data_7342 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7342 _Entry.Title ; SOLUTION STRUCTURE OF THE ZN COMPLEX OF HIV-2 NCP(23-49) PEPTIDE, ENCOMPASSING PROTEIN CCHC-LINKER, DISTAL CCHC ZN-BINDING MOTIF AND C-TERMINAL TAIL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-12-01 _Entry.Accession_date 2006-12-05 _Entry.Last_release_date 2011-05-26 _Entry.Original_release_date 2011-05-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 P. Amodeo P. . . 7342 2 M. 'Castiglione Morelli' M. A. . 7342 3 A. Ostuni A. . . 7342 4 P. Cristinziano P. . . 7342 5 A. Bavoso A. . . 7342 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CORE PROTEIN' . 7342 LENTIVIRUS . 7342 'NUCLEOCAPSID PROTEIN' . 7342 POLYPROTEIN . 7342 'RETROVIRUS ZINC FINGER-LIKE DOMAINS' . 7342 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7342 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 184 7342 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 . . 2011-05-26 2006-12-01 original author . 7342 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2IWJ 'BMRB Entry Tracking System' 7342 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 7342 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural Features of the C-Terminal Zinc Finger Domain of the HIV-2 Nc Protein (Residues 23-49).' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. Amodeo P. . . 7342 1 2 M. 'Castiglione Morelli' M. A. . 7342 1 3 A. Ostuni A. . . 7342 1 4 P. Cristinziano P. . . 7342 1 5 A. Bavoso A. . . 7342 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7342 _Assembly.ID 1 _Assembly.Name NUCLEOCAPSID_PROTEIN _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'NUCLEOCAPSID PROTEIN' 1 $NUCLEOCAPSID_PROTEIN A . yes native no no . . . 7342 1 2 'ZINC ION' 2 $ZN B . no native no no . . . 7342 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 coordination single . 1 . 1 CYS 8 8 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 7342 1 2 coordination single . 1 . 1 CYS 11 11 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 7342 1 3 coordination single . 1 . 1 HIS 16 16 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 7342 1 4 coordination single . 1 . 1 CYS 21 21 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 7342 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NUCLEOCAPSID_PROTEIN _Entity.Sf_category entity _Entity.Sf_framecode NUCLEOCAPSID_PROTEIN _Entity.Entry_ID 7342 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NUCLEOCAPSID_PROTEIN _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RAPRRQGCWKCGKTGHVMAK CPERQAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'RESIDUES 23-49 OF NCP' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; FRAGMENT 23-49 OF NCP CORRESPONDS TO 405-431 OF THE WHOLE HIV-2 GAG PROTEIN CONTAINS ONE ZN ION IN A CCHC ZN-BINDING DOMAINS. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1 no BMRB 15196 . Gag-Pol_polyprotein_(Pr160Gag-Pol) . . . . . 100.00 27 100.00 100.00 8.62e-10 . . . . 7342 1 2 no BMRB 15364 . Gag_polyprotein_(Pr55Gag) . . . . . 100.00 49 100.00 100.00 1.48e-09 . . . . 7342 1 3 no BMRB 7384 . Gag_polyprotein_(Pr55Gag) . . . . . 100.00 49 100.00 100.00 1.48e-09 . . . . 7342 1 4 no PDB 2E1X . "Nmr Structure Of The Hiv-2 Nucleocapsid Protein" . . . . . 100.00 27 100.00 100.00 8.62e-10 . . . . 7342 1 5 no PDB 2EC7 . "Solution Structure Of Human Immunodificiency Virus Type-2 Nucleocapsid Protein" . . . . . 100.00 49 100.00 100.00 1.48e-09 . . . . 7342 1 6 no PDB 2IWJ . "Solution Structure Of The Zn Complex Of Hiv-2 Ncp(23-49) Peptide, Encompassing Protein Cchc-Linker, Distal Cchc Zn- Binding Mot" . . . . . 100.00 27 100.00 100.00 8.62e-10 . . . . 7342 1 7 no EMBL CAA32483 . "unnamed protein product [Simian immunodeficiency virus]" . . . . . 100.00 507 100.00 100.00 2.22e-09 . . . . 7342 1 8 no GB AAA43932 . "gag protein [Human immunodeficiency virus 2]" . . . . . 100.00 522 100.00 100.00 2.59e-09 . . . . 7342 1 9 no GB AAB41427 . "gag, partial [Simian immunodeficiency virus]" . . . . . 100.00 149 100.00 100.00 8.13e-10 . . . . 7342 1 10 no GB AAC68655 . "Gag [Simian immunodeficiency virus]" . . . . . 100.00 507 100.00 100.00 2.33e-09 . . . . 7342 1 11 no GB AAL18230 . "gag polyprotein [Simian immunodeficiency virus]" . . . . . 51.85 389 100.00 100.00 3.76e+00 . . . . 7342 1 12 no GB ADI24350 . "gag protein [Simian immunodeficiency virus]" . . . . . 100.00 507 100.00 100.00 2.40e-09 . . . . 7342 1 13 no PRF 1509334A . "gag gene" . . . . . 100.00 507 100.00 100.00 2.22e-09 . . . . 7342 1 14 no SP P12496 . "RecName: Full=Gag polyprotein; AltName: Full=Pr55Gag; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: RecName: " . . . . . 100.00 507 100.00 100.00 2.22e-09 . . . . 7342 1 15 no SP P12502 . "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " . . . . . 100.00 1449 100.00 100.00 1.92e-09 . . . . 7342 1 16 no SP P18041 . "RecName: Full=Gag polyprotein; AltName: Full=Pr55Gag; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: RecName: " . . . . . 100.00 522 100.00 100.00 2.59e-09 . . . . 7342 1 17 no SP P18042 . "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " . . . . . 100.00 1464 100.00 100.00 1.73e-09 . . . . 7342 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 23 ARG . 7342 1 2 24 ALA . 7342 1 3 25 PRO . 7342 1 4 26 ARG . 7342 1 5 27 ARG . 7342 1 6 28 GLN . 7342 1 7 29 GLY . 7342 1 8 30 CYS . 7342 1 9 31 TRP . 7342 1 10 32 LYS . 7342 1 11 33 CYS . 7342 1 12 34 GLY . 7342 1 13 35 LYS . 7342 1 14 36 THR . 7342 1 15 37 GLY . 7342 1 16 38 HIS . 7342 1 17 39 VAL . 7342 1 18 40 MET . 7342 1 19 41 ALA . 7342 1 20 42 LYS . 7342 1 21 43 CYS . 7342 1 22 44 PRO . 7342 1 23 45 GLU . 7342 1 24 46 ARG . 7342 1 25 47 GLN . 7342 1 26 48 ALA . 7342 1 27 49 GLY . 7342 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 . ARG 1 1 7342 1 . ALA 2 2 7342 1 . PRO 3 3 7342 1 . ARG 4 4 7342 1 . ARG 5 5 7342 1 . GLN 6 6 7342 1 . GLY 7 7 7342 1 . CYS 8 8 7342 1 . TRP 9 9 7342 1 . LYS 10 10 7342 1 . CYS 11 11 7342 1 . GLY 12 12 7342 1 . LYS 13 13 7342 1 . THR 14 14 7342 1 . GLY 15 15 7342 1 . HIS 16 16 7342 1 . VAL 17 17 7342 1 . MET 18 18 7342 1 . ALA 19 19 7342 1 . LYS 20 20 7342 1 . CYS 21 21 7342 1 . PRO 22 22 7342 1 . GLU 23 23 7342 1 . ARG 24 24 7342 1 . GLN 25 25 7342 1 . ALA 26 26 7342 1 . GLY 27 27 7342 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 7342 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 7342 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7342 _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 $NUCLEOCAPSID_PROTEIN . 11709 organism . HIV-2 HIV-2 . . Viruses . Lentivirus HIV-2 . . . . . . . . . . . . . . . . . . . . . 7342 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 7342 _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 $NUCLEOCAPSID_PROTEIN . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7342 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 7342 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _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 ZN _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 7 14:15:35 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 7342 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 7342 ZN [Zn++] SMILES CACTVS 3.341 7342 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 7342 ZN [Zn+2] SMILES ACDLabs 10.04 7342 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 7342 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7342 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 7342 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7342 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 7342 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 7342 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '80% WATER/20% D2O' _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 NCp8 'natural abundance' . . 1 $NUCLEOCAPSID_PROTEIN . . 2.6 . . mM . . . . 7342 1 2 H2O 'natural abundance' . . . . . . 80 . . % . . . . 7342 1 3 D2O 'natural abundance' . . . . . . 20 . . % . . . . 7342 1 4 TCEP.HCl 'natural abundance' . . . . . . 11.5 . . mM . . . . 7342 1 5 'zinc chloride' 'natural abundance' . . . . . . 3.1 . . mM . . . . 7342 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 7342 _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 'ionic strength' 130 . mM 7342 1 pH 7.0 . pH 7342 1 pressure 1.0 . atm 7342 1 temperature 298.0 . K 7342 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 7342 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON,SEIBEL,SINGH,WEINER,KOLLMAN' . . 7342 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7342 1 'structure solution' 7342 1 stop_ save_ save_MolMol _Software.Sf_category software _Software.Sf_framecode MolMol _Software.Entry_ID 7342 _Software.ID 2 _Software.Name Molmol _Software.Version 2K.2 _Software.Details Koradi loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7342 2 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 7342 _Software.ID 3 _Software.Name VNMR _Software.Version 6.1C _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7342 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 7342 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model UNITYINOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_500 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 500 _NMR_spectrometer_list.Entry_ID 7342 _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 spectrometer_1 VARIAN UNITYINOVA . 500 . . . 7342 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 7342 _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' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7342 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7342 1 3 '2D TOCSY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7342 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 7342 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 7342 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_ch_A _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_ch_A _Assigned_chem_shift_list.Entry_ID 7342 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' 1 $sample . 7342 1 2 '2D DQF-COSY' 1 $sample . 7342 1 3 '2D TOCSY' 1 $sample . 7342 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 ARG HA H 1 4.03 0.02 . 1 . . . . 23 ARG HA . 7342 1 2 . 1 1 1 1 ARG HB2 H 1 1.90 0.02 . 2 . . . . 23 ARG HB2 . 7342 1 3 . 1 1 1 1 ARG HB3 H 1 1.82 0.02 . 2 . . . . 23 ARG HB3 . 7342 1 4 . 1 1 1 1 ARG HD2 H 1 3.20 0.02 . 1 . . . . 23 ARG HD2 . 7342 1 5 . 1 1 1 1 ARG HD3 H 1 3.20 0.02 . 1 . . . . 23 ARG HD3 . 7342 1 6 . 1 1 1 1 ARG HG2 H 1 1.64 0.02 . 1 . . . . 23 ARG HG2 . 7342 1 7 . 1 1 1 1 ARG HG3 H 1 1.64 0.02 . 1 . . . . 23 ARG HG3 . 7342 1 8 . 1 1 1 1 ARG HH11 H 1 7.25 0.02 . 1 . . . . 23 ARG HH11 . 7342 1 9 . 1 1 1 1 ARG HH12 H 1 7.25 0.02 . 1 . . . . 23 ARG HH12 . 7342 1 10 . 1 1 2 2 ALA H H 1 8.79 0.02 . 1 . . . . 24 ALA H . 7342 1 11 . 1 1 2 2 ALA HA H 1 4.64 0.02 . 1 . . . . 24 ALA HA . 7342 1 12 . 1 1 2 2 ALA HB1 H 1 1.38 0.02 . 1 . . . . 24 ALA HB . 7342 1 13 . 1 1 2 2 ALA HB2 H 1 1.38 0.02 . 1 . . . . 24 ALA HB . 7342 1 14 . 1 1 2 2 ALA HB3 H 1 1.38 0.02 . 1 . . . . 24 ALA HB . 7342 1 15 . 1 1 3 3 PRO HA H 1 4.43 0.02 . 1 . . . . 25 PRO HA . 7342 1 16 . 1 1 3 3 PRO HB2 H 1 2.09 0.02 . 2 . . . . 25 PRO HB2 . 7342 1 17 . 1 1 3 3 PRO HB3 H 1 1.92 0.02 . 2 . . . . 25 PRO HB3 . 7342 1 18 . 1 1 3 3 PRO HD2 H 1 3.80 0.02 . 2 . . . . 25 PRO HD2 . 7342 1 19 . 1 1 3 3 PRO HD3 H 1 3.60 0.02 . 2 . . . . 25 PRO HD3 . 7342 1 20 . 1 1 3 3 PRO HG2 H 1 2.30 0.02 . 1 . . . . 25 PRO HG2 . 7342 1 21 . 1 1 3 3 PRO HG3 H 1 2.30 0.02 . 1 . . . . 25 PRO HG3 . 7342 1 22 . 1 1 4 4 ARG H H 1 8.44 0.02 . 1 . . . . 26 ARG HN . 7342 1 23 . 1 1 4 4 ARG HA H 1 4.53 0.02 . 1 . . . . 26 ARG HA . 7342 1 24 . 1 1 4 4 ARG HB2 H 1 1.79 0.02 . 2 . . . . 26 ARG HB2 . 7342 1 25 . 1 1 4 4 ARG HB3 H 1 1.63 0.02 . 2 . . . . 26 ARG HB3 . 7342 1 26 . 1 1 4 4 ARG HD2 H 1 3.19 0.02 . 1 . . . . 26 ARG HD2 . 7342 1 27 . 1 1 4 4 ARG HD3 H 1 3.19 0.02 . 1 . . . . 26 ARG HD3 . 7342 1 28 . 1 1 4 4 ARG HG2 H 1 1.42 0.02 . 1 . . . . 26 ARG HG2 . 7342 1 29 . 1 1 4 4 ARG HG3 H 1 1.42 0.02 . 1 . . . . 26 ARG HG3 . 7342 1 30 . 1 1 4 4 ARG HH11 H 1 7.09 0.02 . 1 . . . . 26 ARG HH11 . 7342 1 31 . 1 1 4 4 ARG HH12 H 1 7.09 0.02 . 1 . . . . 26 ARG HH12 . 7342 1 32 . 1 1 5 5 ARG H H 1 8.40 0.02 . 1 . . . . 27 ARG HN . 7342 1 33 . 1 1 5 5 ARG HA H 1 4.29 0.02 . 1 . . . . 27 ARG HA . 7342 1 34 . 1 1 5 5 ARG HB2 H 1 1.78 0.02 . 2 . . . . 27 ARG HB2 . 7342 1 35 . 1 1 5 5 ARG HB3 H 1 1.64 0.02 . 2 . . . . 27 ARG HB3 . 7342 1 36 . 1 1 5 5 ARG HD2 H 1 3.15 0.02 . 1 . . . . 27 ARG HD2 . 7342 1 37 . 1 1 5 5 ARG HD3 H 1 3.15 0.02 . 1 . . . . 27 ARG HD3 . 7342 1 38 . 1 1 5 5 ARG HG2 H 1 1.42 0.02 . 1 . . . . 27 ARG HG2 . 7342 1 39 . 1 1 5 5 ARG HG3 H 1 1.42 0.02 . 1 . . . . 27 ARG HG3 . 7342 1 40 . 1 1 5 5 ARG HH11 H 1 7.16 0.02 . 1 . . . . 27 ARG HH11 . 7342 1 41 . 1 1 5 5 ARG HH12 H 1 7.16 0.02 . 1 . . . . 27 ARG HH12 . 7342 1 42 . 1 1 6 6 GLN H H 1 8.47 0.02 . 1 . . . . 28 GLN H . 7342 1 43 . 1 1 6 6 GLN HA H 1 4.36 0.02 . 1 . . . . 28 GLN HA . 7342 1 44 . 1 1 6 6 GLN HB2 H 1 2.08 0.02 . 2 . . . . 28 GLN HB2 . 7342 1 45 . 1 1 6 6 GLN HB3 H 1 1.96 0.02 . 2 . . . . 28 GLN HB3 . 7342 1 46 . 1 1 6 6 GLN HG2 H 1 2.36 0.02 . 1 . . . . 28 GLN HG2 . 7342 1 47 . 1 1 6 6 GLN HG3 H 1 2.36 0.02 . 1 . . . . 28 GLN HG3 . 7342 1 48 . 1 1 7 7 GLY H H 1 8.26 0.02 . 1 . . . . 29 GLY HN . 7342 1 49 . 1 1 7 7 GLY HA2 H 1 3.85 0.02 . 2 . . . . 29 GLY HA2 . 7342 1 50 . 1 1 7 7 GLY HA3 H 1 3.55 0.02 . 2 . . . . 29 GLY HA3 . 7342 1 51 . 1 1 8 8 CYS H H 1 8.25 0.02 . 1 . . . . 30 CYS HN . 7342 1 52 . 1 1 8 8 CYS HA H 1 4.12 0.02 . 1 . . . . 30 CYS HA . 7342 1 53 . 1 1 8 8 CYS HB2 H 1 2.95 0.02 . 2 . . . . 30 CYS HB2 . 7342 1 54 . 1 1 8 8 CYS HB3 H 1 2.20 0.02 . 2 . . . . 30 CYS HB3 . 7342 1 55 . 1 1 9 9 TRP H H 1 8.55 0.02 . 1 . . . . 31 TRP HN . 7342 1 56 . 1 1 9 9 TRP HA H 1 4.52 0.02 . 1 . . . . 31 TRP HA . 7342 1 57 . 1 1 9 9 TRP HB2 H 1 3.46 0.02 . 1 . . . . 31 TRP HB2 . 7342 1 58 . 1 1 9 9 TRP HB3 H 1 3.46 0.02 . 1 . . . . 31 TRP HB3 . 7342 1 59 . 1 1 9 9 TRP HD1 H 1 7.33 0.02 . 1 . . . . 31 TRP HD1 . 7342 1 60 . 1 1 9 9 TRP HE1 H 1 10.00 0.02 . 1 . . . . 31 TRP HE1 . 7342 1 61 . 1 1 9 9 TRP HE3 H 1 7.64 0.02 . 1 . . . . 31 TRP HE3 . 7342 1 62 . 1 1 9 9 TRP HH2 H 1 7.27 0.02 . 1 . . . . 31 TRP HH2 . 7342 1 63 . 1 1 9 9 TRP HZ2 H 1 7.55 0.02 . 1 . . . . 31 TRP HZ2 . 7342 1 64 . 1 1 9 9 TRP HZ3 H 1 7.18 0.02 . 1 . . . . 31 TRP HZ3 . 7342 1 65 . 1 1 10 10 LYS H H 1 9.30 0.02 . 1 . . . . 32 LYS H . 7342 1 66 . 1 1 10 10 LYS HA H 1 4.32 0.02 . 1 . . . . 32 LYS HA . 7342 1 67 . 1 1 10 10 LYS HB2 H 1 2.26 0.02 . 1 . . . . 32 LYS HB2 . 7342 1 68 . 1 1 10 10 LYS HB3 H 1 2.26 0.02 . 1 . . . . 32 LYS HB3 . 7342 1 69 . 1 1 10 10 LYS HD2 H 1 1.30 0.02 . 1 . . . . 32 LYS HD2 . 7342 1 70 . 1 1 10 10 LYS HD3 H 1 1.30 0.02 . 1 . . . . 32 LYS HD3 . 7342 1 71 . 1 1 10 10 LYS HE2 H 1 2.96 0.02 . 1 . . . . 32 LYS HE2 . 7342 1 72 . 1 1 10 10 LYS HE3 H 1 2.96 0.02 . 1 . . . . 32 LYS HE3 . 7342 1 73 . 1 1 10 10 LYS HG2 H 1 1.70 0.02 . 1 . . . . 32 LYS HG2 . 7342 1 74 . 1 1 10 10 LYS HG3 H 1 1.70 0.02 . 1 . . . . 32 LYS HG3 . 7342 1 75 . 1 1 10 10 LYS HZ1 H 1 7.25 0.02 . 1 . . . . 32 LYS HZ . 7342 1 76 . 1 1 10 10 LYS HZ2 H 1 7.25 0.02 . 1 . . . . 32 LYS HZ . 7342 1 77 . 1 1 10 10 LYS HZ3 H 1 7.25 0.02 . 1 . . . . 32 LYS HZ . 7342 1 78 . 1 1 11 11 CYS H H 1 8.49 0.02 . 1 . . . . 33 CYS H . 7342 1 79 . 1 1 11 11 CYS HA H 1 4.98 0.02 . 1 . . . . 33 CYS HA . 7342 1 80 . 1 1 11 11 CYS HB2 H 1 3.29 0.02 . 2 . . . . 33 CYS HB2 . 7342 1 81 . 1 1 11 11 CYS HB3 H 1 2.55 0.02 . 2 . . . . 33 CYS HB3 . 7342 1 82 . 1 1 12 12 GLY H H 1 8.20 0.02 . 1 . . . . 34 GLY H . 7342 1 83 . 1 1 12 12 GLY HA2 H 1 4.18 0.02 . 2 . . . . 34 GLY HA2 . 7342 1 84 . 1 1 12 12 GLY HA3 H 1 3.95 0.02 . 2 . . . . 34 GLY HA3 . 7342 1 85 . 1 1 13 13 LYS H H 1 8.25 0.02 . 1 . . . . 35 LYS H . 7342 1 86 . 1 1 13 13 LYS HA H 1 4.25 0.02 . 1 . . . . 35 LYS HA . 7342 1 87 . 1 1 13 13 LYS HB2 H 1 2.05 0.02 . 2 . . . . 35 LYS HB2 . 7342 1 88 . 1 1 13 13 LYS HB3 H 1 1.85 0.02 . 2 . . . . 35 LYS HB3 . 7342 1 89 . 1 1 13 13 LYS HD2 H 1 1.68 0.02 . 1 . . . . 35 LYS HD2 . 7342 1 90 . 1 1 13 13 LYS HD3 H 1 1.68 0.02 . 1 . . . . 35 LYS HD3 . 7342 1 91 . 1 1 13 13 LYS HE2 H 1 3.25 0.02 . 1 . . . . 35 LYS HE2 . 7342 1 92 . 1 1 13 13 LYS HE3 H 1 3.25 0.02 . 1 . . . . 35 LYS HE3 . 7342 1 93 . 1 1 13 13 LYS HG2 H 1 1.40 0.02 . 1 . . . . 35 LYS HG2 . 7342 1 94 . 1 1 13 13 LYS HG3 H 1 1.40 0.02 . 1 . . . . 35 LYS HG3 . 7342 1 95 . 1 1 14 14 THR H H 1 8.20 0.02 . 1 . . . . 36 THR H . 7342 1 96 . 1 1 14 14 THR HA H 1 4.36 0.02 . 1 . . . . 36 THR HA . 7342 1 97 . 1 1 14 14 THR HB H 1 4.25 0.02 . 1 . . . . 36 THR HB . 7342 1 98 . 1 1 14 14 THR HG21 H 1 1.19 0.02 . 1 . . . . 36 THR HG2 . 7342 1 99 . 1 1 14 14 THR HG22 H 1 1.19 0.02 . 1 . . . . 36 THR HG2 . 7342 1 100 . 1 1 14 14 THR HG23 H 1 1.19 0.02 . 1 . . . . 36 THR HG2 . 7342 1 101 . 1 1 15 15 GLY H H 1 8.56 0.02 . 1 . . . . 37 GLY H . 7342 1 102 . 1 1 15 15 GLY HA2 H 1 4.33 0.02 . 2 . . . . 37 GLY HA2 . 7342 1 103 . 1 1 15 15 GLY HA3 H 1 3.76 0.02 . 2 . . . . 37 GLY HA3 . 7342 1 104 . 1 1 16 16 HIS H H 1 7.18 0.02 . 1 . . . . 38 HIS H . 7342 1 105 . 1 1 16 16 HIS HA H 1 4.95 0.02 . 1 . . . . 38 HIS HA . 7342 1 106 . 1 1 16 16 HIS HB2 H 1 3.25 0.02 . 2 . . . . 38 HIS HB2 . 7342 1 107 . 1 1 16 16 HIS HB3 H 1 3.18 0.02 . 2 . . . . 38 HIS HB3 . 7342 1 108 . 1 1 16 16 HIS HD2 H 1 6.91 0.02 . 1 . . . . 38 HIS HD2 . 7342 1 109 . 1 1 16 16 HIS HE1 H 1 7.54 0.02 . 1 . . . . 38 HIS HE1 . 7342 1 110 . 1 1 17 17 VAL H H 1 7.95 0.02 . 1 . . . . 39 VAL H . 7342 1 111 . 1 1 17 17 VAL HA H 1 4.64 0.02 . 1 . . . . 39 VAL HA . 7342 1 112 . 1 1 17 17 VAL HB H 1 2.42 0.02 . 1 . . . . 39 VAL HB . 7342 1 113 . 1 1 17 17 VAL HG11 H 1 0.93 0.02 . 1 . . . . 39 VAL HG1 . 7342 1 114 . 1 1 17 17 VAL HG12 H 1 0.93 0.02 . 1 . . . . 39 VAL HG1 . 7342 1 115 . 1 1 17 17 VAL HG13 H 1 0.93 0.02 . 1 . . . . 39 VAL HG1 . 7342 1 116 . 1 1 17 17 VAL HG21 H 1 0.93 0.02 . 1 . . . . 39 VAL HG2 . 7342 1 117 . 1 1 17 17 VAL HG22 H 1 0.93 0.02 . 1 . . . . 39 VAL HG2 . 7342 1 118 . 1 1 17 17 VAL HG23 H 1 0.93 0.02 . 1 . . . . 39 VAL HG2 . 7342 1 119 . 1 1 18 18 MET H H 1 8.85 0.02 . 1 . . . . 40 MET H . 7342 1 120 . 1 1 18 18 MET HA H 1 4.45 0.02 . 1 . . . . 40 MET HA . 7342 1 121 . 1 1 18 18 MET HB2 H 1 2.22 0.02 . 1 . . . . 40 MET HB2 . 7342 1 122 . 1 1 18 18 MET HB3 H 1 2.22 0.02 . 1 . . . . 40 MET HB3 . 7342 1 123 . 1 1 18 18 MET HG2 H 1 2.62 0.02 . 1 . . . . 40 MET HG2 . 7342 1 124 . 1 1 18 18 MET HG3 H 1 2.62 0.02 . 1 . . . . 40 MET HG3 . 7342 1 125 . 1 1 19 19 ALA H H 1 8.54 0.02 . 1 . . . . 41 ALA H . 7342 1 126 . 1 1 19 19 ALA HA H 1 4.16 0.02 . 1 . . . . 41 ALA HA . 7342 1 127 . 1 1 19 19 ALA HB1 H 1 1.43 0.02 . 1 . . . . 41 ALA HB . 7342 1 128 . 1 1 19 19 ALA HB2 H 1 1.43 0.02 . 1 . . . . 41 ALA HB . 7342 1 129 . 1 1 19 19 ALA HB3 H 1 1.43 0.02 . 1 . . . . 41 ALA HB . 7342 1 130 . 1 1 20 20 LYS H H 1 7.91 0.02 . 1 . . . . 42 LYS H . 7342 1 131 . 1 1 20 20 LYS HA H 1 4.52 0.02 . 1 . . . . 42 LYS HA . 7342 1 132 . 1 1 20 20 LYS HB2 H 1 2.14 0.02 . 1 . . . . 42 LYS HB2 . 7342 1 133 . 1 1 20 20 LYS HB3 H 1 2.14 0.02 . 1 . . . . 42 LYS HB3 . 7342 1 134 . 1 1 20 20 LYS HD2 H 1 1.66 0.02 . 1 . . . . 42 LYS HD2 . 7342 1 135 . 1 1 20 20 LYS HD3 H 1 1.66 0.02 . 1 . . . . 42 LYS HD3 . 7342 1 136 . 1 1 20 20 LYS HE2 H 1 2.97 0.02 . 1 . . . . 42 LYS HE2 . 7342 1 137 . 1 1 20 20 LYS HE3 H 1 2.97 0.02 . 1 . . . . 42 LYS HE3 . 7342 1 138 . 1 1 20 20 LYS HG2 H 1 1.44 0.02 . 2 . . . . 42 LYS HG2 . 7342 1 139 . 1 1 20 20 LYS HG3 H 1 1.27 0.02 . 2 . . . . 42 LYS HG3 . 7342 1 140 . 1 1 20 20 LYS HZ1 H 1 7.56 0.02 . 1 . . . . 42 LYS HZ . 7342 1 141 . 1 1 20 20 LYS HZ2 H 1 7.56 0.02 . 1 . . . . 42 LYS HZ . 7342 1 142 . 1 1 20 20 LYS HZ3 H 1 7.56 0.02 . 1 . . . . 42 LYS HZ . 7342 1 143 . 1 1 21 21 CYS H H 1 7.58 0.02 . 1 . . . . 43 CYS H . 7342 1 144 . 1 1 21 21 CYS HA H 1 4.06 0.02 . 1 . . . . 43 CYS HA . 7342 1 145 . 1 1 21 21 CYS HB2 H 1 2.85 0.02 . 2 . . . . 43 CYS HB2 . 7342 1 146 . 1 1 21 21 CYS HB3 H 1 3.25 0.02 . 2 . . . . 43 CYS HB3 . 7342 1 147 . 1 1 22 22 PRO HA H 1 4.43 0.02 . 1 . . . . 44 PRO HA . 7342 1 148 . 1 1 22 22 PRO HB2 H 1 2.09 0.02 . 2 . . . . 44 PRO HB2 . 7342 1 149 . 1 1 22 22 PRO HB3 H 1 1.97 0.02 . 2 . . . . 44 PRO HB3 . 7342 1 150 . 1 1 22 22 PRO HD2 H 1 3.58 0.02 . 2 . . . . 44 PRO HD2 . 7342 1 151 . 1 1 22 22 PRO HD3 H 1 3.72 0.02 . 2 . . . . 44 PRO HD3 . 7342 1 152 . 1 1 22 22 PRO HG2 H 1 2.30 0.02 . 1 . . . . 44 PRO HG2 . 7342 1 153 . 1 1 22 22 PRO HG3 H 1 2.30 0.02 . 1 . . . . 44 PRO HG3 . 7342 1 154 . 1 1 23 23 GLU H H 1 8.69 0.02 . 1 . . . . 45 GLU H . 7342 1 155 . 1 1 23 23 GLU HA H 1 4.31 0.02 . 1 . . . . 45 GLU HA . 7342 1 156 . 1 1 23 23 GLU HB2 H 1 2.15 0.02 . 2 . . . . 45 GLU HB2 . 7342 1 157 . 1 1 23 23 GLU HB3 H 1 2.02 0.02 . 2 . . . . 45 GLU HB3 . 7342 1 158 . 1 1 23 23 GLU HG2 H 1 2.36 0.02 . 2 . . . . 45 GLU HG2 . 7342 1 159 . 1 1 23 23 GLU HG3 H 1 2.26 0.02 . 2 . . . . 45 GLU HG3 . 7342 1 160 . 1 1 24 24 ARG H H 1 8.01 0.02 . 1 . . . . 46 ARG H . 7342 1 161 . 1 1 24 24 ARG HA H 1 4.28 0.02 . 1 . . . . 46 ARG HA . 7342 1 162 . 1 1 24 24 ARG HB2 H 1 1.90 0.02 . 2 . . . . 46 ARG HB2 . 7342 1 163 . 1 1 24 24 ARG HB3 H 1 1.82 0.02 . 2 . . . . 46 ARG HB3 . 7342 1 164 . 1 1 24 24 ARG HD2 H 1 3.20 0.02 . 1 . . . . 46 ARG HD2 . 7342 1 165 . 1 1 24 24 ARG HD3 H 1 3.20 0.02 . 1 . . . . 46 ARG HD3 . 7342 1 166 . 1 1 24 24 ARG HE H 1 7.23 0.02 . 1 . . . . 46 ARG HE . 7342 1 167 . 1 1 24 24 ARG HG2 H 1 1.64 0.02 . 1 . . . . 46 ARG HG2 . 7342 1 168 . 1 1 24 24 ARG HG3 H 1 1.64 0.02 . 1 . . . . 46 ARG HG3 . 7342 1 169 . 1 1 25 25 GLN H H 1 8.35 0.02 . 1 . . . . 47 GLN H . 7342 1 170 . 1 1 25 25 GLN HA H 1 4.33 0.02 . 1 . . . . 47 GLN HA . 7342 1 171 . 1 1 25 25 GLN HB2 H 1 2.15 0.02 . 2 . . . . 47 GLN HB2 . 7342 1 172 . 1 1 25 25 GLN HB3 H 1 2.01 0.02 . 2 . . . . 47 GLN HB3 . 7342 1 173 . 1 1 25 25 GLN HE21 H 1 6.87 0.02 . 2 . . . . 47 GLN HE21 . 7342 1 174 . 1 1 25 25 GLN HE22 H 1 7.56 0.02 . 2 . . . . 47 GLN HE22 . 7342 1 175 . 1 1 25 25 GLN HG2 H 1 2.37 0.02 . 1 . . . . 47 GLN HG2 . 7342 1 176 . 1 1 25 25 GLN HG3 H 1 2.37 0.02 . 1 . . . . 47 GLN HG3 . 7342 1 177 . 1 1 26 26 ALA H H 1 8.65 0.02 . 1 . . . . 48 ALA H . 7342 1 178 . 1 1 26 26 ALA HA H 1 4.29 0.02 . 1 . . . . 48 ALA HA . 7342 1 179 . 1 1 26 26 ALA HB1 H 1 1.36 0.02 . 1 . . . . 48 ALA HB . 7342 1 180 . 1 1 26 26 ALA HB2 H 1 1.36 0.02 . 1 . . . . 48 ALA HB . 7342 1 181 . 1 1 26 26 ALA HB3 H 1 1.36 0.02 . 1 . . . . 48 ALA HB . 7342 1 182 . 1 1 27 27 GLY H H 1 7.98 0.02 . 1 . . . . 49 GLY H . 7342 1 183 . 1 1 27 27 GLY HA2 H 1 3.77 0.02 . 1 . . . . 49 GLY HA2 . 7342 1 184 . 1 1 27 27 GLY HA3 H 1 3.77 0.02 . 1 . . . . 49 GLY HA3 . 7342 1 stop_ save_