 97.20 6 A 1 ATOM 42 C CB . VAL A 1 6 ? 1.057 11.742 1.320 1.00 96.77 6 A 1 ATOM 43 C CG1 . VAL A 1 6 ? 2.341 11.214 0.690 1.00 93.66 6 A 1 ATOM 44 C CG2 . VAL A 1 6 ? 0.580 12.936 0.499 1.00 93.26 6 A 1 ATOM 45 N N . LEU A 1 7 ? 0.420 9.442 3.464 1.00 97.45 7 A 1 ATOM 46 C CA . LEU A 1 7 ? 0.814 8.307 4.301 1.00 97.40 7 A 1 ATOM 47 C C . LEU A 1 7 ? -0.059 7.080 4.039 1.00 97.63 7 A 1 ATOM 48 O O . LEU A 1 7 ? 0.457 5.973 3.894 1.00 97.62 7 A 1 ATOM 49 C CB . LEU A 1 7 ? 0.741 8.733 5.773 1.00 97.18 7 A 1 ATOM 50 C CG . LEU A 1 7 ? 2.128 8.892 6.401 1.00 90.87 7 A 1 ATOM 51 C CD1 . LEU A 1 7 ? 2.079 9.845 7.583 1.00 88.26 7 A 1 ATOM 52 C CD2 . LEU A 1 7 ? 2.651 7.544 6.874 1.00 88.63 7 A 1 ATOM 53 N N . ILE A 1 8 ? -1.369 7.268 3.920 1.00 97.15 8 A 1 ATOM 54 C CA . ILE A 1 8 ? -2.318 6.195 3.617 1.00 97.01 8 A 1 ATOM 55 C C . ILE A 1 8 ? -2.043 5.623 2.227 1.00 97.21 8 A 1 ATOM 56 O O . ILE A 1 8 ? -1.980 4.405 2.072 1.00 97.01 8 A 1 ATOM 57 C CB . ILE A 1 8 ? -3.761 6.706 3.755 1.00 96.82 8 A 1 ATOM 58 C CG1 . ILE A 1 8 ? -4.071 7.021 5.234 1.00 95.02 8 A 1 ATOM 59 C CG2 . ILE A 1 8 ? -4.763 5.660 3.230 1.00 94.13 8 A 1 ATOM 60 C CD1 . ILE A 1 8 ? -5.330 7.857 5.424 1.00 89.22 8 A 1 ATOM 61 N N . LEU A 1 9 ? -1.838 6.457 1.223 1.00 97.35 9 A 1 ATOM 62 C CA . LEU A 1 9 ? -1.502 6.003 -0.130 1.00 97.22 9 A 1 ATOM 63 C C . LEU A 1 9 ? -0.221 5.169 -0.147 1.00 97.37 9 A 1 ATOM 64 O O . LEU A 1 9 ? -0.171 4.129 -0.805 1.00 97.29 9 A 1 ATOM 65 C CB . LEU A 1 9 ? -1.348 7.222 -1.047 1.00 97.17 9 A 1 ATOM 66 C CG . LEU A 1 9 ? -2.682 7.725 -1.605 1.00 93.02 9 A 1 ATOM 67 C CD1 . LEU A 1 9 ? -2.522 9.139 -2.156 1.00 90.31 9 A 1 ATOM 68 C CD2 . LEU A 1 9 ? -3.171 6.819 -2.733 1.00 90.65 9 A 1 ATOM 69 N N . LEU A 1 10 ? 0.786 5.579 0.600 1.00 96.93 10 A 1 ATOM 70 C CA . LEU A 1 10 ? 2.054 4.861 0.697 1.00 96.64 10 A 1 ATOM 71 C C . LEU A 1 10 ? 1.862 3.485 1.339 1.00 96.92 10 A 1 ATOM 72 O O . LEU A 1 10 ? 2.388 2.493 0.836 1.00 96.83 10 A 1 ATOM 73 C CB . LEU A 1 10 ? 3.040 5.743 1.474 1.00 96.52 10 A 1 ATOM 74 C CG . LEU A 1 10 ? 4.433 5.762 0.845 1.00 91.49 10 A 1 ATOM 75 C CD1 . LEU A 1 10 ? 5.107 7.110 1.098 1.00 88.68 10 A 1 ATOM 76 C CD2 . LEU A 1 10 ? 5.312 4.662 1.410 1.00 89.42 10 A 1 ATOM 77 N N . MET A 1 11 ? 1.058 3.383 2.392 1.00 96.59 11 A 1 ATOM 78 C CA . MET A 1 11 ? 0.715 2.100 3.021 1.00 96.31 11 A 1 ATOM 79 C C . MET A 1 11 ? -0.084 1.197 2.083 1.00 96.76 11 A 1 ATOM 80 O O . MET A 1 11 ? 0.199 0.006 1.991 1.00 96.59 11 A 1 ATOM 81 C CB . MET A 1 11 ? -0.076 2.337 4.306 1.00 96.19 11 A 1 ATOM 82 C CG . MET A 1 11 ? 0.836 2.792 5.442 1.00 92.97 11 A 1 ATOM 83 S SD . MET A 1 11 ? -0.036 2.862 7.022 1.00 86.04 11 A 1 ATOM 84 C CE . MET A 1 11 ? 1.334 3.246 8.114 1.00 79.44 11 A 1 ATOM 85 N N . VAL A 1 12 ? -1.052 1.744 1.354 1.00 97.43 12 A 1 ATOM 86 C CA . VAL A 1 12 ? -1.881 0.989 0.402 1.00 97.33 12 A 1 ATOM 87 C C . VAL A 1 12 ? -1.036 0.413 -0.735 1.00 97.38 12 A 1 ATOM 88 O O . VAL A 1 12 ? -1.324 -0.683 -1.210 1.00 96.80 12 A 1 ATOM 89 C CB . VAL A 1 12 ? -3.012 1.878 -0.143 1.00 97.02 12 A 1 ATOM 90 C CG1 . VAL A 1 12 ? -3.762 1.243 -1.312 1.00 95.41 12 A 1 ATOM 91 C CG2 . VAL A 1 12 ? -4.038 2.156 0.954 1.00 95.17 12 A 1 ATOM 92 N N . LEU A 1 13 ? 0.018 1.095 -1.157 1.00 97.37 13 A 1 ATOM 93 C CA . LEU A 1 13 ? 0.936 0.585 -2.177 1.00 97.04 13 A 1 ATOM 94 C C . LEU A 1 13 ? 1.914 -0.446 -1.609 1.00 97.21 13 A 1 ATOM 95 O O . LEU A 1 13 ? 2.350 -1.342 -2.333 1.00 96.73 13 A 1 ATOM 96 C CB . LEU A 1 13 ? 1.696 1.767 -2.788 1.00 97.15 13 A 1 ATOM 97 C CG . LEU A 1 13 ? 0.833 2.631 -3.716 1.00 95.94 13 A 1 ATOM 98 C CD1 . LEU A 1 13 ? 1.559 3.940 -4.020 1.00 92.72 13 A 1 ATOM 99 C CD2 . LEU A 1 13 ? 0.547 1.920 -5.034 1.00 92.86 13 A 1 ATOM 100 N N . TRP A 1 14 ? 2.251 -0.351 -0.336 1.00 96.99 14 A 1 ATOM 101 C CA . TRP A 1 14 ? 3.222 -1.243 0.303 1.00 96.86 14 A 1 ATOM 102 C C . TRP A 1 14 ? 2.606 -2.589 0.696 1.00 97.35 14 A 1 ATOM 103 O O . TRP A 1 14 ? 3.240 -3.627 0.513 1.00 96.77 14 A 1 ATOM 104 C CB . TRP A 1 14 ? 3.820 -0.522 1.504 1.00 96.67 14 A 1 ATOM 105 C CG . TRP A 1 14 ? 5.019 -1.207 2.059 1.00 95.37 14 A 1 ATOM 106 C CD1 . TRP A 1 14 ? 6.257 -1.182 1.510 1.00 91.67 14 A 1 ATOM 107 C CD2 . TRP A 1 14 ? 5.118 -2.033 3.242 1.00 93.60 14 A 1 ATOM 108 N NE1 . TRP A 1 14 ? 7.122 -1.941 2.282 1.00 90.98 14 A 1 ATOM 109 C CE2 . TRP A 1 14 ? 6.464 -2.476 3.358 1.00 93.21 14 A 1 ATOM 110 C CE3 . TRP A 1 14 ? 4.198 -2.445 4.229 1.00 90.84 14 A 1 ATOM 111 C CZ2 . TRP A 1 14 ? 6.890 -3.296 4.418 1.00 91.74 14 A 1 ATOM 112 C CZ3 . TRP A 1 14 ? 4.619 -3.260 5.285 1.00 87.37 14 A 1 ATOM 113 C CH2 . TRP A 1 14 ? 5.955 -3.683 5.372 1.00 87.63 14 A 1 ATOM 114 N N . LEU A 1 15 ? 1.358 -2.605 1.173 1.00 96.94 15 A 1 ATOM 115 C CA . LEU A 1 15 ? 0.639 -3.822 1.569 1.00 96.53 15 A 1 ATOM 116 C C . LEU A 1 15 ? 0.524 -4.854 0.438 1.00 96.74 15 A 1 ATOM 117 O O . LEU A 1 15 ? 0.894 -6.008 0.655 1.00 96.17 15 A 1 ATOM 118 C CB . LEU A 1 15 ? -0.749 -3.441 2.108 1.00 96.37 15 A 1 ATOM 119 C CG . LEU A 1 15 ? -0.736 -3.057 3.589 1.00 94.01 15 A 1 ATOM 120 C CD1 . LEU A 1 15 ? -1.981 -2.248 3.929 1.00 90.70 15 A 1 ATOM 121 C CD2 . LEU A 1 15 ? -0.709 -4.303 4.465 1.00 90.45 15 A 1 ATOM 122 N N . PRO A 1 16 ? 0.047 -4.511 -0.775 1.00 97.18 16 A 1 ATOM 123 C CA . PRO A 1 16 ? -0.046 -5.487 -1.862 1.00 96.67 16 A 1 ATOM 124 C C . PRO A 1 16 ? 1.326 -5.985 -2.291 1.00 96.82 16 A 1 ATOM 125 O O . PRO A 1 16 ? 1.462 -7.149 -2.647 1.00 95.58 16 A 1 ATOM 126 C CB . PRO A 1 16 ? -0.774 -4.759 -2.994 1.00 95.59 16 A 1 ATOM 127 C CG . PRO A 1 16 ? -0.560 -3.299 -2.700 1.00 94.71 16 A 1 ATOM 128 C CD . PRO A 1 16 ? -0.491 -3.245 -1.182 1.00 96.30 16 A 1 ATOM 129 N N . ARG A 1 17 ? 2.360 -5.173 -2.201 1.00 96.33 17 A 1 ATOM 130 C CA . ARG A 1 17 ? 3.728 -5.599 -2.518 1.00 96.05 17 A 1 ATOM 131 C C . ARG A 1 17 ? 4.194 -6.727 -1.602 1.00 96.22 17 A 1 ATOM 132 O O . ARG A 1 17 ? 4.883 -7.632 -2.062 1.00 94.73 17 A 1 ATOM 133 C CB . ARG A 1 17 ? 4.661 -4.391 -2.425 1.00 95.11 17 A 1 ATOM 134 C CG . ARG A 1 17 ? 6.052 -4.738 -2.940 1.00 89.57 17 A 1 ATOM 135 C CD . ARG A 1 17 ? 6.939 -3.507 -2.891 1.00 87.29 17 A 1 ATOM 136 N NE . ARG A 1 17 ? 8.267 -3.816 -3.445 1.00 82.59 17 A 1 ATOM 137 C CZ . ARG A 1 17 ? 9.231 -2.940 -3.626 1.00 79.59 17 A 1 ATOM 138 N NH1 . ARG A 1 17 ? 9.098 -1.686 -3.292 1.00 73.61 17 A 1 ATOM 139 N NH2 . ARG A 1 17 ? 10.357 -3.321 -4.156 1.00 73.39 17 A 1 ATOM 140 N N . GLN A 1 18 ? 3.803 -6.704 -0.337 1.00 95.10 18 A 1 ATOM 141 C CA . GLN A 1 18 ? 4.115 -7.773 0.610 1.00 94.49 18 A 1 ATOM 142 C C . GLN A 1 18 ? 3.302 -9.037 0.317 1.00 94.56 18 A 1 ATOM 143 O O . GLN A 1 18 ? 3.796 -10.141 0.529 1.00 92.68 18 A 1 ATOM 144 C CB . GLN A 1 18 ? 3.869 -7.258 2.027 1.00 93.25 18 A 1 ATOM 145 C CG . GLN A 1 18 ? 4.585 -8.126 3.056 1.00 88.52 18 A 1 ATOM 146 C CD . GLN A 1 18 ? 4.478 -7.538 4.459 1.00 84.58 18 A 1 ATOM 147 O OE1 . GLN A 1 18 ? 3.521 -6.882 4.828 1.00 77.62 18 A 1 ATOM 148 N NE2 . GLN A 1 18 ? 5.464 -7.756 5.294 1.00 75.75 18 A 1 ATOM 149 N N . ALA A 1 19 ? 2.090 -8.918 -0.215 1.00 94.89 19 A 1 ATOM 150 C CA . ALA A 1 19 ? 1.254 -10.055 -0.593 1.00 94.17 19 A 1 ATOM 151 C C . ALA A 1 19 ? 1.780 -10.793 -1.836 1.00 94.54 19 A 1 ATOM 152 O O . ALA A 1 19 ? 1.443 -11.956 -2.038 1.00 93.49 19 A 1 ATOM 153 C CB . ALA A 1 19 ? -0.179 -9.565 -0.810 1.00 93.34 19 A 1 ATOM 154 N N . TYR A 1 20 ? 2.604 -10.146 -2.657 1.00 93.51 20 A 1 ATOM 155 C CA . TYR A 1 20 ? 3.256 -10.774 -3.815 1.00 91.38 20 A 1 ATOM 156 C C . TYR A 1 20 ? 4.563 -11.492 -3.452 1.00 91.17 20 A 1 ATOM 157 O O . TYR A 1 20 ? 5.205 -12.055 -4.337 1.00 87.33 20 A 1 ATOM 158 C CB . TYR A 1 20 ? 3.511 -9.718 -4.900 1.00 89.80 20 A 1 ATOM 159 C CG . TYR A 1 20 ? 2.264 -9.227 -5.592 1.00 87.13 20 A 1 ATOM 160 C CD1 . TYR A 1 20 ? 1.496 -10.104 -6.370 1.00 85.00 20 A 1 ATOM 161 C CD2 . TYR A 1 20 ? 1.859 -7.892 -5.472 1.00 84.74 20 A 1 ATOM 162 C CE1 . TYR A 1 20 ? 0.334 -9.663 -7.007 1.00 83.63 20 A 1 ATOM 163 C CE2 . TYR A 1 20 ? 0.696 -7.436 -6.104 1.00 84.16 20 A 1 ATOM 164 C CZ . TYR A 1 20 ? -0.065 -8.327 -6.867 1.00 83.76 20 A 1 ATOM 165 O OH . TYR A 1 20 ? -1.214 -7.891 -7.474 1.00 82.54 20 A 1 ATOM 166 N N . ALA A 1 21 ? 4.975 -11.494 -2.190 1.00 92.24 21 A 1 ATOM 167 C CA . ALA A 1 21 ? 6.169 -12.197 -1.734 1.00 90.38 21 A 1 ATOM 168 C C . ALA A 1 21 ? 5.905 -13.693 -1.567 1.00 87.15 21 A 1 ATOM 169 O O . ALA A 1 21 ? 4.771 -14.073 -1.212 1.00 81.59 21 A 1 ATOM 170 C CB . ALA A 1 21 ? 6.686 -11.557 -0.449 1.00 86.59 21 A 1 ATOM 171 O OXT . ALA A 1 21 ? 6.848 -14.487 -1.807 1.00 78.14 21 A 1 #