data_25394 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25394 _Entry.Title ; complex structure of Dvl PDZ domain with ligand ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-28 _Entry.Accession_date 2015-12-28 _Entry.Last_release_date 2015-12-28 _Entry.Original_release_date 2015-12-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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 Xinxin Zhang . . . 25394 2 Jie Zheng . J. . 25394 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' . 25394 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Dvl . 25394 PDZ . 25394 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25394 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 25394 '1H chemical shifts' 65 25394 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-12-28 . original BMRB . 25394 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MX6 'BMRB Entry Tracking System' 25394 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25394 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Protein-ligand interaction decoded by NMR chemical shift analysis ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xinxin Zhang . . . 25394 1 2 Jie Zheng . J. . 25394 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25394 _Assembly.ID 1 _Assembly.Name 'complex of Dvl PDZ domain with ligand' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 25394 1 2 entity_2 2 $entity_2 B . yes native no no . . . 25394 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25394 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; NIITVTLNMERHHFLGISIV GQSNDRGDGGIYIGSIMKGG AVAADGRIEPGDMLLQVNDV NFENMSNDDAVRVLREIVSQ TGPISLTVAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9632.958 _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 1 248 ASN . 25394 1 2 249 ILE . 25394 1 3 250 ILE . 25394 1 4 251 THR . 25394 1 5 252 VAL . 25394 1 6 253 THR . 25394 1 7 254 LEU . 25394 1 8 255 ASN . 25394 1 9 256 MET . 25394 1 10 257 GLU . 25394 1 11 258 ARG . 25394 1 12 259 HIS . 25394 1 13 260 HIS . 25394 1 14 261 PHE . 25394 1 15 262 LEU . 25394 1 16 263 GLY . 25394 1 17 264 ILE . 25394 1 18 265 SER . 25394 1 19 266 ILE . 25394 1 20 267 VAL . 25394 1 21 268 GLY . 25394 1 22 269 GLN . 25394 1 23 270 SER . 25394 1 24 271 ASN . 25394 1 25 272 ASP . 25394 1 26 273 ARG . 25394 1 27 274 GLY . 25394 1 28 275 ASP . 25394 1 29 276 GLY . 25394 1 30 277 GLY . 25394 1 31 278 ILE . 25394 1 32 279 TYR . 25394 1 33 280 ILE . 25394 1 34 281 GLY . 25394 1 35 282 SER . 25394 1 36 283 ILE . 25394 1 37 284 MET . 25394 1 38 285 LYS . 25394 1 39 286 GLY . 25394 1 40 287 GLY . 25394 1 41 288 ALA . 25394 1 42 289 VAL . 25394 1 43 290 ALA . 25394 1 44 291 ALA . 25394 1 45 292 ASP . 25394 1 46 293 GLY . 25394 1 47 294 ARG . 25394 1 48 295 ILE . 25394 1 49 296 GLU . 25394 1 50 297 PRO . 25394 1 51 298 GLY . 25394 1 52 299 ASP . 25394 1 53 300 MET . 25394 1 54 301 LEU . 25394 1 55 302 LEU . 25394 1 56 303 GLN . 25394 1 57 304 VAL . 25394 1 58 305 ASN . 25394 1 59 306 ASP . 25394 1 60 307 VAL . 25394 1 61 308 ASN . 25394 1 62 309 PHE . 25394 1 63 310 GLU . 25394 1 64 311 ASN . 25394 1 65 312 MET . 25394 1 66 313 SER . 25394 1 67 314 ASN . 25394 1 68 315 ASP . 25394 1 69 316 ASP . 25394 1 70 317 ALA . 25394 1 71 318 VAL . 25394 1 72 319 ARG . 25394 1 73 320 VAL . 25394 1 74 321 LEU . 25394 1 75 322 ARG . 25394 1 76 323 GLU . 25394 1 77 324 ILE . 25394 1 78 325 VAL . 25394 1 79 326 SER . 25394 1 80 327 GLN . 25394 1 81 328 THR . 25394 1 82 329 GLY . 25394 1 83 330 PRO . 25394 1 84 331 ILE . 25394 1 85 332 SER . 25394 1 86 333 LEU . 25394 1 87 334 THR . 25394 1 88 335 VAL . 25394 1 89 336 ALA . 25394 1 90 337 LYS . 25394 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 . ASN 1 1 25394 1 . ILE 2 2 25394 1 . ILE 3 3 25394 1 . THR 4 4 25394 1 . VAL 5 5 25394 1 . THR 6 6 25394 1 . LEU 7 7 25394 1 . ASN 8 8 25394 1 . MET 9 9 25394 1 . GLU 10 10 25394 1 . ARG 11 11 25394 1 . HIS 12 12 25394 1 . HIS 13 13 25394 1 . PHE 14 14 25394 1 . LEU 15 15 25394 1 . GLY 16 16 25394 1 . ILE 17 17 25394 1 . SER 18 18 25394 1 . ILE 19 19 25394 1 . VAL 20 20 25394 1 . GLY 21 21 25394 1 . GLN 22 22 25394 1 . SER 23 23 25394 1 . ASN 24 24 25394 1 . ASP 25 25 25394 1 . ARG 26 26 25394 1 . GLY 27 27 25394 1 . ASP 28 28 25394 1 . GLY 29 29 25394 1 . GLY 30 30 25394 1 . ILE 31 31 25394 1 . TYR 32 32 25394 1 . ILE 33 33 25394 1 . GLY 34 34 25394 1 . SER 35 35 25394 1 . ILE 36 36 25394 1 . MET 37 37 25394 1 . LYS 38 38 25394 1 . GLY 39 39 25394 1 . GLY 40 40 25394 1 . ALA 41 41 25394 1 . VAL 42 42 25394 1 . ALA 43 43 25394 1 . ALA 44 44 25394 1 . ASP 45 45 25394 1 . GLY 46 46 25394 1 . ARG 47 47 25394 1 . ILE 48 48 25394 1 . GLU 49 49 25394 1 . PRO 50 50 25394 1 . GLY 51 51 25394 1 . ASP 52 52 25394 1 . MET 53 53 25394 1 . LEU 54 54 25394 1 . LEU 55 55 25394 1 . GLN 56 56 25394 1 . VAL 57 57 25394 1 . ASN 58 58 25394 1 . ASP 59 59 25394 1 . VAL 60 60 25394 1 . ASN 61 61 25394 1 . PHE 62 62 25394 1 . GLU 63 63 25394 1 . ASN 64 64 25394 1 . MET 65 65 25394 1 . SER 66 66 25394 1 . ASN 67 67 25394 1 . ASP 68 68 25394 1 . ASP 69 69 25394 1 . ALA 70 70 25394 1 . VAL 71 71 25394 1 . ARG 72 72 25394 1 . VAL 73 73 25394 1 . LEU 74 74 25394 1 . ARG 75 75 25394 1 . GLU 76 76 25394 1 . ILE 77 77 25394 1 . VAL 78 78 25394 1 . SER 79 79 25394 1 . GLN 80 80 25394 1 . THR 81 81 25394 1 . GLY 82 82 25394 1 . PRO 83 83 25394 1 . ILE 84 84 25394 1 . SER 85 85 25394 1 . LEU 86 86 25394 1 . THR 87 87 25394 1 . VAL 88 88 25394 1 . ALA 89 89 25394 1 . LYS 90 90 25394 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 25394 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XWV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 3 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 303.360 _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 . PHQ . 25394 2 2 . TRP . 25394 2 3 . VAL . 25394 2 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 . PHQ 1 1 25394 2 . TRP 2 2 25394 2 . VAL 3 3 25394 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25394 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 25394 1 2 2 $entity_2 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25394 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 25394 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 25394 1 2 2 $entity_2 . 'obtained from a vendor' . . . . . . . . . . . . . . . . 25394 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PHQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PHQ _Chem_comp.Entry_ID 25394 _Chem_comp.ID PHQ _Chem_comp.Provenance PDB _Chem_comp.Name 'benzyl chlorocarbonate' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PHQ _Chem_comp.PDB_code PHQ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces BZO,CBZ _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PHQ _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H7 Cl O2' _Chem_comp.Formula_weight 170.593 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1QDU _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ClC(=O)OCc1ccccc1 SMILES ACDLabs 12.01 25394 PHQ ClC(=O)OCc1ccccc1 SMILES CACTVS 3.370 25394 PHQ ClC(=O)OCc1ccccc1 SMILES_CANONICAL CACTVS 3.370 25394 PHQ HSDAJNMJOMSNEV-UHFFFAOYSA-N InChIKey InChI 1.03 25394 PHQ InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2 InChI InChI 1.03 25394 PHQ c1ccc(cc1)COC(=O)Cl SMILES 'OpenEye OEToolkits' 1.7.0 25394 PHQ c1ccc(cc1)COC(=O)Cl SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25394 PHQ 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 'benzyl carbonochloridate' 'SYSTEMATIC NAME' ACDLabs 12.01 25394 PHQ 'phenylmethyl carbonochloridate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 25394 PHQ stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 60.507 . 80.625 . 55.026 . -2.268 -0.284 0.001 1 . 25394 PHQ O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 61.691 . 80.415 . 55.366 . -2.582 -1.456 -0.008 2 . 25394 PHQ O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 59.874 . 79.798 . 54.082 . -0.970 0.063 0.003 3 . 25394 PHQ C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 60.663 . 78.718 . 53.534 . 0.001 -1.017 -0.006 4 . 25394 PHQ C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 59.856 . 77.875 . 52.568 . 1.393 -0.440 -0.003 5 . 25394 PHQ C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 59.055 . 78.460 . 51.535 . 2.033 -0.184 1.196 6 . 25394 PHQ C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 58.306 . 77.624 . 50.643 . 3.310 0.345 1.199 7 . 25394 PHQ C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 58.350 . 76.204 . 50.776 . 3.947 0.618 0.003 8 . 25394 PHQ C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 59.146 . 75.611 . 51.802 . 3.309 0.362 -1.195 9 . 25394 PHQ C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 59.893 . 76.446 . 52.691 . 2.033 -0.171 -1.199 10 . 25394 PHQ CL1 CL1 CL1 CL1 . CL . . N 0 . . . 0 no yes . . . . 59.617 . 81.978 . 55.740 . -3.495 0.943 0.004 11 . 25394 PHQ H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 61.524 . 79.144 . 52.998 . -0.137 -1.637 0.879 12 . 25394 PHQ H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 61.009 . 78.078 . 54.359 . -0.139 -1.623 -0.901 13 . 25394 PHQ H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 59.015 . 79.534 . 51.428 . 1.534 -0.398 2.130 14 . 25394 PHQ H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . 57.705 . 78.072 . 49.866 . 3.809 0.545 2.135 15 . 25394 PHQ H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 57.782 . 75.579 . 50.102 . 4.945 1.032 0.006 16 . 25394 PHQ H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . 59.184 . 74.537 . 51.906 . 3.807 0.576 -2.129 17 . 25394 PHQ H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 60.494 . 75.994 . 53.466 . 1.535 -0.375 -2.135 18 . 25394 PHQ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 no N 1 . 25394 PHQ 2 . SING C1 O2 no N 2 . 25394 PHQ 3 . SING C1 CL1 no N 3 . 25394 PHQ 4 . SING O2 C2 no N 4 . 25394 PHQ 5 . SING C2 C3 no N 5 . 25394 PHQ 6 . SING C2 H21 no N 6 . 25394 PHQ 7 . SING C2 H22 no N 7 . 25394 PHQ 8 . DOUB C3 C4 yes N 8 . 25394 PHQ 9 . SING C3 C8 yes N 9 . 25394 PHQ 10 . SING C4 C5 yes N 10 . 25394 PHQ 11 . SING C4 H41 no N 11 . 25394 PHQ 12 . DOUB C5 C6 yes N 12 . 25394 PHQ 13 . SING C5 H51 no N 13 . 25394 PHQ 14 . SING C6 C7 yes N 14 . 25394 PHQ 15 . SING C6 H61 no N 15 . 25394 PHQ 16 . DOUB C7 C8 yes N 16 . 25394 PHQ 17 . SING C7 H71 no N 17 . 25394 PHQ 18 . SING C8 H81 no N 18 . 25394 PHQ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25394 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 25394 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 10 . . mM . . . . 25394 1 3 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 25394 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25394 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 25394 1 pH 7.5 . pH 25394 1 pressure 1 . atm 25394 1 temperature 298 . K 25394 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25394 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25394 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25394 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker _NMR_spectrometer.Entry_ID 25394 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25394 _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 Bruker Bruker Avance . 600 . . . 25394 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 25394 _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 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker . . . . . . . . . . . . . . . . 25394 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker . . . . . . . . . . . . . . . . 25394 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker . . . . . . . . . . . . . . . . 25394 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker . . . . . . . . . . . . . . . . 25394 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker . . . . . . . . . . . . . . . . 25394 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 25394 _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 internal indirect 0.25144953 . . . . . . . . . 25394 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 25394 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132905 . . . . . . . . . 25394 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 25394 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-13C NOESY' . . . 25394 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 . 2 2 1 1 PHQ HB2 H 1 4.78578 0.0 . 2 . . . . 1 CBZ HB2 . 25394 1 2 . 2 2 1 1 PHQ HD1 H 1 7.107115 0.0 . 3 . . . . 1 CBZ HD1 . 25394 1 3 . 2 2 1 1 PHQ HE1 H 1 7.136735 0.0 . 3 . . . . 1 CBZ HE1 . 25394 1 4 . 2 2 2 2 TRP H H 1 6.98018 0.0 . 1 . . . . 2 TRP H . 25394 1 5 . 2 2 2 2 TRP HA H 1 4.35909 0.0 . 1 . . . . 2 TRP HA . 25394 1 6 . 2 2 2 2 TRP HB2 H 1 3.150195 0.0 . 2 . . . . 2 TRP HB2 . 25394 1 7 . 2 2 2 2 TRP HD1 H 1 7.18582 0.0 . 1 . . . . 2 TRP HD1 . 25394 1 8 . 2 2 2 2 TRP HE3 H 1 7.45886 0.0 . 1 . . . . 2 TRP HE3 . 25394 1 9 . 2 2 2 2 TRP HZ2 H 1 7.31395 0.0 . 1 . . . . 2 TRP HZ2 . 25394 1 10 . 2 2 2 2 TRP HZ3 H 1 7.03466 0.0 . 1 . . . . 2 TRP HZ3 . 25394 1 11 . 2 2 2 2 TRP HH2 H 1 6.9638975 0.0 . 1 . . . . 2 TRP HH2 . 25394 1 12 . 2 2 3 3 VAL H H 1 7.4241 0.0 . 1 . . . . 3 VAL H . 25394 1 13 . 2 2 3 3 VAL HB H 1 1.87134666667 0.0 . 1 . . . . 3 VAL HB . 25394 1 14 . 2 2 3 3 VAL HG11 H 1 0.659175 0.0 . 2 . . . . 3 VAL HG11 . 25394 1 15 . 2 2 3 3 VAL HG12 H 1 0.659175 0.0 . 2 . . . . 3 VAL HG12 . 25394 1 16 . 2 2 3 3 VAL HG13 H 1 0.659175 0.0 . 2 . . . . 3 VAL HG13 . 25394 1 17 . 2 2 3 3 VAL HG21 H 1 0.873865185185 0.0 . 2 . . . . 3 VAL HG21 . 25394 1 18 . 2 2 3 3 VAL HG22 H 1 0.873865185185 0.0 . 2 . . . . 3 VAL HG22 . 25394 1 19 . 2 2 3 3 VAL HG23 H 1 0.873865185185 0.0 . 2 . . . . 3 VAL HG23 . 25394 1 20 . 1 1 9 9 MET HE1 H 1 1.60284 0.0 . 1 . . . A 256 MET HE1 . 25394 1 21 . 1 1 9 9 MET HE2 H 1 1.60284 0.0 . 1 . . . A 256 MET HE2 . 25394 1 22 . 1 1 9 9 MET HE3 H 1 1.60284 0.0 . 1 . . . A 256 MET HE3 . 25394 1 23 . 1 1 9 9 MET CE C 13 12.43449 0.0 . 1 . . . A 256 MET CE . 25394 1 24 . 1 1 15 15 LEU HB2 H 1 1.38502 0.0 . 2 . . . A 262 LEU HB2 . 25394 1 25 . 1 1 15 15 LEU CB C 13 39.4291 0.0 . 1 . . . A 262 LEU CB . 25394 1 26 . 1 1 17 17 ILE HD11 H 1 0.40567 0.0 . 1 . . . A 264 ILE HD11 . 25394 1 27 . 1 1 17 17 ILE HD12 H 1 0.40567 0.0 . 1 . . . A 264 ILE HD12 . 25394 1 28 . 1 1 17 17 ILE HD13 H 1 0.40567 0.0 . 1 . . . A 264 ILE HD13 . 25394 1 29 . 1 1 17 17 ILE CD1 C 13 10.03581 0.0 . 1 . . . A 264 ILE CD1 . 25394 1 30 . 1 1 19 19 ILE HG12 H 1 1.28878 0.0 . 2 . . . A 266 ILE HG12 . 25394 1 31 . 1 1 19 19 ILE HG21 H 1 0.50312 0.0 . 1 . . . A 266 ILE HG21 . 25394 1 32 . 1 1 19 19 ILE HG22 H 1 0.50312 0.0 . 1 . . . A 266 ILE HG22 . 25394 1 33 . 1 1 19 19 ILE HG23 H 1 0.50312 0.0 . 1 . . . A 266 ILE HG23 . 25394 1 34 . 1 1 19 19 ILE HD11 H 1 0.3450075 0.0 . 1 . . . A 266 ILE HD11 . 25394 1 35 . 1 1 19 19 ILE HD12 H 1 0.3450075 0.0 . 1 . . . A 266 ILE HD12 . 25394 1 36 . 1 1 19 19 ILE HD13 H 1 0.3450075 0.0 . 1 . . . A 266 ILE HD13 . 25394 1 37 . 1 1 19 19 ILE CG1 C 13 20.0145033333 0.0 . 1 . . . A 266 ILE CG1 . 25394 1 38 . 1 1 19 19 ILE CG2 C 13 15.65883 0.0 . 1 . . . A 266 ILE CG2 . 25394 1 39 . 1 1 19 19 ILE CD1 C 13 9.0716675 0.0 . 1 . . . A 266 ILE CD1 . 25394 1 40 . 1 1 31 31 ILE HG21 H 1 0.51146 0.0 . 1 . . . A 278 ILE HG21 . 25394 1 41 . 1 1 31 31 ILE HG22 H 1 0.51146 0.0 . 1 . . . A 278 ILE HG22 . 25394 1 42 . 1 1 31 31 ILE HG23 H 1 0.51146 0.0 . 1 . . . A 278 ILE HG23 . 25394 1 43 . 1 1 31 31 ILE CG2 C 13 16.628805 0.0 . 1 . . . A 278 ILE CG2 . 25394 1 44 . 1 1 37 37 MET HB2 H 1 1.68980666667 0.0 . 2 . . . A 284 MET HB2 . 25394 1 45 . 1 1 37 37 MET HE1 H 1 1.167791 0.0 . 1 . . . A 284 MET HE1 . 25394 1 46 . 1 1 37 37 MET HE2 H 1 1.167791 0.0 . 1 . . . A 284 MET HE2 . 25394 1 47 . 1 1 37 37 MET HE3 H 1 1.167791 0.0 . 1 . . . A 284 MET HE3 . 25394 1 48 . 1 1 37 37 MET CB C 13 32.2002333333 0.0 . 1 . . . A 284 MET CB . 25394 1 49 . 1 1 37 37 MET CE C 13 13.838176 0.0 . 1 . . . A 284 MET CE . 25394 1 50 . 1 1 42 42 VAL HA H 1 3.26384 0.0 . 1 . . . A 289 VAL HA . 25394 1 51 . 1 1 42 42 VAL HB H 1 1.81024 0.0 . 1 . . . A 289 VAL HB . 25394 1 52 . 1 1 42 42 VAL CA C 13 24.08885 0.0 . 1 . . . A 289 VAL CA . 25394 1 53 . 1 1 42 42 VAL CB C 13 28.93541 0.0 . 1 . . . A 289 VAL CB . 25394 1 54 . 1 1 43 43 ALA HB1 H 1 1.29119 0.0 . 1 . . . A 290 ALA HB1 . 25394 1 55 . 1 1 43 43 ALA HB2 H 1 1.29119 0.0 . 1 . . . A 290 ALA HB2 . 25394 1 56 . 1 1 43 43 ALA HB3 H 1 1.29119 0.0 . 1 . . . A 290 ALA HB3 . 25394 1 57 . 1 1 43 43 ALA CB C 13 15.97122 0.0 . 1 . . . A 290 ALA CB . 25394 1 58 . 1 1 70 70 ALA HB1 H 1 1.083985 0.0 . 1 . . . A 317 ALA HB1 . 25394 1 59 . 1 1 70 70 ALA HB2 H 1 1.083985 0.0 . 1 . . . A 317 ALA HB2 . 25394 1 60 . 1 1 70 70 ALA HB3 H 1 1.083985 0.0 . 1 . . . A 317 ALA HB3 . 25394 1 61 . 1 1 70 70 ALA CB C 13 16.28361 0.0 . 1 . . . A 317 ALA CB . 25394 1 62 . 1 1 71 71 VAL HB H 1 2.05147 0.0 . 1 . . . A 318 VAL HB . 25394 1 63 . 1 1 71 71 VAL HG11 H 1 0.98104 0.0 . 2 . . . A 318 VAL HG11 . 25394 1 64 . 1 1 71 71 VAL HG12 H 1 0.98104 0.0 . 2 . . . A 318 VAL HG12 . 25394 1 65 . 1 1 71 71 VAL HG13 H 1 0.98104 0.0 . 2 . . . A 318 VAL HG13 . 25394 1 66 . 1 1 71 71 VAL HG21 H 1 0.99332 0.0 . 2 . . . A 318 VAL HG21 . 25394 1 67 . 1 1 71 71 VAL HG22 H 1 0.99332 0.0 . 2 . . . A 318 VAL HG22 . 25394 1 68 . 1 1 71 71 VAL HG23 H 1 0.99332 0.0 . 2 . . . A 318 VAL HG23 . 25394 1 69 . 1 1 71 71 VAL CB C 13 28.72048 0.0 . 1 . . . A 318 VAL CB . 25394 1 70 . 1 1 71 71 VAL CG1 C 13 19.41168 0.0 . 2 . . . A 318 VAL CG1 . 25394 1 71 . 1 1 71 71 VAL CG2 C 13 20.965475 0.0 . 2 . . . A 318 VAL CG2 . 25394 1 72 . 1 1 74 74 LEU HB2 H 1 1.10885 0.0 . 2 . . . A 321 LEU HB2 . 25394 1 73 . 1 1 74 74 LEU HG H 1 1.67262 0.0 . 1 . . . A 321 LEU HG . 25394 1 74 . 1 1 74 74 LEU CB C 13 38.842735 0.0 . 1 . . . A 321 LEU CB . 25394 1 75 . 1 1 74 74 LEU CG C 13 30.96595 0.0 . 1 . . . A 321 LEU CG . 25394 1 76 . 1 1 75 75 ARG HB2 H 1 1.77513 0.0 . 2 . . . A 322 ARG HB2 . 25394 1 77 . 1 1 75 75 ARG HG2 H 1 1.66033 0.0 . 2 . . . A 322 ARG HG2 . 25394 1 78 . 1 1 75 75 ARG HD2 H 1 2.77295 0.0 . 2 . . . A 322 ARG HD2 . 25394 1 79 . 1 1 75 75 ARG CB C 13 27.209345 0.0 . 1 . . . A 322 ARG CB . 25394 1 80 . 1 1 75 75 ARG CG C 13 24.791605 0.0 . 1 . . . A 322 ARG CG . 25394 1 81 . 1 1 75 75 ARG CD C 13 40.998685 0.0 . 1 . . . A 322 ARG CD . 25394 1 82 . 1 1 77 77 ILE HB H 1 1.61825 0.0 . 1 . . . A 324 ILE HB . 25394 1 83 . 1 1 77 77 ILE CB C 13 35.808 0.0 . 1 . . . A 324 ILE CB . 25394 1 84 . 1 1 78 78 VAL HB H 1 15.443985 0.0 . 1 . . . A 325 VAL HB . 25394 1 85 . 1 1 78 78 VAL HG21 H 1 1.11029 0.0 . 2 . . . A 325 VAL HG21 . 25394 1 86 . 1 1 78 78 VAL HG22 H 1 1.11029 0.0 . 2 . . . A 325 VAL HG22 . 25394 1 87 . 1 1 78 78 VAL HG23 H 1 1.11029 0.0 . 2 . . . A 325 VAL HG23 . 25394 1 88 . 1 1 78 78 VAL CB C 13 15.597025 0.0 . 1 . . . A 325 VAL CB . 25394 1 89 . 1 1 78 78 VAL CG2 C 13 19.25132 0.0 . 2 . . . A 325 VAL CG2 . 25394 1 stop_ save_