# 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_spkb28616 # _entry.id spkb28616 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[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" "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" "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 THR 2 1 n ARG 3 1 n PRO 4 1 n SER 5 1 n LEU 6 1 n VAL 7 1 n ARG 8 1 n CYS 9 1 n TYR 10 1 n SER 11 1 n LEU 12 1 n PHE 13 1 n PHE 14 1 n THR 15 1 n ALA 16 1 n LEU 17 1 n ILE 18 1 n VAL 19 1 n MET 20 1 n ALA 21 1 n ILE 22 1 n ILE 23 1 n CYS 24 1 n PRO 25 1 n ALA 26 1 n TRP 27 1 n SER 28 # _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 13:46:20)" _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 87.97 _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 74.73 1 1 A THR 2 2 76.48 1 2 A ARG 3 2 73.59 1 3 A PRO 4 2 85.29 1 4 A SER 5 2 88.84 1 5 A LEU 6 2 87.66 1 6 A VAL 7 2 91.61 1 7 A ARG 8 2 81.73 1 8 A CYS 9 2 92.95 1 9 A TYR 10 2 90.94 1 10 A SER 11 2 93.47 1 11 A LEU 12 2 92.82 1 12 A PHE 13 2 93.28 1 13 A PHE 14 2 93.48 1 14 A THR 15 2 94.03 1 15 A ALA 16 2 96.28 1 16 A LEU 17 2 92.27 1 17 A ILE 18 2 93.90 1 18 A VAL 19 2 93.95 1 19 A MET 20 2 88.41 1 20 A ALA 21 2 94.87 1 21 A ILE 22 2 92.62 1 22 A ILE 23 2 92.17 1 23 A CYS 24 2 92.78 1 24 A PRO 25 2 93.22 1 25 A ALA 26 2 90.57 1 26 A TRP 27 2 76.19 1 27 A SER 28 2 75.97 1 28 # _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 THR . 2 A 2 A 3 1 n ARG . 3 A 3 A 4 1 n PRO . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n ARG . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n TYR . 10 A 10 A 11 1 n SER . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n PHE . 13 A 13 A 14 1 n PHE . 14 A 14 A 15 1 n THR . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n LEU . 17 A 17 A 18 1 n ILE . 18 A 18 A 19 1 n VAL . 19 A 19 A 20 1 n MET . 20 A 20 A 21 1 n ALA . 21 A 21 A 22 1 n ILE . 22 A 22 A 23 1 n ILE . 23 A 23 A 24 1 n CYS . 24 A 24 A 25 1 n PRO . 25 A 25 A 26 1 n ALA . 26 A 26 A 27 1 n TRP . 27 A 27 A 28 1 n SER . 28 A 28 # _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 ? -19.375 10.169 2.714 1.00 81.50 1 A 1 ATOM 2 C CA . MET A 1 1 ? -18.587 11.070 1.845 1.00 82.14 1 A 1 ATOM 3 C C . MET A 1 1 ? -17.255 10.401 1.521 1.00 82.72 1 A 1 ATOM 4 O O . MET A 1 1 ? -16.274 10.609 2.217 1.00 76.68 1 A 1 ATOM 5 C CB . MET A 1 1 ? -18.367 12.421 2.540 1.00 77.17 1 A 1 ATOM 6 C CG . MET A 1 1 ? -19.664 13.225 2.676 1.00 71.17 1 A 1 ATOM 7 S SD . MET A 1 1 ? -19.416 14.742 3.629 1.00 66.79 1 A 1 ATOM 8 C CE . MET A 1 1 ? -21.066 15.450 3.556 1.00 59.71 1 A 1 ATOM 9 N N . THR A 1 2 ? -17.224 9.554 0.525 1.00 81.98 2 A 1 ATOM 10 C CA . THR A 1 2 ? -16.015 8.841 0.107 1.00 81.29 2 A 1 ATOM 11 C C . THR A 1 2 ? -15.294 9.647 -0.969 1.00 82.33 2 A 1 ATOM 12 O O . THR A 1 2 ? -15.794 9.810 -2.079 1.00 78.72 2 A 1 ATOM 13 C CB . THR A 1 2 ? -16.371 7.441 -0.389 1.00 76.98 2 A 1 ATOM 14 O OG1 . THR A 1 2 ? -17.562 7.476 -1.145 1.00 67.85 2 A 1 ATOM 15 C CG2 . THR A 1 2 ? -16.612 6.497 0.781 1.00 66.20 2 A 1 ATOM 16 N N . ARG A 1 3 ? -14.125 10.177 -0.634 1.00 84.63 3 A 1 ATOM 17 C CA . ARG A 1 3 ? -13.275 10.852 -1.618 1.00 86.34 3 A 1 ATOM 18 C C . ARG A 1 3 ? -12.408 9.805 -2.318 1.00 87.32 3 A 1 ATOM 19 O O . ARG A 1 3 ? -11.546 9.222 -1.662 1.00 83.62 3 A 1 ATOM 20 C CB . ARG A 1 3 ? -12.425 11.935 -0.950 1.00 82.29 3 A 1 ATOM 21 C CG . ARG A 1 3 ? -13.259 13.173 -0.599 1.00 72.62 3 A 1 ATOM 22 C CD . ARG A 1 3 ? -12.348 14.293 -0.108 1.00 70.65 3 A 1 ATOM 23 N NE . ARG A 1 3 ? -13.116 15.519 0.171 1.00 65.38 3 A 1 ATOM 24 C CZ . ARG A 1 3 ? -12.601 16.665 0.612 1.00 61.65 3 A 1 ATOM 25 N NH1 . ARG A 1 3 ? -11.320 16.803 0.849 1.00 58.44 3 A 1 ATOM 26 N NH2 . ARG A 1 3 ? -13.373 17.690 0.823 1.00 56.54 3 A 1 ATOM 27 N N . PRO A 1 4 ? -12.597 9.575 -3.621 1.00 88.06 4 A 1 ATOM 28 C CA . PRO A 1 4 ? -11.814 8.586 -4.367 1.00 88.28 4 A 1 ATOM 29 C C . PRO A 1 4 ? -10.317 8.914 -4.370 1.00 90.16 4 A 1 ATOM 30 O O . PRO A 1 4 ? -9.486 8.008 -4.409 1.00 84.97 4 A 1 ATOM 31 C CB . PRO A 1 4 ? -12.422 8.592 -5.779 1.00 83.81 4 A 1 ATOM 32 C CG . PRO A 1 4 ? -13.080 9.955 -5.905 1.00 79.47 4 A 1 ATOM 33 C CD . PRO A 1 4 ? -13.542 10.259 -4.490 1.00 82.27 4 A 1 ATOM 34 N N . SER A 1 5 ? -9.965 10.190 -4.250 1.00 91.43 5 A 1 ATOM 35 C CA . SER A 1 5 ? -8.579 10.638 -4.117 1.00 92.72 5 A 1 ATOM 36 C C . SER A 1 5 ? -7.917 10.134 -2.832 1.00 93.95 5 A 1 ATOM 37 O O . SER A 1 5 ? -6.735 9.793 -2.841 1.00 91.28 5 A 1 ATOM 38 C CB . SER A 1 5 ? -8.529 12.162 -4.164 1.00 89.24 5 A 1 ATOM 39 O OG . SER A 1 5 ? -9.422 12.736 -3.235 1.00 74.41 5 A 1 ATOM 40 N N . LEU A 1 6 ? -8.672 10.026 -1.740 1.00 92.44 6 A 1 ATOM 41 C CA . LEU A 1 6 ? -8.166 9.547 -0.457 1.00 93.42 6 A 1 ATOM 42 C C . LEU A 1 6 ? -7.901 8.042 -0.510 1.00 94.65 6 A 1 ATOM 43 O O . LEU A 1 6 ? -6.861 7.585 -0.040 1.00 93.79 6 A 1 ATOM 44 C CB . LEU A 1 6 ? -9.157 9.947 0.644 1.00 92.22 6 A 1 ATOM 45 C CG . LEU A 1 6 ? -8.527 10.000 2.039 1.00 81.53 6 A 1 ATOM 46 C CD1 . LEU A 1 6 ? -9.227 11.059 2.884 1.00 76.67 6 A 1 ATOM 47 C CD2 . LEU A 1 6 ? -8.639 8.665 2.769 1.00 76.60 6 A 1 ATOM 48 N N . VAL A 1 7 ? -8.789 7.280 -1.152 1.00 93.94 7 A 1 ATOM 49 C CA . VAL A 1 7 ? -8.597 5.839 -1.384 1.00 94.06 7 A 1 ATOM 50 C C . VAL A 1 7 ? -7.348 5.588 -2.231 1.00 94.79 7 A 1 ATOM 51 O O . VAL A 1 7 ? -6.552 4.702 -1.924 1.00 94.14 7 A 1 ATOM 52 C CB . VAL A 1 7 ? -9.836 5.226 -2.053 1.00 92.91 7 A 1 ATOM 53 C CG1 . VAL A 1 7 ? -9.655 3.736 -2.318 1.00 85.15 7 A 1 ATOM 54 C CG2 . VAL A 1 7 ? -11.074 5.417 -1.181 1.00 86.25 7 A 1 ATOM 55 N N . ARG A 1 8 ? -7.131 6.403 -3.256 1.00 94.55 8 A 1 ATOM 56 C CA . ARG A 1 8 ? -5.933 6.320 -4.104 1.00 94.56 8 A 1 ATOM 57 C C . ARG A 1 8 ? -4.663 6.593 -3.299 1.00 95.41 8 A 1 ATOM 58 O O . ARG A 1 8 ? -3.687 5.865 -3.442 1.00 94.79 8 A 1 ATOM 59 C CB . ARG A 1 8 ? -6.085 7.303 -5.271 1.00 93.62 8 A 1 ATOM 60 C CG . ARG A 1 8 ? -4.990 7.165 -6.332 1.00 82.86 8 A 1 ATOM 61 C CD . ARG A 1 8 ? -5.135 5.870 -7.125 1.00 80.04 8 A 1 ATOM 62 N NE . ARG A 1 8 ? -4.134 5.798 -8.203 1.00 71.92 8 A 1 ATOM 63 C CZ . ARG A 1 8 ? -4.035 4.825 -9.089 1.00 67.66 8 A 1 ATOM 64 N NH1 . ARG A 1 8 ? -4.847 3.806 -9.090 1.00 61.81 8 A 1 ATOM 65 N NH2 . ARG A 1 8 ? -3.096 4.861 -9.996 1.00 61.78 8 A 1 ATOM 66 N N . CYS A 1 9 ? -4.686 7.599 -2.438 1.00 94.77 9 A 1 ATOM 67 C CA . CYS A 1 9 ? -3.562 7.942 -1.567 1.00 95.16 9 A 1 ATOM 68 C C . CYS A 1 9 ? -3.267 6.807 -0.575 1.00 95.83 9 A 1 ATOM 69 O O . CYS A 1 9 ? -2.115 6.437 -0.378 1.00 95.00 9 A 1 ATOM 70 C CB . CYS A 1 9 ? -3.881 9.256 -0.845 1.00 93.87 9 A 1 ATOM 71 S SG . CYS A 1 9 ? -2.411 10.308 -0.763 1.00 83.10 9 A 1 ATOM 72 N N . TYR A 1 10 ? -4.312 6.201 -0.018 1.00 95.33 10 A 1 ATOM 73 C CA . TYR A 1 10 ? -4.189 5.079 0.902 1.00 95.40 10 A 1 ATOM 74 C C . TYR A 1 10 ? -3.592 3.847 0.216 1.00 95.87 10 A 1 ATOM 75 O O . TYR A 1 10 ? -2.725 3.185 0.780 1.00 95.79 10 A 1 ATOM 76 C CB . TYR A 1 10 ? -5.565 4.779 1.498 1.00 95.14 10 A 1 ATOM 77 C CG . TYR A 1 10 ? -5.472 3.999 2.785 1.00 90.60 10 A 1 ATOM 78 C CD1 . TYR A 1 10 ? -5.238 4.673 3.998 1.00 87.20 10 A 1 ATOM 79 C CD2 . TYR A 1 10 ? -5.594 2.598 2.787 1.00 87.85 10 A 1 ATOM 80 C CE1 . TYR A 1 10 ? -5.130 3.958 5.193 1.00 86.86 10 A 1 ATOM 81 C CE2 . TYR A 1 10 ? -5.482 1.871 3.980 1.00 87.52 10 A 1 ATOM 82 C CZ . TYR A 1 10 ? -5.249 2.559 5.181 1.00 88.17 10 A 1 ATOM 83 O OH . TYR A 1 10 ? -5.135 1.849 6.352 1.00 85.54 10 A 1 ATOM 84 N N . SER A 1 11 ? -3.994 3.570 -1.018 1.00 96.05 11 A 1 ATOM 85 C CA . SER A 1 11 ? -3.433 2.477 -1.818 1.00 96.04 11 A 1 ATOM 86 C C . SER A 1 11 ? -1.937 2.673 -2.081 1.00 96.52 11 A 1 ATOM 87 O O . SER A 1 11 ? -1.162 1.730 -1.938 1.00 96.08 11 A 1 ATOM 88 C CB . SER A 1 11 ? -4.190 2.371 -3.138 1.00 95.31 11 A 1 ATOM 89 O OG . SER A 1 11 ? -3.719 1.269 -3.890 1.00 80.81 11 A 1 ATOM 90 N N . LEU A 1 12 ? -1.516 3.884 -2.408 1.00 96.58 12 A 1 ATOM 91 C CA . LEU A 1 12 ? -0.101 4.208 -2.597 1.00 96.47 12 A 1 ATOM 92 C C . LEU A 1 12 ? 0.684 4.053 -1.293 1.00 96.96 12 A 1 ATOM 93 O O . LEU A 1 12 ? 1.771 3.481 -1.297 1.00 96.69 12 A 1 ATOM 94 C CB . LEU A 1 12 ? 0.034 5.639 -3.134 1.00 96.28 12 A 1 ATOM 95 C CG . LEU A 1 12 ? -0.379 5.797 -4.600 1.00 88.80 12 A 1 ATOM 96 C CD1 . LEU A 1 12 ? -0.455 7.281 -4.953 1.00 84.56 12 A 1 ATOM 97 C CD2 . LEU A 1 12 ? 0.620 5.126 -5.542 1.00 86.24 12 A 1 ATOM 98 N N . PHE A 1 13 ? 0.124 4.509 -0.184 1.00 96.21 13 A 1 ATOM 99 C CA . PHE A 1 13 ? 0.734 4.369 1.136 1.00 95.96 13 A 1 ATOM 100 C C . PHE A 1 13 ? 0.901 2.902 1.527 1.00 96.26 13 A 1 ATOM 101 O O . PHE A 1 13 ? 1.973 2.493 1.972 1.00 96.08 13 A 1 ATOM 102 C CB . PHE A 1 13 ? -0.121 5.120 2.155 1.00 95.67 13 A 1 ATOM 103 C CG . PHE A 1 13 ? 0.486 5.110 3.535 1.00 93.68 13 A 1 ATOM 104 C CD1 . PHE A 1 13 ? 1.578 5.946 3.827 1.00 90.77 13 A 1 ATOM 105 C CD2 . PHE A 1 13 ? -0.011 4.247 4.523 1.00 91.37 13 A 1 ATOM 106 C CE1 . PHE A 1 13 ? 2.169 5.919 5.097 1.00 89.46 13 A 1 ATOM 107 C CE2 . PHE A 1 13 ? 0.585 4.219 5.797 1.00 90.15 13 A 1 ATOM 108 C CZ . PHE A 1 13 ? 1.676 5.054 6.080 1.00 90.50 13 A 1 ATOM 109 N N . PHE A 1 14 ? -0.125 2.085 1.305 1.00 96.90 14 A 1 ATOM 110 C CA . PHE A 1 14 ? -0.076 0.657 1.590 1.00 96.78 14 A 1 ATOM 111 C C . PHE A 1 14 ? 0.973 -0.052 0.731 1.00 97.05 14 A 1 ATOM 112 O O . PHE A 1 14 ? 1.743 -0.868 1.235 1.00 96.70 14 A 1 ATOM 113 C CB . PHE A 1 14 ? -1.472 0.067 1.381 1.00 96.36 14 A 1 ATOM 114 C CG . PHE A 1 14 ? -1.596 -1.328 1.938 1.00 93.30 14 A 1 ATOM 115 C CD1 . PHE A 1 14 ? -1.672 -1.524 3.326 1.00 91.00 14 A 1 ATOM 116 C CD2 . PHE A 1 14 ? -1.616 -2.439 1.078 1.00 91.50 14 A 1 ATOM 117 C CE1 . PHE A 1 14 ? -1.762 -2.818 3.853 1.00 89.17 14 A 1 ATOM 118 C CE2 . PHE A 1 14 ? -1.705 -3.739 1.604 1.00 89.59 14 A 1 ATOM 119 C CZ . PHE A 1 14 ? -1.776 -3.925 2.993 1.00 89.95 14 A 1 ATOM 120 N N . THR A 1 15 ? 1.060 0.301 -0.545 1.00 96.50 15 A 1 ATOM 121 C CA . THR A 1 15 ? 2.100 -0.222 -1.438 1.00 96.29 15 A 1 ATOM 122 C C . THR A 1 15 ? 3.493 0.171 -0.938 1.00 96.57 15 A 1 ATOM 123 O O . THR A 1 15 ? 4.389 -0.667 -0.923 1.00 95.60 15 A 1 ATOM 124 C CB . THR A 1 15 ? 1.890 0.282 -2.871 1.00 95.65 15 A 1 ATOM 125 O OG1 . THR A 1 15 ? 0.600 -0.052 -3.331 1.00 89.37 15 A 1 ATOM 126 C CG2 . THR A 1 15 ? 2.875 -0.359 -3.851 1.00 88.24 15 A 1 ATOM 127 N N . ALA A 1 16 ? 3.679 1.399 -0.489 1.00 96.87 16 A 1 ATOM 128 C CA . ALA A 1 16 ? 4.953 1.852 0.066 1.00 96.43 16 A 1 ATOM 129 C C . ALA A 1 16 ? 5.347 1.065 1.326 1.00 96.54 16 A 1 ATOM 130 O O . ALA A 1 16 ? 6.515 0.714 1.474 1.00 95.54 16 A 1 ATOM 131 C CB . ALA A 1 16 ? 4.873 3.355 0.347 1.00 96.01 16 A 1 ATOM 132 N N . LEU A 1 17 ? 4.393 0.723 2.192 1.00 95.55 17 A 1 ATOM 133 C CA . LEU A 1 17 ? 4.643 -0.114 3.367 1.00 95.00 17 A 1 ATOM 134 C C . LEU A 1 17 ? 5.114 -1.515 2.977 1.00 95.26 17 A 1 ATOM 135 O O . LEU A 1 17 ? 6.076 -2.017 3.556 1.00 94.81 17 A 1 ATOM 136 C CB . LEU A 1 17 ? 3.370 -0.214 4.218 1.00 94.48 17 A 1 ATOM 137 C CG . LEU A 1 17 ? 3.026 1.048 5.011 1.00 89.09 17 A 1 ATOM 138 C CD1 . LEU A 1 17 ? 1.667 0.853 5.684 1.00 86.80 17 A 1 ATOM 139 C CD2 . LEU A 1 17 ? 4.065 1.344 6.092 1.00 87.14 17 A 1 ATOM 140 N N . ILE A 1 18 ? 4.486 -2.132 1.982 1.00 95.08 18 A 1 ATOM 141 C CA . ILE A 1 18 ? 4.890 -3.449 1.480 1.00 94.64 18 A 1 ATOM 142 C C . ILE A 1 18 ? 6.308 -3.377 0.907 1.00 94.99 18 A 1 ATOM 143 O O . ILE A 1 18 ? 7.144 -4.224 1.220 1.00 94.30 18 A 1 ATOM 144 C CB . ILE A 1 18 ? 3.880 -3.964 0.433 1.00 94.63 18 A 1 ATOM 145 C CG1 . ILE A 1 18 ? 2.516 -4.257 1.091 1.00 93.73 18 A 1 ATOM 146 C CG2 . ILE A 1 18 ? 4.402 -5.245 -0.252 1.00 93.50 18 A 1 ATOM 147 C CD1 . ILE A 1 18 ? 1.381 -4.450 0.084 1.00 90.30 18 A 1 ATOM 148 N N . VAL A 1 19 ? 6.596 -2.363 0.107 1.00 95.30 19 A 1 ATOM 149 C CA . VAL A 1 19 ? 7.932 -2.165 -0.471 1.00 94.72 19 A 1 ATOM 150 C C . VAL A 1 19 ? 8.975 -1.974 0.633 1.00 94.81 19 A 1 ATOM 151 O O . VAL A 1 19 ? 10.038 -2.591 0.575 1.00 94.05 19 A 1 ATOM 152 C CB . VAL A 1 19 ? 7.920 -0.987 -1.463 1.00 94.14 19 A 1 ATOM 153 C CG1 . VAL A 1 19 ? 9.322 -0.609 -1.939 1.00 92.17 19 A 1 ATOM 154 C CG2 . VAL A 1 19 ? 7.102 -1.342 -2.707 1.00 92.48 19 A 1 ATOM 155 N N . MET A 1 20 ? 8.679 -1.192 1.661 1.00 93.87 20 A 1 ATOM 156 C CA . MET A 1 20 ? 9.574 -1.030 2.809 1.00 93.15 20 A 1 ATOM 157 C C . MET A 1 20 ? 9.797 -2.348 3.551 1.00 93.69 20 A 1 ATOM 158 O O . MET A 1 20 ? 10.936 -2.656 3.885 1.00 92.77 20 A 1 ATOM 159 C CB . MET A 1 20 ? 9.045 0.028 3.780 1.00 92.32 20 A 1 ATOM 160 C CG . MET A 1 20 ? 9.429 1.428 3.332 1.00 87.64 20 A 1 ATOM 161 S SD . MET A 1 20 ? 9.762 2.568 4.703 1.00 81.35 20 A 1 ATOM 162 C CE . MET A 1 20 ? 8.097 2.827 5.341 1.00 72.47 20 A 1 ATOM 163 N N . ALA A 1 21 ? 8.753 -3.150 3.752 1.00 95.31 21 A 1 ATOM 164 C CA . ALA A 1 21 ? 8.883 -4.451 4.405 1.00 95.04 21 A 1 ATOM 165 C C . ALA A 1 21 ? 9.753 -5.430 3.601 1.00 95.44 21 A 1 ATOM 166 O O . ALA A 1 21 ? 10.469 -6.239 4.189 1.00 94.13 21 A 1 ATOM 167 C CB . ALA A 1 21 ? 7.480 -5.016 4.640 1.00 94.41 21 A 1 ATOM 168 N N . ILE A 1 22 ? 9.727 -5.350 2.266 1.00 94.74 22 A 1 ATOM 169 C CA . ILE A 1 22 ? 10.552 -6.196 1.396 1.00 94.26 22 A 1 ATOM 170 C C . ILE A 1 22 ? 12.010 -5.719 1.387 1.00 94.48 22 A 1 ATOM 171 O O . ILE A 1 22 ? 12.925 -6.536 1.470 1.00 92.93 22 A 1 ATOM 172 C CB . ILE A 1 22 ? 9.957 -6.237 -0.028 1.00 93.74 22 A 1 ATOM 173 C CG1 . ILE A 1 22 ? 8.593 -6.961 -0.027 1.00 91.53 22 A 1 ATOM 174 C CG2 . ILE A 1 22 ? 10.910 -6.947 -1.011 1.00 91.21 22 A 1 ATOM 175 C CD1 . ILE A 1 22 ? 7.773 -6.726 -1.300 1.00 88.10 22 A 1 ATOM 176 N N . ILE A 1 23 ? 12.226 -4.411 1.272 1.00 95.70 23 A 1 ATOM 177 C CA . ILE A 1 23 ? 13.575 -3.834 1.177 1.00 95.00 23 A 1 ATOM 178 C C . ILE A 1 23 ? 14.277 -3.839 2.538 1.00 95.04 23 A 1 ATOM 179 O O . ILE A 1 23 ? 15.486 -4.065 2.607 1.00 93.68 23 A 1 ATOM 180 C CB . ILE A 1 23 ? 13.514 -2.412 0.572 1.00 93.96 23 A 1 ATOM 181 C CG1 . ILE A 1 23 ? 13.048 -2.481 -0.898 1.00 90.53 23 A 1 ATOM 182 C CG2 . ILE A 1 23 ? 14.882 -1.703 0.646 1.00 89.36 23 A 1 ATOM 183 C CD1 . ILE A 1 23 ? 12.758 -1.114 -1.526 1.00 84.12 23 A 1 ATOM 184 N N . CYS A 1 24 ? 13.533 -3.598 3.608 1.00 95.03 24 A 1 ATOM 185 C CA . CYS A 1 24 ? 14.063 -3.481 4.962 1.00 94.73 24 A 1 ATOM 186 C C . CYS A 1 24 ? 13.415 -4.515 5.901 1.00 95.06 24 A 1 ATOM 187 O O . CYS A 1 24 ? 12.684 -4.146 6.820 1.00 93.38 24 A 1 ATOM 188 C CB . CYS A 1 24 ? 13.898 -2.027 5.429 1.00 92.59 24 A 1 ATOM 189 S SG . CYS A 1 24 ? 15.512 -1.290 5.777 1.00 85.91 24 A 1 ATOM 190 N N . PRO A 1 25 ? 13.689 -5.825 5.713 1.00 94.69 25 A 1 ATOM 191 C CA . PRO A 1 25 ? 13.126 -6.882 6.560 1.00 94.48 25 A 1 ATOM 192 C C . PRO A 1 25 ? 13.612 -6.799 8.009 1.00 94.27 25 A 1 ATOM 193 O O . PRO A 1 25 ? 12.995 -7.376 8.895 1.00 91.54 25 A 1 ATOM 194 C CB . PRO A 1 25 ? 13.550 -8.194 5.888 1.00 92.88 25 A 1 ATOM 195 C CG . PRO A 1 25 ? 14.839 -7.839 5.162 1.00 90.94 25 A 1 ATOM 196 C CD . PRO A 1 25 ? 14.599 -6.398 4.727 1.00 93.76 25 A 1 ATOM 197 N N . ALA A 1 26 ? 14.678 -6.053 8.276 1.00 92.37 26 A 1 ATOM 198 C CA . ALA A 1 26 ? 15.215 -5.837 9.622 1.00 91.31 26 A 1 ATOM 199 C C . ALA A 1 26 ? 14.241 -5.117 10.574 1.00 90.56 26 A 1 ATOM 200 O O . ALA A 1 26 ? 14.459 -5.125 11.783 1.00 88.27 26 A 1 ATOM 201 C CB . ALA A 1 26 ? 16.523 -5.048 9.496 1.00 90.33 26 A 1 ATOM 202 N N . TRP A 1 27 ? 13.187 -4.493 10.019 1.00 86.04 27 A 1 ATOM 203 C CA . TRP A 1 27 ? 12.154 -3.807 10.798 1.00 83.84 27 A 1 ATOM 204 C C . TRP A 1 27 ? 10.917 -4.679 11.049 1.00 83.78 27 A 1 ATOM 205 O O . TRP A 1 27 ? 9.960 -4.208 11.657 1.00 79.61 27 A 1 ATOM 206 C CB . TRP A 1 27 ? 11.790 -2.500 10.097 1.00 82.23 27 A 1 ATOM 207 C CG . TRP A 1 27 ? 12.872 -1.463 10.122 1.00 77.16 27 A 1 ATOM 208 C CD1 . TRP A 1 27 ? 13.992 -1.457 9.374 1.00 72.30 27 A 1 ATOM 209 C CD2 . TRP A 1 27 ? 12.945 -0.270 10.964 1.00 76.42 27 A 1 ATOM 210 N NE1 . TRP A 1 27 ? 14.756 -0.349 9.684 1.00 70.21 27 A 1 ATOM 211 C CE2 . TRP A 1 27 ? 14.149 0.416 10.653 1.00 74.50 27 A 1 ATOM 212 C CE3 . TRP A 1 27 ? 12.102 0.289 11.942 1.00 69.25 27 A 1 ATOM 213 C CZ2 . TRP A 1 27 ? 14.513 1.616 11.293 1.00 73.38 27 A 1 ATOM 214 C CZ3 . TRP A 1 27 ? 12.462 1.492 12.582 1.00 68.91 27 A 1 ATOM 215 C CH2 . TRP A 1 27 ? 13.659 2.147 12.264 1.00 69.06 27 A 1 ATOM 216 N N . SER A 1 28 ? 10.943 -5.918 10.590 1.00 85.17 28 A 1 ATOM 217 C CA . SER A 1 28 ? 9.842 -6.876 10.743 1.00 82.67 28 A 1 ATOM 218 C C . SER A 1 28 ? 10.271 -8.080 11.573 1.00 77.76 28 A 1 ATOM 219 O O . SER A 1 28 ? 9.467 -8.534 12.413 1.00 72.58 28 A 1 ATOM 220 C CB . SER A 1 28 ? 9.341 -7.313 9.371 1.00 76.64 28 A 1 ATOM 221 O OG . SER A 1 28 ? 8.168 -8.077 9.531 1.00 68.60 28 A 1 ATOM 222 O OXT . SER A 1 28 ? 11.419 -8.539 11.344 1.00 68.40 28 A 1 #