data_6856 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6856 _Entry.Title ; 1H, 13C, and 15N assignments for UDP-N-acetylmuramyl-pentapeptide (PG-P) bound to Peptidoglycan associated lipoprotein (pal) from Haemophilus influenzae or free. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-10-08 _Entry.Accession_date 2005-10-10 _Entry.Last_release_date 2006-04-24 _Entry.Original_release_date 2006-04-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Lisa Parsons . M. . 6856 2 John Orban . . . 6856 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6856 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 37 6856 '15N chemical shifts' 7 6856 '1H chemical shifts' 46 6856 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 . . 2006-04-24 2005-10-08 original author . 6856 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2AIZ 'BMRB Entry Tracking System' 6856 . 6465 'Chemical shifts of Pal' 6856 . 6858 'Chemical shifts of Pal bound to PG-P' 6856 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6856 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16475801 _Citation.Full_citation . _Citation.Title 'Peptidoglycan recognition by pal, an outer membrane lipoprotein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 7 _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 2122 _Citation.Page_last 2128 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lisa Parsons . M. . 6856 1 2 Florence Lin . . . 6856 1 3 John Orban . . . 6856 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'outer membrane lipoprotein' 6856 1 peptidoglycan 6856 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6856 _Assembly.ID 1 _Assembly.Name uyp _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 16236 _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 PG-P 1 $UYP . . yes native no no . protein . 6856 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 . bmrb 6465 . . NMR . 'pal chemical shift assignments' . 6856 1 . pdb 2aiz . . NMR . 'structure of pal bound to uyp' . 6856 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID structural 6856 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID pal 6856 1 peptidoglycan 6856 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UYP _Entity.Sf_category entity _Entity.Sf_framecode UYP _Entity.Entry_ID 6856 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name UDP-N-acetylmuramyl-L-Ala-D-Glu-m-Dap-D-Ala-D-Ala _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details 'peptidoglycan precursor composed of UDP, N-acetylmuramyl, and a pentapeptide.' _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXAXXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1200 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID structural 6856 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID peptidoglycan 6856 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 . UDP . 6856 1 2 . AMU . 6856 1 3 . ALA . 6856 1 4 . DGN . 6856 1 5 . KCX . 6856 1 6 . DAL . 6856 1 7 . DAL . 6856 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 . UDP 1 1 6856 1 . AMU 2 2 6856 1 . ALA 3 3 6856 1 . DGN 4 4 6856 1 . KCX 5 5 6856 1 . DAL 6 6 6856 1 . DAL 7 7 6856 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 6856 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $UYP . 562 . no . 'Escherichia coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6856 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 6856 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $UYP . 'recombinant technology' . 'E. coli' 'BL21 (DE3)' . . . . . . . . . . . . . . . . . . . . . . . . . . 6856 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_URI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_URI _Chem_comp.Entry_ID 6856 _Chem_comp.ID URI _Chem_comp.Provenance . _Chem_comp.Name URIDINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code URI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-03-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code URI _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H12 N2 O6' _Chem_comp.Formula_weight 244.201 _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 1I5L _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 Wed Aug 31 14:00:03 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 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O SMILES 'OpenEye OEToolkits' 1.5.0 6856 URI C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6856 URI DRTQHJPVMGBUCF-XVFCMESISA-N InChIKey InChI 1.03 6856 URI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 InChI InChI 1.03 6856 URI O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CO SMILES ACDLabs 10.04 6856 URI OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 6856 URI OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O SMILES CACTVS 3.341 6856 URI 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 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6856 URI uridine 'SYSTEMATIC NAME' ACDLabs 10.04 6856 URI 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 N1 . N1 . . N . . N 0 . . . . no no . . . . 13.859 . 6.258 . 12.518 . -0.241 0.429 -1.029 1 . 6856 URI C2 . C2 . . C . . N 0 . . . . no no . . . . 14.153 . 5.779 . 11.254 . 0.482 -0.634 -1.422 2 . 6856 URI N3 . N3 . . N . . N 0 . . . . no no . . . . 13.320 . 6.227 . 10.257 . 0.743 -0.850 -2.725 3 . 6856 URI C4 . C4 . . C . . N 0 . . . . no no . . . . 12.238 . 7.073 . 10.394 . 0.289 0.007 -3.661 4 . 6856 URI C5 . C5 . . C . . N 0 . . . . no no . . . . 11.977 . 7.497 . 11.738 . -0.468 1.134 -3.260 5 . 6856 URI C6 . C6 . . C . . N 0 . . . . no no . . . . 12.771 . 7.080 . 12.731 . -0.720 1.324 -1.947 6 . 6856 URI O2 . O2 . . O . . N 0 . . . . no no . . . . 15.078 . 5.010 . 11.037 . 0.898 -1.416 -0.590 7 . 6856 URI O4 . O4 . . O . . N 0 . . . . no no . . . . 11.593 . 7.395 . 9.395 . 0.529 -0.184 -4.839 8 . 6856 URI C1' . C1' . . C . . R 0 . . . . no no . . . . 14.779 . 5.894 . 13.607 . -0.513 0.636 0.394 9 . 6856 URI C2' . C2' . . C . . R 0 . . . . no no . . . . 14.648 . 6.799 . 14.833 . -1.204 -0.608 1.007 10 . 6856 URI C3' . C3' . . C . . S 0 . . . . no no . . . . 14.868 . 5.842 . 16.003 . -0.831 -0.481 2.508 11 . 6856 URI C4' . C4' . . C . . R 0 . . . . no no . . . . 14.500 . 4.472 . 15.446 . 0.409 0.431 2.508 12 . 6856 URI O2' . O2' . . O . . N 0 . . . . no no . . . . 15.597 . 7.844 . 14.783 . -2.620 -0.546 0.828 13 . 6856 URI O3' . O3' . . O . . N 0 . . . . no no . . . . 16.275 . 5.893 . 16.189 . -1.901 0.117 3.240 14 . 6856 URI O4' . O4' . . O . . N 0 . . . . no no . . . . 14.513 . 4.571 . 14.003 . 0.719 0.737 1.138 15 . 6856 URI C5' . C5' . . C . . N 0 . . . . no no . . . . 13.181 . 3.891 . 15.891 . 1.589 -0.293 3.159 16 . 6856 URI O5' . O5' . . O . . N 0 . . . . no no . . . . 13.240 . 3.291 . 17.191 . 2.736 0.558 3.148 17 . 6856 URI H3 . H3 . . H . . N 0 . . . . no no . . . . 13.526 . 5.896 . 9.314 . 1.263 -1.624 -2.991 18 . 6856 URI H5 . H5 . . H . . N 0 . . . . no no . . . . 11.142 . 8.162 . 12.015 . -0.841 1.832 -3.995 19 . 6856 URI H6 . H6 . . H . . N 0 . . . . no no . . . . 12.522 . 7.422 . 13.749 . -1.296 2.178 -1.623 20 . 6856 URI H1' . H1' . . H . . N 0 . . . . no no . . . . 15.815 . 6.011 . 13.212 . -1.125 1.526 0.542 21 . 6856 URI H2' . H2' . . H . . N 0 . . . . no no . . . . 13.665 . 7.320 . 14.910 . -0.799 -1.527 0.581 22 . 6856 URI H3' . H3' . . H . . N 0 . . . . no no . . . . 14.302 . 6.063 . 16.938 . -0.585 -1.458 2.924 23 . 6856 URI H4' . H4' . . H . . N 0 . . . . no no . . . . 15.258 . 3.764 . 15.855 . 0.193 1.350 3.053 24 . 6856 URI HO2' . HO2' . . H . . N 0 . . . . no no . . . . 15.515 . 8.406 . 15.544 . -2.988 -1.345 1.229 25 . 6856 URI HO3' . HO3' . . H . . N 0 . . . . no no . . . . 16.411 . 5.297 . 16.916 . -1.614 0.170 4.162 26 . 6856 URI H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 12.373 . 4.658 . 15.843 . 1.808 -1.204 2.602 27 . 6856 URI H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 12.791 . 3.167 . 15.137 . 1.336 -0.548 4.188 28 . 6856 URI HO5' . HO5' . . H . . N 0 . . . . no no . . . . 12.409 . 2.925 . 17.471 . 3.455 0.064 3.567 29 . 6856 URI 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 N1 C2 no N 1 . 6856 URI 2 . SING N1 C6 no N 2 . 6856 URI 3 . SING N1 C1' no N 3 . 6856 URI 4 . SING C2 N3 no N 4 . 6856 URI 5 . DOUB C2 O2 no N 5 . 6856 URI 6 . SING N3 C4 no N 6 . 6856 URI 7 . SING N3 H3 no N 7 . 6856 URI 8 . SING C4 C5 no N 8 . 6856 URI 9 . DOUB C4 O4 no N 9 . 6856 URI 10 . DOUB C5 C6 no N 10 . 6856 URI 11 . SING C5 H5 no N 11 . 6856 URI 12 . SING C6 H6 no N 12 . 6856 URI 13 . SING C1' C2' no N 13 . 6856 URI 14 . SING C1' O4' no N 14 . 6856 URI 15 . SING C1' H1' no N 15 . 6856 URI 16 . SING C2' C3' no N 16 . 6856 URI 17 . SING C2' O2' no N 17 . 6856 URI 18 . SING C2' H2' no N 18 . 6856 URI 19 . SING C3' C4' no N 19 . 6856 URI 20 . SING C3' O3' no N 20 . 6856 URI 21 . SING C3' H3' no N 21 . 6856 URI 22 . SING C4' O4' no N 22 . 6856 URI 23 . SING C4' C5' no N 23 . 6856 URI 24 . SING C4' H4' no N 24 . 6856 URI 25 . SING O2' HO2' no N 25 . 6856 URI 26 . SING O3' HO3' no N 26 . 6856 URI 27 . SING C5' O5' no N 27 . 6856 URI 28 . SING C5' H5'1 no N 28 . 6856 URI 29 . SING C5' H5'2 no N 29 . 6856 URI 30 . SING O5' HO5' no N 30 . 6856 URI stop_ save_ save_chem_comp_AMU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AMU _Chem_comp.Entry_ID 6856 _Chem_comp.ID AMU _Chem_comp.Provenance . _Chem_comp.Name 'BETA-N-ACETYLMURAMIC ACID' _Chem_comp.Type D-saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code AMU _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 . _Chem_comp.Three_letter_code AMU _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H19 N O8' _Chem_comp.Formula_weight 293.270 _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 1D0K _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 Wed Aug 31 14:02:52 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)OC1C(C(OC(C1O)CO)O)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 6856 AMU C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6856 AMU C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6856 AMU C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O SMILES CACTVS 3.341 6856 AMU InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1 InChI InChI 1.03 6856 AMU MNLRQHMNZILYPY-YVNCZSHWSA-N InChIKey InChI 1.03 6856 AMU O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C SMILES ACDLabs 10.04 6856 AMU 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-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 6856 AMU '(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6856 AMU 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 . . R 0 . . . . no no . . . . 3.559 . 20.977 . 11.230 . -1.394 0.451 -1.565 1 . 6856 AMU C2 . C2 . . C . . R 0 . . . . no no . . . . 3.379 . 22.460 . 11.489 . -0.851 -0.137 -0.260 2 . 6856 AMU C3 . C3 . . C . . R 0 . . . . no no . . . . 4.663 . 23.332 . 11.476 . 0.660 0.106 -0.194 3 . 6856 AMU C4 . C4 . . C . . S 0 . . . . no no . . . . 5.710 . 22.651 . 12.360 . 1.304 -0.434 -1.475 4 . 6856 AMU C5 . C5 . . C . . R 0 . . . . no no . . . . 5.882 . 21.162 . 11.889 . 0.598 0.179 -2.686 5 . 6856 AMU C6 . C6 . . C . . N 0 . . . . no no . . . . 6.885 . 20.387 . 12.722 . 1.255 -0.329 -3.971 6 . 6856 AMU C7 . C7 . . C . . N 0 . . . . no no . . . . 1.372 . 23.564 . 10.510 . -2.647 -0.011 1.381 7 . 6856 AMU C8 . C8 . . C . . N 0 . . . . no no . . . . 0.806 . 24.014 . 9.177 . -3.324 0.652 2.553 8 . 6856 AMU C9 . C9 . . C . . R 0 . . . . no no . . . . 3.954 . 25.666 . 11.141 . 1.409 0.416 1.952 9 . 6856 AMU C10 . C10 . . C . . N 0 . . . . no no . . . . 2.819 . 26.554 . 11.635 . 1.262 -0.218 3.310 10 . 6856 AMU C11 . C11 . . C . . N 0 . . . . no no . . . . 5.212 . 26.479 . 10.864 . 2.814 1.006 1.814 11 . 6856 AMU O1 . O1 . . O . . N 0 . . . . no no . . . . 2.357 . 20.350 . 11.634 . -2.808 0.252 -1.623 12 . 6856 AMU O3 . O3 . . O . . N 0 . . . . no no . . . . 4.174 . 24.560 . 12.027 . 1.205 -0.570 0.939 13 . 6856 AMU O4 . O4 . . O . . N 0 . . . . no no . . . . 6.956 . 23.349 . 12.359 . 2.689 -0.084 -1.499 14 . 6856 AMU O5 . O5 . . O . . N 0 . . . . no no . . . . 4.635 . 20.485 . 11.999 . -0.779 -0.190 -2.681 15 . 6856 AMU O6 . O6 . . O . . N 0 . . . . no no . . . . 6.259 . 20.015 . 13.938 . 0.596 0.242 -5.102 16 . 6856 AMU O7 . O7 . . O . . N 0 . . . . no no . . . . 0.790 . 23.733 . 11.583 . -3.126 -1.011 0.891 17 . 6856 AMU O10 . O10 . . O . . N 0 . . . . no no . . . . 2.407 . 27.485 . 10.945 . 1.009 -1.396 3.402 18 . 6856 AMU O11 . O11 . . O . . N 0 . . . . no yes . . . . 2.281 . 26.213 . 12.804 . 1.412 0.523 4.418 19 . 6856 AMU N2 . N2 . . N . . N 0 . . . . no no . . . . 2.566 . 22.994 . 10.414 . -1.509 0.507 0.878 20 . 6856 AMU H1 . H1 . . H . . N 0 . . . . no no . . . . 3.779 . 20.777 . 10.155 . -1.176 1.519 -1.597 21 . 6856 AMU H2 . H2 . . H . . N 0 . . . . no no . . . . 2.949 . 22.513 . 12.516 . -1.046 -1.209 -0.235 22 . 6856 AMU H3 . H3 . . H . . N 0 . . . . no no . . . . 5.156 . 23.484 . 10.487 . 0.855 1.175 -0.110 23 . 6856 AMU H4 . H4 . . H . . N 0 . . . . no no . . . . 5.352 . 22.667 . 13.415 . 1.202 -1.519 -1.505 24 . 6856 AMU H5 . H5 . . H . . N 0 . . . . no no . . . . 6.250 . 21.206 . 10.837 . 0.682 1.265 -2.642 25 . 6856 AMU H61 . H61 . . H . . N 0 . . . . no no . . . . 7.314 . 19.515 . 12.175 . 2.307 -0.043 -3.979 26 . 6856 AMU H62 . H62 . . H . . N 0 . . . . no no . . . . 7.835 . 20.948 . 12.882 . 1.174 -1.416 -4.014 27 . 6856 AMU H81 . H81 . . H . . N 0 . . . . no no . . . . 1.332 . 23.861 . 8.206 . -4.222 0.093 2.817 28 . 6856 AMU H82 . H82 . . H . . N 0 . . . . no no . . . . -0.209 . 23.563 . 9.078 . -2.643 0.668 3.404 29 . 6856 AMU H83 . H83 . . H . . N 0 . . . . no no . . . . 0.578 . 25.102 . 9.263 . -3.596 1.673 2.285 30 . 6856 AMU H9 . H9 . . H . . N 0 . . . . no no . . . . 3.652 . 25.221 . 10.163 . 0.670 1.209 1.840 31 . 6856 AMU H111 . H111 . . H . . N 0 . . . . no no . . . . 6.042 . 25.829 . 10.502 . 3.554 0.216 1.941 32 . 6856 AMU H112 . H112 . . H . . N 0 . . . . no no . . . . 5.010 . 27.316 . 10.156 . 2.925 1.452 0.825 33 . 6856 AMU H113 . H113 . . H . . N 0 . . . . no no . . . . 5.517 . 27.076 . 11.754 . 2.964 1.770 2.576 34 . 6856 AMU HO1 . HO1 . . H . . N 0 . . . . no no . . . . 2.469 . 19.420 . 11.471 . -3.111 0.642 -2.454 35 . 6856 AMU HO4 . HO4 . . H . . N 0 . . . . no no . . . . 7.606 . 22.926 . 12.907 . 3.054 -0.443 -2.319 36 . 6856 AMU HO6 . HO6 . . H . . N 0 . . . . no no . . . . 6.887 . 19.529 . 14.459 . 1.040 -0.103 -5.888 37 . 6856 AMU HO11 . HO11 . . H . . N 0 . . . . no no . . . . 1.573 . 26.766 . 13.112 . 1.318 0.116 5.290 38 . 6856 AMU HN2 . HN2 . . H . . N 0 . . . . no no . . . . 2.881 . 22.964 . 9.444 . -1.126 1.308 1.270 39 . 6856 AMU 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 C1 C2 no N 1 . 6856 AMU 2 . SING C1 O1 no N 2 . 6856 AMU 3 . SING C1 O5 no N 3 . 6856 AMU 4 . SING C1 H1 no N 4 . 6856 AMU 5 . SING C2 C3 no N 5 . 6856 AMU 6 . SING C2 N2 no N 6 . 6856 AMU 7 . SING C2 H2 no N 7 . 6856 AMU 8 . SING C3 C4 no N 8 . 6856 AMU 9 . SING C3 O3 no N 9 . 6856 AMU 10 . SING C3 H3 no N 10 . 6856 AMU 11 . SING C4 C5 no N 11 . 6856 AMU 12 . SING C4 O4 no N 12 . 6856 AMU 13 . SING C4 H4 no N 13 . 6856 AMU 14 . SING C5 C6 no N 14 . 6856 AMU 15 . SING C5 O5 no N 15 . 6856 AMU 16 . SING C5 H5 no N 16 . 6856 AMU 17 . SING C6 O6 no N 17 . 6856 AMU 18 . SING C6 H61 no N 18 . 6856 AMU 19 . SING C6 H62 no N 19 . 6856 AMU 20 . SING C7 C8 no N 20 . 6856 AMU 21 . DOUB C7 O7 no N 21 . 6856 AMU 22 . SING C7 N2 no N 22 . 6856 AMU 23 . SING C8 H81 no N 23 . 6856 AMU 24 . SING C8 H82 no N 24 . 6856 AMU 25 . SING C8 H83 no N 25 . 6856 AMU 26 . SING C9 C10 no N 26 . 6856 AMU 27 . SING C9 C11 no N 27 . 6856 AMU 28 . SING C9 O3 no N 28 . 6856 AMU 29 . SING C9 H9 no N 29 . 6856 AMU 30 . DOUB C10 O10 no N 30 . 6856 AMU 31 . SING C10 O11 no N 31 . 6856 AMU 32 . SING C11 H111 no N 32 . 6856 AMU 33 . SING C11 H112 no N 33 . 6856 AMU 34 . SING C11 H113 no N 34 . 6856 AMU 35 . SING O1 HO1 no N 35 . 6856 AMU 36 . SING O4 HO4 no N 36 . 6856 AMU 37 . SING O6 HO6 no N 37 . 6856 AMU 38 . SING O11 HO11 no N 38 . 6856 AMU 39 . SING N2 HN2 no N 39 . 6856 AMU stop_ save_ save_chem_comp_DGN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGN _Chem_comp.Entry_ID 6856 _Chem_comp.ID DGN _Chem_comp.Provenance . _Chem_comp.Name D-GLUTAMINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DGN _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 Q _Chem_comp.Three_letter_code DGN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H10 N2 O3' _Chem_comp.Formula_weight 146.144 _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 1B74 _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 Wed Aug 31 14:04:33 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 C(CC(=O)N)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6856 DGN C(CC(=O)N)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6856 DGN InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 6856 DGN N[C@H](CCC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6856 DGN N[CH](CCC(N)=O)C(O)=O SMILES CACTVS 3.341 6856 DGN O=C(N)CCC(N)C(=O)O SMILES ACDLabs 10.04 6856 DGN ZDXPYRJPNDTMRX-GSVOUGTGSA-N InChIKey InChI 1.03 6856 DGN 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)-2,5-diamino-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6856 DGN D-glutamine 'SYSTEMATIC NAME' ACDLabs 10.04 6856 DGN 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 . . . . 22.834 . 33.480 . 29.804 . 1.852 -0.150 -1.124 1 . 6856 DGN CA . CA . . C . . R 0 . . . . no no . . . . 22.324 . 33.590 . 28.511 . 0.511 0.450 -1.103 2 . 6856 DGN C . C . . C . . N 0 . . . . no no . . . . 21.840 . 32.263 . 28.066 . -0.249 0.021 -2.330 3 . 6856 DGN O . O . . O . . N 0 . . . . no no . . . . 21.313 . 32.123 . 26.945 . -0.022 -1.050 -2.839 4 . 6856 DGN OXT . OXT . . O . . N 0 . . . . no yes . . . . 21.973 . 31.279 . 28.810 . -1.180 0.831 -2.859 5 . 6856 DGN CB . CB . . C . . N 0 . . . . no no . . . . 21.251 . 34.601 . 28.529 . -0.235 -0.013 0.148 6 . 6856 DGN CG . CG . . C . . N 0 . . . . no no . . . . 21.763 . 35.903 . 29.131 . 0.537 0.421 1.394 7 . 6856 DGN CD . CD . . C . . N 0 . . . . no no . . . . 20.648 . 36.832 . 29.130 . -0.198 -0.035 2.627 8 . 6856 DGN OE1 . OE1 . . O . . N 0 . . . . no no . . . . 19.488 . 36.396 . 28.937 . -1.238 -0.649 2.520 9 . 6856 DGN NE2 . NE2 . . N . . N 0 . . . . no no . . . . 21.012 . 38.127 . 29.358 . 0.299 0.237 3.850 10 . 6856 DGN H . H . . H . . N 0 . . . . no no . . . . 23.167 . 34.394 . 30.110 . 2.267 0.097 -2.010 11 . 6856 DGN H2 . H2 . . H . . N 0 . . . . no yes . . . . 23.553 . 32.760 . 29.877 . 1.721 -1.150 -1.134 12 . 6856 DGN HA . HA . . H . . N 0 . . . . no no . . . . 23.105 . 33.918 . 27.786 . 0.600 1.536 -1.091 13 . 6856 DGN HXT . HXT . . H . . N 0 . . . . no yes . . . . 21.662 . 30.427 . 28.524 . -1.669 0.556 -3.647 14 . 6856 DGN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 20.808 . 34.756 . 27.517 . -1.230 0.431 0.164 15 . 6856 DGN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 20.339 . 34.230 . 29.052 . -0.324 -1.100 0.136 16 . 6856 DGN HG2 . HG2 . . H . . N 0 . . . . no no . . . . 22.223 . 35.770 . 30.137 . 1.532 -0.024 1.379 17 . 6856 DGN HG3 . HG3 . . H . . N 0 . . . . no no . . . . 22.667 . 36.300 . 28.613 . 0.626 1.507 1.406 18 . 6856 DGN HE21 . HE21 . . H . . N 0 . . . . no no . . . . 21.955 . 38.481 . 29.515 . -0.173 -0.057 4.643 19 . 6856 DGN HE22 . HE22 . . H . . N 0 . . . . no no . . . . 20.228 . 38.779 . 29.357 . 1.132 0.727 3.936 20 . 6856 DGN 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 . 6856 DGN 2 . SING N H no N 2 . 6856 DGN 3 . SING N H2 no N 3 . 6856 DGN 4 . SING CA C no N 4 . 6856 DGN 5 . SING CA CB no N 5 . 6856 DGN 6 . SING CA HA no N 6 . 6856 DGN 7 . DOUB C O no N 7 . 6856 DGN 8 . SING C OXT no N 8 . 6856 DGN 9 . SING OXT HXT no N 9 . 6856 DGN 10 . SING CB CG no N 10 . 6856 DGN 11 . SING CB HB2 no N 11 . 6856 DGN 12 . SING CB HB3 no N 12 . 6856 DGN 13 . SING CG CD no N 13 . 6856 DGN 14 . SING CG HG2 no N 14 . 6856 DGN 15 . SING CG HG3 no N 15 . 6856 DGN 16 . DOUB CD OE1 no N 16 . 6856 DGN 17 . SING CD NE2 no N 17 . 6856 DGN 18 . SING NE2 HE21 no N 18 . 6856 DGN 19 . SING NE2 HE22 no N 19 . 6856 DGN stop_ save_ save_chem_comp_KCX _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KCX _Chem_comp.Entry_ID 6856 _Chem_comp.ID KCX _Chem_comp.Provenance . _Chem_comp.Name 'LYSINE NZ-CARBOXYLIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code KCX _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 LCX _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code KCX _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _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 H14 N2 O4' _Chem_comp.Formula_weight 190.197 _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 Wed Aug 31 14:07:08 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(CCNC(=O)O)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 6856 KCX C(CCNC(=O)O)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6856 KCX InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1 InChI InChI 1.03 6856 KCX N[C@@H](CCCCNC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 6856 KCX N[CH](CCCCNC(O)=O)C(O)=O SMILES CACTVS 3.370 6856 KCX O=C(O)NCCCCC(C(=O)O)N SMILES ACDLabs 12.01 6856 KCX PWIKLEYMFKCERQ-YFKPBYRVSA-N InChIKey InChI 1.03 6856 KCX 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-azanyl-6-(carboxyamino)hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6856 KCX N~6~-carboxy-L-lysine 'SYSTEMATIC NAME' ACDLabs 12.01 6856 KCX 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 . . . . 28.297 . 43.219 . 28.304 . 2.900 1.778 -0.231 1 . 6856 KCX CA . CA . . C . . S 0 . . . . no no . . . . 28.033 . 43.246 . 29.739 . 2.869 0.442 0.381 2 . 6856 KCX CB . CB . . C . . N 0 . . . . no no . . . . 28.898 . 42.210 . 30.463 . 1.664 -0.335 -0.154 3 . 6856 KCX CG . CG . . C . . N 0 . . . . no no . . . . 30.392 . 42.529 . 30.442 . 0.373 0.349 0.301 4 . 6856 KCX CD . CD . . C . . N 0 . . . . no no . . . . 31.247 . 41.414 . 31.032 . -0.831 -0.428 -0.233 5 . 6856 KCX CE . CE . . C . . N 0 . . . . no no . . . . 31.119 . 41.272 . 32.558 . -2.122 0.256 0.221 6 . 6856 KCX NZ . NZ . . N . . N 0 . . . . no no . . . . 31.474 . 42.493 . 33.271 . -3.276 -0.489 -0.290 7 . 6856 KCX C . C . . C . . N 0 . . . . no no . . . . 28.255 . 44.585 . 30.407 . 4.136 -0.298 0.038 8 . 6856 KCX O . O . . O . . N 0 . . . . no no . . . . 29.057 . 45.407 . 29.944 . 4.803 0.052 -0.907 9 . 6856 KCX CX . CX . . C . . N 0 . . . . no no . . . . 32.717 . 42.877 . 33.540 . -4.526 -0.068 -0.014 10 . 6856 KCX OXT . OXT . . O . . N 0 . . . . no yes . . . . 27.523 . 44.799 . 31.496 . 4.524 -1.345 0.782 11 . 6856 KCX OQ1 . OQ1 . . O . . N 0 . . . . no no . . . . 33.696 . 42.103 . 33.423 . -4.696 0.929 0.660 12 . 6856 KCX OQ2 . OQ2 . . O . . N 0 . . . . no no . . . . 32.933 . 44.005 . 33.974 . -5.586 -0.752 -0.484 13 . 6856 KCX H . H . . H . . N 0 . . . . no no . . . . 27.725 . 43.900 . 27.847 . 2.976 1.714 -1.235 14 . 6856 KCX HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 29.261 . 43.428 . 28.139 . 2.091 2.317 0.037 15 . 6856 KCX HA . HA . . H . . N 0 . . . . no no . . . . 26.960 . 43.017 . 29.822 . 2.787 0.540 1.463 16 . 6856 KCX HB2 . HB2 . . H . . N 0 . . . . no no . . . . 28.573 . 42.169 . 31.513 . 1.700 -0.357 -1.243 17 . 6856 KCX HB3 . HB3 . . H . . N 0 . . . . no no . . . . 28.750 . 41.238 . 29.969 . 1.690 -1.355 0.231 18 . 6856 KCX HG2 . HG2 . . H . . N 0 . . . . no no . . . . 30.698 . 42.683 . 29.397 . 0.338 0.370 1.390 19 . 6856 KCX HG3 . HG3 . . H . . N 0 . . . . no no . . . . 30.559 . 43.442 . 31.033 . 0.347 1.368 -0.083 20 . 6856 KCX HD2 . HD2 . . H . . N 0 . . . . no no . . . . 30.932 . 40.465 . 30.574 . -0.796 -0.450 -1.322 21 . 6856 KCX HD3 . HD3 . . H . . N 0 . . . . no no . . . . 32.299 . 41.632 . 30.798 . -0.806 -1.448 0.151 22 . 6856 KCX HE2 . HE2 . . H . . N 0 . . . . no no . . . . 30.075 . 41.022 . 32.797 . -2.158 0.277 1.311 23 . 6856 KCX HE3 . HE3 . . H . . N 0 . . . . no no . . . . 31.793 . 40.469 . 32.889 . -2.148 1.275 -0.163 24 . 6856 KCX HZ . HZ . . H . . N 0 . . . . no no . . . . 30.729 . 43.084 . 33.580 . -3.140 -1.284 -0.828 25 . 6856 KCX HXT . HXT . . H . . N 0 . . . . no yes . . . . 27.716 . 45.662 . 31.844 . 5.344 -1.788 0.524 26 . 6856 KCX HQ2 . HQ2 . . H . . N 0 . . . . no no . . . . 33.860 . 44.102 . 34.157 . -6.463 -0.412 -0.259 27 . 6856 KCX 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 . 6856 KCX 2 . SING N H no N 2 . 6856 KCX 3 . SING N HN2 no N 3 . 6856 KCX 4 . SING CA CB no N 4 . 6856 KCX 5 . SING CA C no N 5 . 6856 KCX 6 . SING CA HA no N 6 . 6856 KCX 7 . SING CB CG no N 7 . 6856 KCX 8 . SING CB HB2 no N 8 . 6856 KCX 9 . SING CB HB3 no N 9 . 6856 KCX 10 . SING CG CD no N 10 . 6856 KCX 11 . SING CG HG2 no N 11 . 6856 KCX 12 . SING CG HG3 no N 12 . 6856 KCX 13 . SING CD CE no N 13 . 6856 KCX 14 . SING CD HD2 no N 14 . 6856 KCX 15 . SING CD HD3 no N 15 . 6856 KCX 16 . SING CE NZ no N 16 . 6856 KCX 17 . SING CE HE2 no N 17 . 6856 KCX 18 . SING CE HE3 no N 18 . 6856 KCX 19 . SING NZ CX no N 19 . 6856 KCX 20 . SING NZ HZ no N 20 . 6856 KCX 21 . DOUB C O no N 21 . 6856 KCX 22 . SING C OXT no N 22 . 6856 KCX 23 . DOUB CX OQ1 no N 23 . 6856 KCX 24 . SING CX OQ2 no N 24 . 6856 KCX 25 . SING OXT HXT no N 25 . 6856 KCX 26 . SING OQ2 HQ2 no N 26 . 6856 KCX stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 6856 _Chem_comp.ID DAL _Chem_comp.Provenance . _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.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 Wed Aug 31 14:10:02 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 6856 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6856 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6856 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 6856 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 6856 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 6856 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 6856 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 6856 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 6856 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 . 6856 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 6856 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 6856 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 6856 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 6856 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 6856 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 6856 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 6856 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 6856 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 6856 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 6856 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 6856 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 6856 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 . 6856 DAL 2 . SING N H no N 2 . 6856 DAL 3 . SING N H2 no N 3 . 6856 DAL 4 . SING CA CB no N 4 . 6856 DAL 5 . SING CA C no N 5 . 6856 DAL 6 . SING CA HA no N 6 . 6856 DAL 7 . SING CB HB1 no N 7 . 6856 DAL 8 . SING CB HB2 no N 8 . 6856 DAL 9 . SING CB HB3 no N 9 . 6856 DAL 10 . DOUB C O no N 10 . 6856 DAL 11 . SING C OXT no N 11 . 6856 DAL 12 . SING OXT HXT no N 12 . 6856 DAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_UYPfree _Sample.Sf_category sample _Sample.Sf_framecode UYPfree _Sample.Entry_ID 6856 _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 UDP-N-acetylmuramyl-L-Ala-D-Glu-m-Dap-D-Ala-D-Ala '[U-13C; U-15N]' . . 1 $UYP . . 0.8 . . mM . . . . 6856 1 2 NaCl . . . . . . . 50 . . mM . . . . 6856 1 3 PO4 . . . . . . . 50 . . mM . . . . 6856 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6856 _Sample_condition_list.ID 1 _Sample_condition_list.Details '50 mM NaCl, 50 mM PO4' 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 6.7 0.1 pH 6856 1 temperature 298 1 K 6856 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer _NMR_spectrometer.Entry_ID 6856 _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_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6856 _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 HCCHTOCSY no . . . . . . . . . . 1 $UYPfree . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6856 1 2 C13-HSQC no . . . . . . . . . . 1 $UYPfree . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6856 1 3 2D-TOCSY no . . . . . . . . . . 1 $UYPfree . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6856 1 4 "2D H-C' plane of HNCO" no . . . . . . . . . . 1 $UYPfree . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6856 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6856 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.8 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6856 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_UYP_free _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode UYP_free _Assigned_chem_shift_list.Entry_ID 6856 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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 'UDP-N-acetylmuramyl-L-Ala-D-Glu-m-Dap-D-Ala-D-Ala alone' _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 $UYPfree isotropic 6856 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 UDP C5 C 13 105.5 0.3 . 1 . . . . 1 UDP C5 . 6856 1 2 . 1 1 1 1 UDP H5 H 1 5.97 0.03 . 1 . . . . 1 UDP H5 . 6856 1 3 . 1 1 1 1 UDP C6 C 13 144.2 0.3 . 1 . . . . 1 UDP C6 . 6856 1 4 . 1 1 1 1 UDP H6 H 1 7.96 0.03 . 1 . . . . 1 UDP H6 . 6856 1 5 . 1 1 1 1 UDP C1' C 13 91.4 0.3 . 1 . . . . 1 UDP C1' . 6856 1 6 . 1 1 1 1 UDP H1' H 1 5.98 0.03 . 1 . . . . 1 UDP H1' . 6856 1 7 . 1 1 1 1 UDP C2' C 13 76.2 0.3 . 1 . . . . 1 UDP C2' . 6856 1 8 . 1 1 1 1 UDP H2' H 1 4.37 0.03 . 1 . . . . 1 UDP H2' . 6856 1 9 . 1 1 1 1 UDP C3' C 13 72.5 0.3 . 1 . . . . 1 UDP C3' . 6856 1 10 . 1 1 1 1 UDP H3' H 1 4.36 0.03 . 1 . . . . 1 UDP H3' . 6856 1 11 . 1 1 1 1 UDP C4' C 13 86.0 0.3 . 1 . . . . 1 UDP C4' . 6856 1 12 . 1 1 1 1 UDP H4' H 1 4.28 0.03 . 1 . . . . 1 UDP H4' . 6856 1 13 . 1 1 1 1 UDP C5' C 13 67.8 0.3 . 1 . . . . 1 UDP C5' . 6856 1 14 . 1 1 1 1 UDP H5' H 1 4.19 0.03 . 2 . . . . 1 UDP H5' . 6856 1 15 . 1 1 1 1 UDP H5'' H 1 4.19 0.03 . 2 . . . . 1 UDP H5'' . 6856 1 16 . 1 1 2 2 AMU C1 C 13 97.4 0.3 . 1 . . . . 2 AMU C1 . 6856 1 17 . 1 1 2 2 AMU H1 H 1 5.47 0.03 . 1 . . . . 2 AMU H1 . 6856 1 18 . 1 1 2 2 AMU C2 C 13 56.1 0.3 . 1 . . . . 2 AMU C2 . 6856 1 19 . 1 1 2 2 AMU H2 H 1 4.13 0.03 . 1 . . . . 2 AMU H2 . 6856 1 20 . 1 1 2 2 AMU N2 N 15 121.8 0.4 . 1 . . . . 2 AMU N2 . 6856 1 21 . 1 1 2 2 AMU HH2 H 1 8.49 0.03 . 1 . . . . 2 AMU H2 . 6856 1 22 . 1 1 2 2 AMU C3 C 13 82.7 0.3 . 1 . . . . 2 AMU C3 . 6856 1 23 . 1 1 2 2 AMU H3 H 1 3.79 0.03 . 1 . . . . 2 AMU H3 . 6856 1 24 . 1 1 2 2 AMU C4 C 13 70.8 0.3 . 1 . . . . 2 AMU C4 . 6856 1 25 . 1 1 2 2 AMU H4 H 1 3.65 0.03 . 1 . . . . 2 AMU H4 . 6856 1 26 . 1 1 2 2 AMU C5 C 13 75.8 0.3 . 1 . . . . 2 AMU C5 . 6856 1 27 . 1 1 2 2 AMU H5 H 1 3.95 0.03 . 1 . . . . 2 AMU H5 . 6856 1 28 . 1 1 2 2 AMU C6 C 13 63.2 0.3 . 1 . . . . 2 AMU C6 . 6856 1 29 . 1 1 2 2 AMU H61 H 1 3.86 0.03 . 2 . . . . 2 AMU H61 . 6856 1 30 . 1 1 2 2 AMU H62 H 1 3.86 0.03 . 2 . . . . 2 AMU H62 . 6856 1 31 . 1 1 2 2 AMU C7 C 13 177 0.3 . 1 . . . . 2 AMU C7 . 6856 1 32 . 1 1 2 2 AMU C8 C 13 25.0 0.3 . 1 . . . . 2 AMU C8 . 6856 1 33 . 1 1 2 2 AMU H8 H 1 2.02 0.03 . 2 . . . . 2 AMU H8 . 6856 1 34 . 1 1 2 2 AMU C9 C 13 80.8 0.3 . 1 . . . . 2 AMU C9 . 6856 1 35 . 1 1 2 2 AMU H9 H 1 4.23 0.03 . 1 . . . . 2 AMU H9 . 6856 1 36 . 1 1 2 2 AMU C10 C 13 178.6 0.3 . 1 . . . . 2 AMU C10 . 6856 1 37 . 1 1 2 2 AMU C11 C 13 21.5 0.3 . 1 . . . . 2 AMU C11 . 6856 1 38 . 1 1 2 2 AMU H11 H 1 1.42 0.03 . 2 . . . . 2 AMU H11 . 6856 1 39 . 1 1 3 3 ALA H H 1 7.98 0.03 . 1 . . . . 3 ALA H . 6856 1 40 . 1 1 3 3 ALA HA H 1 4.12 0.03 . 1 . . . . 3 ALA HA . 6856 1 41 . 1 1 3 3 ALA HB1 H 1 1.34 0.03 . 1 . . . . 3 ALA HB . 6856 1 42 . 1 1 3 3 ALA HB2 H 1 1.34 0.03 . 1 . . . . 3 ALA HB . 6856 1 43 . 1 1 3 3 ALA HB3 H 1 1.34 0.03 . 1 . . . . 3 ALA HB . 6856 1 44 . 1 1 3 3 ALA C C 13 176.8 0.3 . 1 . . . . 3 ALA C . 6856 1 45 . 1 1 3 3 ALA CA C 13 53.9 0.3 . 1 . . . . 3 ALA CA . 6856 1 46 . 1 1 3 3 ALA CB C 13 20.3 0.3 . 1 . . . . 3 ALA CB . 6856 1 47 . 1 1 3 3 ALA N N 15 123.2 0.4 . 1 . . . . 3 ALA N . 6856 1 48 . 1 1 4 4 DGN H H 1 7.90 0.03 . 1 . . . . 4 DGN H . 6856 1 49 . 1 1 4 4 DGN HA H 1 4.16 0.03 . 1 . . . . 4 DGN HA . 6856 1 50 . 1 1 4 4 DGN HB2 H 1 2.14 0.03 . 2 . . . . 4 DGN HB2 . 6856 1 51 . 1 1 4 4 DGN HB3 H 1 1.90 0.03 . 2 . . . . 4 DGN HB3 . 6856 1 52 . 1 1 4 4 DGN HG2 H 1 2.31 0.03 . 2 . . . . 4 DGN HG2 . 6856 1 53 . 1 1 4 4 DGN HG3 H 1 2.31 0.03 . 2 . . . . 4 DGN HG3 . 6856 1 54 . 1 1 4 4 DGN C C 13 178.5 0.3 . 1 . . . . 4 DGN C . 6856 1 55 . 1 1 4 4 DGN CA C 13 57.2 0.3 . 1 . . . . 4 DGN CA . 6856 1 56 . 1 1 4 4 DGN CB C 13 30.8 0.3 . 1 . . . . 4 DGN CB . 6856 1 57 . 1 1 4 4 DGN CG C 13 34.5 0.3 . 1 . . . . 4 DGN CG . 6856 1 58 . 1 1 4 4 DGN N N 15 123.2 0.4 . 1 . . . . 4 DGN N . 6856 1 59 . 1 1 5 5 KCX H H 1 8.28 0.03 . 1 . . . . 5 KCX H . 6856 1 60 . 1 1 5 5 KCX HA H 1 3.74 0.03 . 1 . . . . 5 KCX HA . 6856 1 61 . 1 1 5 5 KCX HB2 H 1 1.93 0.03 . 2 . . . . 5 KCX HB2 . 6856 1 62 . 1 1 5 5 KCX HB3 H 1 1.84 0.03 . 2 . . . . 5 KCX HB3 . 6856 1 63 . 1 1 5 5 KCX HG2 H 1 1.47 0.03 . 2 . . . . 5 KCX HG2 . 6856 1 64 . 1 1 5 5 KCX HG3 H 1 1.47 0.03 . 2 . . . . 5 KCX HG3 . 6856 1 65 . 1 1 5 5 KCX HD2 H 1 1.83 0.03 . 2 . . . . 5 KCX HD2 . 6856 1 66 . 1 1 5 5 KCX HD3 H 1 1.79 0.03 . 2 . . . . 5 KCX HD3 . 6856 1 67 . 1 1 5 5 KCX HE H 1 4.23 0.03 . 1 . . . . 5 KCX HE . 6856 1 68 . 1 1 5 5 KCX HZ H 1 8.28 0.03 . 2 . . . . 5 KCX HZ . 6856 1 69 . 1 1 5 5 KCX C C 13 176.9 0.3 . 1 . . . . 5 KCX C . 6856 1 70 . 1 1 5 5 KCX CA C 13 57.5 0.3 . 1 . . . . 5 KCX CA . 6856 1 71 . 1 1 5 5 KCX CB C 13 32.9 0.3 . 1 . . . . 5 KCX CB . 6856 1 72 . 1 1 5 5 KCX CG C 13 23.8 0.3 . 1 . . . . 5 KCX CG . 6856 1 73 . 1 1 5 5 KCX CD C 13 33.4 0.3 . 1 . . . . 5 KCX CD . 6856 1 74 . 1 1 5 5 KCX CE C 13 57.34 0.3 . 1 . . . . 5 KCX CE . 6856 1 75 . 1 1 5 5 KCX N N 15 126.6 0.4 . 1 . . . . 5 KCX N . 6856 1 76 . 1 1 5 5 KCX NZ N 15 117.4 0.4 . 1 . . . . 5 KCX NZ . 6856 1 77 . 1 1 6 6 DAL H H 1 8.35 0.03 . 1 . . . . 6 DAL H . 6856 1 78 . 1 1 6 6 DAL HA H 1 4.3 0.03 . 1 . . . . 6 DAL HA . 6856 1 79 . 1 1 6 6 DAL HB H 1 1.44 0.03 . 2 . . . . 6 DAL HB . 6856 1 80 . 1 1 6 6 DAL C C 13 176.4 0.3 . 1 . . . . 6 DAL C . 6856 1 81 . 1 1 6 6 DAL CA C 13 52.4 0.3 . 1 . . . . 6 DAL CA . 6856 1 82 . 1 1 6 6 DAL CB C 13 19.8 0.3 . 1 . . . . 6 DAL CB . 6856 1 83 . 1 1 6 6 DAL N N 15 124.8 0.4 . 1 . . . . 6 DAL N . 6856 1 84 . 1 1 7 7 DAL H H 1 7.93 0.03 . 1 . . . . 7 DAL H . 6856 1 85 . 1 1 7 7 DAL HA H 1 4.30 0.03 . 1 . . . . 7 DAL HA . 6856 1 86 . 1 1 7 7 DAL HB H 1 1.38 0.03 . 2 . . . . 7 DAL HB . 6856 1 87 . 1 1 7 7 DAL CA C 13 52.6 0.3 . 1 . . . . 7 DAL CA . 6856 1 88 . 1 1 7 7 DAL CB C 13 19.4 0.3 . 1 . . . . 7 DAL CB . 6856 1 89 . 1 1 7 7 DAL N N 15 129.7 0.4 . 1 . . . . 7 DAL N . 6856 1 stop_ save_