data_19038 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19038 _Entry.Title ; The structure of the complex of cytochrome P450cam and its electron donor putidaredoxin determined by paramagnetic NMR spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-14 _Entry.Accession_date 2013-02-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yoshitaka Hiruma . . . 19038 2 Mathias Hass . A.S. . 19038 3 Marcellus Ubbink . . . 19038 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19038 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID camphor . 19038 'cytochrome P450cam' . 19038 'electron transfer' . 19038 ferredoxin . 19038 heme . 19038 iron-sulphor . 19038 lanthanide . 19038 paramagnetic . 19038 putidaredoxin . 19038 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19038 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 247 19038 '1H chemical shifts' 247 19038 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-10-29 2013-02-14 update BMRB 'update entry citation' 19038 1 . . 2013-08-14 2013-02-14 original author 'original release' 19038 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID NDB 1dz4 . 19038 NDB 1xlp . 19038 PDB 2M56 'BMRB Entry Tracking System' 19038 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19038 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23856620 _Citation.Full_citation . _Citation.Title 'The structure of the cytochrome p450cam-putidaredoxin complex determined by paramagnetic NMR spectroscopy and crystallography.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 425 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4353 _Citation.Page_last 4365 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yoshitaka Hiruma . . . 19038 1 2 Mathias Hass . A.S. . 19038 1 3 Yuki Kikui . . . 19038 1 4 Wei-Min Liu . . . 19038 1 5 Betul Olmez . . . 19038 1 6 Simon Skinner . P. . 19038 1 7 Anneloes Blok . . . 19038 1 8 Alexander Kloosterman . . . 19038 1 9 Hiroyasu Koteishi . . . 19038 1 10 Frank Lohr . . . 19038 1 11 Harald Schwalbe . . . 19038 1 12 Masaki Nojiri . . . 19038 1 13 Marcellus Ubbink . . . 19038 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19038 _Assembly.ID 1 _Assembly.Name 'complex of cytochrome P450cam and its electron donor putidaredoxin' _Assembly.BMRB_code . _Assembly.Number_of_components 11 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Camphor 5-monooxygenase' 1 $entity_1 A . yes native no no . . . 19038 1 2 Putidaredoxin 2 $entity_2 B . yes native no no . . . 19038 1 3 'PROTOPORPHYRIN IX CONTAINING FE' 3 $entity_HEM C . no native no no . . . 19038 1 4 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' 4 $entity_CAM D . no native no no . . . 19038 1 5 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' 4 $entity_CAM E . no native no no . . . 19038 1 6 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' 4 $entity_CAM F . no native no no . . . 19038 1 7 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' 4 $entity_CAM G . no native no no . . . 19038 1 8 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' 4 $entity_CAM H . no native no no . . . 19038 1 9 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' 4 $entity_CAM I . no native no no . . . 19038 1 10 'N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID_1' 4 $entity_CAM J . no native no no . . . 19038 1 11 'FE2/S2 (INORGANIC) CLUSTER' 5 $entity_FES K . no native no no . . . 19038 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 CYS 347 347 SG . 3 . 3 HEM 1 1 FE . . . . . . . . . . 19038 1 2 covalent single . 2 . 2 CYS 45 45 SG . 11 . 5 FES 1 1 FE1 . . . . . . . . . . 19038 1 3 covalent single . 2 . 2 CYS 39 39 SG . 11 . 5 FES 1 1 FE1 . . . . . . . . . . 19038 1 4 covalent single . 2 . 2 CYS 86 86 SG . 11 . 5 FES 1 1 FE2 . . . . . . . . . . 19038 1 5 covalent single . 2 . 2 CYS 48 48 SG . 11 . 5 FES 1 1 FE2 . . . . . . . . . . 19038 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19038 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LAPLPPHVPEHLVFDFDMYN PSNLSAGVQEAWAVLQESNV PDLVWTRCNGGHWIATRGQL IREAYEDYRHFSSECPFIPR EAGEAYDFIPTSMDPPEQRQ FRALANQVVGMPVVDKLENR IQELACSLIESLRPQGQCNF TEDYAEPFPIRIFMLLAGLP EEDIPHLKYLTDQMTRPDGS MTFAEAKEALYDYLIPIIEQ RRQKPGTDAISIVANGQVNG RPITSDEAKRMCGLLLVGGL DTVVNFLSFSMEFLAKSPEH RQELIQRPERIPAACEELLR RFSLVADGRILTSDYEFHGV QLKKGDQILLPQMLSGLDER ENACPMHVDFSRQKVSHTTF GHGSHLCLGQHLARREIIVT LKEWLTRIPDFSIAPGAQIQ HKSGIVSGVQALPLVWDPAT TKAV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 404 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation ; K126C/R130C/C334A, A195C/E199C/C334A, A333C/H337C/C334A ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 45528.285 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P00183 . . . . . . . . . . . . . . . . 19038 1 2 no BMRB 16753 . P450cam . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 19038 1 3 no BMRB 17415 . entity_1 . . . . . 100.00 413 99.75 100.00 0.00e+00 . . . . 19038 1 4 no BMRB 19740 . CYP101 . . . . . 100.00 414 99.50 99.75 0.00e+00 . . . . 19038 1 5 no BMRB 19763 . CYP101 . . . . . 100.00 414 99.50 99.75 0.00e+00 . . . . 19038 1 6 no PDB 1AKD . "Cytochrome P450cam From Pseudomonas Putida, Complexed With 1s-Camphor" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 19038 1 7 no PDB 1C8J . "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96F)" . . . . . 100.00 414 99.26 100.00 0.00e+00 . . . . 19038 1 8 no 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 . . . . 19038 1 9 no PDB 1DZ4 . "Ferric P450cam From Pseudomonas Putida" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 19038 1 10 no PDB 1DZ6 . "Ferrous P450cam From Pseudomonas Putida" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 19038 1 11 no PDB 1DZ8 . "Oxygen Complex Of P450cam From Pseudomonas Putida" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 19038 1 12 no PDB 1DZ9 . "Putative Oxo Complex Of P450cam From Pseudomonas Putida" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 19038 1 13 no 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 . . . . 19038 1 14 no PDB 1GEK . "Structural Characterization Of N-Butyl-Isocyanide Complexes Of Cytochromes P450nor And P450cam" . . . . . 100.00 415 99.75 100.00 0.00e+00 . . . . 19038 1 15 no PDB 1GEM . "Structural Characterization Of N-Butyl-Isocyanide Complexes Of Cytochromes P450nor And P450cam" . . . . . 100.00 415 99.75 100.00 0.00e+00 . . . . 19038 1 16 no 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 . . . . 19038 1 17 no 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 . . . . 19038 1 18 no 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 . . . . 19038 1 19 no 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 . . . . 19038 1 20 no PDB 1J51 . "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FV247LC334A) WITH 1,3,5-Trichlorobenzene" . . . . . 100.00 414 98.76 99.75 0.00e+00 . . . . 19038 1 21 no 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 . . . . 19038 1 22 no 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 . . . . 19038 1 23 no PDB 1MPW . "Molecular Recognition In (+)-a-pinene Oxidation By Cytochrome P450cam" . . . . . 100.00 414 98.76 99.75 0.00e+00 . . . . 19038 1 24 no PDB 1NOO . "Cytochrome P450-Cam Complexed With 5-Exo-Hydroxycamphor" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 25 no PDB 1O76 . "Cyanide Complex Of P450cam From Pseudomonas Putida" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 19038 1 26 no PDB 1P2Y . "Crystal Structure Of Cytochrome P450cam In Complex With (S)- (-)-Nicotine" . . . . . 100.00 420 99.75 100.00 0.00e+00 . . . . 19038 1 27 no 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 . . . . 19038 1 28 no PDB 1PHA . "Inhibitor-Induced Conformational Change In Cytochrome P450- Cam" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 29 no PDB 1PHB . "Inhibitor-Induced Conformational Change In Cytochrome P450- Cam" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 30 no PDB 1PHC . "Crystal Structure Of Substrate-free Pseudomonas Putida Cytochrome P450" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 31 no PDB 1PHD . "Crystal Structures Of Metyrapone-And Phenylimidazole-Inhibited Complexes Of Cytochrome P450-Cam" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 32 no PDB 1PHE . "Crystal Structures Of Metyrapone-And Phenylimidazole-Inhibited Complexes Of Cytochrome P450-Cam" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 33 no PDB 1PHF . "Crystal Structures Of Metyrapone-And Phenylimidazole- Inhibited Complexes Of Cytochrome P450-Cam" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 34 no PDB 1PHG . "Crystal Structures Of Metyrapone-And Phenylimidazole- Inhibited Complexes Of Cytochrome P450-Cam" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 35 no PDB 1QMQ . "Optical Detection Of Cytochrome P450 By Sensitizer-Linked Substrates" . . . . . 100.00 414 99.50 99.75 0.00e+00 . . . . 19038 1 36 no 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 . . . . 19038 1 37 no 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 . . . . 19038 1 38 no PDB 1T85 . "Crystal Structure Of The Ferrous Co-Bound Cytochrome P450cam Mutant (L358pC334A)" . . . . . 100.00 414 99.26 99.50 0.00e+00 . . . . 19038 1 39 no PDB 1T86 . "Crystal Structure Of The Ferrous Cytochrome P450cam Mutant (L358pC334A)" . . . . . 100.00 414 99.26 99.50 0.00e+00 . . . . 19038 1 40 no PDB 1T87 . "Crystal Structure Of The Ferrous Co-Bound Cytochrome P450cam (C334a)" . . . . . 100.00 414 99.50 99.75 0.00e+00 . . . . 19038 1 41 no PDB 1T88 . "Crystal Structure Of The Ferrous Cytochrome P450cam (C334a)" . . . . . 100.00 414 99.50 99.75 0.00e+00 . . . . 19038 1 42 no PDB 1UYU . "Xenon Complex Of Wildtype P450cam From Pseudomonas Putida" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 19038 1 43 no PDB 1YRC . "X-ray Crystal Structure Of Hydrogenated Cytochrome P450cam" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 44 no PDB 1YRD . "X-Ray Crystal Structure Of Perdeuterated Cytochrome P450cam" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 45 no PDB 2A1M . "Crystal Structure Of Ferrous Dioxygen Complex Of Wild-Type Cytochrome P450cam" . . . . . 100.00 415 99.50 99.75 0.00e+00 . . . . 19038 1 46 no PDB 2A1N . "Crystal Structure Of Ferrous Dioxygen Complex Of D251n Cytochrome P450cam" . . . . . 100.00 415 99.26 99.75 0.00e+00 . . . . 19038 1 47 no PDB 2A1O . "Crystal Structure Of Ferrous Dioxygen Complex Of T252a Cytochrome P450cam" . . . . . 100.00 415 99.26 99.50 0.00e+00 . . . . 19038 1 48 no PDB 2CP4 . "Crystal Structure Of The Cytochrome P450-Cam Active Site Mutant Thr252ala" . . . . . 100.00 414 99.50 99.75 0.00e+00 . . . . 19038 1 49 no PDB 2CPP . "High-Resolution Crystal Structure Of Cytochrome P450-Cam" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 50 no PDB 2FE6 . "P450cam From Pseudomonas Putida Reconstituted With Manganic Protoporphyrin Ix" . . . . . 100.00 421 99.75 100.00 0.00e+00 . . . . 19038 1 51 no PDB 2FER . "P450cam From Pseudomonas Putida Reconstituted With Manganic Protoporphyrin Ix" . . . . . 100.00 411 99.75 100.00 0.00e+00 . . . . 19038 1 52 no PDB 2FEU . "P450cam From Pseudomonas Putida Reconstituted With Manganic Protoporphyrin Ix" . . . . . 100.00 411 99.75 100.00 0.00e+00 . . . . 19038 1 53 no PDB 2FRZ . "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FV247LC334A)" . . . . . 100.00 414 98.76 99.75 0.00e+00 . . . . 19038 1 54 no PDB 2GQX . "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FL244AV247LC334A) WITH PENTACHLOROBENZENE" . . . . . 100.00 405 98.51 99.50 0.00e+00 . . . . 19038 1 55 no PDB 2GR6 . "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FL244AV247LC334A)" . . . . . 100.00 405 98.51 99.50 0.00e+00 . . . . 19038 1 56 no PDB 2H7Q . "Cytochrome P450cam Complexed With Imidazole" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 57 no PDB 2H7R . "L244a Mutant Of Cytochrome P450cam Complexed With Imidazole" . . . . . 100.00 414 99.26 99.50 0.00e+00 . . . . 19038 1 58 no PDB 2H7S . "L244a Mutant Of Cytochrome P450cam" . . . . . 100.00 414 99.26 99.50 0.00e+00 . . . . 19038 1 59 no PDB 2L8M . "Reduced And Co-Bound Cytochrome P450cam (Cyp101a1)" . . . . . 100.00 415 99.75 100.00 0.00e+00 . . . . 19038 1 60 no PDB 2LQD . "Reduced And Co-Bound Cytochrome P450cam (Cyp101a1)" . . . . . 100.00 405 99.75 100.00 0.00e+00 . . . . 19038 1 61 no 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 . . . . 19038 1 62 no PDB 2QBL . "Crystal Structure Of Ferric G248t Cytochrome P450cam" . . . . . 100.00 421 99.50 99.75 0.00e+00 . . . . 19038 1 63 no PDB 2QBM . "Crystal Structure Of The P450cam G248t Mutant In The Cyanide Bound State" . . . . . 100.00 421 99.50 99.75 0.00e+00 . . . . 19038 1 64 no PDB 2QBN . "Crystal Structure Of Ferric G248v Cytochrome P450cam" . . . . . 100.00 421 99.50 99.75 0.00e+00 . . . . 19038 1 65 no PDB 2QBO . "Crystal Structure Of The P450cam G248v Mutant In The Cyanide Bound State" . . . . . 100.00 421 99.50 99.75 0.00e+00 . . . . 19038 1 66 no 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 . . . . 19038 1 67 no 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 . . . . 19038 1 68 no PDB 2ZAX . "Crystal Structure Of Ferric Cytochrome P450cam" . . . . . 100.00 415 99.75 100.00 0.00e+00 . . . . 19038 1 69 no PDB 2ZUH . "Crystal Structure Of Camphor-Soaked Ferric Cytochrome P450cam Mutant (D297a)" . . . . . 100.00 415 99.50 99.75 0.00e+00 . . . . 19038 1 70 no PDB 2ZUI . "Crystal Structure Of Camphor-Soaked Ferric Cytochrome P450cam Mutant (D297n)" . . . . . 100.00 415 99.50 100.00 0.00e+00 . . . . 19038 1 71 no PDB 2ZUJ . "Crystal Structure Of Camphor-Soaked Ferric Cytochrome P450cam Mutant(D297l)" . . . . . 100.00 415 99.50 99.75 0.00e+00 . . . . 19038 1 72 no PDB 2ZWT . "Crystal Structure Of Ferric Cytochrome P450cam" . . . . . 100.00 415 99.75 100.00 0.00e+00 . . . . 19038 1 73 no PDB 2ZWU . "Crystal Structure Of Camphor Soaked Ferric Cytochrome P450cam" . . . . . 100.00 415 99.75 100.00 0.00e+00 . . . . 19038 1 74 no PDB 3CP4 . "Crystal Structure Of The Cytochrome P450-Cam Active Site Mutant Thr252ala" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 75 no PDB 3CPP . "Crystal Structure Of The Carbon Monoxy-Substrate-Cytochrome P450-Cam Ternary Complex" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 76 no 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 . . . . 19038 1 77 no PDB 3FWG . "Ferric Camphor Bound Cytochrome P450cam, Arg365leu, Glu366gln, Monoclinic Crystal Form" . . . . . 100.00 405 99.50 99.75 0.00e+00 . . . . 19038 1 78 no 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 . . . . 19038 1 79 no 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 . . . . 19038 1 80 no PDB 3L61 . "Crystal Structure Of Substrate-Free P450cam At 200 Mm [k+]" . . . . . 100.00 414 99.50 99.75 0.00e+00 . . . . 19038 1 81 no PDB 3L62 . "Crystal Structure Of Substrate-Free P450cam At Low [k+]" . . . . . 100.00 414 99.50 99.75 0.00e+00 . . . . 19038 1 82 no PDB 3L63 . "Crystal Structure Of Camphor-Bound P450cam At Low [k+]" . . . . . 100.00 414 99.50 99.75 0.00e+00 . . . . 19038 1 83 no 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 . . . . 19038 1 84 no 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 . . . . 19038 1 85 no 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 . . . . 19038 1 86 no 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 . . . . 19038 1 87 no 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 . . . . 19038 1 88 no 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 . . . . 19038 1 89 no 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 . . . . 19038 1 90 no 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 . . . . 19038 1 91 no 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 . . . . 19038 1 92 no 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 . . . . 19038 1 93 no 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 . . . . 19038 1 94 no 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 . . . . 19038 1 95 no 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 . . . . 19038 1 96 no 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 . . . . 19038 1 97 no PDB 3W9C . "Crystal Structure Of The Electron Transfer Complex Of Cytochrome P450cam With Putidaredoxin" . . . . . 100.00 416 99.01 99.26 0.00e+00 . . . . 19038 1 98 no PDB 3WRH . "Crystal Structure Of P450cam" . . . . . 100.00 421 99.75 100.00 0.00e+00 . . . . 19038 1 99 no PDB 3WRI . "Crystal Structure Of P450cam" . . . . . 100.00 421 99.75 100.00 0.00e+00 . . . . 19038 1 100 no PDB 3WRJ . "Crystal Structure Of P450cam" . . . . . 100.00 421 99.75 100.00 0.00e+00 . . . . 19038 1 101 no PDB 3WRK . "Crystal Structure Of P450cam" . . . . . 100.00 421 99.75 100.00 0.00e+00 . . . . 19038 1 102 no PDB 3WRL . "Crystal Structure Of P450cam" . . . . . 100.00 421 99.75 100.00 0.00e+00 . . . . 19038 1 103 no PDB 3WRM . "Crystal Structure Of P450cam" . . . . . 100.00 421 99.75 100.00 0.00e+00 . . . . 19038 1 104 no PDB 4CP4 . "Crystal Structure Of The Cytochrome P450-Cam Active Site Mutant Thr252ala" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 105 no 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 . . . . 19038 1 106 no PDB 4EK1 . "Crystal Structure Of Electron-Spin Labeled Cytochrome P450cam" . . . . . 100.00 414 98.02 98.27 0.00e+00 . . . . 19038 1 107 no PDB 4G3R . "Crystal Structure Of Nitrosyl Cytochrome P450cam" . . . . . 100.00 414 99.50 99.75 0.00e+00 . . . . 19038 1 108 no PDB 4JWS . "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" . . . . . 100.00 415 98.27 98.51 0.00e+00 . . . . 19038 1 109 no PDB 4JWU . "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" . . . . . 100.00 415 98.27 98.51 0.00e+00 . . . . 19038 1 110 no 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 . . . . 19038 1 111 no 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 . . . . 19038 1 112 no PDB 4L49 . "Structure Of L358a Mutant Of P450cam Bound To Camphor" . . . . . 100.00 415 99.26 99.50 0.00e+00 . . . . 19038 1 113 no PDB 4L4A . "Structure Of L358a/k178g Mutant Of P450cam Bound To Camphor" . . . . . 100.00 415 99.01 99.26 0.00e+00 . . . . 19038 1 114 no PDB 4L4B . "Structure Of L358a/k178g/d182n Mutant Of P450cam Bound To Camphor" . . . . . 100.00 415 98.76 99.26 0.00e+00 . . . . 19038 1 115 no PDB 4L4C . "Structure Of L358p/k178g Mutant Of P450cam Bound To Camphor" . . . . . 100.00 415 99.01 99.26 0.00e+00 . . . . 19038 1 116 no PDB 4L4D . "Structure Of Cyanide And Camphor Bound P450cam Mutant L358a" . . . . . 100.00 415 99.26 99.50 0.00e+00 . . . . 19038 1 117 no PDB 4L4E . "Structure Of Cyanide And Camphor Bound P450cam Mutant L358a/k178g" . . . . . 100.00 415 99.01 99.26 0.00e+00 . . . . 19038 1 118 no PDB 4L4F . "Structure Of Cyanide And Camphor Bound P450cam Mutant L358a/k178g/d182n" . . . . . 100.00 415 98.76 99.26 0.00e+00 . . . . 19038 1 119 no PDB 4L4G . "Structure Of Cyanide And Camphor Bound P450cam Mutant L358p/k178g" . . . . . 100.00 415 99.01 99.26 0.00e+00 . . . . 19038 1 120 no PDB 5CP4 . "Cryogenic Structure Of P450cam" . . . . . 100.00 414 99.75 100.00 0.00e+00 . . . . 19038 1 121 no 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 . . . . 19038 1 122 no PDB 6CP4 . "P450cam D251n Mutant" . . . . . 100.00 414 99.50 100.00 0.00e+00 . . . . 19038 1 123 no 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 . . . . 19038 1 124 no 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 . . . . 19038 1 125 no 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 . . . . 19038 1 126 no DBJ BAN13286 . "cytochrome P-450cam [Pseudomonas putida]" . . . . . 100.00 415 99.75 100.00 0.00e+00 . . . . 19038 1 127 no GB AAA25760 . "cytochrome P-450-cam [Pseudomonas putida]" . . . . . 100.00 415 99.75 100.00 0.00e+00 . . . . 19038 1 128 no REF WP_032492633 . "camphor 5-monooxygenase [Pseudomonas putida]" . . . . . 100.00 415 99.75 100.00 0.00e+00 . . . . 19038 1 129 no REF YP_009083112 . "cytochrome P-450cam [Pseudomonas putida]" . . . . . 100.00 415 99.75 100.00 0.00e+00 . . . . 19038 1 130 no 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 . . . . 19038 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 11 LEU . 19038 1 2 12 ALA . 19038 1 3 13 PRO . 19038 1 4 14 LEU . 19038 1 5 15 PRO . 19038 1 6 16 PRO . 19038 1 7 17 HIS . 19038 1 8 18 VAL . 19038 1 9 19 PRO . 19038 1 10 20 GLU . 19038 1 11 21 HIS . 19038 1 12 22 LEU . 19038 1 13 23 VAL . 19038 1 14 24 PHE . 19038 1 15 25 ASP . 19038 1 16 26 PHE . 19038 1 17 27 ASP . 19038 1 18 28 MET . 19038 1 19 29 TYR . 19038 1 20 30 ASN . 19038 1 21 31 PRO . 19038 1 22 32 SER . 19038 1 23 33 ASN . 19038 1 24 34 LEU . 19038 1 25 35 SER . 19038 1 26 36 ALA . 19038 1 27 37 GLY . 19038 1 28 38 VAL . 19038 1 29 39 GLN . 19038 1 30 40 GLU . 19038 1 31 41 ALA . 19038 1 32 42 TRP . 19038 1 33 43 ALA . 19038 1 34 44 VAL . 19038 1 35 45 LEU . 19038 1 36 46 GLN . 19038 1 37 47 GLU . 19038 1 38 48 SER . 19038 1 39 49 ASN . 19038 1 40 50 VAL . 19038 1 41 51 PRO . 19038 1 42 52 ASP . 19038 1 43 53 LEU . 19038 1 44 54 VAL . 19038 1 45 55 TRP . 19038 1 46 56 THR . 19038 1 47 57 ARG . 19038 1 48 58 CYS . 19038 1 49 59 ASN . 19038 1 50 60 GLY . 19038 1 51 61 GLY . 19038 1 52 62 HIS . 19038 1 53 63 TRP . 19038 1 54 64 ILE . 19038 1 55 65 ALA . 19038 1 56 66 THR . 19038 1 57 67 ARG . 19038 1 58 68 GLY . 19038 1 59 69 GLN . 19038 1 60 70 LEU . 19038 1 61 71 ILE . 19038 1 62 72 ARG . 19038 1 63 73 GLU . 19038 1 64 74 ALA . 19038 1 65 75 TYR . 19038 1 66 76 GLU . 19038 1 67 77 ASP . 19038 1 68 78 TYR . 19038 1 69 79 ARG . 19038 1 70 80 HIS . 19038 1 71 81 PHE . 19038 1 72 82 SER . 19038 1 73 83 SER . 19038 1 74 84 GLU . 19038 1 75 85 CYS . 19038 1 76 86 PRO . 19038 1 77 87 PHE . 19038 1 78 88 ILE . 19038 1 79 89 PRO . 19038 1 80 90 ARG . 19038 1 81 91 GLU . 19038 1 82 92 ALA . 19038 1 83 93 GLY . 19038 1 84 94 GLU . 19038 1 85 95 ALA . 19038 1 86 96 TYR . 19038 1 87 97 ASP . 19038 1 88 98 PHE . 19038 1 89 99 ILE . 19038 1 90 100 PRO . 19038 1 91 101 THR . 19038 1 92 102 SER . 19038 1 93 103 MET . 19038 1 94 104 ASP . 19038 1 95 105 PRO . 19038 1 96 106 PRO . 19038 1 97 107 GLU . 19038 1 98 108 GLN . 19038 1 99 109 ARG . 19038 1 100 110 GLN . 19038 1 101 111 PHE . 19038 1 102 112 ARG . 19038 1 103 113 ALA . 19038 1 104 114 LEU . 19038 1 105 115 ALA . 19038 1 106 116 ASN . 19038 1 107 117 GLN . 19038 1 108 118 VAL . 19038 1 109 119 VAL . 19038 1 110 120 GLY . 19038 1 111 121 MET . 19038 1 112 122 PRO . 19038 1 113 123 VAL . 19038 1 114 124 VAL . 19038 1 115 125 ASP . 19038 1 116 126 LYS . 19038 1 117 127 LEU . 19038 1 118 128 GLU . 19038 1 119 129 ASN . 19038 1 120 130 ARG . 19038 1 121 131 ILE . 19038 1 122 132 GLN . 19038 1 123 133 GLU . 19038 1 124 134 LEU . 19038 1 125 135 ALA . 19038 1 126 136 CYS . 19038 1 127 137 SER . 19038 1 128 138 LEU . 19038 1 129 139 ILE . 19038 1 130 140 GLU . 19038 1 131 141 SER . 19038 1 132 142 LEU . 19038 1 133 143 ARG . 19038 1 134 144 PRO . 19038 1 135 145 GLN . 19038 1 136 146 GLY . 19038 1 137 147 GLN . 19038 1 138 148 CYS . 19038 1 139 149 ASN . 19038 1 140 150 PHE . 19038 1 141 151 THR . 19038 1 142 152 GLU . 19038 1 143 153 ASP . 19038 1 144 154 TYR . 19038 1 145 155 ALA . 19038 1 146 156 GLU . 19038 1 147 157 PRO . 19038 1 148 158 PHE . 19038 1 149 159 PRO . 19038 1 150 160 ILE . 19038 1 151 161 ARG . 19038 1 152 162 ILE . 19038 1 153 163 PHE . 19038 1 154 164 MET . 19038 1 155 165 LEU . 19038 1 156 166 LEU . 19038 1 157 167 ALA . 19038 1 158 168 GLY . 19038 1 159 169 LEU . 19038 1 160 170 PRO . 19038 1 161 171 GLU . 19038 1 162 172 GLU . 19038 1 163 173 ASP . 19038 1 164 174 ILE . 19038 1 165 175 PRO . 19038 1 166 176 HIS . 19038 1 167 177 LEU . 19038 1 168 178 LYS . 19038 1 169 179 TYR . 19038 1 170 180 LEU . 19038 1 171 181 THR . 19038 1 172 182 ASP . 19038 1 173 183 GLN . 19038 1 174 184 MET . 19038 1 175 185 THR . 19038 1 176 186 ARG . 19038 1 177 187 PRO . 19038 1 178 188 ASP . 19038 1 179 189 GLY . 19038 1 180 190 SER . 19038 1 181 191 MET . 19038 1 182 192 THR . 19038 1 183 193 PHE . 19038 1 184 194 ALA . 19038 1 185 195 GLU . 19038 1 186 196 ALA . 19038 1 187 197 LYS . 19038 1 188 198 GLU . 19038 1 189 199 ALA . 19038 1 190 200 LEU . 19038 1 191 201 TYR . 19038 1 192 202 ASP . 19038 1 193 203 TYR . 19038 1 194 204 LEU . 19038 1 195 205 ILE . 19038 1 196 206 PRO . 19038 1 197 207 ILE . 19038 1 198 208 ILE . 19038 1 199 209 GLU . 19038 1 200 210 GLN . 19038 1 201 211 ARG . 19038 1 202 212 ARG . 19038 1 203 213 GLN . 19038 1 204 214 LYS . 19038 1 205 215 PRO . 19038 1 206 216 GLY . 19038 1 207 217 THR . 19038 1 208 218 ASP . 19038 1 209 219 ALA . 19038 1 210 220 ILE . 19038 1 211 221 SER . 19038 1 212 222 ILE . 19038 1 213 223 VAL . 19038 1 214 224 ALA . 19038 1 215 225 ASN . 19038 1 216 226 GLY . 19038 1 217 227 GLN . 19038 1 218 228 VAL . 19038 1 219 229 ASN . 19038 1 220 230 GLY . 19038 1 221 231 ARG . 19038 1 222 232 PRO . 19038 1 223 233 ILE . 19038 1 224 234 THR . 19038 1 225 235 SER . 19038 1 226 236 ASP . 19038 1 227 237 GLU . 19038 1 228 238 ALA . 19038 1 229 239 LYS . 19038 1 230 240 ARG . 19038 1 231 241 MET . 19038 1 232 242 CYS . 19038 1 233 243 GLY . 19038 1 234 244 LEU . 19038 1 235 245 LEU . 19038 1 236 246 LEU . 19038 1 237 247 VAL . 19038 1 238 248 GLY . 19038 1 239 249 GLY . 19038 1 240 250 LEU . 19038 1 241 251 ASP . 19038 1 242 252 THR . 19038 1 243 253 VAL . 19038 1 244 254 VAL . 19038 1 245 255 ASN . 19038 1 246 256 PHE . 19038 1 247 257 LEU . 19038 1 248 258 SER . 19038 1 249 259 PHE . 19038 1 250 260 SER . 19038 1 251 261 MET . 19038 1 252 262 GLU . 19038 1 253 263 PHE . 19038 1 254 264 LEU . 19038 1 255 265 ALA . 19038 1 256 266 LYS . 19038 1 257 267 SER . 19038 1 258 268 PRO . 19038 1 259 269 GLU . 19038 1 260 270 HIS . 19038 1 261 271 ARG . 19038 1 262 272 GLN . 19038 1 263 273 GLU . 19038 1 264 274 LEU . 19038 1 265 275 ILE . 19038 1 266 276 GLN . 19038 1 267 277 ARG . 19038 1 268 278 PRO . 19038 1 269 279 GLU . 19038 1 270 280 ARG . 19038 1 271 281 ILE . 19038 1 272 282 PRO . 19038 1 273 283 ALA . 19038 1 274 284 ALA . 19038 1 275 285 CYS . 19038 1 276 286 GLU . 19038 1 277 287 GLU . 19038 1 278 288 LEU . 19038 1 279 289 LEU . 19038 1 280 290 ARG . 19038 1 281 291 ARG . 19038 1 282 292 PHE . 19038 1 283 293 SER . 19038 1 284 294 LEU . 19038 1 285 295 VAL . 19038 1 286 296 ALA . 19038 1 287 297 ASP . 19038 1 288 298 GLY . 19038 1 289 299 ARG . 19038 1 290 300 ILE . 19038 1 291 301 LEU . 19038 1 292 302 THR . 19038 1 293 303 SER . 19038 1 294 304 ASP . 19038 1 295 305 TYR . 19038 1 296 306 GLU . 19038 1 297 307 PHE . 19038 1 298 308 HIS . 19038 1 299 309 GLY . 19038 1 300 310 VAL . 19038 1 301 311 GLN . 19038 1 302 312 LEU . 19038 1 303 313 LYS . 19038 1 304 314 LYS . 19038 1 305 315 GLY . 19038 1 306 316 ASP . 19038 1 307 317 GLN . 19038 1 308 318 ILE . 19038 1 309 319 LEU . 19038 1 310 320 LEU . 19038 1 311 321 PRO . 19038 1 312 322 GLN . 19038 1 313 323 MET . 19038 1 314 324 LEU . 19038 1 315 325 SER . 19038 1 316 326 GLY . 19038 1 317 327 LEU . 19038 1 318 328 ASP . 19038 1 319 329 GLU . 19038 1 320 330 ARG . 19038 1 321 331 GLU . 19038 1 322 332 ASN . 19038 1 323 333 ALA . 19038 1 324 334 CYS . 19038 1 325 335 PRO . 19038 1 326 336 MET . 19038 1 327 337 HIS . 19038 1 328 338 VAL . 19038 1 329 339 ASP . 19038 1 330 340 PHE . 19038 1 331 341 SER . 19038 1 332 342 ARG . 19038 1 333 343 GLN . 19038 1 334 344 LYS . 19038 1 335 345 VAL . 19038 1 336 346 SER . 19038 1 337 347 HIS . 19038 1 338 348 THR . 19038 1 339 349 THR . 19038 1 340 350 PHE . 19038 1 341 351 GLY . 19038 1 342 352 HIS . 19038 1 343 353 GLY . 19038 1 344 354 SER . 19038 1 345 355 HIS . 19038 1 346 356 LEU . 19038 1 347 357 CYS . 19038 1 348 358 LEU . 19038 1 349 359 GLY . 19038 1 350 360 GLN . 19038 1 351 361 HIS . 19038 1 352 362 LEU . 19038 1 353 363 ALA . 19038 1 354 364 ARG . 19038 1 355 365 ARG . 19038 1 356 366 GLU . 19038 1 357 367 ILE . 19038 1 358 368 ILE . 19038 1 359 369 VAL . 19038 1 360 370 THR . 19038 1 361 371 LEU . 19038 1 362 372 LYS . 19038 1 363 373 GLU . 19038 1 364 374 TRP . 19038 1 365 375 LEU . 19038 1 366 376 THR . 19038 1 367 377 ARG . 19038 1 368 378 ILE . 19038 1 369 379 PRO . 19038 1 370 380 ASP . 19038 1 371 381 PHE . 19038 1 372 382 SER . 19038 1 373 383 ILE . 19038 1 374 384 ALA . 19038 1 375 385 PRO . 19038 1 376 386 GLY . 19038 1 377 387 ALA . 19038 1 378 388 GLN . 19038 1 379 389 ILE . 19038 1 380 390 GLN . 19038 1 381 391 HIS . 19038 1 382 392 LYS . 19038 1 383 393 SER . 19038 1 384 394 GLY . 19038 1 385 395 ILE . 19038 1 386 396 VAL . 19038 1 387 397 SER . 19038 1 388 398 GLY . 19038 1 389 399 VAL . 19038 1 390 400 GLN . 19038 1 391 401 ALA . 19038 1 392 402 LEU . 19038 1 393 403 PRO . 19038 1 394 404 LEU . 19038 1 395 405 VAL . 19038 1 396 406 TRP . 19038 1 397 407 ASP . 19038 1 398 408 PRO . 19038 1 399 409 ALA . 19038 1 400 410 THR . 19038 1 401 411 THR . 19038 1 402 412 LYS . 19038 1 403 413 ALA . 19038 1 404 414 VAL . 19038 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LEU 1 1 19038 1 . ALA 2 2 19038 1 . PRO 3 3 19038 1 . LEU 4 4 19038 1 . PRO 5 5 19038 1 . PRO 6 6 19038 1 . HIS 7 7 19038 1 . VAL 8 8 19038 1 . PRO 9 9 19038 1 . GLU 10 10 19038 1 . HIS 11 11 19038 1 . LEU 12 12 19038 1 . VAL 13 13 19038 1 . PHE 14 14 19038 1 . ASP 15 15 19038 1 . PHE 16 16 19038 1 . ASP 17 17 19038 1 . MET 18 18 19038 1 . TYR 19 19 19038 1 . ASN 20 20 19038 1 . PRO 21 21 19038 1 . SER 22 22 19038 1 . ASN 23 23 19038 1 . LEU 24 24 19038 1 . SER 25 25 19038 1 . ALA 26 26 19038 1 . GLY 27 27 19038 1 . VAL 28 28 19038 1 . GLN 29 29 19038 1 . GLU 30 30 19038 1 . ALA 31 31 19038 1 . TRP 32 32 19038 1 . ALA 33 33 19038 1 . VAL 34 34 19038 1 . LEU 35 35 19038 1 . GLN 36 36 19038 1 . GLU 37 37 19038 1 . SER 38 38 19038 1 . ASN 39 39 19038 1 . VAL 40 40 19038 1 . PRO 41 41 19038 1 . ASP 42 42 19038 1 . LEU 43 43 19038 1 . VAL 44 44 19038 1 . TRP 45 45 19038 1 . THR 46 46 19038 1 . ARG 47 47 19038 1 . CYS 48 48 19038 1 . ASN 49 49 19038 1 . GLY 50 50 19038 1 . GLY 51 51 19038 1 . HIS 52 52 19038 1 . TRP 53 53 19038 1 . ILE 54 54 19038 1 . ALA 55 55 19038 1 . THR 56 56 19038 1 . ARG 57 57 19038 1 . GLY 58 58 19038 1 . GLN 59 59 19038 1 . LEU 60 60 19038 1 . ILE 61 61 19038 1 . ARG 62 62 19038 1 . GLU 63 63 19038 1 . ALA 64 64 19038 1 . TYR 65 65 19038 1 . GLU 66 66 19038 1 . ASP 67 67 19038 1 . TYR 68 68 19038 1 . ARG 69 69 19038 1 . HIS 70 70 19038 1 . PHE 71 71 19038 1 . SER 72 72 19038 1 . SER 73 73 19038 1 . GLU 74 74 19038 1 . CYS 75 75 19038 1 . PRO 76 76 19038 1 . PHE 77 77 19038 1 . ILE 78 78 19038 1 . PRO 79 79 19038 1 . ARG 80 80 19038 1 . GLU 81 81 19038 1 . ALA 82 82 19038 1 . GLY 83 83 19038 1 . GLU 84 84 19038 1 . ALA 85 85 19038 1 . TYR 86 86 19038 1 . ASP 87 87 19038 1 . PHE 88 88 19038 1 . ILE 89 89 19038 1 . PRO 90 90 19038 1 . THR 91 91 19038 1 . SER 92 92 19038 1 . MET 93 93 19038 1 . ASP 94 94 19038 1 . PRO 95 95 19038 1 . PRO 96 96 19038 1 . GLU 97 97 19038 1 . GLN 98 98 19038 1 . ARG 99 99 19038 1 . GLN 100 100 19038 1 . PHE 101 101 19038 1 . ARG 102 102 19038 1 . ALA 103 103 19038 1 . LEU 104 104 19038 1 . ALA 105 105 19038 1 . ASN 106 106 19038 1 . GLN 107 107 19038 1 . VAL 108 108 19038 1 . VAL 109 109 19038 1 . GLY 110 110 19038 1 . MET 111 111 19038 1 . PRO 112 112 19038 1 . VAL 113 113 19038 1 . VAL 114 114 19038 1 . ASP 115 115 19038 1 . LYS 116 116 19038 1 . LEU 117 117 19038 1 . GLU 118 118 19038 1 . ASN 119 119 19038 1 . ARG 120 120 19038 1 . ILE 121 121 19038 1 . GLN 122 122 19038 1 . GLU 123 123 19038 1 . LEU 124 124 19038 1 . ALA 125 125 19038 1 . CYS 126 126 19038 1 . SER 127 127 19038 1 . LEU 128 128 19038 1 . ILE 129 129 19038 1 . GLU 130 130 19038 1 . SER 131 131 19038 1 . LEU 132 132 19038 1 . ARG 133 133 19038 1 . PRO 134 134 19038 1 . GLN 135 135 19038 1 . GLY 136 136 19038 1 . GLN 137 137 19038 1 . CYS 138 138 19038 1 . ASN 139 139 19038 1 . PHE 140 140 19038 1 . THR 141 141 19038 1 . GLU 142 142 19038 1 . ASP 143 143 19038 1 . TYR 144 144 19038 1 . ALA 145 145 19038 1 . GLU 146 146 19038 1 . PRO 147 147 19038 1 . PHE 148 148 19038 1 . PRO 149 149 19038 1 . ILE 150 150 19038 1 . ARG 151 151 19038 1 . ILE 152 152 19038 1 . PHE 153 153 19038 1 . MET 154 154 19038 1 . LEU 155 155 19038 1 . LEU 156 156 19038 1 . ALA 157 157 19038 1 . GLY 158 158 19038 1 . LEU 159 159 19038 1 . PRO 160 160 19038 1 . GLU 161 161 19038 1 . GLU 162 162 19038 1 . ASP 163 163 19038 1 . ILE 164 164 19038 1 . PRO 165 165 19038 1 . HIS 166 166 19038 1 . LEU 167 167 19038 1 . LYS 168 168 19038 1 . TYR 169 169 19038 1 . LEU 170 170 19038 1 . THR 171 171 19038 1 . ASP 172 172 19038 1 . GLN 173 173 19038 1 . MET 174 174 19038 1 . THR 175 175 19038 1 . ARG 176 176 19038 1 . PRO 177 177 19038 1 . ASP 178 178 19038 1 . GLY 179 179 19038 1 . SER 180 180 19038 1 . MET 181 181 19038 1 . THR 182 182 19038 1 . PHE 183 183 19038 1 . ALA 184 184 19038 1 . GLU 185 185 19038 1 . ALA 186 186 19038 1 . LYS 187 187 19038 1 . GLU 188 188 19038 1 . ALA 189 189 19038 1 . LEU 190 190 19038 1 . TYR 191 191 19038 1 . ASP 192 192 19038 1 . TYR 193 193 19038 1 . LEU 194 194 19038 1 . ILE 195 195 19038 1 . PRO 196 196 19038 1 . ILE 197 197 19038 1 . ILE 198 198 19038 1 . GLU 199 199 19038 1 . GLN 200 200 19038 1 . ARG 201 201 19038 1 . ARG 202 202 19038 1 . GLN 203 203 19038 1 . LYS 204 204 19038 1 . PRO 205 205 19038 1 . GLY 206 206 19038 1 . THR 207 207 19038 1 . ASP 208 208 19038 1 . ALA 209 209 19038 1 . ILE 210 210 19038 1 . SER 211 211 19038 1 . ILE 212 212 19038 1 . VAL 213 213 19038 1 . ALA 214 214 19038 1 . ASN 215 215 19038 1 . GLY 216 216 19038 1 . GLN 217 217 19038 1 . VAL 218 218 19038 1 . ASN 219 219 19038 1 . GLY 220 220 19038 1 . ARG 221 221 19038 1 . PRO 222 222 19038 1 . ILE 223 223 19038 1 . THR 224 224 19038 1 . SER 225 225 19038 1 . ASP 226 226 19038 1 . GLU 227 227 19038 1 . ALA 228 228 19038 1 . LYS 229 229 19038 1 . ARG 230 230 19038 1 . MET 231 231 19038 1 . CYS 232 232 19038 1 . GLY 233 233 19038 1 . LEU 234 234 19038 1 . LEU 235 235 19038 1 . LEU 236 236 19038 1 . VAL 237 237 19038 1 . GLY 238 238 19038 1 . GLY 239 239 19038 1 . LEU 240 240 19038 1 . ASP 241 241 19038 1 . THR 242 242 19038 1 . VAL 243 243 19038 1 . VAL 244 244 19038 1 . ASN 245 245 19038 1 . PHE 246 246 19038 1 . LEU 247 247 19038 1 . SER 248 248 19038 1 . PHE 249 249 19038 1 . SER 250 250 19038 1 . MET 251 251 19038 1 . GLU 252 252 19038 1 . PHE 253 253 19038 1 . LEU 254 254 19038 1 . ALA 255 255 19038 1 . LYS 256 256 19038 1 . SER 257 257 19038 1 . PRO 258 258 19038 1 . GLU 259 259 19038 1 . HIS 260 260 19038 1 . ARG 261 261 19038 1 . GLN 262 262 19038 1 . GLU 263 263 19038 1 . LEU 264 264 19038 1 . ILE 265 265 19038 1 . GLN 266 266 19038 1 . ARG 267 267 19038 1 . PRO 268 268 19038 1 . GLU 269 269 19038 1 . ARG 270 270 19038 1 . ILE 271 271 19038 1 . PRO 272 272 19038 1 . ALA 273 273 19038 1 . ALA 274 274 19038 1 . CYS 275 275 19038 1 . GLU 276 276 19038 1 . GLU 277 277 19038 1 . LEU 278 278 19038 1 . LEU 279 279 19038 1 . ARG 280 280 19038 1 . ARG 281 281 19038 1 . PHE 282 282 19038 1 . SER 283 283 19038 1 . LEU 284 284 19038 1 . VAL 285 285 19038 1 . ALA 286 286 19038 1 . ASP 287 287 19038 1 . GLY 288 288 19038 1 . ARG 289 289 19038 1 . ILE 290 290 19038 1 . LEU 291 291 19038 1 . THR 292 292 19038 1 . SER 293 293 19038 1 . ASP 294 294 19038 1 . TYR 295 295 19038 1 . GLU 296 296 19038 1 . PHE 297 297 19038 1 . HIS 298 298 19038 1 . GLY 299 299 19038 1 . VAL 300 300 19038 1 . GLN 301 301 19038 1 . LEU 302 302 19038 1 . LYS 303 303 19038 1 . LYS 304 304 19038 1 . GLY 305 305 19038 1 . ASP 306 306 19038 1 . GLN 307 307 19038 1 . ILE 308 308 19038 1 . LEU 309 309 19038 1 . LEU 310 310 19038 1 . PRO 311 311 19038 1 . GLN 312 312 19038 1 . MET 313 313 19038 1 . LEU 314 314 19038 1 . SER 315 315 19038 1 . GLY 316 316 19038 1 . LEU 317 317 19038 1 . ASP 318 318 19038 1 . GLU 319 319 19038 1 . ARG 320 320 19038 1 . GLU 321 321 19038 1 . ASN 322 322 19038 1 . ALA 323 323 19038 1 . CYS 324 324 19038 1 . PRO 325 325 19038 1 . MET 326 326 19038 1 . HIS 327 327 19038 1 . VAL 328 328 19038 1 . ASP 329 329 19038 1 . PHE 330 330 19038 1 . SER 331 331 19038 1 . ARG 332 332 19038 1 . GLN 333 333 19038 1 . LYS 334 334 19038 1 . VAL 335 335 19038 1 . SER 336 336 19038 1 . HIS 337 337 19038 1 . THR 338 338 19038 1 . THR 339 339 19038 1 . PHE 340 340 19038 1 . GLY 341 341 19038 1 . HIS 342 342 19038 1 . GLY 343 343 19038 1 . SER 344 344 19038 1 . HIS 345 345 19038 1 . LEU 346 346 19038 1 . CYS 347 347 19038 1 . LEU 348 348 19038 1 . GLY 349 349 19038 1 . GLN 350 350 19038 1 . HIS 351 351 19038 1 . LEU 352 352 19038 1 . ALA 353 353 19038 1 . ARG 354 354 19038 1 . ARG 355 355 19038 1 . GLU 356 356 19038 1 . ILE 357 357 19038 1 . ILE 358 358 19038 1 . VAL 359 359 19038 1 . THR 360 360 19038 1 . LEU 361 361 19038 1 . LYS 362 362 19038 1 . GLU 363 363 19038 1 . TRP 364 364 19038 1 . LEU 365 365 19038 1 . THR 366 366 19038 1 . ARG 367 367 19038 1 . ILE 368 368 19038 1 . PRO 369 369 19038 1 . ASP 370 370 19038 1 . PHE 371 371 19038 1 . SER 372 372 19038 1 . ILE 373 373 19038 1 . ALA 374 374 19038 1 . PRO 375 375 19038 1 . GLY 376 376 19038 1 . ALA 377 377 19038 1 . GLN 378 378 19038 1 . ILE 379 379 19038 1 . GLN 380 380 19038 1 . HIS 381 381 19038 1 . LYS 382 382 19038 1 . SER 383 383 19038 1 . GLY 384 384 19038 1 . ILE 385 385 19038 1 . VAL 386 386 19038 1 . SER 387 387 19038 1 . GLY 388 388 19038 1 . VAL 389 389 19038 1 . GLN 390 390 19038 1 . ALA 391 391 19038 1 . LEU 392 392 19038 1 . PRO 393 393 19038 1 . LEU 394 394 19038 1 . VAL 395 395 19038 1 . TRP 396 396 19038 1 . ASP 397 397 19038 1 . PRO 398 398 19038 1 . ALA 399 399 19038 1 . THR 400 400 19038 1 . THR 401 401 19038 1 . LYS 402 402 19038 1 . ALA 403 403 19038 1 . VAL 404 404 19038 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 19038 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SKVVYVSHDGTRRELDVADG VSLMQAAVSNGIYDIVGDCG GSASCATCHVYVNEAFTDKV PAANEREIGMLESVTAELKP NSRLCCQIIMTPELDGIVVD VPDRQW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation V6C/R12C/C73S/C85S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11412.917 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P00259 . . . . . . . . . . . . . . . . 19038 2 2 no BMRB 1551 . "P450 reductase" . . . . . 100.00 106 98.11 99.06 1.38e-69 . . . . 19038 2 3 no BMRB 16753 . Pdx . . . . . 100.00 106 98.11 99.06 1.38e-69 . . . . 19038 2 4 no BMRB 2278 . putidaredoxin . . . . . 100.00 106 98.11 99.06 1.38e-69 . . . . 19038 2 5 no BMRB 4149 . Pdx-protein . . . . . 100.00 106 98.11 98.11 1.05e-68 . . . . 19038 2 6 no BMRB 4154 . Pdxo . . . . . 100.00 106 99.06 99.06 5.35e-70 . . . . 19038 2 7 no PDB 1GPX . "C85s Gapdx, Nmr, 20 Structures" . . . . . 100.00 106 98.11 98.11 1.05e-68 . . . . 19038 2 8 no 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 5.84e-70 . . . . 19038 2 9 no 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 5.78e-71 . . . . 19038 2 10 no PDB 1PDX . Putidaredoxin . . . . . 100.00 106 99.06 99.06 5.35e-70 . . . . 19038 2 11 no 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 1.38e-69 . . . . 19038 2 12 no PDB 1R7S . "Putidaredoxin (Fe2s2 Ferredoxin), C73g Mutant" . . . . . 100.00 106 99.06 99.06 3.17e-70 . . . . 19038 2 13 no PDB 1XLN . "Crystal Structure Of Oxidized C73sC85S PUTIDAREDOXIN, A [2fe-2s] Ferredoxin From Pseudomonas Putida" . . . . . 100.00 106 99.06 99.06 5.84e-70 . . . . 19038 2 14 no PDB 1XLO . "Structure Of Reduced C73s/c85s Putidaredoxin, A [2fe-2s] Ferredoxin From Pseudomonas Putida" . . . . . 100.00 106 99.06 99.06 5.84e-70 . . . . 19038 2 15 no PDB 1XLP . "Structure Of Oxidized C73s Putidaredoxin From Pseudomonas Putida" . . . . . 100.00 106 100.00 100.00 5.78e-71 . . . . 19038 2 16 no PDB 1XLQ . "Crystal Structure Of Reduced C73s Putidaredoxin From Pseudomonas Putida" . . . . . 100.00 106 100.00 100.00 5.78e-71 . . . . 19038 2 17 no PDB 1YJI . "Rdc-Refined Solution Nmr Structure Of Reduced Putidaredoxin" . . . . . 100.00 106 99.06 99.06 5.35e-70 . . . . 19038 2 18 no PDB 1YJJ . "Rdc-Refined Solution Nmr Structure Of Oxidized Putidaredoxin" . . . . . 100.00 106 99.06 99.06 5.35e-70 . . . . 19038 2 19 no 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 5.78e-71 . . . . 19038 2 20 no PDB 3LB8 . "Crystal Structure Of The Covalent Putidaredoxin Reductase- Putidaredoxin Complex" . . . . . 100.00 106 99.06 99.06 5.84e-70 . . . . 19038 2 21 no PDB 3W9C . "Crystal Structure Of The Electron Transfer Complex Of Cytochrome P450cam With Putidaredoxin" . . . . . 100.00 108 100.00 100.00 5.45e-71 . . . . 19038 2 22 no PDB 4JWS . "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" . . . . . 100.00 112 99.06 99.06 5.98e-70 . . . . 19038 2 23 no PDB 4JWU . "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" . . . . . 100.00 113 99.06 99.06 1.94e-69 . . . . 19038 2 24 no PDB 4JX1 . "Crystal Structure Of Reduced Cytochrome P450cam-putidaredoxin Complex Bound To Camphor And 5-exo-hydroxycamphor" . . . . . 100.00 113 99.06 99.06 1.94e-69 . . . . 19038 2 25 no DBJ BAA00414 . "putidaredoxin [Pseudomonas putida]" . . . . . 100.00 107 99.06 99.06 5.40e-70 . . . . 19038 2 26 no DBJ BAN13288 . "putidaredoxin [Pseudomonas putida]" . . . . . 100.00 107 99.06 99.06 5.40e-70 . . . . 19038 2 27 no GB AAA25759 . "putidaredoxin [Pseudomonas putida]" . . . . . 100.00 107 99.06 99.06 5.40e-70 . . . . 19038 2 28 no REF WP_032492635 . "putidaredoxin [Pseudomonas putida]" . . . . . 100.00 107 99.06 99.06 5.40e-70 . . . . 19038 2 29 no REF YP_009083114 . "putidaredoxin [Pseudomonas putida]" . . . . . 100.00 107 99.06 99.06 5.40e-70 . . . . 19038 2 30 no SP P00259 . "RecName: Full=Putidaredoxin; Short=PDX [Pseudomonas putida]" . . . . . 100.00 107 99.06 99.06 5.40e-70 . . . . 19038 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 19038 2 2 . LYS . 19038 2 3 . VAL . 19038 2 4 . VAL . 19038 2 5 . TYR . 19038 2 6 . VAL . 19038 2 7 . SER . 19038 2 8 . HIS . 19038 2 9 . ASP . 19038 2 10 . GLY . 19038 2 11 . THR . 19038 2 12 . ARG . 19038 2 13 . ARG . 19038 2 14 . GLU . 19038 2 15 . LEU . 19038 2 16 . ASP . 19038 2 17 . VAL . 19038 2 18 . ALA . 19038 2 19 . ASP . 19038 2 20 . GLY . 19038 2 21 . VAL . 19038 2 22 . SER . 19038 2 23 . LEU . 19038 2 24 . MET . 19038 2 25 . GLN . 19038 2 26 . ALA . 19038 2 27 . ALA . 19038 2 28 . VAL . 19038 2 29 . SER . 19038 2 30 . ASN . 19038 2 31 . GLY . 19038 2 32 . ILE . 19038 2 33 . TYR . 19038 2 34 . ASP . 19038 2 35 . ILE . 19038 2 36 . VAL . 19038 2 37 . GLY . 19038 2 38 . ASP . 19038 2 39 . CYS . 19038 2 40 . GLY . 19038 2 41 . GLY . 19038 2 42 . SER . 19038 2 43 . ALA . 19038 2 44 . SER . 19038 2 45 . CYS . 19038 2 46 . ALA . 19038 2 47 . THR . 19038 2 48 . CYS . 19038 2 49 . HIS . 19038 2 50 . VAL . 19038 2 51 . TYR . 19038 2 52 . VAL . 19038 2 53 . ASN . 19038 2 54 . GLU . 19038 2 55 . ALA . 19038 2 56 . PHE . 19038 2 57 . THR . 19038 2 58 . ASP . 19038 2 59 . LYS . 19038 2 60 . VAL . 19038 2 61 . PRO . 19038 2 62 . ALA . 19038 2 63 . ALA . 19038 2 64 . ASN . 19038 2 65 . GLU . 19038 2 66 . ARG . 19038 2 67 . GLU . 19038 2 68 . ILE . 19038 2 69 . GLY . 19038 2 70 . MET . 19038 2 71 . LEU . 19038 2 72 . GLU . 19038 2 73 . SER . 19038 2 74 . VAL . 19038 2 75 . THR . 19038 2 76 . ALA . 19038 2 77 . GLU . 19038 2 78 . LEU . 19038 2 79 . LYS . 19038 2 80 . PRO . 19038 2 81 . ASN . 19038 2 82 . SER . 19038 2 83 . ARG . 19038 2 84 . LEU . 19038 2 85 . CYS . 19038 2 86 . CYS . 19038 2 87 . GLN . 19038 2 88 . ILE . 19038 2 89 . ILE . 19038 2 90 . MET . 19038 2 91 . THR . 19038 2 92 . PRO . 19038 2 93 . GLU . 19038 2 94 . LEU . 19038 2 95 . ASP . 19038 2 96 . GLY . 19038 2 97 . ILE . 19038 2 98 . VAL . 19038 2 99 . VAL . 19038 2 100 . ASP . 19038 2 101 . VAL . 19038 2 102 . PRO . 19038 2 103 . ASP . 19038 2 104 . ARG . 19038 2 105 . GLN . 19038 2 106 . TRP . 19038 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 19038 2 . LYS 2 2 19038 2 . VAL 3 3 19038 2 . VAL 4 4 19038 2 . TYR 5 5 19038 2 . VAL 6 6 19038 2 . SER 7 7 19038 2 . HIS 8 8 19038 2 . ASP 9 9 19038 2 . GLY 10 10 19038 2 . THR 11 11 19038 2 . ARG 12 12 19038 2 . ARG 13 13 19038 2 . GLU 14 14 19038 2 . LEU 15 15 19038 2 . ASP 16 16 19038 2 . VAL 17 17 19038 2 . ALA 18 18 19038 2 . ASP 19 19 19038 2 . GLY 20 20 19038 2 . VAL 21 21 19038 2 . SER 22 22 19038 2 . LEU 23 23 19038 2 . MET 24 24 19038 2 . GLN 25 25 19038 2 . ALA 26 26 19038 2 . ALA 27 27 19038 2 . VAL 28 28 19038 2 . SER 29 29 19038 2 . ASN 30 30 19038 2 . GLY 31 31 19038 2 . ILE 32 32 19038 2 . TYR 33 33 19038 2 . ASP 34 34 19038 2 . ILE 35 35 19038 2 . VAL 36 36 19038 2 . GLY 37 37 19038 2 . ASP 38 38 19038 2 . CYS 39 39 19038 2 . GLY 40 40 19038 2 . GLY 41 41 19038 2 . SER 42 42 19038 2 . ALA 43 43 19038 2 . SER 44 44 19038 2 . CYS 45 45 19038 2 . ALA 46 46 19038 2 . THR 47 47 19038 2 . CYS 48 48 19038 2 . HIS 49 49 19038 2 . VAL 50 50 19038 2 . TYR 51 51 19038 2 . VAL 52 52 19038 2 . ASN 53 53 19038 2 . GLU 54 54 19038 2 . ALA 55 55 19038 2 . PHE 56 56 19038 2 . THR 57 57 19038 2 . ASP 58 58 19038 2 . LYS 59 59 19038 2 . VAL 60 60 19038 2 . PRO 61 61 19038 2 . ALA 62 62 19038 2 . ALA 63 63 19038 2 . ASN 64 64 19038 2 . GLU 65 65 19038 2 . ARG 66 66 19038 2 . GLU 67 67 19038 2 . ILE 68 68 19038 2 . GLY 69 69 19038 2 . MET 70 70 19038 2 . LEU 71 71 19038 2 . GLU 72 72 19038 2 . SER 73 73 19038 2 . VAL 74 74 19038 2 . THR 75 75 19038 2 . ALA 76 76 19038 2 . GLU 77 77 19038 2 . LEU 78 78 19038 2 . LYS 79 79 19038 2 . PRO 80 80 19038 2 . ASN 81 81 19038 2 . SER 82 82 19038 2 . ARG 83 83 19038 2 . LEU 84 84 19038 2 . CYS 85 85 19038 2 . CYS 86 86 19038 2 . GLN 87 87 19038 2 . ILE 88 88 19038 2 . ILE 89 89 19038 2 . MET 90 90 19038 2 . THR 91 91 19038 2 . PRO 92 92 19038 2 . GLU 93 93 19038 2 . LEU 94 94 19038 2 . ASP 95 95 19038 2 . GLY 96 96 19038 2 . ILE 97 97 19038 2 . VAL 98 98 19038 2 . VAL 99 99 19038 2 . ASP 100 100 19038 2 . VAL 101 101 19038 2 . PRO 102 102 19038 2 . ASP 103 103 19038 2 . ARG 104 104 19038 2 . GLN 105 105 19038 2 . TRP 106 106 19038 2 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 19038 _Entity.ID 3 _Entity.BMRB_code HEM _Entity.Name entity_HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 19038 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 19038 3 HEM 'Three letter code' 19038 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEM $chem_comp_HEM 19038 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 HEM C1A 19038 3 2 1 HEM C1B 19038 3 3 1 HEM C1C 19038 3 4 1 HEM C1D 19038 3 5 1 HEM C2A 19038 3 6 1 HEM C2B 19038 3 7 1 HEM C2C 19038 3 8 1 HEM C2D 19038 3 9 1 HEM C3A 19038 3 10 1 HEM C3B 19038 3 11 1 HEM C3C 19038 3 12 1 HEM C3D 19038 3 13 1 HEM C4A 19038 3 14 1 HEM C4B 19038 3 15 1 HEM C4C 19038 3 16 1 HEM C4D 19038 3 17 1 HEM CAA 19038 3 18 1 HEM CAB 19038 3 19 1 HEM CAC 19038 3 20 1 HEM CAD 19038 3 21 1 HEM CBA 19038 3 22 1 HEM CBB 19038 3 23 1 HEM CBC 19038 3 24 1 HEM CBD 19038 3 25 1 HEM CGA 19038 3 26 1 HEM CGD 19038 3 27 1 HEM CHA 19038 3 28 1 HEM CHB 19038 3 29 1 HEM CHC 19038 3 30 1 HEM CHD 19038 3 31 1 HEM CMA 19038 3 32 1 HEM CMB 19038 3 33 1 HEM CMC 19038 3 34 1 HEM CMD 19038 3 35 1 HEM FE 19038 3 36 1 HEM H2A 19038 3 37 1 HEM H2D 19038 3 38 1 HEM HAA 19038 3 39 1 HEM HAAA 19038 3 40 1 HEM HAB 19038 3 41 1 HEM HAC 19038 3 42 1 HEM HAD 19038 3 43 1 HEM HADA 19038 3 44 1 HEM HBA 19038 3 45 1 HEM HBAA 19038 3 46 1 HEM HBB 19038 3 47 1 HEM HBBA 19038 3 48 1 HEM HBC 19038 3 49 1 HEM HBCA 19038 3 50 1 HEM HBD 19038 3 51 1 HEM HBDA 19038 3 52 1 HEM HHA 19038 3 53 1 HEM HHB 19038 3 54 1 HEM HHC 19038 3 55 1 HEM HHD 19038 3 56 1 HEM HMA 19038 3 57 1 HEM HMAA 19038 3 58 1 HEM HMAB 19038 3 59 1 HEM HMB 19038 3 60 1 HEM HMBA 19038 3 61 1 HEM HMBB 19038 3 62 1 HEM HMC 19038 3 63 1 HEM HMCA 19038 3 64 1 HEM HMCB 19038 3 65 1 HEM HMD 19038 3 66 1 HEM HMDA 19038 3 67 1 HEM HMDB 19038 3 68 1 HEM NA 19038 3 69 1 HEM NB 19038 3 70 1 HEM NC 19038 3 71 1 HEM ND 19038 3 72 1 HEM O1A 19038 3 73 1 HEM O1D 19038 3 74 1 HEM O2A 19038 3 75 1 HEM O2D 19038 3 stop_ save_ save_entity_CAM _Entity.Sf_category entity _Entity.Sf_framecode entity_CAM _Entity.Entry_ID 19038 _Entity.ID 4 _Entity.BMRB_code CAM _Entity.Name entity_CAM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CAM _Entity.Nonpolymer_comp_label $chem_comp_CAM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 152.233 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CAMPHOR BMRB 19038 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID CAMPHOR BMRB 19038 4 CAM 'Three letter code' 19038 4 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CAM $chem_comp_CAM 19038 4 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CAM C1 19038 4 2 1 CAM C10 19038 4 3 1 CAM C2 19038 4 4 1 CAM C3 19038 4 5 1 CAM C4 19038 4 6 1 CAM C5 19038 4 7 1 CAM C6 19038 4 8 1 CAM C7 19038 4 9 1 CAM C8 19038 4 10 1 CAM C9 19038 4 11 1 CAM H101 19038 4 12 1 CAM H102 19038 4 13 1 CAM H103 19038 4 14 1 CAM H31 19038 4 15 1 CAM H32 19038 4 16 1 CAM H4 19038 4 17 1 CAM H51 19038 4 18 1 CAM H52 19038 4 19 1 CAM H61 19038 4 20 1 CAM H62 19038 4 21 1 CAM H81 19038 4 22 1 CAM H82 19038 4 23 1 CAM H83 19038 4 24 1 CAM H91 19038 4 25 1 CAM H92 19038 4 26 1 CAM H93 19038 4 27 1 CAM O 19038 4 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 19038 _Entity.ID 5 _Entity.BMRB_code FES _Entity.Name entity_FES _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID FES _Entity.Nonpolymer_comp_label $chem_comp_FES _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 5 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 175.820 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'FE2/S2 (INORGANIC) CLUSTER' BMRB 19038 5 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FE2/S2 (INORGANIC) CLUSTER' BMRB 19038 5 FES 'Three letter code' 19038 5 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 FES $chem_comp_FES 19038 5 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 FES FE1 19038 5 2 1 FES FE2 19038 5 3 1 FES S1 19038 5 4 1 FES S2 19038 5 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19038 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 303 organism . 'Pseudomonas putida' 'Pseudomonas putida' . . Bacteria . Pseudomonas putida . . . . . . . . . . . . . . . . . . . . . 19038 1 2 2 $entity_2 . 303 organism . 'Pseudomonas putida' 'Pseudomonas putida' . . Bacteria . Pseudomonas putida . . . . . . . . . . . . . . . . . . . . . 19038 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19038 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3 pLysS' . . . . . . . . . . . . . . . pET28a . . . ; Xho1/Nco1 restriction sites, Kanamycin resistance ; . . 19038 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3 pLysS' . . . . . . . . . . . . . . . pET28a . . . ; Xho1/Nco1 restriction sites, Kanamycin resistance ; . . 19038 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 19038 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 19038 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 19038 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 19038 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 19038 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 19038 HEM InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 19038 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 19038 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 19038 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 19038 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 19038 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 19038 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 19038 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 19038 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 19038 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 19038 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 19038 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 19038 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 19038 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 19038 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 19038 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 19038 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 19038 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 19038 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 19038 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 19038 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 19038 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 19038 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 19038 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 19038 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 19038 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 19038 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 19038 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 19038 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 19038 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 19038 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 19038 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 19038 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 19038 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 19038 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 19038 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 19038 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 19038 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 19038 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 19038 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 19038 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 19038 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 19038 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 19038 HEM NB NB NB NB . N . . N 0 . . . 1 yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 19038 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 19038 HEM ND ND ND ND . N . . N 0 . . . 1 yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 19038 HEM FE FE FE FE . FE . . S 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 19038 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 19038 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 19038 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 19038 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 19038 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 19038 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 19038 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 19038 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 19038 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 19038 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 19038 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 19038 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 19038 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 19038 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 19038 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 19038 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 19038 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 19038 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 19038 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 19038 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 19038 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 19038 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 19038 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 19038 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 19038 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 19038 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 19038 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 19038 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 19038 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 19038 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 19038 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 19038 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 19038 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A yes N 1 . 19038 HEM 2 . DOUB CHA C4D yes N 2 . 19038 HEM 3 . SING CHA HHA no N 3 . 19038 HEM 4 . SING CHB C4A yes N 4 . 19038 HEM 5 . DOUB CHB C1B yes N 5 . 19038 HEM 6 . SING CHB HHB no N 6 . 19038 HEM 7 . SING CHC C4B yes N 7 . 19038 HEM 8 . DOUB CHC C1C yes N 8 . 19038 HEM 9 . SING CHC HHC no N 9 . 19038 HEM 10 . DOUB CHD C4C yes N 10 . 19038 HEM 11 . SING CHD C1D yes N 11 . 19038 HEM 12 . SING CHD HHD no N 12 . 19038 HEM 13 . DOUB C1A C2A yes N 13 . 19038 HEM 14 . SING C1A NA yes N 14 . 19038 HEM 15 . SING C2A C3A yes N 15 . 19038 HEM 16 . SING C2A CAA no N 16 . 19038 HEM 17 . DOUB C3A C4A yes N 17 . 19038 HEM 18 . SING C3A CMA no N 18 . 19038 HEM 19 . SING C4A NA yes N 19 . 19038 HEM 20 . SING CMA HMA no N 20 . 19038 HEM 21 . SING CMA HMAA no N 21 . 19038 HEM 22 . SING CMA HMAB no N 22 . 19038 HEM 23 . SING CAA CBA no N 23 . 19038 HEM 24 . SING CAA HAA no N 24 . 19038 HEM 25 . SING CAA HAAA no N 25 . 19038 HEM 26 . SING CBA CGA no N 26 . 19038 HEM 27 . SING CBA HBA no N 27 . 19038 HEM 28 . SING CBA HBAA no N 28 . 19038 HEM 29 . DOUB CGA O1A no N 29 . 19038 HEM 30 . SING CGA O2A no N 30 . 19038 HEM 31 . SING C1B C2B no N 31 . 19038 HEM 32 . SING C1B NB yes N 32 . 19038 HEM 33 . DOUB C2B C3B yes N 33 . 19038 HEM 34 . SING C2B CMB yes N 34 . 19038 HEM 35 . SING C3B C4B no N 35 . 19038 HEM 36 . SING C3B CAB yes N 36 . 19038 HEM 37 . DOUB C4B NB no N 37 . 19038 HEM 38 . SING CMB HMB yes N 38 . 19038 HEM 39 . SING CMB HMBA no N 39 . 19038 HEM 40 . SING CMB HMBB no N 40 . 19038 HEM 41 . DOUB CAB CBB no N 41 . 19038 HEM 42 . SING CAB HAB no N 42 . 19038 HEM 43 . SING CBB HBB no N 43 . 19038 HEM 44 . SING CBB HBBA no N 44 . 19038 HEM 45 . SING C1C C2C no N 45 . 19038 HEM 46 . SING C1C NC yes N 46 . 19038 HEM 47 . DOUB C2C C3C yes N 47 . 19038 HEM 48 . SING C2C CMC yes N 48 . 19038 HEM 49 . SING C3C C4C no N 49 . 19038 HEM 50 . SING C3C CAC yes N 50 . 19038 HEM 51 . SING C4C NC no N 51 . 19038 HEM 52 . SING CMC HMC yes N 52 . 19038 HEM 53 . SING CMC HMCA no N 53 . 19038 HEM 54 . SING CMC HMCB no N 54 . 19038 HEM 55 . DOUB CAC CBC no N 55 . 19038 HEM 56 . SING CAC HAC no N 56 . 19038 HEM 57 . SING CBC HBC no N 57 . 19038 HEM 58 . SING CBC HBCA no N 58 . 19038 HEM 59 . SING C1D C2D no N 59 . 19038 HEM 60 . DOUB C1D ND yes N 60 . 19038 HEM 61 . DOUB C2D C3D yes N 61 . 19038 HEM 62 . SING C2D CMD yes N 62 . 19038 HEM 63 . SING C3D C4D no N 63 . 19038 HEM 64 . SING C3D CAD yes N 64 . 19038 HEM 65 . SING C4D ND no N 65 . 19038 HEM 66 . SING CMD HMD yes N 66 . 19038 HEM 67 . SING CMD HMDA no N 67 . 19038 HEM 68 . SING CMD HMDB no N 68 . 19038 HEM 69 . SING CAD CBD no N 69 . 19038 HEM 70 . SING CAD HAD no N 70 . 19038 HEM 71 . SING CAD HADA no N 71 . 19038 HEM 72 . SING CBD CGD no N 72 . 19038 HEM 73 . SING CBD HBD no N 73 . 19038 HEM 74 . SING CBD HBDA no N 74 . 19038 HEM 75 . DOUB CGD O1D no N 75 . 19038 HEM 76 . SING CGD O2D no N 76 . 19038 HEM 77 . SING O2A H2A no N 77 . 19038 HEM 78 . SING O2D H2D no N 78 . 19038 HEM 79 . SING FE NA no N 79 . 19038 HEM 80 . SING FE NB no N 80 . 19038 HEM 81 . SING FE NC no N 81 . 19038 HEM 82 . SING FE ND no N 82 . 19038 HEM stop_ save_ save_chem_comp_CAM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CAM _Chem_comp.Entry_ID 19038 _Chem_comp.ID CAM _Chem_comp.Provenance PDB _Chem_comp.Name CAMPHOR _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CAM _Chem_comp.PDB_code CAM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CAM _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 O' _Chem_comp.Formula_weight 152.233 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6CP4 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1(C2CCC1(C(=O)C2)C)C SMILES 'OpenEye OEToolkits' 1.5.0 19038 CAM CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 SMILES_CANONICAL CACTVS 3.341 19038 CAM CC1(C)[CH]2CC[C]1(C)C(=O)C2 SMILES CACTVS 3.341 19038 CAM CC1([C@@H]2CC[C@]1(C(=O)C2)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19038 CAM DSSYKIVIOFKYAU-XCBNKYQSSA-N InChIKey InChI 1.03 19038 CAM InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 InChI InChI 1.03 19038 CAM O=C1CC2CCC1(C)C2(C)C SMILES ACDLabs 10.04 19038 CAM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one 'SYSTEMATIC NAME' ACDLabs 10.04 19038 CAM (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-6-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19038 CAM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 7.555 . 7.626 . 14.568 . -0.525 0.535 -0.253 1 . 19038 CAM C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 9.049 . 7.681 . 14.338 . 0.171 -0.172 -1.422 2 . 19038 CAM O O O O . O . . N 0 . . . 1 no no . . . . 9.869 . 7.674 . 15.253 . -0.138 -0.138 -2.589 3 . 19038 CAM C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 9.410 . 7.829 . 12.905 . 1.332 -0.943 -0.781 4 . 19038 CAM C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . 7.974 . 7.821 . 12.357 . 1.247 -0.603 0.738 5 . 19038 CAM C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 7.442 . 6.364 . 12.568 . 1.657 0.897 0.841 6 . 19038 CAM C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 7.071 . 6.245 . 14.075 . 0.484 1.663 0.186 7 . 19038 CAM C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 7.205 . 8.569 . 13.435 . -0.308 -0.491 0.912 8 . 19038 CAM C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 7.795 . 10.001 . 13.656 . -1.014 -1.822 0.645 9 . 19038 CAM C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 5.685 . 8.565 . 13.158 . -0.694 0.091 2.273 10 . 19038 CAM C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 7.146 . 8.136 . 15.934 . -1.967 0.988 -0.492 11 . 19038 CAM H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 10.055 . 8.695 . 12.629 . 2.285 -0.589 -1.175 12 . 19038 CAM H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 10.121 . 7.083 . 12.479 . 1.221 -2.013 -0.959 13 . 19038 CAM H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 7.896 . 8.199 . 11.310 . 1.763 -1.288 1.411 14 . 19038 CAM H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 6.603 . 6.096 . 11.883 . 1.767 1.191 1.885 15 . 19038 CAM H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 8.155 . 5.578 . 12.225 . 2.582 1.078 0.294 16 . 19038 CAM H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 7.485 . 5.360 . 14.612 . 0.022 2.338 0.906 17 . 19038 CAM H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 6.008 . 5.990 . 14.298 . 0.832 2.217 -0.685 18 . 19038 CAM H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . 7.537 . 10.695 . 12.822 . -0.748 -2.537 1.424 19 . 19038 CAM H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 7.481 . 10.419 . 14.640 . -2.093 -1.668 0.647 20 . 19038 CAM H83 H83 H83 3H8 . H . . N 0 . . . 1 no no . . . . 8.896 . 9.962 . 13.823 . -0.704 -2.210 -0.324 21 . 19038 CAM H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 5.427 . 9.259 . 12.324 . -0.426 -0.613 3.060 22 . 19038 CAM H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 5.305 . 7.534 . 12.966 . -0.162 1.030 2.430 23 . 19038 CAM H93 H93 H93 3H9 . H . . N 0 . . . 1 no no . . . . 5.099 . 8.793 . 14.078 . -1.768 0.274 2.299 24 . 19038 CAM H101 H101 H101 1H10 . H . . N 0 . . . 0 no no . . . . 6.044 . 8.095 . 16.103 . -1.988 1.725 -1.295 25 . 19038 CAM H102 H102 H102 2H10 . H . . N 0 . . . 0 no no . . . . 7.692 . 7.594 . 16.740 . -2.576 0.128 -0.772 26 . 19038 CAM H103 H103 H103 3H10 . H . . N 0 . . . 0 no no . . . . 7.537 . 9.165 . 16.107 . -2.365 1.433 0.419 27 . 19038 CAM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 19038 CAM 2 . SING C1 C6 no N 2 . 19038 CAM 3 . SING C1 C7 no N 3 . 19038 CAM 4 . SING C1 C10 no N 4 . 19038 CAM 5 . DOUB C2 O no N 5 . 19038 CAM 6 . SING C2 C3 no N 6 . 19038 CAM 7 . SING C3 C4 no N 7 . 19038 CAM 8 . SING C3 H31 no N 8 . 19038 CAM 9 . SING C3 H32 no N 9 . 19038 CAM 10 . SING C4 C5 no N 10 . 19038 CAM 11 . SING C4 C7 no N 11 . 19038 CAM 12 . SING C4 H4 no N 12 . 19038 CAM 13 . SING C5 C6 no N 13 . 19038 CAM 14 . SING C5 H51 no N 14 . 19038 CAM 15 . SING C5 H52 no N 15 . 19038 CAM 16 . SING C6 H61 no N 16 . 19038 CAM 17 . SING C6 H62 no N 17 . 19038 CAM 18 . SING C7 C8 no N 18 . 19038 CAM 19 . SING C7 C9 no N 19 . 19038 CAM 20 . SING C8 H81 no N 20 . 19038 CAM 21 . SING C8 H82 no N 21 . 19038 CAM 22 . SING C8 H83 no N 22 . 19038 CAM 23 . SING C9 H91 no N 23 . 19038 CAM 24 . SING C9 H92 no N 24 . 19038 CAM 25 . SING C9 H93 no N 25 . 19038 CAM 26 . SING C10 H101 no N 26 . 19038 CAM 27 . SING C10 H102 no N 27 . 19038 CAM 28 . SING C10 H103 no N 28 . 19038 CAM stop_ save_ save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 19038 _Chem_comp.ID FES _Chem_comp.Provenance PDB _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FES _Chem_comp.PDB_code FES _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FES _Chem_comp.Number_atoms_all 4 _Chem_comp.Number_atoms_nh 4 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/2Fe.2S _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CZP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 19038 FES InChI=1S/2Fe.2S InChI InChI 1.03 19038 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 19038 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 19038 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 19038 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 19038 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19038 FES stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19038 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 19038 FES stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE1 FE1 FE1 FE1 . FE . . N 0 . . . 0 no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 19038 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 19038 FES S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 19038 FES S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 19038 FES stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE1 S1 no N 1 . 19038 FES 2 . SING FE1 S2 no N 2 . 19038 FES 3 . SING FE2 S1 no N 3 . 19038 FES 4 . SING FE2 S2 no N 4 . 19038 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19038 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Camphor 5-monooxygenase' '[U-95% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 19038 1 2 Putidaredoxin '[U-95% 15N]' . . 2 $entity_2 . . 100 . . uM . . . . 19038 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19038 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'buffer; 50 mM Tris-HCl, pH=7.4, 100 mM KCl, 1 mM Camphor, 1 % methanol, 6 % D2O' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 19038 1 pH 7.4 . pH 19038 1 pressure 1 . atm 19038 1 temperature 290 . K 19038 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19038 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19038 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19038 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19038 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19038 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19038 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19038 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19038 1 2 spectrometer_2 Bruker Avance . 800 . . . 19038 1 3 spectrometer_3 Bruker Avance . 950 . . . 19038 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19038 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19038 1 2 '2D 1H-15N TROSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19038 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19038 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $X-PLOR_NIH _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19038 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.850 internal direct 1 . . . . . . . . . 19038 1 N 15 'ammonium chloride' nitrogen . . . . ppm 0 na indirect 1 . . . . . . . . . 19038 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19038 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19038 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LEU H H 1 7.670 . . . . . . A 11 LEU H1 . 19038 1 2 . 1 1 1 1 LEU N N 15 122.300 . . . . . . A 11 LEU N . 19038 1 3 . 1 1 2 2 ALA H H 1 8.640 . . . . . . A 12 ALA H . 19038 1 4 . 1 1 2 2 ALA N N 15 130.300 . . . . . . A 12 ALA N . 19038 1 5 . 1 1 4 4 LEU H H 1 8.400 . . . . . . A 14 LEU H . 19038 1 6 . 1 1 4 4 LEU N N 15 127.100 . . . . . . A 14 LEU N . 19038 1 7 . 1 1 7 7 HIS H H 1 7.620 . . . . . . A 17 HIS H . 19038 1 8 . 1 1 7 7 HIS N N 15 111.900 . . . . . . A 17 HIS N . 19038 1 9 . 1 1 8 8 VAL H H 1 6.790 . . . . . . A 18 VAL H . 19038 1 10 . 1 1 8 8 VAL N N 15 127.700 . . . . . . A 18 VAL N . 19038 1 11 . 1 1 10 10 GLU H H 1 8.620 . . . . . . A 20 GLU H . 19038 1 12 . 1 1 10 10 GLU N N 15 121.600 . . . . . . A 20 GLU N . 19038 1 13 . 1 1 11 11 HIS H H 1 7.830 . . . . . . A 21 HIS H . 19038 1 14 . 1 1 11 11 HIS N N 15 114.200 . . . . . . A 21 HIS N . 19038 1 15 . 1 1 12 12 LEU H H 1 7.140 . . . . . . A 22 LEU H . 19038 1 16 . 1 1 12 12 LEU N N 15 119.300 . . . . . . A 22 LEU N . 19038 1 17 . 1 1 13 13 VAL H H 1 7.080 . . . . . . A 23 VAL H . 19038 1 18 . 1 1 13 13 VAL N N 15 120.900 . . . . . . A 23 VAL N . 19038 1 19 . 1 1 14 14 PHE H H 1 9.200 . . . . . . A 24 PHE H . 19038 1 20 . 1 1 14 14 PHE N N 15 133.900 . . . . . . A 24 PHE N . 19038 1 21 . 1 1 15 15 ASP H H 1 8.100 . . . . . . A 25 ASP H . 19038 1 22 . 1 1 15 15 ASP N N 15 126.600 . . . . . . A 25 ASP N . 19038 1 23 . 1 1 16 16 PHE H H 1 8.260 . . . . . . A 26 PHE H . 19038 1 24 . 1 1 16 16 PHE N N 15 125.200 . . . . . . A 26 PHE N . 19038 1 25 . 1 1 17 17 ASP H H 1 8.070 . . . . . . A 27 ASP H . 19038 1 26 . 1 1 17 17 ASP N N 15 133.400 . . . . . . A 27 ASP N . 19038 1 27 . 1 1 20 20 ASN H H 1 6.670 . . . . . . A 30 ASN H . 19038 1 28 . 1 1 20 20 ASN N N 15 116.600 . . . . . . A 30 ASN N . 19038 1 29 . 1 1 24 24 LEU H H 1 7.180 . . . . . . A 34 LEU H . 19038 1 30 . 1 1 24 24 LEU N N 15 120.200 . . . . . . A 34 LEU N . 19038 1 31 . 1 1 25 25 SER H H 1 8.540 . . . . . . A 35 SER H . 19038 1 32 . 1 1 25 25 SER N N 15 114.900 . . . . . . A 35 SER N . 19038 1 33 . 1 1 26 26 ALA H H 1 7.770 . . . . . . A 36 ALA H . 19038 1 34 . 1 1 26 26 ALA N N 15 124.900 . . . . . . A 36 ALA N . 19038 1 35 . 1 1 27 27 GLY H H 1 7.370 . . . . . . A 37 GLY H . 19038 1 36 . 1 1 27 27 GLY N N 15 110.000 . . . . . . A 37 GLY N . 19038 1 37 . 1 1 29 29 GLN H H 1 7.700 . . . . . . A 39 GLN H . 19038 1 38 . 1 1 29 29 GLN N N 15 122.900 . . . . . . A 39 GLN N . 19038 1 39 . 1 1 30 30 GLU H H 1 9.850 . . . . . . A 40 GLU H . 19038 1 40 . 1 1 30 30 GLU N N 15 121.500 . . . . . . A 40 GLU N . 19038 1 41 . 1 1 34 34 VAL H H 1 7.090 . . . . . . A 44 VAL H . 19038 1 42 . 1 1 34 34 VAL N N 15 120.000 . . . . . . A 44 VAL N . 19038 1 43 . 1 1 36 36 GLN H H 1 7.460 . . . . . . A 46 GLN H . 19038 1 44 . 1 1 36 36 GLN N N 15 112.500 . . . . . . A 46 GLN N . 19038 1 45 . 1 1 37 37 GLU H H 1 6.780 . . . . . . A 47 GLU H . 19038 1 46 . 1 1 37 37 GLU N N 15 121.500 . . . . . . A 47 GLU N . 19038 1 47 . 1 1 38 38 SER H H 1 8.560 . . . . . . A 48 SER H . 19038 1 48 . 1 1 38 38 SER N N 15 116.000 . . . . . . A 48 SER N . 19038 1 49 . 1 1 39 39 ASN H H 1 8.270 . . . . . . A 49 ASN H . 19038 1 50 . 1 1 39 39 ASN N N 15 116.900 . . . . . . A 49 ASN N . 19038 1 51 . 1 1 40 40 VAL H H 1 7.700 . . . . . . A 50 VAL H . 19038 1 52 . 1 1 40 40 VAL N N 15 126.200 . . . . . . A 50 VAL N . 19038 1 53 . 1 1 42 42 ASP H H 1 8.040 . . . . . . A 52 ASP H . 19038 1 54 . 1 1 42 42 ASP N N 15 118.000 . . . . . . A 52 ASP N . 19038 1 55 . 1 1 44 44 VAL H H 1 8.530 . . . . . . A 54 VAL H . 19038 1 56 . 1 1 44 44 VAL N N 15 114.000 . . . . . . A 54 VAL N . 19038 1 57 . 1 1 45 45 TRP H H 1 8.920 . . . . . . A 55 TRP H . 19038 1 58 . 1 1 45 45 TRP N N 15 123.300 . . . . . . A 55 TRP N . 19038 1 59 . 1 1 46 46 THR H H 1 7.860 . . . . . . A 56 THR H . 19038 1 60 . 1 1 46 46 THR N N 15 120.300 . . . . . . A 56 THR N . 19038 1 61 . 1 1 49 49 ASN H H 1 9.250 . . . . . . A 59 ASN H . 19038 1 62 . 1 1 49 49 ASN N N 15 115.300 . . . . . . A 59 ASN N . 19038 1 63 . 1 1 50 50 GLY H H 1 8.810 . . . . . . A 60 GLY H . 19038 1 64 . 1 1 50 50 GLY N N 15 104.300 . . . . . . A 60 GLY N . 19038 1 65 . 1 1 51 51 GLY H H 1 7.430 . . . . . . A 61 GLY H . 19038 1 66 . 1 1 51 51 GLY N N 15 112.200 . . . . . . A 61 GLY N . 19038 1 67 . 1 1 52 52 HIS H H 1 7.100 . . . . . . A 62 HIS H . 19038 1 68 . 1 1 52 52 HIS N N 15 121.900 . . . . . . A 62 HIS N . 19038 1 69 . 1 1 54 54 ILE H H 1 10.360 . . . . . . A 64 ILE H . 19038 1 70 . 1 1 54 54 ILE N N 15 126.000 . . . . . . A 64 ILE N . 19038 1 71 . 1 1 55 55 ALA H H 1 7.840 . . . . . . A 65 ALA H . 19038 1 72 . 1 1 55 55 ALA N N 15 128.900 . . . . . . A 65 ALA N . 19038 1 73 . 1 1 56 56 THR H H 1 8.600 . . . . . . A 66 THR H . 19038 1 74 . 1 1 56 56 THR N N 15 109.300 . . . . . . A 66 THR N . 19038 1 75 . 1 1 57 57 ARG H H 1 6.420 . . . . . . A 67 ARG H . 19038 1 76 . 1 1 57 57 ARG N N 15 115.000 . . . . . . A 67 ARG N . 19038 1 77 . 1 1 58 58 GLY H H 1 10.340 . . . . . . A 68 GLY H . 19038 1 78 . 1 1 58 58 GLY N N 15 112.600 . . . . . . A 68 GLY N . 19038 1 79 . 1 1 59 59 GLN H H 1 8.910 . . . . . . A 69 GLN H . 19038 1 80 . 1 1 59 59 GLN N N 15 120.100 . . . . . . A 69 GLN N . 19038 1 81 . 1 1 60 60 LEU H H 1 6.410 . . . . . . A 70 LEU H . 19038 1 82 . 1 1 60 60 LEU N N 15 117.400 . . . . . . A 70 LEU N . 19038 1 83 . 1 1 63 63 GLU H H 1 7.780 . . . . . . A 73 GLU H . 19038 1 84 . 1 1 63 63 GLU N N 15 115.100 . . . . . . A 73 GLU N . 19038 1 85 . 1 1 64 64 ALA H H 1 8.150 . . . . . . A 74 ALA H . 19038 1 86 . 1 1 64 64 ALA N N 15 121.500 . . . . . . A 74 ALA N . 19038 1 87 . 1 1 68 68 TYR H H 1 7.350 . . . . . . A 78 TYR H . 19038 1 88 . 1 1 68 68 TYR N N 15 121.800 . . . . . . A 78 TYR N . 19038 1 89 . 1 1 73 73 SER H H 1 9.970 . . . . . . A 83 SER H . 19038 1 90 . 1 1 73 73 SER N N 15 127.400 . . . . . . A 83 SER N . 19038 1 91 . 1 1 75 75 CYS H H 1 5.690 . . . . . . A 85 CYS H . 19038 1 92 . 1 1 75 75 CYS N N 15 111.600 . . . . . . A 85 CYS N . 19038 1 93 . 1 1 80 80 ARG H H 1 9.410 . . . . . . A 90 ARG H . 19038 1 94 . 1 1 80 80 ARG N N 15 124.800 . . . . . . A 90 ARG N . 19038 1 95 . 1 1 81 81 GLU H H 1 9.340 . . . . . . A 91 GLU H . 19038 1 96 . 1 1 81 81 GLU N N 15 116.300 . . . . . . A 91 GLU N . 19038 1 97 . 1 1 82 82 ALA H H 1 7.120 . . . . . . A 92 ALA H . 19038 1 98 . 1 1 82 82 ALA N N 15 123.600 . . . . . . A 92 ALA N . 19038 1 99 . 1 1 83 83 GLY H H 1 7.350 . . . . . . A 93 GLY H . 19038 1 100 . 1 1 83 83 GLY N N 15 104.600 . . . . . . A 93 GLY N . 19038 1 101 . 1 1 85 85 ALA H H 1 6.820 . . . . . . A 95 ALA H . 19038 1 102 . 1 1 85 85 ALA N N 15 120.400 . . . . . . A 95 ALA N . 19038 1 103 . 1 1 86 86 TYR H H 1 7.300 . . . . . . A 96 TYR H . 19038 1 104 . 1 1 86 86 TYR N N 15 121.800 . . . . . . A 96 TYR N . 19038 1 105 . 1 1 97 97 GLU H H 1 8.760 . . . . . . A 107 GLU H . 19038 1 106 . 1 1 97 97 GLU N N 15 128.200 . . . . . . A 107 GLU N . 19038 1 107 . 1 1 99 99 ARG H H 1 7.590 . . . . . . A 109 ARG H . 19038 1 108 . 1 1 99 99 ARG N N 15 119.400 . . . . . . A 109 ARG N . 19038 1 109 . 1 1 101 101 PHE H H 1 7.130 . . . . . . A 111 PHE H . 19038 1 110 . 1 1 101 101 PHE N N 15 118.100 . . . . . . A 111 PHE N . 19038 1 111 . 1 1 116 116 LYS H H 1 7.220 . . . . . . A 126 LYS H . 19038 1 112 . 1 1 116 116 LYS N N 15 119.200 . . . . . . A 126 LYS N . 19038 1 113 . 1 1 120 120 ARG H H 1 7.790 . . . . . . A 130 ARG H . 19038 1 114 . 1 1 120 120 ARG N N 15 121.500 . . . . . . A 130 ARG N . 19038 1 115 . 1 1 127 127 SER H H 1 8.320 . . . . . . A 137 SER H . 19038 1 116 . 1 1 127 127 SER N N 15 115.900 . . . . . . A 137 SER N . 19038 1 117 . 1 1 130 130 GLU H H 1 8.590 . . . . . . A 140 GLU H . 19038 1 118 . 1 1 130 130 GLU N N 15 120.300 . . . . . . A 140 GLU N . 19038 1 119 . 1 1 131 131 SER H H 1 7.480 . . . . . . A 141 SER H . 19038 1 120 . 1 1 131 131 SER N N 15 113.100 . . . . . . A 141 SER N . 19038 1 121 . 1 1 135 135 GLN H H 1 8.320 . . . . . . A 145 GLN H . 19038 1 122 . 1 1 135 135 GLN N N 15 114.300 . . . . . . A 145 GLN N . 19038 1 123 . 1 1 136 136 GLY H H 1 6.490 . . . . . . A 146 GLY H . 19038 1 124 . 1 1 136 136 GLY N N 15 102.100 . . . . . . A 146 GLY N . 19038 1 125 . 1 1 137 137 GLN H H 1 5.880 . . . . . . A 147 GLN H . 19038 1 126 . 1 1 137 137 GLN N N 15 111.500 . . . . . . A 147 GLN N . 19038 1 127 . 1 1 138 138 CYS H H 1 8.230 . . . . . . A 148 CYS H . 19038 1 128 . 1 1 138 138 CYS N N 15 110.800 . . . . . . A 148 CYS N . 19038 1 129 . 1 1 139 139 ASN H H 1 9.130 . . . . . . A 149 ASN H . 19038 1 130 . 1 1 139 139 ASN N N 15 120.100 . . . . . . A 149 ASN N . 19038 1 131 . 1 1 140 140 PHE H H 1 9.280 . . . . . . A 150 PHE H . 19038 1 132 . 1 1 140 140 PHE N N 15 124.300 . . . . . . A 150 PHE N . 19038 1 133 . 1 1 141 141 THR H H 1 7.180 . . . . . . A 151 THR H . 19038 1 134 . 1 1 141 141 THR N N 15 109.000 . . . . . . A 151 THR N . 19038 1 135 . 1 1 142 142 GLU H H 1 6.250 . . . . . . A 152 GLU H . 19038 1 136 . 1 1 142 142 GLU N N 15 119.000 . . . . . . A 152 GLU N . 19038 1 137 . 1 1 143 143 ASP H H 1 8.580 . . . . . . A 153 ASP H . 19038 1 138 . 1 1 143 143 ASP N N 15 115.000 . . . . . . A 153 ASP N . 19038 1 139 . 1 1 144 144 TYR H H 1 7.160 . . . . . . A 154 TYR H . 19038 1 140 . 1 1 144 144 TYR N N 15 116.500 . . . . . . A 154 TYR N . 19038 1 141 . 1 1 146 146 GLU H H 1 7.570 . . . . . . A 156 GLU H . 19038 1 142 . 1 1 146 146 GLU N N 15 106.900 . . . . . . A 156 GLU N . 19038 1 143 . 1 1 153 153 PHE H H 1 7.950 . . . . . . A 163 PHE H . 19038 1 144 . 1 1 153 153 PHE N N 15 121.800 . . . . . . A 163 PHE N . 19038 1 145 . 1 1 158 158 GLY H H 1 7.900 . . . . . . A 168 GLY H . 19038 1 146 . 1 1 158 158 GLY N N 15 109.500 . . . . . . A 168 GLY N . 19038 1 147 . 1 1 159 159 LEU H H 1 8.490 . . . . . . A 169 LEU H . 19038 1 148 . 1 1 159 159 LEU N N 15 122.800 . . . . . . A 169 LEU N . 19038 1 149 . 1 1 161 161 GLU H H 1 8.790 . . . . . . A 171 GLU H . 19038 1 150 . 1 1 161 161 GLU N N 15 123.500 . . . . . . A 171 GLU N . 19038 1 151 . 1 1 162 162 GLU H H 1 9.410 . . . . . . A 172 GLU H . 19038 1 152 . 1 1 162 162 GLU N N 15 120.500 . . . . . . A 172 GLU N . 19038 1 153 . 1 1 179 179 GLY H H 1 8.490 . . . . . . A 189 GLY H . 19038 1 154 . 1 1 179 179 GLY N N 15 110.600 . . . . . . A 189 GLY N . 19038 1 155 . 1 1 183 183 PHE H H 1 8.550 . . . . . . A 193 PHE H . 19038 1 156 . 1 1 183 183 PHE N N 15 123.800 . . . . . . A 193 PHE N . 19038 1 157 . 1 1 186 186 ALA H H 1 7.640 . . . . . . A 196 ALA H . 19038 1 158 . 1 1 186 186 ALA N N 15 125.400 . . . . . . A 196 ALA N . 19038 1 159 . 1 1 189 189 ALA H H 1 7.380 . . . . . . A 199 ALA H . 19038 1 160 . 1 1 189 189 ALA N N 15 121.800 . . . . . . A 199 ALA N . 19038 1 161 . 1 1 190 190 LEU H H 1 7.850 . . . . . . A 200 LEU H . 19038 1 162 . 1 1 190 190 LEU N N 15 124.400 . . . . . . A 200 LEU N . 19038 1 163 . 1 1 197 197 ILE H H 1 6.540 . . . . . . A 207 ILE H . 19038 1 164 . 1 1 197 197 ILE N N 15 120.200 . . . . . . A 207 ILE N . 19038 1 165 . 1 1 199 199 GLU H H 1 7.690 . . . . . . A 209 GLU H . 19038 1 166 . 1 1 199 199 GLU N N 15 117.200 . . . . . . A 209 GLU N . 19038 1 167 . 1 1 204 204 LYS H H 1 8.040 . . . . . . A 214 LYS H . 19038 1 168 . 1 1 204 204 LYS N N 15 115.700 . . . . . . A 214 LYS N . 19038 1 169 . 1 1 206 206 GLY H H 1 8.530 . . . . . . A 216 GLY H . 19038 1 170 . 1 1 206 206 GLY N N 15 111.500 . . . . . . A 216 GLY N . 19038 1 171 . 1 1 209 209 ALA H H 1 8.540 . . . . . . A 219 ALA H . 19038 1 172 . 1 1 209 209 ALA N N 15 118.900 . . . . . . A 219 ALA N . 19038 1 173 . 1 1 213 213 VAL H H 1 7.900 . . . . . . A 223 VAL H . 19038 1 174 . 1 1 213 213 VAL N N 15 119.500 . . . . . . A 223 VAL N . 19038 1 175 . 1 1 214 214 ALA H H 1 9.020 . . . . . . A 224 ALA H . 19038 1 176 . 1 1 214 214 ALA N N 15 116.800 . . . . . . A 224 ALA N . 19038 1 177 . 1 1 216 216 GLY H H 1 7.700 . . . . . . A 226 GLY H . 19038 1 178 . 1 1 216 216 GLY N N 15 110.200 . . . . . . A 226 GLY N . 19038 1 179 . 1 1 217 217 GLN H H 1 8.170 . . . . . . A 227 GLN H . 19038 1 180 . 1 1 217 217 GLN N N 15 118.700 . . . . . . A 227 GLN N . 19038 1 181 . 1 1 218 218 VAL H H 1 8.900 . . . . . . A 228 VAL H . 19038 1 182 . 1 1 218 218 VAL N N 15 117.900 . . . . . . A 228 VAL N . 19038 1 183 . 1 1 219 219 ASN H H 1 8.900 . . . . . . A 229 ASN H . 19038 1 184 . 1 1 219 219 ASN N N 15 121.900 . . . . . . A 229 ASN N . 19038 1 185 . 1 1 220 220 GLY H H 1 8.580 . . . . . . A 230 GLY H . 19038 1 186 . 1 1 220 220 GLY N N 15 103.600 . . . . . . A 230 GLY N . 19038 1 187 . 1 1 221 221 ARG H H 1 7.950 . . . . . . A 231 ARG H . 19038 1 188 . 1 1 221 221 ARG N N 15 119.300 . . . . . . A 231 ARG N . 19038 1 189 . 1 1 223 223 ILE H H 1 8.250 . . . . . . A 233 ILE H . 19038 1 190 . 1 1 223 223 ILE N N 15 127.400 . . . . . . A 233 ILE N . 19038 1 191 . 1 1 228 228 ALA H H 1 8.610 . . . . . . A 238 ALA H . 19038 1 192 . 1 1 228 228 ALA N N 15 119.900 . . . . . . A 238 ALA N . 19038 1 193 . 1 1 229 229 LYS H H 1 8.180 . . . . . . A 239 LYS H . 19038 1 194 . 1 1 229 229 LYS N N 15 122.500 . . . . . . A 239 LYS N . 19038 1 195 . 1 1 231 231 MET H H 1 8.140 . . . . . . A 241 MET H . 19038 1 196 . 1 1 231 231 MET N N 15 120.400 . . . . . . A 241 MET N . 19038 1 197 . 1 1 233 233 GLY H H 1 8.740 . . . . . . A 243 GLY H . 19038 1 198 . 1 1 233 233 GLY N N 15 106.400 . . . . . . A 243 GLY N . 19038 1 199 . 1 1 244 244 VAL H H 1 7.060 . . . . . . A 254 VAL H . 19038 1 200 . 1 1 244 244 VAL N N 15 118.500 . . . . . . A 254 VAL N . 19038 1 201 . 1 1 250 250 SER H H 1 7.030 . . . . . . A 260 SER H . 19038 1 202 . 1 1 250 250 SER N N 15 109.100 . . . . . . A 260 SER N . 19038 1 203 . 1 1 251 251 MET H H 1 6.470 . . . . . . A 261 MET H . 19038 1 204 . 1 1 251 251 MET N N 15 118.900 . . . . . . A 261 MET N . 19038 1 205 . 1 1 256 256 LYS H H 1 7.260 . . . . . . A 266 LYS H . 19038 1 206 . 1 1 256 256 LYS N N 15 116.400 . . . . . . A 266 LYS N . 19038 1 207 . 1 1 257 257 SER H H 1 7.110 . . . . . . A 267 SER H . 19038 1 208 . 1 1 257 257 SER N N 15 114.800 . . . . . . A 267 SER N . 19038 1 209 . 1 1 259 259 GLU H H 1 8.990 . . . . . . A 269 GLU H . 19038 1 210 . 1 1 259 259 GLU N N 15 117.700 . . . . . . A 269 GLU N . 19038 1 211 . 1 1 261 261 ARG H H 1 7.550 . . . . . . A 271 ARG H . 19038 1 212 . 1 1 261 261 ARG N N 15 117.900 . . . . . . A 271 ARG N . 19038 1 213 . 1 1 263 263 GLU H H 1 7.470 . . . . . . A 273 GLU H . 19038 1 214 . 1 1 263 263 GLU N N 15 119.200 . . . . . . A 273 GLU N . 19038 1 215 . 1 1 264 264 LEU H H 1 6.990 . . . . . . A 274 LEU H . 19038 1 216 . 1 1 264 264 LEU N N 15 115.700 . . . . . . A 274 LEU N . 19038 1 217 . 1 1 265 265 ILE H H 1 7.570 . . . . . . A 275 ILE H . 19038 1 218 . 1 1 265 265 ILE N N 15 122.000 . . . . . . A 275 ILE N . 19038 1 219 . 1 1 266 266 GLN H H 1 7.500 . . . . . . A 276 GLN H . 19038 1 220 . 1 1 266 266 GLN N N 15 116.600 . . . . . . A 276 GLN N . 19038 1 221 . 1 1 269 269 GLU H H 1 10.010 . . . . . . A 279 GLU H . 19038 1 222 . 1 1 269 269 GLU N N 15 122.500 . . . . . . A 279 GLU N . 19038 1 223 . 1 1 270 270 ARG H H 1 8.500 . . . . . . A 280 ARG H . 19038 1 224 . 1 1 270 270 ARG N N 15 121.300 . . . . . . A 280 ARG N . 19038 1 225 . 1 1 274 274 ALA H H 1 8.510 . . . . . . A 284 ALA H . 19038 1 226 . 1 1 274 274 ALA N N 15 123.100 . . . . . . A 284 ALA N . 19038 1 227 . 1 1 281 281 ARG H H 1 8.210 . . . . . . A 291 ARG H . 19038 1 228 . 1 1 281 281 ARG N N 15 119.500 . . . . . . A 291 ARG N . 19038 1 229 . 1 1 282 282 PHE H H 1 8.570 . . . . . . A 292 PHE H . 19038 1 230 . 1 1 282 282 PHE N N 15 115.500 . . . . . . A 292 PHE N . 19038 1 231 . 1 1 283 283 SER H H 1 5.950 . . . . . . A 293 SER H . 19038 1 232 . 1 1 283 283 SER N N 15 110.600 . . . . . . A 293 SER N . 19038 1 233 . 1 1 289 289 ARG H H 1 8.260 . . . . . . A 299 ARG H . 19038 1 234 . 1 1 289 289 ARG N N 15 117.700 . . . . . . A 299 ARG N . 19038 1 235 . 1 1 290 290 ILE H H 1 9.560 . . . . . . A 300 ILE H . 19038 1 236 . 1 1 290 290 ILE N N 15 122.000 . . . . . . A 300 ILE N . 19038 1 237 . 1 1 291 291 LEU H H 1 8.800 . . . . . . A 301 LEU H . 19038 1 238 . 1 1 291 291 LEU N N 15 131.900 . . . . . . A 301 LEU N . 19038 1 239 . 1 1 292 292 THR H H 1 8.680 . . . . . . A 302 THR H . 19038 1 240 . 1 1 292 292 THR N N 15 116.800 . . . . . . A 302 THR N . 19038 1 241 . 1 1 293 293 SER H H 1 7.500 . . . . . . A 303 SER H . 19038 1 242 . 1 1 293 293 SER N N 15 112.900 . . . . . . A 303 SER N . 19038 1 243 . 1 1 294 294 ASP H H 1 8.500 . . . . . . A 304 ASP H . 19038 1 244 . 1 1 294 294 ASP N N 15 121.800 . . . . . . A 304 ASP N . 19038 1 245 . 1 1 295 295 TYR H H 1 8.390 . . . . . . A 305 TYR H . 19038 1 246 . 1 1 295 295 TYR N N 15 126.500 . . . . . . A 305 TYR N . 19038 1 247 . 1 1 296 296 GLU H H 1 7.720 . . . . . . A 306 GLU H . 19038 1 248 . 1 1 296 296 GLU N N 15 130.500 . . . . . . A 306 GLU N . 19038 1 249 . 1 1 297 297 PHE H H 1 8.480 . . . . . . A 307 PHE H . 19038 1 250 . 1 1 297 297 PHE N N 15 130.200 . . . . . . A 307 PHE N . 19038 1 251 . 1 1 298 298 HIS H H 1 8.980 . . . . . . A 308 HIS H . 19038 1 252 . 1 1 298 298 HIS N N 15 124.200 . . . . . . A 308 HIS N . 19038 1 253 . 1 1 299 299 GLY H H 1 8.360 . . . . . . A 309 GLY H . 19038 1 254 . 1 1 299 299 GLY N N 15 102.900 . . . . . . A 309 GLY N . 19038 1 255 . 1 1 300 300 VAL H H 1 7.500 . . . . . . A 310 VAL H . 19038 1 256 . 1 1 300 300 VAL N N 15 124.100 . . . . . . A 310 VAL N . 19038 1 257 . 1 1 301 301 GLN H H 1 8.400 . . . . . . A 311 GLN H . 19038 1 258 . 1 1 301 301 GLN N N 15 126.400 . . . . . . A 311 GLN N . 19038 1 259 . 1 1 302 302 LEU H H 1 8.630 . . . . . . A 312 LEU H . 19038 1 260 . 1 1 302 302 LEU N N 15 128.800 . . . . . . A 312 LEU N . 19038 1 261 . 1 1 303 303 LYS H H 1 8.550 . . . . . . A 313 LYS H . 19038 1 262 . 1 1 303 303 LYS N N 15 125.100 . . . . . . A 313 LYS N . 19038 1 263 . 1 1 304 304 LYS H H 1 8.730 . . . . . . A 314 LYS H . 19038 1 264 . 1 1 304 304 LYS N N 15 122.300 . . . . . . A 314 LYS N . 19038 1 265 . 1 1 305 305 GLY H H 1 8.590 . . . . . . A 315 GLY H . 19038 1 266 . 1 1 305 305 GLY N N 15 117.700 . . . . . . A 315 GLY N . 19038 1 267 . 1 1 306 306 ASP H H 1 8.960 . . . . . . A 316 ASP H . 19038 1 268 . 1 1 306 306 ASP N N 15 123.100 . . . . . . A 316 ASP N . 19038 1 269 . 1 1 307 307 GLN H H 1 9.500 . . . . . . A 317 GLN H . 19038 1 270 . 1 1 307 307 GLN N N 15 119.300 . . . . . . A 317 GLN N . 19038 1 271 . 1 1 309 309 LEU H H 1 9.090 . . . . . . A 319 LEU H . 19038 1 272 . 1 1 309 309 LEU N N 15 131.600 . . . . . . A 319 LEU N . 19038 1 273 . 1 1 310 310 LEU H H 1 8.860 . . . . . . A 320 LEU H . 19038 1 274 . 1 1 310 310 LEU N N 15 132.200 . . . . . . A 320 LEU N . 19038 1 275 . 1 1 313 313 MET H H 1 7.600 . . . . . . A 323 MET H . 19038 1 276 . 1 1 313 313 MET N N 15 113.300 . . . . . . A 323 MET N . 19038 1 277 . 1 1 319 319 GLU H H 1 9.520 . . . . . . A 329 GLU H . 19038 1 278 . 1 1 319 319 GLU N N 15 132.500 . . . . . . A 329 GLU N . 19038 1 279 . 1 1 320 320 ARG H H 1 8.630 . . . . . . A 330 ARG H . 19038 1 280 . 1 1 320 320 ARG N N 15 119.300 . . . . . . A 330 ARG N . 19038 1 281 . 1 1 322 322 ASN H H 1 7.830 . . . . . . A 332 ASN H . 19038 1 282 . 1 1 322 322 ASN N N 15 117.000 . . . . . . A 332 ASN N . 19038 1 283 . 1 1 323 323 ALA H H 1 8.510 . . . . . . A 333 ALA H . 19038 1 284 . 1 1 323 323 ALA N N 15 124.700 . . . . . . A 333 ALA N . 19038 1 285 . 1 1 324 324 CYS H H 1 9.200 . . . . . . A 334 CYS H . 19038 1 286 . 1 1 324 324 CYS N N 15 123.200 . . . . . . A 334 CYS N . 19038 1 287 . 1 1 326 326 MET H H 1 8.750 . . . . . . A 336 MET H . 19038 1 288 . 1 1 326 326 MET N N 15 116.200 . . . . . . A 336 MET N . 19038 1 289 . 1 1 328 328 VAL H H 1 8.060 . . . . . . A 338 VAL H . 19038 1 290 . 1 1 328 328 VAL N N 15 127.100 . . . . . . A 338 VAL N . 19038 1 291 . 1 1 329 329 ASP H H 1 10.090 . . . . . . A 339 ASP H . 19038 1 292 . 1 1 329 329 ASP N N 15 131.600 . . . . . . A 339 ASP N . 19038 1 293 . 1 1 330 330 PHE H H 1 9.520 . . . . . . A 340 PHE H . 19038 1 294 . 1 1 330 330 PHE N N 15 124.800 . . . . . . A 340 PHE N . 19038 1 295 . 1 1 331 331 SER H H 1 8.670 . . . . . . A 341 SER H . 19038 1 296 . 1 1 331 331 SER N N 15 116.500 . . . . . . A 341 SER N . 19038 1 297 . 1 1 332 332 ARG H H 1 7.170 . . . . . . A 342 ARG H . 19038 1 298 . 1 1 332 332 ARG N N 15 124.700 . . . . . . A 342 ARG N . 19038 1 299 . 1 1 337 337 HIS H H 1 8.190 . . . . . . A 347 HIS H . 19038 1 300 . 1 1 337 337 HIS N N 15 121.900 . . . . . . A 347 HIS N . 19038 1 301 . 1 1 346 346 LEU H H 1 6.890 . . . . . . A 356 LEU H . 19038 1 302 . 1 1 346 346 LEU N N 15 119.400 . . . . . . A 356 LEU N . 19038 1 303 . 1 1 350 350 GLN H H 1 8.690 . . . . . . A 360 GLN H . 19038 1 304 . 1 1 350 350 GLN N N 15 118.500 . . . . . . A 360 GLN N . 19038 1 305 . 1 1 370 370 ASP H H 1 8.130 . . . . . . A 380 ASP H . 19038 1 306 . 1 1 370 370 ASP N N 15 116.900 . . . . . . A 380 ASP N . 19038 1 307 . 1 1 371 371 PHE H H 1 6.600 . . . . . . A 381 PHE H . 19038 1 308 . 1 1 371 371 PHE N N 15 119.400 . . . . . . A 381 PHE N . 19038 1 309 . 1 1 372 372 SER H H 1 9.040 . . . . . . A 382 SER H . 19038 1 310 . 1 1 372 372 SER N N 15 111.600 . . . . . . A 382 SER N . 19038 1 311 . 1 1 374 374 ALA H H 1 8.150 . . . . . . A 384 ALA H . 19038 1 312 . 1 1 374 374 ALA N N 15 132.000 . . . . . . A 384 ALA N . 19038 1 313 . 1 1 377 377 ALA H H 1 7.580 . . . . . . A 387 ALA H . 19038 1 314 . 1 1 377 377 ALA N N 15 124.100 . . . . . . A 387 ALA N . 19038 1 315 . 1 1 378 378 GLN H H 1 8.410 . . . . . . A 388 GLN H . 19038 1 316 . 1 1 378 378 GLN N N 15 123.000 . . . . . . A 388 GLN N . 19038 1 317 . 1 1 379 379 ILE H H 1 8.580 . . . . . . A 389 ILE H . 19038 1 318 . 1 1 379 379 ILE N N 15 127.100 . . . . . . A 389 ILE N . 19038 1 319 . 1 1 380 380 GLN H H 1 9.520 . . . . . . A 390 GLN H . 19038 1 320 . 1 1 380 380 GLN N N 15 130.000 . . . . . . A 390 GLN N . 19038 1 321 . 1 1 381 381 HIS H H 1 9.010 . . . . . . A 391 HIS H . 19038 1 322 . 1 1 381 381 HIS N N 15 125.800 . . . . . . A 391 HIS N . 19038 1 323 . 1 1 382 382 LYS H H 1 8.890 . . . . . . A 392 LYS H . 19038 1 324 . 1 1 382 382 LYS N N 15 119.200 . . . . . . A 392 LYS N . 19038 1 325 . 1 1 384 384 GLY H H 1 6.690 . . . . . . A 394 GLY H . 19038 1 326 . 1 1 384 384 GLY N N 15 110.200 . . . . . . A 394 GLY N . 19038 1 327 . 1 1 385 385 ILE H H 1 8.330 . . . . . . A 395 ILE H . 19038 1 328 . 1 1 385 385 ILE N N 15 125.600 . . . . . . A 395 ILE N . 19038 1 329 . 1 1 388 388 GLY H H 1 8.500 . . . . . . A 398 GLY H . 19038 1 330 . 1 1 388 388 GLY N N 15 103.000 . . . . . . A 398 GLY N . 19038 1 331 . 1 1 390 390 GLN H H 1 8.900 . . . . . . A 400 GLN H . 19038 1 332 . 1 1 390 390 GLN N N 15 126.200 . . . . . . A 400 GLN N . 19038 1 333 . 1 1 391 391 ALA H H 1 7.290 . . . . . . A 401 ALA H . 19038 1 334 . 1 1 391 391 ALA N N 15 117.600 . . . . . . A 401 ALA N . 19038 1 335 . 1 1 392 392 LEU H H 1 8.620 . . . . . . A 402 LEU H . 19038 1 336 . 1 1 392 392 LEU N N 15 119.900 . . . . . . A 402 LEU N . 19038 1 337 . 1 1 395 395 VAL H H 1 9.210 . . . . . . A 405 VAL H . 19038 1 338 . 1 1 395 395 VAL N N 15 114.400 . . . . . . A 405 VAL N . 19038 1 339 . 1 1 399 399 ALA H H 1 8.630 . . . . . . A 409 ALA H . 19038 1 340 . 1 1 399 399 ALA N N 15 121.900 . . . . . . A 409 ALA N . 19038 1 341 . 1 1 400 400 THR H H 1 8.120 . . . . . . A 410 THR H . 19038 1 342 . 1 1 400 400 THR N N 15 108.400 . . . . . . A 410 THR N . 19038 1 343 . 1 1 401 401 THR H H 1 7.250 . . . . . . A 411 THR H . 19038 1 344 . 1 1 401 401 THR N N 15 112.600 . . . . . . A 411 THR N . 19038 1 345 . 1 1 402 402 LYS H H 1 8.950 . . . . . . A 412 LYS H . 19038 1 346 . 1 1 402 402 LYS N N 15 121.200 . . . . . . A 412 LYS N . 19038 1 347 . 1 1 403 403 ALA H H 1 8.040 . . . . . . A 413 ALA H . 19038 1 348 . 1 1 403 403 ALA N N 15 125.700 . . . . . . A 413 ALA N . 19038 1 349 . 1 1 404 404 VAL H H 1 7.980 . . . . . . A 414 VAL H . 19038 1 350 . 1 1 404 404 VAL N N 15 127.300 . . . . . . A 414 VAL N . 19038 1 351 . 2 2 2 2 LYS H H 1 9.290 . . . . . . B 2 LYS H . 19038 1 352 . 2 2 2 2 LYS N N 15 126.912 . . . . . . B 2 LYS N . 19038 1 353 . 2 2 3 3 VAL H H 1 8.502 . . . . . . B 3 VAL H . 19038 1 354 . 2 2 3 3 VAL N N 15 123.215 . . . . . . B 3 VAL N . 19038 1 355 . 2 2 4 4 VAL H H 1 8.673 . . . . . . B 4 VAL H . 19038 1 356 . 2 2 4 4 VAL N N 15 126.289 . . . . . . B 4 VAL N . 19038 1 357 . 2 2 5 5 TYR H H 1 9.039 . . . . . . B 5 TYR H . 19038 1 358 . 2 2 5 5 TYR N N 15 124.652 . . . . . . B 5 TYR N . 19038 1 359 . 2 2 6 6 VAL H H 1 9.626 . . . . . . B 6 VAL H . 19038 1 360 . 2 2 6 6 VAL N N 15 128.845 . . . . . . B 6 VAL N . 19038 1 361 . 2 2 7 7 SER H H 1 9.115 . . . . . . B 7 SER H . 19038 1 362 . 2 2 7 7 SER N N 15 123.385 . . . . . . B 7 SER N . 19038 1 363 . 2 2 9 9 ASP H H 1 7.501 . . . . . . B 9 ASP H . 19038 1 364 . 2 2 9 9 ASP N N 15 116.029 . . . . . . B 9 ASP N . 19038 1 365 . 2 2 10 10 GLY H H 1 8.187 . . . . . . B 10 GLY H . 19038 1 366 . 2 2 10 10 GLY N N 15 108.839 . . . . . . B 10 GLY N . 19038 1 367 . 2 2 11 11 THR H H 1 8.005 . . . . . . B 11 THR H . 19038 1 368 . 2 2 11 11 THR N N 15 118.632 . . . . . . B 11 THR N . 19038 1 369 . 2 2 12 12 ARG H H 1 8.839 . . . . . . B 12 ARG H . 19038 1 370 . 2 2 12 12 ARG N N 15 126.867 . . . . . . B 12 ARG N . 19038 1 371 . 2 2 13 13 ARG H H 1 8.667 . . . . . . B 13 ARG H . 19038 1 372 . 2 2 13 13 ARG N N 15 122.503 . . . . . . B 13 ARG N . 19038 1 373 . 2 2 14 14 GLU H H 1 8.668 . . . . . . B 14 GLU H . 19038 1 374 . 2 2 14 14 GLU N N 15 124.006 . . . . . . B 14 GLU N . 19038 1 375 . 2 2 15 15 LEU H H 1 9.411 . . . . . . B 15 LEU H . 19038 1 376 . 2 2 15 15 LEU N N 15 125.614 . . . . . . B 15 LEU N . 19038 1 377 . 2 2 18 18 ALA H H 1 8.556 . . . . . . B 18 ALA H . 19038 1 378 . 2 2 18 18 ALA N N 15 131.700 . . . . . . B 18 ALA N . 19038 1 379 . 2 2 19 19 ASP H H 1 8.000 . . . . . . B 19 ASP H . 19038 1 380 . 2 2 19 19 ASP N N 15 118.244 . . . . . . B 19 ASP N . 19038 1 381 . 2 2 20 20 GLY H H 1 8.931 . . . . . . B 20 GLY H . 19038 1 382 . 2 2 20 20 GLY N N 15 109.810 . . . . . . B 20 GLY N . 19038 1 383 . 2 2 21 21 VAL H H 1 7.473 . . . . . . B 21 VAL H . 19038 1 384 . 2 2 21 21 VAL N N 15 123.387 . . . . . . B 21 VAL N . 19038 1 385 . 2 2 22 22 SER H H 1 8.905 . . . . . . B 22 SER H . 19038 1 386 . 2 2 22 22 SER N N 15 122.116 . . . . . . B 22 SER N . 19038 1 387 . 2 2 23 23 LEU H H 1 8.577 . . . . . . B 23 LEU H . 19038 1 388 . 2 2 23 23 LEU N N 15 119.398 . . . . . . B 23 LEU N . 19038 1 389 . 2 2 26 26 ALA H H 1 8.138 . . . . . . B 26 ALA H . 19038 1 390 . 2 2 26 26 ALA N N 15 120.858 . . . . . . B 26 ALA N . 19038 1 391 . 2 2 27 27 ALA H H 1 7.030 . . . . . . B 27 ALA H . 19038 1 392 . 2 2 27 27 ALA N N 15 119.558 . . . . . . B 27 ALA N . 19038 1 393 . 2 2 28 28 VAL H H 1 8.419 . . . . . . B 28 VAL H . 19038 1 394 . 2 2 28 28 VAL N N 15 115.905 . . . . . . B 28 VAL N . 19038 1 395 . 2 2 29 29 SER H H 1 7.942 . . . . . . B 29 SER H . 19038 1 396 . 2 2 29 29 SER N N 15 114.624 . . . . . . B 29 SER N . 19038 1 397 . 2 2 30 30 ASN H H 1 7.236 . . . . . . B 30 ASN H . 19038 1 398 . 2 2 30 30 ASN N N 15 117.272 . . . . . . B 30 ASN N . 19038 1 399 . 2 2 31 31 GLY H H 1 7.564 . . . . . . B 31 GLY H . 19038 1 400 . 2 2 31 31 GLY N N 15 106.440 . . . . . . B 31 GLY N . 19038 1 401 . 2 2 32 32 ILE H H 1 7.722 . . . . . . B 32 ILE H . 19038 1 402 . 2 2 32 32 ILE N N 15 121.647 . . . . . . B 32 ILE N . 19038 1 403 . 2 2 33 33 TYR H H 1 7.184 . . . . . . B 33 TYR H . 19038 1 404 . 2 2 33 33 TYR N N 15 121.673 . . . . . . B 33 TYR N . 19038 1 405 . 2 2 35 35 ILE H H 1 7.560 . . . . . . B 35 ILE H . 19038 1 406 . 2 2 35 35 ILE N N 15 120.398 . . . . . . B 35 ILE N . 19038 1 407 . 2 2 51 51 TYR H H 1 9.088 . . . . . . B 51 TYR H . 19038 1 408 . 2 2 51 51 TYR N N 15 117.536 . . . . . . B 51 TYR N . 19038 1 409 . 2 2 52 52 VAL H H 1 8.797 . . . . . . B 52 VAL H . 19038 1 410 . 2 2 52 52 VAL N N 15 127.224 . . . . . . B 52 VAL N . 19038 1 411 . 2 2 53 53 ASN H H 1 8.460 . . . . . . B 53 ASN H . 19038 1 412 . 2 2 53 53 ASN N N 15 127.845 . . . . . . B 53 ASN N . 19038 1 413 . 2 2 54 54 GLU H H 1 9.276 . . . . . . B 54 GLU H . 19038 1 414 . 2 2 54 54 GLU N N 15 124.765 . . . . . . B 54 GLU N . 19038 1 415 . 2 2 55 55 ALA H H 1 8.485 . . . . . . B 55 ALA H . 19038 1 416 . 2 2 55 55 ALA N N 15 121.289 . . . . . . B 55 ALA N . 19038 1 417 . 2 2 56 56 PHE H H 1 8.828 . . . . . . B 56 PHE H . 19038 1 418 . 2 2 56 56 PHE N N 15 113.832 . . . . . . B 56 PHE N . 19038 1 419 . 2 2 57 57 THR H H 1 7.537 . . . . . . B 57 THR H . 19038 1 420 . 2 2 57 57 THR N N 15 113.646 . . . . . . B 57 THR N . 19038 1 421 . 2 2 58 58 ASP H H 1 8.670 . . . . . . B 58 ASP H . 19038 1 422 . 2 2 58 58 ASP N N 15 117.585 . . . . . . B 58 ASP N . 19038 1 423 . 2 2 59 59 LYS H H 1 7.519 . . . . . . B 59 LYS H . 19038 1 424 . 2 2 59 59 LYS N N 15 117.471 . . . . . . B 59 LYS N . 19038 1 425 . 2 2 60 60 VAL H H 1 7.066 . . . . . . B 60 VAL H . 19038 1 426 . 2 2 60 60 VAL N N 15 116.959 . . . . . . B 60 VAL N . 19038 1 427 . 2 2 62 62 ALA H H 1 8.494 . . . . . . B 62 ALA H . 19038 1 428 . 2 2 62 62 ALA N N 15 126.216 . . . . . . B 62 ALA N . 19038 1 429 . 2 2 63 63 ALA H H 1 8.664 . . . . . . B 63 ALA H . 19038 1 430 . 2 2 63 63 ALA N N 15 124.976 . . . . . . B 63 ALA N . 19038 1 431 . 2 2 64 64 ASN H H 1 8.621 . . . . . . B 64 ASN H . 19038 1 432 . 2 2 64 64 ASN N N 15 120.555 . . . . . . B 64 ASN N . 19038 1 433 . 2 2 65 65 GLU H H 1 8.671 . . . . . . B 65 GLU H . 19038 1 434 . 2 2 65 65 GLU N N 15 116.559 . . . . . . B 65 GLU N . 19038 1 435 . 2 2 66 66 ARG H H 1 8.146 . . . . . . B 66 ARG H . 19038 1 436 . 2 2 66 66 ARG N N 15 121.949 . . . . . . B 66 ARG N . 19038 1 437 . 2 2 67 67 GLU H H 1 8.240 . . . . . . B 67 GLU H . 19038 1 438 . 2 2 67 67 GLU N N 15 121.325 . . . . . . B 67 GLU N . 19038 1 439 . 2 2 68 68 ILE H H 1 8.479 . . . . . . B 68 ILE H . 19038 1 440 . 2 2 68 68 ILE N N 15 118.537 . . . . . . B 68 ILE N . 19038 1 441 . 2 2 69 69 GLY H H 1 7.807 . . . . . . B 69 GLY H . 19038 1 442 . 2 2 69 69 GLY N N 15 104.506 . . . . . . B 69 GLY N . 19038 1 443 . 2 2 70 70 MET H H 1 7.648 . . . . . . B 70 MET H . 19038 1 444 . 2 2 70 70 MET N N 15 120.740 . . . . . . B 70 MET N . 19038 1 445 . 2 2 72 72 GLU H H 1 7.023 . . . . . . B 72 GLU H . 19038 1 446 . 2 2 72 72 GLU N N 15 112.782 . . . . . . B 72 GLU N . 19038 1 447 . 2 2 74 74 VAL H H 1 7.231 . . . . . . B 74 VAL H . 19038 1 448 . 2 2 74 74 VAL N N 15 114.703 . . . . . . B 74 VAL N . 19038 1 449 . 2 2 75 75 THR H H 1 8.327 . . . . . . B 75 THR H . 19038 1 450 . 2 2 75 75 THR N N 15 111.893 . . . . . . B 75 THR N . 19038 1 451 . 2 2 76 76 ALA H H 1 7.787 . . . . . . B 76 ALA H . 19038 1 452 . 2 2 76 76 ALA N N 15 124.770 . . . . . . B 76 ALA N . 19038 1 453 . 2 2 77 77 GLU H H 1 8.086 . . . . . . B 77 GLU H . 19038 1 454 . 2 2 77 77 GLU N N 15 116.868 . . . . . . B 77 GLU N . 19038 1 455 . 2 2 78 78 LEU H H 1 8.606 . . . . . . B 78 LEU H . 19038 1 456 . 2 2 78 78 LEU N N 15 130.153 . . . . . . B 78 LEU N . 19038 1 457 . 2 2 79 79 LYS H H 1 9.852 . . . . . . B 79 LYS H . 19038 1 458 . 2 2 79 79 LYS N N 15 129.448 . . . . . . B 79 LYS N . 19038 1 459 . 2 2 81 81 ASN H H 1 8.818 . . . . . . B 81 ASN H . 19038 1 460 . 2 2 81 81 ASN N N 15 110.161 . . . . . . B 81 ASN N . 19038 1 461 . 2 2 82 82 SER H H 1 8.179 . . . . . . B 82 SER H . 19038 1 462 . 2 2 82 82 SER N N 15 121.159 . . . . . . B 82 SER N . 19038 1 463 . 2 2 83 83 ARG H H 1 9.557 . . . . . . B 83 ARG H . 19038 1 464 . 2 2 83 83 ARG N N 15 120.529 . . . . . . B 83 ARG N . 19038 1 465 . 2 2 88 88 ILE H H 1 7.052 . . . . . . B 88 ILE H . 19038 1 466 . 2 2 88 88 ILE N N 15 119.365 . . . . . . B 88 ILE N . 19038 1 467 . 2 2 89 89 ILE H H 1 8.492 . . . . . . B 89 ILE H . 19038 1 468 . 2 2 89 89 ILE N N 15 128.231 . . . . . . B 89 ILE N . 19038 1 469 . 2 2 90 90 MET H H 1 8.301 . . . . . . B 90 MET H . 19038 1 470 . 2 2 90 90 MET N N 15 125.731 . . . . . . B 90 MET N . 19038 1 471 . 2 2 91 91 THR H H 1 7.297 . . . . . . B 91 THR H . 19038 1 472 . 2 2 91 91 THR N N 15 115.502 . . . . . . B 91 THR N . 19038 1 473 . 2 2 93 93 GLU H H 1 8.316 . . . . . . B 93 GLU H . 19038 1 474 . 2 2 93 93 GLU N N 15 116.271 . . . . . . B 93 GLU N . 19038 1 475 . 2 2 94 94 LEU H H 1 7.851 . . . . . . B 94 LEU H . 19038 1 476 . 2 2 94 94 LEU N N 15 117.558 . . . . . . B 94 LEU N . 19038 1 477 . 2 2 95 95 ASP H H 1 7.118 . . . . . . B 95 ASP H . 19038 1 478 . 2 2 95 95 ASP N N 15 117.425 . . . . . . B 95 ASP N . 19038 1 479 . 2 2 96 96 GLY H H 1 9.827 . . . . . . B 96 GLY H . 19038 1 480 . 2 2 96 96 GLY N N 15 118.049 . . . . . . B 96 GLY N . 19038 1 481 . 2 2 97 97 ILE H H 1 8.053 . . . . . . B 97 ILE H . 19038 1 482 . 2 2 97 97 ILE N N 15 121.427 . . . . . . B 97 ILE N . 19038 1 483 . 2 2 99 99 VAL H H 1 8.791 . . . . . . B 99 VAL H . 19038 1 484 . 2 2 99 99 VAL N N 15 118.006 . . . . . . B 99 VAL N . 19038 1 485 . 2 2 100 100 ASP H H 1 8.999 . . . . . . B 100 ASP H . 19038 1 486 . 2 2 100 100 ASP N N 15 124.128 . . . . . . B 100 ASP N . 19038 1 487 . 2 2 101 101 VAL H H 1 9.110 . . . . . . B 101 VAL H . 19038 1 488 . 2 2 101 101 VAL N N 15 124.106 . . . . . . B 101 VAL N . 19038 1 489 . 2 2 103 103 ASP H H 1 8.765 . . . . . . B 103 ASP H . 19038 1 490 . 2 2 103 103 ASP N N 15 118.417 . . . . . . B 103 ASP N . 19038 1 491 . 2 2 105 105 GLN H H 1 8.566 . . . . . . B 105 GLN H . 19038 1 492 . 2 2 105 105 GLN N N 15 118.338 . . . . . . B 105 GLN N . 19038 1 493 . 2 2 106 106 TRP H H 1 7.944 . . . . . . B 106 TRP H . 19038 1 494 . 2 2 106 106 TRP N N 15 126.085 . . . . . . B 106 TRP N . 19038 1 stop_ save_