data_30644 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30644 _Entry.Title ; Backbone-modified variant of zinc finger 2 from the transcription factor Sp1 DNA binding domain: altered helix, loop, turn, and sheet ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-19 _Entry.Accession_date 2019-07-19 _Entry.Last_release_date 2019-09-11 _Entry.Original_release_date 2019-09-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30644 stop_ 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 S. Rao S. R. . . 30644 2 W. Horne W. S. . . 30644 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA BINDING PROTEIN' . 30644 foldamer . 30644 proteomimetic . 30644 'zinc finger' . 30644 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30644 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 196 30644 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 . . 2020-06-19 . original BMRB . 30644 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6PV3 . 30644 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30644 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone-modified variant of zinc finger 2 from the transcription factor Sp1 DNA binding domain: altered helix, loop, turn, and sheet ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _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 S. Rao S. R. . . 30644 1 2 W. Horne W. S. . . 30644 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30644 _Assembly.ID 1 _Assembly.Name 'Transcription factor Sp1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _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 A yes . . . . . . 30644 1 2 'ZINC ION' 2 $entity_ZN B A no . . . . . . 30644 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 coordination single . 1 . 1 CYS 4 4 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30644 1 2 coordination single . 1 . 1 CYS 9 9 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30644 1 3 coordination single . 1 . 1 HIS 22 22 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30644 1 4 coordination single . 1 . 1 HIS 26 26 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30644 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30644 _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 ; PFXCTWXGCGKXFTRSXELQ XHKXTHXGEKX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'DNA-binding domain, zinc finger 2 residues 654-684' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3649.238 _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 . PRO . 30644 1 2 . PHE . 30644 1 3 . 9KK . 30644 1 4 . CYS . 30644 1 5 . THR . 30644 1 6 . TRP . 30644 1 7 . AIB . 30644 1 8 . GLY . 30644 1 9 . CYS . 30644 1 10 . GLY . 30644 1 11 . LYS . 30644 1 12 . MMO . 30644 1 13 . PHE . 30644 1 14 . THR . 30644 1 15 . ARG . 30644 1 16 . SER . 30644 1 17 . B3D . 30644 1 18 . GLU . 30644 1 19 . LEU . 30644 1 20 . GLN . 30644 1 21 . HMR . 30644 1 22 . HIS . 30644 1 23 . LYS . 30644 1 24 . HMR . 30644 1 25 . THR . 30644 1 26 . HIS . 30644 1 27 . B3T . 30644 1 28 . GLY . 30644 1 29 . GLU . 30644 1 30 . LYS . 30644 1 31 . NH2 . 30644 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 . PRO 1 1 30644 1 . PHE 2 2 30644 1 . 9KK 3 3 30644 1 . CYS 4 4 30644 1 . THR 5 5 30644 1 . TRP 6 6 30644 1 . AIB 7 7 30644 1 . GLY 8 8 30644 1 . CYS 9 9 30644 1 . GLY 10 10 30644 1 . LYS 11 11 30644 1 . MMO 12 12 30644 1 . PHE 13 13 30644 1 . THR 14 14 30644 1 . ARG 15 15 30644 1 . SER 16 16 30644 1 . B3D 17 17 30644 1 . GLU 18 18 30644 1 . LEU 19 19 30644 1 . GLN 20 20 30644 1 . HMR 21 21 30644 1 . HIS 22 22 30644 1 . LYS 23 23 30644 1 . HMR 24 24 30644 1 . THR 25 25 30644 1 . HIS 26 26 30644 1 . B3T 27 27 30644 1 . GLY 28 28 30644 1 . GLU 29 29 30644 1 . LYS 30 30 30644 1 . NH2 31 31 30644 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30644 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _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 65.409 _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 'ZINC ION' BMRB 30644 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 30644 2 ZN 'Three letter code' 30644 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 ZN $chem_comp_ZN 30644 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 30644 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30644 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 30644 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30644 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_9KK _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_9KK _Chem_comp.Entry_ID 30644 _Chem_comp.ID 9KK _Chem_comp.Provenance PDB _Chem_comp.Name 'N-methyl norleucine' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 9KK _Chem_comp.PDB_code 9KK _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-09-16 _Chem_comp.Modified_date 2017-09-16 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 9KK _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H15 N O2' _Chem_comp.Formula_weight 145.199 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5O45 _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 CCCCC(C(=O)O)NC SMILES 'OpenEye OEToolkits' 2.0.6 30644 9KK CCCC[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 30644 9KK CCCC[C@H](NC)C(O)=O SMILES_CANONICAL CACTVS 3.385 30644 9KK CCCC[CH](NC)C(O)=O SMILES CACTVS 3.385 30644 9KK FPDYKABXINADKS-LURJTMIESA-N InChIKey InChI 1.03 30644 9KK InChI=1S/C7H15NO2/c1-3-4-5-6(8-2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1 InChI InChI 1.03 30644 9KK 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 '(2~{S})-2-(methylamino)hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 30644 9KK 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 N N N N1 . N . . N 0 . . . 1 no no . . . . 22.767 . 5.599 . -18.053 . 0.728 1.422 -0.376 1 . 30644 9KK CE CE CE CE . C . . N 0 . . . 1 no no . . . . 19.799 . 0.931 . -19.022 . -4.354 0.120 0.093 2 . 30644 9KK CD CD CD CD . C . . N 0 . . . 1 no no . . . . 20.099 . 2.158 . -19.812 . -3.087 -0.636 -0.312 3 . 30644 9KK CG CG CG CG . C . . N 0 . . . 1 no no . . . . 21.331 . 2.963 . -19.191 . -1.858 0.120 0.197 4 . 30644 9KK CB CB CB C4 . C . . N 0 . . . 1 no no . . . . 21.475 . 4.386 . -19.790 . -0.590 -0.635 -0.208 5 . 30644 9KK CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.714 . 5.247 . -19.480 . 0.639 0.121 0.301 6 . 30644 9KK CM CM CM CM . C . . N 0 . . . 1 no no . . . . 21.906 . 6.694 . -17.623 . 1.472 2.390 0.442 7 . 30644 9KK C C C C . C . . N 0 . . . 1 no no . . . . 22.711 . 6.490 . -20.341 . 1.879 -0.683 0.009 8 . 30644 9KK O O O O . O . . N 0 . . . 1 no no . . . . 21.731 . 6.766 . -21.036 . 2.749 -0.220 -0.690 9 . 30644 9KK OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.836 . 7.225 . -20.382 . 2.018 -1.914 0.527 10 . 30644 9KK H H H H1 . H . . N 0 . . . 1 no no . . . . 22.510 . 4.787 . -17.530 . 1.144 1.326 -1.290 11 . 30644 9KK HE3 HE3 HE3 H3 . H . . N 0 . . . 1 no no . . . . 18.948 . 0.401 . -19.475 . -5.229 -0.419 -0.269 12 . 30644 9KK HE2 HE2 HE2 H4 . H . . N 0 . . . 1 no no . . . . 20.680 . 0.273 . -19.018 . -4.399 0.197 1.180 13 . 30644 9KK HE1 HE1 HE1 H5 . H . . N 0 . . . 1 no no . . . . 19.547 . 1.213 . -17.989 . -4.336 1.119 -0.341 14 . 30644 9KK HD2 HD2 HD2 H6 . H . . N 0 . . . 1 no no . . . . 19.212 . 2.808 . -19.815 . -3.104 -1.635 0.123 15 . 30644 9KK HD3 HD3 HD3 H7 . H . . N 0 . . . 1 no no . . . . 20.345 . 1.868 . -20.844 . -3.042 -0.713 -1.398 16 . 30644 9KK HG2 HG2 HG2 H8 . H . . N 0 . . . 1 no no . . . . 21.183 . 3.051 . -18.105 . -1.840 1.120 -0.238 17 . 30644 9KK HG3 HG3 HG3 H9 . H . . N 0 . . . 1 no no . . . . 22.256 . 2.401 . -19.390 . -1.903 0.197 1.283 18 . 30644 9KK HB2 HB2 HB2 H10 . H . . N 0 . . . 1 no no . . . . 20.600 . 4.960 . -19.450 . -0.608 -1.634 0.226 19 . 30644 9KK HB3 HB3 HB3 H11 . H . . N 0 . . . 1 no no . . . . 21.437 . 4.272 . -20.883 . -0.545 -0.712 -1.295 20 . 30644 9KK HA HA HA H12 . H . . N 0 . . . 1 no no . . . . 23.607 . 4.656 . -19.732 . 0.550 0.276 1.376 21 . 30644 9KK HM1 HM1 HM1 H13 . H . . N 0 . . . 1 no no . . . . 22.035 . 6.860 . -16.543 . 1.523 3.344 -0.082 22 . 30644 9KK HM3 HM3 HM3 H14 . H . . N 0 . . . 1 no no . . . . 22.177 . 7.609 . -18.170 . 0.963 2.526 1.396 23 . 30644 9KK HM2 HM2 HM2 H15 . H . . N 0 . . . 1 no no . . . . 20.857 . 6.439 . -17.832 . 2.481 2.018 0.618 24 . 30644 9KK HXT HXT HXT H16 . H . . N 0 . . . 1 no no . . . . 23.728 . 7.937 . -21.002 . 2.831 -2.391 0.312 25 . 30644 9KK 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 O C no N 1 . 30644 9KK 2 . SING C CA no N 2 . 30644 9KK 3 . SING CD CG no N 3 . 30644 9KK 4 . SING CD CE no N 4 . 30644 9KK 5 . SING CB CA no N 5 . 30644 9KK 6 . SING CB CG no N 6 . 30644 9KK 7 . SING CA N no N 7 . 30644 9KK 8 . SING N CM no N 8 . 30644 9KK 9 . SING C OXT no N 9 . 30644 9KK 10 . SING N H no N 10 . 30644 9KK 11 . SING CE HE3 no N 11 . 30644 9KK 12 . SING CE HE2 no N 12 . 30644 9KK 13 . SING CE HE1 no N 13 . 30644 9KK 14 . SING CD HD2 no N 14 . 30644 9KK 15 . SING CD HD3 no N 15 . 30644 9KK 16 . SING CG HG2 no N 16 . 30644 9KK 17 . SING CG HG3 no N 17 . 30644 9KK 18 . SING CB HB2 no N 18 . 30644 9KK 19 . SING CB HB3 no N 19 . 30644 9KK 20 . SING CA HA no N 20 . 30644 9KK 21 . SING CM HM1 no N 21 . 30644 9KK 22 . SING CM HM3 no N 22 . 30644 9KK 23 . SING CM HM2 no N 23 . 30644 9KK 24 . SING OXT HXT no N 24 . 30644 9KK stop_ save_ save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 30644 _Chem_comp.ID AIB _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AIB _Chem_comp.PDB_code AIB _Chem_comp.Ambiguous_flag no _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 . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) _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 ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1AMT _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 CC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30644 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30644 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 30644 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30644 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 30644 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 30644 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 30644 AIB 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 '2-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30644 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30644 AIB 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 N N N N . N . . N 0 . . . 1 no no . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 30644 AIB CA CA CA CA . C . . N 0 . . . 1 no no . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 30644 AIB C C C C . C . . N 0 . . . 1 no no . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 30644 AIB O O O O1 . O . . N 0 . . . 1 no no . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 30644 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 30644 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 30644 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 30644 AIB H H H 1HN . H . . N 0 . . . 1 no no . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 30644 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 30644 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 30644 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 no no . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 30644 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 no no . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 30644 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 no no . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 30644 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 no no . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 30644 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 no no . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 30644 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 no no . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 30644 AIB 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 N CA no N 1 . 30644 AIB 2 . SING N H no N 2 . 30644 AIB 3 . SING N H2 no N 3 . 30644 AIB 4 . SING CA C no N 4 . 30644 AIB 5 . SING CA CB1 no N 5 . 30644 AIB 6 . SING CA CB2 no N 6 . 30644 AIB 7 . DOUB C O no N 7 . 30644 AIB 8 . SING C OXT no N 8 . 30644 AIB 9 . SING OXT HO2 no N 9 . 30644 AIB 10 . SING CB1 HB11 no N 10 . 30644 AIB 11 . SING CB1 HB12 no N 11 . 30644 AIB 12 . SING CB1 HB13 no N 12 . 30644 AIB 13 . SING CB2 HB21 no N 13 . 30644 AIB 14 . SING CB2 HB22 no N 14 . 30644 AIB 15 . SING CB2 HB23 no N 15 . 30644 AIB stop_ save_ save_chem_comp_B3D _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3D _Chem_comp.Entry_ID 30644 _Chem_comp.ID B3D _Chem_comp.Provenance PDB _Chem_comp.Name '3-AMINOPENTANEDIOIC ACID' _Chem_comp.Type PEPTIDE-LIKE _Chem_comp.BMRB_code B3D _Chem_comp.PDB_code B3D _Chem_comp.Ambiguous_flag no _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 . _Chem_comp.One_letter_code D _Chem_comp.Three_letter_code B3D _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10) _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 ASP _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 BETA-HOMOASPARTATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 BBJIPMIXTXKYLZ-UHFFFAOYSA-N InChIKey InChI 1.03 30644 B3D C(C(CC(=O)O)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 30644 B3D C(C(CC(=O)O)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30644 B3D InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10) InChI InChI 1.03 30644 B3D NC(CC(O)=O)CC(O)=O SMILES CACTVS 3.370 30644 B3D NC(CC(O)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.370 30644 B3D O=C(O)CC(N)CC(=O)O SMILES ACDLabs 12.01 30644 B3D 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-aminopentanedioic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 30644 B3D '3-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30644 B3D 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 OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . -3.773 . -8.508 . -0.815 . 3.689 -0.647 0.077 1 . 30644 B3D CD CD CD CD . C . . N 0 . . . 1 no no . . . . -2.684 . -8.200 . -1.360 . 2.471 -0.086 0.147 2 . 30644 B3D OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . -2.435 . -8.502 . -2.546 . 2.360 1.085 0.421 3 . 30644 B3D CG CG CG CG . C . . N 0 . . . 1 no no . . . . -1.591 . -7.486 . -0.614 . 1.242 -0.918 -0.117 4 . 30644 B3D CB CB CB CB . C . . N 0 . . . 1 no no . . . . -1.931 . -6.074 . -0.121 . -0.005 -0.045 0.025 5 . 30644 B3D N N N N . N . . N 0 . . . 1 no no . . . . -2.878 . -5.366 . -0.972 . -0.003 0.987 -1.020 6 . 30644 B3D CA CA CA CA . C . . N 0 . . . 1 no no . . . . -0.617 . -5.300 . -0.074 . -1.256 -0.914 -0.120 7 . 30644 B3D C C C C . C . . N 0 . . . 1 no no . . . . -0.677 . -4.342 . 1.091 . -2.482 -0.078 0.142 8 . 30644 B3D O O O O . O . . N 0 . . . 1 no no . . . . -0.421 . -4.723 . 2.241 . -2.368 1.093 0.417 9 . 30644 B3D OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -1.038 . -3.093 . 0.784 . -3.702 -0.634 0.071 10 . 30644 B3D HE1 HE1 HE1 HOE1 . H . . N 0 . . . 1 no no . . . . -4.318 . -8.976 . -1.437 . 4.447 -0.073 0.255 11 . 30644 B3D HG3 HG3 HG3 HG1 . H . . N 0 . . . 1 no no . . . . -1.327 . -8.095 . 0.263 . 1.288 -1.324 -1.128 12 . 30644 B3D HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . -0.721 . -7.410 . -1.282 . 1.197 -1.737 0.601 13 . 30644 B3D HB HB HB HB . H . . N 0 . . . 1 no no . . . . -2.334 . -6.146 . 0.900 . -0.005 0.431 1.006 14 . 30644 B3D H H H HN1 . H . . N 0 . . . 1 no no . . . . -3.053 . -4.457 . -0.593 . 0.780 1.615 -0.907 15 . 30644 B3D H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . -2.496 . -5.275 . -1.892 . -0.003 0.571 -1.939 16 . 30644 B3D HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 0.222 . -5.998 . 0.061 . -1.302 -1.319 -1.130 17 . 30644 B3D HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . -0.481 . -4.740 . -1.011 . -1.214 -1.733 0.599 18 . 30644 B3D HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -1.063 . -2.567 . 1.575 . -4.458 -0.058 0.247 19 . 30644 B3D 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 OE1 CD no N 1 . 30644 B3D 2 . SING OE1 HE1 no N 2 . 30644 B3D 3 . DOUB CD OE2 no N 3 . 30644 B3D 4 . SING CD CG no N 4 . 30644 B3D 5 . SING CG CB no N 5 . 30644 B3D 6 . SING CG HG3 no N 6 . 30644 B3D 7 . SING CG HG2 no N 7 . 30644 B3D 8 . SING CB N no N 8 . 30644 B3D 9 . SING CB CA no N 9 . 30644 B3D 10 . SING CB HB no N 10 . 30644 B3D 11 . SING N H no N 11 . 30644 B3D 12 . SING N H2 no N 12 . 30644 B3D 13 . SING CA C no N 13 . 30644 B3D 14 . SING CA HA1 no N 14 . 30644 B3D 15 . SING CA HA2 no N 15 . 30644 B3D 16 . SING C OXT no N 16 . 30644 B3D 17 . DOUB C O no N 17 . 30644 B3D 18 . SING OXT HXT no N 18 . 30644 B3D stop_ save_ save_chem_comp_B3T _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3T _Chem_comp.Entry_ID 30644 _Chem_comp.ID B3T _Chem_comp.Provenance PDB _Chem_comp.Name '3-amino-2,3,5-trideoxy-D-threo-pentonic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3T _Chem_comp.PDB_code B3T _Chem_comp.Ambiguous_flag no _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 . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code B3T _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O3' _Chem_comp.Formula_weight 133.146 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3F4Z _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 CC(C(CC(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 30644 B3T C[C@@H](O)[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30644 B3T C[C@H]([C@@H](CC(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30644 B3T C[CH](O)[CH](N)CC(O)=O SMILES CACTVS 3.341 30644 B3T InChI=1S/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m1/s1 InChI InChI 1.03 30644 B3T NIVRJEWVLMOZNV-QWWZWVQMSA-N InChIKey InChI 1.03 30644 B3T O=C(O)CC(N)C(O)C SMILES ACDLabs 10.04 30644 B3T 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 '(3R,4R)-3-amino-4-hydroxy-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30644 B3T '3-amino-2,3,5-trideoxy-D-threo-pentonic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30644 B3T 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 CG CG CG CG . C . . R 0 . . . 1 no no . . . . 21.447 . -0.848 . 48.592 . -1.835 0.362 -0.504 1 . 30644 B3T OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 20.867 . -2.113 . 48.225 . -2.055 1.301 0.551 2 . 30644 B3T CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . 21.338 . -0.655 . 50.100 . -2.947 -0.689 -0.492 3 . 30644 B3T CB CB CB CB . C . . R 0 . . . 1 no no . . . . 20.692 . 0.258 . 47.854 . -0.483 -0.324 -0.301 4 . 30644 B3T N N N N . N . . N 0 . . . 1 no no . . . . 20.850 . 1.551 . 48.487 . -0.519 -1.125 0.930 5 . 30644 B3T CA CA CA CA . C . . N 0 . . . 1 no no . . . . 19.200 . -0.093 . 47.772 . 0.615 0.735 -0.189 6 . 30644 B3T C C C C . C . . N 0 . . . 1 no no . . . . 18.818 . -0.743 . 46.466 . 1.960 0.059 -0.112 7 . 30644 B3T O O O O . O . . N 0 . . . 1 no no . . . . 19.232 . -0.372 . 45.370 . 2.033 -1.147 -0.145 8 . 30644 B3T HG HG HG HG . H . . N 0 . . . 1 no no . . . . 22.511 . -0.816 . 48.315 . -1.838 0.883 -1.461 9 . 30644 B3T HOD1 HOD1 HOD1 HOD1 . H . . N 0 . . . 0 no no . . . . 20.739 . -2.142 . 47.284 . -2.065 0.905 1.433 10 . 30644 B3T H1D2 H1D2 H1D2 H1D2 . H . . N 0 . . . 0 no no . . . . 21.312 . -1.637 . 50.595 . -3.910 -0.200 -0.636 11 . 30644 B3T H2D2 H2D2 H2D2 H2D2 . H . . N 0 . . . 0 no no . . . . 22.208 . -0.086 . 50.460 . -2.779 -1.405 -1.297 12 . 30644 B3T H3D2 H3D2 H3D2 H3D2 . H . . N 0 . . . 0 no no . . . . 20.416 . -0.103 . 50.333 . -2.944 -1.210 0.465 13 . 30644 B3T HB HB HB HB . H . . N 0 . . . 1 no no . . . . 21.122 . 0.327 . 46.844 . -0.274 -0.975 -1.151 14 . 30644 B3T HN HN HN HN . H . . N 0 . . . 1 no no . . . . 21.698 . 1.976 . 48.170 . 0.340 -1.639 1.052 15 . 30644 B3T HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.964 . -0.792 . 48.588 . 0.584 1.385 -1.063 16 . 30644 B3T HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 18.634 . 0.847 . 47.852 . 0.456 1.329 0.711 17 . 30644 B3T HNA HNA HNA HNA . H . . N 0 . . . 1 no no . . . . 20.886 . 1.435 . 49.480 . -0.711 -0.544 1.733 18 . 30644 B3T OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.921 . -1.856 . 46.505 . 3.077 0.796 -0.008 19 . 30644 B3T HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.764 . -2.168 . 45.622 . 3.916 0.318 0.037 20 . 30644 B3T 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 CG CD2 no N 1 . 30644 B3T 2 . SING OD1 CG no N 2 . 30644 B3T 3 . SING CD2 H1D2 no N 3 . 30644 B3T 4 . SING CD2 H2D2 no N 4 . 30644 B3T 5 . SING CD2 H3D2 no N 5 . 30644 B3T 6 . SING CB CG no N 6 . 30644 B3T 7 . SING CB N no N 7 . 30644 B3T 8 . SING N HNA no N 8 . 30644 B3T 9 . SING CA CB no N 9 . 30644 B3T 10 . SING CA HA no N 10 . 30644 B3T 11 . SING CA HAA no N 11 . 30644 B3T 12 . SING C CA no N 12 . 30644 B3T 13 . SING C OXT no N 13 . 30644 B3T 14 . DOUB O C no N 14 . 30644 B3T 15 . SING HG CG no N 15 . 30644 B3T 16 . SING HOD1 OD1 no N 16 . 30644 B3T 17 . SING HB CB no N 17 . 30644 B3T 18 . SING HN N no N 18 . 30644 B3T 19 . SING OXT HXT no N 19 . 30644 B3T stop_ save_ save_chem_comp_HMR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HMR _Chem_comp.Entry_ID 30644 _Chem_comp.ID HMR _Chem_comp.Provenance PDB _Chem_comp.Name BETA-HOMOARGININE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HMR _Chem_comp.PDB_code HMR _Chem_comp.Ambiguous_flag no _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 . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code HMR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H16N4O2/c8-5(4-6(12)13)2-1-3-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 _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 ARG _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H16 N4 O2' _Chem_comp.Formula_weight 188.228 _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 1ABI _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 C(CC(CC(=O)O)N)CNC(=N)N SMILES 'OpenEye OEToolkits' 1.5.0 30644 HMR C(C[C@@H](CC(=O)O)N)CNC(=N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30644 HMR InChI=1S/C7H16N4O2/c8-5(4-6(12)13)2-1-3-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 InChI InChI 1.03 30644 HMR N[C@@H](CCCNC(N)=N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30644 HMR N[CH](CCCNC(N)=N)CC(O)=O SMILES CACTVS 3.341 30644 HMR O=C(O)CC(N)CCCNC(=[N@H])N SMILES ACDLabs 10.04 30644 HMR VNWXCGKMEWXYBP-YFKPBYRVSA-N InChIKey InChI 1.03 30644 HMR 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 '(3S)-3-amino-6-carbamimidamido-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30644 HMR '(3S)-3-amino-6-carbamimidamidohexanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30644 HMR 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 N N N N . N . . N 0 . . . 1 no no . . . . 16.227 . -12.065 . 21.004 . 1.162 -0.867 1.789 1 . 30644 HMR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 14.803 . -12.168 . 20.579 . 0.103 0.146 1.709 2 . 30644 HMR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 13.864 . -11.820 . 21.722 . -0.665 -0.020 0.397 3 . 30644 HMR CG CG CG CG . C . . N 0 . . . 1 no no . . . . 12.528 . -11.183 . 21.356 . 0.294 0.150 -0.781 4 . 30644 HMR CD CD CD CD . C . . N 0 . . . 1 no no . . . . 11.820 . -10.870 . 22.639 . -0.474 -0.017 -2.093 5 . 30644 HMR NE NE NE NE . N . . N 0 . . . 1 no no . . . . 11.510 . -12.109 . 23.371 . 0.444 0.146 -3.222 6 . 30644 HMR CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 10.790 . -12.013 . 24.478 . -0.022 0.038 -4.510 7 . 30644 HMR NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 10.515 . -10.776 . 24.939 . -1.283 -0.210 -4.728 8 . 30644 HMR NH2 NH2 NH2 NH2 . N . . N 0 . . . 1 no no . . . . 10.332 . -13.076 . 25.107 . 0.839 0.192 -5.570 9 . 30644 HMR C C C C . C . . N 0 . . . 1 no no . . . . 15.118 . -12.178 . 18.223 . -0.099 0.140 4.181 10 . 30644 HMR O O O O . O . . N 0 . . . 1 no no . . . . 14.523 . -13.239 . 17.904 . 1.086 0.371 4.161 11 . 30644 HMR CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 no no . . . . 14.481 . -11.324 . 19.333 . -0.856 -0.024 2.888 12 . 30644 HMR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 16.340 . -11.828 . 17.772 . -0.742 0.031 5.354 13 . 30644 HMR H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.857 . -12.298 . 20.236 . 1.707 -0.785 0.944 14 . 30644 HMR H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 16.414 . -12.633 . 21.830 . 0.706 -1.767 1.753 15 . 30644 HMR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 14.640 . -13.233 . 20.292 . 0.548 1.140 1.745 16 . 30644 HMR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 13.684 . -12.728 . 22.343 . -1.111 -1.014 0.361 17 . 30644 HMR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.396 . -11.169 . 22.454 . -1.451 0.732 0.338 18 . 30644 HMR HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 12.635 . -10.296 . 20.688 . 0.739 1.144 -0.745 19 . 30644 HMR HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 11.920 . -11.810 . 20.663 . 1.080 -0.602 -0.722 20 . 30644 HMR HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 12.396 . -10.150 . 23.266 . -0.920 -1.011 -2.129 21 . 30644 HMR HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 10.909 . -10.249 . 22.469 . -1.260 0.735 -2.152 22 . 30644 HMR HE HE HE HNE . H . . N 0 . . . 1 no no . . . . 12.379 . -12.600 . 23.578 . 1.383 0.331 -3.061 23 . 30644 HMR HH1 HH1 HH1 HN1 . H . . N 0 . . . 1 no no . . . . 11.221 . -10.128 . 24.590 . -1.613 -0.286 -5.637 24 . 30644 HMR HH21 HH21 HH21 1HN2 . H . . N 0 . . . 0 no no . . . . 9.777 . -13.002 . 25.959 . 0.510 0.115 -6.479 25 . 30644 HMR HH22 HH22 HH22 2HN2 . H . . N 0 . . . 0 no no . . . . 11.125 . -13.686 . 25.303 . 1.778 0.377 -5.408 26 . 30644 HMR HC1 HC1 HC1 1HC . H . . N 0 . . . 1 no no . . . . 13.403 . -11.077 . 19.187 . -1.642 0.728 2.829 27 . 30644 HMR HC2 HC2 HC2 2HC . H . . N 0 . . . 1 no no . . . . 14.819 . -10.262 . 19.373 . -1.302 -1.018 2.853 28 . 30644 HMR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 16.789 . -11.026 . 18.013 . -0.256 0.137 6.183 29 . 30644 HMR 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 N CA no N 1 . 30644 HMR 2 . SING N H no N 2 . 30644 HMR 3 . SING N H2 no N 3 . 30644 HMR 4 . SING CA CB no N 4 . 30644 HMR 5 . SING CA CH2 no N 5 . 30644 HMR 6 . SING CA HA no N 6 . 30644 HMR 7 . SING CB CG no N 7 . 30644 HMR 8 . SING CB HB2 no N 8 . 30644 HMR 9 . SING CB HB3 no N 9 . 30644 HMR 10 . SING CG CD no N 10 . 30644 HMR 11 . SING CG HG2 no N 11 . 30644 HMR 12 . SING CG HG3 no N 12 . 30644 HMR 13 . SING CD NE no N 13 . 30644 HMR 14 . SING CD HD2 no N 14 . 30644 HMR 15 . SING CD HD3 no N 15 . 30644 HMR 16 . SING NE CZ no N 16 . 30644 HMR 17 . SING NE HE no N 17 . 30644 HMR 18 . DOUB CZ NH1 no N 18 . 30644 HMR 19 . SING CZ NH2 no N 19 . 30644 HMR 20 . SING NH1 HH1 no N 20 . 30644 HMR 21 . SING NH2 HH21 no N 21 . 30644 HMR 22 . SING NH2 HH22 no N 22 . 30644 HMR 23 . DOUB C O no N 23 . 30644 HMR 24 . SING C CH2 no N 24 . 30644 HMR 25 . SING C OXT no N 25 . 30644 HMR 26 . SING CH2 HC1 no N 26 . 30644 HMR 27 . SING CH2 HC2 no N 27 . 30644 HMR 28 . SING OXT HXT no N 28 . 30644 HMR stop_ save_ save_chem_comp_MMO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MMO _Chem_comp.Entry_ID 30644 _Chem_comp.ID MMO _Chem_comp.Provenance PDB _Chem_comp.Name N~2~-methyl-L-arginine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MMO _Chem_comp.PDB_code MMO _Chem_comp.Ambiguous_flag no _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 . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code MMO _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1 _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 ARG _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H16 N4 O2' _Chem_comp.Formula_weight 188.228 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EB1 _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 CNC(CCCNC(=N)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 30644 MMO CN[C@@H](CCCNC(N)=N)C(O)=O SMILES_CANONICAL CACTVS 3.370 30644 MMO CN[CH](CCCNC(N)=N)C(O)=O SMILES CACTVS 3.370 30644 MMO InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1 InChI InChI 1.03 30644 MMO NTWVQPHTOUKMDI-YFKPBYRVSA-N InChIKey InChI 1.03 30644 MMO O=C(O)C(NC)CCCNC(=[N@H])N SMILES ACDLabs 12.01 30644 MMO [H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30644 MMO 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 '(2S)-5-carbamimidamido-2-(methylamino)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30644 MMO N~2~-methyl-L-arginine 'SYSTEMATIC NAME' ACDLabs 12.01 30644 MMO 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 N N N N . N . . N 0 . . . 1 no no . . . . 13.133 . -11.401 . 15.837 . 2.160 -1.382 0.531 1 . 30644 MMO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 14.461 . -11.725 . 16.444 . 2.018 -0.169 -0.287 2 . 30644 MMO C C C C . C . . N 0 . . . 1 no no . . . . 14.731 . -10.762 . 17.610 . 3.190 0.744 -0.037 3 . 30644 MMO O O O O . O . . N 0 . . . 1 no no . . . . 15.622 . -9.910 . 17.535 . 3.780 0.697 1.016 4 . 30644 MMO CB CB CB CB . C . . N 0 . . . 1 no no . . . . 15.600 . -11.697 . 15.361 . 0.721 0.550 0.088 5 . 30644 MMO CG CG CG CG . C . . N 0 . . . 1 no no . . . . 15.302 . -12.698 . 14.211 . -0.475 -0.329 -0.282 6 . 30644 MMO CD CD CD CD . C . . N 0 . . . 1 no no . . . . 16.434 . -12.730 . 13.160 . -1.772 0.391 0.093 7 . 30644 MMO NE NE NE NE . N . . N 0 . . . 1 no no . . . . 16.663 . -11.409 . 12.544 . -2.918 -0.451 -0.261 8 . 30644 MMO CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 17.663 . -11.179 . 11.711 . -4.196 -0.010 -0.016 9 . 30644 MMO NH2 NH2 NH2 NH2 . N . . N 0 . . . 1 no no . . . . 18.536 . -12.110 . 11.361 . -4.400 1.221 0.561 10 . 30644 MMO NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 17.800 . -9.951 . 11.183 . -5.216 -0.759 -0.331 11 . 30644 MMO CN CN CN CN . C . . N 0 . . . 1 no no . . . . 12.809 . -10.043 . 15.332 . 3.015 -2.371 -0.138 12 . 30644 MMO H2 H2 H2 H . H . . N 0 . . . 1 no yes . . . . 13.045 . -12.008 . 15.047 . 2.514 -1.159 1.449 13 . 30644 MMO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 14.446 . -12.750 . 16.843 . 1.990 -0.444 -1.342 14 . 30644 MMO HCB1 HCB1 HCB1 HCB1 . H . . N 0 . . . 0 no no . . . . 15.669 . -10.682 . 14.942 . 0.711 0.746 1.160 15 . 30644 MMO HCB2 HCB2 HCB2 HCB2 . H . . N 0 . . . 0 no no . . . . 16.552 . -11.973 . 15.837 . 0.660 1.494 -0.454 16 . 30644 MMO HCG1 HCG1 HCG1 HCG1 . H . . N 0 . . . 0 no no . . . . 15.194 . -13.705 . 14.641 . -0.465 -0.525 -1.354 17 . 30644 MMO HCG2 HCG2 HCG2 HCG2 . H . . N 0 . . . 0 no no . . . . 14.370 . -12.393 . 13.713 . -0.413 -1.273 0.260 18 . 30644 MMO HCD1 HCD1 HCD1 HCD1 . H . . N 0 . . . 0 no no . . . . 17.362 . -13.051 . 13.655 . -1.782 0.586 1.165 19 . 30644 MMO HCD2 HCD2 HCD2 HCD2 . H . . N 0 . . . 0 no no . . . . 16.157 . -13.442 . 12.369 . -1.834 1.334 -0.449 20 . 30644 MMO HH21 HH21 HH21 HH21 . H . . N 0 . . . 0 no no . . . . 19.272 . -11.890 . 10.720 . -3.642 1.778 0.795 21 . 30644 MMO HH22 HH22 HH22 HH22 . H . . N 0 . . . 0 no no . . . . 18.460 . -13.033 . 11.737 . -5.303 1.532 0.734 22 . 30644 MMO HH11 HH11 HH11 HH11 . H . . N 0 . . . 0 no no . . . . 18.582 . -9.895 . 10.563 . -6.118 -0.448 -0.158 23 . 30644 MMO HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 no no . . . . 11.785 . -10.035 . 14.931 . 3.092 -3.264 0.483 24 . 30644 MMO HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 12.886 . -9.318 . 16.155 . 2.581 -2.635 -1.102 25 . 30644 MMO HC3 HC3 HC3 HC3 . H . . N 0 . . . 1 no no . . . . 13.516 . -9.770 . 14.535 . 4.008 -1.949 -0.290 26 . 30644 MMO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 14.093 . -10.648 . 18.885 . 3.579 1.612 -0.985 27 . 30644 MMO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 14.498 . -9.946 . 19.381 . 4.336 2.177 -0.779 28 . 30644 MMO HE HE HE HE . H . . N 0 . . . 1 no no . . . . 16.038 . -10.660 . 12.765 . -2.774 -1.320 -0.668 29 . 30644 MMO 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 N CA no N 1 . 30644 MMO 2 . SING N CN no N 2 . 30644 MMO 3 . SING N H2 no N 3 . 30644 MMO 4 . SING CA C no N 4 . 30644 MMO 5 . SING CA CB no N 5 . 30644 MMO 6 . SING CA HA no N 6 . 30644 MMO 7 . DOUB C O no N 7 . 30644 MMO 8 . SING CB CG no N 8 . 30644 MMO 9 . SING CB HCB1 no N 9 . 30644 MMO 10 . SING CB HCB2 no N 10 . 30644 MMO 11 . SING CG CD no N 11 . 30644 MMO 12 . SING CG HCG1 no N 12 . 30644 MMO 13 . SING CG HCG2 no N 13 . 30644 MMO 14 . SING CD NE no N 14 . 30644 MMO 15 . SING CD HCD1 no N 15 . 30644 MMO 16 . SING CD HCD2 no N 16 . 30644 MMO 17 . SING NE CZ no N 17 . 30644 MMO 18 . SING CZ NH2 no N 18 . 30644 MMO 19 . DOUB CZ NH1 no N 19 . 30644 MMO 20 . SING NH2 HH21 no N 20 . 30644 MMO 21 . SING NH2 HH22 no N 21 . 30644 MMO 22 . SING NH1 HH11 no N 22 . 30644 MMO 23 . SING CN HC1 no N 23 . 30644 MMO 24 . SING CN HC2 no N 24 . 30644 MMO 25 . SING CN HC3 no N 25 . 30644 MMO 26 . SING C OXT no N 26 . 30644 MMO 27 . SING OXT HXT no N 27 . 30644 MMO 28 . SING NE HE no N 28 . 30644 MMO stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30644 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 30644 NH2 N SMILES ACDLabs 10.04 30644 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30644 NH2 [NH2] SMILES CACTVS 3.341 30644 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30644 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30644 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30644 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30644 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30644 NH2 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 N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30644 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30644 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30644 NH2 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 N HN1 no N 1 . 30644 NH2 2 . SING N HN2 no N 2 . 30644 NH2 stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 30644 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _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 InChI=1S/Zn/q+2 InChI InChI 1.03 30644 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30644 ZN [Zn++] SMILES CACTVS 3.341 30644 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30644 ZN [Zn+2] SMILES ACDLabs 10.04 30644 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30644 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30644 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 30644 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30644 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30644 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30644 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.2 mM zinc finger 2 from transcription factor Sp1 DNA-binding domain, fully modified variant, 10 mM [U-2H] TRIS, 0.05 mM DSS, 1.8 mM zinc chloride, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _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 entity_1 'natural abundance' . . 1 $entity_1 . . 1.2 . . mM . . . . 30644 1 2 TRIS [U-2H] . . . . . . 10 . . mM . . . . 30644 1 3 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 30644 1 4 'zinc chloride' 'natural abundance' . . . . . . 1.8 . . mM . . . . 30644 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 30644 _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' 10 . mM 30644 1 pH 6 . pH* 30644 1 pressure 1 . atm 30644 1 temperature 298 . K 30644 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30644 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30644 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30644 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30644 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30644 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30644 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30644 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30644 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30644 3 . 'structure calculation' 30644 3 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 30644 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30644 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 700 . . . 30644 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 30644 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30644 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30644 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30644 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 30644 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30644 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 30644 _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-1H TOCSY' . . . 30644 1 2 '2D 1H-1H COSY' . . . 30644 1 3 '2D 1H-1H NOESY' . . . 30644 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 1 1 PRO HA H 1 4.377 0.000 . 1 . . . . A 1 PRO HA . 30644 1 2 . 1 . 1 1 1 PRO HB2 H 1 2.327 0.000 . 2 . . . . A 1 PRO HB2 . 30644 1 3 . 1 . 1 1 1 PRO HB3 H 1 1.758 0.002 . 2 . . . . A 1 PRO HB3 . 30644 1 4 . 1 . 1 1 1 PRO HG2 H 1 1.986 0.004 . 2 . . . . A 1 PRO HG2 . 30644 1 5 . 1 . 1 1 1 PRO HG3 H 1 1.904 0.000 . 2 . . . . A 1 PRO HG3 . 30644 1 6 . 1 . 1 1 1 PRO HD2 H 1 3.322 0.001 . 1 . . . . A 1 PRO HD2 . 30644 1 7 . 1 . 1 1 1 PRO HD3 H 1 3.322 0.001 . 1 . . . . A 1 PRO HD3 . 30644 1 8 . 1 . 1 2 2 PHE H H 1 9.405 0.003 . 1 . . . . A 2 PHE H . 30644 1 9 . 1 . 1 2 2 PHE HA H 1 5.055 0.001 . 1 . . . . A 2 PHE HA . 30644 1 10 . 1 . 1 2 2 PHE HB2 H 1 3.147 0.002 . 2 . . . . A 2 PHE HB2 . 30644 1 11 . 1 . 1 2 2 PHE HB3 H 1 2.617 0.002 . 2 . . . . A 2 PHE HB3 . 30644 1 12 . 1 . 1 2 2 PHE HD1 H 1 7.186 0.002 . 1 . . . . A 2 PHE HD1 . 30644 1 13 . 1 . 1 2 2 PHE HD2 H 1 7.186 0.002 . 1 . . . . A 2 PHE HD2 . 30644 1 14 . 1 . 1 2 2 PHE HE1 H 1 7.489 0.001 . 1 . . . . A 2 PHE HE1 . 30644 1 15 . 1 . 1 2 2 PHE HE2 H 1 7.489 0.001 . 1 . . . . A 2 PHE HE2 . 30644 1 16 . 1 . 1 2 2 PHE HZ H 1 7.434 0.001 . 1 . . . . A 2 PHE HZ . 30644 1 17 . 1 . 1 3 3 9KK HA H 1 5.434 0.002 . 1 . . . . A 3 9KK HA . 30644 1 18 . 1 . 1 3 3 9KK HB2 H 1 1.522 0.004 . 2 . . . . A 3 9KK HB2 . 30644 1 19 . 1 . 1 3 3 9KK HB3 H 1 1.926 0.002 . 2 . . . . A 3 9KK HB3 . 30644 1 20 . 1 . 1 3 3 9KK QD H 1 1.242 0.004 . 1 . . . . A 3 9KK QD . 30644 1 21 . 1 . 1 3 3 9KK QE H 1 0.820 0.001 . 1 . . . . A 3 9KK QE . 30644 1 22 . 1 . 1 3 3 9KK QG H 1 1.074 0.006 . 1 . . . . A 3 9KK QG . 30644 1 23 . 1 . 1 3 3 9KK QM H 1 3.481 0.002 . 1 . . . . A 3 9KK QM . 30644 1 24 . 1 . 1 4 4 CYS H H 1 9.091 0.002 . 1 . . . . A 4 CYS H . 30644 1 25 . 1 . 1 4 4 CYS HA H 1 4.557 0.001 . 1 . . . . A 4 CYS HA . 30644 1 26 . 1 . 1 4 4 CYS HB2 H 1 3.445 0.001 . 2 . . . . A 4 CYS HB2 . 30644 1 27 . 1 . 1 4 4 CYS HB3 H 1 2.917 0.000 . 2 . . . . A 4 CYS HB3 . 30644 1 28 . 1 . 1 5 5 THR HA H 1 4.516 0.002 . 1 . . . . A 5 THR HA . 30644 1 29 . 1 . 1 5 5 THR HB H 1 4.685 0.000 . 1 . . . . A 5 THR HB . 30644 1 30 . 1 . 1 5 5 THR HG21 H 1 1.300 0.001 . 1 . . . . A 5 THR HG21 . 30644 1 31 . 1 . 1 5 5 THR HG22 H 1 1.300 0.001 . 1 . . . . A 5 THR HG22 . 30644 1 32 . 1 . 1 5 5 THR HG23 H 1 1.300 0.001 . 1 . . . . A 5 THR HG23 . 30644 1 33 . 1 . 1 6 6 TRP H H 1 8.707 0.000 . 1 . . . . A 6 TRP H . 30644 1 34 . 1 . 1 6 6 TRP HA H 1 3.992 0.001 . 1 . . . . A 6 TRP HA . 30644 1 35 . 1 . 1 6 6 TRP HB2 H 1 2.728 0.002 . 2 . . . . A 6 TRP HB2 . 30644 1 36 . 1 . 1 6 6 TRP HB3 H 1 2.535 0.001 . 2 . . . . A 6 TRP HB3 . 30644 1 37 . 1 . 1 6 6 TRP HD1 H 1 6.864 0.000 . 1 . . . . A 6 TRP HD1 . 30644 1 38 . 1 . 1 6 6 TRP HE1 H 1 10.113 0.000 . 1 . . . . A 6 TRP HE1 . 30644 1 39 . 1 . 1 6 6 TRP HE3 H 1 7.395 0.000 . 1 . . . . A 6 TRP HE3 . 30644 1 40 . 1 . 1 6 6 TRP HZ2 H 1 7.484 0.000 . 1 . . . . A 6 TRP HZ2 . 30644 1 41 . 1 . 1 6 6 TRP HZ3 H 1 7.069 0.000 . 1 . . . . A 6 TRP HZ3 . 30644 1 42 . 1 . 1 6 6 TRP HH2 H 1 7.162 0.001 . 1 . . . . A 6 TRP HH2 . 30644 1 43 . 1 . 1 7 7 AIB H H 1 8.323 0.001 . 1 . . . . A 7 AIB H . 30644 1 44 . 1 . 1 7 7 AIB QB1 H 1 1.201 0.000 . 2 . . . . A 7 AIB QB1 . 30644 1 45 . 1 . 1 7 7 AIB QB2 H 1 1.376 0.000 . 2 . . . . A 7 AIB QB2 . 30644 1 46 . 1 . 1 8 8 GLY H H 1 8.085 0.002 . 1 . . . . A 8 GLY H . 30644 1 47 . 1 . 1 8 8 GLY HA2 H 1 4.014 0.004 . 2 . . . . A 8 GLY HA2 . 30644 1 48 . 1 . 1 8 8 GLY HA3 H 1 3.748 0.000 . 2 . . . . A 8 GLY HA3 . 30644 1 49 . 1 . 1 9 9 CYS H H 1 8.096 0.000 . 1 . . . . A 9 CYS H . 30644 1 50 . 1 . 1 9 9 CYS HA H 1 4.417 0.001 . 1 . . . . A 9 CYS HA . 30644 1 51 . 1 . 1 9 9 CYS HB2 H 1 3.306 0.001 . 2 . . . . A 9 CYS HB2 . 30644 1 52 . 1 . 1 9 9 CYS HB3 H 1 3.197 0.002 . 2 . . . . A 9 CYS HB3 . 30644 1 53 . 1 . 1 10 10 GLY H H 1 8.214 0.001 . 1 . . . . A 10 GLY H . 30644 1 54 . 1 . 1 10 10 GLY HA2 H 1 4.028 0.001 . 2 . . . . A 10 GLY HA2 . 30644 1 55 . 1 . 1 10 10 GLY HA3 H 1 3.859 0.001 . 2 . . . . A 10 GLY HA3 . 30644 1 56 . 1 . 1 11 11 LYS H H 1 7.983 0.000 . 1 . . . . A 11 LYS H . 30644 1 57 . 1 . 1 11 11 LYS HA H 1 4.440 0.002 . 1 . . . . A 11 LYS HA . 30644 1 58 . 1 . 1 11 11 LYS HB2 H 1 1.473 0.000 . 1 . . . . A 11 LYS HB2 . 30644 1 59 . 1 . 1 11 11 LYS HB3 H 1 1.473 0.000 . 1 . . . . A 11 LYS HB3 . 30644 1 60 . 1 . 1 11 11 LYS HG2 H 1 1.736 0.001 . 1 . . . . A 11 LYS HG2 . 30644 1 61 . 1 . 1 11 11 LYS HG3 H 1 1.736 0.001 . 1 . . . . A 11 LYS HG3 . 30644 1 62 . 1 . 1 11 11 LYS HD2 H 1 1.611 0.002 . 1 . . . . A 11 LYS HD2 . 30644 1 63 . 1 . 1 11 11 LYS HD3 H 1 1.611 0.002 . 1 . . . . A 11 LYS HD3 . 30644 1 64 . 1 . 1 11 11 LYS HE2 H 1 3.080 0.001 . 1 . . . . A 11 LYS HE2 . 30644 1 65 . 1 . 1 11 11 LYS HE3 H 1 3.080 0.001 . 1 . . . . A 11 LYS HE3 . 30644 1 66 . 1 . 1 12 12 MMO HA H 1 5.736 0.001 . 1 . . . . A 12 MMO HA . 30644 1 67 . 1 . 1 12 12 MMO HC1 H 1 2.933 0.000 . 1 . . . . A 12 MMO HC1 . 30644 1 68 . 1 . 1 12 12 MMO HCB1 H 1 1.472 0.006 . 2 . . . . A 12 MMO HCB1 . 30644 1 69 . 1 . 1 12 12 MMO HCB2 H 1 1.816 0.005 . 2 . . . . A 12 MMO HCB2 . 30644 1 70 . 1 . 1 12 12 MMO HCD1 H 1 3.028 0.002 . 1 . . . . A 12 MMO HCD1 . 30644 1 71 . 1 . 1 12 12 MMO HCG1 H 1 1.273 0.003 . 1 . . . . A 12 MMO HCG1 . 30644 1 72 . 1 . 1 13 13 PHE H H 1 8.834 0.000 . 1 . . . . A 13 PHE H . 30644 1 73 . 1 . 1 13 13 PHE HA H 1 4.798 0.002 . 1 . . . . A 13 PHE HA . 30644 1 74 . 1 . 1 13 13 PHE HB2 H 1 3.428 0.000 . 2 . . . . A 13 PHE HB2 . 30644 1 75 . 1 . 1 13 13 PHE HB3 H 1 2.542 0.003 . 2 . . . . A 13 PHE HB3 . 30644 1 76 . 1 . 1 13 13 PHE HD1 H 1 7.135 0.001 . 1 . . . . A 13 PHE HD1 . 30644 1 77 . 1 . 1 13 13 PHE HD2 H 1 7.135 0.001 . 1 . . . . A 13 PHE HD2 . 30644 1 78 . 1 . 1 13 13 PHE HE1 H 1 6.833 0.000 . 1 . . . . A 13 PHE HE1 . 30644 1 79 . 1 . 1 13 13 PHE HE2 H 1 6.833 0.000 . 1 . . . . A 13 PHE HE2 . 30644 1 80 . 1 . 1 13 13 PHE HZ H 1 6.129 0.000 . 1 . . . . A 13 PHE HZ . 30644 1 81 . 1 . 1 14 14 THR H H 1 9.255 0.001 . 1 . . . . A 14 THR H . 30644 1 82 . 1 . 1 14 14 THR HA H 1 4.229 0.001 . 1 . . . . A 14 THR HA . 30644 1 83 . 1 . 1 14 14 THR HB H 1 4.418 0.002 . 1 . . . . A 14 THR HB . 30644 1 84 . 1 . 1 14 14 THR HG21 H 1 1.359 0.000 . 1 . . . . A 14 THR HG21 . 30644 1 85 . 1 . 1 14 14 THR HG22 H 1 1.359 0.000 . 1 . . . . A 14 THR HG22 . 30644 1 86 . 1 . 1 14 14 THR HG23 H 1 1.359 0.000 . 1 . . . . A 14 THR HG23 . 30644 1 87 . 1 . 1 15 15 ARG H H 1 7.921 0.002 . 1 . . . . A 15 ARG H . 30644 1 88 . 1 . 1 15 15 ARG HA H 1 4.888 0.001 . 1 . . . . A 15 ARG HA . 30644 1 89 . 1 . 1 15 15 ARG HB2 H 1 2.042 0.001 . 2 . . . . A 15 ARG HB2 . 30644 1 90 . 1 . 1 15 15 ARG HB3 H 1 1.935 0.001 . 2 . . . . A 15 ARG HB3 . 30644 1 91 . 1 . 1 15 15 ARG HG2 H 1 1.757 0.006 . 1 . . . . A 15 ARG HG2 . 30644 1 92 . 1 . 1 15 15 ARG HG3 H 1 1.757 0.006 . 1 . . . . A 15 ARG HG3 . 30644 1 93 . 1 . 1 15 15 ARG HD2 H 1 3.380 0.005 . 2 . . . . A 15 ARG HD2 . 30644 1 94 . 1 . 1 15 15 ARG HD3 H 1 3.306 0.007 . 2 . . . . A 15 ARG HD3 . 30644 1 95 . 1 . 1 16 16 SER H H 1 8.203 0.000 . 1 . . . . A 16 SER H . 30644 1 96 . 1 . 1 16 16 SER HA H 1 3.512 0.000 . 1 . . . . A 16 SER HA . 30644 1 97 . 1 . 1 16 16 SER HB2 H 1 3.189 0.001 . 2 . . . . A 16 SER HB2 . 30644 1 98 . 1 . 1 16 16 SER HB3 H 1 2.821 0.001 . 2 . . . . A 16 SER HB3 . 30644 1 99 . 1 . 1 17 17 B3D H H 1 8.144 0.001 . 1 . . . . A 17 B3D H . 30644 1 100 . 1 . 1 17 17 B3D HA1 H 1 2.295 0.000 . 2 . . . . A 17 B3D HA1 . 30644 1 101 . 1 . 1 17 17 B3D HA2 H 1 2.329 0.001 . 2 . . . . A 17 B3D HA2 . 30644 1 102 . 1 . 1 17 17 B3D HB H 1 4.503 0.002 . 1 . . . . A 17 B3D HB . 30644 1 103 . 1 . 1 17 17 B3D HG2 H 1 2.359 0.001 . 2 . . . . A 17 B3D HG2 . 30644 1 104 . 1 . 1 17 17 B3D HG3 H 1 2.414 0.001 . 2 . . . . A 17 B3D HG3 . 30644 1 105 . 1 . 1 18 18 GLU H H 1 7.377 0.001 . 1 . . . . A 18 GLU H . 30644 1 106 . 1 . 1 18 18 GLU HA H 1 3.844 0.002 . 1 . . . . A 18 GLU HA . 30644 1 107 . 1 . 1 18 18 GLU HB2 H 1 2.317 0.002 . 2 . . . . A 18 GLU HB2 . 30644 1 108 . 1 . 1 18 18 GLU HB3 H 1 2.173 0.003 . 2 . . . . A 18 GLU HB3 . 30644 1 109 . 1 . 1 18 18 GLU HG2 H 1 2.536 0.003 . 2 . . . . A 18 GLU HG2 . 30644 1 110 . 1 . 1 18 18 GLU HG3 H 1 2.455 0.006 . 2 . . . . A 18 GLU HG3 . 30644 1 111 . 1 . 1 19 19 LEU H H 1 7.364 0.002 . 1 . . . . A 19 LEU H . 30644 1 112 . 1 . 1 19 19 LEU HA H 1 3.157 0.002 . 1 . . . . A 19 LEU HA . 30644 1 113 . 1 . 1 19 19 LEU HB2 H 1 2.266 0.002 . 2 . . . . A 19 LEU HB2 . 30644 1 114 . 1 . 1 19 19 LEU HB3 H 1 1.226 0.003 . 2 . . . . A 19 LEU HB3 . 30644 1 115 . 1 . 1 19 19 LEU HG H 1 1.438 0.000 . 1 . . . . A 19 LEU HG . 30644 1 116 . 1 . 1 19 19 LEU HD11 H 1 0.947 0.002 . 2 . . . . A 19 LEU HD11 . 30644 1 117 . 1 . 1 19 19 LEU HD12 H 1 0.947 0.002 . 2 . . . . A 19 LEU HD12 . 30644 1 118 . 1 . 1 19 19 LEU HD13 H 1 0.947 0.002 . 2 . . . . A 19 LEU HD13 . 30644 1 119 . 1 . 1 19 19 LEU HD21 H 1 0.982 0.001 . 2 . . . . A 19 LEU HD21 . 30644 1 120 . 1 . 1 19 19 LEU HD22 H 1 0.982 0.001 . 2 . . . . A 19 LEU HD22 . 30644 1 121 . 1 . 1 19 19 LEU HD23 H 1 0.982 0.001 . 2 . . . . A 19 LEU HD23 . 30644 1 122 . 1 . 1 20 20 GLN H H 1 7.945 0.000 . 1 . . . . A 20 GLN H . 30644 1 123 . 1 . 1 20 20 GLN HA H 1 3.884 0.001 . 1 . . . . A 20 GLN HA . 30644 1 124 . 1 . 1 20 20 GLN HB2 H 1 2.135 0.003 . 2 . . . . A 20 GLN HB2 . 30644 1 125 . 1 . 1 20 20 GLN HB3 H 1 2.081 0.004 . 2 . . . . A 20 GLN HB3 . 30644 1 126 . 1 . 1 20 20 GLN HG2 H 1 2.499 0.002 . 1 . . . . A 20 GLN HG2 . 30644 1 127 . 1 . 1 20 20 GLN HG3 H 1 2.499 0.002 . 1 . . . . A 20 GLN HG3 . 30644 1 128 . 1 . 1 20 20 GLN HE21 H 1 6.947 0.000 . 2 . . . . A 20 GLN HE21 . 30644 1 129 . 1 . 1 20 20 GLN HE22 H 1 7.229 0.000 . 2 . . . . A 20 GLN HE22 . 30644 1 130 . 1 . 1 21 21 HMR H H 1 7.813 0.001 . 1 . . . . A 21 HMR H . 30644 1 131 . 1 . 1 21 21 HMR HA H 1 4.064 0.003 . 1 . . . . A 21 HMR HA . 30644 1 132 . 1 . 1 21 21 HMR HB2 H 1 1.498 0.000 . 1 . . . . A 21 HMR HB2 . 30644 1 133 . 1 . 1 21 21 HMR HC1 H 1 2.334 0.000 . 1 . . . . A 21 HMR HC1 . 30644 1 134 . 1 . 1 21 21 HMR HD2 H 1 3.074 0.000 . 1 . . . . A 21 HMR HD2 . 30644 1 135 . 1 . 1 21 21 HMR HG2 H 1 1.549 0.001 . 1 . . . . A 21 HMR HG2 . 30644 1 136 . 1 . 1 22 22 HIS H H 1 8.259 0.000 . 1 . . . . A 22 HIS H . 30644 1 137 . 1 . 1 22 22 HIS HA H 1 4.149 0.001 . 1 . . . . A 22 HIS HA . 30644 1 138 . 1 . 1 22 22 HIS HB2 H 1 3.216 0.000 . 2 . . . . A 22 HIS HB2 . 30644 1 139 . 1 . 1 22 22 HIS HB3 H 1 2.737 0.001 . 2 . . . . A 22 HIS HB3 . 30644 1 140 . 1 . 1 22 22 HIS HD2 H 1 7.036 0.000 . 1 . . . . A 22 HIS HD2 . 30644 1 141 . 1 . 1 22 22 HIS HE1 H 1 7.905 0.000 . 1 . . . . A 22 HIS HE1 . 30644 1 142 . 1 . 1 23 23 LYS H H 1 8.608 0.000 . 1 . . . . A 23 LYS H . 30644 1 143 . 1 . 1 23 23 LYS HA H 1 3.407 0.002 . 1 . . . . A 23 LYS HA . 30644 1 144 . 1 . 1 23 23 LYS HB2 H 1 1.921 0.001 . 1 . . . . A 23 LYS HB2 . 30644 1 145 . 1 . 1 23 23 LYS HB3 H 1 1.921 0.001 . 1 . . . . A 23 LYS HB3 . 30644 1 146 . 1 . 1 23 23 LYS HG2 H 1 1.577 0.000 . 1 . . . . A 23 LYS HG2 . 30644 1 147 . 1 . 1 23 23 LYS HG3 H 1 1.577 0.000 . 1 . . . . A 23 LYS HG3 . 30644 1 148 . 1 . 1 23 23 LYS HD2 H 1 1.847 0.004 . 2 . . . . A 23 LYS HD2 . 30644 1 149 . 1 . 1 23 23 LYS HD3 H 1 1.772 0.004 . 2 . . . . A 23 LYS HD3 . 30644 1 150 . 1 . 1 23 23 LYS HE2 H 1 3.168 0.004 . 1 . . . . A 23 LYS HE2 . 30644 1 151 . 1 . 1 23 23 LYS HE3 H 1 3.168 0.004 . 1 . . . . A 23 LYS HE3 . 30644 1 152 . 1 . 1 24 24 HMR H H 1 6.835 0.001 . 1 . . . . A 24 HMR H . 30644 1 153 . 1 . 1 24 24 HMR HA H 1 4.104 0.003 . 1 . . . . A 24 HMR HA . 30644 1 154 . 1 . 1 24 24 HMR HB2 H 1 1.572 0.000 . 2 . . . . A 24 HMR HB2 . 30644 1 155 . 1 . 1 24 24 HMR HB3 H 1 1.622 0.000 . 2 . . . . A 24 HMR HB3 . 30644 1 156 . 1 . 1 24 24 HMR HC1 H 1 2.317 0.003 . 2 . . . . A 24 HMR HC1 . 30644 1 157 . 1 . 1 24 24 HMR HC2 H 1 2.433 0.001 . 2 . . . . A 24 HMR HC2 . 30644 1 158 . 1 . 1 24 24 HMR HD2 H 1 3.122 0.000 . 1 . . . . A 24 HMR HD2 . 30644 1 159 . 1 . 1 24 24 HMR HG2 H 1 1.685 0.000 . 1 . . . . A 24 HMR HG2 . 30644 1 160 . 1 . 1 25 25 THR H H 1 7.462 0.000 . 1 . . . . A 25 THR H . 30644 1 161 . 1 . 1 25 25 THR HA H 1 3.743 0.001 . 1 . . . . A 25 THR HA . 30644 1 162 . 1 . 1 25 25 THR HB H 1 3.550 0.002 . 1 . . . . A 25 THR HB . 30644 1 163 . 1 . 1 25 25 THR HG21 H 1 0.829 0.000 . 1 . . . . A 25 THR HG21 . 30644 1 164 . 1 . 1 25 25 THR HG22 H 1 0.829 0.000 . 1 . . . . A 25 THR HG22 . 30644 1 165 . 1 . 1 25 25 THR HG23 H 1 0.829 0.000 . 1 . . . . A 25 THR HG23 . 30644 1 166 . 1 . 1 26 26 HIS H H 1 7.156 0.000 . 1 . . . . A 26 HIS H . 30644 1 167 . 1 . 1 26 26 HIS HA H 1 4.266 0.001 . 1 . . . . A 26 HIS HA . 30644 1 168 . 1 . 1 26 26 HIS HB2 H 1 2.255 0.001 . 2 . . . . A 26 HIS HB2 . 30644 1 169 . 1 . 1 26 26 HIS HB3 H 1 1.063 0.001 . 2 . . . . A 26 HIS HB3 . 30644 1 170 . 1 . 1 26 26 HIS HD2 H 1 6.142 0.000 . 1 . . . . A 26 HIS HD2 . 30644 1 171 . 1 . 1 26 26 HIS HE1 H 1 7.980 0.000 . 1 . . . . A 26 HIS HE1 . 30644 1 172 . 1 . 1 27 27 B3T H1D2 H 1 1.022 0.000 . 1 . . . . A 27 B3T H1D2 . 30644 1 173 . 1 . 1 27 27 B3T HA H 1 2.475 0.000 . 2 . . . . A 27 B3T HA . 30644 1 174 . 1 . 1 27 27 B3T HAA H 1 2.582 0.002 . 2 . . . . A 27 B3T HAA . 30644 1 175 . 1 . 1 27 27 B3T HB H 1 4.069 0.001 . 1 . . . . A 27 B3T HB . 30644 1 176 . 1 . 1 27 27 B3T HG H 1 3.881 0.002 . 1 . . . . A 27 B3T HG . 30644 1 177 . 1 . 1 27 27 B3T HN H 1 7.168 0.000 . 1 . . . . A 27 B3T HN . 30644 1 178 . 1 . 1 28 28 GLY H H 1 8.062 0.000 . 1 . . . . A 28 GLY H . 30644 1 179 . 1 . 1 28 28 GLY HA2 H 1 3.978 0.002 . 2 . . . . A 28 GLY HA2 . 30644 1 180 . 1 . 1 28 28 GLY HA3 H 1 3.739 0.001 . 2 . . . . A 28 GLY HA3 . 30644 1 181 . 1 . 1 29 29 GLU H H 1 8.354 0.000 . 1 . . . . A 29 GLU H . 30644 1 182 . 1 . 1 29 29 GLU HA H 1 4.255 0.001 . 1 . . . . A 29 GLU HA . 30644 1 183 . 1 . 1 29 29 GLU HB2 H 1 2.075 0.001 . 2 . . . . A 29 GLU HB2 . 30644 1 184 . 1 . 1 29 29 GLU HB3 H 1 1.998 0.001 . 2 . . . . A 29 GLU HB3 . 30644 1 185 . 1 . 1 29 29 GLU HG2 H 1 2.305 0.000 . 2 . . . . A 29 GLU HG2 . 30644 1 186 . 1 . 1 29 29 GLU HG3 H 1 2.258 0.000 . 2 . . . . A 29 GLU HG3 . 30644 1 187 . 1 . 1 30 30 LYS H H 1 8.338 0.000 . 1 . . . . A 30 LYS H . 30644 1 188 . 1 . 1 30 30 LYS HA H 1 4.284 0.001 . 1 . . . . A 30 LYS HA . 30644 1 189 . 1 . 1 30 30 LYS HB2 H 1 1.882 0.004 . 2 . . . . A 30 LYS HB2 . 30644 1 190 . 1 . 1 30 30 LYS HB3 H 1 1.802 0.002 . 2 . . . . A 30 LYS HB3 . 30644 1 191 . 1 . 1 30 30 LYS HG2 H 1 1.446 0.000 . 1 . . . . A 30 LYS HG2 . 30644 1 192 . 1 . 1 30 30 LYS HG3 H 1 1.446 0.000 . 1 . . . . A 30 LYS HG3 . 30644 1 193 . 1 . 1 30 30 LYS HD2 H 1 1.700 0.001 . 2 . . . . A 30 LYS HD2 . 30644 1 194 . 1 . 1 30 30 LYS HD3 H 1 1.499 0.001 . 2 . . . . A 30 LYS HD3 . 30644 1 195 . 1 . 1 30 30 LYS HE2 H 1 3.018 0.001 . 1 . . . . A 30 LYS HE2 . 30644 1 196 . 1 . 1 30 30 LYS HE3 H 1 3.018 0.001 . 1 . . . . A 30 LYS HE3 . 30644 1 stop_ save_