data_25874 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25874 _Entry.Title ; A key amino acid in the control of different functional behavior within the triheme cytochrome family from Geobacter sulfurreducens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-11-02 _Entry.Accession_date 2015-11-02 _Entry.Last_release_date 2016-09-15 _Entry.Original_release_date 2016-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Joana Dantas . M. . . 25874 2 Telma Simoes . . . . 25874 3 Marta Bruix . . . . 25874 4 Carlos Salgueiro . A. . . 25874 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25874 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Electron transfer' . 25874 Geobacter . 25874 Redox-Bohr . 25874 'Site-directed mutagenesis' . 25874 'Triheme cytochrome' . 25874 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25874 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 73 25874 '1H chemical shifts' 511 25874 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 . . 2016-10-19 2015-10-30 update BMRB 'update entry citation' 25874 1 . . 2016-09-15 2015-10-30 original author 'original release' 25874 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LDO . 25874 PDB 2N91 'BMRB Entry Tracking System' 25874 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25874 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27603556 _Citation.Full_citation . _Citation.Title ; Unveil the Structural Basis that Regulates the Energy Transduction Properties within a Family of Triheme Cytochromes from Geobacter sulfurreducens ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. B' _Citation.Journal_name_full . _Citation.Journal_volume 120 _Citation.Journal_issue 39 _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 10221 _Citation.Page_last 10233 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Joana Dantas . M. . . 25874 1 2 Telma Simoes . . . . 25874 1 3 Leonor Morgado . M. . . 25874 1 4 Clara Caciones . M. . . 25874 1 5 Ana Fernandes . P. . . 25874 1 6 Marta Silva . A. . . 25874 1 7 Marta Bruix . . . . 25874 1 8 'P. Raj' Pokkuluri . . . . 25874 1 9 Carlos Salgueiro . A. . . 25874 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25874 _Assembly.ID 1 _Assembly.Name 'L6F polypeptide' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 25874 1 2 'PROTOPORPHYRIN IX CONTAINING FE_1' 2 $entity_HEM B . yes native no no . . . 25874 1 3 'PROTOPORPHYRIN IX CONTAINING FE_2' 2 $entity_HEM C . yes native no no . . . 25874 1 4 'PROTOPORPHYRIN IX CONTAINING FE_3' 2 $entity_HEM D . yes native no no . . . 25874 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 coordinate single . 1 . 1 HIS 17 17 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 25874 1 2 coordinate single . 1 . 1 HIS 31 31 NE2 . 2 . 2 HEM 1 1 FE . . . . . . . . . . 25874 1 3 coordinate single . 1 . 1 HIS 20 20 NE2 . 3 . 2 HEM 1 1 FE . . . . . . . . . . 25874 1 4 coordinate single . 1 . 1 HIS 55 55 NE2 . 3 . 2 HEM 1 1 FE . . . . . . . . . . 25874 1 5 coordinate single . 1 . 1 HIS 47 47 NE2 . 4 . 2 HEM 1 1 FE . . . . . . . . . . 25874 1 6 coordinate single . 1 . 1 HIS 69 69 NE2 . 4 . 2 HEM 1 1 FE . . . . . . . . . . 25874 1 7 thioether single . 1 . 1 CYS 27 27 SG . 2 . 2 HEM 1 1 CAB . . . . . . . . . . 25874 1 8 thioether single . 1 . 1 CYS 30 30 SG . 2 . 2 HEM 1 1 CAC . . . . . . . . . . 25874 1 9 thioether single . 1 . 1 CYS 51 51 SG . 3 . 2 HEM 1 1 CAB . . . . . . . . . . 25874 1 10 thioether single . 1 . 1 CYS 54 54 SG . 3 . 2 HEM 1 1 CAC . . . . . . . . . . 25874 1 11 thioether single . 1 . 1 CYS 65 65 SG . 4 . 2 HEM 1 1 CAB . . . . . . . . . . 25874 1 12 thioether single . 1 . 1 CYS 68 68 SG . 4 . 2 HEM 1 1 CAC . . . . . . . . . . 25874 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25874 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ADDIVFKAKNGDVKFPHKAH QKAVPDCKKCHEKGPGKIEG FGKEMAHGKGCKGCHEEMKK GPTKCGECHKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7782.213 _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 . ALA . 25874 1 2 . ASP . 25874 1 3 . ASP . 25874 1 4 . ILE . 25874 1 5 . VAL . 25874 1 6 . PHE . 25874 1 7 . LYS . 25874 1 8 . ALA . 25874 1 9 . LYS . 25874 1 10 . ASN . 25874 1 11 . GLY . 25874 1 12 . ASP . 25874 1 13 . VAL . 25874 1 14 . LYS . 25874 1 15 . PHE . 25874 1 16 . PRO . 25874 1 17 . HIS . 25874 1 18 . LYS . 25874 1 19 . ALA . 25874 1 20 . HIS . 25874 1 21 . GLN . 25874 1 22 . LYS . 25874 1 23 . ALA . 25874 1 24 . VAL . 25874 1 25 . PRO . 25874 1 26 . ASP . 25874 1 27 . CYS . 25874 1 28 . LYS . 25874 1 29 . LYS . 25874 1 30 . CYS . 25874 1 31 . HIS . 25874 1 32 . GLU . 25874 1 33 . LYS . 25874 1 34 . GLY . 25874 1 35 . PRO . 25874 1 36 . GLY . 25874 1 37 . LYS . 25874 1 38 . ILE . 25874 1 39 . GLU . 25874 1 40 . GLY . 25874 1 41 . PHE . 25874 1 42 . GLY . 25874 1 43 . LYS . 25874 1 44 . GLU . 25874 1 45 . MET . 25874 1 46 . ALA . 25874 1 47 . HIS . 25874 1 48 . GLY . 25874 1 49 . LYS . 25874 1 50 . GLY . 25874 1 51 . CYS . 25874 1 52 . LYS . 25874 1 53 . GLY . 25874 1 54 . CYS . 25874 1 55 . HIS . 25874 1 56 . GLU . 25874 1 57 . GLU . 25874 1 58 . MET . 25874 1 59 . LYS . 25874 1 60 . LYS . 25874 1 61 . GLY . 25874 1 62 . PRO . 25874 1 63 . THR . 25874 1 64 . LYS . 25874 1 65 . CYS . 25874 1 66 . GLY . 25874 1 67 . GLU . 25874 1 68 . CYS . 25874 1 69 . HIS . 25874 1 70 . LYS . 25874 1 71 . LYS . 25874 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 25874 1 . ASP 2 2 25874 1 . ASP 3 3 25874 1 . ILE 4 4 25874 1 . VAL 5 5 25874 1 . PHE 6 6 25874 1 . LYS 7 7 25874 1 . ALA 8 8 25874 1 . LYS 9 9 25874 1 . ASN 10 10 25874 1 . GLY 11 11 25874 1 . ASP 12 12 25874 1 . VAL 13 13 25874 1 . LYS 14 14 25874 1 . PHE 15 15 25874 1 . PRO 16 16 25874 1 . HIS 17 17 25874 1 . LYS 18 18 25874 1 . ALA 19 19 25874 1 . HIS 20 20 25874 1 . GLN 21 21 25874 1 . LYS 22 22 25874 1 . ALA 23 23 25874 1 . VAL 24 24 25874 1 . PRO 25 25 25874 1 . ASP 26 26 25874 1 . CYS 27 27 25874 1 . LYS 28 28 25874 1 . LYS 29 29 25874 1 . CYS 30 30 25874 1 . HIS 31 31 25874 1 . GLU 32 32 25874 1 . LYS 33 33 25874 1 . GLY 34 34 25874 1 . PRO 35 35 25874 1 . GLY 36 36 25874 1 . LYS 37 37 25874 1 . ILE 38 38 25874 1 . GLU 39 39 25874 1 . GLY 40 40 25874 1 . PHE 41 41 25874 1 . GLY 42 42 25874 1 . LYS 43 43 25874 1 . GLU 44 44 25874 1 . MET 45 45 25874 1 . ALA 46 46 25874 1 . HIS 47 47 25874 1 . GLY 48 48 25874 1 . LYS 49 49 25874 1 . GLY 50 50 25874 1 . CYS 51 51 25874 1 . LYS 52 52 25874 1 . GLY 53 53 25874 1 . CYS 54 54 25874 1 . HIS 55 55 25874 1 . GLU 56 56 25874 1 . GLU 57 57 25874 1 . MET 58 58 25874 1 . LYS 59 59 25874 1 . LYS 60 60 25874 1 . GLY 61 61 25874 1 . PRO 62 62 25874 1 . THR 63 63 25874 1 . LYS 64 64 25874 1 . CYS 65 65 25874 1 . GLY 66 66 25874 1 . GLU 67 67 25874 1 . CYS 68 68 25874 1 . HIS 69 69 25874 1 . LYS 70 70 25874 1 . LYS 71 71 25874 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 25874 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name entity_HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 25874 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 25874 2 HEM 'Three letter code' 25874 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 HEM $chem_comp_HEM 25874 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 25874 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 35554 organism . 'Geobacter sulfurreducens' 'Geobacter sulfurreducens' . . Bacteria . Geobacter sulfurreducens . . . . . . . . . . . . . 25874 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 25874 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pCK32 . . . 25874 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 25874 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25874 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 25874 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 25874 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 25874 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 25874 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 25874 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 25874 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 25874 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 25874 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 25874 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 25874 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 25874 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 25874 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 25874 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 25874 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 25874 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 25874 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 25874 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 25874 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 25874 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 25874 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 25874 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 25874 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 25874 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 25874 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 25874 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 25874 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 25874 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 25874 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 25874 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 25874 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 25874 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 25874 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 25874 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 25874 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 25874 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 25874 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 25874 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 25874 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 25874 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 25874 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 25874 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 25874 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 25874 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 25874 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 25874 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 25874 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 25874 HEM NB NB NB NB . N . . N 0 . . . 1 yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 25874 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 25874 HEM ND ND ND ND . N . . N 0 . . . 1 yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 25874 HEM FE FE FE FE . FE . . S 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 25874 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 25874 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 25874 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 25874 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 25874 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 25874 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 25874 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 25874 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 25874 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 25874 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 25874 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 25874 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 25874 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 25874 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 25874 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 25874 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 25874 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 25874 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 25874 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 25874 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 25874 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 25874 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 25874 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 25874 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 25874 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 25874 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 25874 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 25874 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 25874 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 25874 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 25874 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 25874 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 25874 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 . 25874 HEM 2 . DOUB CHA C4D yes N 2 . 25874 HEM 3 . SING CHA HHA no N 3 . 25874 HEM 4 . SING CHB C4A yes N 4 . 25874 HEM 5 . DOUB CHB C1B yes N 5 . 25874 HEM 6 . SING CHB HHB no N 6 . 25874 HEM 7 . SING CHC C4B yes N 7 . 25874 HEM 8 . DOUB CHC C1C yes N 8 . 25874 HEM 9 . SING CHC HHC no N 9 . 25874 HEM 10 . DOUB CHD C4C yes N 10 . 25874 HEM 11 . SING CHD C1D yes N 11 . 25874 HEM 12 . SING CHD HHD no N 12 . 25874 HEM 13 . DOUB C1A C2A yes N 13 . 25874 HEM 14 . SING C1A NA yes N 14 . 25874 HEM 15 . SING C2A C3A yes N 15 . 25874 HEM 16 . SING C2A CAA no N 16 . 25874 HEM 17 . DOUB C3A C4A yes N 17 . 25874 HEM 18 . SING C3A CMA no N 18 . 25874 HEM 19 . SING C4A NA yes N 19 . 25874 HEM 20 . SING CMA HMA no N 20 . 25874 HEM 21 . SING CMA HMAA no N 21 . 25874 HEM 22 . SING CMA HMAB no N 22 . 25874 HEM 23 . SING CAA CBA no N 23 . 25874 HEM 24 . SING CAA HAA no N 24 . 25874 HEM 25 . SING CAA HAAA no N 25 . 25874 HEM 26 . SING CBA CGA no N 26 . 25874 HEM 27 . SING CBA HBA no N 27 . 25874 HEM 28 . SING CBA HBAA no N 28 . 25874 HEM 29 . DOUB CGA O1A no N 29 . 25874 HEM 30 . SING CGA O2A no N 30 . 25874 HEM 31 . SING C1B C2B no N 31 . 25874 HEM 32 . SING C1B NB yes N 32 . 25874 HEM 33 . DOUB C2B C3B yes N 33 . 25874 HEM 34 . SING C2B CMB yes N 34 . 25874 HEM 35 . SING C3B C4B no N 35 . 25874 HEM 36 . SING C3B CAB yes N 36 . 25874 HEM 37 . DOUB C4B NB no N 37 . 25874 HEM 38 . SING CMB HMB yes N 38 . 25874 HEM 39 . SING CMB HMBA no N 39 . 25874 HEM 40 . SING CMB HMBB no N 40 . 25874 HEM 41 . DOUB CAB CBB no N 41 . 25874 HEM 42 . SING CAB HAB no N 42 . 25874 HEM 43 . SING CBB HBB no N 43 . 25874 HEM 44 . SING CBB HBBA no N 44 . 25874 HEM 45 . SING C1C C2C no N 45 . 25874 HEM 46 . SING C1C NC yes N 46 . 25874 HEM 47 . DOUB C2C C3C yes N 47 . 25874 HEM 48 . SING C2C CMC yes N 48 . 25874 HEM 49 . SING C3C C4C no N 49 . 25874 HEM 50 . SING C3C CAC yes N 50 . 25874 HEM 51 . SING C4C NC no N 51 . 25874 HEM 52 . SING CMC HMC yes N 52 . 25874 HEM 53 . SING CMC HMCA no N 53 . 25874 HEM 54 . SING CMC HMCB no N 54 . 25874 HEM 55 . DOUB CAC CBC no N 55 . 25874 HEM 56 . SING CAC HAC no N 56 . 25874 HEM 57 . SING CBC HBC no N 57 . 25874 HEM 58 . SING CBC HBCA no N 58 . 25874 HEM 59 . SING C1D C2D no N 59 . 25874 HEM 60 . DOUB C1D ND yes N 60 . 25874 HEM 61 . DOUB C2D C3D yes N 61 . 25874 HEM 62 . SING C2D CMD yes N 62 . 25874 HEM 63 . SING C3D C4D no N 63 . 25874 HEM 64 . SING C3D CAD yes N 64 . 25874 HEM 65 . SING C4D ND no N 65 . 25874 HEM 66 . SING CMD HMD yes N 66 . 25874 HEM 67 . SING CMD HMDA no N 67 . 25874 HEM 68 . SING CMD HMDB no N 68 . 25874 HEM 69 . SING CAD CBD no N 69 . 25874 HEM 70 . SING CAD HAD no N 70 . 25874 HEM 71 . SING CAD HADA no N 71 . 25874 HEM 72 . SING CBD CGD no N 72 . 25874 HEM 73 . SING CBD HBD no N 73 . 25874 HEM 74 . SING CBD HBDA no N 74 . 25874 HEM 75 . DOUB CGD O1D no N 75 . 25874 HEM 76 . SING CGD O2D no N 76 . 25874 HEM 77 . SING O2A H2A no N 77 . 25874 HEM 78 . SING O2D H2D no N 78 . 25874 HEM 79 . SING FE NA no N 79 . 25874 HEM 80 . SING FE NB no N 80 . 25874 HEM 81 . SING FE NC no N 81 . 25874 HEM 82 . SING FE ND no N 82 . 25874 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_L6F_unlabelled _Sample.Sf_category sample _Sample.Sf_framecode L6F_unlabelled _Sample.Entry_ID 25874 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'L6F polypeptide' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 25874 1 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . 2 $entity_HEM . . 3 . . mM . . . . 25874 1 3 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 25874 1 4 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 25874 1 stop_ save_ save_L6F_15Nlabelled _Sample.Sf_category sample _Sample.Sf_framecode L6F_15Nlabelled _Sample.Entry_ID 25874 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'L6F polypeptide' '[U-100% 15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 25874 2 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . 2 $entity_HEM . . 3 . . mM . . . . 25874 2 3 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 25874 2 4 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 25874 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_L6F_unlabelled _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_L6F_unlabelled _Sample_condition_list.Entry_ID 25874 _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 'ionic strength' 100 . mM 25874 1 pH 7.1 . pH 25874 1 pressure 1 . atm 25874 1 temperature 298 . K 25874 1 stop_ save_ save_sample_conditions_L6F_15Nlabelled _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_L6F_15Nlabelled _Sample_condition_list.Entry_ID 25874 _Sample_condition_list.ID 2 _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 'ionic strength' 45 . mM 25874 2 pH 7.1 . pH 25874 2 pressure 1 . atm 25874 2 temperature 298 . K 25874 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25874 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25874 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25874 1 processing 25874 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25874 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25874 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25874 2 stop_ save_ save_PARADYANA _Software.Sf_category software _Software.Sf_framecode PARADYANA _Software.Entry_ID 25874 _Software.ID 3 _Software.Name PARADYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Turner, D. L. Brennan, L. Chamberlin, S. G. Louro, R. O. Xavier, A. V.' . . 25874 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 25874 3 refinement 25874 3 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25874 _Software.ID 4 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 25874 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID superimposition 25874 4 'visual inspection' 25874 4 stop_ save_ save_CING _Software.Sf_category software _Software.Sf_framecode CING _Software.Entry_ID 25874 _Software.ID 5 _Software.Name CING _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' . . 25874 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID validation 25874 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25874 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25874 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 25874 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 25874 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $L6F_15Nlabelled isotropic . . 2 $sample_conditions_L6F_15Nlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25874 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $L6F_unlabelled isotropic . . 1 $sample_conditions_L6F_unlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25874 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $L6F_unlabelled isotropic . . 1 $sample_conditions_L6F_unlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25874 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $L6F_unlabelled isotropic . . 1 $sample_conditions_L6F_unlabelled . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25874 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25874 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.81 internal direct 1 . . . . . 25874 1 N 15 water protons . . . . ppm 4.81 internal indirect 0.101329118 . . . . . 25874 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25874 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_L6F_15Nlabelled _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25874 1 2 '2D 1H-1H TOCSY' . . . 25874 1 3 '2D 1H-1H COSY' . . . 25874 1 4 '2D 1H-1H NOESY' . . . 25874 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 3.675 0.002 . 1 . . . A 1 ALA HA . 25874 1 2 . 1 1 1 1 ALA HB1 H 1 1.171 0.000 . 1 . . . A 1 ALA HB1 . 25874 1 3 . 1 1 1 1 ALA HB2 H 1 1.171 0.000 . 1 . . . A 1 ALA HB2 . 25874 1 4 . 1 1 1 1 ALA HB3 H 1 1.171 0.000 . 1 . . . A 1 ALA HB3 . 25874 1 5 . 1 1 2 2 ASP HA H 1 4.768 0.001 . 1 . . . A 2 ASP HA . 25874 1 6 . 1 1 2 2 ASP HB2 H 1 2.152 0.002 . 2 . . . A 2 ASP HB2 . 25874 1 7 . 1 1 2 2 ASP HB3 H 1 3.668 0.003 . 2 . . . A 2 ASP HB3 . 25874 1 8 . 1 1 3 3 ASP H H 1 7.252 0.003 . 1 . . . A 3 ASP H . 25874 1 9 . 1 1 3 3 ASP HA H 1 4.570 0.003 . 1 . . . A 3 ASP HA . 25874 1 10 . 1 1 3 3 ASP HB3 H 1 1.989 0.000 . 2 . . . A 3 ASP HB3 . 25874 1 11 . 1 1 3 3 ASP N N 15 116.646 0.000 . 1 . . . A 3 ASP N . 25874 1 12 . 1 1 4 4 ILE H H 1 8.202 0.004 . 1 . . . A 4 ILE H . 25874 1 13 . 1 1 4 4 ILE HA H 1 3.774 0.003 . 1 . . . A 4 ILE HA . 25874 1 14 . 1 1 4 4 ILE HB H 1 1.208 0.003 . 1 . . . A 4 ILE HB . 25874 1 15 . 1 1 4 4 ILE HG12 H 1 0.458 0.003 . 1 . . . A 4 ILE HG12 . 25874 1 16 . 1 1 4 4 ILE HG21 H 1 0.333 0.002 . 1 . . . A 4 ILE QG2 . 25874 1 17 . 1 1 4 4 ILE HG22 H 1 0.333 0.002 . 1 . . . A 4 ILE QG2 . 25874 1 18 . 1 1 4 4 ILE HG23 H 1 0.333 0.002 . 1 . . . A 4 ILE HG23 . 25874 1 19 . 1 1 4 4 ILE HD11 H 1 -0.383 0.002 . 1 . . . A 4 ILE HD11 . 25874 1 20 . 1 1 4 4 ILE HD12 H 1 -0.383 0.002 . 1 . . . A 4 ILE QD1 . 25874 1 21 . 1 1 4 4 ILE HD13 H 1 -0.383 0.002 . 1 . . . A 4 ILE QD1 . 25874 1 22 . 1 1 4 4 ILE N N 15 122.597 0.000 . 1 . . . A 4 ILE N . 25874 1 23 . 1 1 5 5 VAL H H 1 8.390 0.002 . 1 . . . A 5 VAL H . 25874 1 24 . 1 1 5 5 VAL HB H 1 1.795 0.001 . 1 . . . A 5 VAL HB . 25874 1 25 . 1 1 5 5 VAL HG11 H 1 0.681 0.002 . 2 . . . A 5 VAL QG1 . 25874 1 26 . 1 1 5 5 VAL HG12 H 1 0.681 0.002 . 2 . . . A 5 VAL QG1 . 25874 1 27 . 1 1 5 5 VAL HG13 H 1 0.681 0.002 . 2 . . . A 5 VAL HG13 . 25874 1 28 . 1 1 5 5 VAL HG21 H 1 0.752 0.002 . 2 . . . A 5 VAL HG21 . 25874 1 29 . 1 1 5 5 VAL HG22 H 1 0.752 0.002 . 2 . . . A 5 VAL QG2 . 25874 1 30 . 1 1 5 5 VAL HG23 H 1 0.752 0.002 . 2 . . . A 5 VAL QG2 . 25874 1 31 . 1 1 5 5 VAL N N 15 127.035 0.000 . 1 . . . A 5 VAL N . 25874 1 32 . 1 1 6 6 PHE H H 1 9.545 0.002 . 1 . . . A 6 PHE H . 25874 1 33 . 1 1 6 6 PHE HA H 1 5.079 0.002 . 1 . . . A 6 PHE HA . 25874 1 34 . 1 1 6 6 PHE HB2 H 1 3.327 0.003 . 2 . . . A 6 PHE HB2 . 25874 1 35 . 1 1 6 6 PHE HB3 H 1 4.065 0.004 . 2 . . . A 6 PHE HB3 . 25874 1 36 . 1 1 6 6 PHE HD2 H 1 7.830 0.001 . 3 . . . A 6 PHE HD2 . 25874 1 37 . 1 1 6 6 PHE HE2 H 1 7.638 0.003 . 3 . . . A 6 PHE HE2 . 25874 1 38 . 1 1 6 6 PHE HZ H 1 7.463 0.001 . 1 . . . A 6 PHE HZ . 25874 1 39 . 1 1 6 6 PHE N N 15 129.504 0.000 . 1 . . . A 6 PHE N . 25874 1 40 . 1 1 7 7 LYS H H 1 8.850 0.003 . 1 . . . A 7 LYS H . 25874 1 41 . 1 1 7 7 LYS HA H 1 4.457 0.000 . 1 . . . A 7 LYS HA . 25874 1 42 . 1 1 7 7 LYS HB2 H 1 1.878 0.002 . 2 . . . A 7 LYS HB2 . 25874 1 43 . 1 1 7 7 LYS HB3 H 1 1.788 0.002 . 2 . . . A 7 LYS HB3 . 25874 1 44 . 1 1 7 7 LYS HG2 H 1 1.505 0.003 . 2 . . . A 7 LYS HG2 . 25874 1 45 . 1 1 7 7 LYS HG3 H 1 1.599 0.001 . 2 . . . A 7 LYS HG3 . 25874 1 46 . 1 1 7 7 LYS HD2 H 1 1.765 0.001 . 2 . . . A 7 LYS HD2 . 25874 1 47 . 1 1 7 7 LYS N N 15 125.467 0.000 . 1 . . . A 7 LYS N . 25874 1 48 . 1 1 8 8 ALA H H 1 8.255 0.005 . 1 . . . A 8 ALA H . 25874 1 49 . 1 1 8 8 ALA HA H 1 4.841 0.000 . 1 . . . A 8 ALA HA . 25874 1 50 . 1 1 8 8 ALA HB1 H 1 0.878 0.002 . 1 . . . A 8 ALA HB1 . 25874 1 51 . 1 1 8 8 ALA HB2 H 1 0.878 0.002 . 1 . . . A 8 ALA HB2 . 25874 1 52 . 1 1 8 8 ALA HB3 H 1 0.878 0.002 . 1 . . . A 8 ALA HB3 . 25874 1 53 . 1 1 8 8 ALA N N 15 124.878 0.000 . 1 . . . A 8 ALA N . 25874 1 54 . 1 1 9 9 LYS H H 1 10.288 0.001 . 1 . . . A 9 LYS H . 25874 1 55 . 1 1 9 9 LYS HA H 1 3.973 0.001 . 1 . . . A 9 LYS HA . 25874 1 56 . 1 1 9 9 LYS HB2 H 1 1.929 0.000 . 2 . . . A 9 LYS HB2 . 25874 1 57 . 1 1 9 9 LYS HB3 H 1 1.871 0.001 . 2 . . . A 9 LYS HB3 . 25874 1 58 . 1 1 9 9 LYS HG2 H 1 1.565 0.002 . 2 . . . A 9 LYS HG2 . 25874 1 59 . 1 1 9 9 LYS HD2 H 1 1.839 0.002 . 2 . . . A 9 LYS HD2 . 25874 1 60 . 1 1 9 9 LYS HE2 H 1 3.147 0.001 . 2 . . . A 9 LYS HE2 . 25874 1 61 . 1 1 9 9 LYS N N 15 125.448 0.000 . 1 . . . A 9 LYS N . 25874 1 62 . 1 1 10 10 ASN H H 1 8.773 0.003 . 1 . . . A 10 ASN H . 25874 1 63 . 1 1 10 10 ASN HA H 1 4.253 0.002 . 1 . . . A 10 ASN HA . 25874 1 64 . 1 1 10 10 ASN HB2 H 1 1.776 0.002 . 2 . . . A 10 ASN HB2 . 25874 1 65 . 1 1 10 10 ASN HB3 H 1 2.066 0.003 . 2 . . . A 10 ASN HB3 . 25874 1 66 . 1 1 10 10 ASN HD21 H 1 1.317 0.003 . 2 . . . A 10 ASN HD21 . 25874 1 67 . 1 1 10 10 ASN HD22 H 1 5.352 0.006 . 2 . . . A 10 ASN HD22 . 25874 1 68 . 1 1 10 10 ASN N N 15 113.783 0.000 . 1 . . . A 10 ASN N . 25874 1 69 . 1 1 10 10 ASN ND2 N 15 108.944 0.014 . 1 . . . A 10 ASN ND2 . 25874 1 70 . 1 1 11 11 GLY H H 1 6.968 0.003 . 1 . . . A 11 GLY H . 25874 1 71 . 1 1 11 11 GLY HA2 H 1 3.459 0.002 . 1 . . . A 11 GLY HA2 . 25874 1 72 . 1 1 11 11 GLY HA3 H 1 3.068 0.003 . 1 . . . A 11 GLY HA3 . 25874 1 73 . 1 1 11 11 GLY N N 15 110.396 0.000 . 1 . . . A 11 GLY N . 25874 1 74 . 1 1 12 12 ASP H H 1 7.962 0.003 . 1 . . . A 12 ASP H . 25874 1 75 . 1 1 12 12 ASP HA H 1 4.405 0.002 . 1 . . . A 12 ASP HA . 25874 1 76 . 1 1 12 12 ASP HB2 H 1 2.371 0.001 . 2 . . . A 12 ASP HB2 . 25874 1 77 . 1 1 12 12 ASP HB3 H 1 2.296 0.002 . 2 . . . A 12 ASP HB3 . 25874 1 78 . 1 1 12 12 ASP N N 15 129.103 0.000 . 1 . . . A 12 ASP N . 25874 1 79 . 1 1 13 13 VAL H H 1 8.620 0.002 . 1 . . . A 13 VAL H . 25874 1 80 . 1 1 13 13 VAL HA H 1 4.274 0.004 . 1 . . . A 13 VAL HA . 25874 1 81 . 1 1 13 13 VAL HB H 1 2.371 0.002 . 1 . . . A 13 VAL HB . 25874 1 82 . 1 1 13 13 VAL HG11 H 1 1.582 0.002 . 2 . . . A 13 VAL QG1 . 25874 1 83 . 1 1 13 13 VAL HG12 H 1 1.582 0.002 . 2 . . . A 13 VAL QG1 . 25874 1 84 . 1 1 13 13 VAL HG13 H 1 1.582 0.002 . 2 . . . A 13 VAL HG13 . 25874 1 85 . 1 1 13 13 VAL HG21 H 1 -1.057 0.001 . 2 . . . A 13 VAL HG21 . 25874 1 86 . 1 1 13 13 VAL HG22 H 1 -1.057 0.001 . 2 . . . A 13 VAL QG2 . 25874 1 87 . 1 1 13 13 VAL HG23 H 1 -1.057 0.001 . 2 . . . A 13 VAL QG2 . 25874 1 88 . 1 1 13 13 VAL N N 15 121.052 0.000 . 1 . . . A 13 VAL N . 25874 1 89 . 1 1 14 14 LYS H H 1 9.012 0.003 . 1 . . . A 14 LYS H . 25874 1 90 . 1 1 14 14 LYS HA H 1 4.608 0.001 . 1 . . . A 14 LYS HA . 25874 1 91 . 1 1 14 14 LYS HB2 H 1 1.927 0.001 . 2 . . . A 14 LYS HB2 . 25874 1 92 . 1 1 14 14 LYS HB3 H 1 1.765 0.001 . 2 . . . A 14 LYS HB3 . 25874 1 93 . 1 1 14 14 LYS HG2 H 1 1.224 0.002 . 2 . . . A 14 LYS HG2 . 25874 1 94 . 1 1 14 14 LYS HG3 H 1 1.093 0.002 . 2 . . . A 14 LYS HG3 . 25874 1 95 . 1 1 14 14 LYS HD2 H 1 1.583 0.000 . 2 . . . A 14 LYS HD2 . 25874 1 96 . 1 1 14 14 LYS HE2 H 1 2.811 0.001 . 2 . . . A 14 LYS HE2 . 25874 1 97 . 1 1 14 14 LYS N N 15 129.063 0.000 . 1 . . . A 14 LYS N . 25874 1 98 . 1 1 15 15 PHE H H 1 9.449 0.002 . 1 . . . A 15 PHE H . 25874 1 99 . 1 1 15 15 PHE HA H 1 5.681 0.007 . 1 . . . A 15 PHE HA . 25874 1 100 . 1 1 15 15 PHE HB2 H 1 3.292 0.002 . 2 . . . A 15 PHE HB2 . 25874 1 101 . 1 1 15 15 PHE HB3 H 1 3.657 0.003 . 2 . . . A 15 PHE HB3 . 25874 1 102 . 1 1 15 15 PHE HD1 H 1 5.609 0.004 . 3 . . . A 15 PHE HD1 . 25874 1 103 . 1 1 15 15 PHE HD2 H 1 6.407 0.005 . 3 . . . A 15 PHE HD2 . 25874 1 104 . 1 1 15 15 PHE HE1 H 1 0.722 0.002 . 3 . . . A 15 PHE HE1 . 25874 1 105 . 1 1 15 15 PHE HE2 H 1 6.290 0.000 . 3 . . . A 15 PHE HE2 . 25874 1 106 . 1 1 15 15 PHE HZ H 1 5.975 0.003 . 1 . . . A 15 PHE HZ . 25874 1 107 . 1 1 15 15 PHE N N 15 127.819 0.000 . 1 . . . A 15 PHE N . 25874 1 108 . 1 1 16 16 PRO HA H 1 4.570 0.005 . 1 . . . A 16 PRO HA . 25874 1 109 . 1 1 16 16 PRO HB2 H 1 1.597 0.001 . 2 . . . A 16 PRO HB2 . 25874 1 110 . 1 1 16 16 PRO HG2 H 1 0.676 0.005 . 2 . . . A 16 PRO HG2 . 25874 1 111 . 1 1 16 16 PRO HG3 H 1 1.827 0.002 . 2 . . . A 16 PRO HG3 . 25874 1 112 . 1 1 16 16 PRO HD2 H 1 2.788 0.002 . 2 . . . A 16 PRO HD2 . 25874 1 113 . 1 1 16 16 PRO HD3 H 1 4.292 0.003 . 2 . . . A 16 PRO HD3 . 25874 1 114 . 1 1 17 17 HIS H H 1 6.540 0.002 . 1 . . . A 17 HIS H . 25874 1 115 . 1 1 17 17 HIS HA H 1 0.817 0.002 . 1 . . . A 17 HIS HA . 25874 1 116 . 1 1 17 17 HIS HB2 H 1 0.489 0.002 . 2 . . . A 17 HIS HB2 . 25874 1 117 . 1 1 17 17 HIS HB3 H 1 1.098 0.002 . 2 . . . A 17 HIS HB3 . 25874 1 118 . 1 1 17 17 HIS HD1 H 1 8.603 0.005 . 1 . . . A 17 HIS HD1 . 25874 1 119 . 1 1 17 17 HIS HD2 H 1 -0.380 0.001 . 1 . . . A 17 HIS HD2 . 25874 1 120 . 1 1 17 17 HIS HE1 H 1 1.162 0.002 . 1 . . . A 17 HIS HE1 . 25874 1 121 . 1 1 17 17 HIS N N 15 132.614 0.000 . 1 . . . A 17 HIS N . 25874 1 122 . 1 1 17 17 HIS ND1 N 15 166.387 0.000 . 1 . . . A 17 HIS ND1 . 25874 1 123 . 1 1 18 18 LYS H H 1 7.325 0.002 . 1 . . . A 18 LYS H . 25874 1 124 . 1 1 18 18 LYS HA H 1 2.576 0.002 . 1 . . . A 18 LYS HA . 25874 1 125 . 1 1 18 18 LYS HB2 H 1 0.918 0.002 . 2 . . . A 18 LYS HB2 . 25874 1 126 . 1 1 18 18 LYS HB3 H 1 1.145 0.004 . 2 . . . A 18 LYS HB3 . 25874 1 127 . 1 1 18 18 LYS HG2 H 1 0.658 0.002 . 2 . . . A 18 LYS HG2 . 25874 1 128 . 1 1 18 18 LYS HG3 H 1 0.713 0.002 . 2 . . . A 18 LYS HG3 . 25874 1 129 . 1 1 18 18 LYS HD2 H 1 0.986 0.001 . 2 . . . A 18 LYS HD2 . 25874 1 130 . 1 1 18 18 LYS HE2 H 1 2.454 0.001 . 2 . . . A 18 LYS HE2 . 25874 1 131 . 1 1 18 18 LYS N N 15 118.133 0.000 . 1 . . . A 18 LYS N . 25874 1 132 . 1 1 19 19 ALA H H 1 7.014 0.002 . 1 . . . A 19 ALA H . 25874 1 133 . 1 1 19 19 ALA HA H 1 3.396 0.001 . 1 . . . A 19 ALA HA . 25874 1 134 . 1 1 19 19 ALA HB1 H 1 0.693 0.002 . 1 . . . A 19 ALA HB1 . 25874 1 135 . 1 1 19 19 ALA HB2 H 1 0.693 0.002 . 1 . . . A 19 ALA HB2 . 25874 1 136 . 1 1 19 19 ALA HB3 H 1 0.693 0.002 . 1 . . . A 19 ALA HB3 . 25874 1 137 . 1 1 19 19 ALA N N 15 120.621 0.000 . 1 . . . A 19 ALA N . 25874 1 138 . 1 1 20 20 HIS H H 1 6.376 0.002 . 1 . . . A 20 HIS H . 25874 1 139 . 1 1 20 20 HIS HA H 1 2.492 0.004 . 1 . . . A 20 HIS HA . 25874 1 140 . 1 1 20 20 HIS HB2 H 1 1.062 0.002 . 2 . . . A 20 HIS HB2 . 25874 1 141 . 1 1 20 20 HIS HB3 H 1 1.481 0.003 . 2 . . . A 20 HIS HB3 . 25874 1 142 . 1 1 20 20 HIS HD1 H 1 7.892 0.005 . 1 . . . A 20 HIS HD1 . 25874 1 143 . 1 1 20 20 HIS HD2 H 1 1.110 0.002 . 1 . . . A 20 HIS HD2 . 25874 1 144 . 1 1 20 20 HIS HE1 H 1 1.194 0.002 . 1 . . . A 20 HIS HE1 . 25874 1 145 . 1 1 20 20 HIS N N 15 116.674 0.000 . 1 . . . A 20 HIS N . 25874 1 146 . 1 1 20 20 HIS ND1 N 15 163.454 0.000 . 1 . . . A 20 HIS ND1 . 25874 1 147 . 1 1 21 21 GLN H H 1 6.796 0.002 . 1 . . . A 21 GLN H . 25874 1 148 . 1 1 21 21 GLN HA H 1 4.064 0.005 . 1 . . . A 21 GLN HA . 25874 1 149 . 1 1 21 21 GLN HB2 H 1 1.463 0.002 . 2 . . . A 21 GLN HB2 . 25874 1 150 . 1 1 21 21 GLN HB3 H 1 1.554 0.003 . 2 . . . A 21 GLN HB3 . 25874 1 151 . 1 1 21 21 GLN HG2 H 1 0.359 0.001 . 2 . . . A 21 GLN HG2 . 25874 1 152 . 1 1 21 21 GLN HG3 H 1 1.429 0.001 . 2 . . . A 21 GLN HG3 . 25874 1 153 . 1 1 21 21 GLN HE21 H 1 1.089 0.007 . 2 . . . A 21 GLN HE21 . 25874 1 154 . 1 1 21 21 GLN HE22 H 1 4.496 0.000 . 2 . . . A 21 GLN HE22 . 25874 1 155 . 1 1 21 21 GLN N N 15 117.448 0.000 . 1 . . . A 21 GLN N . 25874 1 156 . 1 1 21 21 GLN NE2 N 15 105.362 0.000 . 1 . . . A 21 GLN NE2 . 25874 1 157 . 1 1 22 22 LYS H H 1 6.578 0.003 . 1 . . . A 22 LYS H . 25874 1 158 . 1 1 22 22 LYS HA H 1 4.016 0.005 . 1 . . . A 22 LYS HA . 25874 1 159 . 1 1 22 22 LYS HB2 H 1 1.526 0.002 . 2 . . . A 22 LYS HB2 . 25874 1 160 . 1 1 22 22 LYS HB3 H 1 1.602 0.002 . 2 . . . A 22 LYS HB3 . 25874 1 161 . 1 1 22 22 LYS HG2 H 1 1.221 0.003 . 2 . . . A 22 LYS HG2 . 25874 1 162 . 1 1 22 22 LYS HG3 H 1 1.257 0.002 . 2 . . . A 22 LYS HG3 . 25874 1 163 . 1 1 22 22 LYS HD2 H 1 1.445 0.002 . 2 . . . A 22 LYS HD2 . 25874 1 164 . 1 1 22 22 LYS N N 15 115.279 0.000 . 1 . . . A 22 LYS N . 25874 1 165 . 1 1 23 23 ALA H H 1 6.963 0.002 . 1 . . . A 23 ALA H . 25874 1 166 . 1 1 23 23 ALA HA H 1 4.194 0.001 . 1 . . . A 23 ALA HA . 25874 1 167 . 1 1 23 23 ALA HB1 H 1 1.219 0.003 . 1 . . . A 23 ALA HB1 . 25874 1 168 . 1 1 23 23 ALA HB2 H 1 1.219 0.003 . 1 . . . A 23 ALA HB2 . 25874 1 169 . 1 1 23 23 ALA HB3 H 1 1.219 0.003 . 1 . . . A 23 ALA HB3 . 25874 1 170 . 1 1 23 23 ALA N N 15 120.362 0.000 . 1 . . . A 23 ALA N . 25874 1 171 . 1 1 24 24 VAL H H 1 8.369 0.003 . 1 . . . A 24 VAL H . 25874 1 172 . 1 1 24 24 VAL HA H 1 4.597 0.003 . 1 . . . A 24 VAL HA . 25874 1 173 . 1 1 24 24 VAL HB H 1 2.722 0.003 . 1 . . . A 24 VAL HB . 25874 1 174 . 1 1 24 24 VAL HG11 H 1 1.522 0.002 . 2 . . . A 24 VAL QG1 . 25874 1 175 . 1 1 24 24 VAL HG12 H 1 1.522 0.002 . 2 . . . A 24 VAL QG1 . 25874 1 176 . 1 1 24 24 VAL HG13 H 1 1.522 0.002 . 2 . . . A 24 VAL HG13 . 25874 1 177 . 1 1 24 24 VAL HG21 H 1 1.320 0.002 . 2 . . . A 24 VAL HG21 . 25874 1 178 . 1 1 24 24 VAL HG22 H 1 1.320 0.002 . 2 . . . A 24 VAL QG2 . 25874 1 179 . 1 1 24 24 VAL HG23 H 1 1.320 0.002 . 2 . . . A 24 VAL QG2 . 25874 1 180 . 1 1 24 24 VAL N N 15 120.608 0.000 . 1 . . . A 24 VAL N . 25874 1 181 . 1 1 25 25 PRO HA H 1 4.774 0.001 . 1 . . . A 25 PRO HA . 25874 1 182 . 1 1 25 25 PRO HB2 H 1 2.182 0.003 . 2 . . . A 25 PRO HB2 . 25874 1 183 . 1 1 25 25 PRO HB3 H 1 2.348 0.001 . 2 . . . A 25 PRO HB3 . 25874 1 184 . 1 1 25 25 PRO HG2 H 1 2.068 0.003 . 2 . . . A 25 PRO HG2 . 25874 1 185 . 1 1 25 25 PRO HD2 H 1 3.638 0.005 . 2 . . . A 25 PRO HD2 . 25874 1 186 . 1 1 25 25 PRO HD3 H 1 3.870 0.002 . 2 . . . A 25 PRO HD3 . 25874 1 187 . 1 1 26 26 ASP H H 1 7.828 0.002 . 1 . . . A 26 ASP H . 25874 1 188 . 1 1 26 26 ASP HA H 1 5.078 0.002 . 1 . . . A 26 ASP HA . 25874 1 189 . 1 1 26 26 ASP HB2 H 1 2.992 0.001 . 2 . . . A 26 ASP HB2 . 25874 1 190 . 1 1 26 26 ASP HB3 H 1 2.737 0.003 . 2 . . . A 26 ASP HB3 . 25874 1 191 . 1 1 26 26 ASP N N 15 117.853 0.000 . 1 . . . A 26 ASP N . 25874 1 192 . 1 1 27 27 CYS H H 1 8.544 0.002 . 1 . . . A 27 CYS H . 25874 1 193 . 1 1 27 27 CYS HA H 1 4.964 0.001 . 1 . . . A 27 CYS HA . 25874 1 194 . 1 1 27 27 CYS HB2 H 1 2.534 0.002 . 2 . . . A 27 CYS HB2 . 25874 1 195 . 1 1 27 27 CYS HB3 H 1 2.432 0.002 . 2 . . . A 27 CYS HB3 . 25874 1 196 . 1 1 27 27 CYS N N 15 123.776 0.000 . 1 . . . A 27 CYS N . 25874 1 197 . 1 1 28 28 LYS H H 1 8.062 0.002 . 1 . . . A 28 LYS H . 25874 1 198 . 1 1 28 28 LYS HA H 1 3.497 0.002 . 1 . . . A 28 LYS HA . 25874 1 199 . 1 1 28 28 LYS HB2 H 1 1.232 0.004 . 2 . . . A 28 LYS HB2 . 25874 1 200 . 1 1 28 28 LYS HB3 H 1 1.704 0.003 . 2 . . . A 28 LYS HB3 . 25874 1 201 . 1 1 28 28 LYS HG2 H 1 1.608 0.003 . 2 . . . A 28 LYS HG2 . 25874 1 202 . 1 1 28 28 LYS HG3 H 1 1.305 0.004 . 2 . . . A 28 LYS HG3 . 25874 1 203 . 1 1 28 28 LYS HD2 H 1 1.560 0.000 . 2 . . . A 28 LYS HD2 . 25874 1 204 . 1 1 28 28 LYS HE2 H 1 2.873 0.003 . 2 . . . A 28 LYS HE2 . 25874 1 205 . 1 1 28 28 LYS N N 15 114.260 0.000 . 1 . . . A 28 LYS N . 25874 1 206 . 1 1 29 29 LYS H H 1 7.751 0.002 . 1 . . . A 29 LYS H . 25874 1 207 . 1 1 29 29 LYS HA H 1 4.033 0.003 . 1 . . . A 29 LYS HA . 25874 1 208 . 1 1 29 29 LYS HB2 H 1 2.128 0.003 . 2 . . . A 29 LYS HB2 . 25874 1 209 . 1 1 29 29 LYS HB3 H 1 1.869 0.001 . 2 . . . A 29 LYS HB3 . 25874 1 210 . 1 1 29 29 LYS HG2 H 1 1.771 0.001 . 2 . . . A 29 LYS HG2 . 25874 1 211 . 1 1 29 29 LYS HG3 H 1 2.063 0.338 . 2 . . . A 29 LYS HG3 . 25874 1 212 . 1 1 29 29 LYS HD2 H 1 1.936 0.004 . 2 . . . A 29 LYS HD2 . 25874 1 213 . 1 1 29 29 LYS HD3 H 1 2.030 0.003 . 2 . . . A 29 LYS HD3 . 25874 1 214 . 1 1 29 29 LYS HE2 H 1 3.336 0.002 . 2 . . . A 29 LYS HE2 . 25874 1 215 . 1 1 29 29 LYS N N 15 118.718 0.000 . 1 . . . A 29 LYS N . 25874 1 216 . 1 1 30 30 CYS H H 1 6.273 0.003 . 1 . . . A 30 CYS H . 25874 1 217 . 1 1 30 30 CYS HA H 1 4.640 0.007 . 1 . . . A 30 CYS HA . 25874 1 218 . 1 1 30 30 CYS HB2 H 1 1.051 0.004 . 2 . . . A 30 CYS HB2 . 25874 1 219 . 1 1 30 30 CYS HB3 H 1 2.322 0.003 . 2 . . . A 30 CYS HB3 . 25874 1 220 . 1 1 30 30 CYS N N 15 111.794 0.000 . 1 . . . A 30 CYS N . 25874 1 221 . 1 1 31 31 HIS H H 1 7.120 0.002 . 1 . . . A 31 HIS H . 25874 1 222 . 1 1 31 31 HIS HA H 1 3.065 0.004 . 1 . . . A 31 HIS HA . 25874 1 223 . 1 1 31 31 HIS HB2 H 1 0.867 0.004 . 2 . . . A 31 HIS HB2 . 25874 1 224 . 1 1 31 31 HIS HB3 H 1 0.850 0.002 . 2 . . . A 31 HIS HB3 . 25874 1 225 . 1 1 31 31 HIS HD1 H 1 8.501 0.001 . 1 . . . A 31 HIS HD1 . 25874 1 226 . 1 1 31 31 HIS HD2 H 1 0.540 0.002 . 1 . . . A 31 HIS HD2 . 25874 1 227 . 1 1 31 31 HIS HE1 H 1 1.399 0.000 . 1 . . . A 31 HIS HE1 . 25874 1 228 . 1 1 31 31 HIS N N 15 118.519 0.000 . 1 . . . A 31 HIS N . 25874 1 229 . 1 1 31 31 HIS ND1 N 15 163.510 0.000 . 1 . . . A 31 HIS ND1 . 25874 1 230 . 1 1 32 32 GLU H H 1 7.986 0.003 . 1 . . . A 32 GLU H . 25874 1 231 . 1 1 32 32 GLU HA H 1 3.696 0.004 . 1 . . . A 32 GLU HA . 25874 1 232 . 1 1 32 32 GLU HB2 H 1 1.710 0.003 . 2 . . . A 32 GLU HB2 . 25874 1 233 . 1 1 32 32 GLU HB3 H 1 1.824 0.001 . 2 . . . A 32 GLU HB3 . 25874 1 234 . 1 1 32 32 GLU HG2 H 1 2.036 0.001 . 2 . . . A 32 GLU HG2 . 25874 1 235 . 1 1 32 32 GLU N N 15 125.364 0.000 . 1 . . . A 32 GLU N . 25874 1 236 . 1 1 33 33 LYS H H 1 8.183 0.002 . 1 . . . A 33 LYS H . 25874 1 237 . 1 1 33 33 LYS HA H 1 4.213 0.004 . 1 . . . A 33 LYS HA . 25874 1 238 . 1 1 33 33 LYS HB2 H 1 1.861 0.002 . 2 . . . A 33 LYS HB2 . 25874 1 239 . 1 1 33 33 LYS HB3 H 1 1.402 0.003 . 2 . . . A 33 LYS HB3 . 25874 1 240 . 1 1 33 33 LYS HG2 H 1 1.146 0.002 . 2 . . . A 33 LYS HG2 . 25874 1 241 . 1 1 33 33 LYS HG3 H 1 1.276 0.001 . 2 . . . A 33 LYS HG3 . 25874 1 242 . 1 1 33 33 LYS HD2 H 1 1.490 0.002 . 2 . . . A 33 LYS HD2 . 25874 1 243 . 1 1 33 33 LYS HE2 H 1 2.841 0.004 . 2 . . . A 33 LYS HE2 . 25874 1 244 . 1 1 33 33 LYS N N 15 115.015 0.000 . 1 . . . A 33 LYS N . 25874 1 245 . 1 1 34 34 GLY H H 1 6.624 0.002 . 1 . . . A 34 GLY H . 25874 1 246 . 1 1 34 34 GLY HA2 H 1 3.999 0.006 . 2 . . . A 34 GLY HA2 . 25874 1 247 . 1 1 34 34 GLY HA3 H 1 3.300 0.004 . 2 . . . A 34 GLY HA3 . 25874 1 248 . 1 1 34 34 GLY N N 15 107.428 0.000 . 1 . . . A 34 GLY N . 25874 1 249 . 1 1 35 35 PRO HA H 1 0.636 0.002 . 1 . . . A 35 PRO HA . 25874 1 250 . 1 1 35 35 PRO HB2 H 1 1.619 0.001 . 2 . . . A 35 PRO HB2 . 25874 1 251 . 1 1 35 35 PRO HB3 H 1 1.691 0.002 . 2 . . . A 35 PRO HB3 . 25874 1 252 . 1 1 35 35 PRO HG2 H 1 1.088 0.002 . 2 . . . A 35 PRO HG2 . 25874 1 253 . 1 1 35 35 PRO HG3 H 1 2.033 0.005 . 2 . . . A 35 PRO HG3 . 25874 1 254 . 1 1 35 35 PRO HD2 H 1 3.075 0.002 . 2 . . . A 35 PRO HD2 . 25874 1 255 . 1 1 35 35 PRO HD3 H 1 3.190 0.006 . 2 . . . A 35 PRO HD3 . 25874 1 256 . 1 1 36 36 GLY H H 1 3.873 0.004 . 1 . . . A 36 GLY H . 25874 1 257 . 1 1 36 36 GLY HA2 H 1 4.005 0.002 . 1 . . . A 36 GLY HA2 . 25874 1 258 . 1 1 36 36 GLY HA3 H 1 3.358 0.002 . 1 . . . A 36 GLY HA3 . 25874 1 259 . 1 1 36 36 GLY N N 15 109.389 0.000 . 1 . . . A 36 GLY N . 25874 1 260 . 1 1 37 37 LYS H H 1 7.981 0.008 . 1 . . . A 37 LYS H . 25874 1 261 . 1 1 37 37 LYS HA H 1 4.159 0.003 . 1 . . . A 37 LYS HA . 25874 1 262 . 1 1 37 37 LYS HB2 H 1 1.697 0.005 . 2 . . . A 37 LYS HB2 . 25874 1 263 . 1 1 37 37 LYS HG2 H 1 1.809 0.002 . 2 . . . A 37 LYS HG2 . 25874 1 264 . 1 1 37 37 LYS HG3 H 1 1.643 0.001 . 2 . . . A 37 LYS HG3 . 25874 1 265 . 1 1 37 37 LYS HD2 H 1 1.930 0.002 . 2 . . . A 37 LYS HD2 . 25874 1 266 . 1 1 37 37 LYS N N 15 116.850 0.000 . 1 . . . A 37 LYS N . 25874 1 267 . 1 1 38 38 ILE H H 1 10.493 0.002 . 1 . . . A 38 ILE H . 25874 1 268 . 1 1 38 38 ILE HA H 1 3.724 0.005 . 1 . . . A 38 ILE HA . 25874 1 269 . 1 1 38 38 ILE HB H 1 1.615 0.005 . 1 . . . A 38 ILE HB . 25874 1 270 . 1 1 38 38 ILE HG12 H 1 -0.154 0.003 . 2 . . . A 38 ILE HG12 . 25874 1 271 . 1 1 38 38 ILE HG13 H 1 0.707 0.003 . 2 . . . A 38 ILE HG13 . 25874 1 272 . 1 1 38 38 ILE HG21 H 1 0.797 0.002 . 1 . . . A 38 ILE QG2 . 25874 1 273 . 1 1 38 38 ILE HG22 H 1 0.797 0.002 . 1 . . . A 38 ILE QG2 . 25874 1 274 . 1 1 38 38 ILE HG23 H 1 0.797 0.002 . 1 . . . A 38 ILE HG23 . 25874 1 275 . 1 1 38 38 ILE HD11 H 1 -0.413 0.002 . 1 . . . A 38 ILE HD11 . 25874 1 276 . 1 1 38 38 ILE HD12 H 1 -0.413 0.002 . 1 . . . A 38 ILE QD1 . 25874 1 277 . 1 1 38 38 ILE HD13 H 1 -0.413 0.002 . 1 . . . A 38 ILE QD1 . 25874 1 278 . 1 1 38 38 ILE N N 15 128.778 0.000 . 1 . . . A 38 ILE N . 25874 1 279 . 1 1 39 39 GLU H H 1 8.595 0.006 . 1 . . . A 39 GLU H . 25874 1 280 . 1 1 39 39 GLU HA H 1 4.018 0.002 . 1 . . . A 39 GLU HA . 25874 1 281 . 1 1 39 39 GLU HB2 H 1 1.866 0.003 . 2 . . . A 39 GLU HB2 . 25874 1 282 . 1 1 39 39 GLU HG2 H 1 2.186 0.001 . 2 . . . A 39 GLU HG2 . 25874 1 283 . 1 1 39 39 GLU N N 15 130.536 0.000 . 1 . . . A 39 GLU N . 25874 1 284 . 1 1 40 40 GLY H H 1 9.115 0.002 . 1 . . . A 40 GLY H . 25874 1 285 . 1 1 40 40 GLY HA2 H 1 4.105 0.007 . 2 . . . A 40 GLY HA2 . 25874 1 286 . 1 1 40 40 GLY HA3 H 1 3.757 0.004 . 2 . . . A 40 GLY HA3 . 25874 1 287 . 1 1 40 40 GLY N N 15 113.068 0.000 . 1 . . . A 40 GLY N . 25874 1 288 . 1 1 41 41 PHE H H 1 8.010 0.002 . 1 . . . A 41 PHE H . 25874 1 289 . 1 1 41 41 PHE HA H 1 4.300 0.004 . 1 . . . A 41 PHE HA . 25874 1 290 . 1 1 41 41 PHE HB2 H 1 3.298 0.002 . 2 . . . A 41 PHE HB2 . 25874 1 291 . 1 1 41 41 PHE HB3 H 1 3.249 0.002 . 2 . . . A 41 PHE HB3 . 25874 1 292 . 1 1 41 41 PHE HD1 H 1 7.454 0.002 . 3 . . . A 41 PHE HD1 . 25874 1 293 . 1 1 41 41 PHE HE1 H 1 7.242 0.001 . 3 . . . A 41 PHE HE1 . 25874 1 294 . 1 1 41 41 PHE HZ H 1 7.622 0.002 . 1 . . . A 41 PHE HZ . 25874 1 295 . 1 1 41 41 PHE N N 15 121.942 0.000 . 1 . . . A 41 PHE N . 25874 1 296 . 1 1 42 42 GLY H H 1 5.768 0.003 . 1 . . . A 42 GLY H . 25874 1 297 . 1 1 42 42 GLY HA3 H 1 4.148 0.004 . 2 . . . A 42 GLY HA3 . 25874 1 298 . 1 1 42 42 GLY N N 15 114.942 0.000 . 1 . . . A 42 GLY N . 25874 1 299 . 1 1 43 43 LYS H H 1 8.884 0.003 . 1 . . . A 43 LYS H . 25874 1 300 . 1 1 43 43 LYS HA H 1 2.302 0.003 . 1 . . . A 43 LYS HA . 25874 1 301 . 1 1 43 43 LYS HB2 H 1 1.326 0.006 . 2 . . . A 43 LYS HB2 . 25874 1 302 . 1 1 43 43 LYS HB3 H 1 1.345 0.003 . 2 . . . A 43 LYS HB3 . 25874 1 303 . 1 1 43 43 LYS HG2 H 1 -1.071 0.004 . 2 . . . A 43 LYS HG2 . 25874 1 304 . 1 1 43 43 LYS HG3 H 1 1.509 0.004 . 2 . . . A 43 LYS HG3 . 25874 1 305 . 1 1 43 43 LYS HD2 H 1 1.275 0.003 . 2 . . . A 43 LYS HD2 . 25874 1 306 . 1 1 43 43 LYS HD3 H 1 -0.508 0.002 . 2 . . . A 43 LYS HD3 . 25874 1 307 . 1 1 43 43 LYS HE2 H 1 2.211 0.001 . 2 . . . A 43 LYS HE2 . 25874 1 308 . 1 1 43 43 LYS HE3 H 1 2.322 0.008 . 2 . . . A 43 LYS HE3 . 25874 1 309 . 1 1 43 43 LYS N N 15 122.844 0.000 . 1 . . . A 43 LYS N . 25874 1 310 . 1 1 44 44 GLU H H 1 7.923 0.002 . 1 . . . A 44 GLU H . 25874 1 311 . 1 1 44 44 GLU HA H 1 3.044 0.003 . 1 . . . A 44 GLU HA . 25874 1 312 . 1 1 44 44 GLU HB2 H 1 1.596 0.003 . 2 . . . A 44 GLU HB2 . 25874 1 313 . 1 1 44 44 GLU HG2 H 1 1.790 0.001 . 2 . . . A 44 GLU HG2 . 25874 1 314 . 1 1 44 44 GLU HG3 H 1 1.937 0.001 . 2 . . . A 44 GLU HG3 . 25874 1 315 . 1 1 44 44 GLU N N 15 115.043 0.000 . 1 . . . A 44 GLU N . 25874 1 316 . 1 1 45 45 MET H H 1 7.559 0.003 . 1 . . . A 45 MET H . 25874 1 317 . 1 1 45 45 MET HA H 1 3.848 0.002 . 1 . . . A 45 MET HA . 25874 1 318 . 1 1 45 45 MET HB2 H 1 1.519 0.003 . 2 . . . A 45 MET HB2 . 25874 1 319 . 1 1 45 45 MET HB3 H 1 1.716 0.003 . 2 . . . A 45 MET HB3 . 25874 1 320 . 1 1 45 45 MET HG2 H 1 2.296 0.003 . 2 . . . A 45 MET HG2 . 25874 1 321 . 1 1 45 45 MET HG3 H 1 2.533 0.001 . 2 . . . A 45 MET HG3 . 25874 1 322 . 1 1 45 45 MET HE1 H 1 2.061 0.002 . 1 . . . A 45 MET HE1 . 25874 1 323 . 1 1 45 45 MET HE2 H 1 2.061 0.002 . 1 . . . A 45 MET HE2 . 25874 1 324 . 1 1 45 45 MET HE3 H 1 2.061 0.002 . 1 . . . A 45 MET HE3 . 25874 1 325 . 1 1 45 45 MET N N 15 118.080 0.000 . 1 . . . A 45 MET N . 25874 1 326 . 1 1 46 46 ALA H H 1 7.907 0.003 . 1 . . . A 46 ALA H . 25874 1 327 . 1 1 46 46 ALA HA H 1 3.960 0.003 . 1 . . . A 46 ALA HA . 25874 1 328 . 1 1 46 46 ALA HB1 H 1 0.590 0.002 . 1 . . . A 46 ALA HB1 . 25874 1 329 . 1 1 46 46 ALA HB2 H 1 0.590 0.002 . 1 . . . A 46 ALA HB2 . 25874 1 330 . 1 1 46 46 ALA HB3 H 1 0.590 0.002 . 1 . . . A 46 ALA HB3 . 25874 1 331 . 1 1 46 46 ALA N N 15 122.871 0.000 . 1 . . . A 46 ALA N . 25874 1 332 . 1 1 47 47 HIS H H 1 6.721 0.002 . 1 . . . A 47 HIS H . 25874 1 333 . 1 1 47 47 HIS HA H 1 2.717 0.002 . 1 . . . A 47 HIS HA . 25874 1 334 . 1 1 47 47 HIS HB2 H 1 1.345 0.001 . 2 . . . A 47 HIS HB2 . 25874 1 335 . 1 1 47 47 HIS HB3 H 1 1.524 0.002 . 2 . . . A 47 HIS HB3 . 25874 1 336 . 1 1 47 47 HIS HD1 H 1 9.609 0.003 . 1 . . . A 47 HIS HD1 . 25874 1 337 . 1 1 47 47 HIS HD2 H 1 0.614 0.002 . 1 . . . A 47 HIS HD2 . 25874 1 338 . 1 1 47 47 HIS HE1 H 1 1.075 0.001 . 1 . . . A 47 HIS HE1 . 25874 1 339 . 1 1 47 47 HIS N N 15 113.174 0.000 . 1 . . . A 47 HIS N . 25874 1 340 . 1 1 47 47 HIS ND1 N 15 164.909 0.000 . 1 . . . A 47 HIS ND1 . 25874 1 341 . 1 1 48 48 GLY H H 1 6.697 0.005 . 1 . . . A 48 GLY H . 25874 1 342 . 1 1 48 48 GLY HA2 H 1 3.989 0.001 . 2 . . . A 48 GLY HA2 . 25874 1 343 . 1 1 48 48 GLY HA3 H 1 3.299 0.003 . 2 . . . A 48 GLY HA3 . 25874 1 344 . 1 1 48 48 GLY N N 15 109.910 0.000 . 1 . . . A 48 GLY N . 25874 1 345 . 1 1 49 49 LYS H H 1 8.725 0.002 . 1 . . . A 49 LYS H . 25874 1 346 . 1 1 49 49 LYS HA H 1 3.718 0.002 . 1 . . . A 49 LYS HA . 25874 1 347 . 1 1 49 49 LYS HB2 H 1 1.856 0.003 . 2 . . . A 49 LYS HB2 . 25874 1 348 . 1 1 49 49 LYS HG2 H 1 1.427 0.002 . 2 . . . A 49 LYS HG2 . 25874 1 349 . 1 1 49 49 LYS HD2 H 1 1.646 0.003 . 2 . . . A 49 LYS HD2 . 25874 1 350 . 1 1 49 49 LYS HE2 H 1 2.966 0.001 . 2 . . . A 49 LYS HE2 . 25874 1 351 . 1 1 49 49 LYS N N 15 125.155 0.000 . 1 . . . A 49 LYS N . 25874 1 352 . 1 1 50 50 GLY H H 1 8.455 0.003 . 1 . . . A 50 GLY H . 25874 1 353 . 1 1 50 50 GLY HA2 H 1 4.356 0.003 . 2 . . . A 50 GLY HA2 . 25874 1 354 . 1 1 50 50 GLY HA3 H 1 3.653 0.002 . 2 . . . A 50 GLY HA3 . 25874 1 355 . 1 1 50 50 GLY N N 15 105.682 0.000 . 1 . . . A 50 GLY N . 25874 1 356 . 1 1 51 51 CYS H H 1 6.640 0.003 . 1 . . . A 51 CYS H . 25874 1 357 . 1 1 51 51 CYS HA H 1 5.593 0.004 . 1 . . . A 51 CYS HA . 25874 1 358 . 1 1 51 51 CYS HB2 H 1 3.576 0.002 . 2 . . . A 51 CYS HB2 . 25874 1 359 . 1 1 51 51 CYS HB3 H 1 2.544 0.001 . 2 . . . A 51 CYS HB3 . 25874 1 360 . 1 1 51 51 CYS N N 15 110.903 0.000 . 1 . . . A 51 CYS N . 25874 1 361 . 1 1 52 52 LYS H H 1 7.906 0.002 . 1 . . . A 52 LYS H . 25874 1 362 . 1 1 52 52 LYS HA H 1 2.508 0.002 . 1 . . . A 52 LYS HA . 25874 1 363 . 1 1 52 52 LYS HB2 H 1 1.270 0.001 . 2 . . . A 52 LYS HB2 . 25874 1 364 . 1 1 52 52 LYS HB3 H 1 1.037 0.003 . 2 . . . A 52 LYS HB3 . 25874 1 365 . 1 1 52 52 LYS HG3 H 1 1.112 0.003 . 2 . . . A 52 LYS HG3 . 25874 1 366 . 1 1 52 52 LYS N N 15 120.482 0.000 . 1 . . . A 52 LYS N . 25874 1 367 . 1 1 53 53 GLY H H 1 8.549 0.002 . 1 . . . A 53 GLY H . 25874 1 368 . 1 1 53 53 GLY HA2 H 1 3.317 0.003 . 2 . . . A 53 GLY HA2 . 25874 1 369 . 1 1 53 53 GLY HA3 H 1 3.567 0.002 . 2 . . . A 53 GLY HA3 . 25874 1 370 . 1 1 53 53 GLY N N 15 102.630 0.000 . 1 . . . A 53 GLY N . 25874 1 371 . 1 1 54 54 CYS H H 1 6.584 0.003 . 1 . . . A 54 CYS H . 25874 1 372 . 1 1 54 54 CYS HA H 1 4.399 0.006 . 1 . . . A 54 CYS HA . 25874 1 373 . 1 1 54 54 CYS HB2 H 1 2.453 0.003 . 2 . . . A 54 CYS HB2 . 25874 1 374 . 1 1 54 54 CYS HB3 H 1 3.692 0.002 . 2 . . . A 54 CYS HB3 . 25874 1 375 . 1 1 54 54 CYS N N 15 120.890 0.000 . 1 . . . A 54 CYS N . 25874 1 376 . 1 1 55 55 HIS H H 1 5.404 0.004 . 1 . . . A 55 HIS H . 25874 1 377 . 1 1 55 55 HIS HA H 1 3.710 0.004 . 1 . . . A 55 HIS HA . 25874 1 378 . 1 1 55 55 HIS HB2 H 1 1.398 0.006 . 2 . . . A 55 HIS HB2 . 25874 1 379 . 1 1 55 55 HIS HB3 H 1 1.621 0.004 . 2 . . . A 55 HIS HB3 . 25874 1 380 . 1 1 55 55 HIS HD1 H 1 9.609 0.001 . 1 . . . A 55 HIS HD1 . 25874 1 381 . 1 1 55 55 HIS HD2 H 1 1.063 0.001 . 1 . . . A 55 HIS HD2 . 25874 1 382 . 1 1 55 55 HIS HE1 H 1 1.565 0.001 . 1 . . . A 55 HIS HE1 . 25874 1 383 . 1 1 55 55 HIS N N 15 117.794 0.000 . 1 . . . A 55 HIS N . 25874 1 384 . 1 1 55 55 HIS ND1 N 15 164.930 0.000 . 1 . . . A 55 HIS ND1 . 25874 1 385 . 1 1 56 56 GLU H H 1 7.969 0.003 . 1 . . . A 56 GLU H . 25874 1 386 . 1 1 56 56 GLU HA H 1 3.629 0.003 . 1 . . . A 56 GLU HA . 25874 1 387 . 1 1 56 56 GLU HB2 H 1 1.846 0.001 . 2 . . . A 56 GLU HB2 . 25874 1 388 . 1 1 56 56 GLU HB3 H 1 1.767 0.002 . 2 . . . A 56 GLU HB3 . 25874 1 389 . 1 1 56 56 GLU HG2 H 1 2.106 0.001 . 2 . . . A 56 GLU HG2 . 25874 1 390 . 1 1 56 56 GLU HG3 H 1 1.935 0.001 . 2 . . . A 56 GLU HG3 . 25874 1 391 . 1 1 56 56 GLU N N 15 116.823 0.000 . 1 . . . A 56 GLU N . 25874 1 392 . 1 1 57 57 GLU H H 1 7.485 0.003 . 1 . . . A 57 GLU H . 25874 1 393 . 1 1 57 57 GLU HA H 1 4.021 0.004 . 1 . . . A 57 GLU HA . 25874 1 394 . 1 1 57 57 GLU HB2 H 1 2.186 0.001 . 2 . . . A 57 GLU HB2 . 25874 1 395 . 1 1 57 57 GLU HG2 H 1 2.295 0.003 . 2 . . . A 57 GLU HG2 . 25874 1 396 . 1 1 57 57 GLU HG3 H 1 2.368 0.002 . 2 . . . A 57 GLU HG3 . 25874 1 397 . 1 1 57 57 GLU N N 15 120.523 0.000 . 1 . . . A 57 GLU N . 25874 1 398 . 1 1 58 58 MET H H 1 8.866 0.002 . 1 . . . A 58 MET H . 25874 1 399 . 1 1 58 58 MET HA H 1 4.352 0.001 . 1 . . . A 58 MET HA . 25874 1 400 . 1 1 58 58 MET HB2 H 1 2.210 0.004 . 2 . . . A 58 MET HB2 . 25874 1 401 . 1 1 58 58 MET HB3 H 1 2.398 0.003 . 2 . . . A 58 MET HB3 . 25874 1 402 . 1 1 58 58 MET HG2 H 1 2.945 0.002 . 2 . . . A 58 MET HG2 . 25874 1 403 . 1 1 58 58 MET HG3 H 1 3.401 0.007 . 2 . . . A 58 MET HG3 . 25874 1 404 . 1 1 58 58 MET HE1 H 1 2.654 0.003 . 1 . . . A 58 MET HE1 . 25874 1 405 . 1 1 58 58 MET HE2 H 1 2.654 0.003 . 1 . . . A 58 MET HE2 . 25874 1 406 . 1 1 58 58 MET HE3 H 1 2.654 0.003 . 1 . . . A 58 MET HE3 . 25874 1 407 . 1 1 58 58 MET N N 15 115.336 0.000 . 1 . . . A 58 MET N . 25874 1 408 . 1 1 59 59 LYS H H 1 7.691 0.002 . 1 . . . A 59 LYS H . 25874 1 409 . 1 1 59 59 LYS HA H 1 3.713 0.002 . 1 . . . A 59 LYS HA . 25874 1 410 . 1 1 59 59 LYS HB2 H 1 2.162 0.001 . 2 . . . A 59 LYS HB2 . 25874 1 411 . 1 1 59 59 LYS HB3 H 1 1.357 0.002 . 2 . . . A 59 LYS HB3 . 25874 1 412 . 1 1 59 59 LYS HG2 H 1 1.311 0.003 . 2 . . . A 59 LYS HG2 . 25874 1 413 . 1 1 59 59 LYS HD3 H 1 1.928 0.001 . 2 . . . A 59 LYS HD3 . 25874 1 414 . 1 1 59 59 LYS N N 15 114.369 0.000 . 1 . . . A 59 LYS N . 25874 1 415 . 1 1 60 60 LYS H H 1 7.566 0.002 . 1 . . . A 60 LYS H . 25874 1 416 . 1 1 60 60 LYS HA H 1 4.279 0.000 . 1 . . . A 60 LYS HA . 25874 1 417 . 1 1 60 60 LYS HB2 H 1 2.075 0.002 . 2 . . . A 60 LYS HB2 . 25874 1 418 . 1 1 60 60 LYS HB3 H 1 1.640 0.002 . 2 . . . A 60 LYS HB3 . 25874 1 419 . 1 1 60 60 LYS HG2 H 1 1.616 0.001 . 2 . . . A 60 LYS HG2 . 25874 1 420 . 1 1 60 60 LYS HG3 H 1 2.040 0.001 . 2 . . . A 60 LYS HG3 . 25874 1 421 . 1 1 60 60 LYS HD2 H 1 1.890 0.001 . 2 . . . A 60 LYS HD2 . 25874 1 422 . 1 1 60 60 LYS HD3 H 1 1.800 0.000 . 2 . . . A 60 LYS HD3 . 25874 1 423 . 1 1 60 60 LYS HE2 H 1 3.313 0.001 . 2 . . . A 60 LYS HE2 . 25874 1 424 . 1 1 60 60 LYS N N 15 118.488 0.000 . 1 . . . A 60 LYS N . 25874 1 425 . 1 1 61 61 GLY H H 1 7.514 0.003 . 1 . . . A 61 GLY H . 25874 1 426 . 1 1 61 61 GLY HA2 H 1 1.063 0.002 . 2 . . . A 61 GLY HA2 . 25874 1 427 . 1 1 61 61 GLY HA3 H 1 2.503 0.001 . 2 . . . A 61 GLY HA3 . 25874 1 428 . 1 1 61 61 GLY N N 15 103.494 0.000 . 1 . . . A 61 GLY N . 25874 1 429 . 1 1 62 62 PRO HA H 1 3.927 0.001 . 1 . . . A 62 PRO HA . 25874 1 430 . 1 1 62 62 PRO HB2 H 1 1.955 0.004 . 2 . . . A 62 PRO HB2 . 25874 1 431 . 1 1 62 62 PRO HB3 H 1 1.988 0.001 . 2 . . . A 62 PRO HB3 . 25874 1 432 . 1 1 62 62 PRO HG2 H 1 1.014 0.002 . 2 . . . A 62 PRO HG2 . 25874 1 433 . 1 1 62 62 PRO HG3 H 1 1.908 0.003 . 2 . . . A 62 PRO HG3 . 25874 1 434 . 1 1 62 62 PRO HD2 H 1 -0.744 0.002 . 2 . . . A 62 PRO HD2 . 25874 1 435 . 1 1 62 62 PRO HD3 H 1 2.417 0.003 . 2 . . . A 62 PRO HD3 . 25874 1 436 . 1 1 63 63 THR H H 1 8.271 0.003 . 1 . . . A 63 THR H . 25874 1 437 . 1 1 63 63 THR HA H 1 4.403 0.003 . 1 . . . A 63 THR HA . 25874 1 438 . 1 1 63 63 THR HB H 1 4.217 0.005 . 1 . . . A 63 THR HB . 25874 1 439 . 1 1 63 63 THR HG21 H 1 0.668 0.001 . 1 . . . A 63 THR HG21 . 25874 1 440 . 1 1 63 63 THR HG22 H 1 0.668 0.001 . 1 . . . A 63 THR QG2 . 25874 1 441 . 1 1 63 63 THR HG23 H 1 0.668 0.001 . 1 . . . A 63 THR QG2 . 25874 1 442 . 1 1 63 63 THR N N 15 109.032 0.000 . 1 . . . A 63 THR N . 25874 1 443 . 1 1 64 64 LYS H H 1 8.437 0.002 . 1 . . . A 64 LYS H . 25874 1 444 . 1 1 64 64 LYS HA H 1 5.116 0.002 . 1 . . . A 64 LYS HA . 25874 1 445 . 1 1 64 64 LYS HB2 H 1 1.659 0.003 . 2 . . . A 64 LYS HB2 . 25874 1 446 . 1 1 64 64 LYS HB3 H 1 2.115 0.002 . 2 . . . A 64 LYS HB3 . 25874 1 447 . 1 1 64 64 LYS HG2 H 1 1.504 0.003 . 2 . . . A 64 LYS HG2 . 25874 1 448 . 1 1 64 64 LYS HG3 H 1 1.561 0.001 . 2 . . . A 64 LYS HG3 . 25874 1 449 . 1 1 64 64 LYS HD2 H 1 1.710 0.000 . 2 . . . A 64 LYS HD2 . 25874 1 450 . 1 1 64 64 LYS N N 15 124.136 0.000 . 1 . . . A 64 LYS N . 25874 1 451 . 1 1 65 65 CYS H H 1 8.731 0.002 . 1 . . . A 65 CYS H . 25874 1 452 . 1 1 65 65 CYS HA H 1 4.769 0.000 . 1 . . . A 65 CYS HA . 25874 1 453 . 1 1 65 65 CYS HB2 H 1 2.698 0.002 . 2 . . . A 65 CYS HB2 . 25874 1 454 . 1 1 65 65 CYS HB3 H 1 2.803 0.005 . 2 . . . A 65 CYS HB3 . 25874 1 455 . 1 1 65 65 CYS N N 15 118.006 0.000 . 1 . . . A 65 CYS N . 25874 1 456 . 1 1 66 66 GLY H H 1 8.809 0.002 . 1 . . . A 66 GLY H . 25874 1 457 . 1 1 66 66 GLY HA2 H 1 3.973 0.001 . 2 . . . A 66 GLY HA2 . 25874 1 458 . 1 1 66 66 GLY HA3 H 1 3.492 0.004 . 2 . . . A 66 GLY HA3 . 25874 1 459 . 1 1 66 66 GLY N N 15 101.862 0.000 . 1 . . . A 66 GLY N . 25874 1 460 . 1 1 67 67 GLU H H 1 7.694 0.003 . 1 . . . A 67 GLU H . 25874 1 461 . 1 1 67 67 GLU HA H 1 4.161 0.001 . 1 . . . A 67 GLU HA . 25874 1 462 . 1 1 67 67 GLU HB2 H 1 2.283 0.003 . 2 . . . A 67 GLU HB2 . 25874 1 463 . 1 1 67 67 GLU HB3 H 1 2.379 0.001 . 2 . . . A 67 GLU HB3 . 25874 1 464 . 1 1 67 67 GLU HG2 H 1 2.108 0.002 . 2 . . . A 67 GLU HG2 . 25874 1 465 . 1 1 67 67 GLU HG3 H 1 2.205 0.001 . 2 . . . A 67 GLU HG3 . 25874 1 466 . 1 1 67 67 GLU N N 15 116.476 0.000 . 1 . . . A 67 GLU N . 25874 1 467 . 1 1 68 68 CYS H H 1 6.422 0.002 . 1 . . . A 68 CYS H . 25874 1 468 . 1 1 68 68 CYS HA H 1 4.703 0.000 . 1 . . . A 68 CYS HA . 25874 1 469 . 1 1 68 68 CYS HB2 H 1 1.334 0.002 . 2 . . . A 68 CYS HB2 . 25874 1 470 . 1 1 68 68 CYS HB3 H 1 2.075 0.002 . 2 . . . A 68 CYS HB3 . 25874 1 471 . 1 1 68 68 CYS N N 15 114.694 0.000 . 1 . . . A 68 CYS N . 25874 1 472 . 1 1 69 69 HIS H H 1 6.901 0.003 . 1 . . . A 69 HIS H . 25874 1 473 . 1 1 69 69 HIS HA H 1 2.740 0.001 . 1 . . . A 69 HIS HA . 25874 1 474 . 1 1 69 69 HIS HB2 H 1 0.966 0.002 . 2 . . . A 69 HIS HB2 . 25874 1 475 . 1 1 69 69 HIS HB3 H 1 1.224 0.002 . 2 . . . A 69 HIS HB3 . 25874 1 476 . 1 1 69 69 HIS HD1 H 1 8.916 0.002 . 1 . . . A 69 HIS HD1 . 25874 1 477 . 1 1 69 69 HIS HD2 H 1 0.726 0.001 . 1 . . . A 69 HIS HD2 . 25874 1 478 . 1 1 69 69 HIS HE1 H 1 0.871 0.002 . 1 . . . A 69 HIS HE1 . 25874 1 479 . 1 1 69 69 HIS N N 15 117.752 0.000 . 1 . . . A 69 HIS N . 25874 1 480 . 1 1 69 69 HIS ND1 N 15 166.513 0.000 . 1 . . . A 69 HIS ND1 . 25874 1 481 . 1 1 70 70 LYS H H 1 7.214 0.003 . 1 . . . A 70 LYS H . 25874 1 482 . 1 1 70 70 LYS HA H 1 4.240 0.002 . 1 . . . A 70 LYS HA . 25874 1 483 . 1 1 70 70 LYS HB2 H 1 1.618 0.004 . 2 . . . A 70 LYS HB2 . 25874 1 484 . 1 1 70 70 LYS HG2 H 1 1.105 0.001 . 2 . . . A 70 LYS HG2 . 25874 1 485 . 1 1 70 70 LYS HG3 H 1 1.145 0.001 . 2 . . . A 70 LYS HG3 . 25874 1 486 . 1 1 70 70 LYS HD2 H 1 1.562 0.000 . 2 . . . A 70 LYS HD2 . 25874 1 487 . 1 1 70 70 LYS HE2 H 1 2.938 0.000 . 2 . . . A 70 LYS HE2 . 25874 1 488 . 1 1 70 70 LYS N N 15 123.740 0.000 . 1 . . . A 70 LYS N . 25874 1 489 . 1 1 71 71 LYS H H 1 7.858 0.009 . 1 . . . A 71 LYS H . 25874 1 490 . 1 1 71 71 LYS HA H 1 3.908 0.002 . 1 . . . A 71 LYS HA . 25874 1 491 . 1 1 71 71 LYS HB2 H 1 1.489 0.001 . 2 . . . A 71 LYS HB2 . 25874 1 492 . 1 1 71 71 LYS HB3 H 1 1.609 0.002 . 2 . . . A 71 LYS HB3 . 25874 1 493 . 1 1 71 71 LYS HG2 H 1 1.188 0.002 . 2 . . . A 71 LYS HG2 . 25874 1 494 . 1 1 71 71 LYS HD2 H 1 1.450 0.001 . 2 . . . A 71 LYS HD2 . 25874 1 495 . 1 1 71 71 LYS N N 15 128.613 0.020 . 1 . . . A 71 LYS N . 25874 1 496 . 2 2 1 1 HEM HAD H 1 3.654 0.002 . 2 . . . . 130 HEM HA62 . 25874 1 497 . 2 2 1 1 HEM HADA H 1 4.307 0.005 . 2 . . . . 130 HEM HA63 . 25874 1 498 . 2 2 1 1 HEM HAA H 1 3.895 0.002 . 2 . . . . 130 HEM HA72 . 25874 1 499 . 2 2 1 1 HEM HAAA H 1 3.935 0.003 . 2 . . . . 130 HEM HA73 . 25874 1 500 . 2 2 1 1 HEM HHC H 1 9.603 0.002 . 1 . . . . 130 HEM HAM . 25874 1 501 . 2 2 1 1 HEM HBD H 1 2.577 0.003 . 2 . . . . 130 HEM HB62 . 25874 1 502 . 2 2 1 1 HEM HBDA H 1 3.199 0.006 . 2 . . . . 130 HEM HB63 . 25874 1 503 . 2 2 1 1 HEM HBA H 1 2.960 0.002 . 2 . . . . 130 HEM HB72 . 25874 1 504 . 2 2 1 1 HEM HBAA H 1 2.924 0.003 . 2 . . . . 130 HEM HB73 . 25874 1 505 . 2 2 1 1 HEM HHD H 1 9.176 0.001 . 1 . . . . 130 HEM HBM . 25874 1 506 . 2 2 1 1 HEM HHB H 1 9.427 0.000 . 1 . . . . 130 HEM HDM . 25874 1 507 . 2 2 1 1 HEM HHA H 1 9.229 0.001 . 1 . . . . 130 HEM HGM . 25874 1 508 . 2 2 1 1 HEM HAB H 1 6.272 0.003 . 1 . . . . 130 HEM HT2A . 25874 1 509 . 2 2 1 1 HEM HAC H 1 6.271 0.028 . 1 . . . . 130 HEM HT4A . 25874 1 510 . 2 2 1 1 HEM HMB H 1 3.493 0.001 . 1 . . . . 130 HEM QM1 . 25874 1 511 . 2 2 1 1 HEM HMBA H 1 3.493 0.001 . 1 . . . . 130 HEM QM1 . 25874 1 512 . 2 2 1 1 HEM HMBB H 1 3.493 0.001 . 1 . . . . 130 HEM QM1 . 25874 1 513 . 2 2 1 1 HEM HMC H 1 3.518 0.002 . 1 . . . . 130 HEM QM3 . 25874 1 514 . 2 2 1 1 HEM HMCA H 1 3.518 0.002 . 1 . . . . 130 HEM QM3 . 25874 1 515 . 2 2 1 1 HEM HMCB H 1 3.518 0.002 . 1 . . . . 130 HEM QM3 . 25874 1 516 . 2 2 1 1 HEM HMD H 1 2.735 0.001 . 1 . . . . 130 HEM QM5 . 25874 1 517 . 2 2 1 1 HEM HMDA H 1 2.735 0.001 . 1 . . . . 130 HEM QM5 . 25874 1 518 . 2 2 1 1 HEM HMDB H 1 2.735 0.001 . 1 . . . . 130 HEM QM5 . 25874 1 519 . 2 2 1 1 HEM HMA H 1 3.284 0.002 . 1 . . . . 130 HEM QM8 . 25874 1 520 . 2 2 1 1 HEM HMAA H 1 3.284 0.002 . 1 . . . . 130 HEM QM8 . 25874 1 521 . 2 2 1 1 HEM HMAB H 1 3.284 0.002 . 1 . . . . 130 HEM QM8 . 25874 1 522 . 2 2 1 1 HEM HBB H 1 2.069 0.010 . 1 . . . . 130 HEM QT2 . 25874 1 523 . 2 2 1 1 HEM HBBA H 1 2.069 0.010 . 1 . . . . 130 HEM QT2 . 25874 1 524 . 2 2 1 1 HEM HBC H 1 1.709 0.002 . 1 . . . . 130 HEM QT4 . 25874 1 525 . 2 2 1 1 HEM HBCA H 1 1.709 0.002 . 1 . . . . 130 HEM QT4 . 25874 1 526 . 3 2 1 1 HEM HAD H 1 3.760 0.003 . 2 . . . . 154 HEM HA62 . 25874 1 527 . 3 2 1 1 HEM HADA H 1 4.130 0.007 . 2 . . . . 154 HEM HA63 . 25874 1 528 . 3 2 1 1 HEM HAA H 1 4.112 0.000 . 2 . . . . 154 HEM HA72 . 25874 1 529 . 3 2 1 1 HEM HAAA H 1 4.163 0.000 . 2 . . . . 154 HEM HA73 . 25874 1 530 . 3 2 1 1 HEM HHC H 1 10.484 0.002 . 1 . . . . 154 HEM HAM . 25874 1 531 . 3 2 1 1 HEM HBD H 1 2.742 0.002 . 2 . . . . 154 HEM HB62 . 25874 1 532 . 3 2 1 1 HEM HBDA H 1 2.913 0.002 . 2 . . . . 154 HEM HB63 . 25874 1 533 . 3 2 1 1 HEM HBA H 1 3.196 0.002 . 2 . . . . 154 HEM HB72 . 25874 1 534 . 3 2 1 1 HEM HHD H 1 9.796 0.001 . 1 . . . . 154 HEM HBM . 25874 1 535 . 3 2 1 1 HEM HHB H 1 10.159 0.002 . 1 . . . . 154 HEM HDM . 25874 1 536 . 3 2 1 1 HEM HHA H 1 9.393 0.002 . 1 . . . . 154 HEM HGM . 25874 1 537 . 3 2 1 1 HEM HAB H 1 6.750 0.002 . 1 . . . . 154 HEM HT2A . 25874 1 538 . 3 2 1 1 HEM HAC H 1 6.537 0.001 . 1 . . . . 154 HEM HT4A . 25874 1 539 . 3 2 1 1 HEM HMB H 1 4.326 0.003 . 1 . . . . 154 HEM QM1 . 25874 1 540 . 3 2 1 1 HEM HMBA H 1 4.326 0.003 . 1 . . . . 154 HEM QM1 . 25874 1 541 . 3 2 1 1 HEM HMBB H 1 4.326 0.003 . 1 . . . . 154 HEM QM1 . 25874 1 542 . 3 2 1 1 HEM HMC H 1 4.085 0.003 . 1 . . . . 154 HEM QM3 . 25874 1 543 . 3 2 1 1 HEM HMCA H 1 4.085 0.003 . 1 . . . . 154 HEM QM3 . 25874 1 544 . 3 2 1 1 HEM HMCB H 1 4.085 0.003 . 1 . . . . 154 HEM QM3 . 25874 1 545 . 3 2 1 1 HEM HMD H 1 3.448 0.002 . 1 . . . . 154 HEM QM5 . 25874 1 546 . 3 2 1 1 HEM HMDA H 1 3.448 0.002 . 1 . . . . 154 HEM QM5 . 25874 1 547 . 3 2 1 1 HEM HMDB H 1 3.448 0.002 . 1 . . . . 154 HEM QM5 . 25874 1 548 . 3 2 1 1 HEM HMA H 1 3.829 0.002 . 1 . . . . 154 HEM QM8 . 25874 1 549 . 3 2 1 1 HEM HMAA H 1 3.829 0.002 . 1 . . . . 154 HEM QM8 . 25874 1 550 . 3 2 1 1 HEM HMAB H 1 3.829 0.002 . 1 . . . . 154 HEM QM8 . 25874 1 551 . 3 2 1 1 HEM HBB H 1 1.609 0.002 . 1 . . . . 154 HEM QT2 . 25874 1 552 . 3 2 1 1 HEM HBBA H 1 1.609 0.002 . 1 . . . . 154 HEM QT2 . 25874 1 553 . 3 2 1 1 HEM HBC H 1 2.923 0.003 . 1 . . . . 154 HEM QT4 . 25874 1 554 . 3 2 1 1 HEM HBCA H 1 2.923 0.003 . 1 . . . . 154 HEM QT4 . 25874 1 555 . 4 2 1 1 HEM HAD H 1 3.807 0.002 . 2 . . . . 168 HEM HA62 . 25874 1 556 . 4 2 1 1 HEM HADA H 1 4.167 0.000 . 2 . . . . 168 HEM HA63 . 25874 1 557 . 4 2 1 1 HEM HAA H 1 4.448 0.001 . 2 . . . . 168 HEM HA72 . 25874 1 558 . 4 2 1 1 HEM HAAA H 1 3.942 0.002 . 2 . . . . 168 HEM HA73 . 25874 1 559 . 4 2 1 1 HEM HHC H 1 8.974 0.002 . 1 . . . . 168 HEM HAM . 25874 1 560 . 4 2 1 1 HEM HBD H 1 3.017 0.001 . 2 . . . . 168 HEM HB62 . 25874 1 561 . 4 2 1 1 HEM HBDA H 1 3.270 0.002 . 2 . . . . 168 HEM HB63 . 25874 1 562 . 4 2 1 1 HEM HBA H 1 3.063 0.002 . 2 . . . . 168 HEM HB72 . 25874 1 563 . 4 2 1 1 HEM HBAA H 1 3.472 0.003 . 2 . . . . 168 HEM HB73 . 25874 1 564 . 4 2 1 1 HEM HHD H 1 9.244 0.001 . 1 . . . . 168 HEM HBM . 25874 1 565 . 4 2 1 1 HEM HHB H 1 9.308 0.001 . 1 . . . . 168 HEM HDM . 25874 1 566 . 4 2 1 1 HEM HHA H 1 9.475 0.002 . 1 . . . . 168 HEM HGM . 25874 1 567 . 4 2 1 1 HEM HAB H 1 5.956 0.002 . 1 . . . . 168 HEM HT2A . 25874 1 568 . 4 2 1 1 HEM HAC H 1 6.225 0.002 . 1 . . . . 168 HEM HT4A . 25874 1 569 . 4 2 1 1 HEM HMB H 1 3.532 0.001 . 1 . . . . 168 HEM QM1 . 25874 1 570 . 4 2 1 1 HEM HMBA H 1 3.532 0.001 . 1 . . . . 168 HEM QM1 . 25874 1 571 . 4 2 1 1 HEM HMBB H 1 3.532 0.001 . 1 . . . . 168 HEM QM1 . 25874 1 572 . 4 2 1 1 HEM HMC H 1 2.976 0.001 . 1 . . . . 168 HEM QM3 . 25874 1 573 . 4 2 1 1 HEM HMCA H 1 2.976 0.001 . 1 . . . . 168 HEM QM3 . 25874 1 574 . 4 2 1 1 HEM HMCB H 1 2.976 0.001 . 1 . . . . 168 HEM QM3 . 25874 1 575 . 4 2 1 1 HEM HMD H 1 3.450 0.001 . 1 . . . . 168 HEM QM5 . 25874 1 576 . 4 2 1 1 HEM HMDA H 1 3.450 0.001 . 1 . . . . 168 HEM QM5 . 25874 1 577 . 4 2 1 1 HEM HMDB H 1 3.450 0.001 . 1 . . . . 168 HEM QM5 . 25874 1 578 . 4 2 1 1 HEM HMA H 1 3.325 0.063 . 1 . . . . 168 HEM QM8 . 25874 1 579 . 4 2 1 1 HEM HMAA H 1 3.325 0.063 . 1 . . . . 168 HEM QM8 . 25874 1 580 . 4 2 1 1 HEM HMAB H 1 3.325 0.063 . 1 . . . . 168 HEM QM8 . 25874 1 581 . 4 2 1 1 HEM HBB H 1 1.983 0.003 . 1 . . . . 168 HEM QT2 . 25874 1 582 . 4 2 1 1 HEM HBBA H 1 1.983 0.003 . 1 . . . . 168 HEM QT2 . 25874 1 583 . 4 2 1 1 HEM HBC H 1 1.501 0.001 . 1 . . . . 168 HEM QT4 . 25874 1 584 . 4 2 1 1 HEM HBCA H 1 1.501 0.001 . 1 . . . . 168 HEM QT4 . 25874 1 stop_ save_