# 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_spkb12031 # _entry.id spkb12031 # 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" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "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 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" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "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 GLN 3 1 n LEU 4 1 n LEU 5 1 n ILE 6 1 n PHE 7 1 n CYS 8 1 n LEU 9 1 n LEU 10 1 n PHE 11 1 n GLY 12 1 n SER 13 1 n ILE 14 1 n PHE 15 1 n HIS 16 1 n HIS 17 1 n GLY 18 1 n ASP 19 1 n ALA 20 # _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 @ 2025-07-08 00:23:13)" _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 88.75 _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 82.96 1 1 A LYS 2 2 85.98 1 2 A GLN 3 2 89.24 1 3 A LEU 4 2 90.01 1 4 A LEU 5 2 91.47 1 5 A ILE 6 2 95.62 1 6 A PHE 7 2 92.49 1 7 A CYS 8 2 95.78 1 8 A LEU 9 2 93.25 1 9 A LEU 10 2 94.23 1 10 A PHE 11 2 92.09 1 11 A GLY 12 2 94.82 1 12 A SER 13 2 93.17 1 13 A ILE 14 2 93.90 1 14 A PHE 15 2 89.09 1 15 A HIS 16 2 83.51 1 16 A HIS 17 2 81.10 1 17 A GLY 18 2 86.06 1 18 A ASP 19 2 76.99 1 19 A ALA 20 2 75.20 1 20 # _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 GLN . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n CYS . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n PHE . 11 A 11 A 12 1 n GLY . 12 A 12 A 13 1 n SER . 13 A 13 A 14 1 n ILE . 14 A 14 A 15 1 n PHE . 15 A 15 A 16 1 n HIS . 16 A 16 A 17 1 n HIS . 17 A 17 A 18 1 n GLY . 18 A 18 A 19 1 n ASP . 19 A 19 A 20 1 n ALA . 20 A 20 # _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 ? -14.902 2.648 3.699 1.00 89.63 1 A 1 ATOM 2 C CA . MET A 1 1 ? -14.541 1.250 3.368 1.00 91.50 1 A 1 ATOM 3 C C . MET A 1 1 ? -13.153 0.942 3.932 1.00 93.15 1 A 1 ATOM 4 O O . MET A 1 1 ? -12.177 1.541 3.500 1.00 90.44 1 A 1 ATOM 5 C CB . MET A 1 1 ? -14.545 1.041 1.851 1.00 85.04 1 A 1 ATOM 6 C CG . MET A 1 1 ? -15.947 1.216 1.264 1.00 77.52 1 A 1 ATOM 7 S SD . MET A 1 1 ? -15.982 0.803 -0.493 1.00 72.86 1 A 1 ATOM 8 C CE . MET A 1 1 ? -17.666 1.227 -0.895 1.00 63.53 1 A 1 ATOM 9 N N . LYS A 1 2 ? -13.069 0.037 4.900 1.00 94.39 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -11.795 -0.278 5.572 1.00 94.95 2 A 1 ATOM 11 C C . LYS A 1 2 ? -10.847 -1.087 4.674 1.00 95.20 2 A 1 ATOM 12 O O . LYS A 1 2 ? -9.633 -0.996 4.826 1.00 94.50 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -12.082 -1.033 6.874 1.00 93.49 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -12.850 -0.176 7.882 1.00 84.14 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -13.133 -0.946 9.164 1.00 80.46 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -13.916 -0.086 10.143 1.00 72.09 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -14.229 -0.825 11.391 1.00 64.57 2 A 1 ATOM 18 N N . GLN A 1 3 ? -11.386 -1.859 3.728 1.00 95.64 3 A 1 ATOM 19 C CA . GLN A 1 3 ? -10.573 -2.690 2.830 1.00 96.70 3 A 1 ATOM 20 C C . GLN A 1 3 ? -9.692 -1.848 1.901 1.00 97.26 3 A 1 ATOM 21 O O . GLN A 1 3 ? -8.574 -2.251 1.588 1.00 95.33 3 A 1 ATOM 22 C CB . GLN A 1 3 ? -11.487 -3.600 2.005 1.00 95.65 3 A 1 ATOM 23 C CG . GLN A 1 3 ? -12.021 -4.760 2.844 1.00 88.49 3 A 1 ATOM 24 C CD . GLN A 1 3 ? -12.782 -5.756 1.985 1.00 84.15 3 A 1 ATOM 25 O OE1 . GLN A 1 3 ? -13.556 -5.392 1.115 1.00 77.03 3 A 1 ATOM 26 N NE2 . GLN A 1 3 ? -12.585 -7.033 2.203 1.00 72.93 3 A 1 ATOM 27 N N . LEU A 1 4 ? -10.162 -0.680 1.483 1.00 94.21 4 A 1 ATOM 28 C CA . LEU A 1 4 ? -9.378 0.224 0.633 1.00 94.72 4 A 1 ATOM 29 C C . LEU A 1 4 ? -8.121 0.707 1.356 1.00 95.86 4 A 1 ATOM 30 O O . LEU A 1 4 ? -7.055 0.796 0.756 1.00 95.73 4 A 1 ATOM 31 C CB . LEU A 1 4 ? -10.262 1.412 0.223 1.00 94.93 4 A 1 ATOM 32 C CG . LEU A 1 4 ? -10.893 1.207 -1.156 1.00 83.49 4 A 1 ATOM 33 C CD1 . LEU A 1 4 ? -12.197 1.983 -1.264 1.00 79.52 4 A 1 ATOM 34 C CD2 . LEU A 1 4 ? -9.933 1.686 -2.244 1.00 81.63 4 A 1 ATOM 35 N N . LEU A 1 5 ? -8.234 0.986 2.645 1.00 95.61 5 A 1 ATOM 36 C CA . LEU A 1 5 ? -7.088 1.402 3.456 1.00 95.32 5 A 1 ATOM 37 C C . LEU A 1 5 ? -6.050 0.283 3.553 1.00 95.70 5 A 1 ATOM 38 O O . LEU A 1 5 ? -4.858 0.532 3.400 1.00 96.06 5 A 1 ATOM 39 C CB . LEU A 1 5 ? -7.570 1.807 4.855 1.00 95.44 5 A 1 ATOM 40 C CG . LEU A 1 5 ? -7.336 3.292 5.143 1.00 86.84 5 A 1 ATOM 41 C CD1 . LEU A 1 5 ? -8.652 4.062 5.131 1.00 82.66 5 A 1 ATOM 42 C CD2 . LEU A 1 5 ? -6.660 3.464 6.502 1.00 84.15 5 A 1 ATOM 43 N N . ILE A 1 6 ? -6.510 -0.949 3.773 1.00 97.21 6 A 1 ATOM 44 C CA . ILE A 1 6 ? -5.621 -2.114 3.884 1.00 96.84 6 A 1 ATOM 45 C C . ILE A 1 6 ? -4.907 -2.353 2.552 1.00 96.55 6 A 1 ATOM 46 O O . ILE A 1 6 ? -3.696 -2.577 2.527 1.00 96.21 6 A 1 ATOM 47 C CB . ILE A 1 6 ? -6.426 -3.358 4.316 1.00 97.07 6 A 1 ATOM 48 C CG1 . ILE A 1 6 ? -6.998 -3.163 5.733 1.00 95.61 6 A 1 ATOM 49 C CG2 . ILE A 1 6 ? -5.535 -4.614 4.280 1.00 94.77 6 A 1 ATOM 50 C CD1 . ILE A 1 6 ? -8.092 -4.166 6.081 1.00 90.66 6 A 1 ATOM 51 N N . PHE A 1 7 ? -5.640 -2.271 1.442 1.00 95.34 7 A 1 ATOM 52 C CA . PHE A 1 7 ? -5.072 -2.438 0.106 1.00 94.98 7 A 1 ATOM 53 C C . PHE A 1 7 ? -4.005 -1.379 -0.168 1.00 95.60 7 A 1 ATOM 54 O O . PHE A 1 7 ? -2.916 -1.698 -0.640 1.00 95.45 7 A 1 ATOM 55 C CB . PHE A 1 7 ? -6.199 -2.357 -0.925 1.00 95.12 7 A 1 ATOM 56 C CG . PHE A 1 7 ? -5.698 -2.565 -2.335 1.00 93.15 7 A 1 ATOM 57 C CD1 . PHE A 1 7 ? -5.467 -3.856 -2.820 1.00 89.50 7 A 1 ATOM 58 C CD2 . PHE A 1 7 ? -5.449 -1.468 -3.156 1.00 90.43 7 A 1 ATOM 59 C CE1 . PHE A 1 7 ? -4.994 -4.052 -4.120 1.00 89.50 7 A 1 ATOM 60 C CE2 . PHE A 1 7 ? -4.967 -1.657 -4.460 1.00 89.10 7 A 1 ATOM 61 C CZ . PHE A 1 7 ? -4.740 -2.948 -4.938 1.00 89.22 7 A 1 ATOM 62 N N . CYS A 1 8 ? -4.292 -0.127 0.158 1.00 96.66 8 A 1 ATOM 63 C CA . CYS A 1 8 ? -3.347 0.975 -0.037 1.00 96.61 8 A 1 ATOM 64 C C . CYS A 1 8 ? -2.087 0.782 0.817 1.00 96.89 8 A 1 ATOM 65 O O . CYS A 1 8 ? -0.980 1.047 0.359 1.00 96.34 8 A 1 ATOM 66 C CB . CYS A 1 8 ? -4.057 2.292 0.303 1.00 96.21 8 A 1 ATOM 67 S SG . CYS A 1 8 ? -3.152 3.691 -0.387 1.00 91.96 8 A 1 ATOM 68 N N . LEU A 1 9 ? -2.241 0.303 2.036 1.00 96.16 9 A 1 ATOM 69 C CA . LEU A 1 9 ? -1.117 0.048 2.939 1.00 96.05 9 A 1 ATOM 70 C C . LEU A 1 9 ? -0.242 -1.098 2.422 1.00 96.45 9 A 1 ATOM 71 O O . LEU A 1 9 ? 0.982 -0.979 2.396 1.00 96.30 9 A 1 ATOM 72 C CB . LEU A 1 9 ? -1.670 -0.265 4.338 1.00 96.13 9 A 1 ATOM 73 C CG . LEU A 1 9 ? -0.621 -0.075 5.440 1.00 90.18 9 A 1 ATOM 74 C CD1 . LEU A 1 9 ? -0.474 1.412 5.787 1.00 86.39 9 A 1 ATOM 75 C CD2 . LEU A 1 9 ? -1.032 -0.834 6.695 1.00 88.30 9 A 1 ATOM 76 N N . LEU A 1 10 ? -0.868 -2.193 1.980 1.00 96.74 10 A 1 ATOM 77 C CA . LEU A 1 10 ? -0.156 -3.356 1.446 1.00 96.46 10 A 1 ATOM 78 C C . LEU A 1 10 ? 0.593 -2.995 0.164 1.00 96.40 10 A 1 ATOM 79 O O . LEU A 1 10 ? 1.787 -3.259 0.045 1.00 96.15 10 A 1 ATOM 80 C CB . LEU A 1 10 ? -1.151 -4.496 1.182 1.00 96.50 10 A 1 ATOM 81 C CG . LEU A 1 10 ? -0.721 -5.815 1.828 1.00 92.42 10 A 1 ATOM 82 C CD1 . LEU A 1 10 ? -1.623 -6.133 3.020 1.00 88.63 10 A 1 ATOM 83 C CD2 . LEU A 1 10 ? -0.803 -6.956 0.830 1.00 90.52 10 A 1 ATOM 84 N N . PHE A 1 11 ? -0.094 -2.363 -0.783 1.00 95.58 11 A 1 ATOM 85 C CA . PHE A 1 11 ? 0.499 -1.974 -2.059 1.00 95.22 11 A 1 ATOM 86 C C . PHE A 1 11 ? 1.564 -0.905 -1.870 1.00 95.66 11 A 1 ATOM 87 O O . PHE A 1 11 ? 2.606 -0.958 -2.510 1.00 94.95 11 A 1 ATOM 88 C CB . PHE A 1 11 ? -0.591 -1.483 -3.011 1.00 94.53 11 A 1 ATOM 89 C CG . PHE A 1 11 ? -0.677 -2.331 -4.250 1.00 92.87 11 A 1 ATOM 90 C CD1 . PHE A 1 11 ? -1.295 -3.579 -4.215 1.00 88.62 11 A 1 ATOM 91 C CD2 . PHE A 1 11 ? -0.109 -1.879 -5.442 1.00 89.26 11 A 1 ATOM 92 C CE1 . PHE A 1 11 ? -1.354 -4.369 -5.361 1.00 88.79 11 A 1 ATOM 93 C CE2 . PHE A 1 11 ? -0.166 -2.666 -6.590 1.00 88.36 11 A 1 ATOM 94 C CZ . PHE A 1 11 ? -0.788 -3.912 -6.550 1.00 89.11 11 A 1 ATOM 95 N N . GLY A 1 12 ? 1.333 0.041 -0.978 1.00 94.67 12 A 1 ATOM 96 C CA . GLY A 1 12 ? 2.312 1.084 -0.677 1.00 94.69 12 A 1 ATOM 97 C C . GLY A 1 12 ? 3.627 0.497 -0.179 1.00 95.60 12 A 1 ATOM 98 O O . GLY A 1 12 ? 4.698 0.933 -0.592 1.00 94.33 12 A 1 ATOM 99 N N . SER A 1 13 ? 3.566 -0.518 0.670 1.00 95.13 13 A 1 ATOM 100 C CA . SER A 1 13 ? 4.765 -1.185 1.191 1.00 95.35 13 A 1 ATOM 101 C C . SER A 1 13 ? 5.506 -1.950 0.089 1.00 95.85 13 A 1 ATOM 102 O O . SER A 1 13 ? 6.729 -1.878 -0.001 1.00 94.18 13 A 1 ATOM 103 C CB . SER A 1 13 ? 4.371 -2.134 2.323 1.00 94.07 13 A 1 ATOM 104 O OG . SER A 1 13 ? 5.516 -2.512 3.047 1.00 84.43 13 A 1 ATOM 105 N N . ILE A 1 14 ? 4.775 -2.655 -0.775 1.00 96.02 14 A 1 ATOM 106 C CA . ILE A 1 14 ? 5.368 -3.415 -1.884 1.00 96.00 14 A 1 ATOM 107 C C . ILE A 1 14 ? 5.984 -2.468 -2.914 1.00 96.16 14 A 1 ATOM 108 O O . ILE A 1 14 ? 7.094 -2.706 -3.386 1.00 95.43 14 A 1 ATOM 109 C CB . ILE A 1 14 ? 4.306 -4.321 -2.538 1.00 95.48 14 A 1 ATOM 110 C CG1 . ILE A 1 14 ? 3.837 -5.400 -1.548 1.00 92.90 14 A 1 ATOM 111 C CG2 . ILE A 1 14 ? 4.874 -4.987 -3.803 1.00 91.74 14 A 1 ATOM 112 C CD1 . ILE A 1 14 ? 2.526 -6.060 -1.971 1.00 87.44 14 A 1 ATOM 113 N N . PHE A 1 15 ? 5.288 -1.390 -3.242 1.00 94.62 15 A 1 ATOM 114 C CA . PHE A 1 15 ? 5.764 -0.406 -4.212 1.00 93.90 15 A 1 ATOM 115 C C . PHE A 1 15 ? 7.054 0.257 -3.729 1.00 94.13 15 A 1 ATOM 116 O O . PHE A 1 15 ? 8.017 0.359 -4.481 1.00 93.41 15 A 1 ATOM 117 C CB . PHE A 1 15 ? 4.668 0.631 -4.455 1.00 92.66 15 A 1 ATOM 118 C CG . PHE A 1 15 ? 5.005 1.560 -5.594 1.00 88.80 15 A 1 ATOM 119 C CD1 . PHE A 1 15 ? 4.803 1.153 -6.915 1.00 84.91 15 A 1 ATOM 120 C CD2 . PHE A 1 15 ? 5.537 2.823 -5.342 1.00 84.84 15 A 1 ATOM 121 C CE1 . PHE A 1 15 ? 5.132 1.999 -7.971 1.00 84.08 15 A 1 ATOM 122 C CE2 . PHE A 1 15 ? 5.873 3.675 -6.400 1.00 84.49 15 A 1 ATOM 123 C CZ . PHE A 1 15 ? 5.668 3.260 -7.714 1.00 84.17 15 A 1 ATOM 124 N N . HIS A 1 16 ? 7.109 0.661 -2.470 1.00 92.43 16 A 1 ATOM 125 C CA . HIS A 1 16 ? 8.320 1.266 -1.897 1.00 92.48 16 A 1 ATOM 126 C C . HIS A 1 16 ? 9.491 0.280 -1.882 1.00 92.44 16 A 1 ATOM 127 O O . HIS A 1 16 ? 10.635 0.678 -2.076 1.00 89.46 16 A 1 ATOM 128 C CB . HIS A 1 16 ? 8.032 1.764 -0.478 1.00 90.86 16 A 1 ATOM 129 C CG . HIS A 1 16 ? 7.776 3.244 -0.444 1.00 84.17 16 A 1 ATOM 130 N ND1 . HIS A 1 16 ? 8.697 4.178 -0.051 1.00 72.45 16 A 1 ATOM 131 C CD2 . HIS A 1 16 ? 6.646 3.916 -0.777 1.00 72.85 16 A 1 ATOM 132 C CE1 . HIS A 1 16 ? 8.131 5.386 -0.142 1.00 72.54 16 A 1 ATOM 133 N NE2 . HIS A 1 16 ? 6.885 5.272 -0.581 1.00 75.37 16 A 1 ATOM 134 N N . HIS A 1 17 ? 9.216 -1.001 -1.663 1.00 90.06 17 A 1 ATOM 135 C CA . HIS A 1 17 ? 10.268 -2.027 -1.656 1.00 89.99 17 A 1 ATOM 136 C C . HIS A 1 17 ? 10.756 -2.346 -3.075 1.00 90.31 17 A 1 ATOM 137 O O . HIS A 1 17 ? 11.923 -2.685 -3.263 1.00 86.15 17 A 1 ATOM 138 C CB . HIS A 1 17 ? 9.739 -3.290 -0.974 1.00 88.71 17 A 1 ATOM 139 C CG . HIS A 1 17 ? 10.846 -4.236 -0.613 1.00 80.87 17 A 1 ATOM 140 N ND1 . HIS A 1 17 ? 11.361 -5.196 -1.445 1.00 71.06 17 A 1 ATOM 141 C CD2 . HIS A 1 17 ? 11.545 -4.314 0.553 1.00 70.87 17 A 1 ATOM 142 C CE1 . HIS A 1 17 ? 12.341 -5.836 -0.796 1.00 70.16 17 A 1 ATOM 143 N NE2 . HIS A 1 17 ? 12.480 -5.329 0.422 1.00 72.84 17 A 1 ATOM 144 N N . GLY A 1 18 ? 9.886 -2.234 -4.071 1.00 88.02 18 A 1 ATOM 145 C CA . GLY A 1 18 ? 10.244 -2.514 -5.468 1.00 86.57 18 A 1 ATOM 146 C C . GLY A 1 18 ? 10.950 -1.351 -6.151 1.00 86.45 18 A 1 ATOM 147 O O . GLY A 1 18 ? 11.720 -1.563 -7.084 1.00 83.20 18 A 1 ATOM 148 N N . ASP A 1 19 ? 10.709 -0.129 -5.691 1.00 83.94 19 A 1 ATOM 149 C CA . ASP A 1 19 ? 11.300 1.083 -6.279 1.00 83.48 19 A 1 ATOM 150 C C . ASP A 1 19 ? 12.534 1.553 -5.494 1.00 83.05 19 A 1 ATOM 151 O O . ASP A 1 19 ? 12.997 2.675 -5.660 1.00 78.91 19 A 1 ATOM 152 C CB . ASP A 1 19 ? 10.225 2.179 -6.355 1.00 79.89 19 A 1 ATOM 153 C CG . ASP A 1 19 ? 10.340 3.024 -7.608 1.00 71.92 19 A 1 ATOM 154 O OD1 . ASP A 1 19 ? 11.385 3.649 -7.820 1.00 66.12 19 A 1 ATOM 155 O OD2 . ASP A 1 19 ? 9.354 3.069 -8.370 1.00 68.62 19 A 1 ATOM 156 N N . ALA A 1 20 ? 13.071 0.709 -4.641 1.00 81.61 20 A 1 ATOM 157 C CA . ALA A 1 20 ? 14.257 1.049 -3.839 1.00 81.65 20 A 1 ATOM 158 C C . ALA A 1 20 ? 15.539 0.734 -4.617 1.00 78.13 20 A 1 ATOM 159 O O . ALA A 1 20 ? 16.408 1.617 -4.727 1.00 71.77 20 A 1 ATOM 160 C CB . ALA A 1 20 ? 14.214 0.294 -2.512 1.00 73.84 20 A 1 ATOM 161 O OXT . ALA A 1 20 ? 15.660 -0.399 -5.115 1.00 64.22 20 A 1 #