data_19301 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19301 _Entry.Title ; Redox-linked domain movements in the catalytic cycle of cytochrome P450 reductase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-17 _Entry.Accession_date 2013-06-17 _Entry.Last_release_date 2014-02-13 _Entry.Original_release_date 2014-02-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'NADPH-cytochrome P450 reductase' _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.Entry_ID 1 Wei-Cheng Huang . . . 19301 2 Jacqueline Ellis . . . 19301 3 Igor Barsukov . L. . 19301 4 Peter Moody . 'C. E.' . 19301 5 Emma Raven . L. . 19301 6 Gordon Robert . 'C. K.' . 19301 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19301 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 523 19301 '15N chemical shifts' 181 19301 '1H chemical shifts' 181 19301 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 . . 2014-02-13 2013-06-17 original author . 19301 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19301 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23911089 _Citation.Full_citation . _Citation.Title 'Redox-linked domain movements in the catalytic cycle of cytochrome p450 reductase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 21 _Citation.Journal_issue 9 _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 1581 _Citation.Page_last 1589 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Wei-Cheng Huang . . . 19301 1 2 Jacqueline Ellis . . . 19301 1 3 Peter Moody . C.E. . 19301 1 4 Emma Raven . L. . 19301 1 5 Gordon Roberts . C.K. . 19301 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cytochrome P450 reductase' 19301 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19301 _Assembly.ID 1 _Assembly.Name CPR _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 70827.4 _Assembly.Enzyme_commission_number 1.6.2.4 _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 CPR 1 $CPR A . yes native no no . flavoprotein . 19301 1 2 FMN 2 $entity_FMN A . no native no no . cofactor . 19301 1 3 FAD 3 $entity_FAD A . no native no no . cofactor . 19301 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'This CPR enzyme is required for electron transfer from NADPH to cytochrome P450.' 19301 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CPR _Entity.Sf_category entity _Entity.Sf_framecode CPR _Entity.Entry_ID 19301 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CPR _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 ; VRESSFVEKMKKTGRNIIVF YGSQTGTAEEFANRLSKDAH RYGMRGMSADPEEYDLADLS SLPEIDNALVVFCMATYGEG DPTDNAQDFYDWLQETDVDL SGVKFAVFGLGNKTYEHFNA MGKYVDKRLEQLGAQRIFEL GLGDDDGNLEEDFITWREQF WPAVCEHFGVEATGEESSIR QYELVVHTDIDAAKVYMGEM GRLKSYENQKPPFDAKNPFL AAVTTNRKLNQGTERHLMHL ELDISDSKIRYESGDHVAVY PANDSALVNQLGKILGADLD VVMSLNNLDEESNKKHPFPC PTSYRTALTYYLDITNPPRT NVLYELAQYASEPSEQELLR KMASSSGEGKELYLSWVVEA RRHILAILQDCPSLRPPIDH LCELLPRLQARYYSIASSSK VHPNSVHICAVVVEYETKAG RINKGVATNWLRAKEPAGEN GGRALVPMFVRKSQFRLPFK ATTPVIMVGPGTGVAPFIGF IQERAWLRQQGKEVGETLLY YGCRRSDEDYLYREELAQFH RDGALTQLNVAFSREQSHKV YVQHLLKQDREHLWKLIEGG AHIYVCGDARNMARDVQNTF YDIVAELGAMEHAQAVDYIK KLMTKGRYSLDVWS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This is the cytoplasmic globular domain of a membrane human fibroblast CPR lacking the N-terminal 63 a.a. membrane-anchoring region.' _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 614 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'Human fibroblast CPR lacking the N-terminal 63 a.a. membrane-anchoring region' _Entity.EC_number 1.6.2.4 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 70827.4 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Two cofactors (FMN and FAD) included.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProt P16435 . "NADPH-cytochrome P450 reductase" . . . . . . . . . . . . . . 19301 1 2 no PDB 3QE2 . "Crystal Structure Of Human Nadph-Cytochrome P450 Reductase" . . . . . 100.00 618 99.67 99.67 0.00e+00 . . . . 19301 1 3 no PDB 3QFC . "Crystal Structure Of Human Nadph-Cytochrome P450 (V492e Mutant)" . . . . . 100.00 618 99.51 99.51 0.00e+00 . . . . 19301 1 4 no PDB 3QFR . "Crystal Structure Of Human Nadph-Cytochrome P450 Reductase (R457h Mutant)" . . . . . 100.00 618 99.84 99.84 0.00e+00 . . . . 19301 1 5 no PDB 3QFS . "Crystal Structure Of Nadph-Cytochrome P450 Reductase (FadNADPH Domain)" . . . . . 72.64 458 98.21 98.43 0.00e+00 . . . . 19301 1 6 no PDB 3QFT . "Crystal Structure Of Nadph-Cytochrome P450 Reductase (FadNADPH DOMAIN And R457h Mutant)" . . . . . 72.64 458 97.98 98.21 0.00e+00 . . . . 19301 1 7 no DBJ BAB18572 . "NADPH-cytochrome P-450 reductase [Homo sapiens]" . . . . . 100.00 677 99.67 99.84 0.00e+00 . . . . 19301 1 8 no DBJ BAD93111 . "Hypothetical protein DKFZp686G04235 variant [Homo sapiens]" . . . . . 100.00 686 100.00 100.00 0.00e+00 . . . . 19301 1 9 no DBJ BAE72975 . "hypothetical protein [Macaca fascicularis]" . . . . . 98.53 605 99.34 99.83 0.00e+00 . . . . 19301 1 10 no DBJ BAF83218 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 680 99.67 99.84 0.00e+00 . . . . 19301 1 11 no DBJ BAG35442 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 680 99.84 100.00 0.00e+00 . . . . 19301 1 12 no EMBL CAH56151 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 680 100.00 100.00 0.00e+00 . . . . 19301 1 13 no GB AAB21814 . "cytochrome P450 reductase, partial [Homo sapiens]" . . . . . 100.00 676 99.35 99.35 0.00e+00 . . . . 19301 1 14 no GB AAD56649 . "OR [Cloning vector pCS512]" . . . . . 100.00 677 99.02 99.67 0.00e+00 . . . . 19301 1 15 no GB AAF07050 . "NADPH-cytochrome P450 reductase [Expression vector pCS316]" . . . . . 100.00 677 99.02 99.67 0.00e+00 . . . . 19301 1 16 no GB AAF07052 . "human NADPH-cytochrome P450 reductase [Expression vector pSB229]" . . . . . 100.00 677 99.02 99.67 0.00e+00 . . . . 19301 1 17 no GB AAF09458 . "hOR [Shuttle vector pCS513]" . . . . . 100.00 677 99.02 99.67 0.00e+00 . . . . 19301 1 18 no REF NP_000932 . "NADPH--cytochrome P450 reductase [Homo sapiens]" . . . . . 100.00 680 100.00 100.00 0.00e+00 . . . . 19301 1 19 no REF NP_001248085 . "NADPH--cytochrome P450 reductase [Macaca mulatta]" . . . . . 100.00 680 99.51 100.00 0.00e+00 . . . . 19301 1 20 no REF XP_001155755 . "PREDICTED: NADPH--cytochrome P450 reductase isoform X1 [Pan troglodytes]" . . . . . 100.00 680 99.67 100.00 0.00e+00 . . . . 19301 1 21 no REF XP_003276705 . "PREDICTED: NADPH--cytochrome P450 reductase [Nomascus leucogenys]" . . . . . 100.00 680 99.19 99.67 0.00e+00 . . . . 19301 1 22 no REF XP_003808966 . "PREDICTED: NADPH--cytochrome P450 reductase isoform X2 [Pan paniscus]" . . . . . 100.00 680 99.67 100.00 0.00e+00 . . . . 19301 1 23 no SP P16435 . "RecName: Full=NADPH--cytochrome P450 reductase; Short=CPR; Short=P450R" . . . . . 100.00 677 100.00 100.00 0.00e+00 . . . . 19301 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Oxidoreductase 19301 1 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 64 VAL . 19301 1 2 65 ARG . 19301 1 3 66 GLU . 19301 1 4 67 SER . 19301 1 5 68 SER . 19301 1 6 69 PHE . 19301 1 7 70 VAL . 19301 1 8 71 GLU . 19301 1 9 72 LYS . 19301 1 10 73 MET . 19301 1 11 74 LYS . 19301 1 12 75 LYS . 19301 1 13 76 THR . 19301 1 14 77 GLY . 19301 1 15 78 ARG . 19301 1 16 79 ASN . 19301 1 17 80 ILE . 19301 1 18 81 ILE . 19301 1 19 82 VAL . 19301 1 20 83 PHE . 19301 1 21 84 TYR . 19301 1 22 85 GLY . 19301 1 23 86 SER . 19301 1 24 87 GLN . 19301 1 25 88 THR . 19301 1 26 89 GLY . 19301 1 27 90 THR . 19301 1 28 91 ALA . 19301 1 29 92 GLU . 19301 1 30 93 GLU . 19301 1 31 94 PHE . 19301 1 32 95 ALA . 19301 1 33 96 ASN . 19301 1 34 97 ARG . 19301 1 35 98 LEU . 19301 1 36 99 SER . 19301 1 37 100 LYS . 19301 1 38 101 ASP . 19301 1 39 102 ALA . 19301 1 40 103 HIS . 19301 1 41 104 ARG . 19301 1 42 105 TYR . 19301 1 43 106 GLY . 19301 1 44 107 MET . 19301 1 45 108 ARG . 19301 1 46 109 GLY . 19301 1 47 110 MET . 19301 1 48 111 SER . 19301 1 49 112 ALA . 19301 1 50 113 ASP . 19301 1 51 114 PRO . 19301 1 52 115 GLU . 19301 1 53 116 GLU . 19301 1 54 117 TYR . 19301 1 55 118 ASP . 19301 1 56 119 LEU . 19301 1 57 120 ALA . 19301 1 58 121 ASP . 19301 1 59 122 LEU . 19301 1 60 123 SER . 19301 1 61 124 SER . 19301 1 62 125 LEU . 19301 1 63 126 PRO . 19301 1 64 127 GLU . 19301 1 65 128 ILE . 19301 1 66 129 ASP . 19301 1 67 130 ASN . 19301 1 68 131 ALA . 19301 1 69 132 LEU . 19301 1 70 133 VAL . 19301 1 71 134 VAL . 19301 1 72 135 PHE . 19301 1 73 136 CYS . 19301 1 74 137 MET . 19301 1 75 138 ALA . 19301 1 76 139 THR . 19301 1 77 140 TYR . 19301 1 78 141 GLY . 19301 1 79 142 GLU . 19301 1 80 143 GLY . 19301 1 81 144 ASP . 19301 1 82 145 PRO . 19301 1 83 146 THR . 19301 1 84 147 ASP . 19301 1 85 148 ASN . 19301 1 86 149 ALA . 19301 1 87 150 GLN . 19301 1 88 151 ASP . 19301 1 89 152 PHE . 19301 1 90 153 TYR . 19301 1 91 154 ASP . 19301 1 92 155 TRP . 19301 1 93 156 LEU . 19301 1 94 157 GLN . 19301 1 95 158 GLU . 19301 1 96 159 THR . 19301 1 97 160 ASP . 19301 1 98 161 VAL . 19301 1 99 162 ASP . 19301 1 100 163 LEU . 19301 1 101 164 SER . 19301 1 102 165 GLY . 19301 1 103 166 VAL . 19301 1 104 167 LYS . 19301 1 105 168 PHE . 19301 1 106 169 ALA . 19301 1 107 170 VAL . 19301 1 108 171 PHE . 19301 1 109 172 GLY . 19301 1 110 173 LEU . 19301 1 111 174 GLY . 19301 1 112 175 ASN . 19301 1 113 176 LYS . 19301 1 114 177 THR . 19301 1 115 178 TYR . 19301 1 116 179 GLU . 19301 1 117 180 HIS . 19301 1 118 181 PHE . 19301 1 119 182 ASN . 19301 1 120 183 ALA . 19301 1 121 184 MET . 19301 1 122 185 GLY . 19301 1 123 186 LYS . 19301 1 124 187 TYR . 19301 1 125 188 VAL . 19301 1 126 189 ASP . 19301 1 127 190 LYS . 19301 1 128 191 ARG . 19301 1 129 192 LEU . 19301 1 130 193 GLU . 19301 1 131 194 GLN . 19301 1 132 195 LEU . 19301 1 133 196 GLY . 19301 1 134 197 ALA . 19301 1 135 198 GLN . 19301 1 136 199 ARG . 19301 1 137 200 ILE . 19301 1 138 201 PHE . 19301 1 139 202 GLU . 19301 1 140 203 LEU . 19301 1 141 204 GLY . 19301 1 142 205 LEU . 19301 1 143 206 GLY . 19301 1 144 207 ASP . 19301 1 145 208 ASP . 19301 1 146 209 ASP . 19301 1 147 210 GLY . 19301 1 148 211 ASN . 19301 1 149 212 LEU . 19301 1 150 213 GLU . 19301 1 151 214 GLU . 19301 1 152 215 ASP . 19301 1 153 216 PHE . 19301 1 154 217 ILE . 19301 1 155 218 THR . 19301 1 156 219 TRP . 19301 1 157 220 ARG . 19301 1 158 221 GLU . 19301 1 159 222 GLN . 19301 1 160 223 PHE . 19301 1 161 224 TRP . 19301 1 162 225 PRO . 19301 1 163 226 ALA . 19301 1 164 227 VAL . 19301 1 165 228 CYS . 19301 1 166 229 GLU . 19301 1 167 230 HIS . 19301 1 168 231 PHE . 19301 1 169 232 GLY . 19301 1 170 233 VAL . 19301 1 171 234 GLU . 19301 1 172 235 ALA . 19301 1 173 236 THR . 19301 1 174 237 GLY . 19301 1 175 238 GLU . 19301 1 176 239 GLU . 19301 1 177 240 SER . 19301 1 178 241 SER . 19301 1 179 242 ILE . 19301 1 180 243 ARG . 19301 1 181 244 GLN . 19301 1 182 245 TYR . 19301 1 183 246 GLU . 19301 1 184 247 LEU . 19301 1 185 248 VAL . 19301 1 186 249 VAL . 19301 1 187 250 HIS . 19301 1 188 251 THR . 19301 1 189 252 ASP . 19301 1 190 253 ILE . 19301 1 191 254 ASP . 19301 1 192 255 ALA . 19301 1 193 256 ALA . 19301 1 194 257 LYS . 19301 1 195 258 VAL . 19301 1 196 259 TYR . 19301 1 197 260 MET . 19301 1 198 261 GLY . 19301 1 199 262 GLU . 19301 1 200 263 MET . 19301 1 201 264 GLY . 19301 1 202 265 ARG . 19301 1 203 266 LEU . 19301 1 204 267 LYS . 19301 1 205 268 SER . 19301 1 206 269 TYR . 19301 1 207 270 GLU . 19301 1 208 271 ASN . 19301 1 209 272 GLN . 19301 1 210 273 LYS . 19301 1 211 274 PRO . 19301 1 212 275 PRO . 19301 1 213 276 PHE . 19301 1 214 277 ASP . 19301 1 215 278 ALA . 19301 1 216 279 LYS . 19301 1 217 280 ASN . 19301 1 218 281 PRO . 19301 1 219 282 PHE . 19301 1 220 283 LEU . 19301 1 221 284 ALA . 19301 1 222 285 ALA . 19301 1 223 286 VAL . 19301 1 224 287 THR . 19301 1 225 288 THR . 19301 1 226 289 ASN . 19301 1 227 290 ARG . 19301 1 228 291 LYS . 19301 1 229 292 LEU . 19301 1 230 293 ASN . 19301 1 231 294 GLN . 19301 1 232 295 GLY . 19301 1 233 296 THR . 19301 1 234 297 GLU . 19301 1 235 298 ARG . 19301 1 236 299 HIS . 19301 1 237 300 LEU . 19301 1 238 301 MET . 19301 1 239 302 HIS . 19301 1 240 303 LEU . 19301 1 241 304 GLU . 19301 1 242 305 LEU . 19301 1 243 306 ASP . 19301 1 244 307 ILE . 19301 1 245 308 SER . 19301 1 246 309 ASP . 19301 1 247 310 SER . 19301 1 248 311 LYS . 19301 1 249 312 ILE . 19301 1 250 313 ARG . 19301 1 251 314 TYR . 19301 1 252 315 GLU . 19301 1 253 316 SER . 19301 1 254 317 GLY . 19301 1 255 318 ASP . 19301 1 256 319 HIS . 19301 1 257 320 VAL . 19301 1 258 321 ALA . 19301 1 259 322 VAL . 19301 1 260 323 TYR . 19301 1 261 324 PRO . 19301 1 262 325 ALA . 19301 1 263 326 ASN . 19301 1 264 327 ASP . 19301 1 265 328 SER . 19301 1 266 329 ALA . 19301 1 267 330 LEU . 19301 1 268 331 VAL . 19301 1 269 332 ASN . 19301 1 270 333 GLN . 19301 1 271 334 LEU . 19301 1 272 335 GLY . 19301 1 273 336 LYS . 19301 1 274 337 ILE . 19301 1 275 338 LEU . 19301 1 276 339 GLY . 19301 1 277 340 ALA . 19301 1 278 341 ASP . 19301 1 279 342 LEU . 19301 1 280 343 ASP . 19301 1 281 344 VAL . 19301 1 282 345 VAL . 19301 1 283 346 MET . 19301 1 284 347 SER . 19301 1 285 348 LEU . 19301 1 286 349 ASN . 19301 1 287 350 ASN . 19301 1 288 351 LEU . 19301 1 289 352 ASP . 19301 1 290 353 GLU . 19301 1 291 354 GLU . 19301 1 292 355 SER . 19301 1 293 356 ASN . 19301 1 294 357 LYS . 19301 1 295 358 LYS . 19301 1 296 359 HIS . 19301 1 297 360 PRO . 19301 1 298 361 PHE . 19301 1 299 362 PRO . 19301 1 300 363 CYS . 19301 1 301 364 PRO . 19301 1 302 365 THR . 19301 1 303 366 SER . 19301 1 304 367 TYR . 19301 1 305 368 ARG . 19301 1 306 369 THR . 19301 1 307 370 ALA . 19301 1 308 371 LEU . 19301 1 309 372 THR . 19301 1 310 373 TYR . 19301 1 311 374 TYR . 19301 1 312 375 LEU . 19301 1 313 376 ASP . 19301 1 314 377 ILE . 19301 1 315 378 THR . 19301 1 316 379 ASN . 19301 1 317 380 PRO . 19301 1 318 381 PRO . 19301 1 319 382 ARG . 19301 1 320 383 THR . 19301 1 321 384 ASN . 19301 1 322 385 VAL . 19301 1 323 386 LEU . 19301 1 324 387 TYR . 19301 1 325 388 GLU . 19301 1 326 389 LEU . 19301 1 327 390 ALA . 19301 1 328 391 GLN . 19301 1 329 392 TYR . 19301 1 330 393 ALA . 19301 1 331 394 SER . 19301 1 332 395 GLU . 19301 1 333 396 PRO . 19301 1 334 397 SER . 19301 1 335 398 GLU . 19301 1 336 399 GLN . 19301 1 337 400 GLU . 19301 1 338 401 LEU . 19301 1 339 402 LEU . 19301 1 340 403 ARG . 19301 1 341 404 LYS . 19301 1 342 405 MET . 19301 1 343 406 ALA . 19301 1 344 407 SER . 19301 1 345 408 SER . 19301 1 346 409 SER . 19301 1 347 410 GLY . 19301 1 348 411 GLU . 19301 1 349 412 GLY . 19301 1 350 413 LYS . 19301 1 351 414 GLU . 19301 1 352 415 LEU . 19301 1 353 416 TYR . 19301 1 354 417 LEU . 19301 1 355 418 SER . 19301 1 356 419 TRP . 19301 1 357 420 VAL . 19301 1 358 421 VAL . 19301 1 359 422 GLU . 19301 1 360 423 ALA . 19301 1 361 424 ARG . 19301 1 362 425 ARG . 19301 1 363 426 HIS . 19301 1 364 427 ILE . 19301 1 365 428 LEU . 19301 1 366 429 ALA . 19301 1 367 430 ILE . 19301 1 368 431 LEU . 19301 1 369 432 GLN . 19301 1 370 433 ASP . 19301 1 371 434 CYS . 19301 1 372 435 PRO . 19301 1 373 436 SER . 19301 1 374 437 LEU . 19301 1 375 438 ARG . 19301 1 376 439 PRO . 19301 1 377 440 PRO . 19301 1 378 441 ILE . 19301 1 379 442 ASP . 19301 1 380 443 HIS . 19301 1 381 444 LEU . 19301 1 382 445 CYS . 19301 1 383 446 GLU . 19301 1 384 447 LEU . 19301 1 385 448 LEU . 19301 1 386 449 PRO . 19301 1 387 450 ARG . 19301 1 388 451 LEU . 19301 1 389 452 GLN . 19301 1 390 453 ALA . 19301 1 391 454 ARG . 19301 1 392 455 TYR . 19301 1 393 456 TYR . 19301 1 394 457 SER . 19301 1 395 458 ILE . 19301 1 396 459 ALA . 19301 1 397 460 SER . 19301 1 398 461 SER . 19301 1 399 462 SER . 19301 1 400 463 LYS . 19301 1 401 464 VAL . 19301 1 402 465 HIS . 19301 1 403 466 PRO . 19301 1 404 467 ASN . 19301 1 405 468 SER . 19301 1 406 469 VAL . 19301 1 407 470 HIS . 19301 1 408 471 ILE . 19301 1 409 472 CYS . 19301 1 410 473 ALA . 19301 1 411 474 VAL . 19301 1 412 475 VAL . 19301 1 413 476 VAL . 19301 1 414 477 GLU . 19301 1 415 478 TYR . 19301 1 416 479 GLU . 19301 1 417 480 THR . 19301 1 418 481 LYS . 19301 1 419 482 ALA . 19301 1 420 483 GLY . 19301 1 421 484 ARG . 19301 1 422 485 ILE . 19301 1 423 486 ASN . 19301 1 424 487 LYS . 19301 1 425 488 GLY . 19301 1 426 489 VAL . 19301 1 427 490 ALA . 19301 1 428 491 THR . 19301 1 429 492 ASN . 19301 1 430 493 TRP . 19301 1 431 494 LEU . 19301 1 432 495 ARG . 19301 1 433 496 ALA . 19301 1 434 497 LYS . 19301 1 435 498 GLU . 19301 1 436 499 PRO . 19301 1 437 500 ALA . 19301 1 438 501 GLY . 19301 1 439 502 GLU . 19301 1 440 503 ASN . 19301 1 441 504 GLY . 19301 1 442 505 GLY . 19301 1 443 506 ARG . 19301 1 444 507 ALA . 19301 1 445 508 LEU . 19301 1 446 509 VAL . 19301 1 447 510 PRO . 19301 1 448 511 MET . 19301 1 449 512 PHE . 19301 1 450 513 VAL . 19301 1 451 514 ARG . 19301 1 452 515 LYS . 19301 1 453 516 SER . 19301 1 454 517 GLN . 19301 1 455 518 PHE . 19301 1 456 519 ARG . 19301 1 457 520 LEU . 19301 1 458 521 PRO . 19301 1 459 522 PHE . 19301 1 460 523 LYS . 19301 1 461 524 ALA . 19301 1 462 525 THR . 19301 1 463 526 THR . 19301 1 464 527 PRO . 19301 1 465 528 VAL . 19301 1 466 529 ILE . 19301 1 467 530 MET . 19301 1 468 531 VAL . 19301 1 469 532 GLY . 19301 1 470 533 PRO . 19301 1 471 534 GLY . 19301 1 472 535 THR . 19301 1 473 536 GLY . 19301 1 474 537 VAL . 19301 1 475 538 ALA . 19301 1 476 539 PRO . 19301 1 477 540 PHE . 19301 1 478 541 ILE . 19301 1 479 542 GLY . 19301 1 480 543 PHE . 19301 1 481 544 ILE . 19301 1 482 545 GLN . 19301 1 483 546 GLU . 19301 1 484 547 ARG . 19301 1 485 548 ALA . 19301 1 486 549 TRP . 19301 1 487 550 LEU . 19301 1 488 551 ARG . 19301 1 489 552 GLN . 19301 1 490 553 GLN . 19301 1 491 554 GLY . 19301 1 492 555 LYS . 19301 1 493 556 GLU . 19301 1 494 557 VAL . 19301 1 495 558 GLY . 19301 1 496 559 GLU . 19301 1 497 560 THR . 19301 1 498 561 LEU . 19301 1 499 562 LEU . 19301 1 500 563 TYR . 19301 1 501 564 TYR . 19301 1 502 565 GLY . 19301 1 503 566 CYS . 19301 1 504 567 ARG . 19301 1 505 568 ARG . 19301 1 506 569 SER . 19301 1 507 570 ASP . 19301 1 508 571 GLU . 19301 1 509 572 ASP . 19301 1 510 573 TYR . 19301 1 511 574 LEU . 19301 1 512 575 TYR . 19301 1 513 576 ARG . 19301 1 514 577 GLU . 19301 1 515 578 GLU . 19301 1 516 579 LEU . 19301 1 517 580 ALA . 19301 1 518 581 GLN . 19301 1 519 582 PHE . 19301 1 520 583 HIS . 19301 1 521 584 ARG . 19301 1 522 585 ASP . 19301 1 523 586 GLY . 19301 1 524 587 ALA . 19301 1 525 588 LEU . 19301 1 526 589 THR . 19301 1 527 590 GLN . 19301 1 528 591 LEU . 19301 1 529 592 ASN . 19301 1 530 593 VAL . 19301 1 531 594 ALA . 19301 1 532 595 PHE . 19301 1 533 596 SER . 19301 1 534 597 ARG . 19301 1 535 598 GLU . 19301 1 536 599 GLN . 19301 1 537 600 SER . 19301 1 538 601 HIS . 19301 1 539 602 LYS . 19301 1 540 603 VAL . 19301 1 541 604 TYR . 19301 1 542 605 VAL . 19301 1 543 606 GLN . 19301 1 544 607 HIS . 19301 1 545 608 LEU . 19301 1 546 609 LEU . 19301 1 547 610 LYS . 19301 1 548 611 GLN . 19301 1 549 612 ASP . 19301 1 550 613 ARG . 19301 1 551 614 GLU . 19301 1 552 615 HIS . 19301 1 553 616 LEU . 19301 1 554 617 TRP . 19301 1 555 618 LYS . 19301 1 556 619 LEU . 19301 1 557 620 ILE . 19301 1 558 621 GLU . 19301 1 559 622 GLY . 19301 1 560 623 GLY . 19301 1 561 624 ALA . 19301 1 562 625 HIS . 19301 1 563 626 ILE . 19301 1 564 627 TYR . 19301 1 565 628 VAL . 19301 1 566 629 CYS . 19301 1 567 630 GLY . 19301 1 568 631 ASP . 19301 1 569 632 ALA . 19301 1 570 633 ARG . 19301 1 571 634 ASN . 19301 1 572 635 MET . 19301 1 573 636 ALA . 19301 1 574 637 ARG . 19301 1 575 638 ASP . 19301 1 576 639 VAL . 19301 1 577 640 GLN . 19301 1 578 641 ASN . 19301 1 579 642 THR . 19301 1 580 643 PHE . 19301 1 581 644 TYR . 19301 1 582 645 ASP . 19301 1 583 646 ILE . 19301 1 584 647 VAL . 19301 1 585 648 ALA . 19301 1 586 649 GLU . 19301 1 587 650 LEU . 19301 1 588 651 GLY . 19301 1 589 652 ALA . 19301 1 590 653 MET . 19301 1 591 654 GLU . 19301 1 592 655 HIS . 19301 1 593 656 ALA . 19301 1 594 657 GLN . 19301 1 595 658 ALA . 19301 1 596 659 VAL . 19301 1 597 660 ASP . 19301 1 598 661 TYR . 19301 1 599 662 ILE . 19301 1 600 663 LYS . 19301 1 601 664 LYS . 19301 1 602 665 LEU . 19301 1 603 666 MET . 19301 1 604 667 THR . 19301 1 605 668 LYS . 19301 1 606 669 GLY . 19301 1 607 670 ARG . 19301 1 608 671 TYR . 19301 1 609 672 SER . 19301 1 610 673 LEU . 19301 1 611 674 ASP . 19301 1 612 675 VAL . 19301 1 613 676 TRP . 19301 1 614 677 SER . 19301 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 . VAL 1 1 19301 1 . ARG 2 2 19301 1 . GLU 3 3 19301 1 . SER 4 4 19301 1 . SER 5 5 19301 1 . PHE 6 6 19301 1 . VAL 7 7 19301 1 . GLU 8 8 19301 1 . LYS 9 9 19301 1 . MET 10 10 19301 1 . LYS 11 11 19301 1 . LYS 12 12 19301 1 . THR 13 13 19301 1 . GLY 14 14 19301 1 . ARG 15 15 19301 1 . ASN 16 16 19301 1 . ILE 17 17 19301 1 . ILE 18 18 19301 1 . VAL 19 19 19301 1 . PHE 20 20 19301 1 . TYR 21 21 19301 1 . GLY 22 22 19301 1 . SER 23 23 19301 1 . GLN 24 24 19301 1 . THR 25 25 19301 1 . GLY 26 26 19301 1 . THR 27 27 19301 1 . ALA 28 28 19301 1 . GLU 29 29 19301 1 . GLU 30 30 19301 1 . PHE 31 31 19301 1 . ALA 32 32 19301 1 . ASN 33 33 19301 1 . ARG 34 34 19301 1 . LEU 35 35 19301 1 . SER 36 36 19301 1 . LYS 37 37 19301 1 . ASP 38 38 19301 1 . ALA 39 39 19301 1 . HIS 40 40 19301 1 . ARG 41 41 19301 1 . TYR 42 42 19301 1 . GLY 43 43 19301 1 . MET 44 44 19301 1 . ARG 45 45 19301 1 . GLY 46 46 19301 1 . MET 47 47 19301 1 . SER 48 48 19301 1 . ALA 49 49 19301 1 . ASP 50 50 19301 1 . PRO 51 51 19301 1 . GLU 52 52 19301 1 . GLU 53 53 19301 1 . TYR 54 54 19301 1 . ASP 55 55 19301 1 . LEU 56 56 19301 1 . ALA 57 57 19301 1 . ASP 58 58 19301 1 . LEU 59 59 19301 1 . SER 60 60 19301 1 . SER 61 61 19301 1 . LEU 62 62 19301 1 . PRO 63 63 19301 1 . GLU 64 64 19301 1 . ILE 65 65 19301 1 . ASP 66 66 19301 1 . ASN 67 67 19301 1 . ALA 68 68 19301 1 . LEU 69 69 19301 1 . VAL 70 70 19301 1 . VAL 71 71 19301 1 . PHE 72 72 19301 1 . CYS 73 73 19301 1 . MET 74 74 19301 1 . ALA 75 75 19301 1 . THR 76 76 19301 1 . TYR 77 77 19301 1 . GLY 78 78 19301 1 . GLU 79 79 19301 1 . GLY 80 80 19301 1 . ASP 81 81 19301 1 . PRO 82 82 19301 1 . THR 83 83 19301 1 . ASP 84 84 19301 1 . ASN 85 85 19301 1 . ALA 86 86 19301 1 . GLN 87 87 19301 1 . ASP 88 88 19301 1 . PHE 89 89 19301 1 . TYR 90 90 19301 1 . ASP 91 91 19301 1 . TRP 92 92 19301 1 . LEU 93 93 19301 1 . GLN 94 94 19301 1 . GLU 95 95 19301 1 . THR 96 96 19301 1 . ASP 97 97 19301 1 . VAL 98 98 19301 1 . ASP 99 99 19301 1 . LEU 100 100 19301 1 . SER 101 101 19301 1 . GLY 102 102 19301 1 . VAL 103 103 19301 1 . LYS 104 104 19301 1 . PHE 105 105 19301 1 . ALA 106 106 19301 1 . VAL 107 107 19301 1 . PHE 108 108 19301 1 . GLY 109 109 19301 1 . LEU 110 110 19301 1 . GLY 111 111 19301 1 . ASN 112 112 19301 1 . LYS 113 113 19301 1 . THR 114 114 19301 1 . TYR 115 115 19301 1 . GLU 116 116 19301 1 . HIS 117 117 19301 1 . PHE 118 118 19301 1 . ASN 119 119 19301 1 . ALA 120 120 19301 1 . MET 121 121 19301 1 . GLY 122 122 19301 1 . LYS 123 123 19301 1 . TYR 124 124 19301 1 . VAL 125 125 19301 1 . ASP 126 126 19301 1 . LYS 127 127 19301 1 . ARG 128 128 19301 1 . LEU 129 129 19301 1 . GLU 130 130 19301 1 . GLN 131 131 19301 1 . LEU 132 132 19301 1 . GLY 133 133 19301 1 . ALA 134 134 19301 1 . GLN 135 135 19301 1 . ARG 136 136 19301 1 . ILE 137 137 19301 1 . PHE 138 138 19301 1 . GLU 139 139 19301 1 . LEU 140 140 19301 1 . GLY 141 141 19301 1 . LEU 142 142 19301 1 . GLY 143 143 19301 1 . ASP 144 144 19301 1 . ASP 145 145 19301 1 . ASP 146 146 19301 1 . GLY 147 147 19301 1 . ASN 148 148 19301 1 . LEU 149 149 19301 1 . GLU 150 150 19301 1 . GLU 151 151 19301 1 . ASP 152 152 19301 1 . PHE 153 153 19301 1 . ILE 154 154 19301 1 . THR 155 155 19301 1 . TRP 156 156 19301 1 . ARG 157 157 19301 1 . GLU 158 158 19301 1 . GLN 159 159 19301 1 . PHE 160 160 19301 1 . TRP 161 161 19301 1 . PRO 162 162 19301 1 . ALA 163 163 19301 1 . VAL 164 164 19301 1 . CYS 165 165 19301 1 . GLU 166 166 19301 1 . HIS 167 167 19301 1 . PHE 168 168 19301 1 . GLY 169 169 19301 1 . VAL 170 170 19301 1 . GLU 171 171 19301 1 . ALA 172 172 19301 1 . THR 173 173 19301 1 . GLY 174 174 19301 1 . GLU 175 175 19301 1 . GLU 176 176 19301 1 . SER 177 177 19301 1 . SER 178 178 19301 1 . ILE 179 179 19301 1 . ARG 180 180 19301 1 . GLN 181 181 19301 1 . TYR 182 182 19301 1 . GLU 183 183 19301 1 . LEU 184 184 19301 1 . VAL 185 185 19301 1 . VAL 186 186 19301 1 . HIS 187 187 19301 1 . THR 188 188 19301 1 . ASP 189 189 19301 1 . ILE 190 190 19301 1 . ASP 191 191 19301 1 . ALA 192 192 19301 1 . ALA 193 193 19301 1 . LYS 194 194 19301 1 . VAL 195 195 19301 1 . TYR 196 196 19301 1 . MET 197 197 19301 1 . GLY 198 198 19301 1 . GLU 199 199 19301 1 . MET 200 200 19301 1 . GLY 201 201 19301 1 . ARG 202 202 19301 1 . LEU 203 203 19301 1 . LYS 204 204 19301 1 . SER 205 205 19301 1 . TYR 206 206 19301 1 . GLU 207 207 19301 1 . ASN 208 208 19301 1 . GLN 209 209 19301 1 . LYS 210 210 19301 1 . PRO 211 211 19301 1 . PRO 212 212 19301 1 . PHE 213 213 19301 1 . ASP 214 214 19301 1 . ALA 215 215 19301 1 . LYS 216 216 19301 1 . ASN 217 217 19301 1 . PRO 218 218 19301 1 . PHE 219 219 19301 1 . LEU 220 220 19301 1 . ALA 221 221 19301 1 . ALA 222 222 19301 1 . VAL 223 223 19301 1 . THR 224 224 19301 1 . THR 225 225 19301 1 . ASN 226 226 19301 1 . ARG 227 227 19301 1 . LYS 228 228 19301 1 . LEU 229 229 19301 1 . ASN 230 230 19301 1 . GLN 231 231 19301 1 . GLY 232 232 19301 1 . THR 233 233 19301 1 . GLU 234 234 19301 1 . ARG 235 235 19301 1 . HIS 236 236 19301 1 . LEU 237 237 19301 1 . MET 238 238 19301 1 . HIS 239 239 19301 1 . LEU 240 240 19301 1 . GLU 241 241 19301 1 . LEU 242 242 19301 1 . ASP 243 243 19301 1 . ILE 244 244 19301 1 . SER 245 245 19301 1 . ASP 246 246 19301 1 . SER 247 247 19301 1 . LYS 248 248 19301 1 . ILE 249 249 19301 1 . ARG 250 250 19301 1 . TYR 251 251 19301 1 . GLU 252 252 19301 1 . SER 253 253 19301 1 . GLY 254 254 19301 1 . ASP 255 255 19301 1 . HIS 256 256 19301 1 . VAL 257 257 19301 1 . ALA 258 258 19301 1 . VAL 259 259 19301 1 . TYR 260 260 19301 1 . PRO 261 261 19301 1 . ALA 262 262 19301 1 . ASN 263 263 19301 1 . ASP 264 264 19301 1 . SER 265 265 19301 1 . ALA 266 266 19301 1 . LEU 267 267 19301 1 . VAL 268 268 19301 1 . ASN 269 269 19301 1 . GLN 270 270 19301 1 . LEU 271 271 19301 1 . GLY 272 272 19301 1 . LYS 273 273 19301 1 . ILE 274 274 19301 1 . LEU 275 275 19301 1 . GLY 276 276 19301 1 . ALA 277 277 19301 1 . ASP 278 278 19301 1 . LEU 279 279 19301 1 . ASP 280 280 19301 1 . VAL 281 281 19301 1 . VAL 282 282 19301 1 . MET 283 283 19301 1 . SER 284 284 19301 1 . LEU 285 285 19301 1 . ASN 286 286 19301 1 . ASN 287 287 19301 1 . LEU 288 288 19301 1 . ASP 289 289 19301 1 . GLU 290 290 19301 1 . GLU 291 291 19301 1 . SER 292 292 19301 1 . ASN 293 293 19301 1 . LYS 294 294 19301 1 . LYS 295 295 19301 1 . HIS 296 296 19301 1 . PRO 297 297 19301 1 . PHE 298 298 19301 1 . PRO 299 299 19301 1 . CYS 300 300 19301 1 . PRO 301 301 19301 1 . THR 302 302 19301 1 . SER 303 303 19301 1 . TYR 304 304 19301 1 . ARG 305 305 19301 1 . THR 306 306 19301 1 . ALA 307 307 19301 1 . LEU 308 308 19301 1 . THR 309 309 19301 1 . TYR 310 310 19301 1 . TYR 311 311 19301 1 . LEU 312 312 19301 1 . ASP 313 313 19301 1 . ILE 314 314 19301 1 . THR 315 315 19301 1 . ASN 316 316 19301 1 . PRO 317 317 19301 1 . PRO 318 318 19301 1 . ARG 319 319 19301 1 . THR 320 320 19301 1 . ASN 321 321 19301 1 . VAL 322 322 19301 1 . LEU 323 323 19301 1 . TYR 324 324 19301 1 . GLU 325 325 19301 1 . LEU 326 326 19301 1 . ALA 327 327 19301 1 . GLN 328 328 19301 1 . TYR 329 329 19301 1 . ALA 330 330 19301 1 . SER 331 331 19301 1 . GLU 332 332 19301 1 . PRO 333 333 19301 1 . SER 334 334 19301 1 . GLU 335 335 19301 1 . GLN 336 336 19301 1 . GLU 337 337 19301 1 . LEU 338 338 19301 1 . LEU 339 339 19301 1 . ARG 340 340 19301 1 . LYS 341 341 19301 1 . MET 342 342 19301 1 . ALA 343 343 19301 1 . SER 344 344 19301 1 . SER 345 345 19301 1 . SER 346 346 19301 1 . GLY 347 347 19301 1 . GLU 348 348 19301 1 . GLY 349 349 19301 1 . LYS 350 350 19301 1 . GLU 351 351 19301 1 . LEU 352 352 19301 1 . TYR 353 353 19301 1 . LEU 354 354 19301 1 . SER 355 355 19301 1 . TRP 356 356 19301 1 . VAL 357 357 19301 1 . VAL 358 358 19301 1 . GLU 359 359 19301 1 . ALA 360 360 19301 1 . ARG 361 361 19301 1 . ARG 362 362 19301 1 . HIS 363 363 19301 1 . ILE 364 364 19301 1 . LEU 365 365 19301 1 . ALA 366 366 19301 1 . ILE 367 367 19301 1 . LEU 368 368 19301 1 . GLN 369 369 19301 1 . ASP 370 370 19301 1 . CYS 371 371 19301 1 . PRO 372 372 19301 1 . SER 373 373 19301 1 . LEU 374 374 19301 1 . ARG 375 375 19301 1 . PRO 376 376 19301 1 . PRO 377 377 19301 1 . ILE 378 378 19301 1 . ASP 379 379 19301 1 . HIS 380 380 19301 1 . LEU 381 381 19301 1 . CYS 382 382 19301 1 . GLU 383 383 19301 1 . LEU 384 384 19301 1 . LEU 385 385 19301 1 . PRO 386 386 19301 1 . ARG 387 387 19301 1 . LEU 388 388 19301 1 . GLN 389 389 19301 1 . ALA 390 390 19301 1 . ARG 391 391 19301 1 . TYR 392 392 19301 1 . TYR 393 393 19301 1 . SER 394 394 19301 1 . ILE 395 395 19301 1 . ALA 396 396 19301 1 . SER 397 397 19301 1 . SER 398 398 19301 1 . SER 399 399 19301 1 . LYS 400 400 19301 1 . VAL 401 401 19301 1 . HIS 402 402 19301 1 . PRO 403 403 19301 1 . ASN 404 404 19301 1 . SER 405 405 19301 1 . VAL 406 406 19301 1 . HIS 407 407 19301 1 . ILE 408 408 19301 1 . CYS 409 409 19301 1 . ALA 410 410 19301 1 . VAL 411 411 19301 1 . VAL 412 412 19301 1 . VAL 413 413 19301 1 . GLU 414 414 19301 1 . TYR 415 415 19301 1 . GLU 416 416 19301 1 . THR 417 417 19301 1 . LYS 418 418 19301 1 . ALA 419 419 19301 1 . GLY 420 420 19301 1 . ARG 421 421 19301 1 . ILE 422 422 19301 1 . ASN 423 423 19301 1 . LYS 424 424 19301 1 . GLY 425 425 19301 1 . VAL 426 426 19301 1 . ALA 427 427 19301 1 . THR 428 428 19301 1 . ASN 429 429 19301 1 . TRP 430 430 19301 1 . LEU 431 431 19301 1 . ARG 432 432 19301 1 . ALA 433 433 19301 1 . LYS 434 434 19301 1 . GLU 435 435 19301 1 . PRO 436 436 19301 1 . ALA 437 437 19301 1 . GLY 438 438 19301 1 . GLU 439 439 19301 1 . ASN 440 440 19301 1 . GLY 441 441 19301 1 . GLY 442 442 19301 1 . ARG 443 443 19301 1 . ALA 444 444 19301 1 . LEU 445 445 19301 1 . VAL 446 446 19301 1 . PRO 447 447 19301 1 . MET 448 448 19301 1 . PHE 449 449 19301 1 . VAL 450 450 19301 1 . ARG 451 451 19301 1 . LYS 452 452 19301 1 . SER 453 453 19301 1 . GLN 454 454 19301 1 . PHE 455 455 19301 1 . ARG 456 456 19301 1 . LEU 457 457 19301 1 . PRO 458 458 19301 1 . PHE 459 459 19301 1 . LYS 460 460 19301 1 . ALA 461 461 19301 1 . THR 462 462 19301 1 . THR 463 463 19301 1 . PRO 464 464 19301 1 . VAL 465 465 19301 1 . ILE 466 466 19301 1 . MET 467 467 19301 1 . VAL 468 468 19301 1 . GLY 469 469 19301 1 . PRO 470 470 19301 1 . GLY 471 471 19301 1 . THR 472 472 19301 1 . GLY 473 473 19301 1 . VAL 474 474 19301 1 . ALA 475 475 19301 1 . PRO 476 476 19301 1 . PHE 477 477 19301 1 . ILE 478 478 19301 1 . GLY 479 479 19301 1 . PHE 480 480 19301 1 . ILE 481 481 19301 1 . GLN 482 482 19301 1 . GLU 483 483 19301 1 . ARG 484 484 19301 1 . ALA 485 485 19301 1 . TRP 486 486 19301 1 . LEU 487 487 19301 1 . ARG 488 488 19301 1 . GLN 489 489 19301 1 . GLN 490 490 19301 1 . GLY 491 491 19301 1 . LYS 492 492 19301 1 . GLU 493 493 19301 1 . VAL 494 494 19301 1 . GLY 495 495 19301 1 . GLU 496 496 19301 1 . THR 497 497 19301 1 . LEU 498 498 19301 1 . LEU 499 499 19301 1 . TYR 500 500 19301 1 . TYR 501 501 19301 1 . GLY 502 502 19301 1 . CYS 503 503 19301 1 . ARG 504 504 19301 1 . ARG 505 505 19301 1 . SER 506 506 19301 1 . ASP 507 507 19301 1 . GLU 508 508 19301 1 . ASP 509 509 19301 1 . TYR 510 510 19301 1 . LEU 511 511 19301 1 . TYR 512 512 19301 1 . ARG 513 513 19301 1 . GLU 514 514 19301 1 . GLU 515 515 19301 1 . LEU 516 516 19301 1 . ALA 517 517 19301 1 . GLN 518 518 19301 1 . PHE 519 519 19301 1 . HIS 520 520 19301 1 . ARG 521 521 19301 1 . ASP 522 522 19301 1 . GLY 523 523 19301 1 . ALA 524 524 19301 1 . LEU 525 525 19301 1 . THR 526 526 19301 1 . GLN 527 527 19301 1 . LEU 528 528 19301 1 . ASN 529 529 19301 1 . VAL 530 530 19301 1 . ALA 531 531 19301 1 . PHE 532 532 19301 1 . SER 533 533 19301 1 . ARG 534 534 19301 1 . GLU 535 535 19301 1 . GLN 536 536 19301 1 . SER 537 537 19301 1 . HIS 538 538 19301 1 . LYS 539 539 19301 1 . VAL 540 540 19301 1 . TYR 541 541 19301 1 . VAL 542 542 19301 1 . GLN 543 543 19301 1 . HIS 544 544 19301 1 . LEU 545 545 19301 1 . LEU 546 546 19301 1 . LYS 547 547 19301 1 . GLN 548 548 19301 1 . ASP 549 549 19301 1 . ARG 550 550 19301 1 . GLU 551 551 19301 1 . HIS 552 552 19301 1 . LEU 553 553 19301 1 . TRP 554 554 19301 1 . LYS 555 555 19301 1 . LEU 556 556 19301 1 . ILE 557 557 19301 1 . GLU 558 558 19301 1 . GLY 559 559 19301 1 . GLY 560 560 19301 1 . ALA 561 561 19301 1 . HIS 562 562 19301 1 . ILE 563 563 19301 1 . TYR 564 564 19301 1 . VAL 565 565 19301 1 . CYS 566 566 19301 1 . GLY 567 567 19301 1 . ASP 568 568 19301 1 . ALA 569 569 19301 1 . ARG 570 570 19301 1 . ASN 571 571 19301 1 . MET 572 572 19301 1 . ALA 573 573 19301 1 . ARG 574 574 19301 1 . ASP 575 575 19301 1 . VAL 576 576 19301 1 . GLN 577 577 19301 1 . ASN 578 578 19301 1 . THR 579 579 19301 1 . PHE 580 580 19301 1 . TYR 581 581 19301 1 . ASP 582 582 19301 1 . ILE 583 583 19301 1 . VAL 584 584 19301 1 . ALA 585 585 19301 1 . GLU 586 586 19301 1 . LEU 587 587 19301 1 . GLY 588 588 19301 1 . ALA 589 589 19301 1 . MET 590 590 19301 1 . GLU 591 591 19301 1 . HIS 592 592 19301 1 . ALA 593 593 19301 1 . GLN 594 594 19301 1 . ALA 595 595 19301 1 . VAL 596 596 19301 1 . ASP 597 597 19301 1 . TYR 598 598 19301 1 . ILE 599 599 19301 1 . LYS 600 600 19301 1 . LYS 601 601 19301 1 . LEU 602 602 19301 1 . MET 603 603 19301 1 . THR 604 604 19301 1 . LYS 605 605 19301 1 . GLY 606 606 19301 1 . ARG 607 607 19301 1 . TYR 608 608 19301 1 . SER 609 609 19301 1 . LEU 610 610 19301 1 . ASP 611 611 19301 1 . VAL 612 612 19301 1 . TRP 613 613 19301 1 . SER 614 614 19301 1 stop_ save_ save_entity_FMN _Entity.Sf_category entity _Entity.Sf_framecode entity_FMN _Entity.Entry_ID 19301 _Entity.ID 2 _Entity.BMRB_code FMN _Entity.Name 'FLAVIN MONONUCLEOTIDE' _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 FMN _Entity.Nonpolymer_comp_label $chem_comp_FMN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 456.344 _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 'FLAVIN MONONUCLEOTIDE' BMRB 19301 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FLAVIN MONONUCLEOTIDE' BMRB 19301 2 FMN 'Three letter code' 19301 2 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 FMN $chem_comp_FMN 19301 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 FMN C1' 19301 2 2 1 FMN C10 19301 2 3 1 FMN C2 19301 2 4 1 FMN C2' 19301 2 5 1 FMN C3' 19301 2 6 1 FMN C4 19301 2 7 1 FMN C4' 19301 2 8 1 FMN C4A 19301 2 9 1 FMN C5' 19301 2 10 1 FMN C5A 19301 2 11 1 FMN C6 19301 2 12 1 FMN C7 19301 2 13 1 FMN C7M 19301 2 14 1 FMN C8 19301 2 15 1 FMN C8M 19301 2 16 1 FMN C9 19301 2 17 1 FMN C9A 19301 2 18 1 FMN H1'1 19301 2 19 1 FMN H1'2 19301 2 20 1 FMN H2' 19301 2 21 1 FMN H3' 19301 2 22 1 FMN H4' 19301 2 23 1 FMN H5'1 19301 2 24 1 FMN H5'2 19301 2 25 1 FMN H6 19301 2 26 1 FMN H9 19301 2 27 1 FMN HM71 19301 2 28 1 FMN HM72 19301 2 29 1 FMN HM73 19301 2 30 1 FMN HM81 19301 2 31 1 FMN HM82 19301 2 32 1 FMN HM83 19301 2 33 1 FMN HN3 19301 2 34 1 FMN HO2' 19301 2 35 1 FMN HO3' 19301 2 36 1 FMN HO4' 19301 2 37 1 FMN HOP2 19301 2 38 1 FMN HOP3 19301 2 39 1 FMN N1 19301 2 40 1 FMN N10 19301 2 41 1 FMN N3 19301 2 42 1 FMN N5 19301 2 43 1 FMN O1P 19301 2 44 1 FMN O2 19301 2 45 1 FMN O2' 19301 2 46 1 FMN O2P 19301 2 47 1 FMN O3' 19301 2 48 1 FMN O3P 19301 2 49 1 FMN O4 19301 2 50 1 FMN O4' 19301 2 51 1 FMN O5' 19301 2 52 1 FMN P 19301 2 stop_ save_ save_entity_FAD _Entity.Sf_category entity _Entity.Sf_framecode entity_FAD _Entity.Entry_ID 19301 _Entity.ID 3 _Entity.BMRB_code FAD _Entity.Name 'FLAVIN-ADENINE DINUCLEOTIDE' _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 FAD _Entity.Nonpolymer_comp_label $chem_comp_FAD _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 785.550 _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 'FLAVIN-ADENINE DINUCLEOTIDE' BMRB 19301 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FLAVIN-ADENINE DINUCLEOTIDE' BMRB 19301 3 FAD 'Three letter code' 19301 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 FAD $chem_comp_FAD 19301 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 FAD C1' 19301 3 2 1 FAD C10 19301 3 3 1 FAD C1B 19301 3 4 1 FAD C2 19301 3 5 1 FAD C2' 19301 3 6 1 FAD C2A 19301 3 7 1 FAD C2B 19301 3 8 1 FAD C3' 19301 3 9 1 FAD C3B 19301 3 10 1 FAD C4 19301 3 11 1 FAD C4' 19301 3 12 1 FAD C4A 19301 3 13 1 FAD C4B 19301 3 14 1 FAD C4X 19301 3 15 1 FAD C5' 19301 3 16 1 FAD C5A 19301 3 17 1 FAD C5B 19301 3 18 1 FAD C5X 19301 3 19 1 FAD C6 19301 3 20 1 FAD C6A 19301 3 21 1 FAD C7 19301 3 22 1 FAD C7M 19301 3 23 1 FAD C8 19301 3 24 1 FAD C8A 19301 3 25 1 FAD C8M 19301 3 26 1 FAD C9 19301 3 27 1 FAD C9A 19301 3 28 1 FAD H1'1 19301 3 29 1 FAD H1'2 19301 3 30 1 FAD H1B 19301 3 31 1 FAD H2' 19301 3 32 1 FAD H2A 19301 3 33 1 FAD H2B 19301 3 34 1 FAD H3' 19301 3 35 1 FAD H3B 19301 3 36 1 FAD H4' 19301 3 37 1 FAD H4B 19301 3 38 1 FAD H5'1 19301 3 39 1 FAD H51A 19301 3 40 1 FAD H5'2 19301 3 41 1 FAD H52A 19301 3 42 1 FAD H6 19301 3 43 1 FAD H61A 19301 3 44 1 FAD H62A 19301 3 45 1 FAD H8A 19301 3 46 1 FAD H9 19301 3 47 1 FAD HM71 19301 3 48 1 FAD HM72 19301 3 49 1 FAD HM73 19301 3 50 1 FAD HM81 19301 3 51 1 FAD HM82 19301 3 52 1 FAD HM83 19301 3 53 1 FAD HN3 19301 3 54 1 FAD HO2' 19301 3 55 1 FAD HO2A 19301 3 56 1 FAD HO3' 19301 3 57 1 FAD HO3A 19301 3 58 1 FAD HO4' 19301 3 59 1 FAD HOA2 19301 3 60 1 FAD HOP2 19301 3 61 1 FAD N1 19301 3 62 1 FAD N10 19301 3 63 1 FAD N1A 19301 3 64 1 FAD N3 19301 3 65 1 FAD N3A 19301 3 66 1 FAD N5 19301 3 67 1 FAD N6A 19301 3 68 1 FAD N7A 19301 3 69 1 FAD N9A 19301 3 70 1 FAD O1A 19301 3 71 1 FAD O1P 19301 3 72 1 FAD O2 19301 3 73 1 FAD O2' 19301 3 74 1 FAD O2A 19301 3 75 1 FAD O2B 19301 3 76 1 FAD O2P 19301 3 77 1 FAD O3' 19301 3 78 1 FAD O3B 19301 3 79 1 FAD O3P 19301 3 80 1 FAD O4 19301 3 81 1 FAD O4' 19301 3 82 1 FAD O4B 19301 3 83 1 FAD O5' 19301 3 84 1 FAD O5B 19301 3 85 1 FAD P 19301 3 86 1 FAD PA 19301 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19301 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CPR . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . 'Human fibroblast CPR lacking the N-terminal 63 a.a. membrane-anchoring region.' . . 19301 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19301 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CPR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 Star' . . . . . . . . . . . . . . . pCS22 . . . 'Reference: Ellis, J., et. al. Journal of Biological Chemistry, 2009. 284(52): p.36628' . . 19301 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FMN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FMN _Chem_comp.Entry_ID 19301 _Chem_comp.ID FMN _Chem_comp.Provenance PDB _Chem_comp.Name 'FLAVIN MONONUCLEOTIDE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FMN _Chem_comp.PDB_code FMN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FMN _Chem_comp.Number_atoms_all 52 _Chem_comp.Number_atoms_nh 31 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 _Chem_comp.Mon_nstd_flag . _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 'RIBOFLAVIN MONOPHOSPHATE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C17 H21 N4 O9 P' _Chem_comp.Formula_weight 456.344 _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 1FLM _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 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 19301 FMN Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19301 FMN Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C SMILES_CANONICAL CACTVS 3.341 19301 FMN Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C SMILES CACTVS 3.341 19301 FMN FVTCRASFADXXNN-SCRDCRAPSA-N InChIKey InChI 1.03 19301 FMN InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 InChI InChI 1.03 19301 FMN O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C SMILES ACDLabs 10.04 19301 FMN 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 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol 'SYSTEMATIC NAME' ACDLabs 10.04 19301 FMN '[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19301 FMN 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 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 33.864 . 7.225 . 13.583 . -2.375 -0.670 2.115 1 . 19301 FMN C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 33.031 . 6.319 . 13.062 . -3.527 -0.439 2.740 2 . 19301 FMN O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 33.185 . 5.133 . 13.215 . -4.559 -0.724 2.160 3 . 19301 FMN N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 31.974 . 6.721 . 12.176 . -3.621 0.087 3.969 4 . 19301 FMN C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 31.788 . 8.007 . 11.826 . -2.518 0.428 4.675 5 . 19301 FMN O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 30.899 . 8.358 . 11.037 . -2.601 0.906 5.789 6 . 19301 FMN C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 32.736 . 8.990 . 12.357 . -1.206 0.195 4.031 7 . 19301 FMN N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 32.559 . 10.279 . 12.130 . -0.076 0.487 4.623 8 . 19301 FMN C5A C5A C5A C5A . C . . N 0 . . . 1 yes no . . . . 33.345 . 11.186 . 12.722 . 1.093 0.262 4.011 9 . 19301 FMN C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 33.122 . 12.607 . 12.487 . 2.299 0.584 4.665 10 . 19301 FMN C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 33.814 . 13.518 . 13.226 . 3.490 0.356 4.046 11 . 19301 FMN C7M C7M C7M C7M . C . . N 0 . . . 1 no no . . . . 33.489 . 15.018 . 13.122 . 4.776 0.703 4.752 12 . 19301 FMN C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 34.893 . 13.117 . 14.090 . 3.534 -0.186 2.766 13 . 19301 FMN C8M C8M C8M C8M . C . . N 0 . . . 1 no no . . . . 35.812 . 14.115 . 14.778 . 4.865 -0.427 2.102 14 . 19301 FMN C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 35.153 . 11.792 . 14.273 . 2.372 -0.515 2.104 15 . 19301 FMN C9A C9A C9A C9A . C . . N 0 . . . 1 yes no . . . . 34.382 . 10.809 . 13.674 . 1.140 -0.295 2.713 16 . 19301 FMN N10 N10 N10 N10 . N . . N 0 . . . 1 yes no . . . . 34.557 . 9.434 . 13.883 . -0.025 -0.617 2.052 17 . 19301 FMN C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 33.786 . 8.495 . 13.263 . -1.213 -0.387 2.679 18 . 19301 FMN C1' C1' C1' C1* . C . . N 0 . . . 1 no no . . . . 35.554 . 8.925 . 14.861 . 0.011 -1.195 0.706 19 . 19301 FMN C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . 34.789 . 8.587 . 16.157 . -0.020 -0.072 -0.331 20 . 19301 FMN O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 34.417 . 9.829 . 16.794 . -1.219 0.688 -0.173 21 . 19301 FMN C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 35.681 . 7.821 . 17.150 . 0.018 -0.675 -1.737 22 . 19301 FMN O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 36.849 . 8.662 . 17.488 . 1.217 -1.436 -1.895 23 . 19301 FMN C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 36.212 . 6.518 . 16.591 . -0.013 0.447 -2.775 24 . 19301 FMN O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 35.149 . 5.804 . 15.909 . -1.213 1.208 -2.617 25 . 19301 FMN C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 36.712 . 5.634 . 17.721 . 0.025 -0.156 -4.181 26 . 19301 FMN O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 35.604 . 5.252 . 18.579 . -0.005 0.892 -5.151 27 . 19301 FMN P P P P . P . . N 0 . . . 1 no no . . . . 35.837 . 4.628 . 20.038 . 0.038 0.189 -6.598 28 . 19301 FMN O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 36.585 . 5.692 . 20.802 . -1.134 -0.700 -6.750 29 . 19301 FMN O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 36.682 . 3.364 . 19.847 . 0.006 1.318 -7.745 30 . 19301 FMN O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 34.436 . 4.306 . 20.554 . 1.389 -0.676 -6.734 31 . 19301 FMN HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 31.316 . 6.054 . 11.771 . -4.498 0.226 4.361 32 . 19301 FMN H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 32.416 . 13.000 . 11.735 . 2.279 1.010 5.657 33 . 19301 FMN HM71 HM71 HM71 1HM7 . H . . N 0 . . . 0 no no . . . . 34.055 . 15.763 . 13.727 . 5.117 -0.156 5.328 34 . 19301 FMN HM72 HM72 HM72 2HM7 . H . . N 0 . . . 0 no no . . . . 33.554 . 15.316 . 12.049 . 5.534 0.971 4.016 35 . 19301 FMN HM73 HM73 HM73 3HM7 . H . . N 0 . . . 0 no no . . . . 32.401 . 15.154 . 13.328 . 4.606 1.546 5.422 36 . 19301 FMN HM81 HM81 HM81 1HM8 . H . . N 0 . . . 0 no no . . . . 36.647 . 13.804 . 15.447 . 5.153 0.457 1.533 37 . 19301 FMN HM82 HM82 HM82 2HM8 . H . . N 0 . . . 0 no no . . . . 36.242 . 14.773 . 13.987 . 5.619 -0.630 2.863 38 . 19301 FMN HM83 HM83 HM83 3HM8 . H . . N 0 . . . 0 no no . . . . 35.168 . 14.822 . 15.351 . 4.787 -1.281 1.430 39 . 19301 FMN H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 36.002 . 11.510 . 14.917 . 2.416 -0.939 1.111 40 . 19301 FMN H1'1 H1'1 H1'1 1H1* . H . . N 0 . . . 0 no no . . . . 36.151 . 8.068 . 14.470 . 0.926 -1.775 0.585 41 . 19301 FMN H1'2 H1'2 H1'2 2H1* . H . . N 0 . . . 0 no no . . . . 36.403 . 9.628 . 15.025 . -0.852 -1.845 0.566 42 . 19301 FMN H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 33.906 . 7.959 . 15.891 . 0.843 0.577 -0.191 43 . 19301 FMN HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 33.945 . 9.620 . 17.592 . -1.957 0.078 -0.305 44 . 19301 FMN H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 35.047 . 7.588 . 18.037 . -0.845 -1.325 -1.877 45 . 19301 FMN HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 37.399 . 8.189 . 18.101 . 1.955 -0.826 -1.764 46 . 19301 FMN H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 37.041 . 6.752 . 15.883 . 0.849 1.096 -2.635 47 . 19301 FMN HO4' HO4' HO4' *HO4 . H . . N 0 . . . 0 no no . . . . 35.482 . 4.986 . 15.558 . -1.951 0.597 -2.749 48 . 19301 FMN H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 37.272 . 4.747 . 17.342 . 0.939 -0.736 -4.302 49 . 19301 FMN H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 37.538 . 6.115 . 18.294 . -0.838 -0.806 -4.321 50 . 19301 FMN HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 36.820 . 2.994 . 20.711 . 0.034 0.856 -8.594 51 . 19301 FMN HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 34.574 . 3.936 . 21.418 . 2.127 -0.060 -6.630 52 . 19301 FMN 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 N1 C2 yes N 1 . 19301 FMN 2 . DOUB N1 C10 yes N 2 . 19301 FMN 3 . DOUB C2 O2 no N 3 . 19301 FMN 4 . SING C2 N3 yes N 4 . 19301 FMN 5 . SING N3 C4 yes N 5 . 19301 FMN 6 . SING N3 HN3 no N 6 . 19301 FMN 7 . DOUB C4 O4 no N 7 . 19301 FMN 8 . SING C4 C4A yes N 8 . 19301 FMN 9 . DOUB C4A N5 yes N 9 . 19301 FMN 10 . SING C4A C10 yes N 10 . 19301 FMN 11 . SING N5 C5A yes N 11 . 19301 FMN 12 . DOUB C5A C6 yes N 12 . 19301 FMN 13 . SING C5A C9A yes N 13 . 19301 FMN 14 . SING C6 C7 yes N 14 . 19301 FMN 15 . SING C6 H6 no N 15 . 19301 FMN 16 . SING C7 C7M no N 16 . 19301 FMN 17 . DOUB C7 C8 yes N 17 . 19301 FMN 18 . SING C7M HM71 no N 18 . 19301 FMN 19 . SING C7M HM72 no N 19 . 19301 FMN 20 . SING C7M HM73 no N 20 . 19301 FMN 21 . SING C8 C8M no N 21 . 19301 FMN 22 . SING C8 C9 yes N 22 . 19301 FMN 23 . SING C8M HM81 no N 23 . 19301 FMN 24 . SING C8M HM82 no N 24 . 19301 FMN 25 . SING C8M HM83 no N 25 . 19301 FMN 26 . DOUB C9 C9A yes N 26 . 19301 FMN 27 . SING C9 H9 no N 27 . 19301 FMN 28 . SING C9A N10 yes N 28 . 19301 FMN 29 . SING N10 C10 yes N 29 . 19301 FMN 30 . SING N10 C1' no N 30 . 19301 FMN 31 . SING C1' C2' no N 31 . 19301 FMN 32 . SING C1' H1'1 no N 32 . 19301 FMN 33 . SING C1' H1'2 no N 33 . 19301 FMN 34 . SING C2' O2' no N 34 . 19301 FMN 35 . SING C2' C3' no N 35 . 19301 FMN 36 . SING C2' H2' no N 36 . 19301 FMN 37 . SING O2' HO2' no N 37 . 19301 FMN 38 . SING C3' O3' no N 38 . 19301 FMN 39 . SING C3' C4' no N 39 . 19301 FMN 40 . SING C3' H3' no N 40 . 19301 FMN 41 . SING O3' HO3' no N 41 . 19301 FMN 42 . SING C4' O4' no N 42 . 19301 FMN 43 . SING C4' C5' no N 43 . 19301 FMN 44 . SING C4' H4' no N 44 . 19301 FMN 45 . SING O4' HO4' no N 45 . 19301 FMN 46 . SING C5' O5' no N 46 . 19301 FMN 47 . SING C5' H5'1 no N 47 . 19301 FMN 48 . SING C5' H5'2 no N 48 . 19301 FMN 49 . SING O5' P no N 49 . 19301 FMN 50 . DOUB P O1P no N 50 . 19301 FMN 51 . SING P O2P no N 51 . 19301 FMN 52 . SING P O3P no N 52 . 19301 FMN 53 . SING O2P HOP2 no N 53 . 19301 FMN 54 . SING O3P HOP3 no N 54 . 19301 FMN stop_ save_ save_chem_comp_FAD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FAD _Chem_comp.Entry_ID 19301 _Chem_comp.ID FAD _Chem_comp.Provenance PDB _Chem_comp.Name 'FLAVIN-ADENINE DINUCLEOTIDE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FAD _Chem_comp.PDB_code FAD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FAD _Chem_comp.Number_atoms_all 86 _Chem_comp.Number_atoms_nh 53 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 _Chem_comp.Mon_nstd_flag . _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 yes _Chem_comp.Formula 'C27 H33 N9 O15 P2' _Chem_comp.Formula_weight 785.550 _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 1B4V _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 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 19301 FAD Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19301 FAD Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C SMILES_CANONICAL CACTVS 3.341 19301 FAD Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C SMILES CACTVS 3.341 19301 FAD InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 InChI InChI 1.03 19301 FAD O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C SMILES ACDLabs 10.04 19301 FAD VWWQXMAJTJZDQX-UYBVJOGSSA-N InChIKey InChI 1.03 19301 FAD 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-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 19301 FAD '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19301 FAD 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 PA PA PA AP . P . . R 0 . . . 1 no no . . . . 21.838 . 0.805 . 23.170 . -1.648 -0.629 -3.229 1 . 19301 FAD O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 21.303 . -0.519 . 22.722 . -3.035 -1.088 -2.992 2 . 19301 FAD O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 21.242 . 1.938 . 22.745 . -0.678 -1.906 -3.378 3 . 19301 FAD O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 21.519 . 0.682 . 24.644 . -1.595 0.245 -4.580 4 . 19301 FAD C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 21.897 . 1.643 . 25.685 . -2.036 -0.605 -5.640 5 . 19301 FAD C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 20.997 . 1.330 . 26.945 . -2.009 0.169 -6.959 6 . 19301 FAD O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 21.460 . 2.224 . 28.053 . -0.665 0.583 -7.256 7 . 19301 FAD C3B C3B C3B AC3* . C . . S 0 . . . 1 no no . . . . 19.460 . 1.622 . 26.806 . -2.476 -0.741 -8.111 8 . 19301 FAD O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 18.671 . 0.579 . 27.290 . -3.639 -0.203 -8.744 9 . 19301 FAD C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 19.298 . 2.973 . 27.574 . -1.277 -0.748 -9.095 10 . 19301 FAD O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 18.004 . 3.122 . 28.103 . -1.728 -0.672 -10.449 11 . 19301 FAD C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 20.276 . 2.783 . 28.699 . -0.518 0.541 -8.692 12 . 19301 FAD N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 20.801 . 4.020 . 29.267 . 0.895 0.449 -9.063 13 . 19301 FAD C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 21.154 . 5.153 . 28.575 . 1.889 -0.118 -8.322 14 . 19301 FAD N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 21.668 . 6.097 . 29.360 . 3.023 -0.024 -8.953 15 . 19301 FAD C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 21.563 . 5.585 . 30.631 . 2.830 0.606 -10.136 16 . 19301 FAD C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 21.927 . 6.147 . 31.932 . 3.663 0.979 -11.205 17 . 19301 FAD N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 22.352 . 7.373 . 32.098 . 5.018 0.698 -11.178 18 . 19301 FAD N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 21.585 . 5.362 . 32.997 . 3.119 1.607 -12.242 19 . 19301 FAD C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 21.028 . 4.127 . 32.847 . 1.827 1.878 -12.277 20 . 19301 FAD N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 20.758 . 3.492 . 31.695 . 1.010 1.549 -11.299 21 . 19301 FAD C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 21.094 . 4.244 . 30.607 . 1.462 0.914 -10.223 22 . 19301 FAD N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 21.113 . -2.231 . 14.334 . -1.933 0.360 8.321 23 . 19301 FAD C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 21.370 . -3.317 . 13.619 . -2.802 1.033 9.070 24 . 19301 FAD O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 22.472 . -3.795 . 13.558 . -3.970 1.043 8.721 25 . 19301 FAD N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 20.335 . -4.062 . 12.992 . -2.474 1.701 10.185 26 . 19301 FAD C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 19.064 . -3.545 . 12.870 . -1.197 1.734 10.634 27 . 19301 FAD O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 18.201 . -4.199 . 12.324 . -0.897 2.340 11.644 28 . 19301 FAD C4X C4X C4X C4A . C . . N 0 . . . 1 no no . . . . 18.842 . -2.220 . 13.431 . -0.184 1.003 9.842 29 . 19301 FAD N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . 17.621 . -1.643 . 13.324 . 1.078 0.968 10.185 30 . 19301 FAD C5X C5X C5X C5A . C . . N 0 . . . 1 yes no . . . . 17.401 . -0.507 . 14.054 . 1.969 0.295 9.446 31 . 19301 FAD C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 16.092 . 0.030 . 14.034 . 3.324 0.270 9.833 32 . 19301 FAD C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 15.729 . 1.049 . 14.879 . 4.232 -0.412 9.082 33 . 19301 FAD C7M C7M C7M C7M . C . . N 0 . . . 1 no no . . . . 14.319 . 1.587 . 14.859 . 5.679 -0.434 9.502 34 . 19301 FAD C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 16.666 . 1.547 . 15.852 . 3.841 -1.085 7.930 35 . 19301 FAD C8M C8M C8M C8M . C . . N 0 . . . 1 no no . . . . 16.334 . 2.718 . 16.739 . 4.866 -1.832 7.116 36 . 19301 FAD C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 17.942 . 0.981 . 15.928 . 2.523 -1.082 7.529 37 . 19301 FAD C9A C9A C9A C9A . C . . N 0 . . . 1 yes no . . . . 18.331 . 0.020 . 14.992 . 1.572 -0.393 8.278 38 . 19301 FAD N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 19.633 . -0.566 . 14.994 . 0.253 -0.382 7.877 39 . 19301 FAD C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 19.892 . -1.653 . 14.271 . -0.649 0.301 8.634 40 . 19301 FAD C1' C1' C1' C1* . C . . N 0 . . . 1 no no . . . . 20.685 . 0.069 . 15.813 . -0.168 -1.093 6.668 41 . 19301 FAD C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . 21.054 . -0.797 . 17.045 . -0.070 -0.153 5.464 42 . 19301 FAD O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 19.858 . -1.073 . 17.768 . -0.919 0.977 5.673 43 . 19301 FAD C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 21.986 . 0.046 . 17.903 . -0.511 -0.895 4.201 44 . 19301 FAD O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 23.172 . 0.294 . 17.145 . 0.337 -2.026 3.992 45 . 19301 FAD C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 22.378 . -0.732 . 19.167 . -0.413 0.044 2.997 46 . 19301 FAD O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 21.231 . -1.036 . 19.962 . -1.262 1.174 3.206 47 . 19301 FAD C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 23.375 . 0.117 . 19.918 . -0.854 -0.697 1.734 48 . 19301 FAD O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 23.884 . -0.652 . 21.183 . -0.763 0.179 0.610 49 . 19301 FAD P P P P . P . . R 0 . . . 1 no no . . . . 24.507 . 0.103 . 22.345 . -1.239 -0.662 -0.677 50 . 19301 FAD O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 24.982 . -0.991 . 23.309 . -0.354 -1.835 -0.853 51 . 19301 FAD O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 25.437 . 1.054 . 21.950 . -2.754 -1.160 -0.462 52 . 19301 FAD O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 23.473 . 0.866 . 23.032 . -1.161 0.270 -1.987 53 . 19301 FAD HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 21.581 . 2.778 . 23.029 . 0.212 -1.564 -3.531 54 . 19301 FAD H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 22.988 . 1.637 . 25.912 . -1.374 -1.468 -5.712 55 . 19301 FAD H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 21.828 . 2.704 . 25.349 . -3.052 -0.942 -5.437 56 . 19301 FAD H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 21.108 . 0.232 . 27.108 . -2.659 1.041 -6.890 57 . 19301 FAD H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 19.108 . 1.700 . 25.750 . -2.674 -1.748 -7.744 58 . 19301 FAD HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 17.741 . 0.755 . 27.205 . -3.845 -0.782 -9.490 59 . 19301 FAD H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 19.466 . 3.869 . 26.932 . -0.653 -1.630 -8.944 60 . 19301 FAD HO2A HO2A HO2A AHO2 . H . . N 0 . . . 0 no no . . . . 17.905 . 3.943 . 28.570 . -2.190 -1.501 -10.636 61 . 19301 FAD H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 19.760 . 2.196 . 29.494 . -0.978 1.416 -9.150 62 . 19301 FAD H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 21.035 . 5.292 . 27.487 . 1.754 -0.577 -7.354 63 . 19301 FAD H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 22.605 . 7.764 . 33.004 . 5.582 0.960 -11.922 64 . 19301 FAD H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 21.653 . 7.992 . 31.686 . 5.403 0.239 -10.415 65 . 19301 FAD H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 20.764 . 3.576 . 33.766 . 1.427 2.391 -13.139 66 . 19301 FAD HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 20.509 . -4.995 . 12.618 . -3.164 2.169 10.679 67 . 19301 FAD H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 15.330 . -0.358 . 13.337 . 3.641 0.792 10.723 68 . 19301 FAD HM71 HM71 HM71 1HM7 . H . . N 0 . . . 0 no no . . . . 14.024 . 2.414 . 15.545 . 5.853 -1.285 10.162 69 . 19301 FAD HM72 HM72 HM72 2HM7 . H . . N 0 . . . 0 no no . . . . 14.074 . 1.892 . 13.815 . 6.313 -0.523 8.620 70 . 19301 FAD HM73 HM73 HM73 3HM7 . H . . N 0 . . . 0 no no . . . . 13.616 . 0.735 . 15.013 . 5.919 0.488 10.030 71 . 19301 FAD HM81 HM81 HM81 1HM8 . H . . N 0 . . . 0 no no . . . . 17.059 . 3.103 . 17.492 . 5.285 -1.167 6.361 72 . 19301 FAD HM82 HM82 HM82 2HM8 . H . . N 0 . . . 0 no no . . . . 16.034 . 3.569 . 16.084 . 5.662 -2.185 7.772 73 . 19301 FAD HM83 HM83 HM83 3HM8 . H . . N 0 . . . 0 no no . . . . 15.380 . 2.487 . 17.268 . 4.393 -2.684 6.628 74 . 19301 FAD H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 18.639 . 1.291 . 16.723 . 2.228 -1.609 6.634 75 . 19301 FAD H1'1 H1'1 H1'1 1H1* . H . . N 0 . . . 0 no no . . . . 21.585 . 0.310 . 15.201 . 0.478 -1.955 6.508 76 . 19301 FAD H1'2 H1'2 H1'2 2H1* . H . . N 0 . . . 0 no no . . . . 20.396 . 1.103 . 16.114 . -1.198 -1.428 6.784 77 . 19301 FAD H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 21.540 . -1.757 . 16.755 . 0.959 0.182 5.348 78 . 19301 FAD HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 20.084 . -1.603 . 18.522 . -1.819 0.637 5.771 79 . 19301 FAD H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 21.479 . 0.996 . 18.193 . -1.541 -1.231 4.317 80 . 19301 FAD HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 23.753 . 0.820 . 17.680 . 1.237 -1.686 3.894 81 . 19301 FAD H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 22.834 . -1.714 . 18.902 . 0.616 0.379 2.881 82 . 19301 FAD HO4' HO4' HO4' *HO4 . H . . N 0 . . . 0 no no . . . . 21.473 . -1.517 . 20.744 . -2.162 0.834 3.304 83 . 19301 FAD H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 24.215 . 0.451 . 19.265 . -0.207 -1.560 1.575 84 . 19301 FAD H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 22.960 . 1.119 . 20.176 . -1.884 -1.033 1.850 85 . 19301 FAD HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 25.826 . 1.526 . 22.676 . -3.296 -0.367 -0.351 86 . 19301 FAD 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 PA O1A no N 1 . 19301 FAD 2 . SING PA O2A no N 2 . 19301 FAD 3 . SING PA O5B no N 3 . 19301 FAD 4 . SING PA O3P no N 4 . 19301 FAD 5 . SING O2A HOA2 no N 5 . 19301 FAD 6 . SING O5B C5B no N 6 . 19301 FAD 7 . SING C5B C4B no N 7 . 19301 FAD 8 . SING C5B H51A no N 8 . 19301 FAD 9 . SING C5B H52A no N 9 . 19301 FAD 10 . SING C4B O4B no N 10 . 19301 FAD 11 . SING C4B C3B no N 11 . 19301 FAD 12 . SING C4B H4B no N 12 . 19301 FAD 13 . SING O4B C1B no N 13 . 19301 FAD 14 . SING C3B O3B no N 14 . 19301 FAD 15 . SING C3B C2B no N 15 . 19301 FAD 16 . SING C3B H3B no N 16 . 19301 FAD 17 . SING O3B HO3A no N 17 . 19301 FAD 18 . SING C2B O2B no N 18 . 19301 FAD 19 . SING C2B C1B no N 19 . 19301 FAD 20 . SING C2B H2B no N 20 . 19301 FAD 21 . SING O2B HO2A no N 21 . 19301 FAD 22 . SING C1B N9A no N 22 . 19301 FAD 23 . SING C1B H1B no N 23 . 19301 FAD 24 . SING N9A C8A yes N 24 . 19301 FAD 25 . SING N9A C4A yes N 25 . 19301 FAD 26 . DOUB C8A N7A yes N 26 . 19301 FAD 27 . SING C8A H8A no N 27 . 19301 FAD 28 . SING N7A C5A yes N 28 . 19301 FAD 29 . SING C5A C6A yes N 29 . 19301 FAD 30 . DOUB C5A C4A yes N 30 . 19301 FAD 31 . SING C6A N6A no N 31 . 19301 FAD 32 . DOUB C6A N1A yes N 32 . 19301 FAD 33 . SING N6A H61A no N 33 . 19301 FAD 34 . SING N6A H62A no N 34 . 19301 FAD 35 . SING N1A C2A yes N 35 . 19301 FAD 36 . DOUB C2A N3A yes N 36 . 19301 FAD 37 . SING C2A H2A no N 37 . 19301 FAD 38 . SING N3A C4A yes N 38 . 19301 FAD 39 . SING N1 C2 no N 39 . 19301 FAD 40 . DOUB N1 C10 no N 40 . 19301 FAD 41 . DOUB C2 O2 no N 41 . 19301 FAD 42 . SING C2 N3 no N 42 . 19301 FAD 43 . SING N3 C4 no N 43 . 19301 FAD 44 . SING N3 HN3 no N 44 . 19301 FAD 45 . DOUB C4 O4 no N 45 . 19301 FAD 46 . SING C4 C4X no N 46 . 19301 FAD 47 . DOUB C4X N5 no N 47 . 19301 FAD 48 . SING C4X C10 no N 48 . 19301 FAD 49 . SING N5 C5X no N 49 . 19301 FAD 50 . DOUB C5X C6 yes N 50 . 19301 FAD 51 . SING C5X C9A yes N 51 . 19301 FAD 52 . SING C6 C7 yes N 52 . 19301 FAD 53 . SING C6 H6 no N 53 . 19301 FAD 54 . SING C7 C7M no N 54 . 19301 FAD 55 . DOUB C7 C8 yes N 55 . 19301 FAD 56 . SING C7M HM71 no N 56 . 19301 FAD 57 . SING C7M HM72 no N 57 . 19301 FAD 58 . SING C7M HM73 no N 58 . 19301 FAD 59 . SING C8 C8M no N 59 . 19301 FAD 60 . SING C8 C9 yes N 60 . 19301 FAD 61 . SING C8M HM81 no N 61 . 19301 FAD 62 . SING C8M HM82 no N 62 . 19301 FAD 63 . SING C8M HM83 no N 63 . 19301 FAD 64 . DOUB C9 C9A yes N 64 . 19301 FAD 65 . SING C9 H9 no N 65 . 19301 FAD 66 . SING C9A N10 no N 66 . 19301 FAD 67 . SING N10 C10 no N 67 . 19301 FAD 68 . SING N10 C1' no N 68 . 19301 FAD 69 . SING C1' C2' no N 69 . 19301 FAD 70 . SING C1' H1'1 no N 70 . 19301 FAD 71 . SING C1' H1'2 no N 71 . 19301 FAD 72 . SING C2' O2' no N 72 . 19301 FAD 73 . SING C2' C3' no N 73 . 19301 FAD 74 . SING C2' H2' no N 74 . 19301 FAD 75 . SING O2' HO2' no N 75 . 19301 FAD 76 . SING C3' O3' no N 76 . 19301 FAD 77 . SING C3' C4' no N 77 . 19301 FAD 78 . SING C3' H3' no N 78 . 19301 FAD 79 . SING O3' HO3' no N 79 . 19301 FAD 80 . SING C4' O4' no N 80 . 19301 FAD 81 . SING C4' C5' no N 81 . 19301 FAD 82 . SING C4' H4' no N 82 . 19301 FAD 83 . SING O4' HO4' no N 83 . 19301 FAD 84 . SING C5' O5' no N 84 . 19301 FAD 85 . SING C5' H5'1 no N 85 . 19301 FAD 86 . SING C5' H5'2 no N 86 . 19301 FAD 87 . SING O5' P no N 87 . 19301 FAD 88 . DOUB P O1P no N 88 . 19301 FAD 89 . SING P O2P no N 89 . 19301 FAD 90 . SING P O3P no N 90 . 19301 FAD 91 . SING O2P HOP2 no N 91 . 19301 FAD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19301 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '[2H, 13C, 15N]-labeled CPR' _Sample.Aggregate_sample_number . _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 'NADPH-Cytochrome P450 reductase' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $CPR . . 0.5 . . mM . . . . 19301 1 2 'FLAVIN MONONUCLEOTIDE' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . . . . . 0.5 . . mM . . . . 19301 1 3 'FLAVIN-ADENINE DINUCLEOTIDE' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . . . . . 0.5 . . mM . . . . 19301 1 4 BES 'natural abundance' . . . . . . 30 . . mM . . . . 19301 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19301 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19301 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 19301 _Sample_condition_list.ID 1 _Sample_condition_list.Details '30 mM BES, pH 6.5' 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' 12 . mM 19301 1 pH 6.5 . pH 19301 1 pressure 1 . atm 19301 1 temperature 273 . K 19301 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19301 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19301 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19301 1 collection 19301 1 'data analysis' 19301 1 processing 19301 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19301 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with CryoProbes' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19301 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'equipped with CryoProbes' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19301 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 'equipped with CryoProbes' . . 19301 1 2 spectrometer_2 Bruker Avance . 600 'equipped with CryoProbes' . . 19301 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19301 _Experiment_list.ID 1 _Experiment_list.Details 'triple labelled CPR' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19301 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19301 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19301 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19301 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19301 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19301 1 7 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19301 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19301 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19301 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Proton chemical shifts were referenced to external 2,2-dimethyl-2-silapentanesulfonic acid. ; 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19301 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19301 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19301 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19301 _Assigned_chem_shift_list.ID 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 $chemical_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 '3D 1H-15N TOCSY' . . . 19301 1 2 '3D HNCA' . . . 19301 1 3 '3D HN(CO)CA' . . . 19301 1 4 '3D HNCACB' . . . 19301 1 5 '3D HNCO' . . . 19301 1 6 '3D C(CO)NH' . . . 19301 1 7 '2D 1H-15N HSQC' . . . 19301 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'TROSY offset' . . . . 19301 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 1 1 VAL H H 1 7.98 . . . . . . . 64 Val H . 19301 1 2 . 1 1 1 1 VAL C C 13 176.05 . . . . . . . 64 Val C . 19301 1 3 . 1 1 1 1 VAL CA C 13 61.67 . . . . . . . 64 Val CA . 19301 1 4 . 1 1 1 1 VAL CB C 13 31.64 . . . . . . . 64 Val CB . 19301 1 5 . 1 1 1 1 VAL N N 15 121.63 . . . . . . . 64 Val N . 19301 1 6 . 1 1 2 2 ARG H H 1 8.30 . . . . . . . 65 Arg H . 19301 1 7 . 1 1 2 2 ARG C C 13 176.56 . . . . . . . 65 Arg C . 19301 1 8 . 1 1 2 2 ARG CA C 13 55.53 . . . . . . . 65 Arg CA . 19301 1 9 . 1 1 2 2 ARG CB C 13 29.63 . . . . . . . 65 Arg CB . 19301 1 10 . 1 1 2 2 ARG N N 15 125.34 . . . . . . . 65 Arg N . 19301 1 11 . 1 1 3 3 GLU H H 1 8.43 . . . . . . . 66 Glu H . 19301 1 12 . 1 1 3 3 GLU C C 13 176.44 . . . . . . . 66 Glu C . 19301 1 13 . 1 1 3 3 GLU CA C 13 56.85 . . . . . . . 66 Glu CA . 19301 1 14 . 1 1 3 3 GLU CB C 13 28.99 . . . . . . . 66 Glu CB . 19301 1 15 . 1 1 3 3 GLU N N 15 122.19 . . . . . . . 66 Glu N . 19301 1 16 . 1 1 4 4 SER H H 1 7.95 . . . . . . . 67 Ser H . 19301 1 17 . 1 1 4 4 SER C C 13 174.31 . . . . . . . 67 Ser C . 19301 1 18 . 1 1 4 4 SER CA C 13 57.99 . . . . . . . 67 Ser CA . 19301 1 19 . 1 1 4 4 SER CB C 13 63.27 . . . . . . . 67 Ser CB . 19301 1 20 . 1 1 4 4 SER N N 15 114.46 . . . . . . . 67 Ser N . 19301 1 21 . 1 1 5 5 SER H H 1 8.14 . . . . . . . 68 Ser H . 19301 1 22 . 1 1 5 5 SER C C 13 177.16 . . . . . . . 68 Ser C . 19301 1 23 . 1 1 5 5 SER CA C 13 56.25 . . . . . . . 68 Ser CA . 19301 1 24 . 1 1 5 5 SER CB C 13 63.35 . . . . . . . 68 Ser CB . 19301 1 25 . 1 1 5 5 SER N N 15 116.38 . . . . . . . 68 Ser N . 19301 1 26 . 1 1 6 6 PHE H H 1 7.86 . . . . . . . 69 Phe H . 19301 1 27 . 1 1 6 6 PHE C C 13 176.00 . . . . . . . 69 Phe C . 19301 1 28 . 1 1 6 6 PHE CA C 13 59.04 . . . . . . . 69 Phe CA . 19301 1 29 . 1 1 6 6 PHE CB C 13 34.73 . . . . . . . 69 Phe CB . 19301 1 30 . 1 1 6 6 PHE N N 15 124.14 . . . . . . . 69 Phe N . 19301 1 31 . 1 1 7 7 VAL H H 1 6.81 . . . . . . . 70 Val H . 19301 1 32 . 1 1 7 7 VAL C C 13 177.77 . . . . . . . 70 Val C . 19301 1 33 . 1 1 7 7 VAL CA C 13 65.58 . . . . . . . 70 Val CA . 19301 1 34 . 1 1 7 7 VAL N N 15 124.12 . . . . . . . 70 Val N . 19301 1 35 . 1 1 8 8 GLU H H 1 7.07 . . . . . . . 71 Glu H . 19301 1 36 . 1 1 8 8 GLU C C 13 179.37 . . . . . . . 71 Glu C . 19301 1 37 . 1 1 8 8 GLU CA C 13 58.37 . . . . . . . 71 Glu CA . 19301 1 38 . 1 1 8 8 GLU N N 15 119.50 . . . . . . . 71 Glu N . 19301 1 39 . 1 1 9 9 LYS H H 1 7.46 . . . . . . . 72 Lys H . 19301 1 40 . 1 1 9 9 LYS C C 13 179.76 . . . . . . . 72 Lys C . 19301 1 41 . 1 1 9 9 LYS CA C 13 59.45 . . . . . . . 72 Lys CA . 19301 1 42 . 1 1 9 9 LYS CB C 13 31.50 . . . . . . . 72 Lys CB . 19301 1 43 . 1 1 9 9 LYS N N 15 119.37 . . . . . . . 72 Lys N . 19301 1 44 . 1 1 10 10 MET H H 1 8.16 . . . . . . . 73 Met H . 19301 1 45 . 1 1 10 10 MET C C 13 178.56 . . . . . . . 73 Met C . 19301 1 46 . 1 1 10 10 MET CA C 13 59.74 . . . . . . . 73 Met CA . 19301 1 47 . 1 1 10 10 MET N N 15 121.19 . . . . . . . 73 Met N . 19301 1 48 . 1 1 11 11 LYS H H 1 8.13 . . . . . . . 74 Lys H . 19301 1 49 . 1 1 11 11 LYS C C 13 180.05 . . . . . . . 74 Lys C . 19301 1 50 . 1 1 11 11 LYS CA C 13 59.37 . . . . . . . 74 Lys CA . 19301 1 51 . 1 1 11 11 LYS CB C 13 32.17 . . . . . . . 74 Lys CB . 19301 1 52 . 1 1 11 11 LYS N N 15 118.83 . . . . . . . 74 Lys N . 19301 1 53 . 1 1 12 12 LYS H H 1 7.91 . . . . . . . 75 Lys H . 19301 1 54 . 1 1 12 12 LYS C C 13 178.03 . . . . . . . 75 Lys C . 19301 1 55 . 1 1 12 12 LYS CA C 13 58.44 . . . . . . . 75 Lys CA . 19301 1 56 . 1 1 12 12 LYS CB C 13 32.41 . . . . . . . 75 Lys CB . 19301 1 57 . 1 1 12 12 LYS N N 15 118.11 . . . . . . . 75 Lys N . 19301 1 58 . 1 1 13 13 THR H H 1 7.33 . . . . . . . 76 Thr H . 19301 1 59 . 1 1 13 13 THR C C 13 175.33 . . . . . . . 76 Thr C . 19301 1 60 . 1 1 13 13 THR CA C 13 60.56 . . . . . . . 76 Thr CA . 19301 1 61 . 1 1 13 13 THR CB C 13 66.46 . . . . . . . 76 Thr CB . 19301 1 62 . 1 1 13 13 THR N N 15 104.63 . . . . . . . 76 Thr N . 19301 1 63 . 1 1 14 14 GLY H H 1 7.45 . . . . . . . 77 Gly H . 19301 1 64 . 1 1 14 14 GLY C C 13 174.93 . . . . . . . 77 Gly C . 19301 1 65 . 1 1 14 14 GLY CA C 13 46.66 . . . . . . . 77 Gly CA . 19301 1 66 . 1 1 14 14 GLY N N 15 112.30 . . . . . . . 77 Gly N . 19301 1 67 . 1 1 15 15 ARG H H 1 8.20 . . . . . . . 78 Arg H . 19301 1 68 . 1 1 15 15 ARG C C 13 174.44 . . . . . . . 78 Arg C . 19301 1 69 . 1 1 15 15 ARG CA C 13 54.80 . . . . . . . 78 Arg CA . 19301 1 70 . 1 1 15 15 ARG CB C 13 31.00 . . . . . . . 78 Arg CB . 19301 1 71 . 1 1 15 15 ARG N N 15 119.21 . . . . . . . 78 Arg N . 19301 1 72 . 1 1 16 16 ASN H H 1 8.43 . . . . . . . 79 Asn H . 19301 1 73 . 1 1 16 16 ASN C C 13 175.23 . . . . . . . 79 Asn C . 19301 1 74 . 1 1 16 16 ASN CA C 13 53.02 . . . . . . . 79 Asn CA . 19301 1 75 . 1 1 16 16 ASN N N 15 116.11 . . . . . . . 79 Asn N . 19301 1 76 . 1 1 17 17 ILE H H 1 7.51 . . . . . . . 80 Ile H . 19301 1 77 . 1 1 17 17 ILE C C 13 174.08 . . . . . . . 80 Ile C . 19301 1 78 . 1 1 17 17 ILE CA C 13 58.57 . . . . . . . 80 Ile CA . 19301 1 79 . 1 1 17 17 ILE CB C 13 39.34 . . . . . . . 80 Ile CB . 19301 1 80 . 1 1 17 17 ILE N N 15 119.34 . . . . . . . 80 Ile N . 19301 1 81 . 1 1 18 18 ILE H H 1 8.20 . . . . . . . 81 Ile H . 19301 1 82 . 1 1 18 18 ILE C C 13 171.87 . . . . . . . 81 Ile C . 19301 1 83 . 1 1 18 18 ILE CA C 13 56.78 . . . . . . . 81 Ile CA . 19301 1 84 . 1 1 18 18 ILE CB C 13 39.30 . . . . . . . 81 Ile CB . 19301 1 85 . 1 1 18 18 ILE N N 15 126.34 . . . . . . . 81 Ile N . 19301 1 86 . 1 1 19 19 VAL H H 1 8.26 . . . . . . . 82 Val H . 19301 1 87 . 1 1 19 19 VAL C C 13 175.98 . . . . . . . 82 Val C . 19301 1 88 . 1 1 19 19 VAL CA C 13 58.27 . . . . . . . 82 Val CA . 19301 1 89 . 1 1 19 19 VAL CB C 13 31.33 . . . . . . . 82 Val CB . 19301 1 90 . 1 1 19 19 VAL N N 15 126.60 . . . . . . . 82 Val N . 19301 1 91 . 1 1 20 20 PHE H H 1 8.62 . . . . . . . 83 Phe H . 19301 1 92 . 1 1 20 20 PHE C C 13 176.07 . . . . . . . 83 Phe C . 19301 1 93 . 1 1 20 20 PHE CA C 13 56.36 . . . . . . . 83 Phe CA . 19301 1 94 . 1 1 20 20 PHE CB C 13 41.39 . . . . . . . 83 Phe CB . 19301 1 95 . 1 1 20 20 PHE N N 15 124.20 . . . . . . . 83 Phe N . 19301 1 96 . 1 1 21 21 TYR H H 1 7.26 . . . . . . . 84 Tyr H . 19301 1 97 . 1 1 21 21 TYR C C 13 173.35 . . . . . . . 84 Tyr C . 19301 1 98 . 1 1 21 21 TYR CA C 13 52.00 . . . . . . . 84 Tyr CA . 19301 1 99 . 1 1 21 21 TYR CB C 13 39.32 . . . . . . . 84 Tyr CB . 19301 1 100 . 1 1 21 21 TYR N N 15 114.88 . . . . . . . 84 Tyr N . 19301 1 101 . 1 1 22 22 GLY H H 1 8.99 . . . . . . . 85 Gly H . 19301 1 102 . 1 1 22 22 GLY C C 13 172.55 . . . . . . . 85 Gly C . 19301 1 103 . 1 1 22 22 GLY CA C 13 45.89 . . . . . . . 85 Gly CA . 19301 1 104 . 1 1 22 22 GLY N N 15 111.97 . . . . . . . 85 Gly N . 19301 1 105 . 1 1 23 23 SER H H 1 7.77 . . . . . . . 86 Ser H . 19301 1 106 . 1 1 23 23 SER C C 13 174.73 . . . . . . . 86 Ser C . 19301 1 107 . 1 1 23 23 SER CA C 13 55.88 . . . . . . . 86 Ser CA . 19301 1 108 . 1 1 23 23 SER CB C 13 68.25 . . . . . . . 86 Ser CB . 19301 1 109 . 1 1 23 23 SER N N 15 116.08 . . . . . . . 86 Ser N . 19301 1 110 . 1 1 24 24 GLN H H 1 10.61 . . . . . . . 87 Gln H . 19301 1 111 . 1 1 24 24 GLN N N 15 131.45 . . . . . . . 87 Gln N . 19301 1 112 . 1 1 25 25 THR C C 13 179.51 . . . . . . . 88 Thr C . 19301 1 113 . 1 1 25 25 THR CA C 13 60.49 . . . . . . . 88 Thr CA . 19301 1 114 . 1 1 26 26 GLY H H 1 7.32 . . . . . . . 89 Gly H . 19301 1 115 . 1 1 26 26 GLY C C 13 173.64 . . . . . . . 89 Gly C . 19301 1 116 . 1 1 26 26 GLY CA C 13 44.49 . . . . . . . 89 Gly CA . 19301 1 117 . 1 1 26 26 GLY N N 15 109.86 . . . . . . . 89 Gly N . 19301 1 118 . 1 1 27 27 THR H H 1 9.45 . . . . . . . 90 Thr H . 19301 1 119 . 1 1 27 27 THR C C 13 175.63 . . . . . . . 90 Thr C . 19301 1 120 . 1 1 27 27 THR CA C 13 54.27 . . . . . . . 90 Thr CA . 19301 1 121 . 1 1 27 27 THR N N 15 127.74 . . . . . . . 90 Thr N . 19301 1 122 . 1 1 28 28 ALA H H 1 10.19 . . . . . . . 91 Ala H . 19301 1 123 . 1 1 28 28 ALA C C 13 179.50 . . . . . . . 91 Ala C . 19301 1 124 . 1 1 28 28 ALA CA C 13 54.61 . . . . . . . 91 Ala CA . 19301 1 125 . 1 1 28 28 ALA N N 15 121.71 . . . . . . . 91 Ala N . 19301 1 126 . 1 1 29 29 GLU H H 1 6.44 . . . . . . . 92 Glu H . 19301 1 127 . 1 1 29 29 GLU C C 13 177.26 . . . . . . . 92 Glu C . 19301 1 128 . 1 1 29 29 GLU CA C 13 58.44 . . . . . . . 92 Glu CA . 19301 1 129 . 1 1 29 29 GLU CB C 13 27.92 . . . . . . . 92 Glu CB . 19301 1 130 . 1 1 29 29 GLU N N 15 115.21 . . . . . . . 92 Glu N . 19301 1 131 . 1 1 30 30 GLU H H 1 7.60 . . . . . . . 93 Glu H . 19301 1 132 . 1 1 30 30 GLU C C 13 180.70 . . . . . . . 93 Glu C . 19301 1 133 . 1 1 30 30 GLU CA C 13 58.78 . . . . . . . 93 Glu CA . 19301 1 134 . 1 1 30 30 GLU CB C 13 27.44 . . . . . . . 93 Glu CB . 19301 1 135 . 1 1 30 30 GLU N N 15 121.09 . . . . . . . 93 Glu N . 19301 1 136 . 1 1 31 31 PHE H H 1 7.77 . . . . . . . 94 Phe H . 19301 1 137 . 1 1 31 31 PHE C C 13 177.46 . . . . . . . 94 Phe C . 19301 1 138 . 1 1 31 31 PHE CA C 13 57.01 . . . . . . . 94 Phe CA . 19301 1 139 . 1 1 31 31 PHE CB C 13 40.47 . . . . . . . 94 Phe CB . 19301 1 140 . 1 1 31 31 PHE N N 15 118.96 . . . . . . . 94 Phe N . 19301 1 141 . 1 1 32 32 ALA H H 1 8.31 . . . . . . . 95 Ala H . 19301 1 142 . 1 1 32 32 ALA C C 13 179.64 . . . . . . . 95 Ala C . 19301 1 143 . 1 1 32 32 ALA CA C 13 54.87 . . . . . . . 95 Ala CA . 19301 1 144 . 1 1 32 32 ALA CB C 13 18.69 . . . . . . . 95 Ala CB . 19301 1 145 . 1 1 32 32 ALA N N 15 122.32 . . . . . . . 95 Ala N . 19301 1 146 . 1 1 33 33 ASN H H 1 8.23 . . . . . . . 96 Asn H . 19301 1 147 . 1 1 33 33 ASN C C 13 178.51 . . . . . . . 96 Asn C . 19301 1 148 . 1 1 33 33 ASN CA C 13 55.79 . . . . . . . 96 Asn CA . 19301 1 149 . 1 1 33 33 ASN CB C 13 37.92 . . . . . . . 96 Asn CB . 19301 1 150 . 1 1 33 33 ASN N N 15 117.99 . . . . . . . 96 Asn N . 19301 1 151 . 1 1 34 34 ARG H H 1 8.45 . . . . . . . 97 Arg H . 19301 1 152 . 1 1 34 34 ARG CA C 13 57.19 . . . . . . . 97 Arg CA . 19301 1 153 . 1 1 34 34 ARG CB C 13 28.86 . . . . . . . 97 Arg CB . 19301 1 154 . 1 1 34 34 ARG N N 15 121.85 . . . . . . . 97 Arg N . 19301 1 155 . 1 1 35 35 LEU C C 13 179.06 . . . . . . . 98 Leu C . 19301 1 156 . 1 1 35 35 LEU CA C 13 57.28 . . . . . . . 98 Leu CA . 19301 1 157 . 1 1 36 36 SER H H 1 8.15 . . . . . . . 99 Ser H . 19301 1 158 . 1 1 36 36 SER C C 13 177.29 . . . . . . . 99 Ser C . 19301 1 159 . 1 1 36 36 SER CA C 13 62.08 . . . . . . . 99 Ser CA . 19301 1 160 . 1 1 36 36 SER N N 15 112.08 . . . . . . . 99 Ser N . 19301 1 161 . 1 1 37 37 LYS H H 1 7.76 . . . . . . . 100 Lys H . 19301 1 162 . 1 1 37 37 LYS C C 13 179.29 . . . . . . . 100 Lys C . 19301 1 163 . 1 1 37 37 LYS CA C 13 59.03 . . . . . . . 100 Lys CA . 19301 1 164 . 1 1 37 37 LYS CB C 13 31.59 . . . . . . . 100 Lys CB . 19301 1 165 . 1 1 37 37 LYS N N 15 121.14 . . . . . . . 100 Lys N . 19301 1 166 . 1 1 38 38 ASP H H 1 8.03 . . . . . . . 101 Asp H . 19301 1 167 . 1 1 38 38 ASP C C 13 177.21 . . . . . . . 101 Asp C . 19301 1 168 . 1 1 38 38 ASP CA C 13 55.97 . . . . . . . 101 Asp CA . 19301 1 169 . 1 1 38 38 ASP CB C 13 41.63 . . . . . . . 101 Asp CB . 19301 1 170 . 1 1 38 38 ASP N N 15 120.48 . . . . . . . 101 Asp N . 19301 1 171 . 1 1 39 39 ALA H H 1 6.92 . . . . . . . 102 Ala H . 19301 1 172 . 1 1 39 39 ALA C C 13 178.45 . . . . . . . 102 Ala C . 19301 1 173 . 1 1 39 39 ALA CA C 13 54.84 . . . . . . . 102 Ala CA . 19301 1 174 . 1 1 39 39 ALA CB C 13 17.67 . . . . . . . 102 Ala CB . 19301 1 175 . 1 1 39 39 ALA N N 15 117.76 . . . . . . . 102 Ala N . 19301 1 176 . 1 1 40 40 HIS H H 1 7.18 . . . . . . . 103 His H . 19301 1 177 . 1 1 40 40 HIS C C 13 178.11 . . . . . . . 103 His C . 19301 1 178 . 1 1 40 40 HIS CA C 13 58.41 . . . . . . . 103 His CA . 19301 1 179 . 1 1 40 40 HIS CB C 13 29.40 . . . . . . . 103 His CB . 19301 1 180 . 1 1 40 40 HIS N N 15 114.93 . . . . . . . 103 His N . 19301 1 181 . 1 1 41 41 ARG H H 1 7.41 . . . . . . . 104 Arg H . 19301 1 182 . 1 1 41 41 ARG C C 13 175.57 . . . . . . . 104 Arg C . 19301 1 183 . 1 1 41 41 ARG CA C 13 57.12 . . . . . . . 104 Arg CA . 19301 1 184 . 1 1 41 41 ARG CB C 13 28.20 . . . . . . . 104 Arg CB . 19301 1 185 . 1 1 41 41 ARG N N 15 119.60 . . . . . . . 104 Arg N . 19301 1 186 . 1 1 42 42 TYR H H 1 6.86 . . . . . . . 105 Tyr H . 19301 1 187 . 1 1 42 42 TYR C C 13 174.64 . . . . . . . 105 Tyr C . 19301 1 188 . 1 1 42 42 TYR CA C 13 56.14 . . . . . . . 105 Tyr CA . 19301 1 189 . 1 1 42 42 TYR CB C 13 37.37 . . . . . . . 105 Tyr CB . 19301 1 190 . 1 1 42 42 TYR N N 15 116.72 . . . . . . . 105 Tyr N . 19301 1 191 . 1 1 43 43 GLY H H 1 7.17 . . . . . . . 106 Gly H . 19301 1 192 . 1 1 43 43 GLY C C 13 174.21 . . . . . . . 106 Gly C . 19301 1 193 . 1 1 43 43 GLY CA C 13 45.27 . . . . . . . 106 Gly CA . 19301 1 194 . 1 1 43 43 GLY N N 15 104.70 . . . . . . . 106 Gly N . 19301 1 195 . 1 1 44 44 MET H H 1 7.21 . . . . . . . 107 Met H . 19301 1 196 . 1 1 44 44 MET C C 13 173.55 . . . . . . . 107 Met C . 19301 1 197 . 1 1 44 44 MET CA C 13 53.97 . . . . . . . 107 Met CA . 19301 1 198 . 1 1 44 44 MET CB C 13 34.62 . . . . . . . 107 Met CB . 19301 1 199 . 1 1 44 44 MET N N 15 118.17 . . . . . . . 107 Met N . 19301 1 200 . 1 1 45 45 ARG H H 1 7.78 . . . . . . . 108 Arg H . 19301 1 201 . 1 1 45 45 ARG C C 13 175.11 . . . . . . . 108 Arg C . 19301 1 202 . 1 1 45 45 ARG CA C 13 55.56 . . . . . . . 108 Arg CA . 19301 1 203 . 1 1 45 45 ARG CB C 13 33.32 . . . . . . . 108 Arg CB . 19301 1 204 . 1 1 45 45 ARG N N 15 117.23 . . . . . . . 108 Arg N . 19301 1 205 . 1 1 46 46 GLY H H 1 8.83 . . . . . . . 109 Gly H . 19301 1 206 . 1 1 46 46 GLY C C 13 173.07 . . . . . . . 109 Gly C . 19301 1 207 . 1 1 46 46 GLY CA C 13 43.58 . . . . . . . 109 Gly CA . 19301 1 208 . 1 1 46 46 GLY N N 15 112.09 . . . . . . . 109 Gly N . 19301 1 209 . 1 1 47 47 MET H H 1 7.91 . . . . . . . 110 Met H . 19301 1 210 . 1 1 47 47 MET C C 13 173.05 . . . . . . . 110 Met C . 19301 1 211 . 1 1 47 47 MET CA C 13 54.36 . . . . . . . 110 Met CA . 19301 1 212 . 1 1 47 47 MET CB C 13 35.63 . . . . . . . 110 Met CB . 19301 1 213 . 1 1 47 47 MET N N 15 115.37 . . . . . . . 110 Met N . 19301 1 214 . 1 1 48 48 SER H H 1 8.55 . . . . . . . 111 Ser H . 19301 1 215 . 1 1 48 48 SER C C 13 174.45 . . . . . . . 111 Ser C . 19301 1 216 . 1 1 48 48 SER CA C 13 55.27 . . . . . . . 111 Ser CA . 19301 1 217 . 1 1 48 48 SER CB C 13 64.77 . . . . . . . 111 Ser CB . 19301 1 218 . 1 1 48 48 SER N N 15 117.99 . . . . . . . 111 Ser N . 19301 1 219 . 1 1 49 49 ALA H H 1 8.62 . . . . . . . 112 Ala H . 19301 1 220 . 1 1 49 49 ALA C C 13 172.53 . . . . . . . 112 Ala C . 19301 1 221 . 1 1 49 49 ALA CA C 13 50.71 . . . . . . . 112 Ala CA . 19301 1 222 . 1 1 49 49 ALA CB C 13 22.66 . . . . . . . 112 Ala CB . 19301 1 223 . 1 1 49 49 ALA N N 15 124.61 . . . . . . . 112 Ala N . 19301 1 224 . 1 1 50 50 ASP H H 1 8.51 . . . . . . . 113 Asp H . 19301 1 225 . 1 1 50 50 ASP C C 13 176.53 . . . . . . . 113 Asp C . 19301 1 226 . 1 1 50 50 ASP CA C 13 49.29 . . . . . . . 113 Asp CA . 19301 1 227 . 1 1 50 50 ASP CB C 13 40.85 . . . . . . . 113 Asp CB . 19301 1 228 . 1 1 50 50 ASP N N 15 123.57 . . . . . . . 113 Asp N . 19301 1 229 . 1 1 52 52 GLU C C 13 177.95 . . . . . . . 115 Glu C . 19301 1 230 . 1 1 52 52 GLU CA C 13 58.40 . . . . . . . 115 Glu CA . 19301 1 231 . 1 1 53 53 GLU H H 1 7.41 . . . . . . . 116 Glu H . 19301 1 232 . 1 1 53 53 GLU C C 13 174.92 . . . . . . . 116 Glu C . 19301 1 233 . 1 1 53 53 GLU CA C 13 55.62 . . . . . . . 116 Glu CA . 19301 1 234 . 1 1 53 53 GLU CB C 13 29.21 . . . . . . . 116 Glu CB . 19301 1 235 . 1 1 53 53 GLU N N 15 114.28 . . . . . . . 116 Glu N . 19301 1 236 . 1 1 54 54 TYR H H 1 7.59 . . . . . . . 117 Tyr H . 19301 1 237 . 1 1 54 54 TYR C C 13 172.06 . . . . . . . 117 Tyr C . 19301 1 238 . 1 1 54 54 TYR CA C 13 57.02 . . . . . . . 117 Tyr CA . 19301 1 239 . 1 1 54 54 TYR CB C 13 42.57 . . . . . . . 117 Tyr CB . 19301 1 240 . 1 1 54 54 TYR N N 15 117.93 . . . . . . . 117 Tyr N . 19301 1 241 . 1 1 55 55 ASP H H 1 8.50 . . . . . . . 118 Asp H . 19301 1 242 . 1 1 55 55 ASP C C 13 177.25 . . . . . . . 118 Asp C . 19301 1 243 . 1 1 55 55 ASP CA C 13 51.84 . . . . . . . 118 Asp CA . 19301 1 244 . 1 1 55 55 ASP CB C 13 40.63 . . . . . . . 118 Asp CB . 19301 1 245 . 1 1 55 55 ASP N N 15 118.04 . . . . . . . 118 Asp N . 19301 1 246 . 1 1 56 56 LEU H H 1 8.78 . . . . . . . 119 Leu H . 19301 1 247 . 1 1 56 56 LEU C C 13 176.75 . . . . . . . 119 Leu C . 19301 1 248 . 1 1 56 56 LEU CA C 13 55.75 . . . . . . . 119 Leu CA . 19301 1 249 . 1 1 56 56 LEU CB C 13 36.34 . . . . . . . 119 Leu CB . 19301 1 250 . 1 1 56 56 LEU N N 15 130.21 . . . . . . . 119 Leu N . 19301 1 251 . 1 1 57 57 ALA H H 1 7.57 . . . . . . . 120 Ala H . 19301 1 252 . 1 1 57 57 ALA C C 13 180.17 . . . . . . . 120 Ala C . 19301 1 253 . 1 1 57 57 ALA CA C 13 54.37 . . . . . . . 120 Ala CA . 19301 1 254 . 1 1 57 57 ALA CB C 13 16.95 . . . . . . . 120 Ala CB . 19301 1 255 . 1 1 57 57 ALA N N 15 121.77 . . . . . . . 120 Ala N . 19301 1 256 . 1 1 58 58 ASP H H 1 7.73 . . . . . . . 121 Asp H . 19301 1 257 . 1 1 58 58 ASP C C 13 177.30 . . . . . . . 121 Asp C . 19301 1 258 . 1 1 58 58 ASP CA C 13 55.47 . . . . . . . 121 Asp CA . 19301 1 259 . 1 1 58 58 ASP CB C 13 39.29 . . . . . . . 121 Asp CB . 19301 1 260 . 1 1 58 58 ASP N N 15 116.47 . . . . . . . 121 Asp N . 19301 1 261 . 1 1 59 59 LEU H H 1 8.26 . . . . . . . 122 Leu H . 19301 1 262 . 1 1 59 59 LEU C C 13 177.98 . . . . . . . 122 Leu C . 19301 1 263 . 1 1 59 59 LEU CA C 13 57.93 . . . . . . . 122 Leu CA . 19301 1 264 . 1 1 59 59 LEU CB C 13 42.62 . . . . . . . 122 Leu CB . 19301 1 265 . 1 1 59 59 LEU N N 15 122.10 . . . . . . . 122 Leu N . 19301 1 266 . 1 1 60 60 SER H H 1 7.44 . . . . . . . 123 Ser H . 19301 1 267 . 1 1 60 60 SER C C 13 174.96 . . . . . . . 123 Ser C . 19301 1 268 . 1 1 60 60 SER CA C 13 60.53 . . . . . . . 123 Ser CA . 19301 1 269 . 1 1 60 60 SER CB C 13 62.54 . . . . . . . 123 Ser CB . 19301 1 270 . 1 1 60 60 SER N N 15 108.62 . . . . . . . 123 Ser N . 19301 1 271 . 1 1 61 61 SER H H 1 7.81 . . . . . . . 124 Ser H . 19301 1 272 . 1 1 61 61 SER C C 13 173.58 . . . . . . . 124 Ser C . 19301 1 273 . 1 1 61 61 SER CA C 13 58.63 . . . . . . . 124 Ser CA . 19301 1 274 . 1 1 61 61 SER CB C 13 63.27 . . . . . . . 124 Ser CB . 19301 1 275 . 1 1 61 61 SER N N 15 116.62 . . . . . . . 124 Ser N . 19301 1 276 . 1 1 62 62 LEU H H 1 7.40 . . . . . . . 125 Leu H . 19301 1 277 . 1 1 62 62 LEU C C 13 174.28 . . . . . . . 125 Leu C . 19301 1 278 . 1 1 62 62 LEU CA C 13 58.64 . . . . . . . 125 Leu CA . 19301 1 279 . 1 1 62 62 LEU CB C 13 39.50 . . . . . . . 125 Leu CB . 19301 1 280 . 1 1 62 62 LEU N N 15 124.64 . . . . . . . 125 Leu N . 19301 1 281 . 1 1 63 63 PRO C C 13 176.78 . . . . . . . 126 Pro C . 19301 1 282 . 1 1 63 63 PRO CA C 13 64.22 . . . . . . . 126 Pro CA . 19301 1 283 . 1 1 64 64 GLU H H 1 7.59 . . . . . . . 127 Glu H . 19301 1 284 . 1 1 64 64 GLU C C 13 177.01 . . . . . . . 127 Glu C . 19301 1 285 . 1 1 64 64 GLU CA C 13 57.40 . . . . . . . 127 Glu CA . 19301 1 286 . 1 1 64 64 GLU N N 15 116.49 . . . . . . . 127 Glu N . 19301 1 287 . 1 1 65 65 ILE H H 1 8.29 . . . . . . . 128 Ile H . 19301 1 288 . 1 1 65 65 ILE C C 13 175.27 . . . . . . . 128 Ile C . 19301 1 289 . 1 1 65 65 ILE CA C 13 59.94 . . . . . . . 128 Ile CA . 19301 1 290 . 1 1 65 65 ILE CB C 13 37.36 . . . . . . . 128 Ile CB . 19301 1 291 . 1 1 65 65 ILE N N 15 122.56 . . . . . . . 128 Ile N . 19301 1 292 . 1 1 66 66 ASP H H 1 8.43 . . . . . . . 129 Asp H . 19301 1 293 . 1 1 66 66 ASP C C 13 176.55 . . . . . . . 129 Asp C . 19301 1 294 . 1 1 66 66 ASP CA C 13 55.22 . . . . . . . 129 Asp CA . 19301 1 295 . 1 1 66 66 ASP CB C 13 40.02 . . . . . . . 129 Asp CB . 19301 1 296 . 1 1 66 66 ASP N N 15 128.47 . . . . . . . 129 Asp N . 19301 1 297 . 1 1 67 67 ASN H H 1 8.80 . . . . . . . 130 Asn H . 19301 1 298 . 1 1 67 67 ASN C C 13 173.11 . . . . . . . 130 Asn C . 19301 1 299 . 1 1 67 67 ASN CA C 13 53.17 . . . . . . . 130 Asn CA . 19301 1 300 . 1 1 67 67 ASN CB C 13 34.87 . . . . . . . 130 Asn CB . 19301 1 301 . 1 1 67 67 ASN N N 15 117.33 . . . . . . . 130 Asn N . 19301 1 302 . 1 1 68 68 ALA H H 1 6.98 . . . . . . . 131 Ala H . 19301 1 303 . 1 1 68 68 ALA C C 13 179.04 . . . . . . . 131 Ala C . 19301 1 304 . 1 1 68 68 ALA CA C 13 51.99 . . . . . . . 131 Ala CA . 19301 1 305 . 1 1 68 68 ALA CB C 13 20.11 . . . . . . . 131 Ala CB . 19301 1 306 . 1 1 68 68 ALA N N 15 118.46 . . . . . . . 131 Ala N . 19301 1 307 . 1 1 69 69 LEU H H 1 8.38 . . . . . . . 132 Leu H . 19301 1 308 . 1 1 69 69 LEU C C 13 172.95 . . . . . . . 132 Leu C . 19301 1 309 . 1 1 69 69 LEU CA C 13 54.31 . . . . . . . 132 Leu CA . 19301 1 310 . 1 1 69 69 LEU CB C 13 45.03 . . . . . . . 132 Leu CB . 19301 1 311 . 1 1 69 69 LEU N N 15 122.29 . . . . . . . 132 Leu N . 19301 1 312 . 1 1 70 70 VAL H H 1 8.55 . . . . . . . 133 Val H . 19301 1 313 . 1 1 70 70 VAL C C 13 172.24 . . . . . . . 133 Val C . 19301 1 314 . 1 1 70 70 VAL CA C 13 56.81 . . . . . . . 133 Val CA . 19301 1 315 . 1 1 70 70 VAL CB C 13 33.50 . . . . . . . 133 Val CB . 19301 1 316 . 1 1 70 70 VAL N N 15 123.16 . . . . . . . 133 Val N . 19301 1 317 . 1 1 71 71 VAL H H 1 8.56 . . . . . . . 134 Val H . 19301 1 318 . 1 1 71 71 VAL C C 13 173.92 . . . . . . . 134 Val C . 19301 1 319 . 1 1 71 71 VAL CA C 13 58.14 . . . . . . . 134 Val CA . 19301 1 320 . 1 1 71 71 VAL CB C 13 33.84 . . . . . . . 134 Val CB . 19301 1 321 . 1 1 71 71 VAL N N 15 126.20 . . . . . . . 134 Val N . 19301 1 322 . 1 1 72 72 PHE H H 1 8.54 . . . . . . . 135 Phe H . 19301 1 323 . 1 1 72 72 PHE C C 13 175.11 . . . . . . . 135 Phe C . 19301 1 324 . 1 1 72 72 PHE CA C 13 55.93 . . . . . . . 135 Phe CA . 19301 1 325 . 1 1 72 72 PHE CB C 13 40.81 . . . . . . . 135 Phe CB . 19301 1 326 . 1 1 72 72 PHE N N 15 122.48 . . . . . . . 135 Phe N . 19301 1 327 . 1 1 73 73 CYS H H 1 9.01 . . . . . . . 136 Cys H . 19301 1 328 . 1 1 73 73 CYS C C 13 174.34 . . . . . . . 136 Cys C . 19301 1 329 . 1 1 73 73 CYS CA C 13 57.09 . . . . . . . 136 Cys CA . 19301 1 330 . 1 1 73 73 CYS CB C 13 27.84 . . . . . . . 136 Cys CB . 19301 1 331 . 1 1 73 73 CYS N N 15 123.20 . . . . . . . 136 Cys N . 19301 1 332 . 1 1 74 74 MET H H 1 8.20 . . . . . . . 137 Met H . 19301 1 333 . 1 1 74 74 MET C C 13 174.98 . . . . . . . 137 Met C . 19301 1 334 . 1 1 74 74 MET CA C 13 52.22 . . . . . . . 137 Met CA . 19301 1 335 . 1 1 74 74 MET CB C 13 34.10 . . . . . . . 137 Met CB . 19301 1 336 . 1 1 74 74 MET N N 15 118.58 . . . . . . . 137 Met N . 19301 1 337 . 1 1 75 75 ALA H H 1 9.23 . . . . . . . 138 Ala H . 19301 1 338 . 1 1 75 75 ALA CA C 13 51.17 . . . . . . . 138 Ala CA . 19301 1 339 . 1 1 75 75 ALA CB C 13 20.33 . . . . . . . 138 Ala CB . 19301 1 340 . 1 1 75 75 ALA N N 15 132.62 . . . . . . . 138 Ala N . 19301 1 341 . 1 1 76 76 THR C C 13 175.66 . . . . . . . 139 Thr C . 19301 1 342 . 1 1 76 76 THR CA C 13 62.53 . . . . . . . 139 Thr CA . 19301 1 343 . 1 1 77 77 TYR H H 1 8.61 . . . . . . . 140 Tyr H . 19301 1 344 . 1 1 77 77 TYR C C 13 173.59 . . . . . . . 140 Tyr C . 19301 1 345 . 1 1 77 77 TYR CA C 13 56.39 . . . . . . . 140 Tyr CA . 19301 1 346 . 1 1 77 77 TYR CB C 13 30.57 . . . . . . . 140 Tyr CB . 19301 1 347 . 1 1 77 77 TYR N N 15 132.83 . . . . . . . 140 Tyr N . 19301 1 348 . 1 1 79 79 GLU C C 13 177.19 . . . . . . . 142 Glu C . 19301 1 349 . 1 1 79 79 GLU CA C 13 54.86 . . . . . . . 142 Glu CA . 19301 1 350 . 1 1 80 80 GLY H H 1 7.48 . . . . . . . 143 Gly H . 19301 1 351 . 1 1 80 80 GLY C C 13 173.50 . . . . . . . 143 Gly C . 19301 1 352 . 1 1 80 80 GLY CA C 13 44.43 . . . . . . . 143 Gly CA . 19301 1 353 . 1 1 80 80 GLY N N 15 107.03 . . . . . . . 143 Gly N . 19301 1 354 . 1 1 81 81 ASP H H 1 7.71 . . . . . . . 144 Asp H . 19301 1 355 . 1 1 81 81 ASP CA C 13 53.30 . . . . . . . 144 Asp CA . 19301 1 356 . 1 1 81 81 ASP N N 15 121.79 . . . . . . . 144 Asp N . 19301 1 357 . 1 1 83 83 THR H H 1 7.38 . . . . . . . 146 Thr H . 19301 1 358 . 1 1 83 83 THR C C 13 175.62 . . . . . . . 146 Thr C . 19301 1 359 . 1 1 83 83 THR CA C 13 61.19 . . . . . . . 146 Thr CA . 19301 1 360 . 1 1 83 83 THR CB C 13 68.88 . . . . . . . 146 Thr CB . 19301 1 361 . 1 1 83 83 THR N N 15 108.25 . . . . . . . 146 Thr N . 19301 1 362 . 1 1 84 84 ASP H H 1 8.58 . . . . . . . 147 Asp H . 19301 1 363 . 1 1 84 84 ASP C C 13 179.62 . . . . . . . 147 Asp C . 19301 1 364 . 1 1 84 84 ASP CA C 13 57.48 . . . . . . . 147 Asp CA . 19301 1 365 . 1 1 84 84 ASP CB C 13 38.99 . . . . . . . 147 Asp CB . 19301 1 366 . 1 1 84 84 ASP N N 15 123.42 . . . . . . . 147 Asp N . 19301 1 367 . 1 1 85 85 ASN H H 1 9.11 . . . . . . . 148 Asn H . 19301 1 368 . 1 1 85 85 ASN C C 13 173.99 . . . . . . . 148 Asn C . 19301 1 369 . 1 1 85 85 ASN CA C 13 54.14 . . . . . . . 148 Asn CA . 19301 1 370 . 1 1 85 85 ASN CB C 13 36.88 . . . . . . . 148 Asn CB . 19301 1 371 . 1 1 85 85 ASN N N 15 117.35 . . . . . . . 148 Asn N . 19301 1 372 . 1 1 86 86 ALA H H 1 7.56 . . . . . . . 149 Ala H . 19301 1 373 . 1 1 86 86 ALA C C 13 176.20 . . . . . . . 149 Ala C . 19301 1 374 . 1 1 86 86 ALA CA C 13 49.73 . . . . . . . 149 Ala CA . 19301 1 375 . 1 1 86 86 ALA N N 15 120.71 . . . . . . . 149 Ala N . 19301 1 376 . 1 1 87 87 GLN H H 1 7.36 . . . . . . . 150 Gln H . 19301 1 377 . 1 1 87 87 GLN C C 13 177.11 . . . . . . . 150 Gln C . 19301 1 378 . 1 1 87 87 GLN CA C 13 59.16 . . . . . . . 150 Gln CA . 19301 1 379 . 1 1 87 87 GLN CB C 13 28.40 . . . . . . . 150 Gln CB . 19301 1 380 . 1 1 87 87 GLN N N 15 122.96 . . . . . . . 150 Gln N . 19301 1 381 . 1 1 88 88 ASP H H 1 8.76 . . . . . . . 151 Asp H . 19301 1 382 . 1 1 88 88 ASP C C 13 179.79 . . . . . . . 151 Asp C . 19301 1 383 . 1 1 88 88 ASP CA C 13 57.42 . . . . . . . 151 Asp CA . 19301 1 384 . 1 1 88 88 ASP CB C 13 38.86 . . . . . . . 151 Asp CB . 19301 1 385 . 1 1 88 88 ASP N N 15 119.57 . . . . . . . 151 Asp N . 19301 1 386 . 1 1 89 89 PHE H H 1 8.19 . . . . . . . 152 Phe H . 19301 1 387 . 1 1 89 89 PHE C C 13 175.86 . . . . . . . 152 Phe C . 19301 1 388 . 1 1 89 89 PHE CA C 13 57.81 . . . . . . . 152 Phe CA . 19301 1 389 . 1 1 89 89 PHE N N 15 122.50 . . . . . . . 152 Phe N . 19301 1 390 . 1 1 90 90 TYR H H 1 8.43 . . . . . . . 153 Tyr H . 19301 1 391 . 1 1 90 90 TYR C C 13 177.00 . . . . . . . 153 Tyr C . 19301 1 392 . 1 1 90 90 TYR CA C 13 60.70 . . . . . . . 153 Tyr CA . 19301 1 393 . 1 1 90 90 TYR N N 15 121.00 . . . . . . . 153 Tyr N . 19301 1 394 . 1 1 91 91 ASP H H 1 8.64 . . . . . . . 154 Asp H . 19301 1 395 . 1 1 91 91 ASP C C 13 178.93 . . . . . . . 154 Asp C . 19301 1 396 . 1 1 91 91 ASP CA C 13 57.27 . . . . . . . 154 Asp CA . 19301 1 397 . 1 1 91 91 ASP CB C 13 39.37 . . . . . . . 154 Asp CB . 19301 1 398 . 1 1 91 91 ASP N N 15 119.55 . . . . . . . 154 Asp N . 19301 1 399 . 1 1 92 92 TRP H H 1 8.18 . . . . . . . 155 Trp H . 19301 1 400 . 1 1 92 92 TRP C C 13 177.51 . . . . . . . 155 Trp C . 19301 1 401 . 1 1 92 92 TRP CA C 13 61.44 . . . . . . . 155 Trp CA . 19301 1 402 . 1 1 92 92 TRP CB C 13 26.92 . . . . . . . 155 Trp CB . 19301 1 403 . 1 1 92 92 TRP N N 15 122.61 . . . . . . . 155 Trp N . 19301 1 404 . 1 1 93 93 LEU H H 1 8.56 . . . . . . . 156 Leu H . 19301 1 405 . 1 1 93 93 LEU C C 13 179.03 . . . . . . . 156 Leu C . 19301 1 406 . 1 1 93 93 LEU CA C 13 56.19 . . . . . . . 156 Leu CA . 19301 1 407 . 1 1 93 93 LEU CB C 13 41.59 . . . . . . . 156 Leu CB . 19301 1 408 . 1 1 93 93 LEU N N 15 119.19 . . . . . . . 156 Leu N . 19301 1 409 . 1 1 94 94 GLN H H 1 7.38 . . . . . . . 157 Gln H . 19301 1 410 . 1 1 94 94 GLN C C 13 177.43 . . . . . . . 157 Gln C . 19301 1 411 . 1 1 94 94 GLN CA C 13 57.78 . . . . . . . 157 Gln CA . 19301 1 412 . 1 1 94 94 GLN CB C 13 29.29 . . . . . . . 157 Gln CB . 19301 1 413 . 1 1 94 94 GLN N N 15 115.44 . . . . . . . 157 Gln N . 19301 1 414 . 1 1 95 95 GLU H H 1 7.01 . . . . . . . 158 Glu H . 19301 1 415 . 1 1 95 95 GLU C C 13 176.79 . . . . . . . 158 Glu C . 19301 1 416 . 1 1 95 95 GLU CA C 13 55.69 . . . . . . . 158 Glu CA . 19301 1 417 . 1 1 95 95 GLU CB C 13 30.72 . . . . . . . 158 Glu CB . 19301 1 418 . 1 1 95 95 GLU N N 15 116.15 . . . . . . . 158 Glu N . 19301 1 419 . 1 1 96 96 THR H H 1 7.41 . . . . . . . 159 Thr H . 19301 1 420 . 1 1 96 96 THR C C 13 171.33 . . . . . . . 159 Thr C . 19301 1 421 . 1 1 96 96 THR CA C 13 62.68 . . . . . . . 159 Thr CA . 19301 1 422 . 1 1 96 96 THR CB C 13 67.37 . . . . . . . 159 Thr CB . 19301 1 423 . 1 1 96 96 THR N N 15 116.31 . . . . . . . 159 Thr N . 19301 1 424 . 1 1 97 97 ASP H H 1 7.39 . . . . . . . 160 Asp H . 19301 1 425 . 1 1 97 97 ASP C C 13 176.51 . . . . . . . 160 Asp C . 19301 1 426 . 1 1 97 97 ASP CA C 13 52.03 . . . . . . . 160 Asp CA . 19301 1 427 . 1 1 97 97 ASP CB C 13 40.76 . . . . . . . 160 Asp CB . 19301 1 428 . 1 1 97 97 ASP N N 15 122.92 . . . . . . . 160 Asp N . 19301 1 429 . 1 1 98 98 VAL H H 1 7.73 . . . . . . . 161 Val H . 19301 1 430 . 1 1 98 98 VAL C C 13 173.15 . . . . . . . 161 Val C . 19301 1 431 . 1 1 98 98 VAL CA C 13 62.29 . . . . . . . 161 Val CA . 19301 1 432 . 1 1 98 98 VAL CB C 13 31.53 . . . . . . . 161 Val CB . 19301 1 433 . 1 1 98 98 VAL N N 15 120.81 . . . . . . . 161 Val N . 19301 1 434 . 1 1 99 99 ASP H H 1 7.80 . . . . . . . 162 Asp H . 19301 1 435 . 1 1 99 99 ASP C C 13 177.42 . . . . . . . 162 Asp C . 19301 1 436 . 1 1 99 99 ASP CA C 13 52.81 . . . . . . . 162 Asp CA . 19301 1 437 . 1 1 99 99 ASP CB C 13 40.67 . . . . . . . 162 Asp CB . 19301 1 438 . 1 1 99 99 ASP N N 15 120.89 . . . . . . . 162 Asp N . 19301 1 439 . 1 1 100 100 LEU H H 1 8.61 . . . . . . . 163 Leu H . 19301 1 440 . 1 1 100 100 LEU C C 13 175.40 . . . . . . . 163 Leu C . 19301 1 441 . 1 1 100 100 LEU CA C 13 52.61 . . . . . . . 163 Leu CA . 19301 1 442 . 1 1 100 100 LEU CB C 13 40.10 . . . . . . . 163 Leu CB . 19301 1 443 . 1 1 100 100 LEU N N 15 126.13 . . . . . . . 163 Leu N . 19301 1 444 . 1 1 101 101 SER H H 1 8.27 . . . . . . . 164 Ser H . 19301 1 445 . 1 1 101 101 SER C C 13 175.82 . . . . . . . 164 Ser C . 19301 1 446 . 1 1 101 101 SER CA C 13 61.12 . . . . . . . 164 Ser CA . 19301 1 447 . 1 1 101 101 SER CB C 13 62.15 . . . . . . . 164 Ser CB . 19301 1 448 . 1 1 101 101 SER N N 15 116.57 . . . . . . . 164 Ser N . 19301 1 449 . 1 1 102 102 GLY H H 1 8.98 . . . . . . . 165 Gly H . 19301 1 450 . 1 1 102 102 GLY C C 13 174.67 . . . . . . . 165 Gly C . 19301 1 451 . 1 1 102 102 GLY CA C 13 44.45 . . . . . . . 165 Gly CA . 19301 1 452 . 1 1 102 102 GLY N N 15 113.43 . . . . . . . 165 Gly N . 19301 1 453 . 1 1 103 103 VAL H H 1 8.21 . . . . . . . 166 Val H . 19301 1 454 . 1 1 103 103 VAL C C 13 174.19 . . . . . . . 166 Val C . 19301 1 455 . 1 1 103 103 VAL CA C 13 62.89 . . . . . . . 166 Val CA . 19301 1 456 . 1 1 103 103 VAL CB C 13 30.29 . . . . . . . 166 Val CB . 19301 1 457 . 1 1 103 103 VAL N N 15 123.78 . . . . . . . 166 Val N . 19301 1 458 . 1 1 104 104 LYS H H 1 9.21 . . . . . . . 167 Lys H . 19301 1 459 . 1 1 104 104 LYS C C 13 175.31 . . . . . . . 167 Lys C . 19301 1 460 . 1 1 104 104 LYS CA C 13 54.21 . . . . . . . 167 Lys CA . 19301 1 461 . 1 1 104 104 LYS CB C 13 33.26 . . . . . . . 167 Lys CB . 19301 1 462 . 1 1 104 104 LYS N N 15 131.19 . . . . . . . 167 Lys N . 19301 1 463 . 1 1 105 105 PHE H H 1 8.52 . . . . . . . 168 Phe H . 19301 1 464 . 1 1 105 105 PHE C C 13 173.57 . . . . . . . 168 Phe C . 19301 1 465 . 1 1 105 105 PHE CA C 13 55.16 . . . . . . . 168 Phe CA . 19301 1 466 . 1 1 105 105 PHE CB C 13 45.90 . . . . . . . 168 Phe CB . 19301 1 467 . 1 1 105 105 PHE N N 15 118.75 . . . . . . . 168 Phe N . 19301 1 468 . 1 1 106 106 ALA H H 1 8.29 . . . . . . . 169 Ala H . 19301 1 469 . 1 1 106 106 ALA C C 13 176.06 . . . . . . . 169 Ala C . 19301 1 470 . 1 1 106 106 ALA CA C 13 51.78 . . . . . . . 169 Ala CA . 19301 1 471 . 1 1 106 106 ALA CB C 13 23.85 . . . . . . . 169 Ala CB . 19301 1 472 . 1 1 106 106 ALA N N 15 118.87 . . . . . . . 169 Ala N . 19301 1 473 . 1 1 107 107 VAL H H 1 9.68 . . . . . . . 170 Val H . 19301 1 474 . 1 1 107 107 VAL C C 13 172.75 . . . . . . . 170 Val C . 19301 1 475 . 1 1 107 107 VAL CA C 13 60.65 . . . . . . . 170 Val CA . 19301 1 476 . 1 1 107 107 VAL CB C 13 34.65 . . . . . . . 170 Val CB . 19301 1 477 . 1 1 107 107 VAL N N 15 121.76 . . . . . . . 170 Val N . 19301 1 478 . 1 1 108 108 PHE H H 1 8.96 . . . . . . . 171 Phe H . 19301 1 479 . 1 1 108 108 PHE C C 13 173.82 . . . . . . . 171 Phe C . 19301 1 480 . 1 1 108 108 PHE CA C 13 57.45 . . . . . . . 171 Phe CA . 19301 1 481 . 1 1 108 108 PHE CB C 13 40.02 . . . . . . . 171 Phe CB . 19301 1 482 . 1 1 108 108 PHE N N 15 126.11 . . . . . . . 171 Phe N . 19301 1 483 . 1 1 109 109 GLY H H 1 8.55 . . . . . . . 172 Gly H . 19301 1 484 . 1 1 109 109 GLY C C 13 170.52 . . . . . . . 172 Gly C . 19301 1 485 . 1 1 109 109 GLY CA C 13 43.92 . . . . . . . 172 Gly CA . 19301 1 486 . 1 1 109 109 GLY N N 15 117.18 . . . . . . . 172 Gly N . 19301 1 487 . 1 1 110 110 LEU H H 1 7.67 . . . . . . . 173 Leu H . 19301 1 488 . 1 1 110 110 LEU C C 13 173.78 . . . . . . . 173 Leu C . 19301 1 489 . 1 1 110 110 LEU CA C 13 56.15 . . . . . . . 173 Leu CA . 19301 1 490 . 1 1 110 110 LEU N N 15 125.05 . . . . . . . 173 Leu N . 19301 1 491 . 1 1 111 111 GLY H H 1 6.97 . . . . . . . 174 Gly H . 19301 1 492 . 1 1 111 111 GLY C C 13 174.11 . . . . . . . 174 Gly C . 19301 1 493 . 1 1 111 111 GLY CA C 13 45.20 . . . . . . . 174 Gly CA . 19301 1 494 . 1 1 111 111 GLY N N 15 107.71 . . . . . . . 174 Gly N . 19301 1 495 . 1 1 112 112 ASN H H 1 8.99 . . . . . . . 175 Asn H . 19301 1 496 . 1 1 112 112 ASN C C 13 175.73 . . . . . . . 175 Asn C . 19301 1 497 . 1 1 112 112 ASN CA C 13 53.23 . . . . . . . 175 Asn CA . 19301 1 498 . 1 1 112 112 ASN CB C 13 39.12 . . . . . . . 175 Asn CB . 19301 1 499 . 1 1 112 112 ASN N N 15 119.98 . . . . . . . 175 Asn N . 19301 1 500 . 1 1 113 113 LYS H H 1 8.79 . . . . . . . 176 Lys H . 19301 1 501 . 1 1 113 113 LYS C C 13 176.79 . . . . . . . 176 Lys C . 19301 1 502 . 1 1 113 113 LYS CA C 13 58.17 . . . . . . . 176 Lys CA . 19301 1 503 . 1 1 113 113 LYS CB C 13 31.03 . . . . . . . 176 Lys CB . 19301 1 504 . 1 1 113 113 LYS N N 15 127.60 . . . . . . . 176 Lys N . 19301 1 505 . 1 1 114 114 THR H H 1 8.72 . . . . . . . 177 Thr H . 19301 1 506 . 1 1 114 114 THR C C 13 174.62 . . . . . . . 177 Thr C . 19301 1 507 . 1 1 114 114 THR CA C 13 63.33 . . . . . . . 177 Thr CA . 19301 1 508 . 1 1 114 114 THR N N 15 113.12 . . . . . . . 177 Thr N . 19301 1 509 . 1 1 115 115 TYR H H 1 7.32 . . . . . . . 178 Tyr H . 19301 1 510 . 1 1 115 115 TYR C C 13 175.53 . . . . . . . 178 Tyr C . 19301 1 511 . 1 1 115 115 TYR CA C 13 57.65 . . . . . . . 178 Tyr CA . 19301 1 512 . 1 1 115 115 TYR CB C 13 37.14 . . . . . . . 178 Tyr CB . 19301 1 513 . 1 1 115 115 TYR N N 15 120.72 . . . . . . . 178 Tyr N . 19301 1 514 . 1 1 118 118 PHE C C 13 176.32 . . . . . . . 181 Phe C . 19301 1 515 . 1 1 118 118 PHE CA C 13 55.72 . . . . . . . 181 Phe CA . 19301 1 516 . 1 1 119 119 ASN H H 1 9.70 . . . . . . . 182 Asn H . 19301 1 517 . 1 1 119 119 ASN C C 13 179.39 . . . . . . . 182 Asn C . 19301 1 518 . 1 1 119 119 ASN CA C 13 54.63 . . . . . . . 182 Asn CA . 19301 1 519 . 1 1 119 119 ASN CB C 13 38.81 . . . . . . . 182 Asn CB . 19301 1 520 . 1 1 119 119 ASN N N 15 127.77 . . . . . . . 182 Asn N . 19301 1 521 . 1 1 122 122 GLY H H 1 8.27 . . . . . . . 185 Gly H . 19301 1 522 . 1 1 122 122 GLY C C 13 174.07 . . . . . . . 185 Gly C . 19301 1 523 . 1 1 122 122 GLY CA C 13 46.38 . . . . . . . 185 Gly CA . 19301 1 524 . 1 1 122 122 GLY N N 15 107.76 . . . . . . . 185 Gly N . 19301 1 525 . 1 1 123 123 LYS H H 1 7.77 . . . . . . . 186 Lys H . 19301 1 526 . 1 1 123 123 LYS C C 13 178.76 . . . . . . . 186 Lys C . 19301 1 527 . 1 1 123 123 LYS CA C 13 59.28 . . . . . . . 186 Lys CA . 19301 1 528 . 1 1 123 123 LYS CB C 13 32.08 . . . . . . . 186 Lys CB . 19301 1 529 . 1 1 123 123 LYS N N 15 116.98 . . . . . . . 186 Lys N . 19301 1 530 . 1 1 124 124 TYR H H 1 8.02 . . . . . . . 187 Tyr H . 19301 1 531 . 1 1 124 124 TYR C C 13 176.58 . . . . . . . 187 Tyr C . 19301 1 532 . 1 1 124 124 TYR CA C 13 61.68 . . . . . . . 187 Tyr CA . 19301 1 533 . 1 1 124 124 TYR CB C 13 37.36 . . . . . . . 187 Tyr CB . 19301 1 534 . 1 1 124 124 TYR N N 15 120.60 . . . . . . . 187 Tyr N . 19301 1 535 . 1 1 125 125 VAL H H 1 8.38 . . . . . . . 188 Val H . 19301 1 536 . 1 1 125 125 VAL C C 13 176.18 . . . . . . . 188 Val C . 19301 1 537 . 1 1 125 125 VAL CA C 13 66.61 . . . . . . . 188 Val CA . 19301 1 538 . 1 1 125 125 VAL CB C 13 30.98 . . . . . . . 188 Val CB . 19301 1 539 . 1 1 125 125 VAL N N 15 118.63 . . . . . . . 188 Val N . 19301 1 540 . 1 1 126 126 ASP H H 1 7.56 . . . . . . . 189 Asp H . 19301 1 541 . 1 1 126 126 ASP C C 13 176.42 . . . . . . . 189 Asp C . 19301 1 542 . 1 1 126 126 ASP CA C 13 57.39 . . . . . . . 189 Asp CA . 19301 1 543 . 1 1 126 126 ASP CB C 13 44.18 . . . . . . . 189 Asp CB . 19301 1 544 . 1 1 126 126 ASP N N 15 115.75 . . . . . . . 189 Asp N . 19301 1 545 . 1 1 127 127 LYS H H 1 7.33 . . . . . . . 190 Lys H . 19301 1 546 . 1 1 127 127 LYS C C 13 179.53 . . . . . . . 190 Lys C . 19301 1 547 . 1 1 127 127 LYS CA C 13 57.59 . . . . . . . 190 Lys CA . 19301 1 548 . 1 1 127 127 LYS CB C 13 31.22 . . . . . . . 190 Lys CB . 19301 1 549 . 1 1 127 127 LYS N N 15 116.33 . . . . . . . 190 Lys N . 19301 1 550 . 1 1 128 128 ARG H H 1 8.70 . . . . . . . 191 Arg H . 19301 1 551 . 1 1 128 128 ARG C C 13 178.19 . . . . . . . 191 Arg C . 19301 1 552 . 1 1 128 128 ARG CA C 13 56.16 . . . . . . . 191 Arg CA . 19301 1 553 . 1 1 128 128 ARG CB C 13 28.21 . . . . . . . 191 Arg CB . 19301 1 554 . 1 1 128 128 ARG N N 15 120.97 . . . . . . . 191 Arg N . 19301 1 555 . 1 1 129 129 LEU H H 1 7.78 . . . . . . . 192 Leu H . 19301 1 556 . 1 1 129 129 LEU C C 13 178.45 . . . . . . . 192 Leu C . 19301 1 557 . 1 1 129 129 LEU CA C 13 57.61 . . . . . . . 192 Leu CA . 19301 1 558 . 1 1 129 129 LEU CB C 13 37.85 . . . . . . . 192 Leu CB . 19301 1 559 . 1 1 129 129 LEU N N 15 116.83 . . . . . . . 192 Leu N . 19301 1 560 . 1 1 130 130 GLU H H 1 6.35 . . . . . . . 193 Glu H . 19301 1 561 . 1 1 130 130 GLU C C 13 180.61 . . . . . . . 193 Glu C . 19301 1 562 . 1 1 130 130 GLU CA C 13 58.04 . . . . . . . 193 Glu CA . 19301 1 563 . 1 1 130 130 GLU CB C 13 28.93 . . . . . . . 193 Glu CB . 19301 1 564 . 1 1 130 130 GLU N N 15 117.56 . . . . . . . 193 Glu N . 19301 1 565 . 1 1 131 131 GLN H H 1 8.00 . . . . . . . 194 Gln H . 19301 1 566 . 1 1 131 131 GLN C C 13 178.43 . . . . . . . 194 Gln C . 19301 1 567 . 1 1 131 131 GLN CA C 13 58.53 . . . . . . . 194 Gln CA . 19301 1 568 . 1 1 131 131 GLN CB C 13 27.52 . . . . . . . 194 Gln CB . 19301 1 569 . 1 1 131 131 GLN N N 15 122.54 . . . . . . . 194 Gln N . 19301 1 570 . 1 1 132 132 LEU H H 1 7.54 . . . . . . . 195 Leu H . 19301 1 571 . 1 1 132 132 LEU C C 13 176.15 . . . . . . . 195 Leu C . 19301 1 572 . 1 1 132 132 LEU CA C 13 54.74 . . . . . . . 195 Leu CA . 19301 1 573 . 1 1 132 132 LEU N N 15 117.90 . . . . . . . 195 Leu N . 19301 1 574 . 1 1 133 133 GLY H H 1 7.67 . . . . . . . 196 Gly H . 19301 1 575 . 1 1 133 133 GLY C C 13 174.09 . . . . . . . 196 Gly C . 19301 1 576 . 1 1 133 133 GLY CA C 13 44.08 . . . . . . . 196 Gly CA . 19301 1 577 . 1 1 133 133 GLY N N 15 106.83 . . . . . . . 196 Gly N . 19301 1 578 . 1 1 134 134 ALA H H 1 7.79 . . . . . . . 197 Ala H . 19301 1 579 . 1 1 134 134 ALA C C 13 175.92 . . . . . . . 197 Ala C . 19301 1 580 . 1 1 134 134 ALA CA C 13 51.62 . . . . . . . 197 Ala CA . 19301 1 581 . 1 1 134 134 ALA CB C 13 19.24 . . . . . . . 197 Ala CB . 19301 1 582 . 1 1 134 134 ALA N N 15 123.29 . . . . . . . 197 Ala N . 19301 1 583 . 1 1 135 135 GLN H H 1 9.27 . . . . . . . 198 Gln H . 19301 1 584 . 1 1 135 135 GLN C C 13 173.32 . . . . . . . 198 Gln C . 19301 1 585 . 1 1 135 135 GLN CA C 13 53.89 . . . . . . . 198 Gln CA . 19301 1 586 . 1 1 135 135 GLN CB C 13 29.84 . . . . . . . 198 Gln CB . 19301 1 587 . 1 1 135 135 GLN N N 15 121.47 . . . . . . . 198 Gln N . 19301 1 588 . 1 1 136 136 ARG H H 1 8.56 . . . . . . . 199 Arg H . 19301 1 589 . 1 1 136 136 ARG C C 13 177.98 . . . . . . . 199 Arg C . 19301 1 590 . 1 1 136 136 ARG CA C 13 55.04 . . . . . . . 199 Arg CA . 19301 1 591 . 1 1 136 136 ARG N N 15 130.88 . . . . . . . 199 Arg N . 19301 1 592 . 1 1 137 137 ILE H H 1 8.88 . . . . . . . 200 Ile H . 19301 1 593 . 1 1 137 137 ILE CA C 13 59.26 . . . . . . . 200 Ile CA . 19301 1 594 . 1 1 137 137 ILE N N 15 125.01 . . . . . . . 200 Ile N . 19301 1 595 . 1 1 138 138 PHE C C 13 171.57 . . . . . . . 201 Phe C . 19301 1 596 . 1 1 138 138 PHE CA C 13 57.40 . . . . . . . 201 Phe CA . 19301 1 597 . 1 1 139 139 GLU H H 1 5.76 . . . . . . . 202 Glu H . 19301 1 598 . 1 1 139 139 GLU C C 13 172.96 . . . . . . . 202 Glu C . 19301 1 599 . 1 1 139 139 GLU CA C 13 55.44 . . . . . . . 202 Glu CA . 19301 1 600 . 1 1 139 139 GLU CB C 13 29.54 . . . . . . . 202 Glu CB . 19301 1 601 . 1 1 139 139 GLU N N 15 123.88 . . . . . . . 202 Glu N . 19301 1 602 . 1 1 140 140 LEU H H 1 7.97 . . . . . . . 203 Leu H . 19301 1 603 . 1 1 140 140 LEU C C 13 177.89 . . . . . . . 203 Leu C . 19301 1 604 . 1 1 140 140 LEU CA C 13 54.83 . . . . . . . 203 Leu CA . 19301 1 605 . 1 1 140 140 LEU CB C 13 40.99 . . . . . . . 203 Leu CB . 19301 1 606 . 1 1 140 140 LEU N N 15 123.96 . . . . . . . 203 Leu N . 19301 1 607 . 1 1 141 141 GLY H H 1 8.79 . . . . . . . 204 Gly H . 19301 1 608 . 1 1 141 141 GLY C C 13 171.45 . . . . . . . 204 Gly C . 19301 1 609 . 1 1 141 141 GLY CA C 13 44.65 . . . . . . . 204 Gly CA . 19301 1 610 . 1 1 141 141 GLY N N 15 117.26 . . . . . . . 204 Gly N . 19301 1 611 . 1 1 142 142 LEU H H 1 8.53 . . . . . . . 205 Leu H . 19301 1 612 . 1 1 142 142 LEU C C 13 175.53 . . . . . . . 205 Leu C . 19301 1 613 . 1 1 142 142 LEU CA C 13 51.10 . . . . . . . 205 Leu CA . 19301 1 614 . 1 1 142 142 LEU CB C 13 40.99 . . . . . . . 205 Leu CB . 19301 1 615 . 1 1 142 142 LEU N N 15 127.01 . . . . . . . 205 Leu N . 19301 1 616 . 1 1 143 143 GLY H H 1 8.44 . . . . . . . 206 Gly H . 19301 1 617 . 1 1 143 143 GLY C C 13 173.60 . . . . . . . 206 Gly C . 19301 1 618 . 1 1 143 143 GLY CA C 13 45.77 . . . . . . . 206 Gly CA . 19301 1 619 . 1 1 143 143 GLY N N 15 112.67 . . . . . . . 206 Gly N . 19301 1 620 . 1 1 144 144 ASP H H 1 9.56 . . . . . . . 207 Asp H . 19301 1 621 . 1 1 144 144 ASP C C 13 176.86 . . . . . . . 207 Asp C . 19301 1 622 . 1 1 144 144 ASP CA C 13 51.95 . . . . . . . 207 Asp CA . 19301 1 623 . 1 1 144 144 ASP CB C 13 42.56 . . . . . . . 207 Asp CB . 19301 1 624 . 1 1 144 144 ASP N N 15 125.31 . . . . . . . 207 Asp N . 19301 1 625 . 1 1 145 145 ASP H H 1 10.16 . . . . . . . 208 Asp H . 19301 1 626 . 1 1 145 145 ASP C C 13 176.22 . . . . . . . 208 Asp C . 19301 1 627 . 1 1 145 145 ASP CA C 13 54.26 . . . . . . . 208 Asp CA . 19301 1 628 . 1 1 145 145 ASP CB C 13 41.13 . . . . . . . 208 Asp CB . 19301 1 629 . 1 1 145 145 ASP N N 15 125.56 . . . . . . . 208 Asp N . 19301 1 630 . 1 1 146 146 ASP H H 1 8.34 . . . . . . . 209 Asp H . 19301 1 631 . 1 1 146 146 ASP C C 13 176.19 . . . . . . . 209 Asp C . 19301 1 632 . 1 1 146 146 ASP CA C 13 55.28 . . . . . . . 209 Asp CA . 19301 1 633 . 1 1 146 146 ASP N N 15 117.55 . . . . . . . 209 Asp N . 19301 1 634 . 1 1 147 147 GLY H H 1 7.16 . . . . . . . 210 Gly H . 19301 1 635 . 1 1 147 147 GLY C C 13 173.67 . . . . . . . 210 Gly C . 19301 1 636 . 1 1 147 147 GLY CA C 13 44.66 . . . . . . . 210 Gly CA . 19301 1 637 . 1 1 147 147 GLY N N 15 107.68 . . . . . . . 210 Gly N . 19301 1 638 . 1 1 148 148 ASN H H 1 9.48 . . . . . . . 211 Asn H . 19301 1 639 . 1 1 148 148 ASN C C 13 179.93 . . . . . . . 211 Asn C . 19301 1 640 . 1 1 148 148 ASN CA C 13 54.62 . . . . . . . 211 Asn CA . 19301 1 641 . 1 1 148 148 ASN CB C 13 40.06 . . . . . . . 211 Asn CB . 19301 1 642 . 1 1 148 148 ASN N N 15 127.86 . . . . . . . 211 Asn N . 19301 1 643 . 1 1 149 149 LEU H H 1 8.20 . . . . . . . 212 Leu H . 19301 1 644 . 1 1 149 149 LEU CA C 13 61.25 . . . . . . . 212 Leu CA . 19301 1 645 . 1 1 149 149 LEU N N 15 122.74 . . . . . . . 212 Leu N . 19301 1 646 . 1 1 155 155 THR C C 13 175.65 . . . . . . . 218 Thr C . 19301 1 647 . 1 1 155 155 THR CA C 13 66.97 . . . . . . . 218 Thr CA . 19301 1 648 . 1 1 156 156 TRP H H 1 7.61 . . . . . . . 219 Trp H . 19301 1 649 . 1 1 156 156 TRP C C 13 177.66 . . . . . . . 219 Trp C . 19301 1 650 . 1 1 156 156 TRP CA C 13 62.15 . . . . . . . 219 Trp CA . 19301 1 651 . 1 1 156 156 TRP CB C 13 28.91 . . . . . . . 219 Trp CB . 19301 1 652 . 1 1 156 156 TRP N N 15 124.57 . . . . . . . 219 Trp N . 19301 1 653 . 1 1 158 158 GLU C C 13 177.48 . . . . . . . 221 Glu C . 19301 1 654 . 1 1 158 158 GLU CA C 13 57.27 . . . . . . . 221 Glu CA . 19301 1 655 . 1 1 159 159 GLN H H 1 6.80 . . . . . . . 222 Gln H . 19301 1 656 . 1 1 159 159 GLN C C 13 176.22 . . . . . . . 222 Gln C . 19301 1 657 . 1 1 159 159 GLN CA C 13 55.76 . . . . . . . 222 Gln CA . 19301 1 658 . 1 1 159 159 GLN CB C 13 30.08 . . . . . . . 222 Gln CB . 19301 1 659 . 1 1 159 159 GLN N N 15 115.13 . . . . . . . 222 Gln N . 19301 1 660 . 1 1 160 160 PHE H H 1 8.01 . . . . . . . 223 Phe H . 19301 1 661 . 1 1 160 160 PHE C C 13 175.80 . . . . . . . 223 Phe C . 19301 1 662 . 1 1 160 160 PHE CA C 13 58.55 . . . . . . . 223 Phe CA . 19301 1 663 . 1 1 160 160 PHE CB C 13 37.69 . . . . . . . 223 Phe CB . 19301 1 664 . 1 1 160 160 PHE N N 15 125.44 . . . . . . . 223 Phe N . 19301 1 665 . 1 1 161 161 TRP H H 1 6.60 . . . . . . . 224 Trp H . 19301 1 666 . 1 1 161 161 TRP C C 13 177.24 . . . . . . . 224 Trp C . 19301 1 667 . 1 1 161 161 TRP CA C 13 60.75 . . . . . . . 224 Trp CA . 19301 1 668 . 1 1 161 161 TRP CB C 13 25.76 . . . . . . . 224 Trp CB . 19301 1 669 . 1 1 161 161 TRP N N 15 116.26 . . . . . . . 224 Trp N . 19301 1 670 . 1 1 162 162 PRO C C 13 178.73 . . . . . . . 225 Pro C . 19301 1 671 . 1 1 162 162 PRO CA C 13 65.90 . . . . . . . 225 Pro CA . 19301 1 672 . 1 1 163 163 ALA H H 1 6.59 . . . . . . . 226 Ala H . 19301 1 673 . 1 1 163 163 ALA C C 13 180.94 . . . . . . . 226 Ala C . 19301 1 674 . 1 1 163 163 ALA CA C 13 54.71 . . . . . . . 226 Ala CA . 19301 1 675 . 1 1 163 163 ALA CB C 13 17.15 . . . . . . . 226 Ala CB . 19301 1 676 . 1 1 163 163 ALA N N 15 120.87 . . . . . . . 226 Ala N . 19301 1 677 . 1 1 164 164 VAL H H 1 7.64 . . . . . . . 227 Val H . 19301 1 678 . 1 1 164 164 VAL C C 13 178.29 . . . . . . . 227 Val C . 19301 1 679 . 1 1 164 164 VAL CA C 13 66.34 . . . . . . . 227 Val CA . 19301 1 680 . 1 1 164 164 VAL CB C 13 30.51 . . . . . . . 227 Val CB . 19301 1 681 . 1 1 164 164 VAL N N 15 122.74 . . . . . . . 227 Val N . 19301 1 682 . 1 1 165 165 CYS H H 1 8.31 . . . . . . . 228 Cys H . 19301 1 683 . 1 1 165 165 CYS C C 13 177.51 . . . . . . . 228 Cys C . 19301 1 684 . 1 1 165 165 CYS CA C 13 63.61 . . . . . . . 228 Cys CA . 19301 1 685 . 1 1 165 165 CYS CB C 13 26.06 . . . . . . . 228 Cys CB . 19301 1 686 . 1 1 165 165 CYS N N 15 117.89 . . . . . . . 228 Cys N . 19301 1 687 . 1 1 166 166 GLU H H 1 7.94 . . . . . . . 229 Glu H . 19301 1 688 . 1 1 166 166 GLU C C 13 178.63 . . . . . . . 229 Glu C . 19301 1 689 . 1 1 166 166 GLU CA C 13 58.30 . . . . . . . 229 Glu CA . 19301 1 690 . 1 1 166 166 GLU CB C 13 28.34 . . . . . . . 229 Glu CB . 19301 1 691 . 1 1 166 166 GLU N N 15 119.04 . . . . . . . 229 Glu N . 19301 1 692 . 1 1 167 167 HIS H H 1 7.85 . . . . . . . 230 His H . 19301 1 693 . 1 1 167 167 HIS C C 13 177.17 . . . . . . . 230 His C . 19301 1 694 . 1 1 167 167 HIS CA C 13 59.75 . . . . . . . 230 His CA . 19301 1 695 . 1 1 167 167 HIS N N 15 118.22 . . . . . . . 230 His N . 19301 1 696 . 1 1 168 168 PHE H H 1 8.10 . . . . . . . 231 Phe H . 19301 1 697 . 1 1 168 168 PHE C C 13 175.74 . . . . . . . 231 Phe C . 19301 1 698 . 1 1 168 168 PHE CA C 13 57.97 . . . . . . . 231 Phe CA . 19301 1 699 . 1 1 168 168 PHE CB C 13 39.02 . . . . . . . 231 Phe CB . 19301 1 700 . 1 1 168 168 PHE N N 15 112.51 . . . . . . . 231 Phe N . 19301 1 701 . 1 1 169 169 GLY H H 1 7.81 . . . . . . . 232 Gly H . 19301 1 702 . 1 1 169 169 GLY C C 13 175.07 . . . . . . . 232 Gly C . 19301 1 703 . 1 1 169 169 GLY CA C 13 46.65 . . . . . . . 232 Gly CA . 19301 1 704 . 1 1 169 169 GLY N N 15 111.37 . . . . . . . 232 Gly N . 19301 1 705 . 1 1 170 170 VAL H H 1 7.62 . . . . . . . 233 Val H . 19301 1 706 . 1 1 170 170 VAL C C 13 174.49 . . . . . . . 233 Val C . 19301 1 707 . 1 1 170 170 VAL CA C 13 59.41 . . . . . . . 233 Val CA . 19301 1 708 . 1 1 170 170 VAL CB C 13 33.22 . . . . . . . 233 Val CB . 19301 1 709 . 1 1 170 170 VAL N N 15 113.52 . . . . . . . 233 Val N . 19301 1 710 . 1 1 171 171 GLU H H 1 7.91 . . . . . . . 234 Glu H . 19301 1 711 . 1 1 171 171 GLU C C 13 175.11 . . . . . . . 234 Glu C . 19301 1 712 . 1 1 171 171 GLU CA C 13 54.40 . . . . . . . 234 Glu CA . 19301 1 713 . 1 1 171 171 GLU CB C 13 31.71 . . . . . . . 234 Glu CB . 19301 1 714 . 1 1 171 171 GLU N N 15 119.15 . . . . . . . 234 Glu N . 19301 1 715 . 1 1 172 172 ALA H H 1 8.40 . . . . . . . 235 Ala H . 19301 1 716 . 1 1 172 172 ALA C C 13 178.41 . . . . . . . 235 Ala C . 19301 1 717 . 1 1 172 172 ALA CA C 13 51.48 . . . . . . . 235 Ala CA . 19301 1 718 . 1 1 172 172 ALA CB C 13 17.89 . . . . . . . 235 Ala CB . 19301 1 719 . 1 1 172 172 ALA N N 15 123.90 . . . . . . . 235 Ala N . 19301 1 720 . 1 1 173 173 THR H H 1 8.10 . . . . . . . 236 Thr H . 19301 1 721 . 1 1 173 173 THR C C 13 175.56 . . . . . . . 236 Thr C . 19301 1 722 . 1 1 173 173 THR CA C 13 61.26 . . . . . . . 236 Thr CA . 19301 1 723 . 1 1 173 173 THR CB C 13 69.23 . . . . . . . 236 Thr CB . 19301 1 724 . 1 1 173 173 THR N N 15 114.26 . . . . . . . 236 Thr N . 19301 1 725 . 1 1 174 174 GLY H H 1 8.11 . . . . . . . 237 Gly H . 19301 1 726 . 1 1 174 174 GLY C C 13 173.66 . . . . . . . 237 Gly C . 19301 1 727 . 1 1 174 174 GLY CA C 13 44.53 . . . . . . . 237 Gly CA . 19301 1 728 . 1 1 174 174 GLY N N 15 110.52 . . . . . . . 237 Gly N . 19301 1 729 . 1 1 175 175 GLU H H 1 7.90 . . . . . . . 238 Glu H . 19301 1 730 . 1 1 175 175 GLU C C 13 176.17 . . . . . . . 238 Glu C . 19301 1 731 . 1 1 175 175 GLU CA C 13 55.37 . . . . . . . 238 Glu CA . 19301 1 732 . 1 1 175 175 GLU CB C 13 29.86 . . . . . . . 238 Glu CB . 19301 1 733 . 1 1 175 175 GLU N N 15 120.77 . . . . . . . 238 Glu N . 19301 1 734 . 1 1 176 176 GLU H H 1 8.47 . . . . . . . 239 Glu H . 19301 1 735 . 1 1 176 176 GLU C C 13 175.91 . . . . . . . 239 Glu C . 19301 1 736 . 1 1 176 176 GLU CA C 13 55.83 . . . . . . . 239 Glu CA . 19301 1 737 . 1 1 176 176 GLU CB C 13 29.20 . . . . . . . 239 Glu CB . 19301 1 738 . 1 1 176 176 GLU N N 15 123.47 . . . . . . . 239 Glu N . 19301 1 739 . 1 1 177 177 SER H H 1 8.14 . . . . . . . 240 Ser H . 19301 1 740 . 1 1 177 177 SER C C 13 173.82 . . . . . . . 240 Ser C . 19301 1 741 . 1 1 177 177 SER CA C 13 57.34 . . . . . . . 240 Ser CA . 19301 1 742 . 1 1 177 177 SER CB C 13 63.74 . . . . . . . 240 Ser CB . 19301 1 743 . 1 1 177 177 SER N N 15 118.20 . . . . . . . 240 Ser N . 19301 1 744 . 1 1 178 178 SER H H 1 8.41 . . . . . . . 241 Ser H . 19301 1 745 . 1 1 178 178 SER C C 13 174.17 . . . . . . . 241 Ser C . 19301 1 746 . 1 1 178 178 SER CA C 13 57.52 . . . . . . . 241 Ser CA . 19301 1 747 . 1 1 178 178 SER CB C 13 62.61 . . . . . . . 241 Ser CB . 19301 1 748 . 1 1 178 178 SER N N 15 118.61 . . . . . . . 241 Ser N . 19301 1 749 . 1 1 179 179 ILE H H 1 8.41 . . . . . . . 242 Ile H . 19301 1 750 . 1 1 179 179 ILE C C 13 176.11 . . . . . . . 242 Ile C . 19301 1 751 . 1 1 179 179 ILE CA C 13 59.88 . . . . . . . 242 Ile CA . 19301 1 752 . 1 1 179 179 ILE CB C 13 39.17 . . . . . . . 242 Ile CB . 19301 1 753 . 1 1 179 179 ILE N N 15 125.24 . . . . . . . 242 Ile N . 19301 1 754 . 1 1 180 180 ARG H H 1 8.15 . . . . . . . 243 Arg H . 19301 1 755 . 1 1 180 180 ARG CA C 13 54.37 . . . . . . . 243 Arg CA . 19301 1 756 . 1 1 180 180 ARG CB C 13 29.64 . . . . . . . 243 Arg CB . 19301 1 757 . 1 1 180 180 ARG N N 15 124.79 . . . . . . . 243 Arg N . 19301 1 758 . 1 1 181 181 GLN C C 13 173.90 . . . . . . . 244 Gln C . 19301 1 759 . 1 1 181 181 GLN CA C 13 54.76 . . . . . . . 244 Gln CA . 19301 1 760 . 1 1 182 182 TYR H H 1 7.68 . . . . . . . 245 Tyr H . 19301 1 761 . 1 1 182 182 TYR C C 13 173.78 . . . . . . . 245 Tyr C . 19301 1 762 . 1 1 182 182 TYR CA C 13 55.31 . . . . . . . 245 Tyr CA . 19301 1 763 . 1 1 182 182 TYR CB C 13 41.88 . . . . . . . 245 Tyr CB . 19301 1 764 . 1 1 182 182 TYR N N 15 115.20 . . . . . . . 245 Tyr N . 19301 1 765 . 1 1 183 183 GLU H H 1 8.78 . . . . . . . 246 Glu H . 19301 1 766 . 1 1 183 183 GLU C C 13 174.74 . . . . . . . 246 Glu C . 19301 1 767 . 1 1 183 183 GLU CA C 13 53.06 . . . . . . . 246 Glu CA . 19301 1 768 . 1 1 183 183 GLU CB C 13 31.85 . . . . . . . 246 Glu CB . 19301 1 769 . 1 1 183 183 GLU N N 15 118.38 . . . . . . . 246 Glu N . 19301 1 770 . 1 1 184 184 LEU H H 1 8.40 . . . . . . . 247 Leu H . 19301 1 771 . 1 1 184 184 LEU C C 13 176.45 . . . . . . . 247 Leu C . 19301 1 772 . 1 1 184 184 LEU CA C 13 54.52 . . . . . . . 247 Leu CA . 19301 1 773 . 1 1 184 184 LEU CB C 13 42.71 . . . . . . . 247 Leu CB . 19301 1 774 . 1 1 184 184 LEU N N 15 126.42 . . . . . . . 247 Leu N . 19301 1 775 . 1 1 185 185 VAL H H 1 8.98 . . . . . . . 248 Val H . 19301 1 776 . 1 1 185 185 VAL C C 13 173.87 . . . . . . . 248 Val C . 19301 1 777 . 1 1 185 185 VAL CA C 13 61.28 . . . . . . . 248 Val CA . 19301 1 778 . 1 1 185 185 VAL CB C 13 33.47 . . . . . . . 248 Val CB . 19301 1 779 . 1 1 185 185 VAL N N 15 129.34 . . . . . . . 248 Val N . 19301 1 780 . 1 1 186 186 VAL H H 1 8.22 . . . . . . . 249 Val H . 19301 1 781 . 1 1 186 186 VAL C C 13 175.98 . . . . . . . 249 Val C . 19301 1 782 . 1 1 186 186 VAL CA C 13 61.90 . . . . . . . 249 Val CA . 19301 1 783 . 1 1 186 186 VAL CB C 13 31.52 . . . . . . . 249 Val CB . 19301 1 784 . 1 1 186 186 VAL N N 15 125.54 . . . . . . . 249 Val N . 19301 1 785 . 1 1 187 187 HIS H H 1 8.43 . . . . . . . 250 His H . 19301 1 786 . 1 1 187 187 HIS CA C 13 54.14 . . . . . . . 250 His CA . 19301 1 787 . 1 1 187 187 HIS CB C 13 29.02 . . . . . . . 250 His CB . 19301 1 788 . 1 1 187 187 HIS N N 15 128.07 . . . . . . . 250 His N . 19301 1 789 . 1 1 189 189 ASP C C 13 174.67 . . . . . . . 252 Asp C . 19301 1 790 . 1 1 189 189 ASP CA C 13 53.52 . . . . . . . 252 Asp CA . 19301 1 791 . 1 1 189 189 ASP CB C 13 40.00 . . . . . . . 252 Asp CB . 19301 1 792 . 1 1 190 190 ILE H H 1 7.61 . . . . . . . 253 Ile H . 19301 1 793 . 1 1 190 190 ILE C C 13 173.62 . . . . . . . 253 Ile C . 19301 1 794 . 1 1 190 190 ILE CA C 13 59.63 . . . . . . . 253 Ile CA . 19301 1 795 . 1 1 190 190 ILE CB C 13 39.12 . . . . . . . 253 Ile CB . 19301 1 796 . 1 1 190 190 ILE N N 15 120.93 . . . . . . . 253 Ile N . 19301 1 797 . 1 1 191 191 ASP H H 1 7.91 . . . . . . . 254 Asp H . 19301 1 798 . 1 1 191 191 ASP C C 13 176.78 . . . . . . . 254 Asp C . 19301 1 799 . 1 1 191 191 ASP CA C 13 53.62 . . . . . . . 254 Asp CA . 19301 1 800 . 1 1 191 191 ASP CB C 13 41.44 . . . . . . . 254 Asp CB . 19301 1 801 . 1 1 191 191 ASP N N 15 127.39 . . . . . . . 254 Asp N . 19301 1 802 . 1 1 192 192 ALA H H 1 8.51 . . . . . . . 255 Ala H . 19301 1 803 . 1 1 192 192 ALA C C 13 179.32 . . . . . . . 255 Ala C . 19301 1 804 . 1 1 192 192 ALA CA C 13 54.34 . . . . . . . 255 Ala CA . 19301 1 805 . 1 1 192 192 ALA CB C 13 17.60 . . . . . . . 255 Ala CB . 19301 1 806 . 1 1 192 192 ALA N N 15 128.48 . . . . . . . 255 Ala N . 19301 1 807 . 1 1 193 193 ALA H H 1 8.39 . . . . . . . 256 Ala H . 19301 1 808 . 1 1 193 193 ALA C C 13 178.11 . . . . . . . 256 Ala C . 19301 1 809 . 1 1 193 193 ALA CA C 13 53.35 . . . . . . . 256 Ala CA . 19301 1 810 . 1 1 193 193 ALA N N 15 119.29 . . . . . . . 256 Ala N . 19301 1 811 . 1 1 194 194 LYS H H 1 7.74 . . . . . . . 257 Lys H . 19301 1 812 . 1 1 194 194 LYS C C 13 174.27 . . . . . . . 257 Lys C . 19301 1 813 . 1 1 194 194 LYS CA C 13 55.07 . . . . . . . 257 Lys CA . 19301 1 814 . 1 1 194 194 LYS CB C 13 31.87 . . . . . . . 257 Lys CB . 19301 1 815 . 1 1 194 194 LYS N N 15 115.67 . . . . . . . 257 Lys N . 19301 1 816 . 1 1 195 195 VAL H H 1 6.70 . . . . . . . 258 Val H . 19301 1 817 . 1 1 195 195 VAL C C 13 176.13 . . . . . . . 258 Val C . 19301 1 818 . 1 1 195 195 VAL CA C 13 61.49 . . . . . . . 258 Val CA . 19301 1 819 . 1 1 195 195 VAL CB C 13 33.14 . . . . . . . 258 Val CB . 19301 1 820 . 1 1 195 195 VAL N N 15 117.85 . . . . . . . 258 Val N . 19301 1 821 . 1 1 273 273 LYS C C 13 177.86 . . . . . . . 336 Lys C . 19301 1 822 . 1 1 273 273 LYS CA C 13 58.19 . . . . . . . 336 Lys CA . 19301 1 823 . 1 1 274 274 ILE H H 1 8.29 . . . . . . . 337 Ile H . 19301 1 824 . 1 1 274 274 ILE C C 13 176.07 . . . . . . . 337 Ile C . 19301 1 825 . 1 1 274 274 ILE CA C 13 59.70 . . . . . . . 337 Ile CA . 19301 1 826 . 1 1 274 274 ILE CB C 13 38.44 . . . . . . . 337 Ile CB . 19301 1 827 . 1 1 274 274 ILE N N 15 118.15 . . . . . . . 337 Ile N . 19301 1 828 . 1 1 275 275 LEU H H 1 8.12 . . . . . . . 338 Leu H . 19301 1 829 . 1 1 275 275 LEU C C 13 177.69 . . . . . . . 338 Leu C . 19301 1 830 . 1 1 275 275 LEU CA C 13 54.26 . . . . . . . 338 Leu CA . 19301 1 831 . 1 1 275 275 LEU N N 15 124.55 . . . . . . . 338 Leu N . 19301 1 832 . 1 1 276 276 GLY H H 1 7.69 . . . . . . . 339 Gly H . 19301 1 833 . 1 1 276 276 GLY C C 13 174.11 . . . . . . . 339 Gly C . 19301 1 834 . 1 1 276 276 GLY CA C 13 45.78 . . . . . . . 339 Gly CA . 19301 1 835 . 1 1 276 276 GLY N N 15 110.00 . . . . . . . 339 Gly N . 19301 1 836 . 1 1 277 277 ALA H H 1 7.67 . . . . . . . 340 Ala H . 19301 1 837 . 1 1 277 277 ALA C C 13 175.56 . . . . . . . 340 Ala C . 19301 1 838 . 1 1 277 277 ALA CA C 13 50.19 . . . . . . . 340 Ala CA . 19301 1 839 . 1 1 277 277 ALA CB C 13 21.10 . . . . . . . 340 Ala CB . 19301 1 840 . 1 1 277 277 ALA N N 15 120.65 . . . . . . . 340 Ala N . 19301 1 841 . 1 1 278 278 ASP H H 1 7.96 . . . . . . . 341 Asp H . 19301 1 842 . 1 1 278 278 ASP C C 13 177.30 . . . . . . . 341 Asp C . 19301 1 843 . 1 1 278 278 ASP CA C 13 52.44 . . . . . . . 341 Asp CA . 19301 1 844 . 1 1 278 278 ASP CB C 13 39.66 . . . . . . . 341 Asp CB . 19301 1 845 . 1 1 278 278 ASP N N 15 120.88 . . . . . . . 341 Asp N . 19301 1 846 . 1 1 279 279 LEU H H 1 8.54 . . . . . . . 342 Leu H . 19301 1 847 . 1 1 279 279 LEU C C 13 176.94 . . . . . . . 342 Leu C . 19301 1 848 . 1 1 279 279 LEU CA C 13 55.29 . . . . . . . 342 Leu CA . 19301 1 849 . 1 1 279 279 LEU CB C 13 41.21 . . . . . . . 342 Leu CB . 19301 1 850 . 1 1 279 279 LEU N N 15 122.95 . . . . . . . 342 Leu N . 19301 1 851 . 1 1 280 280 ASP H H 1 8.39 . . . . . . . 343 Asp H . 19301 1 852 . 1 1 280 280 ASP C C 13 175.83 . . . . . . . 343 Asp C . 19301 1 853 . 1 1 280 280 ASP CA C 13 54.92 . . . . . . . 343 Asp CA . 19301 1 854 . 1 1 280 280 ASP CB C 13 40.35 . . . . . . . 343 Asp CB . 19301 1 855 . 1 1 280 280 ASP N N 15 116.46 . . . . . . . 343 Asp N . 19301 1 856 . 1 1 281 281 VAL H H 1 6.83 . . . . . . . 344 Val H . 19301 1 857 . 1 1 281 281 VAL C C 13 173.19 . . . . . . . 344 Val C . 19301 1 858 . 1 1 281 281 VAL CA C 13 63.97 . . . . . . . 344 Val CA . 19301 1 859 . 1 1 281 281 VAL CB C 13 32.25 . . . . . . . 344 Val CB . 19301 1 860 . 1 1 281 281 VAL N N 15 123.98 . . . . . . . 344 Val N . 19301 1 861 . 1 1 282 282 VAL H H 1 8.14 . . . . . . . 345 Val H . 19301 1 862 . 1 1 282 282 VAL CA C 13 61.94 . . . . . . . 345 Val CA . 19301 1 863 . 1 1 282 282 VAL CB C 13 30.81 . . . . . . . 345 Val CB . 19301 1 864 . 1 1 282 282 VAL N N 15 126.62 . . . . . . . 345 Val N . 19301 1 865 . 1 1 558 558 GLU C C 13 178.27 . . . . . . . 621 Glu C . 19301 1 866 . 1 1 558 558 GLU CA C 13 57.14 . . . . . . . 621 Glu CA . 19301 1 867 . 1 1 559 559 GLY H H 1 8.01 . . . . . . . 622 Gly H . 19301 1 868 . 1 1 559 559 GLY C C 13 179.10 . . . . . . . 622 Gly C . 19301 1 869 . 1 1 559 559 GLY CA C 13 47.59 . . . . . . . 622 Gly CA . 19301 1 870 . 1 1 559 559 GLY N N 15 103.33 . . . . . . . 622 Gly N . 19301 1 871 . 1 1 560 560 GLY H H 1 8.96 . . . . . . . 623 Gly H . 19301 1 872 . 1 1 560 560 GLY CA C 13 47.60 . . . . . . . 623 Gly CA . 19301 1 873 . 1 1 560 560 GLY N N 15 108.69 . . . . . . . 623 Gly N . 19301 1 874 . 1 1 588 588 GLY C C 13 172.73 . . . . . . . 651 Gly C . 19301 1 875 . 1 1 588 588 GLY CA C 13 44.85 . . . . . . . 651 Gly CA . 19301 1 876 . 1 1 589 589 ALA H H 1 6.75 . . . . . . . 652 Ala H . 19301 1 877 . 1 1 589 589 ALA C C 13 175.05 . . . . . . . 652 Ala C . 19301 1 878 . 1 1 589 589 ALA CA C 13 51.73 . . . . . . . 652 Ala CA . 19301 1 879 . 1 1 589 589 ALA CB C 13 15.34 . . . . . . . 652 Ala CB . 19301 1 880 . 1 1 589 589 ALA N N 15 122.02 . . . . . . . 652 Ala N . 19301 1 881 . 1 1 590 590 MET H H 1 8.36 . . . . . . . 653 Met H . 19301 1 882 . 1 1 590 590 MET C C 13 174.85 . . . . . . . 653 Met C . 19301 1 883 . 1 1 590 590 MET CA C 13 53.36 . . . . . . . 653 Met CA . 19301 1 884 . 1 1 590 590 MET CB C 13 36.24 . . . . . . . 653 Met CB . 19301 1 885 . 1 1 590 590 MET N N 15 116.78 . . . . . . . 653 Met N . 19301 1 stop_ save_