# 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_spkb37253 # _entry.id spkb37253 # 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 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" "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" "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 LYS 2 1 n THR 3 1 n LEU 4 1 n CYS 5 1 n LEU 6 1 n LEU 7 1 n PHE 8 1 n ALA 9 1 n VAL 10 1 n LEU 11 1 n CYS 12 1 n LEU 13 1 n VAL 14 1 n THR 15 1 n TRP 16 1 n THR 17 1 n GLN 18 1 n ALA 19 1 n ARG 20 1 n GLY 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 20:53:45)" _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 93.95 _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 90.40 1 1 A LYS 2 2 90.61 1 2 A THR 3 2 95.71 1 3 A LEU 4 2 94.77 1 4 A CYS 5 2 97.07 1 5 A LEU 6 2 95.64 1 6 A LEU 7 2 95.86 1 7 A PHE 8 2 95.96 1 8 A ALA 9 2 98.41 1 9 A VAL 10 2 97.86 1 10 A LEU 11 2 95.58 1 11 A CYS 12 2 97.31 1 12 A LEU 13 2 95.06 1 13 A VAL 14 2 97.85 1 14 A THR 15 2 96.40 1 15 A TRP 16 2 93.67 1 16 A THR 17 2 95.59 1 17 A GLN 18 2 91.04 1 18 A ALA 19 2 97.01 1 19 A ARG 20 2 82.78 1 20 A GLY 21 2 85.95 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 LYS . 2 A 2 A 3 1 n THR . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n CYS . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n PHE . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n CYS . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n THR . 15 A 15 A 16 1 n TRP . 16 A 16 A 17 1 n THR . 17 A 17 A 18 1 n GLN . 18 A 18 A 19 1 n ALA . 19 A 19 A 20 1 n ARG . 20 A 20 A 21 1 n GLY . 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 ? -7.781 9.245 14.491 1.00 96.63 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.433 8.657 14.330 1.00 97.00 1 A 1 ATOM 3 C C . MET A 1 1 ? -5.881 8.943 12.936 1.00 97.36 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.169 8.223 11.985 1.00 95.43 1 A 1 ATOM 5 C CB . MET A 1 1 ? -6.496 7.147 14.550 1.00 94.94 1 A 1 ATOM 6 C CG . MET A 1 1 ? -6.668 6.806 16.021 1.00 88.37 1 A 1 ATOM 7 S SD . MET A 1 1 ? -6.677 5.039 16.303 1.00 82.36 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.553 5.005 18.079 1.00 71.12 1 A 1 ATOM 9 N N . LYS A 1 2 ? -5.107 9.995 12.829 1.00 97.73 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -4.516 10.379 11.542 1.00 97.79 2 A 1 ATOM 11 C C . LYS A 1 2 ? -3.256 9.568 11.242 1.00 97.94 2 A 1 ATOM 12 O O . LYS A 1 2 ? -2.933 9.331 10.079 1.00 97.37 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -4.205 11.869 11.553 1.00 97.06 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -3.265 12.281 12.680 1.00 90.02 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -3.050 13.774 12.688 1.00 86.77 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -1.976 14.167 13.685 1.00 79.19 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -2.567 14.884 14.823 1.00 71.62 2 A 1 ATOM 18 N N . THR A 1 3 ? -2.556 9.147 12.278 1.00 98.06 3 A 1 ATOM 19 C CA . THR A 1 3 ? -1.320 8.379 12.114 1.00 98.15 3 A 1 ATOM 20 C C . THR A 1 3 ? -1.592 7.031 11.458 1.00 98.31 3 A 1 ATOM 21 O O . THR A 1 3 ? -0.828 6.580 10.606 1.00 97.87 3 A 1 ATOM 22 C CB . THR A 1 3 ? -0.646 8.158 13.474 1.00 97.75 3 A 1 ATOM 23 O OG1 . THR A 1 3 ? -0.631 9.376 14.211 1.00 91.11 3 A 1 ATOM 24 C CG2 . THR A 1 3 ? 0.778 7.673 13.290 1.00 88.69 3 A 1 ATOM 25 N N . LEU A 1 4 ? -2.676 6.396 11.856 1.00 98.14 4 A 1 ATOM 26 C CA . LEU A 1 4 ? -3.040 5.098 11.297 1.00 98.18 4 A 1 ATOM 27 C C . LEU A 1 4 ? -3.336 5.219 9.806 1.00 98.36 4 A 1 ATOM 28 O O . LEU A 1 4 ? -2.903 4.387 9.007 1.00 98.14 4 A 1 ATOM 29 C CB . LEU A 1 4 ? -4.258 4.541 12.035 1.00 98.03 4 A 1 ATOM 30 C CG . LEU A 1 4 ? -4.453 3.043 11.815 1.00 92.96 4 A 1 ATOM 31 C CD1 . LEU A 1 4 ? -3.393 2.245 12.567 1.00 86.45 4 A 1 ATOM 32 C CD2 . LEU A 1 4 ? -5.837 2.622 12.277 1.00 87.91 4 A 1 ATOM 33 N N . CYS A 1 5 ? -4.070 6.245 9.434 1.00 98.57 5 A 1 ATOM 34 C CA . CYS A 1 5 ? -4.401 6.481 8.032 1.00 98.60 5 A 1 ATOM 35 C C . CYS A 1 5 ? -3.139 6.751 7.214 1.00 98.65 5 A 1 ATOM 36 O O . CYS A 1 5 ? -3.010 6.288 6.083 1.00 98.46 5 A 1 ATOM 37 C CB . CYS A 1 5 ? -5.360 7.666 7.921 1.00 98.38 5 A 1 ATOM 38 S SG . CYS A 1 5 ? -7.020 7.246 8.486 1.00 89.78 5 A 1 ATOM 39 N N . LEU A 1 6 ? -2.221 7.496 7.794 1.00 98.49 6 A 1 ATOM 40 C CA . LEU A 1 6 ? -0.963 7.819 7.123 1.00 98.47 6 A 1 ATOM 41 C C . LEU A 1 6 ? -0.134 6.558 6.896 1.00 98.57 6 A 1 ATOM 42 O O . LEU A 1 6 ? 0.412 6.353 5.808 1.00 98.44 6 A 1 ATOM 43 C CB . LEU A 1 6 ? -0.175 8.826 7.960 1.00 98.34 6 A 1 ATOM 44 C CG . LEU A 1 6 ? 1.056 9.380 7.248 1.00 93.35 6 A 1 ATOM 45 C CD1 . LEU A 1 6 ? 0.635 10.330 6.127 1.00 88.86 6 A 1 ATOM 46 C CD2 . LEU A 1 6 ? 1.954 10.104 8.232 1.00 90.63 6 A 1 ATOM 47 N N . LEU A 1 7 ? -0.050 5.718 7.914 1.00 98.49 7 A 1 ATOM 48 C CA . LEU A 1 7 ? 0.708 4.474 7.812 1.00 98.50 7 A 1 ATOM 49 C C . LEU A 1 7 ? 0.094 3.551 6.767 1.00 98.60 7 A 1 ATOM 50 O O . LEU A 1 7 ? 0.806 2.914 5.988 1.00 98.51 7 A 1 ATOM 51 C CB . LEU A 1 7 ? 0.729 3.781 9.176 1.00 98.38 7 A 1 ATOM 52 C CG . LEU A 1 7 ? 1.738 4.387 10.148 1.00 94.05 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? 1.424 3.973 11.578 1.00 89.21 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? 3.150 3.931 9.786 1.00 91.12 7 A 1 ATOM 55 N N . PHE A 1 8 ? -1.220 3.482 6.760 1.00 98.54 8 A 1 ATOM 56 C CA . PHE A 1 8 ? -1.926 2.639 5.801 1.00 98.47 8 A 1 ATOM 57 C C . PHE A 1 8 ? -1.696 3.144 4.380 1.00 98.47 8 A 1 ATOM 58 O O . PHE A 1 8 ? -1.498 2.354 3.454 1.00 98.15 8 A 1 ATOM 59 C CB . PHE A 1 8 ? -3.415 2.639 6.124 1.00 98.28 8 A 1 ATOM 60 C CG . PHE A 1 8 ? -4.090 1.391 5.618 1.00 96.46 8 A 1 ATOM 61 C CD1 . PHE A 1 8 ? -4.591 1.326 4.328 1.00 93.48 8 A 1 ATOM 62 C CD2 . PHE A 1 8 ? -4.206 0.276 6.445 1.00 94.23 8 A 1 ATOM 63 C CE1 . PHE A 1 8 ? -5.201 0.166 3.871 1.00 92.89 8 A 1 ATOM 64 C CE2 . PHE A 1 8 ? -4.817 -0.878 5.984 1.00 92.99 8 A 1 ATOM 65 C CZ . PHE A 1 8 ? -5.314 -0.937 4.696 1.00 93.55 8 A 1 ATOM 66 N N . ALA A 1 9 ? -1.714 4.446 4.211 1.00 98.55 9 A 1 ATOM 67 C CA . ALA A 1 9 ? -1.494 5.047 2.895 1.00 98.50 9 A 1 ATOM 68 C C . ALA A 1 9 ? -0.087 4.732 2.385 1.00 98.53 9 A 1 ATOM 69 O O . ALA A 1 9 ? 0.094 4.392 1.212 1.00 98.16 9 A 1 ATOM 70 C CB . ALA A 1 9 ? -1.705 6.556 2.980 1.00 98.29 9 A 1 ATOM 71 N N . VAL A 1 10 ? 0.893 4.826 3.259 1.00 98.61 10 A 1 ATOM 72 C CA . VAL A 1 10 ? 2.281 4.535 2.894 1.00 98.56 10 A 1 ATOM 73 C C . VAL A 1 10 ? 2.435 3.067 2.517 1.00 98.55 10 A 1 ATOM 74 O O . VAL A 1 10 ? 3.087 2.734 1.523 1.00 98.17 10 A 1 ATOM 75 C CB . VAL A 1 10 ? 3.231 4.895 4.051 1.00 98.29 10 A 1 ATOM 76 C CG1 . VAL A 1 10 ? 4.652 4.443 3.750 1.00 96.35 10 A 1 ATOM 77 C CG2 . VAL A 1 10 ? 3.218 6.395 4.299 1.00 96.47 10 A 1 ATOM 78 N N . LEU A 1 11 ? 1.832 2.200 3.305 1.00 98.52 11 A 1 ATOM 79 C CA . LEU A 1 11 ? 1.897 0.764 3.032 1.00 98.46 11 A 1 ATOM 80 C C . LEU A 1 11 ? 1.253 0.442 1.690 1.00 98.50 11 A 1 ATOM 81 O O . LEU A 1 11 ? 1.753 -0.394 0.936 1.00 98.26 11 A 1 ATOM 82 C CB . LEU A 1 11 ? 1.186 -0.001 4.153 1.00 98.30 11 A 1 ATOM 83 C CG . LEU A 1 11 ? 2.099 -0.315 5.337 1.00 93.89 11 A 1 ATOM 84 C CD1 . LEU A 1 11 ? 1.278 -0.721 6.551 1.00 88.34 11 A 1 ATOM 85 C CD2 . LEU A 1 11 ? 3.063 -1.438 4.978 1.00 90.40 11 A 1 ATOM 86 N N . CYS A 1 12 ? 0.155 1.090 1.405 1.00 98.54 12 A 1 ATOM 87 C CA . CYS A 1 12 ? -0.545 0.879 0.140 1.00 98.46 12 A 1 ATOM 88 C C . CYS A 1 12 ? 0.354 1.257 -1.038 1.00 98.46 12 A 1 ATOM 89 O O . CYS A 1 12 ? 0.417 0.540 -2.037 1.00 97.99 12 A 1 ATOM 90 C CB . CYS A 1 12 ? -1.826 1.715 0.118 1.00 98.17 12 A 1 ATOM 91 S SG . CYS A 1 12 ? -2.903 1.243 -1.247 1.00 92.22 12 A 1 ATOM 92 N N . LEU A 1 13 ? 1.055 2.368 -0.905 1.00 98.37 13 A 1 ATOM 93 C CA . LEU A 1 13 ? 1.962 2.829 -1.954 1.00 98.28 13 A 1 ATOM 94 C C . LEU A 1 13 ? 3.125 1.861 -2.136 1.00 98.39 13 A 1 ATOM 95 O O . LEU A 1 13 ? 3.504 1.548 -3.269 1.00 98.02 13 A 1 ATOM 96 C CB . LEU A 1 13 ? 2.489 4.223 -1.594 1.00 98.06 13 A 1 ATOM 97 C CG . LEU A 1 13 ? 1.644 5.354 -2.164 1.00 92.59 13 A 1 ATOM 98 C CD1 . LEU A 1 13 ? 1.915 6.653 -1.412 1.00 87.37 13 A 1 ATOM 99 C CD2 . LEU A 1 13 ? 1.965 5.540 -3.644 1.00 89.39 13 A 1 ATOM 100 N N . VAL A 1 14 ? 3.677 1.393 -1.041 1.00 98.60 14 A 1 ATOM 101 C CA . VAL A 1 14 ? 4.796 0.451 -1.091 1.00 98.48 14 A 1 ATOM 102 C C . VAL A 1 14 ? 4.359 -0.853 -1.744 1.00 98.51 14 A 1 ATOM 103 O O . VAL A 1 14 ? 5.071 -1.408 -2.583 1.00 98.16 14 A 1 ATOM 104 C CB . VAL A 1 14 ? 5.338 0.187 0.322 1.00 98.18 14 A 1 ATOM 105 C CG1 . VAL A 1 14 ? 6.391 -0.910 0.303 1.00 96.37 14 A 1 ATOM 106 C CG2 . VAL A 1 14 ? 5.939 1.456 0.904 1.00 96.64 14 A 1 ATOM 107 N N . THR A 1 15 ? 3.196 -1.332 -1.363 1.00 98.47 15 A 1 ATOM 108 C CA . THR A 1 15 ? 2.666 -2.577 -1.920 1.00 98.36 15 A 1 ATOM 109 C C . THR A 1 15 ? 2.433 -2.426 -3.420 1.00 98.34 15 A 1 ATOM 110 O O . THR A 1 15 ? 2.743 -3.326 -4.201 1.00 97.82 15 A 1 ATOM 111 C CB . THR A 1 15 ? 1.353 -2.955 -1.226 1.00 98.04 15 A 1 ATOM 112 O OG1 . THR A 1 15 ? 1.554 -3.013 0.181 1.00 93.04 15 A 1 ATOM 113 C CG2 . THR A 1 15 ? 0.874 -4.327 -1.695 1.00 90.76 15 A 1 ATOM 114 N N . TRP A 1 16 ? 1.882 -1.294 -3.815 1.00 98.32 16 A 1 ATOM 115 C CA . TRP A 1 16 ? 1.633 -1.021 -5.230 1.00 98.18 16 A 1 ATOM 116 C C . TRP A 1 16 ? 2.943 -0.999 -6.004 1.00 98.25 16 A 1 ATOM 117 O O . TRP A 1 16 ? 3.035 -1.563 -7.096 1.00 97.78 16 A 1 ATOM 118 C CB . TRP A 1 16 ? 0.910 0.316 -5.372 1.00 97.93 16 A 1 ATOM 119 C CG . TRP A 1 16 ? 0.802 0.768 -6.797 1.00 96.27 16 A 1 ATOM 120 C CD1 . TRP A 1 16 ? 1.449 1.829 -7.351 1.00 90.85 16 A 1 ATOM 121 C CD2 . TRP A 1 16 ? 0.032 0.169 -7.856 1.00 94.22 16 A 1 ATOM 122 N NE1 . TRP A 1 16 ? 1.114 1.934 -8.689 1.00 91.44 16 A 1 ATOM 123 C CE2 . TRP A 1 16 ? 0.243 0.928 -9.029 1.00 94.68 16 A 1 ATOM 124 C CE3 . TRP A 1 16 ? -0.831 -0.933 -7.927 1.00 90.69 16 A 1 ATOM 125 C CZ2 . TRP A 1 16 ? -0.372 0.614 -10.248 1.00 91.70 16 A 1 ATOM 126 C CZ3 . TRP A 1 16 ? -1.443 -1.246 -9.140 1.00 84.94 16 A 1 ATOM 127 C CH2 . TRP A 1 16 ? -1.210 -0.478 -10.287 1.00 86.09 16 A 1 ATOM 128 N N . THR A 1 17 ? 3.952 -0.363 -5.441 1.00 98.30 17 A 1 ATOM 129 C CA . THR A 1 17 ? 5.262 -0.275 -6.088 1.00 98.21 17 A 1 ATOM 130 C C . THR A 1 17 ? 5.909 -1.652 -6.187 1.00 98.24 17 A 1 ATOM 131 O O . THR A 1 17 ? 6.491 -1.998 -7.216 1.00 97.56 17 A 1 ATOM 132 C CB . THR A 1 17 ? 6.176 0.671 -5.303 1.00 97.76 17 A 1 ATOM 133 O OG1 . THR A 1 17 ? 5.531 1.928 -5.142 1.00 91.20 17 A 1 ATOM 134 C CG2 . THR A 1 17 ? 7.484 0.895 -6.044 1.00 87.89 17 A 1 ATOM 135 N N . GLN A 1 18 ? 5.803 -2.432 -5.137 1.00 98.13 18 A 1 ATOM 136 C CA . GLN A 1 18 ? 6.390 -3.772 -5.116 1.00 97.80 18 A 1 ATOM 137 C C . GLN A 1 18 ? 5.663 -4.693 -6.092 1.00 97.34 18 A 1 ATOM 138 O O . GLN A 1 18 ? 6.288 -5.516 -6.760 1.00 95.06 18 A 1 ATOM 139 C CB . GLN A 1 18 ? 6.317 -4.343 -3.702 1.00 97.13 18 A 1 ATOM 140 C CG . GLN A 1 18 ? 7.188 -5.581 -3.560 1.00 91.63 18 A 1 ATOM 141 C CD . GLN A 1 18 ? 7.207 -6.113 -2.142 1.00 85.67 18 A 1 ATOM 142 O OE1 . GLN A 1 18 ? 6.179 -6.193 -1.492 1.00 79.03 18 A 1 ATOM 143 N NE2 . GLN A 1 18 ? 8.372 -6.497 -1.644 1.00 77.61 18 A 1 ATOM 144 N N . ALA A 1 19 ? 4.357 -4.560 -6.166 1.00 97.80 19 A 1 ATOM 145 C CA . ALA A 1 19 ? 3.558 -5.379 -7.075 1.00 97.54 19 A 1 ATOM 146 C C . ALA A 1 19 ? 3.926 -5.092 -8.528 1.00 97.31 19 A 1 ATOM 147 O O . ALA A 1 19 ? 3.931 -5.993 -9.368 1.00 95.61 19 A 1 ATOM 148 C CB . ALA A 1 19 ? 2.071 -5.117 -6.844 1.00 96.79 19 A 1 ATOM 149 N N . ARG A 1 20 ? 4.225 -3.833 -8.809 1.00 97.11 20 A 1 ATOM 150 C CA . ARG A 1 20 ? 4.620 -3.429 -10.165 1.00 95.88 20 A 1 ATOM 151 C C . ARG A 1 20 ? 6.064 -3.790 -10.461 1.00 94.10 20 A 1 ATOM 152 O O . ARG A 1 20 ? 6.411 -4.059 -11.609 1.00 86.11 20 A 1 ATOM 153 C CB . ARG A 1 20 ? 4.432 -1.919 -10.337 1.00 93.84 20 A 1 ATOM 154 C CG . ARG A 1 20 ? 2.998 -1.539 -10.642 1.00 84.66 20 A 1 ATOM 155 C CD . ARG A 1 20 ? 2.631 -1.960 -12.058 1.00 81.55 20 A 1 ATOM 156 N NE . ARG A 1 20 ? 1.463 -1.224 -12.556 1.00 74.61 20 A 1 ATOM 157 C CZ . ARG A 1 20 ? 1.463 -0.512 -13.678 1.00 71.21 20 A 1 ATOM 158 N NH1 . ARG A 1 20 ? 2.542 -0.421 -14.436 1.00 66.27 20 A 1 ATOM 159 N NH2 . ARG A 1 20 ? 0.365 0.112 -14.057 1.00 65.24 20 A 1 ATOM 160 N N . GLY A 1 21 ? 6.874 -3.777 -9.431 1.00 93.26 21 A 1 ATOM 161 C CA . GLY A 1 21 ? 8.287 -4.081 -9.583 1.00 89.76 21 A 1 ATOM 162 C C . GLY A 1 21 ? 8.582 -5.555 -9.738 1.00 85.68 21 A 1 ATOM 163 O O . GLY A 1 21 ? 7.638 -6.362 -9.746 1.00 76.79 21 A 1 ATOM 164 O OXT . GLY A 1 21 ? 9.778 -5.924 -9.861 1.00 84.25 21 A 1 #