# 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_spkb28811 # _entry.id spkb28811 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "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" "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 LEU 2 1 n MET 3 1 n LEU 4 1 n HIS 5 1 n ALA 6 1 n VAL 7 1 n PRO 8 1 n VAL 9 1 n GLY 10 1 n ILE 11 1 n CYS 12 1 n LEU 13 1 n LEU 14 1 n LEU 15 1 n TRP 16 1 n TYR 17 1 n VAL 18 1 n VAL 19 1 n TYR 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 @ 2025-07-13 09:54:35)" _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 92.46 _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 82.05 1 1 A LEU 2 2 83.28 1 2 A MET 3 2 85.88 1 3 A LEU 4 2 86.14 1 4 A HIS 5 2 82.96 1 5 A ALA 6 2 94.27 1 6 A VAL 7 2 93.84 1 7 A PRO 8 2 94.98 1 8 A VAL 9 2 94.96 1 9 A GLY 10 2 96.77 1 10 A ILE 11 2 95.19 1 11 A CYS 12 2 96.99 1 12 A LEU 13 2 95.60 1 13 A LEU 14 2 96.06 1 14 A LEU 15 2 96.08 1 15 A TRP 16 2 95.19 1 16 A TYR 17 2 95.59 1 17 A VAL 18 2 97.66 1 18 A VAL 19 2 97.39 1 19 A TYR 20 2 94.15 1 20 A GLY 21 2 89.46 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 LEU . 2 A 2 A 3 1 n MET . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n HIS . 5 A 5 A 6 1 n ALA . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n PRO . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n GLY . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n CYS . 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 TRP . 16 A 16 A 17 1 n TYR . 17 A 17 A 18 1 n VAL . 18 A 18 A 19 1 n VAL . 19 A 19 A 20 1 n TYR . 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 ? 11.862 -1.334 10.701 1.00 89.23 1 A 1 ATOM 2 C CA . MET A 1 1 ? 11.639 -2.650 10.069 1.00 90.30 1 A 1 ATOM 3 C C . MET A 1 1 ? 10.214 -2.762 9.533 1.00 91.24 1 A 1 ATOM 4 O O . MET A 1 1 ? 10.005 -3.076 8.362 1.00 88.70 1 A 1 ATOM 5 C CB . MET A 1 1 ? 11.902 -3.773 11.080 1.00 84.47 1 A 1 ATOM 6 C CG . MET A 1 1 ? 13.351 -3.804 11.544 1.00 77.07 1 A 1 ATOM 7 S SD . MET A 1 1 ? 13.657 -5.097 12.752 1.00 72.66 1 A 1 ATOM 8 C CE . MET A 1 1 ? 15.395 -4.830 13.059 1.00 62.69 1 A 1 ATOM 9 N N . LEU A 1 2 ? 9.235 -2.482 10.389 1.00 87.08 2 A 1 ATOM 10 C CA . LEU A 1 2 ? 7.829 -2.550 9.992 1.00 88.73 2 A 1 ATOM 11 C C . LEU A 1 2 ? 7.503 -1.527 8.909 1.00 91.11 2 A 1 ATOM 12 O O . LEU A 1 2 ? 6.624 -1.749 8.076 1.00 88.29 2 A 1 ATOM 13 C CB . LEU A 1 2 ? 6.930 -2.312 11.208 1.00 85.47 2 A 1 ATOM 14 C CG . LEU A 1 2 ? 7.029 -3.401 12.275 1.00 78.71 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? 6.206 -2.995 13.490 1.00 74.46 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? 6.543 -4.733 11.731 1.00 72.42 2 A 1 ATOM 17 N N . MET A 1 3 ? 8.221 -0.402 8.910 1.00 92.48 3 A 1 ATOM 18 C CA . MET A 1 3 ? 8.010 0.655 7.915 1.00 92.77 3 A 1 ATOM 19 C C . MET A 1 3 ? 8.250 0.141 6.498 1.00 93.35 3 A 1 ATOM 20 O O . MET A 1 3 ? 7.570 0.556 5.561 1.00 91.04 3 A 1 ATOM 21 C CB . MET A 1 3 ? 8.933 1.840 8.197 1.00 90.71 3 A 1 ATOM 22 C CG . MET A 1 3 ? 8.567 2.562 9.483 1.00 82.86 3 A 1 ATOM 23 S SD . MET A 1 3 ? 9.657 3.958 9.812 1.00 76.53 3 A 1 ATOM 24 C CE . MET A 1 3 ? 8.900 4.591 11.298 1.00 67.28 3 A 1 ATOM 25 N N . LEU A 1 4 ? 9.193 -0.773 6.346 1.00 90.40 4 A 1 ATOM 26 C CA . LEU A 1 4 ? 9.511 -1.345 5.040 1.00 90.83 4 A 1 ATOM 27 C C . LEU A 1 4 ? 8.319 -2.114 4.479 1.00 92.08 4 A 1 ATOM 28 O O . LEU A 1 4 ? 8.146 -2.202 3.261 1.00 89.64 4 A 1 ATOM 29 C CB . LEU A 1 4 ? 10.722 -2.274 5.157 1.00 89.31 4 A 1 ATOM 30 C CG . LEU A 1 4 ? 12.014 -1.562 5.558 1.00 83.15 4 A 1 ATOM 31 C CD1 . LEU A 1 4 ? 13.116 -2.589 5.779 1.00 77.88 4 A 1 ATOM 32 C CD2 . LEU A 1 4 ? 12.435 -0.567 4.493 1.00 75.86 4 A 1 ATOM 33 N N . HIS A 1 5 ? 7.496 -2.662 5.364 1.00 89.69 5 A 1 ATOM 34 C CA . HIS A 1 5 ? 6.299 -3.393 4.957 1.00 90.36 5 A 1 ATOM 35 C C . HIS A 1 5 ? 5.068 -2.488 4.956 1.00 92.70 5 A 1 ATOM 36 O O . HIS A 1 5 ? 4.135 -2.697 4.176 1.00 91.10 5 A 1 ATOM 37 C CB . HIS A 1 5 ? 6.069 -4.572 5.902 1.00 88.14 5 A 1 ATOM 38 C CG . HIS A 1 5 ? 7.162 -5.598 5.828 1.00 83.95 5 A 1 ATOM 39 N ND1 . HIS A 1 5 ? 8.287 -5.575 6.615 1.00 72.64 5 A 1 ATOM 40 C CD2 . HIS A 1 5 ? 7.281 -6.688 5.035 1.00 73.14 5 A 1 ATOM 41 C CE1 . HIS A 1 5 ? 9.049 -6.616 6.300 1.00 73.22 5 A 1 ATOM 42 N NE2 . HIS A 1 5 ? 8.468 -7.313 5.347 1.00 74.64 5 A 1 ATOM 43 N N . ALA A 1 6 ? 5.057 -1.485 5.829 1.00 93.99 6 A 1 ATOM 44 C CA . ALA A 1 6 ? 3.925 -0.571 5.939 1.00 94.76 6 A 1 ATOM 45 C C . ALA A 1 6 ? 3.782 0.321 4.708 1.00 95.37 6 A 1 ATOM 46 O O . ALA A 1 6 ? 2.666 0.623 4.283 1.00 94.11 6 A 1 ATOM 47 C CB . ALA A 1 6 ? 4.074 0.278 7.195 1.00 93.14 6 A 1 ATOM 48 N N . VAL A 1 7 ? 4.908 0.747 4.133 1.00 95.88 7 A 1 ATOM 49 C CA . VAL A 1 7 ? 4.884 1.612 2.951 1.00 95.94 7 A 1 ATOM 50 C C . VAL A 1 7 ? 4.156 0.952 1.770 1.00 96.53 7 A 1 ATOM 51 O O . VAL A 1 7 ? 3.212 1.538 1.227 1.00 95.98 7 A 1 ATOM 52 C CB . VAL A 1 7 ? 6.310 2.043 2.554 1.00 94.40 7 A 1 ATOM 53 C CG1 . VAL A 1 7 ? 6.305 2.769 1.217 1.00 89.00 7 A 1 ATOM 54 C CG2 . VAL A 1 7 ? 6.896 2.944 3.630 1.00 89.18 7 A 1 ATOM 55 N N . PRO A 1 8 ? 4.562 -0.249 1.349 1.00 95.81 8 A 1 ATOM 56 C CA . PRO A 1 8 ? 3.874 -0.906 0.229 1.00 96.31 8 A 1 ATOM 57 C C . PRO A 1 8 ? 2.419 -1.219 0.552 1.00 96.85 8 A 1 ATOM 58 O O . PRO A 1 8 ? 1.563 -1.162 -0.334 1.00 95.95 8 A 1 ATOM 59 C CB . PRO A 1 8 ? 4.685 -2.185 -0.004 1.00 94.51 8 A 1 ATOM 60 C CG . PRO A 1 8 ? 5.414 -2.413 1.273 1.00 91.37 8 A 1 ATOM 61 C CD . PRO A 1 8 ? 5.691 -1.042 1.820 1.00 94.06 8 A 1 ATOM 62 N N . VAL A 1 9 ? 2.118 -1.532 1.811 1.00 96.59 9 A 1 ATOM 63 C CA . VAL A 1 9 ? 0.741 -1.799 2.226 1.00 96.58 9 A 1 ATOM 64 C C . VAL A 1 9 ? -0.114 -0.552 2.019 1.00 97.13 9 A 1 ATOM 65 O O . VAL A 1 9 ? -1.237 -0.634 1.510 1.00 96.66 9 A 1 ATOM 66 C CB . VAL A 1 9 ? 0.682 -2.254 3.694 1.00 95.37 9 A 1 ATOM 67 C CG1 . VAL A 1 9 ? -0.761 -2.307 4.191 1.00 91.29 9 A 1 ATOM 68 C CG2 . VAL A 1 9 ? 1.325 -3.622 3.832 1.00 91.13 9 A 1 ATOM 69 N N . GLY A 1 10 ? 0.426 0.603 2.403 1.00 96.29 10 A 1 ATOM 70 C CA . GLY A 1 10 ? -0.290 1.861 2.222 1.00 96.58 10 A 1 ATOM 71 C C . GLY A 1 10 ? -0.574 2.148 0.759 1.00 97.33 10 A 1 ATOM 72 O O . GLY A 1 10 ? -1.672 2.582 0.400 1.00 96.89 10 A 1 ATOM 73 N N . ILE A 1 11 ? 0.403 1.892 -0.093 1.00 96.82 11 A 1 ATOM 74 C CA . ILE A 1 11 ? 0.243 2.095 -1.533 1.00 96.94 11 A 1 ATOM 75 C C . ILE A 1 11 ? -0.835 1.157 -2.078 1.00 97.42 11 A 1 ATOM 76 O O . ILE A 1 11 ? -1.674 1.561 -2.889 1.00 97.10 11 A 1 ATOM 77 C CB . ILE A 1 11 ? 1.578 1.872 -2.261 1.00 96.53 11 A 1 ATOM 78 C CG1 . ILE A 1 11 ? 2.600 2.931 -1.823 1.00 94.25 11 A 1 ATOM 79 C CG2 . ILE A 1 11 ? 1.374 1.932 -3.777 1.00 93.46 11 A 1 ATOM 80 C CD1 . ILE A 1 11 ? 4.009 2.648 -2.309 1.00 88.99 11 A 1 ATOM 81 N N . CYS A 1 12 ? -0.820 -0.092 -1.628 1.00 97.77 12 A 1 ATOM 82 C CA . CYS A 1 12 ? -1.814 -1.068 -2.060 1.00 97.77 12 A 1 ATOM 83 C C . CYS A 1 12 ? -3.221 -0.641 -1.641 1.00 98.02 12 A 1 ATOM 84 O O . CYS A 1 12 ? -4.172 -0.796 -2.402 1.00 97.54 12 A 1 ATOM 85 C CB . CYS A 1 12 ? -1.487 -2.441 -1.472 1.00 97.26 12 A 1 ATOM 86 S SG . CYS A 1 12 ? -0.003 -3.175 -2.200 1.00 93.58 12 A 1 ATOM 87 N N . LEU A 1 13 ? -3.347 -0.092 -0.429 1.00 97.55 13 A 1 ATOM 88 C CA . LEU A 1 13 ? -4.640 0.373 0.067 1.00 97.40 13 A 1 ATOM 89 C C . LEU A 1 13 ? -5.143 1.550 -0.761 1.00 97.93 13 A 1 ATOM 90 O O . LEU A 1 13 ? -6.335 1.630 -1.073 1.00 97.74 13 A 1 ATOM 91 C CB . LEU A 1 13 ? -4.521 0.778 1.538 1.00 96.98 13 A 1 ATOM 92 C CG . LEU A 1 13 ? -4.325 -0.397 2.495 1.00 93.24 13 A 1 ATOM 93 C CD1 . LEU A 1 13 ? -4.018 0.116 3.898 1.00 91.61 13 A 1 ATOM 94 C CD2 . LEU A 1 13 ? -5.562 -1.283 2.523 1.00 92.38 13 A 1 ATOM 95 N N . LEU A 1 14 ? -4.240 2.460 -1.132 1.00 97.59 14 A 1 ATOM 96 C CA . LEU A 1 14 ? -4.605 3.606 -1.959 1.00 97.60 14 A 1 ATOM 97 C C . LEU A 1 14 ? -5.075 3.136 -3.331 1.00 97.98 14 A 1 ATOM 98 O O . LEU A 1 14 ? -6.083 3.621 -3.851 1.00 97.80 14 A 1 ATOM 99 C CB . LEU A 1 14 ? -3.410 4.546 -2.108 1.00 97.43 14 A 1 ATOM 100 C CG . LEU A 1 14 ? -3.050 5.308 -0.830 1.00 94.43 14 A 1 ATOM 101 C CD1 . LEU A 1 14 ? -1.734 6.052 -1.016 1.00 92.25 14 A 1 ATOM 102 C CD2 . LEU A 1 14 ? -4.154 6.294 -0.462 1.00 93.37 14 A 1 ATOM 103 N N . LEU A 1 15 ? -4.350 2.196 -3.911 1.00 98.03 15 A 1 ATOM 104 C CA . LEU A 1 15 ? -4.715 1.644 -5.213 1.00 97.93 15 A 1 ATOM 105 C C . LEU A 1 15 ? -6.080 0.963 -5.131 1.00 98.17 15 A 1 ATOM 106 O O . LEU A 1 15 ? -6.926 1.133 -6.009 1.00 97.91 15 A 1 ATOM 107 C CB . LEU A 1 15 ? -3.652 0.640 -5.665 1.00 97.71 15 A 1 ATOM 108 C CG . LEU A 1 15 ? -3.923 0.016 -7.035 1.00 94.02 15 A 1 ATOM 109 C CD1 . LEU A 1 15 ? -3.934 1.082 -8.126 1.00 91.90 15 A 1 ATOM 110 C CD2 . LEU A 1 15 ? -2.864 -1.033 -7.350 1.00 92.96 15 A 1 ATOM 111 N N . TRP A 1 16 ? -6.295 0.202 -4.062 1.00 97.89 16 A 1 ATOM 112 C CA . TRP A 1 16 ? -7.569 -0.485 -3.842 1.00 97.88 16 A 1 ATOM 113 C C . TRP A 1 16 ? -8.709 0.526 -3.737 1.00 98.12 16 A 1 ATOM 114 O O . TRP A 1 16 ? -9.787 0.322 -4.308 1.00 97.74 16 A 1 ATOM 115 C CB . TRP A 1 16 ? -7.490 -1.317 -2.563 1.00 97.58 16 A 1 ATOM 116 C CG . TRP A 1 16 ? -8.741 -2.091 -2.289 1.00 96.40 16 A 1 ATOM 117 C CD1 . TRP A 1 16 ? -9.028 -3.340 -2.736 1.00 93.86 16 A 1 ATOM 118 C CD2 . TRP A 1 16 ? -9.884 -1.668 -1.517 1.00 95.22 16 A 1 ATOM 119 N NE1 . TRP A 1 16 ? -10.276 -3.721 -2.294 1.00 93.11 16 A 1 ATOM 120 C CE2 . TRP A 1 16 ? -10.826 -2.720 -1.546 1.00 94.83 16 A 1 ATOM 121 C CE3 . TRP A 1 16 ? -10.192 -0.501 -0.810 1.00 94.37 16 A 1 ATOM 122 C CZ2 . TRP A 1 16 ? -12.059 -2.621 -0.885 1.00 94.16 16 A 1 ATOM 123 C CZ3 . TRP A 1 16 ? -11.422 -0.404 -0.154 1.00 90.81 16 A 1 ATOM 124 C CH2 . TRP A 1 16 ? -12.337 -1.461 -0.199 1.00 90.66 16 A 1 ATOM 125 N N . TYR A 1 17 ? -8.468 1.621 -3.013 1.00 98.27 17 A 1 ATOM 126 C CA . TYR A 1 17 ? -9.475 2.662 -2.844 1.00 98.28 17 A 1 ATOM 127 C C . TYR A 1 17 ? -9.837 3.304 -4.183 1.00 98.43 17 A 1 ATOM 128 O O . TYR A 1 17 ? -11.004 3.584 -4.450 1.00 98.06 17 A 1 ATOM 129 C CB . TYR A 1 17 ? -8.961 3.726 -1.873 1.00 97.98 17 A 1 ATOM 130 C CG . TYR A 1 17 ? -9.974 4.817 -1.619 1.00 96.37 17 A 1 ATOM 131 C CD1 . TYR A 1 17 ? -11.031 4.614 -0.731 1.00 93.79 17 A 1 ATOM 132 C CD2 . TYR A 1 17 ? -9.879 6.043 -2.274 1.00 94.06 17 A 1 ATOM 133 C CE1 . TYR A 1 17 ? -11.968 5.612 -0.504 1.00 93.03 17 A 1 ATOM 134 C CE2 . TYR A 1 17 ? -10.819 7.043 -2.052 1.00 93.23 17 A 1 ATOM 135 C CZ . TYR A 1 17 ? -11.860 6.824 -1.166 1.00 93.40 17 A 1 ATOM 136 O OH . TYR A 1 17 ? -12.788 7.811 -0.949 1.00 92.13 17 A 1 ATOM 137 N N . VAL A 1 18 ? -8.842 3.534 -5.028 1.00 98.42 18 A 1 ATOM 138 C CA . VAL A 1 18 ? -9.077 4.144 -6.340 1.00 98.33 18 A 1 ATOM 139 C C . VAL A 1 18 ? -9.858 3.205 -7.256 1.00 98.41 18 A 1 ATOM 140 O O . VAL A 1 18 ? -10.744 3.642 -7.997 1.00 98.03 18 A 1 ATOM 141 C CB . VAL A 1 18 ? -7.742 4.536 -7.000 1.00 97.93 18 A 1 ATOM 142 C CG1 . VAL A 1 18 ? -7.952 5.014 -8.432 1.00 96.30 18 A 1 ATOM 143 C CG2 . VAL A 1 18 ? -7.060 5.629 -6.191 1.00 96.18 18 A 1 ATOM 144 N N . VAL A 1 19 ? -9.527 1.921 -7.208 1.00 98.36 19 A 1 ATOM 145 C CA . VAL A 1 19 ? -10.171 0.932 -8.080 1.00 98.23 19 A 1 ATOM 146 C C . VAL A 1 19 ? -11.558 0.530 -7.582 1.00 98.23 19 A 1 ATOM 147 O O . VAL A 1 19 ? -12.495 0.399 -8.379 1.00 97.78 19 A 1 ATOM 148 C CB . VAL A 1 19 ? -9.282 -0.317 -8.217 1.00 97.74 19 A 1 ATOM 149 C CG1 . VAL A 1 19 ? -9.979 -1.399 -9.040 1.00 95.74 19 A 1 ATOM 150 C CG2 . VAL A 1 19 ? -7.956 0.048 -8.873 1.00 95.62 19 A 1 ATOM 151 N N . TYR A 1 20 ? -11.679 0.312 -6.275 1.00 97.95 20 A 1 ATOM 152 C CA . TYR A 1 20 ? -12.933 -0.177 -5.704 1.00 97.66 20 A 1 ATOM 153 C C . TYR A 1 20 ? -13.708 0.899 -4.943 1.00 97.35 20 A 1 ATOM 154 O O . TYR A 1 20 ? -14.865 0.673 -4.583 1.00 95.22 20 A 1 ATOM 155 C CB . TYR A 1 20 ? -12.642 -1.353 -4.765 1.00 96.91 20 A 1 ATOM 156 C CG . TYR A 1 20 ? -12.048 -2.553 -5.474 1.00 95.79 20 A 1 ATOM 157 C CD1 . TYR A 1 20 ? -10.678 -2.671 -5.656 1.00 92.79 20 A 1 ATOM 158 C CD2 . TYR A 1 20 ? -12.876 -3.562 -5.962 1.00 91.95 20 A 1 ATOM 159 C CE1 . TYR A 1 20 ? -10.138 -3.772 -6.311 1.00 91.42 20 A 1 ATOM 160 C CE2 . TYR A 1 20 ? -12.341 -4.667 -6.617 1.00 91.13 20 A 1 ATOM 161 C CZ . TYR A 1 20 ? -10.971 -4.767 -6.787 1.00 91.73 20 A 1 ATOM 162 O OH . TYR A 1 20 ? -10.439 -5.854 -7.433 1.00 89.95 20 A 1 ATOM 163 N N . GLY A 1 21 ? -13.090 2.042 -4.681 1.00 95.02 21 A 1 ATOM 164 C CA . GLY A 1 21 ? -13.724 3.115 -3.911 1.00 92.36 21 A 1 ATOM 165 C C . GLY A 1 21 ? -14.326 4.178 -4.804 1.00 89.08 21 A 1 ATOM 166 O O . GLY A 1 21 ? -15.533 4.475 -4.646 1.00 83.04 21 A 1 ATOM 167 O OXT . GLY A 1 21 ? -13.594 4.734 -5.632 1.00 87.81 21 A 1 #