data_17716 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17716 _Entry.Title ; Structure of Cu(I)Cu(II)-CopK from Cupriavidus metallidurans CH34 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-06-16 _Entry.Accession_date 2011-06-16 _Entry.Last_release_date . _Entry.Original_release_date . _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 Mark Hinds . G. . 17716 2 Zhiguang Xiao . . . 17716 3 'Lee Xin' Chong . . . 17716 4 Anthony Wedd . G. . 17716 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' . 17716 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'binding cooperativity' . 17716 'copper protein' . 17716 'copper resistance' . 17716 'copper transport' . 17716 'protein structure' . 17716 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17716 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 252 17716 '15N chemical shifts' 68 17716 '1H chemical shifts' 400 17716 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 2 . . 2012-02-17 2011-06-16 update BMRB 'update entry citation' 17716 1 . . 2011-10-12 2011-06-16 original author 'original release' 17716 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LEL 'BMRB Entry Tracking System' 17716 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17716 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21936507 _Citation.Full_citation . _Citation.Title 'Molecular basis of the cooperative binding of Cu(I) and Cu(II) to the CopK protein from Cupriavidus metallidurans CH34.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 50 _Citation.Journal_issue 43 _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 9237 _Citation.Page_last 9247 _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 Miriam-Rose Ash . . . 17716 1 2 'Lee Xin' Chong . . . 17716 1 3 Megan Maher . J. . 17716 1 4 Mark Hinds . G. . 17716 1 5 Zhiguang Xiao . . . 17716 1 6 Anthony Wedd . G. . 17716 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17716 _Assembly.ID 1 _Assembly.Name Cu(I)Cu(II)-CopK _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 Cu(I)Cu(II)-CopK 1 $Cu(I)Cu(II)-CopK A . yes native no no . . . 17716 1 2 'COPPER (I) ION' 2 $CU1 B . no native no no . . . 17716 1 3 CU2 3 $CU C . no native no no . . . 17716 1 4 water 4 $HOH D . no native no no . . . 17716 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cu(I)Cu(II)-CopK _Entity.Sf_category entity _Entity.Sf_framecode Cu(I)Cu(II)-CopK _Entity.Entry_ID 17716 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Cu(I)Cu(II)-CopK _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 ; VDMSNVVKTYDLQDGSKVHV FKDGKMGMENKFGKSMNMPE GKVMETRDGTKIIMKGNEIF RLDEALRKGHSEGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1-74 _Entity.Polymer_author_seq_details '1-74 represent the processed form of the protein found in the periplasim' _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment CopK _Entity.Mutation 'residues 1-20 of CopK (Q58AD3, UNIPROT) represent a signal sequence that is the processed form of the protein of full length 94 residues. Residues 21-94 are renumbered 1-74 here.' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8294.617 _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 15655 . CopK . . . . . 100.00 74 100.00 100.00 3.73e-44 . . . . 17716 1 2 no BMRB 16408 . "periplasmic CopK protein" . . . . . 100.00 74 100.00 100.00 3.73e-44 . . . . 17716 1 3 no PDB 2K0Q . "Solution Structure Of Copk, A Periplasmic Protein Involved In Copper Resistance In Cupriavidus Metallidurans Ch34" . . . . . 100.00 74 100.00 100.00 3.73e-44 . . . . 17716 1 4 no PDB 2KM0 . "Cu(I)-Bound Copk" . . . . . 100.00 74 100.00 100.00 3.73e-44 . . . . 17716 1 5 no PDB 2LEL . "Structure Of Cu(I)cu(Ii)-Copk From Cupriavidus Metallidurans Ch34" . . . . . 100.00 74 100.00 100.00 3.73e-44 . . . . 17716 1 6 no PDB 3DSO . "Crystal Structure Of Cu(I) Bound Copper Resistance Protein Copk" . . . . . 100.00 74 100.00 100.00 3.73e-44 . . . . 17716 1 7 no PDB 3DSP . "Crystal Structure Of Apo Copper Resistance Protein Copk" . . . . . 100.00 74 100.00 100.00 3.73e-44 . . . . 17716 1 8 no PDB 3N7D . "Crystal Structure Of Copk Bound To Cu(I) And Cu(Ii)" . . . . . 100.00 74 100.00 100.00 3.73e-44 . . . . 17716 1 9 no PDB 3N7E . "Crystal Structure Of Copk Bound To Cu(Ii)" . . . . . 100.00 74 100.00 100.00 3.73e-44 . . . . 17716 1 10 no EMBL CAI11334 . "hypothetical protein [Cupriavidus metallidurans CH34]" . . . . . 100.00 94 100.00 100.00 5.84e-45 . . . . 17716 1 11 no GB ABF12967 . "CopK Cu(I) binding protein [Cupriavidus metallidurans CH34]" . . . . . 100.00 94 100.00 100.00 5.84e-45 . . . . 17716 1 12 no GB EKZ95342 . "hypothetical protein D769_30839 [Cupriavidus sp. HMR-1]" . . . . . 100.00 94 100.00 100.00 5.84e-45 . . . . 17716 1 13 no REF WP_008652571 . "MULTISPECIES: copper resistance protein K [Cupriavidus]" . . . . . 100.00 94 100.00 100.00 5.84e-45 . . . . 17716 1 14 no REF YP_145685 . "hypothetical protein pMOL30_153 [Cupriavidus metallidurans CH34]" . . . . . 100.00 94 100.00 100.00 5.84e-45 . . . . 17716 1 15 no SP Q58AD3 . "RecName: Full=Copper resistance protein K; Flags: Precursor" . . . . . 100.00 94 100.00 100.00 5.84e-45 . . . . 17716 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 . VAL . 17716 1 2 . ASP . 17716 1 3 . MET . 17716 1 4 . SER . 17716 1 5 . ASN . 17716 1 6 . VAL . 17716 1 7 . VAL . 17716 1 8 . LYS . 17716 1 9 . THR . 17716 1 10 . TYR . 17716 1 11 . ASP . 17716 1 12 . LEU . 17716 1 13 . GLN . 17716 1 14 . ASP . 17716 1 15 . GLY . 17716 1 16 . SER . 17716 1 17 . LYS . 17716 1 18 . VAL . 17716 1 19 . HIS . 17716 1 20 . VAL . 17716 1 21 . PHE . 17716 1 22 . LYS . 17716 1 23 . ASP . 17716 1 24 . GLY . 17716 1 25 . LYS . 17716 1 26 . MET . 17716 1 27 . GLY . 17716 1 28 . MET . 17716 1 29 . GLU . 17716 1 30 . ASN . 17716 1 31 . LYS . 17716 1 32 . PHE . 17716 1 33 . GLY . 17716 1 34 . LYS . 17716 1 35 . SER . 17716 1 36 . MET . 17716 1 37 . ASN . 17716 1 38 . MET . 17716 1 39 . PRO . 17716 1 40 . GLU . 17716 1 41 . GLY . 17716 1 42 . LYS . 17716 1 43 . VAL . 17716 1 44 . MET . 17716 1 45 . GLU . 17716 1 46 . THR . 17716 1 47 . ARG . 17716 1 48 . ASP . 17716 1 49 . GLY . 17716 1 50 . THR . 17716 1 51 . LYS . 17716 1 52 . ILE . 17716 1 53 . ILE . 17716 1 54 . MET . 17716 1 55 . LYS . 17716 1 56 . GLY . 17716 1 57 . ASN . 17716 1 58 . GLU . 17716 1 59 . ILE . 17716 1 60 . PHE . 17716 1 61 . ARG . 17716 1 62 . LEU . 17716 1 63 . ASP . 17716 1 64 . GLU . 17716 1 65 . ALA . 17716 1 66 . LEU . 17716 1 67 . ARG . 17716 1 68 . LYS . 17716 1 69 . GLY . 17716 1 70 . HIS . 17716 1 71 . SER . 17716 1 72 . GLU . 17716 1 73 . GLY . 17716 1 74 . GLY . 17716 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 . VAL 1 1 17716 1 . ASP 2 2 17716 1 . MET 3 3 17716 1 . SER 4 4 17716 1 . ASN 5 5 17716 1 . VAL 6 6 17716 1 . VAL 7 7 17716 1 . LYS 8 8 17716 1 . THR 9 9 17716 1 . TYR 10 10 17716 1 . ASP 11 11 17716 1 . LEU 12 12 17716 1 . GLN 13 13 17716 1 . ASP 14 14 17716 1 . GLY 15 15 17716 1 . SER 16 16 17716 1 . LYS 17 17 17716 1 . VAL 18 18 17716 1 . HIS 19 19 17716 1 . VAL 20 20 17716 1 . PHE 21 21 17716 1 . LYS 22 22 17716 1 . ASP 23 23 17716 1 . GLY 24 24 17716 1 . LYS 25 25 17716 1 . MET 26 26 17716 1 . GLY 27 27 17716 1 . MET 28 28 17716 1 . GLU 29 29 17716 1 . ASN 30 30 17716 1 . LYS 31 31 17716 1 . PHE 32 32 17716 1 . GLY 33 33 17716 1 . LYS 34 34 17716 1 . SER 35 35 17716 1 . MET 36 36 17716 1 . ASN 37 37 17716 1 . MET 38 38 17716 1 . PRO 39 39 17716 1 . GLU 40 40 17716 1 . GLY 41 41 17716 1 . LYS 42 42 17716 1 . VAL 43 43 17716 1 . MET 44 44 17716 1 . GLU 45 45 17716 1 . THR 46 46 17716 1 . ARG 47 47 17716 1 . ASP 48 48 17716 1 . GLY 49 49 17716 1 . THR 50 50 17716 1 . LYS 51 51 17716 1 . ILE 52 52 17716 1 . ILE 53 53 17716 1 . MET 54 54 17716 1 . LYS 55 55 17716 1 . GLY 56 56 17716 1 . ASN 57 57 17716 1 . GLU 58 58 17716 1 . ILE 59 59 17716 1 . PHE 60 60 17716 1 . ARG 61 61 17716 1 . LEU 62 62 17716 1 . ASP 63 63 17716 1 . GLU 64 64 17716 1 . ALA 65 65 17716 1 . LEU 66 66 17716 1 . ARG 67 67 17716 1 . LYS 68 68 17716 1 . GLY 69 69 17716 1 . HIS 70 70 17716 1 . SER 71 71 17716 1 . GLU 72 72 17716 1 . GLY 73 73 17716 1 . GLY 74 74 17716 1 stop_ save_ save_CU1 _Entity.Sf_category entity _Entity.Sf_framecode CU1 _Entity.Entry_ID 17716 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CU1 _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 CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _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 . CU1 . 17716 2 stop_ save_ save_CU _Entity.Sf_category entity _Entity.Sf_framecode CU _Entity.Entry_ID 17716 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CU _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 CU _Entity.Nonpolymer_comp_label $chem_comp_CU _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 . CU . 17716 3 stop_ save_ save_HOH _Entity.Sf_category entity _Entity.Sf_framecode HOH _Entity.Entry_ID 17716 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name HOH _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 HOH _Entity.Nonpolymer_comp_label $chem_comp_HOH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _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 . HOH . 17716 4 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 17716 _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 $Cu(I)Cu(II)-CopK . 266264 organism . 'Cupriavidus metallidurans' 'Cupriavidus metallidurans' . . Bacteria . Cupriavidus metallidurans CH34 . . . . . . . . . . . . . . . . . . . . 17716 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 17716 _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 $Cu(I)Cu(II)-CopK . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pCX07 . . . . . . 17716 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 17716 _Chem_comp.ID CU1 _Chem_comp.Provenance . _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CU1 _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 CU1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _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 Jun 16 09:59:28 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 [Cu+] SMILES ACDLabs 10.04 17716 CU1 [Cu+] SMILES CACTVS 3.341 17716 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 17716 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 17716 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17716 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 17716 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 17716 CU1 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 copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 17716 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17716 CU1 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 CU . CU . . CU . . N 1 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17716 CU1 stop_ save_ save_chem_comp_CU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU _Chem_comp.Entry_ID 17716 _Chem_comp.ID CU _Chem_comp.Provenance . _Chem_comp.Name 'COPPER (II) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CU _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 CU _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 Cu _Chem_comp.Formula_weight 63.546 _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 Jun 16 10:00:33 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Cu++] SMILES CACTVS 3.341 17716 CU [Cu++] SMILES_CANONICAL CACTVS 3.341 17716 CU [Cu+2] SMILES ACDLabs 10.04 17716 CU [Cu+2] SMILES 'OpenEye OEToolkits' 1.5.0 17716 CU [Cu+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17716 CU InChI=1S/Cu/q+2 InChI InChI 1.03 17716 CU JPVYNHNXODAKFH-UHFFFAOYSA-N InChIKey InChI 1.03 17716 CU 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 copper(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 17716 CU 'copper(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17716 CU 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 CU . CU . . CU . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17716 CU stop_ save_ save_chem_comp_HOH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HOH _Chem_comp.Entry_ID 17716 _Chem_comp.ID HOH _Chem_comp.Provenance . _Chem_comp.Name WATER _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HOH _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 MTO _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HOH _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 O' _Chem_comp.Formula_weight 18.015 _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 1NHE _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 Tue Jul 5 16:27:03 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/H2O/h1H2 InChI InChI 1.03 17716 HOH O SMILES ACDLabs 10.04 17716 HOH O SMILES CACTVS 3.341 17716 HOH O SMILES 'OpenEye OEToolkits' 1.5.0 17716 HOH O SMILES_CANONICAL CACTVS 3.341 17716 HOH O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17716 HOH XLYOFNOQVPJJNP-UHFFFAOYSA-N InChIKey InChI 1.03 17716 HOH 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 oxidane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17716 HOH water 'SYSTEMATIC NAME' ACDLabs 10.04 17716 HOH 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 O . O . . O . . N 0 . . . . no no . . . . -23.107 . 18.401 . -21.626 . -0.064 0.000 0.000 1 . 17716 HOH H1 . H1 . . H . . N 0 . . . . no no . . . . -22.157 . 18.401 . -21.626 . 0.512 0.000 -0.776 2 . 17716 HOH H2 . H2 . . H . . N 0 . . . . no no . . . . -23.424 . 18.401 . -20.730 . 0.512 0.000 0.776 3 . 17716 HOH 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 O H1 no N 1 . 17716 HOH 2 . SING O H2 no N 2 . 17716 HOH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17716 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Cu(I)Cu(II)-CopK 'natural abundance' . . 1 $Cu(I)Cu(II)-CopK . . 1.5 . . mM . . . . 17716 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17716 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17716 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17716 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Cu(I)Cu(II)-CopK '[U-100% 13C; U-100% 15N]' . . 1 $Cu(I)Cu(II)-CopK . . 1.0 . . mM . . . . 17716 2 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17716 2 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17716 2 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 17716 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'NMR spectra were acquired at pH 6.7, 50 mM potassium phosphate buffer with 0.04% sodium azide' 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' 100 . mM 17716 1 pH 6.7 . pH 17716 1 pressure 1 . atm 17716 1 temperature 298 . K 17716 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17716 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17716 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17716 1 processing 17716 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17716 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17716 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17716 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17716 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17716 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17716 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17716 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17716 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17716 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17716 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17716 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17716 5 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 17716 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17716 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17716 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17716 _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 . 800 . . . 17716 1 2 spectrometer_2 Bruker Avance . 600 . . . 17716 1 3 spectrometer_3 Bruker Avance . 500 . . . 17716 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 17716 _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-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17716 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17716 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17716 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17716 1 5 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17716 1 6 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17716 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17716 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17716 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17716 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17716 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17716 1 12 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17716 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 17716 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17716 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17716 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17716 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 17716 _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 9 '3D 1H-13C NOESY' . . . 17716 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 VAL CA C 13 61.164 0.000 . 1 . . . A 1 VAL CA . 17716 1 2 . 1 1 2 2 ASP H H 1 8.582 0.000 . 1 . . . A 2 ASP H . 17716 1 3 . 1 1 2 2 ASP CA C 13 55.038 0.000 . 1 . . . A 2 ASP CA . 17716 1 4 . 1 1 2 2 ASP N N 15 117.290 0.000 . 1 . . . A 2 ASP N . 17716 1 5 . 1 1 3 3 MET H H 1 8.539 0.000 . 1 . . . A 3 MET H . 17716 1 6 . 1 1 3 3 MET CA C 13 58.045 0.000 . 1 . . . A 3 MET CA . 17716 1 7 . 1 1 3 3 MET N N 15 117.021 0.000 . 1 . . . A 3 MET N . 17716 1 8 . 1 1 4 4 SER H H 1 8.699 0.000 . 1 . . . A 4 SER H . 17716 1 9 . 1 1 4 4 SER C C 13 176.458 0.000 . 1 . . . A 4 SER C . 17716 1 10 . 1 1 4 4 SER CA C 13 59.826 0.000 . 1 . . . A 4 SER CA . 17716 1 11 . 1 1 4 4 SER N N 15 121.274 0.000 . 1 . . . A 4 SER N . 17716 1 12 . 1 1 5 5 ASN H H 1 8.125 0.000 . 1 . . . A 5 ASN H . 17716 1 13 . 1 1 5 5 ASN CA C 13 53.214 0.000 . 1 . . . A 5 ASN CA . 17716 1 14 . 1 1 5 5 ASN N N 15 115.377 0.000 . 1 . . . A 5 ASN N . 17716 1 15 . 1 1 6 6 VAL H H 1 7.572 0.000 . 1 . . . A 6 VAL H . 17716 1 16 . 1 1 6 6 VAL C C 13 175.755 0.000 . 1 . . . A 6 VAL C . 17716 1 17 . 1 1 6 6 VAL CA C 13 63.534 0.000 . 1 . . . A 6 VAL CA . 17716 1 18 . 1 1 6 6 VAL N N 15 121.274 0.000 . 1 . . . A 6 VAL N . 17716 1 19 . 1 1 7 7 VAL H H 1 8.572 0.000 . 1 . . . A 7 VAL H . 17716 1 20 . 1 1 7 7 VAL HA H 1 4.296 0.000 . 1 . . . A 7 VAL HA . 17716 1 21 . 1 1 7 7 VAL HB H 1 2.060 0.000 . 1 . . . A 7 VAL HB . 17716 1 22 . 1 1 7 7 VAL HG11 H 1 0.709 0.000 . . . . . A 7 VAL HG11 . 17716 1 23 . 1 1 7 7 VAL HG12 H 1 0.709 0.000 . . . . . A 7 VAL HG12 . 17716 1 24 . 1 1 7 7 VAL HG13 H 1 0.709 0.000 . . . . . A 7 VAL HG13 . 17716 1 25 . 1 1 7 7 VAL HG21 H 1 0.831 0.000 . . . . . A 7 VAL HG21 . 17716 1 26 . 1 1 7 7 VAL HG22 H 1 0.831 0.000 . . . . . A 7 VAL HG22 . 17716 1 27 . 1 1 7 7 VAL HG23 H 1 0.831 0.000 . . . . . A 7 VAL HG23 . 17716 1 28 . 1 1 7 7 VAL C C 13 175.602 0.000 . 1 . . . A 7 VAL C . 17716 1 29 . 1 1 7 7 VAL CA C 13 63.725 0.000 . 1 . . . A 7 VAL CA . 17716 1 30 . 1 1 7 7 VAL CB C 13 32.784 0.000 . 1 . . . A 7 VAL CB . 17716 1 31 . 1 1 7 7 VAL CG1 C 13 18.733 0.000 . 2 . . . A 7 VAL CG1 . 17716 1 32 . 1 1 7 7 VAL CG2 C 13 21.640 0.000 . 2 . . . A 7 VAL CG2 . 17716 1 33 . 1 1 7 7 VAL N N 15 125.259 0.000 . 1 . . . A 7 VAL N . 17716 1 34 . 1 1 8 8 LYS H H 1 7.437 0.000 . 1 . . . A 8 LYS H . 17716 1 35 . 1 1 8 8 LYS HA H 1 4.338 0.000 . 1 . . . A 8 LYS HA . 17716 1 36 . 1 1 8 8 LYS HB2 H 1 1.583 0.000 . 2 . . . A 8 LYS HB2 . 17716 1 37 . 1 1 8 8 LYS HB3 H 1 1.414 0.000 . 2 . . . A 8 LYS HB3 . 17716 1 38 . 1 1 8 8 LYS HG2 H 1 1.038 0.000 . 2 . . . A 8 LYS HG2 . 17716 1 39 . 1 1 8 8 LYS HG3 H 1 0.916 0.000 . 2 . . . A 8 LYS HG3 . 17716 1 40 . 1 1 8 8 LYS HD2 H 1 1.530 0.000 . 2 . . . A 8 LYS HD2 . 17716 1 41 . 1 1 8 8 LYS HD3 H 1 1.530 0.000 . 2 . . . A 8 LYS HD3 . 17716 1 42 . 1 1 8 8 LYS HE2 H 1 2.722 0.000 . 2 . . . A 8 LYS HE2 . 17716 1 43 . 1 1 8 8 LYS HE3 H 1 2.585 0.000 . 2 . . . A 8 LYS HE3 . 17716 1 44 . 1 1 8 8 LYS C C 13 172.743 0.000 . 1 . . . A 8 LYS C . 17716 1 45 . 1 1 8 8 LYS CA C 13 55.507 0.000 . 1 . . . A 8 LYS CA . 17716 1 46 . 1 1 8 8 LYS CB C 13 36.176 0.000 . 1 . . . A 8 LYS CB . 17716 1 47 . 1 1 8 8 LYS CG C 13 24.548 0.000 . 1 . . . A 8 LYS CG . 17716 1 48 . 1 1 8 8 LYS CD C 13 28.908 0.000 . 1 . . . A 8 LYS CD . 17716 1 49 . 1 1 8 8 LYS CE C 13 41.990 0.000 . 1 . . . A 8 LYS CE . 17716 1 50 . 1 1 8 8 LYS N N 15 121.875 0.000 . 1 . . . A 8 LYS N . 17716 1 51 . 1 1 9 9 THR H H 1 8.041 0.000 . 1 . . . A 9 THR H . 17716 1 52 . 1 1 9 9 THR HA H 1 5.106 0.000 . 1 . . . A 9 THR HA . 17716 1 53 . 1 1 9 9 THR HB H 1 3.505 0.000 . 1 . . . A 9 THR HB . 17716 1 54 . 1 1 9 9 THR HG21 H 1 0.933 0.000 . . . . . A 9 THR HG21 . 17716 1 55 . 1 1 9 9 THR HG22 H 1 0.933 0.000 . . . . . A 9 THR HG22 . 17716 1 56 . 1 1 9 9 THR HG23 H 1 0.933 0.000 . . . . . A 9 THR HG23 . 17716 1 57 . 1 1 9 9 THR C C 13 173.660 0.000 . 1 . . . A 9 THR C . 17716 1 58 . 1 1 9 9 THR CA C 13 61.928 0.000 . 1 . . . A 9 THR CA . 17716 1 59 . 1 1 9 9 THR CB C 13 71.703 0.000 . 1 . . . A 9 THR CB . 17716 1 60 . 1 1 9 9 THR CG2 C 13 21.716 0.000 . 1 . . . A 9 THR CG2 . 17716 1 61 . 1 1 9 9 THR N N 15 121.187 0.000 . 1 . . . A 9 THR N . 17716 1 62 . 1 1 10 10 TYR H H 1 9.078 0.000 . 1 . . . A 10 TYR H . 17716 1 63 . 1 1 10 10 TYR HA H 1 4.786 0.000 . 1 . . . A 10 TYR HA . 17716 1 64 . 1 1 10 10 TYR HB2 H 1 2.633 0.000 . 2 . . . A 10 TYR HB2 . 17716 1 65 . 1 1 10 10 TYR HB3 H 1 2.575 0.000 . 2 . . . A 10 TYR HB3 . 17716 1 66 . 1 1 10 10 TYR HD1 H 1 6.935 0.000 . 3 . . . A 10 TYR HD1 . 17716 1 67 . 1 1 10 10 TYR HD2 H 1 6.935 0.000 . 3 . . . A 10 TYR HD2 . 17716 1 68 . 1 1 10 10 TYR HE1 H 1 6.675 0.000 . 3 . . . A 10 TYR HE1 . 17716 1 69 . 1 1 10 10 TYR HE2 H 1 6.675 0.000 . 3 . . . A 10 TYR HE2 . 17716 1 70 . 1 1 10 10 TYR C C 13 174.684 0.000 . 1 . . . A 10 TYR C . 17716 1 71 . 1 1 10 10 TYR CA C 13 56.348 0.000 . 1 . . . A 10 TYR CA . 17716 1 72 . 1 1 10 10 TYR CB C 13 40.274 0.000 . 1 . . . A 10 TYR CB . 17716 1 73 . 1 1 10 10 TYR CD1 C 13 133.045 0.000 . 3 . . . A 10 TYR CD1 . 17716 1 74 . 1 1 10 10 TYR CD2 C 13 133.045 0.000 . 3 . . . A 10 TYR CD2 . 17716 1 75 . 1 1 10 10 TYR CE1 C 13 117.551 0.000 . 3 . . . A 10 TYR CE1 . 17716 1 76 . 1 1 10 10 TYR CE2 C 13 117.551 0.000 . 3 . . . A 10 TYR CE2 . 17716 1 77 . 1 1 10 10 TYR N N 15 123.795 0.000 . 1 . . . A 10 TYR N . 17716 1 78 . 1 1 11 11 ASP H H 1 8.814 0.000 . 1 . . . A 11 ASP H . 17716 1 79 . 1 1 11 11 ASP HA H 1 4.755 0.000 . 1 . . . A 11 ASP HA . 17716 1 80 . 1 1 11 11 ASP HB2 H 1 2.655 0.000 . 2 . . . A 11 ASP HB2 . 17716 1 81 . 1 1 11 11 ASP HB3 H 1 2.526 0.000 . 2 . . . A 11 ASP HB3 . 17716 1 82 . 1 1 11 11 ASP C C 13 176.137 0.000 . 1 . . . A 11 ASP C . 17716 1 83 . 1 1 11 11 ASP CA C 13 54.666 0.000 . 1 . . . A 11 ASP CA . 17716 1 84 . 1 1 11 11 ASP CB C 13 41.695 0.000 . 1 . . . A 11 ASP CB . 17716 1 85 . 1 1 11 11 ASP N N 15 123.002 0.000 . 1 . . . A 11 ASP N . 17716 1 86 . 1 1 12 12 LEU H H 1 8.606 0.000 . 1 . . . A 12 LEU H . 17716 1 87 . 1 1 12 12 LEU HA H 1 4.807 0.000 . 1 . . . A 12 LEU HA . 17716 1 88 . 1 1 12 12 LEU HB2 H 1 1.890 0.000 . 2 . . . A 12 LEU HB2 . 17716 1 89 . 1 1 12 12 LEU HB3 H 1 1.553 0.000 . 2 . . . A 12 LEU HB3 . 17716 1 90 . 1 1 12 12 LEU HG H 1 1.527 0.000 . 1 . . . A 12 LEU HG . 17716 1 91 . 1 1 12 12 LEU HD11 H 1 0.516 0.000 . . . . . A 12 LEU HD11 . 17716 1 92 . 1 1 12 12 LEU HD12 H 1 0.516 0.000 . . . . . A 12 LEU HD12 . 17716 1 93 . 1 1 12 12 LEU HD13 H 1 0.516 0.000 . . . . . A 12 LEU HD13 . 17716 1 94 . 1 1 12 12 LEU HD21 H 1 0.789 0.000 . . . . . A 12 LEU HD21 . 17716 1 95 . 1 1 12 12 LEU HD22 H 1 0.789 0.000 . . . . . A 12 LEU HD22 . 17716 1 96 . 1 1 12 12 LEU HD23 H 1 0.789 0.000 . . . . . A 12 LEU HD23 . 17716 1 97 . 1 1 12 12 LEU C C 13 179.072 0.000 . 1 . . . A 12 LEU C . 17716 1 98 . 1 1 12 12 LEU CA C 13 53.940 0.000 . 1 . . . A 12 LEU CA . 17716 1 99 . 1 1 12 12 LEU CB C 13 40.984 0.000 . 1 . . . A 12 LEU CB . 17716 1 100 . 1 1 12 12 LEU CG C 13 27.560 0.000 . 1 . . . A 12 LEU CG . 17716 1 101 . 1 1 12 12 LEU CD1 C 13 23.058 0.000 . 2 . . . A 12 LEU CD1 . 17716 1 102 . 1 1 12 12 LEU CD2 C 13 26.612 0.000 . 2 . . . A 12 LEU CD2 . 17716 1 103 . 1 1 12 12 LEU N N 15 121.896 0.000 . 1 . . . A 12 LEU N . 17716 1 104 . 1 1 13 13 GLN H H 1 8.360 0.000 . 1 . . . A 13 GLN H . 17716 1 105 . 1 1 13 13 GLN HA H 1 3.977 0.000 . 1 . . . A 13 GLN HA . 17716 1 106 . 1 1 13 13 GLN HB2 H 1 2.006 0.000 . 2 . . . A 13 GLN HB2 . 17716 1 107 . 1 1 13 13 GLN HB3 H 1 1.923 0.000 . 2 . . . A 13 GLN HB3 . 17716 1 108 . 1 1 13 13 GLN HG2 H 1 2.338 0.000 . 2 . . . A 13 GLN HG2 . 17716 1 109 . 1 1 13 13 GLN HG3 H 1 2.273 0.000 . 2 . . . A 13 GLN HG3 . 17716 1 110 . 1 1 13 13 GLN HE21 H 1 6.719 0.000 . 2 . . . A 13 GLN HE21 . 17716 1 111 . 1 1 13 13 GLN HE22 H 1 7.323 0.000 . 2 . . . A 13 GLN HE22 . 17716 1 112 . 1 1 13 13 GLN C C 13 175.923 0.000 . 1 . . . A 13 GLN C . 17716 1 113 . 1 1 13 13 GLN CA C 13 58.488 0.000 . 1 . . . A 13 GLN CA . 17716 1 114 . 1 1 13 13 GLN CB C 13 28.270 0.000 . 1 . . . A 13 GLN CB . 17716 1 115 . 1 1 13 13 GLN CG C 13 33.009 0.000 . 1 . . . A 13 GLN CG . 17716 1 116 . 1 1 13 13 GLN N N 15 119.615 0.000 . 1 . . . A 13 GLN N . 17716 1 117 . 1 1 13 13 GLN NE2 N 15 110.490 0.000 . 1 . . . A 13 GLN NE2 . 17716 1 118 . 1 1 14 14 ASP H H 1 7.843 0.000 . 1 . . . A 14 ASP H . 17716 1 119 . 1 1 14 14 ASP HA H 1 4.487 0.000 . 1 . . . A 14 ASP HA . 17716 1 120 . 1 1 14 14 ASP HB2 H 1 3.037 0.000 . 2 . . . A 14 ASP HB2 . 17716 1 121 . 1 1 14 14 ASP HB3 H 1 2.561 0.000 . 2 . . . A 14 ASP HB3 . 17716 1 122 . 1 1 14 14 ASP C C 13 177.161 0.000 . 1 . . . A 14 ASP C . 17716 1 123 . 1 1 14 14 ASP CA C 13 53.405 0.000 . 1 . . . A 14 ASP CA . 17716 1 124 . 1 1 14 14 ASP CB C 13 39.879 0.000 . 1 . . . A 14 ASP CB . 17716 1 125 . 1 1 14 14 ASP N N 15 115.289 0.000 . 1 . . . A 14 ASP N . 17716 1 126 . 1 1 15 15 GLY H H 1 7.799 0.000 . 1 . . . A 15 GLY H . 17716 1 127 . 1 1 15 15 GLY HA2 H 1 4.267 0.000 . 2 . . . A 15 GLY HA2 . 17716 1 128 . 1 1 15 15 GLY HA3 H 1 3.743 0.000 . 2 . . . A 15 GLY HA3 . 17716 1 129 . 1 1 15 15 GLY C C 13 174.333 0.000 . 1 . . . A 15 GLY C . 17716 1 130 . 1 1 15 15 GLY CA C 13 45.188 0.000 . 1 . . . A 15 GLY CA . 17716 1 131 . 1 1 15 15 GLY N N 15 107.917 0.000 . 1 . . . A 15 GLY N . 17716 1 132 . 1 1 16 16 SER H H 1 7.927 0.000 . 1 . . . A 16 SER H . 17716 1 133 . 1 1 16 16 SER HA H 1 4.405 0.000 . 1 . . . A 16 SER HA . 17716 1 134 . 1 1 16 16 SER HB2 H 1 4.068 0.000 . 2 . . . A 16 SER HB2 . 17716 1 135 . 1 1 16 16 SER HB3 H 1 3.822 0.000 . 2 . . . A 16 SER HB3 . 17716 1 136 . 1 1 16 16 SER C C 13 172.146 0.000 . 1 . . . A 16 SER C . 17716 1 137 . 1 1 16 16 SER CA C 13 58.450 0.000 . 1 . . . A 16 SER CA . 17716 1 138 . 1 1 16 16 SER CB C 13 64.517 0.000 . 1 . . . A 16 SER CB . 17716 1 139 . 1 1 16 16 SER N N 15 116.054 0.000 . 1 . . . A 16 SER N . 17716 1 140 . 1 1 17 17 LYS H H 1 9.127 0.000 . 1 . . . A 17 LYS H . 17716 1 141 . 1 1 17 17 LYS HA H 1 5.183 0.000 . 1 . . . A 17 LYS HA . 17716 1 142 . 1 1 17 17 LYS HB2 H 1 1.221 0.000 . 2 . . . A 17 LYS HB2 . 17716 1 143 . 1 1 17 17 LYS HB3 H 1 1.174 0.000 . 2 . . . A 17 LYS HB3 . 17716 1 144 . 1 1 17 17 LYS HG2 H 1 1.367 0.000 . 2 . . . A 17 LYS HG2 . 17716 1 145 . 1 1 17 17 LYS HG3 H 1 1.234 0.000 . 2 . . . A 17 LYS HG3 . 17716 1 146 . 1 1 17 17 LYS HD2 H 1 1.479 0.000 . 2 . . . A 17 LYS HD2 . 17716 1 147 . 1 1 17 17 LYS HD3 H 1 1.479 0.000 . 2 . . . A 17 LYS HD3 . 17716 1 148 . 1 1 17 17 LYS HE2 H 1 2.919 0.000 . 2 . . . A 17 LYS HE2 . 17716 1 149 . 1 1 17 17 LYS HE3 H 1 2.919 0.000 . 2 . . . A 17 LYS HE3 . 17716 1 150 . 1 1 17 17 LYS C C 13 175.724 0.000 . 1 . . . A 17 LYS C . 17716 1 151 . 1 1 17 17 LYS CA C 13 55.049 0.000 . 1 . . . A 17 LYS CA . 17716 1 152 . 1 1 17 17 LYS CB C 13 37.668 0.000 . 1 . . . A 17 LYS CB . 17716 1 153 . 1 1 17 17 LYS CG C 13 24.548 0.000 . 1 . . . A 17 LYS CG . 17716 1 154 . 1 1 17 17 LYS CD C 13 29.406 0.000 . 1 . . . A 17 LYS CD . 17716 1 155 . 1 1 17 17 LYS CE C 13 41.994 0.000 . 1 . . . A 17 LYS CE . 17716 1 156 . 1 1 17 17 LYS N N 15 117.434 0.000 . 1 . . . A 17 LYS N . 17716 1 157 . 1 1 18 18 VAL H H 1 8.580 0.000 . 1 . . . A 18 VAL H . 17716 1 158 . 1 1 18 18 VAL HA H 1 5.015 0.000 . 1 . . . A 18 VAL HA . 17716 1 159 . 1 1 18 18 VAL HB H 1 1.828 0.000 . 1 . . . A 18 VAL HB . 17716 1 160 . 1 1 18 18 VAL HG11 H 1 0.912 0.000 . . . . . A 18 VAL HG11 . 17716 1 161 . 1 1 18 18 VAL HG12 H 1 0.912 0.000 . . . . . A 18 VAL HG12 . 17716 1 162 . 1 1 18 18 VAL HG13 H 1 0.912 0.000 . . . . . A 18 VAL HG13 . 17716 1 163 . 1 1 18 18 VAL HG21 H 1 0.984 0.000 . . . . . A 18 VAL HG21 . 17716 1 164 . 1 1 18 18 VAL HG22 H 1 0.984 0.000 . . . . . A 18 VAL HG22 . 17716 1 165 . 1 1 18 18 VAL HG23 H 1 0.984 0.000 . . . . . A 18 VAL HG23 . 17716 1 166 . 1 1 18 18 VAL C C 13 183.445 0.000 . 1 . . . A 18 VAL C . 17716 1 167 . 1 1 18 18 VAL CA C 13 58.679 0.000 . 1 . . . A 18 VAL CA . 17716 1 168 . 1 1 18 18 VAL CB C 13 34.509 0.000 . 1 . . . A 18 VAL CB . 17716 1 169 . 1 1 18 18 VAL CG1 C 13 23.578 0.000 . 2 . . . A 18 VAL CG1 . 17716 1 170 . 1 1 18 18 VAL CG2 C 13 20.187 0.000 . 2 . . . A 18 VAL CG2 . 17716 1 171 . 1 1 18 18 VAL N N 15 117.543 0.000 . 1 . . . A 18 VAL N . 17716 1 172 . 1 1 19 19 HIS H H 1 8.901 0.000 . 1 . . . A 19 HIS H . 17716 1 173 . 1 1 19 19 HIS HA H 1 5.006 0.000 . 1 . . . A 19 HIS HA . 17716 1 174 . 1 1 19 19 HIS HB2 H 1 2.478 0.000 . 2 . . . A 19 HIS HB2 . 17716 1 175 . 1 1 19 19 HIS HB3 H 1 2.478 0.000 . 2 . . . A 19 HIS HB3 . 17716 1 176 . 1 1 19 19 HIS HD2 H 1 6.497 0.000 . 1 . . . A 19 HIS HD2 . 17716 1 177 . 1 1 19 19 HIS C C 13 174.302 0.000 . 1 . . . A 19 HIS C . 17716 1 178 . 1 1 19 19 HIS CA C 13 54.590 0.000 . 1 . . . A 19 HIS CA . 17716 1 179 . 1 1 19 19 HIS CB C 13 33.087 0.000 . 1 . . . A 19 HIS CB . 17716 1 180 . 1 1 19 19 HIS N N 15 128.371 0.000 . 1 . . . A 19 HIS N . 17716 1 181 . 1 1 20 20 VAL H H 1 9.351 0.000 . 1 . . . A 20 VAL H . 17716 1 182 . 1 1 20 20 VAL HA H 1 4.446 0.000 . 1 . . . A 20 VAL HA . 17716 1 183 . 1 1 20 20 VAL HB H 1 2.059 0.000 . 1 . . . A 20 VAL HB . 17716 1 184 . 1 1 20 20 VAL HG11 H 1 1.037 0.000 . . . . . A 20 VAL HG11 . 17716 1 185 . 1 1 20 20 VAL HG12 H 1 1.037 0.000 . . . . . A 20 VAL HG12 . 17716 1 186 . 1 1 20 20 VAL HG13 H 1 1.037 0.000 . . . . . A 20 VAL HG13 . 17716 1 187 . 1 1 20 20 VAL HG21 H 1 1.093 0.000 . . . . . A 20 VAL HG21 . 17716 1 188 . 1 1 20 20 VAL HG22 H 1 1.093 0.000 . . . . . A 20 VAL HG22 . 17716 1 189 . 1 1 20 20 VAL HG23 H 1 1.093 0.000 . . . . . A 20 VAL HG23 . 17716 1 190 . 1 1 20 20 VAL C C 13 176.045 0.000 . 1 . . . A 20 VAL C . 17716 1 191 . 1 1 20 20 VAL CA C 13 61.508 0.000 . 1 . . . A 20 VAL CA . 17716 1 192 . 1 1 20 20 VAL CB C 13 32.614 0.000 . 1 . . . A 20 VAL CB . 17716 1 193 . 1 1 20 20 VAL CG1 C 13 20.295 0.000 . 2 . . . A 20 VAL CG1 . 17716 1 194 . 1 1 20 20 VAL CG2 C 13 20.847 0.000 . 2 . . . A 20 VAL CG2 . 17716 1 195 . 1 1 20 20 VAL N N 15 123.150 0.000 . 1 . . . A 20 VAL N . 17716 1 196 . 1 1 21 21 PHE H H 1 9.324 0.000 . 1 . . . A 21 PHE H . 17716 1 197 . 1 1 21 21 PHE HA H 1 4.886 0.000 . 1 . . . A 21 PHE HA . 17716 1 198 . 1 1 21 21 PHE HB2 H 1 3.223 0.000 . 2 . . . A 21 PHE HB2 . 17716 1 199 . 1 1 21 21 PHE HB3 H 1 3.194 0.000 . 2 . . . A 21 PHE HB3 . 17716 1 200 . 1 1 21 21 PHE HD1 H 1 7.180 0.000 . 3 . . . A 21 PHE HD1 . 17716 1 201 . 1 1 21 21 PHE HD2 H 1 7.180 0.000 . 3 . . . A 21 PHE HD2 . 17716 1 202 . 1 1 21 21 PHE C C 13 178.613 0.000 . 1 . . . A 21 PHE C . 17716 1 203 . 1 1 21 21 PHE CA C 13 58.718 0.000 . 1 . . . A 21 PHE CA . 17716 1 204 . 1 1 21 21 PHE CB C 13 40.669 0.000 . 1 . . . A 21 PHE CB . 17716 1 205 . 1 1 21 21 PHE N N 15 124.942 0.000 . 1 . . . A 21 PHE N . 17716 1 206 . 1 1 22 22 LYS H H 1 8.411 0.000 . 1 . . . A 22 LYS H . 17716 1 207 . 1 1 22 22 LYS HA H 1 3.939 0.000 . 1 . . . A 22 LYS HA . 17716 1 208 . 1 1 22 22 LYS HB2 H 1 1.934 0.000 . 2 . . . A 22 LYS HB2 . 17716 1 209 . 1 1 22 22 LYS HB3 H 1 1.934 0.000 . 2 . . . A 22 LYS HB3 . 17716 1 210 . 1 1 22 22 LYS HG2 H 1 1.500 0.000 . 2 . . . A 22 LYS HG2 . 17716 1 211 . 1 1 22 22 LYS HG3 H 1 1.500 0.000 . 2 . . . A 22 LYS HG3 . 17716 1 212 . 1 1 22 22 LYS HD2 H 1 1.660 0.000 . 2 . . . A 22 LYS HD2 . 17716 1 213 . 1 1 22 22 LYS HD3 H 1 1.660 0.000 . 2 . . . A 22 LYS HD3 . 17716 1 214 . 1 1 22 22 LYS HE2 H 1 2.943 0.000 . 2 . . . A 22 LYS HE2 . 17716 1 215 . 1 1 22 22 LYS HE3 H 1 2.943 0.000 . 2 . . . A 22 LYS HE3 . 17716 1 216 . 1 1 22 22 LYS C C 13 175.969 0.000 . 1 . . . A 22 LYS C . 17716 1 217 . 1 1 22 22 LYS CA C 13 59.864 0.000 . 1 . . . A 22 LYS CA . 17716 1 218 . 1 1 22 22 LYS CB C 13 32.614 0.000 . 1 . . . A 22 LYS CB . 17716 1 219 . 1 1 22 22 LYS CG C 13 25.033 0.000 . 1 . . . A 22 LYS CG . 17716 1 220 . 1 1 22 22 LYS CD C 13 29.393 0.000 . 1 . . . A 22 LYS CD . 17716 1 221 . 1 1 22 22 LYS CE C 13 41.990 0.000 . 1 . . . A 22 LYS CE . 17716 1 222 . 1 1 22 22 LYS N N 15 122.104 0.000 . 1 . . . A 22 LYS N . 17716 1 223 . 1 1 23 23 ASP H H 1 8.006 0.000 . 1 . . . A 23 ASP H . 17716 1 224 . 1 1 23 23 ASP HA H 1 4.489 0.000 . 1 . . . A 23 ASP HA . 17716 1 225 . 1 1 23 23 ASP HB2 H 1 3.076 0.000 . 2 . . . A 23 ASP HB2 . 17716 1 226 . 1 1 23 23 ASP HB3 H 1 2.637 0.000 . 2 . . . A 23 ASP HB3 . 17716 1 227 . 1 1 23 23 ASP C C 13 176.794 0.000 . 1 . . . A 23 ASP C . 17716 1 228 . 1 1 23 23 ASP CA C 13 53.405 0.000 . 1 . . . A 23 ASP CA . 17716 1 229 . 1 1 23 23 ASP CB C 13 39.642 0.000 . 1 . . . A 23 ASP CB . 17716 1 230 . 1 1 23 23 ASP N N 15 114.797 0.000 . 1 . . . A 23 ASP N . 17716 1 231 . 1 1 24 24 GLY H H 1 8.346 0.000 . 1 . . . A 24 GLY H . 17716 1 232 . 1 1 24 24 GLY HA2 H 1 4.264 0.000 . 2 . . . A 24 GLY HA2 . 17716 1 233 . 1 1 24 24 GLY HA3 H 1 3.515 0.000 . 2 . . . A 24 GLY HA3 . 17716 1 234 . 1 1 24 24 GLY C C 13 173.844 0.000 . 1 . . . A 24 GLY C . 17716 1 235 . 1 1 24 24 GLY CA C 13 44.996 0.000 . 1 . . . A 24 GLY CA . 17716 1 236 . 1 1 24 24 GLY N N 15 109.105 0.000 . 1 . . . A 24 GLY N . 17716 1 237 . 1 1 25 25 LYS H H 1 7.584 0.000 . 1 . . . A 25 LYS H . 17716 1 238 . 1 1 25 25 LYS HA H 1 4.354 0.000 . 1 . . . A 25 LYS HA . 17716 1 239 . 1 1 25 25 LYS HB2 H 1 1.907 0.000 . 2 . . . A 25 LYS HB2 . 17716 1 240 . 1 1 25 25 LYS HB3 H 1 1.837 0.000 . 2 . . . A 25 LYS HB3 . 17716 1 241 . 1 1 25 25 LYS HG2 H 1 1.367 0.000 . 2 . . . A 25 LYS HG2 . 17716 1 242 . 1 1 25 25 LYS HG3 H 1 1.068 0.000 . 2 . . . A 25 LYS HG3 . 17716 1 243 . 1 1 25 25 LYS HD2 H 1 1.627 0.000 . 2 . . . A 25 LYS HD2 . 17716 1 244 . 1 1 25 25 LYS HD3 H 1 1.527 0.000 . 2 . . . A 25 LYS HD3 . 17716 1 245 . 1 1 25 25 LYS HE2 H 1 2.926 0.000 . 2 . . . A 25 LYS HE2 . 17716 1 246 . 1 1 25 25 LYS HE3 H 1 2.926 0.000 . 2 . . . A 25 LYS HE3 . 17716 1 247 . 1 1 25 25 LYS C C 13 175.862 0.000 . 1 . . . A 25 LYS C . 17716 1 248 . 1 1 25 25 LYS CA C 13 56.178 0.000 . 1 . . . A 25 LYS CA . 17716 1 249 . 1 1 25 25 LYS CB C 13 33.640 0.000 . 1 . . . A 25 LYS CB . 17716 1 250 . 1 1 25 25 LYS CG C 13 26.612 0.000 . 1 . . . A 25 LYS CG . 17716 1 251 . 1 1 25 25 LYS CD C 13 28.908 0.000 . 1 . . . A 25 LYS CD . 17716 1 252 . 1 1 25 25 LYS CE C 13 41.990 0.000 . 1 . . . A 25 LYS CE . 17716 1 253 . 1 1 25 25 LYS N N 15 117.557 0.000 . 1 . . . A 25 LYS N . 17716 1 254 . 1 1 26 26 MET H H 1 8.599 0.000 . 1 . . . A 26 MET H . 17716 1 255 . 1 1 26 26 MET HA H 1 5.995 0.000 . 1 . . . A 26 MET HA . 17716 1 256 . 1 1 26 26 MET HB2 H 1 2.947 0.000 . 2 . . . A 26 MET HB2 . 17716 1 257 . 1 1 26 26 MET HB3 H 1 1.746 0.000 . 2 . . . A 26 MET HB3 . 17716 1 258 . 1 1 26 26 MET HG2 H 1 2.947 0.000 . 2 . . . A 26 MET HG2 . 17716 1 259 . 1 1 26 26 MET HG3 H 1 2.663 0.000 . 2 . . . A 26 MET HG3 . 17716 1 260 . 1 1 26 26 MET HE1 H 1 2.157 0.000 . . . . . A 26 MET HE1 . 17716 1 261 . 1 1 26 26 MET HE2 H 1 2.157 0.000 . . . . . A 26 MET HE2 . 17716 1 262 . 1 1 26 26 MET HE3 H 1 2.157 0.000 . . . . . A 26 MET HE3 . 17716 1 263 . 1 1 26 26 MET C C 13 175.724 0.000 . 1 . . . A 26 MET C . 17716 1 264 . 1 1 26 26 MET CA C 13 55.469 0.000 . 1 . . . A 26 MET CA . 17716 1 265 . 1 1 26 26 MET CB C 13 36.562 0.000 . 1 . . . A 26 MET CB . 17716 1 266 . 1 1 26 26 MET CG C 13 34.351 0.000 . 1 . . . A 26 MET CG . 17716 1 267 . 1 1 26 26 MET CE C 13 18.270 0.000 . 1 . . . A 26 MET CE . 17716 1 268 . 1 1 26 26 MET N N 15 116.628 0.000 . 1 . . . A 26 MET N . 17716 1 269 . 1 1 27 27 GLY H H 1 9.063 0.000 . 1 . . . A 27 GLY H . 17716 1 270 . 1 1 27 27 GLY HA2 H 1 4.820 0.000 . 2 . . . A 27 GLY HA2 . 17716 1 271 . 1 1 27 27 GLY HA3 H 1 3.412 0.000 . 2 . . . A 27 GLY HA3 . 17716 1 272 . 1 1 27 27 GLY C C 13 183.552 0.000 . 1 . . . A 27 GLY C . 17716 1 273 . 1 1 27 27 GLY CA C 13 44.461 0.000 . 1 . . . A 27 GLY CA . 17716 1 274 . 1 1 27 27 GLY N N 15 104.570 0.000 . 1 . . . A 27 GLY N . 17716 1 275 . 1 1 28 28 MET H H 1 8.751 0.000 . 1 . . . A 28 MET H . 17716 1 276 . 1 1 28 28 MET HA H 1 5.302 0.000 . 1 . . . A 28 MET HA . 17716 1 277 . 1 1 28 28 MET HB2 H 1 2.716 0.000 . 2 . . . A 28 MET HB2 . 17716 1 278 . 1 1 28 28 MET HB3 H 1 1.836 0.000 . 2 . . . A 28 MET HB3 . 17716 1 279 . 1 1 28 28 MET HG2 H 1 2.905 0.000 . 2 . . . A 28 MET HG2 . 17716 1 280 . 1 1 28 28 MET HG3 H 1 2.819 0.000 . 2 . . . A 28 MET HG3 . 17716 1 281 . 1 1 28 28 MET HE1 H 1 2.110 0.000 . . . . . A 28 MET HE1 . 17716 1 282 . 1 1 28 28 MET HE2 H 1 2.110 0.000 . . . . . A 28 MET HE2 . 17716 1 283 . 1 1 28 28 MET HE3 H 1 2.110 0.000 . . . . . A 28 MET HE3 . 17716 1 284 . 1 1 28 28 MET C C 13 173.431 0.000 . 1 . . . A 28 MET C . 17716 1 285 . 1 1 28 28 MET CA C 13 52.106 0.000 . 1 . . . A 28 MET CA . 17716 1 286 . 1 1 28 28 MET CB C 13 31.508 0.000 . 1 . . . A 28 MET CB . 17716 1 287 . 1 1 28 28 MET CG C 13 35.851 0.000 . 1 . . . A 28 MET CG . 17716 1 288 . 1 1 28 28 MET CE C 13 19.238 0.000 . 1 . . . A 28 MET CE . 17716 1 289 . 1 1 28 28 MET N N 15 119.860 0.000 . 1 . . . A 28 MET N . 17716 1 290 . 1 1 29 29 GLU H H 1 8.904 0.000 . 1 . . . A 29 GLU H . 17716 1 291 . 1 1 29 29 GLU HA H 1 5.007 0.000 . 1 . . . A 29 GLU HA . 17716 1 292 . 1 1 29 29 GLU C C 13 175.479 0.000 . 1 . . . A 29 GLU C . 17716 1 293 . 1 1 29 29 GLU CA C 13 54.099 0.000 . 1 . . . A 29 GLU CA . 17716 1 294 . 1 1 29 29 GLU CB C 13 34.430 0.000 . 1 . . . A 29 GLU CB . 17716 1 295 . 1 1 29 29 GLU CG C 13 27.165 0.000 . 1 . . . A 29 GLU CG . 17716 1 296 . 1 1 29 29 GLU N N 15 123.440 0.000 . 1 . . . A 29 GLU N . 17716 1 297 . 1 1 30 30 ASN H H 1 9.339 0.000 . 1 . . . A 30 ASN H . 17716 1 298 . 1 1 30 30 ASN HA H 1 4.623 0.000 . 1 . . . A 30 ASN HA . 17716 1 299 . 1 1 30 30 ASN HB2 H 1 3.516 0.000 . 2 . . . A 30 ASN HB2 . 17716 1 300 . 1 1 30 30 ASN HB3 H 1 3.099 0.000 . 2 . . . A 30 ASN HB3 . 17716 1 301 . 1 1 30 30 ASN HD21 H 1 7.236 0.000 . 2 . . . A 30 ASN HD21 . 17716 1 302 . 1 1 30 30 ASN HD22 H 1 7.668 0.000 . 2 . . . A 30 ASN HD22 . 17716 1 303 . 1 1 30 30 ASN C C 13 176.886 0.000 . 1 . . . A 30 ASN C . 17716 1 304 . 1 1 30 30 ASN CA C 13 51.418 0.000 . 1 . . . A 30 ASN CA . 17716 1 305 . 1 1 30 30 ASN CB C 13 39.168 0.000 . 1 . . . A 30 ASN CB . 17716 1 306 . 1 1 30 30 ASN N N 15 123.219 0.000 . 1 . . . A 30 ASN N . 17716 1 307 . 1 1 30 30 ASN ND2 N 15 111.928 0.000 . 1 . . . A 30 ASN ND2 . 17716 1 308 . 1 1 31 31 LYS H H 1 8.512 0.000 . 1 . . . A 31 LYS H . 17716 1 309 . 1 1 31 31 LYS HA H 1 3.942 0.000 . 1 . . . A 31 LYS HA . 17716 1 310 . 1 1 31 31 LYS HB2 H 1 1.552 0.000 . 2 . . . A 31 LYS HB2 . 17716 1 311 . 1 1 31 31 LYS HB3 H 1 1.268 0.000 . 2 . . . A 31 LYS HB3 . 17716 1 312 . 1 1 31 31 LYS HG2 H 1 0.868 0.000 . 2 . . . A 31 LYS HG2 . 17716 1 313 . 1 1 31 31 LYS HG3 H 1 0.274 0.000 . 2 . . . A 31 LYS HG3 . 17716 1 314 . 1 1 31 31 LYS HD2 H 1 1.436 0.000 . 2 . . . A 31 LYS HD2 . 17716 1 315 . 1 1 31 31 LYS HD3 H 1 1.436 0.000 . 2 . . . A 31 LYS HD3 . 17716 1 316 . 1 1 31 31 LYS HE2 H 1 2.753 0.000 . 2 . . . A 31 LYS HE2 . 17716 1 317 . 1 1 31 31 LYS HE3 H 1 2.753 0.000 . 2 . . . A 31 LYS HE3 . 17716 1 318 . 1 1 31 31 LYS C C 13 175.663 0.000 . 1 . . . A 31 LYS C . 17716 1 319 . 1 1 31 31 LYS CA C 13 58.106 0.000 . 1 . . . A 31 LYS CA . 17716 1 320 . 1 1 31 31 LYS CB C 13 31.429 0.000 . 1 . . . A 31 LYS CB . 17716 1 321 . 1 1 31 31 LYS CG C 13 22.822 0.000 . 1 . . . A 31 LYS CG . 17716 1 322 . 1 1 31 31 LYS CD C 13 29.218 0.000 . 1 . . . A 31 LYS CD . 17716 1 323 . 1 1 31 31 LYS CE C 13 41.506 0.000 . 1 . . . A 31 LYS CE . 17716 1 324 . 1 1 31 31 LYS N N 15 116.491 0.000 . 1 . . . A 31 LYS N . 17716 1 325 . 1 1 32 32 PHE H H 1 7.507 0.000 . 1 . . . A 32 PHE H . 17716 1 326 . 1 1 32 32 PHE HA H 1 4.755 0.000 . 1 . . . A 32 PHE HA . 17716 1 327 . 1 1 32 32 PHE HB2 H 1 3.515 0.000 . 2 . . . A 32 PHE HB2 . 17716 1 328 . 1 1 32 32 PHE HB3 H 1 2.766 0.000 . 2 . . . A 32 PHE HB3 . 17716 1 329 . 1 1 32 32 PHE HD1 H 1 7.180 0.000 . 3 . . . A 32 PHE HD1 . 17716 1 330 . 1 1 32 32 PHE HD2 H 1 7.180 0.000 . 3 . . . A 32 PHE HD2 . 17716 1 331 . 1 1 32 32 PHE C C 13 176.060 0.000 . 1 . . . A 32 PHE C . 17716 1 332 . 1 1 32 32 PHE CA C 13 56.577 0.000 . 1 . . . A 32 PHE CA . 17716 1 333 . 1 1 32 32 PHE CB C 13 38.852 0.000 . 1 . . . A 32 PHE CB . 17716 1 334 . 1 1 32 32 PHE N N 15 117.885 0.000 . 1 . . . A 32 PHE N . 17716 1 335 . 1 1 33 33 GLY H H 1 8.062 0.000 . 1 . . . A 33 GLY H . 17716 1 336 . 1 1 33 33 GLY HA2 H 1 4.561 0.000 . 2 . . . A 33 GLY HA2 . 17716 1 337 . 1 1 33 33 GLY HA3 H 1 4.034 0.000 . 2 . . . A 33 GLY HA3 . 17716 1 338 . 1 1 33 33 GLY C C 13 173.828 0.000 . 1 . . . A 33 GLY C . 17716 1 339 . 1 1 33 33 GLY CA C 13 45.646 0.000 . 1 . . . A 33 GLY CA . 17716 1 340 . 1 1 33 33 GLY N N 15 108.245 0.000 . 1 . . . A 33 GLY N . 17716 1 341 . 1 1 34 34 LYS H H 1 7.561 0.000 . 1 . . . A 34 LYS H . 17716 1 342 . 1 1 34 34 LYS HA H 1 4.642 0.000 . 1 . . . A 34 LYS HA . 17716 1 343 . 1 1 34 34 LYS HB2 H 1 1.941 0.000 . 2 . . . A 34 LYS HB2 . 17716 1 344 . 1 1 34 34 LYS HB3 H 1 1.666 0.000 . 2 . . . A 34 LYS HB3 . 17716 1 345 . 1 1 34 34 LYS HG2 H 1 1.432 0.000 . 2 . . . A 34 LYS HG2 . 17716 1 346 . 1 1 34 34 LYS HG3 H 1 1.309 0.000 . 2 . . . A 34 LYS HG3 . 17716 1 347 . 1 1 34 34 LYS HD2 H 1 1.621 0.000 . 2 . . . A 34 LYS HD2 . 17716 1 348 . 1 1 34 34 LYS HD3 H 1 1.621 0.000 . 2 . . . A 34 LYS HD3 . 17716 1 349 . 1 1 34 34 LYS HE2 H 1 2.956 0.000 . 2 . . . A 34 LYS HE2 . 17716 1 350 . 1 1 34 34 LYS HE3 H 1 2.956 0.000 . 2 . . . A 34 LYS HE3 . 17716 1 351 . 1 1 34 34 LYS C C 13 175.862 0.000 . 1 . . . A 34 LYS C . 17716 1 352 . 1 1 34 34 LYS CA C 13 53.061 0.000 . 1 . . . A 34 LYS CA . 17716 1 353 . 1 1 34 34 LYS CB C 13 34.193 0.000 . 1 . . . A 34 LYS CB . 17716 1 354 . 1 1 34 34 LYS CG C 13 24.401 0.000 . 1 . . . A 34 LYS CG . 17716 1 355 . 1 1 34 34 LYS CD C 13 28.424 0.000 . 1 . . . A 34 LYS CD . 17716 1 356 . 1 1 34 34 LYS CE C 13 41.990 0.000 . 1 . . . A 34 LYS CE . 17716 1 357 . 1 1 34 34 LYS N N 15 117.724 0.000 . 1 . . . A 34 LYS N . 17716 1 358 . 1 1 35 35 SER H H 1 8.588 0.000 . 1 . . . A 35 SER H . 17716 1 359 . 1 1 35 35 SER HA H 1 5.001 0.000 . 1 . . . A 35 SER HA . 17716 1 360 . 1 1 35 35 SER HB2 H 1 3.800 0.000 . 2 . . . A 35 SER HB2 . 17716 1 361 . 1 1 35 35 SER HB3 H 1 3.800 0.000 . 2 . . . A 35 SER HB3 . 17716 1 362 . 1 1 35 35 SER C C 13 174.210 0.000 . 1 . . . A 35 SER C . 17716 1 363 . 1 1 35 35 SER CA C 13 57.953 0.000 . 1 . . . A 35 SER CA . 17716 1 364 . 1 1 35 35 SER CB C 13 64.043 0.000 . 1 . . . A 35 SER CB . 17716 1 365 . 1 1 35 35 SER N N 15 117.079 0.000 . 1 . . . A 35 SER N . 17716 1 366 . 1 1 36 36 MET H H 1 8.044 0.000 . 1 . . . A 36 MET H . 17716 1 367 . 1 1 36 36 MET HA H 1 4.765 0.000 . 1 . . . A 36 MET HA . 17716 1 368 . 1 1 36 36 MET HB2 H 1 1.964 0.000 . 2 . . . A 36 MET HB2 . 17716 1 369 . 1 1 36 36 MET HB3 H 1 1.862 0.000 . 2 . . . A 36 MET HB3 . 17716 1 370 . 1 1 36 36 MET HG2 H 1 2.415 0.000 . 2 . . . A 36 MET HG2 . 17716 1 371 . 1 1 36 36 MET HG3 H 1 2.297 0.000 . 2 . . . A 36 MET HG3 . 17716 1 372 . 1 1 36 36 MET HE1 H 1 2.084 0.000 . . . . . A 36 MET HE1 . 17716 1 373 . 1 1 36 36 MET HE2 H 1 2.084 0.000 . . . . . A 36 MET HE2 . 17716 1 374 . 1 1 36 36 MET HE3 H 1 2.084 0.000 . . . . . A 36 MET HE3 . 17716 1 375 . 1 1 36 36 MET C C 13 173.461 0.000 . 1 . . . A 36 MET C . 17716 1 376 . 1 1 36 36 MET CA C 13 54.055 0.000 . 1 . . . A 36 MET CA . 17716 1 377 . 1 1 36 36 MET CB C 13 36.009 0.000 . 1 . . . A 36 MET CB . 17716 1 378 . 1 1 36 36 MET CG C 13 31.429 0.000 . 1 . . . A 36 MET CG . 17716 1 379 . 1 1 36 36 MET CE C 13 16.817 0.000 . 1 . . . A 36 MET CE . 17716 1 380 . 1 1 36 36 MET N N 15 117.966 0.000 . 1 . . . A 36 MET N . 17716 1 381 . 1 1 37 37 ASN H H 1 8.753 0.000 . 1 . . . A 37 ASN H . 17716 1 382 . 1 1 37 37 ASN HA H 1 4.695 0.000 . 1 . . . A 37 ASN HA . 17716 1 383 . 1 1 37 37 ASN HB2 H 1 2.676 0.000 . 2 . . . A 37 ASN HB2 . 17716 1 384 . 1 1 37 37 ASN HB3 H 1 2.676 0.000 . 2 . . . A 37 ASN HB3 . 17716 1 385 . 1 1 37 37 ASN HD21 H 1 6.991 0.000 . 2 . . . A 37 ASN HD21 . 17716 1 386 . 1 1 37 37 ASN HD22 H 1 7.679 0.000 . 2 . . . A 37 ASN HD22 . 17716 1 387 . 1 1 37 37 ASN C C 13 175.770 0.000 . 1 . . . A 37 ASN C . 17716 1 388 . 1 1 37 37 ASN CA C 13 54.017 0.000 . 1 . . . A 37 ASN CA . 17716 1 389 . 1 1 37 37 ASN CB C 13 40.984 0.000 . 1 . . . A 37 ASN CB . 17716 1 390 . 1 1 37 37 ASN N N 15 122.101 0.000 . 1 . . . A 37 ASN N . 17716 1 391 . 1 1 37 37 ASN ND2 N 15 114.401 0.000 . 1 . . . A 37 ASN ND2 . 17716 1 392 . 1 1 38 38 MET H H 1 8.133 0.000 . 1 . . . A 38 MET H . 17716 1 393 . 1 1 38 38 MET HA H 1 4.623 0.000 . 1 . . . A 38 MET HA . 17716 1 394 . 1 1 38 38 MET HB2 H 1 2.431 0.000 . 2 . . . A 38 MET HB2 . 17716 1 395 . 1 1 38 38 MET HB3 H 1 1.694 0.000 . 2 . . . A 38 MET HB3 . 17716 1 396 . 1 1 38 38 MET HG2 H 1 2.686 0.000 . 2 . . . A 38 MET HG2 . 17716 1 397 . 1 1 38 38 MET HG3 H 1 2.686 0.000 . 2 . . . A 38 MET HG3 . 17716 1 398 . 1 1 38 38 MET HE1 H 1 2.337 0.000 . . . . . A 38 MET HE1 . 17716 1 399 . 1 1 38 38 MET HE2 H 1 2.337 0.000 . . . . . A 38 MET HE2 . 17716 1 400 . 1 1 38 38 MET HE3 H 1 2.337 0.000 . . . . . A 38 MET HE3 . 17716 1 401 . 1 1 38 38 MET CA C 13 54.093 0.000 . 1 . . . A 38 MET CA . 17716 1 402 . 1 1 38 38 MET CB C 13 38.708 0.000 . 1 . . . A 38 MET CB . 17716 1 403 . 1 1 38 38 MET CG C 13 32.300 0.000 . 1 . . . A 38 MET CG . 17716 1 404 . 1 1 38 38 MET CE C 13 21.659 0.000 . 1 . . . A 38 MET CE . 17716 1 405 . 1 1 38 38 MET N N 15 122.627 0.000 . 1 . . . A 38 MET N . 17716 1 406 . 1 1 39 39 PRO HA H 1 4.280 0.000 . 1 . . . A 39 PRO HA . 17716 1 407 . 1 1 39 39 PRO HB2 H 1 1.789 0.000 . 2 . . . A 39 PRO HB2 . 17716 1 408 . 1 1 39 39 PRO HB3 H 1 2.320 0.000 . 2 . . . A 39 PRO HB3 . 17716 1 409 . 1 1 39 39 PRO HG2 H 1 1.970 0.000 . 2 . . . A 39 PRO HG2 . 17716 1 410 . 1 1 39 39 PRO HG3 H 1 1.970 0.000 . 2 . . . A 39 PRO HG3 . 17716 1 411 . 1 1 39 39 PRO HD2 H 1 3.622 0.000 . 2 . . . A 39 PRO HD2 . 17716 1 412 . 1 1 39 39 PRO HD3 H 1 3.501 0.000 . 2 . . . A 39 PRO HD3 . 17716 1 413 . 1 1 39 39 PRO C C 13 175.831 0.000 . 1 . . . A 39 PRO C . 17716 1 414 . 1 1 39 39 PRO CA C 13 62.654 0.000 . 1 . . . A 39 PRO CA . 17716 1 415 . 1 1 39 39 PRO CB C 13 32.456 0.000 . 1 . . . A 39 PRO CB . 17716 1 416 . 1 1 39 39 PRO CG C 13 27.402 0.000 . 1 . . . A 39 PRO CG . 17716 1 417 . 1 1 39 39 PRO CD C 13 51.196 0.000 . 1 . . . A 39 PRO CD . 17716 1 418 . 1 1 40 40 GLU H H 1 8.322 0.000 . 1 . . . A 40 GLU H . 17716 1 419 . 1 1 40 40 GLU HA H 1 3.696 0.000 . 1 . . . A 40 GLU HA . 17716 1 420 . 1 1 40 40 GLU HB2 H 1 2.030 0.000 . 2 . . . A 40 GLU HB2 . 17716 1 421 . 1 1 40 40 GLU HB3 H 1 1.953 0.000 . 2 . . . A 40 GLU HB3 . 17716 1 422 . 1 1 40 40 GLU HG2 H 1 2.482 0.000 . 2 . . . A 40 GLU HG2 . 17716 1 423 . 1 1 40 40 GLU HG3 H 1 2.211 0.000 . 2 . . . A 40 GLU HG3 . 17716 1 424 . 1 1 40 40 GLU C C 13 177.757 0.000 . 1 . . . A 40 GLU C . 17716 1 425 . 1 1 40 40 GLU CA C 13 57.800 0.000 . 1 . . . A 40 GLU CA . 17716 1 426 . 1 1 40 40 GLU CB C 13 30.008 0.000 . 1 . . . A 40 GLU CB . 17716 1 427 . 1 1 40 40 GLU CG C 13 36.878 0.000 . 1 . . . A 40 GLU CG . 17716 1 428 . 1 1 40 40 GLU N N 15 120.437 0.000 . 1 . . . A 40 GLU N . 17716 1 429 . 1 1 41 41 GLY H H 1 9.188 0.000 . 1 . . . A 41 GLY H . 17716 1 430 . 1 1 41 41 GLY HA2 H 1 4.432 0.000 . 2 . . . A 41 GLY HA2 . 17716 1 431 . 1 1 41 41 GLY HA3 H 1 3.451 0.000 . 2 . . . A 41 GLY HA3 . 17716 1 432 . 1 1 41 41 GLY C C 13 173.935 0.000 . 1 . . . A 41 GLY C . 17716 1 433 . 1 1 41 41 GLY CA C 13 44.805 0.000 . 1 . . . A 41 GLY CA . 17716 1 434 . 1 1 41 41 GLY N N 15 112.092 0.000 . 1 . . . A 41 GLY N . 17716 1 435 . 1 1 42 42 LYS H H 1 6.967 0.000 . 1 . . . A 42 LYS H . 17716 1 436 . 1 1 42 42 LYS HA H 1 4.248 0.000 . 1 . . . A 42 LYS HA . 17716 1 437 . 1 1 42 42 LYS HB2 H 1 1.845 0.000 . 2 . . . A 42 LYS HB2 . 17716 1 438 . 1 1 42 42 LYS HB3 H 1 1.794 0.000 . 2 . . . A 42 LYS HB3 . 17716 1 439 . 1 1 42 42 LYS HG2 H 1 1.459 0.000 . 2 . . . A 42 LYS HG2 . 17716 1 440 . 1 1 42 42 LYS HG3 H 1 1.459 0.000 . 2 . . . A 42 LYS HG3 . 17716 1 441 . 1 1 42 42 LYS HD2 H 1 1.683 0.000 . 2 . . . A 42 LYS HD2 . 17716 1 442 . 1 1 42 42 LYS HD3 H 1 1.683 0.000 . 2 . . . A 42 LYS HD3 . 17716 1 443 . 1 1 42 42 LYS HE2 H 1 2.975 0.000 . 2 . . . A 42 LYS HE2 . 17716 1 444 . 1 1 42 42 LYS HE3 H 1 2.975 0.000 . 2 . . . A 42 LYS HE3 . 17716 1 445 . 1 1 42 42 LYS C C 13 175.755 0.000 . 1 . . . A 42 LYS C . 17716 1 446 . 1 1 42 42 LYS CA C 13 55.698 0.000 . 1 . . . A 42 LYS CA . 17716 1 447 . 1 1 42 42 LYS CB C 13 32.851 0.000 . 1 . . . A 42 LYS CB . 17716 1 448 . 1 1 42 42 LYS CG C 13 25.032 0.000 . 1 . . . A 42 LYS CG . 17716 1 449 . 1 1 42 42 LYS CD C 13 28.424 0.000 . 1 . . . A 42 LYS CD . 17716 1 450 . 1 1 42 42 LYS CE C 13 41.990 0.000 . 1 . . . A 42 LYS CE . 17716 1 451 . 1 1 42 42 LYS N N 15 120.325 0.000 . 1 . . . A 42 LYS N . 17716 1 452 . 1 1 43 43 VAL H H 1 8.572 0.000 . 1 . . . A 43 VAL H . 17716 1 453 . 1 1 43 43 VAL HA H 1 3.977 0.000 . 1 . . . A 43 VAL HA . 17716 1 454 . 1 1 43 43 VAL HB H 1 1.955 0.000 . 1 . . . A 43 VAL HB . 17716 1 455 . 1 1 43 43 VAL HG11 H 1 0.776 0.000 . . . . . A 43 VAL HG11 . 17716 1 456 . 1 1 43 43 VAL HG12 H 1 0.776 0.000 . . . . . A 43 VAL HG12 . 17716 1 457 . 1 1 43 43 VAL HG13 H 1 0.776 0.000 . . . . . A 43 VAL HG13 . 17716 1 458 . 1 1 43 43 VAL HG21 H 1 0.970 0.000 . . . . . A 43 VAL HG21 . 17716 1 459 . 1 1 43 43 VAL HG22 H 1 0.970 0.000 . . . . . A 43 VAL HG22 . 17716 1 460 . 1 1 43 43 VAL HG23 H 1 0.970 0.000 . . . . . A 43 VAL HG23 . 17716 1 461 . 1 1 43 43 VAL C C 13 175.770 0.000 . 1 . . . A 43 VAL C . 17716 1 462 . 1 1 43 43 VAL CA C 13 63.610 0.000 . 1 . . . A 43 VAL CA . 17716 1 463 . 1 1 43 43 VAL CB C 13 31.982 0.000 . 1 . . . A 43 VAL CB . 17716 1 464 . 1 1 43 43 VAL CG1 C 13 21.716 0.000 . 2 . . . A 43 VAL CG1 . 17716 1 465 . 1 1 43 43 VAL CG2 C 13 21.640 0.000 . 2 . . . A 43 VAL CG2 . 17716 1 466 . 1 1 43 43 VAL N N 15 124.724 0.000 . 1 . . . A 43 VAL N . 17716 1 467 . 1 1 44 44 MET H H 1 8.963 0.000 . 1 . . . A 44 MET H . 17716 1 468 . 1 1 44 44 MET HA H 1 4.545 0.000 . 1 . . . A 44 MET HA . 17716 1 469 . 1 1 44 44 MET HB2 H 1 2.542 0.000 . 2 . . . A 44 MET HB2 . 17716 1 470 . 1 1 44 44 MET HB3 H 1 2.038 0.000 . 2 . . . A 44 MET HB3 . 17716 1 471 . 1 1 44 44 MET HG2 H 1 2.038 0.000 . 2 . . . A 44 MET HG2 . 17716 1 472 . 1 1 44 44 MET HG3 H 1 1.919 0.000 . 2 . . . A 44 MET HG3 . 17716 1 473 . 1 1 44 44 MET HE1 H 1 2.121 0.000 . . . . . A 44 MET HE1 . 17716 1 474 . 1 1 44 44 MET HE2 H 1 2.121 0.000 . . . . . A 44 MET HE2 . 17716 1 475 . 1 1 44 44 MET HE3 H 1 2.121 0.000 . . . . . A 44 MET HE3 . 17716 1 476 . 1 1 44 44 MET C C 13 173.522 0.000 . 1 . . . A 44 MET C . 17716 1 477 . 1 1 44 44 MET CA C 13 53.558 0.000 . 1 . . . A 44 MET CA . 17716 1 478 . 1 1 44 44 MET CB C 13 34.351 0.000 . 1 . . . A 44 MET CB . 17716 1 479 . 1 1 44 44 MET CG C 13 33.798 0.000 . 1 . . . A 44 MET CG . 17716 1 480 . 1 1 44 44 MET CE C 13 20.207 0.000 . 1 . . . A 44 MET CE . 17716 1 481 . 1 1 44 44 MET N N 15 127.278 0.000 . 1 . . . A 44 MET N . 17716 1 482 . 1 1 45 45 GLU H H 1 8.668 0.000 . 1 . . . A 45 GLU H . 17716 1 483 . 1 1 45 45 GLU HA H 1 5.109 0.000 . 1 . . . A 45 GLU HA . 17716 1 484 . 1 1 45 45 GLU HB2 H 1 1.863 0.000 . 2 . . . A 45 GLU HB2 . 17716 1 485 . 1 1 45 45 GLU HB3 H 1 1.734 0.000 . 2 . . . A 45 GLU HB3 . 17716 1 486 . 1 1 45 45 GLU HG2 H 1 2.262 0.000 . 2 . . . A 45 GLU HG2 . 17716 1 487 . 1 1 45 45 GLU HG3 H 1 1.928 0.000 . 2 . . . A 45 GLU HG3 . 17716 1 488 . 1 1 45 45 GLU C C 13 176.320 0.000 . 1 . . . A 45 GLU C . 17716 1 489 . 1 1 45 45 GLU CA C 13 54.743 0.000 . 1 . . . A 45 GLU CA . 17716 1 490 . 1 1 45 45 GLU CB C 13 31.982 0.000 . 1 . . . A 45 GLU CB . 17716 1 491 . 1 1 45 45 GLU CG C 13 36.562 0.000 . 1 . . . A 45 GLU CG . 17716 1 492 . 1 1 45 45 GLU N N 15 122.374 0.000 . 1 . . . A 45 GLU N . 17716 1 493 . 1 1 46 46 THR H H 1 9.083 0.000 . 1 . . . A 46 THR H . 17716 1 494 . 1 1 46 46 THR HA H 1 4.757 0.000 . 1 . . . A 46 THR HA . 17716 1 495 . 1 1 46 46 THR HB H 1 4.848 0.000 . 1 . . . A 46 THR HB . 17716 1 496 . 1 1 46 46 THR HG1 H 1 5.486 0.000 . 1 . . . A 46 THR HG1 . 17716 1 497 . 1 1 46 46 THR HG21 H 1 0.967 0.000 . . . . . A 46 THR HG21 . 17716 1 498 . 1 1 46 46 THR HG22 H 1 0.967 0.000 . . . . . A 46 THR HG22 . 17716 1 499 . 1 1 46 46 THR HG23 H 1 0.967 0.000 . . . . . A 46 THR HG23 . 17716 1 500 . 1 1 46 46 THR C C 13 176.657 0.000 . 1 . . . A 46 THR C . 17716 1 501 . 1 1 46 46 THR CA C 13 61.317 0.000 . 1 . . . A 46 THR CA . 17716 1 502 . 1 1 46 46 THR CB C 13 70.203 0.000 . 1 . . . A 46 THR CB . 17716 1 503 . 1 1 46 46 THR CG2 C 13 21.321 0.000 . 1 . . . A 46 THR CG2 . 17716 1 504 . 1 1 46 46 THR N N 15 116.696 0.000 . 1 . . . A 46 THR N . 17716 1 505 . 1 1 47 47 ARG H H 1 8.580 0.000 . 1 . . . A 47 ARG H . 17716 1 506 . 1 1 47 47 ARG HA H 1 4.016 0.000 . 1 . . . A 47 ARG HA . 17716 1 507 . 1 1 47 47 ARG HB2 H 1 1.864 0.000 . 2 . . . A 47 ARG HB2 . 17716 1 508 . 1 1 47 47 ARG HB3 H 1 1.791 0.000 . 2 . . . A 47 ARG HB3 . 17716 1 509 . 1 1 47 47 ARG HG2 H 1 1.564 0.000 . 2 . . . A 47 ARG HG2 . 17716 1 510 . 1 1 47 47 ARG HG3 H 1 1.509 0.000 . 2 . . . A 47 ARG HG3 . 17716 1 511 . 1 1 47 47 ARG HD2 H 1 3.195 0.000 . 2 . . . A 47 ARG HD2 . 17716 1 512 . 1 1 47 47 ARG HD3 H 1 3.195 0.000 . 2 . . . A 47 ARG HD3 . 17716 1 513 . 1 1 47 47 ARG C C 13 176.519 0.000 . 1 . . . A 47 ARG C . 17716 1 514 . 1 1 47 47 ARG CA C 13 59.291 0.000 . 1 . . . A 47 ARG CA . 17716 1 515 . 1 1 47 47 ARG CB C 13 29.692 0.000 . 1 . . . A 47 ARG CB . 17716 1 516 . 1 1 47 47 ARG CG C 13 27.560 0.000 . 1 . . . A 47 ARG CG . 17716 1 517 . 1 1 47 47 ARG CD C 13 42.959 0.000 . 1 . . . A 47 ARG CD . 17716 1 518 . 1 1 47 47 ARG N N 15 119.546 0.000 . 1 . . . A 47 ARG N . 17716 1 519 . 1 1 48 48 ASP H H 1 7.884 0.000 . 1 . . . A 48 ASP H . 17716 1 520 . 1 1 48 48 ASP HA H 1 4.709 0.000 . 1 . . . A 48 ASP HA . 17716 1 521 . 1 1 48 48 ASP HB2 H 1 2.911 0.000 . 2 . . . A 48 ASP HB2 . 17716 1 522 . 1 1 48 48 ASP HB3 H 1 2.630 0.000 . 2 . . . A 48 ASP HB3 . 17716 1 523 . 1 1 48 48 ASP C C 13 176.519 0.000 . 1 . . . A 48 ASP C . 17716 1 524 . 1 1 48 48 ASP CA C 13 53.443 0.000 . 1 . . . A 48 ASP CA . 17716 1 525 . 1 1 48 48 ASP CB C 13 40.432 0.000 . 1 . . . A 48 ASP CB . 17716 1 526 . 1 1 48 48 ASP N N 15 114.579 0.000 . 1 . . . A 48 ASP N . 17716 1 527 . 1 1 49 49 GLY H H 1 7.838 0.000 . 1 . . . A 49 GLY H . 17716 1 528 . 1 1 49 49 GLY HA2 H 1 4.229 0.000 . 2 . . . A 49 GLY HA2 . 17716 1 529 . 1 1 49 49 GLY HA3 H 1 3.761 0.000 . 2 . . . A 49 GLY HA3 . 17716 1 530 . 1 1 49 49 GLY C C 13 174.547 0.000 . 1 . . . A 49 GLY C . 17716 1 531 . 1 1 49 49 GLY CA C 13 45.264 0.000 . 1 . . . A 49 GLY CA . 17716 1 532 . 1 1 49 49 GLY N N 15 107.958 0.000 . 1 . . . A 49 GLY N . 17716 1 533 . 1 1 50 50 THR H H 1 7.783 0.000 . 1 . . . A 50 THR H . 17716 1 534 . 1 1 50 50 THR HA H 1 4.100 0.000 . 1 . . . A 50 THR HA . 17716 1 535 . 1 1 50 50 THR HB H 1 4.151 0.000 . 1 . . . A 50 THR HB . 17716 1 536 . 1 1 50 50 THR HG21 H 1 1.030 0.000 . . . . . A 50 THR HG21 . 17716 1 537 . 1 1 50 50 THR HG22 H 1 1.030 0.000 . . . . . A 50 THR HG22 . 17716 1 538 . 1 1 50 50 THR HG23 H 1 1.030 0.000 . . . . . A 50 THR HG23 . 17716 1 539 . 1 1 50 50 THR C C 13 173.339 0.000 . 1 . . . A 50 THR C . 17716 1 540 . 1 1 50 50 THR CA C 13 63.381 0.000 . 1 . . . A 50 THR CA . 17716 1 541 . 1 1 50 50 THR CB C 13 68.781 0.000 . 1 . . . A 50 THR CB . 17716 1 542 . 1 1 50 50 THR CG2 C 13 21.242 0.000 . 1 . . . A 50 THR CG2 . 17716 1 543 . 1 1 50 50 THR N N 15 118.527 0.000 . 1 . . . A 50 THR N . 17716 1 544 . 1 1 51 51 LYS H H 1 8.569 0.000 . 1 . . . A 51 LYS H . 17716 1 545 . 1 1 51 51 LYS HA H 1 5.071 0.000 . 1 . . . A 51 LYS HA . 17716 1 546 . 1 1 51 51 LYS HB2 H 1 1.711 0.000 . 2 . . . A 51 LYS HB2 . 17716 1 547 . 1 1 51 51 LYS HB3 H 1 1.450 0.000 . 2 . . . A 51 LYS HB3 . 17716 1 548 . 1 1 51 51 LYS HG2 H 1 1.445 0.000 . 2 . . . A 51 LYS HG2 . 17716 1 549 . 1 1 51 51 LYS HG3 H 1 1.225 0.000 . 2 . . . A 51 LYS HG3 . 17716 1 550 . 1 1 51 51 LYS HD2 H 1 1.542 0.000 . 2 . . . A 51 LYS HD2 . 17716 1 551 . 1 1 51 51 LYS HD3 H 1 1.542 0.000 . 2 . . . A 51 LYS HD3 . 17716 1 552 . 1 1 51 51 LYS HE2 H 1 2.904 0.000 . 2 . . . A 51 LYS HE2 . 17716 1 553 . 1 1 51 51 LYS HE3 H 1 2.904 0.000 . 2 . . . A 51 LYS HE3 . 17716 1 554 . 1 1 51 51 LYS C C 13 176.137 0.000 . 1 . . . A 51 LYS C . 17716 1 555 . 1 1 51 51 LYS CA C 13 55.087 0.000 . 1 . . . A 51 LYS CA . 17716 1 556 . 1 1 51 51 LYS CB C 13 33.324 0.000 . 1 . . . A 51 LYS CB . 17716 1 557 . 1 1 51 51 LYS CG C 13 25.506 0.000 . 1 . . . A 51 LYS CG . 17716 1 558 . 1 1 51 51 LYS CD C 13 28.908 0.000 . 1 . . . A 51 LYS CD . 17716 1 559 . 1 1 51 51 LYS CE C 13 41.990 0.000 . 1 . . . A 51 LYS CE . 17716 1 560 . 1 1 51 51 LYS N N 15 125.284 0.000 . 1 . . . A 51 LYS N . 17716 1 561 . 1 1 52 52 ILE H H 1 8.887 0.000 . 1 . . . A 52 ILE H . 17716 1 562 . 1 1 52 52 ILE HA H 1 4.172 0.000 . 1 . . . A 52 ILE HA . 17716 1 563 . 1 1 52 52 ILE HB H 1 1.190 0.000 . 1 . . . A 52 ILE HB . 17716 1 564 . 1 1 52 52 ILE HG12 H 1 0.931 0.000 . 2 . . . A 52 ILE HG12 . 17716 1 565 . 1 1 52 52 ILE HG13 H 1 0.568 0.000 . 2 . . . A 52 ILE HG13 . 17716 1 566 . 1 1 52 52 ILE HG21 H 1 0.542 0.000 . . . . . A 52 ILE HG21 . 17716 1 567 . 1 1 52 52 ILE HG22 H 1 0.542 0.000 . . . . . A 52 ILE HG22 . 17716 1 568 . 1 1 52 52 ILE HG23 H 1 0.542 0.000 . . . . . A 52 ILE HG23 . 17716 1 569 . 1 1 52 52 ILE HD11 H 1 -0.067 0.000 . . . . . A 52 ILE HD11 . 17716 1 570 . 1 1 52 52 ILE HD12 H 1 -0.067 0.000 . . . . . A 52 ILE HD12 . 17716 1 571 . 1 1 52 52 ILE HD13 H 1 -0.067 0.000 . . . . . A 52 ILE HD13 . 17716 1 572 . 1 1 52 52 ILE C C 13 174.730 0.000 . 1 . . . A 52 ILE C . 17716 1 573 . 1 1 52 52 ILE CA C 13 59.559 0.000 . 1 . . . A 52 ILE CA . 17716 1 574 . 1 1 52 52 ILE CB C 13 41.853 0.000 . 1 . . . A 52 ILE CB . 17716 1 575 . 1 1 52 52 ILE CG1 C 13 26.454 0.000 . 1 . . . A 52 ILE CG1 . 17716 1 576 . 1 1 52 52 ILE CG2 C 13 17.294 0.000 . 1 . . . A 52 ILE CG2 . 17716 1 577 . 1 1 52 52 ILE CD1 C 13 12.434 0.000 . 1 . . . A 52 ILE CD1 . 17716 1 578 . 1 1 52 52 ILE N N 15 123.781 0.000 . 1 . . . A 52 ILE N . 17716 1 579 . 1 1 53 53 ILE H H 1 8.567 0.000 . 1 . . . A 53 ILE H . 17716 1 580 . 1 1 53 53 ILE HA H 1 4.081 0.000 . 1 . . . A 53 ILE HA . 17716 1 581 . 1 1 53 53 ILE HB H 1 1.683 0.000 . 1 . . . A 53 ILE HB . 17716 1 582 . 1 1 53 53 ILE HG12 H 1 1.489 0.000 . 2 . . . A 53 ILE HG12 . 17716 1 583 . 1 1 53 53 ILE HG13 H 1 1.100 0.000 . 2 . . . A 53 ILE HG13 . 17716 1 584 . 1 1 53 53 ILE HG21 H 1 0.763 0.000 . . . . . A 53 ILE HG21 . 17716 1 585 . 1 1 53 53 ILE HG22 H 1 0.763 0.000 . . . . . A 53 ILE HG22 . 17716 1 586 . 1 1 53 53 ILE HG23 H 1 0.763 0.000 . . . . . A 53 ILE HG23 . 17716 1 587 . 1 1 53 53 ILE HD11 H 1 0.776 0.000 . . . . . A 53 ILE HD11 . 17716 1 588 . 1 1 53 53 ILE HD12 H 1 0.776 0.000 . . . . . A 53 ILE HD12 . 17716 1 589 . 1 1 53 53 ILE HD13 H 1 0.776 0.000 . . . . . A 53 ILE HD13 . 17716 1 590 . 1 1 53 53 ILE C C 13 176.412 0.000 . 1 . . . A 53 ILE C . 17716 1 591 . 1 1 53 53 ILE CA C 13 60.476 0.000 . 1 . . . A 53 ILE CA . 17716 1 592 . 1 1 53 53 ILE CB C 13 37.431 0.000 . 1 . . . A 53 ILE CB . 17716 1 593 . 1 1 53 53 ILE CG1 C 13 28.191 0.000 . 1 . . . A 53 ILE CG1 . 17716 1 594 . 1 1 53 53 ILE CG2 C 13 17.689 0.000 . 1 . . . A 53 ILE CG2 . 17716 1 595 . 1 1 53 53 ILE CD1 C 13 12.434 0.000 . 1 . . . A 53 ILE CD1 . 17716 1 596 . 1 1 53 53 ILE N N 15 128.421 0.000 . 1 . . . A 53 ILE N . 17716 1 597 . 1 1 54 54 MET H H 1 8.886 0.000 . 1 . . . A 54 MET H . 17716 1 598 . 1 1 54 54 MET HA H 1 4.282 0.000 . 1 . . . A 54 MET HA . 17716 1 599 . 1 1 54 54 MET HB2 H 1 2.616 0.000 . 2 . . . A 54 MET HB2 . 17716 1 600 . 1 1 54 54 MET HB3 H 1 1.807 0.000 . 2 . . . A 54 MET HB3 . 17716 1 601 . 1 1 54 54 MET HG2 H 1 3.050 0.000 . 2 . . . A 54 MET HG2 . 17716 1 602 . 1 1 54 54 MET HG3 H 1 2.722 0.000 . 2 . . . A 54 MET HG3 . 17716 1 603 . 1 1 54 54 MET HE1 H 1 2.402 0.000 . . . . . A 54 MET HE1 . 17716 1 604 . 1 1 54 54 MET HE2 H 1 2.402 0.000 . . . . . A 54 MET HE2 . 17716 1 605 . 1 1 54 54 MET HE3 H 1 2.402 0.000 . . . . . A 54 MET HE3 . 17716 1 606 . 1 1 54 54 MET C C 13 174.547 0.000 . 1 . . . A 54 MET C . 17716 1 607 . 1 1 54 54 MET CA C 13 56.424 0.000 . 1 . . . A 54 MET CA . 17716 1 608 . 1 1 54 54 MET CB C 13 31.587 0.000 . 1 . . . A 54 MET CB . 17716 1 609 . 1 1 54 54 MET CG C 13 34.746 0.000 . 1 . . . A 54 MET CG . 17716 1 610 . 1 1 54 54 MET CE C 13 21.659 0.000 . 1 . . . A 54 MET CE . 17716 1 611 . 1 1 54 54 MET N N 15 126.582 0.000 . 1 . . . A 54 MET N . 17716 1 612 . 1 1 55 55 LYS H H 1 8.559 0.000 . 1 . . . A 55 LYS H . 17716 1 613 . 1 1 55 55 LYS HA H 1 4.704 0.000 . 1 . . . A 55 LYS HA . 17716 1 614 . 1 1 55 55 LYS HB2 H 1 1.987 0.000 . 2 . . . A 55 LYS HB2 . 17716 1 615 . 1 1 55 55 LYS HB3 H 1 1.758 0.000 . 2 . . . A 55 LYS HB3 . 17716 1 616 . 1 1 55 55 LYS HG2 H 1 1.452 0.000 . 2 . . . A 55 LYS HG2 . 17716 1 617 . 1 1 55 55 LYS HG3 H 1 1.352 0.000 . 2 . . . A 55 LYS HG3 . 17716 1 618 . 1 1 55 55 LYS HD2 H 1 1.680 0.000 . 2 . . . A 55 LYS HD2 . 17716 1 619 . 1 1 55 55 LYS HD3 H 1 1.680 0.000 . 2 . . . A 55 LYS HD3 . 17716 1 620 . 1 1 55 55 LYS HE2 H 1 2.967 0.000 . 2 . . . A 55 LYS HE2 . 17716 1 621 . 1 1 55 55 LYS HE3 H 1 2.967 0.000 . 2 . . . A 55 LYS HE3 . 17716 1 622 . 1 1 55 55 LYS C C 13 175.051 0.000 . 1 . . . A 55 LYS C . 17716 1 623 . 1 1 55 55 LYS CA C 13 55.431 0.000 . 1 . . . A 55 LYS CA . 17716 1 624 . 1 1 55 55 LYS CB C 13 34.193 0.000 . 1 . . . A 55 LYS CB . 17716 1 625 . 1 1 55 55 LYS CG C 13 24.875 0.000 . 1 . . . A 55 LYS CG . 17716 1 626 . 1 1 55 55 LYS CD C 13 28.908 0.000 . 1 . . . A 55 LYS CD . 17716 1 627 . 1 1 55 55 LYS CE C 13 41.990 0.000 . 1 . . . A 55 LYS CE . 17716 1 628 . 1 1 55 55 LYS N N 15 106.838 0.000 . 1 . . . A 55 LYS N . 17716 1 629 . 1 1 56 56 GLY H H 1 9.317 0.000 . 1 . . . A 56 GLY H . 17716 1 630 . 1 1 56 56 GLY HA2 H 1 4.097 0.000 . 2 . . . A 56 GLY HA2 . 17716 1 631 . 1 1 56 56 GLY HA3 H 1 3.761 0.000 . 2 . . . A 56 GLY HA3 . 17716 1 632 . 1 1 56 56 GLY C C 13 181.029 0.000 . 1 . . . A 56 GLY C . 17716 1 633 . 1 1 56 56 GLY CA C 13 44.461 0.000 . 1 . . . A 56 GLY CA . 17716 1 634 . 1 1 56 56 GLY N N 15 113.486 0.000 . 1 . . . A 56 GLY N . 17716 1 635 . 1 1 57 57 ASN H H 1 8.732 0.000 . 1 . . . A 57 ASN H . 17716 1 636 . 1 1 57 57 ASN HA H 1 4.730 0.000 . 1 . . . A 57 ASN HA . 17716 1 637 . 1 1 57 57 ASN HB2 H 1 3.484 0.000 . 2 . . . A 57 ASN HB2 . 17716 1 638 . 1 1 57 57 ASN HB3 H 1 2.500 0.000 . 2 . . . A 57 ASN HB3 . 17716 1 639 . 1 1 57 57 ASN HD21 H 1 7.229 0.000 . 2 . . . A 57 ASN HD21 . 17716 1 640 . 1 1 57 57 ASN HD22 H 1 7.343 0.000 . 2 . . . A 57 ASN HD22 . 17716 1 641 . 1 1 57 57 ASN C C 13 177.023 0.000 . 1 . . . A 57 ASN C . 17716 1 642 . 1 1 57 57 ASN CA C 13 53.978 0.000 . 1 . . . A 57 ASN CA . 17716 1 643 . 1 1 57 57 ASN CB C 13 37.273 0.000 . 1 . . . A 57 ASN CB . 17716 1 644 . 1 1 57 57 ASN N N 15 112.557 0.000 . 1 . . . A 57 ASN N . 17716 1 645 . 1 1 57 57 ASN ND2 N 15 110.256 0.000 . 1 . . . A 57 ASN ND2 . 17716 1 646 . 1 1 58 58 GLU H H 1 9.124 0.000 . 1 . . . A 58 GLU H . 17716 1 647 . 1 1 58 58 GLU HA H 1 4.374 0.000 . 1 . . . A 58 GLU HA . 17716 1 648 . 1 1 58 58 GLU HB2 H 1 1.810 0.000 . 2 . . . A 58 GLU HB2 . 17716 1 649 . 1 1 58 58 GLU HB3 H 1 1.621 0.000 . 2 . . . A 58 GLU HB3 . 17716 1 650 . 1 1 58 58 GLU HG2 H 1 2.397 0.000 . 2 . . . A 58 GLU HG2 . 17716 1 651 . 1 1 58 58 GLU HG3 H 1 1.872 0.000 . 2 . . . A 58 GLU HG3 . 17716 1 652 . 1 1 58 58 GLU C C 13 176.244 0.000 . 1 . . . A 58 GLU C . 17716 1 653 . 1 1 58 58 GLU CA C 13 54.743 0.000 . 1 . . . A 58 GLU CA . 17716 1 654 . 1 1 58 58 GLU CB C 13 27.797 0.000 . 1 . . . A 58 GLU CB . 17716 1 655 . 1 1 58 58 GLU CG C 13 36.661 0.000 . 1 . . . A 58 GLU CG . 17716 1 656 . 1 1 58 58 GLU N N 15 123.440 0.000 . 1 . . . A 58 GLU N . 17716 1 657 . 1 1 59 59 ILE H H 1 7.703 0.000 . 1 . . . A 59 ILE H . 17716 1 658 . 1 1 59 59 ILE HA H 1 3.627 0.000 . 1 . . . A 59 ILE HA . 17716 1 659 . 1 1 59 59 ILE HB H 1 1.605 0.000 . 1 . . . A 59 ILE HB . 17716 1 660 . 1 1 59 59 ILE HG12 H 1 1.320 0.000 . 2 . . . A 59 ILE HG12 . 17716 1 661 . 1 1 59 59 ILE HG13 H 1 0.918 0.000 . 2 . . . A 59 ILE HG13 . 17716 1 662 . 1 1 59 59 ILE HG21 H 1 0.711 0.000 . . . . . A 59 ILE HG21 . 17716 1 663 . 1 1 59 59 ILE HG22 H 1 0.711 0.000 . . . . . A 59 ILE HG22 . 17716 1 664 . 1 1 59 59 ILE HG23 H 1 0.711 0.000 . . . . . A 59 ILE HG23 . 17716 1 665 . 1 1 59 59 ILE HD11 H 1 0.698 0.000 . . . . . A 59 ILE HD11 . 17716 1 666 . 1 1 59 59 ILE HD12 H 1 0.698 0.000 . . . . . A 59 ILE HD12 . 17716 1 667 . 1 1 59 59 ILE HD13 H 1 0.698 0.000 . . . . . A 59 ILE HD13 . 17716 1 668 . 1 1 59 59 ILE C C 13 177.360 0.000 . 1 . . . A 59 ILE C . 17716 1 669 . 1 1 59 59 ILE CA C 13 64.833 0.000 . 1 . . . A 59 ILE CA . 17716 1 670 . 1 1 59 59 ILE CB C 13 37.826 0.000 . 1 . . . A 59 ILE CB . 17716 1 671 . 1 1 59 59 ILE CG1 C 13 27.165 0.000 . 1 . . . A 59 ILE CG1 . 17716 1 672 . 1 1 59 59 ILE CG2 C 13 17.057 0.000 . 1 . . . A 59 ILE CG2 . 17716 1 673 . 1 1 59 59 ILE CD1 C 13 12.434 0.000 . 1 . . . A 59 ILE CD1 . 17716 1 674 . 1 1 59 59 ILE N N 15 120.912 0.000 . 1 . . . A 59 ILE N . 17716 1 675 . 1 1 60 60 PHE H H 1 7.934 0.000 . 1 . . . A 60 PHE H . 17716 1 676 . 1 1 60 60 PHE HA H 1 4.483 0.000 . 1 . . . A 60 PHE HA . 17716 1 677 . 1 1 60 60 PHE HB2 H 1 3.187 0.000 . 2 . . . A 60 PHE HB2 . 17716 1 678 . 1 1 60 60 PHE HB3 H 1 3.109 0.000 . 2 . . . A 60 PHE HB3 . 17716 1 679 . 1 1 60 60 PHE HD1 H 1 7.287 0.000 . 3 . . . A 60 PHE HD1 . 17716 1 680 . 1 1 60 60 PHE HD2 H 1 7.287 0.000 . 3 . . . A 60 PHE HD2 . 17716 1 681 . 1 1 60 60 PHE C C 13 178.889 0.000 . 1 . . . A 60 PHE C . 17716 1 682 . 1 1 60 60 PHE CA C 13 60.514 0.000 . 1 . . . A 60 PHE CA . 17716 1 683 . 1 1 60 60 PHE CB C 13 38.063 0.000 . 1 . . . A 60 PHE CB . 17716 1 684 . 1 1 60 60 PHE N N 15 119.669 0.000 . 1 . . . A 60 PHE N . 17716 1 685 . 1 1 61 61 ARG H H 1 8.133 0.000 . 1 . . . A 61 ARG H . 17716 1 686 . 1 1 61 61 ARG HA H 1 4.037 0.000 . 1 . . . A 61 ARG HA . 17716 1 687 . 1 1 61 61 ARG HB2 H 1 1.488 0.000 . 2 . . . A 61 ARG HB2 . 17716 1 688 . 1 1 61 61 ARG HB3 H 1 1.413 0.000 . 2 . . . A 61 ARG HB3 . 17716 1 689 . 1 1 61 61 ARG HD2 H 1 3.204 0.000 . 2 . . . A 61 ARG HD2 . 17716 1 690 . 1 1 61 61 ARG HD3 H 1 3.204 0.000 . 2 . . . A 61 ARG HD3 . 17716 1 691 . 1 1 61 61 ARG C C 13 180.051 0.000 . 1 . . . A 61 ARG C . 17716 1 692 . 1 1 61 61 ARG CA C 13 58.832 0.000 . 1 . . . A 61 ARG CA . 17716 1 693 . 1 1 61 61 ARG CB C 13 31.597 0.000 . 1 . . . A 61 ARG CB . 17716 1 694 . 1 1 61 61 ARG N N 15 119.587 0.000 . 1 . . . A 61 ARG N . 17716 1 695 . 1 1 62 62 LEU H H 1 8.517 0.000 . 1 . . . A 62 LEU H . 17716 1 696 . 1 1 62 62 LEU HB2 H 1 2.023 0.000 . 2 . . . A 62 LEU HB2 . 17716 1 697 . 1 1 62 62 LEU HB3 H 1 1.378 0.000 . 2 . . . A 62 LEU HB3 . 17716 1 698 . 1 1 62 62 LEU CA C 13 57.227 0.000 . 1 . . . A 62 LEU CA . 17716 1 699 . 1 1 62 62 LEU CB C 13 41.236 0.000 . 1 . . . A 62 LEU CB . 17716 1 700 . 1 1 62 62 LEU N N 15 121.008 0.000 . 1 . . . A 62 LEU N . 17716 1 701 . 1 1 70 70 HIS C C 13 177.253 0.000 . 1 . . . A 70 HIS C . 17716 1 702 . 1 1 71 71 SER H H 1 8.652 0.000 . 1 . . . A 71 SER H . 17716 1 703 . 1 1 71 71 SER C C 13 173.461 0.000 . 1 . . . A 71 SER C . 17716 1 704 . 1 1 71 71 SER CA C 13 58.259 0.000 . 1 . . . A 71 SER CA . 17716 1 705 . 1 1 71 71 SER N N 15 121.301 0.000 . 1 . . . A 71 SER N . 17716 1 706 . 1 1 72 72 GLU H H 1 8.705 0.000 . 1 . . . A 72 GLU H . 17716 1 707 . 1 1 72 72 GLU C C 13 176.916 0.000 . 1 . . . A 72 GLU C . 17716 1 708 . 1 1 72 72 GLU CA C 13 54.781 0.000 . 1 . . . A 72 GLU CA . 17716 1 709 . 1 1 72 72 GLU CB C 13 30.008 0.000 . 1 . . . A 72 GLU CB . 17716 1 710 . 1 1 72 72 GLU CG C 13 36.167 0.000 . 1 . . . A 72 GLU CG . 17716 1 711 . 1 1 72 72 GLU N N 15 122.601 0.000 . 1 . . . A 72 GLU N . 17716 1 712 . 1 1 73 73 GLY H H 1 8.441 0.000 . 1 . . . A 73 GLY H . 17716 1 713 . 1 1 73 73 GLY HA2 H 1 3.942 0.000 . 2 . . . A 73 GLY HA2 . 17716 1 714 . 1 1 73 73 GLY HA3 H 1 3.942 0.000 . 2 . . . A 73 GLY HA3 . 17716 1 715 . 1 1 73 73 GLY C C 13 173.736 0.000 . 1 . . . A 73 GLY C . 17716 1 716 . 1 1 73 73 GLY CA C 13 45.264 0.000 . 1 . . . A 73 GLY CA . 17716 1 717 . 1 1 73 73 GLY N N 15 110.370 0.000 . 1 . . . A 73 GLY N . 17716 1 718 . 1 1 74 74 GLY H H 1 7.926 0.000 . 1 . . . A 74 GLY H . 17716 1 719 . 1 1 74 74 GLY CA C 13 46.028 0.000 . 1 . . . A 74 GLY CA . 17716 1 720 . 1 1 74 74 GLY N N 15 115.234 0.000 . 1 . . . A 74 GLY N . 17716 1 stop_ save_