data_19038 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The structure of the complex of cytochrome P450cam and its electron donor putidaredoxin determined by paramagnetic NMR spectroscopy ; _BMRB_accession_number 19038 _BMRB_flat_file_name bmr19038.str _Entry_type original _Submission_date 2013-02-14 _Accession_date 2013-02-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hiruma Yoshitaka . . 2 Hass Mathias A.S. . 3 Ubbink Marcellus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 247 "15N chemical shifts" 247 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-29 update BMRB 'update entry citation' 2013-08-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structure of the cytochrome p450cam-putidaredoxin complex determined by paramagnetic NMR spectroscopy and crystallography.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23856620 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hiruma Yoshitaka . . 2 Hass Mathias A.S. . 3 Kikui Yuki . . 4 Liu Wei-Min . . 5 Olmez Betul . . 6 Skinner Simon P. . 7 Blok Anneloes . . 8 Kloosterman Alexander . . 9 Koteishi Hiroyasu . . 10 Lohr Frank . . 11 Schwalbe Harald . . 12 Nojiri Masaki . . 13 Ubbink Marcellus . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 425 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4353 _Page_last 4365 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'complex of cytochrome P450cam and its electron donor putidaredoxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Camphor 5-monooxygenase' $entity_1 Putidaredoxin $entity_2 'PROTOPORPHYRIN IX CONTAINING FE' $entity_HEM 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' $entity_CAM 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' $entity_CAM 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' $entity_CAM 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' $entity_CAM 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' $entity_CAM 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' $entity_CAM 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' $entity_CAM 'FE2/S2 (INORGANIC) CLUSTER' $entity_FES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 45528.285 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 404 _Mol_residue_sequence ; LAPLPPHVPEHLVFDFDMYN PSNLSAGVQEAWAVLQESNV PDLVWTRCNGGHWIATRGQL IREAYEDYRHFSSECPFIPR EAGEAYDFIPTSMDPPEQRQ FRALANQVVGMPVVDKLENR IQELACSLIESLRPQGQCNF TEDYAEPFPIRIFMLLAGLP EEDIPHLKYLTDQMTRPDGS MTFAEAKEALYDYLIPIIEQ RRQKPGTDAISIVANGQVNG RPITSDEAKRMCGLLLVGGL DTVVNFLSFSMEFLAKSPEH RQELIQRPERIPAACEELLR RFSLVADGRILTSDYEFHGV QLKKGDQILLPQMLSGLDER ENACPMHVDFSRQKVSHTTF GHGSHLCLGQHLARREIIVT LKEWLTRIPDFSIAPGAQIQ HKSGIVSGVQALPLVWDPAT TKAV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 11 LEU 2 12 ALA 3 13 PRO 4 14 LEU 5 15 PRO 6 16 PRO 7 17 HIS 8 18 VAL 9 19 PRO 10 20 GLU 11 21 HIS 12 22 LEU 13 23 VAL 14 24 PHE 15 25 ASP 16 26 PHE 17 27 ASP 18 28 MET 19 29 TYR 20 30 ASN 21 31 PRO 22 32 SER 23 33 ASN 24 34 LEU 25 35 SER 26 36 ALA 27 37 GLY 28 38 VAL 29 39 GLN 30 40 GLU 31 41 ALA 32 42 TRP 33 43 ALA 34 44 VAL 35 45 LEU 36 46 GLN 37 47 GLU 38 48 SER 39 49 ASN 40 50 VAL 41 51 PRO 42 52 ASP 43 53 LEU 44 54 VAL 45 55 TRP 46 56 THR 47 57 ARG 48 58 CYS 49 59 ASN 50 60 GLY 51 61 GLY 52 62 HIS 53 63 TRP 54 64 ILE 55 65 ALA 56 66 THR 57 67 ARG 58 68 GLY 59 69 GLN 60 70 LEU 61 71 ILE 62 72 ARG 63 73 GLU 64 74 ALA 65 75 TYR 66 76 GLU 67 77 ASP 68 78 TYR 69 79 ARG 70 80 HIS 71 81 PHE 72 82 SER 73 83 SER 74 84 GLU 75 85 CYS 76 86 PRO 77 87 PHE 78 88 ILE 79 89 PRO 80 90 ARG 81 91 GLU 82 92 ALA 83 93 GLY 84 94 GLU 85 95 ALA 86 96 TYR 87 97 ASP 88 98 PHE 89 99 ILE 90 100 PRO 91 101 THR 92 102 SER 93 103 MET 94 104 ASP 95 105 PRO 96 106 PRO 97 107 GLU 98 108 GLN 99 109 ARG 100 110 GLN 101 111 PHE 102 112 ARG 103 113 ALA 104 114 LEU 105 115 ALA 106 116 ASN 107 117 GLN 108 118 VAL 109 119 VAL 110 120 GLY 111 121 MET 112 122 PRO 113 123 VAL 114 124 VAL 115 125 ASP 116 126 LYS 117 127 LEU 118 128 GLU 119 129 ASN 120 130 ARG 121 131 ILE 122 132 GLN 123 133 GLU 124 134 LEU 125 135 ALA 126 136 CYS 127 137 SER 128 138 LEU 129 139 ILE 130 140 GLU 131 141 SER 132 142 LEU 133 143 ARG 134 144 PRO 135 145 GLN 136 146 GLY 137 147 GLN 138 148 CYS 139 149 ASN 140 150 PHE 141 151 THR 142 152 GLU 143 153 ASP 144 154 TYR 145 155 ALA 146 156 GLU 147 157 PRO 148 158 PHE 149 159 PRO 150 160 ILE 151 161 ARG 152 162 ILE 153 163 PHE 154 164 MET 155 165 LEU 156 166 LEU 157 167 ALA 158 168 GLY 159 169 LEU 160 170 PRO 161 171 GLU 162 172 GLU 163 173 ASP 164 174 ILE 165 175 PRO 166 176 HIS 167 177 LEU 168 178 LYS 169 179 TYR 170 180 LEU 171 181 THR 172 182 ASP 173 183 GLN 174 184 MET 175 185 THR 176 186 ARG 177 187 PRO 178 188 ASP 179 189 GLY 180 190 SER 181 191 MET 182 192 THR 183 193 PHE 184 194 ALA 185 195 GLU 186 196 ALA 187 197 LYS 188 198 GLU 189 199 ALA 190 200 LEU 191 201 TYR 192 202 ASP 193 203 TYR 194 204 LEU 195 205 ILE 196 206 PRO 197 207 ILE 198 208 ILE 199 209 GLU 200 210 GLN 201 211 ARG 202 212 ARG 203 213 GLN 204 214 LYS 205 215 PRO 206 216 GLY 207 217 THR 208 218 ASP 209 219 ALA 210 220 ILE 211 221 SER 212 222 ILE 213 223 VAL 214 224 ALA 215 225 ASN 216 226 GLY 217 227 GLN 218 228 VAL 219 229 ASN 220 230 GLY 221 231 ARG 222 232 PRO 223 233 ILE 224 234 THR 225 235 SER 226 236 ASP 227 237 GLU 228 238 ALA 229 239 LYS 230 240 ARG 231 241 MET 232 242 CYS 233 243 GLY 234 244 LEU 235 245 LEU 236 246 LEU 237 247 VAL 238 248 GLY 239 249 GLY 240 250 LEU 241 251 ASP 242 252 THR 243 253 VAL 244 254 VAL 245 255 ASN 246 256 PHE 247 257 LEU 248 258 SER 249 259 PHE 250 260 SER 251 261 MET 252 262 GLU 253 263 PHE 254 264 LEU 255 265 ALA 256 266 LYS 257 267 SER 258 268 PRO 259 269 GLU 260 270 HIS 261 271 ARG 262 272 GLN 263 273 GLU 264 274 LEU 265 275 ILE 266 276 GLN 267 277 ARG 268 278 PRO 269 279 GLU 270 280 ARG 271 281 ILE 272 282 PRO 273 283 ALA 274 284 ALA 275 285 CYS 276 286 GLU 277 287 GLU 278 288 LEU 279 289 LEU 280 290 ARG 281 291 ARG 282 292 PHE 283 293 SER 284 294 LEU 285 295 VAL 286 296 ALA 287 297 ASP 288 298 GLY 289 299 ARG 290 300 ILE 291 301 LEU 292 302 THR 293 303 SER 294 304 ASP 295 305 TYR 296 306 GLU 297 307 PHE 298 308 HIS 299 309 GLY 300 310 VAL 301 311 GLN 302 312 LEU 303 313 LYS 304 314 LYS 305 315 GLY 306 316 ASP 307 317 GLN 308 318 ILE 309 319 LEU 310 320 LEU 311 321 PRO 312 322 GLN 313 323 MET 314 324 LEU 315 325 SER 316 326 GLY 317 327 LEU 318 328 ASP 319 329 GLU 320 330 ARG 321 331 GLU 322 332 ASN 323 333 ALA 324 334 CYS 325 335 PRO 326 336 MET 327 337 HIS 328 338 VAL 329 339 ASP 330 340 PHE 331 341 SER 332 342 ARG 333 343 GLN 334 344 LYS 335 345 VAL 336 346 SER 337 347 HIS 338 348 THR 339 349 THR 340 350 PHE 341 351 GLY 342 352 HIS 343 353 GLY 344 354 SER 345 355 HIS 346 356 LEU 347 357 CYS 348 358 LEU 349 359 GLY 350 360 GLN 351 361 HIS 352 362 LEU 353 363 ALA 354 364 ARG 355 365 ARG 356 366 GLU 357 367 ILE 358 368 ILE 359 369 VAL 360 370 THR 361 371 LEU 362 372 LYS 363 373 GLU 364 374 TRP 365 375 LEU 366 376 THR 367 377 ARG 368 378 ILE 369 379 PRO 370 380 ASP 371 381 PHE 372 382 SER 373 383 ILE 374 384 ALA 375 385 PRO 376 386 GLY 377 387 ALA 378 388 GLN 379 389 ILE 380 390 GLN 381 391 HIS 382 392 LYS 383 393 SER 384 394 GLY 385 395 ILE 386 396 VAL 387 397 SER 388 398 GLY 389 399 VAL 390 400 GLN 391 401 ALA 392 402 LEU 393 403 PRO 394 404 LEU 395 405 VAL 396 406 TRP 397 407 ASP 398 408 PRO 399 409 ALA 400 410 THR 401 411 THR 402 412 LYS 403 413 ALA 404 414 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16753 P450cam 100.00 414 100.00 100.00 0.00e+00 BMRB 17415 entity_1 100.00 413 99.75 100.00 0.00e+00 BMRB 19740 CYP101 100.00 414 99.50 99.75 0.00e+00 BMRB 19763 CYP101 100.00 414 99.50 99.75 0.00e+00 PDB 1AKD "Cytochrome P450cam From Pseudomonas Putida, Complexed With 1s-Camphor" 100.00 414 100.00 100.00 0.00e+00 PDB 1C8J "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96F)" 100.00 414 99.26 100.00 0.00e+00 PDB 1CP4 "Formation, Crystal Structure, And Rearrangement Of A Cytochrome P450-Cam Iron-Phenyl Complex" 100.00 414 99.75 100.00 0.00e+00 PDB 1DZ4 "Ferric P450cam From Pseudomonas Putida" 100.00 414 100.00 100.00 0.00e+00 PDB 1DZ6 "Ferrous P450cam From Pseudomonas Putida" 100.00 414 100.00 100.00 0.00e+00 PDB 1DZ8 "Oxygen Complex Of P450cam From Pseudomonas Putida" 100.00 414 100.00 100.00 0.00e+00 PDB 1DZ9 "Putative Oxo Complex Of P450cam From Pseudomonas Putida" 100.00 414 100.00 100.00 0.00e+00 PDB 1GEB "X-Ray Crystal Structure And Catalytic Properties Of Thr252ile Mutant Of Cytochrome P450cam" 100.00 415 99.50 99.75 0.00e+00 PDB 1GEK "Structural Characterization Of N-Butyl-Isocyanide Complexes Of Cytochromes P450nor And P450cam" 100.00 415 99.75 100.00 0.00e+00 PDB 1GEM "Structural Characterization Of N-Butyl-Isocyanide Complexes Of Cytochromes P450nor And P450cam" 100.00 415 99.75 100.00 0.00e+00 PDB 1GJM "Covalent Attachment Of An Electroactive Sulphydryl Reagent In The Active Site Of Cytochrome P450cam" 100.00 414 99.50 99.75 0.00e+00 PDB 1IWI "Putidaredoxin-Binding Stablilizes An Active Conformer Of Cytochrome P450cam In Its Reduced State; Crystal Structure Of Cytochro" 100.00 415 99.75 100.00 0.00e+00 PDB 1IWJ "Putidaredoxin-Binding Stablilizes An Active Conformer Of Cytochrome P450cam In Its Reduced State; Crystal Structure Of Mutant(1" 100.00 415 99.50 100.00 0.00e+00 PDB 1IWK "Putidaredoxin-Binding Stablilizes An Active Conformer Of Cytochrome P450cam In Its Reduced State; Crystal Structure Of Mutant(1" 100.00 415 99.50 100.00 0.00e+00 PDB 1J51 "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FV247LC334A) WITH 1,3,5-Trichlorobenzene" 100.00 414 98.76 99.75 0.00e+00 PDB 1K2O "Cytochrome P450cam With Bound Bis(2,2'-Bipyridine)-(5-Methyl-2-2'- Bipyridine)-C2-Adamantane Ruthenium (Ii)" 100.00 414 99.50 99.75 0.00e+00 PDB 1LWL "Crystal Structure Of Cytochrome P450-Cam With A Fluorescent Probe D-8-Ad (Adamantane-1-Carboxylic Acid-5-Dimethylamino- Naphtha" 100.00 417 99.75 100.00 0.00e+00 PDB 1MPW "Molecular Recognition In (+)-a-pinene Oxidation By Cytochrome P450cam" 100.00 414 98.76 99.75 0.00e+00 PDB 1NOO "Cytochrome P450-Cam Complexed With 5-Exo-Hydroxycamphor" 100.00 414 99.75 100.00 0.00e+00 PDB 1O76 "Cyanide Complex Of P450cam From Pseudomonas Putida" 100.00 414 100.00 100.00 0.00e+00 PDB 1P2Y "Crystal Structure Of Cytochrome P450cam In Complex With (S)- (-)-Nicotine" 100.00 420 99.75 100.00 0.00e+00 PDB 1P7R "Crystal Structure Of Reduced, Co-Exposed Complex Of Cytochrome P450cam With (S)-(-)-Nicotine" 100.00 420 99.75 100.00 0.00e+00 PDB 1PHA "Inhibitor-Induced Conformational Change In Cytochrome P450- Cam" 100.00 414 99.75 100.00 0.00e+00 PDB 1PHB "Inhibitor-Induced Conformational Change In Cytochrome P450- Cam" 100.00 414 99.75 100.00 0.00e+00 PDB 1PHC "Crystal Structure Of Substrate-free Pseudomonas Putida Cytochrome P450" 100.00 414 99.75 100.00 0.00e+00 PDB 1PHD "Crystal Structures Of Metyrapone-And Phenylimidazole-Inhibited Complexes Of Cytochrome P450-Cam" 100.00 414 99.75 100.00 0.00e+00 PDB 1PHE "Crystal Structures Of Metyrapone-And Phenylimidazole-Inhibited Complexes Of Cytochrome P450-Cam" 100.00 414 99.75 100.00 0.00e+00 PDB 1PHF "Crystal Structures Of Metyrapone-And Phenylimidazole- Inhibited Complexes Of Cytochrome P450-Cam" 100.00 414 99.75 100.00 0.00e+00 PDB 1PHG "Crystal Structures Of Metyrapone-And Phenylimidazole- Inhibited Complexes Of Cytochrome P450-Cam" 100.00 414 99.75 100.00 0.00e+00 PDB 1QMQ "Optical Detection Of Cytochrome P450 By Sensitizer-Linked Substrates" 100.00 414 99.50 99.75 0.00e+00 PDB 1RE9 "Crystal Structure Of Cytochrome P450-cam With A Fluorescent Probe D-8-ad (adamantane-1-carboxylic Acid-5-dimethylamino- Naphtha" 100.00 414 99.75 100.00 0.00e+00 PDB 1RF9 "Crystal Structure Of Cytochrome P450-Cam With A Fluorescent Probe D-4-Ad (Adamantane-1-Carboxylic Acid-5-Dimethylamino- Naphtha" 100.00 417 99.75 100.00 0.00e+00 PDB 1T85 "Crystal Structure Of The Ferrous Co-Bound Cytochrome P450cam Mutant (L358pC334A)" 100.00 414 99.26 99.50 0.00e+00 PDB 1T86 "Crystal Structure Of The Ferrous Cytochrome P450cam Mutant (L358pC334A)" 100.00 414 99.26 99.50 0.00e+00 PDB 1T87 "Crystal Structure Of The Ferrous Co-Bound Cytochrome P450cam (C334a)" 100.00 414 99.50 99.75 0.00e+00 PDB 1T88 "Crystal Structure Of The Ferrous Cytochrome P450cam (C334a)" 100.00 414 99.50 99.75 0.00e+00 PDB 1UYU "Xenon Complex Of Wildtype P450cam From Pseudomonas Putida" 100.00 414 100.00 100.00 0.00e+00 PDB 1YRC "X-ray Crystal Structure Of Hydrogenated Cytochrome P450cam" 100.00 414 99.75 100.00 0.00e+00 PDB 1YRD "X-Ray Crystal Structure Of Perdeuterated Cytochrome P450cam" 100.00 414 99.75 100.00 0.00e+00 PDB 2A1M "Crystal Structure Of Ferrous Dioxygen Complex Of Wild-Type Cytochrome P450cam" 100.00 415 99.50 99.75 0.00e+00 PDB 2A1N "Crystal Structure Of Ferrous Dioxygen Complex Of D251n Cytochrome P450cam" 100.00 415 99.26 99.75 0.00e+00 PDB 2A1O "Crystal Structure Of Ferrous Dioxygen Complex Of T252a Cytochrome P450cam" 100.00 415 99.26 99.50 0.00e+00 PDB 2CP4 "Crystal Structure Of The Cytochrome P450-Cam Active Site Mutant Thr252ala" 100.00 414 99.50 99.75 0.00e+00 PDB 2CPP "High-Resolution Crystal Structure Of Cytochrome P450-Cam" 100.00 414 99.75 100.00 0.00e+00 PDB 2FE6 "P450cam From Pseudomonas Putida Reconstituted With Manganic Protoporphyrin Ix" 100.00 421 99.75 100.00 0.00e+00 PDB 2FER "P450cam From Pseudomonas Putida Reconstituted With Manganic Protoporphyrin Ix" 100.00 411 99.75 100.00 0.00e+00 PDB 2FEU "P450cam From Pseudomonas Putida Reconstituted With Manganic Protoporphyrin Ix" 100.00 411 99.75 100.00 0.00e+00 PDB 2FRZ "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FV247LC334A)" 100.00 414 98.76 99.75 0.00e+00 PDB 2GQX "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FL244AV247LC334A) WITH PENTACHLOROBENZENE" 100.00 405 98.51 99.50 0.00e+00 PDB 2GR6 "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FL244AV247LC334A)" 100.00 405 98.51 99.50 0.00e+00 PDB 2H7Q "Cytochrome P450cam Complexed With Imidazole" 100.00 414 99.75 100.00 0.00e+00 PDB 2H7R "L244a Mutant Of Cytochrome P450cam Complexed With Imidazole" 100.00 414 99.26 99.50 0.00e+00 PDB 2H7S "L244a Mutant Of Cytochrome P450cam" 100.00 414 99.26 99.50 0.00e+00 PDB 2L8M "Reduced And Co-Bound Cytochrome P450cam (Cyp101a1)" 100.00 415 99.75 100.00 0.00e+00 PDB 2LQD "Reduced And Co-Bound Cytochrome P450cam (Cyp101a1)" 100.00 405 99.75 100.00 0.00e+00 PDB 2M56 "The Structure Of The Complex Of Cytochrome P450cam And Its Electron Donor Putidaredoxin Determined By Paramagnetic Nmr Spectros" 100.00 404 100.00 100.00 0.00e+00 PDB 2QBL "Crystal Structure Of Ferric G248t Cytochrome P450cam" 100.00 421 99.50 99.75 0.00e+00 PDB 2QBM "Crystal Structure Of The P450cam G248t Mutant In The Cyanide Bound State" 100.00 421 99.50 99.75 0.00e+00 PDB 2QBN "Crystal Structure Of Ferric G248v Cytochrome P450cam" 100.00 421 99.50 99.75 0.00e+00 PDB 2QBO "Crystal Structure Of The P450cam G248v Mutant In The Cyanide Bound State" 100.00 421 99.50 99.75 0.00e+00 PDB 2Z97 "Crystal Structure Of Ferric Cytochrome P450cam Reconstituted With 7- Methyl-7-Depropionated Hemin" 100.00 415 99.75 100.00 0.00e+00 PDB 2ZAW "Crystal Structure Of Ferric Cytochrome P450cam Reconstituted With 6- Methyl-6-Depropionated Hemin" 100.00 415 99.75 100.00 0.00e+00 PDB 2ZAX "Crystal Structure Of Ferric Cytochrome P450cam" 100.00 415 99.75 100.00 0.00e+00 PDB 2ZUH "Crystal Structure Of Camphor-Soaked Ferric Cytochrome P450cam Mutant (D297a)" 100.00 415 99.50 99.75 0.00e+00 PDB 2ZUI "Crystal Structure Of Camphor-Soaked Ferric Cytochrome P450cam Mutant (D297n)" 100.00 415 99.50 100.00 0.00e+00 PDB 2ZUJ "Crystal Structure Of Camphor-Soaked Ferric Cytochrome P450cam Mutant(D297l)" 100.00 415 99.50 99.75 0.00e+00 PDB 2ZWT "Crystal Structure Of Ferric Cytochrome P450cam" 100.00 415 99.75 100.00 0.00e+00 PDB 2ZWU "Crystal Structure Of Camphor Soaked Ferric Cytochrome P450cam" 100.00 415 99.75 100.00 0.00e+00 PDB 3CP4 "Crystal Structure Of The Cytochrome P450-Cam Active Site Mutant Thr252ala" 100.00 414 99.75 100.00 0.00e+00 PDB 3CPP "Crystal Structure Of The Carbon Monoxy-Substrate-Cytochrome P450-Cam Ternary Complex" 100.00 414 99.75 100.00 0.00e+00 PDB 3FWF "Ferric Camphor Bound Cytochrome P450cam Containing A Selenocysteine As The 5th Heme Ligand, Monoclinic Crystal Form" 100.00 405 99.26 99.50 0.00e+00 PDB 3FWG "Ferric Camphor Bound Cytochrome P450cam, Arg365leu, Glu366gln, Monoclinic Crystal Form" 100.00 405 99.50 99.75 0.00e+00 PDB 3FWI "Ferric Camphor Bound Cytochrome P450cam Containing A Selenocysteine As The 5th Heme Ligand, Tetragonal Crystal Form" 100.00 405 99.01 99.50 0.00e+00 PDB 3FWJ "Ferric Camphor Bound Cytochrome P450cam Containing A Selenocysteine As The 5th Heme Ligand, Orthorombic Crystal Form" 100.00 405 99.01 99.50 0.00e+00 PDB 3L61 "Crystal Structure Of Substrate-Free P450cam At 200 Mm [k+]" 100.00 414 99.50 99.75 0.00e+00 PDB 3L62 "Crystal Structure Of Substrate-Free P450cam At Low [k+]" 100.00 414 99.50 99.75 0.00e+00 PDB 3L63 "Crystal Structure Of Camphor-Bound P450cam At Low [k+]" 100.00 414 99.50 99.75 0.00e+00 PDB 3OIA "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-C8gluetg-Bio" 100.00 414 99.50 99.75 0.00e+00 PDB 3OL5 "Crystal Structure Of Cytochrome P450cam Crystallized With A Tethered Substrate Analog 3oh-Adac1-C8-Dans" 100.00 414 99.50 99.75 0.00e+00 PDB 3P6M "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-C8-Dans" 100.00 414 99.50 99.75 0.00e+00 PDB 3P6N "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-C8-Dans" 100.00 414 99.50 99.75 0.00e+00 PDB 3P6O "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-Etg-Dans" 100.00 414 99.50 99.75 0.00e+00 PDB 3P6P "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-C6-Bio" 100.00 414 99.50 99.75 0.00e+00 PDB 3P6Q "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac2-Etg-Boc" 100.00 414 99.50 99.75 0.00e+00 PDB 3P6R "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog 3oh-Adac1-Etg-Boc" 100.00 414 99.50 99.75 0.00e+00 PDB 3P6S "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac2-C8-Dans" 100.00 414 99.50 99.75 0.00e+00 PDB 3P6T "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac2-C8-Dans" 100.00 414 99.50 99.75 0.00e+00 PDB 3P6U "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac3-C6-Dans" 100.00 414 99.50 99.75 0.00e+00 PDB 3P6V "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog 3et-Adac1-Etg-Boc" 100.00 414 99.50 99.75 0.00e+00 PDB 3P6W "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac3-Etg-Boc" 100.00 414 99.50 99.75 0.00e+00 PDB 3P6X "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac3-C8-Dans" 100.00 414 99.50 99.75 0.00e+00 PDB 3W9C "Crystal Structure Of The Electron Transfer Complex Of Cytochrome P450cam With Putidaredoxin" 100.00 416 99.01 99.26 0.00e+00 PDB 3WRH "Crystal Structure Of P450cam" 100.00 421 99.75 100.00 0.00e+00 PDB 3WRI "Crystal Structure Of P450cam" 100.00 421 99.75 100.00 0.00e+00 PDB 3WRJ "Crystal Structure Of P450cam" 100.00 421 99.75 100.00 0.00e+00 PDB 3WRK "Crystal Structure Of P450cam" 100.00 421 99.75 100.00 0.00e+00 PDB 3WRL "Crystal Structure Of P450cam" 100.00 421 99.75 100.00 0.00e+00 PDB 3WRM "Crystal Structure Of P450cam" 100.00 421 99.75 100.00 0.00e+00 PDB 4CP4 "Crystal Structure Of The Cytochrome P450-Cam Active Site Mutant Thr252ala" 100.00 414 99.75 100.00 0.00e+00 PDB 4CPP "Crystal Structures Of Cytochrome P450-Cam Complexed With Camphane, Thiocamphor, And Adamantane: Factors Controlling P450 Substr" 100.00 414 99.75 100.00 0.00e+00 PDB 4EK1 "Crystal Structure Of Electron-Spin Labeled Cytochrome P450cam" 100.00 414 98.02 98.27 0.00e+00 PDB 4G3R "Crystal Structure Of Nitrosyl Cytochrome P450cam" 100.00 414 99.50 99.75 0.00e+00 PDB 4JWS "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" 100.00 415 98.27 98.51 0.00e+00 PDB 4JWU "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" 100.00 415 98.27 98.51 0.00e+00 PDB 4JX1 "Crystal Structure Of Reduced Cytochrome P450cam-putidaredoxin Complex Bound To Camphor And 5-exo-hydroxycamphor" 100.00 415 98.27 98.51 0.00e+00 PDB 4KKY "Crystal Structure Of N-(1-pyrene)acetamide Labeled P450cam In Substrate Bound Form" 99.75 413 98.26 98.51 0.00e+00 PDB 4L49 "Structure Of L358a Mutant Of P450cam Bound To Camphor" 100.00 415 99.26 99.50 0.00e+00 PDB 4L4A "Structure Of L358a/k178g Mutant Of P450cam Bound To Camphor" 100.00 415 99.01 99.26 0.00e+00 PDB 4L4B "Structure Of L358a/k178g/d182n Mutant Of P450cam Bound To Camphor" 100.00 415 98.76 99.26 0.00e+00 PDB 4L4C "Structure Of L358p/k178g Mutant Of P450cam Bound To Camphor" 100.00 415 99.01 99.26 0.00e+00 PDB 4L4D "Structure Of Cyanide And Camphor Bound P450cam Mutant L358a" 100.00 415 99.26 99.50 0.00e+00 PDB 4L4E "Structure Of Cyanide And Camphor Bound P450cam Mutant L358a/k178g" 100.00 415 99.01 99.26 0.00e+00 PDB 4L4F "Structure Of Cyanide And Camphor Bound P450cam Mutant L358a/k178g/d182n" 100.00 415 98.76 99.26 0.00e+00 PDB 4L4G "Structure Of Cyanide And Camphor Bound P450cam Mutant L358p/k178g" 100.00 415 99.01 99.26 0.00e+00 PDB 5CP4 "Cryogenic Structure Of P450cam" 100.00 414 99.75 100.00 0.00e+00 PDB 5CPP "The Structural Basis For Substrate-Induced Changes In Redox Potential And Spin Equilibrium In Cytochrome P-450(Cam)" 100.00 414 99.75 100.00 0.00e+00 PDB 6CP4 "P450cam D251n Mutant" 100.00 414 99.50 100.00 0.00e+00 PDB 6CPP "Crystal Structures Of Cytochrome P450-Cam Complexed With Camphane, Thiocamphor, And Adamantane: Factors Controlling P450 Substr" 100.00 414 99.75 100.00 0.00e+00 PDB 7CPP "The Structural Basis For Substrate-Induced Changes In Redox Potential And Spin Equilibrium In Cytochrome P450(Cam)" 100.00 414 99.75 100.00 0.00e+00 PDB 8CPP "Crystal Structures Of Cytochrome P450-Cam Complexed With Camphane, Thiocamphor, And Adamantane: Factors Controlling P450 Substr" 100.00 414 99.75 100.00 0.00e+00 DBJ BAN13286 "cytochrome P-450cam [Pseudomonas putida]" 100.00 415 99.75 100.00 0.00e+00 GB AAA25760 "cytochrome P-450-cam [Pseudomonas putida]" 100.00 415 99.75 100.00 0.00e+00 REF WP_032492633 "camphor 5-monooxygenase [Pseudomonas putida]" 100.00 415 99.75 100.00 0.00e+00 REF YP_009083112 "cytochrome P-450cam [Pseudomonas putida]" 100.00 415 99.75 100.00 0.00e+00 SP P00183 "RecName: Full=Camphor 5-monooxygenase; AltName: Full=Cytochrome P450-cam; Short=Cytochrome P450cam" 100.00 415 99.75 100.00 0.00e+00 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 11412.917 _Mol_thiol_state . _Details . _Residue_count 106 _Mol_residue_sequence ; SKVVYVSHDGTRRELDVADG VSLMQAAVSNGIYDIVGDCG GSASCATCHVYVNEAFTDKV PAANEREIGMLESVTAELKP NSRLCCQIIMTPELDGIVVD VPDRQW ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LYS 3 VAL 4 VAL 5 TYR 6 VAL 7 SER 8 HIS 9 ASP 10 GLY 11 THR 12 ARG 13 ARG 14 GLU 15 LEU 16 ASP 17 VAL 18 ALA 19 ASP 20 GLY 21 VAL 22 SER 23 LEU 24 MET 25 GLN 26 ALA 27 ALA 28 VAL 29 SER 30 ASN 31 GLY 32 ILE 33 TYR 34 ASP 35 ILE 36 VAL 37 GLY 38 ASP 39 CYS 40 GLY 41 GLY 42 SER 43 ALA 44 SER 45 CYS 46 ALA 47 THR 48 CYS 49 HIS 50 VAL 51 TYR 52 VAL 53 ASN 54 GLU 55 ALA 56 PHE 57 THR 58 ASP 59 LYS 60 VAL 61 PRO 62 ALA 63 ALA 64 ASN 65 GLU 66 ARG 67 GLU 68 ILE 69 GLY 70 MET 71 LEU 72 GLU 73 SER 74 VAL 75 THR 76 ALA 77 GLU 78 LEU 79 LYS 80 PRO 81 ASN 82 SER 83 ARG 84 LEU 85 CYS 86 CYS 87 GLN 88 ILE 89 ILE 90 MET 91 THR 92 PRO 93 GLU 94 LEU 95 ASP 96 GLY 97 ILE 98 VAL 99 VAL 100 ASP 101 VAL 102 PRO 103 ASP 104 ARG 105 GLN 106 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1551 "P450 reductase" 100.00 106 98.11 99.06 1.26e-69 BMRB 16753 Pdx 100.00 106 98.11 99.06 1.26e-69 BMRB 2278 putidaredoxin 100.00 106 98.11 99.06 1.26e-69 BMRB 4149 Pdx-protein 100.00 106 98.11 98.11 9.60e-69 BMRB 4154 Pdxo 100.00 106 99.06 99.06 4.88e-70 PDB 1GPX "C85s Gapdx, Nmr, 20 Structures" 100.00 106 98.11 98.11 9.60e-69 PDB 1OQQ "Crystal Structure Of C73sC85S MUTANT OF PUTIDAREDOXIN, A [2FE-2s] Ferredoxin From Pseudomonas Putida, At 1.47a Resolution" 100.00 106 99.06 99.06 5.33e-70 PDB 1OQR "Crystal Structure Of C73s Mutant Of Putidaredoxin, A [2fe- 2s] Ferredoxin From Pseudomonas Putida, At 1.65a Resolution" 100.00 106 100.00 100.00 5.27e-71 PDB 1PDX Putidaredoxin 100.00 106 99.06 99.06 4.88e-70 PDB 1PUT "An Nmr-Derived Model For The Solution Structure Of Oxidized Putidaredoxin, A 2fe, 2-S Ferredoxin From Pseudomonas" 100.00 106 98.11 99.06 1.26e-69 PDB 1R7S "Putidaredoxin (Fe2s2 Ferredoxin), C73g Mutant" 100.00 106 99.06 99.06 2.89e-70 PDB 1XLN "Crystal Structure Of Oxidized C73sC85S PUTIDAREDOXIN, A [2fe-2s] Ferredoxin From Pseudomonas Putida" 100.00 106 99.06 99.06 5.33e-70 PDB 1XLO "Structure Of Reduced C73s/c85s Putidaredoxin, A [2fe-2s] Ferredoxin From Pseudomonas Putida" 100.00 106 99.06 99.06 5.33e-70 PDB 1XLP "Structure Of Oxidized C73s Putidaredoxin From Pseudomonas Putida" 100.00 106 100.00 100.00 5.27e-71 PDB 1XLQ "Crystal Structure Of Reduced C73s Putidaredoxin From Pseudomonas Putida" 100.00 106 100.00 100.00 5.27e-71 PDB 1YJI "Rdc-Refined Solution Nmr Structure Of Reduced Putidaredoxin" 100.00 106 99.06 99.06 4.88e-70 PDB 1YJJ "Rdc-Refined Solution Nmr Structure Of Oxidized Putidaredoxin" 100.00 106 99.06 99.06 4.88e-70 PDB 2M56 "The Structure Of The Complex Of Cytochrome P450cam And Its Electron Donor Putidaredoxin Determined By Paramagnetic Nmr Spectros" 100.00 106 100.00 100.00 5.27e-71 PDB 3LB8 "Crystal Structure Of The Covalent Putidaredoxin Reductase- Putidaredoxin Complex" 100.00 106 99.06 99.06 5.33e-70 PDB 3W9C "Crystal Structure Of The Electron Transfer Complex Of Cytochrome P450cam With Putidaredoxin" 100.00 108 100.00 100.00 4.98e-71 PDB 4JWS "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" 100.00 112 99.06 99.06 5.46e-70 PDB 4JWU "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" 100.00 113 99.06 99.06 1.77e-69 PDB 4JX1 "Crystal Structure Of Reduced Cytochrome P450cam-putidaredoxin Complex Bound To Camphor And 5-exo-hydroxycamphor" 100.00 113 99.06 99.06 1.77e-69 DBJ BAA00414 "putidaredoxin [Pseudomonas putida]" 100.00 107 99.06 99.06 4.93e-70 DBJ BAN13288 "putidaredoxin [Pseudomonas putida]" 100.00 107 99.06 99.06 4.93e-70 GB AAA25759 "putidaredoxin [Pseudomonas putida]" 100.00 107 99.06 99.06 4.93e-70 REF WP_032492635 "putidaredoxin [Pseudomonas putida]" 100.00 107 99.06 99.06 4.93e-70 REF YP_009083114 "putidaredoxin [Pseudomonas putida]" 100.00 107 99.06 99.06 4.93e-70 SP P00259 "RecName: Full=Putidaredoxin; Short=PDX [Pseudomonas putida]" 100.00 107 99.06 99.06 4.93e-70 stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_CAM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CAM (CAMPHOR)" _BMRB_code CAM _PDB_code CAM _Molecular_mass 152.233 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? O O O . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H4 H4 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H93 H93 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H103 H103 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C6 ? ? SING C1 C7 ? ? SING C1 C10 ? ? DOUB C2 O ? ? SING C2 C3 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 C7 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C9 H93 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C10 H103 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_FES _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_FES (FE2/S2 (INORGANIC) CLUSTER)" _BMRB_code FES _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE1 S1 ? ? SING FE1 S2 ? ? SING FE2 S1 ? ? SING FE2 S2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Pseudomonas putida' 303 Bacteria . Pseudomonas putida $entity_2 'Pseudomonas putida' 303 Bacteria . Pseudomonas putida stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $entity_1 'recombinant technology' . Escherichia coli 'BL21 DE3 pLysS' pET28a ; Xho1/Nco1 restriction sites, Kanamycin resistance ; $entity_2 'recombinant technology' . Escherichia coli 'BL21 DE3 pLysS' pET28a ; Xho1/Nco1 restriction sites, Kanamycin resistance ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 100 uM '[U-95% 15N]' $entity_2 100 uM '[U-95% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'buffer; 50 mM Tris-HCl, pH=7.4, 100 mM KCl, 1 mM Camphor, 1 % methanol, 6 % D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.4 . pH pressure 1 . atm temperature 290 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.850 internal direct . . . 1 'ammonium chloride' N 15 nitrogen ppm 0 na indirect . . . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Camphor 5-monooxygenase' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 11 1 LEU H H 7.670 . . 2 11 1 LEU N N 122.300 . . 3 12 2 ALA H H 8.640 . . 4 12 2 ALA N N 130.300 . . 5 14 4 LEU H H 8.400 . . 6 14 4 LEU N N 127.100 . . 7 17 7 HIS H H 7.620 . . 8 17 7 HIS N N 111.900 . . 9 18 8 VAL H H 6.790 . . 10 18 8 VAL N N 127.700 . . 11 20 10 GLU H H 8.620 . . 12 20 10 GLU N N 121.600 . . 13 21 11 HIS H H 7.830 . . 14 21 11 HIS N N 114.200 . . 15 22 12 LEU H H 7.140 . . 16 22 12 LEU N N 119.300 . . 17 23 13 VAL H H 7.080 . . 18 23 13 VAL N N 120.900 . . 19 24 14 PHE H H 9.200 . . 20 24 14 PHE N N 133.900 . . 21 25 15 ASP H H 8.100 . . 22 25 15 ASP N N 126.600 . . 23 26 16 PHE H H 8.260 . . 24 26 16 PHE N N 125.200 . . 25 27 17 ASP H H 8.070 . . 26 27 17 ASP N N 133.400 . . 27 30 20 ASN H H 6.670 . . 28 30 20 ASN N N 116.600 . . 29 34 24 LEU H H 7.180 . . 30 34 24 LEU N N 120.200 . . 31 35 25 SER H H 8.540 . . 32 35 25 SER N N 114.900 . . 33 36 26 ALA H H 7.770 . . 34 36 26 ALA N N 124.900 . . 35 37 27 GLY H H 7.370 . . 36 37 27 GLY N N 110.000 . . 37 39 29 GLN H H 7.700 . . 38 39 29 GLN N N 122.900 . . 39 40 30 GLU H H 9.850 . . 40 40 30 GLU N N 121.500 . . 41 44 34 VAL H H 7.090 . . 42 44 34 VAL N N 120.000 . . 43 46 36 GLN H H 7.460 . . 44 46 36 GLN N N 112.500 . . 45 47 37 GLU H H 6.780 . . 46 47 37 GLU N N 121.500 . . 47 48 38 SER H H 8.560 . . 48 48 38 SER N N 116.000 . . 49 49 39 ASN H H 8.270 . . 50 49 39 ASN N N 116.900 . . 51 50 40 VAL H H 7.700 . . 52 50 40 VAL N N 126.200 . . 53 52 42 ASP H H 8.040 . . 54 52 42 ASP N N 118.000 . . 55 54 44 VAL H H 8.530 . . 56 54 44 VAL N N 114.000 . . 57 55 45 TRP H H 8.920 . . 58 55 45 TRP N N 123.300 . . 59 56 46 THR H H 7.860 . . 60 56 46 THR N N 120.300 . . 61 59 49 ASN H H 9.250 . . 62 59 49 ASN N N 115.300 . . 63 60 50 GLY H H 8.810 . . 64 60 50 GLY N N 104.300 . . 65 61 51 GLY H H 7.430 . . 66 61 51 GLY N N 112.200 . . 67 62 52 HIS H H 7.100 . . 68 62 52 HIS N N 121.900 . . 69 64 54 ILE H H 10.360 . . 70 64 54 ILE N N 126.000 . . 71 65 55 ALA H H 7.840 . . 72 65 55 ALA N N 128.900 . . 73 66 56 THR H H 8.600 . . 74 66 56 THR N N 109.300 . . 75 67 57 ARG H H 6.420 . . 76 67 57 ARG N N 115.000 . . 77 68 58 GLY H H 10.340 . . 78 68 58 GLY N N 112.600 . . 79 69 59 GLN H H 8.910 . . 80 69 59 GLN N N 120.100 . . 81 70 60 LEU H H 6.410 . . 82 70 60 LEU N N 117.400 . . 83 73 63 GLU H H 7.780 . . 84 73 63 GLU N N 115.100 . . 85 74 64 ALA H H 8.150 . . 86 74 64 ALA N N 121.500 . . 87 78 68 TYR H H 7.350 . . 88 78 68 TYR N N 121.800 . . 89 83 73 SER H H 9.970 . . 90 83 73 SER N N 127.400 . . 91 85 75 CYS H H 5.690 . . 92 85 75 CYS N N 111.600 . . 93 90 80 ARG H H 9.410 . . 94 90 80 ARG N N 124.800 . . 95 91 81 GLU H H 9.340 . . 96 91 81 GLU N N 116.300 . . 97 92 82 ALA H H 7.120 . . 98 92 82 ALA N N 123.600 . . 99 93 83 GLY H H 7.350 . . 100 93 83 GLY N N 104.600 . . 101 95 85 ALA H H 6.820 . . 102 95 85 ALA N N 120.400 . . 103 96 86 TYR H H 7.300 . . 104 96 86 TYR N N 121.800 . . 105 107 97 GLU H H 8.760 . . 106 107 97 GLU N N 128.200 . . 107 109 99 ARG H H 7.590 . . 108 109 99 ARG N N 119.400 . . 109 111 101 PHE H H 7.130 . . 110 111 101 PHE N N 118.100 . . 111 126 116 LYS H H 7.220 . . 112 126 116 LYS N N 119.200 . . 113 130 120 ARG H H 7.790 . . 114 130 120 ARG N N 121.500 . . 115 137 127 SER H H 8.320 . . 116 137 127 SER N N 115.900 . . 117 140 130 GLU H H 8.590 . . 118 140 130 GLU N N 120.300 . . 119 141 131 SER H H 7.480 . . 120 141 131 SER N N 113.100 . . 121 145 135 GLN H H 8.320 . . 122 145 135 GLN N N 114.300 . . 123 146 136 GLY H H 6.490 . . 124 146 136 GLY N N 102.100 . . 125 147 137 GLN H H 5.880 . . 126 147 137 GLN N N 111.500 . . 127 148 138 CYS H H 8.230 . . 128 148 138 CYS N N 110.800 . . 129 149 139 ASN H H 9.130 . . 130 149 139 ASN N N 120.100 . . 131 150 140 PHE H H 9.280 . . 132 150 140 PHE N N 124.300 . . 133 151 141 THR H H 7.180 . . 134 151 141 THR N N 109.000 . . 135 152 142 GLU H H 6.250 . . 136 152 142 GLU N N 119.000 . . 137 153 143 ASP H H 8.580 . . 138 153 143 ASP N N 115.000 . . 139 154 144 TYR H H 7.160 . . 140 154 144 TYR N N 116.500 . . 141 156 146 GLU H H 7.570 . . 142 156 146 GLU N N 106.900 . . 143 163 153 PHE H H 7.950 . . 144 163 153 PHE N N 121.800 . . 145 168 158 GLY H H 7.900 . . 146 168 158 GLY N N 109.500 . . 147 169 159 LEU H H 8.490 . . 148 169 159 LEU N N 122.800 . . 149 171 161 GLU H H 8.790 . . 150 171 161 GLU N N 123.500 . . 151 172 162 GLU H H 9.410 . . 152 172 162 GLU N N 120.500 . . 153 189 179 GLY H H 8.490 . . 154 189 179 GLY N N 110.600 . . 155 193 183 PHE H H 8.550 . . 156 193 183 PHE N N 123.800 . . 157 196 186 ALA H H 7.640 . . 158 196 186 ALA N N 125.400 . . 159 199 189 ALA H H 7.380 . . 160 199 189 ALA N N 121.800 . . 161 200 190 LEU H H 7.850 . . 162 200 190 LEU N N 124.400 . . 163 207 197 ILE H H 6.540 . . 164 207 197 ILE N N 120.200 . . 165 209 199 GLU H H 7.690 . . 166 209 199 GLU N N 117.200 . . 167 214 204 LYS H H 8.040 . . 168 214 204 LYS N N 115.700 . . 169 216 206 GLY H H 8.530 . . 170 216 206 GLY N N 111.500 . . 171 219 209 ALA H H 8.540 . . 172 219 209 ALA N N 118.900 . . 173 223 213 VAL H H 7.900 . . 174 223 213 VAL N N 119.500 . . 175 224 214 ALA H H 9.020 . . 176 224 214 ALA N N 116.800 . . 177 226 216 GLY H H 7.700 . . 178 226 216 GLY N N 110.200 . . 179 227 217 GLN H H 8.170 . . 180 227 217 GLN N N 118.700 . . 181 228 218 VAL H H 8.900 . . 182 228 218 VAL N N 117.900 . . 183 229 219 ASN H H 8.900 . . 184 229 219 ASN N N 121.900 . . 185 230 220 GLY H H 8.580 . . 186 230 220 GLY N N 103.600 . . 187 231 221 ARG H H 7.950 . . 188 231 221 ARG N N 119.300 . . 189 233 223 ILE H H 8.250 . . 190 233 223 ILE N N 127.400 . . 191 238 228 ALA H H 8.610 . . 192 238 228 ALA N N 119.900 . . 193 239 229 LYS H H 8.180 . . 194 239 229 LYS N N 122.500 . . 195 241 231 MET H H 8.140 . . 196 241 231 MET N N 120.400 . . 197 243 233 GLY H H 8.740 . . 198 243 233 GLY N N 106.400 . . 199 254 244 VAL H H 7.060 . . 200 254 244 VAL N N 118.500 . . 201 260 250 SER H H 7.030 . . 202 260 250 SER N N 109.100 . . 203 261 251 MET H H 6.470 . . 204 261 251 MET N N 118.900 . . 205 266 256 LYS H H 7.260 . . 206 266 256 LYS N N 116.400 . . 207 267 257 SER H H 7.110 . . 208 267 257 SER N N 114.800 . . 209 269 259 GLU H H 8.990 . . 210 269 259 GLU N N 117.700 . . 211 271 261 ARG H H 7.550 . . 212 271 261 ARG N N 117.900 . . 213 273 263 GLU H H 7.470 . . 214 273 263 GLU N N 119.200 . . 215 274 264 LEU H H 6.990 . . 216 274 264 LEU N N 115.700 . . 217 275 265 ILE H H 7.570 . . 218 275 265 ILE N N 122.000 . . 219 276 266 GLN H H 7.500 . . 220 276 266 GLN N N 116.600 . . 221 279 269 GLU H H 10.010 . . 222 279 269 GLU N N 122.500 . . 223 280 270 ARG H H 8.500 . . 224 280 270 ARG N N 121.300 . . 225 284 274 ALA H H 8.510 . . 226 284 274 ALA N N 123.100 . . 227 291 281 ARG H H 8.210 . . 228 291 281 ARG N N 119.500 . . 229 292 282 PHE H H 8.570 . . 230 292 282 PHE N N 115.500 . . 231 293 283 SER H H 5.950 . . 232 293 283 SER N N 110.600 . . 233 299 289 ARG H H 8.260 . . 234 299 289 ARG N N 117.700 . . 235 300 290 ILE H H 9.560 . . 236 300 290 ILE N N 122.000 . . 237 301 291 LEU H H 8.800 . . 238 301 291 LEU N N 131.900 . . 239 302 292 THR H H 8.680 . . 240 302 292 THR N N 116.800 . . 241 303 293 SER H H 7.500 . . 242 303 293 SER N N 112.900 . . 243 304 294 ASP H H 8.500 . . 244 304 294 ASP N N 121.800 . . 245 305 295 TYR H H 8.390 . . 246 305 295 TYR N N 126.500 . . 247 306 296 GLU H H 7.720 . . 248 306 296 GLU N N 130.500 . . 249 307 297 PHE H H 8.480 . . 250 307 297 PHE N N 130.200 . . 251 308 298 HIS H H 8.980 . . 252 308 298 HIS N N 124.200 . . 253 309 299 GLY H H 8.360 . . 254 309 299 GLY N N 102.900 . . 255 310 300 VAL H H 7.500 . . 256 310 300 VAL N N 124.100 . . 257 311 301 GLN H H 8.400 . . 258 311 301 GLN N N 126.400 . . 259 312 302 LEU H H 8.630 . . 260 312 302 LEU N N 128.800 . . 261 313 303 LYS H H 8.550 . . 262 313 303 LYS N N 125.100 . . 263 314 304 LYS H H 8.730 . . 264 314 304 LYS N N 122.300 . . 265 315 305 GLY H H 8.590 . . 266 315 305 GLY N N 117.700 . . 267 316 306 ASP H H 8.960 . . 268 316 306 ASP N N 123.100 . . 269 317 307 GLN H H 9.500 . . 270 317 307 GLN N N 119.300 . . 271 319 309 LEU H H 9.090 . . 272 319 309 LEU N N 131.600 . . 273 320 310 LEU H H 8.860 . . 274 320 310 LEU N N 132.200 . . 275 323 313 MET H H 7.600 . . 276 323 313 MET N N 113.300 . . 277 329 319 GLU H H 9.520 . . 278 329 319 GLU N N 132.500 . . 279 330 320 ARG H H 8.630 . . 280 330 320 ARG N N 119.300 . . 281 332 322 ASN H H 7.830 . . 282 332 322 ASN N N 117.000 . . 283 333 323 ALA H H 8.510 . . 284 333 323 ALA N N 124.700 . . 285 334 324 CYS H H 9.200 . . 286 334 324 CYS N N 123.200 . . 287 336 326 MET H H 8.750 . . 288 336 326 MET N N 116.200 . . 289 338 328 VAL H H 8.060 . . 290 338 328 VAL N N 127.100 . . 291 339 329 ASP H H 10.090 . . 292 339 329 ASP N N 131.600 . . 293 340 330 PHE H H 9.520 . . 294 340 330 PHE N N 124.800 . . 295 341 331 SER H H 8.670 . . 296 341 331 SER N N 116.500 . . 297 342 332 ARG H H 7.170 . . 298 342 332 ARG N N 124.700 . . 299 347 337 HIS H H 8.190 . . 300 347 337 HIS N N 121.900 . . 301 356 346 LEU H H 6.890 . . 302 356 346 LEU N N 119.400 . . 303 360 350 GLN H H 8.690 . . 304 360 350 GLN N N 118.500 . . 305 380 370 ASP H H 8.130 . . 306 380 370 ASP N N 116.900 . . 307 381 371 PHE H H 6.600 . . 308 381 371 PHE N N 119.400 . . 309 382 372 SER H H 9.040 . . 310 382 372 SER N N 111.600 . . 311 384 374 ALA H H 8.150 . . 312 384 374 ALA N N 132.000 . . 313 387 377 ALA H H 7.580 . . 314 387 377 ALA N N 124.100 . . 315 388 378 GLN H H 8.410 . . 316 388 378 GLN N N 123.000 . . 317 389 379 ILE H H 8.580 . . 318 389 379 ILE N N 127.100 . . 319 390 380 GLN H H 9.520 . . 320 390 380 GLN N N 130.000 . . 321 391 381 HIS H H 9.010 . . 322 391 381 HIS N N 125.800 . . 323 392 382 LYS H H 8.890 . . 324 392 382 LYS N N 119.200 . . 325 394 384 GLY H H 6.690 . . 326 394 384 GLY N N 110.200 . . 327 395 385 ILE H H 8.330 . . 328 395 385 ILE N N 125.600 . . 329 398 388 GLY H H 8.500 . . 330 398 388 GLY N N 103.000 . . 331 400 390 GLN H H 8.900 . . 332 400 390 GLN N N 126.200 . . 333 401 391 ALA H H 7.290 . . 334 401 391 ALA N N 117.600 . . 335 402 392 LEU H H 8.620 . . 336 402 392 LEU N N 119.900 . . 337 405 395 VAL H H 9.210 . . 338 405 395 VAL N N 114.400 . . 339 409 399 ALA H H 8.630 . . 340 409 399 ALA N N 121.900 . . 341 410 400 THR H H 8.120 . . 342 410 400 THR N N 108.400 . . 343 411 401 THR H H 7.250 . . 344 411 401 THR N N 112.600 . . 345 412 402 LYS H H 8.950 . . 346 412 402 LYS N N 121.200 . . 347 413 403 ALA H H 8.040 . . 348 413 403 ALA N N 125.700 . . 349 414 404 VAL H H 7.980 . . 350 414 404 VAL N N 127.300 . . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Putidaredoxin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LYS H H 9.290 . . 2 2 2 LYS N N 126.912 . . 3 3 3 VAL H H 8.502 . . 4 3 3 VAL N N 123.215 . . 5 4 4 VAL H H 8.673 . . 6 4 4 VAL N N 126.289 . . 7 5 5 TYR H H 9.039 . . 8 5 5 TYR N N 124.652 . . 9 6 6 VAL H H 9.626 . . 10 6 6 VAL N N 128.845 . . 11 7 7 SER H H 9.115 . . 12 7 7 SER N N 123.385 . . 13 9 9 ASP H H 7.501 . . 14 9 9 ASP N N 116.029 . . 15 10 10 GLY H H 8.187 . . 16 10 10 GLY N N 108.839 . . 17 11 11 THR H H 8.005 . . 18 11 11 THR N N 118.632 . . 19 12 12 ARG H H 8.839 . . 20 12 12 ARG N N 126.867 . . 21 13 13 ARG H H 8.667 . . 22 13 13 ARG N N 122.503 . . 23 14 14 GLU H H 8.668 . . 24 14 14 GLU N N 124.006 . . 25 15 15 LEU H H 9.411 . . 26 15 15 LEU N N 125.614 . . 27 18 18 ALA H H 8.556 . . 28 18 18 ALA N N 131.700 . . 29 19 19 ASP H H 8.000 . . 30 19 19 ASP N N 118.244 . . 31 20 20 GLY H H 8.931 . . 32 20 20 GLY N N 109.810 . . 33 21 21 VAL H H 7.473 . . 34 21 21 VAL N N 123.387 . . 35 22 22 SER H H 8.905 . . 36 22 22 SER N N 122.116 . . 37 23 23 LEU H H 8.577 . . 38 23 23 LEU N N 119.398 . . 39 26 26 ALA H H 8.138 . . 40 26 26 ALA N N 120.858 . . 41 27 27 ALA H H 7.030 . . 42 27 27 ALA N N 119.558 . . 43 28 28 VAL H H 8.419 . . 44 28 28 VAL N N 115.905 . . 45 29 29 SER H H 7.942 . . 46 29 29 SER N N 114.624 . . 47 30 30 ASN H H 7.236 . . 48 30 30 ASN N N 117.272 . . 49 31 31 GLY H H 7.564 . . 50 31 31 GLY N N 106.440 . . 51 32 32 ILE H H 7.722 . . 52 32 32 ILE N N 121.647 . . 53 33 33 TYR H H 7.184 . . 54 33 33 TYR N N 121.673 . . 55 35 35 ILE H H 7.560 . . 56 35 35 ILE N N 120.398 . . 57 51 51 TYR H H 9.088 . . 58 51 51 TYR N N 117.536 . . 59 52 52 VAL H H 8.797 . . 60 52 52 VAL N N 127.224 . . 61 53 53 ASN H H 8.460 . . 62 53 53 ASN N N 127.845 . . 63 54 54 GLU H H 9.276 . . 64 54 54 GLU N N 124.765 . . 65 55 55 ALA H H 8.485 . . 66 55 55 ALA N N 121.289 . . 67 56 56 PHE H H 8.828 . . 68 56 56 PHE N N 113.832 . . 69 57 57 THR H H 7.537 . . 70 57 57 THR N N 113.646 . . 71 58 58 ASP H H 8.670 . . 72 58 58 ASP N N 117.585 . . 73 59 59 LYS H H 7.519 . . 74 59 59 LYS N N 117.471 . . 75 60 60 VAL H H 7.066 . . 76 60 60 VAL N N 116.959 . . 77 62 62 ALA H H 8.494 . . 78 62 62 ALA N N 126.216 . . 79 63 63 ALA H H 8.664 . . 80 63 63 ALA N N 124.976 . . 81 64 64 ASN H H 8.621 . . 82 64 64 ASN N N 120.555 . . 83 65 65 GLU H H 8.671 . . 84 65 65 GLU N N 116.559 . . 85 66 66 ARG H H 8.146 . . 86 66 66 ARG N N 121.949 . . 87 67 67 GLU H H 8.240 . . 88 67 67 GLU N N 121.325 . . 89 68 68 ILE H H 8.479 . . 90 68 68 ILE N N 118.537 . . 91 69 69 GLY H H 7.807 . . 92 69 69 GLY N N 104.506 . . 93 70 70 MET H H 7.648 . . 94 70 70 MET N N 120.740 . . 95 72 72 GLU H H 7.023 . . 96 72 72 GLU N N 112.782 . . 97 74 74 VAL H H 7.231 . . 98 74 74 VAL N N 114.703 . . 99 75 75 THR H H 8.327 . . 100 75 75 THR N N 111.893 . . 101 76 76 ALA H H 7.787 . . 102 76 76 ALA N N 124.770 . . 103 77 77 GLU H H 8.086 . . 104 77 77 GLU N N 116.868 . . 105 78 78 LEU H H 8.606 . . 106 78 78 LEU N N 130.153 . . 107 79 79 LYS H H 9.852 . . 108 79 79 LYS N N 129.448 . . 109 81 81 ASN H H 8.818 . . 110 81 81 ASN N N 110.161 . . 111 82 82 SER H H 8.179 . . 112 82 82 SER N N 121.159 . . 113 83 83 ARG H H 9.557 . . 114 83 83 ARG N N 120.529 . . 115 88 88 ILE H H 7.052 . . 116 88 88 ILE N N 119.365 . . 117 89 89 ILE H H 8.492 . . 118 89 89 ILE N N 128.231 . . 119 90 90 MET H H 8.301 . . 120 90 90 MET N N 125.731 . . 121 91 91 THR H H 7.297 . . 122 91 91 THR N N 115.502 . . 123 93 93 GLU H H 8.316 . . 124 93 93 GLU N N 116.271 . . 125 94 94 LEU H H 7.851 . . 126 94 94 LEU N N 117.558 . . 127 95 95 ASP H H 7.118 . . 128 95 95 ASP N N 117.425 . . 129 96 96 GLY H H 9.827 . . 130 96 96 GLY N N 118.049 . . 131 97 97 ILE H H 8.053 . . 132 97 97 ILE N N 121.427 . . 133 99 99 VAL H H 8.791 . . 134 99 99 VAL N N 118.006 . . 135 100 100 ASP H H 8.999 . . 136 100 100 ASP N N 124.128 . . 137 101 101 VAL H H 9.110 . . 138 101 101 VAL N N 124.106 . . 139 103 103 ASP H H 8.765 . . 140 103 103 ASP N N 118.417 . . 141 105 105 GLN H H 8.566 . . 142 105 105 GLN N N 118.338 . . 143 106 106 TRP H H 7.944 . . 144 106 106 TRP N N 126.085 . . stop_ save_