# 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_spkb24727 # _entry.id spkb24727 # 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" "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" "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" "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 GLN 2 1 n PHE 3 1 n LEU 4 1 n TRP 5 1 n LEU 6 1 n CYS 7 1 n LEU 8 1 n LEU 9 1 n SER 10 1 n ALA 11 1 n VAL 12 1 n THR 13 1 n LEU 14 1 n GLN 15 1 n PHE 16 1 n THR 17 1 n GLY 18 1 n THR 19 1 n LEU 20 1 n ALA 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 @ 2025-07-06 00:39:24)" _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 85.99 _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 79.47 1 1 A GLN 2 2 80.23 1 2 A PHE 3 2 80.25 1 3 A LEU 4 2 85.72 1 4 A TRP 5 2 82.98 1 5 A LEU 6 2 87.77 1 6 A CYS 7 2 93.66 1 7 A LEU 8 2 87.88 1 8 A LEU 9 2 89.00 1 9 A SER 10 2 91.50 1 10 A ALA 11 2 95.36 1 11 A VAL 12 2 93.31 1 12 A THR 13 2 90.04 1 13 A LEU 14 2 91.89 1 14 A GLN 15 2 85.03 1 15 A PHE 16 2 87.73 1 16 A THR 17 2 87.57 1 17 A GLY 18 2 90.54 1 18 A THR 19 2 82.18 1 19 A LEU 20 2 80.96 1 20 A ALA 21 2 74.76 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 GLN . 2 A 2 A 3 1 n PHE . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n TRP . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n CYS . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n THR . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n GLN . 15 A 15 A 16 1 n PHE . 16 A 16 A 17 1 n THR . 17 A 17 A 18 1 n GLY . 18 A 18 A 19 1 n THR . 19 A 19 A 20 1 n LEU . 20 A 20 A 21 1 n ALA . 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 ? -11.520 -2.560 9.845 1.00 86.47 1 A 1 ATOM 2 C CA . MET A 1 1 ? -10.477 -1.575 10.165 1.00 88.37 1 A 1 ATOM 3 C C . MET A 1 1 ? -9.110 -2.033 9.670 1.00 89.24 1 A 1 ATOM 4 O O . MET A 1 1 ? -8.290 -1.213 9.259 1.00 85.98 1 A 1 ATOM 5 C CB . MET A 1 1 ? -10.419 -1.340 11.679 1.00 81.43 1 A 1 ATOM 6 C CG . MET A 1 1 ? -11.665 -0.639 12.192 1.00 74.95 1 A 1 ATOM 7 S SD . MET A 1 1 ? -11.605 -0.364 13.963 1.00 68.63 1 A 1 ATOM 8 C CE . MET A 1 1 ? -13.117 0.560 14.184 1.00 60.69 1 A 1 ATOM 9 N N . GLN A 1 2 ? -8.887 -3.335 9.699 1.00 89.18 2 A 1 ATOM 10 C CA . GLN A 1 2 ? -7.608 -3.883 9.249 1.00 89.44 2 A 1 ATOM 11 C C . GLN A 1 2 ? -7.350 -3.559 7.782 1.00 90.46 2 A 1 ATOM 12 O O . GLN A 1 2 ? -6.231 -3.222 7.391 1.00 87.97 2 A 1 ATOM 13 C CB . GLN A 1 2 ? -7.583 -5.398 9.459 1.00 85.70 2 A 1 ATOM 14 C CG . GLN A 1 2 ? -7.732 -5.828 10.910 1.00 76.02 2 A 1 ATOM 15 C CD . GLN A 1 2 ? -6.517 -5.470 11.750 1.00 73.10 2 A 1 ATOM 16 O OE1 . GLN A 1 2 ? -5.728 -4.613 11.389 1.00 67.42 2 A 1 ATOM 17 N NE2 . GLN A 1 2 ? -6.351 -6.121 12.879 1.00 62.76 2 A 1 ATOM 18 N N . PHE A 1 3 ? -8.399 -3.650 6.970 1.00 84.94 3 A 1 ATOM 19 C CA . PHE A 1 3 ? -8.267 -3.362 5.543 1.00 86.35 3 A 1 ATOM 20 C C . PHE A 1 3 ? -7.905 -1.900 5.305 1.00 89.61 3 A 1 ATOM 21 O O . PHE A 1 3 ? -7.145 -1.584 4.386 1.00 88.08 3 A 1 ATOM 22 C CB . PHE A 1 3 ? -9.562 -3.714 4.814 1.00 83.52 3 A 1 ATOM 23 C CG . PHE A 1 3 ? -9.429 -3.625 3.320 1.00 79.11 3 A 1 ATOM 24 C CD1 . PHE A 1 3 ? -8.740 -4.601 2.616 1.00 77.14 3 A 1 ATOM 25 C CD2 . PHE A 1 3 ? -9.983 -2.563 2.625 1.00 75.47 3 A 1 ATOM 26 C CE1 . PHE A 1 3 ? -8.607 -4.519 1.239 1.00 73.61 3 A 1 ATOM 27 C CE2 . PHE A 1 3 ? -9.851 -2.474 1.244 1.00 73.83 3 A 1 ATOM 28 C CZ . PHE A 1 3 ? -9.162 -3.455 0.553 1.00 71.04 3 A 1 ATOM 29 N N . LEU A 1 4 ? -8.437 -1.013 6.139 1.00 88.66 4 A 1 ATOM 30 C CA . LEU A 1 4 ? -8.125 0.412 6.031 1.00 89.46 4 A 1 ATOM 31 C C . LEU A 1 4 ? -6.630 0.649 6.221 1.00 91.28 4 A 1 ATOM 32 O O . LEU A 1 4 ? -6.021 1.468 5.529 1.00 91.15 4 A 1 ATOM 33 C CB . LEU A 1 4 ? -8.919 1.209 7.065 1.00 89.44 4 A 1 ATOM 34 C CG . LEU A 1 4 ? -8.693 2.718 6.998 1.00 81.89 4 A 1 ATOM 35 C CD1 . LEU A 1 4 ? -9.131 3.274 5.647 1.00 77.31 4 A 1 ATOM 36 C CD2 . LEU A 1 4 ? -9.448 3.410 8.123 1.00 76.60 4 A 1 ATOM 37 N N . TRP A 1 5 ? -6.043 -0.080 7.148 1.00 89.13 5 A 1 ATOM 38 C CA . TRP A 1 5 ? -4.607 0.002 7.394 1.00 89.98 5 A 1 ATOM 39 C C . TRP A 1 5 ? -3.821 -0.450 6.166 1.00 91.59 5 A 1 ATOM 40 O O . TRP A 1 5 ? -2.806 0.156 5.810 1.00 90.55 5 A 1 ATOM 41 C CB . TRP A 1 5 ? -4.228 -0.850 8.602 1.00 88.89 5 A 1 ATOM 42 C CG . TRP A 1 5 ? -2.756 -0.942 8.805 1.00 84.62 5 A 1 ATOM 43 C CD1 . TRP A 1 5 ? -1.942 0.021 9.316 1.00 79.57 5 A 1 ATOM 44 C CD2 . TRP A 1 5 ? -1.901 -2.048 8.469 1.00 83.28 5 A 1 ATOM 45 N NE1 . TRP A 1 5 ? -0.638 -0.418 9.321 1.00 77.44 5 A 1 ATOM 46 C CE2 . TRP A 1 5 ? -0.580 -1.685 8.812 1.00 81.77 5 A 1 ATOM 47 C CE3 . TRP A 1 5 ? -2.132 -3.310 7.908 1.00 77.32 5 A 1 ATOM 48 C CZ2 . TRP A 1 5 ? 0.497 -2.553 8.610 1.00 79.99 5 A 1 ATOM 49 C CZ3 . TRP A 1 5 ? -1.057 -4.173 7.711 1.00 73.55 5 A 1 ATOM 50 C CH2 . TRP A 1 5 ? 0.240 -3.791 8.056 1.00 74.11 5 A 1 ATOM 51 N N . LEU A 1 6 ? -4.304 -1.497 5.509 1.00 91.15 6 A 1 ATOM 52 C CA . LEU A 1 6 ? -3.664 -1.988 4.291 1.00 91.05 6 A 1 ATOM 53 C C . LEU A 1 6 ? -3.722 -0.940 3.186 1.00 92.89 6 A 1 ATOM 54 O O . LEU A 1 6 ? -2.756 -0.760 2.440 1.00 92.96 6 A 1 ATOM 55 C CB . LEU A 1 6 ? -4.341 -3.281 3.822 1.00 90.76 6 A 1 ATOM 56 C CG . LEU A 1 6 ? -4.141 -4.478 4.749 1.00 83.10 6 A 1 ATOM 57 C CD1 . LEU A 1 6 ? -4.956 -5.665 4.254 1.00 80.19 6 A 1 ATOM 58 C CD2 . LEU A 1 6 ? -2.670 -4.856 4.841 1.00 80.06 6 A 1 ATOM 59 N N . CYS A 1 7 ? -4.850 -0.244 3.089 1.00 94.10 7 A 1 ATOM 60 C CA . CYS A 1 7 ? -4.999 0.823 2.106 1.00 94.68 7 A 1 ATOM 61 C C . CYS A 1 7 ? -3.984 1.936 2.358 1.00 95.34 7 A 1 ATOM 62 O O . CYS A 1 7 ? -3.358 2.441 1.427 1.00 94.48 7 A 1 ATOM 63 C CB . CYS A 1 7 ? -6.419 1.390 2.154 1.00 93.83 7 A 1 ATOM 64 S SG . CYS A 1 7 ? -7.663 0.204 1.607 1.00 89.51 7 A 1 ATOM 65 N N . LEU A 1 8 ? -3.831 2.293 3.616 1.00 90.94 8 A 1 ATOM 66 C CA . LEU A 1 8 ? -2.867 3.319 3.999 1.00 91.67 8 A 1 ATOM 67 C C . LEU A 1 8 ? -1.449 2.870 3.675 1.00 93.13 8 A 1 ATOM 68 O O . LEU A 1 8 ? -0.646 3.643 3.144 1.00 93.20 8 A 1 ATOM 69 C CB . LEU A 1 8 ? -2.994 3.630 5.490 1.00 91.86 8 A 1 ATOM 70 C CG . LEU A 1 8 ? -2.049 4.722 5.989 1.00 82.74 8 A 1 ATOM 71 C CD1 . LEU A 1 8 ? -2.352 6.055 5.313 1.00 79.64 8 A 1 ATOM 72 C CD2 . LEU A 1 8 ? -2.161 4.859 7.500 1.00 79.82 8 A 1 ATOM 73 N N . LEU A 1 9 ? -1.149 1.624 3.979 1.00 93.23 9 A 1 ATOM 74 C CA . LEU A 1 9 ? 0.168 1.056 3.713 1.00 92.74 9 A 1 ATOM 75 C C . LEU A 1 9 ? 0.471 1.058 2.221 1.00 93.85 9 A 1 ATOM 76 O O . LEU A 1 9 ? 1.583 1.394 1.807 1.00 93.92 9 A 1 ATOM 77 C CB . LEU A 1 9 ? 0.245 -0.369 4.264 1.00 92.33 9 A 1 ATOM 78 C CG . LEU A 1 9 ? 1.615 -1.029 4.116 1.00 84.00 9 A 1 ATOM 79 C CD1 . LEU A 1 9 ? 2.669 -0.273 4.912 1.00 80.85 9 A 1 ATOM 80 C CD2 . LEU A 1 9 ? 1.545 -2.478 4.564 1.00 81.09 9 A 1 ATOM 81 N N . SER A 1 10 ? -0.514 0.697 1.411 1.00 94.10 10 A 1 ATOM 82 C CA . SER A 1 10 ? -0.340 0.673 -0.036 1.00 93.98 10 A 1 ATOM 83 C C . SER A 1 10 ? -0.078 2.077 -0.578 1.00 94.64 10 A 1 ATOM 84 O O . SER A 1 10 ? 0.772 2.267 -1.449 1.00 93.69 10 A 1 ATOM 85 C CB . SER A 1 10 ? -1.570 0.064 -0.711 1.00 92.69 10 A 1 ATOM 86 O OG . SER A 1 10 ? -2.691 0.898 -0.579 1.00 79.93 10 A 1 ATOM 87 N N . ALA A 1 11 ? -0.792 3.063 -0.048 1.00 95.44 11 A 1 ATOM 88 C CA . ALA A 1 11 ? -0.609 4.450 -0.463 1.00 95.61 11 A 1 ATOM 89 C C . ALA A 1 11 ? 0.799 4.935 -0.132 1.00 95.97 11 A 1 ATOM 90 O O . ALA A 1 11 ? 1.453 5.578 -0.957 1.00 94.70 11 A 1 ATOM 91 C CB . ALA A 1 11 ? -1.649 5.340 0.214 1.00 95.07 11 A 1 ATOM 92 N N . VAL A 1 12 ? 1.258 4.610 1.066 1.00 95.19 12 A 1 ATOM 93 C CA . VAL A 1 12 ? 2.604 4.983 1.492 1.00 94.83 12 A 1 ATOM 94 C C . VAL A 1 12 ? 3.648 4.299 0.620 1.00 95.06 12 A 1 ATOM 95 O O . VAL A 1 12 ? 4.645 4.912 0.229 1.00 94.00 12 A 1 ATOM 96 C CB . VAL A 1 12 ? 2.832 4.626 2.968 1.00 94.11 12 A 1 ATOM 97 C CG1 . VAL A 1 12 ? 4.286 4.862 3.364 1.00 89.94 12 A 1 ATOM 98 C CG2 . VAL A 1 12 ? 1.916 5.449 3.854 1.00 90.06 12 A 1 ATOM 99 N N . THR A 1 13 ? 3.416 3.035 0.305 1.00 94.12 13 A 1 ATOM 100 C CA . THR A 1 13 ? 4.333 2.268 -0.533 1.00 93.02 13 A 1 ATOM 101 C C . THR A 1 13 ? 4.450 2.889 -1.922 1.00 93.03 13 A 1 ATOM 102 O O . THR A 1 13 ? 5.551 3.036 -2.455 1.00 91.31 13 A 1 ATOM 103 C CB . THR A 1 13 ? 3.868 0.812 -0.658 1.00 91.86 13 A 1 ATOM 104 O OG1 . THR A 1 13 ? 3.797 0.220 0.632 1.00 84.58 13 A 1 ATOM 105 C CG2 . THR A 1 13 ? 4.843 0.009 -1.510 1.00 82.33 13 A 1 ATOM 106 N N . LEU A 1 14 ? 3.321 3.261 -2.504 1.00 95.14 14 A 1 ATOM 107 C CA . LEU A 1 14 ? 3.311 3.882 -3.822 1.00 94.81 14 A 1 ATOM 108 C C . LEU A 1 14 ? 4.028 5.224 -3.798 1.00 95.37 14 A 1 ATOM 109 O O . LEU A 1 14 ? 4.810 5.537 -4.699 1.00 94.66 14 A 1 ATOM 110 C CB . LEU A 1 14 ? 1.871 4.066 -4.303 1.00 94.46 14 A 1 ATOM 111 C CG . LEU A 1 14 ? 1.143 2.766 -4.620 1.00 89.51 14 A 1 ATOM 112 C CD1 . LEU A 1 14 ? -0.324 3.043 -4.907 1.00 85.45 14 A 1 ATOM 113 C CD2 . LEU A 1 14 ? 1.787 2.057 -5.803 1.00 85.68 14 A 1 ATOM 114 N N . GLN A 1 15 ? 3.765 6.004 -2.765 1.00 93.58 15 A 1 ATOM 115 C CA . GLN A 1 15 ? 4.413 7.301 -2.615 1.00 93.06 15 A 1 ATOM 116 C C . GLN A 1 15 ? 5.916 7.145 -2.441 1.00 93.20 15 A 1 ATOM 117 O O . GLN A 1 15 ? 6.701 7.860 -3.066 1.00 90.86 15 A 1 ATOM 118 C CB . GLN A 1 15 ? 3.828 8.048 -1.416 1.00 92.02 15 A 1 ATOM 119 C CG . GLN A 1 15 ? 2.513 8.734 -1.732 1.00 84.33 15 A 1 ATOM 120 C CD . GLN A 1 15 ? 2.709 9.977 -2.576 1.00 78.19 15 A 1 ATOM 121 O OE1 . GLN A 1 15 ? 3.812 10.306 -2.992 1.00 72.05 15 A 1 ATOM 122 N NE2 . GLN A 1 15 ? 1.638 10.700 -2.831 1.00 68.01 15 A 1 ATOM 123 N N . PHE A 1 16 ? 6.308 6.206 -1.603 1.00 92.99 16 A 1 ATOM 124 C CA . PHE A 1 16 ? 7.717 5.949 -1.349 1.00 92.38 16 A 1 ATOM 125 C C . PHE A 1 16 ? 8.419 5.493 -2.617 1.00 93.22 16 A 1 ATOM 126 O O . PHE A 1 16 ? 9.515 5.960 -2.929 1.00 92.21 16 A 1 ATOM 127 C CB . PHE A 1 16 ? 7.864 4.895 -0.258 1.00 91.85 16 A 1 ATOM 128 C CG . PHE A 1 16 ? 9.295 4.650 0.131 1.00 87.04 16 A 1 ATOM 129 C CD1 . PHE A 1 16 ? 9.966 5.544 0.947 1.00 83.14 16 A 1 ATOM 130 C CD2 . PHE A 1 16 ? 9.960 3.527 -0.329 1.00 84.05 16 A 1 ATOM 131 C CE1 . PHE A 1 16 ? 11.282 5.325 1.305 1.00 82.71 16 A 1 ATOM 132 C CE2 . PHE A 1 16 ? 11.286 3.303 0.024 1.00 83.02 16 A 1 ATOM 133 C CZ . PHE A 1 16 ? 11.944 4.202 0.841 1.00 82.47 16 A 1 ATOM 134 N N . THR A 1 17 ? 7.784 4.593 -3.359 1.00 92.88 17 A 1 ATOM 135 C CA . THR A 1 17 ? 8.357 4.082 -4.600 1.00 91.68 17 A 1 ATOM 136 C C . THR A 1 17 ? 8.493 5.194 -5.634 1.00 91.48 17 A 1 ATOM 137 O O . THR A 1 17 ? 9.512 5.295 -6.314 1.00 87.69 17 A 1 ATOM 138 C CB . THR A 1 17 ? 7.496 2.954 -5.177 1.00 89.53 17 A 1 ATOM 139 O OG1 . THR A 1 17 ? 7.382 1.905 -4.218 1.00 81.37 17 A 1 ATOM 140 C CG2 . THR A 1 17 ? 8.125 2.398 -6.446 1.00 78.38 17 A 1 ATOM 141 N N . GLY A 1 18 ? 7.468 6.029 -5.750 1.00 91.45 18 A 1 ATOM 142 C CA . GLY A 1 18 ? 7.489 7.130 -6.703 1.00 90.61 18 A 1 ATOM 143 C C . GLY A 1 18 ? 8.496 8.203 -6.335 1.00 91.28 18 A 1 ATOM 144 O O . GLY A 1 18 ? 9.061 8.859 -7.214 1.00 88.82 18 A 1 ATOM 145 N N . THR A 1 19 ? 8.712 8.388 -5.041 1.00 87.56 19 A 1 ATOM 146 C CA . THR A 1 19 ? 9.657 9.402 -4.570 1.00 86.53 19 A 1 ATOM 147 C C . THR A 1 19 ? 11.094 8.901 -4.636 1.00 86.88 19 A 1 ATOM 148 O O . THR A 1 19 ? 11.989 9.624 -5.074 1.00 83.06 19 A 1 ATOM 149 C CB . THR A 1 19 ? 9.338 9.819 -3.133 1.00 83.97 19 A 1 ATOM 150 O OG1 . THR A 1 19 ? 8.007 10.322 -3.066 1.00 74.75 19 A 1 ATOM 151 C CG2 . THR A 1 19 ? 10.292 10.897 -2.657 1.00 72.48 19 A 1 ATOM 152 N N . LEU A 1 20 ? 11.298 7.670 -4.184 1.00 86.23 20 A 1 ATOM 153 C CA . LEU A 1 20 ? 12.632 7.084 -4.148 1.00 86.18 20 A 1 ATOM 154 C C . LEU A 1 20 ? 13.078 6.598 -5.519 1.00 86.97 20 A 1 ATOM 155 O O . LEU A 1 20 ? 14.232 6.784 -5.910 1.00 83.64 20 A 1 ATOM 156 C CB . LEU A 1 20 ? 12.664 5.929 -3.151 1.00 83.81 20 A 1 ATOM 157 C CG . LEU A 1 20 ? 14.038 5.302 -2.955 1.00 78.47 20 A 1 ATOM 158 C CD1 . LEU A 1 20 ? 15.003 6.305 -2.345 1.00 72.40 20 A 1 ATOM 159 C CD2 . LEU A 1 20 ? 13.929 4.064 -2.081 1.00 70.00 20 A 1 ATOM 160 N N . ALA A 1 21 ? 12.157 5.961 -6.245 1.00 83.29 21 A 1 ATOM 161 C CA . ALA A 1 21 ? 12.461 5.386 -7.546 1.00 80.40 21 A 1 ATOM 162 C C . ALA A 1 21 ? 11.640 6.053 -8.651 1.00 76.63 21 A 1 ATOM 163 O O . ALA A 1 21 ? 10.454 6.342 -8.432 1.00 70.82 21 A 1 ATOM 164 C CB . ALA A 1 21 ? 12.215 3.882 -7.529 1.00 72.48 21 A 1 ATOM 165 O OXT . ALA A 1 21 ? 12.171 6.249 -9.750 1.00 64.93 21 A 1 #