data_ma-coffe-slac-c97501_g1_i2 _entry.id ma-coffe-slac-c97501_g1_i2 _entry.ma_collection_id ma-coffe-slac _struct.entry_id 'ma-coffe-slac-c97501_g1_i2' _struct.pdbx_model_details ;Model generated using ColabFold v1.2.0 with AlphaFold producing 5 models with 3 recycles each, without model relaxation, without templates, ranked by pLDDT, starting from an MSA from MMseqs2 (UniRef+Environmental). isoform ID: c97501_g1_i2 peptide length: 118 input MSA size [MMseqs2]: 5172 gene ID: c97501_g1 protein ID: 31244 mRNA has start codon [TransDecoder]: False mRNA has stop codon [TransDecoder]: False Preferred name [EggNOG]: - Description [EggNOG]: - CoFFE preferred name [EggNOG]: STAC3 CoFFE description [EggNOG]: positive regulation of voltage-gated calcium channel activity CoFFE UniProt function: FUNCTION: Required for normal excitation-contraction coupling in skeletal muscle and for normal muscle contraction in response to membrane depolarization. Required for normal Ca(2+) release from the sarcplasmic reticulum, which ultimately leads to muscle contraction. Probably functions via its effects on muscle calcium channels. Increases CACNA1S channel activity, in addition to its role in enhancing the expression of CACNA1S at the cell membrane. Has a redundant role in promoting the expression of the calcium channel CACNA1S at the cell membrane. {ECO:0000250|UniProtKB:Q8BZ71}. average pLDDT [ColabFold]: 66.18 best structural hit [FoldSeek]: AF-Q68F99-F1 structural state %identity [FoldSeek]: 0.218 bit score [FoldSeek]: 262.0 UniProt ID of best structural hit (CoFFE): Q68F99 CoFFE Emapper bit score [EggNOG]: 656.0 CoFFE orthogroups [EggNOG]: 28KQF@1|root, 2QT6I@2759|Eukaryota, 39UKY@33154|Opisthokonta, 3BKHT@33208|Metazoa, 3CUIE@33213|Bilateria, 48BWV@7711|Chordata, 495WE@7742|Vertebrata CoFFE maximum annotation level [EggNOG]: 33208|Metazoa CoFFE PFAM domains [EggNOG]: C1_1, SH3_1, SH3_2, SH3_9, STAC2_u1 best sequence hit bit score [Emapper]: - Orthogroups [EggNOG]: - Maximum annotation level [EggNOG]: - PFAM domains [EggNOG]: - ; _struct.pdbx_structure_determination_methodology computational _struct.title 'CoFFE model and functional annotation for c97501_g1_i2' _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/557bda7/base/mmcif_ma-core.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.4.1 loop_ _citation.id _citation.title _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.page_last _citation.year _citation.pdbx_database_id_PubMed _citation.pdbx_database_id_DOI 1 'ColabFold: making protein folding accessible to all.' 'Nature Methods' 19 679 682 2022 35637307 10.1038/s41592-022-01488-1 2 'MMseqs2 desktop and local web server app for fast, interactive sequence searches.' Bioinformatics 35 2856 2858 2019 30615063 10.1093/bioinformatics/bty1057 3 'Highly accurate protein structure prediction with AlphaFold.' Nature 596 583 589 2021 34265844 10.1038/s41586-021-03819-2 loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal 1 'Mirdita, M.' 1 1 'Schuetze, K.' 2 1 'Moriwaki, Y.' 3 1 'Heo, L.' 4 1 'Ovchinnikov, S.' 5 1 'Steinegger, M.' 6 2 'Mirdita, M.' 7 2 'Steinegger, M.' 8 2 'Soeding, J.' 9 3 'Jumper, J.' 10 3 'Evans, R.' 11 3 'Pritzel, A.' 12 3 'Green, T.' 13 3 'Figurnov, M.' 14 3 'Ronneberger, O.' 15 3 'Tunyasuvunakool, K.' 16 3 'Bates, R.' 17 3 'Zidek, A.' 18 3 'Potapenko, A.' 19 3 'Bridgland, A.' 20 3 'Meyer, C.' 21 3 'Kohl, S.A.A.' 22 3 'Ballard, A.J.' 23 3 'Cowie, A.' 24 3 'Romera-Paredes, B.' 25 3 'Nikolov, S.' 26 3 'Jain, R.' 27 3 'Adler, J.' 28 3 'Back, T.' 29 3 'Petersen, S.' 30 3 'Reiman, D.' 31 3 'Clancy, E.' 32 3 'Zielinski, M.' 33 3 'Steinegger, M.' 34 3 'Pacholska, M.' 35 3 'Berghammer, T.' 36 3 'Bodenstein, S.' 37 3 'Silver, D.' 38 3 'Vinyals, O.' 39 3 'Senior, A.W.' 40 3 'Kavukcuoglu, K.' 41 3 'Kohli, P.' 42 3 'Hassabis, D.' 43 loop_ _software.pdbx_ordinal _software.name _software.classification _software.description _software.version _software.type _software.location _software.citation_id 1 ColabFold 'model building' 'Structure prediction' 1.2.0 package https://github.com/sokrypton/ColabFold 1 2 MMseqs2 'data collection' 'Many-against-Many sequence searching' . package https://github.com/soedinglab/mmseqs2 2 3 AlphaFold 'model building' 'Structure prediction' . package https://github.com/deepmind/alphafold 3 loop_ _ma_software_parameter.parameter_id _ma_software_parameter.group_id _ma_software_parameter.data_type _ma_software_parameter.name _ma_software_parameter.value _ma_software_parameter.description 1 1 boolean use_templates NO . 2 1 boolean use_amber NO . 3 1 string msa_mode 'MMseqs2 (UniRef+Environmental)' . 4 1 string model_type AlphaFold2-ptm . 5 1 integer num_models 5 . 6 1 integer num_recycles 3 . 7 1 integer-csv model_order 3,4,5,1,2 . 8 1 boolean keep_existing_results YES . 9 1 string rank_by plddt . 10 1 string pair_mode unpaired+paired . 11 1 string host_url https://api.colabfold.com . 12 1 float 'stop_at_score' 85.000 . 13 1 float recompile_padding 1.100 . 14 1 boolean recompile_all_models NO . 15 1 string commit 0a7b11137dda693263f2eebd8c83f7b91af301f0 . 16 1 string version 1.2.0 . loop_ _ma_software_group.ordinal_id _ma_software_group.group_id _ma_software_group.software_id _ma_software_group.parameter_group_id 1 1 1 1 2 1 2 . 3 1 3 . loop_ _audit_author.name _audit_author.pdbx_ordinal 'Papadopoulos, Nikolaos' 1 'Ruperti, Fabian' 2 'Musser, Jacob' 3 'Mirdita, Milot' 4 'Steinegger, Martin' 5 'Arendt, Detlev' 6 loop_ _chem_comp.id _chem_comp.type _chem_comp.name _chem_comp.formula _chem_comp.formula_weight _chem_comp.ma_provenance ALA 'L-peptide linking' ALANINE 'C3 H7 N O2' 89.094 'CCD Core' ARG 'L-peptide linking' ARGININE 'C6 H15 N4 O2 1' 175.212 'CCD Core' ASN 'L-peptide linking' ASPARAGINE 'C4 H8 N2 O3' 132.119 'CCD Core' ASP 'L-peptide linking' 'ASPARTIC ACID' 'C4 H7 N O4' 133.103 'CCD Core' CYS 'L-peptide linking' CYSTEINE 'C3 H7 N O2 S' 121.154 'CCD Core' GLN 'L-peptide linking' GLUTAMINE 'C5 H10 N2 O3' 146.146 'CCD Core' GLU 'L-peptide linking' 'GLUTAMIC ACID' 'C5 H9 N O4' 147.130 'CCD Core' GLY 'peptide linking' GLYCINE 'C2 H5 N O2' 75.067 'CCD Core' HIS 'L-peptide linking' HISTIDINE 'C6 H10 N3 O2 1' 156.165 'CCD Core' ILE 'L-peptide linking' ISOLEUCINE 'C6 H13 N O2' 131.175 'CCD Core' LEU 'L-peptide linking' LEUCINE 'C6 H13 N O2' 131.175 'CCD Core' LYS 'L-peptide linking' LYSINE 'C6 H15 N2 O2 1' 147.198 'CCD Core' MET 'L-peptide linking' METHIONINE 'C5 H11 N O2 S' 149.208 'CCD Core' PHE 'L-peptide linking' PHENYLALANINE 'C9 H11 N O2' 165.192 'CCD Core' PRO 'L-peptide linking' PROLINE 'C5 H9 N O2' 115.132 'CCD Core' SER 'L-peptide linking' SERINE 'C3 H7 N O3' 105.093 'CCD Core' THR 'L-peptide linking' THREONINE 'C4 H9 N O3' 119.120 'CCD Core' TRP 'L-peptide linking' TRYPTOPHAN 'C11 H12 N2 O2' 204.229 'CCD Core' TYR 'L-peptide linking' TYROSINE 'C9 H11 N O3' 181.191 'CCD Core' VAL 'L-peptide linking' VALINE 'C5 H11 N O2' 117.148 'CCD Core' loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.details 1 polymer nat 'Spongilla lacustris c97501_g1_i2 protein' 15133.055 1 . loop_ _entity_src_nat.entity_id _entity_src_nat.pdbx_src_id _entity_src_nat.pdbx_ncbi_taxonomy_id _entity_src_nat.pdbx_organism_scientific _entity_src_nat.common_name _entity_src_nat.strain 1 1 6055 'Spongilla lacustris (Freshwater sponge)' . . loop_ _entity_poly.entity_id _entity_poly.type _entity_poly.nstd_linkage _entity_poly.nstd_monomer _entity_poly.pdbx_strand_id _entity_poly.pdbx_seq_one_letter_code _entity_poly.pdbx_seq_one_letter_code_can 1 polypeptide(L) no no A ;FVQSLTNKNHVTNNAVPTVESNVSSKVCTASGEASGDGASTYYKAHDFQIYYCKCPQRCAVCQRLLWNLS QLAMECQVCGVVIHKQCYTTAMKKKCVPSKKMIQKAFGVDLTIAAMMD ; ;FVQSLTNKNHVTNNAVPTVESNVSSKVCTASGEASGDGASTYYKAHDFQIYYCKCPQRCAVCQRLLWNLS QLAMECQVCGVVIHKQCYTTAMKKKCVPSKKMIQKAFGVDLTIAAMMD ; loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 PHE . 1 2 VAL . 1 3 GLN . 1 4 SER . 1 5 LEU . 1 6 THR . 1 7 ASN . 1 8 LYS . 1 9 ASN . 1 10 HIS . 1 11 VAL . 1 12 THR . 1 13 ASN . 1 14 ASN . 1 15 ALA . 1 16 VAL . 1 17 PRO . 1 18 THR . 1 19 VAL . 1 20 GLU . 1 21 SER . 1 22 ASN . 1 23 VAL . 1 24 SER . 1 25 SER . 1 26 LYS . 1 27 VAL . 1 28 CYS . 1 29 THR . 1 30 ALA . 1 31 SER . 1 32 GLY . 1 33 GLU . 1 34 ALA . 1 35 SER . 1 36 GLY . 1 37 ASP . 1 38 GLY . 1 39 ALA . 1 40 SER . 1 41 THR . 1 42 TYR . 1 43 TYR . 1 44 LYS . 1 45 ALA . 1 46 HIS . 1 47 ASP . 1 48 PHE . 1 49 GLN . 1 50 ILE . 1 51 TYR . 1 52 TYR . 1 53 CYS . 1 54 LYS . 1 55 CYS . 1 56 PRO . 1 57 GLN . 1 58 ARG . 1 59 CYS . 1 60 ALA . 1 61 VAL . 1 62 CYS . 1 63 GLN . 1 64 ARG . 1 65 LEU . 1 66 LEU . 1 67 TRP . 1 68 ASN . 1 69 LEU . 1 70 SER . 1 71 GLN . 1 72 LEU . 1 73 ALA . 1 74 MET . 1 75 GLU . 1 76 CYS . 1 77 GLN . 1 78 VAL . 1 79 CYS . 1 80 GLY . 1 81 VAL . 1 82 VAL . 1 83 ILE . 1 84 HIS . 1 85 LYS . 1 86 GLN . 1 87 CYS . 1 88 TYR . 1 89 THR . 1 90 THR . 1 91 ALA . 1 92 MET . 1 93 LYS . 1 94 LYS . 1 95 LYS . 1 96 CYS . 1 97 VAL . 1 98 PRO . 1 99 SER . 1 100 LYS . 1 101 LYS . 1 102 MET . 1 103 ILE . 1 104 GLN . 1 105 LYS . 1 106 ALA . 1 107 PHE . 1 108 GLY . 1 109 VAL . 1 110 ASP . 1 111 LEU . 1 112 THR . 1 113 ILE . 1 114 ALA . 1 115 ALA . 1 116 MET . 1 117 MET . 1 118 ASP . loop_ _struct_asym.id _struct_asym.entity_id _struct_asym.details A 1 . loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code A 1 1 PHE 1 1 PHE PHE A . A 1 2 VAL 2 2 VAL VAL A . A 1 3 GLN 3 3 GLN GLN A . A 1 4 SER 4 4 SER SER A . A 1 5 LEU 5 5 LEU LEU A . A 1 6 THR 6 6 THR THR A . A 1 7 ASN 7 7 ASN ASN A . A 1 8 LYS 8 8 LYS LYS A . A 1 9 ASN 9 9 ASN ASN A . A 1 10 HIS 10 10 HIS HIS A . A 1 11 VAL 11 11 VAL VAL A . A 1 12 THR 12 12 THR THR A . A 1 13 ASN 13 13 ASN ASN A . A 1 14 ASN 14 14 ASN ASN A . A 1 15 ALA 15 15 ALA ALA A . A 1 16 VAL 16 16 VAL VAL A . A 1 17 PRO 17 17 PRO PRO A . A 1 18 THR 18 18 THR THR A . A 1 19 VAL 19 19 VAL VAL A . A 1 20 GLU 20 20 GLU GLU A . A 1 21 SER 21 21 SER SER A . A 1 22 ASN 22 22 ASN ASN A . A 1 23 VAL 23 23 VAL VAL A . A 1 24 SER 24 24 SER SER A . A 1 25 SER 25 25 SER SER A . A 1 26 LYS 26 26 LYS LYS A . A 1 27 VAL 27 27 VAL VAL A . A 1 28 CYS 28 28 CYS CYS A . A 1 29 THR 29 29 THR THR A . A 1 30 ALA 30 30 ALA ALA A . A 1 31 SER 31 31 SER SER A . A 1 32 GLY 32 32 GLY GLY A . A 1 33 GLU 33 33 GLU GLU A . A 1 34 ALA 34 34 ALA ALA A . A 1 35 SER 35 35 SER SER A . A 1 36 GLY 36 36 GLY GLY A . A 1 37 ASP 37 37 ASP ASP A . A 1 38 GLY 38 38 GLY GLY A . A 1 39 ALA 39 39 ALA ALA A . A 1 40 SER 40 40 SER SER A . A 1 41 THR 41 41 THR THR A . A 1 42 TYR 42 42 TYR TYR A . A 1 43 TYR 43 43 TYR TYR A . A 1 44 LYS 44 44 LYS LYS A . A 1 45 ALA 45 45 ALA ALA A . A 1 46 HIS 46 46 HIS HIS A . A 1 47 ASP 47 47 ASP ASP A . A 1 48 PHE 48 48 PHE PHE A . A 1 49 GLN 49 49 GLN GLN A . A 1 50 ILE 50 50 ILE ILE A . A 1 51 TYR 51 51 TYR TYR A . A 1 52 TYR 52 52 TYR TYR A . A 1 53 CYS 53 53 CYS CYS A . A 1 54 LYS 54 54 LYS LYS A . A 1 55 CYS 55 55 CYS CYS A . A 1 56 PRO 56 56 PRO PRO A . A 1 57 GLN 57 57 GLN GLN A . A 1 58 ARG 58 58 ARG ARG A . A 1 59 CYS 59 59 CYS CYS A . A 1 60 ALA 60 60 ALA ALA A . A 1 61 VAL 61 61 VAL VAL A . A 1 62 CYS 62 62 CYS CYS A . A 1 63 GLN 63 63 GLN GLN A . A 1 64 ARG 64 64 ARG ARG A . A 1 65 LEU 65 65 LEU LEU A . A 1 66 LEU 66 66 LEU LEU A . A 1 67 TRP 67 67 TRP TRP A . A 1 68 ASN 68 68 ASN ASN A . A 1 69 LEU 69 69 LEU LEU A . A 1 70 SER 70 70 SER SER A . A 1 71 GLN 71 71 GLN GLN A . A 1 72 LEU 72 72 LEU LEU A . A 1 73 ALA 73 73 ALA ALA A . A 1 74 MET 74 74 MET MET A . A 1 75 GLU 75 75 GLU GLU A . A 1 76 CYS 76 76 CYS CYS A . A 1 77 GLN 77 77 GLN GLN A . A 1 78 VAL 78 78 VAL VAL A . A 1 79 CYS 79 79 CYS CYS A . A 1 80 GLY 80 80 GLY GLY A . A 1 81 VAL 81 81 VAL VAL A . A 1 82 VAL 82 82 VAL VAL A . A 1 83 ILE 83 83 ILE ILE A . A 1 84 HIS 84 84 HIS HIS A . A 1 85 LYS 85 85 LYS LYS A . A 1 86 GLN 86 86 GLN GLN A . A 1 87 CYS 87 87 CYS CYS A . A 1 88 TYR 88 88 TYR TYR A . A 1 89 THR 89 89 THR THR A . A 1 90 THR 90 90 THR THR A . A 1 91 ALA 91 91 ALA ALA A . A 1 92 MET 92 92 MET MET A . A 1 93 LYS 93 93 LYS LYS A . A 1 94 LYS 94 94 LYS LYS A . A 1 95 LYS 95 95 LYS LYS A . A 1 96 CYS 96 96 CYS CYS A . A 1 97 VAL 97 97 VAL VAL A . A 1 98 PRO 98 98 PRO PRO A . A 1 99 SER 99 99 SER SER A . A 1 100 LYS 100 100 LYS LYS A . A 1 101 LYS 101 101 LYS LYS A . A 1 102 MET 102 102 MET MET A . A 1 103 ILE 103 103 ILE ILE A . A 1 104 GLN 104 104 GLN GLN A . A 1 105 LYS 105 105 LYS LYS A . A 1 106 ALA 106 106 ALA ALA A . A 1 107 PHE 107 107 PHE PHE A . A 1 108 GLY 108 108 GLY GLY A . A 1 109 VAL 109 109 VAL VAL A . A 1 110 ASP 110 110 ASP ASP A . A 1 111 LEU 111 111 LEU LEU A . A 1 112 THR 112 112 THR THR A . A 1 113 ILE 113 113 ILE ILE A . A 1 114 ALA 114 114 ALA ALA A . A 1 115 ALA 115 115 ALA ALA A . A 1 116 MET 116 116 MET MET A . A 1 117 MET 117 117 MET MET A . A 1 118 ASP 118 118 ASP ASP A . loop_ _ma_data.id _ma_data.name _ma_data.content_type _ma_data.content_type_other_details 1 'Spongilla lacustris c97501_g1_i2 protein' target . 2 'Model 1 (top ranked model)' 'model coordinates' . 3 UniRef30 'reference database' . 4 'ColabFold DB' 'reference database' . loop_ _ma_data_group.ordinal_id _ma_data_group.group_id _ma_data_group.data_id 1 1 1 2 1 3 3 1 4 4 2 2 loop_ _ma_data_ref_db.data_id _ma_data_ref_db.name _ma_data_ref_db.location_url _ma_data_ref_db.version _ma_data_ref_db.release_date 3 UniRef30 http://wwwuser.gwdg.de/~compbiol/colabfold/uniref30_2103.tar.gz 2021_03 . 4 'ColabFold DB' http://wwwuser.gwdg.de/~compbiol/colabfold/colabfold_envdb_202108.tar.gz 2021_08 . loop_ _ma_target_entity.entity_id _ma_target_entity.data_id _ma_target_entity.origin 1 1 designed loop_ _ma_target_entity_instance.asym_id _ma_target_entity_instance.entity_id _ma_target_entity_instance.details A 1 . loop_ _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id _ma_protocol_step.method_type _ma_protocol_step.step_name _ma_protocol_step.details _ma_protocol_step.software_group_id _ma_protocol_step.input_data_group_id _ma_protocol_step.output_data_group_id 1 1 1 modeling . 'Model generated using ColabFold v1.2.0 with AlphaFold producing 5 models with 3 recycles each, without model relaxation, without templates, ranked by pLDDT, starting from an MSA from MMseqs2 (UniRef+Environmental).' 1 1 2 loop_ _ma_model_list.ordinal_id _ma_model_list.model_id _ma_model_list.model_group_id _ma_model_list.model_name _ma_model_list.model_group_name _ma_model_list.data_id _ma_model_list.model_type _ma_model_list.model_type_other_details 1 1 1 'Model 1 (top ranked model)' . 2 'Ab initio model' . 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_seq_id _atom_site.auth_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.label_asym_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.label_entity_id _atom_site.auth_asym_id _atom_site.B_iso_or_equiv _atom_site.pdbx_PDB_model_num ATOM 1 N N . PHE 1 1 ? A -15.825 10.032 -37.423 1.000 1 A 37.660 1 ATOM 2 C CA . PHE 1 1 ? A -15.511 11.395 -37.836 1.000 1 A 37.660 1 ATOM 3 C C . PHE 1 1 ? A -16.089 12.405 -36.851 1.000 1 A 37.660 1 ATOM 4 O O . PHE 1 1 ? A -17.302 12.448 -36.638 1.000 1 A 37.660 1 ATOM 5 C CB . PHE 1 1 ? A -16.048 11.669 -39.244 1.000 1 A 37.660 1 ATOM 6 C CG . PHE 1 1 ? A -14.978 11.737 -40.299 1.000 1 A 37.660 1 ATOM 7 C CD1 . PHE 1 1 ? A -14.424 12.957 -40.669 1.000 1 A 37.660 1 ATOM 8 C CD2 . PHE 1 1 ? A -14.524 10.581 -40.921 1.000 1 A 37.660 1 ATOM 9 C CE1 . PHE 1 1 ? A -13.432 13.023 -41.646 1.000 1 A 37.660 1 ATOM 10 C CE2 . PHE 1 1 ? A -13.534 10.640 -41.898 1.000 1 A 37.660 1 ATOM 11 C CZ . PHE 1 1 ? A -12.990 11.862 -42.259 1.000 1 A 37.660 1 ATOM 12 N N . VAL 2 2 ? A -15.566 12.468 -35.555 1.000 1 A 42.680 1 ATOM 13 C CA . VAL 2 2 ? A -15.726 13.825 -35.043 1.000 1 A 42.680 1 ATOM 14 C C . VAL 2 2 ? A -14.701 14.085 -33.941 1.000 1 A 42.680 1 ATOM 15 O O . VAL 2 2 ? A -14.544 13.272 -33.026 1.000 1 A 42.680 1 ATOM 16 C CB . VAL 2 2 ? A -17.156 14.066 -34.509 1.000 1 A 42.680 1 ATOM 17 C CG1 . VAL 2 2 ? A -18.156 14.145 -35.662 1.000 1 A 42.680 1 ATOM 18 C CG2 . VAL 2 2 ? A -17.552 12.964 -33.529 1.000 1 A 42.680 1 ATOM 19 N N . GLN 3 3 ? A -13.565 14.704 -34.394 1.000 1 A 38.010 1 ATOM 20 C CA . GLN 3 3 ? A -12.768 15.918 -34.253 1.000 1 A 38.010 1 ATOM 21 C C . GLN 3 3 ? A -12.871 16.483 -32.839 1.000 1 A 38.010 1 ATOM 22 O O . GLN 3 3 ? A -13.972 16.723 -32.340 1.000 1 A 38.010 1 ATOM 23 C CB . GLN 3 3 ? A -13.207 16.971 -35.272 1.000 1 A 38.010 1 ATOM 24 C CG . GLN 3 3 ? A -12.362 16.991 -36.538 1.000 1 A 38.010 1 ATOM 25 C CD . GLN 3 3 ? A -12.944 17.884 -37.618 1.000 1 A 38.010 1 ATOM 26 O OE1 . GLN 3 3 ? A -14.037 18.437 -37.462 1.000 1 A 38.010 1 ATOM 27 N NE2 . GLN 3 3 ? A -12.218 18.030 -38.721 1.000 1 A 38.010 1 ATOM 28 N N . SER 4 4 ? A -11.845 16.153 -31.911 1.000 1 A 35.880 1 ATOM 29 C CA . SER 4 4 ? A -11.120 16.682 -30.760 1.000 1 A 35.880 1 ATOM 30 C C . SER 4 4 ? A -10.708 18.133 -30.985 1.000 1 A 35.880 1 ATOM 31 O O . SER 4 4 ? A -10.097 18.459 -32.004 1.000 1 A 35.880 1 ATOM 32 C CB . SER 4 4 ? A -9.883 15.831 -30.469 1.000 1 A 35.880 1 ATOM 33 O OG . SER 4 4 ? A -9.727 15.631 -29.074 1.000 1 A 35.880 1 ATOM 34 N N . LEU 5 5 ? A -11.418 19.068 -30.423 1.000 1 A 53.910 1 ATOM 35 C CA . LEU 5 5 ? A -10.972 20.406 -30.049 1.000 1 A 53.910 1 ATOM 36 C C . LEU 5 5 ? A -10.612 20.465 -28.569 1.000 1 A 53.910 1 ATOM 37 O O . LEU 5 5 ? A -11.414 20.081 -27.714 1.000 1 A 53.910 1 ATOM 38 C CB . LEU 5 5 ? A -12.056 21.440 -30.365 1.000 1 A 53.910 1 ATOM 39 C CG . LEU 5 5 ? A -12.394 21.638 -31.843 1.000 1 A 53.910 1 ATOM 40 C CD1 . LEU 5 5 ? A -13.734 22.352 -31.989 1.000 1 A 53.910 1 ATOM 41 C CD2 . LEU 5 5 ? A -11.288 22.418 -32.545 1.000 1 A 53.910 1 ATOM 42 N N . THR 6 6 ? A -9.204 20.388 -28.239 1.000 1 A 50.250 1 ATOM 43 C CA . THR 6 6 ? A -8.235 20.913 -27.284 1.000 1 A 50.250 1 ATOM 44 C C . THR 6 6 ? A -8.566 22.356 -26.914 1.000 1 A 50.250 1 ATOM 45 O O . THR 6 6 ? A -9.014 23.132 -27.760 1.000 1 A 50.250 1 ATOM 46 C CB . THR 6 6 ? A -6.802 20.840 -27.844 1.000 1 A 50.250 1 ATOM 47 O OG1 . THR 6 6 ? A -6.727 21.612 -29.049 1.000 1 A 50.250 1 ATOM 48 C CG2 . THR 6 6 ? A -6.404 19.400 -28.151 1.000 1 A 50.250 1 ATOM 49 N N . ASN 7 7 ? A -8.650 22.616 -25.611 1.000 1 A 41.790 1 ATOM 50 C CA . ASN 7 7 ? A -7.835 23.653 -24.984 1.000 1 A 41.790 1 ATOM 51 C C . ASN 7 7 ? A -8.512 24.223 -23.742 1.000 1 A 41.790 1 ATOM 52 O O . ASN 7 7 ? A -9.662 24.662 -23.802 1.000 1 A 41.790 1 ATOM 53 C CB . ASN 7 7 ? A -7.529 24.771 -25.983 1.000 1 A 41.790 1 ATOM 54 C CG . ASN 7 7 ? A -6.342 25.617 -25.566 1.000 1 A 41.790 1 ATOM 55 O OD1 . ASN 7 7 ? A -6.068 25.780 -24.374 1.000 1 A 41.790 1 ATOM 56 N ND2 . ASN 7 7 ? A -5.627 26.160 -26.545 1.000 1 A 41.790 1 ATOM 57 N N . LYS 8 8 ? A -7.815 24.200 -22.578 1.000 1 A 44.460 1 ATOM 58 C CA . LYS 8 8 ? A -7.023 24.949 -21.606 1.000 1 A 44.460 1 ATOM 59 C C . LYS 8 8 ? A -7.912 25.562 -20.528 1.000 1 A 44.460 1 ATOM 60 O O . LYS 8 8 ? A -8.921 26.199 -20.835 1.000 1 A 44.460 1 ATOM 61 C CB . LYS 8 8 ? A -6.214 26.045 -22.303 1.000 1 A 44.460 1 ATOM 62 C CG . LYS 8 8 ? A -5.003 25.529 -23.065 1.000 1 A 44.460 1 ATOM 63 C CD . LYS 8 8 ? A -4.189 26.672 -23.660 1.000 1 A 44.460 1 ATOM 64 C CE . LYS 8 8 ? A -3.003 26.155 -24.463 1.000 1 A 44.460 1 ATOM 65 N NZ . LYS 8 8 ? A -2.415 27.220 -25.330 1.000 1 A 44.460 1 ATOM 66 N N . ASN 9 9 ? A -7.705 25.159 -19.310 1.000 1 A 40.880 1 ATOM 67 C CA . ASN 9 9 ? A -7.418 26.227 -18.358 1.000 1 A 40.880 1 ATOM 68 C C . ASN 9 9 ? A -7.814 25.834 -16.938 1.000 1 A 40.880 1 ATOM 69 O O . ASN 9 9 ? A -8.920 25.339 -16.712 1.000 1 A 40.880 1 ATOM 70 C CB . ASN 9 9 ? A -8.129 27.518 -18.770 1.000 1 A 40.880 1 ATOM 71 C CG . ASN 9 9 ? A -7.271 28.400 -19.656 1.000 1 A 40.880 1 ATOM 72 O OD1 . ASN 9 9 ? A -6.068 28.546 -19.428 1.000 1 A 40.880 1 ATOM 73 N ND2 . ASN 9 9 ? A -7.884 28.993 -20.674 1.000 1 A 40.880 1 ATOM 74 N N . HIS 10 10 ? A -6.898 25.770 -16.007 1.000 1 A 36.310 1 ATOM 75 C CA . HIS 10 10 ? A -6.846 26.718 -14.899 1.000 1 A 36.310 1 ATOM 76 C C . HIS 10 10 ? A -6.713 25.996 -13.562 1.000 1 A 36.310 1 ATOM 77 O O . HIS 10 10 ? A -7.500 25.097 -13.256 1.000 1 A 36.310 1 ATOM 78 C CB . HIS 10 10 ? A -8.092 27.606 -14.895 1.000 1 A 36.310 1 ATOM 79 C CG . HIS 10 10 ? A -7.844 28.985 -14.372 1.000 1 A 36.310 1 ATOM 80 N ND1 . HIS 10 10 ? A -7.918 29.297 -13.032 1.000 1 A 36.310 1 ATOM 81 C CD2 . HIS 10 10 ? A -7.518 30.133 -15.012 1.000 1 A 36.310 1 ATOM 82 C CE1 . HIS 10 10 ? A -7.650 30.582 -12.870 1.000 1 A 36.310 1 ATOM 83 N NE2 . HIS 10 10 ? A -7.404 31.112 -14.056 1.000 1 A 36.310 1 ATOM 84 N N . VAL 11 11 ? A -5.515 26.000 -13.011 1.000 1 A 46.960 1 ATOM 85 C CA . VAL 11 11 ? A -5.609 26.581 -11.676 1.000 1 A 46.960 1 ATOM 86 C C . VAL 11 11 ? A -4.337 26.277 -10.888 1.000 1 A 46.960 1 ATOM 87 O O . VAL 11 11 ? A -3.878 25.132 -10.856 1.000 1 A 46.960 1 ATOM 88 C CB . VAL 11 11 ? A -6.847 26.055 -10.914 1.000 1 A 46.960 1 ATOM 89 C CG1 . VAL 11 11 ? A -6.919 26.665 -9.515 1.000 1 A 46.960 1 ATOM 90 C CG2 . VAL 11 11 ? A -8.123 26.356 -11.698 1.000 1 A 46.960 1 ATOM 91 N N . THR 12 12 ? A -3.421 27.339 -10.674 1.000 1 A 41.590 1 ATOM 92 C CA . THR 12 12 ? A -2.749 28.289 -9.796 1.000 1 A 41.590 1 ATOM 93 C C . THR 12 12 ? A -2.497 27.672 -8.423 1.000 1 A 41.590 1 ATOM 94 O O . THR 12 12 ? A -3.328 26.918 -7.913 1.000 1 A 41.590 1 ATOM 95 C CB . THR 12 12 ? A -3.572 29.582 -9.637 1.000 1 A 41.590 1 ATOM 96 O OG1 . THR 12 12 ? A -4.782 29.287 -8.928 1.000 1 A 41.590 1 ATOM 97 C CG2 . THR 12 12 ? A -3.924 30.179 -10.995 1.000 1 A 41.590 1 ATOM 98 N N . ASN 13 13 ? A -1.148 27.521 -8.072 1.000 1 A 47.800 1 ATOM 99 C CA . ASN 13 13 ? A -0.056 27.747 -7.130 1.000 1 A 47.800 1 ATOM 100 C C . ASN 13 13 ? A -0.571 27.900 -5.702 1.000 1 A 47.800 1 ATOM 101 O O . ASN 13 13 ? A -1.335 28.821 -5.408 1.000 1 A 47.800 1 ATOM 102 C CB . ASN 13 13 ? A 0.757 28.978 -7.536 1.000 1 A 47.800 1 ATOM 103 C CG . ASN 13 13 ? A 1.569 28.752 -8.796 1.000 1 A 47.800 1 ATOM 104 O OD1 . ASN 13 13 ? A 2.271 27.746 -8.926 1.000 1 A 47.800 1 ATOM 105 N ND2 . ASN 13 13 ? A 1.478 29.687 -9.735 1.000 1 A 47.800 1 ATOM 106 N N . ASN 14 14 ? A -0.483 26.778 -4.955 1.000 1 A 45.840 1 ATOM 107 C CA . ASN 14 14 ? A -0.292 27.002 -3.526 1.000 1 A 45.840 1 ATOM 108 C C . ASN 14 14 ? A 0.425 25.828 -2.865 1.000 1 A 45.840 1 ATOM 109 O O . ASN 14 14 ? A 0.039 24.673 -3.055 1.000 1 A 45.840 1 ATOM 110 C CB . ASN 14 14 ? A -1.634 27.260 -2.839 1.000 1 A 45.840 1 ATOM 111 C CG . ASN 14 14 ? A -2.023 28.725 -2.846 1.000 1 A 45.840 1 ATOM 112 O OD1 . ASN 14 14 ? A -1.268 29.578 -3.323 1.000 1 A 45.840 1 ATOM 113 N ND2 . ASN 14 14 ? A -3.203 29.029 -2.319 1.000 1 A 45.840 1 ATOM 114 N N . ALA 15 15 ? A 1.788 25.925 -2.708 1.000 1 A 45.900 1 ATOM 115 C CA . ALA 15 15 ? A 2.790 25.872 -1.647 1.000 1 A 45.900 1 ATOM 116 C C . ALA 15 15 ? A 2.630 24.610 -0.804 1.000 1 A 45.900 1 ATOM 117 O O . ALA 15 15 ? A 1.602 24.418 -0.151 1.000 1 A 45.900 1 ATOM 118 C CB . ALA 15 15 ? A 2.697 27.113 -0.763 1.000 1 A 45.900 1 ATOM 119 N N . VAL 16 16 ? A 3.315 23.450 -1.234 1.000 1 A 48.330 1 ATOM 120 C CA . VAL 16 16 ? A 3.553 22.413 -0.236 1.000 1 A 48.330 1 ATOM 121 C C . VAL 16 16 ? A 4.966 21.855 -0.397 1.000 1 A 48.330 1 ATOM 122 O O . VAL 16 16 ? A 5.425 21.626 -1.518 1.000 1 A 48.330 1 ATOM 123 C CB . VAL 16 16 ? A 2.515 21.274 -0.343 1.000 1 A 48.330 1 ATOM 124 C CG1 . VAL 16 16 ? A 2.841 20.152 0.641 1.000 1 A 48.330 1 ATOM 125 C CG2 . VAL 16 16 ? A 1.106 21.812 -0.097 1.000 1 A 48.330 1 ATOM 126 N N . PRO 17 17 ? A 5.867 22.098 0.599 1.000 1 A 41.280 1 ATOM 127 C CA . PRO 17 17 ? A 7.288 22.019 0.945 1.000 1 A 41.280 1 ATOM 128 C C . PRO 17 17 ? A 7.990 20.833 0.288 1.000 1 A 41.280 1 ATOM 129 O O . PRO 17 17 ? A 7.359 19.807 0.022 1.000 1 A 41.280 1 ATOM 130 C CB . PRO 17 17 ? A 7.272 21.868 2.469 1.000 1 A 41.280 1 ATOM 131 C CG . PRO 17 17 ? A 6.048 21.061 2.760 1.000 1 A 41.280 1 ATOM 132 C CD . PRO 17 17 ? A 5.294 20.857 1.477 1.000 1 A 41.280 1 ATOM 133 N N . THR 18 18 ? A 8.910 21.131 -0.746 1.000 1 A 37.060 1 ATOM 134 C CA . THR 18 18 ? A 10.134 20.598 -1.333 1.000 1 A 37.060 1 ATOM 135 C C . THR 18 18 ? A 10.810 19.619 -0.377 1.000 1 A 37.060 1 ATOM 136 O O . THR 18 18 ? A 11.217 19.997 0.723 1.000 1 A 37.060 1 ATOM 137 C CB . THR 18 18 ? A 11.117 21.726 -1.695 1.000 1 A 37.060 1 ATOM 138 O OG1 . THR 18 18 ? A 10.379 22.917 -1.998 1.000 1 A 37.060 1 ATOM 139 C CG2 . THR 18 18 ? A 11.967 21.348 -2.904 1.000 1 A 37.060 1 ATOM 140 N N . VAL 19 19 ? A 10.211 18.354 -0.059 1.000 1 A 51.050 1 ATOM 141 C CA . VAL 19 19 ? A 11.074 17.298 0.459 1.000 1 A 51.050 1 ATOM 142 C C . VAL 19 19 ? A 11.708 16.533 -0.701 1.000 1 A 51.050 1 ATOM 143 O O . VAL 19 19 ? A 11.021 16.153 -1.651 1.000 1 A 51.050 1 ATOM 144 C CB . VAL 19 19 ? A 10.295 16.327 1.375 1.000 1 A 51.050 1 ATOM 145 C CG1 . VAL 19 19 ? A 9.815 17.043 2.636 1.000 1 A 51.050 1 ATOM 146 C CG2 . VAL 19 19 ? A 9.116 15.714 0.622 1.000 1 A 51.050 1 ATOM 147 N N . GLU 20 20 ? A 12.758 17.121 -1.348 1.000 1 A 40.010 1 ATOM 148 C CA . GLU 20 20 ? A 13.714 16.502 -2.262 1.000 1 A 40.010 1 ATOM 149 C C . GLU 20 20 ? A 13.927 15.029 -1.923 1.000 1 A 40.010 1 ATOM 150 O O . GLU 20 20 ? A 14.542 14.704 -0.906 1.000 1 A 40.010 1 ATOM 151 C CB . GLU 20 20 ? A 15.050 17.248 -2.228 1.000 1 A 40.010 1 ATOM 152 C CG . GLU 20 20 ? A 14.967 18.682 -2.733 1.000 1 A 40.010 1 ATOM 153 C CD . GLU 20 20 ? A 16.277 19.190 -3.313 1.000 1 A 40.010 1 ATOM 154 O OE1 . GLU 20 20 ? A 16.303 19.580 -4.503 1.000 1 A 40.010 1 ATOM 155 O OE2 . GLU 20 20 ? A 17.286 19.198 -2.573 1.000 1 A 40.010 1 ATOM 156 N N . SER 21 21 ? A 12.856 14.152 -1.942 1.000 1 A 43.920 1 ATOM 157 C CA . SER 21 21 ? A 13.115 12.733 -1.722 1.000 1 A 43.920 1 ATOM 158 C C . SER 21 21 ? A 13.199 11.974 -3.042 1.000 1 A 43.920 1 ATOM 159 O O . SER 21 21 ? A 12.452 12.263 -3.979 1.000 1 A 43.920 1 ATOM 160 C CB . SER 21 21 ? A 12.026 12.119 -0.840 1.000 1 A 43.920 1 ATOM 161 O OG . SER 21 21 ? A 11.867 12.865 0.354 1.000 1 A 43.920 1 ATOM 162 N N . ASN 22 22 ? A 14.308 11.950 -3.745 1.000 1 A 45.020 1 ATOM 163 C CA . ASN 22 22 ? A 14.816 10.996 -4.725 1.000 1 A 45.020 1 ATOM 164 C C . ASN 22 22 ? A 13.732 10.019 -5.172 1.000 1 A 45.020 1 ATOM 165 O O . ASN 22 22 ? A 13.335 9.136 -4.410 1.000 1 A 45.020 1 ATOM 166 C CB . ASN 22 22 ? A 16.017 10.234 -4.160 1.000 1 A 45.020 1 ATOM 167 C CG . ASN 22 22 ? A 17.251 10.358 -5.032 1.000 1 A 45.020 1 ATOM 168 O OD1 . ASN 22 22 ? A 17.176 10.826 -6.171 1.000 1 A 45.020 1 ATOM 169 N ND2 . ASN 22 22 ? A 18.395 9.941 -4.504 1.000 1 A 45.020 1 ATOM 170 N N . VAL 23 23 ? A 12.673 10.502 -5.861 1.000 1 A 46.260 1 ATOM 171 C CA . VAL 23 23 ? A 11.525 9.796 -6.421 1.000 1 A 46.260 1 ATOM 172 C C . VAL 23 23 ? A 12.000 8.765 -7.442 1.000 1 A 46.260 1 ATOM 173 O O . VAL 23 23 ? A 12.722 9.101 -8.384 1.000 1 A 46.260 1 ATOM 174 C CB . VAL 23 23 ? A 10.522 10.772 -7.076 1.000 1 A 46.260 1 ATOM 175 C CG1 . VAL 23 23 ? A 9.327 10.014 -7.651 1.000 1 A 46.260 1 ATOM 176 C CG2 . VAL 23 23 ? A 10.058 11.818 -6.064 1.000 1 A 46.260 1 ATOM 177 N N . SER 24 24 ? A 12.511 7.678 -6.974 1.000 1 A 51.090 1 ATOM 178 C CA . SER 24 24 ? A 12.740 6.468 -7.757 1.000 1 A 51.090 1 ATOM 179 C C . SER 24 24 ? A 11.575 6.190 -8.700 1.000 1 A 51.090 1 ATOM 180 O O . SER 24 24 ? A 10.427 6.083 -8.262 1.000 1 A 51.090 1 ATOM 181 C CB . SER 24 24 ? A 12.959 5.267 -6.836 1.000 1 A 51.090 1 ATOM 182 O OG . SER 24 24 ? A 13.510 4.176 -7.554 1.000 1 A 51.090 1 ATOM 183 N N . SER 25 25 ? A 11.468 6.919 -9.781 1.000 1 A 48.120 1 ATOM 184 C CA . SER 25 25 ? A 10.585 6.712 -10.924 1.000 1 A 48.120 1 ATOM 185 C C . SER 25 25 ? A 10.577 5.250 -11.360 1.000 1 A 48.120 1 ATOM 186 O O . SER 25 25 ? A 11.618 4.702 -11.728 1.000 1 A 48.120 1 ATOM 187 C CB . SER 25 25 ? A 11.008 7.599 -12.095 1.000 1 A 48.120 1 ATOM 188 O OG . SER 25 25 ? A 10.967 8.968 -11.730 1.000 1 A 48.120 1 ATOM 189 N N . LYS 26 26 ? A 9.892 4.399 -10.594 1.000 1 A 55.730 1 ATOM 190 C CA . LYS 26 26 ? A 9.757 2.993 -10.963 1.000 1 A 55.730 1 ATOM 191 C C . LYS 26 26 ? A 8.744 2.815 -12.091 1.000 1 A 55.730 1 ATOM 192 O O . LYS 26 26 ? A 7.652 3.385 -12.047 1.000 1 A 55.730 1 ATOM 193 C CB . LYS 26 26 ? A 9.343 2.156 -9.752 1.000 1 A 55.730 1 ATOM 194 C CG . LYS 26 26 ? A 10.336 1.062 -9.387 1.000 1 A 55.730 1 ATOM 195 C CD . LYS 26 26 ? A 9.865 0.259 -8.181 1.000 1 A 55.730 1 ATOM 196 C CE . LYS 26 26 ? A 11.025 -0.441 -7.486 1.000 1 A 55.730 1 ATOM 197 N NZ . LYS 26 26 ? A 10.833 -1.921 -7.442 1.000 1 A 55.730 1 ATOM 198 N N . VAL 27 27 ? A 9.134 2.782 -13.431 1.000 1 A 59.150 1 ATOM 199 C CA . VAL 27 27 ? A 8.401 2.381 -14.627 1.000 1 A 59.150 1 ATOM 200 C C . VAL 27 27 ? A 7.630 1.091 -14.353 1.000 1 A 59.150 1 ATOM 201 O O . VAL 27 27 ? A 8.187 0.129 -13.819 1.000 1 A 59.150 1 ATOM 202 C CB . VAL 27 27 ? A 9.346 2.190 -15.834 1.000 1 A 59.150 1 ATOM 203 C CG1 . VAL 27 27 ? A 8.569 1.708 -17.058 1.000 1 A 59.150 1 ATOM 204 C CG2 . VAL 27 27 ? A 10.084 3.491 -16.144 1.000 1 A 59.150 1 ATOM 205 N N . CYS 28 28 ? A 6.266 1.137 -14.267 1.000 1 A 41.830 1 ATOM 206 C CA . CYS 28 28 ? A 5.413 0.012 -13.900 1.000 1 A 41.830 1 ATOM 207 C C . CYS 28 28 ? A 5.007 -0.789 -15.131 1.000 1 A 41.830 1 ATOM 208 O O . CYS 28 28 ? A 4.637 -0.215 -16.156 1.000 1 A 41.830 1 ATOM 209 C CB . CYS 28 28 ? A 4.166 0.502 -13.165 1.000 1 A 41.830 1 ATOM 210 S SG . CYS 28 28 ? A 4.239 2.243 -12.689 1.000 1 A 41.830 1 ATOM 211 N N . THR 29 29 ? A 5.647 -1.920 -15.460 1.000 1 A 47.460 1 ATOM 212 C CA . THR 29 29 ? A 5.229 -2.996 -16.352 1.000 1 A 47.460 1 ATOM 213 C C . THR 29 29 ? A 4.172 -3.871 -15.685 1.000 1 A 47.460 1 ATOM 214 O O . THR 29 29 ? A 4.253 -4.147 -14.486 1.000 1 A 47.460 1 ATOM 215 C CB . THR 29 29 ? A 6.426 -3.867 -16.777 1.000 1 A 47.460 1 ATOM 216 O OG1 . THR 29 29 ? A 7.575 -3.500 -16.003 1.000 1 A 47.460 1 ATOM 217 C CG2 . THR 29 29 ? A 6.743 -3.679 -18.257 1.000 1 A 47.460 1 ATOM 218 N N . ALA 30 30 ? A 2.811 -3.799 -16.035 1.000 1 A 43.280 1 ATOM 219 C CA . ALA 30 30 ? A 1.659 -4.622 -15.676 1.000 1 A 43.280 1 ATOM 220 C C . ALA 30 30 ? A 2.041 -6.097 -15.598 1.000 1 A 43.280 1 ATOM 221 O O . ALA 30 30 ? A 2.545 -6.666 -16.569 1.000 1 A 43.280 1 ATOM 222 C CB . ALA 30 30 ? A 0.527 -4.421 -16.680 1.000 1 A 43.280 1 ATOM 223 N N . SER 31 31 ? A 2.770 -6.596 -14.523 1.000 1 A 49.140 1 ATOM 224 C CA . SER 31 31 ? A 3.160 -8.002 -14.518 1.000 1 A 49.140 1 ATOM 225 C C . SER 31 31 ? A 2.330 -8.802 -13.519 1.000 1 A 49.140 1 ATOM 226 O O . SER 31 31 ? A 2.049 -8.328 -12.417 1.000 1 A 49.140 1 ATOM 227 C CB . SER 31 31 ? A 4.647 -8.146 -14.188 1.000 1 A 49.140 1 ATOM 228 O OG . SER 31 31 ? A 5.395 -7.094 -14.773 1.000 1 A 49.140 1 ATOM 229 N N . GLY 32 32 ? A 1.212 -9.541 -13.971 1.000 1 A 46.310 1 ATOM 230 C CA . GLY 32 32 ? A 0.645 -10.880 -13.943 1.000 1 A 46.310 1 ATOM 231 C C . GLY 32 32 ? A 1.044 -11.671 -12.712 1.000 1 A 46.310 1 ATOM 232 O O . GLY 32 32 ? A 2.132 -11.475 -12.167 1.000 1 A 46.310 1 ATOM 233 N N . GLU 33 33 ? A 0.105 -12.061 -11.794 1.000 1 A 46.180 1 ATOM 234 C CA . GLU 33 33 ? A -0.240 -12.912 -10.659 1.000 1 A 46.180 1 ATOM 235 C C . GLU 33 33 ? A 0.421 -14.282 -10.777 1.000 1 A 46.180 1 ATOM 236 O O . GLU 33 33 ? A 0.220 -14.992 -11.765 1.000 1 A 46.180 1 ATOM 237 C CB . GLU 33 33 ? A -1.759 -13.068 -10.546 1.000 1 A 46.180 1 ATOM 238 C CG . GLU 33 33 ? A -2.459 -11.857 -9.946 1.000 1 A 46.180 1 ATOM 239 C CD . GLU 33 33 ? A -3.944 -11.804 -10.266 1.000 1 A 46.180 1 ATOM 240 O OE1 . GLU 33 33 ? A -4.749 -11.492 -9.360 1.000 1 A 46.180 1 ATOM 241 O OE2 . GLU 33 33 ? A -4.305 -12.076 -11.433 1.000 1 A 46.180 1 ATOM 242 N N . ALA 34 34 ? A 1.660 -14.427 -10.299 1.000 1 A 47.620 1 ATOM 243 C CA . ALA 34 34 ? A 2.183 -15.787 -10.202 1.000 1 A 47.620 1 ATOM 244 C C . ALA 34 34 ? A 2.335 -16.213 -8.745 1.000 1 A 47.620 1 ATOM 245 O O . ALA 34 34 ? A 2.893 -15.473 -7.930 1.000 1 A 47.620 1 ATOM 246 C CB . ALA 34 34 ? A 3.522 -15.894 -10.927 1.000 1 A 47.620 1 ATOM 247 N N . SER 35 35 ? A 1.361 -16.945 -8.198 1.000 1 A 46.360 1 ATOM 248 C CA . SER 35 35 ? A 1.141 -17.941 -7.154 1.000 1 A 46.360 1 ATOM 249 C C . SER 35 35 ? A 2.272 -18.963 -7.118 1.000 1 A 46.360 1 ATOM 250 O O . SER 35 35 ? A 2.524 -19.653 -8.108 1.000 1 A 46.360 1 ATOM 251 C CB . SER 35 35 ? A -0.195 -18.654 -7.366 1.000 1 A 46.360 1 ATOM 252 O OG . SER 35 35 ? A -1.270 -17.855 -6.901 1.000 1 A 46.360 1 ATOM 253 N N . GLY 36 36 ? A 3.440 -18.667 -6.557 1.000 1 A 48.870 1 ATOM 254 C CA . GLY 36 36 ? A 4.472 -19.662 -6.320 1.000 1 A 48.870 1 ATOM 255 C C . GLY 36 36 ? A 4.677 -19.971 -4.849 1.000 1 A 48.870 1 ATOM 256 O O . GLY 36 36 ? A 4.693 -19.063 -4.015 1.000 1 A 48.870 1 ATOM 257 N N . ASP 37 37 ? A 4.072 -21.060 -4.269 1.000 1 A 45.310 1 ATOM 258 C CA . ASP 37 37 ? A 4.172 -22.052 -3.204 1.000 1 A 45.310 1 ATOM 259 C C . ASP 37 37 ? A 5.591 -22.607 -3.102 1.000 1 A 45.310 1 ATOM 260 O O . ASP 37 37 ? A 6.090 -23.228 -4.043 1.000 1 A 45.310 1 ATOM 261 C CB . ASP 37 37 ? A 3.177 -23.191 -3.436 1.000 1 A 45.310 1 ATOM 262 C CG . ASP 37 37 ? A 1.779 -22.867 -2.940 1.000 1 A 45.310 1 ATOM 263 O OD1 . ASP 37 37 ? A 1.641 -22.274 -1.849 1.000 1 A 45.310 1 ATOM 264 O OD2 . ASP 37 37 ? A 0.806 -23.212 -3.645 1.000 1 A 45.310 1 ATOM 265 N N . GLY 38 38 ? A 6.593 -21.842 -2.610 1.000 1 A 50.730 1 ATOM 266 C CA . GLY 38 38 ? A 7.863 -22.450 -2.248 1.000 1 A 50.730 1 ATOM 267 C C . GLY 38 38 ? A 8.457 -21.878 -0.975 1.000 1 A 50.730 1 ATOM 268 O O . GLY 38 38 ? A 8.455 -20.661 -0.775 1.000 1 A 50.730 1 ATOM 269 N N . ALA 39 39 ? A 8.109 -22.389 0.358 1.000 1 A 48.290 1 ATOM 270 C CA . ALA 39 39 ? A 8.672 -23.033 1.542 1.000 1 A 48.290 1 ATOM 271 C C . ALA 39 39 ? A 9.978 -22.364 1.961 1.000 1 A 48.290 1 ATOM 272 O O . ALA 39 39 ? A 10.988 -22.468 1.261 1.000 1 A 48.290 1 ATOM 273 C CB . ALA 39 39 ? A 8.898 -24.520 1.283 1.000 1 A 48.290 1 ATOM 274 N N . SER 40 40 ? A 9.842 -21.143 2.713 1.000 1 A 52.270 1 ATOM 275 C CA . SER 40 40 ? A 10.722 -20.787 3.821 1.000 1 A 52.270 1 ATOM 276 C C . SER 40 40 ? A 10.017 -19.868 4.813 1.000 1 A 52.270 1 ATOM 277 O O . SER 40 40 ? A 9.388 -18.884 4.417 1.000 1 A 52.270 1 ATOM 278 C CB . SER 40 40 ? A 11.992 -20.112 3.302 1.000 1 A 52.270 1 ATOM 279 O OG . SER 40 40 ? A 12.597 -19.330 4.317 1.000 1 A 52.270 1 ATOM 280 N N . THR 41 41 ? A 9.139 -20.336 5.763 1.000 1 A 50.760 1 ATOM 281 C CA . THR 41 41 ? A 8.501 -20.042 7.041 1.000 1 A 50.760 1 ATOM 282 C C . THR 41 41 ? A 9.212 -18.893 7.749 1.000 1 A 50.760 1 ATOM 283 O O . THR 41 41 ? A 8.994 -18.660 8.940 1.000 1 A 50.760 1 ATOM 284 C CB . THR 41 41 ? A 8.486 -21.281 7.956 1.000 1 A 50.760 1 ATOM 285 O OG1 . THR 41 41 ? A 9.376 -22.271 7.424 1.000 1 A 50.760 1 ATOM 286 C CG2 . THR 41 41 ? A 7.085 -21.875 8.055 1.000 1 A 50.760 1 ATOM 287 N N . TYR 42 42 ? A 9.527 -17.641 7.131 1.000 1 A 55.290 1 ATOM 288 C CA . TYR 42 42 ? A 9.738 -16.444 7.938 1.000 1 A 55.290 1 ATOM 289 C C . TYR 42 42 ? A 8.717 -15.367 7.593 1.000 1 A 55.290 1 ATOM 290 O O . TYR 42 42 ? A 8.649 -14.911 6.448 1.000 1 A 55.290 1 ATOM 291 C CB . TYR 42 42 ? A 11.157 -15.903 7.737 1.000 1 A 55.290 1 ATOM 292 C CG . TYR 42 42 ? A 11.508 -14.764 8.663 1.000 1 A 55.290 1 ATOM 293 C CD1 . TYR 42 42 ? A 11.592 -13.456 8.189 1.000 1 A 55.290 1 ATOM 294 C CD2 . TYR 42 42 ? A 11.758 -14.992 10.012 1.000 1 A 55.290 1 ATOM 295 C CE1 . TYR 42 42 ? A 11.918 -12.403 9.038 1.000 1 A 55.290 1 ATOM 296 C CE2 . TYR 42 42 ? A 12.084 -13.947 10.870 1.000 1 A 55.290 1 ATOM 297 C CZ . TYR 42 42 ? A 12.161 -12.658 10.375 1.000 1 A 55.290 1 ATOM 298 O OH . TYR 42 42 ? A 12.484 -11.620 11.219 1.000 1 A 55.290 1 ATOM 299 N N . TYR 43 43 ? A 7.444 -15.533 8.225 1.000 1 A 59.160 1 ATOM 300 C CA . TYR 43 43 ? A 6.356 -14.581 8.038 1.000 1 A 59.160 1 ATOM 301 C C . TYR 43 43 ? A 6.551 -13.350 8.915 1.000 1 A 59.160 1 ATOM 302 O O . TYR 43 43 ? A 6.795 -13.470 10.118 1.000 1 A 59.160 1 ATOM 303 C CB . TYR 43 43 ? A 5.007 -15.236 8.351 1.000 1 A 59.160 1 ATOM 304 C CG . TYR 43 43 ? A 4.900 -15.760 9.762 1.000 1 A 59.160 1 ATOM 305 C CD1 . TYR 43 43 ? A 5.287 -17.061 10.075 1.000 1 A 59.160 1 ATOM 306 C CD2 . TYR 43 43 ? A 4.410 -14.955 10.786 1.000 1 A 59.160 1 ATOM 307 C CE1 . TYR 43 43 ? A 5.188 -17.548 11.374 1.000 1 A 59.160 1 ATOM 308 C CE2 . TYR 43 43 ? A 4.307 -15.432 12.088 1.000 1 A 59.160 1 ATOM 309 C CZ . TYR 43 43 ? A 4.698 -16.727 12.373 1.000 1 A 59.160 1 ATOM 310 O OH . TYR 43 43 ? A 4.598 -17.204 13.660 1.000 1 A 59.160 1 ATOM 311 N N . LYS 44 44 ? A 7.037 -12.267 8.318 1.000 1 A 71.560 1 ATOM 312 C CA . LYS 44 44 ? A 7.148 -10.980 8.999 1.000 1 A 71.560 1 ATOM 313 C C . LYS 44 44 ? A 5.970 -10.073 8.657 1.000 1 A 71.560 1 ATOM 314 O O . LYS 44 44 ? A 5.223 -10.346 7.715 1.000 1 A 71.560 1 ATOM 315 C CB . LYS 44 44 ? A 8.464 -10.291 8.634 1.000 1 A 71.560 1 ATOM 316 C CG . LYS 44 44 ? A 9.705 -11.082 9.019 1.000 1 A 71.560 1 ATOM 317 C CD . LYS 44 44 ? A 10.889 -10.165 9.296 1.000 1 A 71.560 1 ATOM 318 C CE . LYS 44 44 ? A 12.140 -10.957 9.653 1.000 1 A 71.560 1 ATOM 319 N NZ . LYS 44 44 ? A 12.483 -10.828 11.101 1.000 1 A 71.560 1 ATOM 320 N N . ALA 45 45 ? A 5.636 -9.282 9.679 1.000 1 A 83.840 1 ATOM 321 C CA . ALA 45 45 ? A 4.674 -8.208 9.444 1.000 1 A 83.840 1 ATOM 322 C C . ALA 45 45 ? A 5.105 -7.334 8.269 1.000 1 A 83.840 1 ATOM 323 O O . ALA 45 45 ? A 6.299 -7.206 7.987 1.000 1 A 83.840 1 ATOM 324 C CB . ALA 45 45 ? A 4.507 -7.358 10.701 1.000 1 A 83.840 1 ATOM 325 N N . HIS 46 46 ? A 4.066 -6.996 7.437 1.000 1 A 89.200 1 ATOM 326 C CA . HIS 46 46 ? A 4.376 -6.079 6.346 1.000 1 A 89.200 1 ATOM 327 C C . HIS 46 46 ? A 5.142 -4.861 6.852 1.000 1 A 89.200 1 ATOM 328 O O . HIS 46 46 ? A 4.887 -4.378 7.957 1.000 1 A 89.200 1 ATOM 329 C CB . HIS 46 46 ? A 3.095 -5.637 5.636 1.000 1 A 89.200 1 ATOM 330 C CG . HIS 46 46 ? A 2.506 -6.689 4.752 1.000 1 A 89.200 1 ATOM 331 N ND1 . HIS 46 46 ? A 3.057 -7.034 3.536 1.000 1 A 89.200 1 ATOM 332 C CD2 . HIS 46 46 ? A 1.414 -7.474 4.909 1.000 1 A 89.200 1 ATOM 333 C CE1 . HIS 46 46 ? A 2.326 -7.987 2.983 1.000 1 A 89.200 1 ATOM 334 N NE2 . HIS 46 46 ? A 1.324 -8.272 3.796 1.000 1 A 89.200 1 ATOM 335 N N . ASP 47 47 ? A 6.108 -4.513 6.045 1.000 1 A 90.420 1 ATOM 336 C CA . ASP 47 47 ? A 6.823 -3.259 6.262 1.000 1 A 90.420 1 ATOM 337 C C . ASP 47 47 ? A 6.436 -2.218 5.214 1.000 1 A 90.420 1 ATOM 338 O O . ASP 47 47 ? A 7.093 -2.098 4.178 1.000 1 A 90.420 1 ATOM 339 C CB . ASP 47 47 ? A 8.335 -3.493 6.238 1.000 1 A 90.420 1 ATOM 340 C CG . ASP 47 47 ? A 9.129 -2.286 6.708 1.000 1 A 90.420 1 ATOM 341 O OD1 . ASP 47 47 ? A 8.547 -1.385 7.348 1.000 1 A 90.420 1 ATOM 342 O OD2 . ASP 47 47 ? A 10.347 -2.236 6.432 1.000 1 A 90.420 1 ATOM 343 N N . PHE 48 48 ? A 5.365 -1.405 5.511 1.000 1 A 92.170 1 ATOM 344 C CA . PHE 48 48 ? A 4.824 -0.471 4.530 1.000 1 A 92.170 1 ATOM 345 C C . PHE 48 48 ? A 5.527 0.878 4.623 1.000 1 A 92.170 1 ATOM 346 O O . PHE 48 48 ? A 5.783 1.376 5.721 1.000 1 A 92.170 1 ATOM 347 C CB . PHE 48 48 ? A 3.316 -0.293 4.731 1.000 1 A 92.170 1 ATOM 348 C CG . PHE 48 48 ? A 2.499 -1.469 4.269 1.000 1 A 92.170 1 ATOM 349 C CD1 . PHE 48 48 ? A 2.346 -1.738 2.914 1.000 1 A 92.170 1 ATOM 350 C CD2 . PHE 48 48 ? A 1.883 -2.306 5.190 1.000 1 A 92.170 1 ATOM 351 C CE1 . PHE 48 48 ? A 1.590 -2.826 2.484 1.000 1 A 92.170 1 ATOM 352 C CE2 . PHE 48 48 ? A 1.126 -3.395 4.768 1.000 1 A 92.170 1 ATOM 353 C CZ . PHE 48 48 ? A 0.980 -3.653 3.414 1.000 1 A 92.170 1 ATOM 354 N N . GLN 49 49 ? A 5.821 1.435 3.476 1.000 1 A 91.840 1 ATOM 355 C CA . GLN 49 49 ? A 6.344 2.790 3.334 1.000 1 A 91.840 1 ATOM 356 C C . GLN 49 49 ? A 5.469 3.622 2.401 1.000 1 A 91.840 1 ATOM 357 O O . GLN 49 49 ? A 5.046 3.143 1.347 1.000 1 A 91.840 1 ATOM 358 C CB . GLN 49 49 ? A 7.783 2.759 2.817 1.000 1 A 91.840 1 ATOM 359 C CG . GLN 49 49 ? A 8.502 4.097 2.920 1.000 1 A 91.840 1 ATOM 360 C CD . GLN 49 49 ? A 10.001 3.974 2.723 1.000 1 A 91.840 1 ATOM 361 O OE1 . GLN 49 49 ? A 10.530 2.871 2.551 1.000 1 A 91.840 1 ATOM 362 N NE2 . GLN 49 49 ? A 10.697 5.106 2.747 1.000 1 A 91.840 1 ATOM 363 N N . ILE 50 50 ? A 5.361 4.861 2.820 1.000 1 A 89.810 1 ATOM 364 C CA . ILE 50 50 ? A 4.515 5.758 2.040 1.000 1 A 89.810 1 ATOM 365 C C . ILE 50 50 ? A 5.275 6.242 0.807 1.000 1 A 89.810 1 ATOM 366 O O . ILE 50 50 ? A 6.450 6.603 0.896 1.000 1 A 89.810 1 ATOM 367 C CB . ILE 50 50 ? A 4.039 6.962 2.883 1.000 1 A 89.810 1 ATOM 368 C CG1 . ILE 50 50 ? A 3.165 6.486 4.049 1.000 1 A 89.810 1 ATOM 369 C CG2 . ILE 50 50 ? A 3.286 7.970 2.010 1.000 1 A 89.810 1 ATOM 370 C CD1 . ILE 50 50 ? A 2.835 7.574 5.061 1.000 1 A 89.810 1 ATOM 371 N N . TYR 51 51 ? A 4.592 6.183 -0.326 1.000 1 A 85.900 1 ATOM 372 C CA . TYR 51 51 ? A 5.196 6.724 -1.538 1.000 1 A 85.900 1 ATOM 373 C C . TYR 51 51 ? A 4.138 7.332 -2.451 1.000 1 A 85.900 1 ATOM 374 O O . TYR 51 51 ? A 2.954 7.004 -2.343 1.000 1 A 85.900 1 ATOM 375 C CB . TYR 51 51 ? A 5.967 5.633 -2.287 1.000 1 A 85.900 1 ATOM 376 C CG . TYR 51 51 ? A 5.079 4.661 -3.026 1.000 1 A 85.900 1 ATOM 377 C CD1 . TYR 51 51 ? A 4.530 3.557 -2.377 1.000 1 A 85.900 1 ATOM 378 C CD2 . TYR 51 51 ? A 4.788 4.844 -4.374 1.000 1 A 85.900 1 ATOM 379 C CE1 . TYR 51 51 ? A 3.713 2.657 -3.054 1.000 1 A 85.900 1 ATOM 380 C CE2 . TYR 51 51 ? A 3.972 3.951 -5.061 1.000 1 A 85.900 1 ATOM 381 C CZ . TYR 51 51 ? A 3.440 2.863 -4.394 1.000 1 A 85.900 1 ATOM 382 O OH . TYR 51 51 ? A 2.632 1.976 -5.069 1.000 1 A 85.900 1 ATOM 383 N N . TYR 52 52 ? A 4.660 8.260 -3.299 1.000 1 A 84.140 1 ATOM 384 C CA . TYR 52 52 ? A 3.797 8.864 -4.308 1.000 1 A 84.140 1 ATOM 385 C C . TYR 52 52 ? A 3.743 8.004 -5.565 1.000 1 A 84.140 1 ATOM 386 O O . TYR 52 52 ? A 4.778 7.703 -6.164 1.000 1 A 84.140 1 ATOM 387 C CB . TYR 52 52 ? A 4.285 10.273 -4.659 1.000 1 A 84.140 1 ATOM 388 C CG . TYR 52 52 ? A 4.025 11.293 -3.577 1.000 1 A 84.140 1 ATOM 389 C CD1 . TYR 52 52 ? A 2.791 11.933 -3.478 1.000 1 A 84.140 1 ATOM 390 C CD2 . TYR 52 52 ? A 5.011 11.618 -2.653 1.000 1 A 84.140 1 ATOM 391 C CE1 . TYR 52 52 ? A 2.548 12.875 -2.484 1.000 1 A 84.140 1 ATOM 392 C CE2 . TYR 52 52 ? A 4.779 12.559 -1.654 1.000 1 A 84.140 1 ATOM 393 C CZ . TYR 52 52 ? A 3.546 13.180 -1.578 1.000 1 A 84.140 1 ATOM 394 O OH . TYR 52 52 ? A 3.310 14.112 -0.592 1.000 1 A 84.140 1 ATOM 395 N N . CYS 53 53 ? A 2.589 7.455 -5.812 1.000 1 A 79.540 1 ATOM 396 C CA . CYS 53 53 ? A 2.407 6.567 -6.955 1.000 1 A 79.540 1 ATOM 397 C C . CYS 53 53 ? A 2.042 7.357 -8.206 1.000 1 A 79.540 1 ATOM 398 O O . CYS 53 53 ? A 1.101 8.152 -8.192 1.000 1 A 79.540 1 ATOM 399 C CB . CYS 53 53 ? A 1.322 5.531 -6.661 1.000 1 A 79.540 1 ATOM 400 S SG . CYS 53 53 ? A 1.036 4.372 -8.017 1.000 1 A 79.540 1 ATOM 401 N N . LYS 54 54 ? A 2.824 7.410 -9.182 1.000 1 A 74.110 1 ATOM 402 C CA . LYS 54 54 ? A 2.707 8.175 -10.420 1.000 1 A 74.110 1 ATOM 403 C C . LYS 54 54 ? A 1.934 7.393 -11.478 1.000 1 A 74.110 1 ATOM 404 O O . LYS 54 54 ? A 1.546 7.948 -12.508 1.000 1 A 74.110 1 ATOM 405 C CB . LYS 54 54 ? A 4.091 8.550 -10.952 1.000 1 A 74.110 1 ATOM 406 C CG . LYS 54 54 ? A 4.861 9.506 -10.054 1.000 1 A 74.110 1 ATOM 407 C CD . LYS 54 54 ? A 6.199 9.896 -10.670 1.000 1 A 74.110 1 ATOM 408 C CE . LYS 54 54 ? A 6.998 10.804 -9.745 1.000 1 A 74.110 1 ATOM 409 N NZ . LYS 54 54 ? A 8.329 11.152 -10.325 1.000 1 A 74.110 1 ATOM 410 N N . CYS 55 55 ? A 1.557 6.106 -11.139 1.000 1 A 73.770 1 ATOM 411 C CA . CYS 55 55 ? A 0.789 5.240 -12.027 1.000 1 A 73.770 1 ATOM 412 C C . CYS 55 55 ? A -0.368 4.584 -11.282 1.000 1 A 73.770 1 ATOM 413 O O . CYS 55 55 ? A -0.289 4.366 -10.072 1.000 1 A 73.770 1 ATOM 414 C CB . CYS 55 55 ? A 1.689 4.166 -12.638 1.000 1 A 73.770 1 ATOM 415 S SG . CYS 55 55 ? A 0.858 3.130 -13.862 1.000 1 A 73.770 1 ATOM 416 N N . PRO 56 56 ? A -1.431 4.390 -12.089 1.000 1 A 79.610 1 ATOM 417 C CA . PRO 56 56 ? A -2.562 3.700 -11.464 1.000 1 A 79.610 1 ATOM 418 C C . PRO 56 56 ? A -2.217 2.279 -11.024 1.000 1 A 79.610 1 ATOM 419 O O . PRO 56 56 ? A -1.771 1.468 -11.839 1.000 1 A 79.610 1 ATOM 420 C CB . PRO 56 56 ? A -3.622 3.687 -12.569 1.000 1 A 79.610 1 ATOM 421 C CG . PRO 56 56 ? A -2.853 3.874 -13.837 1.000 1 A 79.610 1 ATOM 422 C CD . PRO 56 56 ? A -1.546 4.538 -13.509 1.000 1 A 79.610 1 ATOM 423 N N . GLN 57 57 ? A -2.149 2.076 -9.757 1.000 1 A 84.500 1 ATOM 424 C CA . GLN 57 57 ? A -1.955 0.757 -9.163 1.000 1 A 84.500 1 ATOM 425 C C . GLN 57 57 ? A -3.215 0.289 -8.441 1.000 1 A 84.500 1 ATOM 426 O O . GLN 57 57 ? A -3.999 1.107 -7.956 1.000 1 A 84.500 1 ATOM 427 C CB . GLN 57 57 ? A -0.770 0.773 -8.196 1.000 1 A 84.500 1 ATOM 428 C CG . GLN 57 57 ? A 0.544 1.194 -8.840 1.000 1 A 84.500 1 ATOM 429 C CD . GLN 57 57 ? A 1.045 0.190 -9.862 1.000 1 A 84.500 1 ATOM 430 O OE1 . GLN 57 57 ? A 1.345 -0.960 -9.527 1.000 1 A 84.500 1 ATOM 431 N NE2 . GLN 57 57 ? A 1.140 0.619 -11.116 1.000 1 A 84.500 1 ATOM 432 N N . ARG 58 58 ? A -3.418 -1.053 -8.437 1.000 1 A 89.610 1 ATOM 433 C CA . ARG 58 58 ? A -4.557 -1.651 -7.748 1.000 1 A 89.610 1 ATOM 434 C C . ARG 58 58 ? A -4.209 -1.984 -6.301 1.000 1 A 89.610 1 ATOM 435 O O . ARG 58 58 ? A -3.154 -2.560 -6.027 1.000 1 A 89.610 1 ATOM 436 C CB . ARG 58 58 ? A -5.026 -2.912 -8.477 1.000 1 A 89.610 1 ATOM 437 C CG . ARG 58 58 ? A -6.453 -3.320 -8.146 1.000 1 A 89.610 1 ATOM 438 C CD . ARG 58 58 ? A -6.878 -4.559 -8.921 1.000 1 A 89.610 1 ATOM 439 N NE . ARG 58 58 ? A -8.254 -4.451 -9.398 1.000 1 A 89.610 1 ATOM 440 C CZ . ARG 58 58 ? A -8.667 -4.813 -10.609 1.000 1 A 89.610 1 ATOM 441 N NH1 . ARG 58 58 ? A -7.815 -5.317 -11.494 1.000 1 A 89.610 1 ATOM 442 N NH2 . ARG 58 58 ? A -9.943 -4.671 -10.939 1.000 1 A 89.610 1 ATOM 443 N N . CYS 59 59 ? A -5.066 -1.570 -5.452 1.000 1 A 90.830 1 ATOM 444 C CA . CYS 59 59 ? A -4.905 -1.901 -4.041 1.000 1 A 90.830 1 ATOM 445 C C . CYS 59 59 ? A -5.056 -3.400 -3.812 1.000 1 A 90.830 1 ATOM 446 O O . CYS 59 59 ? A -5.987 -4.021 -4.329 1.000 1 A 90.830 1 ATOM 447 C CB . CYS 59 59 ? A -5.923 -1.141 -3.192 1.000 1 A 90.830 1 ATOM 448 S SG . CYS 59 59 ? A -5.826 -1.517 -1.428 1.000 1 A 90.830 1 ATOM 449 N N . ALA 60 60 ? A -4.219 -4.018 -3.092 1.000 1 A 90.430 1 ATOM 450 C CA . ALA 60 60 ? A -4.202 -5.450 -2.807 1.000 1 A 90.430 1 ATOM 451 C C . ALA 60 60 ? A -5.308 -5.827 -1.825 1.000 1 A 90.430 1 ATOM 452 O O . ALA 60 60 ? A -5.656 -7.003 -1.693 1.000 1 A 90.430 1 ATOM 453 C CB . ALA 60 60 ? A -2.841 -5.867 -2.256 1.000 1 A 90.430 1 ATOM 454 N N . VAL 61 61 ? A -5.898 -4.830 -1.181 1.000 1 A 90.980 1 ATOM 455 C CA . VAL 61 61 ? A -6.921 -5.064 -0.166 1.000 1 A 90.980 1 ATOM 456 C C . VAL 61 61 ? A -8.307 -4.869 -0.775 1.000 1 A 90.980 1 ATOM 457 O O . VAL 61 61 ? A -9.134 -5.784 -0.757 1.000 1 A 90.980 1 ATOM 458 C CB . VAL 61 61 ? A -6.737 -4.130 1.051 1.000 1 A 90.980 1 ATOM 459 C CG1 . VAL 61 61 ? A -7.864 -4.333 2.062 1.000 1 A 90.980 1 ATOM 460 C CG2 . VAL 61 61 ? A -5.378 -4.368 1.705 1.000 1 A 90.980 1 ATOM 461 N N . CYS 62 62 ? A -8.594 -3.787 -1.433 1.000 1 A 91.040 1 ATOM 462 C CA . CYS 62 62 ? A -9.928 -3.431 -1.903 1.000 1 A 91.040 1 ATOM 463 C C . CYS 62 62 ? A -10.023 -3.556 -3.419 1.000 1 A 91.040 1 ATOM 464 O O . CYS 62 62 ? A -11.112 -3.459 -3.988 1.000 1 A 91.040 1 ATOM 465 C CB . CYS 62 62 ? A -10.285 -2.008 -1.476 1.000 1 A 91.040 1 ATOM 466 S SG . CYS 62 62 ? A -9.212 -0.743 -2.191 1.000 1 A 91.040 1 ATOM 467 N N . GLN 63 63 ? A -8.840 -3.731 -4.039 1.000 1 A 89.640 1 ATOM 468 C CA . GLN 63 63 ? A -8.734 -3.977 -5.473 1.000 1 A 89.640 1 ATOM 469 C C . GLN 63 63 ? A -9.196 -2.763 -6.274 1.000 1 A 89.640 1 ATOM 470 O O . GLN 63 63 ? A -9.606 -2.895 -7.429 1.000 1 A 89.640 1 ATOM 471 C CB . GLN 63 63 ? A -9.550 -5.209 -5.869 1.000 1 A 89.640 1 ATOM 472 C CG . GLN 63 63 ? A -9.055 -6.503 -5.238 1.000 1 A 89.640 1 ATOM 473 C CD . GLN 63 63 ? A -7.672 -6.900 -5.720 1.000 1 A 89.640 1 ATOM 474 O OE1 . GLN 63 63 ? A -7.004 -6.139 -6.426 1.000 1 A 89.640 1 ATOM 475 N NE2 . GLN 63 63 ? A -7.234 -8.096 -5.343 1.000 1 A 89.640 1 ATOM 476 N N . ARG 64 64 ? A -9.241 -1.612 -5.672 1.000 1 A 88.300 1 ATOM 477 C CA . ARG 64 64 ? A -9.540 -0.346 -6.332 1.000 1 A 88.300 1 ATOM 478 C C . ARG 64 64 ? A -8.259 0.389 -6.713 1.000 1 A 88.300 1 ATOM 479 O O . ARG 64 64 ? A -7.189 0.106 -6.169 1.000 1 A 88.300 1 ATOM 480 C CB . ARG 64 64 ? A -10.404 0.540 -5.432 1.000 1 A 88.300 1 ATOM 481 C CG . ARG 64 64 ? A -11.801 -0.007 -5.188 1.000 1 A 88.300 1 ATOM 482 C CD . ARG 64 64 ? A -12.610 0.901 -4.272 1.000 1 A 88.300 1 ATOM 483 N NE . ARG 64 64 ? A -13.443 0.133 -3.351 1.000 1 A 88.300 1 ATOM 484 C CZ . ARG 64 64 ? A -14.585 0.564 -2.822 1.000 1 A 88.300 1 ATOM 485 N NH1 . ARG 64 64 ? A -15.054 1.771 -3.114 1.000 1 A 88.300 1 ATOM 486 N NH2 . ARG 64 64 ? A -15.263 -0.218 -1.994 1.000 1 A 88.300 1 ATOM 487 N N . LEU 65 65 ? A -8.330 1.297 -7.557 1.000 1 A 87.120 1 ATOM 488 C CA . LEU 65 65 ? A -7.175 2.023 -8.075 1.000 1 A 87.120 1 ATOM 489 C C . LEU 65 65 ? A -6.663 3.030 -7.051 1.000 1 A 87.120 1 ATOM 490 O O . LEU 65 65 ? A -7.454 3.713 -6.397 1.000 1 A 87.120 1 ATOM 491 C CB . LEU 65 65 ? A -7.533 2.740 -9.379 1.000 1 A 87.120 1 ATOM 492 C CG . LEU 65 65 ? A -7.776 1.849 -10.598 1.000 1 A 87.120 1 ATOM 493 C CD1 . LEU 65 65 ? A -8.322 2.675 -11.758 1.000 1 A 87.120 1 ATOM 494 C CD2 . LEU 65 65 ? A -6.492 1.133 -11.003 1.000 1 A 87.120 1 ATOM 495 N N . LEU 66 66 ? A -5.287 3.091 -6.823 1.000 1 A 79.980 1 ATOM 496 C CA . LEU 66 66 ? A -4.600 4.017 -5.930 1.000 1 A 79.980 1 ATOM 497 C C . LEU 66 66 ? A -4.445 5.387 -6.582 1.000 1 A 79.980 1 ATOM 498 O O . LEU 66 66 ? A -3.548 6.153 -6.221 1.000 1 A 79.980 1 ATOM 499 C CB . LEU 66 66 ? A -3.226 3.466 -5.539 1.000 1 A 79.980 1 ATOM 500 C CG . LEU 66 66 ? A -3.220 2.151 -4.759 1.000 1 A 79.980 1 ATOM 501 C CD1 . LEU 66 66 ? A -2.807 0.998 -5.667 1.000 1 A 79.980 1 ATOM 502 C CD2 . LEU 66 66 ? A -2.291 2.248 -3.554 1.000 1 A 79.980 1 ATOM 503 N N . TRP 67 67 ? A -5.375 5.804 -7.437 1.000 1 A 73.560 1 ATOM 504 C CA . TRP 67 67 ? A -5.324 6.947 -8.342 1.000 1 A 73.560 1 ATOM 505 C C . TRP 67 67 ? A -6.380 7.983 -7.970 1.000 1 A 73.560 1 ATOM 506 O O . TRP 67 67 ? A -6.286 9.146 -8.370 1.000 1 A 73.560 1 ATOM 507 C CB . TRP 67 67 ? A -5.522 6.496 -9.791 1.000 1 A 73.560 1 ATOM 508 C CG . TRP 67 67 ? A -6.087 7.557 -10.688 1.000 1 A 73.560 1 ATOM 509 C CD1 . TRP 67 67 ? A -7.399 7.917 -10.812 1.000 1 A 73.560 1 ATOM 510 C CD2 . TRP 67 67 ? A -5.354 8.391 -11.590 1.000 1 A 73.560 1 ATOM 511 N NE1 . TRP 67 67 ? A -7.527 8.927 -11.737 1.000 1 A 73.560 1 ATOM 512 C CE2 . TRP 67 67 ? A -6.288 9.236 -12.229 1.000 1 A 73.560 1 ATOM 513 C CE3 . TRP 67 67 ? A -3.997 8.507 -11.920 1.000 1 A 73.560 1 ATOM 514 C CZ2 . TRP 67 67 ? A -5.907 10.186 -13.181 1.000 1 A 73.560 1 ATOM 515 C CZ3 . TRP 67 67 ? A -3.620 9.452 -12.867 1.000 1 A 73.560 1 ATOM 516 C CH2 . TRP 67 67 ? A -4.573 10.278 -13.485 1.000 1 A 73.560 1 ATOM 517 N N . ASN 68 68 ? A -7.123 7.665 -6.743 1.000 1 A 61.580 1 ATOM 518 C CA . ASN 68 68 ? A -8.133 8.642 -6.350 1.000 1 A 61.580 1 ATOM 519 C C . ASN 68 68 ? A -7.761 9.339 -5.045 1.000 1 A 61.580 1 ATOM 520 O O . ASN 68 68 ? A -6.902 8.858 -4.303 1.000 1 A 61.580 1 ATOM 521 C CB . ASN 68 68 ? A -9.504 7.975 -6.224 1.000 1 A 61.580 1 ATOM 522 C CG . ASN 68 68 ? A -9.586 7.027 -5.044 1.000 1 A 61.580 1 ATOM 523 O OD1 . ASN 68 68 ? A -8.623 6.871 -4.289 1.000 1 A 61.580 1 ATOM 524 N ND2 . ASN 68 68 ? A -10.738 6.387 -4.876 1.000 1 A 61.580 1 ATOM 525 N N . LEU 69 69 ? A -7.513 10.782 -4.942 1.000 1 A 56.190 1 ATOM 526 C CA . LEU 69 69 ? A -7.558 12.002 -4.143 1.000 1 A 56.190 1 ATOM 527 C C . LEU 69 69 ? A -6.400 12.045 -3.152 1.000 1 A 56.190 1 ATOM 528 O O . LEU 69 69 ? A -5.969 13.125 -2.741 1.000 1 A 56.190 1 ATOM 529 C CB . LEU 69 69 ? A -8.889 12.103 -3.394 1.000 1 A 56.190 1 ATOM 530 C CG . LEU 69 69 ? A -10.130 12.362 -4.250 1.000 1 A 56.190 1 ATOM 531 C CD1 . LEU 69 69 ? A -11.396 12.155 -3.425 1.000 1 A 56.190 1 ATOM 532 C CD2 . LEU 69 69 ? A -10.092 13.769 -4.836 1.000 1 A 56.190 1 ATOM 533 N N . SER 70 70 ? A -5.280 11.145 -3.376 1.000 1 A 60.680 1 ATOM 534 C CA . SER 70 70 ? A -4.016 11.366 -2.681 1.000 1 A 60.680 1 ATOM 535 C C . SER 70 70 ? A -2.944 10.394 -3.163 1.000 1 A 60.680 1 ATOM 536 O O . SER 70 70 ? A -3.188 9.189 -3.258 1.000 1 A 60.680 1 ATOM 537 C CB . SER 70 70 ? A -4.203 11.224 -1.170 1.000 1 A 60.680 1 ATOM 538 O OG . SER 70 70 ? A -3.037 11.637 -0.478 1.000 1 A 60.680 1 ATOM 539 N N . GLN 71 71 ? A -2.512 10.505 -4.398 1.000 1 A 71.300 1 ATOM 540 C CA . GLN 71 71 ? A -1.414 9.795 -5.045 1.000 1 A 71.300 1 ATOM 541 C C . GLN 71 71 ? A -0.497 9.142 -4.014 1.000 1 A 71.300 1 ATOM 542 O O . GLN 71 71 ? A 0.653 8.816 -4.316 1.000 1 A 71.300 1 ATOM 543 C CB . GLN 71 71 ? A -0.610 10.745 -5.935 1.000 1 A 71.300 1 ATOM 544 C CG . GLN 71 71 ? A -1.403 11.308 -7.107 1.000 1 A 71.300 1 ATOM 545 C CD . GLN 71 71 ? A -0.521 11.969 -8.149 1.000 1 A 71.300 1 ATOM 546 O OE1 . GLN 71 71 ? A 0.530 12.532 -7.825 1.000 1 A 71.300 1 ATOM 547 N NE2 . GLN 71 71 ? A -0.941 11.907 -9.408 1.000 1 A 71.300 1 ATOM 548 N N . LEU 72 72 ? A -1.114 9.135 -2.829 1.000 1 A 83.190 1 ATOM 549 C CA . LEU 72 72 ? A -0.287 8.548 -1.780 1.000 1 A 83.190 1 ATOM 550 C C . LEU 72 72 ? A -0.624 7.074 -1.583 1.000 1 A 83.190 1 ATOM 551 O O . LEU 72 72 ? A -1.795 6.713 -1.450 1.000 1 A 83.190 1 ATOM 552 C CB . LEU 72 72 ? A -0.473 9.307 -0.463 1.000 1 A 83.190 1 ATOM 553 C CG . LEU 72 72 ? A 0.143 10.705 -0.393 1.000 1 A 83.190 1 ATOM 554 C CD1 . LEU 72 72 ? A -0.441 11.483 0.781 1.000 1 A 83.190 1 ATOM 555 C CD2 . LEU 72 72 ? A 1.661 10.615 -0.279 1.000 1 A 83.190 1 ATOM 556 N N . ALA 73 73 ? A 0.247 6.220 -1.828 1.000 1 A 88.720 1 ATOM 557 C CA . ALA 73 73 ? A 0.152 4.771 -1.676 1.000 1 A 88.720 1 ATOM 558 C C . ALA 73 73 ? A 1.210 4.251 -0.707 1.000 1 A 88.720 1 ATOM 559 O O . ALA 73 73 ? A 2.164 4.961 -0.380 1.000 1 A 88.720 1 ATOM 560 C CB . ALA 73 73 ? A 0.294 4.083 -3.032 1.000 1 A 88.720 1 ATOM 561 N N . MET 74 74 ? A 0.849 3.089 -0.109 1.000 1 A 90.530 1 ATOM 562 C CA . MET 74 74 ? A 1.794 2.383 0.751 1.000 1 A 90.530 1 ATOM 563 C C . MET 74 74 ? A 2.268 1.091 0.093 1.000 1 A 90.530 1 ATOM 564 O O . MET 74 74 ? A 1.461 0.334 -0.449 1.000 1 A 90.530 1 ATOM 565 C CB . MET 74 74 ? A 1.161 2.076 2.109 1.000 1 A 90.530 1 ATOM 566 C CG . MET 74 74 ? A 0.720 3.314 2.874 1.000 1 A 90.530 1 ATOM 567 S SD . MET 74 74 ? A 0.619 3.024 4.683 1.000 1 A 90.530 1 ATOM 568 C CE . MET 74 74 ? A -0.866 1.984 4.758 1.000 1 A 90.530 1 ATOM 569 N N . GLU 75 75 ? A 3.568 0.939 0.082 1.000 1 A 91.140 1 ATOM 570 C CA . GLU 75 75 ? A 4.171 -0.252 -0.509 1.000 1 A 91.140 1 ATOM 571 C C . GLU 75 75 ? A 5.019 -1.006 0.511 1.000 1 A 91.140 1 ATOM 572 O O . GLU 75 75 ? A 5.784 -0.397 1.261 1.000 1 A 91.140 1 ATOM 573 C CB . GLU 75 75 ? A 5.021 0.123 -1.726 1.000 1 A 91.140 1 ATOM 574 C CG . GLU 75 75 ? A 5.670 -1.069 -2.413 1.000 1 A 91.140 1 ATOM 575 C CD . GLU 75 75 ? A 6.563 -0.677 -3.580 1.000 1 A 91.140 1 ATOM 576 O OE1 . GLU 75 75 ? A 7.166 -1.573 -4.212 1.000 1 A 91.140 1 ATOM 577 O OE2 . GLU 75 75 ? A 6.661 0.538 -3.863 1.000 1 A 91.140 1 ATOM 578 N N . CYS 76 76 ? A 4.721 -2.298 0.557 1.000 1 A 91.260 1 ATOM 579 C CA . CYS 76 76 ? A 5.523 -3.147 1.431 1.000 1 A 91.260 1 ATOM 580 C C . CYS 76 76 ? A 6.931 -3.325 0.875 1.000 1 A 91.260 1 ATOM 581 O O . CYS 76 76 ? A 7.102 -3.691 -0.289 1.000 1 A 91.260 1 ATOM 582 C CB . CYS 76 76 ? A 4.859 -4.512 1.609 1.000 1 A 91.260 1 ATOM 583 S SG . CYS 76 76 ? A 5.780 -5.634 2.684 1.000 1 A 91.260 1 ATOM 584 N N . GLN 77 77 ? A 8.009 -3.092 1.525 1.000 1 A 88.940 1 ATOM 585 C CA . GLN 77 77 ? A 9.404 -3.164 1.102 1.000 1 A 88.940 1 ATOM 586 C C . GLN 77 77 ? A 9.876 -4.612 1.012 1.000 1 A 88.940 1 ATOM 587 O O . GLN 77 77 ? A 10.928 -4.892 0.433 1.000 1 A 88.940 1 ATOM 588 C CB . GLN 77 77 ? A 10.298 -2.379 2.063 1.000 1 A 88.940 1 ATOM 589 C CG . GLN 77 77 ? A 10.060 -0.875 2.035 1.000 1 A 88.940 1 ATOM 590 C CD . GLN 77 77 ? A 10.445 -0.245 0.709 1.000 1 A 88.940 1 ATOM 591 O OE1 . GLN 77 77 ? A 11.502 -0.548 0.147 1.000 1 A 88.940 1 ATOM 592 N NE2 . GLN 77 77 ? A 9.591 0.637 0.202 1.000 1 A 88.940 1 ATOM 593 N N . VAL 78 78 ? A 9.093 -5.453 1.553 1.000 1 A 85.980 1 ATOM 594 C CA . VAL 78 78 ? A 9.438 -6.870 1.608 1.000 1 A 85.980 1 ATOM 595 C C . VAL 78 78 ? A 8.758 -7.611 0.459 1.000 1 A 85.980 1 ATOM 596 O O . VAL 78 78 ? A 9.429 -8.213 -0.383 1.000 1 A 85.980 1 ATOM 597 C CB . VAL 78 78 ? A 9.036 -7.499 2.961 1.000 1 A 85.980 1 ATOM 598 C CG1 . VAL 78 78 ? A 9.385 -8.986 2.988 1.000 1 A 85.980 1 ATOM 599 C CG2 . VAL 78 78 ? A 9.719 -6.766 4.114 1.000 1 A 85.980 1 ATOM 600 N N . CYS 79 79 ? A 7.436 -7.528 0.326 1.000 1 A 87.050 1 ATOM 601 C CA . CYS 79 79 ? A 6.689 -8.317 -0.648 1.000 1 A 87.050 1 ATOM 602 C C . CYS 79 79 ? A 6.257 -7.457 -1.830 1.000 1 A 87.050 1 ATOM 603 O O . CYS 79 79 ? A 5.885 -7.981 -2.881 1.000 1 A 87.050 1 ATOM 604 C CB . CYS 79 79 ? A 5.464 -8.955 0.006 1.000 1 A 87.050 1 ATOM 605 S SG . CYS 79 79 ? A 4.236 -7.758 0.575 1.000 1 A 87.050 1 ATOM 606 N N . GLY 80 80 ? A 6.325 -6.151 -1.680 1.000 1 A 87.510 1 ATOM 607 C CA . GLY 80 80 ? A 6.077 -5.252 -2.796 1.000 1 A 87.510 1 ATOM 608 C C . GLY 80 80 ? A 4.602 -4.983 -3.030 1.000 1 A 87.510 1 ATOM 609 O O . GLY 80 80 ? A 4.226 -4.395 -4.046 1.000 1 A 87.510 1 ATOM 610 N N . VAL 81 81 ? A 3.767 -5.397 -2.164 1.000 1 A 90.090 1 ATOM 611 C CA . VAL 81 81 ? A 2.336 -5.152 -2.308 1.000 1 A 90.090 1 ATOM 612 C C . VAL 81 81 ? A 2.036 -3.676 -2.057 1.000 1 A 90.090 1 ATOM 613 O O . VAL 81 81 ? A 2.685 -3.037 -1.225 1.000 1 A 90.090 1 ATOM 614 C CB . VAL 81 81 ? A 1.509 -6.035 -1.346 1.000 1 A 90.090 1 ATOM 615 C CG1 . VAL 81 81 ? A 1.596 -7.505 -1.752 1.000 1 A 90.090 1 ATOM 616 C CG2 . VAL 81 81 ? A 1.986 -5.845 0.093 1.000 1 A 90.090 1 ATOM 617 N N . VAL 82 82 ? A 1.109 -3.184 -2.809 1.000 1 A 90.700 1 ATOM 618 C CA . VAL 82 82 ? A 0.737 -1.775 -2.739 1.000 1 A 90.700 1 ATOM 619 C C . VAL 82 82 ? A -0.698 -1.644 -2.235 1.000 1 A 90.700 1 ATOM 620 O O . VAL 82 82 ? A -1.593 -2.356 -2.696 1.000 1 A 90.700 1 ATOM 621 C CB . VAL 82 82 ? A 0.885 -1.080 -4.112 1.000 1 A 90.700 1 ATOM 622 C CG1 . VAL 82 82 ? A 0.558 0.408 -4.002 1.000 1 A 90.700 1 ATOM 623 C CG2 . VAL 82 82 ? A 2.296 -1.281 -4.661 1.000 1 A 90.700 1 ATOM 624 N N . ILE 83 83 ? A -0.953 -0.699 -1.283 1.000 1 A 91.670 1 ATOM 625 C CA . ILE 83 83 ? A -2.273 -0.539 -0.683 1.000 1 A 91.670 1 ATOM 626 C C . ILE 83 83 ? A -2.572 0.945 -0.481 1.000 1 A 91.670 1 ATOM 627 O O . ILE 83 83 ? A -1.663 1.778 -0.514 1.000 1 A 91.670 1 ATOM 628 C CB . ILE 83 83 ? A -2.379 -1.295 0.660 1.000 1 A 91.670 1 ATOM 629 C CG1 . ILE 83 83 ? A -1.358 -0.746 1.664 1.000 1 A 91.670 1 ATOM 630 C CG2 . ILE 83 83 ? A -2.186 -2.799 0.450 1.000 1 A 91.670 1 ATOM 631 C CD1 . ILE 83 83 ? A -1.586 -1.210 3.096 1.000 1 A 91.670 1 ATOM 632 N N . HIS 84 84 ? A -3.850 1.230 -0.277 1.000 1 A 91.420 1 ATOM 633 C CA . HIS 84 84 ? A -4.262 2.551 0.186 1.000 1 A 91.420 1 ATOM 634 C C . HIS 84 84 ? A -3.815 2.795 1.624 1.000 1 A 91.420 1 ATOM 635 O O . HIS 84 84 ? A -3.694 1.852 2.409 1.000 1 A 91.420 1 ATOM 636 C CB . HIS 84 84 ? A -5.779 2.709 0.074 1.000 1 A 91.420 1 ATOM 637 C CG . HIS 84 84 ? A -6.290 2.618 -1.329 1.000 1 A 91.420 1 ATOM 638 N ND1 . HIS 84 84 ? A -7.070 1.571 -1.770 1.000 1 A 91.420 1 ATOM 639 C CD2 . HIS 84 84 ? A -6.133 3.446 -2.388 1.000 1 A 91.420 1 ATOM 640 C CE1 . HIS 84 84 ? A -7.371 1.760 -3.044 1.000 1 A 91.420 1 ATOM 641 N NE2 . HIS 84 84 ? A -6.815 2.891 -3.443 1.000 1 A 91.420 1 ATOM 642 N N . LYS 85 85 ? A -3.696 4.022 1.854 1.000 1 A 88.590 1 ATOM 643 C CA . LYS 85 85 ? A -3.447 4.358 3.253 1.000 1 A 88.590 1 ATOM 644 C C . LYS 85 85 ? A -4.572 3.850 4.149 1.000 1 A 88.590 1 ATOM 645 O O . LYS 85 85 ? A -4.321 3.360 5.252 1.000 1 A 88.590 1 ATOM 646 C CB . LYS 85 85 ? A -3.286 5.870 3.421 1.000 1 A 88.590 1 ATOM 647 C CG . LYS 85 85 ? A -2.818 6.292 4.806 1.000 1 A 88.590 1 ATOM 648 C CD . LYS 85 85 ? A -2.603 7.798 4.888 1.000 1 A 88.590 1 ATOM 649 C CE . LYS 85 85 ? A -2.230 8.234 6.298 1.000 1 A 88.590 1 ATOM 650 N NZ . LYS 85 85 ? A -2.073 9.716 6.397 1.000 1 A 88.590 1 ATOM 651 N N . GLN 86 86 ? A -5.830 3.902 3.696 1.000 1 A 89.170 1 ATOM 652 C CA . GLN 86 86 ? A -7.026 3.507 4.432 1.000 1 A 89.170 1 ATOM 653 C C . GLN 86 86 ? A -7.124 1.988 4.547 1.000 1 A 89.170 1 ATOM 654 O O . GLN 86 86 ? A -7.812 1.470 5.429 1.000 1 A 89.170 1 ATOM 655 C CB . GLN 86 86 ? A -8.280 4.065 3.758 1.000 1 A 89.170 1 ATOM 656 C CG . GLN 86 86 ? A -8.378 5.584 3.802 1.000 1 A 89.170 1 ATOM 657 C CD . GLN 86 86 ? A -9.505 6.124 2.942 1.000 1 A 89.170 1 ATOM 658 O OE1 . GLN 86 86 ? A -10.579 5.522 2.853 1.000 1 A 89.170 1 ATOM 659 N NE2 . GLN 86 86 ? A -9.268 7.264 2.302 1.000 1 A 89.170 1 ATOM 660 N N . CYS 87 87 ? A -6.391 1.281 3.769 1.000 1 A 91.180 1 ATOM 661 C CA . CYS 87 87 ? A -6.437 -0.176 3.724 1.000 1 A 91.180 1 ATOM 662 C C . CYS 87 87 ? A -5.319 -0.784 4.562 1.000 1 A 91.180 1 ATOM 663 O O . CYS 87 87 ? A -5.148 -2.004 4.586 1.000 1 A 91.180 1 ATOM 664 C CB . CYS 87 87 ? A -6.332 -0.671 2.281 1.000 1 A 91.180 1 ATOM 665 S SG . CYS 87 87 ? A -7.772 -0.271 1.267 1.000 1 A 91.180 1 ATOM 666 N N . TYR 88 88 ? A -4.619 0.038 5.313 1.000 1 A 90.840 1 ATOM 667 C CA . TYR 88 88 ? A -3.463 -0.366 6.104 1.000 1 A 90.840 1 ATOM 668 C C . TYR 88 88 ? A -3.858 -1.381 7.169 1.000 1 A 90.840 1 ATOM 669 O O . TYR 88 88 ? A -3.196 -2.409 7.333 1.000 1 A 90.840 1 ATOM 670 C CB . TYR 88 88 ? A -2.809 0.853 6.762 1.000 1 A 90.840 1 ATOM 671 C CG . TYR 88 88 ? A -1.663 0.505 7.681 1.000 1 A 90.840 1 ATOM 672 C CD1 . TYR 88 88 ? A -1.836 0.479 9.063 1.000 1 A 90.840 1 ATOM 673 C CD2 . TYR 88 88 ? A -0.405 0.203 7.169 1.000 1 A 90.840 1 ATOM 674 C CE1 . TYR 88 88 ? A -0.782 0.161 9.913 1.000 1 A 90.840 1 ATOM 675 C CE2 . TYR 88 88 ? A 0.655 -0.117 8.010 1.000 1 A 90.840 1 ATOM 676 C CZ . TYR 88 88 ? A 0.457 -0.135 9.379 1.000 1 A 90.840 1 ATOM 677 O OH . TYR 88 88 ? A 1.504 -0.451 10.216 1.000 1 A 90.840 1 ATOM 678 N N . THR 89 89 ? A -4.851 -1.126 7.826 1.000 1 A 90.850 1 ATOM 679 C CA . THR 89 89 ? A -5.275 -1.967 8.939 1.000 1 A 90.850 1 ATOM 680 C C . THR 89 89 ? A -5.632 -3.369 8.453 1.000 1 A 90.850 1 ATOM 681 O O . THR 89 89 ? A -5.288 -4.362 9.097 1.000 1 A 90.850 1 ATOM 682 C CB . THR 89 89 ? A -6.481 -1.354 9.675 1.000 1 A 90.850 1 ATOM 683 O OG1 . THR 89 89 ? A -7.499 -1.027 8.722 1.000 1 A 90.850 1 ATOM 684 C CG2 . THR 89 89 ? A -6.080 -0.090 10.428 1.000 1 A 90.850 1 ATOM 685 N N . THR 90 90 ? A -6.326 -3.421 7.403 1.000 1 A 91.030 1 ATOM 686 C CA . THR 90 90 ? A -6.726 -4.695 6.816 1.000 1 A 91.030 1 ATOM 687 C C . THR 90 90 ? A -5.520 -5.428 6.237 1.000 1 A 91.030 1 ATOM 688 O O . THR 90 90 ? A -5.419 -6.652 6.345 1.000 1 A 91.030 1 ATOM 689 C CB . THR 90 90 ? A -7.785 -4.495 5.716 1.000 1 A 91.030 1 ATOM 690 O OG1 . THR 90 90 ? A -8.891 -3.759 6.253 1.000 1 A 91.030 1 ATOM 691 C CG2 . THR 90 90 ? A -8.290 -5.834 5.189 1.000 1 A 91.030 1 ATOM 692 N N . ALA 91 91 ? A -4.628 -4.723 5.680 1.000 1 A 88.840 1 ATOM 693 C CA . ALA 91 91 ? A -3.414 -5.259 5.068 1.000 1 A 88.840 1 ATOM 694 C C . ALA 91 91 ? A -2.497 -5.875 6.120 1.000 1 A 88.840 1 ATOM 695 O O . ALA 91 91 ? A -1.805 -6.860 5.850 1.000 1 A 88.840 1 ATOM 696 C CB . ALA 91 91 ? A -2.678 -4.164 4.300 1.000 1 A 88.840 1 ATOM 697 N N . MET 92 92 ? A -2.401 -5.380 7.315 1.000 1 A 87.350 1 ATOM 698 C CA . MET 92 92 ? A -1.558 -5.845 8.413 1.000 1 A 87.350 1 ATOM 699 C C . MET 92 92 ? A -2.046 -7.191 8.941 1.000 1 A 87.350 1 ATOM 700 O O . MET 92 92 ? A -1.288 -7.924 9.578 1.000 1 A 87.350 1 ATOM 701 C CB . MET 92 92 ? A -1.533 -4.818 9.546 1.000 1 A 87.350 1 ATOM 702 C CG . MET 92 92 ? A -0.732 -3.567 9.221 1.000 1 A 87.350 1 ATOM 703 S SD . MET 92 92 ? A 1.038 -3.928 8.899 1.000 1 A 87.350 1 ATOM 704 C CE . MET 92 92 ? A 1.602 -2.296 8.345 1.000 1 A 87.350 1 ATOM 705 N N . LYS 93 93 ? A -3.312 -7.549 8.673 1.000 1 A 87.990 1 ATOM 706 C CA . LYS 93 93 ? A -3.883 -8.824 9.098 1.000 1 A 87.990 1 ATOM 707 C C . LYS 93 93 ? A -3.485 -9.949 8.147 1.000 1 A 87.990 1 ATOM 708 O O . LYS 93 93 ? A -3.592 -11.127 8.492 1.000 1 A 87.990 1 ATOM 709 C CB . LYS 93 93 ? A -5.407 -8.727 9.187 1.000 1 A 87.990 1 ATOM 710 C CG . LYS 93 93 ? A -5.905 -7.778 10.267 1.000 1 A 87.990 1 ATOM 711 C CD . LYS 93 93 ? A -7.425 -7.693 10.278 1.000 1 A 87.990 1 ATOM 712 C CE . LYS 93 93 ? A -7.922 -6.673 11.294 1.000 1 A 87.990 1 ATOM 713 N NZ . LYS 93 93 ? A -9.411 -6.559 11.283 1.000 1 A 87.990 1 ATOM 714 N N . LYS 94 94 ? A -2.985 -9.535 7.014 1.000 1 A 86.440 1 ATOM 715 C CA . LYS 94 94 ? A -2.571 -10.506 6.005 1.000 1 A 86.440 1 ATOM 716 C C . LYS 94 94 ? A -1.093 -10.856 6.152 1.000 1 A 86.440 1 ATOM 717 O O . LYS 94 94 ? A -0.318 -10.076 6.710 1.000 1 A 86.440 1 ATOM 718 C CB . LYS 94 94 ? A -2.846 -9.970 4.600 1.000 1 A 86.440 1 ATOM 719 C CG . LYS 94 94 ? A -4.320 -9.737 4.303 1.000 1 A 86.440 1 ATOM 720 C CD . LYS 94 94 ? A -4.540 -9.322 2.854 1.000 1 A 86.440 1 ATOM 721 C CE . LYS 94 94 ? A -6.016 -9.103 2.552 1.000 1 A 86.440 1 ATOM 722 N NZ . LYS 94 94 ? A -6.243 -8.758 1.117 1.000 1 A 86.440 1 ATOM 723 N N . LYS 95 95 ? A -0.739 -12.081 5.700 1.000 1 A 86.630 1 ATOM 724 C CA . LYS 95 95 ? A 0.639 -12.556 5.784 1.000 1 A 86.630 1 ATOM 725 C C . LYS 95 95 ? A 1.499 -11.945 4.682 1.000 1 A 86.630 1 ATOM 726 O O . LYS 95 95 ? A 1.028 -11.741 3.561 1.000 1 A 86.630 1 ATOM 727 C CB . LYS 95 95 ? A 0.687 -14.083 5.701 1.000 1 A 86.630 1 ATOM 728 C CG . LYS 95 95 ? A -0.002 -14.788 6.860 1.000 1 A 86.630 1 ATOM 729 C CD . LYS 95 95 ? A 0.041 -16.302 6.698 1.000 1 A 86.630 1 ATOM 730 C CE . LYS 95 95 ? A -0.739 -17.005 7.801 1.000 1 A 86.630 1 ATOM 731 N NZ . LYS 95 95 ? A -0.621 -18.491 7.702 1.000 1 A 86.630 1 ATOM 732 N N . CYS 96 96 ? A 2.748 -11.423 5.214 1.000 1 A 87.590 1 ATOM 733 C CA . CYS 96 96 ? A 3.712 -10.899 4.253 1.000 1 A 87.590 1 ATOM 734 C C . CYS 96 96 ? A 4.511 -12.027 3.612 1.000 1 A 87.590 1 ATOM 735 O O . CYS 96 96 ? A 5.282 -12.710 4.288 1.000 1 A 87.590 1 ATOM 736 C CB . CYS 96 96 ? A 4.662 -9.911 4.931 1.000 1 A 87.590 1 ATOM 737 S SG . CYS 96 96 ? A 5.861 -9.164 3.805 1.000 1 A 87.590 1 ATOM 738 N N . VAL 97 97 ? A 4.235 -12.199 2.299 1.000 1 A 84.500 1 ATOM 739 C CA . VAL 97 97 ? A 4.949 -13.234 1.557 1.000 1 A 84.500 1 ATOM 740 C C . VAL 97 97 ? A 5.786 -12.593 0.452 1.000 1 A 84.500 1 ATOM 741 O O . VAL 97 97 ? A 5.247 -11.937 -0.443 1.000 1 A 84.500 1 ATOM 742 C CB . VAL 97 97 ? A 3.978 -14.274 0.955 1.000 1 A 84.500 1 ATOM 743 C CG1 . VAL 97 97 ? A 4.749 -15.378 0.234 1.000 1 A 84.500 1 ATOM 744 C CG2 . VAL 97 97 ? A 3.087 -14.865 2.046 1.000 1 A 84.500 1 ATOM 745 N N . PRO 98 98 ? A 7.137 -12.515 0.738 1.000 1 A 79.420 1 ATOM 746 C CA . PRO 98 98 ? A 8.020 -11.909 -0.262 1.000 1 A 79.420 1 ATOM 747 C C . PRO 98 98 ? A 7.892 -12.562 -1.636 1.000 1 A 79.420 1 ATOM 748 O O . PRO 98 98 ? A 7.808 -13.789 -1.735 1.000 1 A 79.420 1 ATOM 749 C CB . PRO 98 98 ? A 9.418 -12.132 0.321 1.000 1 A 79.420 1 ATOM 750 C CG . PRO 98 98 ? A 9.214 -13.098 1.443 1.000 1 A 79.420 1 ATOM 751 C CD . PRO 98 98 ? A 7.740 -13.226 1.701 1.000 1 A 79.420 1 ATOM 752 N N . SER 99 99 ? A 7.307 -11.831 -2.611 1.000 1 A 68.660 1 ATOM 753 C CA . SER 99 99 ? A 7.216 -12.289 -3.994 1.000 1 A 68.660 1 ATOM 754 C C . SER 99 99 ? A 8.588 -12.317 -4.658 1.000 1 A 68.660 1 ATOM 755 O O . SER 99 99 ? A 9.448 -11.487 -4.354 1.000 1 A 68.660 1 ATOM 756 C CB . SER 99 99 ? A 6.270 -11.394 -4.795 1.000 1 A 68.660 1 ATOM 757 O OG . SER 99 99 ? A 5.807 -12.062 -5.955 1.000 1 A 68.660 1 ATOM 758 N N . LYS 100 100 ? A 9.157 -13.385 -5.076 1.000 1 A 62.800 1 ATOM 759 C CA . LYS 100 100 ? A 10.365 -13.663 -5.847 1.000 1 A 62.800 1 ATOM 760 C C . LYS 100 100 ? A 10.480 -12.725 -7.046 1.000 1 A 62.800 1 ATOM 761 O O . LYS 100 100 ? A 11.415 -12.838 -7.841 1.000 1 A 62.800 1 ATOM 762 C CB . LYS 100 100 ? A 10.378 -15.118 -6.317 1.000 1 A 62.800 1 ATOM 763 C CG . LYS 100 100 ? A 10.555 -16.130 -5.195 1.000 1 A 62.800 1 ATOM 764 C CD . LYS 100 100 ? A 10.508 -17.560 -5.718 1.000 1 A 62.800 1 ATOM 765 C CE . LYS 100 100 ? A 10.486 -18.572 -4.580 1.000 1 A 62.800 1 ATOM 766 N NZ . LYS 100 100 ? A 10.822 -19.947 -5.056 1.000 1 A 62.800 1 ATOM 767 N N . LYS 101 101 ? A 9.604 -11.573 -7.084 1.000 1 A 60.560 1 ATOM 768 C CA . LYS 101 101 ? A 9.663 -10.718 -8.266 1.000 1 A 60.560 1 ATOM 769 C C . LYS 101 101 ? A 10.631 -9.557 -8.058 1.000 1 A 60.560 1 ATOM 770 O O . LYS 101 101 ? A 10.934 -8.819 -8.997 1.000 1 A 60.560 1 ATOM 771 C CB . LYS 101 101 ? A 8.272 -10.185 -8.612 1.000 1 A 60.560 1 ATOM 772 C CG . LYS 101 101 ? A 7.228 -11.271 -8.825 1.000 1 A 60.560 1 ATOM 773 C CD . LYS 101 101 ? A 5.901 -10.687 -9.294 1.000 1 A 60.560 1 ATOM 774 C CE . LYS 101 101 ? A 4.825 -11.759 -9.404 1.000 1 A 60.560 1 ATOM 775 N NZ . LYS 101 101 ? A 3.539 -11.202 -9.922 1.000 1 A 60.560 1 ATOM 776 N N . MET 102 102 ? A 11.634 -9.716 -7.161 1.000 1 A 54.050 1 ATOM 777 C CA . MET 102 102 ? A 12.663 -8.688 -7.035 1.000 1 A 54.050 1 ATOM 778 C C . MET 102 102 ? A 14.043 -9.258 -7.344 1.000 1 A 54.050 1 ATOM 779 O O . MET 102 102 ? A 15.059 -8.682 -6.954 1.000 1 A 54.050 1 ATOM 780 C CB . MET 102 102 ? A 12.650 -8.082 -5.631 1.000 1 A 54.050 1 ATOM 781 C CG . MET 102 102 ? A 13.300 -6.710 -5.549 1.000 1 A 54.050 1 ATOM 782 S SD . MET 102 102 ? A 12.955 -5.862 -3.959 1.000 1 A 54.050 1 ATOM 783 C CE . MET 102 102 ? A 14.260 -6.580 -2.923 1.000 1 A 54.050 1 ATOM 784 N N . ILE 103 103 ? A 14.112 -10.297 -8.260 1.000 1 A 51.330 1 ATOM 785 C CA . ILE 103 103 ? A 15.395 -10.738 -8.797 1.000 1 A 51.330 1 ATOM 786 C C . ILE 103 103 ? A 15.355 -10.707 -10.323 1.000 1 A 51.330 1 ATOM 787 O O . ILE 103 103 ? A 16.040 -11.490 -10.985 1.000 1 A 51.330 1 ATOM 788 C CB . ILE 103 103 ? A 15.759 -12.155 -8.299 1.000 1 A 51.330 1 ATOM 789 C CG1 . ILE 103 103 ? A 15.507 -12.273 -6.792 1.000 1 A 51.330 1 ATOM 790 C CG2 . ILE 103 103 ? A 17.214 -12.490 -8.639 1.000 1 A 51.330 1 ATOM 791 C CD1 . ILE 103 103 ? A 15.589 -13.697 -6.259 1.000 1 A 51.330 1 ATOM 792 N N . GLN 104 104 ? A 14.847 -9.640 -11.018 1.000 1 A 51.400 1 ATOM 793 C CA . GLN 104 104 ? A 15.149 -9.628 -12.446 1.000 1 A 51.400 1 ATOM 794 C C . GLN 104 104 ? A 15.875 -8.346 -12.844 1.000 1 A 51.400 1 ATOM 795 O O . GLN 104 104 ? A 15.747 -7.881 -13.979 1.000 1 A 51.400 1 ATOM 796 C CB . GLN 104 104 ? A 13.868 -9.783 -13.267 1.000 1 A 51.400 1 ATOM 797 C CG . GLN 104 104 ? A 13.295 -11.193 -13.252 1.000 1 A 51.400 1 ATOM 798 C CD . GLN 104 104 ? A 12.280 -11.426 -14.356 1.000 1 A 51.400 1 ATOM 799 O OE1 . GLN 104 104 ? A 11.543 -10.513 -14.743 1.000 1 A 51.400 1 ATOM 800 N NE2 . GLN 104 104 ? A 12.233 -12.650 -14.869 1.000 1 A 51.400 1 ATOM 801 N N . LYS 105 105 ? A 16.682 -7.710 -11.973 1.000 1 A 48.950 1 ATOM 802 C CA . LYS 105 105 ? A 17.491 -6.671 -12.606 1.000 1 A 48.950 1 ATOM 803 C C . LYS 105 105 ? A 18.978 -6.999 -12.510 1.000 1 A 48.950 1 ATOM 804 O O . LYS 105 105 ? A 19.794 -6.123 -12.216 1.000 1 A 48.950 1 ATOM 805 C CB . LYS 105 105 ? A 17.212 -5.310 -11.967 1.000 1 A 48.950 1 ATOM 806 C CG . LYS 105 105 ? A 16.433 -4.355 -12.859 1.000 1 A 48.950 1 ATOM 807 C CD . LYS 105 105 ? A 15.522 -3.446 -12.044 1.000 1 A 48.950 1 ATOM 808 C CE . LYS 105 105 ? A 14.974 -2.302 -12.887 1.000 1 A 48.950 1 ATOM 809 N NZ . LYS 105 105 ? A 13.790 -1.658 -12.243 1.000 1 A 48.950 1 ATOM 810 N N . ALA 106 106 ? A 19.408 -8.272 -12.640 1.000 1 A 52.920 1 ATOM 811 C CA . ALA 106 106 ? A 20.819 -8.638 -12.740 1.000 1 A 52.920 1 ATOM 812 C C . ALA 106 106 ? A 21.118 -9.307 -14.079 1.000 1 A 52.920 1 ATOM 813 O O . ALA 106 106 ? A 20.404 -10.223 -14.496 1.000 1 A 52.920 1 ATOM 814 C CB . ALA 106 106 ? A 21.213 -9.559 -11.589 1.000 1 A 52.920 1 ATOM 815 N N . PHE 107 107 ? A 20.935 -8.588 -15.336 1.000 1 A 52.230 1 ATOM 816 C CA . PHE 107 107 ? A 21.945 -8.750 -16.375 1.000 1 A 52.230 1 ATOM 817 C C . PHE 107 107 ? A 21.395 -8.334 -17.734 1.000 1 A 52.230 1 ATOM 818 O O . PHE 107 107 ? A 20.629 -9.076 -18.353 1.000 1 A 52.230 1 ATOM 819 C CB . PHE 107 107 ? A 22.436 -10.200 -16.429 1.000 1 A 52.230 1 ATOM 820 C CG . PHE 107 107 ? A 23.418 -10.549 -15.343 1.000 1 A 52.230 1 ATOM 821 C CD1 . PHE 107 107 ? A 24.771 -10.275 -15.497 1.000 1 A 52.230 1 ATOM 822 C CD2 . PHE 107 107 ? A 22.987 -11.151 -14.168 1.000 1 A 52.230 1 ATOM 823 C CE1 . PHE 107 107 ? A 25.683 -10.597 -14.493 1.000 1 A 52.230 1 ATOM 824 C CE2 . PHE 107 107 ? A 23.892 -11.476 -13.161 1.000 1 A 52.230 1 ATOM 825 C CZ . PHE 107 107 ? A 25.239 -11.199 -13.326 1.000 1 A 52.230 1 ATOM 826 N N . GLY 108 108 ? A 20.746 -7.167 -17.912 1.000 1 A 51.610 1 ATOM 827 C CA . GLY 108 108 ? A 20.590 -6.472 -19.180 1.000 1 A 51.610 1 ATOM 828 C C . GLY 108 108 ? A 21.905 -6.247 -19.903 1.000 1 A 51.610 1 ATOM 829 O O . GLY 108 108 ? A 22.305 -5.104 -20.134 1.000 1 A 51.610 1 ATOM 830 N N . VAL 109 109 ? A 22.883 -7.298 -19.992 1.000 1 A 59.470 1 ATOM 831 C CA . VAL 109 109 ? A 23.919 -7.204 -21.015 1.000 1 A 59.470 1 ATOM 832 C C . VAL 109 109 ? A 23.326 -7.537 -22.382 1.000 1 A 59.470 1 ATOM 833 O O . VAL 109 109 ? A 22.634 -8.546 -22.536 1.000 1 A 59.470 1 ATOM 834 C CB . VAL 109 109 ? A 25.109 -8.140 -20.707 1.000 1 A 59.470 1 ATOM 835 C CG1 . VAL 109 109 ? A 26.111 -8.136 -21.860 1.000 1 A 59.470 1 ATOM 836 C CG2 . VAL 109 109 ? A 25.788 -7.727 -19.403 1.000 1 A 59.470 1 ATOM 837 N N . ASP 110 110 ? A 22.700 -6.664 -23.112 1.000 1 A 51.640 1 ATOM 838 C CA . ASP 110 110 ? A 22.435 -6.570 -24.545 1.000 1 A 51.640 1 ATOM 839 C C . ASP 110 110 ? A 23.192 -7.649 -25.315 1.000 1 A 51.640 1 ATOM 840 O O . ASP 110 110 ? A 24.423 -7.707 -25.265 1.000 1 A 51.640 1 ATOM 841 C CB . ASP 110 110 ? A 22.813 -5.184 -25.071 1.000 1 A 51.640 1 ATOM 842 C CG . ASP 110 110 ? A 21.752 -4.584 -25.977 1.000 1 A 51.640 1 ATOM 843 O OD1 . ASP 110 110 ? A 21.324 -5.254 -26.942 1.000 1 A 51.640 1 ATOM 844 O OD2 . ASP 110 110 ? A 21.342 -3.431 -25.725 1.000 1 A 51.640 1 ATOM 845 N N . LEU 111 111 ? A 22.830 -8.961 -25.385 1.000 1 A 57.070 1 ATOM 846 C CA . LEU 111 111 ? A 23.218 -10.040 -26.287 1.000 1 A 57.070 1 ATOM 847 C C . LEU 111 111 ? A 23.547 -9.498 -27.674 1.000 1 A 57.070 1 ATOM 848 O O . LEU 111 111 ? A 23.746 -10.269 -28.615 1.000 1 A 57.070 1 ATOM 849 C CB . LEU 111 111 ? A 22.102 -11.084 -26.385 1.000 1 A 57.070 1 ATOM 850 C CG . LEU 111 111 ? A 22.413 -12.466 -25.807 1.000 1 A 57.070 1 ATOM 851 C CD1 . LEU 111 111 ? A 22.243 -12.457 -24.292 1.000 1 A 57.070 1 ATOM 852 C CD2 . LEU 111 111 ? A 21.522 -13.526 -26.445 1.000 1 A 57.070 1 ATOM 853 N N . THR 112 112 ? A 23.618 -8.173 -27.833 1.000 1 A 58.320 1 ATOM 854 C CA . THR 112 112 ? A 23.990 -7.662 -29.147 1.000 1 A 58.320 1 ATOM 855 C C . THR 112 112 ? A 25.497 -7.435 -29.233 1.000 1 A 58.320 1 ATOM 856 O O . THR 112 112 ? A 26.069 -7.436 -30.325 1.000 1 A 58.320 1 ATOM 857 C CB . THR 112 112 ? A 23.252 -6.348 -29.466 1.000 1 A 58.320 1 ATOM 858 O OG1 . THR 112 112 ? A 22.591 -5.880 -28.284 1.000 1 A 58.320 1 ATOM 859 C CG2 . THR 112 112 ? A 22.216 -6.553 -30.567 1.000 1 A 58.320 1 ATOM 860 N N . ILE 113 113 ? A 26.247 -7.551 -28.149 1.000 1 A 58.800 1 ATOM 861 C CA . ILE 113 113 ? A 27.700 -7.414 -28.171 1.000 1 A 58.800 1 ATOM 862 C C . ILE 113 113 ? A 28.345 -8.790 -28.326 1.000 1 A 58.800 1 ATOM 863 O O . ILE 113 113 ? A 29.449 -8.908 -28.864 1.000 1 A 58.800 1 ATOM 864 C CB . ILE 113 113 ? A 28.222 -6.718 -26.895 1.000 1 A 58.800 1 ATOM 865 C CG1 . ILE 113 113 ? A 27.614 -5.317 -26.764 1.000 1 A 58.800 1 ATOM 866 C CG2 . ILE 113 113 ? A 29.752 -6.653 -26.903 1.000 1 A 58.800 1 ATOM 867 C CD1 . ILE 113 113 ? A 27.968 -4.607 -25.464 1.000 1 A 58.800 1 ATOM 868 N N . ALA 114 114 ? A 27.538 -9.975 -28.206 1.000 1 A 56.560 1 ATOM 869 C CA . ALA 114 114 ? A 28.036 -11.339 -28.359 1.000 1 A 56.560 1 ATOM 870 C C . ALA 114 114 ? A 27.858 -11.831 -29.792 1.000 1 A 56.560 1 ATOM 871 O O . ALA 114 114 ? A 28.594 -12.708 -30.250 1.000 1 A 56.560 1 ATOM 872 C CB . ALA 114 114 ? A 27.324 -12.277 -27.386 1.000 1 A 56.560 1 ATOM 873 N N . ALA 115 115 ? A 27.170 -11.022 -30.675 1.000 1 A 57.880 1 ATOM 874 C CA . ALA 115 115 ? A 26.976 -11.392 -32.074 1.000 1 A 57.880 1 ATOM 875 C C . ALA 115 115 ? A 27.855 -10.547 -32.992 1.000 1 A 57.880 1 ATOM 876 O O . ALA 115 115 ? A 27.937 -10.806 -34.195 1.000 1 A 57.880 1 ATOM 877 C CB . ALA 115 115 ? A 25.507 -11.243 -32.465 1.000 1 A 57.880 1 ATOM 878 N N . MET 116 116 ? A 28.822 -9.753 -32.449 1.000 1 A 63.060 1 ATOM 879 C CA . MET 116 116 ? A 29.674 -8.931 -33.303 1.000 1 A 63.060 1 ATOM 880 C C . MET 116 116 ? A 31.135 -9.348 -33.176 1.000 1 A 63.060 1 ATOM 881 O O . MET 116 116 ? A 31.988 -8.876 -33.930 1.000 1 A 63.060 1 ATOM 882 C CB . MET 116 116 ? A 29.520 -7.450 -32.952 1.000 1 A 63.060 1 ATOM 883 C CG . MET 116 116 ? A 28.186 -6.856 -33.373 1.000 1 A 63.060 1 ATOM 884 S SD . MET 116 116 ? A 28.091 -5.050 -33.061 1.000 1 A 63.060 1 ATOM 885 C CE . MET 116 116 ? A 26.361 -4.739 -33.511 1.000 1 A 63.060 1 ATOM 886 N N . MET 117 117 ? A 31.514 -10.609 -32.730 1.000 1 A 63.470 1 ATOM 887 C CA . MET 117 117 ? A 32.888 -11.102 -32.780 1.000 1 A 63.470 1 ATOM 888 C C . MET 117 117 ? A 32.953 -12.462 -33.468 1.000 1 A 63.470 1 ATOM 889 O O . MET 117 117 ? A 33.590 -13.388 -32.963 1.000 1 A 63.470 1 ATOM 890 C CB . MET 117 117 ? A 33.476 -11.200 -31.372 1.000 1 A 63.470 1 ATOM 891 C CG . MET 117 117 ? A 33.782 -9.852 -30.740 1.000 1 A 63.470 1 ATOM 892 S SD . MET 117 117 ? A 34.716 -10.007 -29.168 1.000 1 A 63.470 1 ATOM 893 C CE . MET 117 117 ? A 34.893 -8.257 -28.727 1.000 1 A 63.470 1 ATOM 894 N N . ASP 118 118 ? A 32.202 -12.786 -34.492 1.000 1 A 51.890 1 ATOM 895 C CA . ASP 118 118 ? A 32.580 -13.894 -35.363 1.000 1 A 51.890 1 ATOM 896 C C . ASP 118 118 ? A 33.018 -13.389 -36.736 1.000 1 A 51.890 1 ATOM 897 O O . ASP 118 118 ? A 32.371 -12.516 -37.318 1.000 1 A 51.890 1 ATOM 898 C CB . ASP 118 118 ? A 31.418 -14.879 -35.512 1.000 1 A 51.890 1 ATOM 899 C CG . ASP 118 118 ? A 31.877 -16.298 -35.798 1.000 1 A 51.890 1 ATOM 900 O OD1 . ASP 118 118 ? A 32.612 -16.514 -36.786 1.000 1 A 51.890 1 ATOM 901 O OD2 . ASP 118 118 ? A 31.498 -17.209 -35.031 1.000 1 A 51.890 1 loop_ _atom_type.symbol C N O S loop_ _ma_entry_associated_files.id _ma_entry_associated_files.entry_id _ma_entry_associated_files.file_url _ma_entry_associated_files.file_type _ma_entry_associated_files.file_format _ma_entry_associated_files.file_content _ma_entry_associated_files.details 1 ma-coffe-slac-c97501_g1_i2 https://modelarchive.org/api/projects/ma-coffe-slac-c97501_g1_i2?type=materials_procedures__accompanying_data_file_name archive zip 'archive with multiple files' . loop_ _ma_associated_archive_file_details.id _ma_associated_archive_file_details.archive_file_id _ma_associated_archive_file_details.file_path _ma_associated_archive_file_details.file_format _ma_associated_archive_file_details.file_content _ma_associated_archive_file_details.description 1 1 ma-coffe-slac-c97501_g1_i2_predicted_aligned_error_v1.cif cif 'local pairwise QA scores' 'Predicted aligned error' loop_ _ma_qa_metric.id _ma_qa_metric.name _ma_qa_metric.description _ma_qa_metric.type _ma_qa_metric.mode _ma_qa_metric.type_other_details _ma_qa_metric.software_group_id 1 pLDDT 'Predicted accuracy according to the CA-only lDDT in [0,100]' pLDDT global . . 2 pTM 'Predicted accuracy according to the TM-score score in [0,1]' pTM global . . 3 pLDDT 'Predicted accuracy according to the CA-only lDDT in [0,100]' pLDDT local . . 4 PAE 'Predicted aligned error (in Angstroms)' PAE local-pairwise . . loop_ _ma_qa_metric_global.ordinal_id _ma_qa_metric_global.model_id _ma_qa_metric_global.metric_id _ma_qa_metric_global.metric_value 1 1 1 66.176 2 1 2 0.500 loop_ _ma_qa_metric_local.ordinal_id _ma_qa_metric_local.model_id _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value 1 1 A 1 PHE 3 37.660 2 1 A 2 VAL 3 42.680 3 1 A 3 GLN 3 38.010 4 1 A 4 SER 3 35.880 5 1 A 5 LEU 3 53.910 6 1 A 6 THR 3 50.250 7 1 A 7 ASN 3 41.790 8 1 A 8 LYS 3 44.460 9 1 A 9 ASN 3 40.880 10 1 A 10 HIS 3 36.310 11 1 A 11 VAL 3 46.960 12 1 A 12 THR 3 41.590 13 1 A 13 ASN 3 47.800 14 1 A 14 ASN 3 45.840 15 1 A 15 ALA 3 45.900 16 1 A 16 VAL 3 48.330 17 1 A 17 PRO 3 41.280 18 1 A 18 THR 3 37.060 19 1 A 19 VAL 3 51.050 20 1 A 20 GLU 3 40.010 21 1 A 21 SER 3 43.920 22 1 A 22 ASN 3 45.020 23 1 A 23 VAL 3 46.260 24 1 A 24 SER 3 51.090 25 1 A 25 SER 3 48.120 26 1 A 26 LYS 3 55.730 27 1 A 27 VAL 3 59.150 28 1 A 28 CYS 3 41.830 29 1 A 29 THR 3 47.460 30 1 A 30 ALA 3 43.280 31 1 A 31 SER 3 49.140 32 1 A 32 GLY 3 46.310 33 1 A 33 GLU 3 46.180 34 1 A 34 ALA 3 47.620 35 1 A 35 SER 3 46.360 36 1 A 36 GLY 3 48.870 37 1 A 37 ASP 3 45.310 38 1 A 38 GLY 3 50.730 39 1 A 39 ALA 3 48.290 40 1 A 40 SER 3 52.270 41 1 A 41 THR 3 50.760 42 1 A 42 TYR 3 55.290 43 1 A 43 TYR 3 59.160 44 1 A 44 LYS 3 71.560 45 1 A 45 ALA 3 83.840 46 1 A 46 HIS 3 89.200 47 1 A 47 ASP 3 90.420 48 1 A 48 PHE 3 92.170 49 1 A 49 GLN 3 91.840 50 1 A 50 ILE 3 89.810 51 1 A 51 TYR 3 85.900 52 1 A 52 TYR 3 84.140 53 1 A 53 CYS 3 79.540 54 1 A 54 LYS 3 74.110 55 1 A 55 CYS 3 73.770 56 1 A 56 PRO 3 79.610 57 1 A 57 GLN 3 84.500 58 1 A 58 ARG 3 89.610 59 1 A 59 CYS 3 90.830 60 1 A 60 ALA 3 90.430 61 1 A 61 VAL 3 90.980 62 1 A 62 CYS 3 91.040 63 1 A 63 GLN 3 89.640 64 1 A 64 ARG 3 88.300 65 1 A 65 LEU 3 87.120 66 1 A 66 LEU 3 79.980 67 1 A 67 TRP 3 73.560 68 1 A 68 ASN 3 61.580 69 1 A 69 LEU 3 56.190 70 1 A 70 SER 3 60.680 71 1 A 71 GLN 3 71.300 72 1 A 72 LEU 3 83.190 73 1 A 73 ALA 3 88.720 74 1 A 74 MET 3 90.530 75 1 A 75 GLU 3 91.140 76 1 A 76 CYS 3 91.260 77 1 A 77 GLN 3 88.940 78 1 A 78 VAL 3 85.980 79 1 A 79 CYS 3 87.050 80 1 A 80 GLY 3 87.510 81 1 A 81 VAL 3 90.090 82 1 A 82 VAL 3 90.700 83 1 A 83 ILE 3 91.670 84 1 A 84 HIS 3 91.420 85 1 A 85 LYS 3 88.590 86 1 A 86 GLN 3 89.170 87 1 A 87 CYS 3 91.180 88 1 A 88 TYR 3 90.840 89 1 A 89 THR 3 90.850 90 1 A 90 THR 3 91.030 91 1 A 91 ALA 3 88.840 92 1 A 92 MET 3 87.350 93 1 A 93 LYS 3 87.990 94 1 A 94 LYS 3 86.440 95 1 A 95 LYS 3 86.630 96 1 A 96 CYS 3 87.590 97 1 A 97 VAL 3 84.500 98 1 A 98 PRO 3 79.420 99 1 A 99 SER 3 68.660 100 1 A 100 LYS 3 62.800 101 1 A 101 LYS 3 60.560 102 1 A 102 MET 3 54.050 103 1 A 103 ILE 3 51.330 104 1 A 104 GLN 3 51.400 105 1 A 105 LYS 3 48.950 106 1 A 106 ALA 3 52.920 107 1 A 107 PHE 3 52.230 108 1 A 108 GLY 3 51.610 109 1 A 109 VAL 3 59.470 110 1 A 110 ASP 3 51.640 111 1 A 111 LEU 3 57.070 112 1 A 112 THR 3 58.320 113 1 A 113 ILE 3 58.800 114 1 A 114 ALA 3 56.560 115 1 A 115 ALA 3 57.880 116 1 A 116 MET 3 63.060 117 1 A 117 MET 3 63.470 118 1 A 118 ASP 3 51.890 _database_2.database_id ModelArchive _database_2.database_code ma-coffe-slac-c97501_g1_i2 _database_2.pdbx_DOI 10.5452/ma-coffe-slac-c97501_g1_i2 _pdbx_database_status.entry_id 'ma-coffe-slac-c97501_g1_i2' _pdbx_database_status.date_coordinates 2022-08-30:12:30 _pdbx_database_status.status_code REL loop_ _pdbx_contact_author.id _pdbx_contact_author.name_salutation _pdbx_contact_author.name_first _pdbx_contact_author.name_last _pdbx_contact_author.name_mi _pdbx_contact_author.email _pdbx_contact_author.address_1 _pdbx_contact_author.address_2 _pdbx_contact_author.address_3 6 Prof. Detlev Arendt . arendt@embl.de 'EMBL Heidelberg' 'Centre for Organismal Studies (COS), University of Heidelberg' . loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 2022-08-31 2 'Structure model' 1 1 2023-07-20 3 'Structure model' 1 2 2024-02-16 loop_ _pdbx_audit_revision_details.ordinal _pdbx_audit_revision_details.revision_ordinal _pdbx_audit_revision_details.data_content_type _pdbx_audit_revision_details.provider _pdbx_audit_revision_details.type _pdbx_audit_revision_details.description 1 1 'Structure model' repository 'Initial release' ? loop_ _pdbx_audit_revision_group.ordinal _pdbx_audit_revision_group.revision_ordinal _pdbx_audit_revision_group.data_content_type _pdbx_audit_revision_group.group 1 2 'Structure model' Other 2 3 'Structure model' Other loop_ _pdbx_audit_revision_category.ordinal _pdbx_audit_revision_category.revision_ordinal _pdbx_audit_revision_category.data_content_type _pdbx_audit_revision_category.category 1 2 'Structure model' exptl 2 3 'Structure model' ma_software_group loop_ _pdbx_audit_revision_item.ordinal _pdbx_audit_revision_item.revision_ordinal _pdbx_audit_revision_item.data_content_type _pdbx_audit_revision_item.item 1 2 'Structure model' '_exptl.entry_id' 2 2 'Structure model' '_exptl.method' 3 3 'Structure model' '_ma_software_group.parameter_group_id'