data_4061 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4061 _Entry.Title ; Overexpression of Myoglobin and Assignment of Its Amide, C Alpha and C Beta Resonances ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1997-10-02 _Entry.Accession_date 1997-10-03 _Entry.Last_release_date . _Entry.Original_release_date . _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 Patricia Jennings . A. . 4061 2 Martin Stone . J. . 4061 3 Peter Wright . E. . 4061 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4061 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 267 4061 '15N chemical shifts' 143 4061 '1H chemical shifts' 143 4061 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2000-03-21 . updated author 'sample concentrations added and sequence renumbered' 4061 1 . . 1998-02-25 . reformat BMRB 'converted to NMR-STAR version 2.1' 4061 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4061 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 96088117 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Jennings, P. A., Stone, M. J., and Wright, P. E., "Overexpession of Myoglobin and Assignment of Its amide, C Alpha and C Beta Resonances," J. Biomol. NMR 6, 271-276 (1995). ; _Citation.Title ; Overexpression of Myoglobin and Assignment of Its Amide, C Alpha and C Beta Resonances ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _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 271 _Citation.Page_last 276 _Citation.Year 1995 _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 Patricia Jennings . A. . 4061 1 2 Martin Stone . J. . 4061 1 3 Peter Wright . E. . 4061 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Heme protein' 4061 1 'Heteronuclear NMR' 4061 1 'Inclusion bodies' 4061 1 Myoglobin 4061 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_MbCO _Assembly.Sf_category assembly _Assembly.Sf_framecode MbCO _Assembly.Entry_ID 4061 _Assembly.ID 1 _Assembly.Name 'myoglobin carbon monoxide complex' _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 no _Assembly.Thiol_state . _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 4061 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 apomyoglobin 1 $apoMb . . . native . . . . . 4061 1 2 'Iron protoporphyrin IX' 2 $entity_PP9 . . . native . . . . . 4061 1 3 'Carbon monoxide' 3 $entity_CMO . . . native . . . . . 4061 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID MbCO abbreviation 4061 1 'myoglobin carbon monoxide complex' system 4061 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Oxygen storage protein' 4061 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_apoMb _Entity.Sf_category entity _Entity.Sf_framecode apoMb _Entity.Entry_ID 4061 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name apomyoglobin _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 ; MVLSEGEWQLVLHVWAKVEA DVAGHGQDILIRLFKSHPET LEKFDRFKHLKTEAEMKASE DLKKHGVTVLTALGAILKKK GHHEAELKPLAQSHATKHKI PIKYLEFISEAIIHVLHSRH PGDFGADAQGAMNKALELFR KDIAAKYKELGYQG ; _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 154 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1027 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 2 no BMRB 1029 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 3 no BMRB 1200 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 4 no BMRB 1413 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 5 no BMRB 1455 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 6 no BMRB 1457 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 7 no BMRB 1459 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 8 no BMRB 1461 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 9 no BMRB 1463 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 10 no BMRB 1465 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 11 no BMRB 1467 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 12 no BMRB 1469 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 13 no BMRB 1471 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 14 no BMRB 15589 . Apomyoglobin_(1-77) . . . . . 50.00 77 100.00 100.00 7.65e-45 . . . . 4061 1 15 no BMRB 16217 . apomyoglobin . . . . . 77.27 119 100.00 100.00 2.88e-76 . . . . 4061 1 16 no BMRB 16218 . apoMb_1-119_fragment . . . . . 77.27 119 100.00 100.00 2.88e-76 . . . . 4061 1 17 no BMRB 16499 . 1-77_Apomyoglobin . . . . . 50.65 78 100.00 100.00 7.31e-46 . . . . 4061 1 18 no BMRB 16500 . (1-119)Apomyoglobin . . . . . 77.92 120 100.00 100.00 3.87e-77 . . . . 4061 1 19 no BMRB 16501 . (1-153)Apomyoglobin . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 20 no BMRB 1752 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 21 no BMRB 2345 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 22 no BMRB 2346 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 23 no BMRB 2347 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 24 no BMRB 2348 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 25 no BMRB 2431 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 26 no BMRB 2432 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 27 no BMRB 2433 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 28 no BMRB 2434 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 29 no BMRB 291 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 30 no BMRB 292 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 31 no BMRB 293 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 32 no BMRB 40 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 33 no BMRB 4062 . apomyoglobin . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 34 no BMRB 426 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 35 no BMRB 4568 . myoglobin . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 36 no BMRB 4676 . "unfolded myoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 37 no BMRB 4695 . myoglobin . . . . . 99.35 153 99.35 99.35 1.88e-102 . . . . 4061 1 38 no PDB 101M . "Sperm Whale Myoglobin F46v N-Butyl Isocyanide At Ph 9.0" . . . . . 100.00 154 98.70 99.35 4.80e-103 . . . . 4061 1 39 no PDB 102M . "Sperm Whale Myoglobin H64a Aquomet At Ph 9.0" . . . . . 100.00 154 98.70 99.35 7.76e-103 . . . . 4061 1 40 no PDB 103M . "Sperm Whale Myoglobin H64a N-Butyl Isocyanide At Ph 9.0" . . . . . 100.00 154 98.70 99.35 7.76e-103 . . . . 4061 1 41 no PDB 104M . "Sperm Whale Myoglobin N-Butyl Isocyanide At Ph 7.0" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 42 no PDB 105M . "Sperm Whale Myoglobin N-Butyl Isocyanide At Ph 9.0" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 43 no PDB 106M . "Sperm Whale Myoglobin V68f Ethyl Isocyanide At Ph 9.0" . . . . . 100.00 154 98.70 99.35 3.65e-103 . . . . 4061 1 44 no PDB 107M . "Sperm Whale Myoglobin V68f N-Butyl Isocyanide At Ph 9.0" . . . . . 100.00 154 98.70 99.35 3.65e-103 . . . . 4061 1 45 no PDB 108M . "Sperm Whale Myoglobin V68f N-Butyl Isocyanide At Ph 7.0" . . . . . 100.00 154 98.70 99.35 3.65e-103 . . . . 4061 1 46 no PDB 109M . "Sperm Whale Myoglobin D122n Ethyl Isocyanide At Ph 9.0" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 47 no PDB 110M . "Sperm Whale Myoglobin D122n Methyl Isocyanide At Ph 9.0" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 48 no PDB 111M . "Sperm Whale Myoglobin D122n N-Butyl Isocyanide At Ph 9.0" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 49 no PDB 112M . "Sperm Whale Myoglobin D122n N-Propyl Isocyanide At Ph 9.0" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 50 no PDB 1A6G . "Carbonmonoxy-Myoglobin, Atomic Resolution" . . . . . 98.05 151 99.34 100.00 2.17e-101 . . . . 4061 1 51 no PDB 1A6K . "Aquomet-Myoglobin, Atomic Resolution" . . . . . 98.05 151 100.00 100.00 9.24e-102 . . . . 4061 1 52 no PDB 1A6M . "Oxy-Myoglobin, Atomic Resolution" . . . . . 98.05 151 100.00 100.00 9.24e-102 . . . . 4061 1 53 no PDB 1A6N . "Deoxy-Myoglobin, Atomic Resolution" . . . . . 98.05 151 100.00 100.00 9.24e-102 . . . . 4061 1 54 no PDB 1ABS . "Photolysed Carbonmonoxy-Myoglobin At 20 K" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 55 no PDB 1AJG . "Carbonmonoxy Myoglobin At 40 K" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 56 no PDB 1AJH . "Photoproduct Of Carbonmonoxy Myoglobin At 40 K" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 57 no PDB 1BVC . "Structure Of A Biliverdin Apomyoglobin Complex (Form D) At 118 K" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 58 no PDB 1BVD . "Structure Of A Biliverdin Apomyoglobin Complex (Form B) At 98 K" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 59 no PDB 1BZ6 . "Atomic Resolution Crystal Structure Aquomet-Myoglobin From Sperm Whale At Room Temperature" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 60 no PDB 1BZP . "Atomic Resolution Crystal Structure Analysis Of Native Deoxy And Co Myoglobin From Sperm Whale At Room Temperature" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 61 no PDB 1BZR . "Atomic Resolution Crystal Structure Analysis Of Native Deoxy And Co Myoglobin From Sperm Whale At Room Temperature" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 62 no PDB 1CH1 . "Recombinant Sperm Whale Myoglobin L89g Mutatnt (Met)" . . . . . 100.00 154 98.70 99.35 9.86e-103 . . . . 4061 1 63 no PDB 1CH2 . "Recombinant Sperm Whale Myoglobin L89f Mutant (Met)" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 64 no PDB 1CH3 . "Recombinant Sperm Whale Myoglobin L89w Mutant (Met)" . . . . . 100.00 154 98.70 99.35 5.41e-103 . . . . 4061 1 65 no PDB 1CH5 . "Recombinant Sperm Whale Myoglobin H97v Mutant (Met)" . . . . . 100.00 154 98.70 99.35 1.04e-102 . . . . 4061 1 66 no PDB 1CH7 . "Recombinant Sperm Whale Myoglobin H97f Mutant (Met)" . . . . . 100.00 154 98.70 99.35 6.80e-103 . . . . 4061 1 67 no PDB 1CH9 . "Recombinant Sperm Whale Myoglobin H97q Mutant (Met)" . . . . . 100.00 154 98.70 99.35 3.73e-103 . . . . 4061 1 68 no PDB 1CIK . "Recombinant Sperm Whale Myoglobin I99a Mutant (Met)" . . . . . 100.00 154 98.70 99.35 3.00e-103 . . . . 4061 1 69 no PDB 1CIO . "Recombinant Sperm Whale Myoglobin I99v Mutant (Met)" . . . . . 100.00 154 98.70 100.00 7.91e-104 . . . . 4061 1 70 no PDB 1CO8 . "Recombinant Sperm Whale Myoglobin L104a Mutant (Met)" . . . . . 100.00 154 98.70 99.35 3.69e-103 . . . . 4061 1 71 no PDB 1CO9 . "Recombinant Sperm Whale Myoglobin L104v Mutant (Met)" . . . . . 100.00 154 98.70 100.00 1.21e-103 . . . . 4061 1 72 no PDB 1CP0 . "Recombinant Sperm Whale Myoglobin L104n Mutant (Met)" . . . . . 100.00 154 98.70 99.35 5.77e-103 . . . . 4061 1 73 no PDB 1CP5 . "Recombinant Sperm Whale Myoglobin L104f Mutant (Met)" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 74 no PDB 1CPW . "Recombinant Sperm Whale Myoglobin L104w Mutant (Met)" . . . . . 100.00 154 98.70 99.35 5.41e-103 . . . . 4061 1 75 no PDB 1CQ2 . "Neutron Struture Of Fully Deuterated Sperm Whale Myoglobin At 2.0 Angstrom" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 76 no PDB 1DO1 . "Carbonmonoxy-Myoglobin Mutant L29w At 105k" . . . . . 99.35 154 98.69 99.35 5.98e-102 . . . . 4061 1 77 no PDB 1DO3 . "Carbonmonoxy-Myoglobin (Mutant L29w) After Photolysis At T>180k" . . . . . 99.35 154 98.69 99.35 5.98e-102 . . . . 4061 1 78 no PDB 1DO4 . "Carbonmonoxy-Myoglobin (Mutant L29w) After Photolysis At T<180k" . . . . . 99.35 154 98.69 99.35 5.98e-102 . . . . 4061 1 79 no PDB 1DO7 . "Carbonmonoxy-Myoglobin (Mutant L29w) Rebinding Structure After Photolysis At T< 180k" . . . . . 99.35 154 98.69 99.35 5.98e-102 . . . . 4061 1 80 no PDB 1DTI . "Recombinant Sperm Whale Myoglobin H97d, D122n Mutant (Met)" . . . . . 100.00 154 98.70 99.35 6.80e-103 . . . . 4061 1 81 no PDB 1DTM . "Crystal Structure Of The Sperm-Whale Myoglobin Mutant H93g Complexed With 4-Methylimidazole, Metaquo Form" . . . . . 99.35 153 99.35 99.35 3.58e-102 . . . . 4061 1 82 no PDB 1DUK . "Wild-Type Recombinant Sperm Whale Metaquomyoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 83 no PDB 1DUO . "Sperm Whale Metaquomyoglobin Proximal Histidine Mutant H93g With 1-Methylimidazole As Proximal Ligand." . . . . . 99.35 153 99.35 99.35 3.58e-102 . . . . 4061 1 84 no PDB 1DXC . "Co Complex Of Myoglobin Mb-Yqr At 100k" . . . . . 100.00 154 97.40 98.05 1.73e-101 . . . . 4061 1 85 no PDB 1DXD . "Photolyzed Co Complex Of Myoglobin Mb-Yqr At 20k" . . . . . 100.00 154 97.40 98.05 1.73e-101 . . . . 4061 1 86 no PDB 1EBC . "Sperm Whale Met-Myoglobin:cyanide Complex" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 87 no PDB 1F63 . "Crystal Structure Of Deoxy Sperm Whale Myoglobin Mutant Y(B10)q(E7)r(E10)" . . . . . 100.00 154 97.40 98.05 1.73e-101 . . . . 4061 1 88 no PDB 1F65 . "Crystal Structure Of Oxy Sperm Whale Myoglobin Mutant Y(B10)q(E7)r(E10)" . . . . . 100.00 154 97.40 98.05 1.73e-101 . . . . 4061 1 89 no PDB 1F6H . "Combined Rietveld And Stereochemical Restraint Refinement Of A Protein" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 90 no PDB 1FCS . "Crystal Structure Of A Distal Site Double Mutant Of Sperm Whale Myoglobin At 1.6 Angstroms Resolution" . . . . . 100.00 154 98.05 98.70 1.10e-101 . . . . 4061 1 91 no PDB 1H1X . "Sperm Whale Myoglobin Mutant T67r S92d" . . . . . 100.00 154 98.05 98.70 2.82e-102 . . . . 4061 1 92 no PDB 1HJT . "Sperm Whale Myoglobin (Ferrous, Nitric Oxide Bound)" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 93 no PDB 1IOP . "Incorporation Of A Hemin With The Shortest Acid Side-Chains Into Myoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 94 no PDB 1IRC . "Cysteine Rich Intestinal Protein" . . . . . 100.00 154 99.35 99.35 2.81e-103 . . . . 4061 1 95 no PDB 1J3F . "Crystal Structure Of An Artificial Metalloprotein:cr(iii)(3, 3'-me2-salophen)/apo-a71g Myoglobin" . . . . . 100.00 154 99.35 99.35 7.17e-104 . . . . 4061 1 96 no PDB 1J52 . "Recombinant Sperm Whale Myoglobin In The Presence Of 7atm Xenon" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 97 no PDB 1JDO . "Sperm Whale Myoglobin (Ferrous, Nitric Oxide Bound)" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 98 no PDB 1JP6 . "Sperm Whale Met-Myoglobin (Room Temperature; Room Pressure)" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 99 no PDB 1JP8 . "Sperm Whale Met-Myoglobin (Room Temperature; High Pressure)" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 100 no PDB 1JP9 . "Sperm Whale Met-Myoglobin (Low Temperature; High Pressure)" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 101 no PDB 1JPB . "Sperm Whale Met-Myoglobin (Low Temperature; High Pressure)" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 102 no PDB 1JW8 . "1.3 Angstrom Resolution Crystal Structure Of P6 Form Of Myoglobin" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 103 no PDB 1L2K . "Neutron Structure Determination Of Sperm Whale Met-Myoglobin At 1.5a Resolution." . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 104 no PDB 1LTW . "Recombinant Sperm Whale Myoglobin 29w Mutant (oxy)" . . . . . 100.00 154 98.70 99.35 5.41e-103 . . . . 4061 1 105 no PDB 1LUE . "Recombinant Sperm Whale Myoglobin H64d/v68a/d122n Mutant (met)" . . . . . 100.00 154 98.05 98.70 3.11e-102 . . . . 4061 1 106 no PDB 1MBC . "X-Ray Structure And Refinement Of Carbon-Monoxy (Fe Ii)- Myoglobin At 1.5 Angstroms Resolution" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 107 no PDB 1MBD . "Neutron Diffraction Reveals Oxygen-Histidine Hydrogen Bond In Oxymyoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 108 no PDB 1MBI . "X-Ray Crystal Structure Of The Ferric Sperm Whale Myoglobin: Imidazole Complex At 2.0 Angstroms Resolution" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 109 no PDB 1MBN . "The Stereochemistry Of The Protein Myoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 110 no PDB 1MBO . "Structure And Refinement Of Oxymyoglobin At 1.6 Angstroms Resolution" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 111 no PDB 1MCY . "Sperm Whale Myoglobin (Mutant With Initiator Met And With His 64 Replaced By Gln, Leu 29 Replaced By Phe" . . . . . 100.00 154 98.70 98.70 4.44e-103 . . . . 4061 1 112 no PDB 1MGN . "His64(E7)-> Tyr Apomyoglobin As A Reagent For Measuring Rates Of Hemin Dissociation" . . . . . 100.00 154 98.70 100.00 1.98e-103 . . . . 4061 1 113 no PDB 1MLF . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.70 99.35 2.26e-103 . . . . 4061 1 114 no PDB 1MLG . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.70 99.35 2.26e-103 . . . . 4061 1 115 no PDB 1MLH . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.70 99.35 2.26e-103 . . . . 4061 1 116 no PDB 1MLJ . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.70 99.35 3.65e-103 . . . . 4061 1 117 no PDB 1MLK . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.70 99.35 3.65e-103 . . . . 4061 1 118 no PDB 1MLL . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.70 99.35 3.65e-103 . . . . 4061 1 119 no PDB 1MLM . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.70 100.00 8.35e-104 . . . . 4061 1 120 no PDB 1MLN . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.70 100.00 8.35e-104 . . . . 4061 1 121 no PDB 1MLO . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.70 100.00 8.35e-104 . . . . 4061 1 122 no PDB 1MLQ . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.70 100.00 1.94e-103 . . . . 4061 1 123 no PDB 1MLR . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.70 100.00 1.94e-103 . . . . 4061 1 124 no PDB 1MLS . "Structural And Functional Effects Of Apolar Mutations Of Val68(E11) In Myoglobin" . . . . . 100.00 154 98.70 100.00 1.94e-103 . . . . 4061 1 125 no PDB 1MLU . "Nitric Oxide Recombination To Double Mutants Of Myoglobin: The Role Of Ligand Diffusion In A Fluctuating Heme Pocket" . . . . . 100.00 154 98.05 98.70 4.36e-102 . . . . 4061 1 126 no PDB 1MOA . "A Novel Site-Directed Mutant Of Myoglobin With An Unusually High O2 Affinity And Low Autooxidation Rate" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 127 no PDB 1MOB . "High-Resolution Crystal Structures Of Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 9.65e-103 . . . . 4061 1 128 no PDB 1MOC . "High-Resolution Crystal Structures Of Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 5.97e-103 . . . . 4061 1 129 no PDB 1MOD . "High-Resolution Crystal Structures Of Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 5.97e-103 . . . . 4061 1 130 no PDB 1MTI . "Phe46(Cd4) Orients The Distal Histidine For Hydrogen Bonding To Bound Ligands In Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 3.53e-103 . . . . 4061 1 131 no PDB 1MTJ . "Phe46(Cd4) Orients The Distal Histidine For Hydrogen Bonding To Bound Ligands In Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 4.80e-103 . . . . 4061 1 132 no PDB 1MTK . "Phe46(cd4) Orients The Distal Histidine For Hydrogen Bonding To Bound Ligands In Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 4.80e-103 . . . . 4061 1 133 no PDB 1MYF . "Solution Structure Of Carbonmonoxy Myoglobin Determined From Nmr Distance And Chemical Shift Constraints" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 134 no PDB 1MYM . "Structural Determinants Of Co Stretching Vibration Frequencies In Myoglobin" . . . . . 100.00 154 98.70 99.35 4.80e-103 . . . . 4061 1 135 no PDB 1MYZ . "Co Complex Of Myoglobin Mb-yqr At Rt Solved From Laue Data." . . . . . 100.00 154 97.40 98.05 1.73e-101 . . . . 4061 1 136 no PDB 1MZ0 . "Structure Of Myoglobin Mb-yqr 316 Ns After Photolysis Of Carbon Monoxide Solved From Laue Data At Rt" . . . . . 100.00 154 97.40 98.05 1.73e-101 . . . . 4061 1 137 no PDB 1N9F . "Structure Of Earth-Grown Oxidized Myoglobin Mutant Yqr (Iss6a)" . . . . . 100.00 154 97.40 98.05 1.73e-101 . . . . 4061 1 138 no PDB 1N9H . "Structure Of Microgravity-Grown Oxidized Myoglobin Mutant Yqr (Iss6a)" . . . . . 100.00 154 97.40 98.05 1.73e-101 . . . . 4061 1 139 no PDB 1N9I . "Structure Of Earth-Grown Oxidized Myoglobin Mutant Yqr (Iss8a)" . . . . . 100.00 154 97.40 98.05 1.73e-101 . . . . 4061 1 140 no PDB 1N9X . "Structure Of Microgravity-Grown Oxidized Myoglobin Mutant Yqr (Iss8a)" . . . . . 100.00 154 97.40 98.05 1.73e-101 . . . . 4061 1 141 no PDB 1NAZ . "Structure Of Microgravity-Grown Oxidized Myoglobin Mutant Yqr (Iss8a)" . . . . . 100.00 154 97.40 98.05 1.73e-101 . . . . 4061 1 142 no PDB 1O16 . "Recombinant Sperm Whale Myoglobin H64dV68SD122N MUTANT (Met)" . . . . . 100.00 154 98.05 98.70 4.45e-102 . . . . 4061 1 143 no PDB 1OBM . "Recombinant Sperm Whale Myoglobin 29f64Q68F122N MUTANT (Met)" . . . . . 100.00 154 97.40 98.05 7.69e-102 . . . . 4061 1 144 no PDB 1OFJ . "Recombinant Sperm Whale Myoglobin L29hH64LD122N MUTANT (With Initiator Met)" . . . . . 100.00 154 98.05 98.70 2.73e-101 . . . . 4061 1 145 no PDB 1OFK . "Recombinant Sperm Whale Myoglobin F43h, H64l Mutant (Met)" . . . . . 100.00 154 98.05 98.70 2.95e-101 . . . . 4061 1 146 no PDB 1SPE . "Sperm Whale Native Co Myoglobin At Ph 4.0, Temp 4c" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 147 no PDB 1SWM . "X-Ray Crystal Structure Of The Ferric Sperm Whale Myoglobin: Imidazole Complex At 2.0 Angstroms Resolution" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 148 no PDB 1TES . "Oxygen Binding Muscle Protein" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 149 no PDB 1U7R . "Crystal Structure Of Native Sperm Whale Myoglobin From Low Ionic Strength Enviroment (form2 )" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 150 no PDB 1U7S . "Crystal Structure Of Native Sperm Whale Myoglobin From Low Ionic Strength Enviroment (form 1)" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 151 no PDB 1UFJ . "Crystal Structure Of An Artificial Metalloprotein:fe(Iii)(3, 3'-Me2-Salophen)APO-A71g Myoglobin" . . . . . 100.00 154 99.35 99.35 7.17e-104 . . . . 4061 1 152 no PDB 1UFP . "Crystal Structure Of An Artificial Metalloprotein:fe(Iii)(3, 3'-Me2-Salophen)APO-Wild Type Myoglobin" . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 153 no PDB 1V9Q . "Crystal Structure Of An Artificial Metalloprotein:mn(iii)(3, 3'-me2-salophen)/apo-a71g Myoglobin" . . . . . 100.00 154 99.35 99.35 7.17e-104 . . . . 4061 1 154 no PDB 1VXA . "Native Sperm Whale Myoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 155 no PDB 1VXB . "Native Sperm Whale Myoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 156 no PDB 1VXC . "Native Sperm Whale Myoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 157 no PDB 1VXD . "Native Sperm Whale Myoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 158 no PDB 1VXE . "Native Sperm Whale Myoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 159 no PDB 1VXF . "Native Sperm Whale Myoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 160 no PDB 1VXG . "Native Sperm Whale Myoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 161 no PDB 1VXH . "Native Sperm Whale Myoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 162 no PDB 1WVP . "Structure Of Chemically Modified Myoglobin With Distal N- Tetrazolyl-Histidine E7(64)" . . . . . 99.35 153 99.35 99.35 2.16e-102 . . . . 4061 1 163 no PDB 1YOG . "Cobalt Myoglobin (Deoxy)" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 164 no PDB 1YOH . "Cobalt Myoglobin (Met)" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 165 no PDB 1YOI . "Cobalt Myoglobin (Oxy)" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 166 no PDB 2BLH . "Ligand Migration And Protein Fluctuations In Myoglobin Mutant L29w" . . . . . 99.35 153 98.69 99.35 5.78e-102 . . . . 4061 1 167 no PDB 2BLI . "L29w Mb Deoxy" . . . . . 99.35 153 98.69 99.35 5.78e-102 . . . . 4061 1 168 no PDB 2BLJ . "Structure Of L29w Mbco" . . . . . 99.35 153 98.69 99.35 5.78e-102 . . . . 4061 1 169 no PDB 2BW9 . "Laue Structure Of L29w Mbco" . . . . . 99.35 153 98.69 99.35 5.78e-102 . . . . 4061 1 170 no PDB 2BWH . "Laue Structure Of A Short Lived State Of L29w Myoglobin" . . . . . 99.35 153 98.69 99.35 5.78e-102 . . . . 4061 1 171 no PDB 2CMM . "Structural Analysis Of The Myoglobin Reconstituted With Iron Porphine" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 172 no PDB 2D6C . "Crystal Structure Of Myoglobin Reconstituted With Iron Porphycene" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 173 no PDB 2E2Y . "Crystal Structure Of F43wH64DV68I MYOGLOBIN" . . . . . 100.00 154 97.40 99.35 1.12e-101 . . . . 4061 1 174 no PDB 2EB8 . "Crystal Structure Of Cu(Ii)(Sal-Phe)APO-Myoglobin" . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 175 no PDB 2EB9 . "Crystal Structure Of Cu(ii)(sal-leu)/apo-myoglobin" . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 176 no PDB 2EF2 . "Crystal Structure Of An Artificial Metalloprotein:rh(Phebox- Ph)APO-A71g Myoglobin" . . . . . 100.00 154 99.35 99.35 7.17e-104 . . . . 4061 1 177 no PDB 2EKT . "Crystal Structure Of Myoglobin Reconstituted With 6-Methyl-6- Depropionatehemin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 178 no PDB 2EKU . "Crystal Structure Of Myoglobin Reconstituted With 7-Methyl-7- Depropionatehemin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 179 no PDB 2EVK . "The Structures Of Thiolate- And Carboxylate-Ligated Ferric H93g Myoglobin: Models For Cytochrome P450 And For Oxyanion-Bound He" . . . . . 99.35 153 99.35 99.35 3.58e-102 . . . . 4061 1 180 no PDB 2EVP . "The Structures Of Thiolate- And Carboxylate-Ligated Ferric H93g Myoglobin: Models For Cytochrome P450 And For Oxyanion-Bound He" . . . . . 99.35 153 99.35 99.35 3.58e-102 . . . . 4061 1 181 no PDB 2G0R . "Unphotolyzed Co-bound L29f Myoglobin" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 182 no PDB 2G0S . "Unphotolyzed Co-bound L29f Myoglobin, Crystal 2" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 183 no PDB 2G0V . "Photolyzed Co L29f Myoglobin: 100ps" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 184 no PDB 2G0X . "Photolyzed Co L29f Myoglobin: 316ps" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 185 no PDB 2G0Z . "Photolyzed Co L29f Myoglobin: 1ns" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 186 no PDB 2G10 . "Photolyzed Co L29f Myoglobin: 3.16ns" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 187 no PDB 2G11 . "Photolyzed Co L29f Myoglobin: 31.6ns" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 188 no PDB 2G12 . "Photolyzed Co L29f Myoglobin: 316ns" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 189 no PDB 2G14 . "Photolyzed Co L29f Myoglobin: 3.16us" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 190 no PDB 2JHO . "Cyanomet Sperm Whale Myoglobin At 1.4a Resolution" . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 191 no PDB 2MB5 . "Hydration In Protein Crystals. A Neutron Diffraction Analysis Of Carbonmonoxymyoglobin" . . . . . 98.70 153 100.00 100.00 8.74e-103 . . . . 4061 1 192 no PDB 2MBW . "Recombinant Sperm Whale Myoglobin (Met)" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 193 no PDB 2MGA . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 9.65e-103 . . . . 4061 1 194 no PDB 2MGB . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 9.65e-103 . . . . 4061 1 195 no PDB 2MGC . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 1.11e-102 . . . . 4061 1 196 no PDB 2MGD . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 1.11e-102 . . . . 4061 1 197 no PDB 2MGE . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 1.11e-102 . . . . 4061 1 198 no PDB 2MGF . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 3.73e-103 . . . . 4061 1 199 no PDB 2MGG . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 3.73e-103 . . . . 4061 1 200 no PDB 2MGH . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 3.73e-103 . . . . 4061 1 201 no PDB 2MGI . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 5.97e-103 . . . . 4061 1 202 no PDB 2MGJ . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 98.70 99.35 1.04e-102 . . . . 4061 1 203 no PDB 2MGK . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 204 no PDB 2MGL . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 205 no PDB 2MGM . "High Resolution Crystal Structures Of Five Distal Histidine Mutants Of Sperm Whale Myoglobin" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 206 no PDB 2MYA . "High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 207 no PDB 2MYB . "High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 208 no PDB 2MYC . "High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 209 no PDB 2MYD . "High Resolution X-ray Structures Of Myoglobin-and Hemoglobin-alkyl Isocyanide Complexes" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 210 no PDB 2MYE . "High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 211 no PDB 2OH8 . "Myoglobin Cavity Mutant I28w" . . . . . 100.00 154 98.70 99.35 8.65e-103 . . . . 4061 1 212 no PDB 2OH9 . "Myoglobin Cavity Mutant V68w" . . . . . 100.00 154 98.70 99.35 1.01e-102 . . . . 4061 1 213 no PDB 2OHA . "Myoglobin Cavity Mutant F138w" . . . . . 100.00 154 98.70 100.00 4.96e-103 . . . . 4061 1 214 no PDB 2OHB . "Myoglobin Cavity Mutant I107w" . . . . . 100.00 154 98.70 99.35 8.65e-103 . . . . 4061 1 215 no PDB 2SPL . "A Novel Site-Directed Mutant Of Myoglobin With An Unusually High O2 Affinity And Low Autooxidation Rate" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 216 no PDB 2SPM . "A Novel Site-Directed Mutant Of Myoglobin With An Unusually High O2 Affinity And Low Autooxidation Rate" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 217 no PDB 2SPN . "A Novel Site-Directed Mutant Of Myoglobin With An Unusually High O2 Affinity And Low Autooxidation Rate" . . . . . 100.00 154 98.70 99.35 2.18e-103 . . . . 4061 1 218 no PDB 2SPO . "A Novel Site-directed Mutant Of Myoglobin With An Unusually High O2 Affinity And Low Autooxidation Rate" . . . . . 100.00 154 98.70 100.00 1.21e-103 . . . . 4061 1 219 no PDB 2W6W . "Crystal Structure Of Recombinant Sperm Whale Myoglobin Under 1atm Of Xenon" . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 220 no PDB 2W6X . "Crystal Structure Of Sperm Whale Myoglobin Mutant Yqrf In Complex With Xenon" . . . . . 100.00 154 97.40 97.40 3.36e-101 . . . . 4061 1 221 no PDB 2W6Y . "Crystal Structure Of Sperm Whale Myoglobin Mutant Yqr In Complex With Xenon" . . . . . 100.00 154 98.05 98.05 6.67e-102 . . . . 4061 1 222 no PDB 2Z6S . "Crystal Structure Of The Oxy Myoglobin Free From X-ray- Induced Photoreduction" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 223 no PDB 2Z6T . "Crystal Structure Of The Ferric Peroxo Myoglobin" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 224 no PDB 2ZSN . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [300 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 225 no PDB 2ZSO . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [450 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 226 no PDB 2ZSP . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [300 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 227 no PDB 2ZSQ . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser On [150 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 228 no PDB 2ZSR . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [450 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 229 no PDB 2ZSS . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser On [300 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 230 no PDB 2ZST . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser On [450 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 231 no PDB 2ZSX . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser On [600 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 232 no PDB 2ZSY . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser On [750 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 233 no PDB 2ZSZ . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [600 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 234 no PDB 2ZT0 . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [750 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 235 no PDB 2ZT1 . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [810 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 236 no PDB 2ZT2 . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [600 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 237 no PDB 2ZT3 . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [750 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 238 no PDB 2ZT4 . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [810 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 239 no PDB 3A2G . "Crystal Structure Of K102c-Myoglobin Conjugated With Fluorescein" . . . . . 100.00 154 99.35 99.35 1.18e-103 . . . . 4061 1 240 no PDB 3ASE . "Crystal Structure Of Zinc Myoglobin Soaked With Ru3o Cluster" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 241 no PDB 3E4N . "Carbonmonoxy Sperm Whale Myoglobin At 40 K: Laser Off" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 242 no PDB 3E55 . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser Off" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 243 no PDB 3E5I . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser Off" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 244 no PDB 3E5O . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser Off" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 245 no PDB 3ECL . "Carbonmonoxy Sperm Whale Myoglobin At 40 K: Laser On" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 246 no PDB 3ECX . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [30 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 247 no PDB 3ECZ . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [30 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 248 no PDB 3ED9 . "Carbonmonoxy Sperm Whale Myoglobin At 140 K: Laser On [30 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 249 no PDB 3EDA . "Carbonmonoxy Sperm Whale Myoglobin At 100 K: Laser On [150 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 250 no PDB 3EDB . "Carbonmonoxy Sperm Whale Myoglobin At 120 K: Laser On [150 Min]" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 251 no PDB 3H57 . "Myoglobin Cavity Mutant H64lv68n Deoxy Form" . . . . . 100.00 154 98.05 98.70 1.02e-101 . . . . 4061 1 252 no PDB 3H58 . "Myoglobin Cavity Mutant H64lv68n Met Form" . . . . . 100.00 154 98.05 98.70 1.02e-101 . . . . 4061 1 253 no PDB 3K9Z . "Rational Design Of A Structural And Functional Nitric Oxide Reductase" . . . . . 99.35 153 98.04 98.04 5.88e-100 . . . . 4061 1 254 no PDB 3M38 . "The Roles Of Glutamates And Metal Ions In A Rationally Designed Nitric Oxide Reductase Based On Myoglobin: I107e Febmb (No Meta" . . . . . 99.35 153 97.39 97.39 7.49e-99 . . . . 4061 1 255 no PDB 3M39 . "The Roles Of Glutamates And Metal Ions In A Rationally Desig Oxide Reductase Based On Myoglobin: Fe(Ii)-I107e Febmb (Fe( Bindin" . . . . . 99.35 153 97.39 97.39 7.49e-99 . . . . 4061 1 256 no PDB 3M3A . "The Roles Of Glutamates And Metal Ions In A Rationally Desig Oxide Reductase Based On Myoglobin: Cu(Ii)-I107e Febmb (Cu( Bindin" . . . . . 99.35 153 97.39 97.39 7.49e-99 . . . . 4061 1 257 no PDB 3M3B . "The Roles Of Glutamates And Metal Ions In A Rationally Desig Oxide Reductase Based On Myoglobin: Zn(Ii)-I107e Febmb (Zn( Bindin" . . . . . 99.35 153 97.39 97.39 7.49e-99 . . . . 4061 1 258 no PDB 3MN0 . "Introducing A 2-His-1-Glu Non-Heme Iron Center Into Myoglobin Confers Nitric Oxide Reductase Activity: Cu(Ii)-Cn-Febmb(-His) Fo" . . . . . 99.35 153 98.69 98.69 3.71e-101 . . . . 4061 1 259 no PDB 3NML . "Sperm Whale Myoglobin Mutant H64w Carbonmonoxy-Form" . . . . . 100.00 154 98.70 99.35 1.54e-102 . . . . 4061 1 260 no PDB 3O89 . "Crystal Structure Of Sperm Whale Myoglobin G65t" . . . . . 99.35 153 99.35 99.35 1.37e-102 . . . . 4061 1 261 no PDB 3OGB . "Sperm Whale Myoglobin Mutant H64w Deoxy-Form" . . . . . 100.00 154 98.70 99.35 1.54e-102 . . . . 4061 1 262 no PDB 3SDN . "Structure Of G65i Sperm Whale Myoglobin Mutant" . . . . . 100.00 154 99.35 99.35 3.90e-103 . . . . 4061 1 263 no PDB 3U3E . "Complex Of Wild Type Myoglobin With Phenol In Its Proximal Cavity" . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 264 no PDB 4FWX . "Aquoferric F33y Cub Myoglobin (F33y L29h F43h Sperm Whale Myoglobin)" . . . . . 99.35 153 98.04 98.69 1.39e-100 . . . . 4061 1 265 no PDB 4FWY . "F33y Cub Myoglobin (F33y L29h F43h Sperm Whale Myoglobin) With Copper Bound" . . . . . 99.35 153 98.04 98.69 1.39e-100 . . . . 4061 1 266 no PDB 4FWZ . "Aquoferric Cub Myoglobin (L29h F43h Sperm Whale Myoglobin)" . . . . . 99.35 153 98.69 98.69 7.21e-101 . . . . 4061 1 267 no PDB 4H07 . "Complex Of G65t Myoglobin With Phenol In Its Proximal Cavity" . . . . . 100.00 154 99.35 99.35 1.37e-103 . . . . 4061 1 268 no PDB 4H0B . "Complex Of G65t Myoglobin With Dmso In Its Distal Cavity" . . . . . 100.00 154 99.35 99.35 1.37e-103 . . . . 4061 1 269 no PDB 4IT8 . "A Sperm Whale Myoglobin Mutant L29h Mb With Two Distal Histidines" . . . . . 100.00 154 99.35 99.35 3.77e-103 . . . . 4061 1 270 no PDB 4LPI . "A Sperm Whale Myoglobin Double Mutant L29h/f43y Mb With A Distal Hydrogen-bonding Network" . . . . . 100.00 154 98.70 99.35 9.14e-103 . . . . 4061 1 271 no PDB 4MBN . "Refinement Of Myoglobin And Cytochrome C" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 272 no PDB 4MXK . "X-ray Structure Of Fe(ii)-znpixfebmb1" . . . . . 99.35 153 98.04 98.04 5.88e-100 . . . . 4061 1 273 no PDB 4MXL . "X-ray Structure Of Znpfebmb1" . . . . . 99.35 153 98.04 98.04 5.88e-100 . . . . 4061 1 274 no PDB 4NXA . "Sperm Whale Myoglobin Under Xenon Pressure 30 Bar" . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 275 no PDB 4NXC . "Sperm Whale Myoglobin Under 30 Bar Nitrous Oxide" . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 276 no PDB 4OF9 . "Structure Of K42n Variant Of Sperm Whale Myoglobin" . . . . . 99.35 153 99.35 99.35 5.01e-103 . . . . 4061 1 277 no PDB 4OOD . "Structure Of K42y Mutant Of Sperm Whale Myoglobin" . . . . . 100.00 154 99.35 99.35 1.18e-103 . . . . 4061 1 278 no PDB 4PNJ . "Recombinant Sperm Whale P6 Myoglobin Solved With Single Pulse Free Electron Laser Data" . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 279 no PDB 4PQ6 . "A Sperm Whale Myoglobin Single Mutant L29e Mb With Native His93 Coordination" . . . . . 100.00 154 99.35 99.35 2.54e-103 . . . . 4061 1 280 no PDB 4PQB . "A Sperm Whale Myoglobin Double Mutant L29e/f43h Mb With A Non-native Bis-his (his64/his93) Coordination" . . . . . 100.00 154 98.70 98.70 4.60e-102 . . . . 4061 1 281 no PDB 4PQC . "A Sperm Whale Myoglobin Single Mutant F43h Mb With Native His93 Coordination" . . . . . 100.00 154 99.35 99.35 3.94e-103 . . . . 4061 1 282 no PDB 4QAU . "Crystal Structure Of F43y Mutant Of Sperm Whale Myoglobin" . . . . . 100.00 154 99.35 100.00 4.10e-104 . . . . 4061 1 283 no PDB 4TYX . "Structure Of Aquoferric Sperm Whale Myoglobin L29h/f33y/f43h/s92a Mutant" . . . . . 99.35 153 97.39 98.69 4.52e-100 . . . . 4061 1 284 no PDB 5C6Y . "A Sperm Whale Myoglobin Double Mutant L29h/f43y Mb With A Tyr-heme Cross-link" . . . . . 100.00 154 98.70 99.35 9.14e-103 . . . . 4061 1 285 no PDB 5MBN . "Refinement Of Myoglobin And Cytochrome C" . . . . . 99.35 153 100.00 100.00 1.72e-103 . . . . 4061 1 286 no DBJ BAF03579 . "myoglobin [Physeter catodon]" . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 287 no GB AAA72199 . "synthetic myoglobin [synthetic construct]" . . . . . 100.00 154 99.35 100.00 5.22e-104 . . . . 4061 1 288 no PRF 742482A . myoglobin . . . . . 99.35 153 99.35 100.00 5.34e-103 . . . . 4061 1 289 no REF NP_001277651 . "myoglobin [Physeter catodon]" . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 290 no SP P02185 . "RecName: Full=Myoglobin" . . . . . 100.00 154 100.00 100.00 1.44e-104 . . . . 4061 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Oxygen storage protein' 4061 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID apoMb abbreviation 4061 1 apomyoglobin common 4061 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 0 MET . 4061 1 2 1 VAL . 4061 1 3 2 LEU . 4061 1 4 3 SER . 4061 1 5 4 GLU . 4061 1 6 5 GLY . 4061 1 7 6 GLU . 4061 1 8 7 TRP . 4061 1 9 8 GLN . 4061 1 10 9 LEU . 4061 1 11 10 VAL . 4061 1 12 11 LEU . 4061 1 13 12 HIS . 4061 1 14 13 VAL . 4061 1 15 14 TRP . 4061 1 16 15 ALA . 4061 1 17 16 LYS . 4061 1 18 17 VAL . 4061 1 19 18 GLU . 4061 1 20 19 ALA . 4061 1 21 20 ASP . 4061 1 22 21 VAL . 4061 1 23 22 ALA . 4061 1 24 23 GLY . 4061 1 25 24 HIS . 4061 1 26 25 GLY . 4061 1 27 26 GLN . 4061 1 28 27 ASP . 4061 1 29 28 ILE . 4061 1 30 29 LEU . 4061 1 31 30 ILE . 4061 1 32 31 ARG . 4061 1 33 32 LEU . 4061 1 34 33 PHE . 4061 1 35 34 LYS . 4061 1 36 35 SER . 4061 1 37 36 HIS . 4061 1 38 37 PRO . 4061 1 39 38 GLU . 4061 1 40 39 THR . 4061 1 41 40 LEU . 4061 1 42 41 GLU . 4061 1 43 42 LYS . 4061 1 44 43 PHE . 4061 1 45 44 ASP . 4061 1 46 45 ARG . 4061 1 47 46 PHE . 4061 1 48 47 LYS . 4061 1 49 48 HIS . 4061 1 50 49 LEU . 4061 1 51 50 LYS . 4061 1 52 51 THR . 4061 1 53 52 GLU . 4061 1 54 53 ALA . 4061 1 55 54 GLU . 4061 1 56 55 MET . 4061 1 57 56 LYS . 4061 1 58 57 ALA . 4061 1 59 58 SER . 4061 1 60 59 GLU . 4061 1 61 60 ASP . 4061 1 62 61 LEU . 4061 1 63 62 LYS . 4061 1 64 63 LYS . 4061 1 65 64 HIS . 4061 1 66 65 GLY . 4061 1 67 66 VAL . 4061 1 68 67 THR . 4061 1 69 68 VAL . 4061 1 70 69 LEU . 4061 1 71 70 THR . 4061 1 72 71 ALA . 4061 1 73 72 LEU . 4061 1 74 73 GLY . 4061 1 75 74 ALA . 4061 1 76 75 ILE . 4061 1 77 76 LEU . 4061 1 78 77 LYS . 4061 1 79 78 LYS . 4061 1 80 79 LYS . 4061 1 81 80 GLY . 4061 1 82 81 HIS . 4061 1 83 82 HIS . 4061 1 84 83 GLU . 4061 1 85 84 ALA . 4061 1 86 85 GLU . 4061 1 87 86 LEU . 4061 1 88 87 LYS . 4061 1 89 88 PRO . 4061 1 90 89 LEU . 4061 1 91 90 ALA . 4061 1 92 91 GLN . 4061 1 93 92 SER . 4061 1 94 93 HIS . 4061 1 95 94 ALA . 4061 1 96 95 THR . 4061 1 97 96 LYS . 4061 1 98 97 HIS . 4061 1 99 98 LYS . 4061 1 100 99 ILE . 4061 1 101 100 PRO . 4061 1 102 101 ILE . 4061 1 103 102 LYS . 4061 1 104 103 TYR . 4061 1 105 104 LEU . 4061 1 106 105 GLU . 4061 1 107 106 PHE . 4061 1 108 107 ILE . 4061 1 109 108 SER . 4061 1 110 109 GLU . 4061 1 111 110 ALA . 4061 1 112 111 ILE . 4061 1 113 112 ILE . 4061 1 114 113 HIS . 4061 1 115 114 VAL . 4061 1 116 115 LEU . 4061 1 117 116 HIS . 4061 1 118 117 SER . 4061 1 119 118 ARG . 4061 1 120 119 HIS . 4061 1 121 120 PRO . 4061 1 122 121 GLY . 4061 1 123 122 ASP . 4061 1 124 123 PHE . 4061 1 125 124 GLY . 4061 1 126 125 ALA . 4061 1 127 126 ASP . 4061 1 128 127 ALA . 4061 1 129 128 GLN . 4061 1 130 129 GLY . 4061 1 131 130 ALA . 4061 1 132 131 MET . 4061 1 133 132 ASN . 4061 1 134 133 LYS . 4061 1 135 134 ALA . 4061 1 136 135 LEU . 4061 1 137 136 GLU . 4061 1 138 137 LEU . 4061 1 139 138 PHE . 4061 1 140 139 ARG . 4061 1 141 140 LYS . 4061 1 142 141 ASP . 4061 1 143 142 ILE . 4061 1 144 143 ALA . 4061 1 145 144 ALA . 4061 1 146 145 LYS . 4061 1 147 146 TYR . 4061 1 148 147 LYS . 4061 1 149 148 GLU . 4061 1 150 149 LEU . 4061 1 151 150 GLY . 4061 1 152 151 TYR . 4061 1 153 152 GLN . 4061 1 154 153 GLY . 4061 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 . MET 1 1 4061 1 . VAL 2 2 4061 1 . LEU 3 3 4061 1 . SER 4 4 4061 1 . GLU 5 5 4061 1 . GLY 6 6 4061 1 . GLU 7 7 4061 1 . TRP 8 8 4061 1 . GLN 9 9 4061 1 . LEU 10 10 4061 1 . VAL 11 11 4061 1 . LEU 12 12 4061 1 . HIS 13 13 4061 1 . VAL 14 14 4061 1 . TRP 15 15 4061 1 . ALA 16 16 4061 1 . LYS 17 17 4061 1 . VAL 18 18 4061 1 . GLU 19 19 4061 1 . ALA 20 20 4061 1 . ASP 21 21 4061 1 . VAL 22 22 4061 1 . ALA 23 23 4061 1 . GLY 24 24 4061 1 . HIS 25 25 4061 1 . GLY 26 26 4061 1 . GLN 27 27 4061 1 . ASP 28 28 4061 1 . ILE 29 29 4061 1 . LEU 30 30 4061 1 . ILE 31 31 4061 1 . ARG 32 32 4061 1 . LEU 33 33 4061 1 . PHE 34 34 4061 1 . LYS 35 35 4061 1 . SER 36 36 4061 1 . HIS 37 37 4061 1 . PRO 38 38 4061 1 . GLU 39 39 4061 1 . THR 40 40 4061 1 . LEU 41 41 4061 1 . GLU 42 42 4061 1 . LYS 43 43 4061 1 . PHE 44 44 4061 1 . ASP 45 45 4061 1 . ARG 46 46 4061 1 . PHE 47 47 4061 1 . LYS 48 48 4061 1 . HIS 49 49 4061 1 . LEU 50 50 4061 1 . LYS 51 51 4061 1 . THR 52 52 4061 1 . GLU 53 53 4061 1 . ALA 54 54 4061 1 . GLU 55 55 4061 1 . MET 56 56 4061 1 . LYS 57 57 4061 1 . ALA 58 58 4061 1 . SER 59 59 4061 1 . GLU 60 60 4061 1 . ASP 61 61 4061 1 . LEU 62 62 4061 1 . LYS 63 63 4061 1 . LYS 64 64 4061 1 . HIS 65 65 4061 1 . GLY 66 66 4061 1 . VAL 67 67 4061 1 . THR 68 68 4061 1 . VAL 69 69 4061 1 . LEU 70 70 4061 1 . THR 71 71 4061 1 . ALA 72 72 4061 1 . LEU 73 73 4061 1 . GLY 74 74 4061 1 . ALA 75 75 4061 1 . ILE 76 76 4061 1 . LEU 77 77 4061 1 . LYS 78 78 4061 1 . LYS 79 79 4061 1 . LYS 80 80 4061 1 . GLY 81 81 4061 1 . HIS 82 82 4061 1 . HIS 83 83 4061 1 . GLU 84 84 4061 1 . ALA 85 85 4061 1 . GLU 86 86 4061 1 . LEU 87 87 4061 1 . LYS 88 88 4061 1 . PRO 89 89 4061 1 . LEU 90 90 4061 1 . ALA 91 91 4061 1 . GLN 92 92 4061 1 . SER 93 93 4061 1 . HIS 94 94 4061 1 . ALA 95 95 4061 1 . THR 96 96 4061 1 . LYS 97 97 4061 1 . HIS 98 98 4061 1 . LYS 99 99 4061 1 . ILE 100 100 4061 1 . PRO 101 101 4061 1 . ILE 102 102 4061 1 . LYS 103 103 4061 1 . TYR 104 104 4061 1 . LEU 105 105 4061 1 . GLU 106 106 4061 1 . PHE 107 107 4061 1 . ILE 108 108 4061 1 . SER 109 109 4061 1 . GLU 110 110 4061 1 . ALA 111 111 4061 1 . ILE 112 112 4061 1 . ILE 113 113 4061 1 . HIS 114 114 4061 1 . VAL 115 115 4061 1 . LEU 116 116 4061 1 . HIS 117 117 4061 1 . SER 118 118 4061 1 . ARG 119 119 4061 1 . HIS 120 120 4061 1 . PRO 121 121 4061 1 . GLY 122 122 4061 1 . ASP 123 123 4061 1 . PHE 124 124 4061 1 . GLY 125 125 4061 1 . ALA 126 126 4061 1 . ASP 127 127 4061 1 . ALA 128 128 4061 1 . GLN 129 129 4061 1 . GLY 130 130 4061 1 . ALA 131 131 4061 1 . MET 132 132 4061 1 . ASN 133 133 4061 1 . LYS 134 134 4061 1 . ALA 135 135 4061 1 . LEU 136 136 4061 1 . GLU 137 137 4061 1 . LEU 138 138 4061 1 . PHE 139 139 4061 1 . ARG 140 140 4061 1 . LYS 141 141 4061 1 . ASP 142 142 4061 1 . ILE 143 143 4061 1 . ALA 144 144 4061 1 . ALA 145 145 4061 1 . LYS 146 146 4061 1 . TYR 147 147 4061 1 . LYS 148 148 4061 1 . GLU 149 149 4061 1 . LEU 150 150 4061 1 . GLY 151 151 4061 1 . TYR 152 152 4061 1 . GLN 153 153 4061 1 . GLY 154 154 4061 1 stop_ save_ save_entity_PP9 _Entity.Sf_category entity _Entity.Sf_framecode entity_PP9 _Entity.Entry_ID 4061 _Entity.ID 2 _Entity.BMRB_code PP9 _Entity.Name 'PROTOPORPHYRIN IX' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PP9 _Entity.Nonpolymer_comp_label $chem_comp_PP9 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 562.658 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX' BMRB 4061 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX' BMRB 4061 2 PP9 'Three letter code' 4061 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PP9 $chem_comp_PP9 4061 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 PP9 C1A 4061 2 2 1 PP9 C1B 4061 2 3 1 PP9 C1C 4061 2 4 1 PP9 C1D 4061 2 5 1 PP9 C2A 4061 2 6 1 PP9 C2B 4061 2 7 1 PP9 C2C 4061 2 8 1 PP9 C2D 4061 2 9 1 PP9 C3A 4061 2 10 1 PP9 C3B 4061 2 11 1 PP9 C3C 4061 2 12 1 PP9 C3D 4061 2 13 1 PP9 C4A 4061 2 14 1 PP9 C4B 4061 2 15 1 PP9 C4C 4061 2 16 1 PP9 C4D 4061 2 17 1 PP9 CAA 4061 2 18 1 PP9 CAB 4061 2 19 1 PP9 CAC 4061 2 20 1 PP9 CAD 4061 2 21 1 PP9 CBA 4061 2 22 1 PP9 CBB 4061 2 23 1 PP9 CBC 4061 2 24 1 PP9 CBD 4061 2 25 1 PP9 CGA 4061 2 26 1 PP9 CGD 4061 2 27 1 PP9 CHA 4061 2 28 1 PP9 CHB 4061 2 29 1 PP9 CHC 4061 2 30 1 PP9 CHD 4061 2 31 1 PP9 CMA 4061 2 32 1 PP9 CMB 4061 2 33 1 PP9 CMC 4061 2 34 1 PP9 CMD 4061 2 35 1 PP9 H2A 4061 2 36 1 PP9 H2D 4061 2 37 1 PP9 HAA1 4061 2 38 1 PP9 HAA2 4061 2 39 1 PP9 HAB 4061 2 40 1 PP9 HAC 4061 2 41 1 PP9 HAD1 4061 2 42 1 PP9 HAD2 4061 2 43 1 PP9 HBA1 4061 2 44 1 PP9 HBA2 4061 2 45 1 PP9 HBB1 4061 2 46 1 PP9 HBB2 4061 2 47 1 PP9 HBC1 4061 2 48 1 PP9 HBC2 4061 2 49 1 PP9 HBD1 4061 2 50 1 PP9 HBD2 4061 2 51 1 PP9 HHA 4061 2 52 1 PP9 HHB 4061 2 53 1 PP9 HHC 4061 2 54 1 PP9 HHD 4061 2 55 1 PP9 HMA1 4061 2 56 1 PP9 HMA2 4061 2 57 1 PP9 HMA3 4061 2 58 1 PP9 HMB1 4061 2 59 1 PP9 HMB2 4061 2 60 1 PP9 HMB3 4061 2 61 1 PP9 HMC1 4061 2 62 1 PP9 HMC2 4061 2 63 1 PP9 HMC3 4061 2 64 1 PP9 HMD1 4061 2 65 1 PP9 HMD2 4061 2 66 1 PP9 HMD3 4061 2 67 1 PP9 HNA 4061 2 68 1 PP9 HNC 4061 2 69 1 PP9 NA 4061 2 70 1 PP9 NB 4061 2 71 1 PP9 NC 4061 2 72 1 PP9 ND 4061 2 73 1 PP9 O1A 4061 2 74 1 PP9 O1D 4061 2 75 1 PP9 O2A 4061 2 76 1 PP9 O2D 4061 2 stop_ save_ save_entity_CMO _Entity.Sf_category entity _Entity.Sf_framecode entity_CMO _Entity.Entry_ID 4061 _Entity.ID 3 _Entity.BMRB_code CMO _Entity.Name 'CARBON MONOXIDE' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CMO _Entity.Nonpolymer_comp_label $chem_comp_CMO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 28.010 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CARBON MONOXIDE' BMRB 4061 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CARBON MONOXIDE' BMRB 4061 3 CMO 'Three letter code' 4061 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CMO $chem_comp_CMO 4061 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CMO C 4061 3 2 1 CMO O 4061 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4061 _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 $apoMb . 9755 . . 'Physeter catodon' 'sperm whale' . . Eukaryota Metazoa Physeter catodon . . . . . . . . . . . . . . . . . . . . . 4061 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 4061 _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 $apoMb . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pCKR102 . . . native . . 4061 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PP9 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PP9 _Chem_comp.Entry_ID 4061 _Chem_comp.ID PP9 _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PP9 _Chem_comp.PDB_code PP9 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PP9 _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 42 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 N4 O4' _Chem_comp.Formula_weight 562.658 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1HRS _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c2\cc\3/nc(\cc/4\c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4061 PP9 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' 1.5.0 4061 PP9 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 3.341 4061 PP9 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 3.341 4061 PP9 FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.03 4061 PP9 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 1.03 4061 PP9 O=C(O)CCc5c2nc(cc4nc(cc1c(c(\C=C)c(n1)cc3nc(c2)C(=C3C)CCC(=O)O)C)C(\C=C)=C4C)c5C SMILES ACDLabs 10.04 4061 PP9 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 10.04 4061 PP9 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . 31.065 . 0.002 . 31.143 . . . . 1 . 4061 PP9 CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 35.826 . 0.180 . 31.024 . . . . 2 . 4061 PP9 CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 35.848 . 0.194 . 35.774 . . . . 3 . 4061 PP9 CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 31.154 . -0.405 . 35.895 . . . . 4 . 4061 PP9 NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 33.446 . 0.061 . 31.469 . . . . 5 . 4061 PP9 C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 32.353 . 0.122 . 30.648 . . . . 6 . 4061 PP9 C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 32.758 . 0.313 . 29.238 . . . . 7 . 4061 PP9 C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 34.103 . 0.320 . 29.241 . . . . 8 . 4061 PP9 C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 34.521 . 0.174 . 30.616 . . . . 9 . 4061 PP9 CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 35.002 . 0.450 . 28.014 . . . . 10 . 4061 PP9 CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 31.915 . 0.481 . 27.970 . . . . 11 . 4061 PP9 CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 32.092 . 1.768 . 27.177 . . . . 12 . 4061 PP9 CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 31.282 . 1.943 . 25.904 . . . . 13 . 4061 PP9 O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 30.662 . 2.997 . 25.762 . . . . 14 . 4061 PP9 O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 31.292 . 1.058 . 25.049 . . . . 15 . 4061 PP9 NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 35.391 . -0.031 . 33.402 . . . . 16 . 4061 PP9 C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 36.229 . 0.085 . 32.324 . . . . 17 . 4061 PP9 C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 37.582 . 0.230 . 32.758 . . . . 18 . 4061 PP9 C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 37.596 . 0.143 . 34.081 . . . . 19 . 4061 PP9 C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 36.240 . 0.014 . 34.483 . . . . 20 . 4061 PP9 CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 38.774 . 0.624 . 31.938 . . . . 21 . 4061 PP9 CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 38.687 . 0.294 . 34.894 . . . . 22 . 4061 PP9 CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 38.962 . 1.610 . 35.383 . . . . 23 . 4061 PP9 NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 33.474 . 0.005 . 35.357 . . . . 24 . 4061 PP9 C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 34.549 . 0.268 . 36.158 . . . . 25 . 4061 PP9 C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 34.195 . 0.276 . 37.519 . . . . 26 . 4061 PP9 C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 32.955 . -0.221 . 37.606 . . . . 27 . 4061 PP9 C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 32.458 . -0.229 . 36.251 . . . . 28 . 4061 PP9 CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 35.052 . 0.857 . 38.615 . . . . 29 . 4061 PP9 CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 32.517 . -1.001 . 38.646 . . . . 30 . 4061 PP9 CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 33.294 . -2.194 . 38.954 . . . . 31 . 4061 PP9 ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 31.503 . -0.227 . 33.501 . . . . 32 . 4061 PP9 C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 30.697 . -0.394 . 34.607 . . . . 33 . 4061 PP9 C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . 29.304 . -0.478 . 34.245 . . . . 34 . 4061 PP9 C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . 29.247 . -0.330 . 32.914 . . . . 35 . 4061 PP9 C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 30.634 . -0.168 . 32.449 . . . . 36 . 4061 PP9 CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 28.110 . -0.688 . 35.172 . . . . 37 . 4061 PP9 CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 27.936 . -0.240 . 32.148 . . . . 38 . 4061 PP9 CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 27.055 . -1.471 . 32.005 . . . . 39 . 4061 PP9 CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 25.725 . -1.128 . 31.356 . . . . 40 . 4061 PP9 O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 24.703 . -1.130 . 32.045 . . . . 41 . 4061 PP9 O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 25.718 . -0.848 . 30.156 . . . . 42 . 4061 PP9 HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 30.264 . 0.048 . 30.385 . . . . 43 . 4061 PP9 HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 36.607 . 0.267 . 30.250 . . . . 44 . 4061 PP9 HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 36.625 . 0.284 . 36.551 . . . . 45 . 4061 PP9 HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 30.420 . -0.567 . 36.702 . . . . 46 . 4061 PP9 HNA HNA HNA HNA . H . . N 0 . . . 1 no no . . . . 33.456 . -0.044 . 32.483 . . . . 47 . 4061 PP9 HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 36.117 . 0.455 . 28.016 . . . . 48 . 4061 PP9 HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 34.693 . -0.357 . 27.310 . . . . 49 . 4061 PP9 HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 34.683 . 1.379 . 27.487 . . . . 50 . 4061 PP9 HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 32.080 . -0.392 . 27.297 . . . . 51 . 4061 PP9 HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 30.837 . 0.348 . 28.222 . . . . 52 . 4061 PP9 HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 31.907 . 2.638 . 27.849 . . . . 53 . 4061 PP9 HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 33.173 . 1.905 . 26.942 . . . . 54 . 4061 PP9 H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 30.785 . 1.167 . 24.252 . . . . 55 . 4061 PP9 HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 39.830 . 0.737 . 32.276 . . . . 56 . 4061 PP9 HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 38.804 . -0.092 . 31.084 . . . . 57 . 4061 PP9 HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 38.504 . 1.593 . 31.457 . . . . 58 . 4061 PP9 HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 39.304 . -0.586 . 35.139 . . . . 59 . 4061 PP9 HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 38.345 . 2.490 . 35.138 . . . . 60 . 4061 PP9 HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 39.841 . 1.731 . 36.038 . . . . 61 . 4061 PP9 HNC HNC HNC HNC . H . . N 0 . . . 1 no no . . . . 33.623 . -0.744 . 34.681 . . . . 62 . 4061 PP9 HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 34.771 . 0.863 . 39.694 . . . . 63 . 4061 PP9 HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 36.051 . 0.367 . 38.541 . . . . 64 . 4061 PP9 HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 35.274 . 1.911 . 38.330 . . . . 65 . 4061 PP9 HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 31.609 . -0.692 . 39.192 . . . . 66 . 4061 PP9 HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 34.201 . -2.502 . 38.407 . . . . 67 . 4061 PP9 HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 32.941 . -2.821 . 39.790 . . . . 68 . 4061 PP9 HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 27.032 . -0.753 . 34.892 . . . . 69 . 4061 PP9 HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 28.331 . -1.617 . 35.747 . . . . 70 . 4061 PP9 HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 28.176 . 0.117 . 35.940 . . . . 71 . 4061 PP9 HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 27.325 . 0.582 . 32.588 . . . . 72 . 4061 PP9 HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 28.148 . 0.162 . 31.130 . . . . 73 . 4061 PP9 HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 27.579 . -2.287 . 31.455 . . . . 74 . 4061 PP9 HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 26.911 . -1.986 . 32.983 . . . . 75 . 4061 PP9 H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 24.886 . -0.633 . 29.750 . . . . 76 . 4061 PP9 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 . 4061 PP9 2 . DOUB CHA C4D yes Z 2 . 4061 PP9 3 . SING CHA HHA no N 3 . 4061 PP9 4 . SING CHB C4A yes N 4 . 4061 PP9 5 . DOUB CHB C1B yes Z 5 . 4061 PP9 6 . SING CHB HHB no N 6 . 4061 PP9 7 . SING CHC C4B yes N 7 . 4061 PP9 8 . DOUB CHC C1C yes Z 8 . 4061 PP9 9 . SING CHC HHC no N 9 . 4061 PP9 10 . DOUB CHD C4C yes Z 10 . 4061 PP9 11 . SING CHD C1D yes N 11 . 4061 PP9 12 . SING CHD HHD no N 12 . 4061 PP9 13 . SING NA C1A yes N 13 . 4061 PP9 14 . SING NA C4A yes N 14 . 4061 PP9 15 . SING NA HNA no N 15 . 4061 PP9 16 . DOUB C1A C2A yes N 16 . 4061 PP9 17 . SING C2A C3A yes N 17 . 4061 PP9 18 . SING C2A CAA no N 18 . 4061 PP9 19 . DOUB C3A C4A yes N 19 . 4061 PP9 20 . SING C3A CMA no N 20 . 4061 PP9 21 . SING CMA HMA1 no N 21 . 4061 PP9 22 . SING CMA HMA2 no N 22 . 4061 PP9 23 . SING CMA HMA3 no N 23 . 4061 PP9 24 . SING CAA CBA no N 24 . 4061 PP9 25 . SING CAA HAA1 no N 25 . 4061 PP9 26 . SING CAA HAA2 no N 26 . 4061 PP9 27 . SING CBA CGA no N 27 . 4061 PP9 28 . SING CBA HBA1 no N 28 . 4061 PP9 29 . SING CBA HBA2 no N 29 . 4061 PP9 30 . DOUB CGA O1A no N 30 . 4061 PP9 31 . SING CGA O2A no N 31 . 4061 PP9 32 . SING O2A H2A no N 32 . 4061 PP9 33 . SING NB C1B yes N 33 . 4061 PP9 34 . DOUB NB C4B yes N 34 . 4061 PP9 35 . SING C1B C2B no N 35 . 4061 PP9 36 . DOUB C2B C3B no N 36 . 4061 PP9 37 . SING C2B CMB no N 37 . 4061 PP9 38 . SING C3B C4B no N 38 . 4061 PP9 39 . SING C3B CAB no N 39 . 4061 PP9 40 . SING CMB HMB1 no N 40 . 4061 PP9 41 . SING CMB HMB2 no N 41 . 4061 PP9 42 . SING CMB HMB3 no N 42 . 4061 PP9 43 . DOUB CAB CBB no N 43 . 4061 PP9 44 . SING CAB HAB no N 44 . 4061 PP9 45 . SING CBB HBB1 no N 45 . 4061 PP9 46 . SING CBB HBB2 no N 46 . 4061 PP9 47 . SING NC C1C yes N 47 . 4061 PP9 48 . SING NC C4C yes N 48 . 4061 PP9 49 . SING NC HNC no N 49 . 4061 PP9 50 . SING C1C C2C yes N 50 . 4061 PP9 51 . DOUB C2C C3C yes N 51 . 4061 PP9 52 . SING C2C CMC no N 52 . 4061 PP9 53 . SING C3C C4C yes N 53 . 4061 PP9 54 . SING C3C CAC no N 54 . 4061 PP9 55 . SING CMC HMC1 no N 55 . 4061 PP9 56 . SING CMC HMC2 no N 56 . 4061 PP9 57 . SING CMC HMC3 no N 57 . 4061 PP9 58 . DOUB CAC CBC no N 58 . 4061 PP9 59 . SING CAC HAC no N 59 . 4061 PP9 60 . SING CBC HBC1 no N 60 . 4061 PP9 61 . SING CBC HBC2 no N 61 . 4061 PP9 62 . DOUB ND C1D yes N 62 . 4061 PP9 63 . SING ND C4D yes N 63 . 4061 PP9 64 . SING C1D C2D no N 64 . 4061 PP9 65 . DOUB C2D C3D no N 65 . 4061 PP9 66 . SING C2D CMD no N 66 . 4061 PP9 67 . SING C3D C4D no N 67 . 4061 PP9 68 . SING C3D CAD no N 68 . 4061 PP9 69 . SING CMD HMD1 no N 69 . 4061 PP9 70 . SING CMD HMD2 no N 70 . 4061 PP9 71 . SING CMD HMD3 no N 71 . 4061 PP9 72 . SING CAD CBD no N 72 . 4061 PP9 73 . SING CAD HAD1 no N 73 . 4061 PP9 74 . SING CAD HAD2 no N 74 . 4061 PP9 75 . SING CBD CGD no N 75 . 4061 PP9 76 . SING CBD HBD1 no N 76 . 4061 PP9 77 . SING CBD HBD2 no N 77 . 4061 PP9 78 . DOUB CGD O1D no N 78 . 4061 PP9 79 . SING CGD O2D no N 79 . 4061 PP9 80 . SING O2D H2D no N 80 . 4061 PP9 stop_ save_ save_chem_comp_CMO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CMO _Chem_comp.Entry_ID 4061 _Chem_comp.ID CMO _Chem_comp.Provenance PDB _Chem_comp.Name 'CARBON MONOXIDE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CMO _Chem_comp.PDB_code CMO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CMO _Chem_comp.Number_atoms_all 2 _Chem_comp.Number_atoms_nh 2 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/CO/c1-2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C O' _Chem_comp.Formula_weight 28.010 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BZR _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [C-]#[O+] SMILES CACTVS 3.341 4061 CMO [C-]#[O+] SMILES 'OpenEye OEToolkits' 1.5.0 4061 CMO [C-]#[O+] SMILES_CANONICAL CACTVS 3.341 4061 CMO [C-]#[O+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4061 CMO InChI=1S/CO/c1-2 InChI InChI 1.03 4061 CMO [O+]#[C-] SMILES ACDLabs 10.04 4061 CMO UGFAIRIUMAVXCW-UHFFFAOYSA-N InChIKey InChI 1.03 4061 CMO 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 'carbon monooxide' 'SYSTEMATIC NAME' ACDLabs 10.04 4061 CMO 'carbon monoxide' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4061 CMO 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 C C C C . C . . N -1 . . . 1 no no . . . . -0.296 . 8.526 . 17.112 . 0.607 0.000 0.000 1 . 4061 CMO O O O O . O . . N 1 . . . 1 no no . . . . 0.023 . 7.997 . 18.053 . -0.600 0.000 0.000 2 . 4061 CMO 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 . TRIP C O no N 1 . 4061 CMO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4061 _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 'myoglobin carbon monoxide complex' '[U-90% 15N; U-95% 13C]' 1 $MbCO . . . . 1 0.5 1.5 mM . . . . 4061 1 2 'potassium phosphate' . . . . . . . 0.05 . . M . . . . 4061 1 3 H2O . . . . . . . 90 . . % . . . . 4061 1 4 D2O . . . . . . . 10 . . % . . . . 4061 1 stop_ save_ ####################### # Sample conditions # ####################### save_experimental_conditions_MbCO _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode experimental_conditions_MbCO _Sample_condition_list.Entry_ID 4061 _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 5.6 . n/a 4061 1 temperature 308 . K 4061 1 stop_ save_ ############################# # Purity of the molecules # ############################# save_molecule_purity_list _Entity_purity_list.Sf_category molecule_purity _Entity_purity_list.Sf_framecode molecule_purity_list _Entity_purity_list.Entry_ID 4061 _Entity_purity_list.ID 1 _Entity_purity_list.Details . loop_ _Entity_purity.ID _Entity_purity.Sample_ID _Entity_purity.Sample_label _Entity_purity.Entity_ID _Entity_purity.Entity_label _Entity_purity.Val _Entity_purity.Val_units _Entity_purity.Measurement_method _Entity_purity.Details _Entity_purity.Entry_ID _Entity_purity.Entity_purity_list_ID 1 1 $sample_one 1 $apoMb 98 % 'Mass spectrometric analysis' . 4061 1 stop_ save_ ############################ # Computer software used # ############################ save_software_one _Software.Sf_category software _Software.Sf_framecode software_one _Software.Entry_ID 4061 _Software.ID 1 _Software.Name FELIX _Software.Version 2.05 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hare Research' . . 4061 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4061 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX500 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4061 _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 NMR_spectrometer_one Bruker AMX500 . 500 . . . 4061 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 4061 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $experimental_conditions_MbCO . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4061 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_MbCO _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_MbCO _Chem_shift_reference.Entry_ID 4061 _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 C 13 TMS 'methyl carbons' . . . . ppm 0.00 . indirect . . . . 1 $entry_citation . . 1 $entry_citation 4061 1 H 1 H2O protons . . . . ppm 4.6516 . . . . . . 1 $entry_citation . . 1 $entry_citation 4061 1 N 15 'liquid ammonia' nitrogen . . . . ppm 0.00 . indirect . . . . 1 $entry_citation . . 1 $entry_citation 4061 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_chemical_shift_assignment_apoMb _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_apoMb _Assigned_chem_shift_list.Entry_ID 4061 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $experimental_conditions_MbCO _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_MbCO _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_one . 4061 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_one . . 4061 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 2 2 VAL CA C 13 60.3 . . 1 . . . . . . . . 4061 1 2 . 1 1 2 2 VAL CB C 13 32.6 . . 1 . . . . . . . . 4061 1 3 . 1 1 3 3 LEU N N 15 126.5 . . 1 . . . . . . . . 4061 1 4 . 1 1 3 3 LEU H H 1 8.33 . . 1 . . . . . . . . 4061 1 5 . 1 1 3 3 LEU CA C 13 54.4 . . 1 . . . . . . . . 4061 1 6 . 1 1 3 3 LEU CB C 13 40.4 . . 1 . . . . . . . . 4061 1 7 . 1 1 4 4 SER N N 15 118.00 . . 1 . . . . . . . . 4061 1 8 . 1 1 4 4 SER H H 1 9.14 . . 1 . . . . . . . . 4061 1 9 . 1 1 4 4 SER CA C 13 55.3 . . 1 . . . . . . . . 4061 1 10 . 1 1 4 4 SER CB C 13 64.3 . . 1 . . . . . . . . 4061 1 11 . 1 1 5 5 GLU N N 15 121.7 . . 1 . . . . . . . . 4061 1 12 . 1 1 5 5 GLU H H 1 9.13 . . 1 . . . . . . . . 4061 1 13 . 1 1 5 5 GLU CA C 13 58.3 . . 1 . . . . . . . . 4061 1 14 . 1 1 5 5 GLU CB C 13 27.1 . . 1 . . . . . . . . 4061 1 15 . 1 1 6 6 GLY N N 15 105.9 . . 1 . . . . . . . . 4061 1 16 . 1 1 6 6 GLY H H 1 8.66 . . 1 . . . . . . . . 4061 1 17 . 1 1 6 6 GLY CA C 13 45.00 . . 1 . . . . . . . . 4061 1 18 . 1 1 7 7 GLU N N 15 123.1 . . 1 . . . . . . . . 4061 1 19 . 1 1 7 7 GLU H H 1 7.8 . . 1 . . . . . . . . 4061 1 20 . 1 1 7 7 GLU CA C 13 58.1 . . 1 . . . . . . . . 4061 1 21 . 1 1 7 7 GLU CB C 13 27.9 . . 1 . . . . . . . . 4061 1 22 . 1 1 8 8 TRP N N 15 119.1 . . 1 . . . . . . . . 4061 1 23 . 1 1 8 8 TRP H H 1 8.55 . . 1 . . . . . . . . 4061 1 24 . 1 1 8 8 TRP CA C 13 58.9 . . 1 . . . . . . . . 4061 1 25 . 1 1 9 9 GLN N N 15 117.2 . . 1 . . . . . . . . 4061 1 26 . 1 1 9 9 GLN H H 1 8.53 . . 1 . . . . . . . . 4061 1 27 . 1 1 9 9 GLN CA C 13 57.6 . . 1 . . . . . . . . 4061 1 28 . 1 1 9 9 GLN CB C 13 26.1 . . 1 . . . . . . . . 4061 1 29 . 1 1 10 10 LEU N N 15 120.7 . . 1 . . . . . . . . 4061 1 30 . 1 1 10 10 LEU H H 1 7.63 . . 1 . . . . . . . . 4061 1 31 . 1 1 10 10 LEU CA C 13 56.6 . . 1 . . . . . . . . 4061 1 32 . 1 1 11 11 VAL N N 15 120.4 . . 1 . . . . . . . . 4061 1 33 . 1 1 11 11 VAL H H 1 8.04 . . 1 . . . . . . . . 4061 1 34 . 1 1 12 12 LEU N N 15 118.2 . . 1 . . . . . . . . 4061 1 35 . 1 1 12 12 LEU H H 1 8.82 . . 1 . . . . . . . . 4061 1 36 . 1 1 12 12 LEU CA C 13 56.1 . . 1 . . . . . . . . 4061 1 37 . 1 1 12 12 LEU CB C 13 38.7 . . 1 . . . . . . . . 4061 1 38 . 1 1 13 13 HIS N N 15 121.1 . . 1 . . . . . . . . 4061 1 39 . 1 1 13 13 HIS H H 1 8.61 . . 1 . . . . . . . . 4061 1 40 . 1 1 13 13 HIS CA C 13 57.7 . . 1 . . . . . . . . 4061 1 41 . 1 1 13 13 HIS CB C 13 26.9 . . 1 . . . . . . . . 4061 1 42 . 1 1 14 14 VAL N N 15 118.9 . . 1 . . . . . . . . 4061 1 43 . 1 1 14 14 VAL H H 1 7.93 . . 1 . . . . . . . . 4061 1 44 . 1 1 14 14 VAL CA C 13 64.3 . . 1 . . . . . . . . 4061 1 45 . 1 1 14 14 VAL CB C 13 29.6 . . 1 . . . . . . . . 4061 1 46 . 1 1 15 15 TRP N N 15 122.5 . . 1 . . . . . . . . 4061 1 47 . 1 1 15 15 TRP H H 1 9.03 . . 1 . . . . . . . . 4061 1 48 . 1 1 15 15 TRP CA C 13 58.8 . . 1 . . . . . . . . 4061 1 49 . 1 1 15 15 TRP CB C 13 29.8 . . 1 . . . . . . . . 4061 1 50 . 1 1 16 16 ALA N N 15 118.8 . . 1 . . . . . . . . 4061 1 51 . 1 1 16 16 ALA H H 1 7.63 . . 1 . . . . . . . . 4061 1 52 . 1 1 16 16 ALA CA C 13 53.4 . . 1 . . . . . . . . 4061 1 53 . 1 1 16 16 ALA CB C 13 16.00 . . 1 . . . . . . . . 4061 1 54 . 1 1 17 17 LYS N N 15 115.3 . . 1 . . . . . . . . 4061 1 55 . 1 1 17 17 LYS H H 1 7.17 . . 1 . . . . . . . . 4061 1 56 . 1 1 17 17 LYS CA C 13 56.2 . . 1 . . . . . . . . 4061 1 57 . 1 1 17 17 LYS CB C 13 28.9 . . 1 . . . . . . . . 4061 1 58 . 1 1 18 18 VAL N N 15 121.5 . . 1 . . . . . . . . 4061 1 59 . 1 1 18 18 VAL H H 1 6.72 . . 1 . . . . . . . . 4061 1 60 . 1 1 18 18 VAL CA C 13 63.4 . . 1 . . . . . . . . 4061 1 61 . 1 1 18 18 VAL CB C 13 27.7 . . 1 . . . . . . . . 4061 1 62 . 1 1 19 19 GLU N N 15 114.7 . . 1 . . . . . . . . 4061 1 63 . 1 1 19 19 GLU H H 1 7.43 . . 1 . . . . . . . . 4061 1 64 . 1 1 19 19 GLU CA C 13 57.00 . . 1 . . . . . . . . 4061 1 65 . 1 1 19 19 GLU CB C 13 27.7 . . 1 . . . . . . . . 4061 1 66 . 1 1 20 20 ALA N N 15 119.8 . . 1 . . . . . . . . 4061 1 67 . 1 1 20 20 ALA H H 1 6.84 . . 1 . . . . . . . . 4061 1 68 . 1 1 20 20 ALA CA C 13 51.7 . . 1 . . . . . . . . 4061 1 69 . 1 1 20 20 ALA CB C 13 16.6 . . 1 . . . . . . . . 4061 1 70 . 1 1 21 21 ASP N N 15 115.7 . . 1 . . . . . . . . 4061 1 71 . 1 1 21 21 ASP H H 1 7.55 . . 1 . . . . . . . . 4061 1 72 . 1 1 21 21 ASP CA C 13 51.1 . . 1 . . . . . . . . 4061 1 73 . 1 1 22 22 VAL N N 15 130.4 . . 1 . . . . . . . . 4061 1 74 . 1 1 22 22 VAL H H 1 8.72 . . 1 . . . . . . . . 4061 1 75 . 1 1 22 22 VAL CA C 13 65.5 . . 1 . . . . . . . . 4061 1 76 . 1 1 22 22 VAL CB C 13 30.2 . . 1 . . . . . . . . 4061 1 77 . 1 1 23 23 ALA N N 15 122.5 . . 1 . . . . . . . . 4061 1 78 . 1 1 23 23 ALA H H 1 8.5 . . 1 . . . . . . . . 4061 1 79 . 1 1 23 23 ALA CA C 13 53.1 . . 1 . . . . . . . . 4061 1 80 . 1 1 23 23 ALA CB C 13 16.4 . . 1 . . . . . . . . 4061 1 81 . 1 1 24 24 GLY N N 15 105.6 . . 1 . . . . . . . . 4061 1 82 . 1 1 24 24 GLY H H 1 8.04 . . 1 . . . . . . . . 4061 1 83 . 1 1 24 24 GLY CA C 13 45.4 . . 1 . . . . . . . . 4061 1 84 . 1 1 25 25 HIS N N 15 116.1 . . 1 . . . . . . . . 4061 1 85 . 1 1 25 25 HIS H H 1 7.54 . . 1 . . . . . . . . 4061 1 86 . 1 1 25 25 HIS CA C 13 60.7 . . 1 . . . . . . . . 4061 1 87 . 1 1 25 25 HIS CB C 13 26.8 . . 1 . . . . . . . . 4061 1 88 . 1 1 26 26 GLY N N 15 107.5 . . 1 . . . . . . . . 4061 1 89 . 1 1 26 26 GLY H H 1 8.69 . . 1 . . . . . . . . 4061 1 90 . 1 1 26 26 GLY CA C 13 45.7 . . 1 . . . . . . . . 4061 1 91 . 1 1 27 27 GLN N N 15 120.5 . . 1 . . . . . . . . 4061 1 92 . 1 1 27 27 GLN H H 1 7.94 . . 1 . . . . . . . . 4061 1 93 . 1 1 27 27 GLN CA C 13 57.5 . . 1 . . . . . . . . 4061 1 94 . 1 1 27 27 GLN CB C 13 28.2 . . 1 . . . . . . . . 4061 1 95 . 1 1 28 28 ASP N N 15 117.3 . . 1 . . . . . . . . 4061 1 96 . 1 1 28 28 ASP H H 1 7.45 . . 1 . . . . . . . . 4061 1 97 . 1 1 28 28 ASP CA C 13 55.6 . . 1 . . . . . . . . 4061 1 98 . 1 1 28 28 ASP CB C 13 39.3 . . 1 . . . . . . . . 4061 1 99 . 1 1 29 29 ILE N N 15 120.1 . . 1 . . . . . . . . 4061 1 100 . 1 1 29 29 ILE H H 1 8.14 . . 1 . . . . . . . . 4061 1 101 . 1 1 29 29 ILE CA C 13 64.3 . . 1 . . . . . . . . 4061 1 102 . 1 1 29 29 ILE CB C 13 36.4 . . 1 . . . . . . . . 4061 1 103 . 1 1 30 30 LEU N N 15 118.4 . . 1 . . . . . . . . 4061 1 104 . 1 1 30 30 LEU H H 1 7.2 . . 1 . . . . . . . . 4061 1 105 . 1 1 30 30 LEU CA C 13 55.8 . . 1 . . . . . . . . 4061 1 106 . 1 1 30 30 LEU CB C 13 37.9 . . 1 . . . . . . . . 4061 1 107 . 1 1 31 31 ILE N N 15 116.00 . . 1 . . . . . . . . 4061 1 108 . 1 1 31 31 ILE H H 1 7.85 . . 1 . . . . . . . . 4061 1 109 . 1 1 31 31 ILE CA C 13 64.8 . . 1 . . . . . . . . 4061 1 110 . 1 1 31 31 ILE CB C 13 35.5 . . 1 . . . . . . . . 4061 1 111 . 1 1 32 32 ARG N N 15 118.2 . . 1 . . . . . . . . 4061 1 112 . 1 1 32 32 ARG H H 1 7.71 . . 1 . . . . . . . . 4061 1 113 . 1 1 32 32 ARG CA C 13 56.4 . . 1 . . . . . . . . 4061 1 114 . 1 1 32 32 ARG CB C 13 27.5 . . 1 . . . . . . . . 4061 1 115 . 1 1 33 33 LEU N N 15 122.8 . . 1 . . . . . . . . 4061 1 116 . 1 1 33 33 LEU H H 1 7.92 . . 1 . . . . . . . . 4061 1 117 . 1 1 33 33 LEU CA C 13 57.00 . . 1 . . . . . . . . 4061 1 118 . 1 1 33 33 LEU CB C 13 40.2 . . 1 . . . . . . . . 4061 1 119 . 1 1 34 34 PHE N N 15 116.6 . . 1 . . . . . . . . 4061 1 120 . 1 1 34 34 PHE H H 1 7.92 . . 1 . . . . . . . . 4061 1 121 . 1 1 34 34 PHE CA C 13 55.00 . . 1 . . . . . . . . 4061 1 122 . 1 1 34 34 PHE CB C 13 37.7 . . 1 . . . . . . . . 4061 1 123 . 1 1 35 35 LYS N N 15 116.9 . . 1 . . . . . . . . 4061 1 124 . 1 1 35 35 LYS H H 1 8.56 . . 1 . . . . . . . . 4061 1 125 . 1 1 35 35 LYS CA C 13 57.1 . . 1 . . . . . . . . 4061 1 126 . 1 1 35 35 LYS CB C 13 30.7 . . 1 . . . . . . . . 4061 1 127 . 1 1 36 36 SER N N 15 113.1 . . 1 . . . . . . . . 4061 1 128 . 1 1 36 36 SER H H 1 8.14 . . 1 . . . . . . . . 4061 1 129 . 1 1 36 36 SER CA C 13 59.1 . . 1 . . . . . . . . 4061 1 130 . 1 1 36 36 SER CB C 13 62.7 . . 1 . . . . . . . . 4061 1 131 . 1 1 37 37 HIS N N 15 117.3 . . 1 . . . . . . . . 4061 1 132 . 1 1 37 37 HIS H H 1 8.05 . . 1 . . . . . . . . 4061 1 133 . 1 1 37 37 HIS CA C 13 51.3 . . 1 . . . . . . . . 4061 1 134 . 1 1 38 38 PRO CA C 13 64.5 . . 1 . . . . . . . . 4061 1 135 . 1 1 38 38 PRO CB C 13 30.2 . . 1 . . . . . . . . 4061 1 136 . 1 1 39 39 GLU N N 15 122.1 . . 1 . . . . . . . . 4061 1 137 . 1 1 39 39 GLU H H 1 11.04 . . 1 . . . . . . . . 4061 1 138 . 1 1 39 39 GLU CA C 13 57.4 . . 1 . . . . . . . . 4061 1 139 . 1 1 39 39 GLU CB C 13 25.7 . . 1 . . . . . . . . 4061 1 140 . 1 1 40 40 THR N N 15 113.4 . . 1 . . . . . . . . 4061 1 141 . 1 1 40 40 THR H H 1 8.74 . . 1 . . . . . . . . 4061 1 142 . 1 1 40 40 THR CA C 13 64.4 . . 1 . . . . . . . . 4061 1 143 . 1 1 41 41 LEU N N 15 123.6 . . 1 . . . . . . . . 4061 1 144 . 1 1 41 41 LEU H H 1 7.34 . . 1 . . . . . . . . 4061 1 145 . 1 1 41 41 LEU CA C 13 55.9 . . 1 . . . . . . . . 4061 1 146 . 1 1 41 41 LEU CB C 13 40.4 . . 1 . . . . . . . . 4061 1 147 . 1 1 42 42 GLU N N 15 113.2 . . 1 . . . . . . . . 4061 1 148 . 1 1 42 42 GLU H H 1 7.24 . . 1 . . . . . . . . 4061 1 149 . 1 1 42 42 GLU CA C 13 56.4 . . 1 . . . . . . . . 4061 1 150 . 1 1 42 42 GLU CB C 13 28.1 . . 1 . . . . . . . . 4061 1 151 . 1 1 43 43 LYS N N 15 113.4 . . 1 . . . . . . . . 4061 1 152 . 1 1 43 43 LYS H H 1 7.69 . . 1 . . . . . . . . 4061 1 153 . 1 1 43 43 LYS CA C 13 53.5 . . 1 . . . . . . . . 4061 1 154 . 1 1 43 43 LYS CB C 13 31.4 . . 1 . . . . . . . . 4061 1 155 . 1 1 44 44 PHE N N 15 119.1 . . 1 . . . . . . . . 4061 1 156 . 1 1 44 44 PHE H H 1 8.33 . . 1 . . . . . . . . 4061 1 157 . 1 1 44 44 PHE CA C 13 54.4 . . 1 . . . . . . . . 4061 1 158 . 1 1 44 44 PHE CB C 13 38.1 . . 1 . . . . . . . . 4061 1 159 . 1 1 45 45 ASP N N 15 126.6 . . 1 . . . . . . . . 4061 1 160 . 1 1 45 45 ASP H H 1 8.82 . . 1 . . . . . . . . 4061 1 161 . 1 1 45 45 ASP CA C 13 57.00 . . 1 . . . . . . . . 4061 1 162 . 1 1 45 45 ASP CB C 13 39.3 . . 1 . . . . . . . . 4061 1 163 . 1 1 46 46 ARG N N 15 114.2 . . 1 . . . . . . . . 4061 1 164 . 1 1 46 46 ARG H H 1 8.95 . . 1 . . . . . . . . 4061 1 165 . 1 1 46 46 ARG CA C 13 56.5 . . 1 . . . . . . . . 4061 1 166 . 1 1 46 46 ARG CB C 13 29.1 . . 1 . . . . . . . . 4061 1 167 . 1 1 47 47 PHE N N 15 112.8 . . 1 . . . . . . . . 4061 1 168 . 1 1 47 47 PHE H H 1 7.07 . . 1 . . . . . . . . 4061 1 169 . 1 1 47 47 PHE CA C 13 53.4 . . 1 . . . . . . . . 4061 1 170 . 1 1 47 47 PHE CB C 13 38.6 . . 1 . . . . . . . . 4061 1 171 . 1 1 48 48 LYS N N 15 116.8 . . 1 . . . . . . . . 4061 1 172 . 1 1 48 48 LYS H H 1 7.57 . . 1 . . . . . . . . 4061 1 173 . 1 1 48 48 LYS CA C 13 57.3 . . 1 . . . . . . . . 4061 1 174 . 1 1 48 48 LYS CB C 13 29.8 . . 1 . . . . . . . . 4061 1 175 . 1 1 49 49 HIS CA C 13 54.6 . . 1 . . . . . . . . 4061 1 176 . 1 1 49 49 HIS CB C 13 30.00 . . 1 . . . . . . . . 4061 1 177 . 1 1 50 50 LEU N N 15 124.00 . . 1 . . . . . . . . 4061 1 178 . 1 1 50 50 LEU H H 1 7.57 . . 1 . . . . . . . . 4061 1 179 . 1 1 50 50 LEU CA C 13 52.8 . . 1 . . . . . . . . 4061 1 180 . 1 1 50 50 LEU CB C 13 39.8 . . 1 . . . . . . . . 4061 1 181 . 1 1 51 51 LYS N N 15 119.5 . . 1 . . . . . . . . 4061 1 182 . 1 1 51 51 LYS H H 1 8.24 . . 1 . . . . . . . . 4061 1 183 . 1 1 51 51 LYS CA C 13 55.6 . . 1 . . . . . . . . 4061 1 184 . 1 1 51 51 LYS CB C 13 32.8 . . 1 . . . . . . . . 4061 1 185 . 1 1 52 52 THR N N 15 107.00 . . 1 . . . . . . . . 4061 1 186 . 1 1 52 52 THR H H 1 7.57 . . 1 . . . . . . . . 4061 1 187 . 1 1 52 52 THR CA C 13 57.00 . . 1 . . . . . . . . 4061 1 188 . 1 1 53 53 GLU CA C 13 58.3 . . 1 . . . . . . . . 4061 1 189 . 1 1 53 53 GLU CB C 13 27.7 . . 1 . . . . . . . . 4061 1 190 . 1 1 54 54 ALA N N 15 120.4 . . 1 . . . . . . . . 4061 1 191 . 1 1 54 54 ALA H H 1 8.33 . . 1 . . . . . . . . 4061 1 192 . 1 1 54 54 ALA CA C 13 53.6 . . 1 . . . . . . . . 4061 1 193 . 1 1 54 54 ALA CB C 13 16.1 . . 1 . . . . . . . . 4061 1 194 . 1 1 55 55 GLU N N 15 118.00 . . 1 . . . . . . . . 4061 1 195 . 1 1 55 55 GLU H H 1 7.67 . . 1 . . . . . . . . 4061 1 196 . 1 1 55 55 GLU CA C 13 57.6 . . 1 . . . . . . . . 4061 1 197 . 1 1 55 55 GLU CB C 13 28.4 . . 1 . . . . . . . . 4061 1 198 . 1 1 56 56 MET N N 15 118.5 . . 1 . . . . . . . . 4061 1 199 . 1 1 56 56 MET H H 1 8.04 . . 1 . . . . . . . . 4061 1 200 . 1 1 56 56 MET CA C 13 58.4 . . 1 . . . . . . . . 4061 1 201 . 1 1 56 56 MET CB C 13 31.1 . . 1 . . . . . . . . 4061 1 202 . 1 1 57 57 LYS N N 15 118.7 . . 1 . . . . . . . . 4061 1 203 . 1 1 57 57 LYS H H 1 8.5 . . 1 . . . . . . . . 4061 1 204 . 1 1 57 57 LYS CA C 13 56.9 . . 1 . . . . . . . . 4061 1 205 . 1 1 57 57 LYS CB C 13 30.6 . . 1 . . . . . . . . 4061 1 206 . 1 1 58 58 ALA N N 15 117.8 . . 1 . . . . . . . . 4061 1 207 . 1 1 58 58 ALA H H 1 7.08 . . 1 . . . . . . . . 4061 1 208 . 1 1 58 58 ALA CA C 13 50.4 . . 1 . . . . . . . . 4061 1 209 . 1 1 58 58 ALA CB C 13 17.3 . . 1 . . . . . . . . 4061 1 210 . 1 1 59 59 SER N N 15 111.2 . . 1 . . . . . . . . 4061 1 211 . 1 1 59 59 SER H H 1 6.81 . . 1 . . . . . . . . 4061 1 212 . 1 1 59 59 SER CA C 13 55.9 . . 1 . . . . . . . . 4061 1 213 . 1 1 59 59 SER CB C 13 60.8 . . 1 . . . . . . . . 4061 1 214 . 1 1 60 60 GLU N N 15 134.5 . . 1 . . . . . . . . 4061 1 215 . 1 1 60 60 GLU H H 1 9.14 . . 1 . . . . . . . . 4061 1 216 . 1 1 60 60 GLU CA C 13 57.3 . . 1 . . . . . . . . 4061 1 217 . 1 1 60 60 GLU CB C 13 27.6 . . 1 . . . . . . . . 4061 1 218 . 1 1 61 61 ASP N N 15 119.4 . . 1 . . . . . . . . 4061 1 219 . 1 1 61 61 ASP H H 1 8.34 . . 1 . . . . . . . . 4061 1 220 . 1 1 61 61 ASP CA C 13 55.8 . . 1 . . . . . . . . 4061 1 221 . 1 1 61 61 ASP CB C 13 39.5 . . 1 . . . . . . . . 4061 1 222 . 1 1 62 62 LEU N N 15 124.1 . . 1 . . . . . . . . 4061 1 223 . 1 1 62 62 LEU H H 1 8.08 . . 1 . . . . . . . . 4061 1 224 . 1 1 62 62 LEU CA C 13 56.7 . . 1 . . . . . . . . 4061 1 225 . 1 1 62 62 LEU CB C 13 38.9 . . 1 . . . . . . . . 4061 1 226 . 1 1 63 63 LYS N N 15 120.1 . . 1 . . . . . . . . 4061 1 227 . 1 1 63 63 LYS H H 1 7.12 . . 1 . . . . . . . . 4061 1 228 . 1 1 63 63 LYS CA C 13 58.3 . . 1 . . . . . . . . 4061 1 229 . 1 1 63 63 LYS CB C 13 30.6 . . 1 . . . . . . . . 4061 1 230 . 1 1 64 64 LYS N N 15 117.8 . . 1 . . . . . . . . 4061 1 231 . 1 1 64 64 LYS H H 1 8.13 . . 1 . . . . . . . . 4061 1 232 . 1 1 64 64 LYS CA C 13 58.2 . . 1 . . . . . . . . 4061 1 233 . 1 1 64 64 LYS CB C 13 30.5 . . 1 . . . . . . . . 4061 1 234 . 1 1 65 65 HIS N N 15 120.2 . . 1 . . . . . . . . 4061 1 235 . 1 1 65 65 HIS H H 1 7.96 . . 1 . . . . . . . . 4061 1 236 . 1 1 65 65 HIS CA C 13 58.00 . . 1 . . . . . . . . 4061 1 237 . 1 1 65 65 HIS CB C 13 28.7 . . 1 . . . . . . . . 4061 1 238 . 1 1 66 66 GLY N N 15 106.00 . . 1 . . . . . . . . 4061 1 239 . 1 1 66 66 GLY H H 1 8.04 . . 1 . . . . . . . . 4061 1 240 . 1 1 66 66 GLY CA C 13 45.4 . . 1 . . . . . . . . 4061 1 241 . 1 1 67 67 VAL N N 15 120.8 . . 1 . . . . . . . . 4061 1 242 . 1 1 67 67 VAL H H 1 7.35 . . 1 . . . . . . . . 4061 1 243 . 1 1 67 67 VAL CA C 13 65.8 . . 1 . . . . . . . . 4061 1 244 . 1 1 67 67 VAL CB C 13 29.6 . . 1 . . . . . . . . 4061 1 245 . 1 1 68 68 THR N N 15 123.4 . . 1 . . . . . . . . 4061 1 246 . 1 1 68 68 THR H H 1 7.9 . . 1 . . . . . . . . 4061 1 247 . 1 1 68 68 THR CA C 13 65.6 . . 1 . . . . . . . . 4061 1 248 . 1 1 69 69 VAL N N 15 121.3 . . 1 . . . . . . . . 4061 1 249 . 1 1 69 69 VAL H H 1 7.65 . . 1 . . . . . . . . 4061 1 250 . 1 1 69 69 VAL CA C 13 64.8 . . 1 . . . . . . . . 4061 1 251 . 1 1 69 69 VAL CB C 13 29.6 . . 1 . . . . . . . . 4061 1 252 . 1 1 70 70 LEU N N 15 116.6 . . 1 . . . . . . . . 4061 1 253 . 1 1 70 70 LEU H H 1 7.9 . . 1 . . . . . . . . 4061 1 254 . 1 1 70 70 LEU CA C 13 56.6 . . 1 . . . . . . . . 4061 1 255 . 1 1 70 70 LEU CB C 13 39.2 . . 1 . . . . . . . . 4061 1 256 . 1 1 71 71 THR N N 15 118.00 . . 1 . . . . . . . . 4061 1 257 . 1 1 71 71 THR H H 1 8.83 . . 1 . . . . . . . . 4061 1 258 . 1 1 71 71 THR CA C 13 65.8 . . 1 . . . . . . . . 4061 1 259 . 1 1 72 72 ALA N N 15 125.00 . . 1 . . . . . . . . 4061 1 260 . 1 1 72 72 ALA H H 1 7.78 . . 1 . . . . . . . . 4061 1 261 . 1 1 72 72 ALA CA C 13 53.8 . . 1 . . . . . . . . 4061 1 262 . 1 1 72 72 ALA CB C 13 17.5 . . 1 . . . . . . . . 4061 1 263 . 1 1 73 73 LEU N N 15 118.3 . . 1 . . . . . . . . 4061 1 264 . 1 1 73 73 LEU H H 1 8.69 . . 1 . . . . . . . . 4061 1 265 . 1 1 73 73 LEU CA C 13 56.2 . . 1 . . . . . . . . 4061 1 266 . 1 1 73 73 LEU CB C 13 40.6 . . 1 . . . . . . . . 4061 1 267 . 1 1 74 74 GLY N N 15 107.5 . . 1 . . . . . . . . 4061 1 268 . 1 1 74 74 GLY H H 1 9.02 . . 1 . . . . . . . . 4061 1 269 . 1 1 74 74 GLY CA C 13 46.2 . . 1 . . . . . . . . 4061 1 270 . 1 1 75 75 ALA N N 15 121.6 . . 1 . . . . . . . . 4061 1 271 . 1 1 75 75 ALA H H 1 7.56 . . 1 . . . . . . . . 4061 1 272 . 1 1 75 75 ALA CA C 13 53.1 . . 1 . . . . . . . . 4061 1 273 . 1 1 75 75 ALA CB C 13 16.2 . . 1 . . . . . . . . 4061 1 274 . 1 1 76 76 ILE N N 15 116.7 . . 1 . . . . . . . . 4061 1 275 . 1 1 76 76 ILE H H 1 7.27 . . 1 . . . . . . . . 4061 1 276 . 1 1 76 76 ILE CA C 13 63.9 . . 1 . . . . . . . . 4061 1 277 . 1 1 76 76 ILE CB C 13 37.3 . . 1 . . . . . . . . 4061 1 278 . 1 1 77 77 LEU N N 15 122.1 . . 1 . . . . . . . . 4061 1 279 . 1 1 77 77 LEU H H 1 8.61 . . 1 . . . . . . . . 4061 1 280 . 1 1 77 77 LEU CA C 13 56.9 . . 1 . . . . . . . . 4061 1 281 . 1 1 77 77 LEU CB C 13 39.4 . . 1 . . . . . . . . 4061 1 282 . 1 1 78 78 LYS N N 15 113.6 . . 1 . . . . . . . . 4061 1 283 . 1 1 78 78 LYS H H 1 7.86 . . 1 . . . . . . . . 4061 1 284 . 1 1 78 78 LYS CA C 13 57.4 . . 1 . . . . . . . . 4061 1 285 . 1 1 78 78 LYS CB C 13 31.1 . . 1 . . . . . . . . 4061 1 286 . 1 1 79 79 LYS N N 15 115.1 . . 1 . . . . . . . . 4061 1 287 . 1 1 79 79 LYS H H 1 7.29 . . 1 . . . . . . . . 4061 1 288 . 1 1 79 79 LYS CA C 13 52.7 . . 1 . . . . . . . . 4061 1 289 . 1 1 79 79 LYS CB C 13 28.6 . . 1 . . . . . . . . 4061 1 290 . 1 1 80 80 LYS N N 15 120.4 . . 1 . . . . . . . . 4061 1 291 . 1 1 80 80 LYS H H 1 7.95 . . 1 . . . . . . . . 4061 1 292 . 1 1 80 80 LYS CA C 13 54.4 . . 1 . . . . . . . . 4061 1 293 . 1 1 80 80 LYS CB C 13 28.00 . . 1 . . . . . . . . 4061 1 294 . 1 1 81 81 GLY N N 15 106.6 . . 1 . . . . . . . . 4061 1 295 . 1 1 81 81 GLY H H 1 9.26 . . 1 . . . . . . . . 4061 1 296 . 1 1 81 81 GLY CA C 13 42.7 . . 1 . . . . . . . . 4061 1 297 . 1 1 82 82 HIS N N 15 122.5 . . 1 . . . . . . . . 4061 1 298 . 1 1 82 82 HIS H H 1 7.38 . . 1 . . . . . . . . 4061 1 299 . 1 1 82 82 HIS CA C 13 52.00 . . 1 . . . . . . . . 4061 1 300 . 1 1 82 82 HIS CB C 13 24.7 . . 1 . . . . . . . . 4061 1 301 . 1 1 83 83 HIS N N 15 114.4 . . 1 . . . . . . . . 4061 1 302 . 1 1 83 83 HIS H H 1 6.86 . . 1 . . . . . . . . 4061 1 303 . 1 1 83 83 HIS CA C 13 52.8 . . 1 . . . . . . . . 4061 1 304 . 1 1 83 83 HIS CB C 13 31.5 . . 1 . . . . . . . . 4061 1 305 . 1 1 84 84 GLU N N 15 124.2 . . 1 . . . . . . . . 4061 1 306 . 1 1 84 84 GLU H H 1 8.79 . . 1 . . . . . . . . 4061 1 307 . 1 1 84 84 GLU CA C 13 60.00 . . 1 . . . . . . . . 4061 1 308 . 1 1 84 84 GLU CB C 13 27.6 . . 1 . . . . . . . . 4061 1 309 . 1 1 85 85 ALA N N 15 118.2 . . 1 . . . . . . . . 4061 1 310 . 1 1 85 85 ALA H H 1 8.51 . . 1 . . . . . . . . 4061 1 311 . 1 1 85 85 ALA CA C 13 53.3 . . 1 . . . . . . . . 4061 1 312 . 1 1 85 85 ALA CB C 13 16.3 . . 1 . . . . . . . . 4061 1 313 . 1 1 89 89 PRO CA C 13 64.1 . . 1 . . . . . . . . 4061 1 314 . 1 1 89 89 PRO CB C 13 28.8 . . 1 . . . . . . . . 4061 1 315 . 1 1 90 90 LEU N N 15 119.8 . . 1 . . . . . . . . 4061 1 316 . 1 1 90 90 LEU H H 1 6.34 . . 1 . . . . . . . . 4061 1 317 . 1 1 90 90 LEU CA C 13 55.2 . . 1 . . . . . . . . 4061 1 318 . 1 1 90 90 LEU CB C 13 40.7 . . 1 . . . . . . . . 4061 1 319 . 1 1 91 91 ALA N N 15 121.3 . . 1 . . . . . . . . 4061 1 320 . 1 1 91 91 ALA H H 1 8.36 . . 1 . . . . . . . . 4061 1 321 . 1 1 91 91 ALA CA C 13 53.1 . . 1 . . . . . . . . 4061 1 322 . 1 1 91 91 ALA CB C 13 17.00 . . 1 . . . . . . . . 4061 1 323 . 1 1 92 92 GLN N N 15 114.8 . . 1 . . . . . . . . 4061 1 324 . 1 1 92 92 GLN H H 1 7.88 . . 1 . . . . . . . . 4061 1 325 . 1 1 92 92 GLN CA C 13 57.9 . . 1 . . . . . . . . 4061 1 326 . 1 1 92 92 GLN CB C 13 26.2 . . 1 . . . . . . . . 4061 1 327 . 1 1 93 93 SER N N 15 115.4 . . 1 . . . . . . . . 4061 1 328 . 1 1 93 93 SER H H 1 7.96 . . 1 . . . . . . . . 4061 1 329 . 1 1 93 93 SER CA C 13 65.8 . . 1 . . . . . . . . 4061 1 330 . 1 1 93 93 SER CB C 13 67.2 . . 1 . . . . . . . . 4061 1 331 . 1 1 94 94 HIS N N 15 121.6 . . 1 . . . . . . . . 4061 1 332 . 1 1 94 94 HIS H H 1 7.68 . . 1 . . . . . . . . 4061 1 333 . 1 1 94 94 HIS CA C 13 60.00 . . 1 . . . . . . . . 4061 1 334 . 1 1 94 94 HIS CB C 13 23.4 . . 1 . . . . . . . . 4061 1 335 . 1 1 95 95 ALA N N 15 119.7 . . 1 . . . . . . . . 4061 1 336 . 1 1 95 95 ALA H H 1 7.79 . . 1 . . . . . . . . 4061 1 337 . 1 1 95 95 ALA CA C 13 52.6 . . 1 . . . . . . . . 4061 1 338 . 1 1 95 95 ALA CB C 13 16.9 . . 1 . . . . . . . . 4061 1 339 . 1 1 96 96 THR N N 15 103.4 . . 1 . . . . . . . . 4061 1 340 . 1 1 96 96 THR H H 1 6.89 . . 1 . . . . . . . . 4061 1 341 . 1 1 96 96 THR CA C 13 61.7 . . 1 . . . . . . . . 4061 1 342 . 1 1 96 96 THR CB C 13 68.8 . . 1 . . . . . . . . 4061 1 343 . 1 1 97 97 LYS N N 15 121.1 . . 1 . . . . . . . . 4061 1 344 . 1 1 97 97 LYS H H 1 6.96 . . 1 . . . . . . . . 4061 1 345 . 1 1 97 97 LYS CA C 13 55.4 . . 1 . . . . . . . . 4061 1 346 . 1 1 97 97 LYS CB C 13 30.8 . . 1 . . . . . . . . 4061 1 347 . 1 1 98 98 HIS N N 15 114.1 . . 1 . . . . . . . . 4061 1 348 . 1 1 98 98 HIS H H 1 7.15 . . 1 . . . . . . . . 4061 1 349 . 1 1 98 98 HIS CA C 13 53.1 . . 1 . . . . . . . . 4061 1 350 . 1 1 98 98 HIS CB C 13 27.2 . . 1 . . . . . . . . 4061 1 351 . 1 1 99 99 LYS N N 15 113.2 . . 1 . . . . . . . . 4061 1 352 . 1 1 99 99 LYS H H 1 6.21 . . 1 . . . . . . . . 4061 1 353 . 1 1 99 99 LYS CA C 13 55.1 . . 1 . . . . . . . . 4061 1 354 . 1 1 99 99 LYS CB C 13 26.9 . . 1 . . . . . . . . 4061 1 355 . 1 1 100 100 ILE N N 15 120.3 . . 1 . . . . . . . . 4061 1 356 . 1 1 100 100 ILE H H 1 7.92 . . 1 . . . . . . . . 4061 1 357 . 1 1 101 101 PRO CA C 13 60.9 . . 1 . . . . . . . . 4061 1 358 . 1 1 101 101 PRO CB C 13 30.4 . . 1 . . . . . . . . 4061 1 359 . 1 1 102 102 ILE N N 15 124.1 . . 1 . . . . . . . . 4061 1 360 . 1 1 102 102 ILE H H 1 9.06 . . 1 . . . . . . . . 4061 1 361 . 1 1 102 102 ILE CA C 13 61.1 . . 1 . . . . . . . . 4061 1 362 . 1 1 102 102 ILE CB C 13 34.4 . . 1 . . . . . . . . 4061 1 363 . 1 1 103 103 LYS N N 15 119.8 . . 1 . . . . . . . . 4061 1 364 . 1 1 103 103 LYS H H 1 8.69 . . 1 . . . . . . . . 4061 1 365 . 1 1 103 103 LYS CA C 13 56.8 . . 1 . . . . . . . . 4061 1 366 . 1 1 103 103 LYS CB C 13 30.2 . . 1 . . . . . . . . 4061 1 367 . 1 1 104 104 TYR N N 15 115.8 . . 1 . . . . . . . . 4061 1 368 . 1 1 104 104 TYR H H 1 7.68 . . 1 . . . . . . . . 4061 1 369 . 1 1 104 104 TYR CB C 13 40.6 . . 1 . . . . . . . . 4061 1 370 . 1 1 105 105 LEU N N 15 120.4 . . 1 . . . . . . . . 4061 1 371 . 1 1 105 105 LEU H H 1 8.06 . . 1 . . . . . . . . 4061 1 372 . 1 1 105 105 LEU CA C 13 56.00 . . 1 . . . . . . . . 4061 1 373 . 1 1 105 105 LEU CB C 13 39.5 . . 1 . . . . . . . . 4061 1 374 . 1 1 106 106 GLU N N 15 124.7 . . 1 . . . . . . . . 4061 1 375 . 1 1 106 106 GLU H H 1 8.14 . . 1 . . . . . . . . 4061 1 376 . 1 1 106 106 GLU CA C 13 59.00 . . 1 . . . . . . . . 4061 1 377 . 1 1 106 106 GLU CB C 13 26.5 . . 1 . . . . . . . . 4061 1 378 . 1 1 107 107 PHE N N 15 119.00 . . 1 . . . . . . . . 4061 1 379 . 1 1 107 107 PHE H H 1 7.82 . . 1 . . . . . . . . 4061 1 380 . 1 1 107 107 PHE CA C 13 55.5 . . 1 . . . . . . . . 4061 1 381 . 1 1 107 107 PHE CB C 13 35.5 . . 1 . . . . . . . . 4061 1 382 . 1 1 108 108 ILE N N 15 119.4 . . 1 . . . . . . . . 4061 1 383 . 1 1 108 108 ILE H H 1 8.74 . . 1 . . . . . . . . 4061 1 384 . 1 1 108 108 ILE CA C 13 64.2 . . 1 . . . . . . . . 4061 1 385 . 1 1 108 108 ILE CB C 13 36.1 . . 1 . . . . . . . . 4061 1 386 . 1 1 109 109 SER N N 15 121.1 . . 1 . . . . . . . . 4061 1 387 . 1 1 109 109 SER H H 1 7.87 . . 1 . . . . . . . . 4061 1 388 . 1 1 109 109 SER CA C 13 62.1 . . 1 . . . . . . . . 4061 1 389 . 1 1 110 110 GLU N N 15 121.1 . . 1 . . . . . . . . 4061 1 390 . 1 1 110 110 GLU H H 1 7.91 . . 1 . . . . . . . . 4061 1 391 . 1 1 110 110 GLU CA C 13 57.9 . . 1 . . . . . . . . 4061 1 392 . 1 1 111 111 ALA N N 15 122.6 . . 1 . . . . . . . . 4061 1 393 . 1 1 111 111 ALA H H 1 7.77 . . 1 . . . . . . . . 4061 1 394 . 1 1 111 111 ALA CA C 13 53.9 . . 1 . . . . . . . . 4061 1 395 . 1 1 111 111 ALA CB C 13 16.3 . . 1 . . . . . . . . 4061 1 396 . 1 1 112 112 ILE N N 15 118.00 . . 1 . . . . . . . . 4061 1 397 . 1 1 112 112 ILE H H 1 8.41 . . 1 . . . . . . . . 4061 1 398 . 1 1 112 112 ILE CA C 13 64.9 . . 1 . . . . . . . . 4061 1 399 . 1 1 112 112 ILE CB C 13 36.5 . . 1 . . . . . . . . 4061 1 400 . 1 1 113 113 ILE N N 15 118.6 . . 1 . . . . . . . . 4061 1 401 . 1 1 113 113 ILE H H 1 7.88 . . 1 . . . . . . . . 4061 1 402 . 1 1 113 113 ILE CA C 13 62.8 . . 1 . . . . . . . . 4061 1 403 . 1 1 114 114 HIS N N 15 118.00 . . 1 . . . . . . . . 4061 1 404 . 1 1 114 114 HIS H H 1 8.48 . . 1 . . . . . . . . 4061 1 405 . 1 1 114 114 HIS CA C 13 58.7 . . 1 . . . . . . . . 4061 1 406 . 1 1 114 114 HIS CB C 13 28.3 . . 1 . . . . . . . . 4061 1 407 . 1 1 115 115 VAL N N 15 120.5 . . 1 . . . . . . . . 4061 1 408 . 1 1 115 115 VAL H H 1 8.41 . . 1 . . . . . . . . 4061 1 409 . 1 1 115 115 VAL CA C 13 65.00 . . 1 . . . . . . . . 4061 1 410 . 1 1 115 115 VAL CB C 13 29.7 . . 1 . . . . . . . . 4061 1 411 . 1 1 116 116 LEU N N 15 120.7 . . 1 . . . . . . . . 4061 1 412 . 1 1 116 116 LEU H H 1 8.41 . . 1 . . . . . . . . 4061 1 413 . 1 1 116 116 LEU CA C 13 57.4 . . 1 . . . . . . . . 4061 1 414 . 1 1 116 116 LEU CB C 13 37.8 . . 1 . . . . . . . . 4061 1 415 . 1 1 117 117 HIS N N 15 115.8 . . 1 . . . . . . . . 4061 1 416 . 1 1 117 117 HIS H H 1 8.12 . . 1 . . . . . . . . 4061 1 417 . 1 1 117 117 HIS CA C 13 57.8 . . 1 . . . . . . . . 4061 1 418 . 1 1 118 118 SER N N 15 112.9 . . 1 . . . . . . . . 4061 1 419 . 1 1 118 118 SER H H 1 8.03 . . 1 . . . . . . . . 4061 1 420 . 1 1 118 118 SER CA C 13 59.5 . . 1 . . . . . . . . 4061 1 421 . 1 1 118 118 SER CB C 13 61.9 . . 1 . . . . . . . . 4061 1 422 . 1 1 119 119 ARG N N 15 115.8 . . 1 . . . . . . . . 4061 1 423 . 1 1 119 119 ARG H H 1 8.12 . . 1 . . . . . . . . 4061 1 424 . 1 1 119 119 ARG CA C 13 55.8 . . 1 . . . . . . . . 4061 1 425 . 1 1 119 119 ARG CB C 13 29.7 . . 1 . . . . . . . . 4061 1 426 . 1 1 120 120 HIS N N 15 114.5 . . 1 . . . . . . . . 4061 1 427 . 1 1 120 120 HIS H H 1 7.36 . . 1 . . . . . . . . 4061 1 428 . 1 1 120 120 HIS CA C 13 50.9 . . 1 . . . . . . . . 4061 1 429 . 1 1 120 120 HIS CB C 13 26.8 . . 1 . . . . . . . . 4061 1 430 . 1 1 121 121 PRO CA C 13 64.3 . . 1 . . . . . . . . 4061 1 431 . 1 1 121 121 PRO CB C 13 28.8 . . 1 . . . . . . . . 4061 1 432 . 1 1 122 122 GLY N N 15 107.00 . . 1 . . . . . . . . 4061 1 433 . 1 1 122 122 GLY H H 1 8.6 . . 1 . . . . . . . . 4061 1 434 . 1 1 122 122 GLY CA C 13 44.2 . . 1 . . . . . . . . 4061 1 435 . 1 1 123 123 ASP N N 15 117.8 . . 1 . . . . . . . . 4061 1 436 . 1 1 123 123 ASP H H 1 7.59 . . 1 . . . . . . . . 4061 1 437 . 1 1 123 123 ASP CA C 13 52.5 . . 1 . . . . . . . . 4061 1 438 . 1 1 123 123 ASP CB C 13 41.4 . . 1 . . . . . . . . 4061 1 439 . 1 1 124 124 PHE N N 15 123.5 . . 1 . . . . . . . . 4061 1 440 . 1 1 124 124 PHE H H 1 8.08 . . 1 . . . . . . . . 4061 1 441 . 1 1 124 124 PHE CA C 13 55.00 . . 1 . . . . . . . . 4061 1 442 . 1 1 125 125 GLY N N 15 110.00 . . 1 . . . . . . . . 4061 1 443 . 1 1 125 125 GLY H H 1 8.01 . . 1 . . . . . . . . 4061 1 444 . 1 1 125 125 GLY CA C 13 42.3 . . 1 . . . . . . . . 4061 1 445 . 1 1 126 126 ALA N N 15 121.3 . . 1 . . . . . . . . 4061 1 446 . 1 1 126 126 ALA H H 1 8.52 . . 1 . . . . . . . . 4061 1 447 . 1 1 126 126 ALA CA C 13 54.3 . . 1 . . . . . . . . 4061 1 448 . 1 1 126 126 ALA CB C 13 16.6 . . 1 . . . . . . . . 4061 1 449 . 1 1 127 127 ASP N N 15 117.6 . . 1 . . . . . . . . 4061 1 450 . 1 1 127 127 ASP H H 1 8.6 . . 1 . . . . . . . . 4061 1 451 . 1 1 127 127 ASP CA C 13 54.9 . . 1 . . . . . . . . 4061 1 452 . 1 1 127 127 ASP CB C 13 37.2 . . 1 . . . . . . . . 4061 1 453 . 1 1 128 128 ALA N N 15 126.8 . . 1 . . . . . . . . 4061 1 454 . 1 1 128 128 ALA H H 1 8.24 . . 1 . . . . . . . . 4061 1 455 . 1 1 128 128 ALA CA C 13 53.4 . . 1 . . . . . . . . 4061 1 456 . 1 1 128 128 ALA CB C 13 17.1 . . 1 . . . . . . . . 4061 1 457 . 1 1 129 129 GLN N N 15 118.7 . . 1 . . . . . . . . 4061 1 458 . 1 1 129 129 GLN H H 1 8.55 . . 1 . . . . . . . . 4061 1 459 . 1 1 129 129 GLN CA C 13 57.6 . . 1 . . . . . . . . 4061 1 460 . 1 1 130 130 GLY N N 15 107.3 . . 1 . . . . . . . . 4061 1 461 . 1 1 130 130 GLY H H 1 8.08 . . 1 . . . . . . . . 4061 1 462 . 1 1 130 130 GLY CA C 13 45.3 . . 1 . . . . . . . . 4061 1 463 . 1 1 131 131 ALA N N 15 124.8 . . 1 . . . . . . . . 4061 1 464 . 1 1 131 131 ALA H H 1 7.78 . . 1 . . . . . . . . 4061 1 465 . 1 1 131 131 ALA CA C 13 53.7 . . 1 . . . . . . . . 4061 1 466 . 1 1 132 132 MET N N 15 116.8 . . 1 . . . . . . . . 4061 1 467 . 1 1 132 132 MET H H 1 8.55 . . 1 . . . . . . . . 4061 1 468 . 1 1 132 132 MET CA C 13 55.7 . . 1 . . . . . . . . 4061 1 469 . 1 1 132 132 MET CB C 13 29.3 . . 1 . . . . . . . . 4061 1 470 . 1 1 133 133 ASN N N 15 117.8 . . 1 . . . . . . . . 4061 1 471 . 1 1 133 133 ASN H H 1 8.76 . . 1 . . . . . . . . 4061 1 472 . 1 1 133 133 ASN CA C 13 55.2 . . 1 . . . . . . . . 4061 1 473 . 1 1 133 133 ASN CB C 13 36.9 . . 1 . . . . . . . . 4061 1 474 . 1 1 134 134 LYS N N 15 120.3 . . 1 . . . . . . . . 4061 1 475 . 1 1 134 134 LYS H H 1 7.94 . . 1 . . . . . . . . 4061 1 476 . 1 1 134 134 LYS CA C 13 58.5 . . 1 . . . . . . . . 4061 1 477 . 1 1 134 134 LYS CB C 13 31.1 . . 1 . . . . . . . . 4061 1 478 . 1 1 135 135 ALA N N 15 123.1 . . 1 . . . . . . . . 4061 1 479 . 1 1 135 135 ALA H H 1 8.41 . . 1 . . . . . . . . 4061 1 480 . 1 1 135 135 ALA CA C 13 53.8 . . 1 . . . . . . . . 4061 1 481 . 1 1 135 135 ALA CB C 13 16.3 . . 1 . . . . . . . . 4061 1 482 . 1 1 136 136 LEU N N 15 116.4 . . 1 . . . . . . . . 4061 1 483 . 1 1 136 136 LEU H H 1 8.49 . . 1 . . . . . . . . 4061 1 484 . 1 1 136 136 LEU CA C 13 55.8 . . 1 . . . . . . . . 4061 1 485 . 1 1 136 136 LEU CB C 13 38.9 . . 1 . . . . . . . . 4061 1 486 . 1 1 137 137 GLU N N 15 123.5 . . 1 . . . . . . . . 4061 1 487 . 1 1 137 137 GLU H H 1 8.48 . . 1 . . . . . . . . 4061 1 488 . 1 1 137 137 GLU CA C 13 58.6 . . 1 . . . . . . . . 4061 1 489 . 1 1 137 137 GLU CB C 13 27.5 . . 1 . . . . . . . . 4061 1 490 . 1 1 138 138 LEU N N 15 122.4 . . 1 . . . . . . . . 4061 1 491 . 1 1 138 138 LEU H H 1 8.32 . . 1 . . . . . . . . 4061 1 492 . 1 1 138 138 LEU CA C 13 57.1 . . 1 . . . . . . . . 4061 1 493 . 1 1 139 139 PHE N N 15 118.7 . . 1 . . . . . . . . 4061 1 494 . 1 1 139 139 PHE H H 1 7.87 . . 1 . . . . . . . . 4061 1 495 . 1 1 139 139 PHE CA C 13 59.4 . . 1 . . . . . . . . 4061 1 496 . 1 1 139 139 PHE CB C 13 36.9 . . 1 . . . . . . . . 4061 1 497 . 1 1 140 140 ARG N N 15 117.2 . . 1 . . . . . . . . 4061 1 498 . 1 1 140 140 ARG H H 1 8.47 . . 1 . . . . . . . . 4061 1 499 . 1 1 140 140 ARG CA C 13 58.9 . . 1 . . . . . . . . 4061 1 500 . 1 1 140 140 ARG CB C 13 28.7 . . 1 . . . . . . . . 4061 1 501 . 1 1 141 141 LYS N N 15 121.9 . . 1 . . . . . . . . 4061 1 502 . 1 1 141 141 LYS H H 1 8.78 . . 1 . . . . . . . . 4061 1 503 . 1 1 141 141 LYS CA C 13 58.00 . . 1 . . . . . . . . 4061 1 504 . 1 1 141 141 LYS CB C 13 30.3 . . 1 . . . . . . . . 4061 1 505 . 1 1 142 142 ASP N N 15 122.4 . . 1 . . . . . . . . 4061 1 506 . 1 1 142 142 ASP H H 1 8.46 . . 1 . . . . . . . . 4061 1 507 . 1 1 142 142 ASP CA C 13 55.4 . . 1 . . . . . . . . 4061 1 508 . 1 1 142 142 ASP CB C 13 37.9 . . 1 . . . . . . . . 4061 1 509 . 1 1 143 143 ILE N N 15 123.00 . . 1 . . . . . . . . 4061 1 510 . 1 1 143 143 ILE H H 1 8.3 . . 1 . . . . . . . . 4061 1 511 . 1 1 143 143 ILE CA C 13 63.2 . . 1 . . . . . . . . 4061 1 512 . 1 1 143 143 ILE CB C 13 33.9 . . 1 . . . . . . . . 4061 1 513 . 1 1 144 144 ALA N N 15 123.5 . . 1 . . . . . . . . 4061 1 514 . 1 1 144 144 ALA H H 1 8.17 . . 1 . . . . . . . . 4061 1 515 . 1 1 144 144 ALA CA C 13 53.6 . . 1 . . . . . . . . 4061 1 516 . 1 1 144 144 ALA CB C 13 15.8 . . 1 . . . . . . . . 4061 1 517 . 1 1 145 145 ALA N N 15 120.9 . . 1 . . . . . . . . 4061 1 518 . 1 1 145 145 ALA H H 1 7.68 . . 1 . . . . . . . . 4061 1 519 . 1 1 145 145 ALA CA C 13 53.4 . . 1 . . . . . . . . 4061 1 520 . 1 1 146 146 LYS N N 15 119.3 . . 1 . . . . . . . . 4061 1 521 . 1 1 146 146 LYS H H 1 7.51 . . 1 . . . . . . . . 4061 1 522 . 1 1 146 146 LYS CA C 13 56.00 . . 1 . . . . . . . . 4061 1 523 . 1 1 146 146 LYS CB C 13 29.6 . . 1 . . . . . . . . 4061 1 524 . 1 1 147 147 TYR N N 15 121.7 . . 1 . . . . . . . . 4061 1 525 . 1 1 147 147 TYR H H 1 9.03 . . 1 . . . . . . . . 4061 1 526 . 1 1 147 147 TYR CA C 13 58.7 . . 1 . . . . . . . . 4061 1 527 . 1 1 147 147 TYR CB C 13 34.9 . . 1 . . . . . . . . 4061 1 528 . 1 1 148 148 LYS N N 15 118.00 . . 1 . . . . . . . . 4061 1 529 . 1 1 148 148 LYS H H 1 7.65 . . 1 . . . . . . . . 4061 1 530 . 1 1 148 148 LYS CA C 13 57.9 . . 1 . . . . . . . . 4061 1 531 . 1 1 148 148 LYS CB C 13 30.2 . . 1 . . . . . . . . 4061 1 532 . 1 1 149 149 GLU N N 15 121.2 . . 1 . . . . . . . . 4061 1 533 . 1 1 149 149 GLU H H 1 7.64 . . 1 . . . . . . . . 4061 1 534 . 1 1 149 149 GLU CA C 13 57.5 . . 1 . . . . . . . . 4061 1 535 . 1 1 149 149 GLU CB C 13 28.1 . . 1 . . . . . . . . 4061 1 536 . 1 1 150 150 LEU N N 15 117.4 . . 1 . . . . . . . . 4061 1 537 . 1 1 150 150 LEU H H 1 7.7 . . 1 . . . . . . . . 4061 1 538 . 1 1 150 150 LEU CA C 13 53.4 . . 1 . . . . . . . . 4061 1 539 . 1 1 150 150 LEU CB C 13 40.8 . . 1 . . . . . . . . 4061 1 540 . 1 1 151 151 GLY N N 15 107.4 . . 1 . . . . . . . . 4061 1 541 . 1 1 151 151 GLY H H 1 7.75 . . 1 . . . . . . . . 4061 1 542 . 1 1 151 151 GLY CA C 13 43.5 . . 1 . . . . . . . . 4061 1 543 . 1 1 152 152 TYR N N 15 121.6 . . 1 . . . . . . . . 4061 1 544 . 1 1 152 152 TYR H H 1 7.97 . . 1 . . . . . . . . 4061 1 545 . 1 1 152 152 TYR CA C 13 55.1 . . 1 . . . . . . . . 4061 1 546 . 1 1 152 152 TYR CB C 13 37.5 . . 1 . . . . . . . . 4061 1 547 . 1 1 153 153 GLN N N 15 125.3 . . 1 . . . . . . . . 4061 1 548 . 1 1 153 153 GLN H H 1 8.18 . . 1 . . . . . . . . 4061 1 549 . 1 1 153 153 GLN CA C 13 54.3 . . 1 . . . . . . . . 4061 1 550 . 1 1 153 153 GLN CB C 13 27.2 . . 1 . . . . . . . . 4061 1 551 . 1 1 154 154 GLY N N 15 113.4 . . 1 . . . . . . . . 4061 1 552 . 1 1 154 154 GLY H H 1 6.54 . . 1 . . . . . . . . 4061 1 553 . 1 1 154 154 GLY CA C 13 44.7 . . 1 . . . . . . . . 4061 1 stop_ save_