data_c25236_2muz ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID c25236_2muz _Entry.Title ; ssNMR structure of a designed rocker protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-18 _Entry.Accession_date 2014-09-18 _Entry.Last_release_date 2014-12-22 _Entry.Original_release_date 2014-12-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Tuo Wang . . . c25236_2muz 2 Nathan Joh . . . c25236_2muz 3 Yibing Wu . . . c25236_2muz 4 William DeGrado . F. . c25236_2muz 5 Mei Hong . . . c25236_2muz stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . c25236_2muz stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'De Novo' . c25236_2muz Rocker . c25236_2muz ssNMR . c25236_2muz stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 c25236_2muz stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '19F chemical shifts' 1 c25236_2muz 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 . . 2014-12-22 2014-09-18 original author . c25236_2muz stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MUZ 'BMRB Entry Tracking System' c25236_2muz stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID c25236_2muz _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25525248 _Citation.Full_citation . _Citation.Title 'De novo design of a transmembrane Zn(II) transporting four-helix bundle' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full . _Citation.Journal_volume 346 _Citation.Journal_issue 6216 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1520 _Citation.Page_last 1524 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Nathan Joh . H. . c25236_2muz 1 2 Tuo Wang . . . c25236_2muz 1 3 Manasi Bhate . P. . c25236_2muz 1 4 Rudresh Acharya . . . c25236_2muz 1 5 Yibing Wu . . . c25236_2muz 1 6 Michael Grabe . . . c25236_2muz 1 7 Mei Hong . . . c25236_2muz 1 8 Gevorg Grigoryan . . . c25236_2muz 1 9 William DeGrado . F. . c25236_2muz 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID c25236_2muz _Assembly.ID 1 _Assembly.Name 'rocker tetramer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1_1 1 $entity_1 A . yes native no no . . . c25236_2muz 1 2 entity_1_2 1 $entity_1 B . yes native no no . . . c25236_2muz 1 3 entity_1_3 1 $entity_1 C . yes native no no . . . c25236_2muz 1 4 entity_1_4 1 $entity_1 D . yes native no no . . . c25236_2muz 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID c25236_2muz _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,B,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; YYKEIAHALFSALXALSELY IAVRYX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2973.451 _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 . TYR . c25236_2muz 1 2 . TYR . c25236_2muz 1 3 . LYS . c25236_2muz 1 4 . GLU . c25236_2muz 1 5 . ILE . c25236_2muz 1 6 . ALA . c25236_2muz 1 7 . HIS . c25236_2muz 1 8 . ALA . c25236_2muz 1 9 . LEU . c25236_2muz 1 10 . PHE . c25236_2muz 1 11 . SER . c25236_2muz 1 12 . ALA . c25236_2muz 1 13 . LEU . c25236_2muz 1 14 . PFF . c25236_2muz 1 15 . ALA . c25236_2muz 1 16 . LEU . c25236_2muz 1 17 . SER . c25236_2muz 1 18 . GLU . c25236_2muz 1 19 . LEU . c25236_2muz 1 20 . TYR . c25236_2muz 1 21 . ILE . c25236_2muz 1 22 . ALA . c25236_2muz 1 23 . VAL . c25236_2muz 1 24 . ARG . c25236_2muz 1 25 . TYR . c25236_2muz 1 26 . NH2 . c25236_2muz 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 . TYR 1 1 c25236_2muz 1 . TYR 2 2 c25236_2muz 1 . LYS 3 3 c25236_2muz 1 . GLU 4 4 c25236_2muz 1 . ILE 5 5 c25236_2muz 1 . ALA 6 6 c25236_2muz 1 . HIS 7 7 c25236_2muz 1 . ALA 8 8 c25236_2muz 1 . LEU 9 9 c25236_2muz 1 . PHE 10 10 c25236_2muz 1 . SER 11 11 c25236_2muz 1 . ALA 12 12 c25236_2muz 1 . LEU 13 13 c25236_2muz 1 . PFF 14 14 c25236_2muz 1 . ALA 15 15 c25236_2muz 1 . LEU 16 16 c25236_2muz 1 . SER 17 17 c25236_2muz 1 . GLU 18 18 c25236_2muz 1 . LEU 19 19 c25236_2muz 1 . TYR 20 20 c25236_2muz 1 . ILE 21 21 c25236_2muz 1 . ALA 22 22 c25236_2muz 1 . VAL 23 23 c25236_2muz 1 . ARG 24 24 c25236_2muz 1 . TYR 25 25 c25236_2muz 1 . NH2 26 26 c25236_2muz 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 c25236_2muz _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . organism . 'De Novo designed peptide' . . . . . . . . . . . . . . . . . . . . . . . . . . . . c25236_2muz 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 c25236_2muz _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . 'De novo design of a transmembrane Zn2+ transporting four-helix bundle' . . . . . . c25236_2muz 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PFF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PFF _Chem_comp.Entry_ID c25236_2muz _Chem_comp.ID PFF _Chem_comp.Provenance PDB _Chem_comp.Name 4-FLUORO-L-PHENYLALANINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PFF _Chem_comp.PDB_code PFF _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 F _Chem_comp.Three_letter_code PFF _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InCHi_code InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/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 PHE _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H10 F N O2' _Chem_comp.Formula_weight 183.180 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(ccc1CC(C(=O)O)N)F SMILES 'OpenEye OEToolkits' 1.5.0 c25236_2muz PFF c1cc(ccc1C[C@@H](C(=O)O)N)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c25236_2muz PFF Fc1ccc(cc1)CC(C(=O)O)N SMILES ACDLabs 10.04 c25236_2muz PFF InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 InChI InChI 1.03 c25236_2muz PFF N[C@@H](Cc1ccc(F)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 c25236_2muz PFF N[CH](Cc1ccc(F)cc1)C(O)=O SMILES CACTVS 3.341 c25236_2muz PFF XWHHYOYVRVGJJY-QMMMGPOBSA-N InChIKey InChI 1.03 c25236_2muz PFF 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-amino-3-(4-fluorophenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 c25236_2muz PFF 4-fluoro-L-phenylalanine 'SYSTEMATIC NAME' ACDLabs 10.04 c25236_2muz PFF 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 . . . . 46.465 . 27.890 . 1.389 . -0.040 -1.210 0.053 1 . c25236_2muz PFF CA CA CA CA . C . . S 0 . . . 1 no no . . . . 47.091 . 29.119 . 0.910 . 1.172 -1.709 0.652 2 . c25236_2muz PFF C C C C . C . . N 0 . . . 1 no no . . . . 48.578 . 29.095 . 1.054 . 1.083 -3.207 0.905 3 . c25236_2muz PFF O O O O . O . . N 0 . . . 1 no no . . . . 49.223 . 30.130 . 1.065 . 0.040 -3.770 1.222 4 . c25236_2muz PFF OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 2.247 -3.882 0.744 5 . c25236_2muz PFF CB CB CB CB . C . . N 0 . . . 1 no no . . . . 46.628 . 30.322 . 1.695 . 1.484 -0.975 1.962 6 . c25236_2muz PFF CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 45.398 . 31.033 . 1.284 . 2.940 -1.060 2.353 7 . c25236_2muz PFF CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 44.257 . 30.753 . 2.015 . 3.369 -2.109 3.149 8 . c25236_2muz PFF CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 45.270 . 31.304 . -0.071 . 3.820 -0.086 1.907 9 . c25236_2muz PFF CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 43.027 . 30.643 . 1.380 . 4.715 -2.188 3.510 10 . c25236_2muz PFF CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 44.037 . 31.227 . -0.706 . 5.166 -0.165 2.268 11 . c25236_2muz PFF CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 42.906 . 30.905 . 0.023 . 5.613 -1.216 3.069 12 . c25236_2muz PFF F F F F . F . . N 0 . . . 1 no no . . . . 41.702 . 30.837 . -0.574 . 6.904 -1.291 3.415 13 . c25236_2muz PFF H H H 1HN . H . . N 0 . . . 1 no no . . . . 45.440 . 27.989 . 1.351 . -0.102 -1.155 -0.950 14 . c25236_2muz PFF H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 46.757 . 27.102 . 0.794 . -0.715 -0.741 0.634 15 . c25236_2muz PFF HA HA HA HA . H . . N 0 . . . 1 no no . . . . 46.800 . 29.187 . -0.149 . 1.965 -1.558 -0.089 16 . c25236_2muz PFF HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.945 . -0.015 . 0.091 . 2.188 -4.848 0.901 17 . c25236_2muz PFF HB2 HB2 HB2 1HBC . H . . N 0 . . . 1 no no . . . . 46.472 . 29.987 . 2.731 . 1.215 0.087 1.879 18 . c25236_2muz PFF HB3 HB3 HB3 2HBC . H . . N 0 . . . 1 no no . . . . 47.423 . 31.063 . 1.523 . 0.859 -1.368 2.775 19 . c25236_2muz PFF HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 44.322 . 30.622 . 3.066 . 2.677 -2.871 3.497 20 . c25236_2muz PFF HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 46.129 . 31.575 . -0.632 . 3.481 0.736 1.283 21 . c25236_2muz PFF HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 42.171 . 30.356 . 1.938 . 5.063 -3.006 4.134 22 . c25236_2muz PFF HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 43.963 . 31.415 . -1.748 . 5.865 0.592 1.925 23 . c25236_2muz PFF stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . c25236_2muz PFF 2 . SING N H no N 2 . c25236_2muz PFF 3 . SING N H2 no N 3 . c25236_2muz PFF 4 . SING CA C no N 4 . c25236_2muz PFF 5 . SING CA CB no N 5 . c25236_2muz PFF 6 . SING CA HA no N 6 . c25236_2muz PFF 7 . DOUB C O no N 7 . c25236_2muz PFF 8 . SING C OXT no N 8 . c25236_2muz PFF 9 . SING OXT HXT no N 9 . c25236_2muz PFF 10 . SING CB CG no N 10 . c25236_2muz PFF 11 . SING CB HB2 no N 11 . c25236_2muz PFF 12 . SING CB HB3 no N 12 . c25236_2muz PFF 13 . DOUB CG CD1 yes N 13 . c25236_2muz PFF 14 . SING CG CD2 yes N 14 . c25236_2muz PFF 15 . SING CD1 CE1 yes N 15 . c25236_2muz PFF 16 . SING CD1 HD1 no N 16 . c25236_2muz PFF 17 . DOUB CD2 CE2 yes N 17 . c25236_2muz PFF 18 . SING CD2 HD2 no N 18 . c25236_2muz PFF 19 . DOUB CE1 CZ yes N 19 . c25236_2muz PFF 20 . SING CE1 HE1 no N 20 . c25236_2muz PFF 21 . SING CE2 CZ yes N 21 . c25236_2muz PFF 22 . SING CE2 HE2 no N 22 . c25236_2muz PFF 23 . SING CZ F no N 23 . c25236_2muz PFF stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID c25236_2muz _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 c25236_2muz NH2 N SMILES ACDLabs 10.04 c25236_2muz NH2 [NH2] SMILES CACTVS 3.341 c25236_2muz NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 c25236_2muz NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 c25236_2muz NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c25236_2muz NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b c25236_2muz 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 c25236_2muz NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 c25236_2muz 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 . c25236_2muz NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . c25236_2muz NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . c25236_2muz 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 . c25236_2muz NH2 2 . SING N HN2 no N 2 . c25236_2muz NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID c25236_2muz _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 'F19 on Phe 14' . . 1 $entity_1 . . 1.5 . . mg . . . . c25236_2muz 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 c25236_2muz _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 temperature 220 . K c25236_2muz 1 pH 7 . pH c25236_2muz 1 pressure 1 . atm c25236_2muz 1 'ionic strength' 0.02 . M c25236_2muz 1 stop_ save_ ############################ # Computer software used # ############################ save_pymol _Software.Sf_category software _Software.Sf_framecode pymol _Software.Entry_ID c25236_2muz _Software.ID 1 _Software.Name pymol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Warren DeLano' . . c25236_2muz 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID modeling c25236_2muz 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID c25236_2muz _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DSX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 c25236_2muz _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DSX . 400 . . . c25236_2muz 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 c25236_2muz _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 '19F CODEX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . c25236_2muz 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID c25236_2muz _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'F19 assignment for residue 14 (PFF)' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID F 19 Teflon Fluorine . . . . ppm -122 external direct 0.940867 . . . . . . . . . c25236_2muz 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . c25236_2muz 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID c25236_2muz _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '19F CODEX' . . . c25236_2muz 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 14 14 PFF F F 19 -115.50 0.000 . 1 . . . B 14 PFF F . c25236_2muz 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 c25236_2muz _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 1 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 c25236_2muz _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 . . . c25236_2muz 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 . . . . c25236_2muz 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 TYR C C -11.984 -0.708 10.579 . . . 1.0 . . . . . . . . . . . . A . 1 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 2 . 1 1 1 TYR CA C -13.016 -1.044 11.608 . . . 1.0 . . . . . . . . . . . . A . 1 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 3 . 1 1 1 TYR N N -12.456 -2.079 12.450 . . . 1.0 . . . . . . . . . . . . A . 1 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 4 . 1 1 1 TYR O O -12.298 -0.357 9.455 . . . 1.0 . . . . . . . . . . . . A . 1 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 5 . 1 1 2 TYR C C -9.522 -1.455 8.857 . . . 1.0 . . . . . . . . . . . . A . 2 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 6 . 1 1 2 TYR CA C -9.779 -0.458 9.902 . . . 1.0 . . . . . . . . . . . . A . 2 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 7 . 1 1 2 TYR N N -10.726 -0.904 10.867 . . . 1.0 . . . . . . . . . . . . A . 2 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 8 . 1 1 2 TYR O O -9.694 -1.176 7.677 . . . 1.0 . . . . . . . . . . . . A . 2 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 9 . 1 1 3 LYS C C -9.458 -3.664 7.104 . . . 1.0 . . . . . . . . . . . . A . 3 LYS C . . . . . . . . . c25236_2muz 1 . 1 . 10 . 1 1 3 LYS CA C -8.664 -3.633 8.358 . . . 1.0 . . . . . . . . . . . . A . 3 LYS CA . . . . . . . . . c25236_2muz 1 . 1 . 11 . 1 1 3 LYS N N -9.140 -2.637 9.275 . . . 1.0 . . . . . . . . . . . . A . 3 LYS N . . . . . . . . . c25236_2muz 1 . 1 . 12 . 1 1 3 LYS O O -8.920 -3.687 6.033 . . . 1.0 . . . . . . . . . . . . A . 3 LYS O . . . . . . . . . c25236_2muz 1 . 1 . 13 . 1 1 4 GLU C C -11.404 -2.334 5.297 . . . 1.0 . . . . . . . . . . . . A . 4 GLU C . . . . . . . . . c25236_2muz 1 . 1 . 14 . 1 1 4 GLU CA C -11.625 -3.499 6.156 . . . 1.0 . . . . . . . . . . . . A . 4 GLU CA . . . . . . . . . c25236_2muz 1 . 1 . 15 . 1 1 4 GLU N N -10.736 -3.455 7.261 . . . 1.0 . . . . . . . . . . . . A . 4 GLU N . . . . . . . . . c25236_2muz 1 . 1 . 16 . 1 1 4 GLU O O -11.451 -2.443 4.092 . . . 1.0 . . . . . . . . . . . . A . 4 GLU O . . . . . . . . . c25236_2muz 1 . 1 . 17 . 1 1 5 ILE C C -9.768 -0.233 4.314 . . . 1.0 . . . . . . . . . . . . A . 5 ILE C . . . . . . . . . c25236_2muz 1 . 1 . 18 . 1 1 5 ILE CA C -10.990 0.002 5.151 . . . 1.0 . . . . . . . . . . . . A . 5 ILE CA . . . . . . . . . c25236_2muz 1 . 1 . 19 . 1 1 5 ILE N N -11.196 -1.204 5.907 . . . 1.0 . . . . . . . . . . . . A . 5 ILE N . . . . . . . . . c25236_2muz 1 . 1 . 20 . 1 1 5 ILE O O -9.791 -0.037 3.113 . . . 1.0 . . . . . . . . . . . . A . 5 ILE O . . . . . . . . . c25236_2muz 1 . 1 . 21 . 1 1 6 ALA C C -7.618 -1.733 3.073 . . . 1.0 . . . . . . . . . . . . A . 6 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 22 . 1 1 6 ALA CA C -7.435 -0.890 4.305 . . . 1.0 . . . . . . . . . . . . A . 6 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 23 . 1 1 6 ALA N N -8.710 -0.690 4.960 . . . 1.0 . . . . . . . . . . . . A . 6 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 24 . 1 1 6 ALA O O -7.247 -1.350 1.968 . . . 1.0 . . . . . . . . . . . . A . 6 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 25 . 1 1 7 HIS C C -9.216 -3.146 1.051 . . . 1.0 . . . . . . . . . . . . A . 7 HIS C . . . . . . . . . c25236_2muz 1 . 1 . 26 . 1 1 7 HIS CA C -8.471 -3.799 2.180 . . . 0.5 . . . . . . . . . . . . A . 7 HIS CA . . . . . . . . . c25236_2muz 1 . 1 . 27 . 1 1 7 HIS N N -8.227 -2.885 3.274 . . . 1.0 . . . . . . . . . . . . A . 7 HIS N . . . . . . . . . c25236_2muz 1 . 1 . 28 . 1 1 7 HIS O O -8.721 -3.071 -0.070 . . . 1.0 . . . . . . . . . . . . A . 7 HIS O . . . . . . . . . c25236_2muz 1 . 1 . 29 . 1 1 8 ALA C C -10.434 -1.032 -0.426 . . . 1.0 . . . . . . . . . . . . A . 8 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 30 . 1 1 8 ALA CA C -11.230 -2.043 0.370 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 31 . 1 1 8 ALA N N -10.403 -2.670 1.361 . . . 1.0 . . . . . . . . . . . . A . 8 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 32 . 1 1 8 ALA O O -10.581 -0.935 -1.631 . . . 1.0 . . . . . . . . . . . . A . 8 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 33 . 1 1 9 LEU C C -7.839 0.053 -1.380 . . . 1.0 . . . . . . . . . . . . A . 9 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 34 . 1 1 9 LEU CA C -8.767 0.708 -0.411 . . . 1.0 . . . . . . . . . . . . A . 9 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 35 . 1 1 9 LEU N N -9.556 -0.310 0.246 . . . 1.0 . . . . . . . . . . . . A . 9 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 36 . 1 1 9 LEU O O -7.716 0.491 -2.504 . . . 1.0 . . . . . . . . . . . . A . 9 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 37 . 1 1 10 PHE C C -6.960 -2.061 -3.057 . . . 1.0 . . . . . . . . . . . . A . 10 PHE C . . . . . . . . . c25236_2muz 1 . 1 . 38 . 1 1 10 PHE CA C -6.246 -1.704 -1.779 . . . 1.0 . . . . . . . . . . . . A . 10 PHE CA . . . . . . . . . c25236_2muz 1 . 1 . 39 . 1 1 10 PHE N N -7.180 -1.003 -0.929 . . . 1.0 . . . . . . . . . . . . A . 10 PHE N . . . . . . . . . c25236_2muz 1 . 1 . 40 . 1 1 10 PHE O O -6.571 -1.627 -4.139 . . . 1.0 . . . . . . . . . . . . A . 10 PHE O . . . . . . . . . c25236_2muz 1 . 1 . 41 . 1 1 11 SER C C -9.191 -2.157 -4.960 . . . 1.0 . . . . . . . . . . . . A . 11 SER C . . . . . . . . . c25236_2muz 1 . 1 . 42 . 1 1 11 SER CA C -8.806 -3.294 -4.050 . . . 1.0 . . . . . . . . . . . . A . 11 SER CA . . . . . . . . . c25236_2muz 1 . 1 . 43 . 1 1 11 SER N N -8.039 -2.817 -2.912 . . . 1.0 . . . . . . . . . . . . A . 11 SER N . . . . . . . . . c25236_2muz 1 . 1 . 44 . 1 1 11 SER O O -9.130 -2.259 -6.188 . . . 1.0 . . . . . . . . . . . . A . 11 SER O . . . . . . . . . c25236_2muz 1 . 1 . 45 . 1 1 12 ALA C C -8.879 0.612 -5.920 . . . 1.0 . . . . . . . . . . . . A . 12 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 46 . 1 1 12 ALA CA C -10.005 0.112 -5.061 . . . 1.0 . . . . . . . . . . . . A . 12 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 47 . 1 1 12 ALA N N -9.571 -1.056 -4.339 . . . 1.0 . . . . . . . . . . . . A . 12 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 48 . 1 1 12 ALA O O -9.079 1.012 -7.062 . . . 1.0 . . . . . . . . . . . . A . 12 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 49 . 1 1 13 LEU C C -6.202 0.197 -7.226 . . . 1.0 . . . . . . . . . . . . A . 13 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 50 . 1 1 13 LEU CA C -6.532 1.080 -6.059 . . . 1.0 . . . . . . . . . . . . A . 13 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 51 . 1 1 13 LEU N N -7.683 0.572 -5.367 . . . 1.0 . . . . . . . . . . . . A . 13 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 52 . 1 1 13 LEU O O -5.995 0.680 -8.329 . . . 1.0 . . . . . . . . . . . . A . 13 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 53 . 1 1 14 . C C -6.859 -1.759 -9.205 . . . 1.0 . . . . . . . . . . . . A . 14 PFF C . . . . . . . . . c25236_2muz 1 . 1 . 54 . 1 1 14 . CA C -5.911 -2.028 -8.070 . . . 1.0 . . . . . . . . . . . . A . 14 PFF CA . . . . . . . . . c25236_2muz 1 . 1 . 55 . 1 1 14 . CB C -6.064 -3.458 -7.598 . . . 1.0 . . . . . . . . . . . . A . 14 PFF CB . . . . . . . . . c25236_2muz 1 . 1 . 56 . 1 1 14 . CD1 C -4.811 -4.875 -9.199 . . . 1.0 . . . . . . . . . . . . A . 14 PFF CD1 . . . . . . . . . c25236_2muz 1 . 1 . 57 . 1 1 14 . CD2 C -7.168 -4.965 -9.235 . . . 1.0 . . . . . . . . . . . . A . 14 PFF CD2 . . . . . . . . . c25236_2muz 1 . 1 . 58 . 1 1 14 . CE1 C -4.762 -5.783 -10.215 . . . 1.0 . . . . . . . . . . . . A . 14 PFF CE1 . . . . . . . . . c25236_2muz 1 . 1 . 59 . 1 1 14 . CE2 C -7.116 -5.871 -10.253 . . . 1.0 . . . . . . . . . . . . A . 14 PFF CE2 . . . . . . . . . c25236_2muz 1 . 1 . 60 . 1 1 14 . CG C -6.014 -4.458 -8.693 . . . 1.0 . . . . . . . . . . . . A . 14 PFF CG . . . . . . . . . c25236_2muz 1 . 1 . 61 . 1 1 14 . CZ C -5.915 -6.279 -10.737 . . . 1.0 . . . . . . . . . . . . A . 14 PFF CZ . . . . . . . . . c25236_2muz 1 . 1 . 62 . 1 1 14 . F F -5.874 -7.008 -11.548 . . . 1.0 . . . . . . . . . . . . A . 14 PFF F . . . . . . . . . c25236_2muz 1 . 1 . 63 . 1 1 14 . N N -6.171 -1.103 -6.988 . . . 1.0 . . . . . . . . . . . . A . 14 PFF N . . . . . . . . . c25236_2muz 1 . 1 . 64 . 1 1 14 . O O -6.458 -1.697 -10.363 . . . 1.0 . . . . . . . . . . . . A . 14 PFF O . . . . . . . . . c25236_2muz 1 . 1 . 65 . 1 1 15 ALA C C -8.910 -0.021 -10.650 . . . 1.0 . . . . . . . . . . . . A . 15 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 66 . 1 1 15 ALA CA C -9.119 -1.321 -9.894 . . . 1.0 . . . . . . . . . . . . A . 15 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 67 . 1 1 15 ALA N N -8.119 -1.549 -8.867 . . . 1.0 . . . . . . . . . . . . A . 15 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 68 . 1 1 15 ALA O O -9.036 0.026 -11.870 . . . 1.0 . . . . . . . . . . . . A . 15 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 69 . 1 1 16 LEU C C -7.251 2.278 -11.514 . . . 1.0 . . . . . . . . . . . . A . 16 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 70 . 1 1 16 LEU CA C -8.417 2.330 -10.561 . . . 1.0 . . . . . . . . . . . . A . 16 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 71 . 1 1 16 LEU N N -8.594 1.040 -9.925 . . . 1.0 . . . . . . . . . . . . A . 16 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 72 . 1 1 16 LEU O O -7.336 2.739 -12.641 . . . 1.0 . . . . . . . . . . . . A . 16 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 73 . 1 1 17 SER C C -5.259 0.757 -13.083 . . . 1.0 . . . . . . . . . . . . A . 17 SER C . . . . . . . . . c25236_2muz 1 . 1 . 74 . 1 1 17 SER CA C -4.957 1.536 -11.831 . . . 1.0 . . . . . . . . . . . . A . 17 SER CA . . . . . . . . . c25236_2muz 1 . 1 . 75 . 1 1 17 SER N N -6.161 1.698 -11.043 . . . 1.0 . . . . . . . . . . . . A . 17 SER N . . . . . . . . . c25236_2muz 1 . 1 . 76 . 1 1 17 SER O O -4.879 1.148 -14.184 . . . 1.0 . . . . . . . . . . . . A . 17 SER O . . . . . . . . . c25236_2muz 1 . 1 . 77 . 1 1 18 GLU C C -7.137 -0.362 -15.035 . . . 1.0 . . . . . . . . . . . . A . 18 GLU C . . . . . . . . . c25236_2muz 1 . 1 . 78 . 1 1 18 GLU CA C -6.368 -1.174 -14.013 . . . 1.0 . . . . . . . . . . . . A . 18 GLU CA . . . . . . . . . c25236_2muz 1 . 1 . 79 . 1 1 18 GLU N N -5.946 -0.355 -12.901 . . . 1.0 . . . . . . . . . . . . A . 18 GLU N . . . . . . . . . c25236_2muz 1 . 1 . 80 . 1 1 18 GLU O O -6.960 -0.523 -16.242 . . . 1.0 . . . . . . . . . . . . A . 18 GLU O . . . . . . . . . c25236_2muz 1 . 1 . 81 . 1 1 19 LEU C C -7.832 2.246 -16.252 . . . 1.0 . . . . . . . . . . . . A . 19 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 82 . 1 1 19 LEU CA C -8.758 1.349 -15.471 . . . 1.0 . . . . . . . . . . . . A . 19 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 83 . 1 1 19 LEU N N -8.000 0.520 -14.558 . . . 1.0 . . . . . . . . . . . . A . 19 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 84 . 1 1 19 LEU O O -7.823 2.243 -17.480 . . . 1.0 . . . . . . . . . . . . A . 19 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 85 . 1 1 20 TYR C C -5.355 3.343 -17.198 . . . 1.0 . . . . . . . . . . . . A . 20 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 86 . 1 1 20 TYR CA C -6.134 3.971 -16.081 . . . 1.0 . . . . . . . . . . . . A . 20 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 87 . 1 1 20 TYR N N -7.067 3.029 -15.511 . . . 1.0 . . . . . . . . . . . . A . 20 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 88 . 1 1 20 TYR O O -5.335 3.853 -18.317 . . . 1.0 . . . . . . . . . . . . A . 20 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 89 . 1 1 21 ILE C C -4.836 1.170 -19.096 . . . 1.0 . . . . . . . . . . . . A . 21 ILE C . . . . . . . . . c25236_2muz 1 . 1 . 90 . 1 1 21 ILE CA C -3.942 1.564 -17.935 . . . 1.0 . . . . . . . . . . . . A . 21 ILE CA . . . . . . . . . c25236_2muz 1 . 1 . 91 . 1 1 21 ILE N N -4.724 2.216 -16.904 . . . 1.0 . . . . . . . . . . . . A . 21 ILE N . . . . . . . . . c25236_2muz 1 . 1 . 92 . 1 1 21 ILE O O -4.494 1.415 -20.252 . . . 1.0 . . . . . . . . . . . . A . 21 ILE O . . . . . . . . . c25236_2muz 1 . 1 . 93 . 1 1 22 ALA C C -7.223 1.265 -20.790 . . . 1.0 . . . . . . . . . . . . A . 22 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 94 . 1 1 22 ALA CA C -6.901 0.141 -19.822 . . . 1.0 . . . . . . . . . . . . A . 22 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 95 . 1 1 22 ALA N N -5.996 0.602 -18.786 . . . 1.0 . . . . . . . . . . . . A . 22 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 96 . 1 1 22 ALA O O -7.503 1.023 -21.958 . . . 1.0 . . . . . . . . . . . . A . 22 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 97 . 1 1 23 VAL C C -5.974 3.828 -21.951 . . . 1.0 . . . . . . . . . . . . A . 23 VAL C . . . . . . . . . c25236_2muz 1 . 1 . 98 . 1 1 23 VAL CA C -7.278 3.628 -21.214 . . . 1.0 . . . . . . . . . . . . A . 23 VAL CA . . . . . . . . . c25236_2muz 1 . 1 . 99 . 1 1 23 VAL N N -7.157 2.499 -20.312 . . . 1.0 . . . . . . . . . . . . A . 23 VAL N . . . . . . . . . c25236_2muz 1 . 1 . 100 . 1 1 23 VAL O O -5.941 3.856 -23.171 . . . 1.0 . . . . . . . . . . . . A . 23 VAL O . . . . . . . . . c25236_2muz 1 . 1 . 101 . 1 1 24 ARG C C -3.050 3.413 -22.742 . . . 1.0 . . . . . . . . . . . . A . 24 ARG C . . . . . . . . . c25236_2muz 1 . 1 . 102 . 1 1 24 ARG CA C -3.649 4.424 -21.796 . . . 1.0 . . . . . . . . . . . . A . 24 ARG CA . . . . . . . . . c25236_2muz 1 . 1 . 103 . 1 1 24 ARG N N -4.895 3.975 -21.202 . . . 1.0 . . . . . . . . . . . . A . 24 ARG N . . . . . . . . . c25236_2muz 1 . 1 . 104 . 1 1 24 ARG O O -2.559 3.762 -23.806 . . . 1.0 . . . . . . . . . . . . A . 24 ARG O . . . . . . . . . c25236_2muz 1 . 1 . 105 . 1 1 25 TYR C C -3.402 -0.029 -23.379 . . . 1.0 . . . . . . . . . . . . A . 25 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 106 . 1 1 25 TYR CA C -2.438 1.111 -23.116 . . . 1.0 . . . . . . . . . . . . A . 25 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 107 . 1 1 25 TYR N N -3.089 2.152 -22.347 . . . 1.0 . . . . . . . . . . . . A . 25 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 108 . 1 1 25 TYR O O -3.041 -1.195 -23.269 . . . 1.0 . . . . . . . . . . . . A . 25 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 109 . 1 1 26 NH2 N N -4.633 0.317 -23.722 . . . 1.0 . . . . . . . . . . . . A . 26 NH2 N . . . . . . . . . c25236_2muz 1 . 1 . 110 . 2 1 1 TYR C C -11.076 -0.399 -24.848 . . . 1.0 . . . . . . . . . . . . B . 1 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 111 . 2 1 1 TYR CA C -9.760 -0.640 -25.594 . . . 1.0 . . . . . . . . . . . . B . 1 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 112 . 2 1 1 TYR N N -9.736 -1.990 -26.143 . . . 1.0 . . . . . . . . . . . . B . 1 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 113 . 2 1 1 TYR O O -11.085 0.171 -23.757 . . . 1.0 . . . . . . . . . . . . B . 1 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 114 . 2 1 2 TYR C C -14.188 -1.508 -24.042 . . . 1.0 . . . . . . . . . . . . B . 2 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 115 . 2 1 2 TYR CA C -13.531 -0.516 -25.006 . . . 1.0 . . . . . . . . . . . . B . 2 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 116 . 2 1 2 TYR N N -12.173 -0.876 -25.429 . . . 1.0 . . . . . . . . . . . . B . 2 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 117 . 2 1 2 TYR O O -14.617 -1.129 -22.946 . . . 1.0 . . . . . . . . . . . . B . 2 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 118 . 2 1 3 LYS C C -13.977 -3.806 -22.337 . . . 1.0 . . . . . . . . . . . . B . 3 LYS C . . . . . . . . . c25236_2muz 1 . 1 . 119 . 2 1 3 LYS CA C -14.774 -3.848 -23.628 . . . 1.0 . . . . . . . . . . . . B . 3 LYS CA . . . . . . . . . c25236_2muz 1 . 1 . 120 . 2 1 3 LYS N N -14.303 -2.762 -24.478 . . . 1.0 . . . . . . . . . . . . B . 3 LYS N . . . . . . . . . c25236_2muz 1 . 1 . 121 . 2 1 3 LYS O O -14.536 -3.876 -21.234 . . . 1.0 . . . . . . . . . . . . B . 3 LYS O . . . . . . . . . c25236_2muz 1 . 1 . 122 . 2 1 4 GLU C C -12.253 -2.381 -20.482 . . . 1.0 . . . . . . . . . . . . B . 4 GLU C . . . . . . . . . c25236_2muz 1 . 1 . 123 . 2 1 4 GLU CA C -11.765 -3.495 -21.381 . . . 1.0 . . . . . . . . . . . . B . 4 GLU CA . . . . . . . . . c25236_2muz 1 . 1 . 124 . 2 1 4 GLU N N -12.662 -3.664 -22.496 . . . 1.0 . . . . . . . . . . . . B . 4 GLU N . . . . . . . . . c25236_2muz 1 . 1 . 125 . 2 1 4 GLU O O -12.592 -2.636 -19.334 . . . 1.0 . . . . . . . . . . . . B . 4 GLU O . . . . . . . . . c25236_2muz 1 . 1 . 126 . 2 1 5 ILE C C -13.982 -0.123 -19.436 . . . 1.0 . . . . . . . . . . . . B . 5 ILE C . . . . . . . . . c25236_2muz 1 . 1 . 127 . 2 1 5 ILE CA C -12.617 -0.001 -20.100 . . . 1.0 . . . . . . . . . . . . B . 5 ILE CA . . . . . . . . . c25236_2muz 1 . 1 . 128 . 2 1 5 ILE N N -12.293 -1.139 -20.975 . . . 1.0 . . . . . . . . . . . . B . 5 ILE N . . . . . . . . . c25236_2muz 1 . 1 . 129 . 2 1 5 ILE O O -14.228 0.485 -18.399 . . . 1.0 . . . . . . . . . . . . B . 5 ILE O . . . . . . . . . c25236_2muz 1 . 1 . 130 . 2 1 6 ALA C C -15.905 -2.133 -18.206 . . . 1.0 . . . . . . . . . . . . B . 6 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 131 . 2 1 6 ALA CA C -16.139 -1.231 -19.417 . . . 1.0 . . . . . . . . . . . . B . 6 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 132 . 2 1 6 ALA N N -14.865 -0.907 -20.043 . . . 1.0 . . . . . . . . . . . . B . 6 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 133 . 2 1 6 ALA O O -16.407 -1.862 -17.105 . . . 1.0 . . . . . . . . . . . . B . 6 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 134 . 2 1 7 HIS C C -14.139 -3.379 -16.173 . . . 1.0 . . . . . . . . . . . . B . 7 HIS C . . . . . . . . . c25236_2muz 1 . 1 . 135 . 2 1 7 HIS CA C -14.783 -4.128 -17.342 . . . 1.0 . . . . . . . . . . . . B . 7 HIS CA . . . . . . . . . c25236_2muz 1 . 1 . 136 . 2 1 7 HIS N N -15.136 -3.204 -18.418 . . . 1.0 . . . . . . . . . . . . B . 7 HIS N . . . . . . . . . c25236_2muz 1 . 1 . 137 . 2 1 7 HIS O O -14.552 -3.526 -15.021 . . . 1.0 . . . . . . . . . . . . B . 7 HIS O . . . . . . . . . c25236_2muz 1 . 1 . 138 . 2 1 8 ALA C C -13.276 -0.761 -14.783 . . . 1.0 . . . . . . . . . . . . B . 8 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 139 . 2 1 8 ALA CA C -12.400 -1.815 -15.468 . . . 1.0 . . . . . . . . . . . . B . 8 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 140 . 2 1 8 ALA N N -13.126 -2.575 -16.482 . . . 1.0 . . . . . . . . . . . . B . 8 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 141 . 2 1 8 ALA O O -13.146 -0.527 -13.578 . . . 1.0 . . . . . . . . . . . . B . 8 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 142 . 2 1 9 LEU C C -15.965 0.177 -13.950 . . . 1.0 . . . . . . . . . . . . B . 9 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 143 . 2 1 9 LEU CA C -15.119 0.837 -15.031 . . . 1.0 . . . . . . . . . . . . B . 9 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 144 . 2 1 9 LEU N N -14.146 -0.121 -15.560 . . . 1.0 . . . . . . . . . . . . B . 9 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 145 . 2 1 9 LEU O O -16.039 0.664 -12.818 . . . 1.0 . . . . . . . . . . . . B . 9 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 146 . 2 1 10 PHE C C -16.493 -2.059 -12.139 . . . 1.0 . . . . . . . . . . . . B . 10 PHE C . . . . . . . . . c25236_2muz 1 . 1 . 147 . 2 1 10 PHE CA C -17.341 -1.764 -13.378 . . . 1.0 . . . . . . . . . . . . B . 10 PHE CA . . . . . . . . . c25236_2muz 1 . 1 . 148 . 2 1 10 PHE N N -16.601 -0.932 -14.321 . . . 1.0 . . . . . . . . . . . . B . 10 PHE N . . . . . . . . . c25236_2muz 1 . 1 . 149 . 2 1 10 PHE O O -16.903 -1.741 -11.018 . . . 1.0 . . . . . . . . . . . . B . 10 PHE O . . . . . . . . . c25236_2muz 1 . 1 . 150 . 2 1 11 SER C C -14.215 -1.907 -10.253 . . . 1.0 . . . . . . . . . . . . B . 11 SER C . . . . . . . . . c25236_2muz 1 . 1 . 151 . 2 1 11 SER CA C -14.424 -3.038 -11.258 . . . 1.0 . . . . . . . . . . . . B . 11 SER CA . . . . . . . . . c25236_2muz 1 . 1 . 152 . 2 1 11 SER N N -15.321 -2.655 -12.348 . . . 1.0 . . . . . . . . . . . . B . 11 SER N . . . . . . . . . c25236_2muz 1 . 1 . 153 . 2 1 11 SER O O -14.440 -2.077 -9.050 . . . 1.0 . . . . . . . . . . . . B . 11 SER O . . . . . . . . . c25236_2muz 1 . 1 . 154 . 2 1 12 ALA C C -14.832 0.895 -9.223 . . . 1.0 . . . . . . . . . . . . B . 12 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 155 . 2 1 12 ALA CA C -13.565 0.427 -9.933 . . . 1.0 . . . . . . . . . . . . B . 12 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 156 . 2 1 12 ALA N N -13.800 -0.750 -10.761 . . . 1.0 . . . . . . . . . . . . B . 12 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 157 . 2 1 12 ALA O O -14.773 1.368 -8.090 . . . 1.0 . . . . . . . . . . . . B . 12 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 158 . 2 1 13 LEU C C -17.596 0.298 -8.086 . . . 1.0 . . . . . . . . . . . . B . 13 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 159 . 2 1 13 LEU CA C -17.248 1.168 -9.300 . . . 1.0 . . . . . . . . . . . . B . 13 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 160 . 2 1 13 LEU N N -15.973 0.777 -9.895 . . . 1.0 . . . . . . . . . . . . B . 13 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 161 . 2 1 13 LEU O O -17.831 0.818 -6.990 . . . 1.0 . . . . . . . . . . . . B . 13 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 162 . 2 1 14 . C C -16.908 -1.782 -6.054 . . . 1.0 . . . . . . . . . . . . B . 14 PFF C . . . . . . . . . c25236_2muz 1 . 1 . 163 . 2 1 14 . CA C -17.909 -1.948 -7.196 . . . 1.0 . . . . . . . . . . . . B . 14 PFF CA . . . . . . . . . c25236_2muz 1 . 1 . 164 . 2 1 14 . CB C -17.922 -3.395 -7.692 . . . 1.0 . . . . . . . . . . . . B . 14 PFF CB . . . . . . . . . c25236_2muz 1 . 1 . 165 . 2 1 14 . CD1 C -19.250 -4.731 -6.016 . . . 1.0 . . . . . . . . . . . . B . 14 PFF CD1 . . . . . . . . . c25236_2muz 1 . 1 . 166 . 2 1 14 . CD2 C -16.888 -5.084 -6.133 . . . 1.0 . . . . . . . . . . . . B . 14 PFF CD2 . . . . . . . . . c25236_2muz 1 . 1 . 167 . 2 1 14 . CE1 C -19.348 -5.678 -5.002 . . . 1.0 . . . . . . . . . . . . B . 14 PFF CE1 . . . . . . . . . c25236_2muz 1 . 1 . 168 . 2 1 14 . CE2 C -16.975 -6.033 -5.122 . . . 1.0 . . . . . . . . . . . . B . 14 PFF CE2 . . . . . . . . . c25236_2muz 1 . 1 . 169 . 2 1 14 . CG C -18.022 -4.421 -6.587 . . . 1.0 . . . . . . . . . . . . B . 14 PFF CG . . . . . . . . . c25236_2muz 1 . 1 . 170 . 2 1 14 . CZ C -18.207 -6.329 -4.556 . . . 1.0 . . . . . . . . . . . . B . 14 PFF CZ . . . . . . . . . c25236_2muz 1 . 1 . 171 . 2 1 14 . F F -18.279 -7.073 -3.762 . . . 1.0 . . . . . . . . . . . . B . 14 PFF F . . . . . . . . . c25236_2muz 1 . 1 . 172 . 2 1 14 . N N -17.613 -1.019 -8.282 . . . 1.0 . . . . . . . . . . . . B . 14 PFF N . . . . . . . . . c25236_2muz 1 . 1 . 173 . 2 1 14 . O O -17.296 -1.692 -4.891 . . . 1.0 . . . . . . . . . . . . B . 14 PFF O . . . . . . . . . c25236_2muz 1 . 1 . 174 . 2 1 15 ALA C C -14.692 -0.295 -4.559 . . . 1.0 . . . . . . . . . . . . B . 15 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 175 . 2 1 15 ALA CA C -14.577 -1.585 -5.378 . . . 1.0 . . . . . . . . . . . . B . 15 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 176 . 2 1 15 ALA N N -15.623 -1.723 -6.393 . . . 1.0 . . . . . . . . . . . . B . 15 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 177 . 2 1 15 ALA O O -14.654 -0.330 -3.326 . . . 1.0 . . . . . . . . . . . . B . 15 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 178 . 2 1 16 LEU C C -16.222 2.158 -3.712 . . . 1.0 . . . . . . . . . . . . B . 16 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 179 . 2 1 16 LEU CA C -14.976 2.132 -4.593 . . . 1.0 . . . . . . . . . . . . B . 16 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 180 . 2 1 16 LEU N N -14.810 0.837 -5.249 . . . 1.0 . . . . . . . . . . . . B . 16 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 181 . 2 1 16 LEU O O -16.197 2.709 -2.612 . . . 1.0 . . . . . . . . . . . . B . 16 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 182 . 2 1 17 SER C C -18.256 0.643 -2.114 . . . 1.0 . . . . . . . . . . . . B . 17 SER C . . . . . . . . . c25236_2muz 1 . 1 . 183 . 2 1 17 SER CA C -18.519 1.460 -3.382 . . . 1.0 . . . . . . . . . . . . B . 17 SER CA . . . . . . . . . c25236_2muz 1 . 1 . 184 . 2 1 17 SER N N -17.312 1.563 -4.194 . . . 1.0 . . . . . . . . . . . . B . 17 SER N . . . . . . . . . c25236_2muz 1 . 1 . 185 . 2 1 17 SER O O -18.645 1.051 -1.021 . . . 1.0 . . . . . . . . . . . . B . 17 SER O . . . . . . . . . c25236_2muz 1 . 1 . 186 . 2 1 18 GLU C C -16.376 -0.555 -0.103 . . . 1.0 . . . . . . . . . . . . B . 18 GLU C . . . . . . . . . c25236_2muz 1 . 1 . 187 . 2 1 18 GLU CA C -17.201 -1.334 -1.126 . . . 1.0 . . . . . . . . . . . . B . 18 GLU CA . . . . . . . . . c25236_2muz 1 . 1 . 188 . 2 1 18 GLU N N -17.579 -0.495 -2.266 . . . 1.0 . . . . . . . . . . . . B . 18 GLU N . . . . . . . . . c25236_2muz 1 . 1 . 189 . 2 1 18 GLU O O -16.590 -0.681 1.104 . . . 1.0 . . . . . . . . . . . . B . 18 GLU O . . . . . . . . . c25236_2muz 1 . 1 . 190 . 2 1 19 LEU C C -15.462 2.113 1.033 . . . 1.0 . . . . . . . . . . . . B . 19 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 191 . 2 1 19 LEU CA C -14.618 1.102 0.265 . . . 1.0 . . . . . . . . . . . . B . 19 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 192 . 2 1 19 LEU N N -15.437 0.250 -0.598 . . . 1.0 . . . . . . . . . . . . B . 19 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 193 . 2 1 19 LEU O O -15.391 2.180 2.256 . . . 1.0 . . . . . . . . . . . . B . 19 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 194 . 2 1 20 TYR C C -18.010 3.211 2.016 . . . 1.0 . . . . . . . . . . . . B . 20 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 195 . 2 1 20 TYR CA C -17.191 3.848 0.890 . . . 1.0 . . . . . . . . . . . . B . 20 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 196 . 2 1 20 TYR N N -16.249 2.898 0.301 . . . 1.0 . . . . . . . . . . . . B . 20 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 197 . 2 1 20 TYR O O -17.995 3.677 3.163 . . . 1.0 . . . . . . . . . . . . B . 20 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 198 . 2 1 21 ILE C C -18.757 0.988 3.836 . . . 1.0 . . . . . . . . . . . . B . 21 ILE C . . . . . . . . . c25236_2muz 1 . 1 . 199 . 2 1 21 ILE CA C -19.553 1.392 2.592 . . . 1.0 . . . . . . . . . . . . B . 21 ILE CA . . . . . . . . . c25236_2muz 1 . 1 . 200 . 2 1 21 ILE N N -18.727 2.148 1.661 . . . 1.0 . . . . . . . . . . . . B . 21 ILE N . . . . . . . . . c25236_2muz 1 . 1 . 201 . 2 1 21 ILE O O -19.197 1.200 4.968 . . . 1.0 . . . . . . . . . . . . B . 21 ILE O . . . . . . . . . c25236_2muz 1 . 1 . 202 . 2 1 22 ALA C C -16.240 1.060 5.623 . . . 1.0 . . . . . . . . . . . . B . 22 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 203 . 2 1 22 ALA CA C -16.738 -0.063 4.712 . . . 1.0 . . . . . . . . . . . . B . 22 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 204 . 2 1 22 ALA N N -17.578 0.414 3.617 . . . 1.0 . . . . . . . . . . . . B . 22 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 205 . 2 1 22 ALA O O -15.981 0.838 6.808 . . . 1.0 . . . . . . . . . . . . B . 22 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 206 . 2 1 23 VAL C C -16.799 3.987 6.674 . . . 1.0 . . . . . . . . . . . . B . 23 VAL C . . . . . . . . . c25236_2muz 1 . 1 . 207 . 2 1 23 VAL CA C -15.658 3.419 5.828 . . . 1.0 . . . . . . . . . . . . B . 23 VAL CA . . . . . . . . . c25236_2muz 1 . 1 . 208 . 2 1 23 VAL N N -16.095 2.259 5.062 . . . 1.0 . . . . . . . . . . . . B . 23 VAL N . . . . . . . . . c25236_2muz 1 . 1 . 209 . 2 1 23 VAL O O -16.597 4.315 7.844 . . . 1.0 . . . . . . . . . . . . B . 23 VAL O . . . . . . . . . c25236_2muz 1 . 1 . 210 . 2 1 24 ARG C C -20.047 3.734 7.545 . . . 1.0 . . . . . . . . . . . . B . 24 ARG C . . . . . . . . . c25236_2muz 1 . 1 . 211 . 2 1 24 ARG CA C -19.117 4.710 6.808 . . . 1.0 . . . . . . . . . . . . B . 24 ARG CA . . . . . . . . . c25236_2muz 1 . 1 . 212 . 2 1 24 ARG N N -17.995 4.088 6.095 . . . 1.0 . . . . . . . . . . . . B . 24 ARG N . . . . . . . . . c25236_2muz 1 . 1 . 213 . 2 1 24 ARG O O -20.769 4.139 8.456 . . . 1.0 . . . . . . . . . . . . B . 24 ARG O . . . . . . . . . c25236_2muz 1 . 1 . 214 . 2 1 25 TYR C C -20.102 0.406 8.513 . . . 1.0 . . . . . . . . . . . . B . 25 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 215 . 2 1 25 TYR CA C -20.912 1.476 7.780 . . . 1.0 . . . . . . . . . . . . B . 25 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 216 . 2 1 25 TYR N N -20.046 2.466 7.146 . . . 1.0 . . . . . . . . . . . . B . 25 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 217 . 2 1 25 TYR O O -20.652 -0.597 8.981 . . . 1.0 . . . . . . . . . . . . B . 25 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 218 . 2 1 26 NH2 N N -18.795 0.631 8.608 . . . 1.0 . . . . . . . . . . . . B . 26 NH2 N . . . . . . . . . c25236_2muz 1 . 1 . 219 . 3 1 1 TYR C C -24.225 -11.116 6.133 . . . 1.0 . . . . . . . . . . . . C . 1 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 220 . 3 1 1 TYR CA C -24.168 -10.685 7.564 . . . 1.0 . . . . . . . . . . . . C . 1 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 221 . 3 1 1 TYR N N -25.125 -9.610 7.723 . . . 1.0 . . . . . . . . . . . . C . 1 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 222 . 3 1 1 TYR O O -23.237 -11.533 5.555 . . . 1.0 . . . . . . . . . . . . C . 1 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 223 . 3 1 2 TYR C C -24.822 -10.551 3.148 . . . 1.0 . . . . . . . . . . . . C . 2 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 224 . 3 1 2 TYR CA C -25.376 -11.469 4.150 . . . 1.0 . . . . . . . . . . . . C . 2 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 225 . 3 1 2 TYR N N -25.335 -10.935 5.469 . . . 1.0 . . . . . . . . . . . . C . 2 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 226 . 3 1 2 TYR O O -23.897 -10.905 2.427 . . . 1.0 . . . . . . . . . . . . C . 2 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 227 . 3 1 3 LYS C C -23.611 -8.468 1.682 . . . 1.0 . . . . . . . . . . . . C . 3 LYS C . . . . . . . . . c25236_2muz 1 . 1 . 228 . 3 1 3 LYS CA C -25.048 -8.436 2.053 . . . 1.0 . . . . . . . . . . . . C . 3 LYS CA . . . . . . . . . c25236_2muz 1 . 1 . 229 . 3 1 3 LYS N N -25.355 -9.355 3.111 . . . 1.0 . . . . . . . . . . . . C . 3 LYS N . . . . . . . . . c25236_2muz 1 . 1 . 230 . 3 1 3 LYS O O -23.270 -8.531 0.536 . . . 1.0 . . . . . . . . . . . . C . 3 LYS O . . . . . . . . . c25236_2muz 1 . 1 . 231 . 3 1 4 GLU C C -20.992 -9.864 1.791 . . . 1.0 . . . . . . . . . . . . C . 4 GLU C . . . . . . . . . c25236_2muz 1 . 1 . 232 . 3 1 4 GLU CA C -21.388 -8.638 2.487 . . . 1.0 . . . . . . . . . . . . C . 4 GLU CA . . . . . . . . . c25236_2muz 1 . 1 . 233 . 3 1 4 GLU N N -22.793 -8.631 2.685 . . . 1.0 . . . . . . . . . . . . C . 4 GLU N . . . . . . . . . c25236_2muz 1 . 1 . 234 . 3 1 4 GLU O O -20.131 -9.835 0.940 . . . 1.0 . . . . . . . . . . . . C . 4 GLU O . . . . . . . . . c25236_2muz 1 . 1 . 235 . 3 1 5 ILE C C -21.568 -12.069 0.097 . . . 1.0 . . . . . . . . . . . . C . 5 ILE C . . . . . . . . . c25236_2muz 1 . 1 . 236 . 3 1 5 ILE CA C -21.257 -12.215 1.558 . . . 1.0 . . . . . . . . . . . . C . 5 ILE CA . . . . . . . . . c25236_2muz 1 . 1 . 237 . 3 1 5 ILE N N -21.591 -10.955 2.167 . . . 1.0 . . . . . . . . . . . . C . 5 ILE N . . . . . . . . . c25236_2muz 1 . 1 . 238 . 3 1 5 ILE O O -20.735 -12.344 -0.745 . . . 1.0 . . . . . . . . . . . . C . 5 ILE O . . . . . . . . . c25236_2muz 1 . 1 . 239 . 3 1 6 ALA C C -22.247 -10.713 -2.375 . . . 1.0 . . . . . . . . . . . . C . 6 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 240 . 3 1 6 ALA CA C -23.245 -11.476 -1.548 . . . 1.0 . . . . . . . . . . . . C . 6 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 241 . 3 1 6 ALA N N -22.769 -11.598 -0.187 . . . 1.0 . . . . . . . . . . . . C . 6 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 242 . 3 1 6 ALA O O -21.772 -11.179 -3.405 . . . 1.0 . . . . . . . . . . . . C . 6 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 243 . 3 1 7 HIS C C -19.661 -9.397 -2.845 . . . 1.0 . . . . . . . . . . . . C . 7 HIS C . . . . . . . . . c25236_2muz 1 . 1 . 244 . 3 1 7 HIS CA C -20.959 -8.689 -2.578 . . . 0.5 . . . . . . . . . . . . C . 7 HIS CA . . . . . . . . . c25236_2muz 1 . 1 . 245 . 3 1 7 HIS N N -21.910 -9.534 -1.889 . . . 1.0 . . . . . . . . . . . . C . 7 HIS N . . . . . . . . . c25236_2muz 1 . 1 . 246 . 3 1 7 HIS O O -19.257 -9.559 -3.993 . . . 1.0 . . . . . . . . . . . . C . 7 HIS O . . . . . . . . . c25236_2muz 1 . 1 . 247 . 3 1 8 ALA C C -17.819 -11.572 -2.944 . . . 1.0 . . . . . . . . . . . . C . 8 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 248 . 3 1 8 ALA CA C -17.757 -10.489 -1.888 . . . 1.0 . . . . . . . . . . . . C . 8 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 249 . 3 1 8 ALA N N -19.021 -9.819 -1.776 . . . 1.0 . . . . . . . . . . . . C . 8 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 250 . 3 1 8 ALA O O -16.890 -11.745 -3.712 . . . 1.0 . . . . . . . . . . . . C . 8 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 251 . 3 1 9 LEU C C -19.088 -12.786 -5.338 . . . 1.0 . . . . . . . . . . . . C . 9 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 252 . 3 1 9 LEU CA C -19.091 -13.350 -3.955 . . . 1.0 . . . . . . . . . . . . C . 9 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 253 . 3 1 9 LEU N N -18.938 -12.270 -3.007 . . . 1.0 . . . . . . . . . . . . C . 9 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 254 . 3 1 9 LEU O O -18.420 -13.302 -6.210 . . . 1.0 . . . . . . . . . . . . C . 9 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 255 . 3 1 10 PHE C C -18.525 -10.814 -7.299 . . . 1.0 . . . . . . . . . . . . C . 10 PHE C . . . . . . . . . c25236_2muz 1 . 1 . 256 . 3 1 10 PHE CA C -19.929 -11.103 -6.835 . . . 1.0 . . . . . . . . . . . . C . 10 PHE CA . . . . . . . . . c25236_2muz 1 . 1 . 257 . 3 1 10 PHE N N -19.848 -11.720 -5.532 . . . 1.0 . . . . . . . . . . . . C . 10 PHE N . . . . . . . . . c25236_2muz 1 . 1 . 258 . 3 1 10 PHE O O -18.080 -11.329 -8.323 . . . 1.0 . . . . . . . . . . . . C . 10 PHE O . . . . . . . . . c25236_2muz 1 . 1 . 259 . 3 1 11 SER C C -15.594 -10.787 -7.162 . . . 1.0 . . . . . . . . . . . . C . 11 SER C . . . . . . . . . c25236_2muz 1 . 1 . 260 . 3 1 11 SER CA C -16.467 -9.602 -6.840 . . . 1.0 . . . . . . . . . . . . C . 11 SER CA . . . . . . . . . c25236_2muz 1 . 1 . 261 . 3 1 11 SER N N -17.818 -10.021 -6.507 . . . 1.0 . . . . . . . . . . . . C . 11 SER N . . . . . . . . . c25236_2muz 1 . 1 . 262 . 3 1 11 SER O O -14.797 -10.769 -8.103 . . . 1.0 . . . . . . . . . . . . C . 11 SER O . . . . . . . . . c25236_2muz 1 . 1 . 263 . 3 1 12 ALA C C -15.238 -13.621 -7.887 . . . 1.0 . . . . . . . . . . . . C . 12 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 264 . 3 1 12 ALA CA C -14.992 -13.034 -6.526 . . . 1.0 . . . . . . . . . . . . C . 12 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 265 . 3 1 12 ALA N N -15.772 -11.833 -6.377 . . . 1.0 . . . . . . . . . . . . C . 12 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 266 . 3 1 12 ALA O O -14.323 -14.090 -8.553 . . . 1.0 . . . . . . . . . . . . C . 12 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 267 . 3 1 13 LEU C C -16.285 -13.365 -10.695 . . . 1.0 . . . . . . . . . . . . C . 13 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 268 . 3 1 13 LEU CA C -16.867 -14.159 -9.562 . . . 1.0 . . . . . . . . . . . . C . 13 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 269 . 3 1 13 LEU N N -16.488 -13.576 -8.306 . . . 1.0 . . . . . . . . . . . . C . 13 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 270 . 3 1 13 LEU O O -15.696 -13.926 -11.605 . . . 1.0 . . . . . . . . . . . . C . 13 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 271 . 3 1 14 . C C -14.400 -11.530 -11.815 . . . 1.0 . . . . . . . . . . . . C . 14 PFF C . . . . . . . . . c25236_2muz 1 . 1 . 272 . 3 1 14 . CA C -15.861 -11.210 -11.656 . . . 1.0 . . . . . . . . . . . . C . 14 PFF CA . . . . . . . . . c25236_2muz 1 . 1 . 273 . 3 1 14 . CB C -16.034 -9.748 -11.304 . . . 1.0 . . . . . . . . . . . . C . 14 PFF CB . . . . . . . . . c25236_2muz 1 . 1 . 274 . 3 1 14 . CD1 C -15.840 -8.480 -13.425 . . . 1.0 . . . . . . . . . . . . C . 14 PFF CD1 . . . . . . . . . c25236_2muz 1 . 1 . 275 . 3 1 14 . CD2 C -14.079 -8.320 -11.863 . . . 1.0 . . . . . . . . . . . . C . 14 PFF CD2 . . . . . . . . . c25236_2muz 1 . 1 . 276 . 3 1 14 . CE1 C -15.168 -7.644 -14.266 . . . 1.0 . . . . . . . . . . . . C . 14 PFF CE1 . . . . . . . . . c25236_2muz 1 . 1 . 277 . 3 1 14 . CE2 C -13.409 -7.486 -12.708 . . . 1.0 . . . . . . . . . . . . C . 14 PFF CE2 . . . . . . . . . c25236_2muz 1 . 1 . 278 . 3 1 14 . CG C -15.306 -8.825 -12.211 . . . 1.0 . . . . . . . . . . . . C . 14 PFF CG . . . . . . . . . c25236_2muz 1 . 1 . 279 . 3 1 14 . CZ C -13.955 -7.148 -13.904 . . . 1.0 . . . . . . . . . . . . C . 14 PFF CZ . . . . . . . . . c25236_2muz 1 . 1 . 280 . 3 1 14 . F F -13.419 -6.477 -14.578 . . . 1.0 . . . . . . . . . . . . C . 14 PFF F . . . . . . . . . c25236_2muz 1 . 1 . 281 . 3 1 14 . N N -16.437 -12.053 -10.630 . . . 1.0 . . . . . . . . . . . . C . 14 PFF N . . . . . . . . . c25236_2muz 1 . 1 . 282 . 3 1 14 . O O -13.904 -11.679 -12.925 . . . 1.0 . . . . . . . . . . . . C . 14 PFF O . . . . . . . . . c25236_2muz 1 . 1 . 283 . 3 1 15 ALA C C -11.964 -13.306 -11.344 . . . 1.0 . . . . . . . . . . . . C . 15 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 284 . 3 1 15 ALA CA C -12.294 -11.953 -10.739 . . . 1.0 . . . . . . . . . . . . C . 15 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 285 . 3 1 15 ALA N N -13.719 -11.683 -10.693 . . . 1.0 . . . . . . . . . . . . C . 15 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 286 . 3 1 15 ALA O O -11.039 -13.430 -12.141 . . . 1.0 . . . . . . . . . . . . C . 15 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 287 . 3 1 16 LEU C C -12.643 -15.701 -12.953 . . . 1.0 . . . . . . . . . . . . C . 16 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 288 . 3 1 16 LEU CA C -12.446 -15.657 -11.459 . . . 1.0 . . . . . . . . . . . . C . 16 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 289 . 3 1 16 LEU N N -12.718 -14.324 -10.962 . . . 1.0 . . . . . . . . . . . . C . 16 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 290 . 3 1 16 LEU O O -11.823 -16.234 -13.683 . . . 1.0 . . . . . . . . . . . . C . 16 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 291 . 3 1 17 SER C C -12.982 -14.341 -15.556 . . . 1.0 . . . . . . . . . . . . C . 17 SER C . . . . . . . . . c25236_2muz 1 . 1 . 292 . 3 1 17 SER CA C -14.079 -15.043 -14.803 . . . 1.0 . . . . . . . . . . . . C . 17 SER CA . . . . . . . . . c25236_2muz 1 . 1 . 293 . 3 1 17 SER N N -13.744 -15.120 -13.396 . . . 1.0 . . . . . . . . . . . . C . 17 SER N . . . . . . . . . c25236_2muz 1 . 1 . 294 . 3 1 17 SER O O -12.517 -14.815 -16.590 . . . 1.0 . . . . . . . . . . . . C . 17 SER O . . . . . . . . . c25236_2muz 1 . 1 . 295 . 3 1 18 GLU C C -10.247 -13.307 -15.765 . . . 1.0 . . . . . . . . . . . . C . 18 GLU C . . . . . . . . . c25236_2muz 1 . 1 . 296 . 3 1 18 GLU CA C -11.486 -12.448 -15.603 . . . 1.0 . . . . . . . . . . . . C . 18 GLU CA . . . . . . . . . c25236_2muz 1 . 1 . 297 . 3 1 18 GLU N N -12.576 -13.202 -15.029 . . . 1.0 . . . . . . . . . . . . C . 18 GLU N . . . . . . . . . c25236_2muz 1 . 1 . 298 . 3 1 18 GLU O O -9.547 -13.232 -16.774 . . . 1.0 . . . . . . . . . . . . C . 18 GLU O . . . . . . . . . c25236_2muz 1 . 1 . 299 . 3 1 19 LEU C C -8.979 -15.970 -16.000 . . . 1.0 . . . . . . . . . . . . C . 19 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 300 . 3 1 19 LEU CA C -8.814 -14.999 -14.859 . . . 1.0 . . . . . . . . . . . . C . 19 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 301 . 3 1 19 LEU N N -9.968 -14.131 -14.769 . . . 1.0 . . . . . . . . . . . . C . 19 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 302 . 3 1 19 LEU O O -8.144 -16.049 -16.897 . . . 1.0 . . . . . . . . . . . . C . 19 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 303 . 3 1 20 TYR C C -10.165 -17.193 -18.307 . . . 1.0 . . . . . . . . . . . . C . 20 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 304 . 3 1 20 TYR CA C -10.379 -17.724 -16.922 . . . 1.0 . . . . . . . . . . . . C . 20 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 305 . 3 1 20 TYR N N -10.063 -16.722 -15.932 . . . 1.0 . . . . . . . . . . . . C . 20 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 306 . 3 1 20 TYR O O -9.429 -17.778 -19.099 . . . 1.0 . . . . . . . . . . . . C . 20 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 307 . 3 1 21 ILE C C -9.189 -15.166 -20.187 . . . 1.0 . . . . . . . . . . . . C . 21 ILE C . . . . . . . . . c25236_2muz 1 . 1 . 308 . 3 1 21 ILE CA C -10.645 -15.507 -19.928 . . . 1.0 . . . . . . . . . . . . C . 21 ILE CA . . . . . . . . . c25236_2muz 1 . 1 . 309 . 3 1 21 ILE N N -10.797 -16.067 -18.601 . . . 1.0 . . . . . . . . . . . . C . 21 ILE N . . . . . . . . . c25236_2muz 1 . 1 . 310 . 3 1 21 ILE O O -8.653 -15.499 -21.244 . . . 1.0 . . . . . . . . . . . . C . 21 ILE O . . . . . . . . . c25236_2muz 1 . 1 . 311 . 3 1 22 ALA C C -6.292 -15.312 -19.778 . . . 1.0 . . . . . . . . . . . . C . 22 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 312 . 3 1 22 ALA CA C -7.159 -14.135 -19.370 . . . 1.0 . . . . . . . . . . . . C . 22 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 313 . 3 1 22 ALA N N -8.540 -14.549 -19.206 . . . 1.0 . . . . . . . . . . . . C . 22 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 314 . 3 1 22 ALA O O -5.284 -15.142 -20.451 . . . 1.0 . . . . . . . . . . . . C . 22 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 315 . 3 1 23 VAL C C -6.476 -17.980 -21.303 . . . 1.0 . . . . . . . . . . . . C . 23 VAL C . . . . . . . . . c25236_2muz 1 . 1 . 316 . 3 1 23 VAL CA C -6.025 -17.697 -19.890 . . . 1.0 . . . . . . . . . . . . C . 23 VAL CA . . . . . . . . . c25236_2muz 1 . 1 . 317 . 3 1 23 VAL N N -6.700 -16.513 -19.393 . . . 1.0 . . . . . . . . . . . . C . 23 VAL N . . . . . . . . . c25236_2muz 1 . 1 . 318 . 3 1 23 VAL O O -5.666 -18.090 -22.210 . . . 1.0 . . . . . . . . . . . . C . 23 VAL O . . . . . . . . . c25236_2muz 1 . 1 . 319 . 3 1 24 ARG C C -8.056 -17.696 -23.906 . . . 1.0 . . . . . . . . . . . . C . 24 ARG C . . . . . . . . . c25236_2muz 1 . 1 . 320 . 3 1 24 ARG CA C -8.292 -18.625 -22.741 . . . 1.0 . . . . . . . . . . . . C . 24 ARG CA . . . . . . . . . c25236_2muz 1 . 1 . 321 . 3 1 24 ARG N N -7.780 -18.105 -21.487 . . . 1.0 . . . . . . . . . . . . C . 24 ARG N . . . . . . . . . c25236_2muz 1 . 1 . 322 . 3 1 24 ARG O O -7.696 -18.129 -24.991 . . . 1.0 . . . . . . . . . . . . C . 24 ARG O . . . . . . . . . c25236_2muz 1 . 1 . 323 . 3 1 25 TYR C C -7.272 -14.296 -24.358 . . . 1.0 . . . . . . . . . . . . C . 25 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 324 . 3 1 25 TYR CA C -8.185 -15.442 -24.751 . . . 1.0 . . . . . . . . . . . . C . 25 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 325 . 3 1 25 TYR N N -8.264 -16.410 -23.677 . . . 1.0 . . . . . . . . . . . . C . 25 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 326 . 3 1 25 TYR O O -7.579 -13.136 -24.604 . . . 1.0 . . . . . . . . . . . . C . 25 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 327 . 3 1 26 NH2 N N -6.149 -14.631 -23.742 . . . 1.0 . . . . . . . . . . . . C . 26 NH2 N . . . . . . . . . c25236_2muz 1 . 1 . 328 . 4 1 1 TYR C C -0.664 -13.823 -20.201 . . . 1.0 . . . . . . . . . . . . D . 1 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 329 . 4 1 1 TYR CA C -1.106 -13.666 -21.660 . . . 1.0 . . . . . . . . . . . . D . 1 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 330 . 4 1 1 TYR N N -0.712 -12.358 -22.165 . . . 1.0 . . . . . . . . . . . . D . 1 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 331 . 4 1 1 TYR O O -1.417 -14.317 -19.364 . . . 1.0 . . . . . . . . . . . . D . 1 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 332 . 4 1 2 TYR C C 1.084 -12.580 -17.561 . . . 1.0 . . . . . . . . . . . . D . 2 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 333 . 4 1 2 TYR CA C 1.238 -13.651 -18.645 . . . 1.0 . . . . . . . . . . . . D . 2 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 334 . 4 1 2 TYR N N 0.546 -13.357 -19.906 . . . 1.0 . . . . . . . . . . . . D . 2 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 335 . 4 1 2 TYR O O 0.636 -12.872 -16.447 . . . 1.0 . . . . . . . . . . . . D . 2 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 336 . 4 1 3 LYS C C -0.176 -10.179 -16.621 . . . 1.0 . . . . . . . . . . . . D . 3 LYS C . . . . . . . . . c25236_2muz 1 . 1 . 337 . 4 1 3 LYS CA C 1.290 -10.202 -17.017 . . . 1.0 . . . . . . . . . . . . D . 3 LYS CA . . . . . . . . . c25236_2muz 1 . 1 . 338 . 4 1 3 LYS N N 1.500 -11.355 -17.883 . . . 1.0 . . . . . . . . . . . . D . 3 LYS N . . . . . . . . . c25236_2muz 1 . 1 . 339 . 4 1 3 LYS O O -0.521 -10.020 -15.442 . . . 1.0 . . . . . . . . . . . . D . 3 LYS O . . . . . . . . . c25236_2muz 1 . 1 . 340 . 4 1 4 GLU C C -2.739 -11.521 -16.357 . . . 1.0 . . . . . . . . . . . . D . 4 GLU C . . . . . . . . . c25236_2muz 1 . 1 . 341 . 4 1 4 GLU CA C -2.450 -10.484 -17.419 . . . 1.0 . . . . . . . . . . . . D . 4 GLU CA . . . . . . . . . c25236_2muz 1 . 1 . 342 . 4 1 4 GLU N N -1.030 -10.366 -17.627 . . . 1.0 . . . . . . . . . . . . D . 4 GLU N . . . . . . . . . c25236_2muz 1 . 1 . 343 . 4 1 4 GLU O O -3.270 -11.180 -15.309 . . . 1.0 . . . . . . . . . . . . D . 4 GLU O . . . . . . . . . c25236_2muz 1 . 1 . 344 . 4 1 5 ILE C C -2.254 -13.658 -14.263 . . . 1.0 . . . . . . . . . . . . D . 5 ILE C . . . . . . . . . c25236_2muz 1 . 1 . 345 . 4 1 5 ILE CA C -2.799 -13.860 -15.672 . . . 1.0 . . . . . . . . . . . . D . 5 ILE CA . . . . . . . . . c25236_2muz 1 . 1 . 346 . 4 1 5 ILE N N -2.404 -12.792 -16.605 . . . 1.0 . . . . . . . . . . . . D . 5 ILE N . . . . . . . . . c25236_2muz 1 . 1 . 347 . 4 1 5 ILE O O -2.800 -14.188 -13.302 . . . 1.0 . . . . . . . . . . . . D . 5 ILE O . . . . . . . . . c25236_2muz 1 . 1 . 348 . 4 1 6 ALA C C -1.640 -11.519 -12.190 . . . 1.0 . . . . . . . . . . . . D . 6 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 349 . 4 1 6 ALA CA C -0.665 -12.493 -12.849 . . . 1.0 . . . . . . . . . . . . D . 6 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 350 . 4 1 6 ALA N N -1.174 -12.893 -14.154 . . . 1.0 . . . . . . . . . . . . D . 6 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 351 . 4 1 6 ALA O O -2.033 -11.702 -11.028 . . . 1.0 . . . . . . . . . . . . D . 6 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 352 . 4 1 7 HIS C C -4.285 -10.187 -12.005 . . . 1.0 . . . . . . . . . . . . D . 7 HIS C . . . . . . . . . c25236_2muz 1 . 1 . 353 . 4 1 7 HIS CA C -2.996 -9.502 -12.463 . . . 1.0 . . . . . . . . . . . . D . 7 HIS CA . . . . . . . . . c25236_2muz 1 . 1 . 354 . 4 1 7 HIS N N -2.027 -10.486 -12.941 . . . 1.0 . . . . . . . . . . . . D . 7 HIS N . . . . . . . . . c25236_2muz 1 . 1 . 355 . 4 1 7 HIS O O -4.768 -9.953 -10.895 . . . 1.0 . . . . . . . . . . . . D . 7 HIS O . . . . . . . . . c25236_2muz 1 . 1 . 356 . 4 1 8 ALA C C -5.935 -12.728 -11.410 . . . 1.0 . . . . . . . . . . . . D . 8 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 357 . 4 1 8 ALA CA C -6.075 -11.746 -12.576 . . . 1.0 . . . . . . . . . . . . D . 8 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 358 . 4 1 8 ALA N N -4.833 -11.037 -12.868 . . . 1.0 . . . . . . . . . . . . D . 8 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 359 . 4 1 8 ALA O O -6.860 -12.885 -10.608 . . . 1.0 . . . . . . . . . . . . D . 8 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 360 . 4 1 9 LEU C C -4.569 -13.536 -8.903 . . . 1.0 . . . . . . . . . . . . D . 9 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 361 . 4 1 9 LEU CA C -4.463 -14.290 -10.222 . . . 1.0 . . . . . . . . . . . . D . 9 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 362 . 4 1 9 LEU N N -4.786 -13.396 -11.336 . . . 1.0 . . . . . . . . . . . . D . 9 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 363 . 4 1 9 LEU O O -5.302 -13.945 -7.997 . . . 1.0 . . . . . . . . . . . . D . 9 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 364 . 4 1 10 PHE C C -5.363 -11.171 -7.375 . . . 1.0 . . . . . . . . . . . . D . 10 PHE C . . . . . . . . . c25236_2muz 1 . 1 . 365 . 4 1 10 PHE CA C -3.904 -11.526 -7.675 . . . 1.0 . . . . . . . . . . . . D . 10 PHE CA . . . . . . . . . c25236_2muz 1 . 1 . 366 . 4 1 10 PHE N N -3.822 -12.439 -8.811 . . . 1.0 . . . . . . . . . . . . D . 10 PHE N . . . . . . . . . c25236_2muz 1 . 1 . 367 . 4 1 10 PHE O O -5.840 -11.402 -6.260 . . . 1.0 . . . . . . . . . . . . D . 10 PHE O . . . . . . . . . c25236_2muz 1 . 1 . 368 . 4 1 11 SER C C -8.318 -11.257 -7.553 . . . 1.0 . . . . . . . . . . . . D . 11 SER C . . . . . . . . . c25236_2muz 1 . 1 . 369 . 4 1 11 SER CA C -7.448 -10.191 -8.217 . . . 1.0 . . . . . . . . . . . . D . 11 SER CA . . . . . . . . . c25236_2muz 1 . 1 . 370 . 4 1 11 SER N N -6.059 -10.622 -8.369 . . . 1.0 . . . . . . . . . . . . D . 11 SER N . . . . . . . . . c25236_2muz 1 . 1 . 371 . 4 1 11 SER O O -8.972 -11.000 -6.537 . . . 1.0 . . . . . . . . . . . . D . 11 SER O . . . . . . . . . c25236_2muz 1 . 1 . 372 . 4 1 12 ALA C C -8.647 -13.967 -6.196 . . . 1.0 . . . . . . . . . . . . D . 12 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 373 . 4 1 12 ALA CA C -9.073 -13.580 -7.609 . . . 1.0 . . . . . . . . . . . . D . 12 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 374 . 4 1 12 ALA N N -8.304 -12.455 -8.129 . . . 1.0 . . . . . . . . . . . . D . 12 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 375 . 4 1 12 ALA O O -9.478 -14.364 -5.381 . . . 1.0 . . . . . . . . . . . . D . 12 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 376 . 4 1 13 LEU C C -7.394 -13.221 -3.519 . . . 1.0 . . . . . . . . . . . . D . 13 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 377 . 4 1 13 LEU CA C -6.840 -14.180 -4.581 . . . 1.0 . . . . . . . . . . . . D . 13 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 378 . 4 1 13 LEU N N -7.353 -13.863 -5.912 . . . 1.0 . . . . . . . . . . . . D . 13 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 379 . 4 1 13 LEU O O -7.987 -13.660 -2.527 . . . 1.0 . . . . . . . . . . . . D . 13 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 380 . 4 1 14 . C C -9.230 -11.029 -2.653 . . . 1.0 . . . . . . . . . . . . D . 14 PFF C . . . . . . . . . c25236_2muz 1 . 1 . 381 . 4 1 14 . CA C -7.716 -10.912 -2.810 . . . 1.0 . . . . . . . . . . . . D . 14 PFF CA . . . . . . . . . c25236_2muz 1 . 1 . 382 . 4 1 14 . CB C -7.328 -9.502 -3.257 . . . 1.0 . . . . . . . . . . . . D . 14 PFF CB . . . . . . . . . c25236_2muz 1 . 1 . 383 . 4 1 14 . CD1 C -7.471 -8.022 -1.221 . . . 1.0 . . . . . . . . . . . . D . 14 PFF CD1 . . . . . . . . . c25236_2muz 1 . 1 . 384 . 4 1 14 . CD2 C -9.103 -7.741 -2.946 . . . 1.0 . . . . . . . . . . . . D . 14 PFF CD2 . . . . . . . . . c25236_2muz 1 . 1 . 385 . 4 1 14 . CE1 C -8.069 -7.007 -0.482 . . . 1.0 . . . . . . . . . . . . D . 14 PFF CE1 . . . . . . . . . c25236_2muz 1 . 1 . 386 . 4 1 14 . CE2 C -9.706 -6.725 -2.216 . . . 1.0 . . . . . . . . . . . . D . 14 PFF CE2 . . . . . . . . . c25236_2muz 1 . 1 . 387 . 4 1 14 . CG C -7.984 -8.404 -2.456 . . . 1.0 . . . . . . . . . . . . D . 14 PFF CG . . . . . . . . . c25236_2muz 1 . 1 . 388 . 4 1 14 . CZ C -9.189 -6.358 -0.981 . . . 1.0 . . . . . . . . . . . . D . 14 PFF CZ . . . . . . . . . c25236_2muz 1 . 1 . 389 . 4 1 14 . F F -9.660 -5.562 -0.406 . . . 1.0 . . . . . . . . . . . . D . 14 PFF F . . . . . . . . . c25236_2muz 1 . 1 . 390 . 4 1 14 . N N -7.214 -11.919 -3.738 . . . 1.0 . . . . . . . . . . . . D . 14 PFF N . . . . . . . . . c25236_2muz 1 . 1 . 391 . 4 1 14 . O O -9.745 -11.030 -1.537 . . . 1.0 . . . . . . . . . . . . D . 14 PFF O . . . . . . . . . c25236_2muz 1 . 1 . 392 . 4 1 15 ALA C C -11.908 -12.471 -2.983 . . . 1.0 . . . . . . . . . . . . D . 15 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 393 . 4 1 15 ALA CA C -11.397 -11.242 -3.743 . . . 1.0 . . . . . . . . . . . . D . 15 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 394 . 4 1 15 ALA N N -9.937 -11.144 -3.774 . . . 1.0 . . . . . . . . . . . . D . 15 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 395 . 4 1 15 ALA O O -12.778 -12.354 -2.116 . . . 1.0 . . . . . . . . . . . . D . 15 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 396 . 4 1 16 LEU C C -11.437 -14.820 -1.157 . . . 1.0 . . . . . . . . . . . . D . 16 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 397 . 4 1 16 LEU CA C -11.742 -14.886 -2.651 . . . 1.0 . . . . . . . . . . . . D . 16 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 398 . 4 1 16 LEU N N -11.380 -13.643 -3.328 . . . 1.0 . . . . . . . . . . . . D . 16 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 399 . 4 1 16 LEU O O -12.223 -15.296 -0.338 . . . 1.0 . . . . . . . . . . . . D . 16 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 400 . 4 1 17 SER C C -11.007 -13.148 1.292 . . . 1.0 . . . . . . . . . . . . D . 17 SER C . . . . . . . . . c25236_2muz 1 . 1 . 401 . 4 1 17 SER CA C -9.969 -14.040 0.607 . . . 1.0 . . . . . . . . . . . . D . 17 SER CA . . . . . . . . . c25236_2muz 1 . 1 . 402 . 4 1 17 SER N N -10.297 -14.230 -0.802 . . . 1.0 . . . . . . . . . . . . D . 17 SER N . . . . . . . . . c25236_2muz 1 . 1 . 403 . 4 1 17 SER O O -11.482 -13.471 2.381 . . . 1.0 . . . . . . . . . . . . D . 17 SER O . . . . . . . . . c25236_2muz 1 . 1 . 404 . 4 1 18 GLU C C -13.722 -11.866 1.388 . . . 1.0 . . . . . . . . . . . . D . 18 GLU C . . . . . . . . . c25236_2muz 1 . 1 . 405 . 4 1 18 GLU CA C -12.399 -11.138 1.157 . . . 1.0 . . . . . . . . . . . . D . 18 GLU CA . . . . . . . . . c25236_2muz 1 . 1 . 406 . 4 1 18 GLU N N -11.367 -12.041 0.644 . . . 1.0 . . . . . . . . . . . . D . 18 GLU N . . . . . . . . . c25236_2muz 1 . 1 . 407 . 4 1 18 GLU O O -14.387 -11.655 2.403 . . . 1.0 . . . . . . . . . . . . D . 18 GLU O . . . . . . . . . c25236_2muz 1 . 1 . 408 . 4 1 19 LEU C C -15.235 -14.477 1.767 . . . 1.0 . . . . . . . . . . . . D . 19 LEU C . . . . . . . . . c25236_2muz 1 . 1 . 409 . 4 1 19 LEU CA C -15.299 -13.543 0.564 . . . 1.0 . . . . . . . . . . . . D . 19 LEU CA . . . . . . . . . c25236_2muz 1 . 1 . 410 . 4 1 19 LEU N N -14.089 -12.729 0.440 . . . 1.0 . . . . . . . . . . . . D . 19 LEU N . . . . . . . . . c25236_2muz 1 . 1 . 411 . 4 1 19 LEU O O -16.126 -14.464 2.611 . . . 1.0 . . . . . . . . . . . . D . 19 LEU O . . . . . . . . . c25236_2muz 1 . 1 . 412 . 4 1 20 TYR C C -14.079 -15.439 4.297 . . . 1.0 . . . . . . . . . . . . D . 20 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 413 . 4 1 20 TYR CA C -13.924 -16.171 2.962 . . . 1.0 . . . . . . . . . . . . D . 20 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 414 . 4 1 20 TYR N N -14.181 -15.289 1.826 . . . 1.0 . . . . . . . . . . . . D . 20 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 415 . 4 1 20 TYR O O -14.887 -15.826 5.151 . . . 1.0 . . . . . . . . . . . . D . 20 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 416 . 4 1 21 ILE C C -14.721 -13.080 5.981 . . . 1.0 . . . . . . . . . . . . D . 21 ILE C . . . . . . . . . c25236_2muz 1 . 1 . 417 . 4 1 21 ILE CA C -13.301 -13.545 5.649 . . . 1.0 . . . . . . . . . . . . D . 21 ILE CA . . . . . . . . . c25236_2muz 1 . 1 . 418 . 4 1 21 ILE N N -13.285 -14.383 4.459 . . . 1.0 . . . . . . . . . . . . D . 21 ILE N . . . . . . . . . c25236_2muz 1 . 1 . 419 . 4 1 21 ILE O O -15.179 -13.203 7.119 . . . 1.0 . . . . . . . . . . . . D . 21 ILE O . . . . . . . . . c25236_2muz 1 . 1 . 420 . 4 1 22 ALA C C -17.780 -13.099 5.562 . . . 1.0 . . . . . . . . . . . . D . 22 ALA C . . . . . . . . . c25236_2muz 1 . 1 . 421 . 4 1 22 ALA CA C -16.764 -12.025 5.166 . . . 1.0 . . . . . . . . . . . . D . 22 ALA CA . . . . . . . . . c25236_2muz 1 . 1 . 422 . 4 1 22 ALA N N -15.415 -12.553 4.976 . . . 1.0 . . . . . . . . . . . . D . 22 ALA N . . . . . . . . . c25236_2muz 1 . 1 . 423 . 4 1 22 ALA O O -18.773 -12.804 6.231 . . . 1.0 . . . . . . . . . . . . D . 22 ALA O . . . . . . . . . c25236_2muz 1 . 1 . 424 . 4 1 23 VAL C C -18.169 -15.933 6.904 . . . 1.0 . . . . . . . . . . . . D . 23 VAL C . . . . . . . . . c25236_2muz 1 . 1 . 425 . 4 1 23 VAL CA C -18.407 -15.453 5.472 . . . 1.0 . . . . . . . . . . . . D . 23 VAL CA . . . . . . . . . c25236_2muz 1 . 1 . 426 . 4 1 23 VAL N N -17.533 -14.336 5.135 . . . 1.0 . . . . . . . . . . . . D . 23 VAL N . . . . . . . . . c25236_2muz 1 . 1 . 427 . 4 1 23 VAL O O -19.126 -16.187 7.639 . . . 1.0 . . . . . . . . . . . . D . 23 VAL O . . . . . . . . . c25236_2muz 1 . 1 . 428 . 4 1 24 ARG C C -16.390 -15.536 9.742 . . . 1.0 . . . . . . . . . . . . D . 24 ARG C . . . . . . . . . c25236_2muz 1 . 1 . 429 . 4 1 24 ARG CA C -16.590 -16.583 8.636 . . . 1.0 . . . . . . . . . . . . D . 24 ARG CA . . . . . . . . . c25236_2muz 1 . 1 . 430 . 4 1 24 ARG N N -16.904 -16.040 7.309 . . . 1.0 . . . . . . . . . . . . D . 24 ARG N . . . . . . . . . c25236_2muz 1 . 1 . 431 . 4 1 24 ARG O O -16.498 -15.859 10.925 . . . 1.0 . . . . . . . . . . . . D . 24 ARG O . . . . . . . . . c25236_2muz 1 . 1 . 432 . 4 1 25 TYR C C -16.924 -12.150 10.259 . . . 1.0 . . . . . . . . . . . . D . 25 TYR C . . . . . . . . . c25236_2muz 1 . 1 . 433 . 4 1 25 TYR CA C -15.862 -13.246 10.352 . . . 1.0 . . . . . . . . . . . . D . 25 TYR CA . . . . . . . . . c25236_2muz 1 . 1 . 434 . 4 1 25 TYR N N -16.085 -14.297 9.366 . . . 1.0 . . . . . . . . . . . . D . 25 TYR N . . . . . . . . . c25236_2muz 1 . 1 . 435 . 4 1 25 TYR O O -16.816 -11.103 10.908 . . . 1.0 . . . . . . . . . . . . D . 25 TYR O . . . . . . . . . c25236_2muz 1 . 1 . 436 . 4 1 26 NH2 N N -17.949 -12.404 9.450 . . . 1.0 . . . . . . . . . . . . D . 26 NH2 N . . . . . . . . . c25236_2muz 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 c25236_2muz _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 2muz.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 c25236_2muz 1 1 2muz.mr . . XPLOR/CNS 2 distance 'general distance' ambi 2 c25236_2muz 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 c25236_2muz _Gen_dist_constraint_list.ID 1 _Gen_dist_constraint_list.Constraint_type 'general distance' _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 . . . . c25236_2muz 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 '# Model-independent best-fit of the data using a rectangular structure gives a short distance of 8+-1 A and a long distance of 13 (+2 and -1) A.So, it is a combination of 7-9 A with 12-15A.' 1 1 1 190 c25236_2muz 1 2 'Entry H atom name Submitted Coord H atom name' 15 3 15 55 c25236_2muz 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 'a short distance of 8+-1 A' 3 1 3 29 c25236_2muz 1 2 'a long distance of 13 (+2 and -1) A' 9 1 9 38 c25236_2muz 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 1 1 "Not handling restraint 1, item 1, resonance(s) 'a.14.F19' (nmrStar names),'b.14.F19' (nmrStar names) not linked" c25236_2muz 1 2 2 1 1 "Not handling restraint 1, item 1, resonance(s) 'a.14.F19' (nmrStar names),'c.14.F19' (nmrStar names) not linked" c25236_2muz 1 3 2 1 1 "Not handling restraint 1, item 1, resonance(s) 'a.14.F19' (nmrStar names),'d.14.F19' (nmrStar names) not linked" c25236_2muz 1 4 2 2 1 "Not handling restraint 2, item 1, resonance(s) 'a.14.F19' (nmrStar names),'b.14.F19' (nmrStar names) not linked" c25236_2muz 1 5 2 2 1 "Not handling restraint 2, item 1, resonance(s) 'a.14.F19' (nmrStar names),'c.14.F19' (nmrStar names) not linked" c25236_2muz 1 6 2 2 1 "Not handling restraint 2, item 1, resonance(s) 'a.14.F19' (nmrStar names),'d.14.F19' (nmrStar names) not linked" c25236_2muz 1 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 c25236_2muz _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 18-SEP-14 2MUZ *TITLE SSNMR STRUCTURE OF A DESIGNED ROCKER PROTEIN *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: DESIGNED ROCKER PROTEIN; *COMPND 3 CHAIN: A, B, C, D; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; *SOURCE 4 ORGANISM_TAXID: 32630 *KEYWDS SSNMR, ROCKER PROTEIN, DE NOVO DESGIN, DE NOVO PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 1 *AUTHOR T.WANG, N.JOH, Y.WU, W.F.DEGRADO, M.HONG *REVDAT 1 24-DEC-14 2MUZ 0' save_