data_34474 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34474 _Entry.Title ; Solution structure of PD-i3 peptide inhibitor of the human PD-1 extracellular domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-09 _Entry.Accession_date 2020-01-09 _Entry.Last_release_date 2020-01-17 _Entry.Original_release_date 2020-01-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34474 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Guardiola S. . . . 34474 2 M. Varese M. . . . 34474 3 J. Garcia J. . . . 34474 4 E. Giralt E. . . . 34474 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 34474 Immunotherapy . 34474 'computational design' . 34474 'heterochiral peptide' . 34474 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34474 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 33 34474 '1H chemical shifts' 69 34474 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 . . 2023-02-17 2020-01-09 update BMRB 'update entry citation' 34474 1 . . 2021-02-04 2020-01-09 original author 'original release' 34474 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6TVJ . 34474 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34474 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34163753 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Target-templated de novo design of macrocyclic d-/l-peptides: discovery of drug-like inhibitors of PD-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 12 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _Citation.Journal_CSD 0353 _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 5164 _Citation.Page_last 5170 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Salvador Guardiola S. . . . 34474 1 2 Monica Varese M. . . . 34474 1 3 Xavier Roig X. . . . 34474 1 4 Macarena Sanchez-Navarro M. . . . 34474 1 5 Jesus Garcia J. . . . 34474 1 6 Ernest Giralt E. . . . 34474 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34474 _Assembly.ID 1 _Assembly.Name TRP-DTR-VAL-DPR-GLU-ALA-DLY-ASP _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 A yes . . . . . . 34474 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34474 _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 ; LXXRYXDTMY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1345.524 _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 . LEU . 34474 1 2 . DGL . 34474 1 3 . DAR . 34474 1 4 . ARG . 34474 1 5 . TYR . 34474 1 6 . DPR . 34474 1 7 . ASP . 34474 1 8 . THR . 34474 1 9 . MET . 34474 1 10 . TYR . 34474 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 . LEU 1 1 34474 1 . DGL 2 2 34474 1 . DAR 3 3 34474 1 . ARG 4 4 34474 1 . TYR 5 5 34474 1 . DPR 6 6 34474 1 . ASP 7 7 34474 1 . THR 8 8 34474 1 . MET 9 9 34474 1 . TYR 10 10 34474 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34474 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34474 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 34474 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34474 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAR _Chem_comp.Entry_ID 34474 _Chem_comp.ID DAR _Chem_comp.Provenance PDB _Chem_comp.Name D-ARGININE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAR _Chem_comp.PDB_code DAR _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 . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code DAR _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 _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 'C6 H15 N4 O2' _Chem_comp.Formula_weight 175.209 _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 yes _Chem_comp.Model_coordinates_db_code 1CZQ _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 C(CC(C(=O)O)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 34474 DAR C(C[C@H](C(=O)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34474 DAR InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 InChI InChI 1.03 34474 DAR N[C@H](CCCNC(N)=[NH2+])C(O)=O SMILES_CANONICAL CACTVS 3.341 34474 DAR N[CH](CCCNC(N)=[NH2+])C(O)=O SMILES CACTVS 3.341 34474 DAR O=C(O)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 34474 DAR ODKSFYDXXFIFQN-SCSAIBSYSA-O InChIKey InChI 1.03 34474 DAR 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 [amino-[[(4R)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34474 DAR amino{[(4R)-4-amino-4-carboxybutyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 34474 DAR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 17.418 . -6.202 . 32.216 . -2.318 1.786 -0.308 1 . 34474 DAR CA CA CA CA . C . . R 0 . . . 1 no no . . . . 18.673 . -6.893 . 32.489 . -2.260 0.486 0.373 2 . 34474 DAR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 18.480 . -8.408 . 32.369 . -1.023 -0.282 -0.099 3 . 34474 DAR CG CG CG CG . C . . N 0 . . . 1 no no . . . . 18.169 . -8.847 . 30.969 . 0.238 0.463 0.342 4 . 34474 DAR CD CD CD CD . C . . N 0 . . . 1 no no . . . . 19.397 . -8.762 . 30.070 . 1.475 -0.305 -0.130 5 . 34474 DAR NE NE NE NE . N . . N 0 . . . 1 no no . . . . 19.715 . -7.408 . 29.607 . 2.683 0.409 0.292 6 . 34474 DAR CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 20.121 . -7.134 . 28.370 . 3.917 -0.093 -0.019 7 . 34474 DAR NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 20.248 . -8.118 . 27.481 . 4.020 -1.229 -0.705 8 . 34474 DAR NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 no no . . . . 20.409 . -5.891 . 28.015 . 5.015 0.556 0.365 9 . 34474 DAR C C C C . C . . N 0 . . . 1 no no . . . . 19.313 . -6.582 . 33.833 . -3.499 -0.308 0.047 10 . 34474 DAR O O O O . O . . N 0 . . . 1 no no . . . . 19.994 . -7.423 . 34.421 . -3.870 -1.327 0.838 11 . 34474 DAR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 19.100 . -5.379 . 34.342 . -4.157 -0.028 -0.926 12 . 34474 DAR H H H H . H . . N 0 . . . 1 no no . . . . 17.546 . -5.193 . 32.295 . -2.371 1.593 -1.297 13 . 34474 DAR H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 16.660 . -6.537 . 32.811 . -3.196 2.210 -0.048 14 . 34474 DAR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 19.378 . -6.505 . 31.717 . -2.201 0.642 1.450 15 . 34474 DAR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 19.363 . -8.955 . 32.771 . -1.027 -1.281 0.338 16 . 34474 DAR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 17.702 . -8.768 . 33.082 . -1.037 -0.361 -1.186 17 . 34474 DAR HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 17.721 . -9.868 . 30.951 . 0.242 1.462 -0.095 18 . 34474 DAR HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 17.311 . -8.275 . 30.543 . 0.253 0.542 1.429 19 . 34474 DAR HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 20.280 . -9.218 . 30.574 . 1.471 -1.303 0.307 20 . 34474 DAR HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 19.293 . -9.455 . 29.202 . 1.461 -0.383 -1.217 21 . 34474 DAR HE HE HE HNE . H . . N 0 . . . 1 no no . . . . 20.411 . -7.025 . 30.246 . 2.608 1.236 0.793 22 . 34474 DAR HH11 HH11 HH11 1HH1 . H . . N 0 . . . 0 no no . . . . 20.559 . -7.907 . 26.532 . 3.221 -1.701 -0.985 23 . 34474 DAR HH12 HH12 HH12 2HH1 . H . . N 0 . . . 0 no no . . . . 19.362 . -8.621 . 27.426 . 4.896 -1.584 -0.926 24 . 34474 DAR HH21 HH21 HH21 1HH2 . H . . N 0 . . . 0 no no . . . . 20.311 . -5.137 . 28.695 . 5.890 0.200 0.145 25 . 34474 DAR HH22 HH22 HH22 2HH2 . H . . N 0 . . . 0 no no . . . . 20.720 . -5.680 . 27.066 . 4.940 1.384 0.865 26 . 34474 DAR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 19.499 . -5.184 . 35.181 . . . . 27 . 34474 DAR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34474 DAR 2 . SING N H no N 2 . 34474 DAR 3 . SING N H2 no N 3 . 34474 DAR 4 . SING CA CB no N 4 . 34474 DAR 5 . SING CA C no N 5 . 34474 DAR 6 . SING CA HA no N 6 . 34474 DAR 7 . SING CB CG no N 7 . 34474 DAR 8 . SING CB HB2 no N 8 . 34474 DAR 9 . SING CB HB3 no N 9 . 34474 DAR 10 . SING CG CD no N 10 . 34474 DAR 11 . SING CG HG2 no N 11 . 34474 DAR 12 . SING CG HG3 no N 12 . 34474 DAR 13 . SING CD NE no N 13 . 34474 DAR 14 . SING CD HD2 no N 14 . 34474 DAR 15 . SING CD HD3 no N 15 . 34474 DAR 16 . SING NE CZ no N 16 . 34474 DAR 17 . SING NE HE no N 17 . 34474 DAR 18 . SING CZ NH1 no N 18 . 34474 DAR 19 . DOUB CZ NH2 no N 19 . 34474 DAR 20 . SING NH1 HH11 no N 20 . 34474 DAR 21 . SING NH1 HH12 no N 21 . 34474 DAR 22 . SING NH2 HH21 no N 22 . 34474 DAR 23 . SING NH2 HH22 no N 23 . 34474 DAR 24 . DOUB C O no N 24 . 34474 DAR 25 . SING C OXT no N 25 . 34474 DAR 26 . SING OXT HXT no N 26 . 34474 DAR stop_ save_ save_chem_comp_DGL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGL _Chem_comp.Entry_ID 34474 _Chem_comp.ID DGL _Chem_comp.Provenance PDB _Chem_comp.Name 'D-GLUTAMIC ACID' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DGL _Chem_comp.PDB_code DGL _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 . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code DGL _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 _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 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _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 1CZQ _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 C(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 34474 DGL C(CC(=O)O)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34474 DGL InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 34474 DGL N[C@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 34474 DGL N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 34474 DGL O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 34474 DGL WHUUTDBJXJRKMK-GSVOUGTGSA-N InChIKey InChI 1.03 34474 DGL 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 '(2R)-2-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34474 DGL 'D-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34474 DGL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 15.813 . -4.736 . 28.474 . -1.198 1.861 -0.122 1 . 34474 DGL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 14.782 . -5.702 . 28.834 . -1.130 0.510 0.451 2 . 34474 DGL C C C C . C . . N 0 . . . 1 no no . . . . 14.875 . -6.180 . 30.276 . -2.352 -0.272 0.040 3 . 34474 DGL O O O O . O . . N 0 . . . 1 no no . . . . 14.832 . -7.381 . 30.553 . -2.999 0.079 -0.918 4 . 34474 DGL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 13.397 . -5.090 . 28.574 . 0.125 -0.199 -0.062 5 . 34474 DGL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.060 . -4.844 . 27.093 . 1.368 0.525 0.460 6 . 34474 DGL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 13.663 . -3.568 . 26.500 . 2.605 -0.173 -0.045 7 . 34474 DGL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 14.422 . -2.859 . 27.182 . 2.502 -1.149 -0.750 8 . 34474 DGL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 13.367 . -3.264 . 25.323 . 3.820 0.290 0.289 9 . 34474 DGL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 15.022 . -5.237 . 31.196 . -2.720 -1.357 0.738 10 . 34474 DGL H H H H . H . . N 0 . . . 1 no no . . . . 15.696 . -4.464 . 27.519 . -1.236 1.826 -1.129 11 . 34474 DGL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 15.735 . -3.931 . 29.062 . -1.984 2.373 0.252 12 . 34474 DGL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 14.940 . -6.589 . 28.203 . -1.091 0.577 1.538 13 . 34474 DGL HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 12.645 . -5.785 . 28.976 . 0.130 -1.230 0.291 14 . 34474 DGL HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 13.359 . -4.119 . 29.090 . 0.129 -0.188 -1.152 15 . 34474 DGL HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . 13.446 . -5.697 . 26.516 . 1.363 1.556 0.107 16 . 34474 DGL HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . 11.966 . -4.769 . 27.006 . 1.364 0.514 1.550 17 . 34474 DGL HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 13.804 . -2.455 . 25.085 . 4.583 -0.191 -0.059 18 . 34474 DGL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 15.084 . -5.639 . 32.055 . -3.510 -1.826 0.436 19 . 34474 DGL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34474 DGL 2 . SING N H no N 2 . 34474 DGL 3 . SING N H2 no N 3 . 34474 DGL 4 . SING CA C no N 4 . 34474 DGL 5 . SING CA CB no N 5 . 34474 DGL 6 . SING CA HA no N 6 . 34474 DGL 7 . DOUB C O no N 7 . 34474 DGL 8 . SING C OXT no N 8 . 34474 DGL 9 . SING CB CG no N 9 . 34474 DGL 10 . SING CB HB2 no N 10 . 34474 DGL 11 . SING CB HB3 no N 11 . 34474 DGL 12 . SING CG CD no N 12 . 34474 DGL 13 . SING CG HG2 no N 13 . 34474 DGL 14 . SING CG HG3 no N 14 . 34474 DGL 15 . DOUB CD OE1 no N 15 . 34474 DGL 16 . SING CD OE2 no N 16 . 34474 DGL 17 . SING OE2 HE2 no N 17 . 34474 DGL 18 . SING OXT HXT no N 18 . 34474 DGL stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 34474 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _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 . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 _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 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 34474 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34474 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 34474 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 34474 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 34474 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 34474 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 34474 DPR 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 '(2R)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34474 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 34474 DPR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 34474 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 34474 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 34474 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 34474 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 34474 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 34474 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 34474 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 34474 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 34474 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 34474 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 34474 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 34474 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 34474 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 34474 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 34474 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 34474 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 34474 DPR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34474 DPR 2 . SING N CD no N 2 . 34474 DPR 3 . SING N H no N 3 . 34474 DPR 4 . SING CA CB no N 4 . 34474 DPR 5 . SING CA C no N 5 . 34474 DPR 6 . SING CA HA no N 6 . 34474 DPR 7 . SING CB CG no N 7 . 34474 DPR 8 . SING CB HB2 no N 8 . 34474 DPR 9 . SING CB HB3 no N 9 . 34474 DPR 10 . SING CG CD no N 10 . 34474 DPR 11 . SING CG HG2 no N 11 . 34474 DPR 12 . SING CG HG3 no N 12 . 34474 DPR 13 . SING CD HD2 no N 13 . 34474 DPR 14 . SING CD HD3 no N 14 . 34474 DPR 15 . DOUB C O no N 15 . 34474 DPR 16 . SING C OXT no N 16 . 34474 DPR 17 . SING OXT HXT no N 17 . 34474 DPR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34474 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '25 mM NA potassium phosphate, 100 mM NA sodium chloride, 90% H2O/10% D2O' _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 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34474 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34474 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 34474 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 125 . mM 34474 1 pH 6.4 . pH 34474 1 pressure 1 . atm 34474 1 temperature 278 . K 34474 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34474 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34474 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34474 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34474 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34474 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34474 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34474 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34474 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 800 . . . 34474 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 34474 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34474 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34474 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34474 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34474 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34474 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34474 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34474 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34474 1 2 '2D 1H-1H TOCSY' . . . 34474 1 3 '2D 1H-13C HSQC' . . . 34474 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 LEU H H 1 8.02 0.00 . 1 . . . . A 1 LEU H1 . 34474 1 2 . 1 . 1 1 1 LEU HA H 1 4.26 0.00 . 1 . . . . A 1 LEU HA . 34474 1 3 . 1 . 1 1 1 LEU HB2 H 1 1.57 0.00 . . . . . . A 1 LEU HB2 . 34474 1 4 . 1 . 1 1 1 LEU HG H 1 1.42 0.00 . 1 . . . . A 1 LEU HG . 34474 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.89 0.00 . . . . . . A 1 LEU HD11 . 34474 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.89 0.00 . . . . . . A 1 LEU HD12 . 34474 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.89 0.00 . . . . . . A 1 LEU HD13 . 34474 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.88 0.00 . . . . . . A 1 LEU HD21 . 34474 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.88 0.00 . . . . . . A 1 LEU HD22 . 34474 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.88 0.00 . . . . . . A 1 LEU HD23 . 34474 1 11 . 1 . 1 1 1 LEU CA C 13 55.62 0.00 . 1 . . . . A 1 LEU CA . 34474 1 12 . 1 . 1 1 1 LEU CB C 13 41.83 0.00 . 1 . . . . A 1 LEU CB . 34474 1 13 . 1 . 1 1 1 LEU CG C 13 26.78 0.00 . 1 . . . . A 1 LEU CG . 34474 1 14 . 1 . 1 1 1 LEU CD1 C 13 24.65 0.00 . . . . . . A 1 LEU CD1 . 34474 1 15 . 1 . 1 1 1 LEU CD2 C 13 23.71 0.00 . . . . . . A 1 LEU CD2 . 34474 1 16 . 1 . 1 2 2 DGL H H 1 8.78 0.00 . 1 . . . . A 2 DGL H . 34474 1 17 . 1 . 1 2 2 DGL CA C 13 56.91 0.00 . 1 . . . . A 2 DGL CA . 34474 1 18 . 1 . 1 2 2 DGL CB C 13 36.18 0.00 . 1 . . . . A 2 DGL CB . 34474 1 19 . 1 . 1 2 2 DGL CG C 13 29.96 0.00 . 1 . . . . A 2 DGL CG . 34474 1 20 . 1 . 1 2 2 DGL HA H 1 4.25 0.00 . 1 . . . . A 2 DGL HA . 34474 1 21 . 1 . 1 2 2 DGL HB2 H 1 2.30 0.00 . . . . . . A 2 DGL HB2 . 34474 1 22 . 1 . 1 2 2 DGL HB3 H 1 2.23 0.00 . . . . . . A 2 DGL HB3 . 34474 1 23 . 1 . 1 2 2 DGL HG2 H 1 2.15 0.00 . . . . . . A 2 DGL HG2 . 34474 1 24 . 1 . 1 2 2 DGL HG3 H 1 1.92 0.00 . . . . . . A 2 DGL HG3 . 34474 1 25 . 1 . 1 3 3 DAR H H 1 8.16 0.00 . 1 . . . . A 3 DAR H . 34474 1 26 . 1 . 1 3 3 DAR CA C 13 56.90 0.00 . 1 . . . . A 3 DAR CA . 34474 1 27 . 1 . 1 3 3 DAR CB C 13 30.69 0.00 . 1 . . . . A 3 DAR CB . 34474 1 28 . 1 . 1 3 3 DAR CD C 13 43.31 0.00 . 1 . . . . A 3 DAR CD . 34474 1 29 . 1 . 1 3 3 DAR CG C 13 27.30 0.00 . 1 . . . . A 3 DAR CG . 34474 1 30 . 1 . 1 3 3 DAR HA H 1 4.26 0.00 . 1 . . . . A 3 DAR HA . 34474 1 31 . 1 . 1 3 3 DAR HB2 H 1 1.90 0.00 . . . . . . A 3 DAR HB2 . 34474 1 32 . 1 . 1 3 3 DAR HB3 H 1 1.86 0.00 . . . . . . A 3 DAR HB3 . 34474 1 33 . 1 . 1 3 3 DAR HD2 H 1 3.17 0.00 . . . . . . A 3 DAR HD2 . 34474 1 34 . 1 . 1 3 3 DAR HG2 H 1 1.66 0.00 . . . . . . A 3 DAR HG2 . 34474 1 35 . 1 . 1 3 3 DAR HG3 H 1 1.56 0.00 . . . . . . A 3 DAR HG3 . 34474 1 36 . 1 . 1 4 4 ARG H H 1 7.86 0.00 . 1 . . . . A 4 ARG H . 34474 1 37 . 1 . 1 4 4 ARG HA H 1 4.38 0.00 . 1 . . . . A 4 ARG HA . 34474 1 38 . 1 . 1 4 4 ARG HB2 H 1 1.73 0.00 . . . . . . A 4 ARG HB2 . 34474 1 39 . 1 . 1 4 4 ARG HB3 H 1 1.70 0.00 . . . . . . A 4 ARG HB3 . 34474 1 40 . 1 . 1 4 4 ARG HG2 H 1 1.53 0.00 . . . . . . A 4 ARG HG2 . 34474 1 41 . 1 . 1 4 4 ARG HG3 H 1 1.46 0.00 . . . . . . A 4 ARG HG3 . 34474 1 42 . 1 . 1 4 4 ARG HD2 H 1 3.11 0.00 . . . . . . A 4 ARG HD2 . 34474 1 43 . 1 . 1 4 4 ARG CA C 13 55.73 0.00 . 1 . . . . A 4 ARG CA . 34474 1 44 . 1 . 1 4 4 ARG CB C 13 31.46 0.00 . 1 . . . . A 4 ARG CB . 34474 1 45 . 1 . 1 4 4 ARG CG C 13 27.11 0.00 . 1 . . . . A 4 ARG CG . 34474 1 46 . 1 . 1 4 4 ARG CD C 13 43.27 0.00 . 1 . . . . A 4 ARG CD . 34474 1 47 . 1 . 1 5 5 TYR H H 1 8.60 0.00 . 1 . . . . A 5 TYR H . 34474 1 48 . 1 . 1 5 5 TYR HA H 1 4.63 0.00 . 1 . . . . A 5 TYR HA . 34474 1 49 . 1 . 1 5 5 TYR HB2 H 1 2.95 0.00 . . . . . . A 5 TYR HB2 . 34474 1 50 . 1 . 1 5 5 TYR HB3 H 1 2.90 0.00 . . . . . . A 5 TYR HB3 . 34474 1 51 . 1 . 1 5 5 TYR HD1 H 1 7.12 0.00 . . . . . . A 5 TYR HD1 . 34474 1 52 . 1 . 1 5 5 TYR HD2 H 1 7.12 0.00 . . . . . . A 5 TYR HD2 . 34474 1 53 . 1 . 1 5 5 TYR HE1 H 1 6.81 0.00 . . . . . . A 5 TYR HE1 . 34474 1 54 . 1 . 1 5 5 TYR HE2 H 1 6.81 0.00 . . . . . . A 5 TYR HE2 . 34474 1 55 . 1 . 1 5 5 TYR CA C 13 56.42 0.00 . 1 . . . . A 5 TYR CA . 34474 1 56 . 1 . 1 5 5 TYR CB C 13 38.69 0.00 . 1 . . . . A 5 TYR CB . 34474 1 57 . 1 . 1 6 6 DPR CA C 13 63.38 0.00 . 1 . . . . A 6 DPR CA . 34474 1 58 . 1 . 1 6 6 DPR CB C 13 31.94 0.00 . 1 . . . . A 6 DPR CB . 34474 1 59 . 1 . 1 6 6 DPR CD C 13 50.04 0.00 . 1 . . . . A 6 DPR CD . 34474 1 60 . 1 . 1 6 6 DPR CG C 13 26.20 0.00 . 1 . . . . A 6 DPR CG . 34474 1 61 . 1 . 1 6 6 DPR HA H 1 4.36 0.00 . 1 . . . . A 6 DPR HA . 34474 1 62 . 1 . 1 6 6 DPR HB2 H 1 1.92 0.00 . . . . . . A 6 DPR HB2 . 34474 1 63 . 1 . 1 6 6 DPR HD2 H 1 3.43 0.00 . . . . . . A 6 DPR HD2 . 34474 1 64 . 1 . 1 6 6 DPR HD3 H 1 2.81 0.00 . . . . . . A 6 DPR HD3 . 34474 1 65 . 1 . 1 6 6 DPR HG2 H 1 1.72 0.00 . . . . . . A 6 DPR HG2 . 34474 1 66 . 1 . 1 6 6 DPR HG3 H 1 1.65 0.00 . . . . . . A 6 DPR HG3 . 34474 1 67 . 1 . 1 7 7 ASP H H 1 8.00 0.00 . 1 . . . . A 7 ASP H . 34474 1 68 . 1 . 1 7 7 ASP HA H 1 4.40 0.00 . 1 . . . . A 7 ASP HA . 34474 1 69 . 1 . 1 7 7 ASP HB2 H 1 2.95 0.00 . . . . . . A 7 ASP HB2 . 34474 1 70 . 1 . 1 7 7 ASP HB3 H 1 2.74 0.00 . . . . . . A 7 ASP HB3 . 34474 1 71 . 1 . 1 7 7 ASP CA C 13 55.25 0.00 . 1 . . . . A 7 ASP CA . 34474 1 72 . 1 . 1 7 7 ASP CB C 13 40.77 0.00 . 1 . . . . A 7 ASP CB . 34474 1 73 . 1 . 1 8 8 THR H H 1 8.39 0.00 . 1 . . . . A 8 THR H . 34474 1 74 . 1 . 1 8 8 THR HA H 1 4.23 0.00 . 1 . . . . A 8 THR HA . 34474 1 75 . 1 . 1 8 8 THR HB H 1 4.22 0.00 . 1 . . . . A 8 THR HB . 34474 1 76 . 1 . 1 8 8 THR HG21 H 1 1.19 0.00 . 1 . . . . A 8 THR HG21 . 34474 1 77 . 1 . 1 8 8 THR HG22 H 1 1.19 0.00 . 1 . . . . A 8 THR HG22 . 34474 1 78 . 1 . 1 8 8 THR HG23 H 1 1.19 0.00 . 1 . . . . A 8 THR HG23 . 34474 1 79 . 1 . 1 8 8 THR CA C 13 62.35 0.00 . 1 . . . . A 8 THR CA . 34474 1 80 . 1 . 1 8 8 THR CB C 13 69.64 0.00 . 1 . . . . A 8 THR CB . 34474 1 81 . 1 . 1 8 8 THR CG2 C 13 21.66 0.00 . 1 . . . . A 8 THR CG2 . 34474 1 82 . 1 . 1 9 9 MET H H 1 8.56 0.00 . 1 . . . . A 9 MET H . 34474 1 83 . 1 . 1 9 9 MET HA H 1 4.42 0.00 . 1 . . . . A 9 MET HA . 34474 1 84 . 1 . 1 9 9 MET HB2 H 1 1.99 0.00 . . . . . . A 9 MET HB2 . 34474 1 85 . 1 . 1 9 9 MET HG2 H 1 2.49 0.00 . . . . . . A 9 MET HG2 . 34474 1 86 . 1 . 1 9 9 MET HE1 H 1 2.04 0.00 . 1 . . . . A 9 MET HE1 . 34474 1 87 . 1 . 1 9 9 MET HE2 H 1 2.04 0.00 . 1 . . . . A 9 MET HE2 . 34474 1 88 . 1 . 1 9 9 MET HE3 H 1 2.04 0.00 . 1 . . . . A 9 MET HE3 . 34474 1 89 . 1 . 1 9 9 MET CA C 13 55.95 0.00 . 1 . . . . A 9 MET CA . 34474 1 90 . 1 . 1 9 9 MET CB C 13 32.16 0.00 . 1 . . . . A 9 MET CB . 34474 1 91 . 1 . 1 9 9 MET CG C 13 32.03 0.00 . 1 . . . . A 9 MET CG . 34474 1 92 . 1 . 1 9 9 MET CE C 13 16.69 0.00 . 1 . . . . A 9 MET CE . 34474 1 93 . 1 . 1 10 10 TYR H H 1 8.22 0.00 . 1 . . . . A 10 TYR H . 34474 1 94 . 1 . 1 10 10 TYR HA H 1 4.55 0.00 . 1 . . . . A 10 TYR HA . 34474 1 95 . 1 . 1 10 10 TYR HB2 H 1 3.04 0.00 . . . . . . A 10 TYR HB2 . 34474 1 96 . 1 . 1 10 10 TYR HB3 H 1 2.97 0.00 . . . . . . A 10 TYR HB3 . 34474 1 97 . 1 . 1 10 10 TYR HD1 H 1 7.06 0.00 . . . . . . A 10 TYR HD1 . 34474 1 98 . 1 . 1 10 10 TYR HD2 H 1 7.06 0.00 . . . . . . A 10 TYR HD2 . 34474 1 99 . 1 . 1 10 10 TYR HE1 H 1 6.80 0.00 . . . . . . A 10 TYR HE1 . 34474 1 100 . 1 . 1 10 10 TYR HE2 H 1 6.80 0.00 . . . . . . A 10 TYR HE2 . 34474 1 101 . 1 . 1 10 10 TYR CA C 13 58.17 0.00 . 1 . . . . A 10 TYR CA . 34474 1 102 . 1 . 1 10 10 TYR CB C 13 38.25 0.00 . 1 . . . . A 10 TYR CB . 34474 1 stop_ save_