# 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_spkb11798 # _entry.id spkb11798 # 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" "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 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" "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" "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 GLU 2 1 n SER 3 1 n THR 4 1 n THR 5 1 n VAL 6 1 n LEU 7 1 n LEU 8 1 n ALA 9 1 n ALA 10 1 n SER 11 1 n THR 12 1 n LEU 13 1 n LEU 14 1 n LEU 15 1 n VAL 16 1 n LEU 17 1 n HIS 18 1 n ALA 19 1 n SER 20 1 n TYR 21 1 n GLY 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 @ 2025-07-05 20:52:33)" _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 93.62 _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 85.11 1 1 A GLU 2 2 83.44 1 2 A SER 3 2 93.03 1 3 A THR 4 2 94.05 1 4 A THR 5 2 95.16 1 5 A VAL 6 2 96.51 1 6 A LEU 7 2 95.20 1 7 A LEU 8 2 94.68 1 8 A ALA 9 2 97.55 1 9 A ALA 10 2 97.83 1 10 A SER 11 2 94.95 1 11 A THR 12 2 96.50 1 12 A LEU 13 2 95.17 1 13 A LEU 14 2 95.98 1 14 A LEU 15 2 96.33 1 15 A VAL 16 2 97.88 1 16 A LEU 17 2 96.14 1 17 A HIS 18 2 92.70 1 18 A ALA 19 2 98.07 1 19 A SER 20 2 95.94 1 20 A TYR 21 2 89.86 1 21 A GLY 22 2 84.67 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 GLU . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n SER . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n VAL . 16 A 16 A 17 1 n LEU . 17 A 17 A 18 1 n HIS . 18 A 18 A 19 1 n ALA . 19 A 19 A 20 1 n SER . 20 A 20 A 21 1 n TYR . 21 A 21 A 22 1 n GLY . 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 ? 5.346 3.116 16.762 1.00 92.08 1 A 1 ATOM 2 C CA . MET A 1 1 ? 4.404 2.294 15.975 1.00 93.86 1 A 1 ATOM 3 C C . MET A 1 1 ? 4.189 2.865 14.563 1.00 94.27 1 A 1 ATOM 4 O O . MET A 1 1 ? 3.153 2.657 13.955 1.00 91.93 1 A 1 ATOM 5 C CB . MET A 1 1 ? 3.068 2.164 16.724 1.00 89.19 1 A 1 ATOM 6 C CG . MET A 1 1 ? 3.180 1.295 17.982 1.00 80.82 1 A 1 ATOM 7 S SD . MET A 1 1 ? 1.674 1.365 18.983 1.00 73.32 1 A 1 ATOM 8 C CE . MET A 1 1 ? 2.038 0.108 20.200 1.00 65.45 1 A 1 ATOM 9 N N . GLU A 1 2 ? 5.165 3.604 14.053 1.00 93.73 2 A 1 ATOM 10 C CA . GLU A 1 2 ? 5.026 4.337 12.785 1.00 94.43 2 A 1 ATOM 11 C C . GLU A 1 2 ? 5.223 3.436 11.563 1.00 94.69 2 A 1 ATOM 12 O O . GLU A 1 2 ? 4.634 3.679 10.511 1.00 92.49 2 A 1 ATOM 13 C CB . GLU A 1 2 ? 6.039 5.486 12.782 1.00 90.20 2 A 1 ATOM 14 C CG . GLU A 1 2 ? 5.717 6.527 13.860 1.00 76.69 2 A 1 ATOM 15 C CD . GLU A 1 2 ? 6.903 7.456 14.091 1.00 73.28 2 A 1 ATOM 16 O OE1 . GLU A 1 2 ? 6.821 8.629 13.694 1.00 65.39 2 A 1 ATOM 17 O OE2 . GLU A 1 2 ? 7.900 6.969 14.666 1.00 70.03 2 A 1 ATOM 18 N N . SER A 1 3 ? 6.003 2.358 11.690 1.00 95.24 3 A 1 ATOM 19 C CA . SER A 1 3 ? 6.247 1.425 10.589 1.00 96.56 3 A 1 ATOM 20 C C . SER A 1 3 ? 4.998 0.630 10.194 1.00 97.06 3 A 1 ATOM 21 O O . SER A 1 3 ? 4.774 0.369 9.010 1.00 95.45 3 A 1 ATOM 22 C CB . SER A 1 3 ? 7.395 0.485 10.965 1.00 93.91 3 A 1 ATOM 23 O OG . SER A 1 3 ? 7.205 -0.054 12.255 1.00 79.94 3 A 1 ATOM 24 N N . THR A 1 4 ? 4.156 0.287 11.154 1.00 96.30 4 A 1 ATOM 25 C CA . THR A 1 4 ? 2.928 -0.480 10.911 1.00 97.11 4 A 1 ATOM 26 C C . THR A 1 4 ? 1.898 0.338 10.133 1.00 97.40 4 A 1 ATOM 27 O O . THR A 1 4 ? 1.241 -0.185 9.232 1.00 96.35 4 A 1 ATOM 28 C CB . THR A 1 4 ? 2.305 -0.955 12.233 1.00 95.82 4 A 1 ATOM 29 O OG1 . THR A 1 4 ? 3.280 -1.086 13.252 1.00 88.43 4 A 1 ATOM 30 C CG2 . THR A 1 4 ? 1.619 -2.305 12.064 1.00 86.96 4 A 1 ATOM 31 N N . THR A 1 5 ? 1.776 1.624 10.442 1.00 97.32 5 A 1 ATOM 32 C CA . THR A 1 5 ? 0.856 2.523 9.735 1.00 97.63 5 A 1 ATOM 33 C C . THR A 1 5 ? 1.302 2.763 8.293 1.00 97.73 5 A 1 ATOM 34 O O . THR A 1 5 ? 0.464 2.794 7.394 1.00 96.76 5 A 1 ATOM 35 C CB . THR A 1 5 ? 0.714 3.859 10.479 1.00 96.49 5 A 1 ATOM 36 O OG1 . THR A 1 5 ? 1.983 4.386 10.799 1.00 90.19 5 A 1 ATOM 37 C CG2 . THR A 1 5 ? -0.052 3.687 11.782 1.00 89.99 5 A 1 ATOM 38 N N . VAL A 1 6 ? 2.605 2.873 8.052 1.00 97.76 6 A 1 ATOM 39 C CA . VAL A 1 6 ? 3.160 3.011 6.700 1.00 97.86 6 A 1 ATOM 40 C C . VAL A 1 6 ? 2.886 1.754 5.869 1.00 98.10 6 A 1 ATOM 41 O O . VAL A 1 6 ? 2.447 1.859 4.722 1.00 97.67 6 A 1 ATOM 42 C CB . VAL A 1 6 ? 4.667 3.329 6.755 1.00 97.09 6 A 1 ATOM 43 C CG1 . VAL A 1 6 ? 5.298 3.347 5.367 1.00 93.54 6 A 1 ATOM 44 C CG2 . VAL A 1 6 ? 4.894 4.697 7.402 1.00 93.58 6 A 1 ATOM 45 N N . LEU A 1 7 ? 3.088 0.570 6.439 1.00 97.80 7 A 1 ATOM 46 C CA . LEU A 1 7 ? 2.811 -0.698 5.760 1.00 97.80 7 A 1 ATOM 47 C C . LEU A 1 7 ? 1.318 -0.856 5.445 1.00 97.92 7 A 1 ATOM 48 O O . LEU A 1 7 ? 0.961 -1.298 4.351 1.00 97.62 7 A 1 ATOM 49 C CB . LEU A 1 7 ? 3.304 -1.866 6.625 1.00 97.44 7 A 1 ATOM 50 C CG . LEU A 1 7 ? 4.831 -2.001 6.684 1.00 92.66 7 A 1 ATOM 51 C CD1 . LEU A 1 7 ? 5.218 -3.049 7.723 1.00 90.42 7 A 1 ATOM 52 C CD2 . LEU A 1 7 ? 5.408 -2.418 5.331 1.00 89.97 7 A 1 ATOM 53 N N . LEU A 1 8 ? 0.453 -0.464 6.370 1.00 97.81 8 A 1 ATOM 54 C CA . LEU A 1 8 ? -0.993 -0.512 6.164 1.00 97.70 8 A 1 ATOM 55 C C . LEU A 1 8 ? -1.422 0.439 5.041 1.00 97.90 8 A 1 ATOM 56 O O . LEU A 1 8 ? -2.188 0.054 4.155 1.00 97.59 8 A 1 ATOM 57 C CB . LEU A 1 8 ? -1.702 -0.172 7.484 1.00 97.20 8 A 1 ATOM 58 C CG . LEU A 1 8 ? -3.177 -0.589 7.485 1.00 91.08 8 A 1 ATOM 59 C CD1 . LEU A 1 8 ? -3.393 -1.831 8.354 1.00 89.00 8 A 1 ATOM 60 C CD2 . LEU A 1 8 ? -4.057 0.539 8.011 1.00 89.17 8 A 1 ATOM 61 N N . ALA A 1 9 ? -0.900 1.672 5.044 1.00 97.65 9 A 1 ATOM 62 C CA . ALA A 1 9 ? -1.187 2.657 4.002 1.00 97.66 9 A 1 ATOM 63 C C . ALA A 1 9 ? -0.692 2.186 2.628 1.00 97.91 9 A 1 ATOM 64 O O . ALA A 1 9 ? -1.427 2.276 1.644 1.00 97.36 9 A 1 ATOM 65 C CB . ALA A 1 9 ? -0.556 3.996 4.396 1.00 97.16 9 A 1 ATOM 66 N N . ALA A 1 10 ? 0.517 1.636 2.560 1.00 98.02 10 A 1 ATOM 67 C CA . ALA A 1 10 ? 1.078 1.097 1.325 1.00 97.98 10 A 1 ATOM 68 C C . ALA A 1 10 ? 0.242 -0.074 0.790 1.00 98.12 10 A 1 ATOM 69 O O . ALA A 1 10 ? -0.058 -0.121 -0.405 1.00 97.53 10 A 1 ATOM 70 C CB . ALA A 1 10 ? 2.529 0.679 1.581 1.00 97.48 10 A 1 ATOM 71 N N . SER A 1 11 ? -0.193 -0.982 1.653 1.00 97.81 11 A 1 ATOM 72 C CA . SER A 1 11 ? -1.040 -2.115 1.274 1.00 97.67 11 A 1 ATOM 73 C C . SER A 1 11 ? -2.395 -1.651 0.733 1.00 97.93 11 A 1 ATOM 74 O O . SER A 1 11 ? -2.872 -2.171 -0.273 1.00 97.11 11 A 1 ATOM 75 C CB . SER A 1 11 ? -1.249 -3.044 2.472 1.00 96.68 11 A 1 ATOM 76 O OG . SER A 1 11 ? -0.005 -3.524 2.950 1.00 82.48 11 A 1 ATOM 77 N N . THR A 1 12 ? -2.990 -0.641 1.355 1.00 98.21 12 A 1 ATOM 78 C CA . THR A 1 12 ? -4.261 -0.064 0.896 1.00 98.23 12 A 1 ATOM 79 C C . THR A 1 12 ? -4.111 0.566 -0.489 1.00 98.41 12 A 1 ATOM 80 O O . THR A 1 12 ? -4.944 0.337 -1.365 1.00 97.92 12 A 1 ATOM 81 C CB . THR A 1 12 ? -4.774 0.978 1.899 1.00 97.74 12 A 1 ATOM 82 O OG1 . THR A 1 12 ? -4.878 0.402 3.185 1.00 92.96 12 A 1 ATOM 83 C CG2 . THR A 1 12 ? -6.158 1.497 1.522 1.00 92.05 12 A 1 ATOM 84 N N . LEU A 1 13 ? -3.036 1.320 -0.722 1.00 97.93 13 A 1 ATOM 85 C CA . LEU A 1 13 ? -2.765 1.927 -2.026 1.00 97.84 13 A 1 ATOM 86 C C . LEU A 1 13 ? -2.568 0.863 -3.111 1.00 98.14 13 A 1 ATOM 87 O O . LEU A 1 13 ? -3.104 1.007 -4.210 1.00 97.78 13 A 1 ATOM 88 C CB . LEU A 1 13 ? -1.530 2.830 -1.930 1.00 97.31 13 A 1 ATOM 89 C CG . LEU A 1 13 ? -1.762 4.140 -1.168 1.00 91.82 13 A 1 ATOM 90 C CD1 . LEU A 1 13 ? -0.430 4.851 -0.954 1.00 89.97 13 A 1 ATOM 91 C CD2 . LEU A 1 13 ? -2.707 5.070 -1.924 1.00 90.57 13 A 1 ATOM 92 N N . LEU A 1 14 ? -1.845 -0.217 -2.808 1.00 98.15 14 A 1 ATOM 93 C CA . LEU A 1 14 ? -1.648 -1.322 -3.743 1.00 98.10 14 A 1 ATOM 94 C C . LEU A 1 14 ? -2.971 -2.012 -4.093 1.00 98.31 14 A 1 ATOM 95 O O . LEU A 1 14 ? -3.202 -2.317 -5.265 1.00 98.13 14 A 1 ATOM 96 C CB . LEU A 1 14 ? -0.652 -2.331 -3.156 1.00 97.72 14 A 1 ATOM 97 C CG . LEU A 1 14 ? 0.801 -1.841 -3.136 1.00 93.73 14 A 1 ATOM 98 C CD1 . LEU A 1 14 ? 1.662 -2.830 -2.356 1.00 91.68 14 A 1 ATOM 99 C CD2 . LEU A 1 14 ? 1.368 -1.702 -4.550 1.00 92.00 14 A 1 ATOM 100 N N . LEU A 1 15 ? -3.857 -2.210 -3.121 1.00 98.37 15 A 1 ATOM 101 C CA . LEU A 1 15 ? -5.177 -2.792 -3.359 1.00 98.36 15 A 1 ATOM 102 C C . LEU A 1 15 ? -6.040 -1.888 -4.247 1.00 98.56 15 A 1 ATOM 103 O O . LEU A 1 15 ? -6.694 -2.374 -5.170 1.00 98.40 15 A 1 ATOM 104 C CB . LEU A 1 15 ? -5.878 -3.056 -2.018 1.00 98.06 15 A 1 ATOM 105 C CG . LEU A 1 15 ? -5.325 -4.266 -1.247 1.00 93.72 15 A 1 ATOM 106 C CD1 . LEU A 1 15 ? -5.929 -4.304 0.153 1.00 92.36 15 A 1 ATOM 107 C CD2 . LEU A 1 15 ? -5.645 -5.576 -1.960 1.00 92.83 15 A 1 ATOM 108 N N . VAL A 1 16 ? -6.021 -0.580 -4.004 1.00 98.37 16 A 1 ATOM 109 C CA . VAL A 1 16 ? -6.765 0.388 -4.824 1.00 98.33 16 A 1 ATOM 110 C C . VAL A 1 16 ? -6.234 0.397 -6.260 1.00 98.46 16 A 1 ATOM 111 O O . VAL A 1 16 ? -7.019 0.351 -7.208 1.00 98.17 16 A 1 ATOM 112 C CB . VAL A 1 16 ? -6.704 1.795 -4.197 1.00 97.96 16 A 1 ATOM 113 C CG1 . VAL A 1 16 ? -7.305 2.860 -5.118 1.00 96.93 16 A 1 ATOM 114 C CG2 . VAL A 1 16 ? -7.470 1.827 -2.875 1.00 96.92 16 A 1 ATOM 115 N N . LEU A 1 17 ? -4.913 0.417 -6.438 1.00 98.15 17 A 1 ATOM 116 C CA . LEU A 1 17 ? -4.296 0.368 -7.763 1.00 98.11 17 A 1 ATOM 117 C C . LEU A 1 17 ? -4.634 -0.942 -8.478 1.00 98.17 17 A 1 ATOM 118 O O . LEU A 1 17 ? -5.006 -0.919 -9.651 1.00 97.98 17 A 1 ATOM 119 C CB . LEU A 1 17 ? -2.776 0.545 -7.636 1.00 97.89 17 A 1 ATOM 120 C CG . LEU A 1 17 ? -2.337 1.978 -7.294 1.00 94.48 17 A 1 ATOM 121 C CD1 . LEU A 1 17 ? -0.849 1.993 -6.946 1.00 92.16 17 A 1 ATOM 122 C CD2 . LEU A 1 17 ? -2.578 2.934 -8.463 1.00 92.15 17 A 1 ATOM 123 N N . HIS A 1 18 ? -4.565 -2.063 -7.783 1.00 97.87 18 A 1 ATOM 124 C CA . HIS A 1 18 ? -4.912 -3.360 -8.355 1.00 97.93 18 A 1 ATOM 125 C C . HIS A 1 18 ? -6.384 -3.418 -8.781 1.00 98.09 18 A 1 ATOM 126 O O . HIS A 1 18 ? -6.691 -3.914 -9.862 1.00 97.85 18 A 1 ATOM 127 C CB . HIS A 1 18 ? -4.583 -4.459 -7.342 1.00 97.45 18 A 1 ATOM 128 C CG . HIS A 1 18 ? -4.754 -5.835 -7.917 1.00 94.85 18 A 1 ATOM 129 N ND1 . HIS A 1 18 ? -3.978 -6.367 -8.918 1.00 83.55 18 A 1 ATOM 130 C CD2 . HIS A 1 18 ? -5.689 -6.771 -7.598 1.00 86.04 18 A 1 ATOM 131 C CE1 . HIS A 1 18 ? -4.437 -7.592 -9.190 1.00 85.94 18 A 1 ATOM 132 N NE2 . HIS A 1 18 ? -5.475 -7.876 -8.412 1.00 87.46 18 A 1 ATOM 133 N N . ALA A 1 19 ? -7.291 -2.870 -7.971 1.00 98.40 19 A 1 ATOM 134 C CA . ALA A 1 19 ? -8.715 -2.815 -8.316 1.00 98.29 19 A 1 ATOM 135 C C . ALA A 1 19 ? -9.002 -1.853 -9.479 1.00 98.24 19 A 1 ATOM 136 O O . ALA A 1 19 ? -9.962 -2.057 -10.222 1.00 97.46 19 A 1 ATOM 137 C CB . ALA A 1 19 ? -9.505 -2.412 -7.065 1.00 97.97 19 A 1 ATOM 138 N N . SER A 1 20 ? -8.190 -0.810 -9.644 1.00 98.19 20 A 1 ATOM 139 C CA . SER A 1 20 ? -8.377 0.185 -10.708 1.00 97.87 20 A 1 ATOM 140 C C . SER A 1 20 ? -7.761 -0.243 -12.043 1.00 97.45 20 A 1 ATOM 141 O O . SER A 1 20 ? -8.231 0.194 -13.095 1.00 96.29 20 A 1 ATOM 142 C CB . SER A 1 20 ? -7.785 1.528 -10.268 1.00 97.30 20 A 1 ATOM 143 O OG . SER A 1 20 ? -8.117 2.541 -11.200 1.00 88.52 20 A 1 ATOM 144 N N . TYR A 1 21 ? -6.699 -1.056 -12.015 1.00 96.57 21 A 1 ATOM 145 C CA . TYR A 1 21 ? -5.967 -1.487 -13.212 1.00 95.44 21 A 1 ATOM 146 C C . TYR A 1 21 ? -6.144 -2.981 -13.525 1.00 94.28 21 A 1 ATOM 147 O O . TYR A 1 21 ? -5.643 -3.445 -14.554 1.00 91.00 21 A 1 ATOM 148 C CB . TYR A 1 21 ? -4.474 -1.132 -13.055 1.00 93.89 21 A 1 ATOM 149 C CG . TYR A 1 21 ? -4.167 0.349 -13.195 1.00 90.49 21 A 1 ATOM 150 C CD1 . TYR A 1 21 ? -3.959 0.906 -14.465 1.00 87.94 21 A 1 ATOM 151 C CD2 . TYR A 1 21 ? -4.079 1.173 -12.068 1.00 86.12 21 A 1 ATOM 152 C CE1 . TYR A 1 21 ? -3.660 2.262 -14.605 1.00 86.80 21 A 1 ATOM 153 C CE2 . TYR A 1 21 ? -3.785 2.540 -12.200 1.00 85.01 21 A 1 ATOM 154 C CZ . TYR A 1 21 ? -3.574 3.076 -13.471 1.00 86.40 21 A 1 ATOM 155 O OH . TYR A 1 21 ? -3.279 4.413 -13.607 1.00 84.33 21 A 1 ATOM 156 N N . GLY A 1 22 ? -6.826 -3.736 -12.665 1.00 93.51 22 A 1 ATOM 157 C CA . GLY A 1 22 ? -7.059 -5.168 -12.814 1.00 89.06 22 A 1 ATOM 158 C C . GLY A 1 22 ? -8.469 -5.505 -13.263 1.00 82.91 22 A 1 ATOM 159 O O . GLY A 1 22 ? -9.372 -4.655 -13.119 1.00 76.59 22 A 1 ATOM 160 O OXT . GLY A 1 22 ? -8.675 -6.670 -13.754 1.00 81.26 22 A 1 #