data_6420 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6420 _Entry.Title ; Daptomycin NMR Structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-12-10 _Entry.Accession_date 2004-12-10 _Entry.Last_release_date 2004-12-10 _Entry.Original_release_date 2004-12-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 L.-J. Ball . . . . 6420 2 C. Goult . M. . . 6420 3 J. Donarski . A. . . 6420 4 J. Micklefield . . . . 6420 5 V. Ramesh . . . . 6420 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6420 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 60 6420 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 . . 2008-07-17 . update BMRB 'Updating non-standard residue' 6420 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1XT7 'BMRB Entry Tracking System' 6420 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6420 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15227539 _Citation.Full_citation . _Citation.Title ; NMR structure determination and calcium binding effects of lipopeptide antibiotic daptomycin. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Org. Biomol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 2 _Citation.Journal_issue 13 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1872 _Citation.Page_last 1878 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 L.-J. Ball . . . . 6420 1 2 C. Goult . M. . . 6420 1 3 J. Donarski . A. . . 6420 1 4 J. Micklefield . . . . 6420 1 5 V. Ramesh . . . . 6420 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ANTIBIOTIC 6420 1 LIPOPEPTIDE 6420 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Daptomycin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Daptomycin _Assembly.Entry_ID 6420 _Assembly.ID 1 _Assembly.Name Daptomycin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6420 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Daptomycin 1 $Daptomycin . . . native . . . . . 6420 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 ether single . 1 . 1 THR 5 5 OG1 . 1 . 1 KYN 14 14 C . . . . . . . . . . . . 6420 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1XT7 . . . . . . 6420 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Daptomycin abbreviation 6420 1 Daptomycin system 6420 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Daptomycin _Entity.Sf_category entity _Entity.Sf_framecode Daptomycin _Entity.Entry_ID 6420 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Daptomycin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XWNDTGXDXDGXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _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 Daptomycin abbreviation 6420 1 Daptomycin common 6420 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DKA . 6420 1 2 . TRP . 6420 1 3 . ASN . 6420 1 4 . ASP . 6420 1 5 . THR . 6420 1 6 . GLY . 6420 1 7 . ORN . 6420 1 8 . ASP . 6420 1 9 . DAL . 6420 1 10 . ASP . 6420 1 11 . GLY . 6420 1 12 . DSN . 6420 1 13 . LME . 6420 1 14 . KYN . 6420 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 . DKA 1 1 6420 1 . TRP 2 2 6420 1 . ASN 3 3 6420 1 . ASP 4 4 6420 1 . THR 5 5 6420 1 . GLY 6 6 6420 1 . ORN 7 7 6420 1 . ASP 8 8 6420 1 . DAL 9 9 6420 1 . ASP 10 10 6420 1 . GLY 11 11 6420 1 . DSN 12 12 6420 1 . LME 13 13 6420 1 . KYN 14 14 6420 1 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 6420 _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 $Daptomycin . . . . . . . . . . . . . . . . . . . . . . . . . 6420 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 6420 _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 $Daptomycin . 'chemical synthesis' . . . . . . . . . . . . . . . . 6420 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DKA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DKA _Chem_comp.Entry_ID 6420 _Chem_comp.ID DKA _Chem_comp.Provenance PDB _Chem_comp.Name 'DECANOIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code DKA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-07-17 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces CRC _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DKA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H20 O2' _Chem_comp.Formula_weight 172.265 _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 1E7E _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:39:31 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 6420 DKA CCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6420 DKA CCCCCCCCCC(O)=O SMILES CACTVS 3.370 6420 DKA CCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.370 6420 DKA GHVNFZFCNZKVNT-UHFFFAOYSA-N InChIKey InChI 1.03 6420 DKA InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) InChI InChI 1.03 6420 DKA O=C(O)CCCCCCCCC SMILES ACDLabs 12.01 6420 DKA 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 'decanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 6420 DKA 'decanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6420 DKA 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 C1 . C1 . . C . . N 0 . . . . no no . . . . 23.791 . 8.609 . 13.139 . -4.529 -0.071 0.001 1 . 6420 DKA O1 . O1 . . O . . N 0 . . . . no no . . . . 24.623 . 9.351 . 13.712 . -4.479 -1.278 0.001 2 . 6420 DKA C2 . C2 . . C . . N 0 . . . . no no . . . . 24.256 . 7.240 . 12.641 . -3.257 0.736 0.002 3 . 6420 DKA C3 . C3 . . C . . N 0 . . . . no no . . . . 25.184 . 7.397 . 11.433 . -2.053 -0.209 0.001 4 . 6420 DKA C4 . C4 . . C . . N 0 . . . . no no . . . . 25.349 . 5.987 . 10.890 . -0.761 0.610 0.001 5 . 6420 DKA C5 . C5 . . C . . N 0 . . . . no no . . . . 25.311 . 5.962 . 9.369 . 0.442 -0.335 0.000 6 . 6420 DKA C6 . C6 . . C . . N 0 . . . . no no . . . . 25.842 . 4.640 . 8.831 . 1.734 0.485 0.001 7 . 6420 DKA C7 . C7 . . C . . N 0 . . . . no no . . . . 25.356 . 4.343 . 7.413 . 2.937 -0.461 -0.000 8 . 6420 DKA C8 . C8 . . C . . N 0 . . . . no no . . . . 24.402 . 3.154 . 7.384 . 4.229 0.359 0.000 9 . 6420 DKA C9 . C9 . . C . . N 0 . . . . no no . . . . 23.329 . 3.321 . 6.321 . 5.433 -0.586 -0.001 10 . 6420 DKA C10 . C10 . . C . . N 0 . . . . no no . . . . 21.966 . 3.481 . 6.958 . 6.725 0.233 -0.001 11 . 6420 DKA O2 . O2 . . O . . N 0 . . . . no yes . . . . 22.593 . 8.935 . 12.957 . -5.719 0.551 -0.003 12 . 6420 DKA H21 . H21 . . H . . N 0 . . . . no no . . . . 24.799 . 6.728 . 13.449 . -3.225 1.365 -0.888 13 . 6420 DKA H22 . H22 . . H . . N 0 . . . . no no . . . . 23.378 . 6.646 . 12.347 . -3.225 1.364 0.892 14 . 6420 DKA H31 . H31 . . H . . N 0 . . . . no no . . . . 24.742 . 8.063 . 10.678 . -2.085 -0.838 0.890 15 . 6420 DKA H32 . H32 . . H . . N 0 . . . . no no . . . . 26.153 . 7.823 . 11.731 . -2.085 -0.837 -0.890 16 . 6420 DKA H41 . H41 . . H . . N 0 . . . . no no . . . . 26.318 . 5.590 . 11.226 . -0.730 1.240 -0.888 17 . 6420 DKA H42 . H42 . . H . . N 0 . . . . no no . . . . 24.529 . 5.362 . 11.274 . -0.729 1.238 0.892 18 . 6420 DKA H51 . H51 . . H . . N 0 . . . . no no . . . . 24.271 . 6.092 . 9.035 . 0.410 -0.964 0.890 19 . 6420 DKA H52 . H52 . . H . . N 0 . . . . no no . . . . 25.935 . 6.781 . 8.982 . 0.410 -0.963 -0.890 20 . 6420 DKA H61 . H61 . . H . . N 0 . . . . no no . . . . 26.941 . 4.686 . 8.819 . 1.766 1.114 -0.889 21 . 6420 DKA H62 . H62 . . H . . N 0 . . . . no no . . . . 25.497 . 3.832 . 9.493 . 1.766 1.112 0.891 22 . 6420 DKA H71 . H71 . . H . . N 0 . . . . no no . . . . 24.830 . 5.228 . 7.027 . 2.906 -1.090 0.889 23 . 6420 DKA H72 . H72 . . H . . N 0 . . . . no no . . . . 26.227 . 4.114 . 6.781 . 2.905 -1.088 -0.891 24 . 6420 DKA H81 . H81 . . H . . N 0 . . . . no no . . . . 24.979 . 2.243 . 7.164 . 4.261 0.988 -0.890 25 . 6420 DKA H82 . H82 . . H . . N 0 . . . . no no . . . . 23.915 . 3.067 . 8.367 . 4.261 0.987 0.891 26 . 6420 DKA H91 . H91 . . H . . N 0 . . . . no no . . . . 23.553 . 4.216 . 5.722 . 5.401 -1.215 0.888 27 . 6420 DKA H92 . H92 . . H . . N 0 . . . . no no . . . . 23.321 . 2.431 . 5.675 . 5.401 -1.214 -0.891 28 . 6420 DKA H101 . H101 . . H . . N 0 . . . . no no . . . . 21.205 . 3.600 . 6.172 . 6.756 0.862 -0.890 29 . 6420 DKA H102 . H102 . . H . . N 0 . . . . no no . . . . 21.735 . 2.589 . 7.559 . 6.757 0.861 0.890 30 . 6420 DKA H103 . H103 . . H . . N 0 . . . . no no . . . . 21.966 . 4.370 . 7.606 . 7.582 -0.440 -0.001 31 . 6420 DKA HO2 . HO2 . . H . . N 0 . . . . no yes . . . . 22.442 . 9.802 . 13.315 . -6.507 -0.009 -0.008 32 . 6420 DKA 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 C1 O1 no N 1 . 6420 DKA 2 . SING C1 C2 no N 2 . 6420 DKA 3 . SING C1 O2 no N 3 . 6420 DKA 4 . SING C2 C3 no N 4 . 6420 DKA 5 . SING C2 H21 no N 5 . 6420 DKA 6 . SING C2 H22 no N 6 . 6420 DKA 7 . SING C3 C4 no N 7 . 6420 DKA 8 . SING C3 H31 no N 8 . 6420 DKA 9 . SING C3 H32 no N 9 . 6420 DKA 10 . SING C4 C5 no N 10 . 6420 DKA 11 . SING C4 H41 no N 11 . 6420 DKA 12 . SING C4 H42 no N 12 . 6420 DKA 13 . SING C5 C6 no N 13 . 6420 DKA 14 . SING C5 H51 no N 14 . 6420 DKA 15 . SING C5 H52 no N 15 . 6420 DKA 16 . SING C6 C7 no N 16 . 6420 DKA 17 . SING C6 H61 no N 17 . 6420 DKA 18 . SING C6 H62 no N 18 . 6420 DKA 19 . SING C7 C8 no N 19 . 6420 DKA 20 . SING C7 H71 no N 20 . 6420 DKA 21 . SING C7 H72 no N 21 . 6420 DKA 22 . SING C8 C9 no N 22 . 6420 DKA 23 . SING C8 H81 no N 23 . 6420 DKA 24 . SING C8 H82 no N 24 . 6420 DKA 25 . SING C9 C10 no N 25 . 6420 DKA 26 . SING C9 H91 no N 26 . 6420 DKA 27 . SING C9 H92 no N 27 . 6420 DKA 28 . SING C10 H101 no N 28 . 6420 DKA 29 . SING C10 H102 no N 29 . 6420 DKA 30 . SING C10 H103 no N 30 . 6420 DKA 31 . SING O2 HO2 no N 31 . 6420 DKA stop_ save_ save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 6420 _Chem_comp.ID ORN _Chem_comp.Provenance PDB _Chem_comp.Name L-ornithine _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ORN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ORN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 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 'C5 H12 N2 O2' _Chem_comp.Formula_weight 132.161 _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 15:05:30 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID AHLPHDHHMVZTML-BYPYZUCNSA-N InChIKey InChI 1.03 6420 ORN C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.0 6420 ORN C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6420 ORN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 6420 ORN NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 6420 ORN NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 6420 ORN O=C(O)C(N)CCCN SMILES ACDLabs 12.01 6420 ORN 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)-2,5-bis(azanyl)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6420 ORN L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 6420 ORN 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 0 . . . . no no . . . . 60.217 . 198.291 . 50.550 . 0.747 1.775 0.281 1 . 6420 ORN CA . CA . . C . . S 0 . . . . no no . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . 6420 ORN CB . CB . . C . . N 0 . . . . no no . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . 6420 ORN CG . CG . . C . . N 0 . . . . no no . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . 6420 ORN CD . CD . . C . . N 0 . . . . no no . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . 6420 ORN NE . NE . . N . . N 0 . . . . no no . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . 6420 ORN C . C . . C . . N 0 . . . . no no . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . 6420 ORN O . O . . O . . N 0 . . . . no no . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . 6420 ORN OXT . OXT . . O . . N 0 . . . . no yes . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . 6420 ORN H . H . . H . . N 0 . . . . no no . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . 6420 ORN H2 . H2 . . H . . N 0 . . . . no yes . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . 6420 ORN HA . HA . . H . . N 0 . . . . no no . . . . 59.311 . 198.332 . 48.649 . 0.687 0.108 1.557 12 . 6420 ORN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 57.361 . 196.971 . 49.235 . -0.300 -0.053 -1.326 13 . 6420 ORN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 58.896 . 196.139 . 49.719 . -0.269 -1.424 -0.191 14 . 6420 ORN HG2 . HG2 . . H . . N 0 . . . . no no . . . . 58.519 . 196.859 . 52.052 . -1.745 -0.174 1.360 15 . 6420 ORN HG3 . HG3 . . H . . N 0 . . . . no no . . . . 56.964 . 197.620 . 51.552 . -1.776 1.197 0.225 16 . 6420 ORN HD2 . HD2 . . H . . N 0 . . . . no no . . . . 56.325 . 195.317 . 50.630 . -2.783 -0.262 -1.509 17 . 6420 ORN HD3 . HD3 . . H . . N 0 . . . . no no . . . . 57.734 . 194.684 . 51.563 . -2.751 -1.633 -0.374 18 . 6420 ORN HE1 . HE1 . . H . . N 0 . . . . no no . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . 6420 ORN HE2 . HE2 . . H . . N 0 . . . . no no . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . 6420 ORN HXT . HXT . . H . . N 0 . . . . no yes . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . 6420 ORN 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 . 6420 ORN 2 . SING N H no N 2 . 6420 ORN 3 . SING N H2 no N 3 . 6420 ORN 4 . SING CA CB no N 4 . 6420 ORN 5 . SING CA C no N 5 . 6420 ORN 6 . SING CA HA no N 6 . 6420 ORN 7 . SING CB CG no N 7 . 6420 ORN 8 . SING CB HB2 no N 8 . 6420 ORN 9 . SING CB HB3 no N 9 . 6420 ORN 10 . SING CG CD no N 10 . 6420 ORN 11 . SING CG HG2 no N 11 . 6420 ORN 12 . SING CG HG3 no N 12 . 6420 ORN 13 . SING CD NE no N 13 . 6420 ORN 14 . SING CD HD2 no N 14 . 6420 ORN 15 . SING CD HD3 no N 15 . 6420 ORN 16 . SING NE HE1 no N 16 . 6420 ORN 17 . SING NE HE2 no N 17 . 6420 ORN 18 . DOUB C O no N 18 . 6420 ORN 19 . SING C OXT no N 19 . 6420 ORN 20 . SING OXT HXT no N 20 . 6420 ORN stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 6420 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:26:43 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6420 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6420 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6420 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 6420 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 6420 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 6420 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 6420 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6420 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 6420 DAL 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 0 . . . . no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 6420 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 6420 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 6420 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 6420 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 6420 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 6420 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 6420 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 6420 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 6420 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 6420 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 6420 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 6420 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 6420 DAL 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 . 6420 DAL 2 . SING N H no N 2 . 6420 DAL 3 . SING N H2 no N 3 . 6420 DAL 4 . SING CA CB no N 4 . 6420 DAL 5 . SING CA C no N 5 . 6420 DAL 6 . SING CA HA no N 6 . 6420 DAL 7 . SING CB HB1 no N 7 . 6420 DAL 8 . SING CB HB2 no N 8 . 6420 DAL 9 . SING CB HB3 no N 9 . 6420 DAL 10 . DOUB C O no N 10 . 6420 DAL 11 . SING C OXT no N 11 . 6420 DAL 12 . SING OXT HXT no N 12 . 6420 DAL stop_ save_ save_chem_comp_DSN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSN _Chem_comp.Entry_ID 6420 _Chem_comp.ID DSN _Chem_comp.Provenance PDB _Chem_comp.Name D-SERINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DSN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DSN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O3' _Chem_comp.Formula_weight 105.093 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BFW _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:28:19 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 6420 DSN C([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6420 DSN InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 InChI InChI 1.03 6420 DSN MTCFGRXMJLQNBG-UWTATZPHSA-N InChIKey InChI 1.03 6420 DSN N[C@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 6420 DSN N[CH](CO)C(O)=O SMILES CACTVS 3.341 6420 DSN O=C(O)C(N)CO SMILES ACDLabs 10.04 6420 DSN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6420 DSN D-serine 'SYSTEMATIC NAME' ACDLabs 10.04 6420 DSN 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 0 . . . . no no . . . . 2.939 . 10.455 . -1.900 . -0.787 -0.923 0.538 1 . 6420 DSN CA . CA . . C . . R 0 . . . . no no . . . . 2.468 . 11.798 . -2.190 . -0.469 -2.117 -0.207 2 . 6420 DSN C . C . . C . . N 0 . . . . no no . . . . 1.876 . 11.853 . -3.600 . -1.299 -2.093 -1.474 3 . 6420 DSN O . O . . O . . N 0 . . . . no no . . . . 0.872 . 11.200 . -3.881 . -1.583 -1.087 -2.112 4 . 6420 DSN OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -1.749 -3.331 -1.808 5 . 6420 DSN CB . CB . . C . . N 0 . . . . no no . . . . 1.430 . 12.251 . -1.161 . 1.014 -2.190 -0.542 6 . 6420 DSN OG . OG . . O . . N 0 . . . . no no . . . . 1.463 . 11.453 . 0.019 . 1.271 -3.390 -1.262 7 . 6420 DSN H . H . . H . . N 0 . . . . no no . . . . 3.333 . 10.418 . -0.960 . -1.409 -0.247 0.132 8 . 6420 DSN H2 . H2 . . H . . N 0 . . . . no yes . . . . 3.597 . 10.120 . -2.604 . -0.233 -0.692 1.345 9 . 6420 DSN HA . HA . . H . . N 0 . . . . no no . . . . 3.337 . 12.493 . -2.132 . -0.782 -2.950 0.431 10 . 6420 DSN HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.367 . 0.034 . -0.875 . -2.322 -3.366 -2.604 11 . 6420 DSN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 1.545 . 13.333 . -0.920 . 1.622 -2.208 0.368 12 . 6420 DSN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 0.406 . 12.276 . -1.603 . 1.331 -1.339 -1.154 13 . 6420 DSN HG . HG . . H . . N 0 . . . . no no . . . . 0.818 . 11.734 . 0.657 . 1.917 -3.168 -1.952 14 . 6420 DSN 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 . 6420 DSN 2 . SING N H no N 2 . 6420 DSN 3 . SING N H2 no N 3 . 6420 DSN 4 . SING CA C no N 4 . 6420 DSN 5 . SING CA CB no N 5 . 6420 DSN 6 . SING CA HA no N 6 . 6420 DSN 7 . DOUB C O no N 7 . 6420 DSN 8 . SING C OXT no N 8 . 6420 DSN 9 . SING OXT HXT no N 9 . 6420 DSN 10 . SING CB OG no N 10 . 6420 DSN 11 . SING CB HB2 no N 11 . 6420 DSN 12 . SING CB HB3 no N 12 . 6420 DSN 13 . SING OG HG no N 13 . 6420 DSN stop_ save_ save_chem_comp_LME _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LME _Chem_comp.Entry_ID 6420 _Chem_comp.ID LME _Chem_comp.Provenance PDB _Chem_comp.Name '(2S,3R)-2-azanyl-3-methyl-pentanedioic acid' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code LME _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2004-11-05 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code LME _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _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 '(3R)-3-methyl-L-glutamic acid' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H11 N O4' _Chem_comp.Formula_weight 161.156 _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 1XT7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 15:08:33 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 6420 LME C[C@H](CC(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6420 LME C[C@H](CC(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 6420 LME C[CH](CC(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.370 6420 LME FHJNAFIJPFGZRI-WUJLRWPWSA-N InChIKey InChI 1.03 6420 LME InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m1/s1 InChI InChI 1.03 6420 LME O=C(O)C(N)C(CC(=O)O)C SMILES ACDLabs 12.01 6420 LME 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,3R)-2-azanyl-3-methyl-pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6420 LME '(3R)-3-methyl-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 6420 LME 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 0 . . . . no no . . . . -7.673 . -17.247 . -4.828 . 1.200 1.888 -0.104 1 . 6420 LME CA . CA . . C . . S 0 . . . . no no . . . . -7.596 . -17.916 . -3.525 . 1.143 0.579 0.560 2 . 6420 LME CB . CB . . C . . R 0 . . . . no no . . . . -7.247 . -19.438 . -3.656 . -0.108 -0.172 0.099 3 . 6420 LME C1 . C1 . . C . . N 0 . . . . no no . . . . -5.791 . -19.677 . -4.123 . -0.054 -0.370 -1.417 4 . 6420 LME CG . CG . . C . . N 0 . . . . no no . . . . -8.243 . -20.189 . -4.593 . -1.353 0.640 0.463 5 . 6420 LME CD . CD . . C . . N 0 . . . . no no . . . . -9.677 . -20.046 . -4.143 . -2.588 -0.154 0.120 6 . 6420 LME OE1 . OE1 . . O . . N 0 . . . . no no . . . . -10.064 . -20.543 . -2.936 . -2.483 -1.255 -0.365 7 . 6420 LME OE2 . OE2 . . O . . N 0 . . . . no no . . . . -10.510 . -19.449 . -4.880 . -3.804 0.363 0.354 8 . 6420 LME C . C . . C . . N 0 . . . . no no . . . . -6.794 . -17.195 . -2.449 . 2.369 -0.220 0.202 9 . 6420 LME O . O . . O . . N 0 . . . . no no . . . . -6.528 . -17.838 . -1.395 . 3.013 0.069 -0.779 10 . 6420 LME H2 . H2 . . H . . N 0 . . . . no yes . . . . -7.897 . -16.282 . -4.695 . 1.237 1.784 -1.107 11 . 6420 LME H . H . . H . . N 0 . . . . no no . . . . -6.792 . -17.323 . -5.294 . 0.421 2.468 0.171 12 . 6420 LME HA . HA . . H . . N 0 . . . . no no . . . . -8.622 . -17.854 . -3.134 . 1.104 0.721 1.640 13 . 6420 LME HB . HB . . H . . N 0 . . . . no no . . . . -7.346 . -19.853 . -2.642 . -0.151 -1.143 0.592 14 . 6420 LME H11 . H11 . . H . . N 0 . . . . no no . . . . -5.602 . -20.758 . -4.197 . -0.011 0.601 -1.910 15 . 6420 LME H12 . H12 . . H . . N 0 . . . . no no . . . . -5.641 . -19.210 . -5.108 . 0.833 -0.949 -1.676 16 . 6420 LME H13 . H13 . . H . . N 0 . . . . no no . . . . -5.095 . -19.232 . -3.396 . -0.945 -0.905 -1.745 17 . 6420 LME HG2 . HG2 . . H . . N 0 . . . . no no . . . . -8.152 . -19.770 . -5.606 . -1.346 0.858 1.531 18 . 6420 LME HG3 . HG3 . . H . . N 0 . . . . no no . . . . -7.983 . -21.258 . -4.594 . -1.355 1.574 -0.098 19 . 6420 LME HE2 . HE2 . . H . . N 0 . . . . no no . . . . -11.357 . -19.431 . -4.451 . -4.566 -0.183 0.118 20 . 6420 LME OXT . OXT . . O . . N 0 . . . . no yes . . . . -6.271 . -15.864 . -2.428 . 2.746 -1.252 0.972 21 . 6420 LME HXT . HXT . . H . . N 0 . . . . no yes . . . . -5.814 . -15.716 . -1.608 . 3.539 -1.735 0.702 22 . 6420 LME 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 . 6420 LME 2 . SING N H2 no N 2 . 6420 LME 3 . SING N H no N 3 . 6420 LME 4 . SING CA CB no N 4 . 6420 LME 5 . SING CA C no N 5 . 6420 LME 6 . SING CA HA no N 6 . 6420 LME 7 . SING CB C1 no N 7 . 6420 LME 8 . SING CB CG no N 8 . 6420 LME 9 . SING CB HB no N 9 . 6420 LME 10 . SING C1 H11 no N 10 . 6420 LME 11 . SING C1 H12 no N 11 . 6420 LME 12 . SING C1 H13 no N 12 . 6420 LME 13 . SING CG CD no N 13 . 6420 LME 14 . SING CG HG2 no N 14 . 6420 LME 15 . SING CG HG3 no N 15 . 6420 LME 16 . DOUB CD OE1 no N 16 . 6420 LME 17 . SING CD OE2 no N 17 . 6420 LME 18 . SING OE2 HE2 no N 18 . 6420 LME 19 . DOUB C O no N 19 . 6420 LME 20 . SING C OXT no N 20 . 6420 LME 21 . SING OXT HXT no N 21 . 6420 LME stop_ save_ save_chem_comp_KYN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KYN _Chem_comp.Entry_ID 6420 _Chem_comp.ID KYN _Chem_comp.Provenance PDB _Chem_comp.Name '(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code KYN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2004-05-16 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code KYN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms L-KYNURENINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N2 O3' _Chem_comp.Formula_weight 208.214 _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 3E2Z _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:37:42 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 InChI InChI 1.03 6420 KYN N[C@@H](CC(=O)c1ccccc1N)C(O)=O SMILES_CANONICAL CACTVS 3.370 6420 KYN N[CH](CC(=O)c1ccccc1N)C(O)=O SMILES CACTVS 3.370 6420 KYN O=C(c1ccccc1N)CC(C(=O)O)N SMILES ACDLabs 12.01 6420 KYN YGPSJZOEDVAXAB-QMMMGPOBSA-N InChIKey InChI 1.03 6420 KYN c1ccc(c(c1)C(=O)CC(C(=O)O)N)N SMILES 'OpenEye OEToolkits' 1.7.0 6420 KYN c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6420 KYN 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)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 6420 KYN '(2S)-4-(2-aminophenyl)-2-azanyl-4-oxo-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6420 KYN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . no no . . . . 20.975 . -29.229 . 9.055 . -3.512 0.418 0.172 1 . 6420 KYN N . N . . N . . N 0 . . . . no no . . . . 19.903 . -29.713 . 7.059 . -2.383 -1.334 -1.077 2 . 6420 KYN OXT . OXT . . O . . N 0 . . . . no yes . . . . 21.127 . -29.714 . 10.187 . -3.862 0.994 1.333 3 . 6420 KYN C1 . C1 . . C . . N 0 . . . . no no . . . . 22.556 . -31.195 . 6.247 . 0.184 -0.481 0.069 4 . 6420 KYN N1 . N1 . . N . . N 0 . . . . no no . . . . 24.793 . -29.565 . 6.700 . 2.536 -2.043 0.412 5 . 6420 KYN O2 . O2 . . O . . N 0 . . . . no no . . . . 21.653 . -31.982 . 6.035 . 0.062 -1.683 0.176 6 . 6420 KYN CA . CA . . C . . S 0 . . . . no no . . . . 21.000 . -30.140 . 7.888 . -2.295 -0.468 0.106 7 . 6420 KYN CB . CB . . C . . N 0 . . . . no no . . . . 22.317 . -29.989 . 7.132 . -1.038 0.399 0.011 8 . 6420 KYN CG . CG . . C . . N 0 . . . . yes no . . . . 24.958 . -30.623 . 5.876 . 2.666 -0.684 0.170 9 . 6420 KYN CZ . CZ . . C . . N 0 . . . . yes no . . . . 25.280 . -32.796 . 4.187 . 2.928 2.041 -0.315 10 . 6420 KYN CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 26.195 . -30.870 . 5.294 . 3.926 -0.105 0.093 11 . 6420 KYN CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 23.888 . -31.455 . 5.619 . 1.522 0.117 -0.004 12 . 6420 KYN CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 26.358 . -31.959 . 4.445 . 4.053 1.247 -0.148 13 . 6420 KYN CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 24.048 . -32.541 . 4.777 . 1.670 1.488 -0.248 14 . 6420 KYN O . O . . O . . N 0 . . . . no no . . . . 20.756 . -28.035 . 8.949 . -4.176 0.607 -0.820 15 . 6420 KYN H . H . . H . . N 0 . . . . no no . . . . 19.857 . -30.289 . 6.243 . -3.170 -1.962 -1.008 16 . 6420 KYN H2 . H2 . . H . . N 0 . . . . no yes . . . . 19.048 . -29.792 . 7.571 . -2.431 -0.787 -1.923 17 . 6420 KYN HXT . HXT . . H . . N 0 . . . . no yes . . . . 21.043 . -29.029 . 10.840 . -4.650 1.554 1.326 18 . 6420 KYN HN1 . HN1 . . H . . N 0 . . . . no no . . . . 23.848 . -29.540 . 7.026 . 3.321 -2.579 0.605 19 . 6420 KYN HN1A . HN1A . . H . . N 0 . . . . no no . . . . 25.412 . -29.651 . 7.481 . 1.659 -2.459 0.387 20 . 6420 KYN HA . HA . . H . . N 0 . . . . no no . . . . 20.912 . -31.196 . 8.184 . -2.245 -1.083 1.004 21 . 6420 KYN HB . HB . . H . . N 0 . . . . no no . . . . 23.141 . -29.902 . 7.855 . -1.018 1.103 0.842 22 . 6420 KYN HBA . HBA . . H . . N 0 . . . . no no . . . . 22.274 . -29.085 . 6.507 . -1.046 0.948 -0.931 23 . 6420 KYN HZ . HZ . . H . . N 0 . . . . no no . . . . 25.399 . -33.644 . 3.529 . 3.041 3.099 -0.503 24 . 6420 KYN HD1 . HD1 . . H . . N 0 . . . . no no . . . . 27.030 . -30.217 . 5.501 . 4.808 -0.715 0.222 25 . 6420 KYN HE1 . HE1 . . H . . N 0 . . . . no no . . . . 27.317 . -32.153 . 3.989 . 5.036 1.692 -0.203 26 . 6420 KYN HE2 . HE2 . . H . . N 0 . . . . no no . . . . 23.211 . -33.194 . 4.577 . 0.797 2.111 -0.378 27 . 6420 KYN 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 CA C no N 1 . 6420 KYN 2 . DOUB O C no N 2 . 6420 KYN 3 . SING C OXT no N 3 . 6420 KYN 4 . SING N CA no N 4 . 6420 KYN 5 . SING N H no N 5 . 6420 KYN 6 . SING N H2 no N 6 . 6420 KYN 7 . SING OXT HXT no N 7 . 6420 KYN 8 . SING CD2 C1 no N 8 . 6420 KYN 9 . DOUB O2 C1 no N 9 . 6420 KYN 10 . SING C1 CB no N 10 . 6420 KYN 11 . SING CG N1 no N 11 . 6420 KYN 12 . SING N1 HN1 no N 12 . 6420 KYN 13 . SING N1 HN1A no N 13 . 6420 KYN 14 . SING CB CA no N 14 . 6420 KYN 15 . SING CA HA no N 15 . 6420 KYN 16 . SING CB HB no N 16 . 6420 KYN 17 . SING CB HBA no N 17 . 6420 KYN 18 . DOUB CD1 CG yes N 18 . 6420 KYN 19 . SING CD2 CG yes N 19 . 6420 KYN 20 . DOUB CZ CE1 yes N 20 . 6420 KYN 21 . SING CZ CE2 yes N 21 . 6420 KYN 22 . SING CZ HZ no N 22 . 6420 KYN 23 . SING CE1 CD1 yes N 23 . 6420 KYN 24 . SING CD1 HD1 no N 24 . 6420 KYN 25 . DOUB CE2 CD2 yes N 25 . 6420 KYN 26 . SING CE1 HE1 no N 26 . 6420 KYN 27 . SING CE2 HE2 no N 27 . 6420 KYN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6420 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Daptomycin . . . 1 $Daptomycin . . 0.8 . . mM . . . . 6420 1 2 H2O . . . . . . . 90 . . % . . . . 6420 1 3 D2O . . . . . . . 10 . . % . . . . 6420 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6420 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.05 . pH 6420 1 pressure 1 . atm 6420 1 temperature 298 . K 6420 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6420 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 3.5 _Software.DOI . _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6420 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6420 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 1.0 _Software.DOI . _Software.Details 'Delagio, F.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6420 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 6420 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.0 _Software.DOI . _Software.Details 'Goddard, T.D.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6420 3 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6420 _Software.ID 4 _Software.Type . _Software.Name DYANA _Software.Version 1.5 _Software.DOI . _Software.Details 'Guntert, P.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6420 4 'structure solution' 6420 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6420 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6420 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 6420 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 6420 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6420 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6420 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . . . 6420 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6420 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' 1 $sample_1 . 6420 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 2 2 TRP HA H 1 4.609 0.000 . . . . . . . . . . . 6420 1 2 . 1 1 2 2 TRP HB2 H 1 3.166 0.000 . . . . . . . . . . . 6420 1 3 . 1 1 2 2 TRP HB3 H 1 3.255 0.000 . . . . . . . . . . . 6420 1 4 . 1 1 2 2 TRP HD1 H 1 7.258 0.000 . . . . . . . . . . . 6420 1 5 . 1 1 2 2 TRP HE3 H 1 7.620 0.000 . . . . . . . . . . . 6420 1 6 . 1 1 2 2 TRP HH2 H 1 7.163 0.000 . . . . . . . . . . . 6420 1 7 . 1 1 2 2 TRP HZ2 H 1 7.438 0.000 . . . . . . . . . . . 6420 1 8 . 1 1 2 2 TRP HZ3 H 1 7.067 0.000 . . . . . . . . . . . 6420 1 9 . 1 1 2 2 TRP H H 1 8.012 0.000 . . . . . . . . . . . 6420 1 10 . 1 1 3 3 ASN HA H 1 4.513 0.000 . . . . . . . . . . . 6420 1 11 . 1 1 3 3 ASN HB2 H 1 2.519 0.000 . . . . . . . . . . . 6420 1 12 . 1 1 3 3 ASN HB3 H 1 2.432 0.000 . . . . . . . . . . . 6420 1 13 . 1 1 3 3 ASN H H 1 8.257 0.000 . . . . . . . . . . . 6420 1 14 . 1 1 4 4 ASP HA H 1 4.686 0.000 . . . . . . . . . . . 6420 1 15 . 1 1 4 4 ASP HB2 H 1 2.665 0.000 . . . . . . . . . . . 6420 1 16 . 1 1 4 4 ASP HB3 H 1 2.801 0.000 . . . . . . . . . . . 6420 1 17 . 1 1 4 4 ASP H H 1 8.291 0.000 . . . . . . . . . . . 6420 1 18 . 1 1 5 5 THR HA H 1 4.672 0.000 . . . . . . . . . . . 6420 1 19 . 1 1 5 5 THR HB H 1 5.475 0.000 . . . . . . . . . . . 6420 1 20 . 1 1 5 5 THR H H 1 8.122 0.000 . . . . . . . . . . . 6420 1 21 . 1 1 5 5 THR HG21 H 1 1.166 0.000 . . . . . . . . . . . 6420 1 22 . 1 1 5 5 THR HG22 H 1 1.166 0.000 . . . . . . . . . . . 6420 1 23 . 1 1 5 5 THR HG23 H 1 1.166 0.000 . . . . . . . . . . . 6420 1 24 . 1 1 6 6 GLY HA2 H 1 4.070 0.000 . . . . . . . . . . . 6420 1 25 . 1 1 6 6 GLY HA3 H 1 4.018 0.000 . . . . . . . . . . . 6420 1 26 . 1 1 6 6 GLY H H 1 8.313 0.000 . . . . . . . . . . . 6420 1 27 . 1 1 7 7 ORN HA H 1 4.362 0.000 . . . . . . . . . . . 6420 1 28 . 1 1 7 7 ORN HB2 H 1 1.891 0.000 . . . . . . . . . . . 6420 1 29 . 1 1 7 7 ORN HB3 H 1 1.793 0.000 . . . . . . . . . . . 6420 1 30 . 1 1 7 7 ORN HG2 H 1 1.713 0.000 . . . . . . . . . . . 6420 1 31 . 1 1 7 7 ORN HD2 H 1 2.997 0.000 . . . . . . . . . . . 6420 1 32 . 1 1 7 7 ORN H H 1 8.297 0.000 . . . . . . . . . . . 6420 1 33 . 1 1 8 8 ASP HA H 1 4.537 0.000 . . . . . . . . . . . 6420 1 34 . 1 1 8 8 ASP HB2 H 1 2.404 0.000 . . . . . . . . . . . 6420 1 35 . 1 1 8 8 ASP HB3 H 1 2.581 0.000 . . . . . . . . . . . 6420 1 36 . 1 1 8 8 ASP H H 1 8.341 0.000 . . . . . . . . . . . 6420 1 37 . 1 1 9 9 DAL HA H 1 4.318 0.000 . . . . . . . . . . . 6420 1 38 . 1 1 9 9 DAL HB H 1 1.363 0.000 . . . . . . . . . . . 6420 1 39 . 1 1 9 9 DAL H H 1 8.187 0.000 . . . . . . . . . . . 6420 1 40 . 1 1 10 10 ASP HA H 1 4.654 0.000 . . . . . . . . . . . 6420 1 41 . 1 1 10 10 ASP HB2 H 1 2.708 0.000 . . . . . . . . . . . 6420 1 42 . 1 1 10 10 ASP HB3 H 1 2.774 0.000 . . . . . . . . . . . 6420 1 43 . 1 1 10 10 ASP H H 1 8.459 0.000 . . . . . . . . . . . 6420 1 44 . 1 1 11 11 GLY HA2 H 1 3.992 0.000 . . . . . . . . . . . 6420 1 45 . 1 1 11 11 GLY H H 1 8.338 0.000 . . . . . . . . . . . 6420 1 46 . 1 1 12 12 DSN HA H 1 4.584 0.000 . . . . . . . . . . . 6420 1 47 . 1 1 12 12 DSN HB2 H 1 3.878 0.000 . . . . . . . . . . . 6420 1 48 . 1 1 12 12 DSN H H 1 8.046 0.000 . . . . . . . . . . . 6420 1 49 . 1 1 13 13 LME HA H 1 4.575 0.000 . . . . . . . . . . . 6420 1 50 . 1 1 13 13 LME HB H 1 2.425 0.000 . . . . . . . . . . . 6420 1 51 . 1 1 13 13 LME HG1 H 1 0.931 0.000 . . . . . . . . . . . 6420 1 52 . 1 1 13 13 LME HG22 H 1 2.114 0.000 . . . . . . . . . . . 6420 1 53 . 1 1 13 13 LME HG23 H 1 2.369 0.000 . . . . . . . . . . . 6420 1 54 . 1 1 13 13 LME H H 1 8.275 0.000 . . . . . . . . . . . 6420 1 55 . 1 1 14 14 KYN HA H 1 4.848 0.000 . . . . . . . . . . . 6420 1 56 . 1 1 14 14 KYN HB2 H 1 3.258 0.000 . . . . . . . . . . . 6420 1 57 . 1 1 14 14 KYN HB3 H 1 3.535 0.000 . . . . . . . . . . . 6420 1 58 . 1 1 14 14 KYN HH H 1 7.357 0.000 . . . . . . . . . . . 6420 1 59 . 1 1 14 14 KYN HI H 1 7.412 0.000 . . . . . . . . . . . 6420 1 60 . 1 1 14 14 KYN HT H 1 6.683 0.000 . . . . . . . . . . . 6420 1 61 . 1 1 14 14 KYN HZ H 1 6.793 0.000 . . . . . . . . . . . 6420 1 62 . 1 1 14 14 KYN H H 1 8.520 0.000 . . . . . . . . . . . 6420 1 stop_ save_