# 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_spkb11404 # _entry.id spkb11404 # 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" "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" "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" "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 ARG 2 1 n ALA 3 1 n ASN 4 1 n SER 5 1 n PRO 6 1 n THR 7 1 n GLN 8 1 n GLY 9 1 n ILE 10 1 n SER 11 1 n LEU 12 1 n LYS 13 1 n MET 14 1 n HIS 15 1 n GLN 16 1 n ALA 17 1 n ARG 18 1 n PRO 19 1 n LEU 20 1 n PHE 21 1 n LEU 22 1 n VAL 23 1 n THR 24 1 n VAL 25 1 n ALA 26 1 n LEU 27 1 n GLN 28 1 n LEU 29 1 n ILE 30 1 n GLY 31 1 n LEU 32 1 n GLY 33 1 n TYR 34 1 n SER 35 # _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 @ 2025-07-03 11:52:28)" _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 76.16 _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 67.72 1 1 A ARG 2 2 57.29 1 2 A ALA 3 2 62.97 1 3 A ASN 4 2 56.60 1 4 A SER 5 2 62.86 1 5 A PRO 6 2 62.99 1 6 A THR 7 2 59.98 1 7 A GLN 8 2 54.57 1 8 A GLY 9 2 69.57 1 9 A ILE 10 2 66.62 1 10 A SER 11 2 66.88 1 11 A LEU 12 2 65.73 1 12 A LYS 13 2 66.77 1 13 A MET 14 2 71.85 1 14 A HIS 15 2 67.25 1 15 A GLN 16 2 71.37 1 16 A ALA 17 2 85.49 1 17 A ARG 18 2 77.88 1 18 A PRO 19 2 89.01 1 19 A LEU 20 2 87.91 1 20 A PHE 21 2 87.27 1 21 A LEU 22 2 88.71 1 22 A VAL 23 2 92.95 1 23 A THR 24 2 91.38 1 24 A VAL 25 2 92.31 1 25 A ALA 26 2 94.25 1 26 A LEU 27 2 90.30 1 27 A GLN 28 2 87.81 1 28 A LEU 29 2 90.04 1 29 A ILE 30 2 90.45 1 30 A GLY 31 2 92.96 1 31 A LEU 32 2 83.90 1 32 A GLY 33 2 84.46 1 33 A TYR 34 2 75.90 1 34 A SER 35 2 71.45 1 35 # _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 ARG . 2 A 2 A 3 1 n ALA . 3 A 3 A 4 1 n ASN . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n PRO . 6 A 6 A 7 1 n THR . 7 A 7 A 8 1 n GLN . 8 A 8 A 9 1 n GLY . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n SER . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n LYS . 13 A 13 A 14 1 n MET . 14 A 14 A 15 1 n HIS . 15 A 15 A 16 1 n GLN . 16 A 16 A 17 1 n ALA . 17 A 17 A 18 1 n ARG . 18 A 18 A 19 1 n PRO . 19 A 19 A 20 1 n LEU . 20 A 20 A 21 1 n PHE . 21 A 21 A 22 1 n LEU . 22 A 22 A 23 1 n VAL . 23 A 23 A 24 1 n THR . 24 A 24 A 25 1 n VAL . 25 A 25 A 26 1 n ALA . 26 A 26 A 27 1 n LEU . 27 A 27 A 28 1 n GLN . 28 A 28 A 29 1 n LEU . 29 A 29 A 30 1 n ILE . 30 A 30 A 31 1 n GLY . 31 A 31 A 32 1 n LEU . 32 A 32 A 33 1 n GLY . 33 A 33 A 34 1 n TYR . 34 A 34 A 35 1 n SER . 35 A 35 # _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 ? -30.944 6.005 2.900 1.00 66.21 1 A 1 ATOM 2 C CA . MET A 1 1 ? -30.000 5.054 2.279 1.00 74.23 1 A 1 ATOM 3 C C . MET A 1 1 ? -28.668 5.773 2.096 1.00 76.23 1 A 1 ATOM 4 O O . MET A 1 1 ? -28.604 6.700 1.306 1.00 72.13 1 A 1 ATOM 5 C CB . MET A 1 1 ? -30.559 4.566 0.931 1.00 69.55 1 A 1 ATOM 6 C CG . MET A 1 1 ? -31.784 3.655 1.127 1.00 66.74 1 A 1 ATOM 7 S SD . MET A 1 1 ? -32.620 3.273 -0.432 1.00 62.55 1 A 1 ATOM 8 C CE . MET A 1 1 ? -33.896 2.132 0.139 1.00 54.11 1 A 1 ATOM 9 N N . ARG A 1 2 ? -27.638 5.467 2.890 1.00 60.91 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -26.293 6.043 2.710 1.00 65.33 2 A 1 ATOM 11 C C . ARG A 1 2 ? -25.641 5.329 1.533 1.00 64.94 2 A 1 ATOM 12 O O . ARG A 1 2 ? -25.389 4.129 1.617 1.00 62.58 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -25.440 5.909 3.991 1.00 62.95 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -25.603 7.107 4.945 1.00 57.49 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -24.704 6.934 6.181 1.00 56.78 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -24.730 8.125 7.062 1.00 53.15 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -24.101 8.261 8.222 1.00 49.99 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -23.382 7.301 8.736 1.00 49.50 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -24.186 9.374 8.893 1.00 46.62 2 A 1 ATOM 20 N N . ALA A 1 3 ? -25.416 6.040 0.433 1.00 63.54 3 A 1 ATOM 21 C CA . ALA A 1 3 ? -24.621 5.543 -0.678 1.00 65.10 3 A 1 ATOM 22 C C . ALA A 1 3 ? -23.192 5.302 -0.165 1.00 64.78 3 A 1 ATOM 23 O O . ALA A 1 3 ? -22.496 6.247 0.201 1.00 59.78 3 A 1 ATOM 24 C CB . ALA A 1 3 ? -24.681 6.563 -1.826 1.00 61.67 3 A 1 ATOM 25 N N . ASN A 1 4 ? -22.778 4.039 -0.079 1.00 59.63 4 A 1 ATOM 26 C CA . ASN A 1 4 ? -21.372 3.700 0.115 1.00 61.47 4 A 1 ATOM 27 C C . ASN A 1 4 ? -20.621 4.209 -1.111 1.00 61.86 4 A 1 ATOM 28 O O . ASN A 1 4 ? -20.720 3.620 -2.189 1.00 56.72 4 A 1 ATOM 29 C CB . ASN A 1 4 ? -21.203 2.181 0.299 1.00 58.11 4 A 1 ATOM 30 C CG . ASN A 1 4 ? -21.301 1.727 1.744 1.00 53.29 4 A 1 ATOM 31 O OD1 . ASN A 1 4 ? -21.264 2.498 2.681 1.00 51.08 4 A 1 ATOM 32 N ND2 . ASN A 1 4 ? -21.402 0.439 1.968 1.00 50.64 4 A 1 ATOM 33 N N . SER A 1 5 ? -19.918 5.323 -0.974 1.00 64.31 5 A 1 ATOM 34 C CA . SER A 1 5 ? -19.126 5.899 -2.054 1.00 66.14 5 A 1 ATOM 35 C C . SER A 1 5 ? -18.118 4.858 -2.546 1.00 66.51 5 A 1 ATOM 36 O O . SER A 1 5 ? -17.357 4.326 -1.730 1.00 62.45 5 A 1 ATOM 37 C CB . SER A 1 5 ? -18.397 7.157 -1.576 1.00 62.25 5 A 1 ATOM 38 O OG . SER A 1 5 ? -19.333 8.144 -1.180 1.00 55.52 5 A 1 ATOM 39 N N . PRO A 1 6 ? -18.056 4.561 -3.862 1.00 62.28 6 A 1 ATOM 40 C CA . PRO A 1 6 ? -17.106 3.595 -4.433 1.00 65.62 6 A 1 ATOM 41 C C . PRO A 1 6 ? -15.648 3.947 -4.108 1.00 68.09 6 A 1 ATOM 42 O O . PRO A 1 6 ? -14.783 3.077 -4.063 1.00 62.74 6 A 1 ATOM 43 C CB . PRO A 1 6 ? -17.394 3.599 -5.942 1.00 61.56 6 A 1 ATOM 44 C CG . PRO A 1 6 ? -18.094 4.928 -6.202 1.00 57.93 6 A 1 ATOM 45 C CD . PRO A 1 6 ? -18.846 5.188 -4.909 1.00 62.68 6 A 1 ATOM 46 N N . THR A 1 7 ? -15.396 5.208 -3.763 1.00 61.79 7 A 1 ATOM 47 C CA . THR A 1 7 ? -14.109 5.745 -3.311 1.00 63.15 7 A 1 ATOM 48 C C . THR A 1 7 ? -13.611 5.118 -1.999 1.00 64.02 7 A 1 ATOM 49 O O . THR A 1 7 ? -12.405 4.950 -1.835 1.00 60.18 7 A 1 ATOM 50 C CB . THR A 1 7 ? -14.217 7.268 -3.127 1.00 60.15 7 A 1 ATOM 51 O OG1 . THR A 1 7 ? -15.185 7.820 -3.990 1.00 54.99 7 A 1 ATOM 52 C CG2 . THR A 1 7 ? -12.902 7.972 -3.431 1.00 55.60 7 A 1 ATOM 53 N N . GLN A 1 8 ? -14.501 4.716 -1.061 1.00 56.93 8 A 1 ATOM 54 C CA . GLN A 1 8 ? -14.089 4.068 0.190 1.00 59.50 8 A 1 ATOM 55 C C . GLN A 1 8 ? -13.532 2.658 -0.043 1.00 60.58 8 A 1 ATOM 56 O O . GLN A 1 8 ? -12.532 2.292 0.573 1.00 58.43 8 A 1 ATOM 57 C CB . GLN A 1 8 ? -15.251 4.019 1.195 1.00 57.71 8 A 1 ATOM 58 C CG . GLN A 1 8 ? -15.293 5.265 2.089 1.00 53.42 8 A 1 ATOM 59 C CD . GLN A 1 8 ? -16.362 5.176 3.174 1.00 51.05 8 A 1 ATOM 60 O OE1 . GLN A 1 8 ? -17.279 4.376 3.126 1.00 46.93 8 A 1 ATOM 61 N NE2 . GLN A 1 8 ? -16.296 5.991 4.202 1.00 46.59 8 A 1 ATOM 62 N N . GLY A 1 9 ? -14.117 1.882 -0.967 1.00 68.80 9 A 1 ATOM 63 C CA . GLY A 1 9 ? -13.618 0.542 -1.307 1.00 69.85 9 A 1 ATOM 64 C C . GLY A 1 9 ? -12.257 0.568 -2.005 1.00 72.01 9 A 1 ATOM 65 O O . GLY A 1 9 ? -11.399 -0.275 -1.736 1.00 67.63 9 A 1 ATOM 66 N N . ILE A 1 10 ? -12.020 1.570 -2.857 1.00 69.07 10 A 1 ATOM 67 C CA . ILE A 1 10 ? -10.734 1.778 -3.541 1.00 70.17 10 A 1 ATOM 68 C C . ILE A 1 10 ? -9.672 2.258 -2.547 1.00 71.82 10 A 1 ATOM 69 O O . ILE A 1 10 ? -8.553 1.743 -2.548 1.00 67.02 10 A 1 ATOM 70 C CB . ILE A 1 10 ? -10.907 2.753 -4.726 1.00 68.49 10 A 1 ATOM 71 C CG1 . ILE A 1 10 ? -11.887 2.171 -5.772 1.00 65.13 10 A 1 ATOM 72 C CG2 . ILE A 1 10 ? -9.546 3.045 -5.390 1.00 62.88 10 A 1 ATOM 73 C CD1 . ILE A 1 10 ? -12.342 3.188 -6.824 1.00 58.40 10 A 1 ATOM 74 N N . SER A 1 11 ? -10.029 3.181 -1.638 1.00 67.34 11 A 1 ATOM 75 C CA . SER A 1 11 ? -9.128 3.691 -0.603 1.00 69.71 11 A 1 ATOM 76 C C . SER A 1 11 ? -8.681 2.587 0.361 1.00 70.92 11 A 1 ATOM 77 O O . SER A 1 11 ? -7.495 2.489 0.667 1.00 69.68 11 A 1 ATOM 78 C CB . SER A 1 11 ? -9.814 4.826 0.155 1.00 66.35 11 A 1 ATOM 79 O OG . SER A 1 11 ? -8.898 5.448 1.035 1.00 57.29 11 A 1 ATOM 80 N N . LEU A 1 12 ? -9.592 1.688 0.777 1.00 69.89 12 A 1 ATOM 81 C CA . LEU A 1 12 ? -9.263 0.562 1.657 1.00 69.22 12 A 1 ATOM 82 C C . LEU A 1 12 ? -8.321 -0.445 0.976 1.00 73.06 12 A 1 ATOM 83 O O . LEU A 1 12 ? -7.347 -0.889 1.582 1.00 69.46 12 A 1 ATOM 84 C CB . LEU A 1 12 ? -10.564 -0.119 2.124 1.00 66.30 12 A 1 ATOM 85 C CG . LEU A 1 12 ? -10.477 -0.608 3.578 1.00 60.15 12 A 1 ATOM 86 C CD1 . LEU A 1 12 ? -10.798 0.536 4.546 1.00 58.64 12 A 1 ATOM 87 C CD2 . LEU A 1 12 ? -11.472 -1.734 3.833 1.00 59.12 12 A 1 ATOM 88 N N . LYS A 1 13 ? -8.563 -0.754 -0.316 1.00 72.14 13 A 1 ATOM 89 C CA . LYS A 1 13 ? -7.673 -1.614 -1.113 1.00 72.67 13 A 1 ATOM 90 C C . LYS A 1 13 ? -6.299 -0.979 -1.338 1.00 73.16 13 A 1 ATOM 91 O O . LYS A 1 13 ? -5.289 -1.667 -1.221 1.00 72.45 13 A 1 ATOM 92 C CB . LYS A 1 13 ? -8.316 -1.973 -2.463 1.00 69.81 13 A 1 ATOM 93 C CG . LYS A 1 13 ? -9.321 -3.122 -2.336 1.00 65.31 13 A 1 ATOM 94 C CD . LYS A 1 13 ? -9.813 -3.558 -3.721 1.00 64.13 13 A 1 ATOM 95 C CE . LYS A 1 13 ? -10.700 -4.803 -3.609 1.00 58.13 13 A 1 ATOM 96 N NZ . LYS A 1 13 ? -11.072 -5.342 -4.945 1.00 53.11 13 A 1 ATOM 97 N N . MET A 1 14 ? -6.226 0.326 -1.615 1.00 79.81 14 A 1 ATOM 98 C CA . MET A 1 14 ? -4.953 1.043 -1.746 1.00 78.85 14 A 1 ATOM 99 C C . MET A 1 14 ? -4.192 1.123 -0.421 1.00 80.49 14 A 1 ATOM 100 O O . MET A 1 14 ? -2.966 1.035 -0.415 1.00 74.91 14 A 1 ATOM 101 C CB . MET A 1 14 ? -5.176 2.452 -2.302 1.00 74.24 14 A 1 ATOM 102 C CG . MET A 1 14 ? -5.435 2.429 -3.813 1.00 68.18 14 A 1 ATOM 103 S SD . MET A 1 14 ? -5.413 4.089 -4.546 1.00 62.66 14 A 1 ATOM 104 C CE . MET A 1 14 ? -5.557 3.666 -6.295 1.00 55.69 14 A 1 ATOM 105 N N . HIS A 1 15 ? -4.900 1.237 0.720 1.00 77.58 15 A 1 ATOM 106 C CA . HIS A 1 15 ? -4.277 1.266 2.043 1.00 75.68 15 A 1 ATOM 107 C C . HIS A 1 15 ? -3.682 -0.094 2.440 1.00 77.08 15 A 1 ATOM 108 O O . HIS A 1 15 ? -2.670 -0.131 3.128 1.00 73.67 15 A 1 ATOM 109 C CB . HIS A 1 15 ? -5.286 1.779 3.075 1.00 72.78 15 A 1 ATOM 110 C CG . HIS A 1 15 ? -4.627 2.598 4.158 1.00 66.45 15 A 1 ATOM 111 N ND1 . HIS A 1 15 ? -4.260 3.925 4.048 1.00 60.08 15 A 1 ATOM 112 C CD2 . HIS A 1 15 ? -4.277 2.186 5.410 1.00 57.93 15 A 1 ATOM 113 C CE1 . HIS A 1 15 ? -3.701 4.296 5.212 1.00 55.52 15 A 1 ATOM 114 N NE2 . HIS A 1 15 ? -3.690 3.267 6.074 1.00 55.71 15 A 1 ATOM 115 N N . GLN A 1 16 ? -4.247 -1.210 1.965 1.00 82.50 16 A 1 ATOM 116 C CA . GLN A 1 16 ? -3.669 -2.550 2.136 1.00 81.17 16 A 1 ATOM 117 C C . GLN A 1 16 ? -2.549 -2.860 1.126 1.00 80.80 16 A 1 ATOM 118 O O . GLN A 1 16 ? -1.603 -3.571 1.460 1.00 77.81 16 A 1 ATOM 119 C CB . GLN A 1 16 ? -4.772 -3.610 2.033 1.00 77.96 16 A 1 ATOM 120 C CG . GLN A 1 16 ? -5.650 -3.651 3.294 1.00 65.99 16 A 1 ATOM 121 C CD . GLN A 1 16 ? -6.663 -4.792 3.254 1.00 62.40 16 A 1 ATOM 122 O OE1 . GLN A 1 16 ? -6.914 -5.419 2.238 1.00 58.42 16 A 1 ATOM 123 N NE2 . GLN A 1 16 ? -7.293 -5.112 4.364 1.00 55.32 16 A 1 ATOM 124 N N . ALA A 1 17 ? -2.611 -2.318 -0.096 1.00 87.17 17 A 1 ATOM 125 C CA . ALA A 1 17 ? -1.576 -2.524 -1.112 1.00 86.54 17 A 1 ATOM 126 C C . ALA A 1 17 ? -0.293 -1.720 -0.831 1.00 87.27 17 A 1 ATOM 127 O O . ALA A 1 17 ? 0.806 -2.190 -1.129 1.00 83.24 17 A 1 ATOM 128 C CB . ALA A 1 17 ? -2.171 -2.173 -2.482 1.00 83.21 17 A 1 ATOM 129 N N . ARG A 1 18 ? -0.411 -0.531 -0.208 1.00 91.53 18 A 1 ATOM 130 C CA . ARG A 1 18 ? 0.733 0.315 0.182 1.00 90.23 18 A 1 ATOM 131 C C . ARG A 1 18 ? 1.763 -0.397 1.068 1.00 91.15 18 A 1 ATOM 132 O O . ARG A 1 18 ? 2.938 -0.351 0.707 1.00 88.58 18 A 1 ATOM 133 C CB . ARG A 1 18 ? 0.247 1.614 0.848 1.00 88.39 18 A 1 ATOM 134 C CG . ARG A 1 18 ? -0.093 2.681 -0.191 1.00 79.87 18 A 1 ATOM 135 C CD . ARG A 1 18 ? -0.708 3.908 0.500 1.00 75.39 18 A 1 ATOM 136 N NE . ARG A 1 18 ? -0.018 5.146 0.124 1.00 70.06 18 A 1 ATOM 137 C CZ . ARG A 1 18 ? -0.332 6.367 0.517 1.00 64.03 18 A 1 ATOM 138 N NH1 . ARG A 1 18 ? -1.349 6.603 1.298 1.00 60.49 18 A 1 ATOM 139 N NH2 . ARG A 1 18 ? 0.389 7.396 0.134 1.00 56.92 18 A 1 ATOM 140 N N . PRO A 1 19 ? 1.395 -1.050 2.189 1.00 90.54 19 A 1 ATOM 141 C CA . PRO A 1 19 ? 2.382 -1.733 3.022 1.00 90.87 19 A 1 ATOM 142 C C . PRO A 1 19 ? 3.042 -2.908 2.296 1.00 92.68 19 A 1 ATOM 143 O O . PRO A 1 19 ? 4.251 -3.072 2.416 1.00 90.45 19 A 1 ATOM 144 C CB . PRO A 1 19 ? 1.632 -2.173 4.285 1.00 87.35 19 A 1 ATOM 145 C CG . PRO A 1 19 ? 0.171 -2.227 3.853 1.00 83.50 19 A 1 ATOM 146 C CD . PRO A 1 19 ? 0.093 -1.113 2.808 1.00 87.65 19 A 1 ATOM 147 N N . LEU A 1 20 ? 2.306 -3.672 1.481 1.00 92.66 20 A 1 ATOM 148 C CA . LEU A 1 20 ? 2.874 -4.767 0.691 1.00 92.96 20 A 1 ATOM 149 C C . LEU A 1 20 ? 3.879 -4.262 -0.348 1.00 94.05 20 A 1 ATOM 150 O O . LEU A 1 20 ? 4.960 -4.834 -0.488 1.00 93.49 20 A 1 ATOM 151 C CB . LEU A 1 20 ? 1.741 -5.547 0.006 1.00 91.96 20 A 1 ATOM 152 C CG . LEU A 1 20 ? 0.886 -6.378 0.974 1.00 83.34 20 A 1 ATOM 153 C CD1 . LEU A 1 20 ? -0.335 -6.924 0.232 1.00 77.58 20 A 1 ATOM 154 C CD2 . LEU A 1 20 ? 1.667 -7.564 1.543 1.00 77.27 20 A 1 ATOM 155 N N . PHE A 1 21 ? 3.553 -3.154 -1.033 1.00 92.93 21 A 1 ATOM 156 C CA . PHE A 1 21 ? 4.464 -2.516 -1.982 1.00 92.69 21 A 1 ATOM 157 C C . PHE A 1 21 ? 5.734 -2.007 -1.292 1.00 93.76 21 A 1 ATOM 158 O O . PHE A 1 21 ? 6.837 -2.278 -1.763 1.00 93.08 21 A 1 ATOM 159 C CB . PHE A 1 21 ? 3.724 -1.389 -2.704 1.00 92.01 21 A 1 ATOM 160 C CG . PHE A 1 21 ? 4.569 -0.703 -3.758 1.00 88.90 21 A 1 ATOM 161 C CD1 . PHE A 1 21 ? 5.207 0.520 -3.478 1.00 82.83 21 A 1 ATOM 162 C CD2 . PHE A 1 21 ? 4.746 -1.312 -5.015 1.00 83.26 21 A 1 ATOM 163 C CE1 . PHE A 1 21 ? 6.016 1.137 -4.452 1.00 79.57 21 A 1 ATOM 164 C CE2 . PHE A 1 21 ? 5.558 -0.695 -5.987 1.00 80.16 21 A 1 ATOM 165 C CZ . PHE A 1 21 ? 6.195 0.527 -5.708 1.00 80.74 21 A 1 ATOM 166 N N . LEU A 1 22 ? 5.603 -1.345 -0.138 1.00 93.63 22 A 1 ATOM 167 C CA . LEU A 1 22 ? 6.749 -0.859 0.636 1.00 93.46 22 A 1 ATOM 168 C C . LEU A 1 22 ? 7.642 -2.003 1.131 1.00 93.85 22 A 1 ATOM 169 O O . LEU A 1 22 ? 8.863 -1.892 1.045 1.00 93.67 22 A 1 ATOM 170 C CB . LEU A 1 22 ? 6.248 -0.027 1.826 1.00 92.69 22 A 1 ATOM 171 C CG . LEU A 1 22 ? 5.700 1.357 1.442 1.00 84.39 22 A 1 ATOM 172 C CD1 . LEU A 1 22 ? 5.026 1.991 2.659 1.00 78.95 22 A 1 ATOM 173 C CD2 . LEU A 1 22 ? 6.805 2.301 0.961 1.00 79.02 22 A 1 ATOM 174 N N . VAL A 1 23 ? 7.054 -3.113 1.595 1.00 94.51 23 A 1 ATOM 175 C CA . VAL A 1 23 ? 7.807 -4.311 2.003 1.00 94.12 23 A 1 ATOM 176 C C . VAL A 1 23 ? 8.557 -4.913 0.814 1.00 94.33 23 A 1 ATOM 177 O O . VAL A 1 23 ? 9.734 -5.237 0.943 1.00 93.85 23 A 1 ATOM 178 C CB . VAL A 1 23 ? 6.872 -5.342 2.660 1.00 93.23 23 A 1 ATOM 179 C CG1 . VAL A 1 23 ? 7.545 -6.704 2.882 1.00 90.62 23 A 1 ATOM 180 C CG2 . VAL A 1 23 ? 6.411 -4.845 4.035 1.00 89.96 23 A 1 ATOM 181 N N . THR A 1 24 ? 7.918 -5.009 -0.361 1.00 93.98 24 A 1 ATOM 182 C CA . THR A 1 24 ? 8.568 -5.529 -1.574 1.00 93.48 24 A 1 ATOM 183 C C . THR A 1 24 ? 9.754 -4.661 -1.994 1.00 93.64 24 A 1 ATOM 184 O O . THR A 1 24 ? 10.832 -5.190 -2.264 1.00 92.96 24 A 1 ATOM 185 C CB . THR A 1 24 ? 7.565 -5.635 -2.730 1.00 92.87 24 A 1 ATOM 186 O OG1 . THR A 1 24 ? 6.465 -6.427 -2.348 1.00 87.60 24 A 1 ATOM 187 C CG2 . THR A 1 24 ? 8.167 -6.296 -3.969 1.00 85.12 24 A 1 ATOM 188 N N . VAL A 1 25 ? 9.587 -3.330 -1.996 1.00 94.18 25 A 1 ATOM 189 C CA . VAL A 1 25 ? 10.670 -2.387 -2.317 1.00 93.40 25 A 1 ATOM 190 C C . VAL A 1 25 ? 11.796 -2.476 -1.285 1.00 93.65 25 A 1 ATOM 191 O O . VAL A 1 25 ? 12.964 -2.526 -1.660 1.00 93.16 25 A 1 ATOM 192 C CB . VAL A 1 25 ? 10.122 -0.949 -2.427 1.00 92.66 25 A 1 ATOM 193 C CG1 . VAL A 1 25 ? 11.231 0.098 -2.575 1.00 89.77 25 A 1 ATOM 194 C CG2 . VAL A 1 25 ? 9.206 -0.811 -3.652 1.00 89.36 25 A 1 ATOM 195 N N . ALA A 1 26 ? 11.474 -2.561 0.012 1.00 94.81 26 A 1 ATOM 196 C CA . ALA A 1 26 ? 12.478 -2.709 1.064 1.00 94.33 26 A 1 ATOM 197 C C . ALA A 1 26 ? 13.285 -4.008 0.909 1.00 94.50 26 A 1 ATOM 198 O O . ALA A 1 26 ? 14.511 -3.977 0.993 1.00 93.70 26 A 1 ATOM 199 C CB . ALA A 1 26 ? 11.781 -2.635 2.427 1.00 93.93 26 A 1 ATOM 200 N N . LEU A 1 27 ? 12.620 -5.136 0.615 1.00 94.53 27 A 1 ATOM 201 C CA . LEU A 1 27 ? 13.288 -6.418 0.362 1.00 93.71 27 A 1 ATOM 202 C C . LEU A 1 27 ? 14.191 -6.362 -0.874 1.00 93.95 27 A 1 ATOM 203 O O . LEU A 1 27 ? 15.291 -6.911 -0.843 1.00 93.40 27 A 1 ATOM 204 C CB . LEU A 1 27 ? 12.230 -7.522 0.202 1.00 92.71 27 A 1 ATOM 205 C CG . LEU A 1 27 ? 11.557 -7.942 1.520 1.00 87.84 27 A 1 ATOM 206 C CD1 . LEU A 1 27 ? 10.360 -8.846 1.213 1.00 82.81 27 A 1 ATOM 207 C CD2 . LEU A 1 27 ? 12.513 -8.713 2.432 1.00 83.44 27 A 1 ATOM 208 N N . GLN A 1 28 ? 13.768 -5.676 -1.944 1.00 94.22 28 A 1 ATOM 209 C CA . GLN A 1 28 ? 14.604 -5.472 -3.130 1.00 93.82 28 A 1 ATOM 210 C C . GLN A 1 28 ? 15.844 -4.629 -2.818 1.00 94.47 28 A 1 ATOM 211 O O . GLN A 1 28 ? 16.940 -4.994 -3.240 1.00 93.58 28 A 1 ATOM 212 C CB . GLN A 1 28 ? 13.789 -4.823 -4.252 1.00 93.31 28 A 1 ATOM 213 C CG . GLN A 1 28 ? 12.859 -5.839 -4.936 1.00 88.37 28 A 1 ATOM 214 C CD . GLN A 1 28 ? 12.020 -5.212 -6.048 1.00 83.58 28 A 1 ATOM 215 O OE1 . GLN A 1 28 ? 11.845 -4.009 -6.157 1.00 75.97 28 A 1 ATOM 216 N NE2 . GLN A 1 28 ? 11.465 -6.011 -6.936 1.00 72.96 28 A 1 ATOM 217 N N . LEU A 1 29 ? 15.707 -3.552 -2.039 1.00 93.45 29 A 1 ATOM 218 C CA . LEU A 1 29 ? 16.837 -2.709 -1.630 1.00 93.03 29 A 1 ATOM 219 C C . LEU A 1 29 ? 17.822 -3.464 -0.727 1.00 93.27 29 A 1 ATOM 220 O O . LEU A 1 29 ? 19.033 -3.342 -0.908 1.00 92.48 29 A 1 ATOM 221 C CB . LEU A 1 29 ? 16.306 -1.455 -0.916 1.00 92.00 29 A 1 ATOM 222 C CG . LEU A 1 29 ? 15.605 -0.448 -1.846 1.00 88.68 29 A 1 ATOM 223 C CD1 . LEU A 1 29 ? 14.923 0.629 -1.002 1.00 83.56 29 A 1 ATOM 224 C CD2 . LEU A 1 29 ? 16.586 0.239 -2.799 1.00 83.88 29 A 1 ATOM 225 N N . ILE A 1 30 ? 17.316 -4.282 0.213 1.00 93.25 30 A 1 ATOM 226 C CA . ILE A 1 30 ? 18.151 -5.138 1.066 1.00 92.66 30 A 1 ATOM 227 C C . ILE A 1 30 ? 18.866 -6.191 0.212 1.00 92.57 30 A 1 ATOM 228 O O . ILE A 1 30 ? 20.074 -6.364 0.351 1.00 91.55 30 A 1 ATOM 229 C CB . ILE A 1 30 ? 17.305 -5.775 2.187 1.00 91.94 30 A 1 ATOM 230 C CG1 . ILE A 1 30 ? 16.810 -4.691 3.176 1.00 90.09 30 A 1 ATOM 231 C CG2 . ILE A 1 30 ? 18.114 -6.844 2.955 1.00 87.63 30 A 1 ATOM 232 C CD1 . ILE A 1 30 ? 15.649 -5.164 4.070 1.00 83.93 30 A 1 ATOM 233 N N . GLY A 1 31 ? 18.147 -6.853 -0.705 1.00 93.74 31 A 1 ATOM 234 C CA . GLY A 1 31 ? 18.741 -7.836 -1.618 1.00 93.25 31 A 1 ATOM 235 C C . GLY A 1 31 ? 19.808 -7.237 -2.536 1.00 93.43 31 A 1 ATOM 236 O O . GLY A 1 31 ? 20.839 -7.867 -2.758 1.00 91.41 31 A 1 ATOM 237 N N . LEU A 1 32 ? 19.609 -5.999 -3.016 1.00 90.53 32 A 1 ATOM 238 C CA . LEU A 1 32 ? 20.586 -5.280 -3.838 1.00 89.85 32 A 1 ATOM 239 C C . LEU A 1 32 ? 21.809 -4.819 -3.028 1.00 89.93 32 A 1 ATOM 240 O O . LEU A 1 32 ? 22.912 -4.789 -3.555 1.00 86.89 32 A 1 ATOM 241 C CB . LEU A 1 32 ? 19.887 -4.077 -4.509 1.00 87.87 32 A 1 ATOM 242 C CG . LEU A 1 32 ? 20.439 -3.764 -5.909 1.00 80.90 32 A 1 ATOM 243 C CD1 . LEU A 1 32 ? 19.816 -4.704 -6.951 1.00 73.13 32 A 1 ATOM 244 C CD2 . LEU A 1 32 ? 20.104 -2.330 -6.311 1.00 72.10 32 A 1 ATOM 245 N N . GLY A 1 33 ? 21.620 -4.473 -1.740 1.00 86.73 33 A 1 ATOM 246 C CA . GLY A 1 33 ? 22.705 -4.066 -0.839 1.00 85.18 33 A 1 ATOM 247 C C . GLY A 1 33 ? 23.538 -5.227 -0.284 1.00 83.90 33 A 1 ATOM 248 O O . GLY A 1 33 ? 24.620 -4.986 0.247 1.00 82.04 33 A 1 ATOM 249 N N . TYR A 1 34 ? 23.036 -6.464 -0.385 1.00 86.53 34 A 1 ATOM 250 C CA . TYR A 1 34 ? 23.730 -7.686 0.043 1.00 84.01 34 A 1 ATOM 251 C C . TYR A 1 34 ? 24.404 -8.444 -1.115 1.00 81.71 34 A 1 ATOM 252 O O . TYR A 1 34 ? 24.971 -9.512 -0.875 1.00 78.48 34 A 1 ATOM 253 C CB . TYR A 1 34 ? 22.758 -8.593 0.821 1.00 81.41 34 A 1 ATOM 254 C CG . TYR A 1 34 ? 22.868 -8.456 2.329 1.00 76.71 34 A 1 ATOM 255 C CD1 . TYR A 1 34 ? 23.716 -9.326 3.043 1.00 73.83 34 A 1 ATOM 256 C CD2 . TYR A 1 34 ? 22.132 -7.480 3.020 1.00 71.13 34 A 1 ATOM 257 C CE1 . TYR A 1 34 ? 23.816 -9.227 4.443 1.00 69.31 34 A 1 ATOM 258 C CE2 . TYR A 1 34 ? 22.231 -7.369 4.422 1.00 68.28 34 A 1 ATOM 259 C CZ . TYR A 1 34 ? 23.071 -8.251 5.133 1.00 69.94 34 A 1 ATOM 260 O OH . TYR A 1 34 ? 23.161 -8.158 6.493 1.00 69.49 34 A 1 ATOM 261 N N . SER A 1 35 ? 24.319 -7.932 -2.346 1.00 80.70 35 A 1 ATOM 262 C CA . SER A 1 35 ? 24.958 -8.514 -3.542 1.00 79.35 35 A 1 ATOM 263 C C . SER A 1 35 ? 26.227 -7.763 -3.911 1.00 72.47 35 A 1 ATOM 264 O O . SER A 1 35 ? 27.161 -8.429 -4.407 1.00 67.00 35 A 1 ATOM 265 C CB . SER A 1 35 ? 23.972 -8.525 -4.710 1.00 72.15 35 A 1 ATOM 266 O OG . SER A 1 35 ? 24.576 -9.246 -5.770 1.00 64.10 35 A 1 ATOM 267 O OXT . SER A 1 35 ? 26.251 -6.534 -3.716 1.00 64.40 35 A 1 #