data_6131 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6131 _Entry.Title ; Solution structure of oxidized bovine microsomal cytochrome B5 Mutant V45H ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-03-04 _Entry.Accession_date 2004-03-04 _Entry.Last_release_date 2005-03-03 _Entry.Original_release_date 2005-03-03 _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 H. Wu . . . 6131 2 Q. Zhang . . . 6131 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6131 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 462 6131 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-03-03 2004-03-04 original author . 6131 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6131 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'The comparative study on the solution structures of the oxidized boving microsomal cytochrome b5 and mutant V45H' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 8 _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 2161 _Citation.Page_last 2169 _Citation.Year 2004 _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 H. Wu . . . 6131 1 2 Q. Zhang . . . 6131 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'FIVE HELIX' 6131 1 'FIVE SHEET' 6131 1 'HEME RING' 6131 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_B5 _Assembly.Sf_category assembly _Assembly.Sf_framecode B5 _Assembly.Entry_ID 6131 _Assembly.ID 1 _Assembly.Name 'Cytochrome b5' _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 'not present' _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 6131 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Cytochrome b5' 1 $TB5 . . . native . . . . . 6131 1 2 HEM_ox 2 $HEM . . . native . . . . . 6131 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 HIS 37 37 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 6131 1 2 coordination single . 1 . 1 HIS 61 61 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 6131 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1SH4 . . . . . . 6131 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Cytochrome b5' system 6131 1 B5 abbreviation 6131 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TB5 _Entity.Sf_category entity _Entity.Sf_framecode TB5 _Entity.Entry_ID 6131 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cytochrome b5 Mutant V45H' _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 ; AVKYYTLEEIQKHNNSKSTW LILHYKVYDLTKFLEEHPGG EEHLREQAGGDATENFEDVG HSTDARELSKTFIIGELHPD DR ; _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT P00171 . 'Cytochrome b5' . . . . . 100.00 134 98.78 98.78 1.32e-40 . . . . 6131 1 . . REF NP_776458 . 'CYB5 protein [Bos taurus]' . . . . . 100.00 134 98.78 98.78 1.32e-40 . . . . 6131 1 . . PRF 1803548B . 'cytochrome b5' . . . . . 100.00 134 98.78 98.78 1.32e-40 . . . . 6131 1 . . PRF 1106188A . 'cytochrome b5' . . . . . 100.00 97 98.78 98.78 1.83e-40 . . . . 6131 1 . . GenBank AAI08114 . 'CYB5 protein [Bos taurus]' . . . . . 100.00 134 98.78 98.78 1.32e-40 . . . . 6131 1 . . GenBank AAC14455 . 'cytochrome b-5 [Bos taurus]' . . . . . 100.00 98 98.78 98.78 1.47e-40 . . . . 6131 1 . . EMBL CAA31949 . 'unnamed protein product [Bos taurus]' . . . . . 100.00 134 98.78 98.78 1.32e-40 . . . . 6131 1 . . PDB 1SH4 . 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5 Mutant V45h' . . . . . 98.78 82 100.00 100.00 3.33e-40 . . . . 6131 1 . . PDB 1NX7 . 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5' . . . . . 98.78 82 98.77 98.77 3.59e-39 . . . . 6131 1 . . PDB 1LR6 . 'Crystal Structure Of V45y Mutant Of Cytochrome B5' . . . . . 100.00 82 98.78 100.00 2.12e-40 . . . . 6131 1 . . PDB 1LQX . 'Crystal Structure Of V45e Mutant Of Cytochrome B5' . . . . . 100.00 82 98.78 98.78 4.00e-40 . . . . 6131 1 . . PDB 1HKO . 'Nmr Structure Of Bovine Cytochrome B5' . . . . . 100.00 104 98.78 98.78 1.35e-40 . . . . 6131 1 . . PDB 1EHB . 'Crystal Structure Of Recombinant Trypsin-Solubilized Fragment Of Cytochrome B5' . . . . . 100.00 82 98.78 98.78 6.12e-40 . . . . 6131 1 . . PDB 1CYO . 'Bovine Cytochrome B(5)' . . . . . 100.00 93 98.78 98.78 2.47e-40 . . . . 6131 1 . . BMRB 5745 . 'Cytochrome b5' . . . . . 100.00 104 98.78 98.78 1.22e-40 . . . . 6131 1 . . BMRB 4810 . 'ferric cytochrome b5' . . . . . 100.00 82 98.78 98.78 6.12e-40 . . . . 6131 1 . . BMRB 4806 . 'ferric cytochrome b5' . . . . . 100.00 82 98.78 98.78 6.12e-40 . . . . 6131 1 . . BMRB 4803 . 'ferrous cytochrome b5' . . . . . 100.00 82 98.78 98.78 6.12e-40 . . . . 6131 1 . . BMRB 294 . 'cytochrome b5' . . . . . 100.00 82 98.78 98.78 6.12e-40 . . . . 6131 1 . . BMRB 1324 . 'cytochrome b5' . . . . . 100.00 82 98.78 98.78 6.12e-40 . . . . 6131 1 . . BMRB 1323 . 'cytochrome b5' . . . . . 100.00 82 98.78 98.78 6.12e-40 . . . . 6131 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Cytochrome b5 Mutant V45H' common 6131 1 TB5 abbreviation 6131 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 -1 ALA . 6131 1 2 1 VAL . 6131 1 3 2 LYS . 6131 1 4 3 TYR . 6131 1 5 4 TYR . 6131 1 6 5 THR . 6131 1 7 6 LEU . 6131 1 8 7 GLU . 6131 1 9 8 GLU . 6131 1 10 9 ILE . 6131 1 11 10 GLN . 6131 1 12 11 LYS . 6131 1 13 12 HIS . 6131 1 14 13 ASN . 6131 1 15 14 ASN . 6131 1 16 15 SER . 6131 1 17 16 LYS . 6131 1 18 17 SER . 6131 1 19 18 THR . 6131 1 20 19 TRP . 6131 1 21 20 LEU . 6131 1 22 21 ILE . 6131 1 23 22 LEU . 6131 1 24 23 HIS . 6131 1 25 24 TYR . 6131 1 26 25 LYS . 6131 1 27 26 VAL . 6131 1 28 27 TYR . 6131 1 29 28 ASP . 6131 1 30 29 LEU . 6131 1 31 30 THR . 6131 1 32 31 LYS . 6131 1 33 32 PHE . 6131 1 34 33 LEU . 6131 1 35 34 GLU . 6131 1 36 35 GLU . 6131 1 37 36 HIS . 6131 1 38 37 PRO . 6131 1 39 38 GLY . 6131 1 40 39 GLY . 6131 1 41 40 GLU . 6131 1 42 41 GLU . 6131 1 43 42 HIS . 6131 1 44 43 LEU . 6131 1 45 44 ARG . 6131 1 46 45 GLU . 6131 1 47 46 GLN . 6131 1 48 47 ALA . 6131 1 49 48 GLY . 6131 1 50 49 GLY . 6131 1 51 50 ASP . 6131 1 52 51 ALA . 6131 1 53 52 THR . 6131 1 54 53 GLU . 6131 1 55 54 ASN . 6131 1 56 55 PHE . 6131 1 57 56 GLU . 6131 1 58 57 ASP . 6131 1 59 58 VAL . 6131 1 60 59 GLY . 6131 1 61 60 HIS . 6131 1 62 61 SER . 6131 1 63 62 THR . 6131 1 64 63 ASP . 6131 1 65 64 ALA . 6131 1 66 65 ARG . 6131 1 67 66 GLU . 6131 1 68 67 LEU . 6131 1 69 68 SER . 6131 1 70 69 LYS . 6131 1 71 70 THR . 6131 1 72 71 PHE . 6131 1 73 72 ILE . 6131 1 74 73 ILE . 6131 1 75 74 GLY . 6131 1 76 75 GLU . 6131 1 77 76 LEU . 6131 1 78 77 HIS . 6131 1 79 78 PRO . 6131 1 80 79 ASP . 6131 1 81 80 ASP . 6131 1 82 81 ARG . 6131 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 . ALA 1 1 6131 1 . VAL 2 2 6131 1 . LYS 3 3 6131 1 . TYR 4 4 6131 1 . TYR 5 5 6131 1 . THR 6 6 6131 1 . LEU 7 7 6131 1 . GLU 8 8 6131 1 . GLU 9 9 6131 1 . ILE 10 10 6131 1 . GLN 11 11 6131 1 . LYS 12 12 6131 1 . HIS 13 13 6131 1 . ASN 14 14 6131 1 . ASN 15 15 6131 1 . SER 16 16 6131 1 . LYS 17 17 6131 1 . SER 18 18 6131 1 . THR 19 19 6131 1 . TRP 20 20 6131 1 . LEU 21 21 6131 1 . ILE 22 22 6131 1 . LEU 23 23 6131 1 . HIS 24 24 6131 1 . TYR 25 25 6131 1 . LYS 26 26 6131 1 . VAL 27 27 6131 1 . TYR 28 28 6131 1 . ASP 29 29 6131 1 . LEU 30 30 6131 1 . THR 31 31 6131 1 . LYS 32 32 6131 1 . PHE 33 33 6131 1 . LEU 34 34 6131 1 . GLU 35 35 6131 1 . GLU 36 36 6131 1 . HIS 37 37 6131 1 . PRO 38 38 6131 1 . GLY 39 39 6131 1 . GLY 40 40 6131 1 . GLU 41 41 6131 1 . GLU 42 42 6131 1 . HIS 43 43 6131 1 . LEU 44 44 6131 1 . ARG 45 45 6131 1 . GLU 46 46 6131 1 . GLN 47 47 6131 1 . ALA 48 48 6131 1 . GLY 49 49 6131 1 . GLY 50 50 6131 1 . ASP 51 51 6131 1 . ALA 52 52 6131 1 . THR 53 53 6131 1 . GLU 54 54 6131 1 . ASN 55 55 6131 1 . PHE 56 56 6131 1 . GLU 57 57 6131 1 . ASP 58 58 6131 1 . VAL 59 59 6131 1 . GLY 60 60 6131 1 . HIS 61 61 6131 1 . SER 62 62 6131 1 . THR 63 63 6131 1 . ASP 64 64 6131 1 . ALA 65 65 6131 1 . ARG 66 66 6131 1 . GLU 67 67 6131 1 . LEU 68 68 6131 1 . SER 69 69 6131 1 . LYS 70 70 6131 1 . THR 71 71 6131 1 . PHE 72 72 6131 1 . ILE 73 73 6131 1 . ILE 74 74 6131 1 . GLY 75 75 6131 1 . GLU 76 76 6131 1 . LEU 77 77 6131 1 . HIS 78 78 6131 1 . PRO 79 79 6131 1 . ASP 80 80 6131 1 . ASP 81 81 6131 1 . ARG 82 82 6131 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 6131 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM . 6131 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6131 _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 $TB5 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6131 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 6131 _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 $TB5 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6131 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 6131 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 14:15:40 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 6131 HEM InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 6131 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 6131 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 6131 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 6131 HEM Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6131 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 6131 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 6131 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 6131 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 6131 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 6131 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 6131 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 6131 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 6131 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 6131 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 6131 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 6131 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 6131 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 6131 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 6131 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 6131 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 6131 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 6131 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 6131 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 6131 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 6131 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 6131 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 6131 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 6131 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 6131 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 6131 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 6131 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 6131 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 6131 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 6131 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 6131 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 6131 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 6131 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 6131 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 6131 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 6131 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 6131 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 6131 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 6131 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 6131 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 6131 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 6131 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 6131 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 6131 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 6131 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 6131 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 6131 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 6131 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 6131 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 6131 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 6131 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 6131 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 6131 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 6131 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 6131 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 6131 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 6131 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 6131 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 6131 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 6131 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 6131 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 6131 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 6131 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 6131 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 6131 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 6131 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 6131 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 6131 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 6131 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 6131 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 6131 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 6131 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 6131 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 6131 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 6131 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 6131 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 6131 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 6131 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 6131 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A yes N 1 . 6131 HEM 2 . DOUB CHA C4D yes N 2 . 6131 HEM 3 . SING CHA HHA no N 3 . 6131 HEM 4 . SING CHB C4A yes N 4 . 6131 HEM 5 . DOUB CHB C1B yes N 5 . 6131 HEM 6 . SING CHB HHB no N 6 . 6131 HEM 7 . SING CHC C4B yes N 7 . 6131 HEM 8 . DOUB CHC C1C yes N 8 . 6131 HEM 9 . SING CHC HHC no N 9 . 6131 HEM 10 . DOUB CHD C4C yes N 10 . 6131 HEM 11 . SING CHD C1D yes N 11 . 6131 HEM 12 . SING CHD HHD no N 12 . 6131 HEM 13 . DOUB C1A C2A yes N 13 . 6131 HEM 14 . SING C1A NA yes N 14 . 6131 HEM 15 . SING C2A C3A yes N 15 . 6131 HEM 16 . SING C2A CAA no N 16 . 6131 HEM 17 . DOUB C3A C4A yes N 17 . 6131 HEM 18 . SING C3A CMA no N 18 . 6131 HEM 19 . SING C4A NA yes N 19 . 6131 HEM 20 . SING CMA HMA no N 20 . 6131 HEM 21 . SING CMA HMAA no N 21 . 6131 HEM 22 . SING CMA HMAB no N 22 . 6131 HEM 23 . SING CAA CBA no N 23 . 6131 HEM 24 . SING CAA HAA no N 24 . 6131 HEM 25 . SING CAA HAAA no N 25 . 6131 HEM 26 . SING CBA CGA no N 26 . 6131 HEM 27 . SING CBA HBA no N 27 . 6131 HEM 28 . SING CBA HBAA no N 28 . 6131 HEM 29 . DOUB CGA O1A no N 29 . 6131 HEM 30 . SING CGA O2A no N 30 . 6131 HEM 31 . SING C1B C2B no N 31 . 6131 HEM 32 . SING C1B NB yes N 32 . 6131 HEM 33 . DOUB C2B C3B yes N 33 . 6131 HEM 34 . SING C2B CMB yes N 34 . 6131 HEM 35 . SING C3B C4B no N 35 . 6131 HEM 36 . SING C3B CAB yes N 36 . 6131 HEM 37 . DOUB C4B NB no N 37 . 6131 HEM 38 . SING CMB HMB yes N 38 . 6131 HEM 39 . SING CMB HMBA no N 39 . 6131 HEM 40 . SING CMB HMBB no N 40 . 6131 HEM 41 . DOUB CAB CBB no N 41 . 6131 HEM 42 . SING CAB HAB no N 42 . 6131 HEM 43 . SING CBB HBB no N 43 . 6131 HEM 44 . SING CBB HBBA no N 44 . 6131 HEM 45 . SING C1C C2C no N 45 . 6131 HEM 46 . SING C1C NC yes N 46 . 6131 HEM 47 . DOUB C2C C3C yes N 47 . 6131 HEM 48 . SING C2C CMC yes N 48 . 6131 HEM 49 . SING C3C C4C no N 49 . 6131 HEM 50 . SING C3C CAC yes N 50 . 6131 HEM 51 . SING C4C NC no N 51 . 6131 HEM 52 . SING CMC HMC yes N 52 . 6131 HEM 53 . SING CMC HMCA no N 53 . 6131 HEM 54 . SING CMC HMCB no N 54 . 6131 HEM 55 . DOUB CAC CBC no N 55 . 6131 HEM 56 . SING CAC HAC no N 56 . 6131 HEM 57 . SING CBC HBC no N 57 . 6131 HEM 58 . SING CBC HBCA no N 58 . 6131 HEM 59 . SING C1D C2D no N 59 . 6131 HEM 60 . DOUB C1D ND yes N 60 . 6131 HEM 61 . DOUB C2D C3D yes N 61 . 6131 HEM 62 . SING C2D CMD yes N 62 . 6131 HEM 63 . SING C3D C4D no N 63 . 6131 HEM 64 . SING C3D CAD yes N 64 . 6131 HEM 65 . SING C4D ND no N 65 . 6131 HEM 66 . SING CMD HMD yes N 66 . 6131 HEM 67 . SING CMD HMDA no N 67 . 6131 HEM 68 . SING CMD HMDB no N 68 . 6131 HEM 69 . SING CAD CBD no N 69 . 6131 HEM 70 . SING CAD HAD no N 70 . 6131 HEM 71 . SING CAD HADA no N 71 . 6131 HEM 72 . SING CBD CGD no N 72 . 6131 HEM 73 . SING CBD HBD no N 73 . 6131 HEM 74 . SING CBD HBDA no N 74 . 6131 HEM 75 . DOUB CGD O1D no N 75 . 6131 HEM 76 . SING CGD O2D no N 76 . 6131 HEM 77 . SING O2A H2A no N 77 . 6131 HEM 78 . SING O2D H2D no N 78 . 6131 HEM 79 . SING FE NA no N 79 . 6131 HEM 80 . SING FE NB no N 80 . 6131 HEM 81 . SING FE NC no N 81 . 6131 HEM 82 . SING FE ND no N 82 . 6131 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6131 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cytochrome b5 Mutant V45H' . . . 1 $TB5 . . 3.0 . . mM . . . . 6131 1 2 'PROTOPORPHYRIN IX CONTAINING FE' . . . 2 $HEM . . 3.0 . . mM . . . . 6131 1 3 H2O . . . . . . . 90 . . % . . . . 6131 1 4 D2O . . . . . . . 10 . . % . . . . 6131 1 5 'Phosphate buffer' . . . . . . . 25 . . mM . . . . 6131 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6131 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cytochrome b5 Mutant V45H' . . . 1 $TB5 . . 3.0 . . mM . . . . 6131 2 2 'PROTOPORPHYRIN IX CONTAINING FE' . . . 2 $HEM . . 3.0 . . mM . . . . 6131 2 3 D2O . . . . . . . 100 . . % . . . . 6131 2 4 'Phosphate buffer' . . . . . . . 25 . . mM . . . . 6131 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6131 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.00 0.01 pH 6131 1 temperature 293 0.1 K 6131 1 'ionic strength' 25 0.1 mM 6131 1 pressure 1 . atm 6131 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6131 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Peter Guntert' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6131 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6131 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1B _Software.Details 'Mike Carlisle' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6131 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6131 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details 'Tai-he Xia and Chrisrian Bartel' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6131 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6131 _Software.ID 4 _Software.Name AMBER _Software.Version 6.0 _Software.Details 'Peter Kollman' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6131 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6131 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer UNITY _NMR_spectrometer.Model Varian _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6131 _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 UNITY Varian . 800 . . . 6131 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 6131 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6131 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6131 1 3 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6131 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6131 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6131 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6131 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6131 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_nmr_parameters _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode nmr_parameters _Assigned_chem_shift_list.Entry_ID 6131 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6131 1 . . 2 $sample_2 . 6131 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 H H 1 7.946 0.001 . 1 . . . . 1 . . . 6131 1 2 . 1 1 2 2 VAL HA H 1 3.788 0.003 . 1 . . . . 1 . . . 6131 1 3 . 1 1 2 2 VAL HB H 1 1.552 0.005 . 1 . . . . 1 . . . 6131 1 4 . 1 1 2 2 VAL HG11 H 1 0.644 0.005 . 1 . . . . 1 . . . 6131 1 5 . 1 1 2 2 VAL HG12 H 1 0.644 0.005 . 1 . . . . 1 . . . 6131 1 6 . 1 1 2 2 VAL HG13 H 1 0.644 0.005 . 1 . . . . 1 . . . 6131 1 7 . 1 1 2 2 VAL HG21 H 1 0.236 0.003 . 1 . . . . 1 . . . 6131 1 8 . 1 1 2 2 VAL HG22 H 1 0.236 0.003 . 1 . . . . 1 . . . 6131 1 9 . 1 1 2 2 VAL HG23 H 1 0.236 0.003 . 1 . . . . 1 . . . 6131 1 10 . 1 1 3 3 LYS H H 1 8.029 0.004 . 1 . . . . 2 . . . 6131 1 11 . 1 1 3 3 LYS HA H 1 4.028 0.006 . 1 . . . . 2 . . . 6131 1 12 . 1 1 3 3 LYS HD2 H 1 2.676 0.004 . 1 . . . . 2 . . . 6131 1 13 . 1 1 3 3 LYS HB2 H 1 1.563 0.009 . 2 . . . . 2 . . . 6131 1 14 . 1 1 3 3 LYS HG2 H 1 1.190 0.008 . 1 . . . . 2 . . . 6131 1 15 . 1 1 3 3 LYS HG3 H 1 1.017 0.006 . 1 . . . . 2 . . . 6131 1 16 . 1 1 3 3 LYS HD3 H 1 2.834 0.010 . 1 . . . . 2 . . . 6131 1 17 . 1 1 4 4 TYR H H 1 8.135 0.005 . 1 . . . . 3 . . . 6131 1 18 . 1 1 4 4 TYR HA H 1 5.602 0.006 . 1 . . . . 3 . . . 6131 1 19 . 1 1 4 4 TYR HB2 H 1 2.741 0.006 . 1 . . . . 3 . . . 6131 1 20 . 1 1 4 4 TYR HB3 H 1 2.573 0.007 . 1 . . . . 3 . . . 6131 1 21 . 1 1 4 4 TYR HD1 H 1 6.757 0.004 . 1 . . . . 3 . . . 6131 1 22 . 1 1 4 4 TYR HE1 H 1 6.484 0.001 . 1 . . . . 3 . . . 6131 1 23 . 1 1 5 5 TYR H H 1 8.652 0.006 . 1 . . . . 4 . . . 6131 1 24 . 1 1 5 5 TYR HA H 1 5.062 0.004 . 1 . . . . 4 . . . 6131 1 25 . 1 1 5 5 TYR HB2 H 1 3.080 0.007 . 1 . . . . 4 . . . 6131 1 26 . 1 1 5 5 TYR HB3 H 1 2.370 0.007 . 1 . . . . 4 . . . 6131 1 27 . 1 1 5 5 TYR HD1 H 1 6.804 0.006 . 2 . . . . 4 . . . 6131 1 28 . 1 1 5 5 TYR HE1 H 1 6.433 0.008 . 1 . . . . 4 . . . 6131 1 29 . 1 1 6 6 THR H H 1 9.170 0.005 . 1 . . . . 5 . . . 6131 1 30 . 1 1 6 6 THR HA H 1 4.495 0.003 . 1 . . . . 5 . . . 6131 1 31 . 1 1 6 6 THR HB H 1 4.772 0.007 . 1 . . . . 5 . . . 6131 1 32 . 1 1 6 6 THR HG21 H 1 1.127 0.003 . 1 . . . . 5 . . . 6131 1 33 . 1 1 6 6 THR HG22 H 1 1.127 0.003 . 1 . . . . 5 . . . 6131 1 34 . 1 1 6 6 THR HG23 H 1 1.127 0.003 . 1 . . . . 5 . . . 6131 1 35 . 1 1 7 7 LEU H H 1 9.493 0.002 . 1 . . . . 6 . . . 6131 1 36 . 1 1 7 7 LEU HA H 1 3.913 0.006 . 1 . . . . 6 . . . 6131 1 37 . 1 1 7 7 LEU HB2 H 1 1.630 0.002 . 1 . . . . 6 . . . 6131 1 38 . 1 1 7 7 LEU HB3 H 1 1.485 0.006 . 1 . . . . 6 . . . 6131 1 39 . 1 1 7 7 LEU HG H 1 1.604 0.002 . 1 . . . . 6 . . . 6131 1 40 . 1 1 7 7 LEU HD11 H 1 0.894 0.002 . 1 . . . . 6 . . . 6131 1 41 . 1 1 7 7 LEU HD12 H 1 0.894 0.002 . 1 . . . . 6 . . . 6131 1 42 . 1 1 7 7 LEU HD13 H 1 0.894 0.002 . 1 . . . . 6 . . . 6131 1 43 . 1 1 7 7 LEU HD21 H 1 0.859 0.001 . 1 . . . . 6 . . . 6131 1 44 . 1 1 7 7 LEU HD22 H 1 0.859 0.001 . 1 . . . . 6 . . . 6131 1 45 . 1 1 7 7 LEU HD23 H 1 0.859 0.001 . 1 . . . . 6 . . . 6131 1 46 . 1 1 8 8 GLU H H 1 8.360 0.001 . 1 . . . . 7 . . . 6131 1 47 . 1 1 8 8 GLU HA H 1 3.828 0.002 . 1 . . . . 7 . . . 6131 1 48 . 1 1 8 8 GLU HG2 H 1 2.060 0.005 . 1 . . . . 7 . . . 6131 1 49 . 1 1 8 8 GLU HB2 H 1 1.961 0.003 . 1 . . . . 7 . . . 6131 1 50 . 1 1 8 8 GLU HB3 H 1 1.863 0.006 . 1 . . . . 7 . . . 6131 1 51 . 1 1 8 8 GLU HG3 H 1 2.213 0.009 . 1 . . . . 7 . . . 6131 1 52 . 1 1 9 9 GLU H H 1 7.609 0.001 . 1 . . . . 8 . . . 6131 1 53 . 1 1 9 9 GLU HA H 1 3.986 0.003 . 1 . . . . 8 . . . 6131 1 54 . 1 1 9 9 GLU HB2 H 1 2.334 0.003 . 1 . . . . 8 . . . 6131 1 55 . 1 1 9 9 GLU HB3 H 1 2.205 0.007 . 1 . . . . 8 . . . 6131 1 56 . 1 1 9 9 GLU HG2 H 1 2.632 0.009 . 2 . . . . 8 . . . 6131 1 57 . 1 1 10 10 ILE H H 1 8.448 0.004 . 1 . . . . 9 . . . 6131 1 58 . 1 1 10 10 ILE HA H 1 3.510 0.005 . 1 . . . . 9 . . . 6131 1 59 . 1 1 10 10 ILE HB H 1 1.773 0.006 . 1 . . . . 9 . . . 6131 1 60 . 1 1 10 10 ILE HG21 H 1 0.673 0.005 . 1 . . . . 9 . . . 6131 1 61 . 1 1 10 10 ILE HG22 H 1 0.673 0.005 . 1 . . . . 9 . . . 6131 1 62 . 1 1 10 10 ILE HG23 H 1 0.673 0.005 . 1 . . . . 9 . . . 6131 1 63 . 1 1 11 11 GLN H H 1 8.169 0.004 . 1 . . . . 10 . . . 6131 1 64 . 1 1 11 11 GLN HA H 1 4.266 0.005 . 1 . . . . 10 . . . 6131 1 65 . 1 1 11 11 GLN HB2 H 1 2.049 0.005 . 1 . . . . 10 . . . 6131 1 66 . 1 1 11 11 GLN HB3 H 1 1.874 0.009 . 1 . . . . 10 . . . 6131 1 67 . 1 1 11 11 GLN HG2 H 1 2.539 0.007 . 1 . . . . 10 . . . 6131 1 68 . 1 1 12 12 LYS H H 1 7.101 0.003 . 1 . . . . 11 . . . 6131 1 69 . 1 1 12 12 LYS HA H 1 3.891 0.006 . 1 . . . . 11 . . . 6131 1 70 . 1 1 12 12 LYS HB2 H 1 1.343 0.005 . 1 . . . . 11 . . . 6131 1 71 . 1 1 12 12 LYS HB3 H 1 1.261 0.004 . 1 . . . . 11 . . . 6131 1 72 . 1 1 12 12 LYS HG2 H 1 1.236 0.008 . 1 . . . . 11 . . . 6131 1 73 . 1 1 12 12 LYS HE2 H 1 2.817 0.004 . 1 . . . . 11 . . . 6131 1 74 . 1 1 13 13 HIS H H 1 7.763 0.005 . 1 . . . . 12 . . . 6131 1 75 . 1 1 13 13 HIS HA H 1 4.004 0.007 . 1 . . . . 12 . . . 6131 1 76 . 1 1 13 13 HIS HB2 H 1 2.315 0.005 . 1 . . . . 12 . . . 6131 1 77 . 1 1 13 13 HIS HB3 H 1 1.902 0.006 . 1 . . . . 12 . . . 6131 1 78 . 1 1 13 13 HIS HD2 H 1 6.789 0.005 . 1 . . . . 12 . . . 6131 1 79 . 1 1 13 13 HIS HE1 H 1 7.817 0.003 . 1 . . . . 12 . . . 6131 1 80 . 1 1 14 14 ASN H H 1 7.263 0.004 . 1 . . . . 13 . . . 6131 1 81 . 1 1 14 14 ASN HA H 1 4.653 0.006 . 1 . . . . 13 . . . 6131 1 82 . 1 1 14 14 ASN HB2 H 1 2.884 0.005 . 1 . . . . 13 . . . 6131 1 83 . 1 1 14 14 ASN HB3 H 1 2.227 0.006 . 1 . . . . 13 . . . 6131 1 84 . 1 1 14 14 ASN HD21 H 1 7.419 0.002 . 1 . . . . 13 . . . 6131 1 85 . 1 1 14 14 ASN HD22 H 1 6.515 0.003 . 1 . . . . 13 . . . 6131 1 86 . 1 1 15 15 ASN H H 1 8.028 0.002 . 1 . . . . 14 . . . 6131 1 87 . 1 1 15 15 ASN HA H 1 4.986 0.002 . 1 . . . . 14 . . . 6131 1 88 . 1 1 15 15 ASN HB2 H 1 3.102 0.007 . 1 . . . . 14 . . . 6131 1 89 . 1 1 15 15 ASN HB3 H 1 2.680 0.003 . 1 . . . . 14 . . . 6131 1 90 . 1 1 15 15 ASN HD22 H 1 7.415 0.003 . 1 . . . . 14 . . . 6131 1 91 . 1 1 16 16 SER H H 1 7.237 0.004 . 1 . . . . 15 . . . 6131 1 92 . 1 1 16 16 SER HA H 1 4.206 0.001 . 1 . . . . 15 . . . 6131 1 93 . 1 1 16 16 SER HB2 H 1 3.536 0.001 . 2 . . . . 15 . . . 6131 1 94 . 1 1 17 17 LYS H H 1 7.857 0.003 . 1 . . . . 16 . . . 6131 1 95 . 1 1 17 17 LYS HA H 1 4.205 0.003 . 1 . . . . 16 . . . 6131 1 96 . 1 1 17 17 LYS HG2 H 1 1.442 0.004 . 1 . . . . 16 . . . 6131 1 97 . 1 1 17 17 LYS HB2 H 1 1.811 0.006 . 1 . . . . 16 . . . 6131 1 98 . 1 1 17 17 LYS HB3 H 1 1.753 0.006 . 1 . . . . 16 . . . 6131 1 99 . 1 1 17 17 LYS HG3 H 1 1.354 0.003 . 1 . . . . 16 . . . 6131 1 100 . 1 1 17 17 LYS HD2 H 1 1.621 0.006 . 1 . . . . 16 . . . 6131 1 101 . 1 1 17 17 LYS HE2 H 1 3.112 0.003 . 1 . . . . 16 . . . 6131 1 102 . 1 1 18 18 SER H H 1 7.246 0.008 . 1 . . . . 17 . . . 6131 1 103 . 1 1 18 18 SER HA H 1 4.858 0.008 . 1 . . . . 17 . . . 6131 1 104 . 1 1 18 18 SER HB2 H 1 3.861 0.002 . 1 . . . . 17 . . . 6131 1 105 . 1 1 18 18 SER HB3 H 1 3.614 0.004 . 1 . . . . 17 . . . 6131 1 106 . 1 1 19 19 THR H H 1 8.955 0.009 . 1 . . . . 18 . . . 6131 1 107 . 1 1 19 19 THR HA H 1 4.380 0.009 . 1 . . . . 18 . . . 6131 1 108 . 1 1 19 19 THR HB H 1 3.678 0.007 . 1 . . . . 18 . . . 6131 1 109 . 1 1 19 19 THR HG21 H 1 0.757 0.004 . 1 . . . . 18 . . . 6131 1 110 . 1 1 19 19 THR HG22 H 1 0.757 0.004 . 1 . . . . 18 . . . 6131 1 111 . 1 1 19 19 THR HG23 H 1 0.757 0.004 . 1 . . . . 18 . . . 6131 1 112 . 1 1 20 20 TRP H H 1 8.778 0.006 . 1 . . . . 19 . . . 6131 1 113 . 1 1 20 20 TRP HA H 1 6.107 0.004 . 1 . . . . 19 . . . 6131 1 114 . 1 1 20 20 TRP HD1 H 1 6.737 0.005 . 1 . . . . 19 . . . 6131 1 115 . 1 1 20 20 TRP HB2 H 1 2.835 0.007 . 1 . . . . 19 . . . 6131 1 116 . 1 1 20 20 TRP HB3 H 1 2.655 0.006 . 1 . . . . 19 . . . 6131 1 117 . 1 1 20 20 TRP HE3 H 1 6.570 0.003 . 1 . . . . 19 . . . 6131 1 118 . 1 1 20 20 TRP HE1 H 1 8.640 0.005 . 1 . . . . 19 . . . 6131 1 119 . 1 1 20 20 TRP HZ3 H 1 5.646 0.005 . 1 . . . . 19 . . . 6131 1 120 . 1 1 20 20 TRP HZ2 H 1 6.485 0.003 . 1 . . . . 19 . . . 6131 1 121 . 1 1 20 20 TRP HH2 H 1 6.278 0.004 . 1 . . . . 19 . . . 6131 1 122 . 1 1 21 21 LEU H H 1 8.317 0.005 . 1 . . . . 20 . . . 6131 1 123 . 1 1 21 21 LEU HA H 1 4.388 0.007 . 1 . . . . 20 . . . 6131 1 124 . 1 1 21 21 LEU HB2 H 1 1.261 0.007 . 1 . . . . 20 . . . 6131 1 125 . 1 1 21 21 LEU HB3 H 1 0.625 0.008 . 1 . . . . 20 . . . 6131 1 126 . 1 1 21 21 LEU HD11 H 1 -0.732 0.005 . 1 . . . . 20 . . . 6131 1 127 . 1 1 21 21 LEU HD12 H 1 -0.732 0.005 . 1 . . . . 20 . . . 6131 1 128 . 1 1 21 21 LEU HD13 H 1 -0.732 0.005 . 1 . . . . 20 . . . 6131 1 129 . 1 1 21 21 LEU HD21 H 1 -0.842 0.003 . 1 . . . . 20 . . . 6131 1 130 . 1 1 21 21 LEU HD22 H 1 -0.842 0.003 . 1 . . . . 20 . . . 6131 1 131 . 1 1 21 21 LEU HD23 H 1 -0.842 0.003 . 1 . . . . 20 . . . 6131 1 132 . 1 1 21 21 LEU HG H 1 0.756 0.005 . 1 . . . . 20 . . . 6131 1 133 . 1 1 22 22 ILE H H 1 8.020 0.010 . 1 . . . . 21 . . . 6131 1 134 . 1 1 22 22 ILE HA H 1 4.932 0.004 . 1 . . . . 21 . . . 6131 1 135 . 1 1 22 22 ILE HB H 1 1.214 0.003 . 1 . . . . 21 . . . 6131 1 136 . 1 1 22 22 ILE HG21 H 1 0.553 0.004 . 1 . . . . 21 . . . 6131 1 137 . 1 1 22 22 ILE HG22 H 1 0.553 0.004 . 1 . . . . 21 . . . 6131 1 138 . 1 1 22 22 ILE HG23 H 1 0.553 0.004 . 1 . . . . 21 . . . 6131 1 139 . 1 1 22 22 ILE HG12 H 1 0.763 0.004 . 1 . . . . 21 . . . 6131 1 140 . 1 1 22 22 ILE HG13 H 1 0.500 0.002 . 1 . . . . 21 . . . 6131 1 141 . 1 1 23 23 LEU H H 1 8.341 0.008 . 1 . . . . 22 . . . 6131 1 142 . 1 1 23 23 LEU HA H 1 4.357 0.007 . 1 . . . . 22 . . . 6131 1 143 . 1 1 23 23 LEU HB2 H 1 1.245 0.008 . 1 . . . . 22 . . . 6131 1 144 . 1 1 23 23 LEU HB3 H 1 0.138 0.005 . 1 . . . . 22 . . . 6131 1 145 . 1 1 23 23 LEU HG H 1 -0.232 0.004 . 1 . . . . 22 . . . 6131 1 146 . 1 1 23 23 LEU HD11 H 1 -2.160 0.002 . 1 . . . . 22 . . . 6131 1 147 . 1 1 23 23 LEU HD12 H 1 -2.160 0.002 . 1 . . . . 22 . . . 6131 1 148 . 1 1 23 23 LEU HD13 H 1 -2.160 0.002 . 1 . . . . 22 . . . 6131 1 149 . 1 1 23 23 LEU HD21 H 1 -0.840 0.003 . 1 . . . . 22 . . . 6131 1 150 . 1 1 23 23 LEU HD22 H 1 -0.840 0.003 . 1 . . . . 22 . . . 6131 1 151 . 1 1 23 23 LEU HD23 H 1 -0.840 0.003 . 1 . . . . 22 . . . 6131 1 152 . 1 1 24 24 HIS H H 1 9.206 0.005 . 1 . . . . 23 . . . 6131 1 153 . 1 1 24 24 HIS HA H 1 3.730 0.006 . 1 . . . . 23 . . . 6131 1 154 . 1 1 24 24 HIS HD2 H 1 7.053 0.003 . 1 . . . . 23 . . . 6131 1 155 . 1 1 24 24 HIS HB2 H 1 3.094 0.005 . 2 . . . . 23 . . . 6131 1 156 . 1 1 24 24 HIS HE1 H 1 7.976 0.000 . 1 . . . . 23 . . . 6131 1 157 . 1 1 25 25 TYR H H 1 8.212 0.005 . 1 . . . . 24 . . . 6131 1 158 . 1 1 25 25 TYR HA H 1 3.732 0.008 . 1 . . . . 24 . . . 6131 1 159 . 1 1 25 25 TYR HB2 H 1 3.423 0.005 . 1 . . . . 24 . . . 6131 1 160 . 1 1 25 25 TYR HB3 H 1 3.189 0.004 . 1 . . . . 24 . . . 6131 1 161 . 1 1 25 25 TYR HD1 H 1 6.994 0.003 . 1 . . . . 24 . . . 6131 1 162 . 1 1 25 25 TYR HE1 H 1 6.909 0.004 . 1 . . . . 24 . . . 6131 1 163 . 1 1 26 26 LYS H H 1 8.245 0.005 . 1 . . . . 25 . . . 6131 1 164 . 1 1 26 26 LYS HA H 1 4.644 0.002 . 1 . . . . 25 . . . 6131 1 165 . 1 1 26 26 LYS HD2 H 1 1.493 0.002 . 1 . . . . 25 . . . 6131 1 166 . 1 1 26 26 LYS HB2 H 1 2.077 0.008 . 2 . . . . 25 . . . 6131 1 167 . 1 1 26 26 LYS HG2 H 1 1.705 0.002 . 1 . . . . 25 . . . 6131 1 168 . 1 1 26 26 LYS HG3 H 1 1.560 0.003 . 1 . . . . 25 . . . 6131 1 169 . 1 1 26 26 LYS HD3 H 1 1.262 0.004 . 1 . . . . 25 . . . 6131 1 170 . 1 1 27 27 VAL H H 1 8.287 0.007 . 1 . . . . 26 . . . 6131 1 171 . 1 1 27 27 VAL HA H 1 3.998 0.003 . 1 . . . . 26 . . . 6131 1 172 . 1 1 27 27 VAL HB H 1 0.937 0.003 . 1 . . . . 26 . . . 6131 1 173 . 1 1 27 27 VAL HG11 H 1 -0.033 0.004 . 1 . . . . 26 . . . 6131 1 174 . 1 1 27 27 VAL HG12 H 1 -0.033 0.004 . 1 . . . . 26 . . . 6131 1 175 . 1 1 27 27 VAL HG13 H 1 -0.033 0.004 . 1 . . . . 26 . . . 6131 1 176 . 1 1 27 27 VAL HG21 H 1 0.578 0.008 . 1 . . . . 26 . . . 6131 1 177 . 1 1 27 27 VAL HG22 H 1 0.578 0.008 . 1 . . . . 26 . . . 6131 1 178 . 1 1 27 27 VAL HG23 H 1 0.578 0.008 . 1 . . . . 26 . . . 6131 1 179 . 1 1 28 28 TYR H H 1 8.774 0.006 . 1 . . . . 27 . . . 6131 1 180 . 1 1 28 28 TYR HA H 1 4.374 0.004 . 1 . . . . 27 . . . 6131 1 181 . 1 1 28 28 TYR HB2 H 1 2.063 0.005 . 1 . . . . 27 . . . 6131 1 182 . 1 1 28 28 TYR HB3 H 1 1.705 0.008 . 1 . . . . 27 . . . 6131 1 183 . 1 1 28 28 TYR HD1 H 1 6.455 0.005 . 2 . . . . 27 . . . 6131 1 184 . 1 1 28 28 TYR HE1 H 1 6.299 0.006 . 1 . . . . 27 . . . 6131 1 185 . 1 1 29 29 ASP H H 1 8.042 0.007 . 1 . . . . 28 . . . 6131 1 186 . 1 1 29 29 ASP HA H 1 4.919 0.005 . 1 . . . . 28 . . . 6131 1 187 . 1 1 29 29 ASP HB2 H 1 1.714 0.006 . 1 . . . . 28 . . . 6131 1 188 . 1 1 29 29 ASP HB3 H 1 2.815 0.004 . 1 . . . . 28 . . . 6131 1 189 . 1 1 30 30 LEU H H 1 8.288 0.005 . 1 . . . . 29 . . . 6131 1 190 . 1 1 30 30 LEU HA H 1 4.123 0.003 . 1 . . . . 29 . . . 6131 1 191 . 1 1 30 30 LEU HB2 H 1 0.902 0.004 . 1 . . . . 29 . . . 6131 1 192 . 1 1 30 30 LEU HB3 H 1 1.534 0.002 . 1 . . . . 29 . . . 6131 1 193 . 1 1 30 30 LEU HG H 1 0.787 0.005 . 1 . . . . 29 . . . 6131 1 194 . 1 1 30 30 LEU HD11 H 1 -0.315 0.003 . 1 . . . . 29 . . . 6131 1 195 . 1 1 30 30 LEU HD12 H 1 -0.315 0.003 . 1 . . . . 29 . . . 6131 1 196 . 1 1 30 30 LEU HD13 H 1 -0.315 0.003 . 1 . . . . 29 . . . 6131 1 197 . 1 1 30 30 LEU HD21 H 1 -0.744 0.007 . 1 . . . . 29 . . . 6131 1 198 . 1 1 30 30 LEU HD22 H 1 -0.744 0.007 . 1 . . . . 29 . . . 6131 1 199 . 1 1 30 30 LEU HD23 H 1 -0.744 0.007 . 1 . . . . 29 . . . 6131 1 200 . 1 1 31 31 THR H H 1 8.617 0.008 . 1 . . . . 30 . . . 6131 1 201 . 1 1 31 31 THR HA H 1 3.689 0.008 . 1 . . . . 30 . . . 6131 1 202 . 1 1 31 31 THR HB H 1 4.320 0.006 . 1 . . . . 30 . . . 6131 1 203 . 1 1 31 31 THR HG21 H 1 1.352 0.002 . 1 . . . . 30 . . . 6131 1 204 . 1 1 31 31 THR HG22 H 1 1.352 0.002 . 1 . . . . 30 . . . 6131 1 205 . 1 1 31 31 THR HG23 H 1 1.352 0.002 . 1 . . . . 30 . . . 6131 1 206 . 1 1 32 32 LYS H H 1 8.850 0.006 . 1 . . . . 31 . . . 6131 1 207 . 1 1 32 32 LYS HA H 1 4.536 0.006 . 1 . . . . 31 . . . 6131 1 208 . 1 1 32 32 LYS HB2 H 1 1.929 0.008 . 1 . . . . 31 . . . 6131 1 209 . 1 1 32 32 LYS HB3 H 1 1.831 0.006 . 1 . . . . 31 . . . 6131 1 210 . 1 1 32 32 LYS HD2 H 1 2.162 0.006 . 2 . . . . 31 . . . 6131 1 211 . 1 1 32 32 LYS HG2 H 1 1.671 0.001 . 1 . . . . 31 . . . 6131 1 212 . 1 1 32 32 LYS HG3 H 1 1.595 0.003 . 1 . . . . 31 . . . 6131 1 213 . 1 1 32 32 LYS HE2 H 1 3.189 0.004 . 1 . . . . 31 . . . 6131 1 214 . 1 1 33 33 PHE H H 1 8.056 0.007 . 1 . . . . 32 . . . 6131 1 215 . 1 1 33 33 PHE HA H 1 5.116 0.005 . 1 . . . . 32 . . . 6131 1 216 . 1 1 33 33 PHE HB2 H 1 2.903 0.002 . 1 . . . . 32 . . . 6131 1 217 . 1 1 33 33 PHE HB3 H 1 2.539 0.006 . 1 . . . . 32 . . . 6131 1 218 . 1 1 33 33 PHE HD1 H 1 7.438 0.003 . 1 . . . . 32 . . . 6131 1 219 . 1 1 33 33 PHE HE1 H 1 8.466 0.005 . 1 . . . . 32 . . . 6131 1 220 . 1 1 33 33 PHE HZ H 1 7.720 0.002 . 1 . . . . 32 . . . 6131 1 221 . 1 1 34 34 LEU H H 1 7.828 0.002 . 1 . . . . 33 . . . 6131 1 222 . 1 1 34 34 LEU HA H 1 4.907 0.004 . 1 . . . . 33 . . . 6131 1 223 . 1 1 34 34 LEU HB2 H 1 2.372 0.009 . 1 . . . . 33 . . . 6131 1 224 . 1 1 34 34 LEU HB3 H 1 2.157 0.006 . 1 . . . . 33 . . . 6131 1 225 . 1 1 34 34 LEU HG H 1 2.438 0.005 . 1 . . . . 33 . . . 6131 1 226 . 1 1 34 34 LEU HD11 H 1 1.262 0.003 . 1 . . . . 33 . . . 6131 1 227 . 1 1 34 34 LEU HD12 H 1 1.262 0.003 . 1 . . . . 33 . . . 6131 1 228 . 1 1 34 34 LEU HD13 H 1 1.262 0.003 . 1 . . . . 33 . . . 6131 1 229 . 1 1 34 34 LEU HD21 H 1 1.190 0.004 . 1 . . . . 33 . . . 6131 1 230 . 1 1 34 34 LEU HD22 H 1 1.190 0.004 . 1 . . . . 33 . . . 6131 1 231 . 1 1 34 34 LEU HD23 H 1 1.190 0.004 . 1 . . . . 33 . . . 6131 1 232 . 1 1 35 35 GLU H H 1 8.640 0.006 . 1 . . . . 34 . . . 6131 1 233 . 1 1 35 35 GLU HA H 1 4.911 0.004 . 1 . . . . 34 . . . 6131 1 234 . 1 1 35 35 GLU HB2 H 1 2.518 0.005 . 1 . . . . 34 . . . 6131 1 235 . 1 1 35 35 GLU HB3 H 1 2.342 0.006 . 1 . . . . 34 . . . 6131 1 236 . 1 1 35 35 GLU HG2 H 1 2.683 0.003 . 1 . . . . 34 . . . 6131 1 237 . 1 1 36 36 GLU HA H 1 4.806 0.004 . 1 . . . . 35 . . . 6131 1 238 . 1 1 36 36 GLU HB2 H 1 2.379 0.011 . 1 . . . . 35 . . . 6131 1 239 . 1 1 36 36 GLU HB3 H 1 2.506 0.005 . 1 . . . . 35 . . . 6131 1 240 . 1 1 36 36 GLU HG2 H 1 2.663 0.003 . 1 . . . . 35 . . . 6131 1 241 . 1 1 36 36 GLU HG3 H 1 2.577 0.002 . 1 . . . . 35 . . . 6131 1 242 . 1 1 36 36 GLU H H 1 8.234 0.007 . 1 . . . . 35 . . . 6131 1 243 . 1 1 37 37 HIS H H 1 8.862 0.007 . 1 . . . . 36 . . . 6131 1 244 . 1 1 37 37 HIS HA H 1 6.757 0.003 . 1 . . . . 36 . . . 6131 1 245 . 1 1 37 37 HIS HB2 H 1 7.415 0.005 . 1 . . . . 36 . . . 6131 1 246 . 1 1 38 38 PRO HA H 1 3.934 0.002 . 1 . . . . 37 . . . 6131 1 247 . 1 1 38 38 PRO HB2 H 1 0.657 0.002 . 1 . . . . 37 . . . 6131 1 248 . 1 1 38 38 PRO HB3 H 1 0.737 0.000 . 1 . . . . 37 . . . 6131 1 249 . 1 1 38 38 PRO HG2 H 1 -0.387 0.005 . 1 . . . . 37 . . . 6131 1 250 . 1 1 38 38 PRO HG3 H 1 1.226 0.004 . 1 . . . . 37 . . . 6131 1 251 . 1 1 39 39 GLY H H 1 8.055 0.001 . 1 . . . . 38 . . . 6131 1 252 . 1 1 39 39 GLY HA2 H 1 4.542 0.003 . 1 . . . . 38 . . . 6131 1 253 . 1 1 39 39 GLY HA3 H 1 4.250 0.002 . 1 . . . . 38 . . . 6131 1 254 . 1 1 40 40 GLY H H 1 10.455 0.007 . 1 . . . . 39 . . . 6131 1 255 . 1 1 40 40 GLY HA2 H 1 5.622 0.009 . 1 . . . . 39 . . . 6131 1 256 . 1 1 40 40 GLY HA3 H 1 6.087 0.069 . 1 . . . . 39 . . . 6131 1 257 . 1 1 41 41 GLU H H 1 10.177 0.003 . 1 . . . . 40 . . . 6131 1 258 . 1 1 41 41 GLU HA H 1 5.984 0.009 . 1 . . . . 40 . . . 6131 1 259 . 1 1 41 41 GLU HB2 H 1 2.990 0.008 . 1 . . . . 40 . . . 6131 1 260 . 1 1 41 41 GLU HB3 H 1 2.942 0.005 . 1 . . . . 40 . . . 6131 1 261 . 1 1 42 42 GLU H H 1 9.990 0.003 . 1 . . . . 41 . . . 6131 1 262 . 1 1 42 42 GLU HA H 1 4.248 0.005 . 1 . . . . 41 . . . 6131 1 263 . 1 1 42 42 GLU HB2 H 1 2.389 0.004 . 1 . . . . 41 . . . 6131 1 264 . 1 1 42 42 GLU HB3 H 1 2.319 0.005 . 1 . . . . 41 . . . 6131 1 265 . 1 1 43 43 HIS H H 1 9.394 0.007 . 1 . . . . 42 . . . 6131 1 266 . 1 1 43 43 HIS HA H 1 4.806 0.003 . 1 . . . . 42 . . . 6131 1 267 . 1 1 43 43 HIS HB2 H 1 2.163 0.006 . 2 . . . . 42 . . . 6131 1 268 . 1 1 44 44 LEU H H 1 7.912 0.004 . 1 . . . . 43 . . . 6131 1 269 . 1 1 44 44 LEU HA H 1 2.975 0.004 . 1 . . . . 43 . . . 6131 1 270 . 1 1 44 44 LEU HB2 H 1 2.629 0.009 . 2 . . . . 43 . . . 6131 1 271 . 1 1 44 44 LEU HG H 1 0.762 0.010 . 1 . . . . 43 . . . 6131 1 272 . 1 1 44 44 LEU HD11 H 1 1.190 0.003 . 1 . . . . 43 . . . 6131 1 273 . 1 1 44 44 LEU HD12 H 1 1.190 0.003 . 1 . . . . 43 . . . 6131 1 274 . 1 1 44 44 LEU HD13 H 1 1.190 0.003 . 1 . . . . 43 . . . 6131 1 275 . 1 1 45 45 ARG H H 1 8.318 0.007 . 1 . . . . 44 . . . 6131 1 276 . 1 1 45 45 ARG HA H 1 3.881 0.003 . 1 . . . . 44 . . . 6131 1 277 . 1 1 45 45 ARG HB2 H 1 1.982 0.010 . 1 . . . . 44 . . . 6131 1 278 . 1 1 45 45 ARG HB3 H 1 1.901 0.003 . 1 . . . . 44 . . . 6131 1 279 . 1 1 45 45 ARG HG2 H 1 1.713 0.006 . 2 . . . . 44 . . . 6131 1 280 . 1 1 45 45 ARG HD2 H 1 3.318 0.003 . 1 . . . . 44 . . . 6131 1 281 . 1 1 46 46 GLU H H 1 8.024 0.005 . 1 . . . . 45 . . . 6131 1 282 . 1 1 46 46 GLU HA H 1 3.932 0.003 . 1 . . . . 45 . . . 6131 1 283 . 1 1 46 46 GLU HB2 H 1 1.864 0.004 . 1 . . . . 45 . . . 6131 1 284 . 1 1 46 46 GLU HB3 H 1 1.960 0.006 . 1 . . . . 45 . . . 6131 1 285 . 1 1 46 46 GLU HG2 H 1 2.210 0.000 . 1 . . . . 45 . . . 6131 1 286 . 1 1 46 46 GLU HG3 H 1 2.295 0.004 . 1 . . . . 45 . . . 6131 1 287 . 1 1 47 47 GLN H H 1 6.684 0.005 . 1 . . . . 46 . . . 6131 1 288 . 1 1 47 47 GLN HA H 1 4.080 0.004 . 1 . . . . 46 . . . 6131 1 289 . 1 1 47 47 GLN HB2 H 1 1.352 0.005 . 1 . . . . 46 . . . 6131 1 290 . 1 1 47 47 GLN HB3 H 1 0.783 0.003 . 1 . . . . 46 . . . 6131 1 291 . 1 1 47 47 GLN HG2 H 1 1.941 0.006 . 1 . . . . 46 . . . 6131 1 292 . 1 1 47 47 GLN HG3 H 1 1.696 0.004 . 1 . . . . 46 . . . 6131 1 293 . 1 1 48 48 ALA H H 1 6.771 0.003 . 1 . . . . 47 . . . 6131 1 294 . 1 1 48 48 ALA HA H 1 3.672 0.007 . 1 . . . . 47 . . . 6131 1 295 . 1 1 48 48 ALA HB1 H 1 1.408 0.009 . 1 . . . . 47 . . . 6131 1 296 . 1 1 48 48 ALA HB2 H 1 1.408 0.009 . 1 . . . . 47 . . . 6131 1 297 . 1 1 48 48 ALA HB3 H 1 1.408 0.009 . 1 . . . . 47 . . . 6131 1 298 . 1 1 49 49 GLY H H 1 9.305 0.006 . 1 . . . . 48 . . . 6131 1 299 . 1 1 49 49 GLY HA2 H 1 3.476 0.008 . 1 . . . . 48 . . . 6131 1 300 . 1 1 49 49 GLY HA3 H 1 3.944 0.009 . 1 . . . . 48 . . . 6131 1 301 . 1 1 50 50 GLY H H 1 7.366 0.004 . 1 . . . . 49 . . . 6131 1 302 . 1 1 50 50 GLY HA2 H 1 3.476 0.007 . 1 . . . . 49 . . . 6131 1 303 . 1 1 50 50 GLY HA3 H 1 4.160 0.009 . 1 . . . . 49 . . . 6131 1 304 . 1 1 51 51 ASP H H 1 8.212 0.003 . 1 . . . . 50 . . . 6131 1 305 . 1 1 51 51 ASP HA H 1 4.350 0.007 . 1 . . . . 50 . . . 6131 1 306 . 1 1 51 51 ASP HB2 H 1 2.155 0.000 . 1 . . . . 50 . . . 6131 1 307 . 1 1 51 51 ASP HB3 H 1 2.683 0.004 . 1 . . . . 50 . . . 6131 1 308 . 1 1 52 52 ALA H H 1 8.145 0.007 . 1 . . . . 51 . . . 6131 1 309 . 1 1 52 52 ALA HA H 1 4.378 0.007 . 1 . . . . 51 . . . 6131 1 310 . 1 1 52 52 ALA HB1 H 1 0.048 0.003 . 1 . . . . 51 . . . 6131 1 311 . 1 1 52 52 ALA HB2 H 1 0.048 0.003 . 1 . . . . 51 . . . 6131 1 312 . 1 1 52 52 ALA HB3 H 1 0.048 0.003 . 1 . . . . 51 . . . 6131 1 313 . 1 1 53 53 THR H H 1 8.028 0.003 . 1 . . . . 52 . . . 6131 1 314 . 1 1 53 53 THR HA H 1 2.893 0.006 . 1 . . . . 52 . . . 6131 1 315 . 1 1 53 53 THR HB H 1 3.785 0.005 . 1 . . . . 52 . . . 6131 1 316 . 1 1 53 53 THR HG21 H 1 0.387 0.002 . 1 . . . . 52 . . . 6131 1 317 . 1 1 53 53 THR HG22 H 1 0.387 0.002 . 1 . . . . 52 . . . 6131 1 318 . 1 1 53 53 THR HG23 H 1 0.387 0.002 . 1 . . . . 52 . . . 6131 1 319 . 1 1 54 54 GLU H H 1 8.460 0.003 . 1 . . . . 53 . . . 6131 1 320 . 1 1 54 54 GLU HA H 1 3.936 0.005 . 1 . . . . 53 . . . 6131 1 321 . 1 1 54 54 GLU HB2 H 1 1.870 0.004 . 1 . . . . 53 . . . 6131 1 322 . 1 1 54 54 GLU HB3 H 1 2.232 0.004 . 1 . . . . 53 . . . 6131 1 323 . 1 1 54 54 GLU HG2 H 1 2.160 0.002 . 1 . . . . 53 . . . 6131 1 324 . 1 1 55 55 ASN H H 1 7.678 0.003 . 1 . . . . 54 . . . 6131 1 325 . 1 1 55 55 ASN HA H 1 4.264 0.003 . 1 . . . . 54 . . . 6131 1 326 . 1 1 55 55 ASN HB2 H 1 2.162 0.006 . 1 . . . . 54 . . . 6131 1 327 . 1 1 55 55 ASN HB3 H 1 1.711 0.006 . 1 . . . . 54 . . . 6131 1 328 . 1 1 56 56 PHE H H 1 7.977 0.005 . 1 . . . . 55 . . . 6131 1 329 . 1 1 56 56 PHE HB2 H 1 7.979 0.000 . 1 . . . . 55 . . . 6131 1 330 . 1 1 56 56 PHE HD1 H 1 7.038 0.003 . 1 . . . . 55 . . . 6131 1 331 . 1 1 56 56 PHE HE1 H 1 6.793 0.004 . 1 . . . . 55 . . . 6131 1 332 . 1 1 56 56 PHE HZ H 1 7.274 0.000 . 1 . . . . 55 . . . 6131 1 333 . 1 1 57 57 GLU H H 1 8.730 0.007 . 1 . . . . 56 . . . 6131 1 334 . 1 1 57 57 GLU HA H 1 5.628 0.005 . 1 . . . . 56 . . . 6131 1 335 . 1 1 57 57 GLU HB2 H 1 2.653 0.003 . 1 . . . . 56 . . . 6131 1 336 . 1 1 58 58 ASP H H 1 8.935 0.007 . 1 . . . . 57 . . . 6131 1 337 . 1 1 58 58 ASP HA H 1 4.810 0.005 . 1 . . . . 57 . . . 6131 1 338 . 1 1 58 58 ASP HB2 H 1 2.837 0.009 . 1 . . . . 57 . . . 6131 1 339 . 1 1 58 58 ASP HB3 H 1 2.952 0.009 . 1 . . . . 57 . . . 6131 1 340 . 1 1 59 59 VAL H H 1 8.024 0.006 . 1 . . . . 58 . . . 6131 1 341 . 1 1 59 59 VAL HA H 1 4.329 0.002 . 1 . . . . 58 . . . 6131 1 342 . 1 1 60 60 GLY H H 1 9.128 0.004 . 1 . . . . 59 . . . 6131 1 343 . 1 1 60 60 GLY HA2 H 1 5.277 0.003 . 1 . . . . 59 . . . 6131 1 344 . 1 1 60 60 GLY HA3 H 1 4.977 0.002 . 1 . . . . 59 . . . 6131 1 345 . 1 1 61 61 HIS H H 1 11.652 0.003 . 1 . . . . 60 . . . 6131 1 346 . 1 1 61 61 HIS HA H 1 7.437 0.000 . 1 . . . . 60 . . . 6131 1 347 . 1 1 61 61 HIS HB3 H 1 9.746 0.000 . 1 . . . . 60 . . . 6131 1 348 . 1 1 62 62 SER H H 1 11.931 0.003 . 1 . . . . 61 . . . 6131 1 349 . 1 1 62 62 SER HA H 1 5.023 0.000 . 1 . . . . 61 . . . 6131 1 350 . 1 1 62 62 SER HB2 H 1 4.585 0.005 . 1 . . . . 61 . . . 6131 1 351 . 1 1 62 62 SER HB3 H 1 4.260 0.006 . 1 . . . . 61 . . . 6131 1 352 . 1 1 63 63 THR H H 1 9.290 0.002 . 1 . . . . 62 . . . 6131 1 353 . 1 1 63 63 THR HA H 1 4.494 0.002 . 1 . . . . 62 . . . 6131 1 354 . 1 1 63 63 THR HB H 1 1.559 0.005 . 1 . . . . 62 . . . 6131 1 355 . 1 1 64 64 ASP H H 1 8.224 0.005 . 1 . . . . 63 . . . 6131 1 356 . 1 1 64 64 ASP HA H 1 4.436 0.008 . 1 . . . . 63 . . . 6131 1 357 . 1 1 64 64 ASP HB2 H 1 2.567 0.011 . 1 . . . . 63 . . . 6131 1 358 . 1 1 64 64 ASP HB3 H 1 2.490 0.002 . 1 . . . . 63 . . . 6131 1 359 . 1 1 65 65 ALA H H 1 8.932 0.004 . 1 . . . . 64 . . . 6131 1 360 . 1 1 65 65 ALA HA H 1 3.995 0.004 . 1 . . . . 64 . . . 6131 1 361 . 1 1 65 65 ALA HB1 H 1 2.458 0.004 . 1 . . . . 64 . . . 6131 1 362 . 1 1 65 65 ALA HB2 H 1 2.458 0.004 . 1 . . . . 64 . . . 6131 1 363 . 1 1 65 65 ALA HB3 H 1 2.458 0.004 . 1 . . . . 64 . . . 6131 1 364 . 1 1 66 66 ARG H H 1 9.297 0.004 . 1 . . . . 65 . . . 6131 1 365 . 1 1 66 66 ARG HA H 1 4.375 0.006 . 1 . . . . 65 . . . 6131 1 366 . 1 1 66 66 ARG HB2 H 1 2.584 0.009 . 1 . . . . 65 . . . 6131 1 367 . 1 1 66 66 ARG HB3 H 1 2.667 0.009 . 1 . . . . 65 . . . 6131 1 368 . 1 1 66 66 ARG HD2 H 1 3.249 0.011 . 1 . . . . 65 . . . 6131 1 369 . 1 1 66 66 ARG HG2 H 1 3.927 0.002 . 1 . . . . 65 . . . 6131 1 370 . 1 1 66 66 ARG HG3 H 1 2.927 0.023 . 1 . . . . 65 . . . 6131 1 371 . 1 1 66 66 ARG HD3 H 1 4.184 0.005 . 1 . . . . 65 . . . 6131 1 372 . 1 1 67 67 GLU H H 1 9.026 0.005 . 1 . . . . 66 . . . 6131 1 373 . 1 1 67 67 GLU HA H 1 4.185 0.007 . 1 . . . . 66 . . . 6131 1 374 . 1 1 67 67 GLU HB2 H 1 2.225 0.005 . 1 . . . . 66 . . . 6131 1 375 . 1 1 67 67 GLU HB3 H 1 2.114 0.006 . 1 . . . . 66 . . . 6131 1 376 . 1 1 67 67 GLU HG2 H 1 2.525 0.007 . 1 . . . . 66 . . . 6131 1 377 . 1 1 67 67 GLU HG3 H 1 2.384 0.009 . 1 . . . . 66 . . . 6131 1 378 . 1 1 68 68 LEU H H 1 8.330 0.007 . 1 . . . . 67 . . . 6131 1 379 . 1 1 68 68 LEU HA H 1 4.167 0.009 . 1 . . . . 67 . . . 6131 1 380 . 1 1 68 68 LEU HB2 H 1 1.710 0.005 . 1 . . . . 67 . . . 6131 1 381 . 1 1 68 68 LEU HB3 H 1 2.059 0.006 . 1 . . . . 67 . . . 6131 1 382 . 1 1 68 68 LEU HG H 1 1.352 0.003 . 1 . . . . 67 . . . 6131 1 383 . 1 1 68 68 LEU HD11 H 1 0.928 0.004 . 1 . . . . 67 . . . 6131 1 384 . 1 1 68 68 LEU HD12 H 1 0.928 0.004 . 1 . . . . 67 . . . 6131 1 385 . 1 1 68 68 LEU HD13 H 1 0.928 0.004 . 1 . . . . 67 . . . 6131 1 386 . 1 1 68 68 LEU HD21 H 1 1.005 0.006 . 1 . . . . 67 . . . 6131 1 387 . 1 1 68 68 LEU HD22 H 1 1.005 0.006 . 1 . . . . 67 . . . 6131 1 388 . 1 1 68 68 LEU HD23 H 1 1.005 0.006 . 1 . . . . 67 . . . 6131 1 389 . 1 1 69 69 SER H H 1 8.445 0.005 . 1 . . . . 68 . . . 6131 1 390 . 1 1 69 69 SER HA H 1 3.868 0.008 . 1 . . . . 68 . . . 6131 1 391 . 1 1 69 69 SER HB2 H 1 3.516 0.005 . 1 . . . . 68 . . . 6131 1 392 . 1 1 70 70 LYS H H 1 7.092 0.006 . 1 . . . . 69 . . . 6131 1 393 . 1 1 70 70 LYS HA H 1 4.046 0.008 . 1 . . . . 69 . . . 6131 1 394 . 1 1 70 70 LYS HB2 H 1 1.859 0.005 . 2 . . . . 69 . . . 6131 1 395 . 1 1 70 70 LYS HG2 H 1 1.551 0.009 . 1 . . . . 69 . . . 6131 1 396 . 1 1 70 70 LYS HG3 H 1 1.702 0.002 . 1 . . . . 69 . . . 6131 1 397 . 1 1 71 71 THR H H 1 7.508 0.003 . 1 . . . . 70 . . . 6131 1 398 . 1 1 71 71 THR HA H 1 3.934 0.009 . 1 . . . . 70 . . . 6131 1 399 . 1 1 71 71 THR HB H 1 3.681 0.007 . 1 . . . . 70 . . . 6131 1 400 . 1 1 71 71 THR HG21 H 1 1.008 0.001 . 1 . . . . 70 . . . 6131 1 401 . 1 1 71 71 THR HG22 H 1 1.008 0.001 . 1 . . . . 70 . . . 6131 1 402 . 1 1 71 71 THR HG23 H 1 1.008 0.001 . 1 . . . . 70 . . . 6131 1 403 . 1 1 72 72 PHE H H 1 7.199 0.006 . 1 . . . . 71 . . . 6131 1 404 . 1 1 72 72 PHE HA H 1 4.725 0.005 . 1 . . . . 71 . . . 6131 1 405 . 1 1 72 72 PHE HB2 H 1 3.607 0.007 . 1 . . . . 71 . . . 6131 1 406 . 1 1 72 72 PHE HD1 H 1 6.816 0.006 . 1 . . . . 71 . . . 6131 1 407 . 1 1 72 72 PHE HE1 H 1 6.563 0.005 . 1 . . . . 71 . . . 6131 1 408 . 1 1 72 72 PHE HZ H 1 6.958 0.004 . 1 . . . . 71 . . . 6131 1 409 . 1 1 73 73 ILE H H 1 6.717 0.005 . 1 . . . . 72 . . . 6131 1 410 . 1 1 73 73 ILE HA H 1 3.362 0.006 . 1 . . . . 72 . . . 6131 1 411 . 1 1 73 73 ILE HB H 1 1.346 0.005 . 1 . . . . 72 . . . 6131 1 412 . 1 1 73 73 ILE HG21 H 1 0.651 0.008 . 1 . . . . 72 . . . 6131 1 413 . 1 1 73 73 ILE HG22 H 1 0.651 0.008 . 1 . . . . 72 . . . 6131 1 414 . 1 1 73 73 ILE HG23 H 1 0.651 0.008 . 1 . . . . 72 . . . 6131 1 415 . 1 1 73 73 ILE HG12 H 1 1.216 0.005 . 1 . . . . 72 . . . 6131 1 416 . 1 1 73 73 ILE HG13 H 1 0.743 0.008 . 1 . . . . 72 . . . 6131 1 417 . 1 1 73 73 ILE HD11 H 1 -0.033 0.003 . 1 . . . . 72 . . . 6131 1 418 . 1 1 73 73 ILE HD12 H 1 -0.033 0.003 . 1 . . . . 72 . . . 6131 1 419 . 1 1 73 73 ILE HD13 H 1 -0.033 0.003 . 1 . . . . 72 . . . 6131 1 420 . 1 1 74 74 ILE H H 1 8.582 0.004 . 1 . . . . 73 . . . 6131 1 421 . 1 1 74 74 ILE HA H 1 4.473 0.007 . 1 . . . . 73 . . . 6131 1 422 . 1 1 74 74 ILE HB H 1 1.697 0.009 . 1 . . . . 73 . . . 6131 1 423 . 1 1 74 74 ILE HG21 H 1 0.630 0.013 . 1 . . . . 73 . . . 6131 1 424 . 1 1 74 74 ILE HG22 H 1 0.630 0.013 . 1 . . . . 73 . . . 6131 1 425 . 1 1 74 74 ILE HG23 H 1 0.630 0.013 . 1 . . . . 73 . . . 6131 1 426 . 1 1 74 74 ILE HG12 H 1 -0.181 0.005 . 1 . . . . 73 . . . 6131 1 427 . 1 1 74 74 ILE HG13 H 1 0.077 0.005 . 1 . . . . 73 . . . 6131 1 428 . 1 1 74 74 ILE HD11 H 1 -1.259 0.003 . 1 . . . . 73 . . . 6131 1 429 . 1 1 74 74 ILE HD12 H 1 -1.259 0.003 . 1 . . . . 73 . . . 6131 1 430 . 1 1 74 74 ILE HD13 H 1 -1.259 0.003 . 1 . . . . 73 . . . 6131 1 431 . 1 1 75 75 GLY H H 1 7.259 0.004 . 1 . . . . 74 . . . 6131 1 432 . 1 1 75 75 GLY HA2 H 1 4.331 0.006 . 1 . . . . 74 . . . 6131 1 433 . 1 1 75 75 GLY HA3 H 1 3.991 0.007 . 1 . . . . 74 . . . 6131 1 434 . 1 1 76 76 GLU H H 1 8.961 0.009 . 1 . . . . 75 . . . 6131 1 435 . 1 1 76 76 GLU HA H 1 5.139 0.007 . 1 . . . . 75 . . . 6131 1 436 . 1 1 76 76 GLU HB2 H 1 2.064 0.007 . 1 . . . . 75 . . . 6131 1 437 . 1 1 76 76 GLU HB3 H 1 1.603 0.009 . 1 . . . . 75 . . . 6131 1 438 . 1 1 76 76 GLU HG2 H 1 2.213 0.005 . 1 . . . . 75 . . . 6131 1 439 . 1 1 77 77 LEU HA H 1 4.540 0.007 . 1 . . . . 76 . . . 6131 1 440 . 1 1 77 77 LEU H H 1 8.858 0.004 . 1 . . . . 76 . . . 6131 1 441 . 1 1 77 77 LEU HB2 H 1 1.700 0.007 . 2 . . . . 76 . . . 6131 1 442 . 1 1 77 77 LEU HG H 1 1.803 0.003 . 1 . . . . 76 . . . 6131 1 443 . 1 1 77 77 LEU HD11 H 1 1.007 0.002 . 1 . . . . 76 . . . 6131 1 444 . 1 1 77 77 LEU HD12 H 1 1.007 0.002 . 1 . . . . 76 . . . 6131 1 445 . 1 1 77 77 LEU HD13 H 1 1.007 0.002 . 1 . . . . 76 . . . 6131 1 446 . 1 1 77 77 LEU HD21 H 1 0.928 0.003 . 1 . . . . 76 . . . 6131 1 447 . 1 1 77 77 LEU HD22 H 1 0.928 0.003 . 1 . . . . 76 . . . 6131 1 448 . 1 1 77 77 LEU HD23 H 1 0.928 0.003 . 1 . . . . 76 . . . 6131 1 449 . 1 1 78 78 HIS H H 1 9.017 0.005 . 1 . . . . 77 . . . 6131 1 450 . 1 1 78 78 HIS HA H 1 3.674 0.005 . 1 . . . . 77 . . . 6131 1 451 . 1 1 78 78 HIS HB2 H 1 2.534 0.010 . 1 . . . . 77 . . . 6131 1 452 . 1 1 78 78 HIS HB3 H 1 2.826 0.004 . 1 . . . . 77 . . . 6131 1 453 . 1 1 78 78 HIS HD2 H 1 6.902 0.003 . 1 . . . . 77 . . . 6131 1 454 . 1 1 78 78 HIS HE1 H 1 7.474 0.002 . 1 . . . . 77 . . . 6131 1 455 . 1 1 79 79 PRO HA H 1 3.552 0.003 . 1 . . . . 78 . . . 6131 1 456 . 1 1 79 79 PRO HB2 H 1 2.050 0.003 . 1 . . . . 78 . . . 6131 1 457 . 1 1 79 79 PRO HB3 H 1 1.626 0.003 . 1 . . . . 78 . . . 6131 1 458 . 1 1 79 79 PRO HG2 H 1 1.392 0.005 . 1 . . . . 78 . . . 6131 1 459 . 1 1 80 80 ASP H H 1 11.126 0.002 . 1 . . . . 79 . . . 6131 1 460 . 1 1 80 80 ASP HA H 1 4.374 0.007 . 1 . . . . 79 . . . 6131 1 461 . 1 1 80 80 ASP HB2 H 1 2.556 0.006 . 1 . . . . 79 . . . 6131 1 462 . 1 1 80 80 ASP HB3 H 1 2.656 0.008 . 1 . . . . 79 . . . 6131 1 stop_ save_