data_50649 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50649 _Entry.Title ; 1H, 13C, and 15N backbone chemical shift assignments of yeast sulfhydryl oxidase Erv1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-15 _Entry.Accession_date 2020-12-15 _Entry.Last_release_date 2020-12-15 _Entry.Original_release_date 2020-12-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Alexander Volkov . N. . . 50649 2 Esra Peker . . . . 50649 3 Jan Riemer . . . . 50649 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50649 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 265 50649 '15N chemical shifts' 84 50649 '1H chemical shifts' 83 50649 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 . . 2021-05-21 . original BMRB . 50649 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50649 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33971209 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Erv1 and cytochrome c mediate rapid electron transfer via a collision-type interaction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2021 _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 Esra Peker . . . . 50649 1 2 Alican Erdogan . . . . 50649 1 3 Alexander Volkov . N. . . 50649 1 4 Jan Riemer . . . . 50649 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50649 _Assembly.ID 1 _Assembly.Name Erv1 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 Erv1 1 $entity_1 . . yes native no no . . . 50649 1 2 FAD 2 $entity_FAD . . no native no no . . . 50649 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 48 48 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . . . 50649 1 2 disulfide single . 1 . 1 CYS 77 77 SG . 1 . 1 CYS 94 94 SG . . . . . . . . . . . . 50649 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50649 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MPPDVEQLGRSSWTLLHSVA ASYPAQPTDQQKGEMKQFLN IFSHIYPCNWCAKDFEKYIR ENAPQVESREELGRWMCEAH NKVNKKLRKPKFDCNFWEKR WKDGWDELEHHHHHH ; _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 115 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . MET . 50649 1 2 . PRO . 50649 1 3 . PRO . 50649 1 4 . ASP . 50649 1 5 . VAL . 50649 1 6 . GLU . 50649 1 7 . GLN . 50649 1 8 . LEU . 50649 1 9 . GLY . 50649 1 10 . ARG . 50649 1 11 . SER . 50649 1 12 . SER . 50649 1 13 . TRP . 50649 1 14 . THR . 50649 1 15 . LEU . 50649 1 16 . LEU . 50649 1 17 . HIS . 50649 1 18 . SER . 50649 1 19 . VAL . 50649 1 20 . ALA . 50649 1 21 . ALA . 50649 1 22 . SER . 50649 1 23 . TYR . 50649 1 24 . PRO . 50649 1 25 . ALA . 50649 1 26 . GLN . 50649 1 27 . PRO . 50649 1 28 . THR . 50649 1 29 . ASP . 50649 1 30 . GLN . 50649 1 31 . GLN . 50649 1 32 . LYS . 50649 1 33 . GLY . 50649 1 34 . GLU . 50649 1 35 . MET . 50649 1 36 . LYS . 50649 1 37 . GLN . 50649 1 38 . PHE . 50649 1 39 . LEU . 50649 1 40 . ASN . 50649 1 41 . ILE . 50649 1 42 . PHE . 50649 1 43 . SER . 50649 1 44 . HIS . 50649 1 45 . ILE . 50649 1 46 . TYR . 50649 1 47 . PRO . 50649 1 48 . CYS . 50649 1 49 . ASN . 50649 1 50 . TRP . 50649 1 51 . CYS . 50649 1 52 . ALA . 50649 1 53 . LYS . 50649 1 54 . ASP . 50649 1 55 . PHE . 50649 1 56 . GLU . 50649 1 57 . LYS . 50649 1 58 . TYR . 50649 1 59 . ILE . 50649 1 60 . ARG . 50649 1 61 . GLU . 50649 1 62 . ASN . 50649 1 63 . ALA . 50649 1 64 . PRO . 50649 1 65 . GLN . 50649 1 66 . VAL . 50649 1 67 . GLU . 50649 1 68 . SER . 50649 1 69 . ARG . 50649 1 70 . GLU . 50649 1 71 . GLU . 50649 1 72 . LEU . 50649 1 73 . GLY . 50649 1 74 . ARG . 50649 1 75 . TRP . 50649 1 76 . MET . 50649 1 77 . CYS . 50649 1 78 . GLU . 50649 1 79 . ALA . 50649 1 80 . HIS . 50649 1 81 . ASN . 50649 1 82 . LYS . 50649 1 83 . VAL . 50649 1 84 . ASN . 50649 1 85 . LYS . 50649 1 86 . LYS . 50649 1 87 . LEU . 50649 1 88 . ARG . 50649 1 89 . LYS . 50649 1 90 . PRO . 50649 1 91 . LYS . 50649 1 92 . PHE . 50649 1 93 . ASP . 50649 1 94 . CYS . 50649 1 95 . ASN . 50649 1 96 . PHE . 50649 1 97 . TRP . 50649 1 98 . GLU . 50649 1 99 . LYS . 50649 1 100 . ARG . 50649 1 101 . TRP . 50649 1 102 . LYS . 50649 1 103 . ASP . 50649 1 104 . GLY . 50649 1 105 . TRP . 50649 1 106 . ASP . 50649 1 107 . GLU . 50649 1 108 . LEU . 50649 1 109 . GLU . 50649 1 110 . HIS . 50649 1 111 . HIS . 50649 1 112 . HIS . 50649 1 113 . HIS . 50649 1 114 . HIS . 50649 1 115 . HIS . 50649 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50649 1 . PRO 2 2 50649 1 . PRO 3 3 50649 1 . ASP 4 4 50649 1 . VAL 5 5 50649 1 . GLU 6 6 50649 1 . GLN 7 7 50649 1 . LEU 8 8 50649 1 . GLY 9 9 50649 1 . ARG 10 10 50649 1 . SER 11 11 50649 1 . SER 12 12 50649 1 . TRP 13 13 50649 1 . THR 14 14 50649 1 . LEU 15 15 50649 1 . LEU 16 16 50649 1 . HIS 17 17 50649 1 . SER 18 18 50649 1 . VAL 19 19 50649 1 . ALA 20 20 50649 1 . ALA 21 21 50649 1 . SER 22 22 50649 1 . TYR 23 23 50649 1 . PRO 24 24 50649 1 . ALA 25 25 50649 1 . GLN 26 26 50649 1 . PRO 27 27 50649 1 . THR 28 28 50649 1 . ASP 29 29 50649 1 . GLN 30 30 50649 1 . GLN 31 31 50649 1 . LYS 32 32 50649 1 . GLY 33 33 50649 1 . GLU 34 34 50649 1 . MET 35 35 50649 1 . LYS 36 36 50649 1 . GLN 37 37 50649 1 . PHE 38 38 50649 1 . LEU 39 39 50649 1 . ASN 40 40 50649 1 . ILE 41 41 50649 1 . PHE 42 42 50649 1 . SER 43 43 50649 1 . HIS 44 44 50649 1 . ILE 45 45 50649 1 . TYR 46 46 50649 1 . PRO 47 47 50649 1 . CYS 48 48 50649 1 . ASN 49 49 50649 1 . TRP 50 50 50649 1 . CYS 51 51 50649 1 . ALA 52 52 50649 1 . LYS 53 53 50649 1 . ASP 54 54 50649 1 . PHE 55 55 50649 1 . GLU 56 56 50649 1 . LYS 57 57 50649 1 . TYR 58 58 50649 1 . ILE 59 59 50649 1 . ARG 60 60 50649 1 . GLU 61 61 50649 1 . ASN 62 62 50649 1 . ALA 63 63 50649 1 . PRO 64 64 50649 1 . GLN 65 65 50649 1 . VAL 66 66 50649 1 . GLU 67 67 50649 1 . SER 68 68 50649 1 . ARG 69 69 50649 1 . GLU 70 70 50649 1 . GLU 71 71 50649 1 . LEU 72 72 50649 1 . GLY 73 73 50649 1 . ARG 74 74 50649 1 . TRP 75 75 50649 1 . MET 76 76 50649 1 . CYS 77 77 50649 1 . GLU 78 78 50649 1 . ALA 79 79 50649 1 . HIS 80 80 50649 1 . ASN 81 81 50649 1 . LYS 82 82 50649 1 . VAL 83 83 50649 1 . ASN 84 84 50649 1 . LYS 85 85 50649 1 . LYS 86 86 50649 1 . LEU 87 87 50649 1 . ARG 88 88 50649 1 . LYS 89 89 50649 1 . PRO 90 90 50649 1 . LYS 91 91 50649 1 . PHE 92 92 50649 1 . ASP 93 93 50649 1 . CYS 94 94 50649 1 . ASN 95 95 50649 1 . PHE 96 96 50649 1 . TRP 97 97 50649 1 . GLU 98 98 50649 1 . LYS 99 99 50649 1 . ARG 100 100 50649 1 . TRP 101 101 50649 1 . LYS 102 102 50649 1 . ASP 103 103 50649 1 . GLY 104 104 50649 1 . TRP 105 105 50649 1 . ASP 106 106 50649 1 . GLU 107 107 50649 1 . LEU 108 108 50649 1 . GLU 109 109 50649 1 . HIS 110 110 50649 1 . HIS 111 111 50649 1 . HIS 112 112 50649 1 . HIS 113 113 50649 1 . HIS 114 114 50649 1 . HIS 115 115 50649 1 stop_ save_ save_entity_FAD _Entity.Sf_category entity _Entity.Sf_framecode entity_FAD _Entity.Entry_ID 50649 _Entity.ID 2 _Entity.BMRB_code FAD _Entity.Name entity_FAD _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 FAD _Entity.Nonpolymer_comp_label $chem_comp_FAD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _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 785.550 _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 'FLAVIN-ADENINE DINUCLEOTIDE' BMRB 50649 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FLAVIN-ADENINE DINUCLEOTIDE' BMRB 50649 2 FAD 'Three letter code' 50649 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 FAD $chem_comp_FAD 50649 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50649 _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 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 50649 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50649 _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 . . . plasmid . . pET24a(+) . . . 50649 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FAD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FAD _Chem_comp.Entry_ID 50649 _Chem_comp.ID FAD _Chem_comp.Provenance PDB _Chem_comp.Name 'FLAVIN-ADENINE DINUCLEOTIDE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FAD _Chem_comp.PDB_code FAD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FAD _Chem_comp.Number_atoms_all 86 _Chem_comp.Number_atoms_nh 53 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C27 H33 N9 O15 P2' _Chem_comp.Formula_weight 785.550 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B4V _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C ; SMILES_CANONICAL CACTVS 3.341 50649 FAD Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C SMILES CACTVS 3.341 50649 FAD Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 50649 FAD ; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50649 FAD ; InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 ; InChI InChI 1.03 50649 FAD O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C SMILES ACDLabs 10.04 50649 FAD VWWQXMAJTJZDQX-UYBVJOGSSA-N InChIKey InChI 1.03 50649 FAD 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 ; [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 50649 FAD ; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50649 FAD 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 PA PA PA AP . P . . R 0 . . . 1 N N . . . . 21.838 . 0.805 . 23.170 . -1.648 -0.629 -3.229 1 . 50649 FAD O1A O1A O1A AO1 . O . . N 0 . . . 1 N N . . . . 21.303 . -0.519 . 22.722 . -3.035 -1.088 -2.992 2 . 50649 FAD O2A O2A O2A AO2 . O . . N 0 . . . 1 N N . . . . 21.242 . 1.938 . 22.745 . -0.678 -1.906 -3.378 3 . 50649 FAD O5B O5B O5B AO5* . O . . N 0 . . . 1 N N . . . . 21.519 . 0.682 . 24.644 . -1.595 0.245 -4.580 4 . 50649 FAD C5B C5B C5B AC5* . C . . N 0 . . . 1 N N . . . . 21.897 . 1.643 . 25.685 . -2.036 -0.605 -5.640 5 . 50649 FAD C4B C4B C4B AC4* . C . . R 0 . . . 1 N N . . . . 20.997 . 1.330 . 26.945 . -2.009 0.169 -6.959 6 . 50649 FAD O4B O4B O4B AO4* . O . . N 0 . . . 1 N N . . . . 21.460 . 2.224 . 28.053 . -0.665 0.583 -7.256 7 . 50649 FAD C3B C3B C3B AC3* . C . . S 0 . . . 1 N N . . . . 19.460 . 1.622 . 26.806 . -2.476 -0.741 -8.111 8 . 50649 FAD O3B O3B O3B AO3* . O . . N 0 . . . 1 N N . . . . 18.671 . 0.579 . 27.290 . -3.639 -0.203 -8.744 9 . 50649 FAD C2B C2B C2B AC2* . C . . R 0 . . . 1 N N . . . . 19.298 . 2.973 . 27.574 . -1.277 -0.748 -9.095 10 . 50649 FAD O2B O2B O2B AO2* . O . . N 0 . . . 1 N N . . . . 18.004 . 3.122 . 28.103 . -1.728 -0.672 -10.449 11 . 50649 FAD C1B C1B C1B AC1* . C . . R 0 . . . 1 N N . . . . 20.276 . 2.783 . 28.699 . -0.518 0.541 -8.692 12 . 50649 FAD N9A N9A N9A AN9 . N . . N 0 . . . 1 Y N . . . . 20.801 . 4.020 . 29.267 . 0.895 0.449 -9.063 13 . 50649 FAD C8A C8A C8A AC8 . C . . N 0 . . . 1 Y N . . . . 21.154 . 5.153 . 28.575 . 1.889 -0.118 -8.322 14 . 50649 FAD N7A N7A N7A AN7 . N . . N 0 . . . 1 Y N . . . . 21.668 . 6.097 . 29.360 . 3.023 -0.024 -8.953 15 . 50649 FAD C5A C5A C5A AC5 . C . . N 0 . . . 1 Y N . . . . 21.563 . 5.585 . 30.631 . 2.830 0.606 -10.136 16 . 50649 FAD C6A C6A C6A AC6 . C . . N 0 . . . 1 Y N . . . . 21.927 . 6.147 . 31.932 . 3.663 0.979 -11.205 17 . 50649 FAD N6A N6A N6A AN6 . N . . N 0 . . . 1 N N . . . . 22.352 . 7.373 . 32.098 . 5.018 0.698 -11.178 18 . 50649 FAD N1A N1A N1A AN1 . N . . N 0 . . . 1 Y N . . . . 21.585 . 5.362 . 32.997 . 3.119 1.607 -12.242 19 . 50649 FAD C2A C2A C2A AC2 . C . . N 0 . . . 1 Y N . . . . 21.028 . 4.127 . 32.847 . 1.827 1.878 -12.277 20 . 50649 FAD N3A N3A N3A AN3 . N . . N 0 . . . 1 Y N . . . . 20.758 . 3.492 . 31.695 . 1.010 1.549 -11.299 21 . 50649 FAD C4A C4A C4A AC4 . C . . N 0 . . . 1 Y N . . . . 21.094 . 4.244 . 30.607 . 1.462 0.914 -10.223 22 . 50649 FAD N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 21.113 . -2.231 . 14.334 . -1.933 0.360 8.321 23 . 50649 FAD C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 21.370 . -3.317 . 13.619 . -2.802 1.033 9.070 24 . 50649 FAD O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 22.472 . -3.795 . 13.558 . -3.970 1.043 8.721 25 . 50649 FAD N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 20.335 . -4.062 . 12.992 . -2.474 1.701 10.185 26 . 50649 FAD C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 19.064 . -3.545 . 12.870 . -1.197 1.734 10.634 27 . 50649 FAD O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 18.201 . -4.199 . 12.324 . -0.897 2.340 11.644 28 . 50649 FAD C4X C4X C4X C4A . C . . N 0 . . . 1 N N . . . . 18.842 . -2.220 . 13.431 . -0.184 1.003 9.842 29 . 50649 FAD N5 N5 N5 N5 . N . . N 0 . . . 1 N N . . . . 17.621 . -1.643 . 13.324 . 1.078 0.968 10.185 30 . 50649 FAD C5X C5X C5X C5A . C . . N 0 . . . 1 Y N . . . . 17.401 . -0.507 . 14.054 . 1.969 0.295 9.446 31 . 50649 FAD C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 16.092 . 0.030 . 14.034 . 3.324 0.270 9.833 32 . 50649 FAD C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 15.729 . 1.049 . 14.879 . 4.232 -0.412 9.082 33 . 50649 FAD C7M C7M C7M C7M . C . . N 0 . . . 1 N N . . . . 14.319 . 1.587 . 14.859 . 5.679 -0.434 9.502 34 . 50649 FAD C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 16.666 . 1.547 . 15.852 . 3.841 -1.085 7.930 35 . 50649 FAD C8M C8M C8M C8M . C . . N 0 . . . 1 N N . . . . 16.334 . 2.718 . 16.739 . 4.866 -1.832 7.116 36 . 50649 FAD C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 17.942 . 0.981 . 15.928 . 2.523 -1.082 7.529 37 . 50649 FAD C9A C9A C9A C9A . C . . N 0 . . . 1 Y N . . . . 18.331 . 0.020 . 14.992 . 1.572 -0.393 8.278 38 . 50649 FAD N10 N10 N10 N10 . N . . N 0 . . . 1 N N . . . . 19.633 . -0.566 . 14.994 . 0.253 -0.382 7.877 39 . 50649 FAD C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 19.892 . -1.653 . 14.271 . -0.649 0.301 8.634 40 . 50649 FAD C1' C1' C1' C1* . C . . N 0 . . . 1 N N . . . . 20.685 . 0.069 . 15.813 . -0.168 -1.093 6.668 41 . 50649 FAD C2' C2' C2' C2* . C . . S 0 . . . 1 N N . . . . 21.054 . -0.797 . 17.045 . -0.070 -0.153 5.464 42 . 50649 FAD O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 19.858 . -1.073 . 17.768 . -0.919 0.977 5.673 43 . 50649 FAD C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 21.986 . 0.046 . 17.903 . -0.511 -0.895 4.201 44 . 50649 FAD O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 23.172 . 0.294 . 17.145 . 0.337 -2.026 3.992 45 . 50649 FAD C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 22.378 . -0.732 . 19.167 . -0.413 0.044 2.997 46 . 50649 FAD O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 21.231 . -1.036 . 19.962 . -1.262 1.174 3.206 47 . 50649 FAD C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 23.375 . 0.117 . 19.918 . -0.854 -0.697 1.734 48 . 50649 FAD O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 23.884 . -0.652 . 21.183 . -0.763 0.179 0.610 49 . 50649 FAD P P P P . P . . R 0 . . . 1 N N . . . . 24.507 . 0.103 . 22.345 . -1.239 -0.662 -0.677 50 . 50649 FAD O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 24.982 . -0.991 . 23.309 . -0.354 -1.835 -0.853 51 . 50649 FAD O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 25.437 . 1.054 . 21.950 . -2.754 -1.160 -0.462 52 . 50649 FAD O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 23.473 . 0.866 . 23.032 . -1.161 0.270 -1.987 53 . 50649 FAD HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 21.581 . 2.778 . 23.029 . 0.212 -1.564 -3.531 54 . 50649 FAD H51A H51A H51A AH51 . H . . N 0 . . . 0 N N . . . . 22.988 . 1.637 . 25.912 . -1.374 -1.468 -5.712 55 . 50649 FAD H52A H52A H52A AH52 . H . . N 0 . . . 0 N N . . . . 21.828 . 2.704 . 25.349 . -3.052 -0.942 -5.437 56 . 50649 FAD H4B H4B H4B AH4* . H . . N 0 . . . 1 N N . . . . 21.108 . 0.232 . 27.108 . -2.659 1.041 -6.890 57 . 50649 FAD H3B H3B H3B AH3* . H . . N 0 . . . 1 N N . . . . 19.108 . 1.700 . 25.750 . -2.674 -1.748 -7.744 58 . 50649 FAD HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 N N . . . . 17.741 . 0.755 . 27.205 . -3.845 -0.782 -9.490 59 . 50649 FAD H2B H2B H2B AH2* . H . . N 0 . . . 1 N N . . . . 19.466 . 3.869 . 26.932 . -0.653 -1.630 -8.944 60 . 50649 FAD HO2A HO2A HO2A AHO2 . H . . N 0 . . . 0 N N . . . . 17.905 . 3.943 . 28.570 . -2.190 -1.501 -10.636 61 . 50649 FAD H1B H1B H1B AH1* . H . . N 0 . . . 1 N N . . . . 19.760 . 2.196 . 29.494 . -0.978 1.416 -9.150 62 . 50649 FAD H8A H8A H8A AH8 . H . . N 0 . . . 1 N N . . . . 21.035 . 5.292 . 27.487 . 1.754 -0.577 -7.354 63 . 50649 FAD H61A H61A H61A AH61 . H . . N 0 . . . 0 N N . . . . 22.605 . 7.764 . 33.004 . 5.582 0.960 -11.922 64 . 50649 FAD H62A H62A H62A AH62 . H . . N 0 . . . 0 N N . . . . 21.653 . 7.992 . 31.686 . 5.403 0.239 -10.415 65 . 50649 FAD H2A H2A H2A AH2 . H . . N 0 . . . 1 N N . . . . 20.764 . 3.576 . 33.766 . 1.427 2.391 -13.139 66 . 50649 FAD HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 20.509 . -4.995 . 12.618 . -3.164 2.169 10.679 67 . 50649 FAD H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 15.330 . -0.358 . 13.337 . 3.641 0.792 10.723 68 . 50649 FAD HM71 HM71 HM71 1HM7 . H . . N 0 . . . 0 N N . . . . 14.024 . 2.414 . 15.545 . 5.853 -1.285 10.162 69 . 50649 FAD HM72 HM72 HM72 2HM7 . H . . N 0 . . . 0 N N . . . . 14.074 . 1.892 . 13.815 . 6.313 -0.523 8.620 70 . 50649 FAD HM73 HM73 HM73 3HM7 . H . . N 0 . . . 0 N N . . . . 13.616 . 0.735 . 15.013 . 5.919 0.488 10.030 71 . 50649 FAD HM81 HM81 HM81 1HM8 . H . . N 0 . . . 0 N N . . . . 17.059 . 3.103 . 17.492 . 5.285 -1.167 6.361 72 . 50649 FAD HM82 HM82 HM82 2HM8 . H . . N 0 . . . 0 N N . . . . 16.034 . 3.569 . 16.084 . 5.662 -2.185 7.772 73 . 50649 FAD HM83 HM83 HM83 3HM8 . H . . N 0 . . . 0 N N . . . . 15.380 . 2.487 . 17.268 . 4.393 -2.684 6.628 74 . 50649 FAD H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 18.639 . 1.291 . 16.723 . 2.228 -1.609 6.634 75 . 50649 FAD H1'1 H1'1 H1'1 1H1* . H . . N 0 . . . 0 N N . . . . 21.585 . 0.310 . 15.201 . 0.478 -1.955 6.508 76 . 50649 FAD H1'2 H1'2 H1'2 2H1* . H . . N 0 . . . 0 N N . . . . 20.396 . 1.103 . 16.114 . -1.198 -1.428 6.784 77 . 50649 FAD H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 21.540 . -1.757 . 16.755 . 0.959 0.182 5.348 78 . 50649 FAD HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 20.084 . -1.603 . 18.522 . -1.819 0.637 5.771 79 . 50649 FAD H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 21.479 . 0.996 . 18.193 . -1.541 -1.231 4.317 80 . 50649 FAD HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 23.753 . 0.820 . 17.680 . 1.237 -1.686 3.894 81 . 50649 FAD H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 22.834 . -1.714 . 18.902 . 0.616 0.379 2.881 82 . 50649 FAD HO4' HO4' HO4' *HO4 . H . . N 0 . . . 0 N N . . . . 21.473 . -1.517 . 20.744 . -2.162 0.834 3.304 83 . 50649 FAD H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 24.215 . 0.451 . 19.265 . -0.207 -1.560 1.575 84 . 50649 FAD H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 22.960 . 1.119 . 20.176 . -1.884 -1.033 1.850 85 . 50649 FAD HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 25.826 . 1.526 . 22.676 . -3.296 -0.367 -0.351 86 . 50649 FAD 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 . DOUB PA O1A N N 1 . 50649 FAD 2 . SING PA O2A N N 2 . 50649 FAD 3 . SING PA O5B N N 3 . 50649 FAD 4 . SING PA O3P N N 4 . 50649 FAD 5 . SING O2A HOA2 N N 5 . 50649 FAD 6 . SING O5B C5B N N 6 . 50649 FAD 7 . SING C5B C4B N N 7 . 50649 FAD 8 . SING C5B H51A N N 8 . 50649 FAD 9 . SING C5B H52A N N 9 . 50649 FAD 10 . SING C4B O4B N N 10 . 50649 FAD 11 . SING C4B C3B N N 11 . 50649 FAD 12 . SING C4B H4B N N 12 . 50649 FAD 13 . SING O4B C1B N N 13 . 50649 FAD 14 . SING C3B O3B N N 14 . 50649 FAD 15 . SING C3B C2B N N 15 . 50649 FAD 16 . SING C3B H3B N N 16 . 50649 FAD 17 . SING O3B HO3A N N 17 . 50649 FAD 18 . SING C2B O2B N N 18 . 50649 FAD 19 . SING C2B C1B N N 19 . 50649 FAD 20 . SING C2B H2B N N 20 . 50649 FAD 21 . SING O2B HO2A N N 21 . 50649 FAD 22 . SING C1B N9A N N 22 . 50649 FAD 23 . SING C1B H1B N N 23 . 50649 FAD 24 . SING N9A C8A Y N 24 . 50649 FAD 25 . SING N9A C4A Y N 25 . 50649 FAD 26 . DOUB C8A N7A Y N 26 . 50649 FAD 27 . SING C8A H8A N N 27 . 50649 FAD 28 . SING N7A C5A Y N 28 . 50649 FAD 29 . SING C5A C6A Y N 29 . 50649 FAD 30 . DOUB C5A C4A Y N 30 . 50649 FAD 31 . SING C6A N6A N N 31 . 50649 FAD 32 . DOUB C6A N1A Y N 32 . 50649 FAD 33 . SING N6A H61A N N 33 . 50649 FAD 34 . SING N6A H62A N N 34 . 50649 FAD 35 . SING N1A C2A Y N 35 . 50649 FAD 36 . DOUB C2A N3A Y N 36 . 50649 FAD 37 . SING C2A H2A N N 37 . 50649 FAD 38 . SING N3A C4A Y N 38 . 50649 FAD 39 . SING N1 C2 N N 39 . 50649 FAD 40 . DOUB N1 C10 N N 40 . 50649 FAD 41 . DOUB C2 O2 N N 41 . 50649 FAD 42 . SING C2 N3 N N 42 . 50649 FAD 43 . SING N3 C4 N N 43 . 50649 FAD 44 . SING N3 HN3 N N 44 . 50649 FAD 45 . DOUB C4 O4 N N 45 . 50649 FAD 46 . SING C4 C4X N N 46 . 50649 FAD 47 . DOUB C4X N5 N N 47 . 50649 FAD 48 . SING C4X C10 N N 48 . 50649 FAD 49 . SING N5 C5X N N 49 . 50649 FAD 50 . DOUB C5X C6 Y N 50 . 50649 FAD 51 . SING C5X C9A Y N 51 . 50649 FAD 52 . SING C6 C7 Y N 52 . 50649 FAD 53 . SING C6 H6 N N 53 . 50649 FAD 54 . SING C7 C7M N N 54 . 50649 FAD 55 . DOUB C7 C8 Y N 55 . 50649 FAD 56 . SING C7M HM71 N N 56 . 50649 FAD 57 . SING C7M HM72 N N 57 . 50649 FAD 58 . SING C7M HM73 N N 58 . 50649 FAD 59 . SING C8 C8M N N 59 . 50649 FAD 60 . SING C8 C9 Y N 60 . 50649 FAD 61 . SING C8M HM81 N N 61 . 50649 FAD 62 . SING C8M HM82 N N 62 . 50649 FAD 63 . SING C8M HM83 N N 63 . 50649 FAD 64 . DOUB C9 C9A Y N 64 . 50649 FAD 65 . SING C9 H9 N N 65 . 50649 FAD 66 . SING C9A N10 N N 66 . 50649 FAD 67 . SING N10 C10 N N 67 . 50649 FAD 68 . SING N10 C1' N N 68 . 50649 FAD 69 . SING C1' C2' N N 69 . 50649 FAD 70 . SING C1' H1'1 N N 70 . 50649 FAD 71 . SING C1' H1'2 N N 71 . 50649 FAD 72 . SING C2' O2' N N 72 . 50649 FAD 73 . SING C2' C3' N N 73 . 50649 FAD 74 . SING C2' H2' N N 74 . 50649 FAD 75 . SING O2' HO2' N N 75 . 50649 FAD 76 . SING C3' O3' N N 76 . 50649 FAD 77 . SING C3' C4' N N 77 . 50649 FAD 78 . SING C3' H3' N N 78 . 50649 FAD 79 . SING O3' HO3' N N 79 . 50649 FAD 80 . SING C4' O4' N N 80 . 50649 FAD 81 . SING C4' C5' N N 81 . 50649 FAD 82 . SING C4' H4' N N 82 . 50649 FAD 83 . SING O4' HO4' N N 83 . 50649 FAD 84 . SING C5' O5' N N 84 . 50649 FAD 85 . SING C5' H5'1 N N 85 . 50649 FAD 86 . SING C5' H5'2 N N 86 . 50649 FAD 87 . SING O5' P N N 87 . 50649 FAD 88 . DOUB P O1P N N 88 . 50649 FAD 89 . SING P O2P N N 89 . 50649 FAD 90 . SING P O3P N N 90 . 50649 FAD 91 . SING O2P HOP2 N N 91 . 50649 FAD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50649 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 Erv1 '[U-100% 13C; U-100% 15N; U-95% 2H]' . . 1 $entity_1 . . 0.7 . . mM . . . . 50649 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50649 1 3 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 50649 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50649 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 28 . mM 50649 1 pH 6.0 . pH 50649 1 pressure 1 . atm 50649 1 temperature 298 . K 50649 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50649 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50649 1 processing . 50649 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50649 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50649 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50649 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50649 3 'data analysis' . 50649 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50649 _Software.ID 4 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50649 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50649 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name spectrometer1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50649 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50649 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50649 1 3 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50649 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50649 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50649 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50649 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50649 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50649 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50649 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50649 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 TROSY' . . . 50649 1 2 '3D HNCACB' . . . 50649 1 3 '3D HN(CO)CACB' . . . 50649 1 4 '3D HNCO' . . . 50649 1 5 '3D HN(CA)CO' . . . 50649 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50649 1 2 $software_2 . . 50649 1 3 $software_3 . . 50649 1 4 $software_4 . . 50649 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 11 11 SER C C 13 172.71 0.4 . 1 . . . . . 11 SER C . 50649 1 2 . 1 . 1 11 11 SER CA C 13 62.41 0.4 . 1 . . . . . 11 SER CA . 50649 1 3 . 1 . 1 12 12 SER H H 1 8.21 0.04 . 1 . . . . . 12 SER H . 50649 1 4 . 1 . 1 12 12 SER C C 13 173.59 0.4 . 1 . . . . . 12 SER C . 50649 1 5 . 1 . 1 12 12 SER CA C 13 63.35 0.4 . 1 . . . . . 12 SER CA . 50649 1 6 . 1 . 1 12 12 SER CB C 13 61.76 0.4 . 1 . . . . . 12 SER CB . 50649 1 7 . 1 . 1 12 12 SER N N 15 119.70 0.2 . 1 . . . . . 12 SER N . 50649 1 8 . 1 . 1 13 13 TRP H H 1 8.94 0.04 . 1 . . . . . 13 TRP H . 50649 1 9 . 1 . 1 13 13 TRP C C 13 175.12 0.4 . 1 . . . . . 13 TRP C . 50649 1 10 . 1 . 1 13 13 TRP CA C 13 59.64 0.4 . 1 . . . . . 13 TRP CA . 50649 1 11 . 1 . 1 13 13 TRP CB C 13 28.96 0.4 . 1 . . . . . 13 TRP CB . 50649 1 12 . 1 . 1 13 13 TRP N N 15 121.71 0.2 . 1 . . . . . 13 TRP N . 50649 1 13 . 1 . 1 14 14 THR H H 1 7.89 0.04 . 1 . . . . . 14 THR H . 50649 1 14 . 1 . 1 14 14 THR C C 13 174.09 0.4 . 1 . . . . . 14 THR C . 50649 1 15 . 1 . 1 14 14 THR CA C 13 66.57 0.4 . 1 . . . . . 14 THR CA . 50649 1 16 . 1 . 1 14 14 THR CB C 13 67.83 0.4 . 1 . . . . . 14 THR CB . 50649 1 17 . 1 . 1 14 14 THR N N 15 116.09 0.2 . 1 . . . . . 14 THR N . 50649 1 18 . 1 . 1 15 15 LEU H H 1 7.40 0.04 . 1 . . . . . 15 LEU H . 50649 1 19 . 1 . 1 15 15 LEU C C 13 174.58 0.4 . 1 . . . . . 15 LEU C . 50649 1 20 . 1 . 1 15 15 LEU CA C 13 58.22 0.4 . 1 . . . . . 15 LEU CA . 50649 1 21 . 1 . 1 15 15 LEU CB C 13 39.37 0.4 . 1 . . . . . 15 LEU CB . 50649 1 22 . 1 . 1 15 15 LEU N N 15 122.74 0.2 . 1 . . . . . 15 LEU N . 50649 1 23 . 1 . 1 16 16 LEU H H 1 8.29 0.04 . 1 . . . . . 16 LEU H . 50649 1 24 . 1 . 1 16 16 LEU CA C 13 58.37 0.4 . 1 . . . . . 16 LEU CA . 50649 1 25 . 1 . 1 16 16 LEU CB C 13 39.99 0.4 . 1 . . . . . 16 LEU CB . 50649 1 26 . 1 . 1 16 16 LEU N N 15 118.66 0.2 . 1 . . . . . 16 LEU N . 50649 1 27 . 1 . 1 18 18 SER C C 13 173.76 0.4 . 1 . . . . . 18 SER C . 50649 1 28 . 1 . 1 18 18 SER CA C 13 63.02 0.4 . 1 . . . . . 18 SER CA . 50649 1 29 . 1 . 1 18 18 SER CB C 13 62.06 0.4 . 1 . . . . . 18 SER CB . 50649 1 30 . 1 . 1 19 19 VAL H H 1 8.31 0.04 . 1 . . . . . 19 VAL H . 50649 1 31 . 1 . 1 19 19 VAL C C 13 175.40 0.4 . 1 . . . . . 19 VAL C . 50649 1 32 . 1 . 1 19 19 VAL CA C 13 65.66 0.4 . 1 . . . . . 19 VAL CA . 50649 1 33 . 1 . 1 19 19 VAL CB C 13 30.04 0.4 . 1 . . . . . 19 VAL CB . 50649 1 34 . 1 . 1 19 19 VAL N N 15 123.02 0.2 . 1 . . . . . 19 VAL N . 50649 1 35 . 1 . 1 20 20 ALA H H 1 7.34 0.04 . 1 . . . . . 20 ALA H . 50649 1 36 . 1 . 1 20 20 ALA C C 13 175.04 0.4 . 1 . . . . . 20 ALA C . 50649 1 37 . 1 . 1 20 20 ALA CA C 13 54.97 0.4 . 1 . . . . . 20 ALA CA . 50649 1 38 . 1 . 1 20 20 ALA CB C 13 16.98 0.4 . 1 . . . . . 20 ALA CB . 50649 1 39 . 1 . 1 20 20 ALA N N 15 121.27 0.2 . 1 . . . . . 20 ALA N . 50649 1 40 . 1 . 1 21 21 ALA H H 1 7.79 0.04 . 1 . . . . . 21 ALA H . 50649 1 41 . 1 . 1 21 21 ALA C C 13 174.99 0.4 . 1 . . . . . 21 ALA C . 50649 1 42 . 1 . 1 21 21 ALA CA C 13 54.40 0.4 . 1 . . . . . 21 ALA CA . 50649 1 43 . 1 . 1 21 21 ALA CB C 13 18.27 0.4 . 1 . . . . . 21 ALA CB . 50649 1 44 . 1 . 1 21 21 ALA N N 15 115.59 0.2 . 1 . . . . . 21 ALA N . 50649 1 45 . 1 . 1 22 22 SER H H 1 7.32 0.04 . 1 . . . . . 22 SER H . 50649 1 46 . 1 . 1 22 22 SER C C 13 170.40 0.4 . 1 . . . . . 22 SER C . 50649 1 47 . 1 . 1 22 22 SER CA C 13 57.78 0.4 . 1 . . . . . 22 SER CA . 50649 1 48 . 1 . 1 22 22 SER CB C 13 63.88 0.4 . 1 . . . . . 22 SER CB . 50649 1 49 . 1 . 1 22 22 SER N N 15 110.10 0.2 . 1 . . . . . 22 SER N . 50649 1 50 . 1 . 1 23 23 TYR H H 1 7.29 0.04 . 1 . . . . . 23 TYR H . 50649 1 51 . 1 . 1 23 23 TYR C C 13 170.63 0.4 . 1 . . . . . 23 TYR C . 50649 1 52 . 1 . 1 23 23 TYR CA C 13 55.45 0.4 . 1 . . . . . 23 TYR CA . 50649 1 53 . 1 . 1 23 23 TYR CB C 13 39.69 0.4 . 1 . . . . . 23 TYR CB . 50649 1 54 . 1 . 1 23 23 TYR N N 15 129.30 0.2 . 1 . . . . . 23 TYR N . 50649 1 55 . 1 . 1 27 27 PRO C C 13 174.66 0.4 . 1 . . . . . 27 PRO C . 50649 1 56 . 1 . 1 27 27 PRO CA C 13 61.57 0.4 . 1 . . . . . 27 PRO CA . 50649 1 57 . 1 . 1 27 27 PRO CB C 13 31.39 0.4 . 1 . . . . . 27 PRO CB . 50649 1 58 . 1 . 1 27 27 PRO N N 15 113.68 0.2 . 1 . . . . . 27 PRO N . 50649 1 59 . 1 . 1 28 28 THR H H 1 8.83 0.04 . 1 . . . . . 28 THR H . 50649 1 60 . 1 . 1 28 28 THR C C 13 173.06 0.4 . 1 . . . . . 28 THR C . 50649 1 61 . 1 . 1 28 28 THR CA C 13 60.24 0.4 . 1 . . . . . 28 THR CA . 50649 1 62 . 1 . 1 28 28 THR CB C 13 70.87 0.4 . 1 . . . . . 28 THR CB . 50649 1 63 . 1 . 1 28 28 THR N N 15 112.49 0.2 . 1 . . . . . 28 THR N . 50649 1 64 . 1 . 1 29 29 ASP H H 1 8.91 0.04 . 1 . . . . . 29 ASP H . 50649 1 65 . 1 . 1 29 29 ASP C C 13 176.74 0.4 . 1 . . . . . 29 ASP C . 50649 1 66 . 1 . 1 29 29 ASP CA C 13 57.97 0.4 . 1 . . . . . 29 ASP CA . 50649 1 67 . 1 . 1 29 29 ASP CB C 13 39.38 0.4 . 1 . . . . . 29 ASP CB . 50649 1 68 . 1 . 1 29 29 ASP N N 15 121.24 0.2 . 1 . . . . . 29 ASP N . 50649 1 69 . 1 . 1 30 30 GLN H H 1 8.32 0.04 . 1 . . . . . 30 GLN H . 50649 1 70 . 1 . 1 30 30 GLN C C 13 175.88 0.4 . 1 . . . . . 30 GLN C . 50649 1 71 . 1 . 1 30 30 GLN CA C 13 58.70 0.4 . 1 . . . . . 30 GLN CA . 50649 1 72 . 1 . 1 30 30 GLN CB C 13 27.14 0.4 . 1 . . . . . 30 GLN CB . 50649 1 73 . 1 . 1 30 30 GLN N N 15 120.78 0.2 . 1 . . . . . 30 GLN N . 50649 1 74 . 1 . 1 31 31 GLN H H 1 7.60 0.04 . 1 . . . . . 31 GLN H . 50649 1 75 . 1 . 1 31 31 GLN C C 13 177.00 0.4 . 1 . . . . . 31 GLN C . 50649 1 76 . 1 . 1 31 31 GLN CA C 13 58.51 0.4 . 1 . . . . . 31 GLN CA . 50649 1 77 . 1 . 1 31 31 GLN CB C 13 27.51 0.4 . 1 . . . . . 31 GLN CB . 50649 1 78 . 1 . 1 31 31 GLN N N 15 120.32 0.2 . 1 . . . . . 31 GLN N . 50649 1 79 . 1 . 1 32 32 LYS H H 1 8.18 0.04 . 1 . . . . . 32 LYS H . 50649 1 80 . 1 . 1 32 32 LYS C C 13 176.54 0.4 . 1 . . . . . 32 LYS C . 50649 1 81 . 1 . 1 32 32 LYS CA C 13 59.42 0.4 . 1 . . . . . 32 LYS CA . 50649 1 82 . 1 . 1 32 32 LYS CB C 13 32.47 0.4 . 1 . . . . . 32 LYS CB . 50649 1 83 . 1 . 1 32 32 LYS N N 15 120.89 0.2 . 1 . . . . . 32 LYS N . 50649 1 84 . 1 . 1 33 33 GLY H H 1 7.89 0.04 . 1 . . . . . 33 GLY H . 50649 1 85 . 1 . 1 33 33 GLY C C 13 174.95 0.4 . 1 . . . . . 33 GLY C . 50649 1 86 . 1 . 1 33 33 GLY CA C 13 46.86 0.4 . 1 . . . . . 33 GLY CA . 50649 1 87 . 1 . 1 33 33 GLY N N 15 105.29 0.2 . 1 . . . . . 33 GLY N . 50649 1 88 . 1 . 1 34 34 GLU H H 1 8.32 0.04 . 1 . . . . . 34 GLU H . 50649 1 89 . 1 . 1 34 34 GLU C C 13 175.61 0.4 . 1 . . . . . 34 GLU C . 50649 1 90 . 1 . 1 34 34 GLU CA C 13 60.00 0.4 . 1 . . . . . 34 GLU CA . 50649 1 91 . 1 . 1 34 34 GLU CB C 13 27.87 0.4 . 1 . . . . . 34 GLU CB . 50649 1 92 . 1 . 1 34 34 GLU N N 15 121.89 0.2 . 1 . . . . . 34 GLU N . 50649 1 93 . 1 . 1 35 35 MET H H 1 7.93 0.04 . 1 . . . . . 35 MET H . 50649 1 94 . 1 . 1 35 35 MET C C 13 175.67 0.4 . 1 . . . . . 35 MET C . 50649 1 95 . 1 . 1 35 35 MET CA C 13 56.04 0.4 . 1 . . . . . 35 MET CA . 50649 1 96 . 1 . 1 35 35 MET CB C 13 28.50 0.4 . 1 . . . . . 35 MET CB . 50649 1 97 . 1 . 1 35 35 MET N N 15 120.18 0.2 . 1 . . . . . 35 MET N . 50649 1 98 . 1 . 1 36 36 LYS H H 1 7.70 0.04 . 1 . . . . . 36 LYS H . 50649 1 99 . 1 . 1 36 36 LYS C C 13 176.77 0.4 . 1 . . . . . 36 LYS C . 50649 1 100 . 1 . 1 36 36 LYS CA C 13 60.58 0.4 . 1 . . . . . 36 LYS CA . 50649 1 101 . 1 . 1 36 36 LYS CB C 13 31.50 0.4 . 1 . . . . . 36 LYS CB . 50649 1 102 . 1 . 1 36 36 LYS N N 15 117.65 0.2 . 1 . . . . . 36 LYS N . 50649 1 103 . 1 . 1 37 37 GLN H H 1 7.83 0.04 . 1 . . . . . 37 GLN H . 50649 1 104 . 1 . 1 37 37 GLN C C 13 175.07 0.4 . 1 . . . . . 37 GLN C . 50649 1 105 . 1 . 1 37 37 GLN CA C 13 58.39 0.4 . 1 . . . . . 37 GLN CA . 50649 1 106 . 1 . 1 37 37 GLN CB C 13 28.18 0.4 . 1 . . . . . 37 GLN CB . 50649 1 107 . 1 . 1 37 37 GLN N N 15 118.91 0.2 . 1 . . . . . 37 GLN N . 50649 1 108 . 1 . 1 38 38 PHE H H 1 9.13 0.04 . 1 . . . . . 38 PHE H . 50649 1 109 . 1 . 1 38 38 PHE C C 13 174.19 0.4 . 1 . . . . . 38 PHE C . 50649 1 110 . 1 . 1 38 38 PHE CA C 13 62.13 0.4 . 1 . . . . . 38 PHE CA . 50649 1 111 . 1 . 1 38 38 PHE CB C 13 38.46 0.4 . 1 . . . . . 38 PHE CB . 50649 1 112 . 1 . 1 38 38 PHE N N 15 121.13 0.2 . 1 . . . . . 38 PHE N . 50649 1 113 . 1 . 1 39 39 LEU H H 1 7.80 0.04 . 1 . . . . . 39 LEU H . 50649 1 114 . 1 . 1 39 39 LEU C C 13 175.41 0.4 . 1 . . . . . 39 LEU C . 50649 1 115 . 1 . 1 39 39 LEU CA C 13 57.48 0.4 . 1 . . . . . 39 LEU CA . 50649 1 116 . 1 . 1 39 39 LEU CB C 13 40.40 0.4 . 1 . . . . . 39 LEU CB . 50649 1 117 . 1 . 1 39 39 LEU N N 15 117.09 0.2 . 1 . . . . . 39 LEU N . 50649 1 118 . 1 . 1 40 40 ASN H H 1 7.59 0.04 . 1 . . . . . 40 ASN H . 50649 1 119 . 1 . 1 40 40 ASN C C 13 175.78 0.4 . 1 . . . . . 40 ASN C . 50649 1 120 . 1 . 1 40 40 ASN CA C 13 56.20 0.4 . 1 . . . . . 40 ASN CA . 50649 1 121 . 1 . 1 40 40 ASN CB C 13 38.42 0.4 . 1 . . . . . 40 ASN CB . 50649 1 122 . 1 . 1 40 40 ASN N N 15 117.26 0.2 . 1 . . . . . 40 ASN N . 50649 1 123 . 1 . 1 41 41 ILE H H 1 8.78 0.04 . 1 . . . . . 41 ILE H . 50649 1 124 . 1 . 1 41 41 ILE C C 13 175.98 0.4 . 1 . . . . . 41 ILE C . 50649 1 125 . 1 . 1 41 41 ILE CA C 13 65.77 0.4 . 1 . . . . . 41 ILE CA . 50649 1 126 . 1 . 1 41 41 ILE CB C 13 37.41 0.4 . 1 . . . . . 41 ILE CB . 50649 1 127 . 1 . 1 41 41 ILE N N 15 120.86 0.2 . 1 . . . . . 41 ILE N . 50649 1 128 . 1 . 1 42 42 PHE H H 1 8.80 0.04 . 1 . . . . . 42 PHE H . 50649 1 129 . 1 . 1 42 42 PHE C C 13 173.85 0.4 . 1 . . . . . 42 PHE C . 50649 1 130 . 1 . 1 42 42 PHE CA C 13 61.69 0.4 . 1 . . . . . 42 PHE CA . 50649 1 131 . 1 . 1 42 42 PHE CB C 13 38.38 0.4 . 1 . . . . . 42 PHE CB . 50649 1 132 . 1 . 1 42 42 PHE N N 15 121.30 0.2 . 1 . . . . . 42 PHE N . 50649 1 133 . 1 . 1 43 43 SER H H 1 7.70 0.04 . 1 . . . . . 43 SER H . 50649 1 134 . 1 . 1 43 43 SER C C 13 169.81 0.4 . 1 . . . . . 43 SER C . 50649 1 135 . 1 . 1 43 43 SER CA C 13 61.43 0.4 . 1 . . . . . 43 SER CA . 50649 1 136 . 1 . 1 43 43 SER CB C 13 63.23 0.4 . 1 . . . . . 43 SER CB . 50649 1 137 . 1 . 1 43 43 SER N N 15 112.12 0.2 . 1 . . . . . 43 SER N . 50649 1 138 . 1 . 1 44 44 HIS H H 1 7.36 0.04 . 1 . . . . . 44 HIS H . 50649 1 139 . 1 . 1 44 44 HIS C C 13 174.77 0.4 . 1 . . . . . 44 HIS C . 50649 1 140 . 1 . 1 44 44 HIS CA C 13 54.48 0.4 . 1 . . . . . 44 HIS CA . 50649 1 141 . 1 . 1 44 44 HIS CB C 13 29.09 0.4 . 1 . . . . . 44 HIS CB . 50649 1 142 . 1 . 1 44 44 HIS N N 15 117.27 0.2 . 1 . . . . . 44 HIS N . 50649 1 143 . 1 . 1 45 45 ILE H H 1 7.37 0.04 . 1 . . . . . 45 ILE H . 50649 1 144 . 1 . 1 45 45 ILE C C 13 173.39 0.4 . 1 . . . . . 45 ILE C . 50649 1 145 . 1 . 1 45 45 ILE CA C 13 60.65 0.4 . 1 . . . . . 45 ILE CA . 50649 1 146 . 1 . 1 45 45 ILE CB C 13 38.22 0.4 . 1 . . . . . 45 ILE CB . 50649 1 147 . 1 . 1 45 45 ILE N N 15 110.34 0.2 . 1 . . . . . 45 ILE N . 50649 1 148 . 1 . 1 46 46 TYR H H 1 7.23 0.04 . 1 . . . . . 46 TYR H . 50649 1 149 . 1 . 1 46 46 TYR C C 13 173.76 0.4 . 1 . . . . . 46 TYR C . 50649 1 150 . 1 . 1 46 46 TYR CA C 13 55.75 0.4 . 1 . . . . . 46 TYR CA . 50649 1 151 . 1 . 1 46 46 TYR CB C 13 35.73 0.4 . 1 . . . . . 46 TYR CB . 50649 1 152 . 1 . 1 46 46 TYR N N 15 125.18 0.2 . 1 . . . . . 46 TYR N . 50649 1 153 . 1 . 1 50 50 TRP C C 13 175.69 0.4 . 1 . . . . . 50 TRP C . 50649 1 154 . 1 . 1 50 50 TRP CA C 13 58.68 0.4 . 1 . . . . . 50 TRP CA . 50649 1 155 . 1 . 1 50 50 TRP CB C 13 26.45 0.4 . 1 . . . . . 50 TRP CB . 50649 1 156 . 1 . 1 51 51 CYS H H 1 6.98 0.04 . 1 . . . . . 51 CYS H . 50649 1 157 . 1 . 1 51 51 CYS C C 13 173.88 0.4 . 1 . . . . . 51 CYS C . 50649 1 158 . 1 . 1 51 51 CYS CA C 13 60.85 0.4 . 1 . . . . . 51 CYS CA . 50649 1 159 . 1 . 1 51 51 CYS CB C 13 34.31 0.4 . 1 . . . . . 51 CYS CB . 50649 1 160 . 1 . 1 51 51 CYS N N 15 116.41 0.2 . 1 . . . . . 51 CYS N . 50649 1 161 . 1 . 1 52 52 ALA H H 1 8.47 0.04 . 1 . . . . . 52 ALA H . 50649 1 162 . 1 . 1 52 52 ALA C C 13 175.72 0.4 . 1 . . . . . 52 ALA C . 50649 1 163 . 1 . 1 52 52 ALA CA C 13 55.41 0.4 . 1 . . . . . 52 ALA CA . 50649 1 164 . 1 . 1 52 52 ALA CB C 13 17.55 0.4 . 1 . . . . . 52 ALA CB . 50649 1 165 . 1 . 1 52 52 ALA N N 15 124.06 0.2 . 1 . . . . . 52 ALA N . 50649 1 166 . 1 . 1 53 53 LYS H H 1 7.97 0.04 . 1 . . . . . 53 LYS H . 50649 1 167 . 1 . 1 53 53 LYS C C 13 178.03 0.4 . 1 . . . . . 53 LYS C . 50649 1 168 . 1 . 1 53 53 LYS CA C 13 58.75 0.4 . 1 . . . . . 53 LYS CA . 50649 1 169 . 1 . 1 53 53 LYS CB C 13 31.28 0.4 . 1 . . . . . 53 LYS CB . 50649 1 170 . 1 . 1 53 53 LYS N N 15 117.18 0.2 . 1 . . . . . 53 LYS N . 50649 1 171 . 1 . 1 54 54 ASP H H 1 7.68 0.04 . 1 . . . . . 54 ASP H . 50649 1 172 . 1 . 1 54 54 ASP C C 13 176.02 0.4 . 1 . . . . . 54 ASP C . 50649 1 173 . 1 . 1 54 54 ASP CA C 13 57.02 0.4 . 1 . . . . . 54 ASP CA . 50649 1 174 . 1 . 1 54 54 ASP CB C 13 39.84 0.4 . 1 . . . . . 54 ASP CB . 50649 1 175 . 1 . 1 54 54 ASP N N 15 119.31 0.2 . 1 . . . . . 54 ASP N . 50649 1 176 . 1 . 1 55 55 PHE H H 1 8.18 0.04 . 1 . . . . . 55 PHE H . 50649 1 177 . 1 . 1 55 55 PHE C C 13 174.12 0.4 . 1 . . . . . 55 PHE C . 50649 1 178 . 1 . 1 55 55 PHE CA C 13 60.50 0.4 . 1 . . . . . 55 PHE CA . 50649 1 179 . 1 . 1 55 55 PHE CB C 13 39.18 0.4 . 1 . . . . . 55 PHE CB . 50649 1 180 . 1 . 1 55 55 PHE N N 15 124.92 0.2 . 1 . . . . . 55 PHE N . 50649 1 181 . 1 . 1 56 56 GLU H H 1 9.23 0.04 . 1 . . . . . 56 GLU H . 50649 1 182 . 1 . 1 56 56 GLU C C 13 176.05 0.4 . 1 . . . . . 56 GLU C . 50649 1 183 . 1 . 1 56 56 GLU CA C 13 59.59 0.4 . 1 . . . . . 56 GLU CA . 50649 1 184 . 1 . 1 56 56 GLU CB C 13 28.77 0.4 . 1 . . . . . 56 GLU CB . 50649 1 185 . 1 . 1 56 56 GLU N N 15 121.07 0.2 . 1 . . . . . 56 GLU N . 50649 1 186 . 1 . 1 57 57 LYS H H 1 7.66 0.04 . 1 . . . . . 57 LYS H . 50649 1 187 . 1 . 1 57 57 LYS C C 13 175.08 0.4 . 1 . . . . . 57 LYS C . 50649 1 188 . 1 . 1 57 57 LYS CA C 13 59.48 0.4 . 1 . . . . . 57 LYS CA . 50649 1 189 . 1 . 1 57 57 LYS CB C 13 31.65 0.4 . 1 . . . . . 57 LYS CB . 50649 1 190 . 1 . 1 57 57 LYS N N 15 119.88 0.2 . 1 . . . . . 57 LYS N . 50649 1 191 . 1 . 1 58 58 TYR H H 1 8.11 0.04 . 1 . . . . . 58 TYR H . 50649 1 192 . 1 . 1 58 58 TYR C C 13 175.46 0.4 . 1 . . . . . 58 TYR C . 50649 1 193 . 1 . 1 58 58 TYR CA C 13 62.50 0.4 . 1 . . . . . 58 TYR CA . 50649 1 194 . 1 . 1 58 58 TYR CB C 13 37.24 0.4 . 1 . . . . . 58 TYR CB . 50649 1 195 . 1 . 1 58 58 TYR N N 15 120.64 0.2 . 1 . . . . . 58 TYR N . 50649 1 196 . 1 . 1 59 59 ILE H H 1 8.21 0.04 . 1 . . . . . 59 ILE H . 50649 1 197 . 1 . 1 59 59 ILE C C 13 174.83 0.4 . 1 . . . . . 59 ILE C . 50649 1 198 . 1 . 1 59 59 ILE CA C 13 64.52 0.4 . 1 . . . . . 59 ILE CA . 50649 1 199 . 1 . 1 59 59 ILE CB C 13 37.37 0.4 . 1 . . . . . 59 ILE CB . 50649 1 200 . 1 . 1 59 59 ILE N N 15 118.60 0.2 . 1 . . . . . 59 ILE N . 50649 1 201 . 1 . 1 60 60 ARG H H 1 7.64 0.04 . 1 . . . . . 60 ARG H . 50649 1 202 . 1 . 1 60 60 ARG C C 13 175.68 0.4 . 1 . . . . . 60 ARG C . 50649 1 203 . 1 . 1 60 60 ARG CA C 13 58.53 0.4 . 1 . . . . . 60 ARG CA . 50649 1 204 . 1 . 1 60 60 ARG CB C 13 29.30 0.4 . 1 . . . . . 60 ARG CB . 50649 1 205 . 1 . 1 60 60 ARG N N 15 119.78 0.2 . 1 . . . . . 60 ARG N . 50649 1 206 . 1 . 1 61 61 GLU H H 1 7.51 0.04 . 1 . . . . . 61 GLU H . 50649 1 207 . 1 . 1 61 61 GLU C C 13 173.37 0.4 . 1 . . . . . 61 GLU C . 50649 1 208 . 1 . 1 61 61 GLU CA C 13 57.04 0.4 . 1 . . . . . 61 GLU CA . 50649 1 209 . 1 . 1 61 61 GLU CB C 13 30.06 0.4 . 1 . . . . . 61 GLU CB . 50649 1 210 . 1 . 1 61 61 GLU N N 15 116.97 0.2 . 1 . . . . . 61 GLU N . 50649 1 211 . 1 . 1 62 62 ASN H H 1 8.06 0.04 . 1 . . . . . 62 ASN H . 50649 1 212 . 1 . 1 62 62 ASN C C 13 169.99 0.4 . 1 . . . . . 62 ASN C . 50649 1 213 . 1 . 1 62 62 ASN CA C 13 50.99 0.4 . 1 . . . . . 62 ASN CA . 50649 1 214 . 1 . 1 62 62 ASN CB C 13 37.95 0.4 . 1 . . . . . 62 ASN CB . 50649 1 215 . 1 . 1 62 62 ASN N N 15 121.69 0.2 . 1 . . . . . 62 ASN N . 50649 1 216 . 1 . 1 63 63 ALA H H 1 8.09 0.04 . 1 . . . . . 63 ALA H . 50649 1 217 . 1 . 1 63 63 ALA C C 13 174.04 0.4 . 1 . . . . . 63 ALA C . 50649 1 218 . 1 . 1 63 63 ALA CA C 13 50.98 0.4 . 1 . . . . . 63 ALA CA . 50649 1 219 . 1 . 1 63 63 ALA CB C 13 16.55 0.4 . 1 . . . . . 63 ALA CB . 50649 1 220 . 1 . 1 63 63 ALA N N 15 125.50 0.2 . 1 . . . . . 63 ALA N . 50649 1 221 . 1 . 1 65 65 GLN C C 13 171.46 0.4 . 1 . . . . . 65 GLN C . 50649 1 222 . 1 . 1 65 65 GLN CA C 13 54.21 0.4 . 1 . . . . . 65 GLN CA . 50649 1 223 . 1 . 1 65 65 GLN CB C 13 28.52 0.4 . 1 . . . . . 65 GLN CB . 50649 1 224 . 1 . 1 66 66 VAL H H 1 7.74 0.04 . 1 . . . . . 66 VAL H . 50649 1 225 . 1 . 1 66 66 VAL C C 13 175.01 0.4 . 1 . . . . . 66 VAL C . 50649 1 226 . 1 . 1 66 66 VAL CA C 13 58.94 0.4 . 1 . . . . . 66 VAL CA . 50649 1 227 . 1 . 1 66 66 VAL CB C 13 30.93 0.4 . 1 . . . . . 66 VAL CB . 50649 1 228 . 1 . 1 66 66 VAL N N 15 109.39 0.2 . 1 . . . . . 66 VAL N . 50649 1 229 . 1 . 1 67 67 GLU H H 1 8.71 0.04 . 1 . . . . . 67 GLU H . 50649 1 230 . 1 . 1 67 67 GLU C C 13 172.18 0.4 . 1 . . . . . 67 GLU C . 50649 1 231 . 1 . 1 67 67 GLU CA C 13 58.48 0.4 . 1 . . . . . 67 GLU CA . 50649 1 232 . 1 . 1 67 67 GLU CB C 13 28.50 0.4 . 1 . . . . . 67 GLU CB . 50649 1 233 . 1 . 1 67 67 GLU N N 15 121.00 0.2 . 1 . . . . . 67 GLU N . 50649 1 234 . 1 . 1 68 68 SER H H 1 7.08 0.04 . 1 . . . . . 68 SER H . 50649 1 235 . 1 . 1 68 68 SER C C 13 171.38 0.4 . 1 . . . . . 68 SER C . 50649 1 236 . 1 . 1 68 68 SER CA C 13 56.96 0.4 . 1 . . . . . 68 SER CA . 50649 1 237 . 1 . 1 68 68 SER CB C 13 66.30 0.4 . 1 . . . . . 68 SER CB . 50649 1 238 . 1 . 1 68 68 SER N N 15 105.00 0.2 . 1 . . . . . 68 SER N . 50649 1 239 . 1 . 1 69 69 ARG H H 1 7.60 0.04 . 1 . . . . . 69 ARG H . 50649 1 240 . 1 . 1 69 69 ARG C C 13 174.24 0.4 . 1 . . . . . 69 ARG C . 50649 1 241 . 1 . 1 69 69 ARG CA C 13 60.71 0.4 . 1 . . . . . 69 ARG CA . 50649 1 242 . 1 . 1 69 69 ARG CB C 13 28.88 0.4 . 1 . . . . . 69 ARG CB . 50649 1 243 . 1 . 1 69 69 ARG N N 15 122.77 0.2 . 1 . . . . . 69 ARG N . 50649 1 244 . 1 . 1 70 70 GLU H H 1 8.84 0.04 . 1 . . . . . 70 GLU H . 50649 1 245 . 1 . 1 70 70 GLU C C 13 176.61 0.4 . 1 . . . . . 70 GLU C . 50649 1 246 . 1 . 1 70 70 GLU CA C 13 59.46 0.4 . 1 . . . . . 70 GLU CA . 50649 1 247 . 1 . 1 70 70 GLU CB C 13 28.62 0.4 . 1 . . . . . 70 GLU CB . 50649 1 248 . 1 . 1 70 70 GLU N N 15 119.17 0.2 . 1 . . . . . 70 GLU N . 50649 1 249 . 1 . 1 71 71 GLU H H 1 7.67 0.04 . 1 . . . . . 71 GLU H . 50649 1 250 . 1 . 1 71 71 GLU C C 13 176.38 0.4 . 1 . . . . . 71 GLU C . 50649 1 251 . 1 . 1 71 71 GLU CA C 13 59.02 0.4 . 1 . . . . . 71 GLU CA . 50649 1 252 . 1 . 1 71 71 GLU CB C 13 28.85 0.4 . 1 . . . . . 71 GLU CB . 50649 1 253 . 1 . 1 71 71 GLU N N 15 117.27 0.2 . 1 . . . . . 71 GLU N . 50649 1 254 . 1 . 1 72 72 LEU H H 1 8.29 0.04 . 1 . . . . . 72 LEU H . 50649 1 255 . 1 . 1 72 72 LEU C C 13 177.19 0.4 . 1 . . . . . 72 LEU C . 50649 1 256 . 1 . 1 72 72 LEU CA C 13 57.49 0.4 . 1 . . . . . 72 LEU CA . 50649 1 257 . 1 . 1 72 72 LEU CB C 13 40.89 0.4 . 1 . . . . . 72 LEU CB . 50649 1 258 . 1 . 1 72 72 LEU N N 15 124.25 0.2 . 1 . . . . . 72 LEU N . 50649 1 259 . 1 . 1 73 73 GLY H H 1 9.15 0.04 . 1 . . . . . 73 GLY H . 50649 1 260 . 1 . 1 73 73 GLY C C 13 175.02 0.4 . 1 . . . . . 73 GLY C . 50649 1 261 . 1 . 1 73 73 GLY CA C 13 44.73 0.4 . 1 . . . . . 73 GLY CA . 50649 1 262 . 1 . 1 73 73 GLY N N 15 107.37 0.2 . 1 . . . . . 73 GLY N . 50649 1 263 . 1 . 1 74 74 ARG H H 1 7.77 0.04 . 1 . . . . . 74 ARG H . 50649 1 264 . 1 . 1 74 74 ARG C C 13 174.77 0.4 . 1 . . . . . 74 ARG C . 50649 1 265 . 1 . 1 74 74 ARG CA C 13 60.08 0.4 . 1 . . . . . 74 ARG CA . 50649 1 266 . 1 . 1 74 74 ARG CB C 13 28.60 0.4 . 1 . . . . . 74 ARG CB . 50649 1 267 . 1 . 1 74 74 ARG N N 15 123.35 0.2 . 1 . . . . . 74 ARG N . 50649 1 268 . 1 . 1 75 75 TRP H H 1 8.53 0.04 . 1 . . . . . 75 TRP H . 50649 1 269 . 1 . 1 75 75 TRP C C 13 176.76 0.4 . 1 . . . . . 75 TRP C . 50649 1 270 . 1 . 1 75 75 TRP CA C 13 62.42 0.4 . 1 . . . . . 75 TRP CA . 50649 1 271 . 1 . 1 75 75 TRP CB C 13 28.40 0.4 . 1 . . . . . 75 TRP CB . 50649 1 272 . 1 . 1 75 75 TRP N N 15 122.22 0.2 . 1 . . . . . 75 TRP N . 50649 1 273 . 1 . 1 76 76 MET H H 1 9.10 0.04 . 1 . . . . . 76 MET H . 50649 1 274 . 1 . 1 76 76 MET C C 13 175.63 0.4 . 1 . . . . . 76 MET C . 50649 1 275 . 1 . 1 76 76 MET CA C 13 57.31 0.4 . 1 . . . . . 76 MET CA . 50649 1 276 . 1 . 1 76 76 MET CB C 13 30.92 0.4 . 1 . . . . . 76 MET CB . 50649 1 277 . 1 . 1 76 76 MET N N 15 119.16 0.2 . 1 . . . . . 76 MET N . 50649 1 278 . 1 . 1 77 77 CYS H H 1 7.70 0.04 . 1 . . . . . 77 CYS H . 50649 1 279 . 1 . 1 77 77 CYS C C 13 174.90 0.4 . 1 . . . . . 77 CYS C . 50649 1 280 . 1 . 1 77 77 CYS CA C 13 58.66 0.4 . 1 . . . . . 77 CYS CA . 50649 1 281 . 1 . 1 77 77 CYS CB C 13 42.47 0.4 . 1 . . . . . 77 CYS CB . 50649 1 282 . 1 . 1 77 77 CYS N N 15 119.04 0.2 . 1 . . . . . 77 CYS N . 50649 1 283 . 1 . 1 78 78 GLU H H 1 8.88 0.04 . 1 . . . . . 78 GLU H . 50649 1 284 . 1 . 1 78 78 GLU C C 13 177.01 0.4 . 1 . . . . . 78 GLU C . 50649 1 285 . 1 . 1 78 78 GLU CA C 13 58.87 0.4 . 1 . . . . . 78 GLU CA . 50649 1 286 . 1 . 1 78 78 GLU CB C 13 27.39 0.4 . 1 . . . . . 78 GLU CB . 50649 1 287 . 1 . 1 78 78 GLU N N 15 125.59 0.2 . 1 . . . . . 78 GLU N . 50649 1 288 . 1 . 1 79 79 ALA H H 1 8.16 0.04 . 1 . . . . . 79 ALA H . 50649 1 289 . 1 . 1 79 79 ALA C C 13 177.63 0.4 . 1 . . . . . 79 ALA C . 50649 1 290 . 1 . 1 79 79 ALA CA C 13 54.20 0.4 . 1 . . . . . 79 ALA CA . 50649 1 291 . 1 . 1 79 79 ALA CB C 13 16.41 0.4 . 1 . . . . . 79 ALA CB . 50649 1 292 . 1 . 1 79 79 ALA N N 15 124.39 0.2 . 1 . . . . . 79 ALA N . 50649 1 293 . 1 . 1 80 80 HIS H H 1 7.68 0.04 . 1 . . . . . 80 HIS H . 50649 1 294 . 1 . 1 80 80 HIS C C 13 174.96 0.4 . 1 . . . . . 80 HIS C . 50649 1 295 . 1 . 1 80 80 HIS CA C 13 55.72 0.4 . 1 . . . . . 80 HIS CA . 50649 1 296 . 1 . 1 80 80 HIS CB C 13 26.44 0.4 . 1 . . . . . 80 HIS CB . 50649 1 297 . 1 . 1 80 80 HIS N N 15 118.44 0.2 . 1 . . . . . 80 HIS N . 50649 1 298 . 1 . 1 81 81 ASN H H 1 8.35 0.04 . 1 . . . . . 81 ASN H . 50649 1 299 . 1 . 1 81 81 ASN C C 13 175.52 0.4 . 1 . . . . . 81 ASN C . 50649 1 300 . 1 . 1 81 81 ASN CA C 13 54.55 0.4 . 1 . . . . . 81 ASN CA . 50649 1 301 . 1 . 1 81 81 ASN CB C 13 37.06 0.4 . 1 . . . . . 81 ASN CB . 50649 1 302 . 1 . 1 81 81 ASN N N 15 120.82 0.2 . 1 . . . . . 81 ASN N . 50649 1 303 . 1 . 1 82 82 LYS H H 1 7.65 0.04 . 1 . . . . . 82 LYS H . 50649 1 304 . 1 . 1 82 82 LYS C C 13 176.12 0.4 . 1 . . . . . 82 LYS C . 50649 1 305 . 1 . 1 82 82 LYS CA C 13 58.58 0.4 . 1 . . . . . 82 LYS CA . 50649 1 306 . 1 . 1 82 82 LYS CB C 13 30.32 0.4 . 1 . . . . . 82 LYS CB . 50649 1 307 . 1 . 1 82 82 LYS N N 15 124.72 0.2 . 1 . . . . . 82 LYS N . 50649 1 308 . 1 . 1 83 83 VAL H H 1 6.62 0.04 . 1 . . . . . 83 VAL H . 50649 1 309 . 1 . 1 83 83 VAL C C 13 174.83 0.4 . 1 . . . . . 83 VAL C . 50649 1 310 . 1 . 1 83 83 VAL CA C 13 65.73 0.4 . 1 . . . . . 83 VAL CA . 50649 1 311 . 1 . 1 83 83 VAL CB C 13 29.95 0.4 . 1 . . . . . 83 VAL CB . 50649 1 312 . 1 . 1 83 83 VAL N N 15 120.12 0.2 . 1 . . . . . 83 VAL N . 50649 1 313 . 1 . 1 84 84 ASN H H 1 8.34 0.04 . 1 . . . . . 84 ASN H . 50649 1 314 . 1 . 1 84 84 ASN C C 13 174.28 0.4 . 1 . . . . . 84 ASN C . 50649 1 315 . 1 . 1 84 84 ASN CA C 13 56.05 0.4 . 1 . . . . . 84 ASN CA . 50649 1 316 . 1 . 1 84 84 ASN CB C 13 36.22 0.4 . 1 . . . . . 84 ASN CB . 50649 1 317 . 1 . 1 84 84 ASN N N 15 118.06 0.2 . 1 . . . . . 84 ASN N . 50649 1 318 . 1 . 1 85 85 LYS H H 1 7.97 0.04 . 1 . . . . . 85 LYS H . 50649 1 319 . 1 . 1 85 85 LYS C C 13 177.62 0.4 . 1 . . . . . 85 LYS C . 50649 1 320 . 1 . 1 85 85 LYS CA C 13 58.97 0.4 . 1 . . . . . 85 LYS CA . 50649 1 321 . 1 . 1 85 85 LYS CB C 13 31.21 0.4 . 1 . . . . . 85 LYS CB . 50649 1 322 . 1 . 1 85 85 LYS N N 15 119.89 0.2 . 1 . . . . . 85 LYS N . 50649 1 323 . 1 . 1 86 86 LYS H H 1 7.34 0.04 . 1 . . . . . 86 LYS H . 50649 1 324 . 1 . 1 86 86 LYS C C 13 175.04 0.4 . 1 . . . . . 86 LYS C . 50649 1 325 . 1 . 1 86 86 LYS CA C 13 58.94 0.4 . 1 . . . . . 86 LYS CA . 50649 1 326 . 1 . 1 86 86 LYS CB C 13 31.53 0.4 . 1 . . . . . 86 LYS CB . 50649 1 327 . 1 . 1 86 86 LYS N N 15 121.81 0.2 . 1 . . . . . 86 LYS N . 50649 1 328 . 1 . 1 87 87 LEU H H 1 7.51 0.04 . 1 . . . . . 87 LEU H . 50649 1 329 . 1 . 1 87 87 LEU C C 13 172.84 0.4 . 1 . . . . . 87 LEU C . 50649 1 330 . 1 . 1 87 87 LEU CA C 13 53.89 0.4 . 1 . . . . . 87 LEU CA . 50649 1 331 . 1 . 1 87 87 LEU CB C 13 40.94 0.4 . 1 . . . . . 87 LEU CB . 50649 1 332 . 1 . 1 87 87 LEU N N 15 116.43 0.2 . 1 . . . . . 87 LEU N . 50649 1 333 . 1 . 1 88 88 ARG H H 1 7.81 0.04 . 1 . . . . . 88 ARG H . 50649 1 334 . 1 . 1 88 88 ARG C C 13 173.19 0.4 . 1 . . . . . 88 ARG C . 50649 1 335 . 1 . 1 88 88 ARG CA C 13 57.25 0.4 . 1 . . . . . 88 ARG CA . 50649 1 336 . 1 . 1 88 88 ARG CB C 13 25.58 0.4 . 1 . . . . . 88 ARG CB . 50649 1 337 . 1 . 1 88 88 ARG N N 15 116.18 0.2 . 1 . . . . . 88 ARG N . 50649 1 338 . 1 . 1 89 89 LYS H H 1 8.39 0.04 . 1 . . . . . 89 LYS H . 50649 1 339 . 1 . 1 89 89 LYS C C 13 171.18 0.4 . 1 . . . . . 89 LYS C . 50649 1 340 . 1 . 1 89 89 LYS CA C 13 53.89 0.4 . 1 . . . . . 89 LYS CA . 50649 1 341 . 1 . 1 89 89 LYS CB C 13 31.96 0.4 . 1 . . . . . 89 LYS CB . 50649 1 342 . 1 . 1 89 89 LYS N N 15 120.28 0.2 . 1 . . . . . 89 LYS N . 50649 1 343 . 1 . 1 90 90 PRO C C 13 173.25 0.4 . 1 . . . . . 90 PRO C . 50649 1 344 . 1 . 1 90 90 PRO CA C 13 62.57 0.4 . 1 . . . . . 90 PRO CA . 50649 1 345 . 1 . 1 90 90 PRO CB C 13 31.33 0.4 . 1 . . . . . 90 PRO CB . 50649 1 346 . 1 . 1 91 91 LYS H H 1 8.01 0.04 . 1 . . . . . 91 LYS H . 50649 1 347 . 1 . 1 91 91 LYS C C 13 173.22 0.4 . 1 . . . . . 91 LYS C . 50649 1 348 . 1 . 1 91 91 LYS CA C 13 56.34 0.4 . 1 . . . . . 91 LYS CA . 50649 1 349 . 1 . 1 91 91 LYS CB C 13 32.13 0.4 . 1 . . . . . 91 LYS CB . 50649 1 350 . 1 . 1 91 91 LYS N N 15 122.34 0.2 . 1 . . . . . 91 LYS N . 50649 1 351 . 1 . 1 92 92 PHE H H 1 8.85 0.04 . 1 . . . . . 92 PHE H . 50649 1 352 . 1 . 1 92 92 PHE C C 13 173.29 0.4 . 1 . . . . . 92 PHE C . 50649 1 353 . 1 . 1 92 92 PHE CA C 13 56.45 0.4 . 1 . . . . . 92 PHE CA . 50649 1 354 . 1 . 1 92 92 PHE CB C 13 40.49 0.4 . 1 . . . . . 92 PHE CB . 50649 1 355 . 1 . 1 92 92 PHE N N 15 129.77 0.2 . 1 . . . . . 92 PHE N . 50649 1 356 . 1 . 1 93 93 ASP H H 1 7.70 0.04 . 1 . . . . . 93 ASP H . 50649 1 357 . 1 . 1 93 93 ASP C C 13 173.89 0.4 . 1 . . . . . 93 ASP C . 50649 1 358 . 1 . 1 93 93 ASP CA C 13 53.42 0.4 . 1 . . . . . 93 ASP CA . 50649 1 359 . 1 . 1 93 93 ASP CB C 13 39.41 0.4 . 1 . . . . . 93 ASP CB . 50649 1 360 . 1 . 1 93 93 ASP N N 15 126.60 0.2 . 1 . . . . . 93 ASP N . 50649 1 361 . 1 . 1 94 94 CYS H H 1 8.50 0.04 . 1 . . . . . 94 CYS H . 50649 1 362 . 1 . 1 94 94 CYS C C 13 174.24 0.4 . 1 . . . . . 94 CYS C . 50649 1 363 . 1 . 1 94 94 CYS CA C 13 54.90 0.4 . 1 . . . . . 94 CYS CA . 50649 1 364 . 1 . 1 94 94 CYS CB C 13 37.04 0.4 . 1 . . . . . 94 CYS CB . 50649 1 365 . 1 . 1 94 94 CYS N N 15 125.12 0.2 . 1 . . . . . 94 CYS N . 50649 1 366 . 1 . 1 95 95 ASN H H 1 8.70 0.04 . 1 . . . . . 95 ASN H . 50649 1 367 . 1 . 1 95 95 ASN C C 13 173.80 0.4 . 1 . . . . . 95 ASN C . 50649 1 368 . 1 . 1 95 95 ASN CA C 13 55.35 0.4 . 1 . . . . . 95 ASN CA . 50649 1 369 . 1 . 1 95 95 ASN CB C 13 36.79 0.4 . 1 . . . . . 95 ASN CB . 50649 1 370 . 1 . 1 95 95 ASN N N 15 119.17 0.2 . 1 . . . . . 95 ASN N . 50649 1 371 . 1 . 1 96 96 PHE H H 1 8.02 0.04 . 1 . . . . . 96 PHE H . 50649 1 372 . 1 . 1 96 96 PHE C C 13 174.45 0.4 . 1 . . . . . 96 PHE C . 50649 1 373 . 1 . 1 96 96 PHE CA C 13 56.25 0.4 . 1 . . . . . 96 PHE CA . 50649 1 374 . 1 . 1 96 96 PHE CB C 13 38.28 0.4 . 1 . . . . . 96 PHE CB . 50649 1 375 . 1 . 1 96 96 PHE N N 15 117.19 0.2 . 1 . . . . . 96 PHE N . 50649 1 376 . 1 . 1 97 97 TRP H H 1 7.55 0.04 . 1 . . . . . 97 TRP H . 50649 1 377 . 1 . 1 97 97 TRP C C 13 174.42 0.4 . 1 . . . . . 97 TRP C . 50649 1 378 . 1 . 1 97 97 TRP CA C 13 61.01 0.4 . 1 . . . . . 97 TRP CA . 50649 1 379 . 1 . 1 97 97 TRP CB C 13 26.80 0.4 . 1 . . . . . 97 TRP CB . 50649 1 380 . 1 . 1 97 97 TRP N N 15 120.84 0.2 . 1 . . . . . 97 TRP N . 50649 1 381 . 1 . 1 98 98 GLU H H 1 7.52 0.04 . 1 . . . . . 98 GLU H . 50649 1 382 . 1 . 1 98 98 GLU C C 13 175.13 0.4 . 1 . . . . . 98 GLU C . 50649 1 383 . 1 . 1 98 98 GLU CA C 13 59.40 0.4 . 1 . . . . . 98 GLU CA . 50649 1 384 . 1 . 1 98 98 GLU CB C 13 27.99 0.4 . 1 . . . . . 98 GLU CB . 50649 1 385 . 1 . 1 98 98 GLU N N 15 124.49 0.2 . 1 . . . . . 98 GLU N . 50649 1 386 . 1 . 1 100 100 ARG C C 13 174.91 0.4 . 1 . . . . . 100 ARG C . 50649 1 387 . 1 . 1 100 100 ARG CA C 13 57.45 0.4 . 1 . . . . . 100 ARG CA . 50649 1 388 . 1 . 1 100 100 ARG CB C 13 29.55 0.4 . 1 . . . . . 100 ARG CB . 50649 1 389 . 1 . 1 101 101 TRP H H 1 7.60 0.04 . 1 . . . . . 101 TRP H . 50649 1 390 . 1 . 1 101 101 TRP C C 13 172.15 0.4 . 1 . . . . . 101 TRP C . 50649 1 391 . 1 . 1 101 101 TRP CA C 13 57.21 0.4 . 1 . . . . . 101 TRP CA . 50649 1 392 . 1 . 1 101 101 TRP CB C 13 30.25 0.4 . 1 . . . . . 101 TRP CB . 50649 1 393 . 1 . 1 101 101 TRP N N 15 118.35 0.2 . 1 . . . . . 101 TRP N . 50649 1 394 . 1 . 1 102 102 LYS H H 1 8.21 0.04 . 1 . . . . . 102 LYS H . 50649 1 395 . 1 . 1 102 102 LYS C C 13 173.28 0.4 . 1 . . . . . 102 LYS C . 50649 1 396 . 1 . 1 102 102 LYS CA C 13 56.65 0.4 . 1 . . . . . 102 LYS CA . 50649 1 397 . 1 . 1 102 102 LYS CB C 13 32.33 0.4 . 1 . . . . . 102 LYS CB . 50649 1 398 . 1 . 1 102 102 LYS N N 15 121.16 0.2 . 1 . . . . . 102 LYS N . 50649 1 399 . 1 . 1 103 103 ASP H H 1 7.94 0.04 . 1 . . . . . 103 ASP H . 50649 1 400 . 1 . 1 103 103 ASP C C 13 173.67 0.4 . 1 . . . . . 103 ASP C . 50649 1 401 . 1 . 1 103 103 ASP CA C 13 54.09 0.4 . 1 . . . . . 103 ASP CA . 50649 1 402 . 1 . 1 103 103 ASP CB C 13 41.13 0.4 . 1 . . . . . 103 ASP CB . 50649 1 403 . 1 . 1 103 103 ASP N N 15 122.07 0.2 . 1 . . . . . 103 ASP N . 50649 1 404 . 1 . 1 104 104 GLY H H 1 8.03 0.04 . 1 . . . . . 104 GLY H . 50649 1 405 . 1 . 1 104 104 GLY C C 13 172.00 0.4 . 1 . . . . . 104 GLY C . 50649 1 406 . 1 . 1 104 104 GLY CA C 13 45.58 0.4 . 1 . . . . . 104 GLY CA . 50649 1 407 . 1 . 1 104 104 GLY N N 15 109.35 0.2 . 1 . . . . . 104 GLY N . 50649 1 408 . 1 . 1 105 105 TRP H H 1 7.78 0.04 . 1 . . . . . 105 TRP H . 50649 1 409 . 1 . 1 105 105 TRP C C 13 173.13 0.4 . 1 . . . . . 105 TRP C . 50649 1 410 . 1 . 1 105 105 TRP CA C 13 57.86 0.4 . 1 . . . . . 105 TRP CA . 50649 1 411 . 1 . 1 105 105 TRP CB C 13 28.74 0.4 . 1 . . . . . 105 TRP CB . 50649 1 412 . 1 . 1 105 105 TRP N N 15 121.31 0.2 . 1 . . . . . 105 TRP N . 50649 1 413 . 1 . 1 106 106 ASP H H 1 8.15 0.04 . 1 . . . . . 106 ASP H . 50649 1 414 . 1 . 1 106 106 ASP C C 13 173.67 0.4 . 1 . . . . . 106 ASP C . 50649 1 415 . 1 . 1 106 106 ASP CA C 13 54.12 0.4 . 1 . . . . . 106 ASP CA . 50649 1 416 . 1 . 1 106 106 ASP CB C 13 40.72 0.4 . 1 . . . . . 106 ASP CB . 50649 1 417 . 1 . 1 106 106 ASP N N 15 121.49 0.2 . 1 . . . . . 106 ASP N . 50649 1 418 . 1 . 1 107 107 GLU H H 1 8.06 0.04 . 1 . . . . . 107 GLU H . 50649 1 419 . 1 . 1 107 107 GLU C C 13 174.17 0.4 . 1 . . . . . 107 GLU C . 50649 1 420 . 1 . 1 107 107 GLU CA C 13 57.01 0.4 . 1 . . . . . 107 GLU CA . 50649 1 421 . 1 . 1 107 107 GLU CB C 13 29.12 0.4 . 1 . . . . . 107 GLU CB . 50649 1 422 . 1 . 1 107 107 GLU N N 15 121.84 0.2 . 1 . . . . . 107 GLU N . 50649 1 423 . 1 . 1 108 108 LEU H H 1 7.93 0.04 . 1 . . . . . 108 LEU H . 50649 1 424 . 1 . 1 108 108 LEU C C 13 175.09 0.4 . 1 . . . . . 108 LEU C . 50649 1 425 . 1 . 1 108 108 LEU CA C 13 55.44 0.4 . 1 . . . . . 108 LEU CA . 50649 1 426 . 1 . 1 108 108 LEU CB C 13 41.02 0.4 . 1 . . . . . 108 LEU CB . 50649 1 427 . 1 . 1 108 108 LEU N N 15 121.30 0.2 . 1 . . . . . 108 LEU N . 50649 1 428 . 1 . 1 109 109 GLU H H 1 7.92 0.04 . 1 . . . . . 109 GLU H . 50649 1 429 . 1 . 1 109 109 GLU C C 13 173.82 0.4 . 1 . . . . . 109 GLU C . 50649 1 430 . 1 . 1 109 109 GLU CA C 13 56.52 0.4 . 1 . . . . . 109 GLU CA . 50649 1 431 . 1 . 1 109 109 GLU CB C 13 29.09 0.4 . 1 . . . . . 109 GLU CB . 50649 1 432 . 1 . 1 109 109 GLU N N 15 120.10 0.2 . 1 . . . . . 109 GLU N . 50649 1 stop_ save_