# 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_spkb30996 # _entry.id spkb30996 # 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 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 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)C[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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "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" "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" # _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 LYS 3 1 n LYS 4 1 n GLN 5 1 n HIS 6 1 n ILE 7 1 n ALA 8 1 n ILE 9 1 n PHE 10 1 n THR 11 1 n THR 12 1 n ALA 13 1 n SER 14 1 n LEU 15 1 n PRO 16 1 n TRP 17 1 n LEU 18 1 n THR 19 1 n GLY 20 1 n THR 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 @ 2025-07-12 06:07:30)" _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 90.82 _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 77.30 1 1 A GLY 2 2 93.46 1 2 A LYS 3 2 86.16 1 3 A LYS 4 2 87.70 1 4 A GLN 5 2 88.48 1 5 A HIS 6 2 91.25 1 6 A ILE 7 2 93.61 1 7 A ALA 8 2 95.65 1 8 A ILE 9 2 93.47 1 9 A PHE 10 2 91.36 1 10 A THR 11 2 93.17 1 11 A THR 12 2 93.11 1 12 A ALA 13 2 94.80 1 13 A SER 14 2 91.87 1 14 A LEU 15 2 92.39 1 15 A PRO 16 2 94.61 1 16 A TRP 17 2 92.18 1 17 A LEU 18 2 93.36 1 18 A THR 19 2 93.16 1 19 A GLY 20 2 93.14 1 20 A THR 21 2 89.27 1 21 A ALA 22 2 83.84 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 GLY . 2 A 2 A 3 1 n LYS . 3 A 3 A 4 1 n LYS . 4 A 4 A 5 1 n GLN . 5 A 5 A 6 1 n HIS . 6 A 6 A 7 1 n ILE . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n ILE . 9 A 9 A 10 1 n PHE . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n PRO . 16 A 16 A 17 1 n TRP . 17 A 17 A 18 1 n LEU . 18 A 18 A 19 1 n THR . 19 A 19 A 20 1 n GLY . 20 A 20 A 21 1 n THR . 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 ? 0.900 -2.138 20.466 1.00 84.69 1 A 1 ATOM 2 C CA . MET A 1 1 ? 1.540 -1.255 19.466 1.00 86.77 1 A 1 ATOM 3 C C . MET A 1 1 ? 1.928 -2.052 18.219 1.00 86.90 1 A 1 ATOM 4 O O . MET A 1 1 ? 3.089 -2.119 17.847 1.00 78.67 1 A 1 ATOM 5 C CB . MET A 1 1 ? 2.792 -0.636 20.088 1.00 79.65 1 A 1 ATOM 6 C CG . MET A 1 1 ? 2.413 0.289 21.232 1.00 74.55 1 A 1 ATOM 7 S SD . MET A 1 1 ? 3.814 0.623 22.288 1.00 67.24 1 A 1 ATOM 8 C CE . MET A 1 1 ? 3.055 1.706 23.480 1.00 59.93 1 A 1 ATOM 9 N N . GLY A 1 2 ? 0.955 -2.629 17.565 1.00 91.82 2 A 1 ATOM 10 C CA . GLY A 1 2 ? 1.231 -3.419 16.362 1.00 93.90 2 A 1 ATOM 11 C C . GLY A 1 2 ? 1.210 -2.552 15.112 1.00 95.09 2 A 1 ATOM 12 O O . GLY A 1 2 ? 0.234 -2.566 14.373 1.00 93.02 2 A 1 ATOM 13 N N . LYS A 1 3 ? 2.263 -1.827 14.858 1.00 92.92 3 A 1 ATOM 14 C CA . LYS A 1 3 ? 2.360 -0.939 13.690 1.00 94.30 3 A 1 ATOM 15 C C . LYS A 1 3 ? 3.383 -1.459 12.682 1.00 95.18 3 A 1 ATOM 16 O O . LYS A 1 3 ? 4.173 -0.699 12.137 1.00 94.19 3 A 1 ATOM 17 C CB . LYS A 1 3 ? 2.752 0.460 14.166 1.00 92.37 3 A 1 ATOM 18 C CG . LYS A 1 3 ? 4.071 0.429 14.916 1.00 84.49 3 A 1 ATOM 19 C CD . LYS A 1 3 ? 4.401 1.809 15.448 1.00 81.64 3 A 1 ATOM 20 C CE . LYS A 1 3 ? 5.719 1.774 16.194 1.00 72.97 3 A 1 ATOM 21 N NZ . LYS A 1 3 ? 6.073 3.129 16.672 1.00 67.35 3 A 1 ATOM 22 N N . LYS A 1 4 ? 3.355 -2.747 12.432 1.00 94.62 4 A 1 ATOM 23 C CA . LYS A 1 4 ? 4.308 -3.359 11.494 1.00 95.65 4 A 1 ATOM 24 C C . LYS A 1 4 ? 3.654 -3.588 10.134 1.00 96.06 4 A 1 ATOM 25 O O . LYS A 1 4 ? 4.178 -3.183 9.102 1.00 95.09 4 A 1 ATOM 26 C CB . LYS A 1 4 ? 4.798 -4.680 12.083 1.00 94.23 4 A 1 ATOM 27 C CG . LYS A 1 4 ? 5.812 -5.329 11.166 1.00 87.80 4 A 1 ATOM 28 C CD . LYS A 1 4 ? 6.707 -6.288 11.944 1.00 83.38 4 A 1 ATOM 29 C CE . LYS A 1 4 ? 5.910 -7.443 12.521 1.00 74.72 4 A 1 ATOM 30 N NZ . LYS A 1 4 ? 6.807 -8.413 13.193 1.00 67.75 4 A 1 ATOM 31 N N . GLN A 1 5 ? 2.513 -4.232 10.124 1.00 95.98 5 A 1 ATOM 32 C CA . GLN A 1 5 ? 1.791 -4.505 8.878 1.00 96.03 5 A 1 ATOM 33 C C . GLN A 1 5 ? 1.115 -3.246 8.347 1.00 96.30 5 A 1 ATOM 34 O O . GLN A 1 5 ? 0.957 -3.081 7.142 1.00 94.94 5 A 1 ATOM 35 C CB . GLN A 1 5 ? 0.744 -5.578 9.160 1.00 95.25 5 A 1 ATOM 36 C CG . GLN A 1 5 ? -0.223 -5.115 10.248 1.00 87.09 5 A 1 ATOM 37 C CD . GLN A 1 5 ? -1.242 -6.184 10.575 1.00 81.71 5 A 1 ATOM 38 O OE1 . GLN A 1 5 ? -0.936 -7.158 11.220 1.00 76.15 5 A 1 ATOM 39 N NE2 . GLN A 1 5 ? -2.462 -6.013 10.120 1.00 72.85 5 A 1 ATOM 40 N N . HIS A 1 6 ? 0.721 -2.372 9.223 1.00 96.23 6 A 1 ATOM 41 C CA . HIS A 1 6 ? 0.042 -1.135 8.828 1.00 96.37 6 A 1 ATOM 42 C C . HIS A 1 6 ? 0.916 -0.324 7.867 1.00 96.63 6 A 1 ATOM 43 O O . HIS A 1 6 ? 0.418 0.384 7.005 1.00 95.63 6 A 1 ATOM 44 C CB . HIS A 1 6 ? -0.311 -0.329 10.079 1.00 95.69 6 A 1 ATOM 45 C CG . HIS A 1 6 ? 0.756 0.649 10.472 1.00 92.94 6 A 1 ATOM 46 N ND1 . HIS A 1 6 ? 0.482 1.867 11.047 1.00 82.80 6 A 1 ATOM 47 C CD2 . HIS A 1 6 ? 2.105 0.585 10.364 1.00 83.37 6 A 1 ATOM 48 C CE1 . HIS A 1 6 ? 1.629 2.491 11.271 1.00 85.54 6 A 1 ATOM 49 N NE2 . HIS A 1 6 ? 2.636 1.741 10.872 1.00 87.31 6 A 1 ATOM 50 N N . ILE A 1 7 ? 2.200 -0.422 8.012 1.00 95.96 7 A 1 ATOM 51 C CA . ILE A 1 7 ? 3.126 0.319 7.147 1.00 95.42 7 A 1 ATOM 52 C C . ILE A 1 7 ? 3.060 -0.223 5.724 1.00 95.60 7 A 1 ATOM 53 O O . ILE A 1 7 ? 3.080 0.529 4.753 1.00 94.78 7 A 1 ATOM 54 C CB . ILE A 1 7 ? 4.553 0.197 7.695 1.00 95.33 7 A 1 ATOM 55 C CG1 . ILE A 1 7 ? 4.639 0.846 9.081 1.00 92.38 7 A 1 ATOM 56 C CG2 . ILE A 1 7 ? 5.532 0.884 6.739 1.00 91.30 7 A 1 ATOM 57 C CD1 . ILE A 1 7 ? 5.863 0.371 9.850 1.00 88.08 7 A 1 ATOM 58 N N . ALA A 1 8 ? 2.982 -1.523 5.593 1.00 96.14 8 A 1 ATOM 59 C CA . ALA A 1 8 ? 2.913 -2.156 4.276 1.00 95.72 8 A 1 ATOM 60 C C . ALA A 1 8 ? 1.544 -1.919 3.645 1.00 95.95 8 A 1 ATOM 61 O O . ALA A 1 8 ? 1.435 -1.697 2.445 1.00 95.11 8 A 1 ATOM 62 C CB . ALA A 1 8 ? 3.180 -3.646 4.425 1.00 95.33 8 A 1 ATOM 63 N N . ILE A 1 9 ? 0.517 -1.965 4.439 1.00 95.37 9 A 1 ATOM 64 C CA . ILE A 1 9 ? -0.850 -1.754 3.955 1.00 94.70 9 A 1 ATOM 65 C C . ILE A 1 9 ? -1.021 -0.321 3.461 1.00 94.66 9 A 1 ATOM 66 O O . ILE A 1 9 ? -1.646 -0.070 2.436 1.00 93.84 9 A 1 ATOM 67 C CB . ILE A 1 9 ? -1.842 -2.038 5.089 1.00 94.68 9 A 1 ATOM 68 C CG1 . ILE A 1 9 ? -1.756 -3.508 5.509 1.00 93.05 9 A 1 ATOM 69 C CG2 . ILE A 1 9 ? -3.260 -1.709 4.622 1.00 91.71 9 A 1 ATOM 70 C CD1 . ILE A 1 9 ? -2.345 -3.716 6.894 1.00 89.79 9 A 1 ATOM 71 N N . PHE A 1 10 ? -0.466 0.615 4.190 1.00 94.84 10 A 1 ATOM 72 C CA . PHE A 1 10 ? -0.578 2.027 3.826 1.00 93.95 10 A 1 ATOM 73 C C . PHE A 1 10 ? 0.164 2.304 2.518 1.00 94.56 10 A 1 ATOM 74 O O . PHE A 1 10 ? -0.297 3.065 1.675 1.00 93.73 10 A 1 ATOM 75 C CB . PHE A 1 10 ? 0.014 2.865 4.954 1.00 93.46 10 A 1 ATOM 76 C CG . PHE A 1 10 ? -0.724 4.167 5.125 1.00 91.59 10 A 1 ATOM 77 C CD1 . PHE A 1 10 ? -0.769 5.089 4.094 1.00 88.55 10 A 1 ATOM 78 C CD2 . PHE A 1 10 ? -1.374 4.457 6.321 1.00 89.11 10 A 1 ATOM 79 C CE1 . PHE A 1 10 ? -1.459 6.284 4.249 1.00 88.29 10 A 1 ATOM 80 C CE2 . PHE A 1 10 ? -2.058 5.653 6.481 1.00 88.48 10 A 1 ATOM 81 C CZ . PHE A 1 10 ? -2.102 6.569 5.441 1.00 88.37 10 A 1 ATOM 82 N N . THR A 1 11 ? 1.293 1.693 2.343 1.00 95.10 11 A 1 ATOM 83 C CA . THR A 1 11 ? 2.094 1.892 1.128 1.00 94.65 11 A 1 ATOM 84 C C . THR A 1 11 ? 1.550 1.055 -0.027 1.00 95.04 11 A 1 ATOM 85 O O . THR A 1 11 ? 1.468 1.517 -1.158 1.00 94.64 11 A 1 ATOM 86 C CB . THR A 1 11 ? 3.545 1.496 1.404 1.00 93.87 11 A 1 ATOM 87 O OG1 . THR A 1 11 ? 3.882 1.875 2.730 1.00 90.25 11 A 1 ATOM 88 C CG2 . THR A 1 11 ? 4.480 2.221 0.448 1.00 88.64 11 A 1 ATOM 89 N N . THR A 1 12 ? 1.191 -0.162 0.243 1.00 95.22 12 A 1 ATOM 90 C CA . THR A 1 12 ? 0.676 -1.062 -0.793 1.00 94.53 12 A 1 ATOM 91 C C . THR A 1 12 ? -0.697 -0.609 -1.283 1.00 94.76 12 A 1 ATOM 92 O O . THR A 1 12 ? -1.024 -0.758 -2.452 1.00 93.98 12 A 1 ATOM 93 C CB . THR A 1 12 ? 0.612 -2.479 -0.211 1.00 93.49 12 A 1 ATOM 94 O OG1 . THR A 1 12 ? 1.115 -3.388 -1.174 1.00 89.94 12 A 1 ATOM 95 C CG2 . THR A 1 12 ? -0.812 -2.877 0.149 1.00 89.82 12 A 1 ATOM 96 N N . ALA A 1 13 ? -1.497 -0.063 -0.409 1.00 95.73 13 A 1 ATOM 97 C CA . ALA A 1 13 ? -2.845 0.386 -0.765 1.00 94.89 13 A 1 ATOM 98 C C . ALA A 1 13 ? -2.809 1.722 -1.502 1.00 95.37 13 A 1 ATOM 99 O O . ALA A 1 13 ? -3.810 2.143 -2.070 1.00 94.09 13 A 1 ATOM 100 C CB . ALA A 1 13 ? -3.680 0.509 0.504 1.00 93.92 13 A 1 ATOM 101 N N . SER A 1 14 ? -1.683 2.382 -1.498 1.00 94.43 14 A 1 ATOM 102 C CA . SER A 1 14 ? -1.554 3.692 -2.147 1.00 93.62 14 A 1 ATOM 103 C C . SER A 1 14 ? -0.931 3.568 -3.536 1.00 94.26 14 A 1 ATOM 104 O O . SER A 1 14 ? -1.068 4.455 -4.368 1.00 92.75 14 A 1 ATOM 105 C CB . SER A 1 14 ? -0.694 4.602 -1.274 1.00 91.60 14 A 1 ATOM 106 O OG . SER A 1 14 ? -0.883 5.941 -1.646 1.00 84.54 14 A 1 ATOM 107 N N . LEU A 1 15 ? -0.255 2.481 -3.803 1.00 94.49 15 A 1 ATOM 108 C CA . LEU A 1 15 ? 0.398 2.273 -5.104 1.00 94.83 15 A 1 ATOM 109 C C . LEU A 1 15 ? -0.514 1.532 -6.084 1.00 95.78 15 A 1 ATOM 110 O O . LEU A 1 15 ? -0.739 1.999 -7.197 1.00 95.18 15 A 1 ATOM 111 C CB . LEU A 1 15 ? 1.694 1.492 -4.881 1.00 93.83 15 A 1 ATOM 112 C CG . LEU A 1 15 ? 2.618 1.556 -6.087 1.00 90.40 15 A 1 ATOM 113 C CD1 . LEU A 1 15 ? 3.220 2.949 -6.204 1.00 87.27 15 A 1 ATOM 114 C CD2 . LEU A 1 15 ? 3.725 0.516 -5.931 1.00 87.31 15 A 1 ATOM 115 N N . PRO A 1 16 ? -1.041 0.378 -5.703 1.00 96.02 16 A 1 ATOM 116 C CA . PRO A 1 16 ? -1.920 -0.418 -6.571 1.00 95.52 16 A 1 ATOM 117 C C . PRO A 1 16 ? -3.087 0.399 -7.101 1.00 96.09 16 A 1 ATOM 118 O O . PRO A 1 16 ? -3.520 0.209 -8.232 1.00 94.57 16 A 1 ATOM 119 C CB . PRO A 1 16 ? -2.422 -1.535 -5.649 1.00 93.56 16 A 1 ATOM 120 C CG . PRO A 1 16 ? -1.447 -1.585 -4.525 1.00 91.74 16 A 1 ATOM 121 C CD . PRO A 1 16 ? -0.864 -0.205 -4.383 1.00 94.76 16 A 1 ATOM 122 N N . TRP A 1 17 ? -3.595 1.306 -6.326 1.00 95.24 17 A 1 ATOM 123 C CA . TRP A 1 17 ? -4.725 2.141 -6.730 1.00 95.62 17 A 1 ATOM 124 C C . TRP A 1 17 ? -4.382 2.943 -7.992 1.00 96.28 17 A 1 ATOM 125 O O . TRP A 1 17 ? -5.250 3.277 -8.777 1.00 95.36 17 A 1 ATOM 126 C CB . TRP A 1 17 ? -5.090 3.066 -5.563 1.00 94.84 17 A 1 ATOM 127 C CG . TRP A 1 17 ? -5.264 4.492 -5.970 1.00 92.59 17 A 1 ATOM 128 C CD1 . TRP A 1 17 ? -4.578 5.556 -5.484 1.00 90.91 17 A 1 ATOM 129 C CD2 . TRP A 1 17 ? -6.182 5.023 -6.942 1.00 92.82 17 A 1 ATOM 130 N NE1 . TRP A 1 17 ? -5.006 6.707 -6.094 1.00 90.26 17 A 1 ATOM 131 C CE2 . TRP A 1 17 ? -5.996 6.416 -6.998 1.00 91.89 17 A 1 ATOM 132 C CE3 . TRP A 1 17 ? -7.148 4.449 -7.777 1.00 90.15 17 A 1 ATOM 133 C CZ2 . TRP A 1 17 ? -6.739 7.236 -7.854 1.00 90.37 17 A 1 ATOM 134 C CZ3 . TRP A 1 17 ? -7.890 5.263 -8.635 1.00 87.30 17 A 1 ATOM 135 C CH2 . TRP A 1 17 ? -7.688 6.647 -8.664 1.00 86.93 17 A 1 ATOM 136 N N . LEU A 1 18 ? -3.127 3.245 -8.184 1.00 96.02 18 A 1 ATOM 137 C CA . LEU A 1 18 ? -2.695 4.014 -9.358 1.00 95.85 18 A 1 ATOM 138 C C . LEU A 1 18 ? -2.284 3.091 -10.498 1.00 96.46 18 A 1 ATOM 139 O O . LEU A 1 18 ? -2.587 3.354 -11.655 1.00 95.87 18 A 1 ATOM 140 C CB . LEU A 1 18 ? -1.524 4.907 -8.949 1.00 95.21 18 A 1 ATOM 141 C CG . LEU A 1 18 ? -1.974 6.104 -8.114 1.00 91.95 18 A 1 ATOM 142 C CD1 . LEU A 1 18 ? -0.815 6.626 -7.272 1.00 87.86 18 A 1 ATOM 143 C CD2 . LEU A 1 18 ? -2.483 7.207 -9.036 1.00 87.64 18 A 1 ATOM 144 N N . THR A 1 19 ? -1.605 2.032 -10.182 1.00 95.64 19 A 1 ATOM 145 C CA . THR A 1 19 ? -1.132 1.082 -11.192 1.00 95.02 19 A 1 ATOM 146 C C . THR A 1 19 ? -2.184 0.019 -11.500 1.00 95.04 19 A 1 ATOM 147 O O . THR A 1 19 ? -2.272 -0.473 -12.615 1.00 94.10 19 A 1 ATOM 148 C CB . THR A 1 19 ? 0.166 0.446 -10.679 1.00 93.78 19 A 1 ATOM 149 O OG1 . THR A 1 19 ? 1.056 0.287 -11.771 1.00 89.66 19 A 1 ATOM 150 C CG2 . THR A 1 19 ? -0.080 -0.914 -10.046 1.00 88.91 19 A 1 ATOM 151 N N . GLY A 1 20 ? -2.975 -0.326 -10.527 1.00 94.20 20 A 1 ATOM 152 C CA . GLY A 1 20 ? -3.999 -1.356 -10.710 1.00 93.12 20 A 1 ATOM 153 C C . GLY A 1 20 ? -4.400 -1.970 -9.381 1.00 93.30 20 A 1 ATOM 154 O O . GLY A 1 20 ? -3.853 -2.983 -8.979 1.00 91.94 20 A 1 ATOM 155 N N . THR A 1 21 ? -5.354 -1.370 -8.730 1.00 93.03 21 A 1 ATOM 156 C CA . THR A 1 21 ? -5.835 -1.864 -7.432 1.00 92.42 21 A 1 ATOM 157 C C . THR A 1 21 ? -5.886 -3.385 -7.402 1.00 91.87 21 A 1 ATOM 158 O O . THR A 1 21 ? -6.435 -4.012 -8.301 1.00 89.92 21 A 1 ATOM 159 C CB . THR A 1 21 ? -7.229 -1.300 -7.158 1.00 90.34 21 A 1 ATOM 160 O OG1 . THR A 1 21 ? -7.647 -1.724 -5.867 1.00 84.73 21 A 1 ATOM 161 C CG2 . THR A 1 21 ? -8.226 -1.800 -8.191 1.00 82.56 21 A 1 ATOM 162 N N . ALA A 1 22 ? -5.295 -3.959 -6.384 1.00 89.79 22 A 1 ATOM 163 C CA . ALA A 1 22 ? -5.260 -5.422 -6.262 1.00 87.66 22 A 1 ATOM 164 C C . ALA A 1 22 ? -5.255 -5.820 -4.791 1.00 85.24 22 A 1 ATOM 165 O O . ALA A 1 22 ? -5.376 -7.018 -4.491 1.00 80.65 22 A 1 ATOM 166 C CB . ALA A 1 22 ? -4.020 -5.961 -6.961 1.00 83.16 22 A 1 ATOM 167 O OXT . ALA A 1 22 ? -5.114 -4.962 -3.915 1.00 76.56 22 A 1 #