# 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_spkb22304 # _entry.id spkb22304 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=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" "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 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" "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" "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 ALA 3 1 n ASN 4 1 n VAL 5 1 n GLY 6 1 n PHE 7 1 n LEU 8 1 n THR 9 1 n LEU 10 1 n CYS 11 1 n LEU 12 1 n ALA 13 1 n ILE 14 1 n THR 15 1 n LEU 16 1 n VAL 17 1 n ARG 18 1 n PHE 19 1 n LEU 20 1 n MET 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 @ 2025-07-10 02:52:43)" _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 89.74 _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 81.08 1 1 A GLU 2 2 72.80 1 2 A ALA 3 2 88.79 1 3 A ASN 4 2 86.14 1 4 A VAL 5 2 89.53 1 5 A GLY 6 2 91.64 1 6 A PHE 7 2 92.41 1 7 A LEU 8 2 93.08 1 8 A THR 9 2 93.58 1 9 A LEU 10 2 93.73 1 10 A CYS 11 2 94.06 1 11 A LEU 12 2 93.09 1 12 A ALA 13 2 96.94 1 13 A ILE 14 2 94.69 1 14 A THR 15 2 94.85 1 15 A LEU 16 2 92.16 1 16 A VAL 17 2 95.79 1 17 A ARG 18 2 86.83 1 18 A PHE 19 2 89.48 1 19 A LEU 20 2 91.75 1 20 A MET 21 2 81.58 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 GLU . 2 A 2 A 3 1 n ALA . 3 A 3 A 4 1 n ASN . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n GLY . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n THR . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n CYS . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n ILE . 14 A 14 A 15 1 n THR . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n ARG . 18 A 18 A 19 1 n PHE . 19 A 19 A 20 1 n LEU . 20 A 20 A 21 1 n MET . 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 ? -16.481 1.584 5.928 1.00 85.49 1 A 1 ATOM 2 C CA . MET A 1 1 ? -15.564 0.552 5.384 1.00 88.85 1 A 1 ATOM 3 C C . MET A 1 1 ? -14.120 1.073 5.499 1.00 90.38 1 A 1 ATOM 4 O O . MET A 1 1 ? -13.472 1.344 4.504 1.00 87.17 1 A 1 ATOM 5 C CB . MET A 1 1 ? -16.000 0.227 3.946 1.00 84.43 1 A 1 ATOM 6 C CG . MET A 1 1 ? -15.500 -1.125 3.428 1.00 77.11 1 A 1 ATOM 7 S SD . MET A 1 1 ? -16.296 -1.531 1.843 1.00 70.01 1 A 1 ATOM 8 C CE . MET A 1 1 ? -15.604 -3.147 1.513 1.00 65.23 1 A 1 ATOM 9 N N . GLU A 1 2 ? -13.642 1.283 6.733 1.00 79.69 2 A 1 ATOM 10 C CA . GLU A 1 2 ? -12.354 1.948 7.015 1.00 83.71 2 A 1 ATOM 11 C C . GLU A 1 2 ? -11.156 1.002 6.884 1.00 85.24 2 A 1 ATOM 12 O O . GLU A 1 2 ? -10.051 1.446 6.573 1.00 81.33 2 A 1 ATOM 13 C CB . GLU A 1 2 ? -12.403 2.539 8.424 1.00 78.09 2 A 1 ATOM 14 C CG . GLU A 1 2 ? -13.356 3.731 8.496 1.00 65.83 2 A 1 ATOM 15 C CD . GLU A 1 2 ? -13.488 4.205 9.938 1.00 62.69 2 A 1 ATOM 16 O OE1 . GLU A 1 2 ? -12.753 5.138 10.311 1.00 57.72 2 A 1 ATOM 17 O OE2 . GLU A 1 2 ? -14.307 3.599 10.658 1.00 60.88 2 A 1 ATOM 18 N N . ALA A 1 3 ? -11.366 -0.307 7.048 1.00 87.64 3 A 1 ATOM 19 C CA . ALA A 1 3 ? -10.286 -1.293 6.958 1.00 90.17 3 A 1 ATOM 20 C C . ALA A 1 3 ? -9.612 -1.317 5.571 1.00 91.55 3 A 1 ATOM 21 O O . ALA A 1 3 ? -8.395 -1.474 5.481 1.00 88.06 3 A 1 ATOM 22 C CB . ALA A 1 3 ? -10.862 -2.665 7.321 1.00 86.54 3 A 1 ATOM 23 N N . ASN A 1 4 ? -10.389 -1.109 4.502 1.00 88.50 4 A 1 ATOM 24 C CA . ASN A 1 4 ? -9.849 -1.082 3.144 1.00 92.09 4 A 1 ATOM 25 C C . ASN A 1 4 ? -9.012 0.179 2.893 1.00 93.22 4 A 1 ATOM 26 O O . ASN A 1 4 ? -7.954 0.113 2.271 1.00 91.75 4 A 1 ATOM 27 C CB . ASN A 1 4 ? -11.018 -1.205 2.155 1.00 89.66 4 A 1 ATOM 28 C CG . ASN A 1 4 ? -10.538 -1.586 0.769 1.00 81.97 4 A 1 ATOM 29 O OD1 . ASN A 1 4 ? -9.509 -2.194 0.589 1.00 76.41 4 A 1 ATOM 30 N ND2 . ASN A 1 4 ? -11.298 -1.268 -0.253 1.00 75.50 4 A 1 ATOM 31 N N . VAL A 1 5 ? -9.453 1.322 3.425 1.00 91.28 5 A 1 ATOM 32 C CA . VAL A 1 5 ? -8.714 2.590 3.340 1.00 92.82 5 A 1 ATOM 33 C C . VAL A 1 5 ? -7.408 2.498 4.127 1.00 93.77 5 A 1 ATOM 34 O O . VAL A 1 5 ? -6.357 2.876 3.613 1.00 92.44 5 A 1 ATOM 35 C CB . VAL A 1 5 ? -9.579 3.761 3.833 1.00 90.85 5 A 1 ATOM 36 C CG1 . VAL A 1 5 ? -8.821 5.087 3.765 1.00 82.20 5 A 1 ATOM 37 C CG2 . VAL A 1 5 ? -10.845 3.893 2.983 1.00 83.35 5 A 1 ATOM 38 N N . GLY A 1 6 ? -7.448 1.948 5.330 1.00 90.81 6 A 1 ATOM 39 C CA . GLY A 1 6 ? -6.255 1.719 6.146 1.00 90.96 6 A 1 ATOM 40 C C . GLY A 1 6 ? -5.241 0.807 5.456 1.00 92.61 6 A 1 ATOM 41 O O . GLY A 1 6 ? -4.055 1.131 5.413 1.00 92.17 6 A 1 ATOM 42 N N . PHE A 1 7 ? -5.708 -0.279 4.847 1.00 94.36 7 A 1 ATOM 43 C CA . PHE A 1 7 ? -4.845 -1.198 4.105 1.00 95.16 7 A 1 ATOM 44 C C . PHE A 1 7 ? -4.193 -0.526 2.889 1.00 95.95 7 A 1 ATOM 45 O O . PHE A 1 7 ? -2.984 -0.652 2.688 1.00 95.45 7 A 1 ATOM 46 C CB . PHE A 1 7 ? -5.667 -2.419 3.684 1.00 94.44 7 A 1 ATOM 47 C CG . PHE A 1 7 ? -4.831 -3.459 2.975 1.00 93.39 7 A 1 ATOM 48 C CD1 . PHE A 1 7 ? -4.786 -3.500 1.573 1.00 90.69 7 A 1 ATOM 49 C CD2 . PHE A 1 7 ? -4.060 -4.357 3.723 1.00 90.66 7 A 1 ATOM 50 C CE1 . PHE A 1 7 ? -3.975 -4.436 0.920 1.00 89.44 7 A 1 ATOM 51 C CE2 . PHE A 1 7 ? -3.247 -5.296 3.071 1.00 88.48 7 A 1 ATOM 52 C CZ . PHE A 1 7 ? -3.207 -5.333 1.672 1.00 88.51 7 A 1 ATOM 53 N N . LEU A 1 8 ? -4.970 0.224 2.108 1.00 95.93 8 A 1 ATOM 54 C CA . LEU A 1 8 ? -4.450 0.959 0.954 1.00 96.29 8 A 1 ATOM 55 C C . LEU A 1 8 ? -3.444 2.031 1.380 1.00 96.67 8 A 1 ATOM 56 O O . LEU A 1 8 ? -2.392 2.156 0.759 1.00 96.65 8 A 1 ATOM 57 C CB . LEU A 1 8 ? -5.615 1.586 0.178 1.00 96.14 8 A 1 ATOM 58 C CG . LEU A 1 8 ? -6.449 0.575 -0.618 1.00 90.11 8 A 1 ATOM 59 C CD1 . LEU A 1 8 ? -7.684 1.275 -1.185 1.00 86.27 8 A 1 ATOM 60 C CD2 . LEU A 1 8 ? -5.666 -0.028 -1.780 1.00 86.57 8 A 1 ATOM 61 N N . THR A 1 9 ? -3.721 2.750 2.462 1.00 95.97 9 A 1 ATOM 62 C CA . THR A 1 9 ? -2.809 3.755 3.020 1.00 96.19 9 A 1 ATOM 63 C C . THR A 1 9 ? -1.501 3.118 3.482 1.00 96.52 9 A 1 ATOM 64 O O . THR A 1 9 ? -0.430 3.655 3.203 1.00 96.08 9 A 1 ATOM 65 C CB . THR A 1 9 ? -3.472 4.491 4.189 1.00 95.42 9 A 1 ATOM 66 O OG1 . THR A 1 9 ? -4.680 5.080 3.766 1.00 88.61 9 A 1 ATOM 67 C CG2 . THR A 1 9 ? -2.605 5.630 4.723 1.00 86.29 9 A 1 ATOM 68 N N . LEU A 1 10 ? -1.565 1.960 4.132 1.00 96.55 10 A 1 ATOM 69 C CA . LEU A 1 10 ? -0.372 1.229 4.561 1.00 96.41 10 A 1 ATOM 70 C C . LEU A 1 10 ? 0.465 0.771 3.361 1.00 96.76 10 A 1 ATOM 71 O O . LEU A 1 10 ? 1.678 0.955 3.343 1.00 96.53 10 A 1 ATOM 72 C CB . LEU A 1 10 ? -0.798 0.025 5.418 1.00 96.05 10 A 1 ATOM 73 C CG . LEU A 1 10 ? 0.225 -0.278 6.522 1.00 91.34 10 A 1 ATOM 74 C CD1 . LEU A 1 10 ? -0.193 0.398 7.832 1.00 87.99 10 A 1 ATOM 75 C CD2 . LEU A 1 10 ? 0.326 -1.778 6.766 1.00 88.18 10 A 1 ATOM 76 N N . CYS A 1 11 ? -0.187 0.218 2.338 1.00 95.46 11 A 1 ATOM 77 C CA . CYS A 1 11 ? 0.481 -0.233 1.117 1.00 95.55 11 A 1 ATOM 78 C C . CYS A 1 11 ? 1.160 0.938 0.388 1.00 95.85 11 A 1 ATOM 79 O O . CYS A 1 11 ? 2.306 0.828 -0.050 1.00 95.09 11 A 1 ATOM 80 C CB . CYS A 1 11 ? -0.565 -0.935 0.238 1.00 94.40 11 A 1 ATOM 81 S SG . CYS A 1 11 ? 0.279 -1.904 -1.044 1.00 88.03 11 A 1 ATOM 82 N N . LEU A 1 12 ? 0.481 2.077 0.323 1.00 96.25 12 A 1 ATOM 83 C CA . LEU A 1 12 ? 1.010 3.297 -0.283 1.00 96.32 12 A 1 ATOM 84 C C . LEU A 1 12 ? 2.185 3.856 0.527 1.00 96.92 12 A 1 ATOM 85 O O . LEU A 1 12 ? 3.207 4.209 -0.056 1.00 96.92 12 A 1 ATOM 86 C CB . LEU A 1 12 ? -0.145 4.301 -0.429 1.00 95.96 12 A 1 ATOM 87 C CG . LEU A 1 12 ? 0.124 5.346 -1.521 1.00 88.80 12 A 1 ATOM 88 C CD1 . LEU A 1 12 ? -1.008 5.340 -2.554 1.00 86.44 12 A 1 ATOM 89 C CD2 . LEU A 1 12 ? 0.224 6.748 -0.930 1.00 87.15 12 A 1 ATOM 90 N N . ALA A 1 13 ? 2.091 3.869 1.858 1.00 96.99 13 A 1 ATOM 91 C CA . ALA A 1 13 ? 3.177 4.301 2.735 1.00 97.14 13 A 1 ATOM 92 C C . ALA A 1 13 ? 4.427 3.421 2.572 1.00 97.35 13 A 1 ATOM 93 O O . ALA A 1 13 ? 5.525 3.948 2.417 1.00 96.52 13 A 1 ATOM 94 C CB . ALA A 1 13 ? 2.671 4.300 4.183 1.00 96.68 13 A 1 ATOM 95 N N . ILE A 1 14 ? 4.266 2.104 2.534 1.00 96.55 14 A 1 ATOM 96 C CA . ILE A 1 14 ? 5.378 1.172 2.300 1.00 95.83 14 A 1 ATOM 97 C C . ILE A 1 14 ? 6.014 1.425 0.928 1.00 96.15 14 A 1 ATOM 98 O O . ILE A 1 14 ? 7.241 1.448 0.802 1.00 95.63 14 A 1 ATOM 99 C CB . ILE A 1 14 ? 4.887 -0.285 2.435 1.00 95.55 14 A 1 ATOM 100 C CG1 . ILE A 1 14 ? 4.494 -0.595 3.899 1.00 94.00 14 A 1 ATOM 101 C CG2 . ILE A 1 14 ? 5.967 -1.283 1.974 1.00 93.52 14 A 1 ATOM 102 C CD1 . ILE A 1 14 ? 3.639 -1.857 4.043 1.00 90.33 14 A 1 ATOM 103 N N . THR A 1 15 ? 5.197 1.643 -0.092 1.00 96.52 15 A 1 ATOM 104 C CA . THR A 1 15 ? 5.683 1.931 -1.447 1.00 96.37 15 A 1 ATOM 105 C C . THR A 1 15 ? 6.460 3.251 -1.487 1.00 97.03 15 A 1 ATOM 106 O O . THR A 1 15 ? 7.534 3.303 -2.085 1.00 96.30 15 A 1 ATOM 107 C CB . THR A 1 15 ? 4.520 1.960 -2.448 1.00 95.56 15 A 1 ATOM 108 O OG1 . THR A 1 15 ? 3.811 0.739 -2.397 1.00 91.44 15 A 1 ATOM 109 C CG2 . THR A 1 15 ? 5.008 2.118 -3.891 1.00 90.74 15 A 1 ATOM 110 N N . LEU A 1 16 ? 5.980 4.289 -0.814 1.00 96.08 16 A 1 ATOM 111 C CA . LEU A 1 16 ? 6.666 5.578 -0.708 1.00 95.74 16 A 1 ATOM 112 C C . LEU A 1 16 ? 7.999 5.449 0.031 1.00 96.03 16 A 1 ATOM 113 O O . LEU A 1 16 ? 9.003 5.970 -0.445 1.00 95.78 16 A 1 ATOM 114 C CB . LEU A 1 16 ? 5.759 6.587 0.011 1.00 95.61 16 A 1 ATOM 115 C CG . LEU A 1 16 ? 4.629 7.148 -0.864 1.00 87.85 16 A 1 ATOM 116 C CD1 . LEU A 1 16 ? 3.661 7.943 0.016 1.00 84.67 16 A 1 ATOM 117 C CD2 . LEU A 1 16 ? 5.163 8.076 -1.955 1.00 85.54 16 A 1 ATOM 118 N N . VAL A 1 17 ? 8.036 4.722 1.149 1.00 97.29 17 A 1 ATOM 119 C CA . VAL A 1 17 ? 9.283 4.480 1.894 1.00 96.84 17 A 1 ATOM 120 C C . VAL A 1 17 ? 10.303 3.742 1.023 1.00 96.82 17 A 1 ATOM 121 O O . VAL A 1 17 ? 11.468 4.127 0.991 1.00 95.84 17 A 1 ATOM 122 C CB . VAL A 1 17 ? 8.995 3.710 3.192 1.00 96.22 17 A 1 ATOM 123 C CG1 . VAL A 1 17 ? 10.273 3.253 3.902 1.00 93.49 17 A 1 ATOM 124 C CG2 . VAL A 1 17 ? 8.229 4.593 4.177 1.00 94.03 17 A 1 ATOM 125 N N . ARG A 1 18 ? 9.861 2.731 0.267 1.00 95.69 18 A 1 ATOM 126 C CA . ARG A 1 18 ? 10.735 2.002 -0.667 1.00 95.24 18 A 1 ATOM 127 C C . ARG A 1 18 ? 11.213 2.869 -1.826 1.00 95.73 18 A 1 ATOM 128 O O . ARG A 1 18 ? 12.281 2.596 -2.364 1.00 95.23 18 A 1 ATOM 129 C CB . ARG A 1 18 ? 9.994 0.786 -1.226 1.00 94.69 18 A 1 ATOM 130 C CG . ARG A 1 18 ? 9.848 -0.321 -0.176 1.00 87.71 18 A 1 ATOM 131 C CD . ARG A 1 18 ? 9.012 -1.470 -0.745 1.00 87.05 18 A 1 ATOM 132 N NE . ARG A 1 18 ? 9.740 -2.155 -1.831 1.00 81.82 18 A 1 ATOM 133 C CZ . ARG A 1 18 ? 9.234 -3.067 -2.643 1.00 78.22 18 A 1 ATOM 134 N NH1 . ARG A 1 18 ? 7.991 -3.452 -2.558 1.00 70.25 18 A 1 ATOM 135 N NH2 . ARG A 1 18 ? 9.988 -3.607 -3.559 1.00 73.52 18 A 1 ATOM 136 N N . PHE A 1 19 ? 10.426 3.862 -2.237 1.00 94.00 19 A 1 ATOM 137 C CA . PHE A 1 19 ? 10.802 4.783 -3.311 1.00 93.59 19 A 1 ATOM 138 C C . PHE A 1 19 ? 11.759 5.879 -2.818 1.00 94.51 19 A 1 ATOM 139 O O . PHE A 1 19 ? 12.596 6.352 -3.585 1.00 93.86 19 A 1 ATOM 140 C CB . PHE A 1 19 ? 9.521 5.383 -3.900 1.00 93.78 19 A 1 ATOM 141 C CG . PHE A 1 19 ? 9.773 6.240 -5.118 1.00 89.47 19 A 1 ATOM 142 C CD1 . PHE A 1 19 ? 9.865 7.636 -4.998 1.00 85.84 19 A 1 ATOM 143 C CD2 . PHE A 1 19 ? 9.961 5.635 -6.370 1.00 86.34 19 A 1 ATOM 144 C CE1 . PHE A 1 19 ? 10.140 8.427 -6.126 1.00 85.27 19 A 1 ATOM 145 C CE2 . PHE A 1 19 ? 10.239 6.425 -7.499 1.00 84.22 19 A 1 ATOM 146 C CZ . PHE A 1 19 ? 10.331 7.819 -7.378 1.00 83.40 19 A 1 ATOM 147 N N . LEU A 1 20 ? 11.633 6.266 -1.545 1.00 94.83 20 A 1 ATOM 148 C CA . LEU A 1 20 ? 12.477 7.290 -0.919 1.00 94.40 20 A 1 ATOM 149 C C . LEU A 1 20 ? 13.804 6.729 -0.382 1.00 94.51 20 A 1 ATOM 150 O O . LEU A 1 20 ? 14.721 7.510 -0.131 1.00 93.14 20 A 1 ATOM 151 C CB . LEU A 1 20 ? 11.672 7.961 0.209 1.00 94.14 20 A 1 ATOM 152 C CG . LEU A 1 20 ? 10.531 8.866 -0.288 1.00 91.08 20 A 1 ATOM 153 C CD1 . LEU A 1 20 ? 9.610 9.225 0.883 1.00 86.48 20 A 1 ATOM 154 C CD2 . LEU A 1 20 ? 11.061 10.167 -0.886 1.00 85.46 20 A 1 ATOM 155 N N . MET A 1 21 ? 13.898 5.418 -0.183 1.00 93.06 21 A 1 ATOM 156 C CA . MET A 1 21 ? 15.125 4.722 0.227 1.00 91.33 21 A 1 ATOM 157 C C . MET A 1 21 ? 15.907 4.168 -0.965 1.00 88.13 21 A 1 ATOM 158 O O . MET A 1 21 ? 15.273 3.680 -1.922 1.00 83.81 21 A 1 ATOM 159 C CB . MET A 1 21 ? 14.811 3.601 1.230 1.00 83.83 21 A 1 ATOM 160 C CG . MET A 1 21 ? 14.936 4.090 2.675 1.00 77.48 21 A 1 ATOM 161 S SD . MET A 1 21 ? 14.806 2.730 3.871 1.00 75.03 21 A 1 ATOM 162 C CE . MET A 1 21 ? 15.504 3.557 5.323 1.00 67.50 21 A 1 ATOM 163 O OXT . MET A 1 21 ? 17.160 4.238 -0.876 1.00 74.05 21 A 1 #