data_5MRK # _entry.id 5MRK # _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 5.397 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code _database_2.pdbx_database_accession _database_2.pdbx_DOI PDB 5MRK pdb_00005mrk 10.2210/pdb5mrk/pdb WWPDB D_1200002905 ? ? # 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 2017-01-25 2 'Structure model' 1 1 2017-05-17 3 'Structure model' 1 2 2017-06-28 4 'Structure model' 1 3 2024-01-17 5 'Structure model' 1 4 2024-10-23 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description ? _pdbx_audit_revision_details.details ? # 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' 'Database references' 2 3 'Structure model' 'Database references' 3 4 'Structure model' Advisory 4 4 'Structure model' 'Data collection' 5 4 'Structure model' 'Database references' 6 4 'Structure model' 'Refinement description' 7 5 'Structure model' 'Structure summary' # 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 3 'Structure model' citation 2 4 'Structure model' chem_comp_atom 3 4 'Structure model' chem_comp_bond 4 4 'Structure model' database_2 5 4 'Structure model' pdbx_initial_refinement_model 6 4 'Structure model' pdbx_unobs_or_zero_occ_atoms 7 5 'Structure model' pdbx_entry_details 8 5 'Structure model' pdbx_modification_feature # 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 3 'Structure model' '_citation.journal_volume' 2 3 'Structure model' '_citation.page_first' 3 3 'Structure model' '_citation.page_last' 4 4 'Structure model' '_database_2.pdbx_DOI' 5 4 'Structure model' '_database_2.pdbx_database_accession' # _pdbx_database_status.status_code REL _pdbx_database_status.status_code_sf REL _pdbx_database_status.status_code_mr ? _pdbx_database_status.entry_id 5MRK _pdbx_database_status.recvd_initial_deposition_date 2016-12-23 _pdbx_database_status.SG_entry N _pdbx_database_status.deposit_site PDBE _pdbx_database_status.process_site PDBE _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? _pdbx_database_status.pdb_format_compatible Y _pdbx_database_status.status_code_nmr_data ? # loop_ _audit_author.name _audit_author.pdbx_ordinal _audit_author.identifier_ORCID 'Hercik, K.' 1 ? 'Boura, E.' 2 ? # _citation.abstract ? _citation.abstract_id_CAS ? _citation.book_id_ISBN ? _citation.book_publisher ? _citation.book_publisher_city ? _citation.book_title ? _citation.coordinate_linkage ? _citation.country ? _citation.database_id_Medline ? _citation.details ? _citation.id primary _citation.journal_abbrev 'Arch. Virol.' _citation.journal_id_ASTM ? _citation.journal_id_CSD ? _citation.journal_id_ISSN 1432-8798 _citation.journal_full ? _citation.journal_issue ? _citation.journal_volume 162 _citation.language ? _citation.page_first 2091 _citation.page_last 2096 _citation.title 'Structural basis of Zika virus methyltransferase inhibition by sinefungin.' _citation.year 2017 _citation.database_id_CSD ? _citation.pdbx_database_id_DOI 10.1007/s00705-017-3345-x _citation.pdbx_database_id_PubMed 28357511 _citation.unpublished_flag ? # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal _citation_author.identifier_ORCID primary 'Hercik, K.' 1 ? primary 'Brynda, J.' 2 ? primary 'Nencka, R.' 3 ? primary 'Boura, E.' 4 ? # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.pdbx_ec _entity.pdbx_mutation _entity.pdbx_fragment _entity.details 1 polymer man methyltransferase 29311.482 2 ? ? 'UNP residues 2521-2784' ? 2 non-polymer syn SINEFUNGIN 381.387 2 ? ? ? ? 3 non-polymer nat 'CHLORIDE ION' 35.453 2 ? ? ? ? 4 water nat water 18.015 327 ? ? ? ? # _entity_poly.entity_id 1 _entity_poly.type 'polypeptide(L)' _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.pdbx_seq_one_letter_code ;SGGGTGETLGEKWKARLNQMSALEFYSYKKSGITEVCREEARRALKDGVATGGHAVSRGSAKLRWLVERGYLQPYGKVID LGCGRGGWSYYAATIRKVQEVKGYTKGGPGHEEPMLVQSYGWNIVRLKSGVDVFHMAAEPCDTLLCDIGESSSSPEVEEA RTLRVLSMVGDWLEKRPGAFCIKVLCPYTSTMMETLERLQRRYGGGLVRVPLSRNSTHEMYWVSGAKSNTIKSVSTTSQL LLGRMDGPRRPVKYEEDVNLGSGTR ; _entity_poly.pdbx_seq_one_letter_code_can ;SGGGTGETLGEKWKARLNQMSALEFYSYKKSGITEVCREEARRALKDGVATGGHAVSRGSAKLRWLVERGYLQPYGKVID LGCGRGGWSYYAATIRKVQEVKGYTKGGPGHEEPMLVQSYGWNIVRLKSGVDVFHMAAEPCDTLLCDIGESSSSPEVEEA RTLRVLSMVGDWLEKRPGAFCIKVLCPYTSTMMETLERLQRRYGGGLVRVPLSRNSTHEMYWVSGAKSNTIKSVSTTSQL LLGRMDGPRRPVKYEEDVNLGSGTR ; _entity_poly.pdbx_strand_id A,B _entity_poly.pdbx_target_identifier ? # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id 2 SINEFUNGIN SFG 3 'CHLORIDE ION' CL 4 water HOH # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 SER n 1 2 GLY n 1 3 GLY n 1 4 GLY n 1 5 THR n 1 6 GLY n 1 7 GLU n 1 8 THR n 1 9 LEU n 1 10 GLY n 1 11 GLU n 1 12 LYS n 1 13 TRP n 1 14 LYS n 1 15 ALA n 1 16 ARG n 1 17 LEU n 1 18 ASN n 1 19 GLN n 1 20 MET n 1 21 SER n 1 22 ALA n 1 23 LEU n 1 24 GLU n 1 25 PHE n 1 26 TYR n 1 27 SER n 1 28 TYR n 1 29 LYS n 1 30 LYS n 1 31 SER n 1 32 GLY n 1 33 ILE n 1 34 THR n 1 35 GLU n 1 36 VAL n 1 37 CYS n 1 38 ARG n 1 39 GLU n 1 40 GLU n 1 41 ALA n 1 42 ARG n 1 43 ARG n 1 44 ALA n 1 45 LEU n 1 46 LYS n 1 47 ASP n 1 48 GLY n 1 49 VAL n 1 50 ALA n 1 51 THR n 1 52 GLY n 1 53 GLY n 1 54 HIS n 1 55 ALA n 1 56 VAL n 1 57 SER n 1 58 ARG n 1 59 GLY n 1 60 SER n 1 61 ALA n 1 62 LYS n 1 63 LEU n 1 64 ARG n 1 65 TRP n 1 66 LEU n 1 67 VAL n 1 68 GLU n 1 69 ARG n 1 70 GLY n 1 71 TYR n 1 72 LEU n 1 73 GLN n 1 74 PRO n 1 75 TYR n 1 76 GLY n 1 77 LYS n 1 78 VAL n 1 79 ILE n 1 80 ASP n 1 81 LEU n 1 82 GLY n 1 83 CYS n 1 84 GLY n 1 85 ARG n 1 86 GLY n 1 87 GLY n 1 88 TRP n 1 89 SER n 1 90 TYR n 1 91 TYR n 1 92 ALA n 1 93 ALA n 1 94 THR n 1 95 ILE n 1 96 ARG n 1 97 LYS n 1 98 VAL n 1 99 GLN n 1 100 GLU n 1 101 VAL n 1 102 LYS n 1 103 GLY n 1 104 TYR n 1 105 THR n 1 106 LYS n 1 107 GLY n 1 108 GLY n 1 109 PRO n 1 110 GLY n 1 111 HIS n 1 112 GLU n 1 113 GLU n 1 114 PRO n 1 115 MET n 1 116 LEU n 1 117 VAL n 1 118 GLN n 1 119 SER n 1 120 TYR n 1 121 GLY n 1 122 TRP n 1 123 ASN n 1 124 ILE n 1 125 VAL n 1 126 ARG n 1 127 LEU n 1 128 LYS n 1 129 SER n 1 130 GLY n 1 131 VAL n 1 132 ASP n 1 133 VAL n 1 134 PHE n 1 135 HIS n 1 136 MET n 1 137 ALA n 1 138 ALA n 1 139 GLU n 1 140 PRO n 1 141 CYS n 1 142 ASP n 1 143 THR n 1 144 LEU n 1 145 LEU n 1 146 CYS n 1 147 ASP n 1 148 ILE n 1 149 GLY n 1 150 GLU n 1 151 SER n 1 152 SER n 1 153 SER n 1 154 SER n 1 155 PRO n 1 156 GLU n 1 157 VAL n 1 158 GLU n 1 159 GLU n 1 160 ALA n 1 161 ARG n 1 162 THR n 1 163 LEU n 1 164 ARG n 1 165 VAL n 1 166 LEU n 1 167 SER n 1 168 MET n 1 169 VAL n 1 170 GLY n 1 171 ASP n 1 172 TRP n 1 173 LEU n 1 174 GLU n 1 175 LYS n 1 176 ARG n 1 177 PRO n 1 178 GLY n 1 179 ALA n 1 180 PHE n 1 181 CYS n 1 182 ILE n 1 183 LYS n 1 184 VAL n 1 185 LEU n 1 186 CYS n 1 187 PRO n 1 188 TYR n 1 189 THR n 1 190 SER n 1 191 THR n 1 192 MET n 1 193 MET n 1 194 GLU n 1 195 THR n 1 196 LEU n 1 197 GLU n 1 198 ARG n 1 199 LEU n 1 200 GLN n 1 201 ARG n 1 202 ARG n 1 203 TYR n 1 204 GLY n 1 205 GLY n 1 206 GLY n 1 207 LEU n 1 208 VAL n 1 209 ARG n 1 210 VAL n 1 211 PRO n 1 212 LEU n 1 213 SER n 1 214 ARG n 1 215 ASN n 1 216 SER n 1 217 THR n 1 218 HIS n 1 219 GLU n 1 220 MET n 1 221 TYR n 1 222 TRP n 1 223 VAL n 1 224 SER n 1 225 GLY n 1 226 ALA n 1 227 LYS n 1 228 SER n 1 229 ASN n 1 230 THR n 1 231 ILE n 1 232 LYS n 1 233 SER n 1 234 VAL n 1 235 SER n 1 236 THR n 1 237 THR n 1 238 SER n 1 239 GLN n 1 240 LEU n 1 241 LEU n 1 242 LEU n 1 243 GLY n 1 244 ARG n 1 245 MET n 1 246 ASP n 1 247 GLY n 1 248 PRO n 1 249 ARG n 1 250 ARG n 1 251 PRO n 1 252 VAL n 1 253 LYS n 1 254 TYR n 1 255 GLU n 1 256 GLU n 1 257 ASP n 1 258 VAL n 1 259 ASN n 1 260 LEU n 1 261 GLY n 1 262 SER n 1 263 GLY n 1 264 THR n 1 265 ARG n # _entity_src_gen.entity_id 1 _entity_src_gen.pdbx_src_id 1 _entity_src_gen.pdbx_alt_source_flag sample _entity_src_gen.pdbx_seq_type 'Biological sequence' _entity_src_gen.pdbx_beg_seq_num 1 _entity_src_gen.pdbx_end_seq_num 265 _entity_src_gen.gene_src_common_name ZIKV _entity_src_gen.gene_src_genus ? _entity_src_gen.pdbx_gene_src_gene ? _entity_src_gen.gene_src_species ? _entity_src_gen.gene_src_strain 'Mr 766' _entity_src_gen.gene_src_tissue ? _entity_src_gen.gene_src_tissue_fraction ? _entity_src_gen.gene_src_details ? _entity_src_gen.pdbx_gene_src_fragment ? _entity_src_gen.pdbx_gene_src_scientific_name 'Zika virus (strain Mr 766)' _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 64320 _entity_src_gen.pdbx_gene_src_variant ? _entity_src_gen.pdbx_gene_src_cell_line ? _entity_src_gen.pdbx_gene_src_atcc ? _entity_src_gen.pdbx_gene_src_organ ? _entity_src_gen.pdbx_gene_src_organelle ? _entity_src_gen.pdbx_gene_src_cell ? _entity_src_gen.pdbx_gene_src_cellular_location ? _entity_src_gen.host_org_common_name ? _entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli' _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562 _entity_src_gen.host_org_genus ? _entity_src_gen.pdbx_host_org_gene ? _entity_src_gen.pdbx_host_org_organ ? _entity_src_gen.host_org_species ? _entity_src_gen.pdbx_host_org_tissue ? _entity_src_gen.pdbx_host_org_tissue_fraction ? _entity_src_gen.pdbx_host_org_strain ? _entity_src_gen.pdbx_host_org_variant ? _entity_src_gen.pdbx_host_org_cell_line ? _entity_src_gen.pdbx_host_org_atcc ? _entity_src_gen.pdbx_host_org_culture_collection ? _entity_src_gen.pdbx_host_org_cell ? _entity_src_gen.pdbx_host_org_organelle ? _entity_src_gen.pdbx_host_org_cellular_location ? _entity_src_gen.pdbx_host_org_vector_type ? _entity_src_gen.pdbx_host_org_vector ? _entity_src_gen.host_org_details ? _entity_src_gen.expression_system_id ? _entity_src_gen.plasmid_name ? _entity_src_gen.plasmid_details ? _entity_src_gen.pdbx_description ? # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 CL non-polymer . 'CHLORIDE ION' ? 'Cl -1' 35.453 CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 HOH non-polymer . WATER ? 'H2 O' 18.015 ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 SFG non-polymer . SINEFUNGIN ADENOSYL-ORNITHINE 'C15 H23 N7 O5' 381.387 THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 # 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.ndb_seq_num _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 _pdbx_poly_seq_scheme.hetero A 1 1 SER 1 0 ? ? ? A . n A 1 2 GLY 2 1 ? ? ? A . n A 1 3 GLY 3 2 ? ? ? A . n A 1 4 GLY 4 3 ? ? ? A . n A 1 5 THR 5 4 ? ? ? A . n A 1 6 GLY 6 5 5 GLY GLY A . n A 1 7 GLU 7 6 6 GLU GLU A . n A 1 8 THR 8 7 7 THR THR A . n A 1 9 LEU 9 8 8 LEU LEU A . n A 1 10 GLY 10 9 9 GLY GLY A . n A 1 11 GLU 11 10 10 GLU GLU A . n A 1 12 LYS 12 11 11 LYS LYS A . n A 1 13 TRP 13 12 12 TRP TRP A . n A 1 14 LYS 14 13 13 LYS LYS A . n A 1 15 ALA 15 14 14 ALA ALA A . n A 1 16 ARG 16 15 15 ARG ARG A . n A 1 17 LEU 17 16 16 LEU LEU A . n A 1 18 ASN 18 17 17 ASN ASN A . n A 1 19 GLN 19 18 18 GLN GLN A . n A 1 20 MET 20 19 19 MET MET A . n A 1 21 SER 21 20 20 SER SER A . n A 1 22 ALA 22 21 21 ALA ALA A . n A 1 23 LEU 23 22 22 LEU LEU A . n A 1 24 GLU 24 23 23 GLU GLU A . n A 1 25 PHE 25 24 24 PHE PHE A . n A 1 26 TYR 26 25 25 TYR TYR A . n A 1 27 SER 27 26 26 SER SER A . n A 1 28 TYR 28 27 27 TYR TYR A . n A 1 29 LYS 29 28 28 LYS LYS A . n A 1 30 LYS 30 29 29 LYS LYS A . n A 1 31 SER 31 30 30 SER SER A . n A 1 32 GLY 32 31 31 GLY GLY A . n A 1 33 ILE 33 32 32 ILE ILE A . n A 1 34 THR 34 33 33 THR THR A . n A 1 35 GLU 35 34 34 GLU GLU A . n A 1 36 VAL 36 35 35 VAL VAL A . n A 1 37 CYS 37 36 36 CYS CYS A . n A 1 38 ARG 38 37 37 ARG ARG A . n A 1 39 GLU 39 38 38 GLU GLU A . n A 1 40 GLU 40 39 39 GLU GLU A . n A 1 41 ALA 41 40 40 ALA ALA A . n A 1 42 ARG 42 41 41 ARG ARG A . n A 1 43 ARG 43 42 42 ARG ARG A . n A 1 44 ALA 44 43 43 ALA ALA A . n A 1 45 LEU 45 44 44 LEU LEU A . n A 1 46 LYS 46 45 45 LYS LYS A . n A 1 47 ASP 47 46 46 ASP ASP A . n A 1 48 GLY 48 47 47 GLY GLY A . n A 1 49 VAL 49 48 48 VAL VAL A . n A 1 50 ALA 50 49 49 ALA ALA A . n A 1 51 THR 51 50 50 THR THR A . n A 1 52 GLY 52 51 51 GLY GLY A . n A 1 53 GLY 53 52 52 GLY GLY A . n A 1 54 HIS 54 53 53 HIS HIS A . n A 1 55 ALA 55 54 54 ALA ALA A . n A 1 56 VAL 56 55 55 VAL VAL A . n A 1 57 SER 57 56 56 SER SER A . n A 1 58 ARG 58 57 57 ARG ARG A . n A 1 59 GLY 59 58 58 GLY GLY A . n A 1 60 SER 60 59 59 SER SER A . n A 1 61 ALA 61 60 60 ALA ALA A . n A 1 62 LYS 62 61 61 LYS LYS A . n A 1 63 LEU 63 62 62 LEU LEU A . n A 1 64 ARG 64 63 63 ARG ARG A . n A 1 65 TRP 65 64 64 TRP TRP A . n A 1 66 LEU 66 65 65 LEU LEU A . n A 1 67 VAL 67 66 66 VAL VAL A . n A 1 68 GLU 68 67 67 GLU GLU A . n A 1 69 ARG 69 68 68 ARG ARG A . n A 1 70 GLY 70 69 69 GLY GLY A . n A 1 71 TYR 71 70 70 TYR TYR A . n A 1 72 LEU 72 71 71 LEU LEU A . n A 1 73 GLN 73 72 72 GLN GLN A . n A 1 74 PRO 74 73 73 PRO PRO A . n A 1 75 TYR 75 74 74 TYR TYR A . n A 1 76 GLY 76 75 75 GLY GLY A . n A 1 77 LYS 77 76 76 LYS LYS A . n A 1 78 VAL 78 77 77 VAL VAL A . n A 1 79 ILE 79 78 78 ILE ILE A . n A 1 80 ASP 80 79 79 ASP ASP A . n A 1 81 LEU 81 80 80 LEU LEU A . n A 1 82 GLY 82 81 81 GLY GLY A . n A 1 83 CYS 83 82 82 CYS CYS A . n A 1 84 GLY 84 83 83 GLY GLY A . n A 1 85 ARG 85 84 84 ARG ARG A . n A 1 86 GLY 86 85 85 GLY GLY A . n A 1 87 GLY 87 86 86 GLY GLY A . n A 1 88 TRP 88 87 87 TRP TRP A . n A 1 89 SER 89 88 88 SER SER A . n A 1 90 TYR 90 89 89 TYR TYR A . n A 1 91 TYR 91 90 90 TYR TYR A . n A 1 92 ALA 92 91 91 ALA ALA A . n A 1 93 ALA 93 92 92 ALA ALA A . n A 1 94 THR 94 93 93 THR THR A . n A 1 95 ILE 95 94 94 ILE ILE A . n A 1 96 ARG 96 95 95 ARG ARG A . n A 1 97 LYS 97 96 96 LYS LYS A . n A 1 98 VAL 98 97 97 VAL VAL A . n A 1 99 GLN 99 98 98 GLN GLN A . n A 1 100 GLU 100 99 99 GLU GLU A . n A 1 101 VAL 101 100 100 VAL VAL A . n A 1 102 LYS 102 101 101 LYS LYS A . n A 1 103 GLY 103 102 102 GLY GLY A . n A 1 104 TYR 104 103 103 TYR TYR A . n A 1 105 THR 105 104 104 THR THR A . n A 1 106 LYS 106 105 105 LYS LYS A . n A 1 107 GLY 107 106 106 GLY GLY A . n A 1 108 GLY 108 107 107 GLY GLY A . n A 1 109 PRO 109 108 108 PRO PRO A . n A 1 110 GLY 110 109 109 GLY GLY A . n A 1 111 HIS 111 110 110 HIS HIS A . n A 1 112 GLU 112 111 111 GLU GLU A . n A 1 113 GLU 113 112 112 GLU GLU A . n A 1 114 PRO 114 113 113 PRO PRO A . n A 1 115 MET 115 114 114 MET MET A . n A 1 116 LEU 116 115 115 LEU LEU A . n A 1 117 VAL 117 116 116 VAL VAL A . n A 1 118 GLN 118 117 117 GLN GLN A . n A 1 119 SER 119 118 118 SER SER A . n A 1 120 TYR 120 119 119 TYR TYR A . n A 1 121 GLY 121 120 120 GLY GLY A . n A 1 122 TRP 122 121 121 TRP TRP A . n A 1 123 ASN 123 122 122 ASN ASN A . n A 1 124 ILE 124 123 123 ILE ILE A . n A 1 125 VAL 125 124 124 VAL VAL A . n A 1 126 ARG 126 125 125 ARG ARG A . n A 1 127 LEU 127 126 126 LEU LEU A . n A 1 128 LYS 128 127 127 LYS LYS A . n A 1 129 SER 129 128 128 SER SER A . n A 1 130 GLY 130 129 129 GLY GLY A . n A 1 131 VAL 131 130 130 VAL VAL A . n A 1 132 ASP 132 131 131 ASP ASP A . n A 1 133 VAL 133 132 132 VAL VAL A . n A 1 134 PHE 134 133 133 PHE PHE A . n A 1 135 HIS 135 134 134 HIS HIS A . n A 1 136 MET 136 135 135 MET MET A . n A 1 137 ALA 137 136 136 ALA ALA A . n A 1 138 ALA 138 137 137 ALA ALA A . n A 1 139 GLU 139 138 138 GLU GLU A . n A 1 140 PRO 140 139 139 PRO PRO A . n A 1 141 CYS 141 140 140 CYS CYS A . n A 1 142 ASP 142 141 141 ASP ASP A . n A 1 143 THR 143 142 142 THR THR A . n A 1 144 LEU 144 143 143 LEU LEU A . n A 1 145 LEU 145 144 144 LEU LEU A . n A 1 146 CYS 146 145 145 CYS CYS A . n A 1 147 ASP 147 146 146 ASP ASP A . n A 1 148 ILE 148 147 147 ILE ILE A . n A 1 149 GLY 149 148 148 GLY GLY A . n A 1 150 GLU 150 149 149 GLU GLU A . n A 1 151 SER 151 150 150 SER SER A . n A 1 152 SER 152 151 151 SER SER A . n A 1 153 SER 153 152 152 SER SER A . n A 1 154 SER 154 153 153 SER SER A . n A 1 155 PRO 155 154 154 PRO PRO A . n A 1 156 GLU 156 155 155 GLU GLU A . n A 1 157 VAL 157 156 156 VAL VAL A . n A 1 158 GLU 158 157 157 GLU GLU A . n A 1 159 GLU 159 158 158 GLU GLU A . n A 1 160 ALA 160 159 159 ALA ALA A . n A 1 161 ARG 161 160 160 ARG ARG A . n A 1 162 THR 162 161 161 THR THR A . n A 1 163 LEU 163 162 162 LEU LEU A . n A 1 164 ARG 164 163 163 ARG ARG A . n A 1 165 VAL 165 164 164 VAL VAL A . n A 1 166 LEU 166 165 165 LEU LEU A . n A 1 167 SER 167 166 166 SER SER A . n A 1 168 MET 168 167 167 MET MET A . n A 1 169 VAL 169 168 168 VAL VAL A . n A 1 170 GLY 170 169 169 GLY GLY A . n A 1 171 ASP 171 170 170 ASP ASP A . n A 1 172 TRP 172 171 171 TRP TRP A . n A 1 173 LEU 173 172 172 LEU LEU A . n A 1 174 GLU 174 173 173 GLU GLU A . n A 1 175 LYS 175 174 174 LYS LYS A . n A 1 176 ARG 176 175 175 ARG ARG A . n A 1 177 PRO 177 176 176 PRO PRO A . n A 1 178 GLY 178 177 177 GLY GLY A . n A 1 179 ALA 179 178 178 ALA ALA A . n A 1 180 PHE 180 179 179 PHE PHE A . n A 1 181 CYS 181 180 180 CYS CYS A . n A 1 182 ILE 182 181 181 ILE ILE A . n A 1 183 LYS 183 182 182 LYS LYS A . n A 1 184 VAL 184 183 183 VAL VAL A . n A 1 185 LEU 185 184 184 LEU LEU A . n A 1 186 CYS 186 185 185 CYS CYS A . n A 1 187 PRO 187 186 186 PRO PRO A . n A 1 188 TYR 188 187 187 TYR TYR A . n A 1 189 THR 189 188 188 THR THR A . n A 1 190 SER 190 189 189 SER SER A . n A 1 191 THR 191 190 190 THR THR A . n A 1 192 MET 192 191 191 MET MET A . n A 1 193 MET 193 192 192 MET MET A . n A 1 194 GLU 194 193 193 GLU GLU A . n A 1 195 THR 195 194 194 THR THR A . n A 1 196 LEU 196 195 195 LEU LEU A . n A 1 197 GLU 197 196 196 GLU GLU A . n A 1 198 ARG 198 197 197 ARG ARG A . n A 1 199 LEU 199 198 198 LEU LEU A . n A 1 200 GLN 200 199 199 GLN GLN A . n A 1 201 ARG 201 200 200 ARG ARG A . n A 1 202 ARG 202 201 201 ARG ARG A . n A 1 203 TYR 203 202 202 TYR TYR A . n A 1 204 GLY 204 203 203 GLY GLY A . n A 1 205 GLY 205 204 204 GLY GLY A . n A 1 206 GLY 206 205 205 GLY GLY A . n A 1 207 LEU 207 206 206 LEU LEU A . n A 1 208 VAL 208 207 207 VAL VAL A . n A 1 209 ARG 209 208 208 ARG ARG A . n A 1 210 VAL 210 209 209 VAL VAL A . n A 1 211 PRO 211 210 210 PRO PRO A . n A 1 212 LEU 212 211 211 LEU LEU A . n A 1 213 SER 213 212 212 SER SER A . n A 1 214 ARG 214 213 213 ARG ARG A . n A 1 215 ASN 215 214 214 ASN ASN A . n A 1 216 SER 216 215 215 SER SER A . n A 1 217 THR 217 216 216 THR THR A . n A 1 218 HIS 218 217 217 HIS HIS A . n A 1 219 GLU 219 218 218 GLU GLU A . n A 1 220 MET 220 219 219 MET MET A . n A 1 221 TYR 221 220 220 TYR TYR A . n A 1 222 TRP 222 221 221 TRP TRP A . n A 1 223 VAL 223 222 222 VAL VAL A . n A 1 224 SER 224 223 223 SER SER A . n A 1 225 GLY 225 224 224 GLY GLY A . n A 1 226 ALA 226 225 225 ALA ALA A . n A 1 227 LYS 227 226 226 LYS LYS A . n A 1 228 SER 228 227 227 SER SER A . n A 1 229 ASN 229 228 228 ASN ASN A . n A 1 230 THR 230 229 229 THR THR A . n A 1 231 ILE 231 230 230 ILE ILE A . n A 1 232 LYS 232 231 231 LYS LYS A . n A 1 233 SER 233 232 232 SER SER A . n A 1 234 VAL 234 233 233 VAL VAL A . n A 1 235 SER 235 234 234 SER SER A . n A 1 236 THR 236 235 235 THR THR A . n A 1 237 THR 237 236 236 THR THR A . n A 1 238 SER 238 237 237 SER SER A . n A 1 239 GLN 239 238 238 GLN GLN A . n A 1 240 LEU 240 239 239 LEU LEU A . n A 1 241 LEU 241 240 240 LEU LEU A . n A 1 242 LEU 242 241 241 LEU LEU A . n A 1 243 GLY 243 242 242 GLY GLY A . n A 1 244 ARG 244 243 243 ARG ARG A . n A 1 245 MET 245 244 244 MET MET A . n A 1 246 ASP 246 245 245 ASP ASP A . n A 1 247 GLY 247 246 246 GLY GLY A . n A 1 248 PRO 248 247 247 PRO PRO A . n A 1 249 ARG 249 248 248 ARG ARG A . n A 1 250 ARG 250 249 249 ARG ARG A . n A 1 251 PRO 251 250 250 PRO PRO A . n A 1 252 VAL 252 251 251 VAL VAL A . n A 1 253 LYS 253 252 252 LYS LYS A . n A 1 254 TYR 254 253 253 TYR TYR A . n A 1 255 GLU 255 254 254 GLU GLU A . n A 1 256 GLU 256 255 255 GLU GLU A . n A 1 257 ASP 257 256 256 ASP ASP A . n A 1 258 VAL 258 257 257 VAL VAL A . n A 1 259 ASN 259 258 258 ASN ASN A . n A 1 260 LEU 260 259 259 LEU LEU A . n A 1 261 GLY 261 260 260 GLY GLY A . n A 1 262 SER 262 261 261 SER SER A . n A 1 263 GLY 263 262 262 GLY GLY A . n A 1 264 THR 264 263 263 THR THR A . n A 1 265 ARG 265 264 264 ARG ARG A . n B 1 1 SER 1 0 ? ? ? B . n B 1 2 GLY 2 1 ? ? ? B . n B 1 3 GLY 3 2 ? ? ? B . n B 1 4 GLY 4 3 ? ? ? B . n B 1 5 THR 5 4 ? ? ? B . n B 1 6 GLY 6 5 5 GLY GLY B . n B 1 7 GLU 7 6 6 GLU GLU B . n B 1 8 THR 8 7 7 THR THR B . n B 1 9 LEU 9 8 8 LEU LEU B . n B 1 10 GLY 10 9 9 GLY GLY B . n B 1 11 GLU 11 10 10 GLU GLU B . n B 1 12 LYS 12 11 11 LYS LYS B . n B 1 13 TRP 13 12 12 TRP TRP B . n B 1 14 LYS 14 13 13 LYS LYS B . n B 1 15 ALA 15 14 14 ALA ALA B . n B 1 16 ARG 16 15 15 ARG ARG B . n B 1 17 LEU 17 16 16 LEU LEU B . n B 1 18 ASN 18 17 17 ASN ASN B . n B 1 19 GLN 19 18 18 GLN GLN B . n B 1 20 MET 20 19 19 MET MET B . n B 1 21 SER 21 20 20 SER SER B . n B 1 22 ALA 22 21 21 ALA ALA B . n B 1 23 LEU 23 22 22 LEU LEU B . n B 1 24 GLU 24 23 23 GLU GLU B . n B 1 25 PHE 25 24 24 PHE PHE B . n B 1 26 TYR 26 25 25 TYR TYR B . n B 1 27 SER 27 26 26 SER SER B . n B 1 28 TYR 28 27 27 TYR TYR B . n B 1 29 LYS 29 28 28 LYS LYS B . n B 1 30 LYS 30 29 29 LYS LYS B . n B 1 31 SER 31 30 30 SER SER B . n B 1 32 GLY 32 31 31 GLY GLY B . n B 1 33 ILE 33 32 32 ILE ILE B . n B 1 34 THR 34 33 33 THR THR B . n B 1 35 GLU 35 34 34 GLU GLU B . n B 1 36 VAL 36 35 35 VAL VAL B . n B 1 37 CYS 37 36 36 CYS CYS B . n B 1 38 ARG 38 37 37 ARG ARG B . n B 1 39 GLU 39 38 ? ? ? B . n B 1 40 GLU 40 39 ? ? ? B . n B 1 41 ALA 41 40 ? ? ? B . n B 1 42 ARG 42 41 ? ? ? B . n B 1 43 ARG 43 42 ? ? ? B . n B 1 44 ALA 44 43 ? ? ? B . n B 1 45 LEU 45 44 ? ? ? B . n B 1 46 LYS 46 45 ? ? ? B . n B 1 47 ASP 47 46 ? ? ? B . n B 1 48 GLY 48 47 ? ? ? B . n B 1 49 VAL 49 48 ? ? ? B . n B 1 50 ALA 50 49 ? ? ? B . n B 1 51 THR 51 50 ? ? ? B . n B 1 52 GLY 52 51 ? ? ? B . n B 1 53 GLY 53 52 ? ? ? B . n B 1 54 HIS 54 53 53 HIS HIS B . n B 1 55 ALA 55 54 54 ALA ALA B . n B 1 56 VAL 56 55 55 VAL VAL B . n B 1 57 SER 57 56 56 SER SER B . n B 1 58 ARG 58 57 57 ARG ARG B . n B 1 59 GLY 59 58 58 GLY GLY B . n B 1 60 SER 60 59 59 SER SER B . n B 1 61 ALA 61 60 60 ALA ALA B . n B 1 62 LYS 62 61 61 LYS LYS B . n B 1 63 LEU 63 62 62 LEU LEU B . n B 1 64 ARG 64 63 63 ARG ARG B . n B 1 65 TRP 65 64 64 TRP TRP B . n B 1 66 LEU 66 65 65 LEU LEU B . n B 1 67 VAL 67 66 66 VAL VAL B . n B 1 68 GLU 68 67 67 GLU GLU B . n B 1 69 ARG 69 68 68 ARG ARG B . n B 1 70 GLY 70 69 69 GLY GLY B . n B 1 71 TYR 71 70 70 TYR TYR B . n B 1 72 LEU 72 71 71 LEU LEU B . n B 1 73 GLN 73 72 72 GLN GLN B . n B 1 74 PRO 74 73 73 PRO PRO B . n B 1 75 TYR 75 74 74 TYR TYR B . n B 1 76 GLY 76 75 75 GLY GLY B . n B 1 77 LYS 77 76 76 LYS LYS B . n B 1 78 VAL 78 77 77 VAL VAL B . n B 1 79 ILE 79 78 78 ILE ILE B . n B 1 80 ASP 80 79 79 ASP ASP B . n B 1 81 LEU 81 80 80 LEU LEU B . n B 1 82 GLY 82 81 81 GLY GLY B . n B 1 83 CYS 83 82 82 CYS CYS B . n B 1 84 GLY 84 83 83 GLY GLY B . n B 1 85 ARG 85 84 84 ARG ARG B . n B 1 86 GLY 86 85 85 GLY GLY B . n B 1 87 GLY 87 86 86 GLY GLY B . n B 1 88 TRP 88 87 87 TRP TRP B . n B 1 89 SER 89 88 88 SER SER B . n B 1 90 TYR 90 89 89 TYR TYR B . n B 1 91 TYR 91 90 90 TYR TYR B . n B 1 92 ALA 92 91 91 ALA ALA B . n B 1 93 ALA 93 92 92 ALA ALA B . n B 1 94 THR 94 93 93 THR THR B . n B 1 95 ILE 95 94 94 ILE ILE B . n B 1 96 ARG 96 95 95 ARG ARG B . n B 1 97 LYS 97 96 96 LYS LYS B . n B 1 98 VAL 98 97 97 VAL VAL B . n B 1 99 GLN 99 98 98 GLN GLN B . n B 1 100 GLU 100 99 99 GLU GLU B . n B 1 101 VAL 101 100 100 VAL VAL B . n B 1 102 LYS 102 101 101 LYS LYS B . n B 1 103 GLY 103 102 102 GLY GLY B . n B 1 104 TYR 104 103 103 TYR TYR B . n B 1 105 THR 105 104 104 THR THR B . n B 1 106 LYS 106 105 105 LYS LYS B . n B 1 107 GLY 107 106 106 GLY GLY B . n B 1 108 GLY 108 107 107 GLY GLY B . n B 1 109 PRO 109 108 108 PRO PRO B . n B 1 110 GLY 110 109 109 GLY GLY B . n B 1 111 HIS 111 110 110 HIS HIS B . n B 1 112 GLU 112 111 111 GLU GLU B . n B 1 113 GLU 113 112 112 GLU GLU B . n B 1 114 PRO 114 113 113 PRO PRO B . n B 1 115 MET 115 114 114 MET MET B . n B 1 116 LEU 116 115 115 LEU LEU B . n B 1 117 VAL 117 116 116 VAL VAL B . n B 1 118 GLN 118 117 117 GLN GLN B . n B 1 119 SER 119 118 118 SER SER B . n B 1 120 TYR 120 119 119 TYR TYR B . n B 1 121 GLY 121 120 120 GLY GLY B . n B 1 122 TRP 122 121 121 TRP TRP B . n B 1 123 ASN 123 122 122 ASN ASN B . n B 1 124 ILE 124 123 123 ILE ILE B . n B 1 125 VAL 125 124 124 VAL VAL B . n B 1 126 ARG 126 125 125 ARG ARG B . n B 1 127 LEU 127 126 126 LEU LEU B . n B 1 128 LYS 128 127 127 LYS LYS B . n B 1 129 SER 129 128 128 SER SER B . n B 1 130 GLY 130 129 129 GLY GLY B . n B 1 131 VAL 131 130 130 VAL VAL B . n B 1 132 ASP 132 131 131 ASP ASP B . n B 1 133 VAL 133 132 132 VAL VAL B . n B 1 134 PHE 134 133 133 PHE PHE B . n B 1 135 HIS 135 134 134 HIS HIS B . n B 1 136 MET 136 135 135 MET MET B . n B 1 137 ALA 137 136 136 ALA ALA B . n B 1 138 ALA 138 137 137 ALA ALA B . n B 1 139 GLU 139 138 138 GLU GLU B . n B 1 140 PRO 140 139 139 PRO PRO B . n B 1 141 CYS 141 140 140 CYS CYS B . n B 1 142 ASP 142 141 141 ASP ASP B . n B 1 143 THR 143 142 142 THR THR B . n B 1 144 LEU 144 143 143 LEU LEU B . n B 1 145 LEU 145 144 144 LEU LEU B . n B 1 146 CYS 146 145 145 CYS CYS B . n B 1 147 ASP 147 146 146 ASP ASP B . n B 1 148 ILE 148 147 147 ILE ILE B . n B 1 149 GLY 149 148 148 GLY GLY B . n B 1 150 GLU 150 149 149 GLU GLU B . n B 1 151 SER 151 150 150 SER SER B . n B 1 152 SER 152 151 151 SER SER B . n B 1 153 SER 153 152 152 SER SER B . n B 1 154 SER 154 153 153 SER SER B . n B 1 155 PRO 155 154 154 PRO PRO B . n B 1 156 GLU 156 155 155 GLU GLU B . n B 1 157 VAL 157 156 156 VAL VAL B . n B 1 158 GLU 158 157 157 GLU GLU B . n B 1 159 GLU 159 158 158 GLU GLU B . n B 1 160 ALA 160 159 159 ALA ALA B . n B 1 161 ARG 161 160 160 ARG ARG B . n B 1 162 THR 162 161 161 THR THR B . n B 1 163 LEU 163 162 162 LEU LEU B . n B 1 164 ARG 164 163 163 ARG ARG B . n B 1 165 VAL 165 164 164 VAL VAL B . n B 1 166 LEU 166 165 165 LEU LEU B . n B 1 167 SER 167 166 166 SER SER B . n B 1 168 MET 168 167 167 MET MET B . n B 1 169 VAL 169 168 168 VAL VAL B . n B 1 170 GLY 170 169 169 GLY GLY B . n B 1 171 ASP 171 170 170 ASP ASP B . n B 1 172 TRP 172 171 171 TRP TRP B . n B 1 173 LEU 173 172 172 LEU LEU B . n B 1 174 GLU 174 173 173 GLU GLU B . n B 1 175 LYS 175 174 174 LYS LYS B . n B 1 176 ARG 176 175 175 ARG ARG B . n B 1 177 PRO 177 176 176 PRO PRO B . n B 1 178 GLY 178 177 177 GLY GLY B . n B 1 179 ALA 179 178 178 ALA ALA B . n B 1 180 PHE 180 179 179 PHE PHE B . n B 1 181 CYS 181 180 180 CYS CYS B . n B 1 182 ILE 182 181 181 ILE ILE B . n B 1 183 LYS 183 182 182 LYS LYS B . n B 1 184 VAL 184 183 183 VAL VAL B . n B 1 185 LEU 185 184 184 LEU LEU B . n B 1 186 CYS 186 185 185 CYS CYS B . n B 1 187 PRO 187 186 186 PRO PRO B . n B 1 188 TYR 188 187 187 TYR TYR B . n B 1 189 THR 189 188 188 THR THR B . n B 1 190 SER 190 189 189 SER SER B . n B 1 191 THR 191 190 190 THR THR B . n B 1 192 MET 192 191 191 MET MET B . n B 1 193 MET 193 192 192 MET MET B . n B 1 194 GLU 194 193 193 GLU GLU B . n B 1 195 THR 195 194 194 THR THR B . n B 1 196 LEU 196 195 195 LEU LEU B . n B 1 197 GLU 197 196 196 GLU GLU B . n B 1 198 ARG 198 197 197 ARG ARG B . n B 1 199 LEU 199 198 198 LEU LEU B . n B 1 200 GLN 200 199 199 GLN GLN B . n B 1 201 ARG 201 200 200 ARG ARG B . n B 1 202 ARG 202 201 201 ARG ARG B . n B 1 203 TYR 203 202 202 TYR TYR B . n B 1 204 GLY 204 203 203 GLY GLY B . n B 1 205 GLY 205 204 204 GLY GLY B . n B 1 206 GLY 206 205 205 GLY GLY B . n B 1 207 LEU 207 206 206 LEU LEU B . n B 1 208 VAL 208 207 207 VAL VAL B . n B 1 209 ARG 209 208 208 ARG ARG B . n B 1 210 VAL 210 209 209 VAL VAL B . n B 1 211 PRO 211 210 210 PRO PRO B . n B 1 212 LEU 212 211 211 LEU LEU B . n B 1 213 SER 213 212 212 SER SER B . n B 1 214 ARG 214 213 213 ARG ARG B . n B 1 215 ASN 215 214 214 ASN ASN B . n B 1 216 SER 216 215 215 SER SER B . n B 1 217 THR 217 216 216 THR THR B . n B 1 218 HIS 218 217 217 HIS HIS B . n B 1 219 GLU 219 218 218 GLU GLU B . n B 1 220 MET 220 219 219 MET MET B . n B 1 221 TYR 221 220 220 TYR TYR B . n B 1 222 TRP 222 221 221 TRP TRP B . n B 1 223 VAL 223 222 222 VAL VAL B . n B 1 224 SER 224 223 223 SER SER B . n B 1 225 GLY 225 224 224 GLY GLY B . n B 1 226 ALA 226 225 225 ALA ALA B . n B 1 227 LYS 227 226 226 LYS LYS B . n B 1 228 SER 228 227 227 SER SER B . n B 1 229 ASN 229 228 228 ASN ASN B . n B 1 230 THR 230 229 229 THR THR B . n B 1 231 ILE 231 230 230 ILE ILE B . n B 1 232 LYS 232 231 231 LYS LYS B . n B 1 233 SER 233 232 232 SER SER B . n B 1 234 VAL 234 233 233 VAL VAL B . n B 1 235 SER 235 234 234 SER SER B . n B 1 236 THR 236 235 235 THR THR B . n B 1 237 THR 237 236 236 THR THR B . n B 1 238 SER 238 237 237 SER SER B . n B 1 239 GLN 239 238 238 GLN GLN B . n B 1 240 LEU 240 239 239 LEU LEU B . n B 1 241 LEU 241 240 240 LEU LEU B . n B 1 242 LEU 242 241 241 LEU LEU B . n B 1 243 GLY 243 242 242 GLY GLY B . n B 1 244 ARG 244 243 243 ARG ARG B . n B 1 245 MET 245 244 244 MET MET B . n B 1 246 ASP 246 245 245 ASP ASP B . n B 1 247 GLY 247 246 246 GLY GLY B . n B 1 248 PRO 248 247 247 PRO PRO B . n B 1 249 ARG 249 248 248 ARG ARG B . n B 1 250 ARG 250 249 249 ARG ARG B . n B 1 251 PRO 251 250 250 PRO PRO B . n B 1 252 VAL 252 251 251 VAL VAL B . n B 1 253 LYS 253 252 252 LYS LYS B . n B 1 254 TYR 254 253 253 TYR TYR B . n B 1 255 GLU 255 254 254 GLU GLU B . n B 1 256 GLU 256 255 255 GLU GLU B . n B 1 257 ASP 257 256 256 ASP ASP B . n B 1 258 VAL 258 257 257 VAL VAL B . n B 1 259 ASN 259 258 258 ASN ASN B . n B 1 260 LEU 260 259 259 LEU LEU B . n B 1 261 GLY 261 260 260 GLY GLY B . n B 1 262 SER 262 261 261 SER SER B . n B 1 263 GLY 263 262 262 GLY GLY B . n B 1 264 THR 264 263 263 THR THR B . n B 1 265 ARG 265 264 264 ARG ARG B . n # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.pdb_ins_code C 2 SFG 1 301 1 SFG SFG A . D 3 CL 1 302 3 CL CL A . E 2 SFG 1 301 2 SFG SFG B . F 3 CL 1 302 4 CL CL B . G 4 HOH 1 401 109 HOH HOH A . G 4 HOH 2 402 31 HOH HOH A . G 4 HOH 3 403 114 HOH HOH A . G 4 HOH 4 404 182 HOH HOH A . G 4 HOH 5 405 30 HOH HOH A . G 4 HOH 6 406 91 HOH HOH A . G 4 HOH 7 407 262 HOH HOH A . G 4 HOH 8 408 15 HOH HOH A . G 4 HOH 9 409 53 HOH HOH A . G 4 HOH 10 410 241 HOH HOH A . G 4 HOH 11 411 80 HOH HOH A . G 4 HOH 12 412 41 HOH HOH A . G 4 HOH 13 413 204 HOH HOH A . G 4 HOH 14 414 3 HOH HOH A . G 4 HOH 15 415 81 HOH HOH A . G 4 HOH 16 416 217 HOH HOH A . G 4 HOH 17 417 7 HOH HOH A . G 4 HOH 18 418 51 HOH HOH A . G 4 HOH 19 419 38 HOH HOH A . G 4 HOH 20 420 56 HOH HOH A . G 4 HOH 21 421 42 HOH HOH A . G 4 HOH 22 422 36 HOH HOH A . G 4 HOH 23 423 291 HOH HOH A . G 4 HOH 24 424 286 HOH HOH A . G 4 HOH 25 425 193 HOH HOH A . G 4 HOH 26 426 18 HOH HOH A . G 4 HOH 27 427 48 HOH HOH A . G 4 HOH 28 428 108 HOH HOH A . G 4 HOH 29 429 153 HOH HOH A . G 4 HOH 30 430 267 HOH HOH A . G 4 HOH 31 431 245 HOH HOH A . G 4 HOH 32 432 75 HOH HOH A . G 4 HOH 33 433 211 HOH HOH A . G 4 HOH 34 434 65 HOH HOH A . G 4 HOH 35 435 37 HOH HOH A . G 4 HOH 36 436 309 HOH HOH A . G 4 HOH 37 437 5 HOH HOH A . G 4 HOH 38 438 110 HOH HOH A . G 4 HOH 39 439 199 HOH HOH A . G 4 HOH 40 440 148 HOH HOH A . G 4 HOH 41 441 196 HOH HOH A . G 4 HOH 42 442 4 HOH HOH A . G 4 HOH 43 443 308 HOH HOH A . G 4 HOH 44 444 222 HOH HOH A . G 4 HOH 45 445 35 HOH HOH A . G 4 HOH 46 446 296 HOH HOH A . G 4 HOH 47 447 73 HOH HOH A . G 4 HOH 48 448 10 HOH HOH A . G 4 HOH 49 449 26 HOH HOH A . G 4 HOH 50 450 138 HOH HOH A . G 4 HOH 51 451 79 HOH HOH A . G 4 HOH 52 452 43 HOH HOH A . G 4 HOH 53 453 40 HOH HOH A . G 4 HOH 54 454 170 HOH HOH A . G 4 HOH 55 455 47 HOH HOH A . G 4 HOH 56 456 324 HOH HOH A . G 4 HOH 57 457 150 HOH HOH A . G 4 HOH 58 458 99 HOH HOH A . G 4 HOH 59 459 191 HOH HOH A . G 4 HOH 60 460 203 HOH HOH A . G 4 HOH 61 461 70 HOH HOH A . G 4 HOH 62 462 312 HOH HOH A . G 4 HOH 63 463 310 HOH HOH A . G 4 HOH 64 464 117 HOH HOH A . G 4 HOH 65 465 14 HOH HOH A . G 4 HOH 66 466 93 HOH HOH A . G 4 HOH 67 467 44 HOH HOH A . G 4 HOH 68 468 244 HOH HOH A . G 4 HOH 69 469 198 HOH HOH A . G 4 HOH 70 470 86 HOH HOH A . G 4 HOH 71 471 88 HOH HOH A . G 4 HOH 72 472 78 HOH HOH A . G 4 HOH 73 473 62 HOH HOH A . G 4 HOH 74 474 140 HOH HOH A . G 4 HOH 75 475 219 HOH HOH A . G 4 HOH 76 476 6 HOH HOH A . G 4 HOH 77 477 181 HOH HOH A . G 4 HOH 78 478 221 HOH HOH A . G 4 HOH 79 479 59 HOH HOH A . G 4 HOH 80 480 82 HOH HOH A . G 4 HOH 81 481 175 HOH HOH A . G 4 HOH 82 482 134 HOH HOH A . G 4 HOH 83 483 152 HOH HOH A . G 4 HOH 84 484 147 HOH HOH A . G 4 HOH 85 485 58 HOH HOH A . G 4 HOH 86 486 128 HOH HOH A . G 4 HOH 87 487 76 HOH HOH A . G 4 HOH 88 488 151 HOH HOH A . G 4 HOH 89 489 154 HOH HOH A . G 4 HOH 90 490 64 HOH HOH A . G 4 HOH 91 491 228 HOH HOH A . G 4 HOH 92 492 98 HOH HOH A . G 4 HOH 93 493 162 HOH HOH A . G 4 HOH 94 494 235 HOH HOH A . G 4 HOH 95 495 1 HOH HOH A . G 4 HOH 96 496 22 HOH HOH A . G 4 HOH 97 497 12 HOH HOH A . G 4 HOH 98 498 156 HOH HOH A . G 4 HOH 99 499 317 HOH HOH A . G 4 HOH 100 500 45 HOH HOH A . G 4 HOH 101 501 9 HOH HOH A . G 4 HOH 102 502 313 HOH HOH A . G 4 HOH 103 503 118 HOH HOH A . G 4 HOH 104 504 304 HOH HOH A . G 4 HOH 105 505 326 HOH HOH A . G 4 HOH 106 506 112 HOH HOH A . G 4 HOH 107 507 54 HOH HOH A . G 4 HOH 108 508 189 HOH HOH A . G 4 HOH 109 509 71 HOH HOH A . G 4 HOH 110 510 157 HOH HOH A . G 4 HOH 111 511 276 HOH HOH A . G 4 HOH 112 512 186 HOH HOH A . G 4 HOH 113 513 206 HOH HOH A . G 4 HOH 114 514 120 HOH HOH A . G 4 HOH 115 515 116 HOH HOH A . G 4 HOH 116 516 21 HOH HOH A . G 4 HOH 117 517 90 HOH HOH A . G 4 HOH 118 518 269 HOH HOH A . G 4 HOH 119 519 144 HOH HOH A . G 4 HOH 120 520 19 HOH HOH A . G 4 HOH 121 521 119 HOH HOH A . G 4 HOH 122 522 130 HOH HOH A . G 4 HOH 123 523 257 HOH HOH A . G 4 HOH 124 524 121 HOH HOH A . G 4 HOH 125 525 299 HOH HOH A . G 4 HOH 126 526 327 HOH HOH A . G 4 HOH 127 527 131 HOH HOH A . G 4 HOH 128 528 302 HOH HOH A . G 4 HOH 129 529 246 HOH HOH A . G 4 HOH 130 530 318 HOH HOH A . G 4 HOH 131 531 167 HOH HOH A . G 4 HOH 132 532 137 HOH HOH A . G 4 HOH 133 533 61 HOH HOH A . G 4 HOH 134 534 187 HOH HOH A . G 4 HOH 135 535 287 HOH HOH A . G 4 HOH 136 536 158 HOH HOH A . G 4 HOH 137 537 173 HOH HOH A . G 4 HOH 138 538 142 HOH HOH A . G 4 HOH 139 539 243 HOH HOH A . G 4 HOH 140 540 107 HOH HOH A . G 4 HOH 141 541 231 HOH HOH A . G 4 HOH 142 542 226 HOH HOH A . G 4 HOH 143 543 176 HOH HOH A . G 4 HOH 144 544 256 HOH HOH A . G 4 HOH 145 545 331 HOH HOH A . G 4 HOH 146 546 106 HOH HOH A . G 4 HOH 147 547 2 HOH HOH A . G 4 HOH 148 548 323 HOH HOH A . G 4 HOH 149 549 49 HOH HOH A . G 4 HOH 150 550 180 HOH HOH A . G 4 HOH 151 551 205 HOH HOH A . G 4 HOH 152 552 278 HOH HOH A . G 4 HOH 153 553 216 HOH HOH A . G 4 HOH 154 554 92 HOH HOH A . G 4 HOH 155 555 126 HOH HOH A . G 4 HOH 156 556 338 HOH HOH A . G 4 HOH 157 557 303 HOH HOH A . G 4 HOH 158 558 95 HOH HOH A . G 4 HOH 159 559 184 HOH HOH A . G 4 HOH 160 560 183 HOH HOH A . G 4 HOH 161 561 103 HOH HOH A . G 4 HOH 162 562 282 HOH HOH A . G 4 HOH 163 563 164 HOH HOH A . G 4 HOH 164 564 259 HOH HOH A . G 4 HOH 165 565 334 HOH HOH A . G 4 HOH 166 566 290 HOH HOH A . G 4 HOH 167 567 314 HOH HOH A . G 4 HOH 168 568 39 HOH HOH A . G 4 HOH 169 569 223 HOH HOH A . G 4 HOH 170 570 265 HOH HOH A . G 4 HOH 171 571 294 HOH HOH A . G 4 HOH 172 572 305 HOH HOH A . G 4 HOH 173 573 251 HOH HOH A . G 4 HOH 174 574 87 HOH HOH A . G 4 HOH 175 575 279 HOH HOH A . G 4 HOH 176 576 283 HOH HOH A . G 4 HOH 177 577 322 HOH HOH A . G 4 HOH 178 578 337 HOH HOH A . G 4 HOH 179 579 208 HOH HOH A . G 4 HOH 180 580 293 HOH HOH A . G 4 HOH 181 581 68 HOH HOH A . G 4 HOH 182 582 185 HOH HOH A . G 4 HOH 183 583 163 HOH HOH A . G 4 HOH 184 584 289 HOH HOH A . G 4 HOH 185 585 168 HOH HOH A . G 4 HOH 186 586 192 HOH HOH A . G 4 HOH 187 587 275 HOH HOH A . G 4 HOH 188 588 104 HOH HOH A . G 4 HOH 189 589 316 HOH HOH A . G 4 HOH 190 590 122 HOH HOH A . G 4 HOH 191 591 133 HOH HOH A . G 4 HOH 192 592 260 HOH HOH A . G 4 HOH 193 593 315 HOH HOH A . G 4 HOH 194 594 311 HOH HOH A . G 4 HOH 195 595 328 HOH HOH A . H 4 HOH 1 401 261 HOH HOH B . H 4 HOH 2 402 230 HOH HOH B . H 4 HOH 3 403 94 HOH HOH B . H 4 HOH 4 404 34 HOH HOH B . H 4 HOH 5 405 11 HOH HOH B . H 4 HOH 6 406 238 HOH HOH B . H 4 HOH 7 407 136 HOH HOH B . H 4 HOH 8 408 97 HOH HOH B . H 4 HOH 9 409 33 HOH HOH B . H 4 HOH 10 410 227 HOH HOH B . H 4 HOH 11 411 24 HOH HOH B . H 4 HOH 12 412 169 HOH HOH B . H 4 HOH 13 413 113 HOH HOH B . H 4 HOH 14 414 129 HOH HOH B . H 4 HOH 15 415 232 HOH HOH B . H 4 HOH 16 416 161 HOH HOH B . H 4 HOH 17 417 207 HOH HOH B . H 4 HOH 18 418 248 HOH HOH B . H 4 HOH 19 419 197 HOH HOH B . H 4 HOH 20 420 111 HOH HOH B . H 4 HOH 21 421 172 HOH HOH B . H 4 HOH 22 422 179 HOH HOH B . H 4 HOH 23 423 84 HOH HOH B . H 4 HOH 24 424 55 HOH HOH B . H 4 HOH 25 425 330 HOH HOH B . H 4 HOH 26 426 280 HOH HOH B . H 4 HOH 27 427 210 HOH HOH B . H 4 HOH 28 428 77 HOH HOH B . H 4 HOH 29 429 29 HOH HOH B . H 4 HOH 30 430 320 HOH HOH B . H 4 HOH 31 431 188 HOH HOH B . H 4 HOH 32 432 174 HOH HOH B . H 4 HOH 33 433 50 HOH HOH B . H 4 HOH 34 434 237 HOH HOH B . H 4 HOH 35 435 16 HOH HOH B . H 4 HOH 36 436 242 HOH HOH B . H 4 HOH 37 437 224 HOH HOH B . H 4 HOH 38 438 332 HOH HOH B . H 4 HOH 39 439 115 HOH HOH B . H 4 HOH 40 440 215 HOH HOH B . H 4 HOH 41 441 325 HOH HOH B . H 4 HOH 42 442 28 HOH HOH B . H 4 HOH 43 443 100 HOH HOH B . H 4 HOH 44 444 102 HOH HOH B . H 4 HOH 45 445 233 HOH HOH B . H 4 HOH 46 446 288 HOH HOH B . H 4 HOH 47 447 295 HOH HOH B . H 4 HOH 48 448 57 HOH HOH B . H 4 HOH 49 449 155 HOH HOH B . H 4 HOH 50 450 60 HOH HOH B . H 4 HOH 51 451 101 HOH HOH B . H 4 HOH 52 452 105 HOH HOH B . H 4 HOH 53 453 195 HOH HOH B . H 4 HOH 54 454 254 HOH HOH B . H 4 HOH 55 455 178 HOH HOH B . H 4 HOH 56 456 190 HOH HOH B . H 4 HOH 57 457 52 HOH HOH B . H 4 HOH 58 458 66 HOH HOH B . H 4 HOH 59 459 264 HOH HOH B . H 4 HOH 60 460 13 HOH HOH B . H 4 HOH 61 461 23 HOH HOH B . H 4 HOH 62 462 83 HOH HOH B . H 4 HOH 63 463 27 HOH HOH B . H 4 HOH 64 464 218 HOH HOH B . H 4 HOH 65 465 336 HOH HOH B . H 4 HOH 66 466 20 HOH HOH B . H 4 HOH 67 467 321 HOH HOH B . H 4 HOH 68 468 268 HOH HOH B . H 4 HOH 69 469 214 HOH HOH B . H 4 HOH 70 470 209 HOH HOH B . H 4 HOH 71 471 229 HOH HOH B . H 4 HOH 72 472 32 HOH HOH B . H 4 HOH 73 473 89 HOH HOH B . H 4 HOH 74 474 85 HOH HOH B . H 4 HOH 75 475 335 HOH HOH B . H 4 HOH 76 476 271 HOH HOH B . H 4 HOH 77 477 298 HOH HOH B . H 4 HOH 78 478 239 HOH HOH B . H 4 HOH 79 479 25 HOH HOH B . H 4 HOH 80 480 72 HOH HOH B . H 4 HOH 81 481 74 HOH HOH B . H 4 HOH 82 482 124 HOH HOH B . H 4 HOH 83 483 69 HOH HOH B . H 4 HOH 84 484 333 HOH HOH B . H 4 HOH 85 485 145 HOH HOH B . H 4 HOH 86 486 201 HOH HOH B . H 4 HOH 87 487 250 HOH HOH B . H 4 HOH 88 488 127 HOH HOH B . H 4 HOH 89 489 159 HOH HOH B . H 4 HOH 90 490 258 HOH HOH B . H 4 HOH 91 491 46 HOH HOH B . H 4 HOH 92 492 263 HOH HOH B . H 4 HOH 93 493 247 HOH HOH B . H 4 HOH 94 494 292 HOH HOH B . H 4 HOH 95 495 277 HOH HOH B . H 4 HOH 96 496 96 HOH HOH B . H 4 HOH 97 497 284 HOH HOH B . H 4 HOH 98 498 63 HOH HOH B . H 4 HOH 99 499 171 HOH HOH B . H 4 HOH 100 500 146 HOH HOH B . H 4 HOH 101 501 123 HOH HOH B . H 4 HOH 102 502 132 HOH HOH B . H 4 HOH 103 503 125 HOH HOH B . H 4 HOH 104 504 300 HOH HOH B . H 4 HOH 105 505 139 HOH HOH B . H 4 HOH 106 506 266 HOH HOH B . H 4 HOH 107 507 274 HOH HOH B . H 4 HOH 108 508 306 HOH HOH B . H 4 HOH 109 509 135 HOH HOH B . H 4 HOH 110 510 17 HOH HOH B . H 4 HOH 111 511 213 HOH HOH B . H 4 HOH 112 512 301 HOH HOH B . H 4 HOH 113 513 253 HOH HOH B . H 4 HOH 114 514 8 HOH HOH B . H 4 HOH 115 515 165 HOH HOH B . H 4 HOH 116 516 143 HOH HOH B . H 4 HOH 117 517 67 HOH HOH B . H 4 HOH 118 518 273 HOH HOH B . H 4 HOH 119 519 319 HOH HOH B . H 4 HOH 120 520 281 HOH HOH B . H 4 HOH 121 521 285 HOH HOH B . H 4 HOH 122 522 202 HOH HOH B . H 4 HOH 123 523 307 HOH HOH B . H 4 HOH 124 524 212 HOH HOH B . H 4 HOH 125 525 149 HOH HOH B . H 4 HOH 126 526 240 HOH HOH B . H 4 HOH 127 527 249 HOH HOH B . H 4 HOH 128 528 297 HOH HOH B . H 4 HOH 129 529 252 HOH HOH B . H 4 HOH 130 530 141 HOH HOH B . H 4 HOH 131 531 160 HOH HOH B . H 4 HOH 132 532 270 HOH HOH B . # loop_ _pdbx_unobs_or_zero_occ_atoms.id _pdbx_unobs_or_zero_occ_atoms.PDB_model_num _pdbx_unobs_or_zero_occ_atoms.polymer_flag _pdbx_unobs_or_zero_occ_atoms.occupancy_flag _pdbx_unobs_or_zero_occ_atoms.auth_asym_id _pdbx_unobs_or_zero_occ_atoms.auth_comp_id _pdbx_unobs_or_zero_occ_atoms.auth_seq_id _pdbx_unobs_or_zero_occ_atoms.PDB_ins_code _pdbx_unobs_or_zero_occ_atoms.auth_atom_id _pdbx_unobs_or_zero_occ_atoms.label_alt_id _pdbx_unobs_or_zero_occ_atoms.label_asym_id _pdbx_unobs_or_zero_occ_atoms.label_comp_id _pdbx_unobs_or_zero_occ_atoms.label_seq_id _pdbx_unobs_or_zero_occ_atoms.label_atom_id 1 1 Y 1 A LYS 105 ? CG ? A LYS 106 CG 2 1 Y 1 A LYS 105 ? CD ? A LYS 106 CD 3 1 Y 1 A LYS 105 ? CE ? A LYS 106 CE 4 1 Y 1 A LYS 105 ? NZ ? A LYS 106 NZ 5 1 Y 0 A GLU 111 ? CD ? A GLU 112 CD 6 1 Y 1 A ARG 125 ? CD ? A ARG 126 CD 7 1 Y 1 A ARG 125 ? NE ? A ARG 126 NE 8 1 Y 1 A ARG 125 ? CZ ? A ARG 126 CZ 9 1 Y 1 A ARG 125 ? NH1 ? A ARG 126 NH1 10 1 Y 1 A ARG 125 ? NH2 ? A ARG 126 NH2 11 1 Y 0 A GLU 155 ? CD ? A GLU 156 CD 12 1 Y 1 B ARG 37 ? CG ? B ARG 38 CG 13 1 Y 1 B ARG 37 ? CD ? B ARG 38 CD 14 1 Y 1 B ARG 37 ? NE ? B ARG 38 NE 15 1 Y 1 B ARG 37 ? CZ ? B ARG 38 CZ 16 1 Y 1 B ARG 37 ? NH1 ? B ARG 38 NH1 17 1 Y 1 B ARG 37 ? NH2 ? B ARG 38 NH2 18 1 Y 1 B HIS 53 ? CG ? B HIS 54 CG 19 1 Y 1 B HIS 53 ? ND1 ? B HIS 54 ND1 20 1 Y 1 B HIS 53 ? CD2 ? B HIS 54 CD2 21 1 Y 1 B HIS 53 ? CE1 ? B HIS 54 CE1 22 1 Y 1 B HIS 53 ? NE2 ? B HIS 54 NE2 23 1 Y 1 B ARG 84 ? NE ? B ARG 85 NE 24 1 Y 1 B ARG 84 ? CZ ? B ARG 85 CZ 25 1 Y 1 B ARG 84 ? NH1 ? B ARG 85 NH1 26 1 Y 1 B ARG 84 ? NH2 ? B ARG 85 NH2 27 1 Y 1 B LYS 105 ? CG ? B LYS 106 CG 28 1 Y 1 B LYS 105 ? CD ? B LYS 106 CD 29 1 Y 1 B LYS 105 ? CE ? B LYS 106 CE 30 1 Y 1 B LYS 105 ? NZ ? B LYS 106 NZ 31 1 Y 1 B LYS 231 ? CG ? B LYS 232 CG 32 1 Y 1 B LYS 231 ? CD ? B LYS 232 CD 33 1 Y 1 B LYS 231 ? CE ? B LYS 232 CE 34 1 Y 1 B LYS 231 ? NZ ? B LYS 232 NZ # loop_ _software.citation_id _software.classification _software.compiler_name _software.compiler_version _software.contact_author _software.contact_author_email _software.date _software.description _software.dependencies _software.hardware _software.language _software.location _software.mods _software.name _software.os _software.os_version _software.type _software.version _software.pdbx_ordinal ? refinement ? ? ? ? ? ? ? ? ? ? ? PHENIX ? ? ? '(1.11.1_2575: ???)' 1 ? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS ? ? ? . 2 ? 'data scaling' ? ? ? ? ? ? ? ? ? ? ? XDS ? ? ? . 3 ? phasing ? ? ? ? ? ? ? ? ? ? ? PHASER ? ? ? . 4 # _cell.angle_alpha 90.00 _cell.angle_alpha_esd ? _cell.angle_beta 107.56 _cell.angle_beta_esd ? _cell.angle_gamma 90.00 _cell.angle_gamma_esd ? _cell.entry_id 5MRK _cell.details ? _cell.formula_units_Z ? _cell.length_a 144.840 _cell.length_a_esd ? _cell.length_b 52.010 _cell.length_b_esd ? _cell.length_c 84.170 _cell.length_c_esd ? _cell.volume ? _cell.volume_esd ? _cell.Z_PDB 8 _cell.reciprocal_angle_alpha ? _cell.reciprocal_angle_beta ? _cell.reciprocal_angle_gamma ? _cell.reciprocal_angle_alpha_esd ? _cell.reciprocal_angle_beta_esd ? _cell.reciprocal_angle_gamma_esd ? _cell.reciprocal_length_a ? _cell.reciprocal_length_b ? _cell.reciprocal_length_c ? _cell.reciprocal_length_a_esd ? _cell.reciprocal_length_b_esd ? _cell.reciprocal_length_c_esd ? _cell.pdbx_unique_axis ? # _symmetry.entry_id 5MRK _symmetry.cell_setting ? _symmetry.Int_Tables_number 5 _symmetry.space_group_name_Hall ? _symmetry.space_group_name_H-M 'C 1 2 1' _symmetry.pdbx_full_space_group_name_H-M ? # _exptl.absorpt_coefficient_mu ? _exptl.absorpt_correction_T_max ? _exptl.absorpt_correction_T_min ? _exptl.absorpt_correction_type ? _exptl.absorpt_process_details ? _exptl.entry_id 5MRK _exptl.crystals_number 1 _exptl.details ? _exptl.method 'X-RAY DIFFRACTION' _exptl.method_details ? # _exptl_crystal.colour ? _exptl_crystal.density_diffrn ? _exptl_crystal.density_Matthews 2.58 _exptl_crystal.density_method ? _exptl_crystal.density_percent_sol 52.29 _exptl_crystal.description ? _exptl_crystal.F_000 ? _exptl_crystal.id 1 _exptl_crystal.preparation ? _exptl_crystal.size_max ? _exptl_crystal.size_mid ? _exptl_crystal.size_min ? _exptl_crystal.size_rad ? _exptl_crystal.colour_lustre ? _exptl_crystal.colour_modifier ? _exptl_crystal.colour_primary ? _exptl_crystal.density_meas ? _exptl_crystal.density_meas_esd ? _exptl_crystal.density_meas_gt ? _exptl_crystal.density_meas_lt ? _exptl_crystal.density_meas_temp ? _exptl_crystal.density_meas_temp_esd ? _exptl_crystal.density_meas_temp_gt ? _exptl_crystal.density_meas_temp_lt ? _exptl_crystal.pdbx_crystal_image_url ? _exptl_crystal.pdbx_crystal_image_format ? _exptl_crystal.pdbx_mosaicity ? _exptl_crystal.pdbx_mosaicity_esd ? # _exptl_crystal_grow.apparatus ? _exptl_crystal_grow.atmosphere ? _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.details ? _exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' _exptl_crystal_grow.method_ref ? _exptl_crystal_grow.pH 4.6 _exptl_crystal_grow.pressure ? _exptl_crystal_grow.pressure_esd ? _exptl_crystal_grow.seeding ? _exptl_crystal_grow.seeding_ref ? _exptl_crystal_grow.temp 288 _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.temp_esd ? _exptl_crystal_grow.time ? _exptl_crystal_grow.pdbx_details '100 mM sodium acetate pH 4.6, 39% PEG400' _exptl_crystal_grow.pdbx_pH_range ? # _diffrn.ambient_environment ? _diffrn.ambient_temp 100 _diffrn.ambient_temp_details ? _diffrn.ambient_temp_esd ? _diffrn.crystal_id 1 _diffrn.crystal_support ? _diffrn.crystal_treatment ? _diffrn.details ? _diffrn.id 1 _diffrn.ambient_pressure ? _diffrn.ambient_pressure_esd ? _diffrn.ambient_pressure_gt ? _diffrn.ambient_pressure_lt ? _diffrn.ambient_temp_gt ? _diffrn.ambient_temp_lt ? # _diffrn_detector.details ? _diffrn_detector.detector PIXEL _diffrn_detector.diffrn_id 1 _diffrn_detector.type 'DECTRIS PILATUS 200K' _diffrn_detector.area_resol_mean ? _diffrn_detector.dtime ? _diffrn_detector.pdbx_frames_total ? _diffrn_detector.pdbx_collection_time_total ? _diffrn_detector.pdbx_collection_date 2016-12-16 # _diffrn_radiation.collimation ? _diffrn_radiation.diffrn_id 1 _diffrn_radiation.filter_edge ? _diffrn_radiation.inhomogeneity ? _diffrn_radiation.monochromator ? _diffrn_radiation.polarisn_norm ? _diffrn_radiation.polarisn_ratio ? _diffrn_radiation.probe ? _diffrn_radiation.type ? _diffrn_radiation.xray_symbol ? _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.pdbx_wavelength_list ? _diffrn_radiation.pdbx_wavelength ? _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_analyzer ? _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.541870 _diffrn_radiation_wavelength.wt 1.0 # _diffrn_source.current ? _diffrn_source.details ? _diffrn_source.diffrn_id 1 _diffrn_source.power ? _diffrn_source.size ? _diffrn_source.source 'ROTATING ANODE' _diffrn_source.target ? _diffrn_source.type 'RIGAKU MICROMAX-007 HF' _diffrn_source.voltage ? _diffrn_source.take-off_angle ? _diffrn_source.pdbx_wavelength_list 1.541870 _diffrn_source.pdbx_wavelength ? _diffrn_source.pdbx_synchrotron_beamline ? _diffrn_source.pdbx_synchrotron_site ? # _reflns.B_iso_Wilson_estimate ? _reflns.entry_id 5MRK _reflns.data_reduction_details ? _reflns.data_reduction_method ? _reflns.d_resolution_high 1.9 _reflns.d_resolution_low 31.24 _reflns.details ? _reflns.limit_h_max ? _reflns.limit_h_min ? _reflns.limit_k_max ? _reflns.limit_k_min ? _reflns.limit_l_max ? _reflns.limit_l_min ? _reflns.number_all ? _reflns.number_obs 82986 _reflns.observed_criterion ? _reflns.observed_criterion_F_max ? _reflns.observed_criterion_F_min ? _reflns.observed_criterion_I_max ? _reflns.observed_criterion_I_min ? _reflns.observed_criterion_sigma_F ? _reflns.observed_criterion_sigma_I ? _reflns.percent_possible_obs 98.67 _reflns.R_free_details ? _reflns.Rmerge_F_all ? _reflns.Rmerge_F_obs ? _reflns.Friedel_coverage ? _reflns.number_gt ? _reflns.threshold_expression ? _reflns.pdbx_redundancy 5.18 _reflns.pdbx_Rmerge_I_obs 0.124 _reflns.pdbx_Rmerge_I_all ? _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_av_sigmaI ? _reflns.pdbx_netI_over_sigmaI 11.01 _reflns.pdbx_res_netI_over_av_sigmaI_2 ? _reflns.pdbx_res_netI_over_sigmaI_2 ? _reflns.pdbx_chi_squared ? _reflns.pdbx_scaling_rejects ? _reflns.pdbx_d_res_high_opt ? _reflns.pdbx_d_res_low_opt ? _reflns.pdbx_d_res_opt_method ? _reflns.phase_calculation_details ? _reflns.pdbx_Rrim_I_all ? _reflns.pdbx_Rpim_I_all ? _reflns.pdbx_d_opt ? _reflns.pdbx_number_measured_all ? _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 _reflns.pdbx_CC_half 0.995 _reflns.pdbx_R_split ? # _reflns_shell.d_res_high 1.9 _reflns_shell.d_res_low 1.97 _reflns_shell.meanI_over_sigI_all ? _reflns_shell.meanI_over_sigI_obs 0.7 _reflns_shell.number_measured_all ? _reflns_shell.number_measured_obs ? _reflns_shell.number_possible ? _reflns_shell.number_unique_all ? _reflns_shell.number_unique_obs ? _reflns_shell.percent_possible_all 92.06 _reflns_shell.percent_possible_obs ? _reflns_shell.Rmerge_F_all ? _reflns_shell.Rmerge_F_obs ? _reflns_shell.Rmerge_I_all ? _reflns_shell.Rmerge_I_obs 1.605 _reflns_shell.meanI_over_sigI_gt ? _reflns_shell.meanI_over_uI_all ? _reflns_shell.meanI_over_uI_gt ? _reflns_shell.number_measured_gt ? _reflns_shell.number_unique_gt ? _reflns_shell.percent_possible_gt ? _reflns_shell.Rmerge_F_gt ? _reflns_shell.Rmerge_I_gt ? _reflns_shell.pdbx_redundancy ? _reflns_shell.pdbx_Rsym_value ? _reflns_shell.pdbx_chi_squared ? _reflns_shell.pdbx_netI_over_sigmaI_all ? _reflns_shell.pdbx_netI_over_sigmaI_obs ? _reflns_shell.pdbx_Rrim_I_all ? _reflns_shell.pdbx_Rpim_I_all ? _reflns_shell.pdbx_rejects ? _reflns_shell.pdbx_ordinal 1 _reflns_shell.pdbx_diffrn_id 1 _reflns_shell.pdbx_CC_half .382 _reflns_shell.pdbx_R_split ? # _refine.aniso_B[1][1] ? _refine.aniso_B[1][2] ? _refine.aniso_B[1][3] ? _refine.aniso_B[2][2] ? _refine.aniso_B[2][3] ? _refine.aniso_B[3][3] ? _refine.B_iso_max ? _refine.B_iso_mean ? _refine.B_iso_min ? _refine.correlation_coeff_Fo_to_Fc ? _refine.correlation_coeff_Fo_to_Fc_free ? _refine.details ? _refine.diff_density_max ? _refine.diff_density_max_esd ? _refine.diff_density_min ? _refine.diff_density_min_esd ? _refine.diff_density_rms ? _refine.diff_density_rms_esd ? _refine.entry_id 5MRK _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.ls_abs_structure_details ? _refine.ls_abs_structure_Flack ? _refine.ls_abs_structure_Flack_esd ? _refine.ls_abs_structure_Rogers ? _refine.ls_abs_structure_Rogers_esd ? _refine.ls_d_res_high 1.900 _refine.ls_d_res_low 31.240 _refine.ls_extinction_coef ? _refine.ls_extinction_coef_esd ? _refine.ls_extinction_expression ? _refine.ls_extinction_method ? _refine.ls_goodness_of_fit_all ? _refine.ls_goodness_of_fit_all_esd ? _refine.ls_goodness_of_fit_obs ? _refine.ls_goodness_of_fit_obs_esd ? _refine.ls_hydrogen_treatment ? _refine.ls_matrix_type ? _refine.ls_number_constraints ? _refine.ls_number_parameters ? _refine.ls_number_reflns_all ? _refine.ls_number_reflns_obs 82986 _refine.ls_number_reflns_R_free 4141 _refine.ls_number_reflns_R_work ? _refine.ls_number_restraints ? _refine.ls_percent_reflns_obs 89.91 _refine.ls_percent_reflns_R_free 4.99 _refine.ls_R_factor_all ? _refine.ls_R_factor_obs 0.2287 _refine.ls_R_factor_R_free 0.2686 _refine.ls_R_factor_R_free_error ? _refine.ls_R_factor_R_free_error_details ? _refine.ls_R_factor_R_work 0.2266 _refine.ls_R_Fsqd_factor_obs ? _refine.ls_R_I_factor_obs ? _refine.ls_redundancy_reflns_all ? _refine.ls_redundancy_reflns_obs ? _refine.ls_restrained_S_all ? _refine.ls_restrained_S_obs ? _refine.ls_shift_over_esd_max ? _refine.ls_shift_over_esd_mean ? _refine.ls_structure_factor_coef ? _refine.ls_weighting_details ? _refine.ls_weighting_scheme ? _refine.ls_wR_factor_all ? _refine.ls_wR_factor_obs ? _refine.ls_wR_factor_R_free ? _refine.ls_wR_factor_R_work ? _refine.occupancy_max ? _refine.occupancy_min ? _refine.solvent_model_details 'FLAT BULK SOLVENT MODEL' _refine.solvent_model_param_bsol ? _refine.solvent_model_param_ksol ? _refine.ls_R_factor_gt ? _refine.ls_goodness_of_fit_gt ? _refine.ls_goodness_of_fit_ref ? _refine.ls_shift_over_su_max ? _refine.ls_shift_over_su_max_lt ? _refine.ls_shift_over_su_mean ? _refine.ls_shift_over_su_mean_lt ? _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F 1.16 _refine.pdbx_ls_sigma_Fsqd ? _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.pdbx_isotropic_thermal_model ? _refine.pdbx_ls_cross_valid_method 'FREE R-VALUE' _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' _refine.pdbx_starting_model 5KQR _refine.pdbx_stereochemistry_target_values ML _refine.pdbx_R_Free_selection_details ? _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_overall_ESU_R ? _refine.pdbx_overall_ESU_R_Free ? _refine.pdbx_solvent_vdw_probe_radii 1.11 _refine.pdbx_solvent_ion_probe_radii ? _refine.pdbx_solvent_shrinkage_radii 0.90 _refine.pdbx_real_space_R ? _refine.pdbx_density_correlation ? _refine.pdbx_pd_number_of_powder_patterns ? _refine.pdbx_pd_number_of_points ? _refine.pdbx_pd_meas_number_of_points ? _refine.pdbx_pd_proc_ls_prof_R_factor ? _refine.pdbx_pd_proc_ls_prof_wR_factor ? _refine.pdbx_pd_Marquardt_correlation_coeff ? _refine.pdbx_pd_Fsqrd_R_factor ? _refine.pdbx_pd_ls_matrix_band_width ? _refine.pdbx_overall_phase_error 29.54 _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_free_Blow_DPI ? _refine.pdbx_overall_SU_R_Blow_DPI ? _refine.pdbx_TLS_residual_ADP_flag ? _refine.pdbx_diffrn_id 1 _refine.overall_SU_B ? _refine.overall_SU_ML 0.34 _refine.overall_SU_R_Cruickshank_DPI ? _refine.overall_SU_R_free ? _refine.overall_FOM_free_R_set ? _refine.overall_FOM_work_R_set ? _refine.pdbx_average_fsc_overall ? _refine.pdbx_average_fsc_work ? _refine.pdbx_average_fsc_free ? # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 3914 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 56 _refine_hist.number_atoms_solvent 327 _refine_hist.number_atoms_total 4297 _refine_hist.d_res_high 1.900 _refine_hist.d_res_low 31.240 # loop_ _refine_ls_restr.pdbx_refine_id _refine_ls_restr.criterion _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.number _refine_ls_restr.rejects _refine_ls_restr.type _refine_ls_restr.weight _refine_ls_restr.pdbx_restraint_function 'X-RAY DIFFRACTION' ? 0.005 ? 4073 ? f_bond_d ? ? 'X-RAY DIFFRACTION' ? 0.725 ? 5507 ? f_angle_d ? ? 'X-RAY DIFFRACTION' ? 15.812 ? 2420 ? f_dihedral_angle_d ? ? 'X-RAY DIFFRACTION' ? 0.044 ? 596 ? f_chiral_restr ? ? 'X-RAY DIFFRACTION' ? 0.005 ? 698 ? f_plane_restr ? ? # loop_ _refine_ls_shell.pdbx_refine_id _refine_ls_shell.d_res_high _refine_ls_shell.d_res_low _refine_ls_shell.number_reflns_all _refine_ls_shell.number_reflns_obs _refine_ls_shell.number_reflns_R_free _refine_ls_shell.number_reflns_R_work _refine_ls_shell.percent_reflns_obs _refine_ls_shell.percent_reflns_R_free _refine_ls_shell.R_factor_all _refine_ls_shell.R_factor_obs _refine_ls_shell.R_factor_R_free _refine_ls_shell.R_factor_R_free_error _refine_ls_shell.R_factor_R_work _refine_ls_shell.redundancy_reflns_all _refine_ls_shell.redundancy_reflns_obs _refine_ls_shell.wR_factor_all _refine_ls_shell.wR_factor_obs _refine_ls_shell.wR_factor_R_free _refine_ls_shell.wR_factor_R_work _refine_ls_shell.pdbx_total_number_of_bins_used _refine_ls_shell.pdbx_phase_error _refine_ls_shell.pdbx_fsc_work _refine_ls_shell.pdbx_fsc_free 'X-RAY DIFFRACTION' 1.9000 1.9216 . . 104 1855 63.00 . . . 0.6938 . 0.5703 . . . . . . . . . . 'X-RAY DIFFRACTION' 1.9216 1.9442 . . 108 2053 72.00 . . . 0.8233 . 0.6919 . . . . . . . . . . 'X-RAY DIFFRACTION' 1.9442 1.9679 . . 118 2248 76.00 . . . 0.5760 . 0.5506 . . . . . . . . . . 'X-RAY DIFFRACTION' 1.9679 1.9928 . . 114 2174 74.00 . . . 0.3694 . 0.3505 . . . . . . . . . . 'X-RAY DIFFRACTION' 1.9928 2.0190 . . 120 2317 78.00 . . . 0.3847 . 0.3250 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.0190 2.0467 . . 123 2256 80.00 . . . 0.2933 . 0.3120 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.0467 2.0759 . . 125 2357 80.00 . . . 0.3669 . 0.3142 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.0759 2.1069 . . 123 2411 83.00 . . . 0.3074 . 0.2845 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.1069 2.1398 . . 131 2526 86.00 . . . 0.2722 . 0.2633 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.1398 2.1749 . . 134 2525 87.00 . . . 0.3080 . 0.2629 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.1749 2.2124 . . 136 2620 89.00 . . . 0.2749 . 0.2487 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.2124 2.2526 . . 137 2648 89.00 . . . 0.2958 . 0.2736 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.2526 2.2959 . . 135 2620 91.00 . . . 0.2918 . 0.2546 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.2959 2.3428 . . 149 2780 94.00 . . . 0.2939 . 0.2396 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.3428 2.3937 . . 151 2777 95.00 . . . 0.2504 . 0.2261 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.3937 2.4493 . . 144 2788 96.00 . . . 0.2795 . 0.2413 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.4493 2.5106 . . 144 2787 96.00 . . . 0.3040 . 0.2220 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.5106 2.5784 . . 148 2875 96.00 . . . 0.3100 . 0.2250 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.5784 2.6542 . . 145 2802 96.00 . . . 0.2849 . 0.2339 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.6542 2.7399 . . 149 2838 96.00 . . . 0.2744 . 0.2167 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.7399 2.8377 . . 145 2814 97.00 . . . 0.2560 . 0.2179 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.8377 2.9513 . . 146 2811 97.00 . . . 0.2933 . 0.2303 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.9513 3.0855 . . 149 2837 97.00 . . . 0.2740 . 0.2296 . . . . . . . . . . 'X-RAY DIFFRACTION' 3.0855 3.2480 . . 146 2810 96.00 . . . 0.3097 . 0.2172 . . . . . . . . . . 'X-RAY DIFFRACTION' 3.2480 3.4512 . . 148 2868 98.00 . . . 0.2604 . 0.2086 . . . . . . . . . . 'X-RAY DIFFRACTION' 3.4512 3.7173 . . 156 2909 99.00 . . . 0.2168 . 0.1927 . . . . . . . . . . 'X-RAY DIFFRACTION' 3.7173 4.0907 . . 154 2860 99.00 . . . 0.2245 . 0.1834 . . . . . . . . . . 'X-RAY DIFFRACTION' 4.0907 4.6809 . . 153 2921 99.00 . . . 0.2059 . 0.1800 . . . . . . . . . . 'X-RAY DIFFRACTION' 4.6809 5.8910 . . 157 2905 100.00 . . . 0.2078 . 0.1895 . . . . . . . . . . 'X-RAY DIFFRACTION' 5.8910 31.2445 . . 149 2853 98.00 . . . 0.2488 . 0.2144 . . . . . . . . . . # _struct.entry_id 5MRK _struct.title 'Structural basis of Zika virus methyltransferase inhibition by sinefungin' _struct.pdbx_model_details ? _struct.pdbx_formula_weight ? _struct.pdbx_formula_weight_method ? _struct.pdbx_model_type_details ? _struct.pdbx_CASP_flag N # _struct_keywords.entry_id 5MRK _struct_keywords.text 'zika, virus, methyltransferase, sinefungin, transferase' _struct_keywords.pdbx_keywords TRANSFERASE # loop_ _struct_asym.id _struct_asym.pdbx_blank_PDB_chainid_flag _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N N 1 ? B N N 1 ? C N N 2 ? D N N 3 ? E N N 2 ? F N N 3 ? G N N 4 ? H N N 4 ? # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code A0A1B0YUR2_ZIKV _struct_ref.pdbx_db_accession A0A1B0YUR2 _struct_ref.pdbx_db_isoform ? _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code ;GGGTGETLGEKWKARLNQMSALEFYSYKKSGITEVCREEARRALKDGVATGGHAVSRGSAKLRWLVERGYLQPYGKVIDL GCGRGGWSYYAATIRKVQEVKGYTKGGPGHEEPMLVQSYGWNIVRLKSGVDVFHMAAEPCDTLLCDIGESSSSPEVEEAR TLRVLSMVGDWLEKRPGAFCIKVLCPYTSTMMETLERLQRRYGGGLVRVPLSRNSTHEMYWVSGAKSNTIKSVSTTSQLL LGRMDGPRRPVKYEEDVNLGSGTR ; _struct_ref.pdbx_align_begin 2521 # loop_ _struct_ref_seq.align_id _struct_ref_seq.ref_id _struct_ref_seq.pdbx_PDB_id_code _struct_ref_seq.pdbx_strand_id _struct_ref_seq.seq_align_beg _struct_ref_seq.pdbx_seq_align_beg_ins_code _struct_ref_seq.seq_align_end _struct_ref_seq.pdbx_seq_align_end_ins_code _struct_ref_seq.pdbx_db_accession _struct_ref_seq.db_align_beg _struct_ref_seq.pdbx_db_align_beg_ins_code _struct_ref_seq.db_align_end _struct_ref_seq.pdbx_db_align_end_ins_code _struct_ref_seq.pdbx_auth_seq_align_beg _struct_ref_seq.pdbx_auth_seq_align_end 1 1 5MRK A 2 ? 265 ? A0A1B0YUR2 2521 ? 2784 ? 1 264 2 1 5MRK B 2 ? 265 ? A0A1B0YUR2 2521 ? 2784 ? 1 264 # loop_ _struct_ref_seq_dif.align_id _struct_ref_seq_dif.pdbx_pdb_id_code _struct_ref_seq_dif.mon_id _struct_ref_seq_dif.pdbx_pdb_strand_id _struct_ref_seq_dif.seq_num _struct_ref_seq_dif.pdbx_pdb_ins_code _struct_ref_seq_dif.pdbx_seq_db_name _struct_ref_seq_dif.pdbx_seq_db_accession_code _struct_ref_seq_dif.db_mon_id _struct_ref_seq_dif.pdbx_seq_db_seq_num _struct_ref_seq_dif.details _struct_ref_seq_dif.pdbx_auth_seq_num _struct_ref_seq_dif.pdbx_ordinal 1 5MRK SER A 1 ? UNP A0A1B0YUR2 ? ? 'expression tag' 0 1 2 5MRK SER B 1 ? UNP A0A1B0YUR2 ? ? 'expression tag' 0 2 # loop_ _pdbx_struct_assembly.id _pdbx_struct_assembly.details _pdbx_struct_assembly.method_details _pdbx_struct_assembly.oligomeric_details _pdbx_struct_assembly.oligomeric_count 1 author_defined_assembly ? monomeric 1 2 author_defined_assembly ? monomeric 1 # loop_ _pdbx_struct_assembly_gen.assembly_id _pdbx_struct_assembly_gen.oper_expression _pdbx_struct_assembly_gen.asym_id_list 1 1 A,C,D,G 2 1 B,E,F,H # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type 'identity operation' _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1.0000000000 _pdbx_struct_oper_list.matrix[1][2] 0.0000000000 _pdbx_struct_oper_list.matrix[1][3] 0.0000000000 _pdbx_struct_oper_list.vector[1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][2] 1.0000000000 _pdbx_struct_oper_list.matrix[2][3] 0.0000000000 _pdbx_struct_oper_list.vector[2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][1] 0.0000000000 _pdbx_struct_oper_list.matrix[3][2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][3] 1.0000000000 _pdbx_struct_oper_list.vector[3] 0.0000000000 # loop_ _struct_conf.conf_type_id _struct_conf.id _struct_conf.pdbx_PDB_helix_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id _struct_conf.pdbx_end_PDB_ins_code _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_asym_id _struct_conf.beg_auth_seq_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_asym_id _struct_conf.end_auth_seq_id _struct_conf.pdbx_PDB_helix_class _struct_conf.details _struct_conf.pdbx_PDB_helix_length HELX_P HELX_P1 AA1 THR A 8 ? ASN A 18 ? THR A 7 ASN A 17 1 ? 11 HELX_P HELX_P2 AA2 SER A 21 ? LYS A 30 ? SER A 20 LYS A 29 1 ? 10 HELX_P HELX_P3 AA3 ARG A 38 ? GLY A 48 ? ARG A 37 GLY A 47 1 ? 11 HELX_P HELX_P4 AA4 ARG A 58 ? ARG A 69 ? ARG A 57 ARG A 68 1 ? 12 HELX_P HELX_P5 AA5 GLY A 86 ? THR A 94 ? GLY A 85 THR A 93 1 ? 9 HELX_P HELX_P6 AA6 GLY A 121 ? ASN A 123 ? GLY A 120 ASN A 122 5 ? 3 HELX_P HELX_P7 AA7 ASP A 132 ? MET A 136 ? ASP A 131 MET A 135 5 ? 5 HELX_P HELX_P8 AA8 SER A 154 ? GLU A 174 ? SER A 153 GLU A 173 1 ? 21 HELX_P HELX_P9 AA9 THR A 189 ? GLY A 204 ? THR A 188 GLY A 203 1 ? 16 HELX_P HELX_P10 AB1 ASN A 229 ? ASP A 246 ? ASN A 228 ASP A 245 1 ? 18 HELX_P HELX_P11 AB2 THR B 8 ? MET B 20 ? THR B 7 MET B 19 1 ? 13 HELX_P HELX_P12 AB3 SER B 21 ? LYS B 30 ? SER B 20 LYS B 29 1 ? 10 HELX_P HELX_P13 AB4 ARG B 58 ? ARG B 69 ? ARG B 57 ARG B 68 1 ? 12 HELX_P HELX_P14 AB5 GLY B 86 ? THR B 94 ? GLY B 85 THR B 93 1 ? 9 HELX_P HELX_P15 AB6 GLY B 121 ? ASN B 123 ? GLY B 120 ASN B 122 5 ? 3 HELX_P HELX_P16 AB7 ASP B 132 ? MET B 136 ? ASP B 131 MET B 135 5 ? 5 HELX_P HELX_P17 AB8 SER B 154 ? GLU B 174 ? SER B 153 GLU B 173 1 ? 21 HELX_P HELX_P18 AB9 THR B 189 ? GLY B 204 ? THR B 188 GLY B 203 1 ? 16 HELX_P HELX_P19 AC1 ASN B 229 ? ARG B 244 ? ASN B 228 ARG B 243 1 ? 16 # _struct_conf_type.id HELX_P _struct_conf_type.criteria ? _struct_conf_type.reference ? # _struct_conn.id disulf1 _struct_conn.conn_type_id disulf _struct_conn.pdbx_leaving_atom_flag ? _struct_conn.pdbx_PDB_id ? _struct_conn.ptnr1_label_asym_id A _struct_conn.ptnr1_label_comp_id CYS _struct_conn.ptnr1_label_seq_id 37 _struct_conn.ptnr1_label_atom_id SG _struct_conn.pdbx_ptnr1_label_alt_id ? _struct_conn.pdbx_ptnr1_PDB_ins_code ? _struct_conn.pdbx_ptnr1_standard_comp_id ? _struct_conn.ptnr1_symmetry 1_555 _struct_conn.ptnr2_label_asym_id B _struct_conn.ptnr2_label_comp_id CYS _struct_conn.ptnr2_label_seq_id 37 _struct_conn.ptnr2_label_atom_id SG _struct_conn.pdbx_ptnr2_label_alt_id ? _struct_conn.pdbx_ptnr2_PDB_ins_code ? _struct_conn.ptnr1_auth_asym_id A _struct_conn.ptnr1_auth_comp_id CYS _struct_conn.ptnr1_auth_seq_id 36 _struct_conn.ptnr2_auth_asym_id B _struct_conn.ptnr2_auth_comp_id CYS _struct_conn.ptnr2_auth_seq_id 36 _struct_conn.ptnr2_symmetry 4_555 _struct_conn.pdbx_ptnr3_label_atom_id ? _struct_conn.pdbx_ptnr3_label_seq_id ? _struct_conn.pdbx_ptnr3_label_comp_id ? _struct_conn.pdbx_ptnr3_label_asym_id ? _struct_conn.pdbx_ptnr3_label_alt_id ? _struct_conn.pdbx_ptnr3_PDB_ins_code ? _struct_conn.details ? _struct_conn.pdbx_dist_value 2.052 _struct_conn.pdbx_value_order ? _struct_conn.pdbx_role ? # _struct_conn_type.id disulf _struct_conn_type.criteria ? _struct_conn_type.reference ? # _pdbx_modification_feature.ordinal 1 _pdbx_modification_feature.label_comp_id CYS _pdbx_modification_feature.label_asym_id A _pdbx_modification_feature.label_seq_id 37 _pdbx_modification_feature.label_alt_id ? _pdbx_modification_feature.modified_residue_label_comp_id CYS _pdbx_modification_feature.modified_residue_label_asym_id B _pdbx_modification_feature.modified_residue_label_seq_id 37 _pdbx_modification_feature.modified_residue_label_alt_id ? _pdbx_modification_feature.auth_comp_id CYS _pdbx_modification_feature.auth_asym_id A _pdbx_modification_feature.auth_seq_id 36 _pdbx_modification_feature.PDB_ins_code ? _pdbx_modification_feature.symmetry 1_555 _pdbx_modification_feature.modified_residue_auth_comp_id CYS _pdbx_modification_feature.modified_residue_auth_asym_id B _pdbx_modification_feature.modified_residue_auth_seq_id 36 _pdbx_modification_feature.modified_residue_PDB_ins_code ? _pdbx_modification_feature.modified_residue_symmetry 4_555 _pdbx_modification_feature.comp_id_linking_atom SG _pdbx_modification_feature.modified_residue_id_linking_atom SG _pdbx_modification_feature.modified_residue_id . _pdbx_modification_feature.ref_pcm_id . _pdbx_modification_feature.ref_comp_id . _pdbx_modification_feature.type None _pdbx_modification_feature.category 'Disulfide bridge' # loop_ _struct_sheet.id _struct_sheet.type _struct_sheet.number_strands _struct_sheet.details AA1 ? 2 ? AA2 ? 7 ? AA3 ? 2 ? AA4 ? 7 ? # loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense AA1 1 2 ? parallel AA2 1 2 ? parallel AA2 2 3 ? parallel AA2 3 4 ? parallel AA2 4 5 ? parallel AA2 5 6 ? anti-parallel AA2 6 7 ? anti-parallel AA3 1 2 ? parallel AA4 1 2 ? parallel AA4 2 3 ? parallel AA4 3 4 ? parallel AA4 4 5 ? parallel AA4 5 6 ? anti-parallel AA4 6 7 ? anti-parallel # loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.pdbx_end_PDB_ins_code _struct_sheet_range.beg_auth_comp_id _struct_sheet_range.beg_auth_asym_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.end_auth_comp_id _struct_sheet_range.end_auth_asym_id _struct_sheet_range.end_auth_seq_id AA1 1 THR A 34 ? VAL A 36 ? THR A 33 VAL A 35 AA1 2 LYS A 253 ? GLU A 255 ? LYS A 252 GLU A 254 AA2 1 VAL A 125 ? LYS A 128 ? VAL A 124 LYS A 127 AA2 2 VAL A 98 ? TYR A 104 ? VAL A 97 TYR A 103 AA2 3 GLY A 76 ? LEU A 81 ? GLY A 75 LEU A 80 AA2 4 THR A 143 ? CYS A 146 ? THR A 142 CYS A 145 AA2 5 ALA A 179 ? VAL A 184 ? ALA A 178 VAL A 183 AA2 6 MET A 220 ? VAL A 223 ? MET A 219 VAL A 222 AA2 7 GLY A 206 ? VAL A 208 ? GLY A 205 VAL A 207 AA3 1 THR B 34 ? CYS B 37 ? THR B 33 CYS B 36 AA3 2 LYS B 253 ? GLU B 256 ? LYS B 252 GLU B 255 AA4 1 VAL B 125 ? LYS B 128 ? VAL B 124 LYS B 127 AA4 2 VAL B 98 ? TYR B 104 ? VAL B 97 TYR B 103 AA4 3 GLY B 76 ? LEU B 81 ? GLY B 75 LEU B 80 AA4 4 THR B 143 ? CYS B 146 ? THR B 142 CYS B 145 AA4 5 ALA B 179 ? VAL B 184 ? ALA B 178 VAL B 183 AA4 6 MET B 220 ? VAL B 223 ? MET B 219 VAL B 222 AA4 7 GLY B 206 ? VAL B 208 ? GLY B 205 VAL B 207 # loop_ _pdbx_struct_sheet_hbond.sheet_id _pdbx_struct_sheet_hbond.range_id_1 _pdbx_struct_sheet_hbond.range_id_2 _pdbx_struct_sheet_hbond.range_1_label_atom_id _pdbx_struct_sheet_hbond.range_1_label_comp_id _pdbx_struct_sheet_hbond.range_1_label_asym_id _pdbx_struct_sheet_hbond.range_1_label_seq_id _pdbx_struct_sheet_hbond.range_1_PDB_ins_code _pdbx_struct_sheet_hbond.range_1_auth_atom_id _pdbx_struct_sheet_hbond.range_1_auth_comp_id _pdbx_struct_sheet_hbond.range_1_auth_asym_id _pdbx_struct_sheet_hbond.range_1_auth_seq_id _pdbx_struct_sheet_hbond.range_2_label_atom_id _pdbx_struct_sheet_hbond.range_2_label_comp_id _pdbx_struct_sheet_hbond.range_2_label_asym_id _pdbx_struct_sheet_hbond.range_2_label_seq_id _pdbx_struct_sheet_hbond.range_2_PDB_ins_code _pdbx_struct_sheet_hbond.range_2_auth_atom_id _pdbx_struct_sheet_hbond.range_2_auth_comp_id _pdbx_struct_sheet_hbond.range_2_auth_asym_id _pdbx_struct_sheet_hbond.range_2_auth_seq_id AA1 1 2 N GLU A 35 ? N GLU A 34 O LYS A 253 ? O LYS A 252 AA2 1 2 O ARG A 126 ? O ARG A 125 N GLY A 103 ? N GLY A 102 AA2 2 3 O GLU A 100 ? O GLU A 99 N VAL A 78 ? N VAL A 77 AA2 3 4 N ILE A 79 ? N ILE A 78 O LEU A 145 ? O LEU A 144 AA2 4 5 N CYS A 146 ? N CYS A 145 O LYS A 183 ? O LYS A 182 AA2 5 6 N ILE A 182 ? N ILE A 181 O TRP A 222 ? O TRP A 221 AA2 6 7 O TYR A 221 ? O TYR A 220 N VAL A 208 ? N VAL A 207 AA3 1 2 N CYS B 37 ? N CYS B 36 O GLU B 255 ? O GLU B 254 AA4 1 2 O LYS B 128 ? O LYS B 127 N GLY B 103 ? N GLY B 102 AA4 2 3 O GLU B 100 ? O GLU B 99 N VAL B 78 ? N VAL B 77 AA4 3 4 N LEU B 81 ? N LEU B 80 O LEU B 145 ? O LEU B 144 AA4 4 5 N CYS B 146 ? N CYS B 145 O LYS B 183 ? O LYS B 182 AA4 5 6 N VAL B 184 ? N VAL B 183 O MET B 220 ? O MET B 219 AA4 6 7 O VAL B 223 ? O VAL B 222 N GLY B 206 ? N GLY B 205 # loop_ _struct_site.id _struct_site.pdbx_evidence_code _struct_site.pdbx_auth_asym_id _struct_site.pdbx_auth_comp_id _struct_site.pdbx_auth_seq_id _struct_site.pdbx_auth_ins_code _struct_site.pdbx_num_residues _struct_site.details AC1 Software A SFG 301 ? 21 'binding site for residue SFG A 301' AC2 Software A CL 302 ? 2 'binding site for residue CL A 302' AC3 Software B SFG 301 ? 20 'binding site for residue SFG B 301' AC4 Software B CL 302 ? 1 'binding site for residue CL B 302' # loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.pdbx_num_res _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.label_seq_id _struct_site_gen.pdbx_auth_ins_code _struct_site_gen.auth_comp_id _struct_site_gen.auth_asym_id _struct_site_gen.auth_seq_id _struct_site_gen.label_atom_id _struct_site_gen.label_alt_id _struct_site_gen.symmetry _struct_site_gen.details 1 AC1 21 SER A 57 ? SER A 56 . ? 1_555 ? 2 AC1 21 GLY A 59 ? GLY A 58 . ? 1_555 ? 3 AC1 21 GLY A 82 ? GLY A 81 . ? 1_555 ? 4 AC1 21 CYS A 83 ? CYS A 82 . ? 1_555 ? 5 AC1 21 GLY A 84 ? GLY A 83 . ? 1_555 ? 6 AC1 21 GLY A 87 ? GLY A 86 . ? 1_555 ? 7 AC1 21 TRP A 88 ? TRP A 87 . ? 1_555 ? 8 AC1 21 THR A 105 ? THR A 104 . ? 1_555 ? 9 AC1 21 LYS A 106 ? LYS A 105 . ? 1_555 ? 10 AC1 21 HIS A 111 ? HIS A 110 . ? 1_555 ? 11 AC1 21 GLU A 112 ? GLU A 111 . ? 1_555 ? 12 AC1 21 VAL A 131 ? VAL A 130 . ? 1_555 ? 13 AC1 21 ASP A 132 ? ASP A 131 . ? 1_555 ? 14 AC1 21 VAL A 133 ? VAL A 132 . ? 1_555 ? 15 AC1 21 PHE A 134 ? PHE A 133 . ? 1_555 ? 16 AC1 21 ASP A 147 ? ASP A 146 . ? 1_555 ? 17 AC1 21 CL D . ? CL A 302 . ? 1_555 ? 18 AC1 21 HOH G . ? HOH A 405 . ? 1_555 ? 19 AC1 21 HOH G . ? HOH A 453 . ? 1_555 ? 20 AC1 21 HOH G . ? HOH A 494 . ? 1_555 ? 21 AC1 21 HOH G . ? HOH A 508 . ? 1_555 ? 22 AC2 2 GLY A 149 ? GLY A 148 . ? 1_555 ? 23 AC2 2 SFG C . ? SFG A 301 . ? 1_555 ? 24 AC3 20 SER B 57 ? SER B 56 . ? 1_555 ? 25 AC3 20 GLY B 59 ? GLY B 58 . ? 1_555 ? 26 AC3 20 GLY B 82 ? GLY B 81 . ? 1_555 ? 27 AC3 20 CYS B 83 ? CYS B 82 . ? 1_555 ? 28 AC3 20 GLY B 84 ? GLY B 83 . ? 1_555 ? 29 AC3 20 GLY B 87 ? GLY B 86 . ? 1_555 ? 30 AC3 20 TRP B 88 ? TRP B 87 . ? 1_555 ? 31 AC3 20 THR B 105 ? THR B 104 . ? 1_555 ? 32 AC3 20 LYS B 106 ? LYS B 105 . ? 1_555 ? 33 AC3 20 HIS B 111 ? HIS B 110 . ? 1_555 ? 34 AC3 20 GLU B 112 ? GLU B 111 . ? 1_555 ? 35 AC3 20 VAL B 131 ? VAL B 130 . ? 1_555 ? 36 AC3 20 ASP B 132 ? ASP B 131 . ? 1_555 ? 37 AC3 20 VAL B 133 ? VAL B 132 . ? 1_555 ? 38 AC3 20 PHE B 134 ? PHE B 133 . ? 1_555 ? 39 AC3 20 ASP B 147 ? ASP B 146 . ? 1_555 ? 40 AC3 20 HOH H . ? HOH B 409 . ? 1_555 ? 41 AC3 20 HOH H . ? HOH B 425 . ? 1_555 ? 42 AC3 20 HOH H . ? HOH B 435 . ? 1_555 ? 43 AC3 20 HOH H . ? HOH B 474 . ? 1_555 ? 44 AC4 1 GLY B 149 ? GLY B 148 . ? 1_555 ? # _pdbx_entry_details.entry_id 5MRK _pdbx_entry_details.compound_details ? _pdbx_entry_details.source_details ? _pdbx_entry_details.nonpolymer_details ? _pdbx_entry_details.sequence_details ? _pdbx_entry_details.has_ligand_of_interest ? _pdbx_entry_details.has_protein_modification Y # loop_ _pdbx_validate_close_contact.id _pdbx_validate_close_contact.PDB_model_num _pdbx_validate_close_contact.auth_atom_id_1 _pdbx_validate_close_contact.auth_asym_id_1 _pdbx_validate_close_contact.auth_comp_id_1 _pdbx_validate_close_contact.auth_seq_id_1 _pdbx_validate_close_contact.PDB_ins_code_1 _pdbx_validate_close_contact.label_alt_id_1 _pdbx_validate_close_contact.auth_atom_id_2 _pdbx_validate_close_contact.auth_asym_id_2 _pdbx_validate_close_contact.auth_comp_id_2 _pdbx_validate_close_contact.auth_seq_id_2 _pdbx_validate_close_contact.PDB_ins_code_2 _pdbx_validate_close_contact.label_alt_id_2 _pdbx_validate_close_contact.dist 1 1 HH B TYR 74 ? ? O B HOH 405 ? ? 1.52 2 1 HH A TYR 89 ? ? O A MET 114 ? ? 1.53 3 1 HE21 B GLN 72 ? ? O B HOH 410 ? ? 1.58 4 1 HH A TYR 90 ? ? O A HOH 406 ? ? 1.59 5 1 O B SER 237 ? ? O B HOH 401 ? ? 1.72 6 1 O B HOH 513 ? ? O B HOH 521 ? ? 2.00 7 1 O A HOH 520 ? ? O A HOH 583 ? ? 2.03 8 1 O A HOH 557 ? ? O A HOH 568 ? ? 2.07 9 1 O A ASP 46 ? ? O A HOH 401 ? ? 2.12 10 1 NZ B LYS 29 ? ? OE2 B GLU 34 ? ? 2.13 11 1 O A HOH 542 ? ? O A HOH 571 ? ? 2.13 12 1 O A HOH 592 ? ? O A HOH 593 ? ? 2.15 13 1 O A HOH 560 ? ? O A HOH 588 ? ? 2.16 14 1 O A VAL 257 ? ? O A HOH 402 ? ? 2.18 15 1 O A HOH 508 ? ? O A HOH 557 ? ? 2.19 16 1 O A HOH 462 ? ? O A HOH 524 ? ? 2.19 17 1 O A HOH 492 ? ? O A HOH 553 ? ? 2.19 18 1 O B HOH 436 ? ? O B HOH 518 ? ? 2.19 19 1 NZ B LYS 11 ? ? O B HOH 402 ? ? 2.19 # _pdbx_validate_symm_contact.id 1 _pdbx_validate_symm_contact.PDB_model_num 1 _pdbx_validate_symm_contact.auth_atom_id_1 O _pdbx_validate_symm_contact.auth_asym_id_1 A _pdbx_validate_symm_contact.auth_comp_id_1 HOH _pdbx_validate_symm_contact.auth_seq_id_1 562 _pdbx_validate_symm_contact.PDB_ins_code_1 ? _pdbx_validate_symm_contact.label_alt_id_1 ? _pdbx_validate_symm_contact.site_symmetry_1 1_555 _pdbx_validate_symm_contact.auth_atom_id_2 O _pdbx_validate_symm_contact.auth_asym_id_2 A _pdbx_validate_symm_contact.auth_comp_id_2 HOH _pdbx_validate_symm_contact.auth_seq_id_2 572 _pdbx_validate_symm_contact.PDB_ins_code_2 ? _pdbx_validate_symm_contact.label_alt_id_2 ? _pdbx_validate_symm_contact.site_symmetry_2 4_555 _pdbx_validate_symm_contact.dist 2.10 # loop_ _pdbx_validate_torsion.id _pdbx_validate_torsion.PDB_model_num _pdbx_validate_torsion.auth_comp_id _pdbx_validate_torsion.auth_asym_id _pdbx_validate_torsion.auth_seq_id _pdbx_validate_torsion.PDB_ins_code _pdbx_validate_torsion.label_alt_id _pdbx_validate_torsion.phi _pdbx_validate_torsion.psi 1 1 GLN A 117 ? ? -113.96 51.54 2 1 ALA B 54 ? ? 176.58 157.99 3 1 GLN B 117 ? ? -107.52 59.53 # _pdbx_validate_peptide_omega.id 1 _pdbx_validate_peptide_omega.PDB_model_num 1 _pdbx_validate_peptide_omega.auth_comp_id_1 ALA _pdbx_validate_peptide_omega.auth_asym_id_1 B _pdbx_validate_peptide_omega.auth_seq_id_1 54 _pdbx_validate_peptide_omega.PDB_ins_code_1 ? _pdbx_validate_peptide_omega.label_alt_id_1 ? _pdbx_validate_peptide_omega.auth_comp_id_2 VAL _pdbx_validate_peptide_omega.auth_asym_id_2 B _pdbx_validate_peptide_omega.auth_seq_id_2 55 _pdbx_validate_peptide_omega.PDB_ins_code_2 ? _pdbx_validate_peptide_omega.label_alt_id_2 ? _pdbx_validate_peptide_omega.omega 136.33 # loop_ _pdbx_distant_solvent_atoms.id _pdbx_distant_solvent_atoms.PDB_model_num _pdbx_distant_solvent_atoms.auth_atom_id _pdbx_distant_solvent_atoms.label_alt_id _pdbx_distant_solvent_atoms.auth_asym_id _pdbx_distant_solvent_atoms.auth_comp_id _pdbx_distant_solvent_atoms.auth_seq_id _pdbx_distant_solvent_atoms.PDB_ins_code _pdbx_distant_solvent_atoms.neighbor_macromolecule_distance _pdbx_distant_solvent_atoms.neighbor_ligand_distance 1 1 O ? A HOH 592 ? 7.27 . 2 1 O ? A HOH 593 ? 7.75 . 3 1 O ? A HOH 594 ? 8.87 . 4 1 O ? A HOH 595 ? 9.01 . # loop_ _pdbx_unobs_or_zero_occ_residues.id _pdbx_unobs_or_zero_occ_residues.PDB_model_num _pdbx_unobs_or_zero_occ_residues.polymer_flag _pdbx_unobs_or_zero_occ_residues.occupancy_flag _pdbx_unobs_or_zero_occ_residues.auth_asym_id _pdbx_unobs_or_zero_occ_residues.auth_comp_id _pdbx_unobs_or_zero_occ_residues.auth_seq_id _pdbx_unobs_or_zero_occ_residues.PDB_ins_code _pdbx_unobs_or_zero_occ_residues.label_asym_id _pdbx_unobs_or_zero_occ_residues.label_comp_id _pdbx_unobs_or_zero_occ_residues.label_seq_id 1 1 Y 1 A SER 0 ? A SER 1 2 1 Y 1 A GLY 1 ? A GLY 2 3 1 Y 1 A GLY 2 ? A GLY 3 4 1 Y 1 A GLY 3 ? A GLY 4 5 1 Y 1 A THR 4 ? A THR 5 6 1 Y 1 B SER 0 ? B SER 1 7 1 Y 1 B GLY 1 ? B GLY 2 8 1 Y 1 B GLY 2 ? B GLY 3 9 1 Y 1 B GLY 3 ? B GLY 4 10 1 Y 1 B THR 4 ? B THR 5 11 1 Y 1 B GLU 38 ? B GLU 39 12 1 Y 1 B GLU 39 ? B GLU 40 13 1 Y 1 B ALA 40 ? B ALA 41 14 1 Y 1 B ARG 41 ? B ARG 42 15 1 Y 1 B ARG 42 ? B ARG 43 16 1 Y 1 B ALA 43 ? B ALA 44 17 1 Y 1 B LEU 44 ? B LEU 45 18 1 Y 1 B LYS 45 ? B LYS 46 19 1 Y 1 B ASP 46 ? B ASP 47 20 1 Y 1 B GLY 47 ? B GLY 48 21 1 Y 1 B VAL 48 ? B VAL 49 22 1 Y 1 B ALA 49 ? B ALA 50 23 1 Y 1 B THR 50 ? B THR 51 24 1 Y 1 B GLY 51 ? B GLY 52 25 1 Y 1 B GLY 52 ? B GLY 53 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_ordinal ALA N N N N 1 ALA CA C N S 2 ALA C C N N 3 ALA O O N N 4 ALA CB C N N 5 ALA OXT O N N 6 ALA H H N N 7 ALA H2 H N N 8 ALA HA H N N 9 ALA HB1 H N N 10 ALA HB2 H N N 11 ALA HB3 H N N 12 ALA HXT H N N 13 ARG N N N N 14 ARG CA C N S 15 ARG C C N N 16 ARG O O N N 17 ARG CB C N N 18 ARG CG C N N 19 ARG CD C N N 20 ARG NE N N N 21 ARG CZ C N N 22 ARG NH1 N N N 23 ARG NH2 N N N 24 ARG OXT O N N 25 ARG H H N N 26 ARG H2 H N N 27 ARG HA H N N 28 ARG HB2 H N N 29 ARG HB3 H N N 30 ARG HG2 H N N 31 ARG HG3 H N N 32 ARG HD2 H N N 33 ARG HD3 H N N 34 ARG HE H N N 35 ARG HH11 H N N 36 ARG HH12 H N N 37 ARG HH21 H N N 38 ARG HH22 H N N 39 ARG HXT H N N 40 ASN N N N N 41 ASN CA C N S 42 ASN C C N N 43 ASN O O N N 44 ASN CB C N N 45 ASN CG C N N 46 ASN OD1 O N N 47 ASN ND2 N N N 48 ASN OXT O N N 49 ASN H H N N 50 ASN H2 H N N 51 ASN HA H N N 52 ASN HB2 H N N 53 ASN HB3 H N N 54 ASN HD21 H N N 55 ASN HD22 H N N 56 ASN HXT H N N 57 ASP N N N N 58 ASP CA C N S 59 ASP C C N N 60 ASP O O N N 61 ASP CB C N N 62 ASP CG C N N 63 ASP OD1 O N N 64 ASP OD2 O N N 65 ASP OXT O N N 66 ASP H H N N 67 ASP H2 H N N 68 ASP HA H N N 69 ASP HB2 H N N 70 ASP HB3 H N N 71 ASP HD2 H N N 72 ASP HXT H N N 73 CL CL CL N N 74 CYS N N N N 75 CYS CA C N R 76 CYS C C N N 77 CYS O O N N 78 CYS CB C N N 79 CYS SG S N N 80 CYS OXT O N N 81 CYS H H N N 82 CYS H2 H N N 83 CYS HA H N N 84 CYS HB2 H N N 85 CYS HB3 H N N 86 CYS HG H N N 87 CYS HXT H N N 88 GLN N N N N 89 GLN CA C N S 90 GLN C C N N 91 GLN O O N N 92 GLN CB C N N 93 GLN CG C N N 94 GLN CD C N N 95 GLN OE1 O N N 96 GLN NE2 N N N 97 GLN OXT O N N 98 GLN H H N N 99 GLN H2 H N N 100 GLN HA H N N 101 GLN HB2 H N N 102 GLN HB3 H N N 103 GLN HG2 H N N 104 GLN HG3 H N N 105 GLN HE21 H N N 106 GLN HE22 H N N 107 GLN HXT H N N 108 GLU N N N N 109 GLU CA C N S 110 GLU C C N N 111 GLU O O N N 112 GLU CB C N N 113 GLU CG C N N 114 GLU CD C N N 115 GLU OE1 O N N 116 GLU OE2 O N N 117 GLU OXT O N N 118 GLU H H N N 119 GLU H2 H N N 120 GLU HA H N N 121 GLU HB2 H N N 122 GLU HB3 H N N 123 GLU HG2 H N N 124 GLU HG3 H N N 125 GLU HE2 H N N 126 GLU HXT H N N 127 GLY N N N N 128 GLY CA C N N 129 GLY C C N N 130 GLY O O N N 131 GLY OXT O N N 132 GLY H H N N 133 GLY H2 H N N 134 GLY HA2 H N N 135 GLY HA3 H N N 136 GLY HXT H N N 137 HIS N N N N 138 HIS CA C N S 139 HIS C C N N 140 HIS O O N N 141 HIS CB C N N 142 HIS CG C Y N 143 HIS ND1 N Y N 144 HIS CD2 C Y N 145 HIS CE1 C Y N 146 HIS NE2 N Y N 147 HIS OXT O N N 148 HIS H H N N 149 HIS H2 H N N 150 HIS HA H N N 151 HIS HB2 H N N 152 HIS HB3 H N N 153 HIS HD1 H N N 154 HIS HD2 H N N 155 HIS HE1 H N N 156 HIS HE2 H N N 157 HIS HXT H N N 158 HOH O O N N 159 HOH H1 H N N 160 HOH H2 H N N 161 ILE N N N N 162 ILE CA C N S 163 ILE C C N N 164 ILE O O N N 165 ILE CB C N S 166 ILE CG1 C N N 167 ILE CG2 C N N 168 ILE CD1 C N N 169 ILE OXT O N N 170 ILE H H N N 171 ILE H2 H N N 172 ILE HA H N N 173 ILE HB H N N 174 ILE HG12 H N N 175 ILE HG13 H N N 176 ILE HG21 H N N 177 ILE HG22 H N N 178 ILE HG23 H N N 179 ILE HD11 H N N 180 ILE HD12 H N N 181 ILE HD13 H N N 182 ILE HXT H N N 183 LEU N N N N 184 LEU CA C N S 185 LEU C C N N 186 LEU O O N N 187 LEU CB C N N 188 LEU CG C N N 189 LEU CD1 C N N 190 LEU CD2 C N N 191 LEU OXT O N N 192 LEU H H N N 193 LEU H2 H N N 194 LEU HA H N N 195 LEU HB2 H N N 196 LEU HB3 H N N 197 LEU HG H N N 198 LEU HD11 H N N 199 LEU HD12 H N N 200 LEU HD13 H N N 201 LEU HD21 H N N 202 LEU HD22 H N N 203 LEU HD23 H N N 204 LEU HXT H N N 205 LYS N N N N 206 LYS CA C N S 207 LYS C C N N 208 LYS O O N N 209 LYS CB C N N 210 LYS CG C N N 211 LYS CD C N N 212 LYS CE C N N 213 LYS NZ N N N 214 LYS OXT O N N 215 LYS H H N N 216 LYS H2 H N N 217 LYS HA H N N 218 LYS HB2 H N N 219 LYS HB3 H N N 220 LYS HG2 H N N 221 LYS HG3 H N N 222 LYS HD2 H N N 223 LYS HD3 H N N 224 LYS HE2 H N N 225 LYS HE3 H N N 226 LYS HZ1 H N N 227 LYS HZ2 H N N 228 LYS HZ3 H N N 229 LYS HXT H N N 230 MET N N N N 231 MET CA C N S 232 MET C C N N 233 MET O O N N 234 MET CB C N N 235 MET CG C N N 236 MET SD S N N 237 MET CE C N N 238 MET OXT O N N 239 MET H H N N 240 MET H2 H N N 241 MET HA H N N 242 MET HB2 H N N 243 MET HB3 H N N 244 MET HG2 H N N 245 MET HG3 H N N 246 MET HE1 H N N 247 MET HE2 H N N 248 MET HE3 H N N 249 MET HXT H N N 250 PHE N N N N 251 PHE CA C N S 252 PHE C C N N 253 PHE O O N N 254 PHE CB C N N 255 PHE CG C Y N 256 PHE CD1 C Y N 257 PHE CD2 C Y N 258 PHE CE1 C Y N 259 PHE CE2 C Y N 260 PHE CZ C Y N 261 PHE OXT O N N 262 PHE H H N N 263 PHE H2 H N N 264 PHE HA H N N 265 PHE HB2 H N N 266 PHE HB3 H N N 267 PHE HD1 H N N 268 PHE HD2 H N N 269 PHE HE1 H N N 270 PHE HE2 H N N 271 PHE HZ H N N 272 PHE HXT H N N 273 PRO N N N N 274 PRO CA C N S 275 PRO C C N N 276 PRO O O N N 277 PRO CB C N N 278 PRO CG C N N 279 PRO CD C N N 280 PRO OXT O N N 281 PRO H H N N 282 PRO HA H N N 283 PRO HB2 H N N 284 PRO HB3 H N N 285 PRO HG2 H N N 286 PRO HG3 H N N 287 PRO HD2 H N N 288 PRO HD3 H N N 289 PRO HXT H N N 290 SER N N N N 291 SER CA C N S 292 SER C C N N 293 SER O O N N 294 SER CB C N N 295 SER OG O N N 296 SER OXT O N N 297 SER H H N N 298 SER H2 H N N 299 SER HA H N N 300 SER HB2 H N N 301 SER HB3 H N N 302 SER HG H N N 303 SER HXT H N N 304 SFG N N N N 305 SFG CA C N S 306 SFG C C N N 307 SFG O O N N 308 SFG OXT O N N 309 SFG CB C N N 310 SFG CG C N N 311 SFG CD C N S 312 SFG NE N N N 313 SFG "C5'" C N N 314 SFG "C4'" C N R 315 SFG "O4'" O N N 316 SFG "C3'" C N S 317 SFG "O3'" O N N 318 SFG "C2'" C N R 319 SFG "O2'" O N N 320 SFG "C1'" C N R 321 SFG N9 N Y N 322 SFG C8 C Y N 323 SFG N7 N Y N 324 SFG C5 C Y N 325 SFG C6 C Y N 326 SFG N6 N N N 327 SFG N1 N Y N 328 SFG C2 C Y N 329 SFG N3 N Y N 330 SFG C4 C Y N 331 SFG HN1 H N N 332 SFG HN2 H N N 333 SFG HA H N N 334 SFG HXT H N N 335 SFG HB1 H N N 336 SFG HB2 H N N 337 SFG HG1 H N N 338 SFG HG2 H N N 339 SFG HD H N N 340 SFG HNE1 H N N 341 SFG HNE2 H N N 342 SFG "H5'1" H N N 343 SFG "H5'2" H N N 344 SFG "H4'" H N N 345 SFG "H3'" H N N 346 SFG "HO3'" H N N 347 SFG "H2'" H N N 348 SFG "HO2'" H N N 349 SFG "H1'" H N N 350 SFG H8 H N N 351 SFG HN61 H N N 352 SFG HN62 H N N 353 SFG H2 H N N 354 THR N N N N 355 THR CA C N S 356 THR C C N N 357 THR O O N N 358 THR CB C N R 359 THR OG1 O N N 360 THR CG2 C N N 361 THR OXT O N N 362 THR H H N N 363 THR H2 H N N 364 THR HA H N N 365 THR HB H N N 366 THR HG1 H N N 367 THR HG21 H N N 368 THR HG22 H N N 369 THR HG23 H N N 370 THR HXT H N N 371 TRP N N N N 372 TRP CA C N S 373 TRP C C N N 374 TRP O O N N 375 TRP CB C N N 376 TRP CG C Y N 377 TRP CD1 C Y N 378 TRP CD2 C Y N 379 TRP NE1 N Y N 380 TRP CE2 C Y N 381 TRP CE3 C Y N 382 TRP CZ2 C Y N 383 TRP CZ3 C Y N 384 TRP CH2 C Y N 385 TRP OXT O N N 386 TRP H H N N 387 TRP H2 H N N 388 TRP HA H N N 389 TRP HB2 H N N 390 TRP HB3 H N N 391 TRP HD1 H N N 392 TRP HE1 H N N 393 TRP HE3 H N N 394 TRP HZ2 H N N 395 TRP HZ3 H N N 396 TRP HH2 H N N 397 TRP HXT H N N 398 TYR N N N N 399 TYR CA C N S 400 TYR C C N N 401 TYR O O N N 402 TYR CB C N N 403 TYR CG C Y N 404 TYR CD1 C Y N 405 TYR CD2 C Y N 406 TYR CE1 C Y N 407 TYR CE2 C Y N 408 TYR CZ C Y N 409 TYR OH O N N 410 TYR OXT O N N 411 TYR H H N N 412 TYR H2 H N N 413 TYR HA H N N 414 TYR HB2 H N N 415 TYR HB3 H N N 416 TYR HD1 H N N 417 TYR HD2 H N N 418 TYR HE1 H N N 419 TYR HE2 H N N 420 TYR HH H N N 421 TYR HXT H N N 422 VAL N N N N 423 VAL CA C N S 424 VAL C C N N 425 VAL O O N N 426 VAL CB C N N 427 VAL CG1 C N N 428 VAL CG2 C N N 429 VAL OXT O N N 430 VAL H H N N 431 VAL H2 H N N 432 VAL HA H N N 433 VAL HB H N N 434 VAL HG11 H N N 435 VAL HG12 H N N 436 VAL HG13 H N N 437 VAL HG21 H N N 438 VAL HG22 H N N 439 VAL HG23 H N N 440 VAL HXT H N N 441 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ALA N CA sing N N 1 ALA N H sing N N 2 ALA N H2 sing N N 3 ALA CA C sing N N 4 ALA CA CB sing N N 5 ALA CA HA sing N N 6 ALA C O doub N N 7 ALA C OXT sing N N 8 ALA CB HB1 sing N N 9 ALA CB HB2 sing N N 10 ALA CB HB3 sing N N 11 ALA OXT HXT sing N N 12 ARG N CA sing N N 13 ARG N H sing N N 14 ARG N H2 sing N N 15 ARG CA C sing N N 16 ARG CA CB sing N N 17 ARG CA HA sing N N 18 ARG C O doub N N 19 ARG C OXT sing N N 20 ARG CB CG sing N N 21 ARG CB HB2 sing N N 22 ARG CB HB3 sing N N 23 ARG CG CD sing N N 24 ARG CG HG2 sing N N 25 ARG CG HG3 sing N N 26 ARG CD NE sing N N 27 ARG CD HD2 sing N N 28 ARG CD HD3 sing N N 29 ARG NE CZ sing N N 30 ARG NE HE sing N N 31 ARG CZ NH1 sing N N 32 ARG CZ NH2 doub N N 33 ARG NH1 HH11 sing N N 34 ARG NH1 HH12 sing N N 35 ARG NH2 HH21 sing N N 36 ARG NH2 HH22 sing N N 37 ARG OXT HXT sing N N 38 ASN N CA sing N N 39 ASN N H sing N N 40 ASN N H2 sing N N 41 ASN CA C sing N N 42 ASN CA CB sing N N 43 ASN CA HA sing N N 44 ASN C O doub N N 45 ASN C OXT sing N N 46 ASN CB CG sing N N 47 ASN CB HB2 sing N N 48 ASN CB HB3 sing N N 49 ASN CG OD1 doub N N 50 ASN CG ND2 sing N N 51 ASN ND2 HD21 sing N N 52 ASN ND2 HD22 sing N N 53 ASN OXT HXT sing N N 54 ASP N CA sing N N 55 ASP N H sing N N 56 ASP N H2 sing N N 57 ASP CA C sing N N 58 ASP CA CB sing N N 59 ASP CA HA sing N N 60 ASP C O doub N N 61 ASP C OXT sing N N 62 ASP CB CG sing N N 63 ASP CB HB2 sing N N 64 ASP CB HB3 sing N N 65 ASP CG OD1 doub N N 66 ASP CG OD2 sing N N 67 ASP OD2 HD2 sing N N 68 ASP OXT HXT sing N N 69 CYS N CA sing N N 70 CYS N H sing N N 71 CYS N H2 sing N N 72 CYS CA C sing N N 73 CYS CA CB sing N N 74 CYS CA HA sing N N 75 CYS C O doub N N 76 CYS C OXT sing N N 77 CYS CB SG sing N N 78 CYS CB HB2 sing N N 79 CYS CB HB3 sing N N 80 CYS SG HG sing N N 81 CYS OXT HXT sing N N 82 GLN N CA sing N N 83 GLN N H sing N N 84 GLN N H2 sing N N 85 GLN CA C sing N N 86 GLN CA CB sing N N 87 GLN CA HA sing N N 88 GLN C O doub N N 89 GLN C OXT sing N N 90 GLN CB CG sing N N 91 GLN CB HB2 sing N N 92 GLN CB HB3 sing N N 93 GLN CG CD sing N N 94 GLN CG HG2 sing N N 95 GLN CG HG3 sing N N 96 GLN CD OE1 doub N N 97 GLN CD NE2 sing N N 98 GLN NE2 HE21 sing N N 99 GLN NE2 HE22 sing N N 100 GLN OXT HXT sing N N 101 GLU N CA sing N N 102 GLU N H sing N N 103 GLU N H2 sing N N 104 GLU CA C sing N N 105 GLU CA CB sing N N 106 GLU CA HA sing N N 107 GLU C O doub N N 108 GLU C OXT sing N N 109 GLU CB CG sing N N 110 GLU CB HB2 sing N N 111 GLU CB HB3 sing N N 112 GLU CG CD sing N N 113 GLU CG HG2 sing N N 114 GLU CG HG3 sing N N 115 GLU CD OE1 doub N N 116 GLU CD OE2 sing N N 117 GLU OE2 HE2 sing N N 118 GLU OXT HXT sing N N 119 GLY N CA sing N N 120 GLY N H sing N N 121 GLY N H2 sing N N 122 GLY CA C sing N N 123 GLY CA HA2 sing N N 124 GLY CA HA3 sing N N 125 GLY C O doub N N 126 GLY C OXT sing N N 127 GLY OXT HXT sing N N 128 HIS N CA sing N N 129 HIS N H sing N N 130 HIS N H2 sing N N 131 HIS CA C sing N N 132 HIS CA CB sing N N 133 HIS CA HA sing N N 134 HIS C O doub N N 135 HIS C OXT sing N N 136 HIS CB CG sing N N 137 HIS CB HB2 sing N N 138 HIS CB HB3 sing N N 139 HIS CG ND1 sing Y N 140 HIS CG CD2 doub Y N 141 HIS ND1 CE1 doub Y N 142 HIS ND1 HD1 sing N N 143 HIS CD2 NE2 sing Y N 144 HIS CD2 HD2 sing N N 145 HIS CE1 NE2 sing Y N 146 HIS CE1 HE1 sing N N 147 HIS NE2 HE2 sing N N 148 HIS OXT HXT sing N N 149 HOH O H1 sing N N 150 HOH O H2 sing N N 151 ILE N CA sing N N 152 ILE N H sing N N 153 ILE N H2 sing N N 154 ILE CA C sing N N 155 ILE CA CB sing N N 156 ILE CA HA sing N N 157 ILE C O doub N N 158 ILE C OXT sing N N 159 ILE CB CG1 sing N N 160 ILE CB CG2 sing N N 161 ILE CB HB sing N N 162 ILE CG1 CD1 sing N N 163 ILE CG1 HG12 sing N N 164 ILE CG1 HG13 sing N N 165 ILE CG2 HG21 sing N N 166 ILE CG2 HG22 sing N N 167 ILE CG2 HG23 sing N N 168 ILE CD1 HD11 sing N N 169 ILE CD1 HD12 sing N N 170 ILE CD1 HD13 sing N N 171 ILE OXT HXT sing N N 172 LEU N CA sing N N 173 LEU N H sing N N 174 LEU N H2 sing N N 175 LEU CA C sing N N 176 LEU CA CB sing N N 177 LEU CA HA sing N N 178 LEU C O doub N N 179 LEU C OXT sing N N 180 LEU CB CG sing N N 181 LEU CB HB2 sing N N 182 LEU CB HB3 sing N N 183 LEU CG CD1 sing N N 184 LEU CG CD2 sing N N 185 LEU CG HG sing N N 186 LEU CD1 HD11 sing N N 187 LEU CD1 HD12 sing N N 188 LEU CD1 HD13 sing N N 189 LEU CD2 HD21 sing N N 190 LEU CD2 HD22 sing N N 191 LEU CD2 HD23 sing N N 192 LEU OXT HXT sing N N 193 LYS N CA sing N N 194 LYS N H sing N N 195 LYS N H2 sing N N 196 LYS CA C sing N N 197 LYS CA CB sing N N 198 LYS CA HA sing N N 199 LYS C O doub N N 200 LYS C OXT sing N N 201 LYS CB CG sing N N 202 LYS CB HB2 sing N N 203 LYS CB HB3 sing N N 204 LYS CG CD sing N N 205 LYS CG HG2 sing N N 206 LYS CG HG3 sing N N 207 LYS CD CE sing N N 208 LYS CD HD2 sing N N 209 LYS CD HD3 sing N N 210 LYS CE NZ sing N N 211 LYS CE HE2 sing N N 212 LYS CE HE3 sing N N 213 LYS NZ HZ1 sing N N 214 LYS NZ HZ2 sing N N 215 LYS NZ HZ3 sing N N 216 LYS OXT HXT sing N N 217 MET N CA sing N N 218 MET N H sing N N 219 MET N H2 sing N N 220 MET CA C sing N N 221 MET CA CB sing N N 222 MET CA HA sing N N 223 MET C O doub N N 224 MET C OXT sing N N 225 MET CB CG sing N N 226 MET CB HB2 sing N N 227 MET CB HB3 sing N N 228 MET CG SD sing N N 229 MET CG HG2 sing N N 230 MET CG HG3 sing N N 231 MET SD CE sing N N 232 MET CE HE1 sing N N 233 MET CE HE2 sing N N 234 MET CE HE3 sing N N 235 MET OXT HXT sing N N 236 PHE N CA sing N N 237 PHE N H sing N N 238 PHE N H2 sing N N 239 PHE CA C sing N N 240 PHE CA CB sing N N 241 PHE CA HA sing N N 242 PHE C O doub N N 243 PHE C OXT sing N N 244 PHE CB CG sing N N 245 PHE CB HB2 sing N N 246 PHE CB HB3 sing N N 247 PHE CG CD1 doub Y N 248 PHE CG CD2 sing Y N 249 PHE CD1 CE1 sing Y N 250 PHE CD1 HD1 sing N N 251 PHE CD2 CE2 doub Y N 252 PHE CD2 HD2 sing N N 253 PHE CE1 CZ doub Y N 254 PHE CE1 HE1 sing N N 255 PHE CE2 CZ sing Y N 256 PHE CE2 HE2 sing N N 257 PHE CZ HZ sing N N 258 PHE OXT HXT sing N N 259 PRO N CA sing N N 260 PRO N CD sing N N 261 PRO N H sing N N 262 PRO CA C sing N N 263 PRO CA CB sing N N 264 PRO CA HA sing N N 265 PRO C O doub N N 266 PRO C OXT sing N N 267 PRO CB CG sing N N 268 PRO CB HB2 sing N N 269 PRO CB HB3 sing N N 270 PRO CG CD sing N N 271 PRO CG HG2 sing N N 272 PRO CG HG3 sing N N 273 PRO CD HD2 sing N N 274 PRO CD HD3 sing N N 275 PRO OXT HXT sing N N 276 SER N CA sing N N 277 SER N H sing N N 278 SER N H2 sing N N 279 SER CA C sing N N 280 SER CA CB sing N N 281 SER CA HA sing N N 282 SER C O doub N N 283 SER C OXT sing N N 284 SER CB OG sing N N 285 SER CB HB2 sing N N 286 SER CB HB3 sing N N 287 SER OG HG sing N N 288 SER OXT HXT sing N N 289 SFG N CA sing N N 290 SFG N HN1 sing N N 291 SFG N HN2 sing N N 292 SFG CA C sing N N 293 SFG CA CB sing N N 294 SFG CA HA sing N N 295 SFG C O doub N N 296 SFG C OXT sing N N 297 SFG OXT HXT sing N N 298 SFG CB CG sing N N 299 SFG CB HB1 sing N N 300 SFG CB HB2 sing N N 301 SFG CG CD sing N N 302 SFG CG HG1 sing N N 303 SFG CG HG2 sing N N 304 SFG CD NE sing N N 305 SFG CD "C5'" sing N N 306 SFG CD HD sing N N 307 SFG NE HNE1 sing N N 308 SFG NE HNE2 sing N N 309 SFG "C5'" "C4'" sing N N 310 SFG "C5'" "H5'1" sing N N 311 SFG "C5'" "H5'2" sing N N 312 SFG "C4'" "O4'" sing N N 313 SFG "C4'" "C3'" sing N N 314 SFG "C4'" "H4'" sing N N 315 SFG "O4'" "C1'" sing N N 316 SFG "C3'" "O3'" sing N N 317 SFG "C3'" "C2'" sing N N 318 SFG "C3'" "H3'" sing N N 319 SFG "O3'" "HO3'" sing N N 320 SFG "C2'" "O2'" sing N N 321 SFG "C2'" "C1'" sing N N 322 SFG "C2'" "H2'" sing N N 323 SFG "O2'" "HO2'" sing N N 324 SFG "C1'" N9 sing N N 325 SFG "C1'" "H1'" sing N N 326 SFG N9 C8 sing Y N 327 SFG N9 C4 sing Y N 328 SFG C8 N7 doub Y N 329 SFG C8 H8 sing N N 330 SFG N7 C5 sing Y N 331 SFG C5 C6 sing Y N 332 SFG C5 C4 doub Y N 333 SFG C6 N6 sing N N 334 SFG C6 N1 doub Y N 335 SFG N6 HN61 sing N N 336 SFG N6 HN62 sing N N 337 SFG N1 C2 sing Y N 338 SFG C2 N3 doub Y N 339 SFG C2 H2 sing N N 340 SFG N3 C4 sing Y N 341 THR N CA sing N N 342 THR N H sing N N 343 THR N H2 sing N N 344 THR CA C sing N N 345 THR CA CB sing N N 346 THR CA HA sing N N 347 THR C O doub N N 348 THR C OXT sing N N 349 THR CB OG1 sing N N 350 THR CB CG2 sing N N 351 THR CB HB sing N N 352 THR OG1 HG1 sing N N 353 THR CG2 HG21 sing N N 354 THR CG2 HG22 sing N N 355 THR CG2 HG23 sing N N 356 THR OXT HXT sing N N 357 TRP N CA sing N N 358 TRP N H sing N N 359 TRP N H2 sing N N 360 TRP CA C sing N N 361 TRP CA CB sing N N 362 TRP CA HA sing N N 363 TRP C O doub N N 364 TRP C OXT sing N N 365 TRP CB CG sing N N 366 TRP CB HB2 sing N N 367 TRP CB HB3 sing N N 368 TRP CG CD1 doub Y N 369 TRP CG CD2 sing Y N 370 TRP CD1 NE1 sing Y N 371 TRP CD1 HD1 sing N N 372 TRP CD2 CE2 doub Y N 373 TRP CD2 CE3 sing Y N 374 TRP NE1 CE2 sing Y N 375 TRP NE1 HE1 sing N N 376 TRP CE2 CZ2 sing Y N 377 TRP CE3 CZ3 doub Y N 378 TRP CE3 HE3 sing N N 379 TRP CZ2 CH2 doub Y N 380 TRP CZ2 HZ2 sing N N 381 TRP CZ3 CH2 sing Y N 382 TRP CZ3 HZ3 sing N N 383 TRP CH2 HH2 sing N N 384 TRP OXT HXT sing N N 385 TYR N CA sing N N 386 TYR N H sing N N 387 TYR N H2 sing N N 388 TYR CA C sing N N 389 TYR CA CB sing N N 390 TYR CA HA sing N N 391 TYR C O doub N N 392 TYR C OXT sing N N 393 TYR CB CG sing N N 394 TYR CB HB2 sing N N 395 TYR CB HB3 sing N N 396 TYR CG CD1 doub Y N 397 TYR CG CD2 sing Y N 398 TYR CD1 CE1 sing Y N 399 TYR CD1 HD1 sing N N 400 TYR CD2 CE2 doub Y N 401 TYR CD2 HD2 sing N N 402 TYR CE1 CZ doub Y N 403 TYR CE1 HE1 sing N N 404 TYR CE2 CZ sing Y N 405 TYR CE2 HE2 sing N N 406 TYR CZ OH sing N N 407 TYR OH HH sing N N 408 TYR OXT HXT sing N N 409 VAL N CA sing N N 410 VAL N H sing N N 411 VAL N H2 sing N N 412 VAL CA C sing N N 413 VAL CA CB sing N N 414 VAL CA HA sing N N 415 VAL C O doub N N 416 VAL C OXT sing N N 417 VAL CB CG1 sing N N 418 VAL CB CG2 sing N N 419 VAL CB HB sing N N 420 VAL CG1 HG11 sing N N 421 VAL CG1 HG12 sing N N 422 VAL CG1 HG13 sing N N 423 VAL CG2 HG21 sing N N 424 VAL CG2 HG22 sing N N 425 VAL CG2 HG23 sing N N 426 VAL OXT HXT sing N N 427 # _pdbx_initial_refinement_model.id 1 _pdbx_initial_refinement_model.entity_id_list ? _pdbx_initial_refinement_model.type 'experimental model' _pdbx_initial_refinement_model.source_name PDB _pdbx_initial_refinement_model.accession_code 5KQR _pdbx_initial_refinement_model.details ? # _atom_sites.entry_id 5MRK _atom_sites.fract_transf_matrix[1][1] 0.006904 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.002184 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.019227 _atom_sites.fract_transf_matrix[2][3] 0.000000 _atom_sites.fract_transf_matrix[3][1] 0.000000 _atom_sites.fract_transf_matrix[3][2] 0.000000 _atom_sites.fract_transf_matrix[3][3] 0.012461 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # loop_ _atom_type.symbol C CL H N O S # loop_