data_5581 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5581 _Entry.Title ; NMR solution structure of type-B lantibiotics mersacidin in MeOH/H2O mixture ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-11-06 _Entry.Accession_date 2002-11-06 _Entry.Last_release_date 2002-11-06 _Entry.Original_release_date 2002-11-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Shang-Te Hsu . D. . . 5581 2 Eefjan Breukink . . . . 5581 3 Gabriele Bierbaum . . . . 5581 4 Hans-Georg Sahl . . . . 5581 5 Ben 'de Kruijff' . . . . 5581 6 Rob Kaptein . . . . 5581 7 Nico 'van Nuland' . A.J. . . 5581 8 Alexandre Bonvin . M.J.J. . . 5581 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5581 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 82 5581 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' 5581 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5580 'free form lantibiotics mersacidin bound to lipid II in DPC micelles.' 5581 BMRB 5582 'free form lantibiotics mersacidin in DPC micelles.' 5581 PDB 1MQX 'BMRB Entry Tracking System' 5581 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5581 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22566040 _Citation.DOI . _Citation.PubMed_ID 12562773 _Citation.Full_citation . _Citation.Title ; NMR Study of Mersacidin and Lipid II Interaction in Dodecylphosphocholine Micelles: Conformational Changes are a Key to Antimicrobial Activity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _Citation.Journal_issue 15 _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 13110 _Citation.Page_last 13117 _Citation.Year 2003 _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 Shang-Te Hsu . D. . . 5581 1 2 Eefjan Breukink . . . . 5581 1 3 Gabriele Bierbaum . . . . 5581 1 4 Hans-Georg Sahl . . . . 5581 1 5 Ben 'de Kruijff' . . . . 5581 1 6 Rob Kaptein . . . . 5581 1 7 Nico 'van Nuland' . A.J. . . 5581 1 8 Alexandre Bonvin . M.J.J. . . 5581 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Lantibiotics 5581 1 peptidoglycan 5581 1 stop_ save_ save_X-ray_structure _Citation.Sf_category citations _Citation.Sf_framecode X-ray_structure _Citation.Entry_ID 5581 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10818347 _Citation.Full_citation ; Schneider TR, Karcher J, Pohl E, Lubini P, Sheldrick GM. Ab initio structure determination of the lantibiotic mersacidin. Acta Crystallogr D Biol Crystallogr. 2000 Jun;56 (Pt 6):705-13. ; _Citation.Title ; Ab initio structure determination of the lantibiotic mersacidin. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Acta Crystallogr. D Biol. Crystallogr.' _Citation.Journal_name_full 'Acta crystallographica. Section D, Biological crystallography' _Citation.Journal_volume 56 _Citation.Journal_issue 'Pt 6' _Citation.Journal_ASTM . _Citation.Journal_ISSN 0907-4449 _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 705 _Citation.Page_last 713 _Citation.Year 2000 _Citation.Details ; The crystal structure of mersacidin, a potential novel antibiotic against methicillin- and vancomycin-resistant Staphylococcus aureus strains, has been determined by ab initio methods. Despite all crystals being merohedrally twinned, an accurate structural model with an R value of 13.4% has been obtained at atomic resolution. With six molecules in the asymmetric unit and no atom heavier than sulfur, the structure corresponds to a protein of 120 amino acids and is the largest approximately equal-atom unknown structure solved by direct methods. In the crystal, the molecule assumes a compact fold different from that found by NMR in solution. Comparison of the NCS-related molecules reveals regions of variable flexibility. The region highly homologous to the related antibiotic actagardine is very rigid and possibly defines an essential building block of this class of new antibacterial substances. ; 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 'T. R.' Schneider T. R. . . 5581 2 2 J. Karcher J. . . . 5581 2 3 E. Pohl E. . . . 5581 2 4 P. Lubini P. . . . 5581 2 5 'G. M.' Sheldrick G. M. . . 5581 2 stop_ save_ save_NMR_structure _Citation.Sf_category citations _Citation.Sf_framecode NMR_structure _Citation.Entry_ID 5581 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9119018 _Citation.Full_citation ; Prasch T, Naumann T, Markert RL, Sattler M, Schubert W, Schaal S, Bauch M, Kogler H, Griesinger C. Constitution and solution conformation of the antibiotic mersacidin determined by NMR and molecular dynamics. Eur J Biochem. 1997 Mar 1;244(2):501-12. ; _Citation.Title ; Constitution and solution conformation of the antibiotic mersacidin determined by NMR and molecular dynamics. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European journal of biochemistry / FEBS' _Citation.Journal_volume 244 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0014-2956 _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 501 _Citation.Page_last 512 _Citation.Year 1997 _Citation.Details ; The solution structure of the tetracyclic lantibiotic mersacidin in methanol (CD3OH) has been determined by NMR followed by distance bound driven dynamics and subsequent restrained molecular dynamics simulations combined with an iterative relaxation matrix approach and alternatively by a simulated annealing protocol. The molecular dynamics simulations were performed with the AMBER program system and with the INSIGHT program package. The distance bound driven dynamics calculation was conducted using a modified version of the DISGEO II program. The interproton distance restraints were derived from jump symmetrized rotating-frame Overhauser enhancement and exchange (JS-ROESY) spectra, which yield optimum sensitivity for medium-sized molecules like mersacidin. The connectivities via the sulfide bridges were unambiguously confirmed by heteronuclear NMR techniques (heteronuclear single quantum coherence and heteronuclear multiple bond correlation methods). Due to the tetracyclic structure, mersacidin exhibits a rather rigid globular shape, which neither belongs to the duramycin nor to the nisin structure type lantibiotics. The resulting structures for the simulated annealing protocol of restrained and subsequent free molecular dynamics were compared and found to be very similar. ; 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 T. Prasch T. . . . 5581 3 2 T. Naumann T. . . . 5581 3 3 'R. L.' Markert R. L. . . 5581 3 4 M. Sattler M. . . . 5581 3 5 W. Schubert W. . . . 5581 3 6 S. Schaal S. . . . 5581 3 7 M. Bauch M. . . . 5581 3 8 H. Kogler H. . . . 5581 3 9 C. Griesinger C. . . . 5581 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Mersacidin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Mersacidin _Assembly.Entry_ID 5581 _Assembly.ID 1 _Assembly.Name 'Type B lantibiotic mersacidin' _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 'all other bound' _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 5581 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 'lantibiotic Mersacidin' 1 $Mersacidin . . . native . . . . . 5581 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 CYS 1 1 SG . 1 . 1 ABA 2 2 CB . . . . . . . . . . 5581 1 2 covalent single . 1 . 1 CYS 12 12 SG . 1 . 1 ABA 4 4 CB . . . . . . . . . . 5581 1 3 covalent single . 1 . 1 CYS 18 18 SG . 1 . 1 ABA 13 13 CB . . . . . . . . . . 5581 1 4 covalent single . 1 . 1 DHL 20 20 SG . 1 . 1 ABA 15 15 CB . . . . . . . . . . 5581 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 1MQX . . . . . . 5581 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Mersacidin abbreviation 5581 1 'Type B lantibiotic mersacidin' system 5581 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Mersacidin _Entity.Sf_category entity _Entity.Sf_framecode Mersacidin _Entity.Entry_ID 5581 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Type B lantibiotics mersacidin' _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 ; CXFXLPGGGGVCXLXXECIX ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2005-11-24 _Entity.DB_query_revised_last_date 2005-11-22 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . BMRB 5580 . 'Type B lantibiotics mersacidin' . . . . . 100.00 20 100 100 0.54 . . . . 5581 1 . . BMRB 5581 . 'Type B lantibiotics mersacidin' . . . . . 100.00 20 100 100 0.54 . . . . 5581 1 . . BMRB 5582 . 'Type B lantibiotics mersacidin' . . . . . 100.00 20 100 100 0.54 . . . . 5581 1 . . PDB 1MQX . 'A Chain A, Nmr Solution Structure Of Type-BLantibiotics Mersacidin In MeohH2O MIXTURE' . . . . . 100.00 20 100 100 0.54 . . . . 5581 1 . . PDB 1MQY . 'A Chain A, Nmr Solution Structure Of Type-BLantibiotics Mersacidin In Dpc Micelles' . . . . . 100.00 20 100 100 0.54 . . . . 5581 1 . . PDB 1MQZ . 'A Chain A, Nmr Solution Structure Of Type-BLantibiotics Mersacidin Bound To Lipid Ii In DpcMicelles' . . . . . 100.00 20 100 100 0.54 . . . . 5581 1 . . PDB 1QOW . 'A Chain A, Mersacidin From Bacillus' . . . . . 100.00 20 100 100 0.54 . . . . 5581 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Mersacidin abbreviation 5581 1 'Type B lantibiotics mersacidin' common 5581 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 . CYS . 5581 1 2 . ABA . 5581 1 3 . PHE . 5581 1 4 . ABA . 5581 1 5 . LEU . 5581 1 6 . PRO . 5581 1 7 . GLY . 5581 1 8 . GLY . 5581 1 9 . GLY . 5581 1 10 . GLY . 5581 1 11 . VAL . 5581 1 12 . CYS . 5581 1 13 . ABA . 5581 1 14 . LEU . 5581 1 15 . ABA . 5581 1 16 . DHA . 5581 1 17 . GLU . 5581 1 18 . CYS . 5581 1 19 . ILE . 5581 1 20 . DHL . 5581 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 . CYS 1 1 5581 1 . ABA 2 2 5581 1 . PHE 3 3 5581 1 . ABA 4 4 5581 1 . LEU 5 5 5581 1 . PRO 6 6 5581 1 . GLY 7 7 5581 1 . GLY 8 8 5581 1 . GLY 9 9 5581 1 . GLY 10 10 5581 1 . VAL 11 11 5581 1 . CYS 12 12 5581 1 . ABA 13 13 5581 1 . LEU 14 14 5581 1 . ABA 15 15 5581 1 . DHA 16 16 5581 1 . GLU 17 17 5581 1 . CYS 18 18 5581 1 . ILE 19 19 5581 1 . DHL 20 20 5581 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 5581 _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 $Mersacidin . 1409 organism . 'Bacillus Bacillus sp.' 'Bacillus sp.' . . Eubacteria . Bacillus 'Bacillus sp.' 'HIL Y-85,54728' . . . . . . . . . . . . 5581 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 5581 _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 $Mersacidin . 'purified from the natural source' . . . . . . . . . . . . . . . . 5581 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 5581 _Chem_comp.ID ABA _Chem_comp.Provenance . _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ABA _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 AA3 _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ABA _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 ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CWC _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 Jul 25 12:48:05 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 CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 5581 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5581 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 5581 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.341 5581 ABA InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 5581 ABA O=C(O)C(N)CC SMILES ACDLabs 10.04 5581 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 5581 ABA 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-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 5581 ABA '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5581 ABA 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 . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 5581 ABA CA . CA . . C . . S 0 . . . . no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 5581 ABA C . C . . C . . N 0 . . . . no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 5581 ABA O . O . . O . . N 0 . . . . no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 5581 ABA CB . CB . . C . . N 0 . . . . no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 5581 ABA CG . CG . . C . . N 0 . . . . no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 5581 ABA OXT . OXT . . O . . N 0 . . . . no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 5581 ABA H . H . . H . . N 0 . . . . no no . . . . 8.270 . 34.956 . 19.614 . -0.517 1.922 -0.535 8 . 5581 ABA HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 8.415 . 35.691 . 18.163 . -1.586 1.699 0.720 9 . 5581 ABA HA . HA . . H . . N 0 . . . . no no . . . . 9.884 . 36.424 . 20.105 . -0.445 -0.263 1.443 10 . 5581 ABA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.408 . 34.079 . 18.857 . -1.122 -0.213 -1.531 11 . 5581 ABA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 11.934 . 35.175 . 20.233 . -0.887 -1.695 -0.574 12 . 5581 ABA HG1 . HG1 . . H . . N 0 . . . . no no . . . . 10.378 . 32.700 . 20.287 . -2.729 -1.010 0.938 13 . 5581 ABA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.209 . 33.588 . 21.609 . -2.964 0.472 -0.020 14 . 5581 ABA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 9.548 . 34.061 . 21.114 . -3.292 -1.119 -0.747 15 . 5581 ABA HXT . HXT . . H . . N 0 . . . . no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 5581 ABA 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 . 5581 ABA 2 . SING N H no N 2 . 5581 ABA 3 . SING N HN2 no N 3 . 5581 ABA 4 . SING CA C no N 4 . 5581 ABA 5 . SING CA CB no N 5 . 5581 ABA 6 . SING CA HA no N 6 . 5581 ABA 7 . DOUB C O no N 7 . 5581 ABA 8 . SING C OXT no N 8 . 5581 ABA 9 . SING CB CG no N 9 . 5581 ABA 10 . SING CB HB3 no N 10 . 5581 ABA 11 . SING CB HB2 no N 11 . 5581 ABA 12 . SING CG HG1 no N 12 . 5581 ABA 13 . SING CG HG3 no N 13 . 5581 ABA 14 . SING CG HG2 no N 14 . 5581 ABA 15 . SING OXT HXT no N 15 . 5581 ABA stop_ save_ save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 5581 _Chem_comp.ID DHA _Chem_comp.Provenance . _Chem_comp.Name '2-AMINO-ACRYLIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DHA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-11-22 _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 DHA _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 SER _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 2,3-DIDEHYDROALANINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H5 N O2' _Chem_comp.Formula_weight 87.077 _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 1QOW _Chem_comp.Processing_site PDBE _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 Jul 25 12:49:16 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 SMILES 'OpenEye OEToolkits' 1.5.0 5581 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5581 DHA InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) InChI InChI 1.03 5581 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 5581 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 5581 DHA O=C(O)C(=C)\N SMILES ACDLabs 10.04 5581 DHA UQBOJOOOTLPNST-UHFFFAOYSA-N InChIKey InChI 1.03 5581 DHA 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-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 5581 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5581 DHA 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 . . . . 7.504 . 23.198 . 10.351 . 1.445 1.171 0.000 1 . 5581 DHA CA . CA . . C . . N 0 . . . . no no . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 2 . 5581 DHA CB . CB . . C . . N 0 . . . . no no . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 3 . 5581 DHA C . C . . C . . N 0 . . . . no no . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 4 . 5581 DHA O . O . . O . . N 0 . . . . no no . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 5 . 5581 DHA OXT . OXT . . O . . N 0 . . . . no yes . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 6 . 5581 DHA H . H . . H . . N 0 . . . . no no . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 7 . 5581 DHA H2 . H2 . . H . . N 0 . . . . no yes . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 8 . 5581 DHA HB1 . HB1 . . H . . N 0 . . . . no no . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 9 . 5581 DHA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 10 . 5581 DHA HXT . HXT . . H . . N 0 . . . . no yes . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 11 . 5581 DHA 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 . 5581 DHA 2 . SING N H no N 2 . 5581 DHA 3 . SING N H2 no N 3 . 5581 DHA 4 . DOUB CA CB no N 4 . 5581 DHA 5 . SING CA C no N 5 . 5581 DHA 6 . SING CB HB1 no N 6 . 5581 DHA 7 . SING CB HB2 no N 7 . 5581 DHA 8 . DOUB C O no N 8 . 5581 DHA 9 . SING C OXT no N 9 . 5581 DHA 10 . SING OXT HXT no N 10 . 5581 DHA stop_ save_ save_chem_comp_DHL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHL _Chem_comp.Entry_ID 5581 _Chem_comp.ID DHL _Chem_comp.Provenance PDB _Chem_comp.Name 2-AMINO-ETHANETHIOL _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code DHL _Chem_comp.PDB_code DHL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces SEA _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code DHL _Chem_comp.Number_atoms_all 11 _Chem_comp.Number_atoms_nh 4 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2 _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 2,3-DESHYDROLANTHIONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H7 N S' _Chem_comp.Formula_weight 77.149 _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 1QOW _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CS)N SMILES 'OpenEye OEToolkits' 1.5.0 5581 DHL C(CS)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5581 DHL InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2 InChI InChI 1.03 5581 DHL NCCS SMILES CACTVS 3.341 5581 DHL NCCS SMILES_CANONICAL CACTVS 3.341 5581 DHL SCCN SMILES ACDLabs 10.04 5581 DHL UFULAYFCSOUIOV-UHFFFAOYSA-N InChIKey InChI 1.03 5581 DHL 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-aminoethanethiol 'SYSTEMATIC NAME' ACDLabs 10.04 5581 DHL 2-aminoethanethiol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5581 DHL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 13.120 . 17.000 . -13.635 . -0.113 -0.043 2.415 1 . 5581 DHL CA CA CA CA . C . . N 0 . . . 1 no no . . . . 14.216 . 17.328 . -14.462 . 0.490 -0.001 1.076 2 . 5581 DHL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.612 . 18.544 . -14.729 . -0.612 -0.039 0.017 3 . 5581 DHL SG SG SG SG . S . . N 0 . . . 1 no no . . . . 13.898 . 19.973 . -14.130 . 0.132 0.012 -1.635 4 . 5581 DHL HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 12.810 . 16.050 . -13.426 . -0.627 0.817 2.528 5 . 5581 DHL HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 12.311 . 17.498 . -14.006 . 0.647 -0.016 3.077 6 . 5581 DHL HA2 HA2 HA2 2HA . H . . N 0 . . . 1 no no . . . . 15.100 . 16.783 . -14.055 . 1.067 0.917 0.967 7 . 5581 DHL HA3 HA3 HA3 3HA . H . . N 0 . . . 1 no no . . . . 14.042 . 16.823 . -15.441 . 1.148 -0.860 0.947 8 . 5581 DHL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 15.693 . 18.592 . -14.460 . -1.189 -0.958 0.127 9 . 5581 DHL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 14.625 . 18.637 . -15.840 . -1.270 0.820 0.147 10 . 5581 DHL HS HS HS HS . H . . N 0 . . . 1 no no . . . . 14.186 . 20.857 . -14.324 . -0.977 -0.029 -2.393 11 . 5581 DHL 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 . 5581 DHL 2 . SING N HN1 no N 2 . 5581 DHL 3 . SING N HN2 no N 3 . 5581 DHL 4 . SING CA CB no N 4 . 5581 DHL 5 . SING CA HA2 no N 5 . 5581 DHL 6 . SING CA HA3 no N 6 . 5581 DHL 7 . SING CB SG no N 7 . 5581 DHL 8 . SING CB HB2 no N 8 . 5581 DHL 9 . SING CB HB3 no N 9 . 5581 DHL 10 . SING SG HS no N 10 . 5581 DHL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5581 _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 'Type B lantibiotics mersacidin' . . . 1 $Mersacidin . . 2 . . mM . . . . 5581 1 2 MeOH [U-2H] . . . . . . 37 . . % . . . . 5581 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 5581 _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 6.0 0.2 n/a 5581 1 pressure 1 . atm 5581 1 temperature 293 0.5 K 5581 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5581 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5581 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5581 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5581 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5581 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5581 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 5581 _Software.ID 4 _Software.Name ARIA _Software.Version 1.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5581 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 5581 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5581 _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 . 750 . . . 5581 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 5581 _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 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5581 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5581 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5581 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 5581 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5581 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 5581 _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 ; Two distinct conformations were obtained for the glycine-rich ring (residues 5-11) and models 1-9 and models 10-17 belong to those clusters, respectively. ; _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 $sample_1 . 5581 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 CYS HB3 H 1 2.599 0.025 . 2 . . . . . . . . 5581 1 2 . 1 1 1 1 CYS HB2 H 1 3.056 0.025 . 2 . . . . . . . . 5581 1 3 . 1 1 2 2 ABA H H 1 8.005 0.025 . 1 . . . . . . . . 5581 1 4 . 1 1 2 2 ABA HA H 1 4.160 0.025 . 1 . . . . . . . . 5581 1 5 . 1 1 2 2 ABA HB H 1 3.433 0.025 . 1 . . . . . . . . 5581 1 6 . 1 1 2 2 ABA HG1 H 1 1.480 0.025 . 1 . . . . . . . . 5581 1 7 . 1 1 3 3 PHE H H 1 8.575 0.025 . 1 . . . . . . . . 5581 1 8 . 1 1 3 3 PHE HA H 1 5.002 0.025 . 1 . . . . . . . . 5581 1 9 . 1 1 3 3 PHE HB3 H 1 2.967 0.025 . 2 . . . . . . . . 5581 1 10 . 1 1 3 3 PHE HB2 H 1 3.150 0.025 . 2 . . . . . . . . 5581 1 11 . 1 1 3 3 PHE HD1 H 1 7.255 0.025 . 1 . . . . . . . . 5581 1 12 . 1 1 3 3 PHE HE1 H 1 7.303 0.025 . 1 . . . . . . . . 5581 1 13 . 1 1 3 3 PHE HE2 H 1 7.303 0.025 . 1 . . . . . . . . 5581 1 14 . 1 1 3 3 PHE HD2 H 1 7.255 0.025 . 1 . . . . . . . . 5581 1 15 . 1 1 4 4 ABA H H 1 8.205 0.025 . 1 . . . . . . . . 5581 1 16 . 1 1 4 4 ABA HA H 1 4.981 0.025 . 1 . . . . . . . . 5581 1 17 . 1 1 4 4 ABA HB H 1 3.425 0.025 . 1 . . . . . . . . 5581 1 18 . 1 1 4 4 ABA HG1 H 1 0.557 0.025 . 1 . . . . . . . . 5581 1 19 . 1 1 5 5 LEU H H 1 8.209 0.025 . 1 . . . . . . . . 5581 1 20 . 1 1 5 5 LEU HA H 1 4.605 0.025 . 1 . . . . . . . . 5581 1 21 . 1 1 5 5 LEU HB3 H 1 1.995 0.025 . 1 . . . . . . . . 5581 1 22 . 1 1 5 5 LEU HB2 H 1 1.995 0.025 . 1 . . . . . . . . 5581 1 23 . 1 1 6 6 PRO HA H 1 4.348 0.025 . 1 . . . . . . . . 5581 1 24 . 1 1 6 6 PRO HB3 H 1 2.164 0.025 . 1 . . . . . . . . 5581 1 25 . 1 1 6 6 PRO HB2 H 1 2.164 0.025 . 1 . . . . . . . . 5581 1 26 . 1 1 6 6 PRO HG3 H 1 1.788 0.025 . 2 . . . . . . . . 5581 1 27 . 1 1 6 6 PRO HG2 H 1 1.911 0.025 . 2 . . . . . . . . 5581 1 28 . 1 1 6 6 PRO HD3 H 1 3.661 0.025 . 1 . . . . . . . . 5581 1 29 . 1 1 6 6 PRO HD2 H 1 3.661 0.025 . 1 . . . . . . . . 5581 1 30 . 1 1 7 7 GLY H H 1 8.847 0.025 . 1 . . . . . . . . 5581 1 31 . 1 1 7 7 GLY HA3 H 1 3.940 0.025 . 2 . . . . . . . . 5581 1 32 . 1 1 7 7 GLY HA2 H 1 3.990 0.025 . 2 . . . . . . . . 5581 1 33 . 1 1 8 8 GLY H H 1 8.738 0.025 . 1 . . . . . . . . 5581 1 34 . 1 1 8 8 GLY HA3 H 1 3.857 0.025 . 2 . . . . . . . . 5581 1 35 . 1 1 8 8 GLY HA2 H 1 3.983 0.025 . 2 . . . . . . . . 5581 1 36 . 1 1 9 9 GLY H H 1 8.280 0.025 . 1 . . . . . . . . 5581 1 37 . 1 1 9 9 GLY HA3 H 1 3.861 0.025 . 2 . . . . . . . . 5581 1 38 . 1 1 9 9 GLY HA2 H 1 4.091 0.025 . 2 . . . . . . . . 5581 1 39 . 1 1 10 10 GLY H H 1 8.037 0.025 . 1 . . . . . . . . 5581 1 40 . 1 1 10 10 GLY HA3 H 1 3.999 0.025 . 1 . . . . . . . . 5581 1 41 . 1 1 10 10 GLY HA2 H 1 3.999 0.025 . 1 . . . . . . . . 5581 1 42 . 1 1 11 11 VAL H H 1 8.390 0.025 . 1 . . . . . . . . 5581 1 43 . 1 1 11 11 VAL HA H 1 4.129 0.025 . 1 . . . . . . . . 5581 1 44 . 1 1 11 11 VAL HB H 1 2.031 0.025 . 1 . . . . . . . . 5581 1 45 . 1 1 11 11 VAL HG21 H 1 0.898 0.025 . 2 . . . . . . . . 5581 1 46 . 1 1 11 11 VAL HG22 H 1 0.898 0.025 . 2 . . . . . . . . 5581 1 47 . 1 1 11 11 VAL HG23 H 1 0.898 0.025 . 2 . . . . . . . . 5581 1 48 . 1 1 11 11 VAL HG11 H 1 0.921 0.025 . 2 . . . . . . . . 5581 1 49 . 1 1 11 11 VAL HG12 H 1 0.921 0.025 . 2 . . . . . . . . 5581 1 50 . 1 1 11 11 VAL HG13 H 1 0.921 0.025 . 2 . . . . . . . . 5581 1 51 . 1 1 12 12 CYS H H 1 8.771 0.025 . 1 . . . . . . . . 5581 1 52 . 1 1 12 12 CYS HA H 1 4.188 0.025 . 1 . . . . . . . . 5581 1 53 . 1 1 12 12 CYS HB3 H 1 2.794 0.025 . 2 . . . . . . . . 5581 1 54 . 1 1 12 12 CYS HB2 H 1 2.870 0.025 . 2 . . . . . . . . 5581 1 55 . 1 1 13 13 ABA H H 1 8.467 0.025 . 1 . . . . . . . . 5581 1 56 . 1 1 13 13 ABA HA H 1 4.720 0.025 . 1 . . . . . . . . 5581 1 57 . 1 1 13 13 ABA HB H 1 3.904 0.025 . 1 . . . . . . . . 5581 1 58 . 1 1 13 13 ABA HG1 H 1 1.331 0.025 . 1 . . . . . . . . 5581 1 59 . 1 1 14 14 LEU H H 1 8.091 0.025 . 1 . . . . . . . . 5581 1 60 . 1 1 14 14 LEU HA H 1 4.970 0.025 . 1 . . . . . . . . 5581 1 61 . 1 1 14 14 LEU HB3 H 1 1.471 0.025 . 2 . . . . . . . . 5581 1 62 . 1 1 14 14 LEU HB2 H 1 1.716 0.025 . 2 . . . . . . . . 5581 1 63 . 1 1 15 15 ABA H H 1 8.653 0.025 . 1 . . . . . . . . 5581 1 64 . 1 1 15 15 ABA HA H 1 4.931 0.025 . 1 . . . . . . . . 5581 1 65 . 1 1 15 15 ABA HB H 1 3.254 0.025 . 1 . . . . . . . . 5581 1 66 . 1 1 15 15 ABA HG1 H 1 1.381 0.025 . 1 . . . . . . . . 5581 1 67 . 1 1 16 16 DHA HB2 H 1 5.641 0.025 . 2 . . . . . . . . 5581 1 68 . 1 1 16 16 DHA HB3 H 1 5.306 0.025 . 2 . . . . . . . . 5581 1 69 . 1 1 17 17 GLU H H 1 8.824 0.025 . 1 . . . . . . . . 5581 1 70 . 1 1 17 17 GLU HA H 1 4.245 0.025 . 1 . . . . . . . . 5581 1 71 . 1 1 17 17 GLU HB3 H 1 1.963 0.025 . 2 . . . . . . . . 5581 1 72 . 1 1 17 17 GLU HB2 H 1 2.315 0.025 . 2 . . . . . . . . 5581 1 73 . 1 1 17 17 GLU HG3 H 1 2.227 0.025 . 1 . . . . . . . . 5581 1 74 . 1 1 17 17 GLU HG2 H 1 2.227 0.025 . 1 . . . . . . . . 5581 1 75 . 1 1 18 18 CYS H H 1 8.334 0.025 . 1 . . . . . . . . 5581 1 76 . 1 1 18 18 CYS HA H 1 4.792 0.025 . 1 . . . . . . . . 5581 1 77 . 1 1 18 18 CYS HB3 H 1 2.992 0.025 . 2 . . . . . . . . 5581 1 78 . 1 1 18 18 CYS HB2 H 1 3.201 0.025 . 2 . . . . . . . . 5581 1 79 . 1 1 19 19 ILE H H 1 8.037 0.025 . 1 . . . . . . . . 5581 1 80 . 1 1 19 19 ILE HA H 1 3.911 0.025 . 1 . . . . . . . . 5581 1 81 . 1 1 19 19 ILE HB H 1 2.112 0.025 . 1 . . . . . . . . 5581 1 82 . 1 1 19 19 ILE HD11 H 1 0.903 0.025 . 1 . . . . . . . . 5581 1 83 . 1 1 19 19 ILE HD12 H 1 0.903 0.025 . 1 . . . . . . . . 5581 1 84 . 1 1 19 19 ILE HD13 H 1 0.903 0.025 . 1 . . . . . . . . 5581 1 85 . 1 1 19 19 ILE HG21 H 1 0.904 0.025 . 1 . . . . . . . . 5581 1 86 . 1 1 19 19 ILE HG22 H 1 0.904 0.025 . 1 . . . . . . . . 5581 1 87 . 1 1 19 19 ILE HG23 H 1 0.904 0.025 . 1 . . . . . . . . 5581 1 88 . 1 1 20 20 DHL H H 1 8.288 0.025 . 1 . . . . . . . . 5581 1 89 . 1 1 20 20 DHL HA H 1 6.802 0.025 . 1 . . . . . . . . 5581 1 90 . 1 1 20 20 DHL HB2 H 1 5.516 0.025 . 1 . . . . . . . . 5581 1 stop_ save_