data_17970 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17970 _Entry.Title ; Solution structure and binding studies of the RanBP2-type zinc finger of RBM5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-30 _Entry.Accession_date 2011-09-30 _Entry.Last_release_date 2012-01-05 _Entry.Original_release_date 2012-01-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Biancamaria Farina . . . 17970 2 Maurizio Pellecchia . . . 17970 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17970 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 17970 RanBP2 . 17970 RBM5 . 17970 RNA . 17970 'Zinc finger' . 17970 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17970 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 214 17970 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 . . 2012-01-05 2011-09-30 original author . 17970 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17969 RBM5-ZF1 17970 PDB 2LK1 'BMRB Entry Tracking System' 17970 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17970 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22162216 _Citation.Full_citation . _Citation.Title 'Targeting Zinc Finger Domains with Small Molecules: Solution Structure and Binding Studies of the RanBP2-Type Zinc Finger of RBM5' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemBioChem _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 18 _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 2837 _Citation.Page_last 2845 _Citation.Year 2011 _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 Biancamaria Farina . . . 17970 1 2 Roberto Fattorusso . . . 17970 1 3 Maurizio Pellecchia . . . 17970 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17970 _Assembly.ID 1 _Assembly.Name RBM5-ZF1 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 RBM5-ZF1 1 $RBM5-ZF1 A . yes native no no . . . 17970 1 2 AQN 2 $AQN B . yes native no no . . . 17970 1 3 'ZINC ION' 3 $ZN C . no native no no . . . 17970 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RBM5-ZF1 _Entity.Sf_category entity _Entity.Sf_framecode RBM5-ZF1 _Entity.Entry_ID 17970 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RBM5-ZF1 _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 ; XKFEDWLCNKCCLNNFRKRL KCFRCGADKFDX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3734.461 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 17387 . RBM5_ZnF . . . . . 93.75 40 100.00 100.00 2.57e-11 . . . . 17970 1 2 no BMRB 17969 . RBM5-ZF1 . . . . . 93.75 32 100.00 100.00 9.27e-11 . . . . 17970 1 3 no PDB 2LK0 . "Solution Structure And Binding Studies Of The Ranbp2-Type Zinc Finger Of Rbm5" . . . . . 93.75 32 100.00 100.00 9.27e-11 . . . . 17970 1 4 no PDB 2LK1 . "Solution Structure And Binding Studies Of The Ranbp2-Type Zinc Finger Of Rbm5" . . . . . 93.75 32 100.00 100.00 9.27e-11 . . . . 17970 1 5 no DBJ BAE22042 . "unnamed protein product [Mus musculus]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 6 no DBJ BAE27501 . "unnamed protein product [Mus musculus]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 7 no DBJ BAE87995 . "unnamed protein product [Macaca fascicularis]" . . . . . 93.75 548 100.00 100.00 2.69e-15 . . . . 17970 1 8 no DBJ BAG36742 . "unnamed protein product [Homo sapiens]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 9 no DBJ BAG59728 . "unnamed protein product [Homo sapiens]" . . . . . 93.75 643 100.00 100.00 3.31e-15 . . . . 17970 1 10 no EMBL CAC69136 . "RNA binding motif protein 5 [Mus musculus]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 11 no GB AAA99715 . "putative tumor suppressor [Homo sapiens]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 12 no GB AAB42216 . "partial CDS, human putative tumor suppressor (U23946) [Homo sapiens]" . . . . . 93.75 698 100.00 100.00 3.60e-15 . . . . 17970 1 13 no GB AAD04159 . "RNA binding motif protein 5 [Homo sapiens]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 14 no GB AAF02422 . "lung cancer tumor suppressor H37 [Homo sapiens]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 15 no GB AAH19766 . "Rbm5 protein, partial [Mus musculus]" . . . . . 93.75 444 100.00 100.00 1.83e-15 . . . . 17970 1 16 no REF NP_001039839 . "RNA-binding protein 5 [Bos taurus]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 17 no REF NP_001094018 . "RNA-binding protein 5 [Rattus norvegicus]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 18 no REF NP_001248103 . "RNA-binding protein 5 [Macaca mulatta]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 19 no REF NP_005769 . "RNA-binding protein 5 [Homo sapiens]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 20 no REF NP_683732 . "RNA-binding protein 5 [Mus musculus]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 21 no SP B2GV05 . "RecName: Full=RNA-binding protein 5; AltName: Full=RNA-binding motif protein 5" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 22 no SP P52756 . "RecName: Full=RNA-binding protein 5; AltName: Full=Protein G15; AltName: Full=Putative tumor suppressor LUCA15; AltName: Full=R" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 23 no SP Q1RMU5 . "RecName: Full=RNA-binding protein 5; AltName: Full=Putative tumor suppressor LUCA15; AltName: Full=RNA-binding motif protein 5" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 24 no SP Q91YE7 . "RecName: Full=RNA-binding protein 5; AltName: Full=Putative tumor suppressor LUCA15; AltName: Full=RNA-binding motif protein 5" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 1 25 no TPG DAA16943 . "TPA: RNA-binding protein 5 [Bos taurus]" . . . . . 93.75 815 100.00 100.00 4.09e-15 . . . . 17970 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 0 ACE . 17970 1 2 1 LYS . 17970 1 3 2 PHE . 17970 1 4 3 GLU . 17970 1 5 4 ASP . 17970 1 6 5 TRP . 17970 1 7 6 LEU . 17970 1 8 7 CYS . 17970 1 9 8 ASN . 17970 1 10 9 LYS . 17970 1 11 10 CYS . 17970 1 12 11 CYS . 17970 1 13 12 LEU . 17970 1 14 13 ASN . 17970 1 15 14 ASN . 17970 1 16 15 PHE . 17970 1 17 16 ARG . 17970 1 18 17 LYS . 17970 1 19 18 ARG . 17970 1 20 19 LEU . 17970 1 21 20 LYS . 17970 1 22 21 CYS . 17970 1 23 22 PHE . 17970 1 24 23 ARG . 17970 1 25 24 CYS . 17970 1 26 25 GLY . 17970 1 27 26 ALA . 17970 1 28 27 ASP . 17970 1 29 28 LYS . 17970 1 30 29 PHE . 17970 1 31 30 ASP . 17970 1 32 31 NH2 . 17970 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 . ACE 1 1 17970 1 . LYS 2 2 17970 1 . PHE 3 3 17970 1 . GLU 4 4 17970 1 . ASP 5 5 17970 1 . TRP 6 6 17970 1 . LEU 7 7 17970 1 . CYS 8 8 17970 1 . ASN 9 9 17970 1 . LYS 10 10 17970 1 . CYS 11 11 17970 1 . CYS 12 12 17970 1 . LEU 13 13 17970 1 . ASN 14 14 17970 1 . ASN 15 15 17970 1 . PHE 16 16 17970 1 . ARG 17 17 17970 1 . LYS 18 18 17970 1 . ARG 19 19 17970 1 . LEU 20 20 17970 1 . LYS 21 21 17970 1 . CYS 22 22 17970 1 . PHE 23 23 17970 1 . ARG 24 24 17970 1 . CYS 25 25 17970 1 . GLY 26 26 17970 1 . ALA 27 27 17970 1 . ASP 28 28 17970 1 . LYS 29 29 17970 1 . PHE 30 30 17970 1 . ASP 31 31 17970 1 . NH2 32 32 17970 1 stop_ save_ save_AQN _Entity.Sf_category entity _Entity.Sf_framecode AQN _Entity.Entry_ID 17970 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name AQN _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 AQN _Entity.Nonpolymer_comp_label $chem_comp_AQN _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 . AQN . 17970 2 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17970 _Entity.ID 3 _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 3 _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 . 17970 3 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 17970 _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 $RBM5-ZF1 . 9606 organism . 'Homo sapiens' 'Homo sapiens' . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . rbm5 . . . . 17970 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 17970 _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 $RBM5-ZF1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17970 1 2 2 $AQN . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17970 1 3 3 $ZN . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17970 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 17970 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 EBI _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 Thu Oct 20 18:21:37 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 17970 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 17970 ACE CC=O SMILES_CANONICAL CACTVS 3.341 17970 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17970 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 17970 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 17970 ACE O=CC SMILES ACDLabs 10.04 17970 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 17970 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17970 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 17970 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 17970 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 17970 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 17970 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 17970 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 17970 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 17970 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 17970 ACE 2 . SING C CH3 no N 2 . 17970 ACE 3 . SING C H no N 3 . 17970 ACE 4 . SING CH3 H1 no N 4 . 17970 ACE 5 . SING CH3 H2 no N 5 . 17970 ACE 6 . SING CH3 H3 no N 6 . 17970 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 17970 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Oct 20 18:21:52 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 17970 NH2 N SMILES ACDLabs 10.04 17970 NH2 [NH2] SMILES CACTVS 3.341 17970 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 17970 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 17970 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17970 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 17970 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 17970 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17970 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 17970 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 17970 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 17970 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 17970 NH2 2 . SING N HN2 no N 2 . 17970 NH2 stop_ save_ save_chem_comp_AQN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AQN _Chem_comp.Entry_ID 17970 _Chem_comp.ID AQN _Chem_comp.Provenance . _Chem_comp.Name '9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code AQN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2011-10-20 _Chem_comp.Modified_date 2011-10-20 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AQN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H8 O5 S' _Chem_comp.Formula_weight 288.275 _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 2LK1 _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 Thu Oct 20 18:46:16 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 c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.7.2 17970 AQN c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 17970 AQN InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19) InChI InChI 1.03 17970 AQN MMNWSHJJPDXKCH-UHFFFAOYSA-N InChIKey InChI 1.03 17970 AQN O[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1 SMILES CACTVS 3.370 17970 AQN O[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1 SMILES_CANONICAL CACTVS 3.370 17970 AQN O=S(=O)(O)c3ccc2C(=O)c1c(cccc1)C(=O)c2c3 SMILES ACDLabs 12.01 17970 AQN 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 '9,10-bis(oxidanylidene)anthracene-2-sulfonic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 17970 AQN '9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 17970 AQN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . yes no . . . . 1.424 . 1.094 . 8.153 . -1.146 -0.681 -0.138 1 . 17970 AQN C2 . C2 . . C . . N 0 . . . . yes no . . . . 0.241 . 1.113 . 8.893 . 0.181 -0.268 -0.185 2 . 17970 AQN C3 . C3 . . C . . N 0 . . . . no no . . . . -0.984 . 1.176 . 8.223 . 1.274 -1.258 -0.301 3 . 17970 AQN O3 . O3 . . O . . N 0 . . . . no no . . . . -0.978 . 1.276 . 6.979 . 1.031 -2.409 -0.604 4 . 17970 AQN C4 . C4 . . C . . N 0 . . . . yes no . . . . -2.179 . 1.139 . 8.955 . 2.667 -0.830 -0.044 5 . 17970 AQN C5 . C5 . . C . . N 0 . . . . yes no . . . . -3.422 . 1.184 . 8.315 . 3.674 -1.771 0.137 6 . 17970 AQN C6 . C6 . . C . . N 0 . . . . yes no . . . . -4.615 . 1.099 . 9.047 . 4.972 -1.352 0.376 7 . 17970 AQN C7 . C7 . . C . . N 0 . . . . yes no . . . . -4.569 . 0.985 . 10.437 . 5.274 -0.004 0.435 8 . 17970 AQN C8 . C8 . . C . . N 0 . . . . yes no . . . . -3.332 . 0.961 . 11.079 . 4.282 0.946 0.258 9 . 17970 AQN C9 . C9 . . C . . N 0 . . . . yes no . . . . -2.142 . 1.044 . 10.350 . 2.973 0.542 0.018 10 . 17970 AQN C10 . C10 . . C . . N 0 . . . . no no . . . . -0.912 . 1.031 . 11.023 . 1.900 1.542 -0.172 11 . 17970 AQN O10 . O10 . . O . . N 0 . . . . no no . . . . -0.881 . 0.981 . 12.270 . 2.174 2.709 -0.368 12 . 17970 AQN C11 . C11 . . C . . N 0 . . . . yes no . . . . 0.279 . 1.087 . 10.292 . 0.488 1.104 -0.120 13 . 17970 AQN C12 . C12 . . C . . N 0 . . . . yes no . . . . 1.515 . 1.106 . 10.944 . -0.539 2.035 -0.008 14 . 17970 AQN C13 . C13 . . C . . N 0 . . . . yes no . . . . 2.694 . 1.165 . 10.199 . -1.855 1.607 0.038 15 . 17970 AQN C14 . C14 . . C . . N 0 . . . . yes no . . . . 2.655 . 1.158 . 8.804 . -2.156 0.259 -0.026 16 . 17970 AQN S15 . S15 . . S . . N 0 . . . . no no . . . . 4.132 . 1.287 . 7.831 . -3.837 -0.266 0.033 17 . 17970 AQN OS1 . OS1 . . O . . N 0 . . . . no no . . . . 3.981 . 0.301 . 6.780 . -4.618 0.838 -0.404 18 . 17970 AQN OS2 . OS2 . . O . . N 0 . . . . no no . . . . 4.132 . 2.656 . 7.336 . -3.881 -1.543 -0.587 19 . 17970 AQN OS3 . OS3 . . O . . N 0 . . . . no no . . . . 5.211 . 0.997 . 8.756 . -4.188 -0.487 1.497 20 . 17970 AQN H1 . H1 . . H . . N 0 . . . . no no . . . . 1.386 . 1.030 . 7.076 . -1.388 -1.732 -0.193 21 . 17970 AQN H5 . H5 . . H . . N 0 . . . . no no . . . . -3.463 . 1.286 . 7.241 . 3.445 -2.825 0.092 22 . 17970 AQN H6 . H6 . . H . . N 0 . . . . no no . . . . -5.566 . 1.122 . 8.537 . 5.755 -2.083 0.517 23 . 17970 AQN H7 . H7 . . H . . N 0 . . . . no no . . . . -5.482 . 0.916 . 11.009 . 6.290 0.311 0.622 24 . 17970 AQN H8 . H8 . . H . . N 0 . . . . no no . . . . -3.292 . 0.877 . 12.155 . 4.524 1.998 0.306 25 . 17970 AQN H12 . H12 . . H . . N 0 . . . . no no . . . . 1.558 . 1.075 . 12.023 . -0.311 3.090 0.043 26 . 17970 AQN H13 . H13 . . H . . N 0 . . . . no no . . . . 3.646 . 1.217 . 10.707 . -2.652 2.331 0.126 27 . 17970 AQN HOS3 . HOS3 . . H . . N 0 . . . . no no . . . . 5.639 . 0.188 . 8.500 . -5.098 -0.780 1.644 28 . 17970 AQN 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 H1 C1 no N 1 . 17970 AQN 2 . DOUB C1 C14 yes N 2 . 17970 AQN 3 . SING C1 C2 yes N 3 . 17970 AQN 4 . SING C3 C2 no N 4 . 17970 AQN 5 . DOUB C2 C11 yes N 5 . 17970 AQN 6 . DOUB O3 C3 no N 6 . 17970 AQN 7 . SING C3 C4 no N 7 . 17970 AQN 8 . DOUB C5 C4 yes N 8 . 17970 AQN 9 . SING C4 C9 yes N 9 . 17970 AQN 10 . SING H5 C5 no N 10 . 17970 AQN 11 . SING C5 C6 yes N 11 . 17970 AQN 12 . SING H6 C6 no N 12 . 17970 AQN 13 . DOUB C6 C7 yes N 13 . 17970 AQN 14 . SING C7 H7 no N 14 . 17970 AQN 15 . SING C7 C8 yes N 15 . 17970 AQN 16 . DOUB C9 C8 yes N 16 . 17970 AQN 17 . SING C8 H8 no N 17 . 17970 AQN 18 . SING C9 C10 no N 18 . 17970 AQN 19 . SING C11 C10 no N 19 . 17970 AQN 20 . DOUB C10 O10 no N 20 . 17970 AQN 21 . SING C11 C12 yes N 21 . 17970 AQN 22 . DOUB C13 C12 yes N 22 . 17970 AQN 23 . SING C12 H12 no N 23 . 17970 AQN 24 . SING C14 C13 yes N 24 . 17970 AQN 25 . SING C13 H13 no N 25 . 17970 AQN 26 . SING S15 C14 no N 26 . 17970 AQN 27 . DOUB OS1 S15 no N 27 . 17970 AQN 28 . DOUB OS2 S15 no N 28 . 17970 AQN 29 . SING S15 OS3 no N 29 . 17970 AQN 30 . SING OS3 HOS3 no N 30 . 17970 AQN stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 17970 _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 Thu Oct 20 18:20:20 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 17970 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 17970 ZN [Zn++] SMILES CACTVS 3.341 17970 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17970 ZN [Zn+2] SMILES ACDLabs 10.04 17970 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17970 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17970 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 17970 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17970 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 . 17970 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17970 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RBM5-ZF1 'natural abundance' . . 1 $RBM5-ZF1 . . 100 . . uM . . . . 17970 1 2 'ZINC ION' 'natural abundance' . . 3 $ZN . . 150 . . uM . . . . 17970 1 3 AQN 'natural abundance' . . 2 $AQN . . 500 . . uM . . . . 17970 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17970 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17970 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 17970 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'd10-dithiothreitol (DTT) was used to prevent oxidation of the cysteines' 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' 0 . M 17970 1 pH 5.7 . pH 17970 1 pressure 1 . atm 17970 1 temperature 293 . K 17970 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17970 _Software.ID 1 _Software.Name TOPSPIN _Software.Version v2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17970 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17970 1 'data analysis' 17970 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17970 _Software.ID 2 _Software.Name CARA _Software.Version v1.5,v1.8 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17970 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17970 2 'peak picking' 17970 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17970 _Software.ID 3 _Software.Name CYANA _Software.Version v2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17970 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17970 3 'structure solution' 17970 3 stop_ save_ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 17970 _Software.ID 4 _Software.Name SYBYL _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 17970 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Energy Minimization' 17970 4 refinement 17970 4 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 17970 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17970 _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 Bruker Avance . 700 'equipped with a TCI cryoprobe' . . 17970 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 17970 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17970 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17970 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17970 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 17970 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.828 internal direct 1 . . . . . . . . . 17970 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17970 _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 1H-1H TOCSY' . . . 17970 1 2 '2D DQF-COSY' . . . 17970 1 3 '2D 1H-1H NOESY' . . . 17970 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 2 2 LYS H H 1 8.035 0.020 . 1 . . . A 1 LYS H . 17970 1 2 . 1 1 2 2 LYS HA H 1 3.952 0.020 . 1 . . . A 1 LYS HA . 17970 1 3 . 1 1 2 2 LYS HB2 H 1 1.752 0.020 . 2 . . . A 1 LYS HB2 . 17970 1 4 . 1 1 2 2 LYS HB3 H 1 1.370 0.020 . 2 . . . A 1 LYS HB3 . 17970 1 5 . 1 1 2 2 LYS HG2 H 1 1.080 0.020 . 2 . . . A 1 LYS HG2 . 17970 1 6 . 1 1 2 2 LYS HG3 H 1 0.992 0.020 . 2 . . . A 1 LYS HG3 . 17970 1 7 . 1 1 2 2 LYS HD2 H 1 1.359 0.020 . 1 . . . A 1 LYS HD2 . 17970 1 8 . 1 1 2 2 LYS HD3 H 1 1.359 0.020 . 1 . . . A 1 LYS HD3 . 17970 1 9 . 1 1 2 2 LYS HE2 H 1 2.702 0.020 . 1 . . . A 1 LYS HE2 . 17970 1 10 . 1 1 2 2 LYS HE3 H 1 2.702 0.020 . 1 . . . A 1 LYS HE3 . 17970 1 11 . 1 1 3 3 PHE H H 1 8.329 0.020 . 1 . . . A 2 PHE H . 17970 1 12 . 1 1 3 3 PHE HA H 1 4.552 0.020 . 1 . . . A 2 PHE HA . 17970 1 13 . 1 1 3 3 PHE HB2 H 1 2.975 0.020 . 2 . . . A 2 PHE HB2 . 17970 1 14 . 1 1 3 3 PHE HB3 H 1 2.708 0.020 . 2 . . . A 2 PHE HB3 . 17970 1 15 . 1 1 3 3 PHE HD1 H 1 7.040 0.020 . 1 . . . A 2 PHE HD1 . 17970 1 16 . 1 1 3 3 PHE HD2 H 1 7.040 0.020 . 1 . . . A 2 PHE HD2 . 17970 1 17 . 1 1 3 3 PHE HE1 H 1 7.117 0.020 . 1 . . . A 2 PHE HE1 . 17970 1 18 . 1 1 3 3 PHE HE2 H 1 7.117 0.020 . 1 . . . A 2 PHE HE2 . 17970 1 19 . 1 1 4 4 GLU H H 1 8.018 0.020 . 1 . . . A 3 GLU H . 17970 1 20 . 1 1 4 4 GLU HA H 1 4.283 0.020 . 1 . . . A 3 GLU HA . 17970 1 21 . 1 1 4 4 GLU HB2 H 1 1.701 0.020 . 1 . . . A 3 GLU HB2 . 17970 1 22 . 1 1 4 4 GLU HB3 H 1 1.701 0.020 . 1 . . . A 3 GLU HB3 . 17970 1 23 . 1 1 4 4 GLU HG2 H 1 2.003 0.020 . 1 . . . A 3 GLU HG2 . 17970 1 24 . 1 1 4 4 GLU HG3 H 1 2.003 0.020 . 1 . . . A 3 GLU HG3 . 17970 1 25 . 1 1 5 5 ASP H H 1 8.096 0.020 . 1 . . . A 4 ASP H . 17970 1 26 . 1 1 5 5 ASP HA H 1 4.427 0.020 . 1 . . . A 4 ASP HA . 17970 1 27 . 1 1 5 5 ASP HB2 H 1 2.567 0.020 . 2 . . . A 4 ASP HB2 . 17970 1 28 . 1 1 5 5 ASP HB3 H 1 2.261 0.020 . 2 . . . A 4 ASP HB3 . 17970 1 29 . 1 1 6 6 TRP H H 1 8.330 0.020 . 1 . . . A 5 TRP H . 17970 1 30 . 1 1 6 6 TRP HA H 1 4.867 0.020 . 1 . . . A 5 TRP HA . 17970 1 31 . 1 1 6 6 TRP HB2 H 1 3.128 0.020 . 2 . . . A 5 TRP HB2 . 17970 1 32 . 1 1 6 6 TRP HB3 H 1 2.862 0.020 . 2 . . . A 5 TRP HB3 . 17970 1 33 . 1 1 6 6 TRP HD1 H 1 6.917 0.020 . 1 . . . A 5 TRP HD1 . 17970 1 34 . 1 1 6 6 TRP HE1 H 1 9.467 0.020 . 1 . . . A 5 TRP HE1 . 17970 1 35 . 1 1 6 6 TRP HE3 H 1 7.126 0.020 . 1 . . . A 5 TRP HE3 . 17970 1 36 . 1 1 6 6 TRP HZ2 H 1 6.420 0.020 . 1 . . . A 5 TRP HZ2 . 17970 1 37 . 1 1 6 6 TRP HZ3 H 1 6.872 0.020 . 1 . . . A 5 TRP HZ3 . 17970 1 38 . 1 1 6 6 TRP HH2 H 1 6.613 0.020 . 1 . . . A 5 TRP HH2 . 17970 1 39 . 1 1 7 7 LEU H H 1 8.630 0.020 . 1 . . . A 6 LEU H . 17970 1 40 . 1 1 7 7 LEU HA H 1 4.386 0.020 . 1 . . . A 6 LEU HA . 17970 1 41 . 1 1 7 7 LEU HB2 H 1 1.342 0.020 . 1 . . . A 6 LEU HB2 . 17970 1 42 . 1 1 7 7 LEU HB3 H 1 1.342 0.020 . 1 . . . A 6 LEU HB3 . 17970 1 43 . 1 1 7 7 LEU HG H 1 1.171 0.020 . 1 . . . A 6 LEU HG . 17970 1 44 . 1 1 7 7 LEU HD11 H 1 0.605 0.020 . 2 . . . A 6 LEU HD11 . 17970 1 45 . 1 1 7 7 LEU HD12 H 1 0.605 0.020 . 2 . . . A 6 LEU HD12 . 17970 1 46 . 1 1 7 7 LEU HD13 H 1 0.605 0.020 . 2 . . . A 6 LEU HD13 . 17970 1 47 . 1 1 7 7 LEU HD21 H 1 0.533 0.020 . 2 . . . A 6 LEU HD21 . 17970 1 48 . 1 1 7 7 LEU HD22 H 1 0.533 0.020 . 2 . . . A 6 LEU HD22 . 17970 1 49 . 1 1 7 7 LEU HD23 H 1 0.533 0.020 . 2 . . . A 6 LEU HD23 . 17970 1 50 . 1 1 8 8 CYS H H 1 8.463 0.020 . 1 . . . A 7 CYS H . 17970 1 51 . 1 1 8 8 CYS HA H 1 4.486 0.020 . 1 . . . A 7 CYS HA . 17970 1 52 . 1 1 8 8 CYS HB2 H 1 2.931 0.020 . 2 . . . A 7 CYS HB2 . 17970 1 53 . 1 1 8 8 CYS HB3 H 1 2.509 0.020 . 2 . . . A 7 CYS HB3 . 17970 1 54 . 1 1 9 9 ASN H H 1 8.955 0.020 . 1 . . . A 8 ASN H . 17970 1 55 . 1 1 9 9 ASN HA H 1 4.375 0.020 . 1 . . . A 8 ASN HA . 17970 1 56 . 1 1 9 9 ASN HB2 H 1 2.698 0.020 . 2 . . . A 8 ASN HB2 . 17970 1 57 . 1 1 9 9 ASN HB3 H 1 2.571 0.020 . 2 . . . A 8 ASN HB3 . 17970 1 58 . 1 1 9 9 ASN HD21 H 1 6.717 0.020 . 1 . . . A 8 ASN HD21 . 17970 1 59 . 1 1 9 9 ASN HD22 H 1 7.454 0.020 . 1 . . . A 8 ASN HD22 . 17970 1 60 . 1 1 10 10 LYS H H 1 9.070 0.020 . 1 . . . A 9 LYS H . 17970 1 61 . 1 1 10 10 LYS HA H 1 4.245 0.020 . 1 . . . A 9 LYS HA . 17970 1 62 . 1 1 10 10 LYS HB2 H 1 1.768 0.020 . 1 . . . A 9 LYS HB2 . 17970 1 63 . 1 1 10 10 LYS HB3 H 1 1.768 0.020 . 1 . . . A 9 LYS HB3 . 17970 1 64 . 1 1 10 10 LYS HG2 H 1 1.234 0.020 . 1 . . . A 9 LYS HG2 . 17970 1 65 . 1 1 10 10 LYS HG3 H 1 1.234 0.020 . 1 . . . A 9 LYS HG3 . 17970 1 66 . 1 1 10 10 LYS HD2 H 1 1.538 0.020 . 2 . . . A 9 LYS HD2 . 17970 1 67 . 1 1 10 10 LYS HD3 H 1 1.437 0.020 . 2 . . . A 9 LYS HD3 . 17970 1 68 . 1 1 10 10 LYS HE2 H 1 2.794 0.020 . 1 . . . A 9 LYS HE2 . 17970 1 69 . 1 1 10 10 LYS HE3 H 1 2.794 0.020 . 1 . . . A 9 LYS HE3 . 17970 1 70 . 1 1 11 11 CYS H H 1 8.806 0.020 . 1 . . . A 10 CYS H . 17970 1 71 . 1 1 11 11 CYS HA H 1 4.070 0.020 . 1 . . . A 10 CYS HA . 17970 1 72 . 1 1 11 11 CYS HB2 H 1 3.030 0.020 . 2 . . . A 10 CYS HB2 . 17970 1 73 . 1 1 11 11 CYS HB3 H 1 2.391 0.020 . 2 . . . A 10 CYS HB3 . 17970 1 74 . 1 1 12 12 CYS H H 1 7.609 0.020 . 1 . . . A 11 CYS H . 17970 1 75 . 1 1 12 12 CYS HA H 1 3.975 0.020 . 1 . . . A 11 CYS HA . 17970 1 76 . 1 1 12 12 CYS HB2 H 1 3.037 0.020 . 2 . . . A 11 CYS HB2 . 17970 1 77 . 1 1 12 12 CYS HB3 H 1 3.001 0.020 . 2 . . . A 11 CYS HB3 . 17970 1 78 . 1 1 13 13 LEU H H 1 7.610 0.020 . 1 . . . A 12 LEU H . 17970 1 79 . 1 1 13 13 LEU HA H 1 3.971 0.020 . 1 . . . A 12 LEU HA . 17970 1 80 . 1 1 13 13 LEU HB2 H 1 1.346 0.020 . 1 . . . A 12 LEU HB2 . 17970 1 81 . 1 1 13 13 LEU HB3 H 1 1.346 0.020 . 1 . . . A 12 LEU HB3 . 17970 1 82 . 1 1 13 13 LEU HG H 1 1.251 0.020 . 1 . . . A 12 LEU HG . 17970 1 83 . 1 1 13 13 LEU HD11 H 1 0.756 0.020 . 2 . . . A 12 LEU HD11 . 17970 1 84 . 1 1 13 13 LEU HD12 H 1 0.756 0.020 . 2 . . . A 12 LEU HD12 . 17970 1 85 . 1 1 13 13 LEU HD13 H 1 0.756 0.020 . 2 . . . A 12 LEU HD13 . 17970 1 86 . 1 1 13 13 LEU HD21 H 1 0.641 0.020 . 2 . . . A 12 LEU HD21 . 17970 1 87 . 1 1 13 13 LEU HD22 H 1 0.641 0.020 . 2 . . . A 12 LEU HD22 . 17970 1 88 . 1 1 13 13 LEU HD23 H 1 0.641 0.020 . 2 . . . A 12 LEU HD23 . 17970 1 89 . 1 1 14 14 ASN H H 1 8.391 0.020 . 1 . . . A 13 ASN H . 17970 1 90 . 1 1 14 14 ASN HA H 1 4.551 0.020 . 1 . . . A 13 ASN HA . 17970 1 91 . 1 1 14 14 ASN HB2 H 1 2.349 0.020 . 2 . . . A 13 ASN HB2 . 17970 1 92 . 1 1 14 14 ASN HB3 H 1 2.254 0.020 . 2 . . . A 13 ASN HB3 . 17970 1 93 . 1 1 14 14 ASN HD21 H 1 6.588 0.020 . 1 . . . A 13 ASN HD21 . 17970 1 94 . 1 1 14 14 ASN HD22 H 1 7.124 0.020 . 1 . . . A 13 ASN HD22 . 17970 1 95 . 1 1 15 15 ASN H H 1 9.049 0.020 . 1 . . . A 14 ASN H . 17970 1 96 . 1 1 15 15 ASN HA H 1 4.226 0.020 . 1 . . . A 14 ASN HA . 17970 1 97 . 1 1 15 15 ASN HB2 H 1 1.232 0.020 . 2 . . . A 14 ASN HB2 . 17970 1 98 . 1 1 15 15 ASN HB3 H 1 0.182 0.020 . 2 . . . A 14 ASN HB3 . 17970 1 99 . 1 1 16 16 PHE H H 1 7.629 0.020 . 1 . . . A 15 PHE H . 17970 1 100 . 1 1 16 16 PHE HA H 1 4.319 0.020 . 1 . . . A 15 PHE HA . 17970 1 101 . 1 1 16 16 PHE HB2 H 1 2.959 0.020 . 2 . . . A 15 PHE HB2 . 17970 1 102 . 1 1 16 16 PHE HB3 H 1 2.697 0.020 . 2 . . . A 15 PHE HB3 . 17970 1 103 . 1 1 16 16 PHE HD1 H 1 7.109 0.020 . 1 . . . A 15 PHE HD1 . 17970 1 104 . 1 1 16 16 PHE HD2 H 1 7.109 0.020 . 1 . . . A 15 PHE HD2 . 17970 1 105 . 1 1 16 16 PHE HE1 H 1 7.043 0.020 . 1 . . . A 15 PHE HE1 . 17970 1 106 . 1 1 16 16 PHE HE2 H 1 7.043 0.020 . 1 . . . A 15 PHE HE2 . 17970 1 107 . 1 1 17 17 ARG H H 1 8.140 0.020 . 1 . . . A 16 ARG H . 17970 1 108 . 1 1 17 17 ARG HA H 1 3.972 0.020 . 1 . . . A 16 ARG HA . 17970 1 109 . 1 1 17 17 ARG HB2 H 1 1.505 0.020 . 2 . . . A 16 ARG HB2 . 17970 1 110 . 1 1 17 17 ARG HB3 H 1 1.413 0.020 . 2 . . . A 16 ARG HB3 . 17970 1 111 . 1 1 17 17 ARG HG2 H 1 0.920 0.020 . 2 . . . A 16 ARG HG2 . 17970 1 112 . 1 1 17 17 ARG HG3 H 1 0.772 0.020 . 2 . . . A 16 ARG HG3 . 17970 1 113 . 1 1 17 17 ARG HD2 H 1 2.789 0.020 . 1 . . . A 16 ARG HD2 . 17970 1 114 . 1 1 17 17 ARG HD3 H 1 2.789 0.020 . 1 . . . A 16 ARG HD3 . 17970 1 115 . 1 1 17 17 ARG HE H 1 7.075 0.020 . 1 . . . A 16 ARG HE . 17970 1 116 . 1 1 18 18 LYS H H 1 6.021 0.020 . 1 . . . A 17 LYS H . 17970 1 117 . 1 1 18 18 LYS HA H 1 4.007 0.020 . 1 . . . A 17 LYS HA . 17970 1 118 . 1 1 18 18 LYS HB2 H 1 1.799 0.020 . 2 . . . A 17 LYS HB2 . 17970 1 119 . 1 1 18 18 LYS HB3 H 1 1.566 0.020 . 2 . . . A 17 LYS HB3 . 17970 1 120 . 1 1 18 18 LYS HG2 H 1 1.105 0.020 . 1 . . . A 17 LYS HG2 . 17970 1 121 . 1 1 18 18 LYS HG3 H 1 1.105 0.020 . 1 . . . A 17 LYS HG3 . 17970 1 122 . 1 1 18 18 LYS HD2 H 1 1.523 0.020 . 1 . . . A 17 LYS HD2 . 17970 1 123 . 1 1 18 18 LYS HD3 H 1 1.523 0.020 . 1 . . . A 17 LYS HD3 . 17970 1 124 . 1 1 18 18 LYS HE2 H 1 2.758 0.020 . 1 . . . A 17 LYS HE2 . 17970 1 125 . 1 1 18 18 LYS HE3 H 1 2.758 0.020 . 1 . . . A 17 LYS HE3 . 17970 1 126 . 1 1 19 19 ARG H H 1 8.259 0.020 . 1 . . . A 18 ARG H . 17970 1 127 . 1 1 19 19 ARG HA H 1 4.170 0.020 . 1 . . . A 18 ARG HA . 17970 1 128 . 1 1 19 19 ARG HB2 H 1 2.092 0.020 . 2 . . . A 18 ARG HB2 . 17970 1 129 . 1 1 19 19 ARG HB3 H 1 2.013 0.020 . 2 . . . A 18 ARG HB3 . 17970 1 130 . 1 1 19 19 ARG HG2 H 1 1.838 0.020 . 2 . . . A 18 ARG HG2 . 17970 1 131 . 1 1 19 19 ARG HG3 H 1 1.789 0.020 . 2 . . . A 18 ARG HG3 . 17970 1 132 . 1 1 19 19 ARG HD2 H 1 3.402 0.020 . 2 . . . A 18 ARG HD2 . 17970 1 133 . 1 1 19 19 ARG HD3 H 1 3.338 0.020 . 2 . . . A 18 ARG HD3 . 17970 1 134 . 1 1 19 19 ARG HE H 1 7.288 0.020 . 1 . . . A 18 ARG HE . 17970 1 135 . 1 1 20 20 LEU H H 1 8.705 0.020 . 1 . . . A 19 LEU H . 17970 1 136 . 1 1 20 20 LEU HA H 1 4.146 0.020 . 1 . . . A 19 LEU HA . 17970 1 137 . 1 1 20 20 LEU HB2 H 1 1.527 0.020 . 1 . . . A 19 LEU HB2 . 17970 1 138 . 1 1 20 20 LEU HB3 H 1 1.527 0.020 . 1 . . . A 19 LEU HB3 . 17970 1 139 . 1 1 20 20 LEU HG H 1 1.328 0.020 . 1 . . . A 19 LEU HG . 17970 1 140 . 1 1 20 20 LEU HD11 H 1 0.774 0.020 . 2 . . . A 19 LEU HD11 . 17970 1 141 . 1 1 20 20 LEU HD12 H 1 0.774 0.020 . 2 . . . A 19 LEU HD12 . 17970 1 142 . 1 1 20 20 LEU HD13 H 1 0.774 0.020 . 2 . . . A 19 LEU HD13 . 17970 1 143 . 1 1 20 20 LEU HD21 H 1 0.634 0.020 . 2 . . . A 19 LEU HD21 . 17970 1 144 . 1 1 20 20 LEU HD22 H 1 0.634 0.020 . 2 . . . A 19 LEU HD22 . 17970 1 145 . 1 1 20 20 LEU HD23 H 1 0.634 0.020 . 2 . . . A 19 LEU HD23 . 17970 1 146 . 1 1 21 21 LYS H H 1 7.504 0.020 . 1 . . . A 20 LYS H . 17970 1 147 . 1 1 21 21 LYS HA H 1 4.959 0.020 . 1 . . . A 20 LYS HA . 17970 1 148 . 1 1 21 21 LYS HB2 H 1 1.415 0.020 . 1 . . . A 20 LYS HB2 . 17970 1 149 . 1 1 21 21 LYS HB3 H 1 1.415 0.020 . 1 . . . A 20 LYS HB3 . 17970 1 150 . 1 1 21 21 LYS HG2 H 1 1.173 0.020 . 1 . . . A 20 LYS HG2 . 17970 1 151 . 1 1 21 21 LYS HG3 H 1 1.173 0.020 . 1 . . . A 20 LYS HG3 . 17970 1 152 . 1 1 21 21 LYS HD2 H 1 1.233 0.020 . 1 . . . A 20 LYS HD2 . 17970 1 153 . 1 1 21 21 LYS HD3 H 1 1.233 0.020 . 1 . . . A 20 LYS HD3 . 17970 1 154 . 1 1 21 21 LYS HE2 H 1 2.536 0.020 . 1 . . . A 20 LYS HE2 . 17970 1 155 . 1 1 21 21 LYS HE3 H 1 2.536 0.020 . 1 . . . A 20 LYS HE3 . 17970 1 156 . 1 1 22 22 CYS H H 1 9.624 0.020 . 1 . . . A 21 CYS H . 17970 1 157 . 1 1 22 22 CYS HA H 1 3.943 0.020 . 1 . . . A 21 CYS HA . 17970 1 158 . 1 1 22 22 CYS HB2 H 1 3.067 0.020 . 2 . . . A 21 CYS HB2 . 17970 1 159 . 1 1 22 22 CYS HB3 H 1 2.967 0.020 . 2 . . . A 21 CYS HB3 . 17970 1 160 . 1 1 23 23 PHE H H 1 9.084 0.020 . 1 . . . A 22 PHE H . 17970 1 161 . 1 1 23 23 PHE HA H 1 3.959 0.020 . 1 . . . A 22 PHE HA . 17970 1 162 . 1 1 23 23 PHE HB2 H 1 2.907 0.020 . 2 . . . A 22 PHE HB2 . 17970 1 163 . 1 1 23 23 PHE HB3 H 1 2.468 0.020 . 2 . . . A 22 PHE HB3 . 17970 1 164 . 1 1 23 23 PHE HD1 H 1 6.829 0.020 . 1 . . . A 22 PHE HD1 . 17970 1 165 . 1 1 23 23 PHE HD2 H 1 6.829 0.020 . 1 . . . A 22 PHE HD2 . 17970 1 166 . 1 1 23 23 PHE HE1 H 1 7.066 0.020 . 1 . . . A 22 PHE HE1 . 17970 1 167 . 1 1 23 23 PHE HE2 H 1 7.066 0.020 . 1 . . . A 22 PHE HE2 . 17970 1 168 . 1 1 24 24 ARG H H 1 8.776 0.020 . 1 . . . A 23 ARG H . 17970 1 169 . 1 1 24 24 ARG HA H 1 4.048 0.020 . 1 . . . A 23 ARG HA . 17970 1 170 . 1 1 24 24 ARG HB2 H 1 2.036 0.020 . 2 . . . A 23 ARG HB2 . 17970 1 171 . 1 1 24 24 ARG HB3 H 1 1.471 0.020 . 2 . . . A 23 ARG HB3 . 17970 1 172 . 1 1 24 24 ARG HG2 H 1 1.364 0.020 . 2 . . . A 23 ARG HG2 . 17970 1 173 . 1 1 24 24 ARG HG3 H 1 1.323 0.020 . 2 . . . A 23 ARG HG3 . 17970 1 174 . 1 1 24 24 ARG HD2 H 1 3.138 0.020 . 2 . . . A 23 ARG HD2 . 17970 1 175 . 1 1 24 24 ARG HD3 H 1 2.986 0.020 . 2 . . . A 23 ARG HD3 . 17970 1 176 . 1 1 24 24 ARG HE H 1 7.232 0.020 . 1 . . . A 23 ARG HE . 17970 1 177 . 1 1 25 25 CYS H H 1 8.250 0.020 . 1 . . . A 24 CYS H . 17970 1 178 . 1 1 25 25 CYS HA H 1 4.725 0.020 . 1 . . . A 24 CYS HA . 17970 1 179 . 1 1 25 25 CYS HB2 H 1 3.036 0.020 . 2 . . . A 24 CYS HB2 . 17970 1 180 . 1 1 25 25 CYS HB3 H 1 2.398 0.020 . 2 . . . A 24 CYS HB3 . 17970 1 181 . 1 1 26 26 GLY H H 1 7.503 0.020 . 1 . . . A 25 GLY H . 17970 1 182 . 1 1 26 26 GLY HA2 H 1 4.017 0.020 . 2 . . . A 25 GLY HA2 . 17970 1 183 . 1 1 26 26 GLY HA3 H 1 3.611 0.020 . 2 . . . A 25 GLY HA3 . 17970 1 184 . 1 1 27 27 ALA H H 1 8.696 0.020 . 1 . . . A 26 ALA H . 17970 1 185 . 1 1 27 27 ALA HA H 1 4.088 0.020 . 1 . . . A 26 ALA HA . 17970 1 186 . 1 1 27 27 ALA HB1 H 1 1.409 0.020 . 1 . . . A 26 ALA HB1 . 17970 1 187 . 1 1 27 27 ALA HB2 H 1 1.409 0.020 . 1 . . . A 26 ALA HB2 . 17970 1 188 . 1 1 27 27 ALA HB3 H 1 1.409 0.020 . 1 . . . A 26 ALA HB3 . 17970 1 189 . 1 1 28 28 ASP H H 1 8.463 0.020 . 1 . . . A 27 ASP H . 17970 1 190 . 1 1 28 28 ASP HA H 1 4.398 0.020 . 1 . . . A 27 ASP HA . 17970 1 191 . 1 1 28 28 ASP HB2 H 1 2.376 0.020 . 2 . . . A 27 ASP HB2 . 17970 1 192 . 1 1 28 28 ASP HB3 H 1 2.242 0.020 . 2 . . . A 27 ASP HB3 . 17970 1 193 . 1 1 29 29 LYS H H 1 7.307 0.020 . 1 . . . A 28 LYS H . 17970 1 194 . 1 1 29 29 LYS HA H 1 2.508 0.020 . 1 . . . A 28 LYS HA . 17970 1 195 . 1 1 29 29 LYS HB2 H 1 0.481 0.020 . 1 . . . A 28 LYS HB2 . 17970 1 196 . 1 1 29 29 LYS HB3 H 1 0.481 0.020 . 1 . . . A 28 LYS HB3 . 17970 1 197 . 1 1 29 29 LYS HG2 H 1 0.138 0.020 . 2 . . . A 28 LYS HG2 . 17970 1 198 . 1 1 29 29 LYS HG3 H 1 -0.841 0.020 . 2 . . . A 28 LYS HG3 . 17970 1 199 . 1 1 29 29 LYS HD2 H 1 0.575 0.020 . 2 . . . A 28 LYS HD2 . 17970 1 200 . 1 1 29 29 LYS HD3 H 1 -0.228 0.020 . 2 . . . A 28 LYS HD3 . 17970 1 201 . 1 1 29 29 LYS HE2 H 1 2.035 0.020 . 2 . . . A 28 LYS HE2 . 17970 1 202 . 1 1 29 29 LYS HE3 H 1 0.350 0.020 . 2 . . . A 28 LYS HE3 . 17970 1 203 . 1 1 30 30 PHE H H 1 7.718 0.020 . 1 . . . A 29 PHE H . 17970 1 204 . 1 1 30 30 PHE HA H 1 4.298 0.020 . 1 . . . A 29 PHE HA . 17970 1 205 . 1 1 30 30 PHE HB2 H 1 2.912 0.020 . 2 . . . A 29 PHE HB2 . 17970 1 206 . 1 1 30 30 PHE HB3 H 1 2.779 0.020 . 2 . . . A 29 PHE HB3 . 17970 1 207 . 1 1 30 30 PHE HD1 H 1 7.066 0.020 . 1 . . . A 29 PHE HD1 . 17970 1 208 . 1 1 30 30 PHE HD2 H 1 7.066 0.020 . 1 . . . A 29 PHE HD2 . 17970 1 209 . 1 1 30 30 PHE HE1 H 1 7.116 0.020 . 1 . . . A 29 PHE HE1 . 17970 1 210 . 1 1 30 30 PHE HE2 H 1 7.116 0.020 . 1 . . . A 29 PHE HE2 . 17970 1 211 . 1 1 31 31 ASP H H 1 7.835 0.020 . 1 . . . A 30 ASP H . 17970 1 212 . 1 1 31 31 ASP HA H 1 4.287 0.020 . 1 . . . A 30 ASP HA . 17970 1 213 . 1 1 31 31 ASP HB2 H 1 2.370 0.020 . 1 . . . A 30 ASP HB2 . 17970 1 214 . 1 1 31 31 ASP HB3 H 1 2.370 0.020 . 1 . . . A 30 ASP HB3 . 17970 1 stop_ save_