data_19763 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The delicate conformational balance of a redox enzyme: Cytochrome P450cam does not open but remains closed when its partner putidaredoxin binds. ; _BMRB_accession_number 19763 _BMRB_flat_file_name bmr19763.str _Entry_type original _Submission_date 2014-02-03 _Accession_date 2014-02-03 _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 Skinner Simon P. . 2 Ubbink Marcellus . . 3 Hiruma Yoshitaka . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 207 "15N chemical shifts" 207 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-22 original BMRB . stop_ _Original_release_date 2015-06-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Delicate conformational balance of the redox enzyme cytochrome P450cam ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Skinner Simon P. . 2 Liu Wei-Min . . 3 Hiruma Yoshitaka . . 4 Timmer Monika . . 5 Blok Anneloes . . 6 Hass Mathias A.S. . 7 Ubbink Marcellus . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. USA' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MS1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CYP101 $CYP101 'potassium ion' $entity_K 'cyanide ion' $entity_CYN 'Protoporphyrin IX containing Fe' $entity_HEM stop_ _System_molecular_weight 46633.007 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CYP101 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CYP101 _Molecular_mass 46633.007 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 414 _Mol_residue_sequence ; TTETIQSNANLAPLPPHVPE HLVFDFDMYNPSNLSAGVQE AWAVLQESNVPDLVWTRCNG GHWIATRGQLIREAYEDYRH FSSECPFIPREAGEAYDFIP TSMDPPEQRQFRALANQVVG MPVVDKLENRIQELACSLIE SLRPQGQCNFTEDYAEPFPI RIFMLLAGLPEEDIPHLKYL TDQMTRPDGSMTFAEAKEAL YDYLIPIIEQRRQKPGTDAI SIVANGQVNGRPITSDEAKR MCGLLLVGGLDTVVNFLSFS MEFLAKSPEHRQELIERPER IPAACEELLRRFSLVADGRI LTSDYEFHGVQLKKGDQILL PQMLSGLDERENAAPMHVDF SRQKVSHTTFGHGSHLCLGQ HLARREIIVTLKEWLTRIPD FSIAPGAQIQHKSGIVSGVQ ALPLVWDPATTKAV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 THR 2 2 THR 3 3 GLU 4 4 THR 5 5 ILE 6 6 GLN 7 7 SER 8 8 ASN 9 9 ALA 10 10 ASN 11 11 LEU 12 12 ALA 13 13 PRO 14 14 LEU 15 15 PRO 16 16 PRO 17 17 HIS 18 18 VAL 19 19 PRO 20 20 GLU 21 21 HIS 22 22 LEU 23 23 VAL 24 24 PHE 25 25 ASP 26 26 PHE 27 27 ASP 28 28 MET 29 29 TYR 30 30 ASN 31 31 PRO 32 32 SER 33 33 ASN 34 34 LEU 35 35 SER 36 36 ALA 37 37 GLY 38 38 VAL 39 39 GLN 40 40 GLU 41 41 ALA 42 42 TRP 43 43 ALA 44 44 VAL 45 45 LEU 46 46 GLN 47 47 GLU 48 48 SER 49 49 ASN 50 50 VAL 51 51 PRO 52 52 ASP 53 53 LEU 54 54 VAL 55 55 TRP 56 56 THR 57 57 ARG 58 58 CYS 59 59 ASN 60 60 GLY 61 61 GLY 62 62 HIS 63 63 TRP 64 64 ILE 65 65 ALA 66 66 THR 67 67 ARG 68 68 GLY 69 69 GLN 70 70 LEU 71 71 ILE 72 72 ARG 73 73 GLU 74 74 ALA 75 75 TYR 76 76 GLU 77 77 ASP 78 78 TYR 79 79 ARG 80 80 HIS 81 81 PHE 82 82 SER 83 83 SER 84 84 GLU 85 85 CYS 86 86 PRO 87 87 PHE 88 88 ILE 89 89 PRO 90 90 ARG 91 91 GLU 92 92 ALA 93 93 GLY 94 94 GLU 95 95 ALA 96 96 TYR 97 97 ASP 98 98 PHE 99 99 ILE 100 100 PRO 101 101 THR 102 102 SER 103 103 MET 104 104 ASP 105 105 PRO 106 106 PRO 107 107 GLU 108 108 GLN 109 109 ARG 110 110 GLN 111 111 PHE 112 112 ARG 113 113 ALA 114 114 LEU 115 115 ALA 116 116 ASN 117 117 GLN 118 118 VAL 119 119 VAL 120 120 GLY 121 121 MET 122 122 PRO 123 123 VAL 124 124 VAL 125 125 ASP 126 126 LYS 127 127 LEU 128 128 GLU 129 129 ASN 130 130 ARG 131 131 ILE 132 132 GLN 133 133 GLU 134 134 LEU 135 135 ALA 136 136 CYS 137 137 SER 138 138 LEU 139 139 ILE 140 140 GLU 141 141 SER 142 142 LEU 143 143 ARG 144 144 PRO 145 145 GLN 146 146 GLY 147 147 GLN 148 148 CYS 149 149 ASN 150 150 PHE 151 151 THR 152 152 GLU 153 153 ASP 154 154 TYR 155 155 ALA 156 156 GLU 157 157 PRO 158 158 PHE 159 159 PRO 160 160 ILE 161 161 ARG 162 162 ILE 163 163 PHE 164 164 MET 165 165 LEU 166 166 LEU 167 167 ALA 168 168 GLY 169 169 LEU 170 170 PRO 171 171 GLU 172 172 GLU 173 173 ASP 174 174 ILE 175 175 PRO 176 176 HIS 177 177 LEU 178 178 LYS 179 179 TYR 180 180 LEU 181 181 THR 182 182 ASP 183 183 GLN 184 184 MET 185 185 THR 186 186 ARG 187 187 PRO 188 188 ASP 189 189 GLY 190 190 SER 191 191 MET 192 192 THR 193 193 PHE 194 194 ALA 195 195 GLU 196 196 ALA 197 197 LYS 198 198 GLU 199 199 ALA 200 200 LEU 201 201 TYR 202 202 ASP 203 203 TYR 204 204 LEU 205 205 ILE 206 206 PRO 207 207 ILE 208 208 ILE 209 209 GLU 210 210 GLN 211 211 ARG 212 212 ARG 213 213 GLN 214 214 LYS 215 215 PRO 216 216 GLY 217 217 THR 218 218 ASP 219 219 ALA 220 220 ILE 221 221 SER 222 222 ILE 223 223 VAL 224 224 ALA 225 225 ASN 226 226 GLY 227 227 GLN 228 228 VAL 229 229 ASN 230 230 GLY 231 231 ARG 232 232 PRO 233 233 ILE 234 234 THR 235 235 SER 236 236 ASP 237 237 GLU 238 238 ALA 239 239 LYS 240 240 ARG 241 241 MET 242 242 CYS 243 243 GLY 244 244 LEU 245 245 LEU 246 246 LEU 247 247 VAL 248 248 GLY 249 249 GLY 250 250 LEU 251 251 ASP 252 252 THR 253 253 VAL 254 254 VAL 255 255 ASN 256 256 PHE 257 257 LEU 258 258 SER 259 259 PHE 260 260 SER 261 261 MET 262 262 GLU 263 263 PHE 264 264 LEU 265 265 ALA 266 266 LYS 267 267 SER 268 268 PRO 269 269 GLU 270 270 HIS 271 271 ARG 272 272 GLN 273 273 GLU 274 274 LEU 275 275 ILE 276 276 GLU 277 277 ARG 278 278 PRO 279 279 GLU 280 280 ARG 281 281 ILE 282 282 PRO 283 283 ALA 284 284 ALA 285 285 CYS 286 286 GLU 287 287 GLU 288 288 LEU 289 289 LEU 290 290 ARG 291 291 ARG 292 292 PHE 293 293 SER 294 294 LEU 295 295 VAL 296 296 ALA 297 297 ASP 298 298 GLY 299 299 ARG 300 300 ILE 301 301 LEU 302 302 THR 303 303 SER 304 304 ASP 305 305 TYR 306 306 GLU 307 307 PHE 308 308 HIS 309 309 GLY 310 310 VAL 311 311 GLN 312 312 LEU 313 313 LYS 314 314 LYS 315 315 GLY 316 316 ASP 317 317 GLN 318 318 ILE 319 319 LEU 320 320 LEU 321 321 PRO 322 322 GLN 323 323 MET 324 324 LEU 325 325 SER 326 326 GLY 327 327 LEU 328 328 ASP 329 329 GLU 330 330 ARG 331 331 GLU 332 332 ASN 333 333 ALA 334 334 ALA 335 335 PRO 336 336 MET 337 337 HIS 338 338 VAL 339 339 ASP 340 340 PHE 341 341 SER 342 342 ARG 343 343 GLN 344 344 LYS 345 345 VAL 346 346 SER 347 347 HIS 348 348 THR 349 349 THR 350 350 PHE 351 351 GLY 352 352 HIS 353 353 GLY 354 354 SER 355 355 HIS 356 356 LEU 357 357 CYS 358 358 LEU 359 359 GLY 360 360 GLN 361 361 HIS 362 362 LEU 363 363 ALA 364 364 ARG 365 365 ARG 366 366 GLU 367 367 ILE 368 368 ILE 369 369 VAL 370 370 THR 371 371 LEU 372 372 LYS 373 373 GLU 374 374 TRP 375 375 LEU 376 376 THR 377 377 ARG 378 378 ILE 379 379 PRO 380 380 ASP 381 381 PHE 382 382 SER 383 383 ILE 384 384 ALA 385 385 PRO 386 386 GLY 387 387 ALA 388 388 GLN 389 389 ILE 390 390 GLN 391 391 HIS 392 392 LYS 393 393 SER 394 394 GLY 395 395 ILE 396 396 VAL 397 397 SER 398 398 GLY 399 399 VAL 400 400 GLN 401 401 ALA 402 402 LEU 403 403 PRO 404 404 LEU 405 405 VAL 406 406 TRP 407 407 ASP 408 408 PRO 409 409 ALA 410 410 THR 411 411 THR 412 412 LYS 413 413 ALA 414 414 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 99.52 99.76 0.00e+00 BMRB 17415 entity_1 99.76 413 99.76 99.76 0.00e+00 BMRB 19038 entity_1 97.58 404 99.50 99.75 0.00e+00 BMRB 19740 CYP101 100.00 414 100.00 100.00 0.00e+00 PDB 1AKD "Cytochrome P450cam From Pseudomonas Putida, Complexed With 1s-Camphor" 100.00 414 99.52 99.76 0.00e+00 PDB 1C8J "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96F)" 100.00 414 99.28 99.76 0.00e+00 PDB 1CP4 "Formation, Crystal Structure, And Rearrangement Of A Cytochrome P450-Cam Iron-Phenyl Complex" 100.00 414 99.76 99.76 0.00e+00 PDB 1DZ4 "Ferric P450cam From Pseudomonas Putida" 100.00 414 99.52 99.76 0.00e+00 PDB 1DZ6 "Ferrous P450cam From Pseudomonas Putida" 100.00 414 99.52 99.76 0.00e+00 PDB 1DZ8 "Oxygen Complex Of P450cam From Pseudomonas Putida" 100.00 414 99.52 99.76 0.00e+00 PDB 1DZ9 "Putative Oxo Complex Of P450cam From Pseudomonas Putida" 100.00 414 99.52 99.76 0.00e+00 PDB 1GEB "X-Ray Crystal Structure And Catalytic Properties Of Thr252ile Mutant Of Cytochrome P450cam" 100.00 415 99.52 99.52 0.00e+00 PDB 1GEK "Structural Characterization Of N-Butyl-Isocyanide Complexes Of Cytochromes P450nor And P450cam" 100.00 415 99.76 99.76 0.00e+00 PDB 1GEM "Structural Characterization Of N-Butyl-Isocyanide Complexes Of Cytochromes P450nor And P450cam" 100.00 415 99.76 99.76 0.00e+00 PDB 1GJM "Covalent Attachment Of An Electroactive Sulphydryl Reagent In The Active Site Of Cytochrome P450cam" 100.00 414 100.00 100.00 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 99.76 99.76 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 99.52 99.76 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 99.52 99.76 0.00e+00 PDB 1J51 "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FV247LC334A) WITH 1,3,5-Trichlorobenzene" 100.00 414 99.28 100.00 0.00e+00 PDB 1K2O "Cytochrome P450cam With Bound Bis(2,2'-Bipyridine)-(5-Methyl-2-2'- Bipyridine)-C2-Adamantane Ruthenium (Ii)" 100.00 414 100.00 100.00 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 99.76 99.76 0.00e+00 PDB 1MPW "Molecular Recognition In (+)-a-pinene Oxidation By Cytochrome P450cam" 100.00 414 99.28 100.00 0.00e+00 PDB 1NOO "Cytochrome P450-Cam Complexed With 5-Exo-Hydroxycamphor" 100.00 414 99.76 99.76 0.00e+00 PDB 1O76 "Cyanide Complex Of P450cam From Pseudomonas Putida" 100.00 414 99.52 99.76 0.00e+00 PDB 1P2Y "Crystal Structure Of Cytochrome P450cam In Complex With (S)- (-)-Nicotine" 100.00 420 99.76 99.76 0.00e+00 PDB 1P7R "Crystal Structure Of Reduced, Co-Exposed Complex Of Cytochrome P450cam With (S)-(-)-Nicotine" 100.00 420 99.76 99.76 0.00e+00 PDB 1PHA "Inhibitor-Induced Conformational Change In Cytochrome P450- Cam" 100.00 414 99.76 99.76 0.00e+00 PDB 1PHB "Inhibitor-Induced Conformational Change In Cytochrome P450- Cam" 100.00 414 99.76 99.76 0.00e+00 PDB 1PHC "Crystal Structure Of Substrate-free Pseudomonas Putida Cytochrome P450" 100.00 414 99.76 99.76 0.00e+00 PDB 1PHD "Crystal Structures Of Metyrapone-And Phenylimidazole-Inhibited Complexes Of Cytochrome P450-Cam" 100.00 414 99.76 99.76 0.00e+00 PDB 1PHE "Crystal Structures Of Metyrapone-And Phenylimidazole-Inhibited Complexes Of Cytochrome P450-Cam" 100.00 414 99.76 99.76 0.00e+00 PDB 1PHF "Crystal Structures Of Metyrapone-And Phenylimidazole- Inhibited Complexes Of Cytochrome P450-Cam" 100.00 414 99.76 99.76 0.00e+00 PDB 1PHG "Crystal Structures Of Metyrapone-And Phenylimidazole- Inhibited Complexes Of Cytochrome P450-Cam" 100.00 414 99.76 99.76 0.00e+00 PDB 1QMQ "Optical Detection Of Cytochrome P450 By Sensitizer-Linked Substrates" 100.00 414 100.00 100.00 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 99.76 99.76 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 99.76 99.76 0.00e+00 PDB 1T85 "Crystal Structure Of The Ferrous Co-Bound Cytochrome P450cam Mutant (L358pC334A)" 100.00 414 99.76 99.76 0.00e+00 PDB 1T86 "Crystal Structure Of The Ferrous Cytochrome P450cam Mutant (L358pC334A)" 100.00 414 99.76 99.76 0.00e+00 PDB 1T87 "Crystal Structure Of The Ferrous Co-Bound Cytochrome P450cam (C334a)" 100.00 414 100.00 100.00 0.00e+00 PDB 1T88 "Crystal Structure Of The Ferrous Cytochrome P450cam (C334a)" 100.00 414 100.00 100.00 0.00e+00 PDB 1UYU "Xenon Complex Of Wildtype P450cam From Pseudomonas Putida" 100.00 414 99.52 99.76 0.00e+00 PDB 1YRC "X-ray Crystal Structure Of Hydrogenated Cytochrome P450cam" 100.00 414 99.76 99.76 0.00e+00 PDB 1YRD "X-Ray Crystal Structure Of Perdeuterated Cytochrome P450cam" 100.00 414 99.76 99.76 0.00e+00 PDB 2A1M "Crystal Structure Of Ferrous Dioxygen Complex Of Wild-Type Cytochrome P450cam" 100.00 415 100.00 100.00 0.00e+00 PDB 2A1N "Crystal Structure Of Ferrous Dioxygen Complex Of D251n Cytochrome P450cam" 100.00 415 99.76 100.00 0.00e+00 PDB 2A1O "Crystal Structure Of Ferrous Dioxygen Complex Of T252a Cytochrome P450cam" 100.00 415 99.76 99.76 0.00e+00 PDB 2CP4 "Crystal Structure Of The Cytochrome P450-Cam Active Site Mutant Thr252ala" 100.00 414 99.52 99.52 0.00e+00 PDB 2CPP "High-Resolution Crystal Structure Of Cytochrome P450-Cam" 100.00 414 99.76 99.76 0.00e+00 PDB 2FE6 "P450cam From Pseudomonas Putida Reconstituted With Manganic Protoporphyrin Ix" 100.00 421 99.76 99.76 0.00e+00 PDB 2FER "P450cam From Pseudomonas Putida Reconstituted With Manganic Protoporphyrin Ix" 97.83 411 99.75 99.75 0.00e+00 PDB 2FEU "P450cam From Pseudomonas Putida Reconstituted With Manganic Protoporphyrin Ix" 97.83 411 99.75 99.75 0.00e+00 PDB 2FRZ "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FV247LC334A)" 100.00 414 99.28 100.00 0.00e+00 PDB 2GQX "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FL244AV247LC334A) WITH PENTACHLOROBENZENE" 97.83 405 99.01 99.75 0.00e+00 PDB 2GR6 "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FL244AV247LC334A)" 97.83 405 99.01 99.75 0.00e+00 PDB 2H7Q "Cytochrome P450cam Complexed With Imidazole" 100.00 414 99.76 99.76 0.00e+00 PDB 2H7R "L244a Mutant Of Cytochrome P450cam Complexed With Imidazole" 100.00 414 99.76 99.76 0.00e+00 PDB 2H7S "L244a Mutant Of Cytochrome P450cam" 100.00 414 99.76 99.76 0.00e+00 PDB 2L8M "Reduced And Co-Bound Cytochrome P450cam (Cyp101a1)" 100.00 415 99.76 99.76 0.00e+00 PDB 2LQD "Reduced And Co-Bound Cytochrome P450cam (Cyp101a1)" 97.83 405 99.75 99.75 0.00e+00 PDB 2M56 "The Structure Of The Complex Of Cytochrome P450cam And Its Electron Donor Putidaredoxin Determined By Paramagnetic Nmr Spectros" 97.58 404 99.50 99.75 0.00e+00 PDB 2QBL "Crystal Structure Of Ferric G248t Cytochrome P450cam" 100.00 421 99.52 99.52 0.00e+00 PDB 2QBM "Crystal Structure Of The P450cam G248t Mutant In The Cyanide Bound State" 100.00 421 99.52 99.52 0.00e+00 PDB 2QBN "Crystal Structure Of Ferric G248v Cytochrome P450cam" 100.00 421 99.52 99.52 0.00e+00 PDB 2QBO "Crystal Structure Of The P450cam G248v Mutant In The Cyanide Bound State" 100.00 421 99.52 99.52 0.00e+00 PDB 2Z97 "Crystal Structure Of Ferric Cytochrome P450cam Reconstituted With 7- Methyl-7-Depropionated Hemin" 100.00 415 99.76 99.76 0.00e+00 PDB 2ZAW "Crystal Structure Of Ferric Cytochrome P450cam Reconstituted With 6- Methyl-6-Depropionated Hemin" 100.00 415 99.76 99.76 0.00e+00 PDB 2ZAX "Crystal Structure Of Ferric Cytochrome P450cam" 100.00 415 99.76 99.76 0.00e+00 PDB 2ZUH "Crystal Structure Of Camphor-Soaked Ferric Cytochrome P450cam Mutant (D297a)" 100.00 415 99.52 99.52 0.00e+00 PDB 2ZUI "Crystal Structure Of Camphor-Soaked Ferric Cytochrome P450cam Mutant (D297n)" 100.00 415 99.52 99.76 0.00e+00 PDB 2ZUJ "Crystal Structure Of Camphor-Soaked Ferric Cytochrome P450cam Mutant(D297l)" 100.00 415 99.52 99.52 0.00e+00 PDB 2ZWT "Crystal Structure Of Ferric Cytochrome P450cam" 100.00 415 99.76 99.76 0.00e+00 PDB 2ZWU "Crystal Structure Of Camphor Soaked Ferric Cytochrome P450cam" 100.00 415 99.76 99.76 0.00e+00 PDB 3CP4 "Crystal Structure Of The Cytochrome P450-Cam Active Site Mutant Thr252ala" 100.00 414 99.76 99.76 0.00e+00 PDB 3CPP "Crystal Structure Of The Carbon Monoxy-Substrate-Cytochrome P450-Cam Ternary Complex" 100.00 414 99.76 99.76 0.00e+00 PDB 3FWF "Ferric Camphor Bound Cytochrome P450cam Containing A Selenocysteine As The 5th Heme Ligand, Monoclinic Crystal Form" 97.83 405 98.77 99.26 0.00e+00 PDB 3FWG "Ferric Camphor Bound Cytochrome P450cam, Arg365leu, Glu366gln, Monoclinic Crystal Form" 97.83 405 99.01 99.51 0.00e+00 PDB 3FWI "Ferric Camphor Bound Cytochrome P450cam Containing A Selenocysteine As The 5th Heme Ligand, Tetragonal Crystal Form" 97.83 405 99.01 99.26 0.00e+00 PDB 3FWJ "Ferric Camphor Bound Cytochrome P450cam Containing A Selenocysteine As The 5th Heme Ligand, Orthorombic Crystal Form" 97.83 405 99.01 99.26 0.00e+00 PDB 3L61 "Crystal Structure Of Substrate-Free P450cam At 200 Mm [k+]" 100.00 414 100.00 100.00 0.00e+00 PDB 3L62 "Crystal Structure Of Substrate-Free P450cam At Low [k+]" 100.00 414 100.00 100.00 0.00e+00 PDB 3L63 "Crystal Structure Of Camphor-Bound P450cam At Low [k+]" 100.00 414 100.00 100.00 0.00e+00 PDB 3OIA "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-C8gluetg-Bio" 100.00 414 100.00 100.00 0.00e+00 PDB 3OL5 "Crystal Structure Of Cytochrome P450cam Crystallized With A Tethered Substrate Analog 3oh-Adac1-C8-Dans" 100.00 414 100.00 100.00 0.00e+00 PDB 3P6M "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-C8-Dans" 100.00 414 100.00 100.00 0.00e+00 PDB 3P6N "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-C8-Dans" 100.00 414 100.00 100.00 0.00e+00 PDB 3P6O "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-Etg-Dans" 100.00 414 100.00 100.00 0.00e+00 PDB 3P6P "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-C6-Bio" 100.00 414 100.00 100.00 0.00e+00 PDB 3P6Q "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac2-Etg-Boc" 100.00 414 100.00 100.00 0.00e+00 PDB 3P6R "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog 3oh-Adac1-Etg-Boc" 100.00 414 100.00 100.00 0.00e+00 PDB 3P6S "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac2-C8-Dans" 100.00 414 100.00 100.00 0.00e+00 PDB 3P6T "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac2-C8-Dans" 100.00 414 100.00 100.00 0.00e+00 PDB 3P6U "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac3-C6-Dans" 100.00 414 100.00 100.00 0.00e+00 PDB 3P6V "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog 3et-Adac1-Etg-Boc" 100.00 414 100.00 100.00 0.00e+00 PDB 3P6W "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac3-Etg-Boc" 100.00 414 100.00 100.00 0.00e+00 PDB 3P6X "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac3-C8-Dans" 100.00 414 100.00 100.00 0.00e+00 PDB 3W9C "Crystal Structure Of The Electron Transfer Complex Of Cytochrome P450cam With Putidaredoxin" 100.00 416 99.52 99.52 0.00e+00 PDB 3WRH "Crystal Structure Of P450cam" 100.00 421 99.76 99.76 0.00e+00 PDB 3WRI "Crystal Structure Of P450cam" 100.00 421 99.76 99.76 0.00e+00 PDB 3WRJ "Crystal Structure Of P450cam" 100.00 421 99.76 99.76 0.00e+00 PDB 3WRK "Crystal Structure Of P450cam" 100.00 421 99.76 99.76 0.00e+00 PDB 3WRL "Crystal Structure Of P450cam" 100.00 421 99.76 99.76 0.00e+00 PDB 3WRM "Crystal Structure Of P450cam" 100.00 421 99.76 99.76 0.00e+00 PDB 4CP4 "Crystal Structure Of The Cytochrome P450-Cam Active Site Mutant Thr252ala" 100.00 414 99.76 99.76 0.00e+00 PDB 4CPP "Crystal Structures Of Cytochrome P450-Cam Complexed With Camphane, Thiocamphor, And Adamantane: Factors Controlling P450 Substr" 100.00 414 99.76 99.76 0.00e+00 PDB 4EK1 "Crystal Structure Of Electron-Spin Labeled Cytochrome P450cam" 100.00 414 98.55 98.55 0.00e+00 PDB 4G3R "Crystal Structure Of Nitrosyl Cytochrome P450cam" 100.00 414 100.00 100.00 0.00e+00 PDB 4JWS "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" 100.00 415 98.79 98.79 0.00e+00 PDB 4JWU "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" 100.00 415 98.79 98.79 0.00e+00 PDB 4JX1 "Crystal Structure Of Reduced Cytochrome P450cam-putidaredoxin Complex Bound To Camphor And 5-exo-hydroxycamphor" 100.00 415 98.79 98.79 0.00e+00 PDB 4KKY "Crystal Structure Of N-(1-pyrene)acetamide Labeled P450cam In Substrate Bound Form" 99.76 413 98.55 98.55 0.00e+00 PDB 4L49 "Structure Of L358a Mutant Of P450cam Bound To Camphor" 100.00 415 99.76 99.76 0.00e+00 PDB 4L4A "Structure Of L358a/k178g Mutant Of P450cam Bound To Camphor" 100.00 415 99.52 99.52 0.00e+00 PDB 4L4B "Structure Of L358a/k178g/d182n Mutant Of P450cam Bound To Camphor" 100.00 415 99.28 99.52 0.00e+00 PDB 4L4C "Structure Of L358p/k178g Mutant Of P450cam Bound To Camphor" 100.00 415 99.52 99.52 0.00e+00 PDB 4L4D "Structure Of Cyanide And Camphor Bound P450cam Mutant L358a" 100.00 415 99.76 99.76 0.00e+00 PDB 4L4E "Structure Of Cyanide And Camphor Bound P450cam Mutant L358a/k178g" 100.00 415 99.52 99.52 0.00e+00 PDB 4L4F "Structure Of Cyanide And Camphor Bound P450cam Mutant L358a/k178g/d182n" 100.00 415 99.28 99.52 0.00e+00 PDB 4L4G "Structure Of Cyanide And Camphor Bound P450cam Mutant L358p/k178g" 100.00 415 99.52 99.52 0.00e+00 PDB 5CP4 "Cryogenic Structure Of P450cam" 100.00 414 99.76 99.76 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 99.76 99.76 0.00e+00 PDB 6CP4 "P450cam D251n Mutant" 100.00 414 99.52 99.76 0.00e+00 PDB 6CPP "Crystal Structures Of Cytochrome P450-Cam Complexed With Camphane, Thiocamphor, And Adamantane: Factors Controlling P450 Substr" 100.00 414 99.76 99.76 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 99.76 99.76 0.00e+00 PDB 8CPP "Crystal Structures Of Cytochrome P450-Cam Complexed With Camphane, Thiocamphor, And Adamantane: Factors Controlling P450 Substr" 100.00 414 99.76 99.76 0.00e+00 DBJ BAN13286 "cytochrome P-450cam [Pseudomonas putida]" 100.00 415 99.76 99.76 0.00e+00 GB AAA25760 "cytochrome P-450-cam [Pseudomonas putida]" 100.00 415 99.76 99.76 0.00e+00 REF WP_032492633 "camphor 5-monooxygenase [Pseudomonas putida]" 100.00 415 99.76 99.76 0.00e+00 REF YP_009083112 "cytochrome P-450cam [Pseudomonas putida]" 100.00 415 99.76 99.76 0.00e+00 SP P00183 "RecName: Full=Camphor 5-monooxygenase; AltName: Full=Cytochrome P450-cam; Short=Cytochrome P450cam" 100.00 415 99.76 99.76 0.00e+00 stop_ save_ ############# # Ligands # ############# save_K _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'POTASSIUM ION' _BMRB_code K _PDB_code K _Molecular_mass 39.098 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons K K K . 1 . ? stop_ save_ save_CYN _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'CYANIDE ION' _BMRB_code CYN _PDB_code CYN _Molecular_mass 26.017 _Mol_charge -1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . -1 . ? N N N . 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 TRIP C N ? ? stop_ save_ save_HEM _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common '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_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CYP101 g-proteobacteria 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 $CYP101 'recombinant technology' 'Escherichia coli' Escherichia coli 'BL21 DE3' pLysS 'pET28a Xho1/Nco1 restriction sites, Kanamycin resistance' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_p450camCN _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CYP101 0.34 mM '[U-15N; U-2H]' HEPES 20 mM 'natural abundance' $entity_CYN 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'Spectrum analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_Topspin _Saveframe_category software _Name Topspin _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task 'Data acquisition' 'Spectrum processing' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY HSQC/HMQC' _Sample_label $p450camCN save_ ####################### # Sample conditions # ####################### save_p450camcn_conditions _Saveframe_category sample_conditions _Details 'buffer; 20 mM HEPES, pH=7.4, 100 mM KCN, 6 % D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100.000 . mM pH 7.400 . pH pressure 1.000 . atm temperature 298.000 . 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 DSS H 1 'methyl protons' ppm 4.7547 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis $Topspin $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N TROSY HSQC/HMQC' stop_ loop_ _Sample_label $p450camCN stop_ _Sample_conditions_label $p450camcn_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CYP101 _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 3 3 GLU H H 8.364 0.005 1 2 3 3 GLU N N 124.175 0.050 1 3 4 4 THR H H 8.136 0.005 1 4 4 4 THR N N 117.023 0.050 1 5 5 5 ILE H H 8.097 0.005 1 6 5 5 ILE N N 124.642 0.050 1 7 7 7 SER H H 8.256 0.005 1 8 7 7 SER N N 118.149 0.050 1 9 11 11 LEU H H 10.181 0.005 1 10 11 11 LEU N N 125.575 0.050 1 11 12 12 ALA H H 7.542 0.005 1 12 12 12 ALA N N 128.380 0.050 1 13 17 17 HIS H H 7.534 0.005 1 14 17 17 HIS N N 111.550 0.050 1 15 18 18 VAL H H 6.742 0.005 1 16 18 18 VAL N N 127.549 0.050 1 17 20 20 GLU H H 8.553 0.005 1 18 20 20 GLU N N 121.207 0.050 1 19 21 21 HIS H H 7.772 0.005 1 20 21 21 HIS N N 113.949 0.050 1 21 22 22 LEU H H 7.078 0.005 1 22 22 22 LEU N N 119.498 0.050 1 23 23 23 VAL H H 7.002 0.005 1 24 23 23 VAL N N 120.601 0.050 1 25 24 24 PHE H H 9.107 0.005 1 26 24 24 PHE N N 133.541 0.050 1 27 25 25 ASP H H 8.057 0.005 1 28 25 25 ASP N N 126.257 0.050 1 29 26 26 PHE H H 8.190 0.005 1 30 26 26 PHE N N 125.058 0.050 1 31 27 27 ASP H H 8.029 0.005 1 32 27 27 ASP N N 133.091 0.050 1 33 30 30 ASN H H 6.725 0.005 1 34 30 30 ASN N N 116.450 0.050 1 35 32 32 SER H H 7.809 0.005 1 36 32 32 SER N N 118.315 0.050 1 37 34 34 LEU H H 7.148 0.005 1 38 34 34 LEU N N 120.000 0.050 1 39 35 35 SER H H 8.529 0.005 1 40 35 35 SER N N 114.697 0.050 1 41 36 36 ALA H H 7.697 0.005 1 42 36 36 ALA N N 124.547 0.050 1 43 37 37 GLY H H 7.309 0.005 1 44 37 37 GLY N N 109.831 0.050 1 45 39 39 GLN H H 7.457 0.005 1 46 39 39 GLN N N 122.506 0.050 1 47 40 40 GLU H H 9.650 0.005 1 48 40 40 GLU N N 120.741 0.050 1 49 44 44 VAL H H 6.957 0.005 1 50 44 44 VAL N N 119.821 0.050 1 51 46 46 GLN H H 7.312 0.005 1 52 46 46 GLN N N 112.084 0.050 1 53 47 47 GLU H H 6.627 0.005 1 54 47 47 GLU N N 121.023 0.050 1 55 48 48 SER H H 8.485 0.005 1 56 48 48 SER N N 115.739 0.050 1 57 50 50 VAL H H 7.602 0.005 1 58 50 50 VAL N N 126.059 0.050 1 59 55 55 TRP H H 8.803 0.005 1 60 55 55 TRP N N 122.922 0.050 1 61 56 56 THR H H 7.794 0.005 1 62 56 56 THR N N 120.092 0.050 1 63 57 57 ARG H H 7.863 0.005 1 64 57 57 ARG N N 122.635 0.050 1 65 59 59 ASN H H 9.275 0.005 1 66 59 59 ASN N N 115.078 0.050 1 67 60 60 GLY H H 8.813 0.005 1 68 60 60 GLY N N 104.046 0.050 1 69 61 61 GLY H H 7.405 0.005 1 70 61 61 GLY N N 112.158 0.050 1 71 62 62 HIS H H 7.033 0.005 1 72 62 62 HIS N N 121.871 0.050 1 73 63 63 TRP H H 8.212 0.005 1 74 63 63 TRP N N 118.404 0.050 1 75 67 67 ARG H H 6.143 0.005 1 76 67 67 ARG N N 114.596 0.050 1 77 68 68 GLY H H 10.063 0.005 1 78 68 68 GLY N N 111.911 0.050 1 79 70 70 LEU H H 6.131 0.005 1 80 70 70 LEU N N 116.793 0.050 1 81 74 74 ALA H H 7.994 0.005 1 82 74 74 ALA N N 120.976 0.050 1 83 76 76 GLU H H 7.662 0.005 1 84 76 76 GLU N N 116.575 0.050 1 85 77 77 ASP H H 7.423 0.005 1 86 77 77 ASP N N 119.857 0.050 1 87 78 78 TYR H H 7.236 0.005 1 88 78 78 TYR N N 121.738 0.050 1 89 79 79 ARG H H 7.118 0.005 1 90 79 79 ARG N N 121.338 0.050 1 91 80 80 HIS H H 6.681 0.005 1 92 80 80 HIS N N 112.980 0.050 1 93 83 83 SER H H 9.602 0.005 1 94 83 83 SER N N 126.667 0.050 1 95 84 84 GLU H H 7.973 0.005 1 96 84 84 GLU N N 119.272 0.050 1 97 90 90 ARG H H 9.372 0.005 1 98 90 90 ARG N N 124.316 0.050 1 99 91 91 GLU H H 9.373 0.005 1 100 91 91 GLU N N 115.837 0.050 1 101 92 92 ALA H H 7.301 0.005 1 102 92 92 ALA N N 123.681 0.050 1 103 93 93 GLY H H 7.386 0.005 1 104 93 93 GLY N N 104.491 0.050 1 105 94 94 GLU H H 8.985 0.005 1 106 94 94 GLU N N 120.747 0.050 1 107 95 95 ALA H H 6.934 0.005 1 108 95 95 ALA N N 120.474 0.050 1 109 96 96 TYR H H 8.286 0.005 1 110 96 96 TYR N N 117.590 0.050 1 111 97 97 ASP H H 7.694 0.005 1 112 97 97 ASP N N 122.153 0.050 1 113 98 98 PHE H H 8.663 0.005 1 114 98 98 PHE N N 130.182 0.050 1 115 101 101 THR H H 7.151 0.005 1 116 101 101 THR N N 115.710 0.050 1 117 102 102 SER H H 7.964 0.005 1 118 102 102 SER N N 111.221 0.050 1 119 107 107 GLU H H 8.917 0.005 1 120 107 107 GLU N N 117.212 0.050 1 121 111 111 PHE H H 6.916 0.005 1 122 111 111 PHE N N 118.179 0.050 1 123 114 114 LEU H H 6.860 0.005 1 124 114 114 LEU N N 120.083 0.050 1 125 115 115 ALA H H 7.844 0.005 1 126 115 115 ALA N N 120.105 0.050 1 127 117 117 GLN H H 7.487 0.005 1 128 117 117 GLN N N 116.406 0.050 1 129 118 118 VAL H H 7.078 0.005 1 130 118 118 VAL N N 108.887 0.050 1 131 120 120 GLY H H 8.608 0.005 1 132 120 120 GLY N N 113.241 0.050 1 133 123 123 VAL H H 7.072 0.005 1 134 123 123 VAL N N 116.851 0.050 1 135 125 125 ASP H H 8.037 0.005 1 136 125 125 ASP N N 117.679 0.050 1 137 126 126 LYS H H 7.031 0.005 1 138 126 126 LYS N N 118.836 0.050 1 139 128 128 GLU H H 7.284 0.005 1 140 128 128 GLU N N 121.189 0.050 1 141 129 129 ASN H H 8.461 0.005 1 142 129 129 ASN N N 116.460 0.050 1 143 130 130 ARG H H 7.728 0.005 1 144 130 130 ARG N N 121.461 0.050 1 145 133 133 GLU H H 8.226 0.005 1 146 133 133 GLU N N 119.089 0.050 1 147 137 137 SER H H 8.077 0.005 1 148 137 137 SER N N 115.277 0.050 1 149 138 138 LEU H H 8.346 0.005 1 150 138 138 LEU N N 122.753 0.050 1 151 141 141 SER H H 7.342 0.005 1 152 141 141 SER N N 112.572 0.050 1 153 142 142 LEU H H 7.253 0.005 1 154 142 142 LEU N N 119.847 0.050 1 155 145 145 GLN H H 8.264 0.005 1 156 145 145 GLN N N 113.987 0.050 1 157 146 146 GLY H H 6.402 0.005 1 158 146 146 GLY N N 101.715 0.050 1 159 147 147 GLN H H 5.781 0.005 1 160 147 147 GLN N N 111.239 0.050 1 161 148 148 CYS H H 8.162 0.005 1 162 148 148 CYS N N 110.474 0.050 1 163 149 149 ASN H H 9.064 0.005 1 164 149 149 ASN N N 119.948 0.050 1 165 150 150 PHE H H 9.233 0.005 1 166 150 150 PHE N N 123.828 0.050 1 167 151 151 THR H H 7.205 0.005 1 168 151 151 THR N N 109.450 0.050 1 169 152 152 GLU H H 6.163 0.005 1 170 152 152 GLU N N 118.555 0.050 1 171 164 164 MET H H 8.730 0.005 1 172 164 164 MET N N 116.051 0.050 1 173 168 168 GLY H H 7.442 0.005 1 174 168 168 GLY N N 108.699 0.050 1 175 171 171 GLU H H 8.638 0.005 1 176 171 171 GLU N N 123.116 0.050 1 177 172 172 GLU H H 9.318 0.005 1 178 172 172 GLU N N 120.004 0.050 1 179 173 173 ASP H H 7.493 0.005 1 180 173 173 ASP N N 119.085 0.050 1 181 180 180 LEU H H 7.944 0.005 1 182 180 180 LEU N N 117.684 0.050 1 183 181 181 THR H H 6.754 0.005 1 184 181 181 THR N N 115.906 0.050 1 185 182 182 ASP H H 8.173 0.005 1 186 182 182 ASP N N 122.747 0.050 1 187 183 183 GLN H H 7.233 0.005 1 188 183 183 GLN N N 114.370 0.050 1 189 184 184 MET H H 7.566 0.005 1 190 184 184 MET N N 116.225 0.050 1 191 186 186 ARG H H 8.692 0.005 1 192 186 186 ARG N N 118.283 0.050 1 193 189 189 GLY H H 8.693 0.005 1 194 189 189 GLY N N 110.688 0.050 1 195 192 192 THR H H 8.905 0.005 1 196 192 192 THR N N 116.993 0.050 1 197 193 193 PHE H H 8.741 0.005 1 198 193 193 PHE N N 123.808 0.050 1 199 195 195 GLU H H 7.649 0.005 1 200 195 195 GLU N N 118.214 0.050 1 201 196 196 ALA H H 7.937 0.005 1 202 196 196 ALA N N 125.530 0.050 1 203 197 197 LYS H H 8.325 0.005 1 204 197 197 LYS N N 119.226 0.050 1 205 198 198 GLU H H 7.698 0.005 1 206 198 198 GLU N N 117.181 0.050 1 207 201 201 TYR H H 7.501 0.005 1 208 201 201 TYR N N 117.278 0.050 1 209 207 207 ILE H H 6.463 0.005 1 210 207 207 ILE N N 119.979 0.050 1 211 210 210 GLN H H 7.654 0.005 1 212 210 210 GLN N N 119.083 0.050 1 213 211 211 ARG H H 7.961 0.005 1 214 211 211 ARG N N 118.508 0.050 1 215 213 213 GLN H H 7.318 0.005 1 216 213 213 GLN N N 117.980 0.050 1 217 214 214 LYS H H 7.804 0.005 1 218 214 214 LYS N N 119.224 0.050 1 219 216 216 GLY H H 8.368 0.005 1 220 216 216 GLY N N 111.265 0.050 1 221 217 217 THR H H 8.479 0.005 1 222 217 217 THR N N 109.958 0.050 1 223 219 219 ALA H H 8.367 0.005 1 224 219 219 ALA N N 118.037 0.050 1 225 225 225 ASN H H 7.065 0.005 1 226 225 225 ASN N N 112.819 0.050 1 227 226 226 GLY H H 7.500 0.005 1 228 226 226 GLY N N 109.976 0.050 1 229 227 227 GLN H H 8.015 0.005 1 230 227 227 GLN N N 118.337 0.050 1 231 228 228 VAL H H 8.808 0.005 1 232 228 228 VAL N N 117.571 0.050 1 233 229 229 ASN H H 8.823 0.005 1 234 229 229 ASN N N 121.558 0.050 1 235 230 230 GLY H H 8.513 0.005 1 236 230 230 GLY N N 103.426 0.050 1 237 231 231 ARG H H 7.868 0.005 1 238 231 231 ARG N N 119.199 0.050 1 239 233 233 ILE H H 8.157 0.005 1 240 233 233 ILE N N 127.111 0.050 1 241 234 234 THR H H 8.970 0.005 1 242 234 234 THR N N 119.958 0.050 1 243 239 239 LYS H H 7.983 0.005 1 244 239 239 LYS N N 121.733 0.050 1 245 240 240 ARG H H 7.436 0.005 1 246 240 240 ARG N N 118.931 0.050 1 247 243 243 GLY H H 8.712 0.005 1 248 243 243 GLY N N 105.900 0.050 1 249 244 244 LEU H H 6.078 0.005 1 250 244 244 LEU N N 121.534 0.050 1 251 255 255 ASN H H 7.840 0.005 1 252 255 255 ASN N N 115.457 0.050 1 253 256 256 PHE H H 9.052 0.005 1 254 256 256 PHE N N 121.717 0.050 1 255 258 258 SER H H 7.193 0.005 1 256 258 258 SER N N 115.081 0.050 1 257 260 260 SER H H 6.931 0.005 1 258 260 260 SER N N 108.417 0.050 1 259 261 261 MET H H 6.373 0.005 1 260 261 261 MET N N 118.642 0.050 1 261 266 266 LYS H H 7.239 0.005 1 262 266 266 LYS N N 115.698 0.050 1 263 269 269 GLU H H 8.640 0.005 1 264 269 269 GLU N N 128.217 0.050 1 265 270 270 HIS H H 7.544 0.005 1 266 270 270 HIS N N 113.066 0.050 1 267 275 275 ILE H H 7.545 0.005 1 268 275 275 ILE N N 121.633 0.050 1 269 276 276 GLU H H 7.548 0.005 1 270 276 276 GLU N N 118.615 0.050 1 271 279 279 GLU H H 10.000 0.005 1 272 279 279 GLU N N 122.202 0.050 1 273 283 283 ALA H H 7.748 0.005 1 274 283 283 ALA N N 122.706 0.050 1 275 288 288 LEU H H 5.650 0.005 1 276 288 288 LEU N N 117.181 0.050 1 277 289 289 LEU H H 5.794 0.005 1 278 289 289 LEU N N 121.573 0.050 1 279 291 291 ARG H H 8.161 0.005 1 280 291 291 ARG N N 119.495 0.050 1 281 292 292 PHE H H 8.279 0.005 1 282 292 292 PHE N N 115.201 0.050 1 283 293 293 SER H H 5.454 0.005 1 284 293 293 SER N N 109.759 0.050 1 285 297 297 ASP H H 7.359 0.005 1 286 297 297 ASP N N 119.836 0.050 1 287 298 298 GLY H H 7.427 0.005 1 288 298 298 GLY N N 102.453 0.050 1 289 300 300 ILE H H 9.305 0.005 1 290 300 300 ILE N N 121.358 0.050 1 291 301 301 LEU H H 8.682 0.005 1 292 301 301 LEU N N 131.374 0.050 1 293 302 302 THR H H 8.509 0.005 1 294 302 302 THR N N 116.545 0.050 1 295 303 303 SER H H 7.471 0.005 1 296 303 303 SER N N 112.909 0.050 1 297 304 304 ASP H H 8.418 0.005 1 298 304 304 ASP N N 121.152 0.050 1 299 306 306 GLU H H 7.638 0.005 1 300 306 306 GLU N N 130.112 0.050 1 301 307 307 PHE H H 8.355 0.005 1 302 307 307 PHE N N 129.767 0.050 1 303 308 308 HIS H H 8.881 0.005 1 304 308 308 HIS N N 123.695 0.050 1 305 309 309 GLY H H 8.286 0.005 1 306 309 309 GLY N N 102.700 0.050 1 307 310 310 VAL H H 7.368 0.005 1 308 310 310 VAL N N 123.973 0.050 1 309 311 311 GLN H H 8.322 0.005 1 310 311 311 GLN N N 125.796 0.050 1 311 312 312 LEU H H 8.500 0.005 1 312 312 312 LEU N N 128.310 0.050 1 313 313 313 LYS H H 8.461 0.005 1 314 313 313 LYS N N 125.129 0.050 1 315 314 314 LYS H H 8.635 0.005 1 316 314 314 LYS N N 121.887 0.050 1 317 315 315 GLY H H 8.483 0.005 1 318 315 315 GLY N N 117.400 0.050 1 319 316 316 ASP H H 8.863 0.005 1 320 316 316 ASP N N 122.770 0.050 1 321 317 317 GLN H H 9.414 0.005 1 322 317 317 GLN N N 118.893 0.050 1 323 323 323 MET H H 7.571 0.005 1 324 323 323 MET N N 113.560 0.050 1 325 324 324 LEU H H 7.120 0.005 1 326 324 324 LEU N N 113.818 0.050 1 327 327 327 LEU H H 6.641 0.005 1 328 327 327 LEU N N 119.601 0.050 1 329 329 329 GLU H H 9.375 0.005 1 330 329 329 GLU N N 131.962 0.050 1 331 330 330 ARG H H 8.586 0.005 1 332 330 330 ARG N N 118.884 0.050 1 333 332 332 ASN H H 7.711 0.005 1 334 332 332 ASN N N 116.608 0.050 1 335 333 333 ALA H H 8.482 0.005 1 336 333 333 ALA N N 124.344 0.050 1 337 334 334 ALA H H 9.151 0.005 1 338 334 334 ALA N N 123.069 0.050 1 339 336 336 MET H H 8.650 0.005 1 340 336 336 MET N N 115.831 0.050 1 341 338 338 VAL H H 8.006 0.005 1 342 338 338 VAL N N 126.963 0.050 1 343 339 339 ASP H H 10.070 0.005 1 344 339 339 ASP N N 131.351 0.050 1 345 340 340 PHE H H 9.568 0.005 1 346 340 340 PHE N N 124.567 0.050 1 347 342 342 ARG H H 7.182 0.005 1 348 342 342 ARG N N 124.631 0.050 1 349 345 345 VAL H H 8.622 0.005 1 350 345 345 VAL N N 127.215 0.050 1 351 351 351 GLY H H 6.793 0.005 1 352 351 351 GLY N N 104.608 0.050 1 353 352 352 HIS H H 7.718 0.005 1 354 352 352 HIS N N 118.318 0.050 1 355 353 353 GLY H H 7.983 0.005 1 356 353 353 GLY N N 114.638 0.050 1 357 356 356 LEU H H 6.860 0.005 1 358 356 356 LEU N N 119.353 0.050 1 359 359 359 GLY H H 6.956 0.005 1 360 359 359 GLY N N 105.898 0.050 1 361 360 360 GLN H H 8.613 0.005 1 362 360 360 GLN N N 118.223 0.050 1 363 361 361 HIS H H 6.934 0.005 1 364 361 361 HIS N N 115.491 0.050 1 365 362 362 LEU H H 6.969 0.005 1 366 362 362 LEU N N 118.931 0.050 1 367 380 380 ASP H H 8.082 0.005 1 368 380 380 ASP N N 116.526 0.050 1 369 381 381 PHE H H 6.535 0.005 1 370 381 381 PHE N N 119.092 0.050 1 371 384 384 ALA H H 8.128 0.005 1 372 384 384 ALA N N 131.673 0.050 1 373 387 387 ALA H H 7.558 0.005 1 374 387 387 ALA N N 123.920 0.050 1 375 388 388 GLN H H 8.432 0.005 1 376 388 388 GLN N N 122.571 0.050 1 377 389 389 ILE H H 8.561 0.005 1 378 389 389 ILE N N 126.752 0.050 1 379 390 390 GLN H H 9.543 0.005 1 380 390 390 GLN N N 129.836 0.050 1 381 391 391 HIS H H 8.892 0.005 1 382 391 391 HIS N N 125.312 0.050 1 383 392 392 LYS H H 8.896 0.005 1 384 392 392 LYS N N 119.616 0.050 1 385 393 393 SER H H 8.900 0.005 1 386 393 393 SER N N 117.752 0.050 1 387 394 394 GLY H H 6.955 0.005 1 388 394 394 GLY N N 110.869 0.050 1 389 395 395 ILE H H 8.355 0.005 1 390 395 395 ILE N N 125.447 0.050 1 391 396 396 VAL H H 6.269 0.005 1 392 396 396 VAL N N 113.485 0.050 1 393 397 397 SER H H 8.590 0.005 1 394 397 397 SER N N 126.223 0.050 1 395 398 398 GLY H H 8.620 0.005 1 396 398 398 GLY N N 102.359 0.050 1 397 399 399 VAL H H 7.010 0.005 1 398 399 399 VAL N N 118.224 0.050 1 399 400 400 GLN H H 8.906 0.005 1 400 400 400 GLN N N 125.941 0.050 1 401 401 401 ALA H H 7.246 0.005 1 402 401 401 ALA N N 117.244 0.050 1 403 409 409 ALA H H 8.569 0.005 1 404 409 409 ALA N N 121.463 0.050 1 405 410 410 THR H H 8.058 0.005 1 406 410 410 THR N N 108.309 0.050 1 407 411 411 THR H H 7.216 0.005 1 408 411 411 THR N N 113.080 0.050 1 409 412 412 LYS H H 8.901 0.005 1 410 412 412 LYS N N 121.048 0.050 1 411 413 413 ALA H H 8.002 0.005 1 412 413 413 ALA N N 125.316 0.050 1 413 414 414 VAL H H 7.962 0.005 1 414 414 414 VAL N N 127.347 0.050 1 stop_ save_