data_5759 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5759 _Entry.Title ; A model for effector activity in a highly specific biological electron transfer complex: The cytochrome P450cam-putidaredoxin couple ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-31 _Entry.Accession_date 2003-04-07 _Entry.Last_release_date 2004-04-07 _Entry.Original_release_date 2004-04-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Susan Pochapsky . Sondej . 5759 2 Thomas Pochapsky . C. . 5759 3 Julie Wei . W. . 5759 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5759 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 404 5759 '1H chemical shifts' 143 5759 '15N chemical shifts' 143 5759 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-04-07 2003-03-31 original author . 5759 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5759 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22627434 _Citation.DOI . _Citation.PubMed_ID 12741821 _Citation.Full_citation . _Citation.Title ; A Model for Effector Activity in a Highly Specific Biological Electron Transfer Complex: The Cytochrome P450cam-Putidaredoxin Couple ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 19 _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 5649 _Citation.Page_last 5656 _Citation.Year 2003 _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 Susan Pochapsky . Sondej . 5759 1 2 Thomas Pochapsky . C. . 5759 1 3 Julie Wei . W. . 5759 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'electron transfer' 5759 1 NMR 5759 1 TROSY 5759 1 'protein dynamics' 5759 1 'molecular recognition' 5759 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5759 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9542996 _Citation.Full_citation ; Nickerson, D.P. & Wong, L.L. (1997) Protein Engineering 10, 1357-1361. ; _Citation.Title 'The dimerization of Pseudomonas putida cytochrome P450cam: practical consequences and engineering of a monomeric enzyme.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Eng.' _Citation.Journal_name_full 'Protein engineering' _Citation.Journal_volume 10 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0269-2139 _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 1357 _Citation.Page_last 1361 _Citation.Year 1997 _Citation.Details ; Cytochrome P450cam dimerizes via the formation of an intermolecular disulfide bond, complicating the storage and handling of the enzyme, particularly at higher concentrations. The dimeric enzyme is 14% less active than the monomer and forms at a slow but significant rate even at 4 degrees C [k = 1.09 x 10(-3) mM(-1) h(-1)]. To eliminate any ambiguity introduced by dimer formation and to simplify handling and storage of the enzyme, site-directed mutagenesis was used to identify C334 as the single cysteine residue responsible for the formation of the disulfide linkage and to engineer a monomeric enzyme by substituting an alanine in its place. The C334A mutant is identical with the wild-type P450cam monomer in terms of optical spectra, camphor binding and turnover activity, but shows no evidence of dimerization and aggregation even at millimolar concentrations. Preliminary 1H NMR investigations also indicate a significant improvement in the quality of spectra obtained with this mutant. (C334A)P450cam is therefore proposed as an alternative to the wild-type enzyme-a base mutant otherwise identical with the wild-type but with improved handling characteristics. ; 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 'D. P.' Nickerson D. P. . 5759 2 2 'L. L.' Wong L. L. . 5759 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CYP101 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CYP101 _Assembly.Entry_ID 5759 _Assembly.ID 1 _Assembly.Name 'cytochrome P450cam' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 yes _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5759 1 stop_ 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 'cytochrome P450cam' 1 $CYP101 . . . native . . . . . 5759 1 2 Heme 2 $HEM . . . native . . . . . 5759 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome P450cam' system 5759 1 CYP101 abbreviation 5759 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'camphor hydroxylase' 5759 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CYP101 _Entity.Sf_category entity _Entity.Sf_framecode CYP101 _Entity.Entry_ID 5759 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome P450cam' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TTETIQSNANLAPLPPHVPE HLVFDFDMYNPSNLSAGVQE AWAVLQESNVPDLVWTRCNG GHWIATRGQLIREAYEDYRH FSSECPFIPREAGEAYDFIP TSMDPPEQRQFRALANQVVG MPVVDKLENRIQELACSLIE SLRPQGQCNFTEDYAEPFPI RIFMLLAGLPEEDIPHLKYL TDQMTRPDGSMTFAEAKEAL YDYLIPIIEQRRQKPGTDAI SIVANGQVNGRPITSDEAKR MCGLLLVGGLDTVVNFLSFS MEFLAKSPEHRQELIERPER IPAACEELLRRFSLVADGRI LTSDYEFHGVQLKKGDQILL PQMLSGLDERENAAPMHVDF SRQKVSHTTFGHGSHLCLGQ HLARREIIVTLKEWLTRIPD FSIAPGAQIQHKSGIVSGVQ ALPLVWDPATTKAV ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 414 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 no BMRB 16753 . P450cam . . . . . 100.00 414 99.52 99.76 0.00e+00 . . . . 5759 1 2 no BMRB 17415 . entity_1 . . . . . 97.83 405 99.75 99.75 0.00e+00 . . . . 5759 1 3 no BMRB 19038 . entity_1 . . . . . 97.58 404 99.50 99.75 0.00e+00 . . . . 5759 1 4 no PDB 1AKD . "Cytochrome P450cam From Pseudomonas Putida, Complexed With 1s-Camphor" . . . . . 100.00 414 99.52 99.76 0.00e+00 . . . . 5759 1 5 no PDB 1C8J . "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96F)" . . . . . 100.00 414 99.28 99.76 0.00e+00 . . . . 5759 1 6 no PDB 1CP4 . "Formation, Crystal Structure, And Rearrangement Of A Cytochrome P450-Cam Iron-Phenyl Complex" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 7 no PDB 1DZ4 . "Ferric P450cam From Pseudomonas Putida" . . . . . 100.00 414 99.52 99.76 0.00e+00 . . . . 5759 1 8 no PDB 1DZ6 . "Ferrous P450cam From Pseudomonas Putida" . . . . . 100.00 414 99.52 99.76 0.00e+00 . . . . 5759 1 9 no PDB 1DZ8 . "Oxygen Complex Of P450cam From Pseudomonas Putida" . . . . . 100.00 414 99.52 99.76 0.00e+00 . . . . 5759 1 10 no PDB 1DZ9 . "Putative Oxo Complex Of P450cam From Pseudomonas Putida" . . . . . 100.00 414 99.52 99.76 0.00e+00 . . . . 5759 1 11 no PDB 1GEB . "X-Ray Crystal Structure And Catalytic Properties Of Thr252ile Mutant Of Cytochrome P450cam" . . . . . 100.00 415 99.52 99.52 0.00e+00 . . . . 5759 1 12 no PDB 1GEK . "Structural Characterization Of N-Butyl-Isocyanide Complexes Of Cytochromes P450nor And P450cam" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 13 no PDB 1GEM . "Structural Characterization Of N-Butyl-Isocyanide Complexes Of Cytochromes P450nor And P450cam" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 14 no PDB 1GJM . "Covalent Attachment Of An Electroactive Sulphydryl Reagent In The Active Site Of Cytochrome P450cam" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 15 no PDB 1IWI . "Putidaredoxin-Binding Stablilizes An Active Conformer Of Cytochrome P450cam In Its Reduced State; Crystal Structure Of Cytochro" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 16 no PDB 1IWJ . "Putidaredoxin-Binding Stablilizes An Active Conformer Of Cytochrome P450cam In Its Reduced State; Crystal Structure Of Mutant(1" . . . . . 100.00 415 99.52 99.76 0.00e+00 . . . . 5759 1 17 no PDB 1IWK . "Putidaredoxin-Binding Stablilizes An Active Conformer Of Cytochrome P450cam In Its Reduced State; Crystal Structure Of Mutant(1" . . . . . 100.00 415 99.52 99.76 0.00e+00 . . . . 5759 1 18 no PDB 1J51 . "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FV247LC334A) WITH 1,3,5-Trichlorobenzene" . . . . . 100.00 414 99.28 100.00 0.00e+00 . . . . 5759 1 19 no PDB 1K2O . "Cytochrome P450cam With Bound Bis(2,2'-Bipyridine)-(5-Methyl-2-2'- Bipyridine)-C2-Adamantane Ruthenium (Ii)" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 20 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 99.76 99.76 0.00e+00 . . . . 5759 1 21 no PDB 1MPW . "Molecular Recognition In (+)-a-pinene Oxidation By Cytochrome P450cam" . . . . . 100.00 414 99.28 100.00 0.00e+00 . . . . 5759 1 22 no PDB 1NOO . "Cytochrome P450-Cam Complexed With 5-Exo-Hydroxycamphor" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 23 no PDB 1O76 . "Cyanide Complex Of P450cam From Pseudomonas Putida" . . . . . 100.00 414 99.52 99.76 0.00e+00 . . . . 5759 1 24 no PDB 1P2Y . "Crystal Structure Of Cytochrome P450cam In Complex With (S)- (-)-Nicotine" . . . . . 100.00 420 99.76 99.76 0.00e+00 . . . . 5759 1 25 no PDB 1P7R . "Crystal Structure Of Reduced, Co-Exposed Complex Of Cytochrome P450cam With (S)-(-)-Nicotine" . . . . . 100.00 420 99.76 99.76 0.00e+00 . . . . 5759 1 26 no PDB 1PHA . "Inhibitor-Induced Conformational Change In Cytochrome P450- Cam" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 27 no PDB 1PHB . "Inhibitor-Induced Conformational Change In Cytochrome P450- Cam" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 28 no PDB 1PHC . "Crystal Structure Of Substrate-free Pseudomonas Putida Cytochrome P450" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 29 no PDB 1PHD . "Crystal Structures Of Metyrapone-And Phenylimidazole-Inhibited Complexes Of Cytochrome P450-Cam" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 30 no PDB 1PHE . "Crystal Structures Of Metyrapone-And Phenylimidazole-Inhibited Complexes Of Cytochrome P450-Cam" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 31 no PDB 1PHF . "Crystal Structures Of Metyrapone-And Phenylimidazole- Inhibited Complexes Of Cytochrome P450-Cam" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 32 no PDB 1PHG . "Crystal Structures Of Metyrapone-And Phenylimidazole- Inhibited Complexes Of Cytochrome P450-Cam" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 33 no PDB 1QMQ . "Optical Detection Of Cytochrome P450 By Sensitizer-Linked Substrates" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 34 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 99.76 99.76 0.00e+00 . . . . 5759 1 35 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 99.76 99.76 0.00e+00 . . . . 5759 1 36 no PDB 1T85 . "Crystal Structure Of The Ferrous Co-Bound Cytochrome P450cam Mutant (L358pC334A)" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 37 no PDB 1T86 . "Crystal Structure Of The Ferrous Cytochrome P450cam Mutant (L358pC334A)" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 38 no PDB 1T87 . "Crystal Structure Of The Ferrous Co-Bound Cytochrome P450cam (C334a)" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 39 no PDB 1T88 . "Crystal Structure Of The Ferrous Cytochrome P450cam (C334a)" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 40 no PDB 1UYU . "Xenon Complex Of Wildtype P450cam From Pseudomonas Putida" . . . . . 100.00 414 99.52 99.76 0.00e+00 . . . . 5759 1 41 no PDB 1YRC . "X-ray Crystal Structure Of Hydrogenated Cytochrome P450cam" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 42 no PDB 1YRD . "X-Ray Crystal Structure Of Perdeuterated Cytochrome P450cam" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 43 no PDB 2A1M . "Crystal Structure Of Ferrous Dioxygen Complex Of Wild-Type Cytochrome P450cam" . . . . . 100.00 415 100.00 100.00 0.00e+00 . . . . 5759 1 44 no PDB 2A1N . "Crystal Structure Of Ferrous Dioxygen Complex Of D251n Cytochrome P450cam" . . . . . 100.00 415 99.76 100.00 0.00e+00 . . . . 5759 1 45 no PDB 2A1O . "Crystal Structure Of Ferrous Dioxygen Complex Of T252a Cytochrome P450cam" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 46 no PDB 2CP4 . "Crystal Structure Of The Cytochrome P450-Cam Active Site Mutant Thr252ala" . . . . . 100.00 414 99.52 99.52 0.00e+00 . . . . 5759 1 47 no PDB 2CPP . "High-Resolution Crystal Structure Of Cytochrome P450-Cam" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 48 no PDB 2FE6 . "P450cam From Pseudomonas Putida Reconstituted With Manganic Protoporphyrin Ix" . . . . . 100.00 421 99.76 99.76 0.00e+00 . . . . 5759 1 49 no PDB 2FER . "P450cam From Pseudomonas Putida Reconstituted With Manganic Protoporphyrin Ix" . . . . . 97.83 411 99.75 99.75 0.00e+00 . . . . 5759 1 50 no PDB 2FEU . "P450cam From Pseudomonas Putida Reconstituted With Manganic Protoporphyrin Ix" . . . . . 97.83 411 99.75 99.75 0.00e+00 . . . . 5759 1 51 no PDB 2FRZ . "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FV247LC334A)" . . . . . 100.00 414 99.28 100.00 0.00e+00 . . . . 5759 1 52 no PDB 2GQX . "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FL244AV247LC334A) WITH PENTACHLOROBENZENE" . . . . . 97.83 405 99.01 99.75 0.00e+00 . . . . 5759 1 53 no PDB 2GR6 . "Crystal Structure Of Cytochrome P450cam Mutant (F87wY96FL244AV247LC334A)" . . . . . 97.83 405 99.01 99.75 0.00e+00 . . . . 5759 1 54 no PDB 2H7Q . "Cytochrome P450cam Complexed With Imidazole" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 55 no PDB 2H7R . "L244a Mutant Of Cytochrome P450cam Complexed With Imidazole" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 56 no PDB 2H7S . "L244a Mutant Of Cytochrome P450cam" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 57 no PDB 2L8M . "Reduced And Co-Bound Cytochrome P450cam (Cyp101a1)" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 58 no PDB 2LQD . "Reduced And Co-Bound Cytochrome P450cam (Cyp101a1)" . . . . . 97.83 405 99.75 99.75 0.00e+00 . . . . 5759 1 59 no PDB 2M56 . "The Structure Of The Complex Of Cytochrome P450cam And Its Electron Donor Putidaredoxin Determined By Paramagnetic Nmr Spectros" . . . . . 97.58 404 99.50 99.75 0.00e+00 . . . . 5759 1 60 no PDB 2QBL . "Crystal Structure Of Ferric G248t Cytochrome P450cam" . . . . . 100.00 421 99.52 99.52 0.00e+00 . . . . 5759 1 61 no PDB 2QBM . "Crystal Structure Of The P450cam G248t Mutant In The Cyanide Bound State" . . . . . 100.00 421 99.52 99.52 0.00e+00 . . . . 5759 1 62 no PDB 2QBN . "Crystal Structure Of Ferric G248v Cytochrome P450cam" . . . . . 100.00 421 99.52 99.52 0.00e+00 . . . . 5759 1 63 no PDB 2QBO . "Crystal Structure Of The P450cam G248v Mutant In The Cyanide Bound State" . . . . . 100.00 421 99.52 99.52 0.00e+00 . . . . 5759 1 64 no PDB 2Z97 . "Crystal Structure Of Ferric Cytochrome P450cam Reconstituted With 7- Methyl-7-Depropionated Hemin" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 65 no PDB 2ZAW . "Crystal Structure Of Ferric Cytochrome P450cam Reconstituted With 6- Methyl-6-Depropionated Hemin" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 66 no PDB 2ZAX . "Crystal Structure Of Ferric Cytochrome P450cam" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 67 no PDB 2ZUH . "Crystal Structure Of Camphor-Soaked Ferric Cytochrome P450cam Mutant (D297a)" . . . . . 100.00 415 99.52 99.52 0.00e+00 . . . . 5759 1 68 no PDB 2ZUI . "Crystal Structure Of Camphor-Soaked Ferric Cytochrome P450cam Mutant (D297n)" . . . . . 100.00 415 99.52 99.76 0.00e+00 . . . . 5759 1 69 no PDB 2ZUJ . "Crystal Structure Of Camphor-Soaked Ferric Cytochrome P450cam Mutant(D297l)" . . . . . 100.00 415 99.52 99.52 0.00e+00 . . . . 5759 1 70 no PDB 2ZWT . "Crystal Structure Of Ferric Cytochrome P450cam" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 71 no PDB 2ZWU . "Crystal Structure Of Camphor Soaked Ferric Cytochrome P450cam" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 72 no PDB 3CP4 . "Crystal Structure Of The Cytochrome P450-Cam Active Site Mutant Thr252ala" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 73 no PDB 3CPP . "Crystal Structure Of The Carbon Monoxy-Substrate-Cytochrome P450-Cam Ternary Complex" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 74 no PDB 3FWF . "Ferric Camphor Bound Cytochrome P450cam Containing A Selenocysteine As The 5th Heme Ligand, Monoclinic Crystal Form" . . . . . 97.83 405 98.77 99.26 0.00e+00 . . . . 5759 1 75 no PDB 3FWG . "Ferric Camphor Bound Cytochrome P450cam, Arg365leu, Glu366gln, Monoclinic Crystal Form" . . . . . 97.83 405 99.01 99.51 0.00e+00 . . . . 5759 1 76 no PDB 3FWI . "Ferric Camphor Bound Cytochrome P450cam Containing A Selenocysteine As The 5th Heme Ligand, Tetragonal Crystal Form" . . . . . 97.83 405 99.01 99.26 0.00e+00 . . . . 5759 1 77 no PDB 3FWJ . "Ferric Camphor Bound Cytochrome P450cam Containing A Selenocysteine As The 5th Heme Ligand, Orthorombic Crystal Form" . . . . . 97.83 405 99.01 99.26 0.00e+00 . . . . 5759 1 78 no PDB 3L61 . "Crystal Structure Of Substrate-Free P450cam At 200 Mm [k+]" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 79 no PDB 3L62 . "Crystal Structure Of Substrate-Free P450cam At Low [k+]" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 80 no PDB 3L63 . "Crystal Structure Of Camphor-Bound P450cam At Low [k+]" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 81 no PDB 3OIA . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-C8gluetg-Bio" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 82 no PDB 3OL5 . "Crystal Structure Of Cytochrome P450cam Crystallized With A Tethered Substrate Analog 3oh-Adac1-C8-Dans" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 83 no PDB 3P6M . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-C8-Dans" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 84 no PDB 3P6N . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-C8-Dans" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 85 no PDB 3P6O . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-Etg-Dans" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 86 no PDB 3P6P . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac1-C6-Bio" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 87 no PDB 3P6Q . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac2-Etg-Boc" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 88 no PDB 3P6R . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog 3oh-Adac1-Etg-Boc" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 89 no PDB 3P6S . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac2-C8-Dans" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 90 no PDB 3P6T . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac2-C8-Dans" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 91 no PDB 3P6U . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac3-C6-Dans" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 92 no PDB 3P6V . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog 3et-Adac1-Etg-Boc" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 93 no PDB 3P6W . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac3-Etg-Boc" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 94 no PDB 3P6X . "Crystal Structure Of Cytochrome P450cam Crystallized In The Presence Of A Tethered Substrate Analog Adac3-C8-Dans" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 95 no PDB 3W9C . "Crystal Structure Of The Electron Transfer Complex Of Cytochrome P450cam With Putidaredoxin" . . . . . 100.00 416 99.52 99.52 0.00e+00 . . . . 5759 1 96 no PDB 4CP4 . "Crystal Structure Of The Cytochrome P450-Cam Active Site Mutant Thr252ala" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 97 no PDB 4CPP . "Crystal Structures Of Cytochrome P450-Cam Complexed With Camphane, Thiocamphor, And Adamantane: Factors Controlling P450 Substr" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 98 no PDB 4EK1 . "Crystal Structure Of Electron-Spin Labeled Cytochrome P450cam" . . . . . 100.00 414 98.55 98.55 0.00e+00 . . . . 5759 1 99 no PDB 4G3R . "Crystal Structure Of Nitrosyl Cytochrome P450cam" . . . . . 100.00 414 100.00 100.00 0.00e+00 . . . . 5759 1 100 no PDB 4JWS . "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" . . . . . 100.00 415 98.79 98.79 0.00e+00 . . . . 5759 1 101 no PDB 4JWU . "Crystal Structure Of Cytochrome P450cam-putidaredoxin Complex" . . . . . 100.00 415 98.79 98.79 0.00e+00 . . . . 5759 1 102 no PDB 4JX1 . "Crystal Structure Of Reduced Cytochrome P450cam-putidaredoxin Complex Bound To Camphor And 5-exo-hydroxycamphor" . . . . . 100.00 415 98.79 98.79 0.00e+00 . . . . 5759 1 103 no PDB 4KKY . "Crystal Structure Of N-(1-pyrene)acetamide Labeled P450cam In Substrate Bound Form" . . . . . 99.76 413 98.55 98.55 0.00e+00 . . . . 5759 1 104 no PDB 4L49 . "Structure Of L358a Mutant Of P450cam Bound To Camphor" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 105 no PDB 4L4A . "Structure Of L358a/k178g Mutant Of P450cam Bound To Camphor" . . . . . 100.00 415 99.52 99.52 0.00e+00 . . . . 5759 1 106 no PDB 4L4B . "Structure Of L358a/k178g/d182n Mutant Of P450cam Bound To Camphor" . . . . . 100.00 415 99.28 99.52 0.00e+00 . . . . 5759 1 107 no PDB 4L4C . "Structure Of L358p/k178g Mutant Of P450cam Bound To Camphor" . . . . . 100.00 415 99.52 99.52 0.00e+00 . . . . 5759 1 108 no PDB 4L4D . "Structure Of Cyanide And Camphor Bound P450cam Mutant L358a" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 109 no PDB 4L4E . "Structure Of Cyanide And Camphor Bound P450cam Mutant L358a/k178g" . . . . . 100.00 415 99.52 99.52 0.00e+00 . . . . 5759 1 110 no PDB 4L4F . "Structure Of Cyanide And Camphor Bound P450cam Mutant L358a/k178g/d182n" . . . . . 100.00 415 99.28 99.52 0.00e+00 . . . . 5759 1 111 no PDB 4L4G . "Structure Of Cyanide And Camphor Bound P450cam Mutant L358p/k178g" . . . . . 100.00 415 99.52 99.52 0.00e+00 . . . . 5759 1 112 no PDB 5CP4 . "Cryogenic Structure Of P450cam" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 113 no PDB 5CPP . "The Structural Basis For Substrate-Induced Changes In Redox Potential And Spin Equilibrium In Cytochrome P-450(Cam)" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 114 no PDB 6CP4 . "P450cam D251n Mutant" . . . . . 100.00 414 99.52 99.76 0.00e+00 . . . . 5759 1 115 no PDB 6CPP . "Crystal Structures Of Cytochrome P450-Cam Complexed With Camphane, Thiocamphor, And Adamantane: Factors Controlling P450 Substr" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 116 no PDB 7CPP . "The Structural Basis For Substrate-Induced Changes In Redox Potential And Spin Equilibrium In Cytochrome P450(Cam)" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 117 no PDB 8CPP . "Crystal Structures Of Cytochrome P450-Cam Complexed With Camphane, Thiocamphor, And Adamantane: Factors Controlling P450 Substr" . . . . . 100.00 414 99.76 99.76 0.00e+00 . . . . 5759 1 118 no DBJ BAN13286 . "cytochrome P-450cam [Pseudomonas putida]" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 119 no GB AAA25760 . "cytochrome P-450-cam [Pseudomonas putida]" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 120 no REF WP_032492633 . "cytochrome P-450cam [Pseudomonas putida]" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 121 no REF YP_009083112 . "cytochrome P-450cam [Pseudomonas putida]" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 122 no SP P00183 . "RecName: Full=Camphor 5-monooxygenase; AltName: Full=Cytochrome P450-cam; Short=Cytochrome P450cam [Pseudomonas putida]" . . . . . 100.00 415 99.76 99.76 0.00e+00 . . . . 5759 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome P450cam' common 5759 1 C334A variant 5759 1 CYP101 abbreviation 5759 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 . THR . 5759 1 2 . THR . 5759 1 3 . GLU . 5759 1 4 . THR . 5759 1 5 . ILE . 5759 1 6 . GLN . 5759 1 7 . SER . 5759 1 8 . ASN . 5759 1 9 . ALA . 5759 1 10 . ASN . 5759 1 11 . LEU . 5759 1 12 . ALA . 5759 1 13 . PRO . 5759 1 14 . LEU . 5759 1 15 . PRO . 5759 1 16 . PRO . 5759 1 17 . HIS . 5759 1 18 . VAL . 5759 1 19 . PRO . 5759 1 20 . GLU . 5759 1 21 . HIS . 5759 1 22 . LEU . 5759 1 23 . VAL . 5759 1 24 . PHE . 5759 1 25 . ASP . 5759 1 26 . PHE . 5759 1 27 . ASP . 5759 1 28 . MET . 5759 1 29 . TYR . 5759 1 30 . ASN . 5759 1 31 . PRO . 5759 1 32 . SER . 5759 1 33 . ASN . 5759 1 34 . LEU . 5759 1 35 . SER . 5759 1 36 . ALA . 5759 1 37 . GLY . 5759 1 38 . VAL . 5759 1 39 . GLN . 5759 1 40 . GLU . 5759 1 41 . ALA . 5759 1 42 . TRP . 5759 1 43 . ALA . 5759 1 44 . VAL . 5759 1 45 . LEU . 5759 1 46 . GLN . 5759 1 47 . GLU . 5759 1 48 . SER . 5759 1 49 . ASN . 5759 1 50 . VAL . 5759 1 51 . PRO . 5759 1 52 . ASP . 5759 1 53 . LEU . 5759 1 54 . VAL . 5759 1 55 . TRP . 5759 1 56 . THR . 5759 1 57 . ARG . 5759 1 58 . CYS . 5759 1 59 . ASN . 5759 1 60 . GLY . 5759 1 61 . GLY . 5759 1 62 . HIS . 5759 1 63 . TRP . 5759 1 64 . ILE . 5759 1 65 . ALA . 5759 1 66 . THR . 5759 1 67 . ARG . 5759 1 68 . GLY . 5759 1 69 . GLN . 5759 1 70 . LEU . 5759 1 71 . ILE . 5759 1 72 . ARG . 5759 1 73 . GLU . 5759 1 74 . ALA . 5759 1 75 . TYR . 5759 1 76 . GLU . 5759 1 77 . ASP . 5759 1 78 . TYR . 5759 1 79 . ARG . 5759 1 80 . HIS . 5759 1 81 . PHE . 5759 1 82 . SER . 5759 1 83 . SER . 5759 1 84 . GLU . 5759 1 85 . CYS . 5759 1 86 . PRO . 5759 1 87 . PHE . 5759 1 88 . ILE . 5759 1 89 . PRO . 5759 1 90 . ARG . 5759 1 91 . GLU . 5759 1 92 . ALA . 5759 1 93 . GLY . 5759 1 94 . GLU . 5759 1 95 . ALA . 5759 1 96 . TYR . 5759 1 97 . ASP . 5759 1 98 . PHE . 5759 1 99 . ILE . 5759 1 100 . PRO . 5759 1 101 . THR . 5759 1 102 . SER . 5759 1 103 . MET . 5759 1 104 . ASP . 5759 1 105 . PRO . 5759 1 106 . PRO . 5759 1 107 . GLU . 5759 1 108 . GLN . 5759 1 109 . ARG . 5759 1 110 . GLN . 5759 1 111 . PHE . 5759 1 112 . ARG . 5759 1 113 . ALA . 5759 1 114 . LEU . 5759 1 115 . ALA . 5759 1 116 . ASN . 5759 1 117 . GLN . 5759 1 118 . VAL . 5759 1 119 . VAL . 5759 1 120 . GLY . 5759 1 121 . MET . 5759 1 122 . PRO . 5759 1 123 . VAL . 5759 1 124 . VAL . 5759 1 125 . ASP . 5759 1 126 . LYS . 5759 1 127 . LEU . 5759 1 128 . GLU . 5759 1 129 . ASN . 5759 1 130 . ARG . 5759 1 131 . ILE . 5759 1 132 . GLN . 5759 1 133 . GLU . 5759 1 134 . LEU . 5759 1 135 . ALA . 5759 1 136 . CYS . 5759 1 137 . SER . 5759 1 138 . LEU . 5759 1 139 . ILE . 5759 1 140 . GLU . 5759 1 141 . SER . 5759 1 142 . LEU . 5759 1 143 . ARG . 5759 1 144 . PRO . 5759 1 145 . GLN . 5759 1 146 . GLY . 5759 1 147 . GLN . 5759 1 148 . CYS . 5759 1 149 . ASN . 5759 1 150 . PHE . 5759 1 151 . THR . 5759 1 152 . GLU . 5759 1 153 . ASP . 5759 1 154 . TYR . 5759 1 155 . ALA . 5759 1 156 . GLU . 5759 1 157 . PRO . 5759 1 158 . PHE . 5759 1 159 . PRO . 5759 1 160 . ILE . 5759 1 161 . ARG . 5759 1 162 . ILE . 5759 1 163 . PHE . 5759 1 164 . MET . 5759 1 165 . LEU . 5759 1 166 . LEU . 5759 1 167 . ALA . 5759 1 168 . GLY . 5759 1 169 . LEU . 5759 1 170 . PRO . 5759 1 171 . GLU . 5759 1 172 . GLU . 5759 1 173 . ASP . 5759 1 174 . ILE . 5759 1 175 . PRO . 5759 1 176 . HIS . 5759 1 177 . LEU . 5759 1 178 . LYS . 5759 1 179 . TYR . 5759 1 180 . LEU . 5759 1 181 . THR . 5759 1 182 . ASP . 5759 1 183 . GLN . 5759 1 184 . MET . 5759 1 185 . THR . 5759 1 186 . ARG . 5759 1 187 . PRO . 5759 1 188 . ASP . 5759 1 189 . GLY . 5759 1 190 . SER . 5759 1 191 . MET . 5759 1 192 . THR . 5759 1 193 . PHE . 5759 1 194 . ALA . 5759 1 195 . GLU . 5759 1 196 . ALA . 5759 1 197 . LYS . 5759 1 198 . GLU . 5759 1 199 . ALA . 5759 1 200 . LEU . 5759 1 201 . TYR . 5759 1 202 . ASP . 5759 1 203 . TYR . 5759 1 204 . LEU . 5759 1 205 . ILE . 5759 1 206 . PRO . 5759 1 207 . ILE . 5759 1 208 . ILE . 5759 1 209 . GLU . 5759 1 210 . GLN . 5759 1 211 . ARG . 5759 1 212 . ARG . 5759 1 213 . GLN . 5759 1 214 . LYS . 5759 1 215 . PRO . 5759 1 216 . GLY . 5759 1 217 . THR . 5759 1 218 . ASP . 5759 1 219 . ALA . 5759 1 220 . ILE . 5759 1 221 . SER . 5759 1 222 . ILE . 5759 1 223 . VAL . 5759 1 224 . ALA . 5759 1 225 . ASN . 5759 1 226 . GLY . 5759 1 227 . GLN . 5759 1 228 . VAL . 5759 1 229 . ASN . 5759 1 230 . GLY . 5759 1 231 . ARG . 5759 1 232 . PRO . 5759 1 233 . ILE . 5759 1 234 . THR . 5759 1 235 . SER . 5759 1 236 . ASP . 5759 1 237 . GLU . 5759 1 238 . ALA . 5759 1 239 . LYS . 5759 1 240 . ARG . 5759 1 241 . MET . 5759 1 242 . CYS . 5759 1 243 . GLY . 5759 1 244 . LEU . 5759 1 245 . LEU . 5759 1 246 . LEU . 5759 1 247 . VAL . 5759 1 248 . GLY . 5759 1 249 . GLY . 5759 1 250 . LEU . 5759 1 251 . ASP . 5759 1 252 . THR . 5759 1 253 . VAL . 5759 1 254 . VAL . 5759 1 255 . ASN . 5759 1 256 . PHE . 5759 1 257 . LEU . 5759 1 258 . SER . 5759 1 259 . PHE . 5759 1 260 . SER . 5759 1 261 . MET . 5759 1 262 . GLU . 5759 1 263 . PHE . 5759 1 264 . LEU . 5759 1 265 . ALA . 5759 1 266 . LYS . 5759 1 267 . SER . 5759 1 268 . PRO . 5759 1 269 . GLU . 5759 1 270 . HIS . 5759 1 271 . ARG . 5759 1 272 . GLN . 5759 1 273 . GLU . 5759 1 274 . LEU . 5759 1 275 . ILE . 5759 1 276 . GLU . 5759 1 277 . ARG . 5759 1 278 . PRO . 5759 1 279 . GLU . 5759 1 280 . ARG . 5759 1 281 . ILE . 5759 1 282 . PRO . 5759 1 283 . ALA . 5759 1 284 . ALA . 5759 1 285 . CYS . 5759 1 286 . GLU . 5759 1 287 . GLU . 5759 1 288 . LEU . 5759 1 289 . LEU . 5759 1 290 . ARG . 5759 1 291 . ARG . 5759 1 292 . PHE . 5759 1 293 . SER . 5759 1 294 . LEU . 5759 1 295 . VAL . 5759 1 296 . ALA . 5759 1 297 . ASP . 5759 1 298 . GLY . 5759 1 299 . ARG . 5759 1 300 . ILE . 5759 1 301 . LEU . 5759 1 302 . THR . 5759 1 303 . SER . 5759 1 304 . ASP . 5759 1 305 . TYR . 5759 1 306 . GLU . 5759 1 307 . PHE . 5759 1 308 . HIS . 5759 1 309 . GLY . 5759 1 310 . VAL . 5759 1 311 . GLN . 5759 1 312 . LEU . 5759 1 313 . LYS . 5759 1 314 . LYS . 5759 1 315 . GLY . 5759 1 316 . ASP . 5759 1 317 . GLN . 5759 1 318 . ILE . 5759 1 319 . LEU . 5759 1 320 . LEU . 5759 1 321 . PRO . 5759 1 322 . GLN . 5759 1 323 . MET . 5759 1 324 . LEU . 5759 1 325 . SER . 5759 1 326 . GLY . 5759 1 327 . LEU . 5759 1 328 . ASP . 5759 1 329 . GLU . 5759 1 330 . ARG . 5759 1 331 . GLU . 5759 1 332 . ASN . 5759 1 333 . ALA . 5759 1 334 . ALA . 5759 1 335 . PRO . 5759 1 336 . MET . 5759 1 337 . HIS . 5759 1 338 . VAL . 5759 1 339 . ASP . 5759 1 340 . PHE . 5759 1 341 . SER . 5759 1 342 . ARG . 5759 1 343 . GLN . 5759 1 344 . LYS . 5759 1 345 . VAL . 5759 1 346 . SER . 5759 1 347 . HIS . 5759 1 348 . THR . 5759 1 349 . THR . 5759 1 350 . PHE . 5759 1 351 . GLY . 5759 1 352 . HIS . 5759 1 353 . GLY . 5759 1 354 . SER . 5759 1 355 . HIS . 5759 1 356 . LEU . 5759 1 357 . CYS . 5759 1 358 . LEU . 5759 1 359 . GLY . 5759 1 360 . GLN . 5759 1 361 . HIS . 5759 1 362 . LEU . 5759 1 363 . ALA . 5759 1 364 . ARG . 5759 1 365 . ARG . 5759 1 366 . GLU . 5759 1 367 . ILE . 5759 1 368 . ILE . 5759 1 369 . VAL . 5759 1 370 . THR . 5759 1 371 . LEU . 5759 1 372 . LYS . 5759 1 373 . GLU . 5759 1 374 . TRP . 5759 1 375 . LEU . 5759 1 376 . THR . 5759 1 377 . ARG . 5759 1 378 . ILE . 5759 1 379 . PRO . 5759 1 380 . ASP . 5759 1 381 . PHE . 5759 1 382 . SER . 5759 1 383 . ILE . 5759 1 384 . ALA . 5759 1 385 . PRO . 5759 1 386 . GLY . 5759 1 387 . ALA . 5759 1 388 . GLN . 5759 1 389 . ILE . 5759 1 390 . GLN . 5759 1 391 . HIS . 5759 1 392 . LYS . 5759 1 393 . SER . 5759 1 394 . GLY . 5759 1 395 . ILE . 5759 1 396 . VAL . 5759 1 397 . SER . 5759 1 398 . GLY . 5759 1 399 . VAL . 5759 1 400 . GLN . 5759 1 401 . ALA . 5759 1 402 . LEU . 5759 1 403 . PRO . 5759 1 404 . LEU . 5759 1 405 . VAL . 5759 1 406 . TRP . 5759 1 407 . ASP . 5759 1 408 . PRO . 5759 1 409 . ALA . 5759 1 410 . THR . 5759 1 411 . THR . 5759 1 412 . LYS . 5759 1 413 . ALA . 5759 1 414 . VAL . 5759 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 . THR 1 1 5759 1 . THR 2 2 5759 1 . GLU 3 3 5759 1 . THR 4 4 5759 1 . ILE 5 5 5759 1 . GLN 6 6 5759 1 . SER 7 7 5759 1 . ASN 8 8 5759 1 . ALA 9 9 5759 1 . ASN 10 10 5759 1 . LEU 11 11 5759 1 . ALA 12 12 5759 1 . PRO 13 13 5759 1 . LEU 14 14 5759 1 . PRO 15 15 5759 1 . PRO 16 16 5759 1 . HIS 17 17 5759 1 . VAL 18 18 5759 1 . PRO 19 19 5759 1 . GLU 20 20 5759 1 . HIS 21 21 5759 1 . LEU 22 22 5759 1 . VAL 23 23 5759 1 . PHE 24 24 5759 1 . ASP 25 25 5759 1 . PHE 26 26 5759 1 . ASP 27 27 5759 1 . MET 28 28 5759 1 . TYR 29 29 5759 1 . ASN 30 30 5759 1 . PRO 31 31 5759 1 . SER 32 32 5759 1 . ASN 33 33 5759 1 . LEU 34 34 5759 1 . SER 35 35 5759 1 . ALA 36 36 5759 1 . GLY 37 37 5759 1 . VAL 38 38 5759 1 . GLN 39 39 5759 1 . GLU 40 40 5759 1 . ALA 41 41 5759 1 . TRP 42 42 5759 1 . ALA 43 43 5759 1 . VAL 44 44 5759 1 . LEU 45 45 5759 1 . GLN 46 46 5759 1 . GLU 47 47 5759 1 . SER 48 48 5759 1 . ASN 49 49 5759 1 . VAL 50 50 5759 1 . PRO 51 51 5759 1 . ASP 52 52 5759 1 . LEU 53 53 5759 1 . VAL 54 54 5759 1 . TRP 55 55 5759 1 . THR 56 56 5759 1 . ARG 57 57 5759 1 . CYS 58 58 5759 1 . ASN 59 59 5759 1 . GLY 60 60 5759 1 . GLY 61 61 5759 1 . HIS 62 62 5759 1 . TRP 63 63 5759 1 . ILE 64 64 5759 1 . ALA 65 65 5759 1 . THR 66 66 5759 1 . ARG 67 67 5759 1 . GLY 68 68 5759 1 . GLN 69 69 5759 1 . LEU 70 70 5759 1 . ILE 71 71 5759 1 . ARG 72 72 5759 1 . GLU 73 73 5759 1 . ALA 74 74 5759 1 . TYR 75 75 5759 1 . GLU 76 76 5759 1 . ASP 77 77 5759 1 . TYR 78 78 5759 1 . ARG 79 79 5759 1 . HIS 80 80 5759 1 . PHE 81 81 5759 1 . SER 82 82 5759 1 . SER 83 83 5759 1 . GLU 84 84 5759 1 . CYS 85 85 5759 1 . PRO 86 86 5759 1 . PHE 87 87 5759 1 . ILE 88 88 5759 1 . PRO 89 89 5759 1 . ARG 90 90 5759 1 . GLU 91 91 5759 1 . ALA 92 92 5759 1 . GLY 93 93 5759 1 . GLU 94 94 5759 1 . ALA 95 95 5759 1 . TYR 96 96 5759 1 . ASP 97 97 5759 1 . PHE 98 98 5759 1 . ILE 99 99 5759 1 . PRO 100 100 5759 1 . THR 101 101 5759 1 . SER 102 102 5759 1 . MET 103 103 5759 1 . ASP 104 104 5759 1 . PRO 105 105 5759 1 . PRO 106 106 5759 1 . GLU 107 107 5759 1 . GLN 108 108 5759 1 . ARG 109 109 5759 1 . GLN 110 110 5759 1 . PHE 111 111 5759 1 . ARG 112 112 5759 1 . ALA 113 113 5759 1 . LEU 114 114 5759 1 . ALA 115 115 5759 1 . ASN 116 116 5759 1 . GLN 117 117 5759 1 . VAL 118 118 5759 1 . VAL 119 119 5759 1 . GLY 120 120 5759 1 . MET 121 121 5759 1 . PRO 122 122 5759 1 . VAL 123 123 5759 1 . VAL 124 124 5759 1 . ASP 125 125 5759 1 . LYS 126 126 5759 1 . LEU 127 127 5759 1 . GLU 128 128 5759 1 . ASN 129 129 5759 1 . ARG 130 130 5759 1 . ILE 131 131 5759 1 . GLN 132 132 5759 1 . GLU 133 133 5759 1 . LEU 134 134 5759 1 . ALA 135 135 5759 1 . CYS 136 136 5759 1 . SER 137 137 5759 1 . LEU 138 138 5759 1 . ILE 139 139 5759 1 . GLU 140 140 5759 1 . SER 141 141 5759 1 . LEU 142 142 5759 1 . ARG 143 143 5759 1 . PRO 144 144 5759 1 . GLN 145 145 5759 1 . GLY 146 146 5759 1 . GLN 147 147 5759 1 . CYS 148 148 5759 1 . ASN 149 149 5759 1 . PHE 150 150 5759 1 . THR 151 151 5759 1 . GLU 152 152 5759 1 . ASP 153 153 5759 1 . TYR 154 154 5759 1 . ALA 155 155 5759 1 . GLU 156 156 5759 1 . PRO 157 157 5759 1 . PHE 158 158 5759 1 . PRO 159 159 5759 1 . ILE 160 160 5759 1 . ARG 161 161 5759 1 . ILE 162 162 5759 1 . PHE 163 163 5759 1 . MET 164 164 5759 1 . LEU 165 165 5759 1 . LEU 166 166 5759 1 . ALA 167 167 5759 1 . GLY 168 168 5759 1 . LEU 169 169 5759 1 . PRO 170 170 5759 1 . GLU 171 171 5759 1 . GLU 172 172 5759 1 . ASP 173 173 5759 1 . ILE 174 174 5759 1 . PRO 175 175 5759 1 . HIS 176 176 5759 1 . LEU 177 177 5759 1 . LYS 178 178 5759 1 . TYR 179 179 5759 1 . LEU 180 180 5759 1 . THR 181 181 5759 1 . ASP 182 182 5759 1 . GLN 183 183 5759 1 . MET 184 184 5759 1 . THR 185 185 5759 1 . ARG 186 186 5759 1 . PRO 187 187 5759 1 . ASP 188 188 5759 1 . GLY 189 189 5759 1 . SER 190 190 5759 1 . MET 191 191 5759 1 . THR 192 192 5759 1 . PHE 193 193 5759 1 . ALA 194 194 5759 1 . GLU 195 195 5759 1 . ALA 196 196 5759 1 . LYS 197 197 5759 1 . GLU 198 198 5759 1 . ALA 199 199 5759 1 . LEU 200 200 5759 1 . TYR 201 201 5759 1 . ASP 202 202 5759 1 . TYR 203 203 5759 1 . LEU 204 204 5759 1 . ILE 205 205 5759 1 . PRO 206 206 5759 1 . ILE 207 207 5759 1 . ILE 208 208 5759 1 . GLU 209 209 5759 1 . GLN 210 210 5759 1 . ARG 211 211 5759 1 . ARG 212 212 5759 1 . GLN 213 213 5759 1 . LYS 214 214 5759 1 . PRO 215 215 5759 1 . GLY 216 216 5759 1 . THR 217 217 5759 1 . ASP 218 218 5759 1 . ALA 219 219 5759 1 . ILE 220 220 5759 1 . SER 221 221 5759 1 . ILE 222 222 5759 1 . VAL 223 223 5759 1 . ALA 224 224 5759 1 . ASN 225 225 5759 1 . GLY 226 226 5759 1 . GLN 227 227 5759 1 . VAL 228 228 5759 1 . ASN 229 229 5759 1 . GLY 230 230 5759 1 . ARG 231 231 5759 1 . PRO 232 232 5759 1 . ILE 233 233 5759 1 . THR 234 234 5759 1 . SER 235 235 5759 1 . ASP 236 236 5759 1 . GLU 237 237 5759 1 . ALA 238 238 5759 1 . LYS 239 239 5759 1 . ARG 240 240 5759 1 . MET 241 241 5759 1 . CYS 242 242 5759 1 . GLY 243 243 5759 1 . LEU 244 244 5759 1 . LEU 245 245 5759 1 . LEU 246 246 5759 1 . VAL 247 247 5759 1 . GLY 248 248 5759 1 . GLY 249 249 5759 1 . LEU 250 250 5759 1 . ASP 251 251 5759 1 . THR 252 252 5759 1 . VAL 253 253 5759 1 . VAL 254 254 5759 1 . ASN 255 255 5759 1 . PHE 256 256 5759 1 . LEU 257 257 5759 1 . SER 258 258 5759 1 . PHE 259 259 5759 1 . SER 260 260 5759 1 . MET 261 261 5759 1 . GLU 262 262 5759 1 . PHE 263 263 5759 1 . LEU 264 264 5759 1 . ALA 265 265 5759 1 . LYS 266 266 5759 1 . SER 267 267 5759 1 . PRO 268 268 5759 1 . GLU 269 269 5759 1 . HIS 270 270 5759 1 . ARG 271 271 5759 1 . GLN 272 272 5759 1 . GLU 273 273 5759 1 . LEU 274 274 5759 1 . ILE 275 275 5759 1 . GLU 276 276 5759 1 . ARG 277 277 5759 1 . PRO 278 278 5759 1 . GLU 279 279 5759 1 . ARG 280 280 5759 1 . ILE 281 281 5759 1 . PRO 282 282 5759 1 . ALA 283 283 5759 1 . ALA 284 284 5759 1 . CYS 285 285 5759 1 . GLU 286 286 5759 1 . GLU 287 287 5759 1 . LEU 288 288 5759 1 . LEU 289 289 5759 1 . ARG 290 290 5759 1 . ARG 291 291 5759 1 . PHE 292 292 5759 1 . SER 293 293 5759 1 . LEU 294 294 5759 1 . VAL 295 295 5759 1 . ALA 296 296 5759 1 . ASP 297 297 5759 1 . GLY 298 298 5759 1 . ARG 299 299 5759 1 . ILE 300 300 5759 1 . LEU 301 301 5759 1 . THR 302 302 5759 1 . SER 303 303 5759 1 . ASP 304 304 5759 1 . TYR 305 305 5759 1 . GLU 306 306 5759 1 . PHE 307 307 5759 1 . HIS 308 308 5759 1 . GLY 309 309 5759 1 . VAL 310 310 5759 1 . GLN 311 311 5759 1 . LEU 312 312 5759 1 . LYS 313 313 5759 1 . LYS 314 314 5759 1 . GLY 315 315 5759 1 . ASP 316 316 5759 1 . GLN 317 317 5759 1 . ILE 318 318 5759 1 . LEU 319 319 5759 1 . LEU 320 320 5759 1 . PRO 321 321 5759 1 . GLN 322 322 5759 1 . MET 323 323 5759 1 . LEU 324 324 5759 1 . SER 325 325 5759 1 . GLY 326 326 5759 1 . LEU 327 327 5759 1 . ASP 328 328 5759 1 . GLU 329 329 5759 1 . ARG 330 330 5759 1 . GLU 331 331 5759 1 . ASN 332 332 5759 1 . ALA 333 333 5759 1 . ALA 334 334 5759 1 . PRO 335 335 5759 1 . MET 336 336 5759 1 . HIS 337 337 5759 1 . VAL 338 338 5759 1 . ASP 339 339 5759 1 . PHE 340 340 5759 1 . SER 341 341 5759 1 . ARG 342 342 5759 1 . GLN 343 343 5759 1 . LYS 344 344 5759 1 . VAL 345 345 5759 1 . SER 346 346 5759 1 . HIS 347 347 5759 1 . THR 348 348 5759 1 . THR 349 349 5759 1 . PHE 350 350 5759 1 . GLY 351 351 5759 1 . HIS 352 352 5759 1 . GLY 353 353 5759 1 . SER 354 354 5759 1 . HIS 355 355 5759 1 . LEU 356 356 5759 1 . CYS 357 357 5759 1 . LEU 358 358 5759 1 . GLY 359 359 5759 1 . GLN 360 360 5759 1 . HIS 361 361 5759 1 . LEU 362 362 5759 1 . ALA 363 363 5759 1 . ARG 364 364 5759 1 . ARG 365 365 5759 1 . GLU 366 366 5759 1 . ILE 367 367 5759 1 . ILE 368 368 5759 1 . VAL 369 369 5759 1 . THR 370 370 5759 1 . LEU 371 371 5759 1 . LYS 372 372 5759 1 . GLU 373 373 5759 1 . TRP 374 374 5759 1 . LEU 375 375 5759 1 . THR 376 376 5759 1 . ARG 377 377 5759 1 . ILE 378 378 5759 1 . PRO 379 379 5759 1 . ASP 380 380 5759 1 . PHE 381 381 5759 1 . SER 382 382 5759 1 . ILE 383 383 5759 1 . ALA 384 384 5759 1 . PRO 385 385 5759 1 . GLY 386 386 5759 1 . ALA 387 387 5759 1 . GLN 388 388 5759 1 . ILE 389 389 5759 1 . GLN 390 390 5759 1 . HIS 391 391 5759 1 . LYS 392 392 5759 1 . SER 393 393 5759 1 . GLY 394 394 5759 1 . ILE 395 395 5759 1 . VAL 396 396 5759 1 . SER 397 397 5759 1 . GLY 398 398 5759 1 . VAL 399 399 5759 1 . GLN 400 400 5759 1 . ALA 401 401 5759 1 . LEU 402 402 5759 1 . PRO 403 403 5759 1 . LEU 404 404 5759 1 . VAL 405 405 5759 1 . TRP 406 406 5759 1 . ASP 407 407 5759 1 . PRO 408 408 5759 1 . ALA 409 409 5759 1 . THR 410 410 5759 1 . THR 411 411 5759 1 . LYS 412 412 5759 1 . ALA 413 413 5759 1 . VAL 414 414 5759 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 5759 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM . 5759 2 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 5759 _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 $CYP101 . 303 organism . 'Pseudomonas putida' 'Pseudomonas putida' . . Eubacteria . Pseudomonas putida . . . . . . . . . . . . . . . . . . 'Originally cloned from naturally-occurring CAM plasmid.' . . 5759 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 5759 _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 $CYP101 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli NCM533 . . . . . . . . . . . . . . . . . . . ; Clone for C334A mutation of CYP101 which suppresses dimerization obtained from Prof. L. Wong and Dr. D. Nickerson, Nickerson, D.P. & Wong, L.L. (1997) Protein Engineering 10, 1357-1361. ; . . 5759 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 5759 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 27 11:45:31 2011 ; _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 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 5759 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 5759 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 5759 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 5759 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 5759 HEM 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 5759 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 5759 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 5759 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 5759 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 . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 5759 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 5759 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 5759 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 5759 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 5759 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 5759 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 5759 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 5759 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 5759 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 5759 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 5759 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 5759 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 5759 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 5759 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 5759 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 5759 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 5759 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 5759 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 5759 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 5759 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 5759 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 5759 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 5759 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 5759 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 5759 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 5759 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 5759 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 5759 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 5759 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 5759 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 5759 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 5759 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 5759 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 5759 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 5759 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 5759 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 5759 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 5759 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 5759 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 5759 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 5759 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 5759 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 5759 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 5759 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 5759 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 5759 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 5759 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 5759 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 5759 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 5759 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 5759 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 5759 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 5759 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 5759 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 5759 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 5759 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 5759 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 5759 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 5759 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 5759 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 5759 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 5759 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 5759 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 5759 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 5759 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 5759 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 5759 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 5759 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 5759 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 5759 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 5759 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 5759 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 5759 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 5759 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 5759 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 . 5759 HEM 2 . DOUB CHA C4D yes N 2 . 5759 HEM 3 . SING CHA HHA no N 3 . 5759 HEM 4 . SING CHB C4A yes N 4 . 5759 HEM 5 . DOUB CHB C1B yes N 5 . 5759 HEM 6 . SING CHB HHB no N 6 . 5759 HEM 7 . SING CHC C4B yes N 7 . 5759 HEM 8 . DOUB CHC C1C yes N 8 . 5759 HEM 9 . SING CHC HHC no N 9 . 5759 HEM 10 . DOUB CHD C4C yes N 10 . 5759 HEM 11 . SING CHD C1D yes N 11 . 5759 HEM 12 . SING CHD HHD no N 12 . 5759 HEM 13 . DOUB C1A C2A yes N 13 . 5759 HEM 14 . SING C1A NA yes N 14 . 5759 HEM 15 . SING C2A C3A yes N 15 . 5759 HEM 16 . SING C2A CAA no N 16 . 5759 HEM 17 . DOUB C3A C4A yes N 17 . 5759 HEM 18 . SING C3A CMA no N 18 . 5759 HEM 19 . SING C4A NA yes N 19 . 5759 HEM 20 . SING CMA HMA no N 20 . 5759 HEM 21 . SING CMA HMAA no N 21 . 5759 HEM 22 . SING CMA HMAB no N 22 . 5759 HEM 23 . SING CAA CBA no N 23 . 5759 HEM 24 . SING CAA HAA no N 24 . 5759 HEM 25 . SING CAA HAAA no N 25 . 5759 HEM 26 . SING CBA CGA no N 26 . 5759 HEM 27 . SING CBA HBA no N 27 . 5759 HEM 28 . SING CBA HBAA no N 28 . 5759 HEM 29 . DOUB CGA O1A no N 29 . 5759 HEM 30 . SING CGA O2A no N 30 . 5759 HEM 31 . SING C1B C2B no N 31 . 5759 HEM 32 . SING C1B NB yes N 32 . 5759 HEM 33 . DOUB C2B C3B yes N 33 . 5759 HEM 34 . SING C2B CMB yes N 34 . 5759 HEM 35 . SING C3B C4B no N 35 . 5759 HEM 36 . SING C3B CAB yes N 36 . 5759 HEM 37 . DOUB C4B NB no N 37 . 5759 HEM 38 . SING CMB HMB yes N 38 . 5759 HEM 39 . SING CMB HMBA no N 39 . 5759 HEM 40 . SING CMB HMBB no N 40 . 5759 HEM 41 . DOUB CAB CBB no N 41 . 5759 HEM 42 . SING CAB HAB no N 42 . 5759 HEM 43 . SING CBB HBB no N 43 . 5759 HEM 44 . SING CBB HBBA no N 44 . 5759 HEM 45 . SING C1C C2C no N 45 . 5759 HEM 46 . SING C1C NC yes N 46 . 5759 HEM 47 . DOUB C2C C3C yes N 47 . 5759 HEM 48 . SING C2C CMC yes N 48 . 5759 HEM 49 . SING C3C C4C no N 49 . 5759 HEM 50 . SING C3C CAC yes N 50 . 5759 HEM 51 . SING C4C NC no N 51 . 5759 HEM 52 . SING CMC HMC yes N 52 . 5759 HEM 53 . SING CMC HMCA no N 53 . 5759 HEM 54 . SING CMC HMCB no N 54 . 5759 HEM 55 . DOUB CAC CBC no N 55 . 5759 HEM 56 . SING CAC HAC no N 56 . 5759 HEM 57 . SING CBC HBC no N 57 . 5759 HEM 58 . SING CBC HBCA no N 58 . 5759 HEM 59 . SING C1D C2D no N 59 . 5759 HEM 60 . DOUB C1D ND yes N 60 . 5759 HEM 61 . DOUB C2D C3D yes N 61 . 5759 HEM 62 . SING C2D CMD yes N 62 . 5759 HEM 63 . SING C3D C4D no N 63 . 5759 HEM 64 . SING C3D CAD yes N 64 . 5759 HEM 65 . SING C4D ND no N 65 . 5759 HEM 66 . SING CMD HMD yes N 66 . 5759 HEM 67 . SING CMD HMDA no N 67 . 5759 HEM 68 . SING CMD HMDB no N 68 . 5759 HEM 69 . SING CAD CBD no N 69 . 5759 HEM 70 . SING CAD HAD no N 70 . 5759 HEM 71 . SING CAD HADA no N 71 . 5759 HEM 72 . SING CBD CGD no N 72 . 5759 HEM 73 . SING CBD HBD no N 73 . 5759 HEM 74 . SING CBD HBDA no N 74 . 5759 HEM 75 . DOUB CGD O1D no N 75 . 5759 HEM 76 . SING CGD O2D no N 76 . 5759 HEM 77 . SING O2A H2A no N 77 . 5759 HEM 78 . SING O2D H2D no N 78 . 5759 HEM 79 . SING FE NA no N 79 . 5759 HEM 80 . SING FE NB no N 80 . 5759 HEM 81 . SING FE NC no N 81 . 5759 HEM 82 . SING FE ND no N 82 . 5759 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5759 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'cytochrome P450cam' '[U-15N; U-13C, U-85% 2H]' . . 1 $CYP101 . . . 0.2 0.6 mM . . . . 5759 1 2 TrisCl [U-2H] . . . . . . 50 . . mM . . . . 5759 1 3 KCl . . . . . . . 150 . . mM . . . . 5759 1 4 camphor [U-2H] . . . . . . 1 . . mM . . . . 5759 1 5 H2O . . . . . . . 90 . . % . . . . 5759 1 6 D2O . . . . . . . 10 . . % . . . . 5759 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5759 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 0.2 n/a 5759 1 temperature 308 0.1 K 5759 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 5759 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY-INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 5759 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY-INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5759 _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 Varian UNITY-INOVA . 500 . . . 5759 1 2 spectrometer_2 Varian UNITY-INOVA . 600 . . . 5759 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 5759 _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 'Experiments were run with 16 scans per t1 point, 512 (1H) x 32 (13C) x 32 (15N)' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 2 'complex points, and 1 second recycle delays. Spectral widths were 10000 Hz' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 3 '(1H) and 2600 Hz (15N). 13C spectral widths were 4524 Hz (HNCA and HN(CO)CA),' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 4 '12064 Hz (HNCACB) and 3000 Hz (HNCO). The implementations of triple resonance' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 5 'experiments used were TROSY versions of the sensitivity-enhanced gradient' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 6 'coherence selection experiments as described by Muhandiram & Kay (J. Magn.' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 7 'Reson. Series B, vol.103, 203-216, 1994).' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 8 'A 3D 1H, 15N-TROSY-NOESY spectrum and 2D 1H, 15N-TROSY-HSQC spectrum were' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 9 'acquired with a 2H, 15N-labeled mos sample. The HSQC was acquired with' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 10 'spectral widths of 8000 Hz (1H) and 2200 Hz (15N), 640 x 128 complex points, 8' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 11 'scans per t1 point and a 1 second recycle delay. The spectral widths for the' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 12 '3D NOESY experiment were 10000 Hz (1H), 10000 Hz (1H) and 2000 Hz (15N), with' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 13 '512 x 128 x 32 complex points, respectively. The mixing time was 150 ms,' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 14 'recycle delay was 1 sec and 16 scans per t1 point were acquired.' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5759 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5759 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5759 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5759 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5759 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_oxidized_CYP101 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode oxidized_CYP101 _Assigned_chem_shift_list.Entry_ID 5759 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5759 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 10 10 ASN CA C 13 54.421 . . 1 . . . . . . . . 5759 1 2 . 1 1 10 10 ASN C C 13 174.283 . . 1 . . . . . . . . 5759 1 3 . 1 1 11 11 LEU H H 1 7.657 . . 1 . . . . . . . . 5759 1 4 . 1 1 11 11 LEU N N 15 122.011 . . 1 . . . . . . . . 5759 1 5 . 1 1 11 11 LEU CA C 13 53.047 . . 1 . . . . . . . . 5759 1 6 . 1 1 11 11 LEU C C 13 175.947 . . 1 . . . . . . . . 5759 1 7 . 1 1 12 12 ALA H H 1 8.603 . . 1 . . . . . . . . 5759 1 8 . 1 1 12 12 ALA N N 15 129.521 . . 1 . . . . . . . . 5759 1 9 . 1 1 12 12 ALA CA C 13 50.026 . . 1 . . . . . . . . 5759 1 10 . 1 1 16 16 PRO CA C 13 63.939 . . 1 . . . . . . . . 5759 1 11 . 1 1 16 16 PRO C C 13 176.950 . . 1 . . . . . . . . 5759 1 12 . 1 1 17 17 HIS H H 1 7.69 . . 1 . . . . . . . . 5759 1 13 . 1 1 17 17 HIS N N 15 111.703 . . 1 . . . . . . . . 5759 1 14 . 1 1 17 17 HIS CA C 13 55.908 . . 1 . . . . . . . . 5759 1 15 . 1 1 17 17 HIS C C 13 175.344 . . 1 . . . . . . . . 5759 1 16 . 1 1 17 17 HIS CB C 13 30.352 . . 1 . . . . . . . . 5759 1 17 . 1 1 18 18 VAL H H 1 6.799 . . 1 . . . . . . . . 5759 1 18 . 1 1 18 18 VAL N N 15 127.188 . . 1 . . . . . . . . 5759 1 19 . 1 1 18 18 VAL CA C 13 59.884 . . 1 . . . . . . . . 5759 1 20 . 1 1 18 18 VAL CB C 13 31.304 . . 1 . . . . . . . . 5759 1 21 . 1 1 19 19 PRO CA C 13 61.21 . . 1 . . . . . . . . 5759 1 22 . 1 1 19 19 PRO C C 13 178.326 . . 1 . . . . . . . . 5759 1 23 . 1 1 19 19 PRO CB C 13 31.777 . . 1 . . . . . . . . 5759 1 24 . 1 1 20 20 GLU H H 1 8.591 . . 1 . . . . . . . . 5759 1 25 . 1 1 20 20 GLU N N 15 121.284 . . 1 . . . . . . . . 5759 1 26 . 1 1 20 20 GLU CA C 13 59.210 . . 1 . . . . . . . . 5759 1 27 . 1 1 20 20 GLU C C 13 178.533 . . 1 . . . . . . . . 5759 1 28 . 1 1 20 20 GLU CB C 13 28.784 . . 1 . . . . . . . . 5759 1 29 . 1 1 21 21 HIS H H 1 7.846 . . 1 . . . . . . . . 5759 1 30 . 1 1 21 21 HIS N N 15 113.824 . . 1 . . . . . . . . 5759 1 31 . 1 1 21 21 HIS CA C 13 57.700 . . 1 . . . . . . . . 5759 1 32 . 1 1 21 21 HIS C C 13 175.977 . . 1 . . . . . . . . 5759 1 33 . 1 1 21 21 HIS CB C 13 28.942 . . 1 . . . . . . . . 5759 1 34 . 1 1 22 22 LEU H H 1 7.202 . . 1 . . . . . . . . 5759 1 35 . 1 1 22 22 LEU N N 15 119.375 . . 1 . . . . . . . . 5759 1 36 . 1 1 22 22 LEU CA C 13 53.462 . . 1 . . . . . . . . 5759 1 37 . 1 1 22 22 LEU C C 13 175.647 . . 1 . . . . . . . . 5759 1 38 . 1 1 22 22 LEU CB C 13 40.439 . . 1 . . . . . . . . 5759 1 39 . 1 1 23 23 VAL H H 1 7.097 . . 1 . . . . . . . . 5759 1 40 . 1 1 23 23 VAL N N 15 120.577 . . 1 . . . . . . . . 5759 1 41 . 1 1 23 23 VAL CA C 13 62.808 . . 1 . . . . . . . . 5759 1 42 . 1 1 23 23 VAL C C 13 177.009 . . 1 . . . . . . . . 5759 1 43 . 1 1 23 23 VAL CB C 13 30.989 . . 1 . . . . . . . . 5759 1 44 . 1 1 24 24 PHE H H 1 9.181 . . 1 . . . . . . . . 5759 1 45 . 1 1 24 24 PHE N N 15 133.34 . . 1 . . . . . . . . 5759 1 46 . 1 1 24 24 PHE CA C 13 57.727 . . 1 . . . . . . . . 5759 1 47 . 1 1 24 24 PHE CB C 13 40.281 . . 1 . . . . . . . . 5759 1 48 . 1 1 35 35 SER CA C 13 60.189 . . 1 . . . . . . . . 5759 1 49 . 1 1 35 35 SER C C 13 174.699 . . 1 . . . . . . . . 5759 1 50 . 1 1 36 36 ALA H H 1 7.779 . . 1 . . . . . . . . 5759 1 51 . 1 1 36 36 ALA N N 15 124.536 . . 1 . . . . . . . . 5759 1 52 . 1 1 36 36 ALA CA C 13 52.472 . . 1 . . . . . . . . 5759 1 53 . 1 1 36 36 ALA C C 13 176.837 . . 1 . . . . . . . . 5759 1 54 . 1 1 36 36 ALA CB C 13 18.390 . . 1 . . . . . . . . 5759 1 55 . 1 1 37 37 GLY H H 1 7.387 . . 1 . . . . . . . . 5759 1 56 . 1 1 37 37 GLY N N 15 109.476 . . 1 . . . . . . . . 5759 1 57 . 1 1 37 37 GLY CA C 13 42.824 . . 1 . . . . . . . . 5759 1 58 . 1 1 45 45 LEU CA C 13 55.48 . . 1 . . . . . . . . 5759 1 59 . 1 1 45 45 LEU C C 13 174.606 . . 1 . . . . . . . . 5759 1 60 . 1 1 46 46 GLN H H 1 7.478 . . 1 . . . . . . . . 5759 1 61 . 1 1 46 46 GLN N N 15 112.056 . . 1 . . . . . . . . 5759 1 62 . 1 1 46 46 GLN CA C 13 53.498 . . 1 . . . . . . . . 5759 1 63 . 1 1 46 46 GLN C C 13 176.510 . . 1 . . . . . . . . 5759 1 64 . 1 1 46 46 GLN CB C 13 31.304 . . 1 . . . . . . . . 5759 1 65 . 1 1 47 47 GLU H H 1 6.813 . . 1 . . . . . . . . 5759 1 66 . 1 1 47 47 GLU N N 15 121.213 . . 1 . . . . . . . . 5759 1 67 . 1 1 47 47 GLU CA C 13 56.879 . . 1 . . . . . . . . 5759 1 68 . 1 1 47 47 GLU C C 13 177.910 . . 1 . . . . . . . . 5759 1 69 . 1 1 47 47 GLU CB C 13 29.572 . . 1 . . . . . . . . 5759 1 70 . 1 1 48 48 SER H H 1 8.531 . . 1 . . . . . . . . 5759 1 71 . 1 1 48 48 SER N N 15 115.663 . . 1 . . . . . . . . 5759 1 72 . 1 1 48 48 SER CA C 13 60.949 . . 1 . . . . . . . . 5759 1 73 . 1 1 48 48 SER C C 13 174.631 . . 1 . . . . . . . . 5759 1 74 . 1 1 48 48 SER CB C 13 62.961 . . 1 . . . . . . . . 5759 1 75 . 1 1 49 49 ASN H H 1 8.251 . . 1 . . . . . . . . 5759 1 76 . 1 1 49 49 ASN N N 15 116.476 . . 1 . . . . . . . . 5759 1 77 . 1 1 49 49 ASN CA C 13 53.135 . . 1 . . . . . . . . 5759 1 78 . 1 1 49 49 ASN C C 13 174.517 . . 1 . . . . . . . . 5759 1 79 . 1 1 49 49 ASN CB C 13 37.447 . . 1 . . . . . . . . 5759 1 80 . 1 1 50 50 VAL H H 1 7.726 . . 1 . . . . . . . . 5759 1 81 . 1 1 50 50 VAL N N 15 125.845 . . 1 . . . . . . . . 5759 1 82 . 1 1 50 50 VAL CA C 13 60.486 . . 1 . . . . . . . . 5759 1 83 . 1 1 50 50 VAL CB C 13 31.619 . . 1 . . . . . . . . 5759 1 84 . 1 1 51 51 PRO CA C 13 62.456 . . 1 . . . . . . . . 5759 1 85 . 1 1 51 51 PRO C C 13 174.006 . . 1 . . . . . . . . 5759 1 86 . 1 1 51 51 PRO CB C 13 31.934 . . 1 . . . . . . . . 5759 1 87 . 1 1 52 52 ASP H H 1 7.979 . . 1 . . . . . . . . 5759 1 88 . 1 1 52 52 ASP N N 15 117.784 . . 1 . . . . . . . . 5759 1 89 . 1 1 52 52 ASP CA C 13 55.684 . . 1 . . . . . . . . 5759 1 90 . 1 1 52 52 ASP C C 13 174.624 . . 1 . . . . . . . . 5759 1 91 . 1 1 52 52 ASP CB C 13 40.439 . . 1 . . . . . . . . 5759 1 92 . 1 1 53 53 LEU H H 1 7.167 . . 1 . . . . . . . . 5759 1 93 . 1 1 53 53 LEU N N 15 118.668 . . 1 . . . . . . . . 5759 1 94 . 1 1 53 53 LEU CA C 13 54.141 . . 1 . . . . . . . . 5759 1 95 . 1 1 53 53 LEU C C 13 175.273 . . 1 . . . . . . . . 5759 1 96 . 1 1 53 53 LEU CB C 13 44.534 . . 1 . . . . . . . . 5759 1 97 . 1 1 54 54 VAL H H 1 8.536 . . 1 . . . . . . . . 5759 1 98 . 1 1 54 54 VAL N N 15 113.343 . . 1 . . . . . . . . 5759 1 99 . 1 1 54 54 VAL CA C 13 57.885 . . 1 . . . . . . . . 5759 1 100 . 1 1 54 54 VAL C C 13 174.288 . . 1 . . . . . . . . 5759 1 101 . 1 1 54 54 VAL CB C 13 35.242 . . 1 . . . . . . . . 5759 1 102 . 1 1 55 55 TRP H H 1 8.911 . . 1 . . . . . . . . 5759 1 103 . 1 1 55 55 TRP N N 15 123.348 . . 1 . . . . . . . . 5759 1 104 . 1 1 55 55 TRP CA C 13 55.116 . . 1 . . . . . . . . 5759 1 105 . 1 1 55 55 TRP CB C 13 31.304 . . 1 . . . . . . . . 5759 1 106 . 1 1 57 57 ARG H H 1 7.173 . . 1 . . . . . . . . 5759 1 107 . 1 1 57 57 ARG N N 15 121.016 . . 1 . . . . . . . . 5759 1 108 . 1 1 57 57 ARG CA C 13 57.638 . . 1 . . . . . . . . 5759 1 109 . 1 1 57 57 ARG C C 13 176.767 . . 1 . . . . . . . . 5759 1 110 . 1 1 58 58 CYS H H 1 6.952 . . 1 . . . . . . . . 5759 1 111 . 1 1 58 58 CYS N N 15 113.188 . . 1 . . . . . . . . 5759 1 112 . 1 1 58 58 CYS CA C 13 58.593 . . 1 . . . . . . . . 5759 1 113 . 1 1 58 58 CYS C C 13 174.560 . . 1 . . . . . . . . 5759 1 114 . 1 1 58 58 CYS CB C 13 28.312 . . 1 . . . . . . . . 5759 1 115 . 1 1 59 59 ASN H H 1 9.202 . . 1 . . . . . . . . 5759 1 116 . 1 1 59 59 ASN N N 15 114.92 . . 1 . . . . . . . . 5759 1 117 . 1 1 59 59 ASN CA C 13 55.325 . . 1 . . . . . . . . 5759 1 118 . 1 1 59 59 ASN C C 13 174.426 . . 1 . . . . . . . . 5759 1 119 . 1 1 59 59 ASN CB C 13 37.762 . . 1 . . . . . . . . 5759 1 120 . 1 1 60 60 GLY H H 1 8.764 . . 1 . . . . . . . . 5759 1 121 . 1 1 60 60 GLY N N 15 103.996 . . 1 . . . . . . . . 5759 1 122 . 1 1 60 60 GLY CA C 13 44.854 . . 1 . . . . . . . . 5759 1 123 . 1 1 60 60 GLY C C 13 174.335 . . 1 . . . . . . . . 5759 1 124 . 1 1 61 61 GLY H H 1 7.431 . . 1 . . . . . . . . 5759 1 125 . 1 1 61 61 GLY N N 15 111.88 . . 1 . . . . . . . . 5759 1 126 . 1 1 61 61 GLY CA C 13 43.716 . . 1 . . . . . . . . 5759 1 127 . 1 1 62 62 HIS H H 1 7.106 . . 1 . . . . . . . . 5759 1 128 . 1 1 62 62 HIS N N 15 121.457 . . 1 . . . . . . . . 5759 1 129 . 1 1 62 62 HIS CA C 13 55.130 . . 1 . . . . . . . . 5759 1 130 . 1 1 62 62 HIS CB C 13 28.469 . . 1 . . . . . . . . 5759 1 131 . 1 1 63 63 TRP CA C 13 56.185 . . 1 . . . . . . . . 5759 1 132 . 1 1 63 63 TRP C C 13 180.122 . . 1 . . . . . . . . 5759 1 133 . 1 1 64 64 ILE H H 1 10.375 . . 1 . . . . . . . . 5759 1 134 . 1 1 64 64 ILE N N 15 125.813 . . 1 . . . . . . . . 5759 1 135 . 1 1 64 64 ILE CA C 13 62.178 . . 1 . . . . . . . . 5759 1 136 . 1 1 64 64 ILE C C 13 175.267 . . 1 . . . . . . . . 5759 1 137 . 1 1 65 65 ALA H H 1 7.865 . . 1 . . . . . . . . 5759 1 138 . 1 1 65 65 ALA N N 15 128.444 . . 1 . . . . . . . . 5759 1 139 . 1 1 65 65 ALA CA C 13 50.359 . . 1 . . . . . . . . 5759 1 140 . 1 1 65 65 ALA CB C 13 20.910 . . 1 . . . . . . . . 5759 1 141 . 1 1 66 66 THR H H 1 8.595 . . 1 . . . . . . . . 5759 1 142 . 1 1 66 66 THR N N 15 108.99 . . 1 . . . . . . . . 5759 1 143 . 1 1 66 66 THR CA C 13 61.862 . . 1 . . . . . . . . 5759 1 144 . 1 1 66 66 THR C C 13 173.583 . . 1 . . . . . . . . 5759 1 145 . 1 1 66 66 THR CB C 13 68.316 . . 1 . . . . . . . . 5759 1 146 . 1 1 67 67 ARG H H 1 6.449 . . 1 . . . . . . . . 5759 1 147 . 1 1 67 67 ARG N N 15 114.714 . . 1 . . . . . . . . 5759 1 148 . 1 1 67 67 ARG CA C 13 51.643 . . 1 . . . . . . . . 5759 1 149 . 1 1 67 67 ARG C C 13 177.452 . . 1 . . . . . . . . 5759 1 150 . 1 1 67 67 ARG CB C 13 32.879 . . 1 . . . . . . . . 5759 1 151 . 1 1 68 68 GLY H H 1 10.36 . . 1 . . . . . . . . 5759 1 152 . 1 1 68 68 GLY N N 15 112.339 . . 1 . . . . . . . . 5759 1 153 . 1 1 68 68 GLY CA C 13 47.047 . . 1 . . . . . . . . 5759 1 154 . 1 1 68 68 GLY C C 13 174.900 . . 1 . . . . . . . . 5759 1 155 . 1 1 69 69 GLN H H 1 8.884 . . 1 . . . . . . . . 5759 1 156 . 1 1 69 69 GLN N N 15 119.693 . . 1 . . . . . . . . 5759 1 157 . 1 1 69 69 GLN CA C 13 58.775 . . 1 . . . . . . . . 5759 1 158 . 1 1 69 69 GLN C C 13 177.812 . . 1 . . . . . . . . 5759 1 159 . 1 1 69 69 GLN CB C 13 27.839 . . 1 . . . . . . . . 5759 1 160 . 1 1 70 70 LEU H H 1 6.443 . . 1 . . . . . . . . 5759 1 161 . 1 1 70 70 LEU N N 15 116.935 . . 1 . . . . . . . . 5759 1 162 . 1 1 70 70 LEU CA C 13 58.731 . . 1 . . . . . . . . 5759 1 163 . 1 1 70 70 LEU CB C 13 42.801 . . 1 . . . . . . . . 5759 1 164 . 1 1 90 90 ARG C C 13 177.097 . . 1 . . . . . . . . 5759 1 165 . 1 1 91 91 GLU H H 1 9.337 . . 1 . . . . . . . . 5759 1 166 . 1 1 91 91 GLU N N 15 115.981 . . 1 . . . . . . . . 5759 1 167 . 1 1 91 91 GLU CA C 13 59.505 . . 1 . . . . . . . . 5759 1 168 . 1 1 91 91 GLU C C 13 179.265 . . 1 . . . . . . . . 5759 1 169 . 1 1 92 92 ALA H H 1 7.2 . . 1 . . . . . . . . 5759 1 170 . 1 1 92 92 ALA N N 15 123.193 . . 1 . . . . . . . . 5759 1 171 . 1 1 92 92 ALA CA C 13 53.541 . . 1 . . . . . . . . 5759 1 172 . 1 1 92 92 ALA C C 13 177.809 . . 1 . . . . . . . . 5759 1 173 . 1 1 93 93 GLY H H 1 7.394 . . 1 . . . . . . . . 5759 1 174 . 1 1 93 93 GLY N N 15 104.349 . . 1 . . . . . . . . 5759 1 175 . 1 1 93 93 GLY CA C 13 48.367 . . 1 . . . . . . . . 5759 1 176 . 1 1 93 93 GLY C C 13 175.748 . . 1 . . . . . . . . 5759 1 177 . 1 1 94 94 GLU H H 1 9.04 . . 1 . . . . . . . . 5759 1 178 . 1 1 94 94 GLU N N 15 120.005 . . 1 . . . . . . . . 5759 1 179 . 1 1 94 94 GLU CA C 13 55.135 . . 1 . . . . . . . . 5759 1 180 . 1 1 95 95 ALA H H 1 6.920 . . 1 . . . . . . . . 5759 1 181 . 1 1 95 95 ALA N N 15 120.082 . . 1 . . . . . . . . 5759 1 182 . 1 1 95 95 ALA CA C 13 52.368 . . 1 . . . . . . . . 5759 1 183 . 1 1 95 95 ALA C C 13 176.833 . . 1 . . . . . . . . 5759 1 184 . 1 1 96 96 TYR H H 1 7.317 . . 1 . . . . . . . . 5759 1 185 . 1 1 96 96 TYR N N 15 121.496 . . 1 . . . . . . . . 5759 1 186 . 1 1 96 96 TYR CA C 13 59.264 . . 1 . . . . . . . . 5759 1 187 . 1 1 96 96 TYR CB C 13 36.502 . . 1 . . . . . . . . 5759 1 188 . 1 1 100 100 PRO CA C 13 65.729 . . 1 . . . . . . . . 5759 1 189 . 1 1 100 100 PRO C C 13 175.993 . . 1 . . . . . . . . 5759 1 190 . 1 1 101 101 THR H H 1 7.706 . . 1 . . . . . . . . 5759 1 191 . 1 1 101 101 THR N N 15 120.718 . . 1 . . . . . . . . 5759 1 192 . 1 1 101 101 THR CA C 13 62.872 . . 1 . . . . . . . . 5759 1 193 . 1 1 101 101 THR CB C 13 70.101 . . 1 . . . . . . . . 5759 1 194 . 1 1 106 106 PRO C C 13 178.893 . . 1 . . . . . . . . 5759 1 195 . 1 1 107 107 GLU H H 1 8.795 . . 1 . . . . . . . . 5759 1 196 . 1 1 107 107 GLU N N 15 127.506 . . 1 . . . . . . . . 5759 1 197 . 1 1 107 107 GLU CA C 13 59.964 . . 1 . . . . . . . . 5759 1 198 . 1 1 107 107 GLU C C 13 177.732 . . 1 . . . . . . . . 5759 1 199 . 1 1 108 108 GLN H H 1 7.706 . . 1 . . . . . . . . 5759 1 200 . 1 1 108 108 GLN N N 15 113.860 . . 1 . . . . . . . . 5759 1 201 . 1 1 108 108 GLN CA C 13 57.521 . . 1 . . . . . . . . 5759 1 202 . 1 1 108 108 GLN C C 13 177.111 . . 1 . . . . . . . . 5759 1 203 . 1 1 109 109 ARG H H 1 7.573 . . 1 . . . . . . . . 5759 1 204 . 1 1 109 109 ARG N N 15 119.003 . . 1 . . . . . . . . 5759 1 205 . 1 1 109 109 ARG CA C 13 62.557 . . 1 . . . . . . . . 5759 1 206 . 1 1 112 112 ARG CA C 13 58.346 . . 1 . . . . . . . . 5759 1 207 . 1 1 112 112 ARG C C 13 177.515 . . 1 . . . . . . . . 5759 1 208 . 1 1 113 113 ALA H H 1 7.768 . . 1 . . . . . . . . 5759 1 209 . 1 1 113 113 ALA N N 15 120.259 . . 1 . . . . . . . . 5759 1 210 . 1 1 113 113 ALA CA C 13 51.798 . . 1 . . . . . . . . 5759 1 211 . 1 1 122 122 PRO CA C 13 65.601 . . 1 . . . . . . . . 5759 1 212 . 1 1 122 122 PRO C C 13 179.361 . . 1 . . . . . . . . 5759 1 213 . 1 1 123 123 VAL H H 1 7.199 . . 1 . . . . . . . . 5759 1 214 . 1 1 123 123 VAL N N 15 116.723 . . 1 . . . . . . . . 5759 1 215 . 1 1 123 123 VAL CA C 13 64.466 . . 1 . . . . . . . . 5759 1 216 . 1 1 123 123 VAL C C 13 177.843 . . 1 . . . . . . . . 5759 1 217 . 1 1 123 123 VAL CB C 13 31.147 . . 1 . . . . . . . . 5759 1 218 . 1 1 124 124 VAL H H 1 7.473 . . 1 . . . . . . . . 5759 1 219 . 1 1 124 124 VAL N N 15 121.461 . . 1 . . . . . . . . 5759 1 220 . 1 1 124 124 VAL CA C 13 66.578 . . 1 . . . . . . . . 5759 1 221 . 1 1 124 124 VAL C C 13 178.167 . . 1 . . . . . . . . 5759 1 222 . 1 1 124 124 VAL CB C 13 30.044 . . 1 . . . . . . . . 5759 1 223 . 1 1 125 125 ASP H H 1 8.21 . . 1 . . . . . . . . 5759 1 224 . 1 1 125 125 ASP N N 15 118.279 . . 1 . . . . . . . . 5759 1 225 . 1 1 125 125 ASP CA C 13 57.061 . . 1 . . . . . . . . 5759 1 226 . 1 1 125 125 ASP C C 13 179.330 . . 1 . . . . . . . . 5759 1 227 . 1 1 125 125 ASP CB C 13 39.494 . . 1 . . . . . . . . 5759 1 228 . 1 1 126 126 LYS H H 1 7.25 . . 1 . . . . . . . . 5759 1 229 . 1 1 126 126 LYS N N 15 118.668 . . 1 . . . . . . . . 5759 1 230 . 1 1 126 126 LYS CA C 13 58.014 . . 1 . . . . . . . . 5759 1 231 . 1 1 126 126 LYS CB C 13 31.619 . . 1 . . . . . . . . 5759 1 232 . 1 1 144 144 PRO CA C 13 64.437 . . 1 . . . . . . . . 5759 1 233 . 1 1 144 144 PRO C C 13 177.108 . . 1 . . . . . . . . 5759 1 234 . 1 1 145 145 GLN H H 1 8.318 . . 1 . . . . . . . . 5759 1 235 . 1 1 145 145 GLN N N 15 113.93 . . 1 . . . . . . . . 5759 1 236 . 1 1 145 145 GLN CA C 13 57.251 . . 1 . . . . . . . . 5759 1 237 . 1 1 145 145 GLN CB C 13 28.784 . . 1 . . . . . . . . 5759 1 238 . 1 1 146 146 GLY H H 1 6.502 . . 1 . . . . . . . . 5759 1 239 . 1 1 146 146 GLY N N 15 101.768 . . 1 . . . . . . . . 5759 1 240 . 1 1 146 146 GLY CA C 13 44.111 . . 1 . . . . . . . . 5759 1 241 . 1 1 147 147 GLN H H 1 5.898 . . 1 . . . . . . . . 5759 1 242 . 1 1 147 147 GLN N N 15 111.385 . . 1 . . . . . . . . 5759 1 243 . 1 1 147 147 GLN CA C 13 53.661 . . 1 . . . . . . . . 5759 1 244 . 1 1 147 147 GLN C C 13 174.502 . . 1 . . . . . . . . 5759 1 245 . 1 1 147 147 GLN CB C 13 29.572 . . 1 . . . . . . . . 5759 1 246 . 1 1 148 148 CYS H H 1 8.276 . . 1 . . . . . . . . 5759 1 247 . 1 1 148 148 CYS N N 15 110.713 . . 1 . . . . . . . . 5759 1 248 . 1 1 148 148 CYS CA C 13 56.463 . . 1 . . . . . . . . 5759 1 249 . 1 1 148 148 CYS C C 13 171.836 . . 1 . . . . . . . . 5759 1 250 . 1 1 148 148 CYS CB C 13 30.359 . . 1 . . . . . . . . 5759 1 251 . 1 1 149 149 ASN H H 1 9.139 . . 1 . . . . . . . . 5759 1 252 . 1 1 149 149 ASN N N 15 119.671 . . 1 . . . . . . . . 5759 1 253 . 1 1 149 149 ASN CA C 13 51.562 . . 1 . . . . . . . . 5759 1 254 . 1 1 149 149 ASN C C 13 176.163 . . 1 . . . . . . . . 5759 1 255 . 1 1 149 149 ASN CB C 13 36.817 . . 1 . . . . . . . . 5759 1 256 . 1 1 150 150 PHE H H 1 9.343 . . 1 . . . . . . . . 5759 1 257 . 1 1 150 150 PHE N N 15 124.148 . . 1 . . . . . . . . 5759 1 258 . 1 1 150 150 PHE CA C 13 62.865 . . 1 . . . . . . . . 5759 1 259 . 1 1 150 150 PHE C C 13 170.000 . . 1 . . . . . . . . 5759 1 260 . 1 1 150 150 PHE CB C 13 39.470 . . 1 . . . . . . . . 5759 1 261 . 1 1 151 151 THR H H 1 7.173 . . 1 . . . . . . . . 5759 1 262 . 1 1 151 151 THR N N 15 109.122 . . 1 . . . . . . . . 5759 1 263 . 1 1 151 151 THR CA C 13 64.326 . . 1 . . . . . . . . 5759 1 264 . 1 1 152 152 GLU H H 1 6.230 . . 1 . . . . . . . . 5759 1 265 . 1 1 152 152 GLU N N 15 118.456 . . 1 . . . . . . . . 5759 1 266 . 1 1 152 152 GLU CA C 13 57.282 . . 1 . . . . . . . . 5759 1 267 . 1 1 152 152 GLU CB C 13 30.897 . . 1 . . . . . . . . 5759 1 268 . 1 1 164 164 MET C C 13 178.921 . . 1 . . . . . . . . 5759 1 269 . 1 1 165 165 LEU H H 1 7.671 . . 1 . . . . . . . . 5759 1 270 . 1 1 165 165 LEU N N 15 120.674 . . 1 . . . . . . . . 5759 1 271 . 1 1 165 165 LEU CA C 13 57.574 . . 1 . . . . . . . . 5759 1 272 . 1 1 165 165 LEU C C 13 180.189 . . 1 . . . . . . . . 5759 1 273 . 1 1 166 166 LEU H H 1 8.177 . . 1 . . . . . . . . 5759 1 274 . 1 1 166 166 LEU N N 15 123.405 . . 1 . . . . . . . . 5759 1 275 . 1 1 166 166 LEU CA C 13 57.552 . . 1 . . . . . . . . 5759 1 276 . 1 1 166 166 LEU C C 13 178.330 . . 1 . . . . . . . . 5759 1 277 . 1 1 166 166 LEU CB C 13 41.413 . . 1 . . . . . . . . 5759 1 278 . 1 1 167 167 ALA H H 1 8.644 . . 1 . . . . . . . . 5759 1 279 . 1 1 167 167 ALA N N 15 119.021 . . 1 . . . . . . . . 5759 1 280 . 1 1 167 167 ALA CA C 13 52.327 . . 1 . . . . . . . . 5759 1 281 . 1 1 167 167 ALA C C 13 175.086 . . 1 . . . . . . . . 5759 1 282 . 1 1 167 167 ALA CB C 13 17.753 . . 1 . . . . . . . . 5759 1 283 . 1 1 168 168 GLY H H 1 7.885 . . 1 . . . . . . . . 5759 1 284 . 1 1 168 168 GLY N N 15 108.981 . . 1 . . . . . . . . 5759 1 285 . 1 1 168 168 GLY CA C 13 47.134 . . 1 . . . . . . . . 5759 1 286 . 1 1 168 168 GLY C C 13 175.298 . . 1 . . . . . . . . 5759 1 287 . 1 1 169 169 LEU H H 1 8.538 . . 1 . . . . . . . . 5759 1 288 . 1 1 169 169 LEU N N 15 122.344 . . 1 . . . . . . . . 5759 1 289 . 1 1 169 169 LEU CA C 13 50.977 . . 1 . . . . . . . . 5759 1 290 . 1 1 169 169 LEU CB C 13 41.641 . . 1 . . . . . . . . 5759 1 291 . 1 1 170 170 PRO CA C 13 62.170 . . 1 . . . . . . . . 5759 1 292 . 1 1 170 170 PRO C C 13 178.249 . . 1 . . . . . . . . 5759 1 293 . 1 1 170 170 PRO CB C 13 31.583 . . 1 . . . . . . . . 5759 1 294 . 1 1 171 171 GLU H H 1 8.734 . . 1 . . . . . . . . 5759 1 295 . 1 1 171 171 GLU N N 15 123.158 . . 1 . . . . . . . . 5759 1 296 . 1 1 171 171 GLU CA C 13 59.049 . . 1 . . . . . . . . 5759 1 297 . 1 1 171 171 GLU C C 13 179.458 . . 1 . . . . . . . . 5759 1 298 . 1 1 171 171 GLU CB C 13 28.497 . . 1 . . . . . . . . 5759 1 299 . 1 1 172 172 GLU H H 1 9.380 . . 1 . . . . . . . . 5759 1 300 . 1 1 172 172 GLU N N 15 119.671 . . 1 . . . . . . . . 5759 1 301 . 1 1 172 172 GLU CA C 13 58.571 . . 1 . . . . . . . . 5759 1 302 . 1 1 172 172 GLU C C 13 176.985 . . 1 . . . . . . . . 5759 1 303 . 1 1 172 172 GLU CB C 13 27.926 . . 1 . . . . . . . . 5759 1 304 . 1 1 173 173 ASP H H 1 7.515 . . 1 . . . . . . . . 5759 1 305 . 1 1 173 173 ASP N N 15 119.003 . . 1 . . . . . . . . 5759 1 306 . 1 1 173 173 ASP CA C 13 54.593 . . 1 . . . . . . . . 5759 1 307 . 1 1 173 173 ASP CB C 13 39.927 . . 1 . . . . . . . . 5759 1 308 . 1 1 178 178 LYS CA C 13 56.832 . . 1 . . . . . . . . 5759 1 309 . 1 1 178 178 LYS C C 13 176.481 . . 1 . . . . . . . . 5759 1 310 . 1 1 179 179 TYR H H 1 7.151 . . 1 . . . . . . . . 5759 1 311 . 1 1 179 179 TYR N N 15 118.334 . . 1 . . . . . . . . 5759 1 312 . 1 1 179 179 TYR CA C 13 60.899 . . 1 . . . . . . . . 5759 1 313 . 1 1 179 179 TYR CB C 13 44.613 . . 1 . . . . . . . . 5759 1 314 . 1 1 184 184 MET CA C 13 56.993 . . 1 . . . . . . . . 5759 1 315 . 1 1 184 184 MET C C 13 177.732 . . 1 . . . . . . . . 5759 1 316 . 1 1 185 185 THR H H 1 7.041 . . 1 . . . . . . . . 5759 1 317 . 1 1 185 185 THR N N 15 108.45 . . 1 . . . . . . . . 5759 1 318 . 1 1 185 185 THR CA C 13 64.639 . . 1 . . . . . . . . 5759 1 319 . 1 1 185 185 THR CB C 13 68.958 . . 1 . . . . . . . . 5759 1 320 . 1 1 186 186 ARG H H 1 6.526 . . 1 . . . . . . . . 5759 1 321 . 1 1 186 186 ARG N N 15 118.47 . . 1 . . . . . . . . 5759 1 322 . 1 1 186 186 ARG CA C 13 56.961 . . 1 . . . . . . . . 5759 1 323 . 1 1 186 186 ARG CB C 13 32.383 . . 1 . . . . . . . . 5759 1 324 . 1 1 187 187 PRO CA C 13 62.121 . . 1 . . . . . . . . 5759 1 325 . 1 1 187 187 PRO C C 13 177.142 . . 1 . . . . . . . . 5759 1 326 . 1 1 187 187 PRO CB C 13 31.240 . . 1 . . . . . . . . 5759 1 327 . 1 1 188 188 ASP H H 1 8.344 . . 1 . . . . . . . . 5759 1 328 . 1 1 188 188 ASP N N 15 126.446 . . 1 . . . . . . . . 5759 1 329 . 1 1 188 188 ASP CA C 13 52.632 . . 1 . . . . . . . . 5759 1 330 . 1 1 188 188 ASP C C 13 177.659 . . 1 . . . . . . . . 5759 1 331 . 1 1 188 188 ASP CB C 13 42.099 . . 1 . . . . . . . . 5759 1 332 . 1 1 189 189 GLY H H 1 8.465 . . 1 . . . . . . . . 5759 1 333 . 1 1 189 189 GLY N N 15 110.112 . . 1 . . . . . . . . 5759 1 334 . 1 1 189 189 GLY CA C 13 44.433 . . 1 . . . . . . . . 5759 1 335 . 1 1 193 193 PHE C C 13 176.855 . . 1 . . . . . . . . 5759 1 336 . 1 1 194 194 ALA H H 1 8.405 . . 1 . . . . . . . . 5759 1 337 . 1 1 194 194 ALA N N 15 119.003 . . 1 . . . . . . . . 5759 1 338 . 1 1 194 194 ALA CA C 13 54.895 . . 1 . . . . . . . . 5759 1 339 . 1 1 194 194 ALA C C 13 179.472 . . 1 . . . . . . . . 5759 1 340 . 1 1 194 194 ALA CB C 13 17.411 . . 1 . . . . . . . . 5759 1 341 . 1 1 195 195 GLU H H 1 7.412 . . 1 . . . . . . . . 5759 1 342 . 1 1 195 195 GLU N N 15 117.784 . . 1 . . . . . . . . 5759 1 343 . 1 1 195 195 GLU CA C 13 58.287 . . 1 . . . . . . . . 5759 1 344 . 1 1 195 195 GLU C C 13 179.2 . . 1 . . . . . . . . 5759 1 345 . 1 1 196 196 ALA H H 1 7.699 . . 1 . . . . . . . . 5759 1 346 . 1 1 196 196 ALA N N 15 124.685 . . 1 . . . . . . . . 5759 1 347 . 1 1 196 196 ALA CA C 13 54.548 . . 1 . . . . . . . . 5759 1 348 . 1 1 196 196 ALA C C 13 179.103 . . 1 . . . . . . . . 5759 1 349 . 1 1 197 197 LYS H H 1 8.097 . . 1 . . . . . . . . 5759 1 350 . 1 1 197 197 LYS N N 15 118.668 . . 1 . . . . . . . . 5759 1 351 . 1 1 197 197 LYS CA C 13 58.576 . . 1 . . . . . . . . 5759 1 352 . 1 1 197 197 LYS C C 13 177.142 . . 1 . . . . . . . . 5759 1 353 . 1 1 197 197 LYS CB C 13 30.897 . . 1 . . . . . . . . 5759 1 354 . 1 1 198 198 GLU H H 1 7.757 . . 1 . . . . . . . . 5759 1 355 . 1 1 198 198 GLU N N 15 117.183 . . 1 . . . . . . . . 5759 1 356 . 1 1 198 198 GLU CA C 13 58.600 . . 1 . . . . . . . . 5759 1 357 . 1 1 198 198 GLU C C 13 178.635 . . 1 . . . . . . . . 5759 1 358 . 1 1 198 198 GLU CB C 13 28.040 . . 1 . . . . . . . . 5759 1 359 . 1 1 199 199 ALA H H 1 7.393 . . 1 . . . . . . . . 5759 1 360 . 1 1 199 199 ALA N N 15 121.39 . . 1 . . . . . . . . 5759 1 361 . 1 1 199 199 ALA CA C 13 54.176 . . 1 . . . . . . . . 5759 1 362 . 1 1 199 199 ALA C C 13 180.654 . . 1 . . . . . . . . 5759 1 363 . 1 1 199 199 ALA CB C 13 17.525 . . 1 . . . . . . . . 5759 1 364 . 1 1 200 200 LEU H H 1 7.872 . . 1 . . . . . . . . 5759 1 365 . 1 1 200 200 LEU N N 15 123.829 . . 1 . . . . . . . . 5759 1 366 . 1 1 200 200 LEU CA C 13 57.19 . . 1 . . . . . . . . 5759 1 367 . 1 1 200 200 LEU CB C 13 40.384 . . 1 . . . . . . . . 5759 1 368 . 1 1 206 206 PRO CA C 13 64.963 . . 1 . . . . . . . . 5759 1 369 . 1 1 207 207 ILE H H 1 6.593 . . 1 . . . . . . . . 5759 1 370 . 1 1 207 207 ILE N N 15 119.552 . . 1 . . . . . . . . 5759 1 371 . 1 1 207 207 ILE CA C 13 63.969 . . 1 . . . . . . . . 5759 1 372 . 1 1 207 207 ILE CB C 13 37.412 . . 1 . . . . . . . . 5759 1 373 . 1 1 208 208 ILE CA C 13 65.153 . . 1 . . . . . . . . 5759 1 374 . 1 1 208 208 ILE C C 13 177.289 . . 1 . . . . . . . . 5759 1 375 . 1 1 209 209 GLU H H 1 7.827 . . 1 . . . . . . . . 5759 1 376 . 1 1 209 209 GLU N N 15 117.147 . . 1 . . . . . . . . 5759 1 377 . 1 1 209 209 GLU CA C 13 58.883 . . 1 . . . . . . . . 5759 1 378 . 1 1 209 209 GLU CB C 13 28.269 . . 1 . . . . . . . . 5759 1 379 . 1 1 222 222 ILE CA C 13 63.77 . . 1 . . . . . . . . 5759 1 380 . 1 1 222 222 ILE C C 13 178.803 . . 1 . . . . . . . . 5759 1 381 . 1 1 223 223 VAL H H 1 7.819 . . 1 . . . . . . . . 5759 1 382 . 1 1 223 223 VAL N N 15 118.632 . . 1 . . . . . . . . 5759 1 383 . 1 1 223 223 VAL CA C 13 66.525 . . 1 . . . . . . . . 5759 1 384 . 1 1 223 223 VAL C C 13 177.732 . . 1 . . . . . . . . 5759 1 385 . 1 1 224 224 ALA H H 1 9.008 . . 1 . . . . . . . . 5759 1 386 . 1 1 224 224 ALA N N 15 116.617 . . 1 . . . . . . . . 5759 1 387 . 1 1 224 224 ALA CA C 13 53.781 . . 1 . . . . . . . . 5759 1 388 . 1 1 224 224 ALA C C 13 179.815 . . 1 . . . . . . . . 5759 1 389 . 1 1 224 224 ALA CB C 13 18.554 . . 1 . . . . . . . . 5759 1 390 . 1 1 225 225 ASN H H 1 7.26 . . 1 . . . . . . . . 5759 1 391 . 1 1 225 225 ASN N N 15 112.764 . . 1 . . . . . . . . 5759 1 392 . 1 1 225 225 ASN CA C 13 52.613 . . 1 . . . . . . . . 5759 1 393 . 1 1 225 225 ASN C C 13 174.728 . . 1 . . . . . . . . 5759 1 394 . 1 1 225 225 ASN CB C 13 39.584 . . 1 . . . . . . . . 5759 1 395 . 1 1 226 226 GLY H H 1 7.702 . . 1 . . . . . . . . 5759 1 396 . 1 1 226 226 GLY N N 15 109.758 . . 1 . . . . . . . . 5759 1 397 . 1 1 226 226 GLY CA C 13 44.978 . . 1 . . . . . . . . 5759 1 398 . 1 1 226 226 GLY C C 13 171.796 . . 1 . . . . . . . . 5759 1 399 . 1 1 227 227 GLN H H 1 8.112 . . 1 . . . . . . . . 5759 1 400 . 1 1 227 227 GLN N N 15 118.279 . . 1 . . . . . . . . 5759 1 401 . 1 1 227 227 GLN CA C 13 54.018 . . 1 . . . . . . . . 5759 1 402 . 1 1 227 227 GLN C C 13 175.103 . . 1 . . . . . . . . 5759 1 403 . 1 1 227 227 GLN CB C 13 30.897 . . 1 . . . . . . . . 5759 1 404 . 1 1 228 228 VAL H H 1 8.895 . . 1 . . . . . . . . 5759 1 405 . 1 1 228 228 VAL N N 15 117.819 . . 1 . . . . . . . . 5759 1 406 . 1 1 228 228 VAL CA C 13 59.374 . . 1 . . . . . . . . 5759 1 407 . 1 1 228 228 VAL C C 13 174.800 . . 1 . . . . . . . . 5759 1 408 . 1 1 228 228 VAL CB C 13 33.526 . . 1 . . . . . . . . 5759 1 409 . 1 1 229 229 ASN H H 1 8.877 . . 1 . . . . . . . . 5759 1 410 . 1 1 229 229 ASN N N 15 121.677 . . 1 . . . . . . . . 5759 1 411 . 1 1 229 229 ASN CA C 13 53.651 . . 1 . . . . . . . . 5759 1 412 . 1 1 229 229 ASN C C 13 175.619 . . 1 . . . . . . . . 5759 1 413 . 1 1 229 229 ASN CB C 13 37.298 . . 1 . . . . . . . . 5759 1 414 . 1 1 230 230 GLY H H 1 8.52 . . 1 . . . . . . . . 5759 1 415 . 1 1 230 230 GLY N N 15 103.324 . . 1 . . . . . . . . 5759 1 416 . 1 1 230 230 GLY CA C 13 45.322 . . 1 . . . . . . . . 5759 1 417 . 1 1 230 230 GLY C C 13 173.109 . . 1 . . . . . . . . 5759 1 418 . 1 1 231 231 ARG H H 1 7.951 . . 1 . . . . . . . . 5759 1 419 . 1 1 231 231 ARG N N 15 119.375 . . 1 . . . . . . . . 5759 1 420 . 1 1 231 231 ARG CA C 13 52.082 . . 1 . . . . . . . . 5759 1 421 . 1 1 231 231 ARG CB C 13 29.183 . . 1 . . . . . . . . 5759 1 422 . 1 1 236 236 ASP CA C 13 57.341 . . 1 . . . . . . . . 5759 1 423 . 1 1 236 236 ASP C C 13 177.927 . . 1 . . . . . . . . 5759 1 424 . 1 1 237 237 GLU H H 1 7.896 . . 1 . . . . . . . . 5759 1 425 . 1 1 237 237 GLU N N 15 120.011 . . 1 . . . . . . . . 5759 1 426 . 1 1 237 237 GLU CA C 13 58.540 . . 1 . . . . . . . . 5759 1 427 . 1 1 237 237 GLU C C 13 179.018 . . 1 . . . . . . . . 5759 1 428 . 1 1 237 237 GLU CB C 13 29.183 . . 1 . . . . . . . . 5759 1 429 . 1 1 238 238 ALA H H 1 8.635 . . 1 . . . . . . . . 5759 1 430 . 1 1 238 238 ALA N N 15 119.671 . . 1 . . . . . . . . 5759 1 431 . 1 1 238 238 ALA CA C 13 54.791 . . 1 . . . . . . . . 5759 1 432 . 1 1 238 238 ALA C C 13 180.011 . . 1 . . . . . . . . 5759 1 433 . 1 1 238 238 ALA CB C 13 17.182 . . 1 . . . . . . . . 5759 1 434 . 1 1 239 239 LYS H H 1 8.248 . . 1 . . . . . . . . 5759 1 435 . 1 1 239 239 LYS N N 15 121.991 . . 1 . . . . . . . . 5759 1 436 . 1 1 239 239 LYS CA C 13 59.649 . . 1 . . . . . . . . 5759 1 437 . 1 1 239 239 LYS C C 13 175.993 . . 1 . . . . . . . . 5759 1 438 . 1 1 239 239 LYS CB C 13 29.755 . . 1 . . . . . . . . 5759 1 439 . 1 1 240 240 ARG H H 1 7.411 . . 1 . . . . . . . . 5759 1 440 . 1 1 240 240 ARG N N 15 120.005 . . 1 . . . . . . . . 5759 1 441 . 1 1 240 240 ARG CA C 13 58.231 . . 1 . . . . . . . . 5759 1 442 . 1 1 243 243 GLY C C 13 175.143 . . 1 . . . . . . . . 5759 1 443 . 1 1 244 244 LEU H H 1 7.025 . . 1 . . . . . . . . 5759 1 444 . 1 1 244 244 LEU N N 15 119.728 . . 1 . . . . . . . . 5759 1 445 . 1 1 244 244 LEU CA C 13 53.297 . . 1 . . . . . . . . 5759 1 446 . 1 1 244 244 LEU C C 13 173.569 . . 1 . . . . . . . . 5759 1 447 . 1 1 244 244 LEU CB C 13 40.384 . . 1 . . . . . . . . 5759 1 448 . 1 1 245 245 LEU H H 1 6.851 . . 1 . . . . . . . . 5759 1 449 . 1 1 245 245 LEU N N 15 118.88 . . 1 . . . . . . . . 5759 1 450 . 1 1 245 245 LEU CA C 13 53.36 . . 1 . . . . . . . . 5759 1 451 . 1 1 245 245 LEU CB C 13 42.213 . . 1 . . . . . . . . 5759 1 452 . 1 1 264 264 LEU C C 13 170.000 . . 1 . . . . . . . . 5759 1 453 . 1 1 265 265 ALA H H 1 7.011 . . 1 . . . . . . . . 5759 1 454 . 1 1 265 265 ALA N N 15 113.32 . . 1 . . . . . . . . 5759 1 455 . 1 1 265 265 ALA CA C 13 53.503 . . 1 . . . . . . . . 5759 1 456 . 1 1 265 265 ALA C C 13 178.559 . . 1 . . . . . . . . 5759 1 457 . 1 1 266 266 LYS H H 1 7.298 . . 1 . . . . . . . . 5759 1 458 . 1 1 266 266 LYS N N 15 116.299 . . 1 . . . . . . . . 5759 1 459 . 1 1 266 266 LYS CA C 13 56.541 . . 1 . . . . . . . . 5759 1 460 . 1 1 266 266 LYS C C 13 176.481 . . 1 . . . . . . . . 5759 1 461 . 1 1 266 266 LYS CB C 13 32.955 . . 1 . . . . . . . . 5759 1 462 . 1 1 267 267 SER H H 1 7.139 . . 1 . . . . . . . . 5759 1 463 . 1 1 267 267 SER N N 15 114.461 . . 1 . . . . . . . . 5759 1 464 . 1 1 267 267 SER CA C 13 53.758 . . 1 . . . . . . . . 5759 1 465 . 1 1 267 267 SER CB C 13 61.072 . . 1 . . . . . . . . 5759 1 466 . 1 1 270 270 HIS CA C 13 61.502 . . 1 . . . . . . . . 5759 1 467 . 1 1 270 270 HIS C C 13 177.803 . . 1 . . . . . . . . 5759 1 468 . 1 1 271 271 ARG H H 1 7.576 . . 1 . . . . . . . . 5759 1 469 . 1 1 271 271 ARG N N 15 117.508 . . 1 . . . . . . . . 5759 1 470 . 1 1 271 271 ARG CA C 13 60.385 . . 1 . . . . . . . . 5759 1 471 . 1 1 271 271 ARG C C 13 177.928 . . 1 . . . . . . . . 5759 1 472 . 1 1 271 271 ARG CB C 13 29.526 . . 1 . . . . . . . . 5759 1 473 . 1 1 272 272 GLN H H 1 8.34 . . 1 . . . . . . . . 5759 1 474 . 1 1 272 272 GLN N N 15 116.794 . . 1 . . . . . . . . 5759 1 475 . 1 1 272 272 GLN CA C 13 58.126 . . 1 . . . . . . . . 5759 1 476 . 1 1 272 272 GLN CB C 13 27.011 . . 1 . . . . . . . . 5759 1 477 . 1 1 273 273 GLU H H 1 7.474 . . 1 . . . . . . . . 5759 1 478 . 1 1 273 273 GLU N N 15 119.003 . . 1 . . . . . . . . 5759 1 479 . 1 1 273 273 GLU CA C 13 59.492 . . 1 . . . . . . . . 5759 1 480 . 1 1 273 273 GLU C C 13 178.149 . . 1 . . . . . . . . 5759 1 481 . 1 1 273 273 GLU CB C 13 30.097 . . 1 . . . . . . . . 5759 1 482 . 1 1 274 274 LEU H H 1 7.019 . . 1 . . . . . . . . 5759 1 483 . 1 1 274 274 LEU N N 15 115.557 . . 1 . . . . . . . . 5759 1 484 . 1 1 274 274 LEU CA C 13 55.485 . . 1 . . . . . . . . 5759 1 485 . 1 1 274 274 LEU CB C 13 40.270 . . 1 . . . . . . . . 5759 1 486 . 1 1 278 278 PRO CA C 13 64.168 . . 1 . . . . . . . . 5759 1 487 . 1 1 278 278 PRO C C 13 179.583 . . 1 . . . . . . . . 5759 1 488 . 1 1 279 279 GLU H H 1 9.953 . . 1 . . . . . . . . 5759 1 489 . 1 1 279 279 GLU N N 15 121.814 . . 1 . . . . . . . . 5759 1 490 . 1 1 279 279 GLU CA C 13 57.812 . . 1 . . . . . . . . 5759 1 491 . 1 1 279 279 GLU C C 13 177.507 . . 1 . . . . . . . . 5759 1 492 . 1 1 279 279 GLU CB C 13 26.554 . . 1 . . . . . . . . 5759 1 493 . 1 1 280 280 ARG H H 1 8.504 . . 1 . . . . . . . . 5759 1 494 . 1 1 280 280 ARG N N 15 120.647 . . 1 . . . . . . . . 5759 1 495 . 1 1 280 280 ARG CA C 13 55.825 . . 1 . . . . . . . . 5759 1 496 . 1 1 280 280 ARG C C 13 176.343 . . 1 . . . . . . . . 5759 1 497 . 1 1 280 280 ARG CB C 13 29.412 . . 1 . . . . . . . . 5759 1 498 . 1 1 281 281 ILE H H 1 7.819 . . 1 . . . . . . . . 5759 1 499 . 1 1 281 281 ILE N N 15 119.905 . . 1 . . . . . . . . 5759 1 500 . 1 1 281 281 ILE CA C 13 67.629 . . 1 . . . . . . . . 5759 1 501 . 1 1 302 302 THR H H 1 8.665 . . 1 . . . . . . . . 5759 1 502 . 1 1 302 302 THR N N 15 116.44 . . 1 . . . . . . . . 5759 1 503 . 1 1 302 302 THR CA C 13 61.950 . . 1 . . . . . . . . 5759 1 504 . 1 1 302 302 THR C C 13 174.078 . . 1 . . . . . . . . 5759 1 505 . 1 1 302 302 THR CB C 13 69.758 . . 1 . . . . . . . . 5759 1 506 . 1 1 303 303 SER H H 1 7.608 . . 1 . . . . . . . . 5759 1 507 . 1 1 303 303 SER N N 15 113.046 . . 1 . . . . . . . . 5759 1 508 . 1 1 303 303 SER CA C 13 56.107 . . 1 . . . . . . . . 5759 1 509 . 1 1 303 303 SER C C 13 171.463 . . 1 . . . . . . . . 5759 1 510 . 1 1 303 303 SER CB C 13 65.072 . . 1 . . . . . . . . 5759 1 511 . 1 1 304 304 ASP H H 1 8.452 . . 1 . . . . . . . . 5759 1 512 . 1 1 304 304 ASP N N 15 121.342 . . 1 . . . . . . . . 5759 1 513 . 1 1 304 304 ASP CA C 13 54.631 . . 1 . . . . . . . . 5759 1 514 . 1 1 304 304 ASP C C 13 177.110 . . 1 . . . . . . . . 5759 1 515 . 1 1 304 304 ASP CB C 13 38.784 . . 1 . . . . . . . . 5759 1 516 . 1 1 305 305 TYR H H 1 8.43 . . 1 . . . . . . . . 5759 1 517 . 1 1 305 305 TYR N N 15 126.198 . . 1 . . . . . . . . 5759 1 518 . 1 1 305 305 TYR CA C 13 56.242 . . 1 . . . . . . . . 5759 1 519 . 1 1 305 305 TYR C C 13 172.054 . . 1 . . . . . . . . 5759 1 520 . 1 1 305 305 TYR CB C 13 40.841 . . 1 . . . . . . . . 5759 1 521 . 1 1 306 306 GLU H H 1 7.674 . . 1 . . . . . . . . 5759 1 522 . 1 1 306 306 GLU N N 15 129.663 . . 1 . . . . . . . . 5759 1 523 . 1 1 306 306 GLU CA C 13 54.476 . . 1 . . . . . . . . 5759 1 524 . 1 1 306 306 GLU C C 13 172.958 . . 1 . . . . . . . . 5759 1 525 . 1 1 306 306 GLU CB C 13 29.183 . . 1 . . . . . . . . 5759 1 526 . 1 1 307 307 PHE H H 1 8.491 . . 1 . . . . . . . . 5759 1 527 . 1 1 307 307 PHE N N 15 129.804 . . 1 . . . . . . . . 5759 1 528 . 1 1 307 307 PHE CA C 13 53.988 . . 1 . . . . . . . . 5759 1 529 . 1 1 307 307 PHE C C 13 173.518 . . 1 . . . . . . . . 5759 1 530 . 1 1 307 307 PHE CB C 13 41.984 . . 1 . . . . . . . . 5759 1 531 . 1 1 308 308 HIS H H 1 8.948 . . 1 . . . . . . . . 5759 1 532 . 1 1 308 308 HIS N N 15 123.348 . . 1 . . . . . . . . 5759 1 533 . 1 1 308 308 HIS CA C 13 56.596 . . 1 . . . . . . . . 5759 1 534 . 1 1 308 308 HIS C C 13 174.971 . . 1 . . . . . . . . 5759 1 535 . 1 1 308 308 HIS CB C 13 25.640 . . 1 . . . . . . . . 5759 1 536 . 1 1 309 309 GLY H H 1 8.334 . . 1 . . . . . . . . 5759 1 537 . 1 1 309 309 GLY N N 15 102.582 . . 1 . . . . . . . . 5759 1 538 . 1 1 309 309 GLY CA C 13 44.688 . . 1 . . . . . . . . 5759 1 539 . 1 1 309 309 GLY C C 13 173.487 . . 1 . . . . . . . . 5759 1 540 . 1 1 310 310 VAL H H 1 7.477 . . 1 . . . . . . . . 5759 1 541 . 1 1 310 310 VAL N N 15 123.723 . . 1 . . . . . . . . 5759 1 542 . 1 1 310 310 VAL CA C 13 60.875 . . 1 . . . . . . . . 5759 1 543 . 1 1 310 310 VAL C C 13 174.625 . . 1 . . . . . . . . 5759 1 544 . 1 1 310 310 VAL CB C 13 32.269 . . 1 . . . . . . . . 5759 1 545 . 1 1 311 311 GLN H H 1 8.358 . . 1 . . . . . . . . 5759 1 546 . 1 1 311 311 GLN N N 15 125.986 . . 1 . . . . . . . . 5759 1 547 . 1 1 311 311 GLN CA C 13 55.652 . . 1 . . . . . . . . 5759 1 548 . 1 1 311 311 GLN C C 13 173.524 . . 1 . . . . . . . . 5759 1 549 . 1 1 311 311 GLN CB C 13 27.240 . . 1 . . . . . . . . 5759 1 550 . 1 1 312 312 LEU H H 1 8.621 . . 1 . . . . . . . . 5759 1 551 . 1 1 312 312 LEU N N 15 128.602 . . 1 . . . . . . . . 5759 1 552 . 1 1 312 312 LEU CA C 13 53.330 . . 1 . . . . . . . . 5759 1 553 . 1 1 312 312 LEU C C 13 177.351 . . 1 . . . . . . . . 5759 1 554 . 1 1 312 312 LEU CB C 13 40.727 . . 1 . . . . . . . . 5759 1 555 . 1 1 313 313 LYS H H 1 8.538 . . 1 . . . . . . . . 5759 1 556 . 1 1 313 313 LYS N N 15 124.607 . . 1 . . . . . . . . 5759 1 557 . 1 1 313 313 LYS CA C 13 53.190 . . 1 . . . . . . . . 5759 1 558 . 1 1 313 313 LYS C C 13 175.508 . . 1 . . . . . . . . 5759 1 559 . 1 1 313 313 LYS CB C 13 33.526 . . 1 . . . . . . . . 5759 1 560 . 1 1 314 314 LYS H H 1 8.713 . . 1 . . . . . . . . 5759 1 561 . 1 1 314 314 LYS N N 15 121.814 . . 1 . . . . . . . . 5759 1 562 . 1 1 314 314 LYS CA C 13 58.295 . . 1 . . . . . . . . 5759 1 563 . 1 1 314 314 LYS C C 13 177.484 . . 1 . . . . . . . . 5759 1 564 . 1 1 314 314 LYS CB C 13 31.926 . . 1 . . . . . . . . 5759 1 565 . 1 1 315 315 GLY H H 1 8.6 . . 1 . . . . . . . . 5759 1 566 . 1 1 315 315 GLY N N 15 117.183 . . 1 . . . . . . . . 5759 1 567 . 1 1 315 315 GLY CA C 13 44.686 . . 1 . . . . . . . . 5759 1 568 . 1 1 328 328 ASP H H 1 9.445 . . 1 . . . . . . . . 5759 1 569 . 1 1 328 328 ASP N N 15 124.289 . . 1 . . . . . . . . 5759 1 570 . 1 1 328 328 ASP CA C 13 57.147 . . 1 . . . . . . . . 5759 1 571 . 1 1 328 328 ASP C C 13 176.894 . . 1 . . . . . . . . 5759 1 572 . 1 1 329 329 GLU H H 1 8.716 . . 1 . . . . . . . . 5759 1 573 . 1 1 329 329 GLU N N 15 116.016 . . 1 . . . . . . . . 5759 1 574 . 1 1 329 329 GLU CA C 13 57.516 . . 1 . . . . . . . . 5759 1 575 . 1 1 330 330 ARG H H 1 7.161 . . 1 . . . . . . . . 5759 1 576 . 1 1 330 330 ARG N N 15 123.971 . . 1 . . . . . . . . 5759 1 577 . 1 1 330 330 ARG CA C 13 54.603 . . 1 . . . . . . . . 5759 1 578 . 1 1 335 335 PRO CA C 13 63.653 . . 1 . . . . . . . . 5759 1 579 . 1 1 335 335 PRO C C 13 179.799 . . 1 . . . . . . . . 5759 1 580 . 1 1 336 336 MET H H 1 8.723 . . 1 . . . . . . . . 5759 1 581 . 1 1 336 336 MET N N 15 115.945 . . 1 . . . . . . . . 5759 1 582 . 1 1 336 336 MET CA C 13 53.822 . . 1 . . . . . . . . 5759 1 583 . 1 1 336 336 MET CB C 13 29.412 . . 1 . . . . . . . . 5759 1 584 . 1 1 337 337 HIS H H 1 8.133 . . 1 . . . . . . . . 5759 1 585 . 1 1 337 337 HIS N N 15 123.759 . . 1 . . . . . . . . 5759 1 586 . 1 1 337 337 HIS CA C 13 55.04 . . 1 . . . . . . . . 5759 1 587 . 1 1 337 337 HIS C C 13 174.224 . . 1 . . . . . . . . 5759 1 588 . 1 1 338 338 VAL H H 1 8.088 . . 1 . . . . . . . . 5759 1 589 . 1 1 338 338 VAL N N 15 126.552 . . 1 . . . . . . . . 5759 1 590 . 1 1 338 338 VAL CA C 13 61.386 . . 1 . . . . . . . . 5759 1 591 . 1 1 338 338 VAL C C 13 174.805 . . 1 . . . . . . . . 5759 1 592 . 1 1 338 338 VAL CB C 13 29.869 . . 1 . . . . . . . . 5759 1 593 . 1 1 339 339 ASP H H 1 10.117 . . 1 . . . . . . . . 5759 1 594 . 1 1 339 339 ASP N N 15 131.289 . . 1 . . . . . . . . 5759 1 595 . 1 1 339 339 ASP CA C 13 51.369 . . 1 . . . . . . . . 5759 1 596 . 1 1 339 339 ASP C C 13 176.507 . . 1 . . . . . . . . 5759 1 597 . 1 1 339 339 ASP CB C 13 41.641 . . 1 . . . . . . . . 5759 1 598 . 1 1 340 340 PHE H H 1 9.445 . . 1 . . . . . . . . 5759 1 599 . 1 1 340 340 PHE N N 15 124.289 . . 1 . . . . . . . . 5759 1 600 . 1 1 340 340 PHE CA C 13 55.406 . . 1 . . . . . . . . 5759 1 601 . 1 1 340 340 PHE C C 13 176.894 . . 1 . . . . . . . . 5759 1 602 . 1 1 340 340 PHE CB C 13 35.355 . . 1 . . . . . . . . 5759 1 603 . 1 1 341 341 SER H H 1 8.716 . . 1 . . . . . . . . 5759 1 604 . 1 1 341 341 SER N N 15 116.016 . . 1 . . . . . . . . 5759 1 605 . 1 1 341 341 SER CA C 13 57.516 . . 1 . . . . . . . . 5759 1 606 . 1 1 341 341 SER C C 13 173.943 . . 1 . . . . . . . . 5759 1 607 . 1 1 342 342 ARG H H 1 7.16 . . 1 . . . . . . . . 5759 1 608 . 1 1 342 342 ARG N N 15 123.971 . . 1 . . . . . . . . 5759 1 609 . 1 1 342 342 ARG CA C 13 57.488 . . 1 . . . . . . . . 5759 1 610 . 1 1 342 342 ARG CB C 13 30.212 . . 1 . . . . . . . . 5759 1 611 . 1 1 386 386 GLY CA C 13 44.9 . . 1 . . . . . . . . 5759 1 612 . 1 1 386 386 GLY C C 13 174.006 . . 1 . . . . . . . . 5759 1 613 . 1 1 387 387 ALA H H 1 7.606 . . 1 . . . . . . . . 5759 1 614 . 1 1 387 387 ALA N N 15 123.688 . . 1 . . . . . . . . 5759 1 615 . 1 1 387 387 ALA CA C 13 52.152 . . 1 . . . . . . . . 5759 1 616 . 1 1 387 387 ALA C C 13 176.982 . . 1 . . . . . . . . 5759 1 617 . 1 1 387 387 ALA CB C 13 19.011 . . 1 . . . . . . . . 5759 1 618 . 1 1 388 388 GLN H H 1 8.360 . . 1 . . . . . . . . 5759 1 619 . 1 1 388 388 GLN N N 15 122.415 . . 1 . . . . . . . . 5759 1 620 . 1 1 388 388 GLN CA C 13 53.892 . . 1 . . . . . . . . 5759 1 621 . 1 1 388 388 GLN C C 13 174.833 . . 1 . . . . . . . . 5759 1 622 . 1 1 388 388 GLN CB C 13 28.954 . . 1 . . . . . . . . 5759 1 623 . 1 1 389 389 ILE H H 1 8.536 . . 1 . . . . . . . . 5759 1 624 . 1 1 389 389 ILE N N 15 126.764 . . 1 . . . . . . . . 5759 1 625 . 1 1 389 389 ILE CA C 13 58.702 . . 1 . . . . . . . . 5759 1 626 . 1 1 389 389 ILE C C 13 175.830 . . 1 . . . . . . . . 5759 1 627 . 1 1 389 389 ILE CB C 13 34.441 . . 1 . . . . . . . . 5759 1 628 . 1 1 390 390 GLN H H 1 9.455 . . 1 . . . . . . . . 5759 1 629 . 1 1 390 390 GLN N N 15 129.345 . . 1 . . . . . . . . 5759 1 630 . 1 1 390 390 GLN CA C 13 54.015 . . 1 . . . . . . . . 5759 1 631 . 1 1 390 390 GLN C C 13 174.774 . . 1 . . . . . . . . 5759 1 632 . 1 1 390 390 GLN CB C 13 30.555 . . 1 . . . . . . . . 5759 1 633 . 1 1 391 391 HIS H H 1 8.926 . . 1 . . . . . . . . 5759 1 634 . 1 1 391 391 HIS N N 15 125.354 . . 1 . . . . . . . . 5759 1 635 . 1 1 391 391 HIS CA C 13 52.650 . . 1 . . . . . . . . 5759 1 636 . 1 1 391 391 HIS C C 13 174.610 . . 1 . . . . . . . . 5759 1 637 . 1 1 391 391 HIS CB C 13 34.212 . . 1 . . . . . . . . 5759 1 638 . 1 1 392 392 LYS H H 1 8.778 . . 1 . . . . . . . . 5759 1 639 . 1 1 392 392 LYS N N 15 118.986 . . 1 . . . . . . . . 5759 1 640 . 1 1 392 392 LYS CA C 13 54.513 . . 1 . . . . . . . . 5759 1 641 . 1 1 392 392 LYS CB C 13 34.898 . . 1 . . . . . . . . 5759 1 642 . 1 1 397 397 SER CA C 13 60.652 . . 1 . . . . . . . . 5759 1 643 . 1 1 397 397 SER C C 13 172.009 . . 1 . . . . . . . . 5759 1 644 . 1 1 398 398 GLY H H 1 8.537 . . 1 . . . . . . . . 5759 1 645 . 1 1 398 398 GLY N N 15 102.652 . . 1 . . . . . . . . 5759 1 646 . 1 1 398 398 GLY CA C 13 44.662 . . 1 . . . . . . . . 5759 1 647 . 1 1 399 399 VAL CA C 13 60.541 . . 1 . . . . . . . . 5759 1 648 . 1 1 399 399 VAL C C 13 175.972 . . 1 . . . . . . . . 5759 1 649 . 1 1 400 400 GLN H H 1 8.819 . . 1 . . . . . . . . 5759 1 650 . 1 1 400 400 GLN N N 15 125.019 . . 1 . . . . . . . . 5759 1 651 . 1 1 400 400 GLN CA C 13 59.054 . . 1 . . . . . . . . 5759 1 652 . 1 1 400 400 GLN C C 13 175.411 . . 1 . . . . . . . . 5759 1 653 . 1 1 400 400 GLN CB C 13 28.497 . . 1 . . . . . . . . 5759 1 654 . 1 1 401 401 ALA H H 1 7.314 . . 1 . . . . . . . . 5759 1 655 . 1 1 401 401 ALA N N 15 117.466 . . 1 . . . . . . . . 5759 1 656 . 1 1 401 401 ALA CA C 13 51.734 . . 1 . . . . . . . . 5759 1 657 . 1 1 401 401 ALA CB C 13 21.068 . . 1 . . . . . . . . 5759 1 658 . 1 1 402 402 LEU H H 1 8.585 . . 1 . . . . . . . . 5759 1 659 . 1 1 402 402 LEU N N 15 119.622 . . 1 . . . . . . . . 5759 1 660 . 1 1 408 408 PRO CA C 13 64.631 . . 1 . . . . . . . . 5759 1 661 . 1 1 408 408 PRO C C 13 178.121 . . 1 . . . . . . . . 5759 1 662 . 1 1 409 409 ALA H H 1 8.650 . . 1 . . . . . . . . 5759 1 663 . 1 1 409 409 ALA N N 15 121.673 . . 1 . . . . . . . . 5759 1 664 . 1 1 409 409 ALA CA C 13 53.939 . . 1 . . . . . . . . 5759 1 665 . 1 1 409 409 ALA C C 13 178.641 . . 1 . . . . . . . . 5759 1 666 . 1 1 409 409 ALA CB C 13 17.868 . . 1 . . . . . . . . 5759 1 667 . 1 1 410 410 THR H H 1 8.127 . . 1 . . . . . . . . 5759 1 668 . 1 1 410 410 THR N N 15 108.309 . . 1 . . . . . . . . 5759 1 669 . 1 1 410 410 THR CA C 13 61.525 . . 1 . . . . . . . . 5759 1 670 . 1 1 410 410 THR C C 13 175.738 . . 1 . . . . . . . . 5759 1 671 . 1 1 410 410 THR CB C 13 69.415 . . 1 . . . . . . . . 5759 1 672 . 1 1 411 411 THR H H 1 9.043 . . 1 . . . . . . . . 5759 1 673 . 1 1 411 411 THR N N 15 119.658 . . 1 . . . . . . . . 5759 1 674 . 1 1 411 411 THR CA C 13 60.551 . . 1 . . . . . . . . 5759 1 675 . 1 1 411 411 THR C C 13 173.973 . . 1 . . . . . . . . 5759 1 676 . 1 1 411 411 THR CB C 13 70.444 . . 1 . . . . . . . . 5759 1 677 . 1 1 412 412 LYS H H 1 8.942 . . 1 . . . . . . . . 5759 1 678 . 1 1 412 412 LYS N N 15 120.93 . . 1 . . . . . . . . 5759 1 679 . 1 1 412 412 LYS CA C 13 54.790 . . 1 . . . . . . . . 5759 1 680 . 1 1 412 412 LYS C C 13 174.015 . . 1 . . . . . . . . 5759 1 681 . 1 1 412 412 LYS CB C 13 33.869 . . 1 . . . . . . . . 5759 1 682 . 1 1 413 413 ALA H H 1 8.013 . . 1 . . . . . . . . 5759 1 683 . 1 1 413 413 ALA N N 15 125.031 . . 1 . . . . . . . . 5759 1 684 . 1 1 413 413 ALA CA C 13 51.034 . . 1 . . . . . . . . 5759 1 685 . 1 1 413 413 ALA C C 13 177.108 . . 1 . . . . . . . . 5759 1 686 . 1 1 413 413 ALA CB C 13 18.325 . . 1 . . . . . . . . 5759 1 687 . 1 1 414 414 VAL H H 1 7.889 . . 1 . . . . . . . . 5759 1 688 . 1 1 414 414 VAL N N 15 126.693 . . 1 . . . . . . . . 5759 1 689 . 1 1 414 414 VAL CA C 13 63.558 . . 1 . . . . . . . . 5759 1 690 . 1 1 414 414 VAL CB C 13 32.612 . . 1 . . . . . . . . 5759 1 stop_ save_