data_53266 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53266 _Entry.Title ; primase-DNA-2bp ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-10 _Entry.Accession_date 2025-07-10 _Entry.Last_release_date 2025-07-10 _Entry.Original_release_date 2025-07-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Pengzhi Wu . . . . 53266 2 Niklas Senning . . . . 53266 3 Frederic Allain . . . . 53266 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Allain group, ETH Zurich' . 53266 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53266 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 256 53266 '1H chemical shifts' 256 53266 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-03-18 . original BMRB . 53266 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53262 primase-DNA-1bp 53266 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53266 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular Basis for Primer Synthesis Initiation by DNA Primase ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Pengzhi Wu . . . . 53266 1 2 Fred Damberger . . . . 53266 1 3 Johannes Zehnder . . . . 53266 1 4 Nina Schroder . . . . 53266 1 5 Niklas Senning . . . . 53266 1 6 Georg Lipps . . . . 53266 1 7 Thomas Wiegand . . . . 53266 1 8 Frederic Allain . . . . 53266 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53266 _Assembly.ID 1 _Assembly.Name primase-DNA-2bp _Assembly.BMRB_code . _Assembly.Number_of_components 6 _Assembly.Organic_ligands 2 _Assembly.Metal_ions 3 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 protein 1 $entity_1 . . yes native no no . . . 53266 1 2 DNA 2 $entity_2 . . no native no no . . . 53266 1 3 ATP 3 $entity_ATP . . no native no no . . . 53266 1 4 dGTP 4 $entity_DGT . . no native no no . . . 53266 1 5 MG 5 $entity_MG . . no native no no . . . 53266 1 6 ZN 6 $entity_ZN . . no native no no . . . 53266 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 92 92 SG . 1 . 1 CYS 97 97 SG . . . 131 CYS SG . . . 136 CYS SG 53266 1 2 disulfide single . 1 . 1 CYS 146 146 SG . 1 . 1 CYS 167 167 SG . . . 185 CYS SG . . . 206 CYS SG 53266 1 3 disulfide single . 1 . 1 CYS 152 152 SG . 1 . 1 CYS 157 157 SG . . . 191 CYS SG . . . 196 CYS SG 53266 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Pre-catalytic conformation of pRN1 primase for the dinucleotide formaiton' 53266 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53266 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SSERIRYAKWFLEHGFNIIP IDPESKKPVLKEWQKYSHEM PSDEEKQRFLKMIEEGYNYA IPGGQKGLVILDFESKEKLK AWIGESALEELCRKTLCTNT VHGGIHIYVLSNDIPPHKIN PLFEENGKGIIDLQSYNSYV LGLGSCVNHLHCTTDKCPWK EQNYTTCYTLYNELKEISKV DLKSLLRFLAEKGKRLGITL SKTAKEWLEGKKEEEDTVVE FEELRKELVKRDSGKPVEKI KEEICTKSPPKLIKEIICEN KTYADVNIDRSRGDWHVILY LMKHGVTDPDKILELLPRDS KAKENEKWNTQKYFVITLSK AWSVVKKYLEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 331 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 40 SER . 53266 1 2 41 SER . 53266 1 3 42 GLU . 53266 1 4 43 ARG . 53266 1 5 44 ILE . 53266 1 6 45 ARG . 53266 1 7 46 TYR . 53266 1 8 47 ALA . 53266 1 9 48 LYS . 53266 1 10 49 TRP . 53266 1 11 50 PHE . 53266 1 12 51 LEU . 53266 1 13 52 GLU . 53266 1 14 53 HIS . 53266 1 15 54 GLY . 53266 1 16 55 PHE . 53266 1 17 56 ASN . 53266 1 18 57 ILE . 53266 1 19 58 ILE . 53266 1 20 59 PRO . 53266 1 21 60 ILE . 53266 1 22 61 ASP . 53266 1 23 62 PRO . 53266 1 24 63 GLU . 53266 1 25 64 SER . 53266 1 26 65 LYS . 53266 1 27 66 LYS . 53266 1 28 67 PRO . 53266 1 29 68 VAL . 53266 1 30 69 LEU . 53266 1 31 70 LYS . 53266 1 32 71 GLU . 53266 1 33 72 TRP . 53266 1 34 73 GLN . 53266 1 35 74 LYS . 53266 1 36 75 TYR . 53266 1 37 76 SER . 53266 1 38 77 HIS . 53266 1 39 78 GLU . 53266 1 40 79 MET . 53266 1 41 80 PRO . 53266 1 42 81 SER . 53266 1 43 82 ASP . 53266 1 44 83 GLU . 53266 1 45 84 GLU . 53266 1 46 85 LYS . 53266 1 47 86 GLN . 53266 1 48 87 ARG . 53266 1 49 88 PHE . 53266 1 50 89 LEU . 53266 1 51 90 LYS . 53266 1 52 91 MET . 53266 1 53 92 ILE . 53266 1 54 93 GLU . 53266 1 55 94 GLU . 53266 1 56 95 GLY . 53266 1 57 96 TYR . 53266 1 58 97 ASN . 53266 1 59 98 TYR . 53266 1 60 99 ALA . 53266 1 61 100 ILE . 53266 1 62 101 PRO . 53266 1 63 102 GLY . 53266 1 64 103 GLY . 53266 1 65 104 GLN . 53266 1 66 105 LYS . 53266 1 67 106 GLY . 53266 1 68 107 LEU . 53266 1 69 108 VAL . 53266 1 70 109 ILE . 53266 1 71 110 LEU . 53266 1 72 111 ASP . 53266 1 73 112 PHE . 53266 1 74 113 GLU . 53266 1 75 114 SER . 53266 1 76 115 LYS . 53266 1 77 116 GLU . 53266 1 78 117 LYS . 53266 1 79 118 LEU . 53266 1 80 119 LYS . 53266 1 81 120 ALA . 53266 1 82 121 TRP . 53266 1 83 122 ILE . 53266 1 84 123 GLY . 53266 1 85 124 GLU . 53266 1 86 125 SER . 53266 1 87 126 ALA . 53266 1 88 127 LEU . 53266 1 89 128 GLU . 53266 1 90 129 GLU . 53266 1 91 130 LEU . 53266 1 92 131 CYS . 53266 1 93 132 ARG . 53266 1 94 133 LYS . 53266 1 95 134 THR . 53266 1 96 135 LEU . 53266 1 97 136 CYS . 53266 1 98 137 THR . 53266 1 99 138 ASN . 53266 1 100 139 THR . 53266 1 101 140 VAL . 53266 1 102 141 HIS . 53266 1 103 142 GLY . 53266 1 104 143 GLY . 53266 1 105 144 ILE . 53266 1 106 145 HIS . 53266 1 107 146 ILE . 53266 1 108 147 TYR . 53266 1 109 148 VAL . 53266 1 110 149 LEU . 53266 1 111 150 SER . 53266 1 112 151 ASN . 53266 1 113 152 ASP . 53266 1 114 153 ILE . 53266 1 115 154 PRO . 53266 1 116 155 PRO . 53266 1 117 156 HIS . 53266 1 118 157 LYS . 53266 1 119 158 ILE . 53266 1 120 159 ASN . 53266 1 121 160 PRO . 53266 1 122 161 LEU . 53266 1 123 162 PHE . 53266 1 124 163 GLU . 53266 1 125 164 GLU . 53266 1 126 165 ASN . 53266 1 127 166 GLY . 53266 1 128 167 LYS . 53266 1 129 168 GLY . 53266 1 130 169 ILE . 53266 1 131 170 ILE . 53266 1 132 171 ASP . 53266 1 133 172 LEU . 53266 1 134 173 GLN . 53266 1 135 174 SER . 53266 1 136 175 TYR . 53266 1 137 176 ASN . 53266 1 138 177 SER . 53266 1 139 178 TYR . 53266 1 140 179 VAL . 53266 1 141 180 LEU . 53266 1 142 181 GLY . 53266 1 143 182 LEU . 53266 1 144 183 GLY . 53266 1 145 184 SER . 53266 1 146 185 CYS . 53266 1 147 186 VAL . 53266 1 148 187 ASN . 53266 1 149 188 HIS . 53266 1 150 189 LEU . 53266 1 151 190 HIS . 53266 1 152 191 CYS . 53266 1 153 192 THR . 53266 1 154 193 THR . 53266 1 155 194 ASP . 53266 1 156 195 LYS . 53266 1 157 196 CYS . 53266 1 158 197 PRO . 53266 1 159 198 TRP . 53266 1 160 199 LYS . 53266 1 161 200 GLU . 53266 1 162 201 GLN . 53266 1 163 202 ASN . 53266 1 164 203 TYR . 53266 1 165 204 THR . 53266 1 166 205 THR . 53266 1 167 206 CYS . 53266 1 168 207 TYR . 53266 1 169 208 THR . 53266 1 170 209 LEU . 53266 1 171 210 TYR . 53266 1 172 211 ASN . 53266 1 173 212 GLU . 53266 1 174 213 LEU . 53266 1 175 214 LYS . 53266 1 176 215 GLU . 53266 1 177 216 ILE . 53266 1 178 217 SER . 53266 1 179 218 LYS . 53266 1 180 219 VAL . 53266 1 181 220 ASP . 53266 1 182 221 LEU . 53266 1 183 222 LYS . 53266 1 184 223 SER . 53266 1 185 224 LEU . 53266 1 186 225 LEU . 53266 1 187 226 ARG . 53266 1 188 227 PHE . 53266 1 189 228 LEU . 53266 1 190 229 ALA . 53266 1 191 230 GLU . 53266 1 192 231 LYS . 53266 1 193 232 GLY . 53266 1 194 233 LYS . 53266 1 195 234 ARG . 53266 1 196 235 LEU . 53266 1 197 236 GLY . 53266 1 198 237 ILE . 53266 1 199 238 THR . 53266 1 200 239 LEU . 53266 1 201 240 SER . 53266 1 202 241 LYS . 53266 1 203 242 THR . 53266 1 204 243 ALA . 53266 1 205 244 LYS . 53266 1 206 245 GLU . 53266 1 207 246 TRP . 53266 1 208 247 LEU . 53266 1 209 248 GLU . 53266 1 210 249 GLY . 53266 1 211 250 LYS . 53266 1 212 251 LYS . 53266 1 213 252 GLU . 53266 1 214 253 GLU . 53266 1 215 254 GLU . 53266 1 216 255 ASP . 53266 1 217 256 THR . 53266 1 218 257 VAL . 53266 1 219 258 VAL . 53266 1 220 259 GLU . 53266 1 221 260 PHE . 53266 1 222 261 GLU . 53266 1 223 262 GLU . 53266 1 224 263 LEU . 53266 1 225 264 ARG . 53266 1 226 265 LYS . 53266 1 227 266 GLU . 53266 1 228 267 LEU . 53266 1 229 268 VAL . 53266 1 230 269 LYS . 53266 1 231 270 ARG . 53266 1 232 271 ASP . 53266 1 233 272 SER . 53266 1 234 273 GLY . 53266 1 235 274 LYS . 53266 1 236 275 PRO . 53266 1 237 276 VAL . 53266 1 238 277 GLU . 53266 1 239 278 LYS . 53266 1 240 279 ILE . 53266 1 241 280 LYS . 53266 1 242 281 GLU . 53266 1 243 282 GLU . 53266 1 244 283 ILE . 53266 1 245 284 CYS . 53266 1 246 285 THR . 53266 1 247 286 LYS . 53266 1 248 287 SER . 53266 1 249 288 PRO . 53266 1 250 289 PRO . 53266 1 251 290 LYS . 53266 1 252 291 LEU . 53266 1 253 292 ILE . 53266 1 254 293 LYS . 53266 1 255 294 GLU . 53266 1 256 295 ILE . 53266 1 257 296 ILE . 53266 1 258 297 CYS . 53266 1 259 298 GLU . 53266 1 260 299 ASN . 53266 1 261 300 LYS . 53266 1 262 301 THR . 53266 1 263 302 TYR . 53266 1 264 303 ALA . 53266 1 265 304 ASP . 53266 1 266 305 VAL . 53266 1 267 306 ASN . 53266 1 268 307 ILE . 53266 1 269 308 ASP . 53266 1 270 309 ARG . 53266 1 271 310 SER . 53266 1 272 311 ARG . 53266 1 273 312 GLY . 53266 1 274 313 ASP . 53266 1 275 314 TRP . 53266 1 276 315 HIS . 53266 1 277 316 VAL . 53266 1 278 317 ILE . 53266 1 279 318 LEU . 53266 1 280 319 TYR . 53266 1 281 320 LEU . 53266 1 282 321 MET . 53266 1 283 322 LYS . 53266 1 284 323 HIS . 53266 1 285 324 GLY . 53266 1 286 325 VAL . 53266 1 287 326 THR . 53266 1 288 327 ASP . 53266 1 289 328 PRO . 53266 1 290 329 ASP . 53266 1 291 330 LYS . 53266 1 292 331 ILE . 53266 1 293 332 LEU . 53266 1 294 333 GLU . 53266 1 295 334 LEU . 53266 1 296 335 LEU . 53266 1 297 336 PRO . 53266 1 298 337 ARG . 53266 1 299 338 ASP . 53266 1 300 339 SER . 53266 1 301 340 LYS . 53266 1 302 341 ALA . 53266 1 303 342 LYS . 53266 1 304 343 GLU . 53266 1 305 344 ASN . 53266 1 306 345 GLU . 53266 1 307 346 LYS . 53266 1 308 347 TRP . 53266 1 309 348 ASN . 53266 1 310 349 THR . 53266 1 311 350 GLN . 53266 1 312 351 LYS . 53266 1 313 352 TYR . 53266 1 314 353 PHE . 53266 1 315 354 VAL . 53266 1 316 355 ILE . 53266 1 317 356 THR . 53266 1 318 357 LEU . 53266 1 319 358 SER . 53266 1 320 359 LYS . 53266 1 321 360 ALA . 53266 1 322 361 TRP . 53266 1 323 362 SER . 53266 1 324 363 VAL . 53266 1 325 364 VAL . 53266 1 326 365 LYS . 53266 1 327 366 LYS . 53266 1 328 367 TYR . 53266 1 329 368 LEU . 53266 1 330 369 GLU . 53266 1 331 370 ALA . 53266 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 53266 1 . SER 2 2 53266 1 . GLU 3 3 53266 1 . ARG 4 4 53266 1 . ILE 5 5 53266 1 . ARG 6 6 53266 1 . TYR 7 7 53266 1 . ALA 8 8 53266 1 . LYS 9 9 53266 1 . TRP 10 10 53266 1 . PHE 11 11 53266 1 . LEU 12 12 53266 1 . GLU 13 13 53266 1 . HIS 14 14 53266 1 . GLY 15 15 53266 1 . PHE 16 16 53266 1 . ASN 17 17 53266 1 . ILE 18 18 53266 1 . ILE 19 19 53266 1 . PRO 20 20 53266 1 . ILE 21 21 53266 1 . ASP 22 22 53266 1 . PRO 23 23 53266 1 . GLU 24 24 53266 1 . SER 25 25 53266 1 . LYS 26 26 53266 1 . LYS 27 27 53266 1 . PRO 28 28 53266 1 . VAL 29 29 53266 1 . LEU 30 30 53266 1 . LYS 31 31 53266 1 . GLU 32 32 53266 1 . TRP 33 33 53266 1 . GLN 34 34 53266 1 . LYS 35 35 53266 1 . TYR 36 36 53266 1 . SER 37 37 53266 1 . HIS 38 38 53266 1 . GLU 39 39 53266 1 . MET 40 40 53266 1 . PRO 41 41 53266 1 . SER 42 42 53266 1 . ASP 43 43 53266 1 . GLU 44 44 53266 1 . GLU 45 45 53266 1 . LYS 46 46 53266 1 . GLN 47 47 53266 1 . ARG 48 48 53266 1 . PHE 49 49 53266 1 . LEU 50 50 53266 1 . LYS 51 51 53266 1 . MET 52 52 53266 1 . ILE 53 53 53266 1 . GLU 54 54 53266 1 . GLU 55 55 53266 1 . GLY 56 56 53266 1 . TYR 57 57 53266 1 . ASN 58 58 53266 1 . TYR 59 59 53266 1 . ALA 60 60 53266 1 . ILE 61 61 53266 1 . PRO 62 62 53266 1 . GLY 63 63 53266 1 . GLY 64 64 53266 1 . GLN 65 65 53266 1 . LYS 66 66 53266 1 . GLY 67 67 53266 1 . LEU 68 68 53266 1 . VAL 69 69 53266 1 . ILE 70 70 53266 1 . LEU 71 71 53266 1 . ASP 72 72 53266 1 . PHE 73 73 53266 1 . GLU 74 74 53266 1 . SER 75 75 53266 1 . LYS 76 76 53266 1 . GLU 77 77 53266 1 . LYS 78 78 53266 1 . LEU 79 79 53266 1 . LYS 80 80 53266 1 . ALA 81 81 53266 1 . TRP 82 82 53266 1 . ILE 83 83 53266 1 . GLY 84 84 53266 1 . GLU 85 85 53266 1 . SER 86 86 53266 1 . ALA 87 87 53266 1 . LEU 88 88 53266 1 . GLU 89 89 53266 1 . GLU 90 90 53266 1 . LEU 91 91 53266 1 . CYS 92 92 53266 1 . ARG 93 93 53266 1 . LYS 94 94 53266 1 . THR 95 95 53266 1 . LEU 96 96 53266 1 . CYS 97 97 53266 1 . THR 98 98 53266 1 . ASN 99 99 53266 1 . THR 100 100 53266 1 . VAL 101 101 53266 1 . HIS 102 102 53266 1 . GLY 103 103 53266 1 . GLY 104 104 53266 1 . ILE 105 105 53266 1 . HIS 106 106 53266 1 . ILE 107 107 53266 1 . TYR 108 108 53266 1 . VAL 109 109 53266 1 . LEU 110 110 53266 1 . SER 111 111 53266 1 . ASN 112 112 53266 1 . ASP 113 113 53266 1 . ILE 114 114 53266 1 . PRO 115 115 53266 1 . PRO 116 116 53266 1 . HIS 117 117 53266 1 . LYS 118 118 53266 1 . ILE 119 119 53266 1 . ASN 120 120 53266 1 . PRO 121 121 53266 1 . LEU 122 122 53266 1 . PHE 123 123 53266 1 . GLU 124 124 53266 1 . GLU 125 125 53266 1 . ASN 126 126 53266 1 . GLY 127 127 53266 1 . LYS 128 128 53266 1 . GLY 129 129 53266 1 . ILE 130 130 53266 1 . ILE 131 131 53266 1 . ASP 132 132 53266 1 . LEU 133 133 53266 1 . GLN 134 134 53266 1 . SER 135 135 53266 1 . TYR 136 136 53266 1 . ASN 137 137 53266 1 . SER 138 138 53266 1 . TYR 139 139 53266 1 . VAL 140 140 53266 1 . LEU 141 141 53266 1 . GLY 142 142 53266 1 . LEU 143 143 53266 1 . GLY 144 144 53266 1 . SER 145 145 53266 1 . CYS 146 146 53266 1 . VAL 147 147 53266 1 . ASN 148 148 53266 1 . HIS 149 149 53266 1 . LEU 150 150 53266 1 . HIS 151 151 53266 1 . CYS 152 152 53266 1 . THR 153 153 53266 1 . THR 154 154 53266 1 . ASP 155 155 53266 1 . LYS 156 156 53266 1 . CYS 157 157 53266 1 . PRO 158 158 53266 1 . TRP 159 159 53266 1 . LYS 160 160 53266 1 . GLU 161 161 53266 1 . GLN 162 162 53266 1 . ASN 163 163 53266 1 . TYR 164 164 53266 1 . THR 165 165 53266 1 . THR 166 166 53266 1 . CYS 167 167 53266 1 . TYR 168 168 53266 1 . THR 169 169 53266 1 . LEU 170 170 53266 1 . TYR 171 171 53266 1 . ASN 172 172 53266 1 . GLU 173 173 53266 1 . LEU 174 174 53266 1 . LYS 175 175 53266 1 . GLU 176 176 53266 1 . ILE 177 177 53266 1 . SER 178 178 53266 1 . LYS 179 179 53266 1 . VAL 180 180 53266 1 . ASP 181 181 53266 1 . LEU 182 182 53266 1 . LYS 183 183 53266 1 . SER 184 184 53266 1 . LEU 185 185 53266 1 . LEU 186 186 53266 1 . ARG 187 187 53266 1 . PHE 188 188 53266 1 . LEU 189 189 53266 1 . ALA 190 190 53266 1 . GLU 191 191 53266 1 . LYS 192 192 53266 1 . GLY 193 193 53266 1 . LYS 194 194 53266 1 . ARG 195 195 53266 1 . LEU 196 196 53266 1 . GLY 197 197 53266 1 . ILE 198 198 53266 1 . THR 199 199 53266 1 . LEU 200 200 53266 1 . SER 201 201 53266 1 . LYS 202 202 53266 1 . THR 203 203 53266 1 . ALA 204 204 53266 1 . LYS 205 205 53266 1 . GLU 206 206 53266 1 . TRP 207 207 53266 1 . LEU 208 208 53266 1 . GLU 209 209 53266 1 . GLY 210 210 53266 1 . LYS 211 211 53266 1 . LYS 212 212 53266 1 . GLU 213 213 53266 1 . GLU 214 214 53266 1 . GLU 215 215 53266 1 . ASP 216 216 53266 1 . THR 217 217 53266 1 . VAL 218 218 53266 1 . VAL 219 219 53266 1 . GLU 220 220 53266 1 . PHE 221 221 53266 1 . GLU 222 222 53266 1 . GLU 223 223 53266 1 . LEU 224 224 53266 1 . ARG 225 225 53266 1 . LYS 226 226 53266 1 . GLU 227 227 53266 1 . LEU 228 228 53266 1 . VAL 229 229 53266 1 . LYS 230 230 53266 1 . ARG 231 231 53266 1 . ASP 232 232 53266 1 . SER 233 233 53266 1 . GLY 234 234 53266 1 . LYS 235 235 53266 1 . PRO 236 236 53266 1 . VAL 237 237 53266 1 . GLU 238 238 53266 1 . LYS 239 239 53266 1 . ILE 240 240 53266 1 . LYS 241 241 53266 1 . GLU 242 242 53266 1 . GLU 243 243 53266 1 . ILE 244 244 53266 1 . CYS 245 245 53266 1 . THR 246 246 53266 1 . LYS 247 247 53266 1 . SER 248 248 53266 1 . PRO 249 249 53266 1 . PRO 250 250 53266 1 . LYS 251 251 53266 1 . LEU 252 252 53266 1 . ILE 253 253 53266 1 . LYS 254 254 53266 1 . GLU 255 255 53266 1 . ILE 256 256 53266 1 . ILE 257 257 53266 1 . CYS 258 258 53266 1 . GLU 259 259 53266 1 . ASN 260 260 53266 1 . LYS 261 261 53266 1 . THR 262 262 53266 1 . TYR 263 263 53266 1 . ALA 264 264 53266 1 . ASP 265 265 53266 1 . VAL 266 266 53266 1 . ASN 267 267 53266 1 . ILE 268 268 53266 1 . ASP 269 269 53266 1 . ARG 270 270 53266 1 . SER 271 271 53266 1 . ARG 272 272 53266 1 . GLY 273 273 53266 1 . ASP 274 274 53266 1 . TRP 275 275 53266 1 . HIS 276 276 53266 1 . VAL 277 277 53266 1 . ILE 278 278 53266 1 . LEU 279 279 53266 1 . TYR 280 280 53266 1 . LEU 281 281 53266 1 . MET 282 282 53266 1 . LYS 283 283 53266 1 . HIS 284 284 53266 1 . GLY 285 285 53266 1 . VAL 286 286 53266 1 . THR 287 287 53266 1 . ASP 288 288 53266 1 . PRO 289 289 53266 1 . ASP 290 290 53266 1 . LYS 291 291 53266 1 . ILE 292 292 53266 1 . LEU 293 293 53266 1 . GLU 294 294 53266 1 . LEU 295 295 53266 1 . LEU 296 296 53266 1 . PRO 297 297 53266 1 . ARG 298 298 53266 1 . ASP 299 299 53266 1 . SER 300 300 53266 1 . LYS 301 301 53266 1 . ALA 302 302 53266 1 . LYS 303 303 53266 1 . GLU 304 304 53266 1 . ASN 305 305 53266 1 . GLU 306 306 53266 1 . LYS 307 307 53266 1 . TRP 308 308 53266 1 . ASN 309 309 53266 1 . THR 310 310 53266 1 . GLN 311 311 53266 1 . LYS 312 312 53266 1 . TYR 313 313 53266 1 . PHE 314 314 53266 1 . VAL 315 315 53266 1 . ILE 316 316 53266 1 . THR 317 317 53266 1 . LEU 318 318 53266 1 . SER 319 319 53266 1 . LYS 320 320 53266 1 . ALA 321 321 53266 1 . TRP 322 322 53266 1 . SER 323 323 53266 1 . VAL 324 324 53266 1 . VAL 325 325 53266 1 . LYS 326 326 53266 1 . LYS 327 327 53266 1 . TYR 328 328 53266 1 . LEU 329 329 53266 1 . GLU 330 330 53266 1 . ALA 331 331 53266 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53266 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CTGTGCTCA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 53266 2 2 . DT . 53266 2 3 . DG . 53266 2 4 . DT . 53266 2 5 . DG . 53266 2 6 . DC . 53266 2 7 . DT . 53266 2 8 . DC . 53266 2 9 . DA . 53266 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 53266 2 . DT 2 2 53266 2 . DG 3 3 53266 2 . DT 4 4 53266 2 . DG 5 5 53266 2 . DC 6 6 53266 2 . DT 7 7 53266 2 . DC 8 8 53266 2 . DA 9 9 53266 2 stop_ save_ save_entity_ATP _Entity.Sf_category entity _Entity.Sf_framecode entity_ATP _Entity.Entry_ID 53266 _Entity.ID 3 _Entity.BMRB_code ATP _Entity.Name entity_ATP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ATP _Entity.Nonpolymer_comp_label $chem_comp_ATP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 507.181 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ADENOSINE-5'-TRIPHOSPHATE BMRB 53266 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5'-TRIPHOSPHATE BMRB 53266 3 ATP 'Three letter code' 53266 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ATP $chem_comp_ATP 53266 3 stop_ save_ save_entity_DGT _Entity.Sf_category entity _Entity.Sf_framecode entity_DGT _Entity.Entry_ID 53266 _Entity.ID 4 _Entity.BMRB_code DGT _Entity.Name entity_DGT _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID DGT _Entity.Nonpolymer_comp_label $chem_comp_DGT _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 507.181 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE BMRB 53266 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE BMRB 53266 4 DGT 'Three letter code' 53266 4 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DGT $chem_comp_DGT 53266 4 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 53266 _Entity.ID 5 _Entity.BMRB_code MG _Entity.Name entity_MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 5 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 53266 5 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 53266 5 MG 'Three letter code' 53266 5 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MG $chem_comp_MG 53266 5 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 53266 _Entity.ID 6 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 6 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 53266 6 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 53266 6 ZN 'Three letter code' 53266 6 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 53266 6 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53266 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 43080 organism . 'Saccharolobus islandicus' 'Saccharolobus islandicus' . . . Thermoproteati Saccharolobus islandicus . . . . . . . . . . . . . 53266 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53266 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28c . . . 53266 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . plasmid . . . . . . 53266 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ATP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ATP _Chem_comp.Entry_ID 53266 _Chem_comp.ID ATP _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ATP _Chem_comp.PDB_code ATP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ATP _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.181 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B0U _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 53266 ATP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 53266 ATP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 53266 ATP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 53266 ATP ZKHQWZAMYRWXGA-KQYNXXCUSA-N InChIKey InChI 1.03 53266 ATP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 53266 ATP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53266 ATP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53266 ATP "adenosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 53266 ATP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PG PG PG PG . P . . N 0 . . . 1 N N . . . . 46.107 . 45.182 . 56.950 . 1.200 -0.226 -6.850 1 . 53266 ATP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 45.779 . 46.330 . 56.052 . 1.740 1.140 -6.672 2 . 53266 ATP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 47.382 . 44.497 . 56.626 . 2.123 -1.036 -7.891 3 . 53266 ATP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 45.972 . 45.530 . 58.375 . -0.302 -0.139 -7.421 4 . 53266 ATP PB PB PB PB . P . . R 0 . . . 1 N N . . . . 43.911 . 43.740 . 55.655 . 0.255 -0.130 -4.446 5 . 53266 ATP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 42.975 . 42.722 . 55.986 . 0.810 1.234 -4.304 6 . 53266 ATP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 43.603 . 44.767 . 54.678 . -1.231 -0.044 -5.057 7 . 53266 ATP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 45.041 . 44.015 . 56.738 . 1.192 -0.990 -5.433 8 . 53266 ATP PA PA PA PA . P . . R 0 . . . 1 N N . . . . 45.228 . 42.669 . 53.257 . -0.745 0.068 -2.071 9 . 53266 ATP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 46.380 . 43.396 . 52.788 . -2.097 0.143 -2.669 10 . 53266 ATP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 44.183 . 42.190 . 52.351 . -0.125 1.549 -1.957 11 . 53266 ATP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 44.917 . 42.716 . 54.789 . 0.203 -0.840 -3.002 12 . 53266 ATP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 46.172 . 41.568 . 53.302 . -0.844 -0.587 -0.604 13 . 53266 ATP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 46.609 . 40.422 . 53.542 . -1.694 0.260 0.170 14 . 53266 ATP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 46.520 . 38.989 . 53.364 . -1.831 -0.309 1.584 15 . 53266 ATP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 46.785 . 38.908 . 51.948 . -0.542 -0.355 2.234 16 . 53266 ATP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 47.808 . 38.874 . 54.112 . -2.683 0.630 2.465 17 . 53266 ATP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 47.713 . 38.357 . 55.423 . -4.033 0.165 2.534 18 . 53266 ATP C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 48.719 . 38.116 . 53.139 . -2.011 0.555 3.856 19 . 53266 ATP O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 48.632 . 36.737 . 53.425 . -2.926 0.043 4.827 20 . 53266 ATP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 48.133 . 38.409 . 51.721 . -0.830 -0.418 3.647 21 . 53266 ATP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 48.846 . 39.464 . 50.986 . 0.332 0.015 4.425 22 . 53266 ATP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 48.616 . 40.842 . 50.945 . 1.302 0.879 4.012 23 . 53266 ATP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 49.425 . 41.489 . 50.165 . 2.184 1.042 4.955 24 . 53266 ATP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 50.232 . 40.470 . 49.664 . 1.833 0.300 6.033 25 . 53266 ATP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 51.308 . 40.466 . 48.731 . 2.391 0.077 7.303 26 . 53266 ATP N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 51.721 . 41.568 . 48.129 . 3.564 0.706 7.681 27 . 53266 ATP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 51.912 . 39.274 . 48.447 . 1.763 -0.747 8.135 28 . 53266 ATP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 51.493 . 38.151 . 49.029 . 0.644 -1.352 7.783 29 . 53266 ATP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 50.491 . 38.016 . 49.900 . 0.088 -1.178 6.602 30 . 53266 ATP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 49.892 . 39.253 . 50.171 . 0.644 -0.371 5.704 31 . 53266 ATP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 N N . . . . 47.590 . 43.767 . 57.197 . 2.100 -0.546 -8.725 32 . 53266 ATP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 N N . . . . 46.180 . 44.800 . 58.946 . -0.616 -1.048 -7.522 33 . 53266 ATP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 44.228 . 45.447 . 54.456 . -1.554 -0.952 -5.132 34 . 53266 ATP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 43.423 . 41.710 . 52.660 . 0.752 1.455 -1.563 35 . 53266 ATP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 47.666 . 40.570 . 53.221 . -2.678 0.312 -0.296 36 . 53266 ATP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 46.587 . 40.459 . 54.656 . -1.263 1.259 0.221 37 . 53266 ATP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 45.665 . 38.327 . 53.639 . -2.275 -1.304 1.550 38 . 53266 ATP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 48.234 . 39.870 . 54.375 . -2.651 1.649 2.078 39 . 53266 ATP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 48.532 . 38.283 . 55.898 . -4.515 0.788 3.094 40 . 53266 ATP H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 49.788 . 38.422 . 53.212 . -1.646 1.537 4.157 41 . 53266 ATP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 49.196 . 36.267 . 52.822 . -3.667 0.662 4.867 42 . 53266 ATP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 48.203 . 37.474 . 51.117 . -1.119 -1.430 3.931 43 . 53266 ATP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 47.836 . 41.390 . 51.499 . 1.334 1.357 3.044 44 . 53266 ATP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 N N . . . . 52.491 . 41.565 . 47.460 . 3.938 0.548 8.562 45 . 53266 ATP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 N N . . . . 51.940 . 42.252 . 48.852 . 4.015 1.303 7.064 46 . 53266 ATP H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 52.036 . 37.229 . 48.759 . 0.166 -2.014 8.490 47 . 53266 ATP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G N N 1 . 53266 ATP 2 . SING PG O2G N N 2 . 53266 ATP 3 . SING PG O3G N N 3 . 53266 ATP 4 . SING PG O3B N N 4 . 53266 ATP 5 . SING O2G HOG2 N N 5 . 53266 ATP 6 . SING O3G HOG3 N N 6 . 53266 ATP 7 . DOUB PB O1B N N 7 . 53266 ATP 8 . SING PB O2B N N 8 . 53266 ATP 9 . SING PB O3B N N 9 . 53266 ATP 10 . SING PB O3A N N 10 . 53266 ATP 11 . SING O2B HOB2 N N 11 . 53266 ATP 12 . DOUB PA O1A N N 12 . 53266 ATP 13 . SING PA O2A N N 13 . 53266 ATP 14 . SING PA O3A N N 14 . 53266 ATP 15 . SING PA O5' N N 15 . 53266 ATP 16 . SING O2A HOA2 N N 16 . 53266 ATP 17 . SING O5' C5' N N 17 . 53266 ATP 18 . SING C5' C4' N N 18 . 53266 ATP 19 . SING C5' H5'1 N N 19 . 53266 ATP 20 . SING C5' H5'2 N N 20 . 53266 ATP 21 . SING C4' O4' N N 21 . 53266 ATP 22 . SING C4' C3' N N 22 . 53266 ATP 23 . SING C4' H4' N N 23 . 53266 ATP 24 . SING O4' C1' N N 24 . 53266 ATP 25 . SING C3' O3' N N 25 . 53266 ATP 26 . SING C3' C2' N N 26 . 53266 ATP 27 . SING C3' H3' N N 27 . 53266 ATP 28 . SING O3' HO3' N N 28 . 53266 ATP 29 . SING C2' O2' N N 29 . 53266 ATP 30 . SING C2' C1' N N 30 . 53266 ATP 31 . SING C2' H2' N N 31 . 53266 ATP 32 . SING O2' HO2' N N 32 . 53266 ATP 33 . SING C1' N9 N N 33 . 53266 ATP 34 . SING C1' H1' N N 34 . 53266 ATP 35 . SING N9 C8 Y N 35 . 53266 ATP 36 . SING N9 C4 Y N 36 . 53266 ATP 37 . DOUB C8 N7 Y N 37 . 53266 ATP 38 . SING C8 H8 N N 38 . 53266 ATP 39 . SING N7 C5 Y N 39 . 53266 ATP 40 . SING C5 C6 Y N 40 . 53266 ATP 41 . DOUB C5 C4 Y N 41 . 53266 ATP 42 . SING C6 N6 N N 42 . 53266 ATP 43 . DOUB C6 N1 Y N 43 . 53266 ATP 44 . SING N6 HN61 N N 44 . 53266 ATP 45 . SING N6 HN62 N N 45 . 53266 ATP 46 . SING N1 C2 Y N 46 . 53266 ATP 47 . DOUB C2 N3 Y N 47 . 53266 ATP 48 . SING C2 H2 N N 48 . 53266 ATP 49 . SING N3 C4 Y N 49 . 53266 ATP stop_ save_ save_chem_comp_DGT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGT _Chem_comp.Entry_ID 53266 _Chem_comp.ID DGT _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DGT _Chem_comp.PDB_code DGT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DGT _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.181 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1HK8 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID HAAZLUGHYHWQIW-KVQBGUIXSA-N InChIKey InChI 1.03 53266 DGT ; InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 ; InChI InChI 1.03 53266 DGT NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.341 53266 DGT NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 SMILES CACTVS 3.341 53266 DGT O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O SMILES ACDLabs 10.04 53266 DGT c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 53266 DGT c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53266 DGT stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-deoxyguanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 53266 DGT '[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53266 DGT stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PG PG PG PG . P . . N 0 . . . 1 N N . . . . 32.266 . 78.871 . 76.218 . -6.722 1.739 -0.798 1 . 53266 DGT O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 31.153 . 79.985 . 76.366 . -7.321 0.703 -1.876 2 . 53266 DGT O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 33.145 . 78.551 . 77.503 . -6.586 3.195 -1.471 3 . 53266 DGT O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 31.600 . 77.506 . 75.758 . -7.629 1.817 0.368 4 . 53266 DGT O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 33.211 . 79.424 . 75.063 . -5.271 1.232 -0.317 5 . 53266 DGT PB PB PB PB . P . . S 0 . . . 1 N N . . . . 34.610 . 78.768 . 74.667 . -4.764 0.060 0.662 6 . 53266 DGT O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 34.597 . 77.173 . 74.731 . -5.022 0.489 2.192 7 . 53266 DGT O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 34.904 . 79.361 . 73.231 . -5.508 -1.185 0.368 8 . 53266 DGT O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 35.682 . 79.283 . 75.741 . -3.190 -0.189 0.432 9 . 53266 DGT PA PA PA PA . P . . R 0 . . . 1 N N . . . . 36.293 . 80.771 . 75.717 . -2.192 -1.411 0.751 10 . 53266 DGT O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 36.826 . 81.090 . 77.182 . -1.875 -1.448 2.329 11 . 53266 DGT O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 37.451 . 80.843 . 74.624 . -2.828 -2.685 0.346 12 . 53266 DGT O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 35.068 . 81.728 . 75.281 . -0.821 -1.212 -0.068 13 . 53266 DGT C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 34.201 . 82.274 . 76.270 . 0.228 -2.183 -0.079 14 . 53266 DGT C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 33.306 . 83.380 . 75.714 . 1.380 -1.680 -0.950 15 . 53266 DGT O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 34.029 . 84.594 . 75.478 . 2.030 -0.550 -0.330 16 . 53266 DGT C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 32.567 . 83.020 . 74.433 . 2.503 -2.744 -1.038 17 . 53266 DGT O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 31.175 . 82.994 . 74.711 . 2.243 -3.674 -2.091 18 . 53266 DGT C2' C2' C2' C2' . C . . N 0 . . . 1 N N . . . . 32.894 . 84.114 . 73.428 . 3.746 -1.879 -1.358 19 . 53266 DGT C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 33.803 . 85.105 . 74.157 . 3.348 -0.460 -0.898 20 . 53266 DGT N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 35.124 . 85.396 . 73.513 . 4.294 0.020 0.112 21 . 53266 DGT C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 35.944 . 84.585 . 72.778 . 4.145 -0.070 1.466 22 . 53266 DGT N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 37.088 . 85.251 . 72.377 . 5.176 0.458 2.059 23 . 53266 DGT C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 37.028 . 86.519 . 72.862 . 6.045 0.916 1.125 24 . 53266 DGT C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 37.806 . 87.806 . 72.885 . 7.301 1.565 1.183 25 . 53266 DGT O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 38.913 . 87.924 . 72.312 . 7.822 1.824 2.254 26 . 53266 DGT N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 37.324 . 88.886 . 73.533 . 7.908 1.891 0.021 27 . 53266 DGT C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 36.144 . 88.892 . 74.184 . 7.317 1.597 -1.172 28 . 53266 DGT N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 35.763 . 90.040 . 74.793 . 7.957 1.939 -2.336 29 . 53266 DGT N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 35.343 . 87.792 . 74.245 . 6.151 0.994 -1.238 30 . 53266 DGT C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 35.765 . 86.571 . 73.584 . 5.492 0.636 -0.130 31 . 53266 DGT HO1G HO1G HO1G HO1G . H . . N 0 . . . 0 N N . . . . 30.930 . 80.090 . 77.283 . -6.777 0.602 -2.669 32 . 53266 DGT HO2G HO2G HO2G HO2G . H . . N 0 . . . 0 N N . . . . 34.060 . 78.487 . 77.254 . -7.424 3.563 -1.785 33 . 53266 DGT HO1B HO1B HO1B HO1B . H . . N 0 . . . 0 N N . . . . 34.594 . 76.820 . 73.849 . -4.564 1.299 2.456 34 . 53266 DGT HO1A HO1A HO1A HO1A . H . . N 0 . . . 0 N N . . . . 37.774 . 81.154 . 77.168 . -1.457 -0.644 2.665 35 . 53266 DGT H5' H5' H5' H5' . H . . N 0 . . . 1 N N . . . . 33.560 . 81.468 . 76.656 . 0.585 -2.344 0.939 36 . 53266 DGT H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 N N . . . . 34.827 . 82.713 . 77.061 . -0.151 -3.122 -0.483 37 . 53266 DGT H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 32.558 . 83.520 . 76.508 . 1.021 -1.418 -1.945 38 . 53266 DGT H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 32.861 . 82.036 . 74.038 . 2.624 -3.262 -0.086 39 . 53266 DGT HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N N . . . . 31.039 . 82.988 . 75.651 . 2.918 -4.360 -2.186 40 . 53266 DGT H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 33.406 . 83.692 . 72.551 . 4.613 -2.234 -0.800 41 . 53266 DGT H2'A H2'A H2'A H2'A . H . . N 0 . . . 0 N N . . . . 31.981 . 84.605 . 73.061 . 3.951 -1.888 -2.429 42 . 53266 DGT H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 33.273 . 86.069 . 74.140 . 3.338 0.218 -1.752 43 . 53266 DGT H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 35.726 . 83.554 . 72.541 . 3.298 -0.513 1.969 44 . 53266 DGT HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 36.453 . 90.751 . 74.659 . 8.818 2.385 -2.303 45 . 53266 DGT HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 N N . . . . 34.912 . 90.160 . 75.304 . 7.549 1.737 -3.192 46 . 53266 DGT H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . 37.869 . 89.724 . 73.530 . 8.770 2.336 0.035 47 . 53266 DGT stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING PG O1G N N 1 . 53266 DGT 2 . SING PG O2G N N 2 . 53266 DGT 3 . SING O1G HO1G N N 3 . 53266 DGT 4 . SING O2G HO2G N N 4 . 53266 DGT 5 . DOUB O3G PG N N 5 . 53266 DGT 6 . SING O3B PG N N 6 . 53266 DGT 7 . SING PB O3B N N 7 . 53266 DGT 8 . SING PB O1B N N 8 . 53266 DGT 9 . SING PB O3A N N 9 . 53266 DGT 10 . SING O1B HO1B N N 10 . 53266 DGT 11 . DOUB O2B PB N N 11 . 53266 DGT 12 . SING PA O3A N N 12 . 53266 DGT 13 . SING PA O1A N N 13 . 53266 DGT 14 . SING O1A HO1A N N 14 . 53266 DGT 15 . DOUB O2A PA N N 15 . 53266 DGT 16 . SING O5' PA N N 16 . 53266 DGT 17 . SING O5' C5' N N 17 . 53266 DGT 18 . SING C5' H5' N N 18 . 53266 DGT 19 . SING C5' H5'A N N 19 . 53266 DGT 20 . SING C4' C5' N N 20 . 53266 DGT 21 . SING C4' H4' N N 21 . 53266 DGT 22 . SING O4' C4' N N 22 . 53266 DGT 23 . SING C3' C4' N N 23 . 53266 DGT 24 . SING C3' O3' N N 24 . 53266 DGT 25 . SING C3' H3' N N 25 . 53266 DGT 26 . SING O3' HO3' N N 26 . 53266 DGT 27 . SING C2' C3' N N 27 . 53266 DGT 28 . SING C2' C1' N N 28 . 53266 DGT 29 . SING C2' H2' N N 29 . 53266 DGT 30 . SING C2' H2'A N N 30 . 53266 DGT 31 . SING C1' O4' N N 31 . 53266 DGT 32 . SING C1' H1' N N 32 . 53266 DGT 33 . SING N9 C1' N N 33 . 53266 DGT 34 . SING N9 C4 Y N 34 . 53266 DGT 35 . SING C8 N9 Y N 35 . 53266 DGT 36 . SING C8 H8 N N 36 . 53266 DGT 37 . DOUB N7 C8 Y N 37 . 53266 DGT 38 . SING N7 C5 Y N 38 . 53266 DGT 39 . SING C5 C6 N N 39 . 53266 DGT 40 . DOUB C5 C4 Y N 40 . 53266 DGT 41 . SING C6 N1 N N 41 . 53266 DGT 42 . DOUB O6 C6 N N 42 . 53266 DGT 43 . SING N1 C2 N N 43 . 53266 DGT 44 . DOUB C2 N3 N N 44 . 53266 DGT 45 . SING C2 N2 N N 45 . 53266 DGT 46 . SING N2 HN2 N N 46 . 53266 DGT 47 . SING N2 HN2A N N 47 . 53266 DGT 48 . SING C4 N3 N N 48 . 53266 DGT 49 . SING N1 H16 N N 49 . 53266 DGT stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 53266 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 53266 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 53266 MG [Mg++] SMILES CACTVS 3.341 53266 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 53266 MG [Mg+2] SMILES ACDLabs 10.04 53266 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 53266 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53266 MG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 53266 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53266 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 53266 MG stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 53266 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 53266 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 53266 ZN [Zn++] SMILES CACTVS 3.341 53266 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 53266 ZN [Zn+2] SMILES ACDLabs 10.04 53266 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 53266 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53266 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 53266 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53266 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 53266 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53266 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 protein '[U-99% 15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 53266 1 2 DNA 'natural abundance' . . 2 $entity_2 . . 0.22 . . mM . . . . 53266 1 3 3'-dATP 'natural abundance' . . . . . . 0.4 . . mM . . . . 53266 1 4 dGTP 'natural abundance' . . . . . . 0.4 . . mM . . . . 53266 1 5 MG 'natural abundance' . . . . . . 10 . . mM . . . . 53266 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53266 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 75 . mM 53266 1 pH 7.0 . pH 53266 1 pressure 1 . atm 53266 1 temperature 313 . K 53266 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53266 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version 20 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 53266 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53266 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53266 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53266 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53266 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53266 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53266 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D BEST-TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53266 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D BEST-TROSY' 2bp_amber.txt . 'restraint data' . 'CYANA and AMBER-derived modeling restraints' 53266 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53266 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 53266 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 53266 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53266 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D BEST-TROSY' . . . 53266 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 53266 1 3 $software_3 . . 53266 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 6 6 ARG H H 1 7.401 0.00 . 1 . . . . . 45 ARG H . 53266 1 2 . 1 . 1 6 6 ARG N N 15 121.276 0.00 . 1 . . . . . 45 ARG N . 53266 1 3 . 1 . 1 8 8 ALA H H 1 8.410 0.00 . 1 . . . . . 47 ALA H . 53266 1 4 . 1 . 1 8 8 ALA N N 15 123.259 0.00 . 1 . . . . . 47 ALA N . 53266 1 5 . 1 . 1 9 9 LYS H H 1 8.398 0.00 . 1 . . . . . 48 LYS H . 53266 1 6 . 1 . 1 9 9 LYS N N 15 115.053 0.00 . 1 . . . . . 48 LYS N . 53266 1 7 . 1 . 1 10 10 TRP H H 1 8.078 0.00 . 1 . . . . . 49 TRP H . 53266 1 8 . 1 . 1 10 10 TRP HE1 H 1 10.059 0.00 . 1 . . . . . 49 TRP HE1 . 53266 1 9 . 1 . 1 10 10 TRP N N 15 122.211 0.00 . 1 . . . . . 49 TRP N . 53266 1 10 . 1 . 1 10 10 TRP NE1 N 15 129.581 0.00 . 1 . . . . . 49 TRP NE1 . 53266 1 11 . 1 . 1 11 11 PHE H H 1 8.658 0.00 . 1 . . . . . 50 PHE H . 53266 1 12 . 1 . 1 11 11 PHE N N 15 120.334 0.00 . 1 . . . . . 50 PHE N . 53266 1 13 . 1 . 1 12 12 LEU H H 1 8.161 0.00 . 1 . . . . . 51 LEU H . 53266 1 14 . 1 . 1 12 12 LEU N N 15 120.502 0.00 . 1 . . . . . 51 LEU N . 53266 1 15 . 1 . 1 13 13 GLU H H 1 9.097 0.00 . 1 . . . . . 52 GLU H . 53266 1 16 . 1 . 1 13 13 GLU N N 15 121.323 0.00 . 1 . . . . . 52 GLU N . 53266 1 17 . 1 . 1 14 14 HIS H H 1 7.520 0.00 . 1 . . . . . 53 HIS H . 53266 1 18 . 1 . 1 14 14 HIS N N 15 115.092 0.00 . 1 . . . . . 53 HIS N . 53266 1 19 . 1 . 1 15 15 GLY H H 1 7.857 0.00 . 1 . . . . . 54 GLY H . 53266 1 20 . 1 . 1 15 15 GLY N N 15 106.595 0.00 . 1 . . . . . 54 GLY N . 53266 1 21 . 1 . 1 16 16 PHE H H 1 8.198 0.00 . 1 . . . . . 55 PHE H . 53266 1 22 . 1 . 1 16 16 PHE N N 15 118.409 0.00 . 1 . . . . . 55 PHE N . 53266 1 23 . 1 . 1 17 17 ASN H H 1 10.304 0.00 . 1 . . . . . 56 ASN H . 53266 1 24 . 1 . 1 17 17 ASN N N 15 120.275 0.00 . 1 . . . . . 56 ASN N . 53266 1 25 . 1 . 1 18 18 ILE H H 1 7.512 0.00 . 1 . . . . . 57 ILE H . 53266 1 26 . 1 . 1 18 18 ILE N N 15 109.815 0.00 . 1 . . . . . 57 ILE N . 53266 1 27 . 1 . 1 22 22 ASP H H 1 8.410 0.00 . 1 . . . . . 61 ASP H . 53266 1 28 . 1 . 1 22 22 ASP N N 15 129.152 0.00 . 1 . . . . . 61 ASP N . 53266 1 29 . 1 . 1 26 26 LYS H H 1 8.003 0.00 . 1 . . . . . 65 LYS H . 53266 1 30 . 1 . 1 26 26 LYS N N 15 114.863 0.00 . 1 . . . . . 65 LYS N . 53266 1 31 . 1 . 1 32 32 GLU H H 1 8.614 0.00 . 1 . . . . . 71 GLU H . 53266 1 32 . 1 . 1 32 32 GLU N N 15 119.290 0.00 . 1 . . . . . 71 GLU N . 53266 1 33 . 1 . 1 33 33 TRP H H 1 6.951 0.00 . 1 . . . . . 72 TRP H . 53266 1 34 . 1 . 1 33 33 TRP HE1 H 1 10.495 0.00 . 1 . . . . . 72 TRP HE1 . 53266 1 35 . 1 . 1 33 33 TRP N N 15 117.407 0.00 . 1 . . . . . 72 TRP N . 53266 1 36 . 1 . 1 33 33 TRP NE1 N 15 131.387 0.00 . 1 . . . . . 72 TRP NE1 . 53266 1 37 . 1 . 1 34 34 GLN H H 1 8.384 0.00 . 1 . . . . . 73 GLN H . 53266 1 38 . 1 . 1 34 34 GLN N N 15 122.690 0.00 . 1 . . . . . 73 GLN N . 53266 1 39 . 1 . 1 35 35 LYS H H 1 7.688 0.00 . 1 . . . . . 74 LYS H . 53266 1 40 . 1 . 1 35 35 LYS N N 15 118.159 0.00 . 1 . . . . . 74 LYS N . 53266 1 41 . 1 . 1 36 36 TYR H H 1 7.951 0.00 . 1 . . . . . 75 TYR H . 53266 1 42 . 1 . 1 36 36 TYR N N 15 118.517 0.00 . 1 . . . . . 75 TYR N . 53266 1 43 . 1 . 1 37 37 SER H H 1 8.074 0.00 . 1 . . . . . 76 SER H . 53266 1 44 . 1 . 1 37 37 SER N N 15 113.884 0.00 . 1 . . . . . 76 SER N . 53266 1 45 . 1 . 1 38 38 HIS H H 1 7.853 0.00 . 1 . . . . . 77 HIS H . 53266 1 46 . 1 . 1 38 38 HIS N N 15 115.872 0.00 . 1 . . . . . 77 HIS N . 53266 1 47 . 1 . 1 39 39 GLU H H 1 8.298 0.00 . 1 . . . . . 78 GLU H . 53266 1 48 . 1 . 1 39 39 GLU N N 15 120.173 0.00 . 1 . . . . . 78 GLU N . 53266 1 49 . 1 . 1 40 40 MET H H 1 8.516 0.00 . 1 . . . . . 79 MET H . 53266 1 50 . 1 . 1 40 40 MET N N 15 119.523 0.00 . 1 . . . . . 79 MET N . 53266 1 51 . 1 . 1 42 42 SER H H 1 8.688 0.00 . 1 . . . . . 81 SER H . 53266 1 52 . 1 . 1 42 42 SER N N 15 116.829 0.00 . 1 . . . . . 81 SER N . 53266 1 53 . 1 . 1 43 43 ASP H H 1 8.964 0.00 . 1 . . . . . 82 ASP H . 53266 1 54 . 1 . 1 43 43 ASP N N 15 122.152 0.00 . 1 . . . . . 82 ASP N . 53266 1 55 . 1 . 1 44 44 GLU H H 1 8.576 0.00 . 1 . . . . . 83 GLU H . 53266 1 56 . 1 . 1 44 44 GLU N N 15 119.187 0.00 . 1 . . . . . 83 GLU N . 53266 1 57 . 1 . 1 45 45 GLU H H 1 7.638 0.00 . 1 . . . . . 84 GLU H . 53266 1 58 . 1 . 1 45 45 GLU N N 15 121.694 0.00 . 1 . . . . . 84 GLU N . 53266 1 59 . 1 . 1 46 46 LYS H H 1 8.093 0.00 . 1 . . . . . 85 LYS H . 53266 1 60 . 1 . 1 46 46 LYS N N 15 117.752 0.00 . 1 . . . . . 85 LYS N . 53266 1 61 . 1 . 1 47 47 GLN H H 1 7.809 0.00 . 1 . . . . . 86 GLN H . 53266 1 62 . 1 . 1 47 47 GLN N N 15 115.410 0.00 . 1 . . . . . 86 GLN N . 53266 1 63 . 1 . 1 48 48 ARG H H 1 7.792 0.00 . 1 . . . . . 87 ARG H . 53266 1 64 . 1 . 1 48 48 ARG N N 15 121.911 0.00 . 1 . . . . . 87 ARG N . 53266 1 65 . 1 . 1 49 49 PHE H H 1 8.609 0.00 . 1 . . . . . 88 PHE H . 53266 1 66 . 1 . 1 49 49 PHE N N 15 119.285 0.00 . 1 . . . . . 88 PHE N . 53266 1 67 . 1 . 1 50 50 LEU H H 1 8.224 0.00 . 1 . . . . . 89 LEU H . 53266 1 68 . 1 . 1 50 50 LEU N N 15 119.044 0.00 . 1 . . . . . 89 LEU N . 53266 1 69 . 1 . 1 51 51 LYS H H 1 8.010 0.00 . 1 . . . . . 90 LYS H . 53266 1 70 . 1 . 1 51 51 LYS N N 15 121.025 0.00 . 1 . . . . . 90 LYS N . 53266 1 71 . 1 . 1 52 52 MET H H 1 7.869 0.00 . 1 . . . . . 91 MET H . 53266 1 72 . 1 . 1 52 52 MET N N 15 117.518 0.00 . 1 . . . . . 91 MET N . 53266 1 73 . 1 . 1 53 53 ILE H H 1 7.896 0.00 . 1 . . . . . 92 ILE H . 53266 1 74 . 1 . 1 53 53 ILE N N 15 120.831 0.00 . 1 . . . . . 92 ILE N . 53266 1 75 . 1 . 1 54 54 GLU H H 1 8.722 0.00 . 1 . . . . . 93 GLU H . 53266 1 76 . 1 . 1 54 54 GLU N N 15 124.672 0.00 . 1 . . . . . 93 GLU N . 53266 1 77 . 1 . 1 55 55 GLU H H 1 7.895 0.00 . 1 . . . . . 94 GLU H . 53266 1 78 . 1 . 1 55 55 GLU N N 15 117.068 0.00 . 1 . . . . . 94 GLU N . 53266 1 79 . 1 . 1 56 56 GLY H H 1 7.712 0.00 . 1 . . . . . 95 GLY H . 53266 1 80 . 1 . 1 56 56 GLY N N 15 105.240 0.00 . 1 . . . . . 95 GLY N . 53266 1 81 . 1 . 1 58 58 ASN H H 1 7.814 0.00 . 1 . . . . . 97 ASN H . 53266 1 82 . 1 . 1 58 58 ASN N N 15 115.413 0.00 . 1 . . . . . 97 ASN N . 53266 1 83 . 1 . 1 59 59 TYR H H 1 7.634 0.00 . 1 . . . . . 98 TYR H . 53266 1 84 . 1 . 1 59 59 TYR N N 15 112.968 0.00 . 1 . . . . . 98 TYR N . 53266 1 85 . 1 . 1 60 60 ALA H H 1 8.836 0.00 . 1 . . . . . 99 ALA H . 53266 1 86 . 1 . 1 60 60 ALA N N 15 121.197 0.00 . 1 . . . . . 99 ALA N . 53266 1 87 . 1 . 1 61 61 ILE H H 1 8.692 0.00 . 1 . . . . . 100 ILE H . 53266 1 88 . 1 . 1 61 61 ILE N N 15 120.222 0.00 . 1 . . . . . 100 ILE N . 53266 1 89 . 1 . 1 63 63 GLY H H 1 8.334 0.00 . 1 . . . . . 102 GLY H . 53266 1 90 . 1 . 1 63 63 GLY N N 15 106.733 0.00 . 1 . . . . . 102 GLY N . 53266 1 91 . 1 . 1 64 64 GLY H H 1 9.460 0.00 . 1 . . . . . 103 GLY H . 53266 1 92 . 1 . 1 64 64 GLY N N 15 112.085 0.00 . 1 . . . . . 103 GLY N . 53266 1 93 . 1 . 1 65 65 GLN H H 1 6.713 0.00 . 1 . . . . . 104 GLN H . 53266 1 94 . 1 . 1 65 65 GLN N N 15 118.822 0.00 . 1 . . . . . 104 GLN N . 53266 1 95 . 1 . 1 66 66 LYS H H 1 8.941 0.00 . 1 . . . . . 105 LYS H . 53266 1 96 . 1 . 1 66 66 LYS N N 15 117.426 0.00 . 1 . . . . . 105 LYS N . 53266 1 97 . 1 . 1 67 67 GLY H H 1 8.312 0.00 . 1 . . . . . 106 GLY H . 53266 1 98 . 1 . 1 67 67 GLY N N 15 106.132 0.00 . 1 . . . . . 106 GLY N . 53266 1 99 . 1 . 1 68 68 LEU H H 1 7.794 0.00 . 1 . . . . . 107 LEU H . 53266 1 100 . 1 . 1 68 68 LEU N N 15 121.673 0.00 . 1 . . . . . 107 LEU N . 53266 1 101 . 1 . 1 69 69 VAL H H 1 9.311 0.00 . 1 . . . . . 108 VAL H . 53266 1 102 . 1 . 1 69 69 VAL N N 15 123.442 0.00 . 1 . . . . . 108 VAL N . 53266 1 103 . 1 . 1 71 71 LEU H H 1 9.164 0.00 . 1 . . . . . 110 LEU H . 53266 1 104 . 1 . 1 71 71 LEU N N 15 128.683 0.00 . 1 . . . . . 110 LEU N . 53266 1 105 . 1 . 1 72 72 ASP H H 1 8.526 0.00 . 1 . . . . . 111 ASP H . 53266 1 106 . 1 . 1 72 72 ASP N N 15 125.308 0.00 . 1 . . . . . 111 ASP N . 53266 1 107 . 1 . 1 73 73 PHE H H 1 9.320 0.00 . 1 . . . . . 112 PHE H . 53266 1 108 . 1 . 1 73 73 PHE N N 15 123.938 0.00 . 1 . . . . . 112 PHE N . 53266 1 109 . 1 . 1 74 74 GLU H H 1 7.917 0.00 . 1 . . . . . 113 GLU H . 53266 1 110 . 1 . 1 74 74 GLU N N 15 124.101 0.00 . 1 . . . . . 113 GLU N . 53266 1 111 . 1 . 1 75 75 SER H H 1 8.648 0.00 . 1 . . . . . 114 SER H . 53266 1 112 . 1 . 1 75 75 SER N N 15 109.966 0.00 . 1 . . . . . 114 SER N . 53266 1 113 . 1 . 1 76 76 LYS H H 1 9.155 0.00 . 1 . . . . . 115 LYS H . 53266 1 114 . 1 . 1 76 76 LYS N N 15 130.796 0.00 . 1 . . . . . 115 LYS N . 53266 1 115 . 1 . 1 77 77 GLU H H 1 8.336 0.00 . 1 . . . . . 116 GLU H . 53266 1 116 . 1 . 1 77 77 GLU N N 15 119.323 0.00 . 1 . . . . . 116 GLU N . 53266 1 117 . 1 . 1 78 78 LYS H H 1 8.035 0.00 . 1 . . . . . 117 LYS H . 53266 1 118 . 1 . 1 78 78 LYS N N 15 121.436 0.00 . 1 . . . . . 117 LYS N . 53266 1 119 . 1 . 1 79 79 LEU H H 1 7.573 0.00 . 1 . . . . . 118 LEU H . 53266 1 120 . 1 . 1 79 79 LEU N N 15 119.660 0.00 . 1 . . . . . 118 LEU N . 53266 1 121 . 1 . 1 80 80 LYS H H 1 8.159 0.00 . 1 . . . . . 119 LYS H . 53266 1 122 . 1 . 1 80 80 LYS N N 15 118.439 0.00 . 1 . . . . . 119 LYS N . 53266 1 123 . 1 . 1 81 81 ALA H H 1 7.546 0.00 . 1 . . . . . 120 ALA H . 53266 1 124 . 1 . 1 81 81 ALA N N 15 120.602 0.00 . 1 . . . . . 120 ALA N . 53266 1 125 . 1 . 1 82 82 TRP H H 1 8.142 0.00 . 1 . . . . . 121 TRP H . 53266 1 126 . 1 . 1 82 82 TRP HE1 H 1 9.854 0.00 . 1 . . . . . 121 TRP HE1 . 53266 1 127 . 1 . 1 82 82 TRP N N 15 120.393 0.00 . 1 . . . . . 121 TRP N . 53266 1 128 . 1 . 1 82 82 TRP NE1 N 15 124.674 0.00 . 1 . . . . . 121 TRP NE1 . 53266 1 129 . 1 . 1 84 84 GLY H H 1 7.484 0.00 . 1 . . . . . 123 GLY H . 53266 1 130 . 1 . 1 84 84 GLY N N 15 112.585 0.00 . 1 . . . . . 123 GLY N . 53266 1 131 . 1 . 1 85 85 GLU H H 1 8.674 0.00 . 1 . . . . . 124 GLU H . 53266 1 132 . 1 . 1 85 85 GLU N N 15 120.422 0.00 . 1 . . . . . 124 GLU N . 53266 1 133 . 1 . 1 87 87 ALA H H 1 8.222 0.00 . 1 . . . . . 126 ALA H . 53266 1 134 . 1 . 1 87 87 ALA N N 15 124.888 0.00 . 1 . . . . . 126 ALA N . 53266 1 135 . 1 . 1 88 88 LEU H H 1 7.857 0.00 . 1 . . . . . 127 LEU H . 53266 1 136 . 1 . 1 88 88 LEU N N 15 119.830 0.00 . 1 . . . . . 127 LEU N . 53266 1 137 . 1 . 1 89 89 GLU H H 1 8.297 0.00 . 1 . . . . . 128 GLU H . 53266 1 138 . 1 . 1 89 89 GLU N N 15 118.272 0.00 . 1 . . . . . 128 GLU N . 53266 1 139 . 1 . 1 90 90 GLU H H 1 7.811 0.00 . 1 . . . . . 129 GLU H . 53266 1 140 . 1 . 1 90 90 GLU N N 15 118.630 0.00 . 1 . . . . . 129 GLU N . 53266 1 141 . 1 . 1 91 91 LEU H H 1 7.710 0.00 . 1 . . . . . 130 LEU H . 53266 1 142 . 1 . 1 91 91 LEU N N 15 120.995 0.00 . 1 . . . . . 130 LEU N . 53266 1 143 . 1 . 1 92 92 CYS H H 1 8.141 0.00 . 1 . . . . . 131 CYS H . 53266 1 144 . 1 . 1 92 92 CYS N N 15 113.699 0.00 . 1 . . . . . 131 CYS N . 53266 1 145 . 1 . 1 93 93 ARG H H 1 7.825 0.00 . 1 . . . . . 132 ARG H . 53266 1 146 . 1 . 1 93 93 ARG N N 15 119.714 0.00 . 1 . . . . . 132 ARG N . 53266 1 147 . 1 . 1 94 94 LYS H H 1 7.588 0.00 . 1 . . . . . 133 LYS H . 53266 1 148 . 1 . 1 94 94 LYS N N 15 117.822 0.00 . 1 . . . . . 133 LYS N . 53266 1 149 . 1 . 1 95 95 THR H H 1 7.797 0.00 . 1 . . . . . 134 THR H . 53266 1 150 . 1 . 1 95 95 THR N N 15 113.134 0.00 . 1 . . . . . 134 THR N . 53266 1 151 . 1 . 1 96 96 LEU H H 1 6.826 0.00 . 1 . . . . . 135 LEU H . 53266 1 152 . 1 . 1 96 96 LEU N N 15 124.081 0.00 . 1 . . . . . 135 LEU N . 53266 1 153 . 1 . 1 98 98 THR H H 1 9.435 0.00 . 1 . . . . . 137 THR H . 53266 1 154 . 1 . 1 98 98 THR N N 15 114.005 0.00 . 1 . . . . . 137 THR N . 53266 1 155 . 1 . 1 99 99 ASN H H 1 9.309 0.00 . 1 . . . . . 138 ASN H . 53266 1 156 . 1 . 1 99 99 ASN N N 15 119.396 0.00 . 1 . . . . . 138 ASN N . 53266 1 157 . 1 . 1 105 105 ILE H H 1 8.375 0.00 . 1 . . . . . 144 ILE H . 53266 1 158 . 1 . 1 105 105 ILE N N 15 118.575 0.00 . 1 . . . . . 144 ILE N . 53266 1 159 . 1 . 1 106 106 HIS H H 1 9.111 0.00 . 1 . . . . . 145 HIS H . 53266 1 160 . 1 . 1 106 106 HIS N N 15 126.358 0.00 . 1 . . . . . 145 HIS N . 53266 1 161 . 1 . 1 107 107 ILE H H 1 9.043 0.00 . 1 . . . . . 146 ILE H . 53266 1 162 . 1 . 1 107 107 ILE N N 15 122.064 0.00 . 1 . . . . . 146 ILE N . 53266 1 163 . 1 . 1 108 108 TYR H H 1 8.822 0.00 . 1 . . . . . 147 TYR H . 53266 1 164 . 1 . 1 108 108 TYR N N 15 129.906 0.00 . 1 . . . . . 147 TYR N . 53266 1 165 . 1 . 1 109 109 VAL H H 1 8.853 0.00 . 1 . . . . . 148 VAL H . 53266 1 166 . 1 . 1 109 109 VAL N N 15 115.442 0.00 . 1 . . . . . 148 VAL N . 53266 1 167 . 1 . 1 110 110 LEU H H 1 8.412 0.00 . 1 . . . . . 149 LEU H . 53266 1 168 . 1 . 1 110 110 LEU N N 15 118.895 0.00 . 1 . . . . . 149 LEU N . 53266 1 169 . 1 . 1 111 111 SER H H 1 8.996 0.00 . 1 . . . . . 150 SER H . 53266 1 170 . 1 . 1 111 111 SER N N 15 113.192 0.00 . 1 . . . . . 150 SER N . 53266 1 171 . 1 . 1 123 123 PHE H H 1 7.067 0.00 . 1 . . . . . 162 PHE H . 53266 1 172 . 1 . 1 123 123 PHE N N 15 109.361 0.00 . 1 . . . . . 162 PHE N . 53266 1 173 . 1 . 1 124 124 GLU H H 1 9.468 0.00 . 1 . . . . . 163 GLU H . 53266 1 174 . 1 . 1 124 124 GLU N N 15 119.432 0.00 . 1 . . . . . 163 GLU N . 53266 1 175 . 1 . 1 125 125 GLU H H 1 9.009 0.00 . 1 . . . . . 164 GLU H . 53266 1 176 . 1 . 1 125 125 GLU N N 15 121.062 0.00 . 1 . . . . . 164 GLU N . 53266 1 177 . 1 . 1 126 126 ASN H H 1 9.519 0.00 . 1 . . . . . 165 ASN H . 53266 1 178 . 1 . 1 126 126 ASN N N 15 128.212 0.00 . 1 . . . . . 165 ASN N . 53266 1 179 . 1 . 1 127 127 GLY H H 1 8.659 0.00 . 1 . . . . . 166 GLY H . 53266 1 180 . 1 . 1 127 127 GLY N N 15 103.112 0.00 . 1 . . . . . 166 GLY N . 53266 1 181 . 1 . 1 128 128 LYS H H 1 7.694 0.00 . 1 . . . . . 167 LYS H . 53266 1 182 . 1 . 1 128 128 LYS N N 15 120.650 0.00 . 1 . . . . . 167 LYS N . 53266 1 183 . 1 . 1 129 129 GLY H H 1 8.954 0.00 . 1 . . . . . 168 GLY H . 53266 1 184 . 1 . 1 129 129 GLY N N 15 112.046 0.00 . 1 . . . . . 168 GLY N . 53266 1 185 . 1 . 1 130 130 ILE H H 1 7.955 0.00 . 1 . . . . . 169 ILE H . 53266 1 186 . 1 . 1 130 130 ILE N N 15 114.369 0.00 . 1 . . . . . 169 ILE N . 53266 1 187 . 1 . 1 131 131 ILE H H 1 7.539 0.00 . 1 . . . . . 170 ILE H . 53266 1 188 . 1 . 1 131 131 ILE N N 15 119.938 0.00 . 1 . . . . . 170 ILE N . 53266 1 189 . 1 . 1 132 132 ASP H H 1 8.209 0.00 . 1 . . . . . 171 ASP H . 53266 1 190 . 1 . 1 132 132 ASP N N 15 127.860 0.00 . 1 . . . . . 171 ASP N . 53266 1 191 . 1 . 1 134 134 GLN H H 1 8.999 0.00 . 1 . . . . . 173 GLN H . 53266 1 192 . 1 . 1 134 134 GLN N N 15 125.976 0.00 . 1 . . . . . 173 GLN N . 53266 1 193 . 1 . 1 137 137 ASN H H 1 9.465 0.00 . 1 . . . . . 176 ASN H . 53266 1 194 . 1 . 1 137 137 ASN N N 15 115.112 0.00 . 1 . . . . . 176 ASN N . 53266 1 195 . 1 . 1 138 138 SER H H 1 8.255 0.00 . 1 . . . . . 177 SER H . 53266 1 196 . 1 . 1 138 138 SER N N 15 111.602 0.00 . 1 . . . . . 177 SER N . 53266 1 197 . 1 . 1 139 139 TYR H H 1 7.799 0.00 . 1 . . . . . 178 TYR H . 53266 1 198 . 1 . 1 139 139 TYR N N 15 115.142 0.00 . 1 . . . . . 178 TYR N . 53266 1 199 . 1 . 1 140 140 VAL H H 1 7.264 0.00 . 1 . . . . . 179 VAL H . 53266 1 200 . 1 . 1 140 140 VAL N N 15 108.377 0.00 . 1 . . . . . 179 VAL N . 53266 1 201 . 1 . 1 143 143 LEU H H 1 7.643 0.00 . 1 . . . . . 182 LEU H . 53266 1 202 . 1 . 1 143 143 LEU N N 15 119.918 0.00 . 1 . . . . . 182 LEU N . 53266 1 203 . 1 . 1 144 144 GLY H H 1 8.828 0.00 . 1 . . . . . 183 GLY H . 53266 1 204 . 1 . 1 144 144 GLY N N 15 112.051 0.00 . 1 . . . . . 183 GLY N . 53266 1 205 . 1 . 1 146 146 CYS H H 1 8.250 0.00 . 1 . . . . . 185 CYS H . 53266 1 206 . 1 . 1 146 146 CYS N N 15 120.490 0.00 . 1 . . . . . 185 CYS N . 53266 1 207 . 1 . 1 148 148 ASN H H 1 8.386 0.00 . 1 . . . . . 187 ASN H . 53266 1 208 . 1 . 1 148 148 ASN N N 15 123.060 0.00 . 1 . . . . . 187 ASN N . 53266 1 209 . 1 . 1 149 149 HIS H H 1 9.153 0.00 . 1 . . . . . 188 HIS H . 53266 1 210 . 1 . 1 149 149 HIS N N 15 128.714 0.00 . 1 . . . . . 188 HIS N . 53266 1 211 . 1 . 1 150 150 LEU H H 1 8.593 0.00 . 1 . . . . . 189 LEU H . 53266 1 212 . 1 . 1 150 150 LEU N N 15 126.052 0.00 . 1 . . . . . 189 LEU N . 53266 1 213 . 1 . 1 152 152 CYS H H 1 8.048 0.00 . 1 . . . . . 191 CYS H . 53266 1 214 . 1 . 1 152 152 CYS N N 15 122.251 0.00 . 1 . . . . . 191 CYS N . 53266 1 215 . 1 . 1 155 155 ASP H H 1 8.430 0.00 . 1 . . . . . 194 ASP H . 53266 1 216 . 1 . 1 155 155 ASP N N 15 124.462 0.00 . 1 . . . . . 194 ASP N . 53266 1 217 . 1 . 1 156 156 LYS H H 1 7.893 0.00 . 1 . . . . . 195 LYS H . 53266 1 218 . 1 . 1 156 156 LYS N N 15 117.813 0.00 . 1 . . . . . 195 LYS N . 53266 1 219 . 1 . 1 157 157 CYS H H 1 7.230 0.00 . 1 . . . . . 196 CYS H . 53266 1 220 . 1 . 1 157 157 CYS N N 15 122.721 0.00 . 1 . . . . . 196 CYS N . 53266 1 221 . 1 . 1 159 159 TRP H H 1 8.294 0.00 . 1 . . . . . 198 TRP H . 53266 1 222 . 1 . 1 159 159 TRP HE1 H 1 9.713 0.00 . 1 . . . . . 198 TRP HE1 . 53266 1 223 . 1 . 1 159 159 TRP N N 15 120.987 0.00 . 1 . . . . . 198 TRP N . 53266 1 224 . 1 . 1 159 159 TRP NE1 N 15 128.989 0.00 . 1 . . . . . 198 TRP NE1 . 53266 1 225 . 1 . 1 160 160 LYS H H 1 6.650 0.00 . 1 . . . . . 199 LYS H . 53266 1 226 . 1 . 1 160 160 LYS N N 15 120.253 0.00 . 1 . . . . . 199 LYS N . 53266 1 227 . 1 . 1 161 161 GLU H H 1 8.080 0.00 . 1 . . . . . 200 GLU H . 53266 1 228 . 1 . 1 161 161 GLU N N 15 117.033 0.00 . 1 . . . . . 200 GLU N . 53266 1 229 . 1 . 1 163 163 ASN H H 1 8.432 0.00 . 1 . . . . . 202 ASN H . 53266 1 230 . 1 . 1 163 163 ASN N N 15 117.752 0.00 . 1 . . . . . 202 ASN N . 53266 1 231 . 1 . 1 164 164 TYR H H 1 8.193 0.00 . 1 . . . . . 203 TYR H . 53266 1 232 . 1 . 1 164 164 TYR N N 15 130.196 0.00 . 1 . . . . . 203 TYR N . 53266 1 233 . 1 . 1 165 165 THR H H 1 7.976 0.00 . 1 . . . . . 204 THR H . 53266 1 234 . 1 . 1 165 165 THR N N 15 125.557 0.00 . 1 . . . . . 204 THR N . 53266 1 235 . 1 . 1 166 166 THR H H 1 8.030 0.00 . 1 . . . . . 205 THR H . 53266 1 236 . 1 . 1 166 166 THR N N 15 113.113 0.00 . 1 . . . . . 205 THR N . 53266 1 237 . 1 . 1 167 167 CYS H H 1 8.461 0.00 . 1 . . . . . 206 CYS H . 53266 1 238 . 1 . 1 167 167 CYS N N 15 116.133 0.00 . 1 . . . . . 206 CYS N . 53266 1 239 . 1 . 1 171 171 TYR H H 1 7.883 0.00 . 1 . . . . . 210 TYR H . 53266 1 240 . 1 . 1 171 171 TYR N N 15 123.868 0.00 . 1 . . . . . 210 TYR N . 53266 1 241 . 1 . 1 172 172 ASN H H 1 9.251 0.00 . 1 . . . . . 211 ASN H . 53266 1 242 . 1 . 1 172 172 ASN N N 15 115.674 0.00 . 1 . . . . . 211 ASN N . 53266 1 243 . 1 . 1 173 173 GLU H H 1 9.747 0.00 . 1 . . . . . 212 GLU H . 53266 1 244 . 1 . 1 173 173 GLU N N 15 122.191 0.00 . 1 . . . . . 212 GLU N . 53266 1 245 . 1 . 1 174 174 LEU H H 1 8.642 0.00 . 1 . . . . . 213 LEU H . 53266 1 246 . 1 . 1 174 174 LEU N N 15 124.894 0.00 . 1 . . . . . 213 LEU N . 53266 1 247 . 1 . 1 175 175 LYS H H 1 6.723 0.00 . 1 . . . . . 214 LYS H . 53266 1 248 . 1 . 1 175 175 LYS N N 15 124.477 0.00 . 1 . . . . . 214 LYS N . 53266 1 249 . 1 . 1 176 176 GLU H H 1 7.973 0.00 . 1 . . . . . 215 GLU H . 53266 1 250 . 1 . 1 176 176 GLU N N 15 114.893 0.00 . 1 . . . . . 215 GLU N . 53266 1 251 . 1 . 1 177 177 ILE H H 1 8.274 0.00 . 1 . . . . . 216 ILE H . 53266 1 252 . 1 . 1 177 177 ILE N N 15 122.443 0.00 . 1 . . . . . 216 ILE N . 53266 1 253 . 1 . 1 178 178 SER H H 1 8.683 0.00 . 1 . . . . . 217 SER H . 53266 1 254 . 1 . 1 178 178 SER N N 15 124.622 0.00 . 1 . . . . . 217 SER N . 53266 1 255 . 1 . 1 179 179 LYS H H 1 8.352 0.00 . 1 . . . . . 218 LYS H . 53266 1 256 . 1 . 1 179 179 LYS N N 15 123.290 0.00 . 1 . . . . . 218 LYS N . 53266 1 257 . 1 . 1 180 180 VAL H H 1 9.014 0.00 . 1 . . . . . 219 VAL H . 53266 1 258 . 1 . 1 180 180 VAL N N 15 120.576 0.00 . 1 . . . . . 219 VAL N . 53266 1 259 . 1 . 1 182 182 LEU H H 1 8.213 0.00 . 1 . . . . . 221 LEU H . 53266 1 260 . 1 . 1 182 182 LEU N N 15 129.343 0.00 . 1 . . . . . 221 LEU N . 53266 1 261 . 1 . 1 183 183 LYS H H 1 8.805 0.00 . 1 . . . . . 222 LYS H . 53266 1 262 . 1 . 1 183 183 LYS N N 15 118.261 0.00 . 1 . . . . . 222 LYS N . 53266 1 263 . 1 . 1 184 184 SER H H 1 7.858 0.00 . 1 . . . . . 223 SER H . 53266 1 264 . 1 . 1 184 184 SER N N 15 114.419 0.00 . 1 . . . . . 223 SER N . 53266 1 265 . 1 . 1 185 185 LEU H H 1 7.967 0.00 . 1 . . . . . 224 LEU H . 53266 1 266 . 1 . 1 185 185 LEU N N 15 124.707 0.00 . 1 . . . . . 224 LEU N . 53266 1 267 . 1 . 1 186 186 LEU H H 1 8.770 0.00 . 1 . . . . . 225 LEU H . 53266 1 268 . 1 . 1 186 186 LEU N N 15 118.568 0.00 . 1 . . . . . 225 LEU N . 53266 1 269 . 1 . 1 187 187 ARG H H 1 8.439 0.00 . 1 . . . . . 226 ARG H . 53266 1 270 . 1 . 1 187 187 ARG N N 15 119.318 0.00 . 1 . . . . . 226 ARG N . 53266 1 271 . 1 . 1 188 188 PHE H H 1 8.168 0.00 . 1 . . . . . 227 PHE H . 53266 1 272 . 1 . 1 188 188 PHE N N 15 122.913 0.00 . 1 . . . . . 227 PHE N . 53266 1 273 . 1 . 1 189 189 LEU H H 1 8.445 0.00 . 1 . . . . . 228 LEU H . 53266 1 274 . 1 . 1 189 189 LEU N N 15 119.316 0.00 . 1 . . . . . 228 LEU N . 53266 1 275 . 1 . 1 190 190 ALA H H 1 9.102 0.00 . 1 . . . . . 229 ALA H . 53266 1 276 . 1 . 1 190 190 ALA N N 15 123.522 0.00 . 1 . . . . . 229 ALA N . 53266 1 277 . 1 . 1 191 191 GLU H H 1 8.590 0.00 . 1 . . . . . 230 GLU H . 53266 1 278 . 1 . 1 191 191 GLU N N 15 121.678 0.00 . 1 . . . . . 230 GLU N . 53266 1 279 . 1 . 1 192 192 LYS H H 1 8.023 0.00 . 1 . . . . . 231 LYS H . 53266 1 280 . 1 . 1 192 192 LYS N N 15 116.515 0.00 . 1 . . . . . 231 LYS N . 53266 1 281 . 1 . 1 193 193 GLY H H 1 8.276 0.00 . 1 . . . . . 232 GLY H . 53266 1 282 . 1 . 1 193 193 GLY N N 15 104.392 0.00 . 1 . . . . . 232 GLY N . 53266 1 283 . 1 . 1 194 194 LYS H H 1 7.431 0.00 . 1 . . . . . 233 LYS H . 53266 1 284 . 1 . 1 194 194 LYS N N 15 122.356 0.00 . 1 . . . . . 233 LYS N . 53266 1 285 . 1 . 1 196 196 LEU H H 1 7.375 0.00 . 1 . . . . . 235 LEU H . 53266 1 286 . 1 . 1 196 196 LEU N N 15 118.024 0.00 . 1 . . . . . 235 LEU N . 53266 1 287 . 1 . 1 197 197 GLY H H 1 7.727 0.00 . 1 . . . . . 236 GLY H . 53266 1 288 . 1 . 1 197 197 GLY N N 15 107.307 0.00 . 1 . . . . . 236 GLY N . 53266 1 289 . 1 . 1 198 198 ILE H H 1 7.436 0.00 . 1 . . . . . 237 ILE H . 53266 1 290 . 1 . 1 198 198 ILE N N 15 122.354 0.00 . 1 . . . . . 237 ILE N . 53266 1 291 . 1 . 1 199 199 THR H H 1 8.992 0.00 . 1 . . . . . 238 THR H . 53266 1 292 . 1 . 1 199 199 THR N N 15 118.202 0.00 . 1 . . . . . 238 THR N . 53266 1 293 . 1 . 1 200 200 LEU H H 1 8.808 0.00 . 1 . . . . . 239 LEU H . 53266 1 294 . 1 . 1 200 200 LEU N N 15 125.302 0.00 . 1 . . . . . 239 LEU N . 53266 1 295 . 1 . 1 201 201 SER H H 1 7.958 0.00 . 1 . . . . . 240 SER H . 53266 1 296 . 1 . 1 201 201 SER N N 15 119.208 0.00 . 1 . . . . . 240 SER N . 53266 1 297 . 1 . 1 202 202 LYS H H 1 8.989 0.00 . 1 . . . . . 241 LYS H . 53266 1 298 . 1 . 1 202 202 LYS N N 15 123.207 0.00 . 1 . . . . . 241 LYS N . 53266 1 299 . 1 . 1 203 203 THR H H 1 8.291 0.00 . 1 . . . . . 242 THR H . 53266 1 300 . 1 . 1 203 203 THR N N 15 112.912 0.00 . 1 . . . . . 242 THR N . 53266 1 301 . 1 . 1 204 204 ALA H H 1 7.711 0.00 . 1 . . . . . 243 ALA H . 53266 1 302 . 1 . 1 204 204 ALA N N 15 124.912 0.00 . 1 . . . . . 243 ALA N . 53266 1 303 . 1 . 1 205 205 LYS H H 1 8.638 0.00 . 1 . . . . . 244 LYS H . 53266 1 304 . 1 . 1 205 205 LYS N N 15 118.727 0.00 . 1 . . . . . 244 LYS N . 53266 1 305 . 1 . 1 206 206 GLU H H 1 8.024 0.00 . 1 . . . . . 245 GLU H . 53266 1 306 . 1 . 1 206 206 GLU N N 15 117.628 0.00 . 1 . . . . . 245 GLU N . 53266 1 307 . 1 . 1 207 207 TRP H H 1 7.516 0.00 . 1 . . . . . 246 TRP H . 53266 1 308 . 1 . 1 207 207 TRP HE1 H 1 10.521 0.00 . 1 . . . . . 246 TRP HE1 . 53266 1 309 . 1 . 1 207 207 TRP N N 15 118.940 0.00 . 1 . . . . . 246 TRP N . 53266 1 310 . 1 . 1 207 207 TRP NE1 N 15 131.838 0.00 . 1 . . . . . 246 TRP NE1 . 53266 1 311 . 1 . 1 209 209 GLU H H 1 8.178 0.00 . 1 . . . . . 248 GLU H . 53266 1 312 . 1 . 1 209 209 GLU N N 15 115.045 0.00 . 1 . . . . . 248 GLU N . 53266 1 313 . 1 . 1 210 210 GLY H H 1 7.487 0.00 . 1 . . . . . 249 GLY H . 53266 1 314 . 1 . 1 210 210 GLY N N 15 108.242 0.00 . 1 . . . . . 249 GLY N . 53266 1 315 . 1 . 1 211 211 LYS H H 1 8.013 0.00 . 1 . . . . . 250 LYS H . 53266 1 316 . 1 . 1 211 211 LYS N N 15 120.258 0.00 . 1 . . . . . 250 LYS N . 53266 1 317 . 1 . 1 212 212 LYS H H 1 8.405 0.00 . 1 . . . . . 251 LYS H . 53266 1 318 . 1 . 1 212 212 LYS N N 15 123.928 0.00 . 1 . . . . . 251 LYS N . 53266 1 319 . 1 . 1 213 213 GLU H H 1 8.600 0.00 . 1 . . . . . 252 GLU H . 53266 1 320 . 1 . 1 213 213 GLU N N 15 122.976 0.00 . 1 . . . . . 252 GLU N . 53266 1 321 . 1 . 1 218 218 VAL H H 1 8.118 0.00 . 1 . . . . . 257 VAL H . 53266 1 322 . 1 . 1 218 218 VAL N N 15 123.087 0.00 . 1 . . . . . 257 VAL N . 53266 1 323 . 1 . 1 219 219 VAL H H 1 8.110 0.00 . 1 . . . . . 258 VAL H . 53266 1 324 . 1 . 1 219 219 VAL N N 15 124.234 0.00 . 1 . . . . . 258 VAL N . 53266 1 325 . 1 . 1 220 220 GLU H H 1 8.520 0.00 . 1 . . . . . 259 GLU H . 53266 1 326 . 1 . 1 220 220 GLU N N 15 124.080 0.00 . 1 . . . . . 259 GLU N . 53266 1 327 . 1 . 1 224 224 LEU H H 1 7.771 0.00 . 1 . . . . . 263 LEU H . 53266 1 328 . 1 . 1 224 224 LEU N N 15 122.719 0.00 . 1 . . . . . 263 LEU N . 53266 1 329 . 1 . 1 225 225 ARG H H 1 8.683 0.00 . 1 . . . . . 264 ARG H . 53266 1 330 . 1 . 1 225 225 ARG N N 15 118.792 0.00 . 1 . . . . . 264 ARG N . 53266 1 331 . 1 . 1 226 226 LYS H H 1 7.468 0.00 . 1 . . . . . 265 LYS H . 53266 1 332 . 1 . 1 226 226 LYS N N 15 115.796 0.00 . 1 . . . . . 265 LYS N . 53266 1 333 . 1 . 1 228 228 LEU H H 1 8.223 0.00 . 1 . . . . . 267 LEU H . 53266 1 334 . 1 . 1 228 228 LEU N N 15 118.605 0.00 . 1 . . . . . 267 LEU N . 53266 1 335 . 1 . 1 229 229 VAL H H 1 8.589 0.00 . 1 . . . . . 268 VAL H . 53266 1 336 . 1 . 1 229 229 VAL N N 15 119.122 0.00 . 1 . . . . . 268 VAL N . 53266 1 337 . 1 . 1 230 230 LYS H H 1 7.296 0.00 . 1 . . . . . 269 LYS H . 53266 1 338 . 1 . 1 230 230 LYS N N 15 119.551 0.00 . 1 . . . . . 269 LYS N . 53266 1 339 . 1 . 1 231 231 ARG H H 1 7.283 0.00 . 1 . . . . . 270 ARG H . 53266 1 340 . 1 . 1 231 231 ARG N N 15 115.351 0.00 . 1 . . . . . 270 ARG N . 53266 1 341 . 1 . 1 232 232 ASP H H 1 6.924 0.00 . 1 . . . . . 271 ASP H . 53266 1 342 . 1 . 1 232 232 ASP N N 15 121.871 0.00 . 1 . . . . . 271 ASP N . 53266 1 343 . 1 . 1 233 233 SER H H 1 8.815 0.00 . 1 . . . . . 272 SER H . 53266 1 344 . 1 . 1 233 233 SER N N 15 118.812 0.00 . 1 . . . . . 272 SER N . 53266 1 345 . 1 . 1 234 234 GLY H H 1 8.957 0.00 . 1 . . . . . 273 GLY H . 53266 1 346 . 1 . 1 234 234 GLY N N 15 111.558 0.00 . 1 . . . . . 273 GLY N . 53266 1 347 . 1 . 1 235 235 LYS H H 1 7.860 0.00 . 1 . . . . . 274 LYS H . 53266 1 348 . 1 . 1 235 235 LYS N N 15 121.397 0.00 . 1 . . . . . 274 LYS N . 53266 1 349 . 1 . 1 237 237 VAL H H 1 8.972 0.00 . 1 . . . . . 276 VAL H . 53266 1 350 . 1 . 1 237 237 VAL N N 15 122.447 0.00 . 1 . . . . . 276 VAL N . 53266 1 351 . 1 . 1 238 238 GLU H H 1 9.347 0.00 . 1 . . . . . 277 GLU H . 53266 1 352 . 1 . 1 238 238 GLU N N 15 117.654 0.00 . 1 . . . . . 277 GLU N . 53266 1 353 . 1 . 1 239 239 LYS H H 1 7.087 0.00 . 1 . . . . . 278 LYS H . 53266 1 354 . 1 . 1 239 239 LYS N N 15 119.161 0.00 . 1 . . . . . 278 LYS N . 53266 1 355 . 1 . 1 240 240 ILE H H 1 8.061 0.00 . 1 . . . . . 279 ILE H . 53266 1 356 . 1 . 1 240 240 ILE N N 15 122.631 0.00 . 1 . . . . . 279 ILE N . 53266 1 357 . 1 . 1 241 241 LYS H H 1 8.162 0.00 . 1 . . . . . 280 LYS H . 53266 1 358 . 1 . 1 241 241 LYS N N 15 116.665 0.00 . 1 . . . . . 280 LYS N . 53266 1 359 . 1 . 1 242 242 GLU H H 1 7.321 0.00 . 1 . . . . . 281 GLU H . 53266 1 360 . 1 . 1 242 242 GLU N N 15 118.388 0.00 . 1 . . . . . 281 GLU N . 53266 1 361 . 1 . 1 243 243 GLU H H 1 8.350 0.00 . 1 . . . . . 282 GLU H . 53266 1 362 . 1 . 1 243 243 GLU N N 15 119.625 0.00 . 1 . . . . . 282 GLU N . 53266 1 363 . 1 . 1 244 244 ILE H H 1 8.353 0.00 . 1 . . . . . 283 ILE H . 53266 1 364 . 1 . 1 244 244 ILE N N 15 117.230 0.00 . 1 . . . . . 283 ILE N . 53266 1 365 . 1 . 1 245 245 CYS H H 1 8.422 0.00 . 1 . . . . . 284 CYS H . 53266 1 366 . 1 . 1 245 245 CYS N N 15 114.033 0.00 . 1 . . . . . 284 CYS N . 53266 1 367 . 1 . 1 246 246 THR H H 1 7.677 0.00 . 1 . . . . . 285 THR H . 53266 1 368 . 1 . 1 246 246 THR N N 15 109.973 0.00 . 1 . . . . . 285 THR N . 53266 1 369 . 1 . 1 247 247 LYS H H 1 7.060 0.00 . 1 . . . . . 286 LYS H . 53266 1 370 . 1 . 1 247 247 LYS N N 15 122.536 0.00 . 1 . . . . . 286 LYS N . 53266 1 371 . 1 . 1 256 256 ILE H H 1 8.064 0.00 . 1 . . . . . 295 ILE H . 53266 1 372 . 1 . 1 256 256 ILE N N 15 115.884 0.00 . 1 . . . . . 295 ILE N . 53266 1 373 . 1 . 1 257 257 ILE H H 1 8.586 0.00 . 1 . . . . . 296 ILE H . 53266 1 374 . 1 . 1 257 257 ILE N N 15 116.219 0.00 . 1 . . . . . 296 ILE N . 53266 1 375 . 1 . 1 258 258 CYS H H 1 7.505 0.00 . 1 . . . . . 297 CYS H . 53266 1 376 . 1 . 1 258 258 CYS N N 15 116.147 0.00 . 1 . . . . . 297 CYS N . 53266 1 377 . 1 . 1 259 259 GLU H H 1 7.539 0.00 . 1 . . . . . 298 GLU H . 53266 1 378 . 1 . 1 259 259 GLU N N 15 116.157 0.00 . 1 . . . . . 298 GLU N . 53266 1 379 . 1 . 1 260 260 ASN H H 1 7.021 0.00 . 1 . . . . . 299 ASN H . 53266 1 380 . 1 . 1 260 260 ASN HD22 H 1 7.419 0.00 . 1 . . . . . 299 ASN HD22 . 53266 1 381 . 1 . 1 260 260 ASN N N 15 113.548 0.00 . 1 . . . . . 299 ASN N . 53266 1 382 . 1 . 1 260 260 ASN ND2 N 15 111.424 0.00 . 1 . . . . . 299 ASN ND2 . 53266 1 383 . 1 . 1 261 261 LYS H H 1 8.134 0.00 . 1 . . . . . 300 LYS H . 53266 1 384 . 1 . 1 261 261 LYS N N 15 117.753 0.00 . 1 . . . . . 300 LYS N . 53266 1 385 . 1 . 1 262 262 THR H H 1 8.452 0.00 . 1 . . . . . 301 THR H . 53266 1 386 . 1 . 1 262 262 THR N N 15 108.410 0.00 . 1 . . . . . 301 THR N . 53266 1 387 . 1 . 1 263 263 TYR H H 1 9.769 0.00 . 1 . . . . . 302 TYR H . 53266 1 388 . 1 . 1 263 263 TYR N N 15 122.848 0.00 . 1 . . . . . 302 TYR N . 53266 1 389 . 1 . 1 264 264 ALA H H 1 8.840 0.00 . 1 . . . . . 303 ALA H . 53266 1 390 . 1 . 1 264 264 ALA N N 15 121.381 0.00 . 1 . . . . . 303 ALA N . 53266 1 391 . 1 . 1 265 265 ASP H H 1 7.799 0.00 . 1 . . . . . 304 ASP H . 53266 1 392 . 1 . 1 265 265 ASP N N 15 117.197 0.00 . 1 . . . . . 304 ASP N . 53266 1 393 . 1 . 1 267 267 ASN H H 1 8.051 0.00 . 1 . . . . . 306 ASN H . 53266 1 394 . 1 . 1 267 267 ASN N N 15 117.800 0.00 . 1 . . . . . 306 ASN N . 53266 1 395 . 1 . 1 268 268 ILE H H 1 7.755 0.00 . 1 . . . . . 307 ILE H . 53266 1 396 . 1 . 1 268 268 ILE N N 15 119.352 0.00 . 1 . . . . . 307 ILE N . 53266 1 397 . 1 . 1 269 269 ASP H H 1 7.937 0.00 . 1 . . . . . 308 ASP H . 53266 1 398 . 1 . 1 269 269 ASP N N 15 123.421 0.00 . 1 . . . . . 308 ASP N . 53266 1 399 . 1 . 1 270 270 ARG H H 1 9.897 0.00 . 1 . . . . . 309 ARG H . 53266 1 400 . 1 . 1 270 270 ARG N N 15 121.695 0.00 . 1 . . . . . 309 ARG N . 53266 1 401 . 1 . 1 271 271 SER H H 1 9.562 0.00 . 1 . . . . . 310 SER H . 53266 1 402 . 1 . 1 271 271 SER N N 15 113.533 0.00 . 1 . . . . . 310 SER N . 53266 1 403 . 1 . 1 272 272 ARG H H 1 7.785 0.00 . 1 . . . . . 311 ARG H . 53266 1 404 . 1 . 1 272 272 ARG N N 15 129.292 0.00 . 1 . . . . . 311 ARG N . 53266 1 405 . 1 . 1 273 273 GLY H H 1 8.054 0.00 . 1 . . . . . 312 GLY H . 53266 1 406 . 1 . 1 273 273 GLY N N 15 110.031 0.00 . 1 . . . . . 312 GLY N . 53266 1 407 . 1 . 1 274 274 ASP H H 1 8.519 0.00 . 1 . . . . . 313 ASP H . 53266 1 408 . 1 . 1 274 274 ASP N N 15 119.949 0.00 . 1 . . . . . 313 ASP N . 53266 1 409 . 1 . 1 275 275 TRP H H 1 7.991 0.00 . 1 . . . . . 314 TRP H . 53266 1 410 . 1 . 1 275 275 TRP N N 15 118.499 0.00 . 1 . . . . . 314 TRP N . 53266 1 411 . 1 . 1 276 276 HIS H H 1 8.488 0.00 . 1 . . . . . 315 HIS H . 53266 1 412 . 1 . 1 276 276 HIS N N 15 113.913 0.00 . 1 . . . . . 315 HIS N . 53266 1 413 . 1 . 1 278 278 ILE H H 1 8.834 0.00 . 1 . . . . . 317 ILE H . 53266 1 414 . 1 . 1 278 278 ILE N N 15 119.791 0.00 . 1 . . . . . 317 ILE N . 53266 1 415 . 1 . 1 279 279 LEU H H 1 8.228 0.00 . 1 . . . . . 318 LEU H . 53266 1 416 . 1 . 1 279 279 LEU N N 15 119.230 0.00 . 1 . . . . . 318 LEU N . 53266 1 417 . 1 . 1 280 280 TYR H H 1 7.537 0.00 . 1 . . . . . 319 TYR H . 53266 1 418 . 1 . 1 280 280 TYR N N 15 117.379 0.00 . 1 . . . . . 319 TYR N . 53266 1 419 . 1 . 1 281 281 LEU H H 1 8.783 0.00 . 1 . . . . . 320 LEU H . 53266 1 420 . 1 . 1 281 281 LEU N N 15 121.194 0.00 . 1 . . . . . 320 LEU N . 53266 1 421 . 1 . 1 282 282 MET H H 1 8.939 0.00 . 1 . . . . . 321 MET H . 53266 1 422 . 1 . 1 282 282 MET N N 15 119.131 0.00 . 1 . . . . . 321 MET N . 53266 1 423 . 1 . 1 285 285 GLY H H 1 7.676 0.00 . 1 . . . . . 324 GLY H . 53266 1 424 . 1 . 1 285 285 GLY N N 15 106.988 0.00 . 1 . . . . . 324 GLY N . 53266 1 425 . 1 . 1 286 286 VAL H H 1 8.255 0.00 . 1 . . . . . 325 VAL H . 53266 1 426 . 1 . 1 286 286 VAL N N 15 124.269 0.00 . 1 . . . . . 325 VAL N . 53266 1 427 . 1 . 1 287 287 THR H H 1 8.043 0.00 . 1 . . . . . 326 THR H . 53266 1 428 . 1 . 1 287 287 THR N N 15 110.750 0.00 . 1 . . . . . 326 THR N . 53266 1 429 . 1 . 1 288 288 ASP H H 1 7.622 0.00 . 1 . . . . . 327 ASP H . 53266 1 430 . 1 . 1 288 288 ASP N N 15 121.152 0.00 . 1 . . . . . 327 ASP N . 53266 1 431 . 1 . 1 290 290 ASP H H 1 8.266 0.00 . 1 . . . . . 329 ASP H . 53266 1 432 . 1 . 1 290 290 ASP N N 15 116.173 0.00 . 1 . . . . . 329 ASP N . 53266 1 433 . 1 . 1 291 291 LYS H H 1 7.401 0.00 . 1 . . . . . 330 LYS H . 53266 1 434 . 1 . 1 291 291 LYS N N 15 121.012 0.00 . 1 . . . . . 330 LYS N . 53266 1 435 . 1 . 1 292 292 ILE H H 1 7.780 0.00 . 1 . . . . . 331 ILE H . 53266 1 436 . 1 . 1 292 292 ILE N N 15 116.756 0.00 . 1 . . . . . 331 ILE N . 53266 1 437 . 1 . 1 293 293 LEU H H 1 8.111 0.00 . 1 . . . . . 332 LEU H . 53266 1 438 . 1 . 1 293 293 LEU N N 15 116.564 0.00 . 1 . . . . . 332 LEU N . 53266 1 439 . 1 . 1 294 294 GLU H H 1 7.119 0.00 . 1 . . . . . 333 GLU H . 53266 1 440 . 1 . 1 294 294 GLU N N 15 115.716 0.00 . 1 . . . . . 333 GLU N . 53266 1 441 . 1 . 1 295 295 LEU H H 1 7.409 0.00 . 1 . . . . . 334 LEU H . 53266 1 442 . 1 . 1 295 295 LEU N N 15 118.314 0.00 . 1 . . . . . 334 LEU N . 53266 1 443 . 1 . 1 296 296 LEU H H 1 7.237 0.00 . 1 . . . . . 335 LEU H . 53266 1 444 . 1 . 1 296 296 LEU N N 15 119.400 0.00 . 1 . . . . . 335 LEU N . 53266 1 445 . 1 . 1 298 298 ARG H H 1 8.519 0.00 . 1 . . . . . 337 ARG H . 53266 1 446 . 1 . 1 298 298 ARG N N 15 115.381 0.00 . 1 . . . . . 337 ARG N . 53266 1 447 . 1 . 1 299 299 ASP H H 1 8.101 0.00 . 1 . . . . . 338 ASP H . 53266 1 448 . 1 . 1 299 299 ASP N N 15 112.638 0.00 . 1 . . . . . 338 ASP N . 53266 1 449 . 1 . 1 300 300 SER H H 1 7.626 0.00 . 1 . . . . . 339 SER H . 53266 1 450 . 1 . 1 300 300 SER N N 15 112.864 0.00 . 1 . . . . . 339 SER N . 53266 1 451 . 1 . 1 302 302 ALA H H 1 8.498 0.00 . 1 . . . . . 341 ALA H . 53266 1 452 . 1 . 1 302 302 ALA N N 15 118.369 0.00 . 1 . . . . . 341 ALA N . 53266 1 453 . 1 . 1 303 303 LYS H H 1 7.446 0.00 . 1 . . . . . 342 LYS H . 53266 1 454 . 1 . 1 303 303 LYS N N 15 115.707 0.00 . 1 . . . . . 342 LYS N . 53266 1 455 . 1 . 1 304 304 GLU H H 1 8.121 0.00 . 1 . . . . . 343 GLU H . 53266 1 456 . 1 . 1 304 304 GLU N N 15 120.940 0.00 . 1 . . . . . 343 GLU N . 53266 1 457 . 1 . 1 305 305 ASN H H 1 8.929 0.00 . 1 . . . . . 344 ASN H . 53266 1 458 . 1 . 1 305 305 ASN N N 15 124.706 0.00 . 1 . . . . . 344 ASN N . 53266 1 459 . 1 . 1 306 306 GLU H H 1 10.709 0.00 . 1 . . . . . 345 GLU H . 53266 1 460 . 1 . 1 306 306 GLU N N 15 127.750 0.00 . 1 . . . . . 345 GLU N . 53266 1 461 . 1 . 1 307 307 LYS H H 1 9.010 0.00 . 1 . . . . . 346 LYS H . 53266 1 462 . 1 . 1 307 307 LYS N N 15 122.750 0.00 . 1 . . . . . 346 LYS N . 53266 1 463 . 1 . 1 308 308 TRP H H 1 7.723 0.00 . 1 . . . . . 347 TRP H . 53266 1 464 . 1 . 1 308 308 TRP HE1 H 1 10.872 0.00 . 1 . . . . . 347 TRP HE1 . 53266 1 465 . 1 . 1 308 308 TRP N N 15 121.251 0.00 . 1 . . . . . 347 TRP N . 53266 1 466 . 1 . 1 308 308 TRP NE1 N 15 129.836 0.00 . 1 . . . . . 347 TRP NE1 . 53266 1 467 . 1 . 1 309 309 ASN H H 1 6.636 0.00 . 1 . . . . . 348 ASN H . 53266 1 468 . 1 . 1 309 309 ASN N N 15 117.185 0.00 . 1 . . . . . 348 ASN N . 53266 1 469 . 1 . 1 310 310 THR H H 1 8.586 0.00 . 1 . . . . . 349 THR H . 53266 1 470 . 1 . 1 310 310 THR N N 15 118.592 0.00 . 1 . . . . . 349 THR N . 53266 1 471 . 1 . 1 311 311 GLN H H 1 7.672 0.00 . 1 . . . . . 350 GLN H . 53266 1 472 . 1 . 1 311 311 GLN N N 15 121.426 0.00 . 1 . . . . . 350 GLN N . 53266 1 473 . 1 . 1 312 312 LYS H H 1 7.537 0.00 . 1 . . . . . 351 LYS H . 53266 1 474 . 1 . 1 312 312 LYS N N 15 119.389 0.00 . 1 . . . . . 351 LYS N . 53266 1 475 . 1 . 1 313 313 TYR H H 1 7.889 0.00 . 1 . . . . . 352 TYR H . 53266 1 476 . 1 . 1 313 313 TYR N N 15 117.813 0.00 . 1 . . . . . 352 TYR N . 53266 1 477 . 1 . 1 314 314 PHE H H 1 8.850 0.00 . 1 . . . . . 353 PHE H . 53266 1 478 . 1 . 1 314 314 PHE N N 15 124.086 0.00 . 1 . . . . . 353 PHE N . 53266 1 479 . 1 . 1 315 315 VAL H H 1 8.463 0.00 . 1 . . . . . 354 VAL H . 53266 1 480 . 1 . 1 315 315 VAL N N 15 117.365 0.00 . 1 . . . . . 354 VAL N . 53266 1 481 . 1 . 1 316 316 ILE H H 1 8.088 0.00 . 1 . . . . . 355 ILE H . 53266 1 482 . 1 . 1 316 316 ILE N N 15 120.281 0.00 . 1 . . . . . 355 ILE N . 53266 1 483 . 1 . 1 317 317 THR H H 1 7.770 0.00 . 1 . . . . . 356 THR H . 53266 1 484 . 1 . 1 317 317 THR N N 15 118.480 0.00 . 1 . . . . . 356 THR N . 53266 1 485 . 1 . 1 318 318 LEU H H 1 8.676 0.00 . 1 . . . . . 357 LEU H . 53266 1 486 . 1 . 1 318 318 LEU N N 15 119.569 0.00 . 1 . . . . . 357 LEU N . 53266 1 487 . 1 . 1 319 319 SER H H 1 8.340 0.00 . 1 . . . . . 358 SER H . 53266 1 488 . 1 . 1 319 319 SER N N 15 113.160 0.00 . 1 . . . . . 358 SER N . 53266 1 489 . 1 . 1 320 320 LYS H H 1 8.554 0.00 . 1 . . . . . 359 LYS H . 53266 1 490 . 1 . 1 320 320 LYS N N 15 122.412 0.00 . 1 . . . . . 359 LYS N . 53266 1 491 . 1 . 1 321 321 ALA H H 1 8.750 0.00 . 1 . . . . . 360 ALA H . 53266 1 492 . 1 . 1 321 321 ALA N N 15 124.036 0.00 . 1 . . . . . 360 ALA N . 53266 1 493 . 1 . 1 322 322 TRP HE1 H 1 10.057 0.00 . 1 . . . . . 361 TRP HE1 . 53266 1 494 . 1 . 1 322 322 TRP NE1 N 15 127.002 0.00 . 1 . . . . . 361 TRP NE1 . 53266 1 495 . 1 . 1 323 323 SER H H 1 7.669 0.00 . 1 . . . . . 362 SER H . 53266 1 496 . 1 . 1 323 323 SER N N 15 112.534 0.00 . 1 . . . . . 362 SER N . 53266 1 497 . 1 . 1 324 324 VAL H H 1 7.272 0.00 . 1 . . . . . 363 VAL H . 53266 1 498 . 1 . 1 324 324 VAL N N 15 120.602 0.00 . 1 . . . . . 363 VAL N . 53266 1 499 . 1 . 1 325 325 VAL H H 1 8.402 0.00 . 1 . . . . . 364 VAL H . 53266 1 500 . 1 . 1 325 325 VAL N N 15 122.097 0.00 . 1 . . . . . 364 VAL N . 53266 1 501 . 1 . 1 326 326 LYS H H 1 8.692 0.00 . 1 . . . . . 365 LYS H . 53266 1 502 . 1 . 1 326 326 LYS N N 15 121.071 0.00 . 1 . . . . . 365 LYS N . 53266 1 503 . 1 . 1 327 327 LYS H H 1 6.892 0.00 . 1 . . . . . 366 LYS H . 53266 1 504 . 1 . 1 327 327 LYS N N 15 116.906 0.00 . 1 . . . . . 366 LYS N . 53266 1 505 . 1 . 1 328 328 TYR H H 1 7.581 0.00 . 1 . . . . . 367 TYR H . 53266 1 506 . 1 . 1 328 328 TYR N N 15 122.062 0.00 . 1 . . . . . 367 TYR N . 53266 1 507 . 1 . 1 329 329 LEU H H 1 8.389 0.00 . 1 . . . . . 368 LEU H . 53266 1 508 . 1 . 1 329 329 LEU N N 15 121.810 0.00 . 1 . . . . . 368 LEU N . 53266 1 509 . 1 . 1 330 330 GLU H H 1 7.750 0.00 . 1 . . . . . 369 GLU H . 53266 1 510 . 1 . 1 330 330 GLU N N 15 119.352 0.00 . 1 . . . . . 369 GLU N . 53266 1 511 . 1 . 1 331 331 ALA H H 1 7.514 0.00 . 1 . . . . . 370 ALA H . 53266 1 512 . 1 . 1 331 331 ALA N N 15 121.417 0.00 . 1 . . . . . 370 ALA N . 53266 1 stop_ save_