data_c30202_5twi ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID c30202_5twi _Entry.Title ; Alpha Helix Nucleation by a Simple Cyclic Tetrapeptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-13 _Entry.Accession_date 2016-11-13 _Entry.Last_release_date 2016-12-05 _Entry.Original_release_date 2016-12-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 H. Hoang H. N. . . c30202_5twi 2 D. Fairlie D. P. . . c30202_5twi stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . c30202_5twi 'alpha turn' . c30202_5twi 'helix cap' . c30202_5twi stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 c30202_5twi coupling_constants 1 c30202_5twi stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 8 c30202_5twi 'chemical shifts' 4 c30202_5twi 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 . . 2016-12-09 . original BMRB . c30202_5twi stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30203 'Cyclic peptide AAA(UN1)ARAARAARA(NH2)' c30202_5twi PDB 5TWI 'BMRB Entry Tracking System' c30202_5twi stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID c30202_5twi _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 ; Alpha Helix Nucleation by a Simple Cyclic Tetrapeptide ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 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 . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Hoang H. N. . . c30202_5twi 1 2 D. Fairlie D. P. . . c30202_5twi 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID c30202_5twi _Assembly.ID 1 _Assembly.Name 'Cyclic tetrapeptide ALA-ARG-ALA-UN1' _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 . . . . . . c30202_5twi 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 ALA 1 1 N . 1 . 1 UN1 4 4 C1 . . . . . . . . . . c30202_5twi 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID c30202_5twi _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 ; ARAXX ; _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 5 _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 458.513 _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 . ALA . c30202_5twi 1 2 . ARG . c30202_5twi 1 3 . ALA . c30202_5twi 1 4 . UN1 . c30202_5twi 1 5 . NH2 . c30202_5twi 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 . ALA 1 1 c30202_5twi 1 . ARG 2 2 c30202_5twi 1 . ALA 3 3 c30202_5twi 1 . UN1 4 4 c30202_5twi 1 . NH2 5 5 c30202_5twi 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 c30202_5twi _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 . 47177 organism . 'Cheirogaleus major' 'Greater dwarf lemur' . . Eukaryota Metazoa Cheirogaleus major . . . . . . . . . . . . . c30202_5twi 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 c30202_5twi _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' . . . . . . . . . . . . . . . . c30202_5twi 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID c30202_5twi _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InCHi_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b c30202_5twi NH2 N SMILES ACDLabs 10.04 c30202_5twi NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b c30202_5twi NH2 [NH2] SMILES CACTVS 3.341 c30202_5twi NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 c30202_5twi NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 c30202_5twi NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c30202_5twi NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 c30202_5twi NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 c30202_5twi NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . c30202_5twi NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . c30202_5twi NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . c30202_5twi NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . c30202_5twi NH2 2 . SING N HN2 no N 2 . c30202_5twi NH2 stop_ save_ save_chem_comp_UN1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UN1 _Chem_comp.Entry_ID c30202_5twi _Chem_comp.ID UN1 _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINOHEXANEDIOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code UN1 _Chem_comp.PDB_code UN1 _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 X _Chem_comp.Three_letter_code UN1 _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InCHi_code InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/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 'C6 H11 N O4' _Chem_comp.Formula_weight 161.156 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1H0G _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)CC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 c30202_5twi UN1 C(C[C@@H](C(=O)O)N)CC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c30202_5twi UN1 InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 InChI InChI 1.03 c30202_5twi UN1 N[C@@H](CCCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 c30202_5twi UN1 N[CH](CCCC(O)=O)C(O)=O SMILES CACTVS 3.341 c30202_5twi UN1 O=C(O)CCCC(N)C(=O)O SMILES ACDLabs 10.04 c30202_5twi UN1 OYIFNHCXNCRBQI-BYPYZUCNSA-N InChIKey InChI 1.03 c30202_5twi UN1 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 '(2S)-2-aminohexanedioic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 c30202_5twi UN1 '(2S)-2-aminohexanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 c30202_5twi UN1 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 . . . . 46.231 . 71.405 . 59.731 . -0.102 0.001 -3.278 1 . c30202_5twi UN1 O1' O1' O1' O1' . O . . N 0 . . . 1 no no . . . . 46.968 . 72.406 . 59.862 . 0.901 0.673 -3.317 2 . c30202_5twi UN1 O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 46.115 . 70.452 . 60.534 . -0.682 -0.405 -4.418 3 . c30202_5twi UN1 O58 O58 O58 O58 . O . . N 0 . . . 1 no no . . . . 46.545 . 75.917 . 55.472 . 0.128 -0.998 3.534 4 . c30202_5twi UN1 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 45.407 . 71.361 . 58.468 . -0.702 -0.380 -1.949 5 . c30202_5twi UN1 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 46.194 . 75.046 . 56.271 . -0.213 0.023 2.988 6 . c30202_5twi UN1 C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 44.842 . 74.301 . 56.038 . 0.386 0.404 1.659 7 . c30202_5twi UN1 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 44.864 . 72.862 . 56.574 . -0.462 -0.181 0.529 8 . c30202_5twi UN1 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 45.137 . 72.796 . 58.044 . 0.146 0.206 -0.819 9 . c30202_5twi UN1 N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 44.773 . 74.171 . 54.605 . 1.754 -0.124 1.569 10 . c30202_5twi UN1 O5' O5' O5' O5' . O . . N 0 . . . 1 no yes . . . . 46.951 . 74.683 . 57.315 . -1.127 0.819 3.565 11 . c30202_5twi UN1 H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 45.555 . 69.691 . 60.434 . -0.298 -0.160 -5.271 12 . c30202_5twi UN1 H1C1 H1C1 H1C1 1H1C . H . . N 0 . . . 0 no no . . . . 45.880 . 70.752 . 57.662 . -0.726 -1.466 -1.860 13 . c30202_5twi UN1 H1C2 H1C2 H1C2 2H1C . H . . N 0 . . . 0 no no . . . . 44.475 . 70.759 . 58.579 . -1.716 0.012 -1.882 14 . c30202_5twi UN1 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 43.978 . 74.878 . 56.442 . 0.410 1.491 1.569 15 . c30202_5twi UN1 H5C1 H5C1 H5C1 1H5C . H . . N 0 . . . 0 no no . . . . 45.589 . 72.234 . 56.004 . -0.486 -1.267 0.618 16 . c30202_5twi UN1 H5C2 H5C2 H5C2 2H5C . H . . N 0 . . . 0 no no . . . . 43.920 . 72.326 . 56.318 . -1.477 0.211 0.596 17 . c30202_5twi UN1 H6C1 H6C1 H6C1 1H6C . H . . N 0 . . . 0 no no . . . . 44.316 . 73.258 . 58.640 . 0.170 1.292 -0.909 18 . c30202_5twi UN1 H6C2 H6C2 H6C2 2H6C . H . . N 0 . . . 0 no no . . . . 45.964 . 73.481 . 58.344 . 1.161 -0.186 -0.886 19 . c30202_5twi UN1 H4N1 H4N1 H4N1 1H4N . H . . N 0 . . . 0 no no . . . . 45.738 . 74.211 . 54.277 . 1.683 -1.126 1.656 20 . c30202_5twi UN1 H4N2 H4N2 H4N2 2H4N . H . . N 0 . . . 0 no no . . . . 44.369 . 75.045 . 54.268 . 2.076 0.063 0.631 21 . c30202_5twi UN1 H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 46.681 . 74.012 . 57.931 . -1.512 0.574 4.417 22 . c30202_5twi UN1 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 . c30202_5twi UN1 2 . SING C1' O2' no N 2 . c30202_5twi UN1 3 . SING C1' C1 no N 3 . c30202_5twi UN1 4 . SING O2' H2' no N 4 . c30202_5twi UN1 5 . DOUB O58 C3 no N 5 . c30202_5twi UN1 6 . SING C1 C6 no N 6 . c30202_5twi UN1 7 . SING C1 H1C1 no N 7 . c30202_5twi UN1 8 . SING C1 H1C2 no N 8 . c30202_5twi UN1 9 . SING C3 C4 no N 9 . c30202_5twi UN1 10 . SING C3 O5' no N 10 . c30202_5twi UN1 11 . SING C4 C5 no N 11 . c30202_5twi UN1 12 . SING C4 N4 no N 12 . c30202_5twi UN1 13 . SING C4 H4 no N 13 . c30202_5twi UN1 14 . SING C5 C6 no N 14 . c30202_5twi UN1 15 . SING C5 H5C1 no N 15 . c30202_5twi UN1 16 . SING C5 H5C2 no N 16 . c30202_5twi UN1 17 . SING C6 H6C1 no N 17 . c30202_5twi UN1 18 . SING C6 H6C2 no N 18 . c30202_5twi UN1 19 . SING N4 H4N1 no N 19 . c30202_5twi UN1 20 . SING N4 H4N2 no N 20 . c30202_5twi UN1 21 . SING O5' H5' no N 21 . c30202_5twi UN1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID c30202_5twi _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details '1 mM n helix cap, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 peptide 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.1 . . . c30202_5twi 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 c30202_5twi _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' 100 . mM c30202_5twi 1 pH 6 . pH c30202_5twi 1 pressure 1 . atm c30202_5twi 1 temperature 298 1 K c30202_5twi 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID c30202_5twi _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . c30202_5twi 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' c30202_5twi 1 'peak picking' c30202_5twi 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID c30202_5twi _Software.ID 2 _Software.Name Xplor _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Xplor-NIH . . c30202_5twi 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement c30202_5twi 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 c30202_5twi _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 c30202_5twi _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 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . c30202_5twi 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 c30202_5twi _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c30202_5twi 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 c30202_5twi _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . c30202_5twi 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 c30202_5twi _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 $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 ROESY' . . . c30202_5twi 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 8.600 0.013 1 1 . . . A 1 ALA H . c30202_5twi 1 2 . 1 1 1 1 ALA HA H 1 4.100 0.013 1 1 . . . A 1 ALA HA . c30202_5twi 1 3 . 1 1 2 2 ARG H H 1 7.880 0.013 1 1 . . . A 2 ARG H . c30202_5twi 1 4 . 1 1 2 2 ARG HA H 1 4.210 0.013 1 1 . . . A 2 ARG HA . c30202_5twi 1 5 . 1 1 3 3 ALA H H 1 8.510 0.013 1 1 . . . A 3 ALA H . c30202_5twi 1 6 . 1 1 3 3 ALA HA H 1 4.220 0.013 1 1 . . . A 3 ALA HA . c30202_5twi 1 7 . 1 1 4 4 UN1 H4 H 1 4.100 0.013 1 1 . . . A 4 UN1 H4 . c30202_5twi 1 8 . 1 1 5 5 NH2 HN1 H 1 7.580 0.013 1 1 . . . A 5 NH2 HN1 . c30202_5twi 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID c30202_5twi _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '2D 1H-1H ROESY' . . . c30202_5twi 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 1 1 ALA H H 1 1 . 1 1 1 1 ALA HA H 1 1 6.5 . . . . . . . . . . . . . . c30202_5twi 1 2 3JHNHA . 1 1 2 2 ARG H H 1 1 . 1 1 2 2 ARG HA H 1 1 6.2 . . . . . . . . . . . . . . c30202_5twi 1 3 3JHNHA . 1 1 3 3 ALA H H 1 1 . 1 1 3 3 ALA HA H 1 1 6.5 . . . . . . . . . . . . . . c30202_5twi 1 4 3JHNHA . 1 1 4 4 UN1 H H 1 1 . 1 1 4 4 UN1 HA H 1 1 7.4 . . . . . . . . . . . . . . c30202_5twi 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID c30202_5twi _Conformer_stat_list.ID 1 _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $Original_constraints_and_structures _Conformer_stat_list.Conformer_submitted_total_num 5 save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_of_conformers _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_of_conformers _Conformer_family_coord_set.Entry_ID c30202_5twi _Conformer_family_coord_set.ID 1 loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 1 . . . c30202_5twi 1 stop_ loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Method_ID _Conformer_family_software.Method_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID . . . . c30202_5twi 1 stop_ loop_ _Atom_site.Assembly_ID _Atom_site.Model_ID _Atom_site.Model_site_ID _Atom_site.ID _Atom_site.Assembly_atom_ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Cartn_x_esd _Atom_site.Cartn_y_esd _Atom_site.Cartn_z_esd _Atom_site.Occupancy _Atom_site.Occupancy_esd _Atom_site.Uncertainty _Atom_site.Ordered_flag _Atom_site.Footnote_ID _Atom_site.PDBX_label_asym_ID _Atom_site.PDBX_label_seq_ID _Atom_site.PDBX_label_comp_ID _Atom_site.PDBX_label_atom_ID _Atom_site.PDBX_formal_charge _Atom_site.PDBX_label_entity_ID _Atom_site.PDB_record_ID _Atom_site.PDB_model_num _Atom_site.PDB_strand_ID _Atom_site.PDB_ins_code _Atom_site.PDB_residue_no _Atom_site.PDB_residue_name _Atom_site.PDB_atom_name _Atom_site.Auth_entity_assembly_ID _Atom_site.Auth_asym_ID _Atom_site.Auth_chain_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Auth_alt_ID _Atom_site.Auth_atom_name _Atom_site.Details _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID . 1 . 1 . 1 1 1 ALA C C -24.988 -52.300 -37.129 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . c30202_5twi 1 . 1 . 2 . 1 1 1 ALA CA C -25.071 -51.257 -38.252 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . c30202_5twi 1 . 1 . 3 . 1 1 1 ALA CB C -24.452 -51.783 -39.543 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . c30202_5twi 1 . 1 . 4 . 1 1 1 ALA HA H -26.114 -51.049 -38.447 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . c30202_5twi 1 . 1 . 5 . 1 1 1 ALA HB1 H -24.796 -51.188 -40.375 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . c30202_5twi 1 . 1 . 6 . 1 1 1 ALA HB2 H -24.747 -52.812 -39.691 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . c30202_5twi 1 . 1 . 7 . 1 1 1 ALA HB3 H -23.376 -51.723 -39.477 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . c30202_5twi 1 . 1 . 8 . 1 1 1 ALA N N -24.438 -49.996 -37.861 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . c30202_5twi 1 . 1 . 9 . 1 1 1 ALA O O -25.834 -52.319 -36.228 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . c30202_5twi 1 . 1 . 10 . 1 1 2 ARG C C -23.357 -53.600 -34.836 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c30202_5twi 1 . 1 . 11 . 1 1 2 ARG CA C -23.794 -54.204 -36.172 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c30202_5twi 1 . 1 . 12 . 1 1 2 ARG CB C -22.779 -55.266 -36.635 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c30202_5twi 1 . 1 . 13 . 1 1 2 ARG CD C -21.006 -53.787 -37.696 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c30202_5twi 1 . 1 . 14 . 1 1 2 ARG CG C -21.317 -54.820 -36.619 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c30202_5twi 1 . 1 . 15 . 1 1 2 ARG CZ C -20.651 -55.267 -39.653 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c30202_5twi 1 . 1 . 16 . 1 1 2 ARG H H -23.338 -53.108 -37.924 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c30202_5twi 1 . 1 . 17 . 1 1 2 ARG HA H -24.752 -54.683 -36.029 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c30202_5twi 1 . 1 . 18 . 1 1 2 ARG HB2 H -22.869 -56.129 -35.992 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c30202_5twi 1 . 1 . 19 . 1 1 2 ARG HB3 H -23.028 -55.561 -37.644 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c30202_5twi 1 . 1 . 20 . 1 1 2 ARG HD2 H -21.588 -52.899 -37.506 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c30202_5twi 1 . 1 . 21 . 1 1 2 ARG HD3 H -19.956 -53.541 -37.644 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c30202_5twi 1 . 1 . 22 . 1 1 2 ARG HE H -22.056 -53.850 -39.517 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c30202_5twi 1 . 1 . 23 . 1 1 2 ARG HG2 H -21.095 -54.389 -35.654 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c30202_5twi 1 . 1 . 24 . 1 1 2 ARG HG3 H -20.690 -55.686 -36.774 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c30202_5twi 1 . 1 . 25 . 1 1 2 ARG HH11 H -19.313 -55.560 -38.159 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c30202_5twi 1 . 1 . 26 . 1 1 2 ARG HH12 H -19.128 -56.597 -39.532 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c30202_5twi 1 . 1 . 27 . 1 1 2 ARG HH21 H -21.799 -55.218 -41.320 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c30202_5twi 1 . 1 . 28 . 1 1 2 ARG HH22 H -20.536 -56.402 -41.326 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c30202_5twi 1 . 1 . 29 . 1 1 2 ARG N N -23.974 -53.167 -37.186 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c30202_5twi 1 . 1 . 30 . 1 1 2 ARG NE N -21.311 -54.276 -39.043 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c30202_5twi 1 . 1 . 31 . 1 1 2 ARG NH1 N -19.612 -55.855 -39.065 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c30202_5twi 1 . 1 . 32 . 1 1 2 ARG NH2 N -21.026 -55.661 -40.866 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c30202_5twi 1 . 1 . 33 . 1 1 2 ARG O O -23.780 -54.060 -33.774 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c30202_5twi 1 . 1 . 34 . 1 1 3 ALA C C -23.044 -51.014 -33.049 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c30202_5twi 1 . 1 . 35 . 1 1 3 ALA CA C -22.001 -51.920 -33.688 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c30202_5twi 1 . 1 . 36 . 1 1 3 ALA CB C -20.726 -51.144 -33.988 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c30202_5twi 1 . 1 . 37 . 1 1 3 ALA H H -22.195 -52.257 -35.769 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c30202_5twi 1 . 1 . 38 . 1 1 3 ALA HA H -21.763 -52.696 -32.983 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c30202_5twi 1 . 1 . 39 . 1 1 3 ALA HB1 H -20.001 -51.804 -34.440 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c30202_5twi 1 . 1 . 40 . 1 1 3 ALA HB2 H -20.325 -50.742 -33.070 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c30202_5twi 1 . 1 . 41 . 1 1 3 ALA HB3 H -20.949 -50.335 -34.668 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c30202_5twi 1 . 1 . 42 . 1 1 3 ALA N N -22.501 -52.575 -34.895 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c30202_5twi 1 . 1 . 43 . 1 1 3 ALA O O -23.177 -50.989 -31.824 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c30202_5twi 1 . 1 . 44 . 1 1 4 UN1 C1 C -24.152 -47.988 -36.518 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . c30202_5twi 1 . 1 . 45 . 1 1 4 UN1 C1' C -24.874 -49.292 -36.816 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . c30202_5twi 1 . 1 . 46 . 1 1 4 UN1 C3 C -26.198 -50.136 -33.532 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . c30202_5twi 1 . 1 . 47 . 1 1 4 UN1 C4 C -24.855 -49.431 -33.363 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . c30202_5twi 1 . 1 . 48 . 1 1 4 UN1 C5 C -24.853 -48.064 -34.081 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . c30202_5twi 1 . 1 . 49 . 1 1 4 UN1 C6 C -23.699 -47.859 -35.066 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . c30202_5twi 1 . 1 . 50 . 1 1 4 UN1 H1C1 H -23.282 -47.923 -37.156 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . c30202_5twi 1 . 1 . 51 . 1 1 4 UN1 H1C2 H -24.819 -47.170 -36.744 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . c30202_5twi 1 . 1 . 52 . 1 1 4 UN1 H4 H -24.675 -49.277 -32.309 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . c30202_5twi 1 . 1 . 53 . 1 1 4 UN1 H4N1 H -23.688 -50.382 -34.842 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . c30202_5twi 1 . 1 . 54 . 1 1 4 UN1 H5C1 H -24.797 -47.285 -33.334 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . c30202_5twi 1 . 1 . 55 . 1 1 4 UN1 H5C2 H -25.779 -47.956 -34.624 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . c30202_5twi 1 . 1 . 56 . 1 1 4 UN1 H6C1 H -22.933 -48.593 -34.871 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . c30202_5twi 1 . 1 . 57 . 1 1 4 UN1 H6C2 H -23.291 -46.870 -34.919 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . c30202_5twi 1 . 1 . 58 . 1 1 4 UN1 N4 N -23.806 -50.298 -33.872 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . c30202_5twi 1 . 1 . 59 . 1 1 4 UN1 O1' O -25.823 -49.651 -36.129 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . c30202_5twi 1 . 1 . 60 . 1 1 4 UN1 O58 O -27.256 -49.506 -33.498 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . c30202_5twi 1 . 1 . 61 . 1 1 5 NH2 HN1 H -25.268 -51.886 -33.790 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN1 . . . . . . . . . c30202_5twi 1 . 1 . 62 . 1 1 5 NH2 HN2 H -26.962 -51.918 -33.977 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN2 . . . . . . . . . c30202_5twi 1 . 1 . 63 . 1 1 5 NH2 N N -26.141 -51.449 -33.784 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 N . . . . . . . . . c30202_5twi 1 . 2 . 64 . 1 1 1 ALA C C -25.015 -52.102 -37.128 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . c30202_5twi 1 . 2 . 65 . 1 1 1 ALA CA C -25.101 -51.005 -38.196 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . c30202_5twi 1 . 2 . 66 . 1 1 1 ALA CB C -24.467 -51.461 -39.505 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . c30202_5twi 1 . 2 . 67 . 1 1 1 ALA HA H -26.144 -50.800 -38.389 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . c30202_5twi 1 . 2 . 68 . 1 1 1 ALA HB1 H -24.732 -52.491 -39.695 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . c30202_5twi 1 . 2 . 69 . 1 1 1 ALA HB2 H -23.393 -51.373 -39.436 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . c30202_5twi 1 . 2 . 70 . 1 1 1 ALA HB3 H -24.827 -50.842 -40.314 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . c30202_5twi 1 . 2 . 71 . 1 1 1 ALA N N -24.486 -49.756 -37.739 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . c30202_5twi 1 . 2 . 72 . 1 1 1 ALA O O -25.905 -52.222 -36.278 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . c30202_5twi 1 . 2 . 73 . 1 1 2 ARG C C -23.346 -53.434 -34.841 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c30202_5twi 1 . 2 . 74 . 1 1 2 ARG CA C -23.751 -53.981 -36.210 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c30202_5twi 1 . 2 . 75 . 1 1 2 ARG CB C -22.698 -54.976 -36.717 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c30202_5twi 1 . 2 . 76 . 1 1 2 ARG CD C -20.331 -55.396 -37.459 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c30202_5twi 1 . 2 . 77 . 1 1 2 ARG CG C -21.323 -54.363 -36.946 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c30202_5twi 1 . 2 . 78 . 1 1 2 ARG CZ C -17.954 -55.516 -38.130 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c30202_5twi 1 . 2 . 79 . 1 1 2 ARG H H -23.271 -52.757 -37.870 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c30202_5twi 1 . 2 . 80 . 1 1 2 ARG HA H -24.694 -54.498 -36.107 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c30202_5twi 1 . 2 . 81 . 1 1 2 ARG HB2 H -22.595 -55.771 -35.993 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c30202_5twi 1 . 2 . 82 . 1 1 2 ARG HB3 H -23.040 -55.397 -37.651 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c30202_5twi 1 . 2 . 83 . 1 1 2 ARG HD2 H -20.250 -56.190 -36.731 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c30202_5twi 1 . 2 . 84 . 1 1 2 ARG HD3 H -20.700 -55.799 -38.391 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c30202_5twi 1 . 2 . 85 . 1 1 2 ARG HE H -18.886 -53.868 -37.488 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c30202_5twi 1 . 2 . 86 . 1 1 2 ARG HG2 H -21.409 -53.570 -37.674 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c30202_5twi 1 . 2 . 87 . 1 1 2 ARG HG3 H -20.959 -53.960 -36.013 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c30202_5twi 1 . 2 . 88 . 1 1 2 ARG HH11 H -18.945 -57.278 -38.279 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c30202_5twi 1 . 2 . 89 . 1 1 2 ARG HH12 H -17.277 -57.325 -38.741 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c30202_5twi 1 . 2 . 90 . 1 1 2 ARG HH21 H -16.690 -53.936 -38.099 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c30202_5twi 1 . 2 . 91 . 1 1 2 ARG HH22 H -15.997 -55.428 -38.639 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c30202_5twi 1 . 2 . 92 . 1 1 2 ARG N N -23.945 -52.900 -37.174 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c30202_5twi 1 . 2 . 93 . 1 1 2 ARG NE N -19.003 -54.822 -37.682 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c30202_5twi 1 . 2 . 94 . 1 1 2 ARG NH1 N -18.069 -56.813 -38.406 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c30202_5twi 1 . 2 . 95 . 1 1 2 ARG NH2 N -16.784 -54.910 -38.304 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c30202_5twi 1 . 2 . 96 . 1 1 2 ARG O O -23.807 -53.926 -33.810 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c30202_5twi 1 . 2 . 97 . 1 1 3 ALA C C -23.073 -50.962 -32.931 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c30202_5twi 1 . 2 . 98 . 1 1 3 ALA CA C -22.003 -51.817 -33.596 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c30202_5twi 1 . 2 . 99 . 1 1 3 ALA CB C -20.740 -51.004 -33.839 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c30202_5twi 1 . 2 . 100 . 1 1 3 ALA H H -22.140 -52.076 -35.693 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c30202_5twi 1 . 2 . 101 . 1 1 3 ALA HA H -21.762 -52.621 -32.925 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c30202_5twi 1 . 2 . 102 . 1 1 3 ALA HB1 H -19.988 -51.633 -34.292 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c30202_5twi 1 . 2 . 103 . 1 1 3 ALA HB2 H -20.370 -50.622 -32.899 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c30202_5twi 1 . 2 . 104 . 1 1 3 ALA HB3 H -20.964 -50.179 -34.500 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c30202_5twi 1 . 2 . 105 . 1 1 3 ALA N N -22.476 -52.421 -34.839 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c30202_5twi 1 . 2 . 106 . 1 1 3 ALA O O -23.220 -50.992 -31.708 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c30202_5twi 1 . 2 . 107 . 1 1 4 UN1 C1 C -24.222 -47.819 -36.290 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . c30202_5twi 1 . 2 . 108 . 1 1 4 UN1 C1' C -24.923 -49.120 -36.653 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . c30202_5twi 1 . 2 . 109 . 1 1 4 UN1 C3 C -26.243 -50.139 -33.415 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . c30202_5twi 1 . 2 . 110 . 1 1 4 UN1 C4 C -24.917 -49.410 -33.202 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . c30202_5twi 1 . 2 . 111 . 1 1 4 UN1 C5 C -24.939 -48.015 -33.864 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . c30202_5twi 1 . 2 . 112 . 1 1 4 UN1 C6 C -23.782 -47.748 -34.830 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . c30202_5twi 1 . 2 . 113 . 1 1 4 UN1 H1C1 H -23.349 -47.713 -36.917 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . c30202_5twi 1 . 2 . 114 . 1 1 4 UN1 H1C2 H -24.900 -47.003 -36.485 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . c30202_5twi 1 . 2 . 115 . 1 1 4 UN1 H4 H -24.753 -49.295 -32.140 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . c30202_5twi 1 . 2 . 116 . 1 1 4 UN1 H4N1 H -23.713 -50.271 -34.704 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . c30202_5twi 1 . 2 . 117 . 1 1 4 UN1 H5C1 H -24.905 -47.266 -33.086 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . c30202_5twi 1 . 2 . 118 . 1 1 4 UN1 H5C2 H -25.863 -47.905 -34.410 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . c30202_5twi 1 . 2 . 119 . 1 1 4 UN1 H6C1 H -23.004 -48.478 -34.662 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . c30202_5twi 1 . 2 . 120 . 1 1 4 UN1 H6C2 H -23.391 -46.760 -34.636 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . c30202_5twi 1 . 2 . 121 . 1 1 4 UN1 N4 N -23.842 -50.230 -33.732 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . c30202_5twi 1 . 2 . 122 . 1 1 4 UN1 O1' O -25.859 -49.534 -35.979 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . c30202_5twi 1 . 2 . 123 . 1 1 4 UN1 O58 O -27.317 -49.546 -33.313 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . c30202_5twi 1 . 2 . 124 . 1 1 5 NH2 HN1 H -25.268 -51.835 -33.831 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN1 . . . . . . . . . c30202_5twi 1 . 2 . 125 . 1 1 5 NH2 HN2 H -26.964 -51.903 -33.987 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN2 . . . . . . . . . c30202_5twi 1 . 2 . 126 . 1 1 5 NH2 N N -26.153 -51.426 -33.774 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 N . . . . . . . . . c30202_5twi 1 . 3 . 127 . 1 1 1 ALA C C -25.172 -51.754 -37.413 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . c30202_5twi 1 . 3 . 128 . 1 1 1 ALA CA C -25.214 -50.480 -38.266 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . c30202_5twi 1 . 3 . 129 . 1 1 1 ALA CB C -24.632 -50.730 -39.653 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . c30202_5twi 1 . 3 . 130 . 1 1 1 ALA HA H -26.247 -50.188 -38.390 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . c30202_5twi 1 . 3 . 131 . 1 1 1 ALA HB1 H -23.554 -50.708 -39.601 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . c30202_5twi 1 . 3 . 132 . 1 1 1 ALA HB2 H -24.975 -49.962 -40.331 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . c30202_5twi 1 . 3 . 133 . 1 1 1 ALA HB3 H -24.956 -51.696 -40.011 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . c30202_5twi 1 . 3 . 134 . 1 1 1 ALA N N -24.518 -49.369 -37.613 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . c30202_5twi 1 . 3 . 135 . 1 1 1 ALA O O -26.067 -51.990 -36.593 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . c30202_5twi 1 . 3 . 136 . 1 1 2 ARG C C -23.548 -53.533 -35.418 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c30202_5twi 1 . 3 . 137 . 1 1 2 ARG CA C -23.981 -53.813 -36.857 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c30202_5twi 1 . 3 . 138 . 1 1 2 ARG CB C -22.962 -54.728 -37.545 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c30202_5twi 1 . 3 . 139 . 1 1 2 ARG CD C -21.765 -56.939 -37.583 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c30202_5twi 1 . 3 . 140 . 1 1 2 ARG CG C -22.782 -56.072 -36.856 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c30202_5twi 1 . 3 . 141 . 1 1 2 ARG CZ C -20.743 -59.180 -37.369 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c30202_5twi 1 . 3 . 142 . 1 1 2 ARG H H -23.454 -52.329 -38.270 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c30202_5twi 1 . 3 . 143 . 1 1 2 ARG HA H -24.941 -54.308 -36.840 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c30202_5twi 1 . 3 . 144 . 1 1 2 ARG HB2 H -23.287 -54.908 -38.559 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c30202_5twi 1 . 3 . 145 . 1 1 2 ARG HB3 H -22.005 -54.228 -37.567 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c30202_5twi 1 . 3 . 146 . 1 1 2 ARG HD2 H -22.107 -57.101 -38.594 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c30202_5twi 1 . 3 . 147 . 1 1 2 ARG HD3 H -20.818 -56.418 -37.603 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c30202_5twi 1 . 3 . 148 . 1 1 2 ARG HE H -22.106 -58.415 -36.123 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c30202_5twi 1 . 3 . 149 . 1 1 2 ARG HG2 H -22.440 -55.905 -35.846 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c30202_5twi 1 . 3 . 150 . 1 1 2 ARG HG3 H -23.732 -56.586 -36.837 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c30202_5twi 1 . 3 . 151 . 1 1 2 ARG HH11 H -20.079 -58.118 -38.963 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c30202_5twi 1 . 3 . 152 . 1 1 2 ARG HH12 H -19.385 -59.693 -38.782 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c30202_5twi 1 . 3 . 153 . 1 1 2 ARG HH21 H -21.188 -60.489 -35.890 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c30202_5twi 1 . 3 . 154 . 1 1 2 ARG HH22 H -20.014 -61.040 -37.038 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c30202_5twi 1 . 3 . 155 . 1 1 2 ARG N N -24.134 -52.570 -37.608 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c30202_5twi 1 . 3 . 156 . 1 1 2 ARG NE N -21.579 -58.236 -36.931 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c30202_5twi 1 . 3 . 157 . 1 1 2 ARG NH1 N -20.009 -58.980 -38.462 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c30202_5twi 1 . 3 . 158 . 1 1 2 ARG NH2 N -20.639 -60.331 -36.712 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c30202_5twi 1 . 3 . 159 . 1 1 2 ARG O O -24.063 -54.143 -34.479 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c30202_5twi 1 . 3 . 160 . 1 1 3 ALA C C -23.098 -51.484 -33.110 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c30202_5twi 1 . 3 . 161 . 1 1 3 ALA CA C -22.081 -52.265 -33.932 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c30202_5twi 1 . 3 . 162 . 1 1 3 ALA CB C -20.775 -51.491 -34.048 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c30202_5twi 1 . 3 . 163 . 1 1 3 ALA H H -22.217 -52.171 -36.044 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c30202_5twi 1 . 3 . 164 . 1 1 3 ALA HA H -21.880 -53.186 -33.416 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c30202_5twi 1 . 3 . 165 . 1 1 3 ALA HB1 H -20.385 -51.293 -33.060 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c30202_5twi 1 . 3 . 166 . 1 1 3 ALA HB2 H -20.955 -50.555 -34.557 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c30202_5twi 1 . 3 . 167 . 1 1 3 ALA HB3 H -20.060 -52.074 -34.608 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c30202_5twi 1 . 3 . 168 . 1 1 3 ALA N N -22.592 -52.616 -35.254 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c30202_5twi 1 . 3 . 169 . 1 1 3 ALA O O -23.236 -51.719 -31.909 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c30202_5twi 1 . 3 . 170 . 1 1 4 UN1 C1 C -24.114 -47.742 -35.850 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . c30202_5twi 1 . 3 . 171 . 1 1 4 UN1 C1' C -24.896 -48.916 -36.418 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . c30202_5twi 1 . 3 . 172 . 1 1 4 UN1 C3 C -26.222 -50.424 -33.385 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . c30202_5twi 1 . 3 . 173 . 1 1 4 UN1 C4 C -24.856 -49.814 -33.073 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . c30202_5twi 1 . 3 . 174 . 1 1 4 UN1 C5 C -24.806 -48.326 -33.480 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . c30202_5twi 1 . 3 . 175 . 1 1 4 UN1 C6 C -23.650 -47.955 -34.411 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . c30202_5twi 1 . 3 . 176 . 1 1 4 UN1 H1C1 H -23.245 -47.575 -36.470 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . c30202_5twi 1 . 3 . 177 . 1 1 4 UN1 H1C2 H -24.746 -46.867 -35.882 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . c30202_5twi 1 . 3 . 178 . 1 1 4 UN1 H4 H -24.676 -49.896 -32.010 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . c30202_5twi 1 . 3 . 179 . 1 1 4 UN1 H4N1 H -23.714 -50.460 -34.724 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . c30202_5twi 1 . 3 . 180 . 1 1 4 UN1 H5C1 H -24.719 -47.729 -32.584 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . c30202_5twi 1 . 3 . 181 . 1 1 4 UN1 H5C2 H -25.731 -48.071 -33.975 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . c30202_5twi 1 . 3 . 182 . 1 1 4 UN1 H6C1 H -22.914 -48.744 -34.394 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . c30202_5twi 1 . 3 . 183 . 1 1 4 UN1 H6C2 H -23.200 -47.040 -34.056 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . c30202_5twi 1 . 3 . 184 . 1 1 4 UN1 N4 N -23.832 -50.583 -33.758 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . c30202_5twi 1 . 3 . 185 . 1 1 4 UN1 O1' O -25.840 -49.394 -35.801 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . c30202_5twi 1 . 3 . 186 . 1 1 4 UN1 O58 O -27.261 -49.807 -33.150 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . c30202_5twi 1 . 3 . 187 . 1 1 5 NH2 HN1 H -25.345 -52.062 -34.126 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN1 . . . . . . . . . c30202_5twi 1 . 3 . 188 . 1 1 5 NH2 HN2 H -27.045 -52.017 -34.249 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN2 . . . . . . . . . c30202_5twi 1 . 3 . 189 . 1 1 5 NH2 N N -26.207 -51.627 -33.974 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 N . . . . . . . . . c30202_5twi 1 . 4 . 190 . 1 1 1 ALA C C -25.087 -51.967 -37.240 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . c30202_5twi 1 . 4 . 191 . 1 1 1 ALA CA C -25.336 -50.778 -38.173 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . c30202_5twi 1 . 4 . 192 . 1 1 1 ALA CB C -24.778 -51.051 -39.566 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . c30202_5twi 1 . 4 . 193 . 1 1 1 ALA HA H -26.402 -50.638 -38.267 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . c30202_5twi 1 . 4 . 194 . 1 1 1 ALA HB1 H -23.711 -50.880 -39.567 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . c30202_5twi 1 . 4 . 195 . 1 1 1 ALA HB2 H -25.249 -50.388 -40.277 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . c30202_5twi 1 . 4 . 196 . 1 1 1 ALA HB3 H -24.978 -52.076 -39.841 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . c30202_5twi 1 . 4 . 197 . 1 1 1 ALA N N -24.776 -49.538 -37.632 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . c30202_5twi 1 . 4 . 198 . 1 1 1 ALA O O -25.937 -52.301 -36.407 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . c30202_5twi 1 . 4 . 199 . 1 1 2 ARG C C -23.176 -53.328 -35.148 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c30202_5twi 1 . 4 . 200 . 1 1 2 ARG CA C -23.567 -53.754 -36.562 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c30202_5twi 1 . 4 . 201 . 1 1 2 ARG CB C -22.418 -54.525 -37.216 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c30202_5twi 1 . 4 . 202 . 1 1 2 ARG CD C -21.560 -55.577 -39.336 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c30202_5twi 1 . 4 . 203 . 1 1 2 ARG CG C -22.793 -55.155 -38.549 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c30202_5twi 1 . 4 . 204 . 1 1 2 ARG CZ C -21.191 -53.488 -40.618 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c30202_5twi 1 . 4 . 205 . 1 1 2 ARG H H -23.293 -52.289 -38.065 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c30202_5twi 1 . 4 . 206 . 1 1 2 ARG HA H -24.430 -54.400 -36.503 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c30202_5twi 1 . 4 . 207 . 1 1 2 ARG HB2 H -21.593 -53.847 -37.380 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c30202_5twi 1 . 4 . 208 . 1 1 2 ARG HB3 H -22.100 -55.310 -36.547 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c30202_5twi 1 . 4 . 209 . 1 1 2 ARG HD2 H -20.950 -56.211 -38.710 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c30202_5twi 1 . 4 . 210 . 1 1 2 ARG HD3 H -21.876 -56.130 -40.209 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c30202_5twi 1 . 4 . 211 . 1 1 2 ARG HE H -19.864 -54.336 -39.383 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c30202_5twi 1 . 4 . 212 . 1 1 2 ARG HG2 H -23.406 -56.025 -38.366 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c30202_5twi 1 . 4 . 213 . 1 1 2 ARG HG3 H -23.352 -54.435 -39.129 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c30202_5twi 1 . 4 . 214 . 1 1 2 ARG HH11 H -22.984 -54.362 -40.978 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c30202_5twi 1 . 4 . 215 . 1 1 2 ARG HH12 H -22.703 -52.876 -41.818 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c30202_5twi 1 . 4 . 216 . 1 1 2 ARG HH21 H -19.501 -52.380 -40.502 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c30202_5twi 1 . 4 . 217 . 1 1 2 ARG HH22 H -20.727 -51.755 -41.554 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c30202_5twi 1 . 4 . 218 . 1 1 2 ARG N N -23.926 -52.602 -37.385 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c30202_5twi 1 . 4 . 219 . 1 1 2 ARG NE N -20.762 -54.425 -39.764 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c30202_5twi 1 . 4 . 220 . 1 1 2 ARG NH1 N -22.391 -53.585 -41.185 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c30202_5twi 1 . 4 . 221 . 1 1 2 ARG NH2 N -20.408 -52.456 -40.915 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c30202_5twi 1 . 4 . 222 . 1 1 2 ARG O O -23.595 -53.948 -34.169 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c30202_5twi 1 . 4 . 223 . 1 1 3 ALA C C -23.017 -51.066 -32.989 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c30202_5twi 1 . 4 . 224 . 1 1 3 ALA CA C -21.911 -51.776 -33.755 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c30202_5twi 1 . 4 . 225 . 1 1 3 ALA CB C -20.704 -50.865 -33.925 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c30202_5twi 1 . 4 . 226 . 1 1 3 ALA H H -22.061 -51.827 -35.867 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c30202_5twi 1 . 4 . 227 . 1 1 3 ALA HA H -21.608 -52.630 -33.178 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c30202_5twi 1 . 4 . 228 . 1 1 3 ALA HB1 H -19.876 -51.434 -34.322 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c30202_5twi 1 . 4 . 229 . 1 1 3 ALA HB2 H -20.428 -50.450 -32.966 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c30202_5twi 1 . 4 . 230 . 1 1 3 ALA HB3 H -20.949 -50.064 -34.606 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c30202_5twi 1 . 4 . 231 . 1 1 3 ALA N N -22.366 -52.275 -35.050 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c30202_5twi 1 . 4 . 232 . 1 1 3 ALA O O -23.125 -51.221 -31.771 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c30202_5twi 1 . 4 . 233 . 1 1 4 UN1 C1 C -24.553 -47.730 -36.023 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . c30202_5twi 1 . 4 . 234 . 1 1 4 UN1 C1' C -25.187 -49.038 -36.468 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . c30202_5twi 1 . 4 . 235 . 1 1 4 UN1 C3 C -26.249 -50.421 -33.315 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . c30202_5twi 1 . 4 . 236 . 1 1 4 UN1 C4 C -24.966 -49.629 -33.064 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . c30202_5twi 1 . 4 . 237 . 1 1 4 UN1 C5 C -25.094 -48.180 -33.581 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . c30202_5twi 1 . 4 . 238 . 1 1 4 UN1 C6 C -24.021 -47.760 -34.592 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . c30202_5twi 1 . 4 . 239 . 1 1 4 UN1 H1C1 H -23.733 -47.502 -36.688 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . c30202_5twi 1 . 4 . 240 . 1 1 4 UN1 H1C2 H -25.297 -46.951 -36.097 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . c30202_5twi 1 . 4 . 241 . 1 1 4 UN1 H4 H -24.776 -49.608 -32.000 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . c30202_5twi 1 . 4 . 242 . 1 1 4 UN1 H4N1 H -23.757 -50.257 -34.672 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . c30202_5twi 1 . 4 . 243 . 1 1 4 UN1 H5C1 H -25.037 -47.509 -32.736 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . c30202_5twi 1 . 4 . 244 . 1 1 4 UN1 H5C2 H -26.058 -48.063 -34.050 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . c30202_5twi 1 . 4 . 245 . 1 1 4 UN1 H6C1 H -23.194 -48.452 -34.539 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . c30202_5twi 1 . 4 . 246 . 1 1 4 UN1 H6C2 H -23.674 -46.770 -34.334 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . c30202_5twi 1 . 4 . 247 . 1 1 4 UN1 N4 N -23.858 -50.318 -33.698 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . c30202_5twi 1 . 4 . 248 . 1 1 4 UN1 O1' O -26.050 -49.578 -35.788 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . c30202_5twi 1 . 4 . 249 . 1 1 4 UN1 O58 O -27.354 -49.926 -33.094 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . c30202_5twi 1 . 4 . 250 . 1 1 5 NH2 HN1 H -25.186 -51.976 -33.983 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN1 . . . . . . . . . c30202_5twi 1 . 4 . 251 . 1 1 5 NH2 HN2 H -26.879 -52.150 -34.075 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN2 . . . . . . . . . c30202_5twi 1 . 4 . 252 . 1 1 5 NH2 N N -26.092 -51.644 -33.838 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 N . . . . . . . . . c30202_5twi 1 . 5 . 253 . 1 1 1 ALA C C -24.711 -52.231 -37.337 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . c30202_5twi 1 . 5 . 254 . 1 1 1 ALA CA C -24.828 -51.084 -38.346 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . c30202_5twi 1 . 5 . 255 . 1 1 1 ALA CB C -24.060 -51.400 -39.624 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . c30202_5twi 1 . 5 . 256 . 1 1 1 ALA HA H -25.869 -50.966 -38.608 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . c30202_5twi 1 . 5 . 257 . 1 1 1 ALA HB1 H -23.003 -51.248 -39.457 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . c30202_5twi 1 . 5 . 258 . 1 1 1 ALA HB2 H -24.396 -50.748 -40.417 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . c30202_5twi 1 . 5 . 259 . 1 1 1 ALA HB3 H -24.235 -52.428 -39.905 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . c30202_5twi 1 . 5 . 260 . 1 1 1 ALA N N -24.372 -49.813 -37.778 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . c30202_5twi 1 . 5 . 261 . 1 1 1 ALA O O -25.668 -52.530 -36.611 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . c30202_5twi 1 . 5 . 262 . 1 1 2 ARG C C -23.092 -53.477 -34.947 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c30202_5twi 1 . 5 . 263 . 1 1 2 ARG CA C -23.303 -53.980 -36.373 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c30202_5twi 1 . 5 . 264 . 1 1 2 ARG CB C -22.091 -54.809 -36.819 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c30202_5twi 1 . 5 . 265 . 1 1 2 ARG CD C -22.549 -54.758 -39.306 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c30202_5twi 1 . 5 . 266 . 1 1 2 ARG CG C -22.327 -55.634 -38.080 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c30202_5twi 1 . 5 . 267 . 1 1 2 ARG CZ C -23.812 -56.318 -40.757 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c30202_5twi 1 . 5 . 268 . 1 1 2 ARG H H -22.818 -52.584 -37.889 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c30202_5twi 1 . 5 . 269 . 1 1 2 ARG HA H -24.180 -54.610 -36.388 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c30202_5twi 1 . 5 . 270 . 1 1 2 ARG HB2 H -21.264 -54.140 -37.005 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c30202_5twi 1 . 5 . 271 . 1 1 2 ARG HB3 H -21.821 -55.484 -36.021 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c30202_5twi 1 . 5 . 272 . 1 1 2 ARG HD2 H -23.424 -54.149 -39.144 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c30202_5twi 1 . 5 . 273 . 1 1 2 ARG HD3 H -21.687 -54.120 -39.437 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c30202_5twi 1 . 5 . 274 . 1 1 2 ARG HE H -22.035 -55.514 -41.198 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c30202_5twi 1 . 5 . 275 . 1 1 2 ARG HG2 H -21.464 -56.259 -38.252 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c30202_5twi 1 . 5 . 276 . 1 1 2 ARG HG3 H -23.197 -56.256 -37.930 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c30202_5twi 1 . 5 . 277 . 1 1 2 ARG HH11 H -24.779 -55.837 -39.041 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c30202_5twi 1 . 5 . 278 . 1 1 2 ARG HH12 H -25.608 -56.955 -40.069 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c30202_5twi 1 . 5 . 279 . 1 1 2 ARG HH21 H -23.139 -56.981 -42.547 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c30202_5twi 1 . 5 . 280 . 1 1 2 ARG HH22 H -24.680 -57.603 -42.059 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c30202_5twi 1 . 5 . 281 . 1 1 2 ARG N N -23.541 -52.869 -37.292 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c30202_5twi 1 . 5 . 282 . 1 1 2 ARG NE N -22.744 -55.548 -40.522 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c30202_5twi 1 . 5 . 283 . 1 1 2 ARG NH1 N -24.815 -56.374 -39.883 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c30202_5twi 1 . 5 . 284 . 1 1 2 ARG NH2 N -23.883 -57.026 -41.880 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c30202_5twi 1 . 5 . 285 . 1 1 2 ARG O O -23.627 -54.048 -33.995 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c30202_5twi 1 . 5 . 286 . 1 1 3 ALA C C -23.226 -51.132 -32.897 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c30202_5twi 1 . 5 . 287 . 1 1 3 ALA CA C -22.015 -51.836 -33.494 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c30202_5twi 1 . 5 . 288 . 1 1 3 ALA CB C -20.826 -50.888 -33.570 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c30202_5twi 1 . 5 . 289 . 1 1 3 ALA H H -21.902 -52.002 -35.603 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c30202_5twi 1 . 5 . 290 . 1 1 3 ALA HA H -21.755 -52.650 -32.843 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c30202_5twi 1 . 5 . 291 . 1 1 3 ALA HB1 H -19.972 -51.414 -33.971 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c30202_5twi 1 . 5 . 292 . 1 1 3 ALA HB2 H -20.591 -50.524 -32.580 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c30202_5twi 1 . 5 . 293 . 1 1 3 ALA HB3 H -21.070 -50.055 -34.212 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c30202_5twi 1 . 5 . 294 . 1 1 3 ALA N N -22.303 -52.409 -34.806 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c30202_5twi 1 . 5 . 295 . 1 1 3 ALA O O -23.477 -51.239 -31.695 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c30202_5twi 1 . 5 . 296 . 1 1 4 UN1 C1 C -24.408 -47.950 -36.212 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . c30202_5twi 1 . 5 . 297 . 1 1 4 UN1 C1' C -24.947 -49.288 -36.697 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . c30202_5twi 1 . 5 . 298 . 1 1 4 UN1 C3 C -26.413 -50.615 -33.650 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . c30202_5twi 1 . 5 . 299 . 1 1 4 UN1 C4 C -25.196 -49.769 -33.275 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . c30202_5twi 1 . 5 . 300 . 1 1 4 UN1 C5 C -25.303 -48.349 -33.870 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . c30202_5twi 1 . 5 . 301 . 1 1 4 UN1 C6 C -24.101 -47.918 -34.717 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . c30202_5twi 1 . 5 . 302 . 1 1 4 UN1 H1C1 H -23.499 -47.730 -36.753 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . c30202_5twi 1 . 5 . 303 . 1 1 4 UN1 H1C2 H -25.142 -47.190 -36.429 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . c30202_5twi 1 . 5 . 304 . 1 1 4 UN1 H4 H -25.143 -49.698 -32.198 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . c30202_5twi 1 . 5 . 305 . 1 1 4 UN1 H4N1 H -23.778 -50.422 -34.692 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . c30202_5twi 1 . 5 . 306 . 1 1 4 UN1 H5C1 H -25.409 -47.644 -33.058 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . c30202_5twi 1 . 5 . 307 . 1 1 4 UN1 H5C2 H -26.185 -48.297 -34.490 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . c30202_5twi 1 . 5 . 308 . 1 1 4 UN1 H6C1 H -23.271 -48.578 -34.514 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . c30202_5twi 1 . 5 . 309 . 1 1 4 UN1 H6C2 H -23.830 -46.910 -34.443 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . c30202_5twi 1 . 5 . 310 . 1 1 4 UN1 N4 N -23.996 -50.444 -33.736 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . c30202_5twi 1 . 5 . 311 . 1 1 4 UN1 O1' O -25.883 -49.829 -36.121 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . c30202_5twi 1 . 5 . 312 . 1 1 4 UN1 O58 O -27.551 -50.145 -33.606 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . c30202_5twi 1 . 5 . 313 . 1 1 5 NH2 HN1 H -25.229 -52.167 -34.081 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN1 . . . . . . . . . c30202_5twi 1 . 5 . 314 . 1 1 5 NH2 HN2 H -26.889 -52.402 -34.387 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN2 . . . . . . . . . c30202_5twi 1 . 5 . 315 . 1 1 5 NH2 N N -26.155 -51.858 -34.077 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 N . . . . . . . . . c30202_5twi 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID c30202_5twi _Constraint_stat_list.ID 1 loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 5twi.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 c30202_5twi 1 1 5twi.mr . . XPLOR/CNS 2 distance NOE simple 23 c30202_5twi 1 1 5twi.mr . . XPLOR/CNS 3 distance 'hydrogen bond' simple 4 c30202_5twi 1 1 5twi.mr . . 'MR format' 4 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 c30202_5twi 1 stop_ save_ save_CNS/XPLOR_distance_constraints_2 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_2 _Gen_dist_constraint_list.Entry_ID c30202_5twi _Gen_dist_constraint_list.ID 1 _Gen_dist_constraint_list.Constraint_type NOE _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 2 loop_ _Gen_dist_constraint_software.Software_ID _Gen_dist_constraint_software.Software_label _Gen_dist_constraint_software.Method_ID _Gen_dist_constraint_software.Method_label _Gen_dist_constraint_software.Entry_ID _Gen_dist_constraint_software.Gen_dist_constraint_list_ID . . . . c30202_5twi 1 stop_ loop_ _Gen_dist_constraint.ID _Gen_dist_constraint.Member_ID _Gen_dist_constraint.Member_logic_code _Gen_dist_constraint.Assembly_atom_ID_1 _Gen_dist_constraint.Entity_assembly_ID_1 _Gen_dist_constraint.Entity_ID_1 _Gen_dist_constraint.Comp_index_ID_1 _Gen_dist_constraint.Seq_ID_1 _Gen_dist_constraint.Comp_ID_1 _Gen_dist_constraint.Atom_ID_1 _Gen_dist_constraint.Atom_type_1 _Gen_dist_constraint.Atom_isotope_number_1 _Gen_dist_constraint.Resonance_ID_1 _Gen_dist_constraint.Assembly_atom_ID_2 _Gen_dist_constraint.Entity_assembly_ID_2 _Gen_dist_constraint.Entity_ID_2 _Gen_dist_constraint.Comp_index_ID_2 _Gen_dist_constraint.Seq_ID_2 _Gen_dist_constraint.Comp_ID_2 _Gen_dist_constraint.Atom_ID_2 _Gen_dist_constraint.Atom_type_2 _Gen_dist_constraint.Atom_isotope_number_2 _Gen_dist_constraint.Resonance_ID_2 _Gen_dist_constraint.Intensity_val _Gen_dist_constraint.Intensity_lower_val_err _Gen_dist_constraint.Intensity_upper_val_err _Gen_dist_constraint.Distance_val _Gen_dist_constraint.Distance_lower_bound_val _Gen_dist_constraint.Distance_upper_bound_val _Gen_dist_constraint.Contribution_fractional_val _Gen_dist_constraint.Spectral_peak_ID _Gen_dist_constraint.Spectral_peak_list_ID _Gen_dist_constraint.PDB_record_ID_1 _Gen_dist_constraint.PDB_model_num_1 _Gen_dist_constraint.PDB_strand_ID_1 _Gen_dist_constraint.PDB_ins_code_1 _Gen_dist_constraint.PDB_residue_no_1 _Gen_dist_constraint.PDB_residue_name_1 _Gen_dist_constraint.PDB_atom_name_1 _Gen_dist_constraint.PDB_record_ID_2 _Gen_dist_constraint.PDB_model_num_2 _Gen_dist_constraint.PDB_strand_ID_2 _Gen_dist_constraint.PDB_ins_code_2 _Gen_dist_constraint.PDB_residue_no_2 _Gen_dist_constraint.PDB_residue_name_2 _Gen_dist_constraint.PDB_atom_name_2 _Gen_dist_constraint.Auth_entity_assembly_ID_1 _Gen_dist_constraint.Auth_asym_ID_1 _Gen_dist_constraint.Auth_chain_ID_1 _Gen_dist_constraint.Auth_seq_ID_1 _Gen_dist_constraint.Auth_comp_ID_1 _Gen_dist_constraint.Auth_atom_ID_1 _Gen_dist_constraint.Auth_alt_ID_1 _Gen_dist_constraint.Auth_atom_name_1 _Gen_dist_constraint.Auth_entity_assembly_ID_2 _Gen_dist_constraint.Auth_asym_ID_2 _Gen_dist_constraint.Auth_chain_ID_2 _Gen_dist_constraint.Auth_seq_ID_2 _Gen_dist_constraint.Auth_comp_ID_2 _Gen_dist_constraint.Auth_atom_ID_2 _Gen_dist_constraint.Auth_alt_ID_2 _Gen_dist_constraint.Auth_atom_name_2 _Gen_dist_constraint.Entry_ID _Gen_dist_constraint.Gen_dist_constraint_list_ID 1 1 . . 1 1 1 1 ALA HA H . . . 1 1 2 2 ARG H H . . . . . 0.0 0.0 3.5 . . . . . A . 1 ALA HA . . A . 2 ARG H . . . 1 . HA . . . . . 2 . HN . . c30202_5twi 1 2 1 . . 1 1 1 1 ALA HA H . . . 1 1 3 3 ALA H H . . . . . 0.0 0.0 6.0 . . . . . A . 1 ALA HA . . A . 3 ALA H . . . 1 . HA . . . . . 3 . HN . . c30202_5twi 1 3 1 . . 1 1 2 2 ARG H H . . . 1 1 1 1 ALA MB H . . . . . 0.0 0.0 4.2 . . . . . A . 2 ARG H . . A . 1 ALA MB . . . 2 . HN . . . . . 1 . HB* . . c30202_5twi 1 4 1 . . 1 1 3 3 ALA H H . . . 1 1 1 1 ALA MB H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA H . . A . 1 ALA MB . . . 3 . HN . . . . . 1 . HB* . . c30202_5twi 1 5 1 . . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HA H . . . . . 0.0 0.0 3.5 . . . . . A . 2 ARG H . . A . 2 ARG HA . . . 2 . HN . . . . . 2 . HA . . c30202_5twi 1 6 1 . . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HA H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA H . . A . 2 ARG HA . . . 3 . HN . . . . . 2 . HA . . c30202_5twi 1 7 1 OR . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HB2 H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA H . . A . 2 ARG HB2 . . . 3 . HN . . . . . 2 . HB* . . c30202_5twi 1 7 2 OR . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HB3 H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA H . . A . 2 ARG HB3 . . . 3 . HN . . . . . 2 . HB* . . c30202_5twi 1 8 1 . . 1 1 2 2 ARG H H . . . 1 1 3 3 ALA H H . . . . . 0.0 0.0 3.5 . . . . . A . 2 ARG H . . A . 3 ALA H . . . 2 . HN . . . . . 3 . HN . . c30202_5twi 1 stop_ loop_ _Gen_dist_constraint_parse_err.ID _Gen_dist_constraint_parse_err.Content _Gen_dist_constraint_parse_err.Begin_line _Gen_dist_constraint_parse_err.Begin_column _Gen_dist_constraint_parse_err.End_line _Gen_dist_constraint_parse_err.End_column _Gen_dist_constraint_parse_err.Entry_ID _Gen_dist_constraint_parse_err.Gen_dist_constraint_list_ID 1 '# Restraints file 1: arahe_noetable.tbl' 1 1 1 39 c30202_5twi 1 stop_ loop_ _Gen_dist_constraint_comment_org.ID _Gen_dist_constraint_comment_org.Comment_text _Gen_dist_constraint_comment_org.Comment_begin_line _Gen_dist_constraint_comment_org.Comment_begin_column _Gen_dist_constraint_comment_org.Comment_end_line _Gen_dist_constraint_comment_org.Comment_end_column _Gen_dist_constraint_comment_org.Entry_ID _Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID 1 ; ARAhomoE-NH2 NOE Assignment Table (from visual inspection) Cyclic arahomoE-NH2 ala1 ; 2 1 6 6 c30202_5twi 1 2 (7)m 7 83 7 89 c30202_5twi 1 3 '(11)m adjusted to m' 8 83 8 104 c30202_5twi 1 4 (2)vw 9 83 9 90 c30202_5twi 1 5 '(10)S + 1.5' 10 83 10 96 c30202_5twi 1 6 (2)VW 11 83 11 91 c30202_5twi 1 7 (8)m 12 83 12 89 c30202_5twi 1 8 (9)m 13 83 13 89 c30202_5twi 1 9 ; (7)M ARG2 ; 14 83 16 6 c30202_5twi 1 10 '(11)s adjusted to m' 17 83 17 104 c30202_5twi 1 11 (3)VW 18 83 18 91 c30202_5twi 1 12 '(3) Vw' 19 83 19 92 c30202_5twi 1 13 '(5) w +1' 20 83 20 93 c30202_5twi 1 14 ; (7) M ALA3 ; 21 83 23 6 c30202_5twi 1 15 '(7) m' 24 83 24 91 c30202_5twi 1 16 '(2) vw' 25 83 25 91 c30202_5twi 1 17 '(5) w' 26 83 26 90 c30202_5twi 1 18 '(2) vw' 27 83 27 91 c30202_5twi 1 19 ; (9) M homoGlu4 ; 28 83 30 10 c30202_5twi 1 20 '(10)m adjusted to m' 31 83 31 104 c30202_5twi 1 21 '(9)M adjusted to w' 32 83 32 103 c30202_5twi 1 22 (5)w 33 83 33 89 c30202_5twi 1 23 (1)vw 34 83 34 90 c30202_5twi 1 24 (7)M 35 83 35 89 c30202_5twi 1 stop_ loop_ _Gen_dist_constraint_conv_err.ID _Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID _Gen_dist_constraint_conv_err.Parse_file_constraint_ID _Gen_dist_constraint_conv_err.Conv_error_type _Gen_dist_constraint_conv_err.Conv_error_note _Gen_dist_constraint_conv_err.Entry_ID _Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID 1 2 2 1 "Not handling restraint 2, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked" c30202_5twi 1 2 2 6 1 "Not handling restraint 6, item 1, resonance(s) ' .1.HN' (nmrStar names),' .4.HD1' (nmrStar names) not linked" c30202_5twi 1 3 2 7 1 "Not handling restraint 7, item 1, resonance(s) ' .1.HN' (nmrStar names),' .4.HD2' (nmrStar names) not linked" c30202_5twi 1 4 2 8 1 "Not handling restraint 8, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked" c30202_5twi 1 5 2 11 1 "Not handling restraint 11, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c30202_5twi 1 6 2 14 1 "Not handling restraint 14, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c30202_5twi 1 7 2 15 1 "Not handling restraint 15, item 1, resonance(s) ' .4.H1' (nmrStar names) not linked" c30202_5twi 1 8 2 16 1 "Not handling restraint 16, item 1, resonance(s) ' .4.H2' (nmrStar names) not linked" c30202_5twi 1 9 2 17 1 "Not handling restraint 17, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c30202_5twi 1 10 2 18 1 "Not handling restraint 18, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c30202_5twi 1 11 2 19 1 "Not handling restraint 19, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.HA' (nmrStar names) not linked" c30202_5twi 1 12 2 20 1 "Not handling restraint 20, item 1, resonance(s) ' .4.H2' (nmrStar names),' .4.HA' (nmrStar names) not linked" c30202_5twi 1 13 2 21 1 "Not handling restraint 21, item 1, resonance(s) ' .4.H1' (nmrStar names),' .4.HA' (nmrStar names) not linked" c30202_5twi 1 14 2 22 1 "Not handling restraint 22, item 1, resonance(s) ' .4.H2' (nmrStar names),' .4.HB*' (nmrStar names) not linked" c30202_5twi 1 15 2 23 1 "Not handling restraint 23, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.H2' (nmrStar names) not linked" c30202_5twi 1 stop_ save_ save_CNS/XPLOR_distance_constraints_3 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_3 _Gen_dist_constraint_list.Entry_ID c30202_5twi _Gen_dist_constraint_list.ID 2 _Gen_dist_constraint_list.Constraint_type 'hydrogen bond' _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 3 loop_ _Gen_dist_constraint_software.Software_ID _Gen_dist_constraint_software.Software_label _Gen_dist_constraint_software.Method_ID _Gen_dist_constraint_software.Method_label _Gen_dist_constraint_software.Entry_ID _Gen_dist_constraint_software.Gen_dist_constraint_list_ID . . . . c30202_5twi 2 stop_ loop_ _Gen_dist_constraint_comment_org.ID _Gen_dist_constraint_comment_org.Comment_text _Gen_dist_constraint_comment_org.Comment_begin_line _Gen_dist_constraint_comment_org.Comment_begin_column _Gen_dist_constraint_comment_org.Comment_end_line _Gen_dist_constraint_comment_org.Comment_end_column _Gen_dist_constraint_comment_org.Entry_ID _Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID 1 H-Bonds 1 1 1 9 c30202_5twi 2 stop_ loop_ _Gen_dist_constraint_conv_err.ID _Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID _Gen_dist_constraint_conv_err.Parse_file_constraint_ID _Gen_dist_constraint_conv_err.Conv_error_type _Gen_dist_constraint_conv_err.Conv_error_note _Gen_dist_constraint_conv_err.Entry_ID _Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID 1 3 1 1 "Not handling restraint 1, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.OZ1' (nmrStar names) not linked" c30202_5twi 2 2 3 2 1 "Not handling restraint 2, item 1, resonance(s) ' .4.OZ1' (nmrStar names),' .4.N' (nmrStar names) not linked" c30202_5twi 2 3 3 3 1 "Not handling restraint 3, item 1, resonance(s) ' .4.H2' (nmrStar names) not linked" c30202_5twi 2 4 3 4 1 "Not handling restraint 4, item 1, resonance(s) ' .4.NT' (nmrStar names) not linked" c30202_5twi 2 stop_ save_ save_MR_file_comment_1 _Org_constr_file_comment.Sf_framecode MR_file_comment_1 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID c30202_5twi _Org_constr_file_comment.ID 1 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 1 _Org_constr_file_comment.Details 'Generated by Wattos' _Org_constr_file_comment.Comment '*HEADER DE NOVO PROTEIN 13-NOV-16 5TWI *TITLE ALPHA HELIX NUCLEATION BY A SIMPLE CYCLIC TETRAPEPTIDE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CYCLIC TETRAPEPTIDE ALA-ARG-ALA-UN1; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: CHEIROGALEUS MAJOR; *SOURCE 4 ORGANISM_TAXID: 47177 *KEYWDS ALPHA TURN, HELIX CAP, DE NOVO PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 5 *AUTHOR H.N.HOANG,D.P.FAIRLIE *REVDAT 1 14-DEC-16 5TWI 0' save_