data_c25814_2n7o ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID c25814_2n7o _Entry.Title ; NMR Structure of Peptide PG-990 in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-14 _Entry.Accession_date 2015-12-14 _Entry.Last_release_date 2015-12-14 _Entry.Original_release_date 2015-12-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Alfonso Carotenuto . . . c25814_2n7o 2 Francesco Merlino . . . c25814_2n7o 3 Minying Chai . . . c25814_2n7o 4 Diego Brancaccio . . . c25814_2n7o 5 'Ali Munaim' Yousif . . . c25814_2n7o 6 Ettore Novellino . . . c25814_2n7o 7 'Victor J' Hruby . . . c25814_2n7o 8 Paolo Grieco . . . c25814_2n7o 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' . c25814_2n7o stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DPC micelles' . c25814_2n7o 'MC3 Receptor' . c25814_2n7o 'NMR Conformational Analysis' . c25814_2n7o Peptide . c25814_2n7o stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 c25814_2n7o stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 74 c25814_2n7o stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-12-14 . original BMRB . c25814_2n7o stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25813 'Peptide PG-989 in DPC micelles' c25814_2n7o BMRB 25820 'Peptide PG-992 in DPC micelles' c25814_2n7o PDB 2N7O 'BMRB Entry Tracking System' c25814_2n7o stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID c25814_2n7o _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26599352 _Citation.Full_citation . _Citation.Title ; Discovery of Novel Potent and Selective Agonists at the Melanocortin3 Receptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2015 _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 Alfonso Carotenuto . . . c25814_2n7o 1 2 Francesco Merlino . . . c25814_2n7o 1 3 Minying Chai . . . c25814_2n7o 1 4 Diego Brancaccio . . . c25814_2n7o 1 5 'Ali Munaim' Yousif . . . c25814_2n7o 1 6 Ettore Novellino . . . c25814_2n7o 1 7 'Victor J' Hruby . . . c25814_2n7o 1 8 Paolo Grieco . . . c25814_2n7o 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID c25814_2n7o _Assembly.ID 1 _Assembly.Name 'Peptide PG-990 in DPC micelles' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 PG-990 1 $PG-990 A . yes native no no . . . c25814_2n7o 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PG-990 _Entity.Sf_category entity _Entity.Sf_framecode PG-990 _Entity.Entry_ID c25814_2n7o _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PG-990 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXDPPXRWKX ; _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 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1233.497 _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 3 ACE . c25814_2n7o 1 2 4 NLE . c25814_2n7o 1 3 5 ASP . c25814_2n7o 1 4 6 PRO . c25814_2n7o 1 5 7 PRO . c25814_2n7o 1 6 8 4J2 . c25814_2n7o 1 7 9 ARG . c25814_2n7o 1 8 10 TRP . c25814_2n7o 1 9 11 LYS . c25814_2n7o 1 10 12 NH2 . c25814_2n7o 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 . ACE 1 1 c25814_2n7o 1 . NLE 2 2 c25814_2n7o 1 . ASP 3 3 c25814_2n7o 1 . PRO 4 4 c25814_2n7o 1 . PRO 5 5 c25814_2n7o 1 . 4J2 6 6 c25814_2n7o 1 . ARG 7 7 c25814_2n7o 1 . TRP 8 8 c25814_2n7o 1 . LYS 9 9 c25814_2n7o 1 . NH2 10 10 c25814_2n7o 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 c25814_2n7o _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PG-990 . 562 'no natural source' . 'Escherichia coli' enterobacteria . . Bacteria . Escherichia coli . . . . . . . . . . . . . c25814_2n7o 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 c25814_2n7o _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PG-990 . 'chemical synthesis' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . c25814_2n7o 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID c25814_2n7o _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _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 L _Chem_comp.Three_letter_code NLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InCHi_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/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 LEU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 c25814_2n7o NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c25814_2n7o NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 c25814_2n7o NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 c25814_2n7o NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 c25814_2n7o NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 c25814_2n7o NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 c25814_2n7o NLE 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-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 c25814_2n7o NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 c25814_2n7o NLE 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 . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . c25814_2n7o NLE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . c25814_2n7o NLE C C C C . C . . N 0 . . . 1 no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . c25814_2n7o NLE O O O O . O . . N 0 . . . 1 no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . c25814_2n7o NLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . c25814_2n7o NLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . c25814_2n7o NLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . c25814_2n7o NLE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . c25814_2n7o NLE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . c25814_2n7o NLE H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . c25814_2n7o NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . c25814_2n7o NLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . c25814_2n7o NLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . c25814_2n7o NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . c25814_2n7o NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . c25814_2n7o NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . c25814_2n7o NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . c25814_2n7o NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . c25814_2n7o NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . c25814_2n7o NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . c25814_2n7o NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . c25814_2n7o NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . c25814_2n7o NLE 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 . c25814_2n7o NLE 2 . SING N H no N 2 . c25814_2n7o NLE 3 . SING N HN2 no N 3 . c25814_2n7o NLE 4 . SING CA C no N 4 . c25814_2n7o NLE 5 . SING CA CB no N 5 . c25814_2n7o NLE 6 . SING CA HA no N 6 . c25814_2n7o NLE 7 . DOUB C O no N 7 . c25814_2n7o NLE 8 . SING C OXT no N 8 . c25814_2n7o NLE 9 . SING OXT HXT no N 9 . c25814_2n7o NLE 10 . SING CB CG no N 10 . c25814_2n7o NLE 11 . SING CB HB2 no N 11 . c25814_2n7o NLE 12 . SING CB HB3 no N 12 . c25814_2n7o NLE 13 . SING CG CD no N 13 . c25814_2n7o NLE 14 . SING CG HG2 no N 14 . c25814_2n7o NLE 15 . SING CG HG3 no N 15 . c25814_2n7o NLE 16 . SING CD CE no N 16 . c25814_2n7o NLE 17 . SING CD HD2 no N 17 . c25814_2n7o NLE 18 . SING CD HD3 no N 18 . c25814_2n7o NLE 19 . SING CE HE1 no N 19 . c25814_2n7o NLE 20 . SING CE HE2 no N 20 . c25814_2n7o NLE 21 . SING CE HE3 no N 21 . c25814_2n7o NLE stop_ save_ save_chem_comp_4J2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4J2 _Chem_comp.Entry_ID c25814_2n7o _Chem_comp.ID 4J2 _Chem_comp.Provenance PDB _Chem_comp.Name '(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code 4J2 _Chem_comp.PDB_code 4J2 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-09-18 _Chem_comp.Modified_date 2015-09-18 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4J2 _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InCHi_code InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H13 N O2' _Chem_comp.Formula_weight 215.248 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2N7O _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=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1 InChI InChI 1.03 c25814_2n7o 4J2 JPZXHKDZASGCLU-GFCCVEGCSA-N InChIKey InChI 1.03 c25814_2n7o 4J2 NC(Cc1ccc2ccccc2c1)C(=O)O SMILES ACDLabs 12.01 c25814_2n7o 4J2 N[C@H](Cc1ccc2ccccc2c1)C(O)=O SMILES_CANONICAL CACTVS 3.385 c25814_2n7o 4J2 N[CH](Cc1ccc2ccccc2c1)C(O)=O SMILES CACTVS 3.385 c25814_2n7o 4J2 c1ccc2cc(ccc2c1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 c25814_2n7o 4J2 c1ccc2cc(ccc2c1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 c25814_2n7o 4J2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 12.01 c25814_2n7o 4J2 '(2R)-2-azanyl-3-naphthalen-2-yl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 c25814_2n7o 4J2 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 . . . . -2.152 . 3.603 . -0.576 . -2.014 1.375 0.924 1 . c25814_2n7o 4J2 CA CA CA CA . C . . R 0 . . . 1 no no . . . . -2.977 . 2.529 . 0.037 . -2.452 0.060 0.436 2 . c25814_2n7o 4J2 CB CB CB CB . C . . N 0 . . . 1 no no . . . . -2.307 . 1.991 . 1.339 . -1.679 -0.295 -0.835 3 . c25814_2n7o 4J2 CG CG CG CG . C . . N 0 . . . 1 yes no . . . . -1.762 . 2.988 . 2.369 . -0.217 -0.458 -0.506 4 . c25814_2n7o 4J2 CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . -0.395 . 3.058 . 2.615 . 0.268 -1.711 -0.137 5 . c25814_2n7o 4J2 CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . -2.629 . 3.838 . 3.038 . 0.611 0.620 -0.579 6 . c25814_2n7o 4J2 CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 0.130 . 3.989 . 3.497 . 1.582 -1.892 0.167 7 . c25814_2n7o 4J2 CZ1 CZ1 CZ1 CZ1 . C . . N 0 . . . 1 yes no . . . . -0.720 . 4.872 . 4.158 . 2.466 -0.801 0.109 8 . c25814_2n7o 4J2 CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . -0.216 . 5.828 . 5.034 . 3.829 -0.950 0.416 9 . c25814_2n7o 4J2 CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . -1.083 . 6.698 . 5.692 . 4.656 0.129 0.348 10 . c25814_2n7o 4J2 CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . -2.139 . 4.793 . 3.931 . 1.974 0.472 -0.272 11 . c25814_2n7o 4J2 CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . -2.987 . 5.673 . 4.605 . 2.859 1.562 -0.336 12 . c25814_2n7o 4J2 CE4 CE4 CE4 CE4 . C . . N 0 . . . 1 yes no . . . . -2.457 . 6.619 . 5.480 . 4.171 1.383 -0.021 13 . c25814_2n7o 4J2 HE1 HE1 HE1 HE1 . H . . N 0 . . . 0 no no . . . . 1.195 . 4.030 . 3.671 . 1.943 -2.869 0.452 14 . c25814_2n7o 4J2 HE3 HE3 HE3 HE3 . H . . N 0 . . . 0 no no . . . . -4.054 . 5.621 . 4.448 . 2.498 2.538 -0.624 15 . c25814_2n7o 4J2 HE4 HE4 HE4 HE4 . H . . N 0 . . . 0 no no . . . . -3.118 . 7.297 . 5.999 . 4.848 2.223 -0.067 16 . c25814_2n7o 4J2 C C C C . C . . N 0 . . . 1 no no . . . . -3.249 . 1.363 . -0.966 . -3.927 0.102 0.132 17 . c25814_2n7o 4J2 O O O O . O . . N 0 . . . 1 no no . . . . -4.402 . 1.043 . -1.261 . -4.476 1.163 -0.049 18 . c25814_2n7o 4J2 H H H H . H . . N 0 . . . 1 no no . . . . -2.598 . 3.933 . -1.408 . -1.043 1.355 1.196 19 . c25814_2n7o 4J2 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -2.054 . 4.358 . 0.072 . -2.182 2.091 0.234 20 . c25814_2n7o 4J2 HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.951 . 2.957 . 0.318 . -2.260 -0.693 1.200 21 . c25814_2n7o 4J2 HB2 HB2 HB2 HB2 . H . . N 0 . . . 0 no no . . . . -3.058 . 1.374 . 1.855 . -2.065 -1.228 -1.247 22 . c25814_2n7o 4J2 HB1 HB1 HB1 HB1 . H . . N 0 . . . 0 no no . . . . -1.463 . 1.358 . 1.028 . -1.799 0.503 -1.568 23 . c25814_2n7o 4J2 HD1 HD1 HD1 HD1 . H . . N 0 . . . 0 no no . . . . 0.270 . 2.374 . 2.109 . -0.410 -2.551 -0.091 24 . c25814_2n7o 4J2 HD2 HD2 HD2 HD2 . H . . N 0 . . . 0 no no . . . . -3.693 . 3.761 . 2.867 . 0.222 1.585 -0.871 25 . c25814_2n7o 4J2 HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 0 no no . . . . 0.848 . 5.896 . 5.204 . 4.219 -1.915 0.704 26 . c25814_2n7o 4J2 HZ23 HZ23 HZ23 HZ3 . H . . N 0 . . . 0 no no . . . . -0.687 . 7.439 . 6.371 . 5.703 0.013 0.585 27 . c25814_2n7o 4J2 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -2.455 . 0.855 . -1.386 . -4.631 -1.038 0.063 28 . c25814_2n7o 4J2 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -2.783 . 0.180 . -1.969 . -5.574 -0.961 -0.135 29 . c25814_2n7o 4J2 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 . c25814_2n7o 4J2 2 . SING CA CB no N 2 . c25814_2n7o 4J2 3 . SING CA C no N 3 . c25814_2n7o 4J2 4 . SING CB CG no N 4 . c25814_2n7o 4J2 5 . DOUB CG CD1 yes N 5 . c25814_2n7o 4J2 6 . SING CG CD2 yes N 6 . c25814_2n7o 4J2 7 . SING CD1 CE1 yes N 7 . c25814_2n7o 4J2 8 . DOUB CD2 CE2 yes N 8 . c25814_2n7o 4J2 9 . DOUB CE1 CZ1 yes N 9 . c25814_2n7o 4J2 10 . SING CE1 HE1 no N 10 . c25814_2n7o 4J2 11 . SING CZ1 CZ2 yes N 11 . c25814_2n7o 4J2 12 . SING CZ1 CE2 yes N 12 . c25814_2n7o 4J2 13 . DOUB CZ2 CZ3 yes N 13 . c25814_2n7o 4J2 14 . SING CZ3 CE4 yes N 14 . c25814_2n7o 4J2 15 . SING CE2 CE3 yes N 15 . c25814_2n7o 4J2 16 . DOUB CE3 CE4 yes N 16 . c25814_2n7o 4J2 17 . SING CE3 HE3 no N 17 . c25814_2n7o 4J2 18 . SING CE4 HE4 no N 18 . c25814_2n7o 4J2 19 . DOUB C O no N 19 . c25814_2n7o 4J2 20 . SING N H no N 20 . c25814_2n7o 4J2 21 . SING N H1 no N 21 . c25814_2n7o 4J2 22 . SING CA HA no N 22 . c25814_2n7o 4J2 23 . SING CB HB2 no N 23 . c25814_2n7o 4J2 24 . SING CB HB1 no N 24 . c25814_2n7o 4J2 25 . SING CD1 HD1 no N 25 . c25814_2n7o 4J2 26 . SING CD2 HD2 no N 26 . c25814_2n7o 4J2 27 . SING CZ2 HZ2 no N 27 . c25814_2n7o 4J2 28 . SING CZ3 HZ23 no N 28 . c25814_2n7o 4J2 29 . SING C OXT no N 29 . c25814_2n7o 4J2 30 . SING OXT HXT no N 30 . c25814_2n7o 4J2 stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID c25814_2n7o _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 c25814_2n7o NH2 N SMILES ACDLabs 10.04 c25814_2n7o NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b c25814_2n7o NH2 [NH2] SMILES CACTVS 3.341 c25814_2n7o NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 c25814_2n7o NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 c25814_2n7o NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c25814_2n7o 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 c25814_2n7o NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 c25814_2n7o 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 . c25814_2n7o NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . c25814_2n7o NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . c25814_2n7o 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 . c25814_2n7o NH2 2 . SING N HN2 no N 2 . c25814_2n7o NH2 stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID c25814_2n7o _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InCHi_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site 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 CC=O SMILES CACTVS 3.341 c25814_2n7o ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 c25814_2n7o ACE CC=O SMILES_CANONICAL CACTVS 3.341 c25814_2n7o ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c25814_2n7o ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 c25814_2n7o ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 c25814_2n7o ACE O=CC SMILES ACDLabs 10.04 c25814_2n7o ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 c25814_2n7o ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 c25814_2n7o ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . c25814_2n7o ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . c25814_2n7o ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . c25814_2n7o ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . c25814_2n7o ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . c25814_2n7o ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . c25814_2n7o ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . c25814_2n7o ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . c25814_2n7o ACE 2 . SING C CH3 no N 2 . c25814_2n7o ACE 3 . SING C H no N 3 . c25814_2n7o ACE 4 . SING CH3 H1 no N 4 . c25814_2n7o ACE 5 . SING CH3 H2 no N 5 . c25814_2n7o ACE 6 . SING CH3 H3 no N 6 . c25814_2n7o ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID c25814_2n7o _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PG-990 'natural abundance' . . 1 $PG-990 . . 2 . . mM . . . . c25814_2n7o 1 2 DPC [U-2H] . . . . . . 200 . . mM . . . . c25814_2n7o 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . c25814_2n7o 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . c25814_2n7o 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 c25814_2n7o _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM c25814_2n7o 1 pH 5.5 . pH c25814_2n7o 1 pressure 1 . atm c25814_2n7o 1 temperature 298.0 . K c25814_2n7o 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID c25814_2n7o _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . c25814_2n7o 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' c25814_2n7o 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID c25814_2n7o _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . c25814_2n7o 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' c25814_2n7o 2 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 c25814_2n7o _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 c25814_2n7o _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 Varian INOVA . 700 . . . c25814_2n7o 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 c25814_2n7o _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . c25814_2n7o 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . c25814_2n7o 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . c25814_2n7o 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 c25814_2n7o _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . c25814_2n7o 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 c25814_2n7o _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 '2D 1H-1H NOESY' . . . c25814_2n7o 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ACE H1 H 1 1.856 0.000 . . . . . . 3 ACE QH . c25814_2n7o 1 2 . 1 1 1 1 ACE H2 H 1 1.856 0.000 . . . . . . 3 ACE QH . c25814_2n7o 1 3 . 1 1 1 1 ACE H3 H 1 1.856 0.000 . . . . . . 3 ACE QH . c25814_2n7o 1 4 . 1 1 2 2 NLE HA H 1 5.122 0.000 . . . . . A 4 NLE HA . c25814_2n7o 1 5 . 1 1 2 2 NLE HB2 H 1 1.560 0.000 . . . . . A 4 NLE HB2 . c25814_2n7o 1 6 . 1 1 2 2 NLE HB3 H 1 1.634 0.000 . . . . . A 4 NLE HB3 . c25814_2n7o 1 7 . 1 1 2 2 NLE HG2 H 1 0.779 0.000 . . . . . A 4 NLE HG2 . c25814_2n7o 1 8 . 1 1 2 2 NLE HG3 H 1 0.851 0.000 . . . . . A 4 NLE HG3 . c25814_2n7o 1 9 . 1 1 2 2 NLE HN H 1 7.908 0.000 . . . . . A 4 NLE HN . c25814_2n7o 1 10 . 1 1 2 2 NLE HD2 H 1 1.218 0.000 . . . . . A 4 NLE HD2 . c25814_2n7o 1 11 . 1 1 2 2 NLE HD3 H 1 1.218 0.000 . . . . . A 4 NLE HD3 . c25814_2n7o 1 12 . 1 1 2 2 NLE HE1 H 1 0.408 0.000 . . . . . A 4 NLE HE1 . c25814_2n7o 1 13 . 1 1 2 2 NLE HE2 H 1 0.408 0.000 . . . . . A 4 NLE HE2 . c25814_2n7o 1 14 . 1 1 2 2 NLE HE3 H 1 0.408 0.000 . . . . . A 4 NLE HE3 . c25814_2n7o 1 15 . 1 1 3 3 ASP H H 1 8.842 0.000 . . . . . A 5 ASP H . c25814_2n7o 1 16 . 1 1 3 3 ASP HA H 1 5.560 0.000 . . . . . A 5 ASP HA . c25814_2n7o 1 17 . 1 1 3 3 ASP HB2 H 1 2.425 0.000 . . . . . A 5 ASP HB2 . c25814_2n7o 1 18 . 1 1 3 3 ASP HB3 H 1 2.791 0.000 . . . . . A 5 ASP HB3 . c25814_2n7o 1 19 . 1 1 4 4 PRO HA H 1 3.816 0.000 . . . . . A 6 PRO HA . c25814_2n7o 1 20 . 1 1 4 4 PRO HB2 H 1 1.713 0.000 . . . . . A 6 PRO HB2 . c25814_2n7o 1 21 . 1 1 4 4 PRO HB3 H 1 1.886 0.000 . . . . . A 6 PRO HB3 . c25814_2n7o 1 22 . 1 1 4 4 PRO HG2 H 1 1.618 0.000 . . . . . A 6 PRO HG2 . c25814_2n7o 1 23 . 1 1 4 4 PRO HG3 H 1 2.071 0.000 . . . . . A 6 PRO HG3 . c25814_2n7o 1 24 . 1 1 4 4 PRO HD2 H 1 3.762 0.000 . . . . . A 6 PRO HD2 . c25814_2n7o 1 25 . 1 1 4 4 PRO HD3 H 1 3.933 0.000 . . . . . A 6 PRO HD3 . c25814_2n7o 1 26 . 1 1 5 5 PRO HA H 1 4.208 0.000 . . . . . A 7 PRO HA . c25814_2n7o 1 27 . 1 1 5 5 PRO HB2 H 1 1.708 0.000 . . . . . A 7 PRO HB2 . c25814_2n7o 1 28 . 1 1 5 5 PRO HB3 H 1 2.428 0.003 . . . . . A 7 PRO HB3 . c25814_2n7o 1 29 . 1 1 5 5 PRO HG2 H 1 1.512 0.001 . . . . . A 7 PRO HG2 . c25814_2n7o 1 30 . 1 1 5 5 PRO HG3 H 1 1.970 0.001 . . . . . A 7 PRO HG3 . c25814_2n7o 1 31 . 1 1 5 5 PRO HD2 H 1 3.255 0.001 . . . . . A 7 PRO HD2 . c25814_2n7o 1 32 . 1 1 5 5 PRO HD3 H 1 3.461 0.000 . . . . . A 7 PRO HD3 . c25814_2n7o 1 33 . 1 1 6 6 4J2 HA H 1 4.922 0.000 . . . . . A 8 4J2 HA . c25814_2n7o 1 34 . 1 1 6 6 4J2 HB2 H 1 3.004 0.000 . . . . . A 8 4J2 HB2 . c25814_2n7o 1 35 . 1 1 6 6 4J2 HB3 H 1 3.107 0.000 . . . . . A 8 4J2 HB3 . c25814_2n7o 1 36 . 1 1 6 6 4J2 HD1 H 1 7.167 0.001 . . . . . A 8 4J2 HD1 . c25814_2n7o 1 37 . 1 1 6 6 4J2 HD2 H 1 7.418 0.001 . . . . . A 8 4J2 HD2 . c25814_2n7o 1 38 . 1 1 6 6 4J2 HE1 H 1 7.598 0.000 . . . . . A 8 4J2 HE1 . c25814_2n7o 1 39 . 1 1 6 6 4J2 HN H 1 8.828 0.002 . . . . . A 8 4J2 HN . c25814_2n7o 1 40 . 1 1 6 6 4J2 HZ2 H 1 7.768 0.001 . . . . . A 8 4J2 HZ2 . c25814_2n7o 1 41 . 1 1 7 7 ARG H H 1 8.578 0.000 . . . . . A 9 ARG H . c25814_2n7o 1 42 . 1 1 7 7 ARG HA H 1 4.787 0.000 . . . . . A 9 ARG HA . c25814_2n7o 1 43 . 1 1 7 7 ARG HB2 H 1 1.907 0.000 . . . . . A 9 ARG HB2 . c25814_2n7o 1 44 . 1 1 7 7 ARG HB3 H 1 1.707 0.000 . . . . . A 9 ARG HB3 . c25814_2n7o 1 45 . 1 1 7 7 ARG HG2 H 1 1.582 0.000 . . . . . A 9 ARG HG2 . c25814_2n7o 1 46 . 1 1 7 7 ARG HG3 H 1 1.485 0.000 . . . . . A 9 ARG HG3 . c25814_2n7o 1 47 . 1 1 7 7 ARG HD2 H 1 3.240 0.000 . . . . . A 9 ARG HD2 . c25814_2n7o 1 48 . 1 1 7 7 ARG HD3 H 1 3.240 0.000 . . . . . A 9 ARG HD3 . c25814_2n7o 1 49 . 1 1 7 7 ARG HE H 1 7.379 0.000 . . . . . A 9 ARG HE . c25814_2n7o 1 50 . 1 1 8 8 TRP H H 1 9.149 0.001 . . . . . A 10 TRP H . c25814_2n7o 1 51 . 1 1 8 8 TRP HA H 1 5.266 0.000 . . . . . A 10 TRP HA . c25814_2n7o 1 52 . 1 1 8 8 TRP HB2 H 1 3.401 0.000 . . . . . A 10 TRP HB2 . c25814_2n7o 1 53 . 1 1 8 8 TRP HB3 H 1 3.174 0.000 . . . . . A 10 TRP HB3 . c25814_2n7o 1 54 . 1 1 8 8 TRP HD1 H 1 7.275 0.001 . . . . . A 10 TRP HD1 . c25814_2n7o 1 55 . 1 1 8 8 TRP HE1 H 1 10.677 0.000 . . . . . A 10 TRP HE1 . c25814_2n7o 1 56 . 1 1 8 8 TRP HE3 H 1 7.697 0.000 . . . . . A 10 TRP HE3 . c25814_2n7o 1 57 . 1 1 8 8 TRP HZ2 H 1 7.487 0.000 . . . . . A 10 TRP HZ2 . c25814_2n7o 1 58 . 1 1 8 8 TRP HZ3 H 1 6.947 0.001 . . . . . A 10 TRP HZ3 . c25814_2n7o 1 59 . 1 1 8 8 TRP HH2 H 1 7.072 0.000 . . . . . A 10 TRP HH2 . c25814_2n7o 1 60 . 1 1 9 9 LYS H H 1 8.729 0.001 . . . . . A 11 LYS H . c25814_2n7o 1 61 . 1 1 9 9 LYS HA H 1 4.107 0.000 . . . . . A 11 LYS HA . c25814_2n7o 1 62 . 1 1 9 9 LYS HB2 H 1 1.481 0.000 . . . . . A 11 LYS HB2 . c25814_2n7o 1 63 . 1 1 9 9 LYS HB3 H 1 1.685 0.000 . . . . . A 11 LYS HB3 . c25814_2n7o 1 64 . 1 1 9 9 LYS HG2 H 1 1.172 0.000 . . . . . A 11 LYS HG2 . c25814_2n7o 1 65 . 1 1 9 9 LYS HG3 H 1 1.275 0.000 . . . . . A 11 LYS HG3 . c25814_2n7o 1 66 . 1 1 9 9 LYS HD2 H 1 1.451 0.000 . . . . . A 11 LYS HD2 . c25814_2n7o 1 67 . 1 1 9 9 LYS HD3 H 1 1.451 0.000 . . . . . A 11 LYS HD3 . c25814_2n7o 1 68 . 1 1 9 9 LYS HE2 H 1 2.960 0.000 . . . . . A 11 LYS HE2 . c25814_2n7o 1 69 . 1 1 9 9 LYS HE3 H 1 3.423 0.000 . . . . . A 11 LYS HE3 . c25814_2n7o 1 70 . 1 1 9 9 LYS HZ1 H 1 7.960 0.000 . . . . . A 11 LYS HZ1 . c25814_2n7o 1 71 . 1 1 9 9 LYS HZ2 H 1 7.960 0.000 . . . . . A 11 LYS QZ . c25814_2n7o 1 72 . 1 1 9 9 LYS HZ3 H 1 7.960 0.000 . . . . . A 11 LYS QZ . c25814_2n7o 1 73 . 1 1 10 10 NH2 HN1 H 1 6.011 0.000 . . . . . A 12 NH2 HN1 . c25814_2n7o 1 74 . 1 1 10 10 NH2 HN2 H 1 7.090 0.001 . . . . . A 12 NH2 HN2 . c25814_2n7o 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 c25814_2n7o _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 10 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 c25814_2n7o _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 . . . c25814_2n7o 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 . . . . c25814_2n7o 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 ACE C C 2.154 -2.976 3.786 . . . 1.0 . . . . . . . . . . . . A . 3 ACE C . . . . . . . . . c25814_2n7o 1 . 1 . 2 . 1 1 1 ACE CH3 C 3.261 -2.832 2.745 . . . 1.0 . . . . . . . . . . . . A . 3 ACE CH3 . . . . . . . . . c25814_2n7o 1 . 1 . 3 . 1 1 1 ACE H1 H 2.876 -2.846 1.712 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H1 . . . . . . . . . c25814_2n7o 1 . 1 . 4 . 1 1 1 ACE H2 H 3.799 -1.877 2.887 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H2 . . . . . . . . . c25814_2n7o 1 . 1 . 5 . 1 1 1 ACE H3 H 3.997 -3.648 2.842 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H3 . . . . . . . . . c25814_2n7o 1 . 1 . 6 . 1 1 1 ACE O O 2.372 -3.617 4.806 . . . 1.0 . . . . . . . . . . . . A . 3 ACE O . . . . . . . . . c25814_2n7o 1 . 1 . 7 . 1 1 2 NLE C C 1.191 -0.395 2.062 . . . 1.0 . . . . . . . . . . . . A . 4 NLE C . . . . . . . . . c25814_2n7o 1 . 1 . 8 . 1 1 2 NLE CA C 0.424 -1.693 2.483 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CA . . . . . . . . . c25814_2n7o 1 . 1 . 9 . 1 1 2 NLE CB C -1.097 -1.457 2.704 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CB . . . . . . . . . c25814_2n7o 1 . 1 . 10 . 1 1 2 NLE CD C -3.020 -0.400 4.068 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CD . . . . . . . . . c25814_2n7o 1 . 1 . 11 . 1 1 2 NLE CE C -3.375 0.744 5.029 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CE . . . . . . . . . c25814_2n7o 1 . 1 . 12 . 1 1 2 NLE CG C -1.508 -0.440 3.799 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CG . . . . . . . . . c25814_2n7o 1 . 1 . 13 . 1 1 2 NLE H H 0.371 -2.590 4.503 . . . 1.0 . . . . . . . . . . . . A . 4 NLE H . . . . . . . . . c25814_2n7o 1 . 1 . 14 . 1 1 2 NLE HA H 0.490 -2.409 1.639 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HA . . . . . . . . . c25814_2n7o 1 . 1 . 15 . 1 1 2 NLE HB2 H -1.573 -2.432 2.907 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB2 . . . . . . . . . c25814_2n7o 1 . 1 . 16 . 1 1 2 NLE HB3 H -1.547 -1.139 1.746 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB3 . . . . . . . . . c25814_2n7o 1 . 1 . 17 . 1 1 2 NLE HD2 H -3.357 -1.365 4.492 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD2 . . . . . . . . . c25814_2n7o 1 . 1 . 18 . 1 1 2 NLE HD3 H -3.582 -0.279 3.123 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD3 . . . . . . . . . c25814_2n7o 1 . 1 . 19 . 1 1 2 NLE HE1 H -2.871 0.632 6.007 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE1 . . . . . . . . . c25814_2n7o 1 . 1 . 20 . 1 1 2 NLE HE2 H -3.076 1.730 4.624 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE2 . . . . . . . . . c25814_2n7o 1 . 1 . 21 . 1 1 2 NLE HE3 H -4.462 0.791 5.222 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE3 . . . . . . . . . c25814_2n7o 1 . 1 . 22 . 1 1 2 NLE HG2 H -1.154 0.562 3.503 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG2 . . . . . . . . . c25814_2n7o 1 . 1 . 23 . 1 1 2 NLE HG3 H -0.979 -0.641 4.747 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG3 . . . . . . . . . c25814_2n7o 1 . 1 . 24 . 1 1 2 NLE N N 0.946 -2.419 3.676 . . . 1.0 . . . . . . . . . . . . A . 4 NLE N . . . . . . . . . c25814_2n7o 1 . 1 . 25 . 1 1 2 NLE O O 1.682 0.374 2.895 . . . 1.0 . . . . . . . . . . . . A . 4 NLE O . . . . . . . . . c25814_2n7o 1 . 1 . 26 . 1 1 3 ASP C C 1.374 2.160 -0.245 . . . 1.0 . . . . . . . . . . . . A . 5 ASP C . . . . . . . . . c25814_2n7o 1 . 1 . 27 . 1 1 3 ASP CA C 2.181 0.871 0.162 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CA . . . . . . . . . c25814_2n7o 1 . 1 . 28 . 1 1 3 ASP CB C 2.897 0.273 -1.075 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CB . . . . . . . . . c25814_2n7o 1 . 1 . 29 . 1 1 3 ASP CG C 4.015 -0.749 -0.794 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CG . . . . . . . . . c25814_2n7o 1 . 1 . 30 . 1 1 3 ASP H H 0.720 -0.791 0.154 . . . 1.0 . . . . . . . . . . . . A . 5 ASP H . . . . . . . . . c25814_2n7o 1 . 1 . 31 . 1 1 3 ASP HA H 2.961 1.143 0.899 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HA . . . . . . . . . c25814_2n7o 1 . 1 . 32 . 1 1 3 ASP HB2 H 2.143 -0.123 -1.783 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB2 . . . . . . . . . c25814_2n7o 1 . 1 . 33 . 1 1 3 ASP HB3 H 3.383 1.097 -1.623 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB3 . . . . . . . . . c25814_2n7o 1 . 1 . 34 . 1 1 3 ASP N N 1.309 -0.185 0.744 . . . 1.0 . . . . . . . . . . . . A . 5 ASP N . . . . . . . . . c25814_2n7o 1 . 1 . 35 . 1 1 3 ASP O O 0.319 2.009 -0.875 . . . 1.0 . . . . . . . . . . . . A . 5 ASP O . . . . . . . . . c25814_2n7o 1 . 1 . 36 . 1 1 3 ASP OD1 O 4.865 -0.515 0.066 . . . 1.0 . . . . . . . . . . . . A . 5 ASP OD1 . . . . . . . . . c25814_2n7o 1 . 1 . 37 . 1 1 4 PRO C C 0.845 4.901 -1.856 . . . 1.0 . . . . . . . . . . . . A . 6 PRO C . . . . . . . . . c25814_2n7o 1 . 1 . 38 . 1 1 4 PRO CA C 1.032 4.652 -0.311 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CA . . . . . . . . . c25814_2n7o 1 . 1 . 39 . 1 1 4 PRO CB C 1.802 5.771 0.420 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CB . . . . . . . . . c25814_2n7o 1 . 1 . 40 . 1 1 4 PRO CD C 3.007 3.727 0.850 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CD . . . . . . . . . c25814_2n7o 1 . 1 . 41 . 1 1 4 PRO CG C 3.214 5.223 0.623 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CG . . . . . . . . . c25814_2n7o 1 . 1 . 42 . 1 1 4 PRO HA H 0.044 4.571 0.171 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HA . . . . . . . . . c25814_2n7o 1 . 1 . 43 . 1 1 4 PRO HB2 H 1.798 6.736 -0.121 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 1 . 44 . 1 1 4 PRO HB3 H 1.332 5.967 1.404 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 1 . 45 . 1 1 4 PRO HD2 H 3.897 3.152 0.534 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 1 . 46 . 1 1 4 PRO HD3 H 2.816 3.507 1.922 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 1 . 47 . 1 1 4 PRO HG2 H 3.818 5.387 -0.292 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 1 . 48 . 1 1 4 PRO HG3 H 3.751 5.713 1.457 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 1 . 49 . 1 1 4 PRO N N 1.804 3.427 0.052 . . . 1.0 . . . . . . . . . . . . A . 6 PRO N . . . . . . . . . c25814_2n7o 1 . 1 . 50 . 1 1 4 PRO O O 1.802 4.671 -2.605 . . . 1.0 . . . . . . . . . . . . A . 6 PRO O . . . . . . . . . c25814_2n7o 1 . 1 . 51 . 1 1 5 PRO C C -2.539 4.864 -0.955 . . . 1.0 . . . . . . . . . . . . A . 7 PRO C . . . . . . . . . c25814_2n7o 1 . 1 . 52 . 1 1 5 PRO CA C -1.495 5.862 -1.584 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CA . . . . . . . . . c25814_2n7o 1 . 1 . 53 . 1 1 5 PRO CB C -2.131 6.801 -2.635 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CB . . . . . . . . . c25814_2n7o 1 . 1 . 54 . 1 1 5 PRO CD C -0.511 5.508 -3.845 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CD . . . . . . . . . c25814_2n7o 1 . 1 . 55 . 1 1 5 PRO CG C -1.908 6.110 -3.981 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CG . . . . . . . . . c25814_2n7o 1 . 1 . 56 . 1 1 5 PRO HA H -1.129 6.488 -0.748 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HA . . . . . . . . . c25814_2n7o 1 . 1 . 57 . 1 1 5 PRO HB2 H -3.200 7.020 -2.447 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 1 . 58 . 1 1 5 PRO HB3 H -1.616 7.781 -2.625 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 1 . 59 . 1 1 5 PRO HD2 H -0.419 4.549 -4.392 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 1 . 60 . 1 1 5 PRO HD3 H 0.260 6.195 -4.247 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 1 . 61 . 1 1 5 PRO HG2 H -2.655 5.305 -4.131 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 1 . 62 . 1 1 5 PRO HG3 H -1.992 6.799 -4.841 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 1 . 63 . 1 1 5 PRO N N -0.342 5.330 -2.386 . . . 1.0 . . . . . . . . . . . . A . 7 PRO N . . . . . . . . . c25814_2n7o 1 . 1 . 64 . 1 1 5 PRO O O -3.627 5.290 -0.562 . . . 1.0 . . . . . . . . . . . . A . 7 PRO O . . . . . . . . . c25814_2n7o 1 . 1 . 65 . 1 1 6 . C C -3.301 1.324 -1.104 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 C . . . . . . . . . c25814_2n7o 1 . 1 . 66 . 1 1 6 . CA C -3.071 2.546 -0.158 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CA . . . . . . . . . c25814_2n7o 1 . 1 . 67 . 1 1 6 . CB C -2.481 2.063 1.200 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CB . . . . . . . . . c25814_2n7o 1 . 1 . 68 . 1 1 6 . CD1 C -0.590 3.040 2.562 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD1 . . . . . . . . . c25814_2n7o 1 . 1 . 69 . 1 1 6 . CD2 C -2.764 4.056 2.735 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD2 . . . . . . . . . c25814_2n7o 1 . 1 . 70 . 1 1 6 . CE1 C -0.058 3.957 3.455 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE1 . . . . . . . . . c25814_2n7o 1 . 1 . 71 . 1 1 6 . CE2 C -2.263 5.003 3.629 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE2 . . . . . . . . . c25814_2n7o 1 . 1 . 72 . 1 1 6 . CE3 C -3.073 6.001 4.173 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE3 . . . . . . . . . c25814_2n7o 1 . 1 . 73 . 1 1 6 . CE4 C -2.534 6.930 5.060 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE4 . . . . . . . . . c25814_2n7o 1 . 1 . 74 . 1 1 6 . CG C -1.930 3.088 2.196 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CG . . . . . . . . . c25814_2n7o 1 . 1 . 75 . 1 1 6 . CZ1 C -0.873 4.949 3.996 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ1 . . . . . . . . . c25814_2n7o 1 . 1 . 76 . 1 1 6 . CZ2 C -0.360 5.887 4.886 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ2 . . . . . . . . . c25814_2n7o 1 . 1 . 77 . 1 1 6 . CZ3 C -1.187 6.874 5.414 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ3 . . . . . . . . . c25814_2n7o 1 . 1 . 78 . 1 1 6 . H H -1.225 3.353 -1.007 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 H . . . . . . . . . c25814_2n7o 1 . 1 . 79 . 1 1 6 . HA H -4.061 2.974 0.073 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HA . . . . . . . . . c25814_2n7o 1 . 1 . 80 . 1 1 6 . HB1 H -1.701 1.305 1.019 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB1 . . . . . . . . . c25814_2n7o 1 . 1 . 81 . 1 1 6 . HB2 H -3.273 1.498 1.709 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB2 . . . . . . . . . c25814_2n7o 1 . 1 . 82 . 1 1 6 . HD1 H 0.036 2.278 2.138 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD1 . . . . . . . . . c25814_2n7o 1 . 1 . 83 . 1 1 6 . HD2 H -3.789 4.023 2.411 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD2 . . . . . . . . . c25814_2n7o 1 . 1 . 84 . 1 1 6 . HE1 H 0.990 3.884 3.716 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE1 . . . . . . . . . c25814_2n7o 1 . 1 . 85 . 1 1 6 . HE3 H -4.120 6.068 3.913 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE3 . . . . . . . . . c25814_2n7o 1 . 1 . 86 . 1 1 6 . HE4 H -3.166 7.702 5.478 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE4 . . . . . . . . . c25814_2n7o 1 . 1 . 87 . 1 1 6 . HZ2 H 0.685 5.841 5.162 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ2 . . . . . . . . . c25814_2n7o 1 . 1 . 88 . 1 1 6 . HZ23 H -0.784 7.600 6.106 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ23 . . . . . . . . . c25814_2n7o 1 . 1 . 89 . 1 1 6 . N N -2.207 3.572 -0.809 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 N . . . . . . . . . c25814_2n7o 1 . 1 . 90 . 1 1 6 . O O -4.440 0.938 -1.377 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 O . . . . . . . . . c25814_2n7o 1 . 1 . 91 . 1 1 7 ARG C C -1.689 -1.708 -1.518 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . c25814_2n7o 1 . 1 . 92 . 1 1 7 ARG CA C -2.192 -0.518 -2.392 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . c25814_2n7o 1 . 1 . 93 . 1 1 7 ARG CB C -1.242 -0.285 -3.594 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . c25814_2n7o 1 . 1 . 94 . 1 1 7 ARG CD C -0.507 1.232 -5.541 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . c25814_2n7o 1 . 1 . 95 . 1 1 7 ARG CG C -1.634 0.860 -4.565 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . c25814_2n7o 1 . 1 . 96 . 1 1 7 ARG CZ C -0.171 3.124 -7.146 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . c25814_2n7o 1 . 1 . 97 . 1 1 7 ARG H H -1.323 1.175 -1.271 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . c25814_2n7o 1 . 1 . 98 . 1 1 7 ARG HA H -3.209 -0.730 -2.782 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . c25814_2n7o 1 . 1 . 99 . 1 1 7 ARG HB2 H -0.223 -0.117 -3.198 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . c25814_2n7o 1 . 1 . 100 . 1 1 7 ARG HB3 H -1.163 -1.224 -4.171 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . c25814_2n7o 1 . 1 . 101 . 1 1 7 ARG HD2 H 0.407 1.495 -4.970 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . c25814_2n7o 1 . 1 . 102 . 1 1 7 ARG HD3 H -0.248 0.370 -6.187 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . c25814_2n7o 1 . 1 . 103 . 1 1 7 ARG HG2 H -2.551 0.591 -5.125 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . c25814_2n7o 1 . 1 . 104 . 1 1 7 ARG HG3 H -1.907 1.769 -3.991 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . c25814_2n7o 1 . 1 . 105 . 1 1 7 ARG HH11 H 1.485 2.156 -6.754 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . c25814_2n7o 1 . 1 . 106 . 1 1 7 ARG HH12 H 1.610 3.578 -7.918 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . c25814_2n7o 1 . 1 . 107 . 1 1 7 ARG HH21 H -1.737 4.143 -7.628 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . c25814_2n7o 1 . 1 . 108 . 1 1 7 ARG HH22 H -0.142 4.663 -8.405 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . c25814_2n7o 1 . 1 . 109 . 1 1 7 ARG N N -2.196 0.701 -1.552 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . c25814_2n7o 1 . 1 . 110 . 1 1 7 ARG NE N -0.954 2.380 -6.370 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . c25814_2n7o 1 . 1 . 111 . 1 1 7 ARG NH1 N 1.116 2.941 -7.293 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . c25814_2n7o 1 . 1 . 112 . 1 1 7 ARG NH2 N -0.730 4.093 -7.796 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . c25814_2n7o 1 . 1 . 113 . 1 1 7 ARG O O -0.680 -1.612 -0.806 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . c25814_2n7o 1 . 1 . 114 . 1 1 8 TRP C C -0.934 -4.882 -1.387 . . . 1.0 . . . . . . . . . . . . A . 10 TRP C . . . . . . . . . c25814_2n7o 1 . 1 . 115 . 1 1 8 TRP CA C -2.065 -4.022 -0.735 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CA . . . . . . . . . c25814_2n7o 1 . 1 . 116 . 1 1 8 TRP CB C -3.372 -4.799 -0.461 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CB . . . . . . . . . c25814_2n7o 1 . 1 . 117 . 1 1 8 TRP CD1 C -2.963 -7.288 0.140 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD1 . . . . . . . . . c25814_2n7o 1 . 1 . 118 . 1 1 8 TRP CD2 C -3.073 -5.930 1.896 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD2 . . . . . . . . . c25814_2n7o 1 . 1 . 119 . 1 1 8 TRP CE2 C -2.752 -7.240 2.331 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE2 . . . . . . . . . c25814_2n7o 1 . 1 . 120 . 1 1 8 TRP CE3 C -3.136 -4.858 2.822 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE3 . . . . . . . . . c25814_2n7o 1 . 1 . 121 . 1 1 8 TRP CG C -3.203 -5.959 0.521 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CG . . . . . . . . . c25814_2n7o 1 . 1 . 122 . 1 1 8 TRP CH2 C -2.560 -6.422 4.599 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CH2 . . . . . . . . . c25814_2n7o 1 . 1 . 123 . 1 1 8 TRP CZ2 C -2.489 -7.488 3.699 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ2 . . . . . . . . . c25814_2n7o 1 . 1 . 124 . 1 1 8 TRP CZ3 C -2.879 -5.127 4.167 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ3 . . . . . . . . . c25814_2n7o 1 . 1 . 125 . 1 1 8 TRP H H -2.962 -2.953 -2.417 . . . 1.0 . . . . . . . . . . . . A . 10 TRP H . . . . . . . . . c25814_2n7o 1 . 1 . 126 . 1 1 8 TRP HA H -1.729 -3.649 0.256 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HA . . . . . . . . . c25814_2n7o 1 . 1 . 127 . 1 1 8 TRP HB2 H -4.134 -4.113 -0.053 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB2 . . . . . . . . . c25814_2n7o 1 . 1 . 128 . 1 1 8 TRP HB3 H -3.788 -5.175 -1.412 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB3 . . . . . . . . . c25814_2n7o 1 . 1 . 129 . 1 1 8 TRP HD1 H -2.908 -7.585 -0.899 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HD1 . . . . . . . . . c25814_2n7o 1 . 1 . 130 . 1 1 8 TRP HE1 H -2.438 -9.106 1.262 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE1 . . . . . . . . . c25814_2n7o 1 . 1 . 131 . 1 1 8 TRP HE3 H -3.371 -3.855 2.493 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE3 . . . . . . . . . c25814_2n7o 1 . 1 . 132 . 1 1 8 TRP HH2 H -2.361 -6.598 5.647 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HH2 . . . . . . . . . c25814_2n7o 1 . 1 . 133 . 1 1 8 TRP HZ2 H -2.230 -8.479 4.038 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ2 . . . . . . . . . c25814_2n7o 1 . 1 . 134 . 1 1 8 TRP HZ3 H -2.922 -4.322 4.887 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ3 . . . . . . . . . c25814_2n7o 1 . 1 . 135 . 1 1 8 TRP N N -2.393 -2.847 -1.575 . . . 1.0 . . . . . . . . . . . . A . 10 TRP N . . . . . . . . . c25814_2n7o 1 . 1 . 136 . 1 1 8 TRP NE1 N -2.685 -8.110 1.251 . . . 1.0 . . . . . . . . . . . . A . 10 TRP NE1 . . . . . . . . . c25814_2n7o 1 . 1 . 137 . 1 1 8 TRP O O -1.010 -5.307 -2.543 . . . 1.0 . . . . . . . . . . . . A . 10 TRP O . . . . . . . . . c25814_2n7o 1 . 1 . 138 . 1 1 9 LYS C C 1.527 -7.236 -0.681 . . . 1.0 . . . . . . . . . . . . A . 11 LYS C . . . . . . . . . c25814_2n7o 1 . 1 . 139 . 1 1 9 LYS CA C 1.381 -5.724 -1.052 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CA . . . . . . . . . c25814_2n7o 1 . 1 . 140 . 1 1 9 LYS CB C 2.494 -4.791 -0.501 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CB . . . . . . . . . c25814_2n7o 1 . 1 . 141 . 1 1 9 LYS CD C 4.969 -4.035 -0.640 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CD . . . . . . . . . c25814_2n7o 1 . 1 . 142 . 1 1 9 LYS CE C 5.159 -2.809 -1.563 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CE . . . . . . . . . c25814_2n7o 1 . 1 . 143 . 1 1 9 LYS CG C 3.900 -5.071 -1.062 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CG . . . . . . . . . c25814_2n7o 1 . 1 . 144 . 1 1 9 LYS H H 0.022 -4.647 0.313 . . . 1.0 . . . . . . . . . . . . A . 11 LYS H . . . . . . . . . c25814_2n7o 1 . 1 . 145 . 1 1 9 LYS HA H 1.436 -5.677 -2.160 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HA . . . . . . . . . c25814_2n7o 1 . 1 . 146 . 1 1 9 LYS HB2 H 2.240 -3.736 -0.726 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB2 . . . . . . . . . c25814_2n7o 1 . 1 . 147 . 1 1 9 LYS HB3 H 2.526 -4.854 0.603 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB3 . . . . . . . . . c25814_2n7o 1 . 1 . 148 . 1 1 9 LYS HD2 H 4.813 -3.702 0.403 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD2 . . . . . . . . . c25814_2n7o 1 . 1 . 149 . 1 1 9 LYS HD3 H 5.943 -4.561 -0.609 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD3 . . . . . . . . . c25814_2n7o 1 . 1 . 150 . 1 1 9 LYS HE2 H 6.105 -2.298 -1.291 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE2 . . . . . . . . . c25814_2n7o 1 . 1 . 151 . 1 1 9 LYS HE3 H 5.332 -3.155 -2.600 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE3 . . . . . . . . . c25814_2n7o 1 . 1 . 152 . 1 1 9 LYS HG2 H 4.206 -6.073 -0.710 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG2 . . . . . . . . . c25814_2n7o 1 . 1 . 153 . 1 1 9 LYS HG3 H 3.853 -5.154 -2.163 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG3 . . . . . . . . . c25814_2n7o 1 . 1 . 154 . 1 1 9 LYS HZ1 H 3.254 -1.906 -2.227 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ1 . . . . . . . . . c25814_2n7o 1 . 1 . 155 . 1 1 9 LYS N N 0.110 -5.112 -0.590 . . . 1.0 . . . . . . . . . . . . A . 11 LYS N . . . . . . . . . c25814_2n7o 1 . 1 . 156 . 1 1 9 LYS NZ N 4.032 -1.843 -1.565 . . . 1.0 . . . . . . . . . . . . A . 11 LYS NZ . . . . . . . . . c25814_2n7o 1 . 1 . 157 . 1 1 9 LYS O O 1.824 -8.070 -1.533 . . . 1.0 . . . . . . . . . . . . A . 11 LYS O . . . . . . . . . c25814_2n7o 1 . 1 . 158 . 1 1 10 NH2 HN1 H 0.994 -7.010 1.240 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN1 . . . . . . . . . c25814_2n7o 1 . 1 . 159 . 1 1 10 NH2 HN2 H 1.439 -8.693 0.642 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN2 . . . . . . . . . c25814_2n7o 1 . 1 . 160 . 1 1 10 NH2 N N 1.363 -7.675 0.556 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 N . . . . . . . . . c25814_2n7o 1 . 2 . 161 . 1 1 1 ACE C C 2.189 -2.941 3.895 . . . 1.0 . . . . . . . . . . . . A . 3 ACE C . . . . . . . . . c25814_2n7o 1 . 2 . 162 . 1 1 1 ACE CH3 C 2.519 -3.572 5.234 . . . 1.0 . . . . . . . . . . . . A . 3 ACE CH3 . . . . . . . . . c25814_2n7o 1 . 2 . 163 . 1 1 1 ACE H1 H 1.778 -4.344 5.511 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H1 . . . . . . . . . c25814_2n7o 1 . 2 . 164 . 1 1 1 ACE H2 H 3.508 -4.065 5.195 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H2 . . . . . . . . . c25814_2n7o 1 . 2 . 165 . 1 1 1 ACE H3 H 2.558 -2.816 6.038 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H3 . . . . . . . . . c25814_2n7o 1 . 2 . 166 . 1 1 1 ACE O O 2.975 -3.014 2.955 . . . 1.0 . . . . . . . . . . . . A . 3 ACE O . . . . . . . . . c25814_2n7o 1 . 2 . 167 . 1 1 2 NLE C C 1.251 -0.415 2.106 . . . 1.0 . . . . . . . . . . . . A . 4 NLE C . . . . . . . . . c25814_2n7o 1 . 2 . 168 . 1 1 2 NLE CA C 0.479 -1.688 2.599 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CA . . . . . . . . . c25814_2n7o 1 . 2 . 169 . 1 1 2 NLE CB C -1.046 -1.465 2.798 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CB . . . . . . . . . c25814_2n7o 1 . 2 . 170 . 1 1 2 NLE CD C -3.025 -0.406 4.058 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CD . . . . . . . . . c25814_2n7o 1 . 2 . 171 . 1 1 2 NLE CE C -3.439 0.712 5.024 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CE . . . . . . . . . c25814_2n7o 1 . 2 . 172 . 1 1 2 NLE CG C -1.499 -0.446 3.871 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CG . . . . . . . . . c25814_2n7o 1 . 2 . 173 . 1 1 2 NLE H H 0.478 -2.325 4.707 . . . 1.0 . . . . . . . . . . . . A . 4 NLE H . . . . . . . . . c25814_2n7o 1 . 2 . 174 . 1 1 2 NLE HA H 0.568 -2.449 1.795 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HA . . . . . . . . . c25814_2n7o 1 . 2 . 175 . 1 1 2 NLE HB2 H -1.509 -2.444 3.005 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB2 . . . . . . . . . c25814_2n7o 1 . 2 . 176 . 1 1 2 NLE HB3 H -1.484 -1.163 1.830 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB3 . . . . . . . . . c25814_2n7o 1 . 2 . 177 . 1 1 2 NLE HD2 H -3.388 -1.381 4.437 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD2 . . . . . . . . . c25814_2n7o 1 . 2 . 178 . 1 1 2 NLE HD3 H -3.531 -0.259 3.086 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD3 . . . . . . . . . c25814_2n7o 1 . 2 . 179 . 1 1 2 NLE HE1 H -2.998 0.572 6.028 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE1 . . . . . . . . . c25814_2n7o 1 . 2 . 180 . 1 1 2 NLE HE2 H -3.117 1.707 4.662 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE2 . . . . . . . . . c25814_2n7o 1 . 2 . 181 . 1 1 2 NLE HE3 H -4.536 0.752 5.149 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE3 . . . . . . . . . c25814_2n7o 1 . 2 . 182 . 1 1 2 NLE HG2 H -1.126 0.554 3.599 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG2 . . . . . . . . . c25814_2n7o 1 . 2 . 183 . 1 1 2 NLE HG3 H -1.025 -0.655 4.845 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG3 . . . . . . . . . c25814_2n7o 1 . 2 . 184 . 1 1 2 NLE N N 1.009 -2.326 3.834 . . . 1.0 . . . . . . . . . . . . A . 4 NLE N . . . . . . . . . c25814_2n7o 1 . 2 . 185 . 1 1 2 NLE O O 1.757 0.389 2.896 . . . 1.0 . . . . . . . . . . . . A . 4 NLE O . . . . . . . . . c25814_2n7o 1 . 2 . 186 . 1 1 3 ASP C C 1.379 2.067 -0.289 . . . 1.0 . . . . . . . . . . . . A . 5 ASP C . . . . . . . . . c25814_2n7o 1 . 2 . 187 . 1 1 3 ASP CA C 2.190 0.784 0.132 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CA . . . . . . . . . c25814_2n7o 1 . 2 . 188 . 1 1 3 ASP CB C 2.878 0.146 -1.103 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CB . . . . . . . . . c25814_2n7o 1 . 2 . 189 . 1 1 3 ASP CG C 4.095 -0.734 -0.792 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CG . . . . . . . . . c25814_2n7o 1 . 2 . 190 . 1 1 3 ASP H H 0.696 -0.846 0.229 . . . 1.0 . . . . . . . . . . . . A . 5 ASP H . . . . . . . . . c25814_2n7o 1 . 2 . 191 . 1 1 3 ASP HA H 2.992 1.073 0.839 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HA . . . . . . . . . c25814_2n7o 1 . 2 . 192 . 1 1 3 ASP HB2 H 2.137 -0.371 -1.741 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB2 . . . . . . . . . c25814_2n7o 1 . 2 . 193 . 1 1 3 ASP HB3 H 3.264 0.959 -1.742 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB3 . . . . . . . . . c25814_2n7o 1 . 2 . 194 . 1 1 3 ASP N N 1.340 -0.254 0.777 . . . 1.0 . . . . . . . . . . . . A . 5 ASP N . . . . . . . . . c25814_2n7o 1 . 2 . 195 . 1 1 3 ASP O O 0.334 1.914 -0.938 . . . 1.0 . . . . . . . . . . . . A . 5 ASP O . . . . . . . . . c25814_2n7o 1 . 2 . 196 . 1 1 3 ASP OD1 O 5.142 -0.205 -0.416 . . . 1.0 . . . . . . . . . . . . A . 5 ASP OD1 . . . . . . . . . c25814_2n7o 1 . 2 . 197 . 1 1 4 PRO C C 0.854 4.901 -1.822 . . . 1.0 . . . . . . . . . . . . A . 6 PRO C . . . . . . . . . c25814_2n7o 1 . 2 . 198 . 1 1 4 PRO CA C 1.006 4.557 -0.294 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CA . . . . . . . . . c25814_2n7o 1 . 2 . 199 . 1 1 4 PRO CB C 1.721 5.653 0.520 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CB . . . . . . . . . c25814_2n7o 1 . 2 . 200 . 1 1 4 PRO CD C 2.984 3.629 0.854 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CD . . . . . . . . . c25814_2n7o 1 . 2 . 201 . 1 1 4 PRO CG C 3.149 5.141 0.716 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CG . . . . . . . . . c25814_2n7o 1 . 2 . 202 . 1 1 4 PRO HA H 0.005 4.421 0.148 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HA . . . . . . . . . c25814_2n7o 1 . 2 . 203 . 1 1 4 PRO HB2 H 1.695 6.650 0.041 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 2 . 204 . 1 1 4 PRO HB3 H 1.228 5.772 1.505 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 2 . 205 . 1 1 4 PRO HD2 H 3.892 3.099 0.512 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 2 . 206 . 1 1 4 PRO HD3 H 2.791 3.340 1.907 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 2 . 207 . 1 1 4 PRO HG2 H 3.762 5.376 -0.177 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 2 . 208 . 1 1 4 PRO HG3 H 3.654 5.597 1.588 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 2 . 209 . 1 1 4 PRO N N 1.799 3.335 0.026 . . . 1.0 . . . . . . . . . . . . A . 6 PRO N . . . . . . . . . c25814_2n7o 1 . 2 . 210 . 1 1 4 PRO O O 1.815 4.692 -2.571 . . . 1.0 . . . . . . . . . . . . A . 6 PRO O . . . . . . . . . c25814_2n7o 1 . 2 . 211 . 1 1 5 PRO C C -2.543 4.838 -1.011 . . . 1.0 . . . . . . . . . . . . A . 7 PRO C . . . . . . . . . c25814_2n7o 1 . 2 . 212 . 1 1 5 PRO CA C -1.474 5.878 -1.519 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CA . . . . . . . . . c25814_2n7o 1 . 2 . 213 . 1 1 5 PRO CB C -2.072 6.928 -2.482 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CB . . . . . . . . . c25814_2n7o 1 . 2 . 214 . 1 1 5 PRO CD C -0.429 5.748 -3.773 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CD . . . . . . . . . c25814_2n7o 1 . 2 . 215 . 1 1 5 PRO CG C -1.815 6.378 -3.887 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CG . . . . . . . . . c25814_2n7o 1 . 2 . 216 . 1 1 5 PRO HA H -1.121 6.416 -0.618 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HA . . . . . . . . . c25814_2n7o 1 . 2 . 217 . 1 1 5 PRO HB2 H -3.145 7.138 -2.303 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 2 . 218 . 1 1 5 PRO HB3 H -1.550 7.897 -2.358 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 2 . 219 . 1 1 5 PRO HD2 H -0.322 4.856 -4.421 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 2 . 220 . 1 1 5 PRO HD3 H 0.361 6.469 -4.068 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 2 . 221 . 1 1 5 PRO HG2 H -2.568 5.605 -4.140 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 2 . 222 . 1 1 5 PRO HG3 H -1.868 7.155 -4.672 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 2 . 223 . 1 1 5 PRO N N -0.310 5.408 -2.339 . . . 1.0 . . . . . . . . . . . . A . 7 PRO N . . . . . . . . . c25814_2n7o 1 . 2 . 224 . 1 1 5 PRO O O -3.633 5.245 -0.604 . . . 1.0 . . . . . . . . . . . . A . 7 PRO O . . . . . . . . . c25814_2n7o 1 . 2 . 225 . 1 1 6 . C C -3.374 1.293 -1.327 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 C . . . . . . . . . c25814_2n7o 1 . 2 . 226 . 1 1 6 . CA C -3.094 2.485 -0.357 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CA . . . . . . . . . c25814_2n7o 1 . 2 . 227 . 1 1 6 . CB C -2.487 1.939 0.970 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CB . . . . . . . . . c25814_2n7o 1 . 2 . 228 . 1 1 6 . CD1 C -0.663 2.892 2.439 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD1 . . . . . . . . . c25814_2n7o 1 . 2 . 229 . 1 1 6 . CD2 C -2.855 3.870 2.573 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD2 . . . . . . . . . c25814_2n7o 1 . 2 . 230 . 1 1 6 . CE1 C -0.167 3.800 3.361 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE1 . . . . . . . . . c25814_2n7o 1 . 2 . 231 . 1 1 6 . CE2 C -2.391 4.812 3.493 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE2 . . . . . . . . . c25814_2n7o 1 . 2 . 232 . 1 1 6 . CE3 C -3.227 5.793 4.027 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE3 . . . . . . . . . c25814_2n7o 1 . 2 . 233 . 1 1 6 . CE4 C -2.721 6.725 4.931 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE4 . . . . . . . . . c25814_2n7o 1 . 2 . 234 . 1 1 6 . CG C -1.991 2.929 2.031 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CG . . . . . . . . . c25814_2n7o 1 . 2 . 235 . 1 1 6 . CZ1 C -1.007 4.776 3.890 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ1 . . . . . . . . . c25814_2n7o 1 . 2 . 236 . 1 1 6 . CZ2 C -0.526 5.721 4.791 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ2 . . . . . . . . . c25814_2n7o 1 . 2 . 237 . 1 1 6 . CZ3 C -1.381 6.691 5.309 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ3 . . . . . . . . . c25814_2n7o 1 . 2 . 238 . 1 1 6 . H H -1.243 3.323 -1.155 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 H . . . . . . . . . c25814_2n7o 1 . 2 . 239 . 1 1 6 . HA H -4.075 2.911 -0.088 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HA . . . . . . . . . c25814_2n7o 1 . 2 . 240 . 1 1 6 . HB1 H -1.674 1.232 0.738 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB1 . . . . . . . . . c25814_2n7o 1 . 2 . 241 . 1 1 6 . HB2 H -3.253 1.307 1.441 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB2 . . . . . . . . . c25814_2n7o 1 . 2 . 242 . 1 1 6 . HD1 H -0.016 2.147 2.019 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD1 . . . . . . . . . c25814_2n7o 1 . 2 . 243 . 1 1 6 . HD2 H -3.870 3.832 2.220 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD2 . . . . . . . . . c25814_2n7o 1 . 2 . 244 . 1 1 6 . HE1 H 0.875 3.738 3.644 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE1 . . . . . . . . . c25814_2n7o 1 . 2 . 245 . 1 1 6 . HE3 H -4.270 5.846 3.744 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE3 . . . . . . . . . c25814_2n7o 1 . 2 . 246 . 1 1 6 . HE4 H -3.374 7.484 5.338 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE4 . . . . . . . . . c25814_2n7o 1 . 2 . 247 . 1 1 6 . HZ2 H 0.517 5.700 5.078 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ2 . . . . . . . . . c25814_2n7o 1 . 2 . 248 . 1 1 6 . HZ23 H -1.002 7.422 6.007 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ23 . . . . . . . . . c25814_2n7o 1 . 2 . 249 . 1 1 6 . N N -2.228 3.532 -0.969 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 N . . . . . . . . . c25814_2n7o 1 . 2 . 250 . 1 1 6 . O O -4.520 0.864 -1.468 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 O . . . . . . . . . c25814_2n7o 1 . 2 . 251 . 1 1 7 ARG C C -1.800 -1.683 -1.393 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . c25814_2n7o 1 . 2 . 252 . 1 1 7 ARG CA C -2.334 -0.675 -2.453 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . c25814_2n7o 1 . 2 . 253 . 1 1 7 ARG CB C -1.474 -0.730 -3.746 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . c25814_2n7o 1 . 2 . 254 . 1 1 7 ARG CD C -2.882 -1.418 -5.846 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . c25814_2n7o 1 . 2 . 255 . 1 1 7 ARG CG C -2.213 -0.283 -5.036 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . c25814_2n7o 1 . 2 . 256 . 1 1 7 ARG CZ C -4.005 -3.301 -4.606 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . c25814_2n7o 1 . 2 . 257 . 1 1 7 ARG H H -1.425 1.149 -1.607 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . c25814_2n7o 1 . 2 . 258 . 1 1 7 ARG HA H -3.376 -0.956 -2.713 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . c25814_2n7o 1 . 2 . 259 . 1 1 7 ARG HB2 H -0.553 -0.138 -3.600 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . c25814_2n7o 1 . 2 . 260 . 1 1 7 ARG HB3 H -1.092 -1.755 -3.904 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . c25814_2n7o 1 . 2 . 261 . 1 1 7 ARG HD2 H -3.293 -0.986 -6.779 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . c25814_2n7o 1 . 2 . 262 . 1 1 7 ARG HD3 H -2.122 -2.139 -6.203 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . c25814_2n7o 1 . 2 . 263 . 1 1 7 ARG HG2 H -2.957 0.505 -4.805 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . c25814_2n7o 1 . 2 . 264 . 1 1 7 ARG HG3 H -1.483 0.219 -5.700 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . c25814_2n7o 1 . 2 . 265 . 1 1 7 ARG HH11 H -2.166 -3.748 -5.119 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . c25814_2n7o 1 . 2 . 266 . 1 1 7 ARG HH12 H -3.108 -5.043 -4.217 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . c25814_2n7o 1 . 2 . 267 . 1 1 7 ARG HH21 H -5.829 -2.996 -4.065 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . c25814_2n7o 1 . 2 . 268 . 1 1 7 ARG HH22 H -5.116 -4.649 -3.651 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . c25814_2n7o 1 . 2 . 269 . 1 1 7 ARG N N -2.307 0.705 -1.904 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . c25814_2n7o 1 . 2 . 270 . 1 1 7 ARG NE N -4.010 -2.074 -5.128 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . c25814_2n7o 1 . 2 . 271 . 1 1 7 ARG NH1 N -2.985 -4.119 -4.636 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . c25814_2n7o 1 . 2 . 272 . 1 1 7 ARG NH2 N -5.087 -3.697 -4.018 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . c25814_2n7o 1 . 2 . 273 . 1 1 7 ARG O O -0.854 -1.412 -0.642 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . c25814_2n7o 1 . 2 . 274 . 1 1 8 TRP C C -0.684 -4.693 -1.036 . . . 1.0 . . . . . . . . . . . . A . 10 TRP C . . . . . . . . . c25814_2n7o 1 . 2 . 275 . 1 1 8 TRP CA C -1.949 -3.971 -0.467 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CA . . . . . . . . . c25814_2n7o 1 . 2 . 276 . 1 1 8 TRP CB C -3.167 -4.898 -0.222 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CB . . . . . . . . . c25814_2n7o 1 . 2 . 277 . 1 1 8 TRP CD1 C -2.511 -7.348 0.321 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD1 . . . . . . . . . c25814_2n7o 1 . 2 . 278 . 1 1 8 TRP CD2 C -2.696 -6.032 2.105 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD2 . . . . . . . . . c25814_2n7o 1 . 2 . 279 . 1 1 8 TRP CE2 C -2.192 -7.298 2.497 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE2 . . . . . . . . . c25814_2n7o 1 . 2 . 280 . 1 1 8 TRP CE3 C -2.828 -4.984 3.051 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE3 . . . . . . . . . c25814_2n7o 1 . 2 . 281 . 1 1 8 TRP CG C -2.883 -6.058 0.737 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CG . . . . . . . . . c25814_2n7o 1 . 2 . 282 . 1 1 8 TRP CH2 C -1.937 -6.476 4.758 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CH2 . . . . . . . . . c25814_2n7o 1 . 2 . 283 . 1 1 8 TRP CZ2 C -1.799 -7.518 3.837 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ2 . . . . . . . . . c25814_2n7o 1 . 2 . 284 . 1 1 8 TRP CZ3 C -2.445 -5.230 4.371 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ3 . . . . . . . . . c25814_2n7o 1 . 2 . 285 . 1 1 8 TRP H H -2.885 -3.110 -2.238 . . . 1.0 . . . . . . . . . . . . A . 10 TRP H . . . . . . . . . c25814_2n7o 1 . 2 . 286 . 1 1 8 TRP HA H -1.703 -3.518 0.517 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HA . . . . . . . . . c25814_2n7o 1 . 2 . 287 . 1 1 8 TRP HB2 H -4.008 -4.312 0.185 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB2 . . . . . . . . . c25814_2n7o 1 . 2 . 288 . 1 1 8 TRP HB3 H -3.532 -5.302 -1.183 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB3 . . . . . . . . . c25814_2n7o 1 . 2 . 289 . 1 1 8 TRP HD1 H -2.449 -7.622 -0.723 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HD1 . . . . . . . . . c25814_2n7o 1 . 2 . 290 . 1 1 8 TRP HE1 H -1.676 -9.084 1.383 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE1 . . . . . . . . . c25814_2n7o 1 . 2 . 291 . 1 1 8 TRP HE3 H -3.210 -4.016 2.757 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE3 . . . . . . . . . c25814_2n7o 1 . 2 . 292 . 1 1 8 TRP HH2 H -1.640 -6.633 5.785 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HH2 . . . . . . . . . c25814_2n7o 1 . 2 . 293 . 1 1 8 TRP HZ2 H -1.384 -8.470 4.134 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ2 . . . . . . . . . c25814_2n7o 1 . 2 . 294 . 1 1 8 TRP HZ3 H -2.538 -4.442 5.105 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ3 . . . . . . . . . c25814_2n7o 1 . 2 . 295 . 1 1 8 TRP N N -2.391 -2.886 -1.370 . . . 1.0 . . . . . . . . . . . . A . 10 TRP N . . . . . . . . . c25814_2n7o 1 . 2 . 296 . 1 1 8 TRP NE1 N -2.082 -8.142 1.403 . . . 1.0 . . . . . . . . . . . . A . 10 TRP NE1 . . . . . . . . . c25814_2n7o 1 . 2 . 297 . 1 1 8 TRP O O -0.599 -5.058 -2.214 . . . 1.0 . . . . . . . . . . . . A . 10 TRP O . . . . . . . . . c25814_2n7o 1 . 2 . 298 . 1 1 9 LYS C C 1.442 -7.120 -0.301 . . . 1.0 . . . . . . . . . . . . A . 11 LYS C . . . . . . . . . c25814_2n7o 1 . 2 . 299 . 1 1 9 LYS CA C 1.568 -5.573 -0.464 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CA . . . . . . . . . c25814_2n7o 1 . 2 . 300 . 1 1 9 LYS CB C 2.584 -4.898 0.494 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CB . . . . . . . . . c25814_2n7o 1 . 2 . 301 . 1 1 9 LYS CD C 4.717 -4.468 -0.971 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CD . . . . . . . . . c25814_2n7o 1 . 2 . 302 . 1 1 9 LYS CE C 5.088 -2.985 -0.742 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CE . . . . . . . . . c25814_2n7o 1 . 2 . 303 . 1 1 9 LYS CG C 4.069 -5.202 0.229 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CG . . . . . . . . . c25814_2n7o 1 . 2 . 304 . 1 1 9 LYS H H -0.006 -4.792 0.828 . . . 1.0 . . . . . . . . . . . . A . 11 LYS H . . . . . . . . . c25814_2n7o 1 . 2 . 305 . 1 1 9 LYS HA H 1.868 -5.342 -1.508 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HA . . . . . . . . . c25814_2n7o 1 . 2 . 306 . 1 1 9 LYS HB2 H 2.459 -3.797 0.508 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB2 . . . . . . . . . c25814_2n7o 1 . 2 . 307 . 1 1 9 LYS HB3 H 2.356 -5.204 1.534 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB3 . . . . . . . . . c25814_2n7o 1 . 2 . 308 . 1 1 9 LYS HD2 H 5.659 -5.001 -1.199 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD2 . . . . . . . . . c25814_2n7o 1 . 2 . 309 . 1 1 9 LYS HD3 H 4.114 -4.588 -1.890 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD3 . . . . . . . . . c25814_2n7o 1 . 2 . 310 . 1 1 9 LYS HE2 H 5.505 -2.846 0.277 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE2 . . . . . . . . . c25814_2n7o 1 . 2 . 311 . 1 1 9 LYS HE3 H 5.917 -2.715 -1.427 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE3 . . . . . . . . . c25814_2n7o 1 . 2 . 312 . 1 1 9 LYS HG2 H 4.625 -4.963 1.153 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG2 . . . . . . . . . c25814_2n7o 1 . 2 . 313 . 1 1 9 LYS HG3 H 4.188 -6.296 0.111 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG3 . . . . . . . . . c25814_2n7o 1 . 2 . 314 . 1 1 9 LYS HZ1 H 3.022 -2.353 -1.240 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ1 . . . . . . . . . c25814_2n7o 1 . 2 . 315 . 1 1 9 LYS N N 0.283 -4.916 -0.142 . . . 1.0 . . . . . . . . . . . . A . 11 LYS N . . . . . . . . . c25814_2n7o 1 . 2 . 316 . 1 1 9 LYS NZ N 3.963 -2.052 -0.972 . . . 1.0 . . . . . . . . . . . . A . 11 LYS NZ . . . . . . . . . c25814_2n7o 1 . 2 . 317 . 1 1 9 LYS O O 1.763 -7.725 0.720 . . . 1.0 . . . . . . . . . . . . A . 11 LYS O . . . . . . . . . c25814_2n7o 1 . 2 . 318 . 1 1 10 NH2 HN1 H 0.657 -8.755 -0.952 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN1 . . . . . . . . . c25814_2n7o 1 . 2 . 319 . 1 1 10 NH2 HN2 H 0.462 -7.274 -2.018 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN2 . . . . . . . . . c25814_2n7o 1 . 2 . 320 . 1 1 10 NH2 N N 0.916 -7.824 -1.280 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 N . . . . . . . . . c25814_2n7o 1 . 3 . 321 . 1 1 1 ACE C C 1.725 -3.735 2.684 . . . 1.0 . . . . . . . . . . . . A . 3 ACE C . . . . . . . . . c25814_2n7o 1 . 3 . 322 . 1 1 1 ACE CH3 C 2.740 -4.653 3.336 . . . 1.0 . . . . . . . . . . . . A . 3 ACE CH3 . . . . . . . . . c25814_2n7o 1 . 3 . 323 . 1 1 1 ACE H1 H 2.833 -5.592 2.761 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H1 . . . . . . . . . c25814_2n7o 1 . 3 . 324 . 1 1 1 ACE H2 H 3.742 -4.188 3.374 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H2 . . . . . . . . . c25814_2n7o 1 . 3 . 325 . 1 1 1 ACE H3 H 2.436 -4.922 4.363 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H3 . . . . . . . . . c25814_2n7o 1 . 3 . 326 . 1 1 1 ACE O O 1.093 -4.104 1.697 . . . 1.0 . . . . . . . . . . . . A . 3 ACE O . . . . . . . . . c25814_2n7o 1 . 3 . 327 . 1 1 2 NLE C C 1.371 -0.201 2.377 . . . 1.0 . . . . . . . . . . . . A . 4 NLE C . . . . . . . . . c25814_2n7o 1 . 3 . 328 . 1 1 2 NLE CA C 0.620 -1.516 2.741 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CA . . . . . . . . . c25814_2n7o 1 . 3 . 329 . 1 1 2 NLE CB C -0.481 -1.302 3.799 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CB . . . . . . . . . c25814_2n7o 1 . 3 . 330 . 1 1 2 NLE CD C -2.861 -0.460 4.349 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CD . . . . . . . . . c25814_2n7o 1 . 3 . 331 . 1 1 2 NLE CE C -2.576 0.570 5.455 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CE . . . . . . . . . c25814_2n7o 1 . 3 . 332 . 1 1 2 NLE CG C -1.741 -0.566 3.299 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CG . . . . . . . . . c25814_2n7o 1 . 3 . 333 . 1 1 2 NLE H H 2.148 -2.383 4.086 . . . 1.0 . . . . . . . . . . . . A . 4 NLE H . . . . . . . . . c25814_2n7o 1 . 3 . 334 . 1 1 2 NLE HA H 0.107 -1.908 1.840 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HA . . . . . . . . . c25814_2n7o 1 . 3 . 335 . 1 1 2 NLE HB2 H -0.046 -0.764 4.658 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB2 . . . . . . . . . c25814_2n7o 1 . 3 . 336 . 1 1 2 NLE HB3 H -0.796 -2.284 4.179 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB3 . . . . . . . . . c25814_2n7o 1 . 3 . 337 . 1 1 2 NLE HD2 H -3.062 -1.453 4.795 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD2 . . . . . . . . . c25814_2n7o 1 . 3 . 338 . 1 1 2 NLE HD3 H -3.799 -0.175 3.839 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD3 . . . . . . . . . c25814_2n7o 1 . 3 . 339 . 1 1 2 NLE HE1 H -1.681 0.305 6.047 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE1 . . . . . . . . . c25814_2n7o 1 . 3 . 340 . 1 1 2 NLE HE2 H -2.410 1.583 5.039 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE2 . . . . . . . . . c25814_2n7o 1 . 3 . 341 . 1 1 2 NLE HE3 H -3.422 0.643 6.163 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE3 . . . . . . . . . c25814_2n7o 1 . 3 . 342 . 1 1 2 NLE HG2 H -2.144 -1.073 2.400 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG2 . . . . . . . . . c25814_2n7o 1 . 3 . 343 . 1 1 2 NLE HG3 H -1.466 0.441 2.952 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG3 . . . . . . . . . c25814_2n7o 1 . 3 . 344 . 1 1 2 NLE N N 1.574 -2.539 3.253 . . . 1.0 . . . . . . . . . . . . A . 4 NLE N . . . . . . . . . c25814_2n7o 1 . 3 . 345 . 1 1 2 NLE O O 1.971 0.462 3.230 . . . 1.0 . . . . . . . . . . . . A . 4 NLE O . . . . . . . . . c25814_2n7o 1 . 3 . 346 . 1 1 3 ASP C C 1.308 2.463 0.003 . . . 1.0 . . . . . . . . . . . . A . 5 ASP C . . . . . . . . . c25814_2n7o 1 . 3 . 347 . 1 1 3 ASP CA C 2.164 1.248 0.518 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CA . . . . . . . . . c25814_2n7o 1 . 3 . 348 . 1 1 3 ASP CB C 2.996 0.690 -0.662 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CB . . . . . . . . . c25814_2n7o 1 . 3 . 349 . 1 1 3 ASP CG C 4.033 -0.397 -0.346 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CG . . . . . . . . . c25814_2n7o 1 . 3 . 350 . 1 1 3 ASP H H 0.743 -0.479 0.533 . . . 1.0 . . . . . . . . . . . . A . 5 ASP H . . . . . . . . . c25814_2n7o 1 . 3 . 351 . 1 1 3 ASP HA H 2.897 1.596 1.271 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HA . . . . . . . . . c25814_2n7o 1 . 3 . 352 . 1 1 3 ASP HB2 H 2.302 0.360 -1.454 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB2 . . . . . . . . . c25814_2n7o 1 . 3 . 353 . 1 1 3 ASP HB3 H 3.553 1.525 -1.116 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB3 . . . . . . . . . c25814_2n7o 1 . 3 . 354 . 1 1 3 ASP N N 1.321 0.160 1.093 . . . 1.0 . . . . . . . . . . . . A . 5 ASP N . . . . . . . . . c25814_2n7o 1 . 3 . 355 . 1 1 3 ASP O O 0.363 2.223 -0.762 . . . 1.0 . . . . . . . . . . . . A . 5 ASP O . . . . . . . . . c25814_2n7o 1 . 3 . 356 . 1 1 3 ASP OD1 O 4.780 -0.297 0.628 . . . 1.0 . . . . . . . . . . . . A . 5 ASP OD1 . . . . . . . . . c25814_2n7o 1 . 3 . 357 . 1 1 4 PRO C C 0.804 5.030 -1.836 . . . 1.0 . . . . . . . . . . . . A . 6 PRO C . . . . . . . . . c25814_2n7o 1 . 3 . 358 . 1 1 4 PRO CA C 0.894 4.932 -0.266 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CA . . . . . . . . . c25814_2n7o 1 . 3 . 359 . 1 1 4 PRO CB C 1.671 6.127 0.322 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CB . . . . . . . . . c25814_2n7o 1 . 3 . 360 . 1 1 4 PRO CD C 2.576 4.148 1.367 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CD . . . . . . . . . c25814_2n7o 1 . 3 . 361 . 1 1 4 PRO CG C 2.263 5.621 1.635 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CG . . . . . . . . . c25814_2n7o 1 . 3 . 362 . 1 1 4 PRO HA H -0.120 4.910 0.173 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HA . . . . . . . . . c25814_2n7o 1 . 3 . 363 . 1 1 4 PRO HB2 H 2.497 6.436 -0.351 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 3 . 364 . 1 1 4 PRO HB3 H 1.029 7.017 0.465 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 3 . 365 . 1 1 4 PRO HD2 H 3.613 4.016 1.004 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 3 . 366 . 1 1 4 PRO HD3 H 2.457 3.553 2.295 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 3 . 367 . 1 1 4 PRO HG2 H 3.156 6.193 1.949 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 3 . 368 . 1 1 4 PRO HG3 H 1.519 5.718 2.447 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 3 . 369 . 1 1 4 PRO N N 1.612 3.762 0.317 . . . 1.0 . . . . . . . . . . . . A . 6 PRO N . . . . . . . . . c25814_2n7o 1 . 3 . 370 . 1 1 4 PRO O O 1.811 4.733 -2.492 . . . 1.0 . . . . . . . . . . . . A . 6 PRO O . . . . . . . . . c25814_2n7o 1 . 3 . 371 . 1 1 5 PRO C C -2.611 4.893 -1.234 . . . 1.0 . . . . . . . . . . . . A . 7 PRO C . . . . . . . . . c25814_2n7o 1 . 3 . 372 . 1 1 5 PRO CA C -1.573 5.927 -1.808 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CA . . . . . . . . . c25814_2n7o 1 . 3 . 373 . 1 1 5 PRO CB C -2.159 6.797 -2.943 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CB . . . . . . . . . c25814_2n7o 1 . 3 . 374 . 1 1 5 PRO CD C -0.377 5.549 -3.957 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CD . . . . . . . . . c25814_2n7o 1 . 3 . 375 . 1 1 5 PRO CG C -1.782 6.077 -4.239 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CG . . . . . . . . . c25814_2n7o 1 . 3 . 376 . 1 1 5 PRO HA H -1.312 6.602 -0.969 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HA . . . . . . . . . c25814_2n7o 1 . 3 . 377 . 1 1 5 PRO HB2 H -3.251 6.964 -2.856 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 3 . 378 . 1 1 5 PRO HB3 H -1.698 7.804 -2.924 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 3 . 379 . 1 1 5 PRO HD2 H -0.188 4.581 -4.462 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 3 . 380 . 1 1 5 PRO HD3 H 0.395 6.262 -4.308 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 3 . 381 . 1 1 5 PRO HG2 H -2.477 5.236 -4.427 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 3 . 382 . 1 1 5 PRO HG3 H -1.820 6.737 -5.126 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 3 . 383 . 1 1 5 PRO N N -0.335 5.423 -2.485 . . . 1.0 . . . . . . . . . . . . A . 7 PRO N . . . . . . . . . c25814_2n7o 1 . 3 . 384 . 1 1 5 PRO O O -3.749 5.273 -0.945 . . . 1.0 . . . . . . . . . . . . A . 7 PRO O . . . . . . . . . c25814_2n7o 1 . 3 . 385 . 1 1 6 . C C -3.261 1.317 -1.257 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 C . . . . . . . . . c25814_2n7o 1 . 3 . 386 . 1 1 6 . CA C -3.077 2.588 -0.369 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CA . . . . . . . . . c25814_2n7o 1 . 3 . 387 . 1 1 6 . CB C -2.502 2.175 1.018 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CB . . . . . . . . . c25814_2n7o 1 . 3 . 388 . 1 1 6 . CD1 C -0.900 3.160 2.710 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD1 . . . . . . . . . c25814_2n7o 1 . 3 . 389 . 1 1 6 . CD2 C -2.975 4.310 2.314 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD2 . . . . . . . . . c25814_2n7o 1 . 3 . 390 . 1 1 6 . CE1 C -0.495 4.139 3.606 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE1 . . . . . . . . . c25814_2n7o 1 . 3 . 391 . 1 1 6 . CE2 C -2.590 5.331 3.185 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE2 . . . . . . . . . c25814_2n7o 1 . 3 . 392 . 1 1 6 . CE3 C -3.399 6.443 3.414 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE3 . . . . . . . . . c25814_2n7o 1 . 3 . 393 . 1 1 6 . CE4 C -2.966 7.460 4.261 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE4 . . . . . . . . . c25814_2n7o 1 . 3 . 394 . 1 1 6 . CG C -2.123 3.245 2.052 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CG . . . . . . . . . c25814_2n7o 1 . 3 . 395 . 1 1 6 . CZ1 C -1.311 5.245 3.839 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ1 . . . . . . . . . c25814_2n7o 1 . 3 . 396 . 1 1 6 . CZ2 C -0.896 6.281 4.674 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ2 . . . . . . . . . c25814_2n7o 1 . 3 . 397 . 1 1 6 . CZ3 C -1.724 7.381 4.884 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ3 . . . . . . . . . c25814_2n7o 1 . 3 . 398 . 1 1 6 . H H -1.220 3.451 -1.135 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 H . . . . . . . . . c25814_2n7o 1 . 3 . 399 . 1 1 6 . HA H -4.085 2.987 -0.167 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HA . . . . . . . . . c25814_2n7o 1 . 3 . 400 . 1 1 6 . HB1 H -1.625 1.530 0.846 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB1 . . . . . . . . . c25814_2n7o 1 . 3 . 401 . 1 1 6 . HB2 H -3.236 1.509 1.495 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB2 . . . . . . . . . c25814_2n7o 1 . 3 . 402 . 1 1 6 . HD1 H -0.247 2.333 2.488 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD1 . . . . . . . . . c25814_2n7o 1 . 3 . 403 . 1 1 6 . HD2 H -3.905 4.321 1.771 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD2 . . . . . . . . . c25814_2n7o 1 . 3 . 404 . 1 1 6 . HE1 H 0.469 4.041 4.086 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE1 . . . . . . . . . c25814_2n7o 1 . 3 . 405 . 1 1 6 . HE3 H -4.363 6.536 2.932 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE3 . . . . . . . . . c25814_2n7o 1 . 3 . 406 . 1 1 6 . HE4 H -3.597 8.321 4.430 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE4 . . . . . . . . . c25814_2n7o 1 . 3 . 407 . 1 1 6 . HZ2 H 0.077 6.246 5.146 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ2 . . . . . . . . . c25814_2n7o 1 . 3 . 408 . 1 1 6 . HZ23 H -1.395 8.183 5.531 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ23 . . . . . . . . . c25814_2n7o 1 . 3 . 409 . 1 1 6 . N N -2.225 3.625 -1.014 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 N . . . . . . . . . c25814_2n7o 1 . 3 . 410 . 1 1 6 . O O -4.377 0.813 -1.390 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 O . . . . . . . . . c25814_2n7o 1 . 3 . 411 . 1 1 7 ARG C C -1.709 -1.663 -1.185 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . c25814_2n7o 1 . 3 . 412 . 1 1 7 ARG CA C -2.110 -0.637 -2.294 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . c25814_2n7o 1 . 3 . 413 . 1 1 7 ARG CB C -1.160 -0.703 -3.520 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . c25814_2n7o 1 . 3 . 414 . 1 1 7 ARG CD C 1.226 -0.749 -4.505 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . c25814_2n7o 1 . 3 . 415 . 1 1 7 ARG CG C 0.353 -0.459 -3.276 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . c25814_2n7o 1 . 3 . 416 . 1 1 7 ARG CZ C 3.687 -0.730 -4.967 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . c25814_2n7o 1 . 3 . 417 . 1 1 7 ARG H H -1.295 1.274 -1.556 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . c25814_2n7o 1 . 3 . 418 . 1 1 7 ARG HA H -3.120 -0.908 -2.668 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . c25814_2n7o 1 . 3 . 419 . 1 1 7 ARG HB2 H -1.283 -1.702 -3.971 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . c25814_2n7o 1 . 3 . 420 . 1 1 7 ARG HB3 H -1.532 -0.003 -4.290 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . c25814_2n7o 1 . 3 . 421 . 1 1 7 ARG HD2 H 1.047 -1.781 -4.867 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . c25814_2n7o 1 . 3 . 422 . 1 1 7 ARG HD3 H 0.955 -0.065 -5.334 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . c25814_2n7o 1 . 3 . 423 . 1 1 7 ARG HG2 H 0.515 0.586 -2.945 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . c25814_2n7o 1 . 3 . 424 . 1 1 7 ARG HG3 H 0.701 -1.092 -2.438 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . c25814_2n7o 1 . 3 . 425 . 1 1 7 ARG HH11 H 2.611 -1.194 -6.536 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . c25814_2n7o 1 . 3 . 426 . 1 1 7 ARG HH12 H 4.438 -1.140 -6.768 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . c25814_2n7o 1 . 3 . 427 . 1 1 7 ARG HH21 H 4.875 -0.270 -3.504 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . c25814_2n7o 1 . 3 . 428 . 1 1 7 ARG HH22 H 5.664 -0.638 -5.131 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . c25814_2n7o 1 . 3 . 429 . 1 1 7 ARG N N -2.153 0.754 -1.781 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . c25814_2n7o 1 . 3 . 430 . 1 1 7 ARG NE N 2.656 -0.581 -4.136 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . c25814_2n7o 1 . 3 . 431 . 1 1 7 ARG NH1 N 3.575 -1.059 -6.227 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . c25814_2n7o 1 . 3 . 432 . 1 1 7 ARG NH2 N 4.875 -0.535 -4.491 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . c25814_2n7o 1 . 3 . 433 . 1 1 7 ARG O O -0.897 -1.366 -0.301 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . c25814_2n7o 1 . 3 . 434 . 1 1 8 TRP C C -0.943 -5.027 -1.244 . . . 1.0 . . . . . . . . . . . . A . 10 TRP C . . . . . . . . . c25814_2n7o 1 . 3 . 435 . 1 1 8 TRP CA C -1.814 -4.023 -0.423 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CA . . . . . . . . . c25814_2n7o 1 . 3 . 436 . 1 1 8 TRP CB C -3.087 -4.657 0.183 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CB . . . . . . . . . c25814_2n7o 1 . 3 . 437 . 1 1 8 TRP CD1 C -2.975 -7.209 0.653 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD1 . . . . . . . . . c25814_2n7o 1 . 3 . 438 . 1 1 8 TRP CD2 C -2.302 -5.935 2.347 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD2 . . . . . . . . . c25814_2n7o 1 . 3 . 439 . 1 1 8 TRP CE2 C -2.120 -7.301 2.679 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE2 . . . . . . . . . c25814_2n7o 1 . 3 . 440 . 1 1 8 TRP CE3 C -1.898 -4.915 3.241 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE3 . . . . . . . . . c25814_2n7o 1 . 3 . 441 . 1 1 8 TRP CG C -2.837 -5.876 1.076 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CG . . . . . . . . . c25814_2n7o 1 . 3 . 442 . 1 1 8 TRP CH2 C -1.135 -6.636 4.787 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CH2 . . . . . . . . . c25814_2n7o 1 . 3 . 443 . 1 1 8 TRP CZ2 C -1.525 -7.654 3.914 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ2 . . . . . . . . . c25814_2n7o 1 . 3 . 444 . 1 1 8 TRP CZ3 C -1.320 -5.287 4.455 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ3 . . . . . . . . . c25814_2n7o 1 . 3 . 445 . 1 1 8 TRP H H -2.790 -3.068 -2.128 . . . 1.0 . . . . . . . . . . . . A . 10 TRP H . . . . . . . . . c25814_2n7o 1 . 3 . 446 . 1 1 8 TRP HA H -1.230 -3.644 0.443 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HA . . . . . . . . . c25814_2n7o 1 . 3 . 447 . 1 1 8 TRP HB2 H -3.624 -3.895 0.772 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB2 . . . . . . . . . c25814_2n7o 1 . 3 . 448 . 1 1 8 TRP HB3 H -3.775 -4.942 -0.632 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB3 . . . . . . . . . c25814_2n7o 1 . 3 . 449 . 1 1 8 TRP HD1 H -3.304 -7.468 -0.344 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HD1 . . . . . . . . . c25814_2n7o 1 . 3 . 450 . 1 1 8 TRP HE1 H -2.535 -9.144 1.606 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE1 . . . . . . . . . c25814_2n7o 1 . 3 . 451 . 1 1 8 TRP HE3 H -2.027 -3.876 2.978 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE3 . . . . . . . . . c25814_2n7o 1 . 3 . 452 . 1 1 8 TRP HH2 H -0.678 -6.892 5.732 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HH2 . . . . . . . . . c25814_2n7o 1 . 3 . 453 . 1 1 8 TRP HZ2 H -1.369 -8.691 4.172 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ2 . . . . . . . . . c25814_2n7o 1 . 3 . 454 . 1 1 8 TRP HZ3 H -1.005 -4.520 5.149 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ3 . . . . . . . . . c25814_2n7o 1 . 3 . 455 . 1 1 8 TRP N N -2.237 -2.893 -1.284 . . . 1.0 . . . . . . . . . . . . A . 10 TRP N . . . . . . . . . c25814_2n7o 1 . 3 . 456 . 1 1 8 TRP NE1 N -2.540 -8.119 1.640 . . . 1.0 . . . . . . . . . . . . A . 10 TRP NE1 . . . . . . . . . c25814_2n7o 1 . 3 . 457 . 1 1 8 TRP O O -1.359 -5.582 -2.265 . . . 1.0 . . . . . . . . . . . . A . 10 TRP O . . . . . . . . . c25814_2n7o 1 . 3 . 458 . 1 1 9 LYS C C 1.631 -7.303 -0.147 . . . 1.0 . . . . . . . . . . . . A . 11 LYS C . . . . . . . . . c25814_2n7o 1 . 3 . 459 . 1 1 9 LYS CA C 1.224 -6.265 -1.245 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CA . . . . . . . . . c25814_2n7o 1 . 3 . 460 . 1 1 9 LYS CB C 2.401 -5.477 -1.885 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CB . . . . . . . . . c25814_2n7o 1 . 3 . 461 . 1 1 9 LYS CD C 4.367 -3.810 -1.753 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CD . . . . . . . . . c25814_2n7o 1 . 3 . 462 . 1 1 9 LYS CE C 4.959 -2.583 -1.031 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CE . . . . . . . . . c25814_2n7o 1 . 3 . 463 . 1 1 9 LYS CG C 3.170 -4.451 -1.015 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CG . . . . . . . . . c25814_2n7o 1 . 3 . 464 . 1 1 9 LYS H H 0.494 -4.681 0.087 . . . 1.0 . . . . . . . . . . . . A . 11 LYS H . . . . . . . . . c25814_2n7o 1 . 3 . 465 . 1 1 9 LYS HA H 0.767 -6.856 -2.064 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HA . . . . . . . . . c25814_2n7o 1 . 3 . 466 . 1 1 9 LYS HB2 H 3.117 -6.218 -2.270 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB2 . . . . . . . . . c25814_2n7o 1 . 3 . 467 . 1 1 9 LYS HB3 H 2.011 -4.951 -2.778 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB3 . . . . . . . . . c25814_2n7o 1 . 3 . 468 . 1 1 9 LYS HD2 H 5.159 -4.574 -1.871 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD2 . . . . . . . . . c25814_2n7o 1 . 3 . 469 . 1 1 9 LYS HD3 H 4.085 -3.533 -2.789 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD3 . . . . . . . . . c25814_2n7o 1 . 3 . 470 . 1 1 9 LYS HE2 H 5.135 -2.814 0.040 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE2 . . . . . . . . . c25814_2n7o 1 . 3 . 471 . 1 1 9 LYS HE3 H 5.954 -2.343 -1.453 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE3 . . . . . . . . . c25814_2n7o 1 . 3 . 472 . 1 1 9 LYS HG2 H 2.466 -3.659 -0.692 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG2 . . . . . . . . . c25814_2n7o 1 . 3 . 473 . 1 1 9 LYS HG3 H 3.519 -4.923 -0.077 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG3 . . . . . . . . . c25814_2n7o 1 . 3 . 474 . 1 1 9 LYS HZ1 H 3.406 -1.337 -1.988 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ1 . . . . . . . . . c25814_2n7o 1 . 3 . 475 . 1 1 9 LYS N N 0.252 -5.280 -0.714 . . . 1.0 . . . . . . . . . . . . A . 11 LYS N . . . . . . . . . c25814_2n7o 1 . 3 . 476 . 1 1 9 LYS NZ N 4.066 -1.417 -1.204 . . . 1.0 . . . . . . . . . . . . A . 11 LYS NZ . . . . . . . . . c25814_2n7o 1 . 3 . 477 . 1 1 9 LYS O O 2.736 -7.331 0.390 . . . 1.0 . . . . . . . . . . . . A . 11 LYS O . . . . . . . . . c25814_2n7o 1 . 3 . 478 . 1 1 10 NH2 HN1 H -0.212 -8.060 -0.034 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN1 . . . . . . . . . c25814_2n7o 1 . 3 . 479 . 1 1 10 NH2 HN2 H 1.107 -8.787 1.016 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN2 . . . . . . . . . c25814_2n7o 1 . 3 . 480 . 1 1 10 NH2 N N 0.765 -8.224 0.232 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 N . . . . . . . . . c25814_2n7o 1 . 4 . 481 . 1 1 1 ACE C C 1.614 -3.796 2.593 . . . 1.0 . . . . . . . . . . . . A . 3 ACE C . . . . . . . . . c25814_2n7o 1 . 4 . 482 . 1 1 1 ACE CH3 C 2.723 -4.724 3.051 . . . 1.0 . . . . . . . . . . . . A . 3 ACE CH3 . . . . . . . . . c25814_2n7o 1 . 4 . 483 . 1 1 1 ACE H1 H 3.704 -4.419 2.643 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H1 . . . . . . . . . c25814_2n7o 1 . 4 . 484 . 1 1 1 ACE H2 H 2.794 -4.754 4.153 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H2 . . . . . . . . . c25814_2n7o 1 . 4 . 485 . 1 1 1 ACE H3 H 2.531 -5.756 2.705 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H3 . . . . . . . . . c25814_2n7o 1 . 4 . 486 . 1 1 1 ACE O O 0.651 -4.228 1.964 . . . 1.0 . . . . . . . . . . . . A . 3 ACE O . . . . . . . . . c25814_2n7o 1 . 4 . 487 . 1 1 2 NLE C C 1.481 -0.153 2.194 . . . 1.0 . . . . . . . . . . . . A . 4 NLE C . . . . . . . . . c25814_2n7o 1 . 4 . 488 . 1 1 2 NLE CA C 0.756 -1.470 2.605 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CA . . . . . . . . . c25814_2n7o 1 . 4 . 489 . 1 1 2 NLE CB C -0.179 -1.304 3.823 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CB . . . . . . . . . c25814_2n7o 1 . 4 . 490 . 1 1 2 NLE CD C -2.264 -0.253 4.889 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CD . . . . . . . . . c25814_2n7o 1 . 4 . 491 . 1 1 2 NLE CE C -3.311 0.862 4.765 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CE . . . . . . . . . c25814_2n7o 1 . 4 . 492 . 1 1 2 NLE CG C -1.398 -0.383 3.624 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CG . . . . . . . . . c25814_2n7o 1 . 4 . 493 . 1 1 2 NLE H H 2.622 -2.317 3.457 . . . 1.0 . . . . . . . . . . . . A . 4 NLE H . . . . . . . . . c25814_2n7o 1 . 4 . 494 . 1 1 2 NLE HA H 0.117 -1.814 1.767 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HA . . . . . . . . . c25814_2n7o 1 . 4 . 495 . 1 1 2 NLE HB2 H 0.426 -0.937 4.670 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB2 . . . . . . . . . c25814_2n7o 1 . 4 . 496 . 1 1 2 NLE HB3 H -0.544 -2.303 4.105 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB3 . . . . . . . . . c25814_2n7o 1 . 4 . 497 . 1 1 2 NLE HD2 H -1.624 -0.038 5.767 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD2 . . . . . . . . . c25814_2n7o 1 . 4 . 498 . 1 1 2 NLE HD3 H -2.763 -1.216 5.107 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD3 . . . . . . . . . c25814_2n7o 1 . 4 . 499 . 1 1 2 NLE HE1 H -2.836 1.855 4.641 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE1 . . . . . . . . . c25814_2n7o 1 . 4 . 500 . 1 1 2 NLE HE2 H -3.985 0.707 3.901 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE2 . . . . . . . . . c25814_2n7o 1 . 4 . 501 . 1 1 2 NLE HE3 H -3.943 0.924 5.668 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE3 . . . . . . . . . c25814_2n7o 1 . 4 . 502 . 1 1 2 NLE HG2 H -2.016 -0.735 2.775 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG2 . . . . . . . . . c25814_2n7o 1 . 4 . 503 . 1 1 2 NLE HG3 H -1.034 0.615 3.336 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG3 . . . . . . . . . c25814_2n7o 1 . 4 . 504 . 1 1 2 NLE N N 1.768 -2.515 2.924 . . . 1.0 . . . . . . . . . . . . A . 4 NLE N . . . . . . . . . c25814_2n7o 1 . 4 . 505 . 1 1 2 NLE O O 2.123 0.519 3.008 . . . 1.0 . . . . . . . . . . . . A . 4 NLE O . . . . . . . . . c25814_2n7o 1 . 4 . 506 . 1 1 3 ASP C C 1.346 2.506 -0.170 . . . 1.0 . . . . . . . . . . . . A . 5 ASP C . . . . . . . . . c25814_2n7o 1 . 4 . 507 . 1 1 3 ASP CA C 2.200 1.262 0.276 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CA . . . . . . . . . c25814_2n7o 1 . 4 . 508 . 1 1 3 ASP CB C 2.935 0.673 -0.953 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CB . . . . . . . . . c25814_2n7o 1 . 4 . 509 . 1 1 3 ASP CG C 4.030 -0.362 -0.656 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CG . . . . . . . . . c25814_2n7o 1 . 4 . 510 . 1 1 3 ASP H H 0.822 -0.504 0.385 . . . 1.0 . . . . . . . . . . . . A . 5 ASP H . . . . . . . . . c25814_2n7o 1 . 4 . 511 . 1 1 3 ASP HA H 2.985 1.590 0.984 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HA . . . . . . . . . c25814_2n7o 1 . 4 . 512 . 1 1 3 ASP HB2 H 2.196 0.290 -1.681 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB2 . . . . . . . . . c25814_2n7o 1 . 4 . 513 . 1 1 3 ASP HB3 H 3.438 1.499 -1.479 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB3 . . . . . . . . . c25814_2n7o 1 . 4 . 514 . 1 1 3 ASP N N 1.373 0.191 0.908 . . . 1.0 . . . . . . . . . . . . A . 5 ASP N . . . . . . . . . c25814_2n7o 1 . 4 . 515 . 1 1 3 ASP O O 0.369 2.301 -0.901 . . . 1.0 . . . . . . . . . . . . A . 5 ASP O . . . . . . . . . c25814_2n7o 1 . 4 . 516 . 1 1 3 ASP OD1 O 5.070 -0.019 -0.094 . . . 1.0 . . . . . . . . . . . . A . 5 ASP OD1 . . . . . . . . . c25814_2n7o 1 . 4 . 517 . 1 1 4 PRO C C 0.664 5.335 -1.663 . . . 1.0 . . . . . . . . . . . . A . 6 PRO C . . . . . . . . . c25814_2n7o 1 . 4 . 518 . 1 1 4 PRO CA C 0.784 4.961 -0.139 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CA . . . . . . . . . c25814_2n7o 1 . 4 . 519 . 1 1 4 PRO CB C 1.383 6.089 0.726 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CB . . . . . . . . . c25814_2n7o 1 . 4 . 520 . 1 1 4 PRO CD C 2.771 4.150 1.085 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CD . . . . . . . . . c25814_2n7o 1 . 4 . 521 . 1 1 4 PRO CG C 2.831 5.673 0.986 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CG . . . . . . . . . c25814_2n7o 1 . 4 . 522 . 1 1 4 PRO HA H -0.220 4.738 0.260 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HA . . . . . . . . . c25814_2n7o 1 . 4 . 523 . 1 1 4 PRO HB2 H 1.312 7.090 0.260 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 4 . 524 . 1 1 4 PRO HB3 H 0.834 6.159 1.686 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 4 . 525 . 1 1 4 PRO HD2 H 3.732 3.697 0.779 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 4 . 526 . 1 1 4 PRO HD3 H 2.546 3.823 2.121 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 4 . 527 . 1 1 4 PRO HG2 H 3.470 5.972 0.132 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 4 . 528 . 1 1 4 PRO HG3 H 3.257 6.143 1.892 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 4 . 529 . 1 1 4 PRO N N 1.655 3.793 0.188 . . . 1.0 . . . . . . . . . . . . A . 6 PRO N . . . . . . . . . c25814_2n7o 1 . 4 . 530 . 1 1 4 PRO O O 1.687 5.297 -2.359 . . . 1.0 . . . . . . . . . . . . A . 6 PRO O . . . . . . . . . c25814_2n7o 1 . 4 . 531 . 1 1 5 PRO C C -2.750 4.822 -1.049 . . . 1.0 . . . . . . . . . . . . A . 7 PRO C . . . . . . . . . c25814_2n7o 1 . 4 . 532 . 1 1 5 PRO CA C -1.784 5.992 -1.466 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CA . . . . . . . . . c25814_2n7o 1 . 4 . 533 . 1 1 5 PRO CB C -2.446 7.002 -2.430 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CB . . . . . . . . . c25814_2n7o 1 . 4 . 534 . 1 1 5 PRO CD C -0.632 6.030 -3.667 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CD . . . . . . . . . c25814_2n7o 1 . 4 . 535 . 1 1 5 PRO CG C -2.068 6.523 -3.833 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CG . . . . . . . . . c25814_2n7o 1 . 4 . 536 . 1 1 5 PRO HA H -1.544 6.534 -0.532 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HA . . . . . . . . . c25814_2n7o 1 . 4 . 537 . 1 1 5 PRO HB2 H -3.541 7.093 -2.297 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 4 . 538 . 1 1 5 PRO HB3 H -2.035 8.016 -2.256 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 4 . 539 . 1 1 5 PRO HD2 H -0.427 5.158 -4.316 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 4 . 540 . 1 1 5 PRO HD3 H 0.093 6.824 -3.932 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 4 . 541 . 1 1 5 PRO HG2 H -2.727 5.688 -4.143 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 4 . 542 . 1 1 5 PRO HG3 H -2.162 7.316 -4.599 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 4 . 543 . 1 1 5 PRO N N -0.533 5.683 -2.234 . . . 1.0 . . . . . . . . . . . . A . 7 PRO N . . . . . . . . . c25814_2n7o 1 . 4 . 544 . 1 1 5 PRO O O -3.907 5.086 -0.709 . . . 1.0 . . . . . . . . . . . . A . 7 PRO O . . . . . . . . . c25814_2n7o 1 . 4 . 545 . 1 1 6 . C C -3.076 1.180 -1.344 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 C . . . . . . . . . c25814_2n7o 1 . 4 . 546 . 1 1 6 . CA C -3.035 2.420 -0.394 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CA . . . . . . . . . c25814_2n7o 1 . 4 . 547 . 1 1 6 . CB C -2.463 2.009 0.997 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CB . . . . . . . . . c25814_2n7o 1 . 4 . 548 . 1 1 6 . CD1 C -0.819 3.147 2.545 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD1 . . . . . . . . . c25814_2n7o 1 . 4 . 549 . 1 1 6 . CD2 C -3.054 4.029 2.420 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD2 . . . . . . . . . c25814_2n7o 1 . 4 . 550 . 1 1 6 . CE1 C -0.444 4.142 3.435 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE1 . . . . . . . . . c25814_2n7o 1 . 4 . 551 . 1 1 6 . CE2 C -2.708 5.059 3.297 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE2 . . . . . . . . . c25814_2n7o 1 . 4 . 552 . 1 1 6 . CE3 C -3.624 6.043 3.670 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE3 . . . . . . . . . c25814_2n7o 1 . 4 . 553 . 1 1 6 . CE4 C -3.235 7.069 4.527 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE4 . . . . . . . . . c25814_2n7o 1 . 4 . 554 . 1 1 6 . CG C -2.108 3.091 2.026 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CG . . . . . . . . . c25814_2n7o 1 . 4 . 555 . 1 1 6 . CZ1 C -1.366 5.115 3.812 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ1 . . . . . . . . . c25814_2n7o 1 . 4 . 556 . 1 1 6 . CZ2 C -1.001 6.154 4.664 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ2 . . . . . . . . . c25814_2n7o 1 . 4 . 557 . 1 1 6 . CZ3 C -1.932 7.125 5.020 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ3 . . . . . . . . . c25814_2n7o 1 . 4 . 558 . 1 1 6 . H H -1.274 3.470 -1.146 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 H . . . . . . . . . c25814_2n7o 1 . 4 . 559 . 1 1 6 . HA H -4.082 2.713 -0.209 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HA . . . . . . . . . c25814_2n7o 1 . 4 . 560 . 1 1 6 . HB1 H -1.579 1.369 0.849 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB1 . . . . . . . . . c25814_2n7o 1 . 4 . 561 . 1 1 6 . HB2 H -3.194 1.334 1.466 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB2 . . . . . . . . . c25814_2n7o 1 . 4 . 562 . 1 1 6 . HD1 H -0.097 2.417 2.225 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD1 . . . . . . . . . c25814_2n7o 1 . 4 . 563 . 1 1 6 . HD2 H -4.030 3.936 1.975 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD2 . . . . . . . . . c25814_2n7o 1 . 4 . 564 . 1 1 6 . HE1 H 0.572 4.156 3.806 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE1 . . . . . . . . . c25814_2n7o 1 . 4 . 565 . 1 1 6 . HE3 H -4.638 6.028 3.295 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE3 . . . . . . . . . c25814_2n7o 1 . 4 . 566 . 1 1 6 . HE4 H -3.947 7.831 4.811 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE4 . . . . . . . . . c25814_2n7o 1 . 4 . 567 . 1 1 6 . HZ2 H 0.014 6.208 5.036 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ2 . . . . . . . . . c25814_2n7o 1 . 4 . 568 . 1 1 6 . HZ23 H -1.642 7.929 5.681 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ23 . . . . . . . . . c25814_2n7o 1 . 4 . 569 . 1 1 6 . N N -2.285 3.561 -0.995 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 N . . . . . . . . . c25814_2n7o 1 . 4 . 570 . 1 1 6 . O O -4.150 0.639 -1.618 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 O . . . . . . . . . c25814_2n7o 1 . 4 . 571 . 1 1 7 ARG C C -1.383 -1.705 -1.430 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . c25814_2n7o 1 . 4 . 572 . 1 1 7 ARG CA C -1.740 -0.603 -2.476 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . c25814_2n7o 1 . 4 . 573 . 1 1 7 ARG CB C -0.594 -0.524 -3.519 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . c25814_2n7o 1 . 4 . 574 . 1 1 7 ARG CD C 0.636 0.637 -5.446 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . c25814_2n7o 1 . 4 . 575 . 1 1 7 ARG CG C -0.639 0.609 -4.572 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . c25814_2n7o 1 . 4 . 576 . 1 1 7 ARG CZ C 1.481 2.996 -5.324 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . c25814_2n7o 1 . 4 . 577 . 1 1 7 ARG H H -1.087 1.252 -1.460 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . c25814_2n7o 1 . 4 . 578 . 1 1 7 ARG HA H -2.675 -0.859 -3.014 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . c25814_2n7o 1 . 4 . 579 . 1 1 7 ARG HB2 H 0.360 -0.457 -2.966 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . c25814_2n7o 1 . 4 . 580 . 1 1 7 ARG HB3 H -0.544 -1.494 -4.043 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . c25814_2n7o 1 . 4 . 581 . 1 1 7 ARG HD2 H 1.527 0.273 -4.896 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . c25814_2n7o 1 . 4 . 582 . 1 1 7 ARG HD3 H 0.526 -0.075 -6.286 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . c25814_2n7o 1 . 4 . 583 . 1 1 7 ARG HG2 H -1.536 0.526 -5.214 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . c25814_2n7o 1 . 4 . 584 . 1 1 7 ARG HG3 H -0.758 1.580 -4.053 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . c25814_2n7o 1 . 4 . 585 . 1 1 7 ARG HH11 H 1.564 2.046 -3.628 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . c25814_2n7o 1 . 4 . 586 . 1 1 7 ARG HH12 H 2.122 3.802 -3.610 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . c25814_2n7o 1 . 4 . 587 . 1 1 7 ARG HH21 H 1.391 4.060 -6.934 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . c25814_2n7o 1 . 4 . 588 . 1 1 7 ARG HH22 H 2.143 4.860 -5.443 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . c25814_2n7o 1 . 4 . 589 . 1 1 7 ARG N N -1.897 0.695 -1.775 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . c25814_2n7o 1 . 4 . 590 . 1 1 7 ARG NE N 0.912 1.991 -5.997 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . c25814_2n7o 1 . 4 . 591 . 1 1 7 ARG NH1 N 1.832 2.929 -4.066 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . c25814_2n7o 1 . 4 . 592 . 1 1 7 ARG NH2 N 1.680 4.106 -5.955 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . c25814_2n7o 1 . 4 . 593 . 1 1 7 ARG O O -0.444 -1.548 -0.637 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . c25814_2n7o 1 . 4 . 594 . 1 1 8 TRP C C -1.006 -5.065 -1.224 . . . 1.0 . . . . . . . . . . . . A . 10 TRP C . . . . . . . . . c25814_2n7o 1 . 4 . 595 . 1 1 8 TRP CA C -1.861 -3.960 -0.528 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CA . . . . . . . . . c25814_2n7o 1 . 4 . 596 . 1 1 8 TRP CB C -3.230 -4.461 -0.013 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CB . . . . . . . . . c25814_2n7o 1 . 4 . 597 . 1 1 8 TRP CD1 C -3.296 -6.978 0.617 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD1 . . . . . . . . . c25814_2n7o 1 . 4 . 598 . 1 1 8 TRP CD2 C -2.780 -5.627 2.306 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD2 . . . . . . . . . c25814_2n7o 1 . 4 . 599 . 1 1 8 TRP CE2 C -2.709 -6.976 2.738 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE2 . . . . . . . . . c25814_2n7o 1 . 4 . 600 . 1 1 8 TRP CE3 C -2.448 -4.568 3.188 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE3 . . . . . . . . . c25814_2n7o 1 . 4 . 601 . 1 1 8 TRP CG C -3.147 -5.628 0.975 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CG . . . . . . . . . c25814_2n7o 1 . 4 . 602 . 1 1 8 TRP CH2 C -1.989 -6.219 4.921 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CH2 . . . . . . . . . c25814_2n7o 1 . 4 . 603 . 1 1 8 TRP CZ2 C -2.306 -7.274 4.061 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ2 . . . . . . . . . c25814_2n7o 1 . 4 . 604 . 1 1 8 TRP CZ3 C -2.061 -4.887 4.491 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ3 . . . . . . . . . c25814_2n7o 1 . 4 . 605 . 1 1 8 TRP H H -2.671 -2.959 -2.297 . . . 1.0 . . . . . . . . . . . . A . 10 TRP H . . . . . . . . . c25814_2n7o 1 . 4 . 606 . 1 1 8 TRP HA H -1.331 -3.588 0.375 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HA . . . . . . . . . c25814_2n7o 1 . 4 . 607 . 1 1 8 TRP HB2 H -3.763 -3.629 0.477 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB2 . . . . . . . . . c25814_2n7o 1 . 4 . 608 . 1 1 8 TRP HB3 H -3.859 -4.755 -0.870 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB3 . . . . . . . . . c25814_2n7o 1 . 4 . 609 . 1 1 8 TRP HD1 H -3.512 -7.285 -0.398 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HD1 . . . . . . . . . c25814_2n7o 1 . 4 . 610 . 1 1 8 TRP HE1 H -3.076 -8.865 1.730 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE1 . . . . . . . . . c25814_2n7o 1 . 4 . 611 . 1 1 8 TRP HE3 H -2.486 -3.542 2.855 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE3 . . . . . . . . . c25814_2n7o 1 . 4 . 612 . 1 1 8 TRP HH2 H -1.679 -6.434 5.934 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HH2 . . . . . . . . . c25814_2n7o 1 . 4 . 613 . 1 1 8 TRP HZ2 H -2.238 -8.298 4.397 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ2 . . . . . . . . . c25814_2n7o 1 . 4 . 614 . 1 1 8 TRP HZ3 H -1.808 -4.093 5.179 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ3 . . . . . . . . . c25814_2n7o 1 . 4 . 615 . 1 1 8 TRP N N -2.109 -2.830 -1.453 . . . 1.0 . . . . . . . . . . . . A . 10 TRP N . . . . . . . . . c25814_2n7o 1 . 4 . 616 . 1 1 8 TRP NE1 N -3.030 -7.840 1.701 . . . 1.0 . . . . . . . . . . . . A . 10 TRP NE1 . . . . . . . . . c25814_2n7o 1 . 4 . 617 . 1 1 8 TRP O O -1.354 -5.612 -2.275 . . . 1.0 . . . . . . . . . . . . A . 10 TRP O . . . . . . . . . c25814_2n7o 1 . 4 . 618 . 1 1 9 LYS C C 1.407 -7.430 0.171 . . . 1.0 . . . . . . . . . . . . A . 11 LYS C . . . . . . . . . c25814_2n7o 1 . 4 . 619 . 1 1 9 LYS CA C 1.064 -6.439 -0.991 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CA . . . . . . . . . c25814_2n7o 1 . 4 . 620 . 1 1 9 LYS CB C 2.281 -5.709 -1.628 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CB . . . . . . . . . c25814_2n7o 1 . 4 . 621 . 1 1 9 LYS CD C 4.218 -4.002 -1.533 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CD . . . . . . . . . c25814_2n7o 1 . 4 . 622 . 1 1 9 LYS CE C 4.748 -2.713 -0.872 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CE . . . . . . . . . c25814_2n7o 1 . 4 . 623 . 1 1 9 LYS CG C 3.053 -4.672 -0.770 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CG . . . . . . . . . c25814_2n7o 1 . 4 . 624 . 1 1 9 LYS H H 0.298 -4.783 0.239 . . . 1.0 . . . . . . . . . . . . A . 11 LYS H . . . . . . . . . c25814_2n7o 1 . 4 . 625 . 1 1 9 LYS HA H 0.622 -7.066 -1.790 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HA . . . . . . . . . c25814_2n7o 1 . 4 . 626 . 1 1 9 LYS HB2 H 2.988 -6.481 -1.966 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB2 . . . . . . . . . c25814_2n7o 1 . 4 . 627 . 1 1 9 LYS HB3 H 1.926 -5.208 -2.548 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB3 . . . . . . . . . c25814_2n7o 1 . 4 . 628 . 1 1 9 LYS HD2 H 5.047 -4.729 -1.620 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD2 . . . . . . . . . c25814_2n7o 1 . 4 . 629 . 1 1 9 LYS HD3 H 3.927 -3.783 -2.579 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD3 . . . . . . . . . c25814_2n7o 1 . 4 . 630 . 1 1 9 LYS HE2 H 4.954 -2.878 0.205 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE2 . . . . . . . . . c25814_2n7o 1 . 4 . 631 . 1 1 9 LYS HE3 H 5.722 -2.439 -1.325 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE3 . . . . . . . . . c25814_2n7o 1 . 4 . 632 . 1 1 9 LYS HG2 H 2.343 -3.899 -0.422 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG2 . . . . . . . . . c25814_2n7o 1 . 4 . 633 . 1 1 9 LYS HG3 H 3.437 -5.149 0.152 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG3 . . . . . . . . . c25814_2n7o 1 . 4 . 634 . 1 1 9 LYS HZ1 H 2.855 -1.753 -1.469 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ1 . . . . . . . . . c25814_2n7o 1 . 4 . 635 . 1 1 9 LYS N N 0.098 -5.399 -0.559 . . . 1.0 . . . . . . . . . . . . A . 11 LYS N . . . . . . . . . c25814_2n7o 1 . 4 . 636 . 1 1 9 LYS NZ N 3.782 -1.609 -1.058 . . . 1.0 . . . . . . . . . . . . A . 11 LYS NZ . . . . . . . . . c25814_2n7o 1 . 4 . 637 . 1 1 9 LYS O O 2.531 -7.548 0.653 . . . 1.0 . . . . . . . . . . . . A . 11 LYS O . . . . . . . . . c25814_2n7o 1 . 4 . 638 . 1 1 10 NH2 HN1 H -0.499 -7.969 0.420 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN1 . . . . . . . . . c25814_2n7o 1 . 4 . 639 . 1 1 10 NH2 HN2 H 0.785 -8.763 1.467 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN2 . . . . . . . . . c25814_2n7o 1 . 4 . 640 . 1 1 10 NH2 N N 0.466 -8.216 0.662 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 N . . . . . . . . . c25814_2n7o 1 . 5 . 641 . 1 1 1 ACE C C 1.363 -3.515 2.690 . . . 1.0 . . . . . . . . . . . . A . 3 ACE C . . . . . . . . . c25814_2n7o 1 . 5 . 642 . 1 1 1 ACE CH3 C 2.127 -4.568 3.468 . . . 1.0 . . . . . . . . . . . . A . 3 ACE CH3 . . . . . . . . . c25814_2n7o 1 . 5 . 643 . 1 1 1 ACE H1 H 2.217 -5.496 2.873 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H1 . . . . . . . . . c25814_2n7o 1 . 5 . 644 . 1 1 1 ACE H2 H 3.151 -4.230 3.708 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H2 . . . . . . . . . c25814_2n7o 1 . 5 . 645 . 1 1 1 ACE H3 H 1.611 -4.830 4.409 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H3 . . . . . . . . . c25814_2n7o 1 . 5 . 646 . 1 1 1 ACE O O 0.954 -3.749 1.555 . . . 1.0 . . . . . . . . . . . . A . 3 ACE O . . . . . . . . . c25814_2n7o 1 . 5 . 647 . 1 1 2 NLE C C 1.502 -0.132 2.173 . . . 1.0 . . . . . . . . . . . . A . 4 NLE C . . . . . . . . . c25814_2n7o 1 . 5 . 648 . 1 1 2 NLE CA C 0.481 -1.202 2.679 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CA . . . . . . . . . c25814_2n7o 1 . 5 . 649 . 1 1 2 NLE CB C -0.481 -0.556 3.705 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CB . . . . . . . . . c25814_2n7o 1 . 5 . 650 . 1 1 2 NLE CD C -2.814 -0.491 4.846 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CD . . . . . . . . . c25814_2n7o 1 . 5 . 651 . 1 1 2 NLE CE C -2.350 -0.111 6.261 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CE . . . . . . . . . c25814_2n7o 1 . 5 . 652 . 1 1 2 NLE CG C -1.789 -1.310 4.034 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CG . . . . . . . . . c25814_2n7o 1 . 5 . 653 . 1 1 2 NLE H H 1.575 -2.297 4.253 . . . 1.0 . . . . . . . . . . . . A . 4 NLE H . . . . . . . . . c25814_2n7o 1 . 5 . 654 . 1 1 2 NLE HA H -0.141 -1.551 1.827 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HA . . . . . . . . . c25814_2n7o 1 . 5 . 655 . 1 1 2 NLE HB2 H -0.777 0.427 3.324 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB2 . . . . . . . . . c25814_2n7o 1 . 5 . 656 . 1 1 2 NLE HB3 H 0.084 -0.318 4.620 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB3 . . . . . . . . . c25814_2n7o 1 . 5 . 657 . 1 1 2 NLE HD2 H -3.753 -1.071 4.924 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD2 . . . . . . . . . c25814_2n7o 1 . 5 . 658 . 1 1 2 NLE HD3 H -3.090 0.425 4.290 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD3 . . . . . . . . . c25814_2n7o 1 . 5 . 659 . 1 1 2 NLE HE1 H -2.073 -1.000 6.857 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE1 . . . . . . . . . c25814_2n7o 1 . 5 . 660 . 1 1 2 NLE HE2 H -1.473 0.562 6.238 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE2 . . . . . . . . . c25814_2n7o 1 . 5 . 661 . 1 1 2 NLE HE3 H -3.146 0.421 6.813 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE3 . . . . . . . . . c25814_2n7o 1 . 5 . 662 . 1 1 2 NLE HG2 H -1.561 -2.246 4.570 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG2 . . . . . . . . . c25814_2n7o 1 . 5 . 663 . 1 1 2 NLE HG3 H -2.274 -1.622 3.089 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG3 . . . . . . . . . c25814_2n7o 1 . 5 . 664 . 1 1 2 NLE N N 1.174 -2.356 3.315 . . . 1.0 . . . . . . . . . . . . A . 4 NLE N . . . . . . . . . c25814_2n7o 1 . 5 . 665 . 1 1 2 NLE O O 2.232 0.481 2.960 . . . 1.0 . . . . . . . . . . . . A . 4 NLE O . . . . . . . . . c25814_2n7o 1 . 5 . 666 . 1 1 3 ASP C C 1.446 2.418 -0.228 . . . 1.0 . . . . . . . . . . . . A . 5 ASP C . . . . . . . . . c25814_2n7o 1 . 5 . 667 . 1 1 3 ASP CA C 2.328 1.199 0.234 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CA . . . . . . . . . c25814_2n7o 1 . 5 . 668 . 1 1 3 ASP CB C 3.076 0.613 -0.987 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CB . . . . . . . . . c25814_2n7o 1 . 5 . 669 . 1 1 3 ASP CG C 4.199 -0.382 -0.667 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CG . . . . . . . . . c25814_2n7o 1 . 5 . 670 . 1 1 3 ASP H H 0.860 -0.464 0.314 . . . 1.0 . . . . . . . . . . . . A . 5 ASP H . . . . . . . . . c25814_2n7o 1 . 5 . 671 . 1 1 3 ASP HA H 3.105 1.544 0.942 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HA . . . . . . . . . c25814_2n7o 1 . 5 . 672 . 1 1 3 ASP HB2 H 2.345 0.200 -1.709 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB2 . . . . . . . . . c25814_2n7o 1 . 5 . 673 . 1 1 3 ASP HB3 H 3.555 1.446 -1.527 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB3 . . . . . . . . . c25814_2n7o 1 . 5 . 674 . 1 1 3 ASP N N 1.493 0.135 0.862 . . . 1.0 . . . . . . . . . . . . A . 5 ASP N . . . . . . . . . c25814_2n7o 1 . 5 . 675 . 1 1 3 ASP O O 0.469 2.181 -0.951 . . . 1.0 . . . . . . . . . . . . A . 5 ASP O . . . . . . . . . c25814_2n7o 1 . 5 . 676 . 1 1 3 ASP OD1 O 5.212 -0.008 -0.075 . . . 1.0 . . . . . . . . . . . . A . 5 ASP OD1 . . . . . . . . . c25814_2n7o 1 . 5 . 677 . 1 1 4 PRO C C 0.645 5.007 -1.903 . . . 1.0 . . . . . . . . . . . . A . 6 PRO C . . . . . . . . . c25814_2n7o 1 . 5 . 678 . 1 1 4 PRO CA C 0.939 4.886 -0.359 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CA . . . . . . . . . c25814_2n7o 1 . 5 . 679 . 1 1 4 PRO CB C 1.785 6.065 0.156 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CB . . . . . . . . . c25814_2n7o 1 . 5 . 680 . 1 1 4 PRO CD C 2.697 4.077 1.177 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CD . . . . . . . . . c25814_2n7o 1 . 5 . 681 . 1 1 4 PRO CG C 2.414 5.554 1.451 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CG . . . . . . . . . c25814_2n7o 1 . 5 . 682 . 1 1 4 PRO HA H -0.005 4.875 0.213 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HA . . . . . . . . . c25814_2n7o 1 . 5 . 683 . 1 1 4 PRO HB2 H 2.585 6.325 -0.567 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 5 . 684 . 1 1 4 PRO HB3 H 1.185 6.981 0.308 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 5 . 685 . 1 1 4 PRO HD2 H 3.733 3.926 0.820 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 5 . 686 . 1 1 4 PRO HD3 H 2.565 3.477 2.101 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 5 . 687 . 1 1 4 PRO HG2 H 3.324 6.117 1.735 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 5 . 688 . 1 1 4 PRO HG3 H 1.696 5.662 2.288 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 5 . 689 . 1 1 4 PRO N N 1.727 3.712 0.124 . . . 1.0 . . . . . . . . . . . . A . 6 PRO N . . . . . . . . . c25814_2n7o 1 . 5 . 690 . 1 1 4 PRO O O 1.587 4.810 -2.679 . . . 1.0 . . . . . . . . . . . . A . 6 PRO O . . . . . . . . . c25814_2n7o 1 . 5 . 691 . 1 1 5 PRO C C -2.741 4.540 -1.150 . . . 1.0 . . . . . . . . . . . . A . 7 PRO C . . . . . . . . . c25814_2n7o 1 . 5 . 692 . 1 1 5 PRO CA C -1.782 5.710 -1.588 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CA . . . . . . . . . c25814_2n7o 1 . 5 . 693 . 1 1 5 PRO CB C -2.426 6.728 -2.555 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CB . . . . . . . . . c25814_2n7o 1 . 5 . 694 . 1 1 5 PRO CD C -0.796 5.530 -3.856 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CD . . . . . . . . . c25814_2n7o 1 . 5 . 695 . 1 1 5 PRO CG C -2.188 6.152 -3.953 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CG . . . . . . . . . c25814_2n7o 1 . 5 . 696 . 1 1 5 PRO HA H -1.492 6.263 -0.675 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HA . . . . . . . . . c25814_2n7o 1 . 5 . 697 . 1 1 5 PRO HB2 H -3.499 6.910 -2.350 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 5 . 698 . 1 1 5 PRO HB3 H -1.927 7.713 -2.461 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 5 . 699 . 1 1 5 PRO HD2 H -0.720 4.585 -4.425 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 5 . 700 . 1 1 5 PRO HD3 H -0.028 6.220 -4.254 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 5 . 701 . 1 1 5 PRO HG2 H -2.942 5.371 -4.176 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 5 . 702 . 1 1 5 PRO HG3 H -2.262 6.915 -4.751 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 5 . 703 . 1 1 5 PRO N N -0.593 5.314 -2.407 . . . 1.0 . . . . . . . . . . . . A . 7 PRO N . . . . . . . . . c25814_2n7o 1 . 5 . 704 . 1 1 5 PRO O O -3.945 4.552 -1.418 . . . 1.0 . . . . . . . . . . . . A . 7 PRO O . . . . . . . . . c25814_2n7o 1 . 5 . 705 . 1 1 6 . C C -3.120 1.222 -1.010 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 C . . . . . . . . . c25814_2n7o 1 . 5 . 706 . 1 1 6 . CA C -2.964 2.360 0.052 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CA . . . . . . . . . c25814_2n7o 1 . 5 . 707 . 1 1 6 . CB C -2.281 1.773 1.322 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CB . . . . . . . . . c25814_2n7o 1 . 5 . 708 . 1 1 6 . CD1 C -0.582 3.031 2.713 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD1 . . . . . . . . . c25814_2n7o 1 . 5 . 709 . 1 1 6 . CD2 C -2.909 3.245 3.283 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD2 . . . . . . . . . c25814_2n7o 1 . 5 . 710 . 1 1 6 . CE1 C -0.216 3.863 3.758 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE1 . . . . . . . . . c25814_2n7o 1 . 5 . 711 . 1 1 6 . CE2 C -2.580 4.095 4.343 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE2 . . . . . . . . . c25814_2n7o 1 . 5 . 712 . 1 1 6 . CE3 C -3.555 4.641 5.178 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE3 . . . . . . . . . c25814_2n7o 1 . 5 . 713 . 1 1 6 . CE4 C -3.186 5.487 6.222 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE4 . . . . . . . . . c25814_2n7o 1 . 5 . 714 . 1 1 6 . CG C -1.916 2.724 2.467 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CG . . . . . . . . . c25814_2n7o 1 . 5 . 715 . 1 1 6 . CZ1 C -1.197 4.413 4.578 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ1 . . . . . . . . . c25814_2n7o 1 . 5 . 716 . 1 1 6 . CZ2 C -0.852 5.262 5.625 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ2 . . . . . . . . . c25814_2n7o 1 . 5 . 717 . 1 1 6 . CZ3 C -1.844 5.796 6.444 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ3 . . . . . . . . . c25814_2n7o 1 . 5 . 718 . 1 1 6 . H H -1.183 3.556 -0.353 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 H . . . . . . . . . c25814_2n7o 1 . 5 . 719 . 1 1 6 . HA H -3.974 2.683 0.358 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HA . . . . . . . . . c25814_2n7o 1 . 5 . 720 . 1 1 6 . HB1 H -1.377 1.212 1.029 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB1 . . . . . . . . . c25814_2n7o 1 . 5 . 721 . 1 1 6 . HB2 H -2.938 0.988 1.727 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB2 . . . . . . . . . c25814_2n7o 1 . 5 . 722 . 1 1 6 . HD1 H 0.174 2.584 2.098 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD1 . . . . . . . . . c25814_2n7o 1 . 5 . 723 . 1 1 6 . HD2 H -3.913 2.941 3.043 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD2 . . . . . . . . . c25814_2n7o 1 . 5 . 724 . 1 1 6 . HE1 H 0.833 4.060 3.928 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE1 . . . . . . . . . c25814_2n7o 1 . 5 . 725 . 1 1 6 . HE3 H -4.603 4.420 5.028 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE3 . . . . . . . . . c25814_2n7o 1 . 5 . 726 . 1 1 6 . HE4 H -3.944 5.907 6.866 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE4 . . . . . . . . . c25814_2n7o 1 . 5 . 727 . 1 1 6 . HZ2 H 0.191 5.505 5.791 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ2 . . . . . . . . . c25814_2n7o 1 . 5 . 728 . 1 1 6 . HZ23 H -1.572 6.455 7.256 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ23 . . . . . . . . . c25814_2n7o 1 . 5 . 729 . 1 1 6 . N N -2.203 3.544 -0.434 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 N . . . . . . . . . c25814_2n7o 1 . 5 . 730 . 1 1 6 . O O -4.208 0.667 -1.182 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 O . . . . . . . . . c25814_2n7o 1 . 5 . 731 . 1 1 7 ARG C C -1.383 -1.580 -1.469 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . c25814_2n7o 1 . 5 . 732 . 1 1 7 ARG CA C -1.885 -0.438 -2.408 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . c25814_2n7o 1 . 5 . 733 . 1 1 7 ARG CB C -0.885 -0.238 -3.572 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . c25814_2n7o 1 . 5 . 734 . 1 1 7 ARG CD C -0.220 0.992 -5.757 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . c25814_2n7o 1 . 5 . 735 . 1 1 7 ARG CG C -1.286 0.790 -4.663 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . c25814_2n7o 1 . 5 . 736 . 1 1 7 ARG CZ C 0.745 -0.350 -7.638 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . c25814_2n7o 1 . 5 . 737 . 1 1 7 ARG H H -1.172 1.374 -1.359 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . c25814_2n7o 1 . 5 . 738 . 1 1 7 ARG HA H -2.870 -0.705 -2.844 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . c25814_2n7o 1 . 5 . 739 . 1 1 7 ARG HB2 H 0.104 0.019 -3.152 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . c25814_2n7o 1 . 5 . 740 . 1 1 7 ARG HB3 H -0.729 -1.213 -4.068 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . c25814_2n7o 1 . 5 . 741 . 1 1 7 ARG HD2 H -0.483 1.885 -6.359 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . c25814_2n7o 1 . 5 . 742 . 1 1 7 ARG HD3 H 0.761 1.214 -5.292 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . c25814_2n7o 1 . 5 . 743 . 1 1 7 ARG HG2 H -2.249 0.500 -5.128 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . c25814_2n7o 1 . 5 . 744 . 1 1 7 ARG HG3 H -1.483 1.769 -4.185 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . c25814_2n7o 1 . 5 . 745 . 1 1 7 ARG HH11 H 1.643 1.371 -7.387 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . c25814_2n7o 1 . 5 . 746 . 1 1 7 ARG HH12 H 2.273 0.294 -8.743 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . c25814_2n7o 1 . 5 . 747 . 1 1 7 ARG HH21 H -0.060 -2.069 -7.986 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . c25814_2n7o 1 . 5 . 748 . 1 1 7 ARG HH22 H 1.349 -1.582 -9.078 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . c25814_2n7o 1 . 5 . 749 . 1 1 7 ARG N N -2.001 0.826 -1.641 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . c25814_2n7o 1 . 5 . 750 . 1 1 7 ARG NE N -0.132 -0.194 -6.649 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . c25814_2n7o 1 . 5 . 751 . 1 1 7 ARG NH1 N 1.657 0.529 -7.965 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . c25814_2n7o 1 . 5 . 752 . 1 1 7 ARG NH2 N 0.684 -1.451 -8.317 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . c25814_2n7o 1 . 5 . 753 . 1 1 7 ARG O O -0.433 -1.409 -0.694 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . c25814_2n7o 1 . 5 . 754 . 1 1 8 TRP C C -0.847 -4.967 -1.371 . . . 1.0 . . . . . . . . . . . . A . 10 TRP C . . . . . . . . . c25814_2n7o 1 . 5 . 755 . 1 1 8 TRP CA C -1.736 -3.899 -0.660 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CA . . . . . . . . . c25814_2n7o 1 . 5 . 756 . 1 1 8 TRP CB C -3.093 -4.451 -0.158 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CB . . . . . . . . . c25814_2n7o 1 . 5 . 757 . 1 1 8 TRP CD1 C -3.331 -7.010 0.226 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD1 . . . . . . . . . c25814_2n7o 1 . 5 . 758 . 1 1 8 TRP CD2 C -2.537 -5.897 1.980 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD2 . . . . . . . . . c25814_2n7o 1 . 5 . 759 . 1 1 8 TRP CE2 C -2.565 -7.284 2.271 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE2 . . . . . . . . . c25814_2n7o 1 . 5 . 760 . 1 1 8 TRP CE3 C -2.012 -4.975 2.917 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE3 . . . . . . . . . c25814_2n7o 1 . 5 . 761 . 1 1 8 TRP CG C -3.022 -5.722 0.698 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CG . . . . . . . . . c25814_2n7o 1 . 5 . 762 . 1 1 8 TRP CH2 C -1.559 -6.835 4.425 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CH2 . . . . . . . . . c25814_2n7o 1 . 5 . 763 . 1 1 8 TRP CZ2 C -2.067 -7.759 3.507 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ2 . . . . . . . . . c25814_2n7o 1 . 5 . 764 . 1 1 8 TRP CZ3 C -1.534 -5.464 4.134 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ3 . . . . . . . . . c25814_2n7o 1 . 5 . 765 . 1 1 8 TRP H H -2.608 -2.860 -2.387 . . . 1.0 . . . . . . . . . . . . A . 10 TRP H . . . . . . . . . c25814_2n7o 1 . 5 . 766 . 1 1 8 TRP HA H -1.222 -3.532 0.254 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HA . . . . . . . . . c25814_2n7o 1 . 5 . 767 . 1 1 8 TRP HB2 H -3.608 -3.667 0.423 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB2 . . . . . . . . . c25814_2n7o 1 . 5 . 768 . 1 1 8 TRP HB3 H -3.743 -4.649 -1.026 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB3 . . . . . . . . . c25814_2n7o 1 . 5 . 769 . 1 1 8 TRP HD1 H -3.670 -7.193 -0.785 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HD1 . . . . . . . . . c25814_2n7o 1 . 5 . 770 . 1 1 8 TRP HE1 H -3.199 -9.016 1.121 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE1 . . . . . . . . . c25814_2n7o 1 . 5 . 771 . 1 1 8 TRP HE3 H -1.967 -3.922 2.686 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE3 . . . . . . . . . c25814_2n7o 1 . 5 . 772 . 1 1 8 TRP HH2 H -1.174 -7.184 5.372 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HH2 . . . . . . . . . c25814_2n7o 1 . 5 . 773 . 1 1 8 TRP HZ2 H -2.071 -8.814 3.734 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ2 . . . . . . . . . c25814_2n7o 1 . 5 . 774 . 1 1 8 TRP HZ3 H -1.125 -4.774 4.859 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ3 . . . . . . . . . c25814_2n7o 1 . 5 . 775 . 1 1 8 TRP N N -2.025 -2.751 -1.554 . . . 1.0 . . . . . . . . . . . . A . 10 TRP N . . . . . . . . . c25814_2n7o 1 . 5 . 776 . 1 1 8 TRP NE1 N -3.062 -8.001 1.192 . . . 1.0 . . . . . . . . . . . . A . 10 TRP NE1 . . . . . . . . . c25814_2n7o 1 . 5 . 777 . 1 1 8 TRP O O -1.189 -5.529 -2.415 . . . 1.0 . . . . . . . . . . . . A . 10 TRP O . . . . . . . . . c25814_2n7o 1 . 5 . 778 . 1 1 9 LYS C C 1.429 -7.348 0.098 . . . 1.0 . . . . . . . . . . . . A . 11 LYS C . . . . . . . . . c25814_2n7o 1 . 5 . 779 . 1 1 9 LYS CA C 1.211 -6.350 -1.087 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CA . . . . . . . . . c25814_2n7o 1 . 5 . 780 . 1 1 9 LYS CB C 2.498 -5.683 -1.647 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CB . . . . . . . . . c25814_2n7o 1 . 5 . 781 . 1 1 9 LYS CD C 4.477 -4.031 -1.465 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CD . . . . . . . . . c25814_2n7o 1 . 5 . 782 . 1 1 9 LYS CE C 4.972 -2.720 -0.823 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CE . . . . . . . . . c25814_2n7o 1 . 5 . 783 . 1 1 9 LYS CG C 3.255 -4.663 -0.758 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CG . . . . . . . . . c25814_2n7o 1 . 5 . 784 . 1 1 9 LYS H H 0.478 -4.618 0.059 . . . 1.0 . . . . . . . . . . . . A . 11 LYS H . . . . . . . . . c25814_2n7o 1 . 5 . 785 . 1 1 9 LYS HA H 0.794 -6.953 -1.919 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HA . . . . . . . . . c25814_2n7o 1 . 5 . 786 . 1 1 9 LYS HB2 H 3.193 -6.486 -1.931 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB2 . . . . . . . . . c25814_2n7o 1 . 5 . 787 . 1 1 9 LYS HB3 H 2.223 -5.181 -2.595 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB3 . . . . . . . . . c25814_2n7o 1 . 5 . 788 . 1 1 9 LYS HD2 H 5.303 -4.768 -1.471 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD2 . . . . . . . . . c25814_2n7o 1 . 5 . 789 . 1 1 9 LYS HD3 H 4.258 -3.849 -2.536 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD3 . . . . . . . . . c25814_2n7o 1 . 5 . 790 . 1 1 9 LYS HE2 H 5.133 -2.853 0.266 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE2 . . . . . . . . . c25814_2n7o 1 . 5 . 791 . 1 1 9 LYS HE3 H 5.961 -2.448 -1.244 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE3 . . . . . . . . . c25814_2n7o 1 . 5 . 792 . 1 1 9 LYS HG2 H 2.549 -3.865 -0.463 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG2 . . . . . . . . . c25814_2n7o 1 . 5 . 793 . 1 1 9 LYS HG3 H 3.569 -5.132 0.194 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG3 . . . . . . . . . c25814_2n7o 1 . 5 . 794 . 1 1 9 LYS HZ1 H 3.090 -1.803 -1.510 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ1 . . . . . . . . . c25814_2n7o 1 . 5 . 795 . 1 1 9 LYS N N 0.264 -5.277 -0.704 . . . 1.0 . . . . . . . . . . . . A . 11 LYS N . . . . . . . . . c25814_2n7o 1 . 5 . 796 . 1 1 9 LYS NZ N 4.004 -1.632 -1.080 . . . 1.0 . . . . . . . . . . . . A . 11 LYS NZ . . . . . . . . . c25814_2n7o 1 . 5 . 797 . 1 1 9 LYS O O 2.437 -7.362 0.800 . . . 1.0 . . . . . . . . . . . . A . 11 LYS O . . . . . . . . . c25814_2n7o 1 . 5 . 798 . 1 1 10 NH2 HN1 H -0.424 -8.079 -0.047 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN1 . . . . . . . . . c25814_2n7o 1 . 5 . 799 . 1 1 10 NH2 HN2 H 0.704 -8.775 1.224 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN2 . . . . . . . . . c25814_2n7o 1 . 5 . 800 . 1 1 10 NH2 N N 0.497 -8.239 0.376 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 N . . . . . . . . . c25814_2n7o 1 . 6 . 801 . 1 1 1 ACE C C 1.063 -3.684 3.433 . . . 1.0 . . . . . . . . . . . . A . 3 ACE C . . . . . . . . . c25814_2n7o 1 . 6 . 802 . 1 1 1 ACE CH3 C 1.650 -4.370 4.650 . . . 1.0 . . . . . . . . . . . . A . 3 ACE CH3 . . . . . . . . . c25814_2n7o 1 . 6 . 803 . 1 1 1 ACE H1 H 2.734 -4.173 4.743 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H1 . . . . . . . . . c25814_2n7o 1 . 6 . 804 . 1 1 1 ACE H2 H 1.152 -4.037 5.579 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H2 . . . . . . . . . c25814_2n7o 1 . 6 . 805 . 1 1 1 ACE H3 H 1.516 -5.464 4.579 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H3 . . . . . . . . . c25814_2n7o 1 . 6 . 806 . 1 1 1 ACE O O 0.498 -4.337 2.555 . . . 1.0 . . . . . . . . . . . . A . 3 ACE O . . . . . . . . . c25814_2n7o 1 . 6 . 807 . 1 1 2 NLE C C 1.410 -0.250 1.967 . . . 1.0 . . . . . . . . . . . . A . 4 NLE C . . . . . . . . . c25814_2n7o 1 . 6 . 808 . 1 1 2 NLE CA C 0.569 -1.512 2.350 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CA . . . . . . . . . c25814_2n7o 1 . 6 . 809 . 1 1 2 NLE CB C -0.891 -1.192 2.765 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CB . . . . . . . . . c25814_2n7o 1 . 6 . 810 . 1 1 2 NLE CD C -2.630 -0.223 4.394 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CD . . . . . . . . . c25814_2n7o 1 . 6 . 811 . 1 1 2 NLE CE C -2.864 0.755 5.551 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CE . . . . . . . . . c25814_2n7o 1 . 6 . 812 . 1 1 2 NLE CG C -1.141 -0.319 4.020 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CG . . . . . . . . . c25814_2n7o 1 . 6 . 813 . 1 1 2 NLE H H 1.464 -1.934 4.289 . . . 1.0 . . . . . . . . . . . . A . 4 NLE H . . . . . . . . . c25814_2n7o 1 . 6 . 814 . 1 1 2 NLE HA H 0.503 -2.131 1.433 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HA . . . . . . . . . c25814_2n7o 1 . 6 . 815 . 1 1 2 NLE HB2 H -1.404 -2.157 2.893 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB2 . . . . . . . . . c25814_2n7o 1 . 6 . 816 . 1 1 2 NLE HB3 H -1.389 -0.735 1.899 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB3 . . . . . . . . . c25814_2n7o 1 . 6 . 817 . 1 1 2 NLE HD2 H -3.014 -1.225 4.669 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD2 . . . . . . . . . c25814_2n7o 1 . 6 . 818 . 1 1 2 NLE HD3 H -3.233 0.095 3.524 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD3 . . . . . . . . . c25814_2n7o 1 . 6 . 819 . 1 1 2 NLE HE1 H -2.320 0.453 6.466 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE1 . . . . . . . . . c25814_2n7o 1 . 6 . 820 . 1 1 2 NLE HE2 H -2.535 1.780 5.293 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE2 . . . . . . . . . c25814_2n7o 1 . 6 . 821 . 1 1 2 NLE HE3 H -3.937 0.817 5.815 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE3 . . . . . . . . . c25814_2n7o 1 . 6 . 822 . 1 1 2 NLE HG2 H -0.721 0.688 3.856 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG2 . . . . . . . . . c25814_2n7o 1 . 6 . 823 . 1 1 2 NLE HG3 H -0.581 -0.715 4.883 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG3 . . . . . . . . . c25814_2n7o 1 . 6 . 824 . 1 1 2 NLE N N 1.193 -2.355 3.401 . . . 1.0 . . . . . . . . . . . . A . 4 NLE N . . . . . . . . . c25814_2n7o 1 . 6 . 825 . 1 1 2 NLE O O 2.002 0.423 2.818 . . . 1.0 . . . . . . . . . . . . A . 4 NLE O . . . . . . . . . c25814_2n7o 1 . 6 . 826 . 1 1 3 ASP C C 1.412 2.410 -0.357 . . . 1.0 . . . . . . . . . . . . A . 5 ASP C . . . . . . . . . c25814_2n7o 1 . 6 . 827 . 1 1 3 ASP CA C 2.271 1.167 0.090 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CA . . . . . . . . . c25814_2n7o 1 . 6 . 828 . 1 1 3 ASP CB C 3.037 0.614 -1.138 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CB . . . . . . . . . c25814_2n7o 1 . 6 . 829 . 1 1 3 ASP CG C 4.174 -0.367 -0.827 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CG . . . . . . . . . c25814_2n7o 1 . 6 . 830 . 1 1 3 ASP H H 0.855 -0.544 0.067 . . . 1.0 . . . . . . . . . . . . A . 5 ASP H . . . . . . . . . c25814_2n7o 1 . 6 . 831 . 1 1 3 ASP HA H 3.034 1.482 0.828 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HA . . . . . . . . . c25814_2n7o 1 . 6 . 832 . 1 1 3 ASP HB2 H 2.327 0.197 -1.877 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB2 . . . . . . . . . c25814_2n7o 1 . 6 . 833 . 1 1 3 ASP HB3 H 3.508 1.461 -1.663 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB3 . . . . . . . . . c25814_2n7o 1 . 6 . 834 . 1 1 3 ASP N N 1.433 0.073 0.663 . . . 1.0 . . . . . . . . . . . . A . 5 ASP N . . . . . . . . . c25814_2n7o 1 . 6 . 835 . 1 1 3 ASP O O 0.437 2.203 -1.091 . . . 1.0 . . . . . . . . . . . . A . 5 ASP O . . . . . . . . . c25814_2n7o 1 . 6 . 836 . 1 1 3 ASP OD1 O 5.255 0.054 -0.416 . . . 1.0 . . . . . . . . . . . . A . 5 ASP OD1 . . . . . . . . . c25814_2n7o 1 . 6 . 837 . 1 1 4 PRO C C 0.592 5.082 -1.947 . . . 1.0 . . . . . . . . . . . . A . 6 PRO C . . . . . . . . . c25814_2n7o 1 . 6 . 838 . 1 1 4 PRO CA C 0.932 4.886 -0.422 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CA . . . . . . . . . c25814_2n7o 1 . 6 . 839 . 1 1 4 PRO CB C 1.795 6.052 0.095 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CB . . . . . . . . . c25814_2n7o 1 . 6 . 840 . 1 1 4 PRO CD C 2.760 4.035 1.003 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CD . . . . . . . . . c25814_2n7o 1 . 6 . 841 . 1 1 4 PRO CG C 2.509 5.508 1.328 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CG . . . . . . . . . c25814_2n7o 1 . 6 . 842 . 1 1 4 PRO HA H 0.001 4.847 0.171 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HA . . . . . . . . . c25814_2n7o 1 . 6 . 843 . 1 1 4 PRO HB2 H 2.549 6.355 -0.659 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 6 . 844 . 1 1 4 PRO HB3 H 1.195 6.954 0.320 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 6 . 845 . 1 1 4 PRO HD2 H 3.773 3.884 0.586 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 6 . 846 . 1 1 4 PRO HD3 H 2.674 3.421 1.923 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 6 . 847 . 1 1 4 PRO HG2 H 3.443 6.056 1.558 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 6 . 848 . 1 1 4 PRO HG3 H 1.856 5.606 2.216 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 6 . 849 . 1 1 4 PRO N N 1.730 3.695 -0.001 . . . 1.0 . . . . . . . . . . . . A . 6 PRO N . . . . . . . . . c25814_2n7o 1 . 6 . 850 . 1 1 4 PRO O O 1.476 4.817 -2.771 . . . 1.0 . . . . . . . . . . . . A . 6 PRO O . . . . . . . . . c25814_2n7o 1 . 6 . 851 . 1 1 5 PRO C C -2.616 4.823 -0.752 . . . 1.0 . . . . . . . . . . . . A . 7 PRO C . . . . . . . . . c25814_2n7o 1 . 6 . 852 . 1 1 5 PRO CA C -1.770 5.928 -1.484 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CA . . . . . . . . . c25814_2n7o 1 . 6 . 853 . 1 1 5 PRO CB C -2.665 6.748 -2.445 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CB . . . . . . . . . c25814_2n7o 1 . 6 . 854 . 1 1 5 PRO CD C -0.839 5.972 -3.776 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CD . . . . . . . . . c25814_2n7o 1 . 6 . 855 . 1 1 5 PRO CG C -1.776 7.164 -3.615 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CG . . . . . . . . . c25814_2n7o 1 . 6 . 856 . 1 1 5 PRO HA H -1.398 6.617 -0.702 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HA . . . . . . . . . c25814_2n7o 1 . 6 . 857 . 1 1 5 PRO HB2 H -3.504 6.137 -2.835 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 6 . 858 . 1 1 5 PRO HB3 H -3.130 7.617 -1.942 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 6 . 859 . 1 1 5 PRO HD2 H -1.314 5.154 -4.353 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 6 . 860 . 1 1 5 PRO HD3 H 0.090 6.258 -4.307 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 6 . 861 . 1 1 5 PRO HG2 H -2.350 7.380 -4.536 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 6 . 862 . 1 1 5 PRO HG3 H -1.202 8.077 -3.364 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 6 . 863 . 1 1 5 PRO N N -0.624 5.548 -2.378 . . . 1.0 . . . . . . . . . . . . A . 7 PRO N . . . . . . . . . c25814_2n7o 1 . 6 . 864 . 1 1 5 PRO O O -3.632 5.150 -0.134 . . . 1.0 . . . . . . . . . . . . A . 7 PRO O . . . . . . . . . c25814_2n7o 1 . 6 . 865 . 1 1 6 . C C -3.092 1.198 -1.115 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 C . . . . . . . . . c25814_2n7o 1 . 6 . 866 . 1 1 6 . CA C -2.909 2.411 -0.144 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CA . . . . . . . . . c25814_2n7o 1 . 6 . 867 . 1 1 6 . CB C -2.164 1.942 1.137 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CB . . . . . . . . . c25814_2n7o 1 . 6 . 868 . 1 1 6 . CD1 C -0.448 3.062 2.617 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD1 . . . . . . . . . c25814_2n7o 1 . 6 . 869 . 1 1 6 . CD2 C -2.735 3.786 2.780 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD2 . . . . . . . . . c25814_2n7o 1 . 6 . 870 . 1 1 6 . CE1 C -0.054 3.998 3.561 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE1 . . . . . . . . . c25814_2n7o 1 . 6 . 871 . 1 1 6 . CE2 C -2.372 4.759 3.714 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE2 . . . . . . . . . c25814_2n7o 1 . 6 . 872 . 1 1 6 . CE3 C -3.308 5.636 4.262 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE3 . . . . . . . . . c25814_2n7o 1 . 6 . 873 . 1 1 6 . CE4 C -2.902 6.614 5.167 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE4 . . . . . . . . . c25814_2n7o 1 . 6 . 874 . 1 1 6 . CG C -1.774 2.962 2.211 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CG . . . . . . . . . c25814_2n7o 1 . 6 . 875 . 1 1 6 . CZ1 C -0.991 4.872 4.104 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ1 . . . . . . . . . c25814_2n7o 1 . 6 . 876 . 1 1 6 . CZ2 C -0.608 5.865 5.001 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ2 . . . . . . . . . c25814_2n7o 1 . 6 . 877 . 1 1 6 . CZ3 C -1.562 6.730 5.532 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ3 . . . . . . . . . c25814_2n7o 1 . 6 . 878 . 1 1 6 . H H -1.246 3.419 -1.134 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 H . . . . . . . . . c25814_2n7o 1 . 6 . 879 . 1 1 6 . HA H -3.917 2.723 0.179 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HA . . . . . . . . . c25814_2n7o 1 . 6 . 880 . 1 1 6 . HB1 H -1.264 1.382 0.842 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB1 . . . . . . . . . c25814_2n7o 1 . 6 . 881 . 1 1 6 . HB2 H -2.800 1.186 1.616 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB2 . . . . . . . . . c25814_2n7o 1 . 6 . 882 . 1 1 6 . HD1 H 0.278 2.400 2.182 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD1 . . . . . . . . . c25814_2n7o 1 . 6 . 883 . 1 1 6 . HD2 H -3.740 3.643 2.426 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD2 . . . . . . . . . c25814_2n7o 1 . 6 . 884 . 1 1 6 . HE1 H 0.987 4.040 3.851 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE1 . . . . . . . . . c25814_2n7o 1 . 6 . 885 . 1 1 6 . HE3 H -4.352 5.577 3.986 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE3 . . . . . . . . . c25814_2n7o 1 . 6 . 886 . 1 1 6 . HE4 H -3.632 7.294 5.584 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE4 . . . . . . . . . c25814_2n7o 1 . 6 . 887 . 1 1 6 . HZ2 H 0.436 5.974 5.267 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ2 . . . . . . . . . c25814_2n7o 1 . 6 . 888 . 1 1 6 . HZ23 H -1.260 7.501 6.227 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ23 . . . . . . . . . c25814_2n7o 1 . 6 . 889 . 1 1 6 . N N -2.206 3.546 -0.801 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 N . . . . . . . . . c25814_2n7o 1 . 6 . 890 . 1 1 6 . O O -4.194 0.662 -1.237 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 O . . . . . . . . . c25814_2n7o 1 . 6 . 891 . 1 1 7 ARG C C -1.433 -1.680 -1.428 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . c25814_2n7o 1 . 6 . 892 . 1 1 7 ARG CA C -1.932 -0.586 -2.424 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . c25814_2n7o 1 . 6 . 893 . 1 1 7 ARG CB C -0.953 -0.526 -3.626 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . c25814_2n7o 1 . 6 . 894 . 1 1 7 ARG CD C -0.538 1.853 -4.591 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . c25814_2n7o 1 . 6 . 895 . 1 1 7 ARG CG C -1.226 0.485 -4.770 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . c25814_2n7o 1 . 6 . 896 . 1 1 7 ARG CZ C 0.170 3.518 -6.333 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . c25814_2n7o 1 . 6 . 897 . 1 1 7 ARG H H -1.137 1.262 -1.508 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . c25814_2n7o 1 . 6 . 898 . 1 1 7 ARG HA H -2.937 -0.852 -2.814 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . c25814_2n7o 1 . 6 . 899 . 1 1 7 ARG HB2 H 0.082 -0.410 -3.254 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . c25814_2n7o 1 . 6 . 900 . 1 1 7 ARG HB3 H -0.954 -1.533 -4.080 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . c25814_2n7o 1 . 6 . 901 . 1 1 7 ARG HD2 H -0.985 2.418 -3.748 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . c25814_2n7o 1 . 6 . 902 . 1 1 7 ARG HD3 H 0.528 1.703 -4.332 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . c25814_2n7o 1 . 6 . 903 . 1 1 7 ARG HG2 H -0.862 0.038 -5.717 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . c25814_2n7o 1 . 6 . 904 . 1 1 7 ARG HG3 H -2.315 0.623 -4.925 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . c25814_2n7o 1 . 6 . 905 . 1 1 7 ARG HH11 H 1.385 3.521 -4.786 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . c25814_2n7o 1 . 6 . 906 . 1 1 7 ARG HH12 H 1.833 4.603 -6.201 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . c25814_2n7o 1 . 6 . 907 . 1 1 7 ARG HH21 H -0.981 3.686 -7.872 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . c25814_2n7o 1 . 6 . 908 . 1 1 7 ARG HH22 H 0.549 4.725 -7.868 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . c25814_2n7o 1 . 6 . 909 . 1 1 7 ARG N N -1.990 0.722 -1.729 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . c25814_2n7o 1 . 6 . 910 . 1 1 7 ARG NE N -0.693 2.625 -5.852 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . c25814_2n7o 1 . 6 . 911 . 1 1 7 ARG NH1 N 1.267 3.895 -5.731 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . c25814_2n7o 1 . 6 . 912 . 1 1 7 ARG NH2 N -0.110 4.050 -7.479 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . c25814_2n7o 1 . 6 . 913 . 1 1 7 ARG O O -0.412 -1.502 -0.754 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . c25814_2n7o 1 . 6 . 914 . 1 1 8 TRP C C -0.631 -4.841 -1.048 . . . 1.0 . . . . . . . . . . . . A . 10 TRP C . . . . . . . . . c25814_2n7o 1 . 6 . 915 . 1 1 8 TRP CA C -1.744 -3.928 -0.432 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CA . . . . . . . . . c25814_2n7o 1 . 6 . 916 . 1 1 8 TRP CB C -3.053 -4.676 -0.075 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CB . . . . . . . . . c25814_2n7o 1 . 6 . 917 . 1 1 8 TRP CD1 C -2.723 -7.153 0.622 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD1 . . . . . . . . . c25814_2n7o 1 . 6 . 918 . 1 1 8 TRP CD2 C -2.764 -5.725 2.323 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD2 . . . . . . . . . c25814_2n7o 1 . 6 . 919 . 1 1 8 TRP CE2 C -2.489 -7.028 2.807 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE2 . . . . . . . . . c25814_2n7o 1 . 6 . 920 . 1 1 8 TRP CE3 C -2.821 -4.625 3.211 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE3 . . . . . . . . . c25814_2n7o 1 . 6 . 921 . 1 1 8 TRP CG C -2.895 -5.800 0.950 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CG . . . . . . . . . c25814_2n7o 1 . 6 . 922 . 1 1 8 TRP CH2 C -2.297 -6.136 5.048 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CH2 . . . . . . . . . c25814_2n7o 1 . 6 . 923 . 1 1 8 TRP CZ2 C -2.249 -7.235 4.186 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ2 . . . . . . . . . c25814_2n7o 1 . 6 . 924 . 1 1 8 TRP CZ3 C -2.582 -4.850 4.568 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ3 . . . . . . . . . c25814_2n7o 1 . 6 . 925 . 1 1 8 TRP H H -2.710 -3.022 -2.165 . . . 1.0 . . . . . . . . . . . . A . 10 TRP H . . . . . . . . . c25814_2n7o 1 . 6 . 926 . 1 1 8 TRP HA H -1.372 -3.483 0.515 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HA . . . . . . . . . c25814_2n7o 1 . 6 . 927 . 1 1 8 TRP HB2 H -3.793 -3.958 0.322 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB2 . . . . . . . . . c25814_2n7o 1 . 6 . 928 . 1 1 8 TRP HB3 H -3.508 -5.086 -0.994 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB3 . . . . . . . . . c25814_2n7o 1 . 6 . 929 . 1 1 8 TRP HD1 H -2.715 -7.501 -0.403 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HD1 . . . . . . . . . c25814_2n7o 1 . 6 . 930 . 1 1 8 TRP HE1 H -2.323 -8.956 1.821 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE1 . . . . . . . . . c25814_2n7o 1 . 6 . 931 . 1 1 8 TRP HE3 H -3.047 -3.635 2.844 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE3 . . . . . . . . . c25814_2n7o 1 . 6 . 932 . 1 1 8 TRP HH2 H -2.115 -6.281 6.104 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HH2 . . . . . . . . . c25814_2n7o 1 . 6 . 933 . 1 1 8 TRP HZ2 H -2.027 -8.223 4.563 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ2 . . . . . . . . . c25814_2n7o 1 . 6 . 934 . 1 1 8 TRP HZ3 H -2.614 -4.020 5.258 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ3 . . . . . . . . . c25814_2n7o 1 . 6 . 935 . 1 1 8 TRP N N -2.120 -2.827 -1.354 . . . 1.0 . . . . . . . . . . . . A . 10 TRP N . . . . . . . . . c25814_2n7o 1 . 6 . 936 . 1 1 8 TRP NE1 N -2.468 -7.942 1.763 . . . 1.0 . . . . . . . . . . . . A . 10 TRP NE1 . . . . . . . . . c25814_2n7o 1 . 6 . 937 . 1 1 8 TRP O O -0.679 -5.238 -2.215 . . . 1.0 . . . . . . . . . . . . A . 10 TRP O . . . . . . . . . c25814_2n7o 1 . 6 . 938 . 1 1 9 LYS C C 1.213 -7.550 -0.785 . . . 1.0 . . . . . . . . . . . . A . 11 LYS C . . . . . . . . . c25814_2n7o 1 . 6 . 939 . 1 1 9 LYS CA C 1.519 -6.026 -0.603 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CA . . . . . . . . . c25814_2n7o 1 . 6 . 940 . 1 1 9 LYS CB C 2.659 -5.793 0.431 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CB . . . . . . . . . c25814_2n7o 1 . 6 . 941 . 1 1 9 LYS CD C 4.239 -4.110 -0.761 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CD . . . . . . . . . c25814_2n7o 1 . 6 . 942 . 1 1 9 LYS CE C 4.900 -2.719 -0.743 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CE . . . . . . . . . c25814_2n7o 1 . 6 . 943 . 1 1 9 LYS CG C 3.327 -4.397 0.455 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CG . . . . . . . . . c25814_2n7o 1 . 6 . 944 . 1 1 9 LYS H H 0.266 -4.759 0.725 . . . 1.0 . . . . . . . . . . . . A . 11 LYS H . . . . . . . . . c25814_2n7o 1 . 6 . 945 . 1 1 9 LYS HA H 1.884 -5.682 -1.590 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HA . . . . . . . . . c25814_2n7o 1 . 6 . 946 . 1 1 9 LYS HB2 H 2.275 -6.015 1.447 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB2 . . . . . . . . . c25814_2n7o 1 . 6 . 947 . 1 1 9 LYS HB3 H 3.451 -6.547 0.279 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB3 . . . . . . . . . c25814_2n7o 1 . 6 . 948 . 1 1 9 LYS HD2 H 5.038 -4.875 -0.792 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD2 . . . . . . . . . c25814_2n7o 1 . 6 . 949 . 1 1 9 LYS HD3 H 3.684 -4.245 -1.710 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD3 . . . . . . . . . c25814_2n7o 1 . 6 . 950 . 1 1 9 LYS HE2 H 5.404 -2.545 0.230 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE2 . . . . . . . . . c25814_2n7o 1 . 6 . 951 . 1 1 9 LYS HE3 H 5.704 -2.680 -1.504 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE3 . . . . . . . . . c25814_2n7o 1 . 6 . 952 . 1 1 9 LYS HG2 H 2.551 -3.613 0.550 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG2 . . . . . . . . . c25814_2n7o 1 . 6 . 953 . 1 1 9 LYS HG3 H 3.926 -4.307 1.382 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG3 . . . . . . . . . c25814_2n7o 1 . 6 . 954 . 1 1 9 LYS HZ1 H 2.950 -1.861 -1.321 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ1 . . . . . . . . . c25814_2n7o 1 . 6 . 955 . 1 1 9 LYS N N 0.354 -5.182 -0.211 . . . 1.0 . . . . . . . . . . . . A . 11 LYS N . . . . . . . . . c25814_2n7o 1 . 6 . 956 . 1 1 9 LYS NZ N 3.911 -1.659 -1.029 . . . 1.0 . . . . . . . . . . . . A . 11 LYS NZ . . . . . . . . . c25814_2n7o 1 . 6 . 957 . 1 1 9 LYS O O 1.573 -8.152 -1.793 . . . 1.0 . . . . . . . . . . . . A . 11 LYS O . . . . . . . . . c25814_2n7o 1 . 6 . 958 . 1 1 10 NH2 HN1 H 0.131 -7.713 0.886 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN1 . . . . . . . . . c25814_2n7o 1 . 6 . 959 . 1 1 10 NH2 HN2 H 0.403 -9.217 -0.141 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN2 . . . . . . . . . c25814_2n7o 1 . 6 . 960 . 1 1 10 NH2 N N 0.590 -8.252 0.144 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 N . . . . . . . . . c25814_2n7o 1 . 7 . 961 . 1 1 1 ACE C C 1.715 -3.984 2.706 . . . 1.0 . . . . . . . . . . . . A . 3 ACE C . . . . . . . . . c25814_2n7o 1 . 7 . 962 . 1 1 1 ACE CH3 C 2.879 -4.819 3.206 . . . 1.0 . . . . . . . . . . . . A . 3 ACE CH3 . . . . . . . . . c25814_2n7o 1 . 7 . 963 . 1 1 1 ACE H1 H 2.730 -5.886 2.965 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H1 . . . . . . . . . c25814_2n7o 1 . 7 . 964 . 1 1 1 ACE H2 H 3.830 -4.505 2.740 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H2 . . . . . . . . . c25814_2n7o 1 . 7 . 965 . 1 1 1 ACE H3 H 2.987 -4.745 4.304 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H3 . . . . . . . . . c25814_2n7o 1 . 7 . 966 . 1 1 1 ACE O O 0.781 -4.504 2.097 . . . 1.0 . . . . . . . . . . . . A . 3 ACE O . . . . . . . . . c25814_2n7o 1 . 7 . 967 . 1 1 2 NLE C C 1.488 -0.358 2.174 . . . 1.0 . . . . . . . . . . . . A . 4 NLE C . . . . . . . . . c25814_2n7o 1 . 7 . 968 . 1 1 2 NLE CA C 0.774 -1.687 2.569 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CA . . . . . . . . . c25814_2n7o 1 . 7 . 969 . 1 1 2 NLE CB C -0.231 -1.499 3.727 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CB . . . . . . . . . c25814_2n7o 1 . 7 . 970 . 1 1 2 NLE CD C -2.368 -0.449 4.672 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CD . . . . . . . . . c25814_2n7o 1 . 7 . 971 . 1 1 2 NLE CE C -3.418 0.655 4.495 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CE . . . . . . . . . c25814_2n7o 1 . 7 . 972 . 1 1 2 NLE CG C -1.463 -0.615 3.436 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CG . . . . . . . . . c25814_2n7o 1 . 7 . 973 . 1 1 2 NLE H H 2.649 -2.417 3.491 . . . 1.0 . . . . . . . . . . . . A . 4 NLE H . . . . . . . . . c25814_2n7o 1 . 7 . 974 . 1 1 2 NLE HA H 0.207 -2.078 1.699 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HA . . . . . . . . . c25814_2n7o 1 . 7 . 975 . 1 1 2 NLE HB2 H 0.316 -1.089 4.594 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB2 . . . . . . . . . c25814_2n7o 1 . 7 . 976 . 1 1 2 NLE HB3 H -0.589 -2.496 4.030 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB3 . . . . . . . . . c25814_2n7o 1 . 7 . 977 . 1 1 2 NLE HD2 H -1.758 -0.204 5.562 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD2 . . . . . . . . . c25814_2n7o 1 . 7 . 978 . 1 1 2 NLE HD3 H -2.868 -1.408 4.903 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD3 . . . . . . . . . c25814_2n7o 1 . 7 . 979 . 1 1 2 NLE HE1 H -4.082 0.723 5.376 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE1 . . . . . . . . . c25814_2n7o 1 . 7 . 980 . 1 1 2 NLE HE2 H -2.946 1.650 4.381 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE2 . . . . . . . . . c25814_2n7o 1 . 7 . 981 . 1 1 2 NLE HE3 H -4.058 0.487 3.610 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE3 . . . . . . . . . c25814_2n7o 1 . 7 . 982 . 1 1 2 NLE HG2 H -2.045 -1.021 2.588 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG2 . . . . . . . . . c25814_2n7o 1 . 7 . 983 . 1 1 2 NLE HG3 H -1.115 0.377 3.109 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG3 . . . . . . . . . c25814_2n7o 1 . 7 . 984 . 1 1 2 NLE N N 1.803 -2.685 2.978 . . . 1.0 . . . . . . . . . . . . A . 4 NLE N . . . . . . . . . c25814_2n7o 1 . 7 . 985 . 1 1 2 NLE O O 2.218 0.247 2.965 . . . 1.0 . . . . . . . . . . . . A . 4 NLE O . . . . . . . . . c25814_2n7o 1 . 7 . 986 . 1 1 3 ASP C C 1.280 2.372 -0.158 . . . 1.0 . . . . . . . . . . . . A . 5 ASP C . . . . . . . . . c25814_2n7o 1 . 7 . 987 . 1 1 3 ASP CA C 2.115 1.110 0.270 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CA . . . . . . . . . c25814_2n7o 1 . 7 . 988 . 1 1 3 ASP CB C 2.800 0.483 -0.969 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CB . . . . . . . . . c25814_2n7o 1 . 7 . 989 . 1 1 3 ASP CG C 3.853 -0.597 -0.674 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CG . . . . . . . . . c25814_2n7o 1 . 7 . 990 . 1 1 3 ASP H H 0.628 -0.543 0.410 . . . 1.0 . . . . . . . . . . . . A . 5 ASP H . . . . . . . . . c25814_2n7o 1 . 7 . 991 . 1 1 3 ASP HA H 2.928 1.422 0.953 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HA . . . . . . . . . c25814_2n7o 1 . 7 . 992 . 1 1 3 ASP HB2 H 2.026 0.126 -1.676 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB2 . . . . . . . . . c25814_2n7o 1 . 7 . 993 . 1 1 3 ASP HB3 H 3.326 1.284 -1.510 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB3 . . . . . . . . . c25814_2n7o 1 . 7 . 994 . 1 1 3 ASP N N 1.272 0.073 0.929 . . . 1.0 . . . . . . . . . . . . A . 5 ASP N . . . . . . . . . c25814_2n7o 1 . 7 . 995 . 1 1 3 ASP O O 0.305 2.193 -0.900 . . . 1.0 . . . . . . . . . . . . A . 5 ASP O . . . . . . . . . c25814_2n7o 1 . 7 . 996 . 1 1 3 ASP OD1 O 4.846 -0.324 0.000 . . . 1.0 . . . . . . . . . . . . A . 5 ASP OD1 . . . . . . . . . c25814_2n7o 1 . 7 . 997 . 1 1 4 PRO C C 0.746 5.216 -1.644 . . . 1.0 . . . . . . . . . . . . A . 6 PRO C . . . . . . . . . c25814_2n7o 1 . 7 . 998 . 1 1 4 PRO CA C 0.776 4.837 -0.116 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CA . . . . . . . . . c25814_2n7o 1 . 7 . 999 . 1 1 4 PRO CB C 1.372 5.940 0.783 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CB . . . . . . . . . c25814_2n7o 1 . 7 . 1000 . 1 1 4 PRO CD C 2.717 3.971 1.147 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CD . . . . . . . . . c25814_2n7o 1 . 7 . 1001 . 1 1 4 PRO CG C 2.804 5.494 1.077 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CG . . . . . . . . . c25814_2n7o 1 . 7 . 1002 . 1 1 4 PRO HA H -0.248 4.648 0.242 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HA . . . . . . . . . c25814_2n7o 1 . 7 . 1003 . 1 1 4 PRO HB2 H 1.329 6.950 0.332 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 7 . 1004 . 1 1 4 PRO HB3 H 0.798 6.003 1.729 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 7 . 1005 . 1 1 4 PRO HD2 H 3.673 3.507 0.841 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 7 . 1006 . 1 1 4 PRO HD3 H 2.479 3.627 2.175 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 7 . 1007 . 1 1 4 PRO HG2 H 3.470 5.795 0.244 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 7 . 1008 . 1 1 4 PRO HG3 H 3.214 5.942 2.000 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 7 . 1009 . 1 1 4 PRO N N 1.603 3.646 0.236 . . . 1.0 . . . . . . . . . . . . A . 6 PRO N . . . . . . . . . c25814_2n7o 1 . 7 . 1010 . 1 1 4 PRO O O 1.799 5.109 -2.284 . . . 1.0 . . . . . . . . . . . . A . 6 PRO O . . . . . . . . . c25814_2n7o 1 . 7 . 1011 . 1 1 5 PRO C C -2.647 4.912 -1.013 . . . 1.0 . . . . . . . . . . . . A . 7 PRO C . . . . . . . . . c25814_2n7o 1 . 7 . 1012 . 1 1 5 PRO CA C -1.678 6.007 -1.588 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CA . . . . . . . . . c25814_2n7o 1 . 7 . 1013 . 1 1 5 PRO CB C -2.403 6.843 -2.671 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CB . . . . . . . . . c25814_2n7o 1 . 7 . 1014 . 1 1 5 PRO CD C -0.348 6.151 -3.670 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CD . . . . . . . . . c25814_2n7o 1 . 7 . 1015 . 1 1 5 PRO CG C -1.322 7.323 -3.635 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CG . . . . . . . . . c25814_2n7o 1 . 7 . 1016 . 1 1 5 PRO HA H -1.441 6.685 -0.744 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HA . . . . . . . . . c25814_2n7o 1 . 7 . 1017 . 1 1 5 PRO HB2 H -3.136 6.229 -3.231 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 7 . 1018 . 1 1 5 PRO HB3 H -2.978 7.682 -2.233 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 7 . 1019 . 1 1 5 PRO HD2 H -0.682 5.360 -4.369 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 7 . 1020 . 1 1 5 PRO HD3 H 0.659 6.478 -4.001 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 7 . 1021 . 1 1 5 PRO HG2 H -1.720 7.577 -4.635 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 7 . 1022 . 1 1 5 PRO HG3 H -0.822 8.230 -3.241 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 7 . 1023 . 1 1 5 PRO N N -0.392 5.651 -2.278 . . . 1.0 . . . . . . . . . . . . A . 7 PRO N . . . . . . . . . c25814_2n7o 1 . 7 . 1024 . 1 1 5 PRO O O -3.720 5.269 -0.520 . . . 1.0 . . . . . . . . . . . . A . 7 PRO O . . . . . . . . . c25814_2n7o 1 . 7 . 1025 . 1 1 6 . C C -3.233 1.295 -1.381 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 C . . . . . . . . . c25814_2n7o 1 . 7 . 1026 . 1 1 6 . CA C -3.086 2.519 -0.421 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CA . . . . . . . . . c25814_2n7o 1 . 7 . 1027 . 1 1 6 . CB C -2.491 2.041 0.938 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CB . . . . . . . . . c25814_2n7o 1 . 7 . 1028 . 1 1 6 . CD1 C -0.835 3.020 2.578 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD1 . . . . . . . . . c25814_2n7o 1 . 7 . 1029 . 1 1 6 . CD2 C -3.015 4.027 2.432 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD2 . . . . . . . . . c25814_2n7o 1 . 7 . 1030 . 1 1 6 . CE1 C -0.438 3.946 3.531 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE1 . . . . . . . . . c25814_2n7o 1 . 7 . 1031 . 1 1 6 . CE2 C -2.646 4.987 3.376 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE2 . . . . . . . . . c25814_2n7o 1 . 7 . 1032 . 1 1 6 . CE3 C -3.524 5.996 3.778 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE3 . . . . . . . . . c25814_2n7o 1 . 7 . 1033 . 1 1 6 . CE4 C -3.112 6.948 4.708 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE4 . . . . . . . . . c25814_2n7o 1 . 7 . 1034 . 1 1 6 . CG C -2.106 3.065 2.012 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CG . . . . . . . . . c25814_2n7o 1 . 7 . 1035 . 1 1 6 . CZ1 C -1.321 4.944 3.934 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ1 . . . . . . . . . c25814_2n7o 1 . 7 . 1036 . 1 1 6 . CZ2 C -0.934 5.910 4.858 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ2 . . . . . . . . . c25814_2n7o 1 . 7 . 1037 . 1 1 6 . CZ3 C -1.827 6.906 5.243 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ3 . . . . . . . . . c25814_2n7o 1 . 7 . 1038 . 1 1 6 . H H -1.303 3.453 -1.269 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 H . . . . . . . . . c25814_2n7o 1 . 7 . 1039 . 1 1 6 . HA H -4.106 2.871 -0.196 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HA . . . . . . . . . c25814_2n7o 1 . 7 . 1040 . 1 1 6 . HB1 H -1.618 1.398 0.741 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB1 . . . . . . . . . c25814_2n7o 1 . 7 . 1041 . 1 1 6 . HB2 H -3.220 1.353 1.389 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB2 . . . . . . . . . c25814_2n7o 1 . 7 . 1042 . 1 1 6 . HD1 H -0.144 2.266 2.245 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD1 . . . . . . . . . c25814_2n7o 1 . 7 . 1043 . 1 1 6 . HD2 H -3.983 4.005 1.960 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD2 . . . . . . . . . c25814_2n7o 1 . 7 . 1044 . 1 1 6 . HE1 H 0.563 3.883 3.934 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE1 . . . . . . . . . c25814_2n7o 1 . 7 . 1045 . 1 1 6 . HE3 H -4.525 6.055 3.372 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE3 . . . . . . . . . c25814_2n7o 1 . 7 . 1046 . 1 1 6 . HE4 H -3.795 7.728 5.013 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE4 . . . . . . . . . c25814_2n7o 1 . 7 . 1047 . 1 1 6 . HZ2 H 0.068 5.886 5.266 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ2 . . . . . . . . . c25814_2n7o 1 . 7 . 1048 . 1 1 6 . HZ23 H -1.519 7.655 5.960 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ23 . . . . . . . . . c25814_2n7o 1 . 7 . 1049 . 1 1 6 . N N -2.289 3.617 -1.039 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 N . . . . . . . . . c25814_2n7o 1 . 7 . 1050 . 1 1 6 . O O -4.343 0.808 -1.603 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 O . . . . . . . . . c25814_2n7o 1 . 7 . 1051 . 1 1 7 ARG C C -1.567 -1.637 -1.429 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . c25814_2n7o 1 . 7 . 1052 . 1 1 7 ARG CA C -2.028 -0.589 -2.490 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . c25814_2n7o 1 . 7 . 1053 . 1 1 7 ARG CB C -1.024 -0.559 -3.668 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . c25814_2n7o 1 . 7 . 1054 . 1 1 7 ARG CD C -0.390 0.300 -6.032 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . c25814_2n7o 1 . 7 . 1055 . 1 1 7 ARG CG C -1.434 0.291 -4.898 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . c25814_2n7o 1 . 7 . 1056 . 1 1 7 ARG CZ C 0.509 -1.342 -7.698 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . c25814_2n7o 1 . 7 . 1057 . 1 1 7 ARG H H -1.253 1.253 -1.555 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . c25814_2n7o 1 . 7 . 1058 . 1 1 7 ARG HA H -3.021 -0.877 -2.896 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . c25814_2n7o 1 . 7 . 1059 . 1 1 7 ARG HB2 H -0.034 -0.239 -3.294 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . c25814_2n7o 1 . 7 . 1060 . 1 1 7 ARG HB3 H -0.862 -1.596 -4.017 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . c25814_2n7o 1 . 7 . 1061 . 1 1 7 ARG HD2 H -0.657 1.086 -6.766 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . c25814_2n7o 1 . 7 . 1062 . 1 1 7 ARG HD3 H 0.605 0.579 -5.631 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . c25814_2n7o 1 . 7 . 1063 . 1 1 7 ARG HG2 H -2.409 -0.054 -5.295 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . c25814_2n7o 1 . 7 . 1064 . 1 1 7 ARG HG3 H -1.611 1.336 -4.575 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . c25814_2n7o 1 . 7 . 1065 . 1 1 7 ARG HH11 H 1.416 0.392 -7.765 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . c25814_2n7o 1 . 7 . 1066 . 1 1 7 ARG HH12 H 1.999 -0.898 -8.944 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . c25814_2n7o 1 . 7 . 1067 . 1 1 7 ARG HH21 H -0.310 -3.087 -7.730 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . c25814_2n7o 1 . 7 . 1068 . 1 1 7 ARG HH22 H 1.064 -2.799 -8.933 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . c25814_2n7o 1 . 7 . 1069 . 1 1 7 ARG N N -2.100 0.758 -1.872 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . c25814_2n7o 1 . 7 . 1070 . 1 1 7 ARG NE N -0.335 -1.017 -6.721 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . c25814_2n7o 1 . 7 . 1071 . 1 1 7 ARG NH1 N 1.411 -0.535 -8.194 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . c25814_2n7o 1 . 7 . 1072 . 1 1 7 ARG NH2 N 0.423 -2.538 -8.182 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . c25814_2n7o 1 . 7 . 1073 . 1 1 7 ARG O O -0.653 -1.393 -0.629 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . c25814_2n7o 1 . 7 . 1074 . 1 1 8 TRP C C -0.877 -4.944 -1.275 . . . 1.0 . . . . . . . . . . . . A . 10 TRP C . . . . . . . . . c25814_2n7o 1 . 7 . 1075 . 1 1 8 TRP CA C -1.821 -3.939 -0.545 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CA . . . . . . . . . c25814_2n7o 1 . 7 . 1076 . 1 1 8 TRP CB C -3.134 -4.577 -0.033 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CB . . . . . . . . . c25814_2n7o 1 . 7 . 1077 . 1 1 8 TRP CD1 C -2.940 -7.106 0.520 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD1 . . . . . . . . . c25814_2n7o 1 . 7 . 1078 . 1 1 8 TRP CD2 C -2.620 -5.765 2.264 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD2 . . . . . . . . . c25814_2n7o 1 . 7 . 1079 . 1 1 8 TRP CE2 C -2.422 -7.113 2.658 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE2 . . . . . . . . . c25814_2n7o 1 . 7 . 1080 . 1 1 8 TRP CE3 C -2.423 -4.708 3.185 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE3 . . . . . . . . . c25814_2n7o 1 . 7 . 1081 . 1 1 8 TRP CG C -2.945 -5.759 0.922 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CG . . . . . . . . . c25814_2n7o 1 . 7 . 1082 . 1 1 8 TRP CH2 C -1.833 -6.357 4.880 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CH2 . . . . . . . . . c25814_2n7o 1 . 7 . 1083 . 1 1 8 TRP CZ2 C -2.019 -7.410 3.980 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ2 . . . . . . . . . c25814_2n7o 1 . 7 . 1084 . 1 1 8 TRP CZ3 C -2.034 -5.027 4.488 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ3 . . . . . . . . . c25814_2n7o 1 . 7 . 1085 . 1 1 8 TRP H H -2.716 -3.011 -2.306 . . . 1.0 . . . . . . . . . . . . A . 10 TRP H . . . . . . . . . c25814_2n7o 1 . 7 . 1086 . 1 1 8 TRP HA H -1.316 -3.534 0.359 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HA . . . . . . . . . c25814_2n7o 1 . 7 . 1087 . 1 1 8 TRP HB2 H -3.740 -3.811 0.480 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB2 . . . . . . . . . c25814_2n7o 1 . 7 . 1088 . 1 1 8 TRP HB3 H -3.744 -4.906 -0.893 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB3 . . . . . . . . . c25814_2n7o 1 . 7 . 1089 . 1 1 8 TRP HD1 H -3.083 -7.403 -0.511 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HD1 . . . . . . . . . c25814_2n7o 1 . 7 . 1090 . 1 1 8 TRP HE1 H -2.509 -8.990 1.567 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE1 . . . . . . . . . c25814_2n7o 1 . 7 . 1091 . 1 1 8 TRP HE3 H -2.559 -3.680 2.882 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE3 . . . . . . . . . c25814_2n7o 1 . 7 . 1092 . 1 1 8 TRP HH2 H -1.526 -6.572 5.893 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HH2 . . . . . . . . . c25814_2n7o 1 . 7 . 1093 . 1 1 8 TRP HZ2 H -1.853 -8.432 4.287 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ2 . . . . . . . . . c25814_2n7o 1 . 7 . 1094 . 1 1 8 TRP HZ3 H -1.881 -4.234 5.206 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ3 . . . . . . . . . c25814_2n7o 1 . 7 . 1095 . 1 1 8 TRP N N -2.186 -2.824 -1.451 . . . 1.0 . . . . . . . . . . . . A . 10 TRP N . . . . . . . . . c25814_2n7o 1 . 7 . 1096 . 1 1 8 TRP NE1 N -2.625 -7.970 1.588 . . . 1.0 . . . . . . . . . . . . A . 10 TRP NE1 . . . . . . . . . c25814_2n7o 1 . 7 . 1097 . 1 1 8 TRP O O -1.190 -5.495 -2.334 . . . 1.0 . . . . . . . . . . . . A . 10 TRP O . . . . . . . . . c25814_2n7o 1 . 7 . 1098 . 1 1 9 LYS C C 1.050 -7.561 -0.112 . . . 1.0 . . . . . . . . . . . . A . 11 LYS C . . . . . . . . . c25814_2n7o 1 . 7 . 1099 . 1 1 9 LYS CA C 1.206 -6.284 -1.002 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CA . . . . . . . . . c25814_2n7o 1 . 7 . 1100 . 1 1 9 LYS CB C 2.638 -5.684 -0.953 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CB . . . . . . . . . c25814_2n7o 1 . 7 . 1101 . 1 1 9 LYS CD C 4.355 -4.045 -2.034 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CD . . . . . . . . . c25814_2n7o 1 . 7 . 1102 . 1 1 9 LYS CE C 4.512 -2.962 -0.944 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CE . . . . . . . . . c25814_2n7o 1 . 7 . 1103 . 1 1 9 LYS CG C 2.978 -4.745 -2.136 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CG . . . . . . . . . c25814_2n7o 1 . 7 . 1104 . 1 1 9 LYS H H 0.337 -4.702 0.268 . . . 1.0 . . . . . . . . . . . . A . 11 LYS H . . . . . . . . . c25814_2n7o 1 . 7 . 1105 . 1 1 9 LYS HA H 1.019 -6.623 -2.042 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HA . . . . . . . . . c25814_2n7o 1 . 7 . 1106 . 1 1 9 LYS HB2 H 2.791 -5.162 0.012 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB2 . . . . . . . . . c25814_2n7o 1 . 7 . 1107 . 1 1 9 LYS HB3 H 3.374 -6.506 -0.941 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB3 . . . . . . . . . c25814_2n7o 1 . 7 . 1108 . 1 1 9 LYS HD2 H 5.137 -4.813 -1.889 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD2 . . . . . . . . . c25814_2n7o 1 . 7 . 1109 . 1 1 9 LYS HD3 H 4.595 -3.591 -3.014 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD3 . . . . . . . . . c25814_2n7o 1 . 7 . 1110 . 1 1 9 LYS HE2 H 4.318 -3.385 0.061 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE2 . . . . . . . . . c25814_2n7o 1 . 7 . 1111 . 1 1 9 LYS HE3 H 5.572 -2.634 -0.920 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE3 . . . . . . . . . c25814_2n7o 1 . 7 . 1112 . 1 1 9 LYS HG2 H 2.945 -5.331 -3.075 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG2 . . . . . . . . . c25814_2n7o 1 . 7 . 1113 . 1 1 9 LYS HG3 H 2.185 -3.984 -2.260 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG3 . . . . . . . . . c25814_2n7o 1 . 7 . 1114 . 1 1 9 LYS HZ1 H 2.743 -1.890 -1.709 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ1 . . . . . . . . . c25814_2n7o 1 . 7 . 1115 . 1 1 9 LYS N N 0.256 -5.204 -0.627 . . . 1.0 . . . . . . . . . . . . A . 11 LYS N . . . . . . . . . c25814_2n7o 1 . 7 . 1116 . 1 1 9 LYS NZ N 3.618 -1.808 -1.184 . . . 1.0 . . . . . . . . . . . . A . 11 LYS NZ . . . . . . . . . c25814_2n7o 1 . 7 . 1117 . 1 1 9 LYS O O 0.948 -8.676 -0.616 . . . 1.0 . . . . . . . . . . . . A . 11 LYS O . . . . . . . . . c25814_2n7o 1 . 7 . 1118 . 1 1 10 NH2 HN1 H 0.911 -6.558 1.609 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN1 . . . . . . . . . c25814_2n7o 1 . 7 . 1119 . 1 1 10 NH2 HN2 H 0.810 -8.395 1.649 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN2 . . . . . . . . . c25814_2n7o 1 . 7 . 1120 . 1 1 10 NH2 N N 1.034 -7.498 1.210 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 N . . . . . . . . . c25814_2n7o 1 . 8 . 1121 . 1 1 1 ACE C C 1.870 -3.668 2.844 . . . 1.0 . . . . . . . . . . . . A . 3 ACE C . . . . . . . . . c25814_2n7o 1 . 8 . 1122 . 1 1 1 ACE CH3 C 2.755 -4.697 3.517 . . . 1.0 . . . . . . . . . . . . A . 3 ACE CH3 . . . . . . . . . c25814_2n7o 1 . 8 . 1123 . 1 1 1 ACE H1 H 2.296 -5.081 4.445 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H1 . . . . . . . . . c25814_2n7o 1 . 8 . 1124 . 1 1 1 ACE H2 H 2.914 -5.565 2.851 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H2 . . . . . . . . . c25814_2n7o 1 . 8 . 1125 . 1 1 1 ACE H3 H 3.747 -4.277 3.761 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H3 . . . . . . . . . c25814_2n7o 1 . 8 . 1126 . 1 1 1 ACE O O 1.487 -3.828 1.686 . . . 1.0 . . . . . . . . . . . . A . 3 ACE O . . . . . . . . . c25814_2n7o 1 . 8 . 1127 . 1 1 2 NLE C C 1.458 -0.283 2.618 . . . 1.0 . . . . . . . . . . . . A . 4 NLE C . . . . . . . . . c25814_2n7o 1 . 8 . 1128 . 1 1 2 NLE CA C 0.643 -1.531 3.088 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CA . . . . . . . . . c25814_2n7o 1 . 8 . 1129 . 1 1 2 NLE CB C -0.401 -1.243 4.189 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CB . . . . . . . . . c25814_2n7o 1 . 8 . 1130 . 1 1 2 NLE CD C -2.775 -0.324 4.717 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CD . . . . . . . . . c25814_2n7o 1 . 8 . 1131 . 1 1 2 NLE CE C -2.536 0.365 6.067 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CE . . . . . . . . . c25814_2n7o 1 . 8 . 1132 . 1 1 2 NLE CG C -1.549 -0.293 3.788 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CG . . . . . . . . . c25814_2n7o 1 . 8 . 1133 . 1 1 2 NLE H H 1.954 -2.601 4.521 . . . 1.0 . . . . . . . . . . . . A . 4 NLE H . . . . . . . . . c25814_2n7o 1 . 8 . 1134 . 1 1 2 NLE HA H 0.051 -1.926 2.238 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HA . . . . . . . . . c25814_2n7o 1 . 8 . 1135 . 1 1 2 NLE HB2 H 0.113 -0.840 5.077 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB2 . . . . . . . . . c25814_2n7o 1 . 8 . 1136 . 1 1 2 NLE HB3 H -0.846 -2.204 4.495 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB3 . . . . . . . . . c25814_2n7o 1 . 8 . 1137 . 1 1 2 NLE HD2 H -3.116 -1.365 4.870 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD2 . . . . . . . . . c25814_2n7o 1 . 8 . 1138 . 1 1 2 NLE HD3 H -3.616 0.185 4.210 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD3 . . . . . . . . . c25814_2n7o 1 . 8 . 1139 . 1 1 2 NLE HE1 H -2.243 1.424 5.935 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE1 . . . . . . . . . c25814_2n7o 1 . 8 . 1140 . 1 1 2 NLE HE2 H -3.449 0.353 6.689 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE2 . . . . . . . . . c25814_2n7o 1 . 8 . 1141 . 1 1 2 NLE HE3 H -1.735 -0.133 6.646 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE3 . . . . . . . . . c25814_2n7o 1 . 8 . 1142 . 1 1 2 NLE HG2 H -1.889 -0.499 2.754 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG2 . . . . . . . . . c25814_2n7o 1 . 8 . 1143 . 1 1 2 NLE HG3 H -1.146 0.731 3.760 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG3 . . . . . . . . . c25814_2n7o 1 . 8 . 1144 . 1 1 2 NLE N N 1.541 -2.612 3.585 . . . 1.0 . . . . . . . . . . . . A . 4 NLE N . . . . . . . . . c25814_2n7o 1 . 8 . 1145 . 1 1 2 NLE O O 2.223 0.328 3.369 . . . 1.0 . . . . . . . . . . . . A . 4 NLE O . . . . . . . . . c25814_2n7o 1 . 8 . 1146 . 1 1 3 ASP C C 1.269 2.247 0.044 . . . 1.0 . . . . . . . . . . . . A . 5 ASP C . . . . . . . . . c25814_2n7o 1 . 8 . 1147 . 1 1 3 ASP CA C 2.116 1.043 0.602 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CA . . . . . . . . . c25814_2n7o 1 . 8 . 1148 . 1 1 3 ASP CB C 2.785 0.303 -0.586 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CB . . . . . . . . . c25814_2n7o 1 . 8 . 1149 . 1 1 3 ASP CG C 3.944 -0.641 -0.248 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CG . . . . . . . . . c25814_2n7o 1 . 8 . 1150 . 1 1 3 ASP H H 0.534 -0.501 0.887 . . . 1.0 . . . . . . . . . . . . A . 5 ASP H . . . . . . . . . c25814_2n7o 1 . 8 . 1151 . 1 1 3 ASP HA H 2.914 1.431 1.265 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HA . . . . . . . . . c25814_2n7o 1 . 8 . 1152 . 1 1 3 ASP HB2 H 2.022 -0.217 -1.197 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB2 . . . . . . . . . c25814_2n7o 1 . 8 . 1153 . 1 1 3 ASP HB3 H 3.204 1.053 -1.276 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB3 . . . . . . . . . c25814_2n7o 1 . 8 . 1154 . 1 1 3 ASP N N 1.275 0.059 1.340 . . . 1.0 . . . . . . . . . . . . A . 5 ASP N . . . . . . . . . c25814_2n7o 1 . 8 . 1155 . 1 1 3 ASP O O 0.176 2.007 -0.482 . . . 1.0 . . . . . . . . . . . . A . 5 ASP O . . . . . . . . . c25814_2n7o 1 . 8 . 1156 . 1 1 3 ASP OD1 O 5.091 -0.202 -0.161 . . . 1.0 . . . . . . . . . . . . A . 5 ASP OD1 . . . . . . . . . c25814_2n7o 1 . 8 . 1157 . 1 1 4 PRO C C 0.763 4.736 -2.017 . . . 1.0 . . . . . . . . . . . . A . 6 PRO C . . . . . . . . . c25814_2n7o 1 . 8 . 1158 . 1 1 4 PRO CA C 0.895 4.680 -0.444 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CA . . . . . . . . . c25814_2n7o 1 . 8 . 1159 . 1 1 4 PRO CB C 1.637 5.888 0.162 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CB . . . . . . . . . c25814_2n7o 1 . 8 . 1160 . 1 1 4 PRO CD C 3.001 3.957 0.658 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CD . . . . . . . . . c25814_2n7o 1 . 8 . 1161 . 1 1 4 PRO CG C 3.094 5.439 0.295 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CG . . . . . . . . . c25814_2n7o 1 . 8 . 1162 . 1 1 4 PRO HA H -0.109 4.635 0.010 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HA . . . . . . . . . c25814_2n7o 1 . 8 . 1163 . 1 1 4 PRO HB2 H 1.532 6.814 -0.435 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 8 . 1164 . 1 1 4 PRO HB3 H 1.223 6.116 1.164 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 8 . 1165 . 1 1 4 PRO HD2 H 3.852 3.386 0.233 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 8 . 1166 . 1 1 4 PRO HD3 H 3.004 3.811 1.756 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 8 . 1167 . 1 1 4 PRO HG2 H 3.616 5.558 -0.676 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 8 . 1168 . 1 1 4 PRO HG3 H 3.659 6.027 1.042 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 8 . 1169 . 1 1 4 PRO N N 1.704 3.542 0.087 . . . 1.0 . . . . . . . . . . . . A . 6 PRO N . . . . . . . . . c25814_2n7o 1 . 8 . 1170 . 1 1 4 PRO O O 1.713 4.322 -2.695 . . . 1.0 . . . . . . . . . . . . A . 6 PRO O . . . . . . . . . c25814_2n7o 1 . 8 . 1171 . 1 1 5 PRO C C -2.760 4.970 -1.751 . . . 1.0 . . . . . . . . . . . . A . 7 PRO C . . . . . . . . . c25814_2n7o 1 . 8 . 1172 . 1 1 5 PRO CA C -1.504 5.891 -1.980 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CA . . . . . . . . . c25814_2n7o 1 . 8 . 1173 . 1 1 5 PRO CB C -1.737 7.049 -2.975 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CB . . . . . . . . . c25814_2n7o 1 . 8 . 1174 . 1 1 5 PRO CD C -0.365 5.425 -4.123 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CD . . . . . . . . . c25814_2n7o 1 . 8 . 1175 . 1 1 5 PRO CG C -1.484 6.441 -4.358 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CG . . . . . . . . . c25814_2n7o 1 . 8 . 1176 . 1 1 5 PRO HA H -1.229 6.337 -1.007 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HA . . . . . . . . . c25814_2n7o 1 . 8 . 1177 . 1 1 5 PRO HB2 H -2.743 7.502 -2.889 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 8 . 1178 . 1 1 5 PRO HB3 H -1.015 7.868 -2.782 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 8 . 1179 . 1 1 5 PRO HD2 H -0.553 4.472 -4.655 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 8 . 1180 . 1 1 5 PRO HD3 H 0.605 5.818 -4.482 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 8 . 1181 . 1 1 5 PRO HG2 H -2.394 5.924 -4.716 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 8 . 1182 . 1 1 5 PRO HG3 H -1.220 7.200 -5.118 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 8 . 1183 . 1 1 5 PRO N N -0.346 5.231 -2.656 . . . 1.0 . . . . . . . . . . . . A . 7 PRO N . . . . . . . . . c25814_2n7o 1 . 8 . 1184 . 1 1 5 PRO O O -3.857 5.225 -2.258 . . . 1.0 . . . . . . . . . . . . A . 7 PRO O . . . . . . . . . c25814_2n7o 1 . 8 . 1185 . 1 1 6 . C C -3.502 1.600 -1.377 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 C . . . . . . . . . c25814_2n7o 1 . 8 . 1186 . 1 1 6 . CA C -3.656 2.937 -0.586 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CA . . . . . . . . . c25814_2n7o 1 . 8 . 1187 . 1 1 6 . CB C -3.801 2.742 0.965 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CB . . . . . . . . . c25814_2n7o 1 . 8 . 1188 . 1 1 6 . CD1 C -1.505 2.699 2.055 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD1 . . . . . . . . . c25814_2n7o 1 . 8 . 1189 . 1 1 6 . CD2 C -3.013 4.473 2.654 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD2 . . . . . . . . . c25814_2n7o 1 . 8 . 1190 . 1 1 6 . CE1 C -0.509 3.242 2.860 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE1 . . . . . . . . . c25814_2n7o 1 . 8 . 1191 . 1 1 6 . CE2 C -2.033 5.054 3.461 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE2 . . . . . . . . . c25814_2n7o 1 . 8 . 1192 . 1 1 6 . CE3 C -2.272 6.237 4.162 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE3 . . . . . . . . . c25814_2n7o 1 . 8 . 1193 . 1 1 6 . CE4 C -1.268 6.797 4.948 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE4 . . . . . . . . . c25814_2n7o 1 . 8 . 1194 . 1 1 6 . CG C -2.748 3.309 1.941 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CG . . . . . . . . . c25814_2n7o 1 . 8 . 1195 . 1 1 6 . CZ1 C -0.746 4.422 3.562 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ1 . . . . . . . . . c25814_2n7o 1 . 8 . 1196 . 1 1 6 . CZ2 C 0.242 5.005 4.357 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ2 . . . . . . . . . c25814_2n7o 1 . 8 . 1197 . 1 1 6 . CZ3 C -0.021 6.186 5.045 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ3 . . . . . . . . . c25814_2n7o 1 . 8 . 1198 . 1 1 6 . H H -1.639 3.784 -0.592 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 H . . . . . . . . . c25814_2n7o 1 . 8 . 1199 . 1 1 6 . HA H -4.632 3.334 -0.919 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HA . . . . . . . . . c25814_2n7o 1 . 8 . 1200 . 1 1 6 . HB1 H -3.925 1.673 1.203 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB1 . . . . . . . . . c25814_2n7o 1 . 8 . 1201 . 1 1 6 . HB2 H -4.783 3.157 1.234 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB2 . . . . . . . . . c25814_2n7o 1 . 8 . 1202 . 1 1 6 . HD1 H -1.319 1.792 1.500 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD1 . . . . . . . . . c25814_2n7o 1 . 8 . 1203 . 1 1 6 . HD2 H -3.993 4.905 2.553 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD2 . . . . . . . . . c25814_2n7o 1 . 8 . 1204 . 1 1 6 . HE1 H 0.447 2.739 2.924 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE1 . . . . . . . . . c25814_2n7o 1 . 8 . 1205 . 1 1 6 . HE3 H -3.230 6.734 4.104 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE3 . . . . . . . . . c25814_2n7o 1 . 8 . 1206 . 1 1 6 . HE4 H -1.459 7.714 5.488 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE4 . . . . . . . . . c25814_2n7o 1 . 8 . 1207 . 1 1 6 . HZ2 H 1.219 4.551 4.452 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ2 . . . . . . . . . c25814_2n7o 1 . 8 . 1208 . 1 1 6 . HZ23 H 0.748 6.632 5.659 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ23 . . . . . . . . . c25814_2n7o 1 . 8 . 1209 . 1 1 6 . N N -2.586 3.909 -0.954 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 N . . . . . . . . . c25814_2n7o 1 . 8 . 1210 . 1 1 6 . O O -4.366 1.255 -2.188 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 O . . . . . . . . . c25814_2n7o 1 . 8 . 1211 . 1 1 7 ARG C C -1.540 -1.465 -0.958 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . c25814_2n7o 1 . 8 . 1212 . 1 1 7 ARG CA C -2.032 -0.344 -1.928 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . c25814_2n7o 1 . 8 . 1213 . 1 1 7 ARG CB C -0.907 0.000 -2.946 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . c25814_2n7o 1 . 8 . 1214 . 1 1 7 ARG CD C -2.275 0.814 -5.004 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . c25814_2n7o 1 . 8 . 1215 . 1 1 7 ARG CG C -1.161 1.122 -3.985 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . c25814_2n7o 1 . 8 . 1216 . 1 1 7 ARG CZ C -3.342 2.979 -5.696 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . c25814_2n7o 1 . 8 . 1217 . 1 1 7 ARG H H -1.693 1.372 -0.600 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . c25814_2n7o 1 . 8 . 1218 . 1 1 7 ARG HA H -2.912 -0.725 -2.485 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . c25814_2n7o 1 . 8 . 1219 . 1 1 7 ARG HB2 H 0.003 0.267 -2.379 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . c25814_2n7o 1 . 8 . 1220 . 1 1 7 ARG HB3 H -0.627 -0.920 -3.487 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . c25814_2n7o 1 . 8 . 1221 . 1 1 7 ARG HD2 H -1.990 -0.062 -5.619 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . c25814_2n7o 1 . 8 . 1222 . 1 1 7 ARG HD3 H -3.216 0.515 -4.504 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . c25814_2n7o 1 . 8 . 1223 . 1 1 7 ARG HG2 H -1.382 2.072 -3.460 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . c25814_2n7o 1 . 8 . 1224 . 1 1 7 ARG HG3 H -0.222 1.330 -4.536 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . c25814_2n7o 1 . 8 . 1225 . 1 1 7 ARG HH11 H -4.011 2.336 -3.958 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . c25814_2n7o 1 . 8 . 1226 . 1 1 7 ARG HH12 H -4.682 3.935 -4.566 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . c25814_2n7o 1 . 8 . 1227 . 1 1 7 ARG HH21 H -2.776 3.720 -7.385 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . c25814_2n7o 1 . 8 . 1228 . 1 1 7 ARG HH22 H -4.071 4.661 -6.458 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . c25814_2n7o 1 . 8 . 1229 . 1 1 7 ARG N N -2.402 0.867 -1.148 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . c25814_2n7o 1 . 8 . 1230 . 1 1 7 ARG NE N -2.489 1.975 -5.907 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . c25814_2n7o 1 . 8 . 1231 . 1 1 7 ARG NH1 N -4.113 3.090 -4.646 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . c25814_2n7o 1 . 8 . 1232 . 1 1 7 ARG NH2 N -3.400 3.906 -6.597 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . c25814_2n7o 1 . 8 . 1233 . 1 1 7 ARG O O -0.887 -1.194 0.055 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . c25814_2n7o 1 . 8 . 1234 . 1 1 8 TRP C C -0.538 -4.894 -1.212 . . . 1.0 . . . . . . . . . . . . A . 10 TRP C . . . . . . . . . c25814_2n7o 1 . 8 . 1235 . 1 1 8 TRP CA C -1.446 -3.891 -0.428 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CA . . . . . . . . . c25814_2n7o 1 . 8 . 1236 . 1 1 8 TRP CB C -2.761 -4.511 0.105 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CB . . . . . . . . . c25814_2n7o 1 . 8 . 1237 . 1 1 8 TRP CD1 C -2.744 -7.073 0.500 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD1 . . . . . . . . . c25814_2n7o 1 . 8 . 1238 . 1 1 8 TRP CD2 C -2.068 -5.875 2.247 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD2 . . . . . . . . . c25814_2n7o 1 . 8 . 1239 . 1 1 8 TRP CE2 C -1.903 -7.255 2.524 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE2 . . . . . . . . . c25814_2n7o 1 . 8 . 1240 . 1 1 8 TRP CE3 C -1.648 -4.897 3.183 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE3 . . . . . . . . . c25814_2n7o 1 . 8 . 1241 . 1 1 8 TRP CG C -2.584 -5.759 0.973 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CG . . . . . . . . . c25814_2n7o 1 . 8 . 1242 . 1 1 8 TRP CH2 C -0.892 -6.692 4.647 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CH2 . . . . . . . . . c25814_2n7o 1 . 8 . 1243 . 1 1 8 TRP CZ2 C -1.296 -7.668 3.731 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ2 . . . . . . . . . c25814_2n7o 1 . 8 . 1244 . 1 1 8 TRP CZ3 C -1.070 -5.329 4.379 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ3 . . . . . . . . . c25814_2n7o 1 . 8 . 1245 . 1 1 8 TRP H H -2.285 -2.884 -2.181 . . . 1.0 . . . . . . . . . . . . A . 10 TRP H . . . . . . . . . c25814_2n7o 1 . 8 . 1246 . 1 1 8 TRP HA H -0.896 -3.542 0.471 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HA . . . . . . . . . c25814_2n7o 1 . 8 . 1247 . 1 1 8 TRP HB2 H -3.307 -3.751 0.690 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB2 . . . . . . . . . c25814_2n7o 1 . 8 . 1248 . 1 1 8 TRP HB3 H -3.419 -4.759 -0.745 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB3 . . . . . . . . . c25814_2n7o 1 . 8 . 1249 . 1 1 8 TRP HD1 H -3.045 -7.289 -0.517 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HD1 . . . . . . . . . c25814_2n7o 1 . 8 . 1250 . 1 1 8 TRP HE1 H -2.317 -9.047 1.372 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE1 . . . . . . . . . c25814_2n7o 1 . 8 . 1251 . 1 1 8 TRP HE3 H -1.764 -3.843 2.972 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE3 . . . . . . . . . c25814_2n7o 1 . 8 . 1252 . 1 1 8 TRP HH2 H -0.425 -6.996 5.573 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HH2 . . . . . . . . . c25814_2n7o 1 . 8 . 1253 . 1 1 8 TRP HZ2 H -1.133 -8.716 3.925 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ2 . . . . . . . . . c25814_2n7o 1 . 8 . 1254 . 1 1 8 TRP HZ3 H -0.742 -4.598 5.104 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ3 . . . . . . . . . c25814_2n7o 1 . 8 . 1255 . 1 1 8 TRP N N -1.824 -2.736 -1.281 . . . 1.0 . . . . . . . . . . . . A . 10 TRP N . . . . . . . . . c25814_2n7o 1 . 8 . 1256 . 1 1 8 TRP NE1 N -2.338 -8.025 1.456 . . . 1.0 . . . . . . . . . . . . A . 10 TRP NE1 . . . . . . . . . c25814_2n7o 1 . 8 . 1257 . 1 1 8 TRP O O -0.896 -5.424 -2.268 . . . 1.0 . . . . . . . . . . . . A . 10 TRP O . . . . . . . . . c25814_2n7o 1 . 8 . 1258 . 1 1 9 LYS C C 1.266 -7.592 -0.334 . . . 1.0 . . . . . . . . . . . . A . 11 LYS C . . . . . . . . . c25814_2n7o 1 . 8 . 1259 . 1 1 9 LYS CA C 1.554 -6.246 -1.072 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CA . . . . . . . . . c25814_2n7o 1 . 8 . 1260 . 1 1 9 LYS CB C 2.995 -5.727 -0.806 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CB . . . . . . . . . c25814_2n7o 1 . 8 . 1261 . 1 1 9 LYS CD C 4.758 -3.860 -1.250 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CD . . . . . . . . . c25814_2n7o 1 . 8 . 1262 . 1 1 9 LYS CE C 4.638 -3.005 0.035 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CE . . . . . . . . . c25814_2n7o 1 . 8 . 1263 . 1 1 9 LYS CG C 3.480 -4.588 -1.736 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CG . . . . . . . . . c25814_2n7o 1 . 8 . 1264 . 1 1 9 LYS H H 0.770 -4.670 0.268 . . . 1.0 . . . . . . . . . . . . A . 11 LYS H . . . . . . . . . c25814_2n7o 1 . 8 . 1265 . 1 1 9 LYS HA H 1.452 -6.417 -2.164 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HA . . . . . . . . . c25814_2n7o 1 . 8 . 1266 . 1 1 9 LYS HB2 H 3.076 -5.422 0.255 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB2 . . . . . . . . . c25814_2n7o 1 . 8 . 1267 . 1 1 9 LYS HB3 H 3.706 -6.566 -0.893 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB3 . . . . . . . . . c25814_2n7o 1 . 8 . 1268 . 1 1 9 LYS HD2 H 5.567 -4.602 -1.112 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD2 . . . . . . . . . c25814_2n7o 1 . 8 . 1269 . 1 1 9 LYS HD3 H 5.121 -3.204 -2.065 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD3 . . . . . . . . . c25814_2n7o 1 . 8 . 1270 . 1 1 9 LYS HE2 H 4.362 -3.644 0.895 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE2 . . . . . . . . . c25814_2n7o 1 . 8 . 1271 . 1 1 9 LYS HE3 H 5.634 -2.599 0.303 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE3 . . . . . . . . . c25814_2n7o 1 . 8 . 1272 . 1 1 9 LYS HG2 H 3.659 -5.003 -2.748 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG2 . . . . . . . . . c25814_2n7o 1 . 8 . 1273 . 1 1 9 LYS HG3 H 2.675 -3.843 -1.883 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG3 . . . . . . . . . c25814_2n7o 1 . 8 . 1274 . 1 1 9 LYS HZ1 H 2.622 -2.125 -0.123 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ1 . . . . . . . . . c25814_2n7o 1 . 8 . 1275 . 1 1 9 LYS N N 0.611 -5.197 -0.605 . . . 1.0 . . . . . . . . . . . . A . 11 LYS N . . . . . . . . . c25814_2n7o 1 . 8 . 1276 . 1 1 9 LYS NZ N 3.628 -1.931 -0.107 . . . 1.0 . . . . . . . . . . . . A . 11 LYS NZ . . . . . . . . . c25814_2n7o 1 . 8 . 1277 . 1 1 9 LYS O O 1.808 -7.916 0.721 . . . 1.0 . . . . . . . . . . . . A . 11 LYS O . . . . . . . . . c25814_2n7o 1 . 8 . 1278 . 1 1 10 NH2 HN1 H -0.244 -8.035 -1.545 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN1 . . . . . . . . . c25814_2n7o 1 . 8 . 1279 . 1 1 10 NH2 HN2 H 0.198 -9.214 -0.212 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN2 . . . . . . . . . c25814_2n7o 1 . 8 . 1280 . 1 1 10 NH2 N N 0.389 -8.433 -0.845 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 N . . . . . . . . . c25814_2n7o 1 . 9 . 1281 . 1 1 1 ACE C C 1.365 -4.193 3.132 . . . 1.0 . . . . . . . . . . . . A . 3 ACE C . . . . . . . . . c25814_2n7o 1 . 9 . 1282 . 1 1 1 ACE CH3 C 2.295 -5.008 4.011 . . . 1.0 . . . . . . . . . . . . A . 3 ACE CH3 . . . . . . . . . c25814_2n7o 1 . 9 . 1283 . 1 1 1 ACE H1 H 3.354 -4.828 3.750 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H1 . . . . . . . . . c25814_2n7o 1 . 9 . 1284 . 1 1 1 ACE H2 H 2.151 -4.773 5.081 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H2 . . . . . . . . . c25814_2n7o 1 . 9 . 1285 . 1 1 1 ACE H3 H 2.100 -6.088 3.885 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H3 . . . . . . . . . c25814_2n7o 1 . 9 . 1286 . 1 1 1 ACE O O 0.589 -4.750 2.359 . . . 1.0 . . . . . . . . . . . . A . 3 ACE O . . . . . . . . . c25814_2n7o 1 . 9 . 1287 . 1 1 2 NLE C C 1.405 -0.630 2.141 . . . 1.0 . . . . . . . . . . . . A . 4 NLE C . . . . . . . . . c25814_2n7o 1 . 9 . 1288 . 1 1 2 NLE CA C 0.594 -1.903 2.547 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CA . . . . . . . . . c25814_2n7o 1 . 9 . 1289 . 1 1 2 NLE CB C -0.599 -1.589 3.480 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CB . . . . . . . . . c25814_2n7o 1 . 9 . 1290 . 1 1 2 NLE CD C -2.933 -0.561 3.848 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CD . . . . . . . . . c25814_2n7o 1 . 9 . 1291 . 1 1 2 NLE CE C -2.675 0.455 4.973 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CE . . . . . . . . . c25814_2n7o 1 . 9 . 1292 . 1 1 2 NLE CG C -1.744 -0.746 2.887 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CG . . . . . . . . . c25814_2n7o 1 . 9 . 1293 . 1 1 2 NLE H H 2.109 -2.567 4.002 . . . 1.0 . . . . . . . . . . . . A . 4 NLE H . . . . . . . . . c25814_2n7o 1 . 9 . 1294 . 1 1 2 NLE HA H 0.192 -2.380 1.629 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HA . . . . . . . . . c25814_2n7o 1 . 9 . 1295 . 1 1 2 NLE HB2 H -0.216 -1.090 4.388 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB2 . . . . . . . . . c25814_2n7o 1 . 9 . 1296 . 1 1 2 NLE HB3 H -1.033 -2.544 3.816 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB3 . . . . . . . . . c25814_2n7o 1 . 9 . 1297 . 1 1 2 NLE HD2 H -3.230 -1.537 4.277 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD2 . . . . . . . . . c25814_2n7o 1 . 9 . 1298 . 1 1 2 NLE HD3 H -3.809 -0.223 3.265 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD3 . . . . . . . . . c25814_2n7o 1 . 9 . 1299 . 1 1 2 NLE HE1 H -2.429 1.458 4.576 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE1 . . . . . . . . . c25814_2n7o 1 . 9 . 1300 . 1 1 2 NLE HE2 H -3.566 0.575 5.619 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE2 . . . . . . . . . c25814_2n7o 1 . 9 . 1301 . 1 1 2 NLE HE3 H -1.840 0.148 5.629 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE3 . . . . . . . . . c25814_2n7o 1 . 9 . 1302 . 1 1 2 NLE HG2 H -2.110 -1.199 1.946 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG2 . . . . . . . . . c25814_2n7o 1 . 9 . 1303 . 1 1 2 NLE HG3 H -1.351 0.238 2.592 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG3 . . . . . . . . . c25814_2n7o 1 . 9 . 1304 . 1 1 2 NLE N N 1.470 -2.871 3.264 . . . 1.0 . . . . . . . . . . . . A . 4 NLE N . . . . . . . . . c25814_2n7o 1 . 9 . 1305 . 1 1 2 NLE O O 2.147 -0.050 2.940 . . . 1.0 . . . . . . . . . . . . A . 4 NLE O . . . . . . . . . c25814_2n7o 1 . 9 . 1306 . 1 1 3 ASP C C 1.271 2.128 -0.159 . . . 1.0 . . . . . . . . . . . . A . 5 ASP C . . . . . . . . . c25814_2n7o 1 . 9 . 1307 . 1 1 3 ASP CA C 2.090 0.848 0.252 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CA . . . . . . . . . c25814_2n7o 1 . 9 . 1308 . 1 1 3 ASP CB C 2.768 0.246 -1.007 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CB . . . . . . . . . c25814_2n7o 1 . 9 . 1309 . 1 1 3 ASP CG C 3.973 -0.682 -0.768 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CG . . . . . . . . . c25814_2n7o 1 . 9 . 1310 . 1 1 3 ASP H H 0.481 -0.681 0.378 . . . 1.0 . . . . . . . . . . . . A . 5 ASP H . . . . . . . . . c25814_2n7o 1 . 9 . 1311 . 1 1 3 ASP HA H 2.902 1.140 0.943 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HA . . . . . . . . . c25814_2n7o 1 . 9 . 1312 . 1 1 3 ASP HB2 H 1.999 -0.237 -1.639 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB2 . . . . . . . . . c25814_2n7o 1 . 9 . 1313 . 1 1 3 ASP HB3 H 3.156 1.075 -1.621 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB3 . . . . . . . . . c25814_2n7o 1 . 9 . 1314 . 1 1 3 ASP N N 1.243 -0.205 0.881 . . . 1.0 . . . . . . . . . . . . A . 5 ASP N . . . . . . . . . c25814_2n7o 1 . 9 . 1315 . 1 1 3 ASP O O 0.246 1.976 -0.838 . . . 1.0 . . . . . . . . . . . . A . 5 ASP O . . . . . . . . . c25814_2n7o 1 . 9 . 1316 . 1 1 3 ASP OD1 O 4.747 -0.484 0.170 . . . 1.0 . . . . . . . . . . . . A . 5 ASP OD1 . . . . . . . . . c25814_2n7o 1 . 9 . 1317 . 1 1 4 PRO C C 0.864 4.773 -1.924 . . . 1.0 . . . . . . . . . . . . A . 6 PRO C . . . . . . . . . c25814_2n7o 1 . 9 . 1318 . 1 1 4 PRO CA C 1.043 4.631 -0.365 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CA . . . . . . . . . c25814_2n7o 1 . 9 . 1319 . 1 1 4 PRO CB C 1.954 5.746 0.188 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CB . . . . . . . . . c25814_2n7o 1 . 9 . 1320 . 1 1 4 PRO CD C 2.760 3.681 1.137 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CD . . . . . . . . . c25814_2n7o 1 . 9 . 1321 . 1 1 4 PRO CG C 2.585 5.167 1.451 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CG . . . . . . . . . c25814_2n7o 1 . 9 . 1322 . 1 1 4 PRO HA H 0.061 4.686 0.139 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HA . . . . . . . . . c25814_2n7o 1 . 9 . 1323 . 1 1 4 PRO HB2 H 2.756 6.001 -0.533 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 9 . 1324 . 1 1 4 PRO HB3 H 1.399 6.683 0.386 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 9 . 1325 . 1 1 4 PRO HD2 H 3.755 3.476 0.699 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 9 . 1326 . 1 1 4 PRO HD3 H 2.657 3.075 2.060 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 9 . 1327 . 1 1 4 PRO HG2 H 3.539 5.659 1.717 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 9 . 1328 . 1 1 4 PRO HG3 H 1.905 5.305 2.312 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 9 . 1329 . 1 1 4 PRO N N 1.700 3.394 0.150 . . . 1.0 . . . . . . . . . . . . A . 6 PRO N . . . . . . . . . c25814_2n7o 1 . 9 . 1330 . 1 1 4 PRO O O 1.780 4.371 -2.653 . . . 1.0 . . . . . . . . . . . . A . 6 PRO O . . . . . . . . . c25814_2n7o 1 . 9 . 1331 . 1 1 5 PRO C C -2.493 5.001 -1.107 . . . 1.0 . . . . . . . . . . . . A . 7 PRO C . . . . . . . . . c25814_2n7o 1 . 9 . 1332 . 1 1 5 PRO CA C -1.386 5.938 -1.720 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CA . . . . . . . . . c25814_2n7o 1 . 9 . 1333 . 1 1 5 PRO CB C -1.944 6.901 -2.791 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CB . . . . . . . . . c25814_2n7o 1 . 9 . 1334 . 1 1 5 PRO CD C -0.373 5.500 -3.952 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CD . . . . . . . . . c25814_2n7o 1 . 9 . 1335 . 1 1 5 PRO CG C -1.726 6.186 -4.127 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CG . . . . . . . . . c25814_2n7o 1 . 9 . 1336 . 1 1 5 PRO HA H -1.001 6.552 -0.883 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HA . . . . . . . . . c25814_2n7o 1 . 9 . 1337 . 1 1 5 PRO HB2 H -3.003 7.180 -2.630 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 9 . 1338 . 1 1 5 PRO HB3 H -1.374 7.851 -2.778 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 9 . 1339 . 1 1 5 PRO HD2 H -0.323 4.535 -4.492 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 9 . 1340 . 1 1 5 PRO HD3 H 0.449 6.138 -4.333 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 9 . 1341 . 1 1 5 PRO HG2 H -2.520 5.430 -4.291 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 9 . 1342 . 1 1 5 PRO HG3 H -1.747 6.875 -4.993 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 9 . 1343 . 1 1 5 PRO N N -0.255 5.324 -2.488 . . . 1.0 . . . . . . . . . . . . A . 7 PRO N . . . . . . . . . c25814_2n7o 1 . 9 . 1344 . 1 1 5 PRO O O -3.557 5.489 -0.721 . . . 1.0 . . . . . . . . . . . . A . 7 PRO O . . . . . . . . . c25814_2n7o 1 . 9 . 1345 . 1 1 6 . C C -3.469 1.501 -1.242 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 C . . . . . . . . . c25814_2n7o 1 . 9 . 1346 . 1 1 6 . CA C -3.155 2.719 -0.315 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CA . . . . . . . . . c25814_2n7o 1 . 9 . 1347 . 1 1 6 . CB C -2.569 2.210 1.034 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CB . . . . . . . . . c25814_2n7o 1 . 9 . 1348 . 1 1 6 . CD1 C -0.764 3.008 2.617 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD1 . . . . . . . . . c25814_2n7o 1 . 9 . 1349 . 1 1 6 . CD2 C -2.792 4.296 2.460 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD2 . . . . . . . . . c25814_2n7o 1 . 9 . 1350 . 1 1 6 . CE1 C -0.228 3.912 3.523 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE1 . . . . . . . . . c25814_2n7o 1 . 9 . 1351 . 1 1 6 . CE2 C -2.273 5.242 3.347 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE2 . . . . . . . . . c25814_2n7o 1 . 9 . 1352 . 1 1 6 . CE3 C -2.993 6.382 3.705 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE3 . . . . . . . . . c25814_2n7o 1 . 9 . 1353 . 1 1 6 . CE4 C -2.431 7.321 4.566 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE4 . . . . . . . . . c25814_2n7o 1 . 9 . 1354 . 1 1 6 . CG C -2.031 3.201 2.074 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CG . . . . . . . . . c25814_2n7o 1 . 9 . 1355 . 1 1 6 . CZ1 C -0.953 5.046 3.883 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ1 . . . . . . . . . c25814_2n7o 1 . 9 . 1356 . 1 1 6 . CZ2 C -0.410 6.005 4.736 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ2 . . . . . . . . . c25814_2n7o 1 . 9 . 1357 . 1 1 6 . CZ3 C -1.148 7.135 5.076 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ3 . . . . . . . . . c25814_2n7o 1 . 9 . 1358 . 1 1 6 . H H -1.268 3.418 -1.169 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 H . . . . . . . . . c25814_2n7o 1 . 9 . 1359 . 1 1 6 . HA H -4.116 3.199 -0.068 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HA . . . . . . . . . c25814_2n7o 1 . 9 . 1360 . 1 1 6 . HB1 H -1.770 1.489 0.804 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB1 . . . . . . . . . c25814_2n7o 1 . 9 . 1361 . 1 1 6 . HB2 H -3.344 1.605 1.526 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB2 . . . . . . . . . c25814_2n7o 1 . 9 . 1362 . 1 1 6 . HD1 H -0.186 2.158 2.302 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD1 . . . . . . . . . c25814_2n7o 1 . 9 . 1363 . 1 1 6 . HD2 H -3.764 4.382 2.003 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD2 . . . . . . . . . c25814_2n7o 1 . 9 . 1364 . 1 1 6 . HE1 H 0.764 3.731 3.915 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE1 . . . . . . . . . c25814_2n7o 1 . 9 . 1365 . 1 1 6 . HE3 H -3.987 6.556 3.314 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE3 . . . . . . . . . c25814_2n7o 1 . 9 . 1366 . 1 1 6 . HE4 H -2.992 8.204 4.836 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE4 . . . . . . . . . c25814_2n7o 1 . 9 . 1367 . 1 1 6 . HZ2 H 0.595 5.881 5.120 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ2 . . . . . . . . . c25814_2n7o 1 . 9 . 1368 . 1 1 6 . HZ23 H -0.720 7.876 5.736 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ23 . . . . . . . . . c25814_2n7o 1 . 9 . 1369 . 1 1 6 . N N -2.235 3.691 -0.966 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 N . . . . . . . . . c25814_2n7o 1 . 9 . 1370 . 1 1 6 . O O -4.634 1.149 -1.437 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 O . . . . . . . . . c25814_2n7o 1 . 9 . 1371 . 1 1 7 ARG C C -1.927 -1.593 -1.315 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . c25814_2n7o 1 . 9 . 1372 . 1 1 7 ARG CA C -2.508 -0.542 -2.313 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . c25814_2n7o 1 . 9 . 1373 . 1 1 7 ARG CB C -1.730 -0.565 -3.656 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . c25814_2n7o 1 . 9 . 1374 . 1 1 7 ARG CD C -3.755 -0.081 -5.271 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . c25814_2n7o 1 . 9 . 1375 . 1 1 7 ARG CG C -2.315 0.263 -4.834 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . c25814_2n7o 1 . 9 . 1376 . 1 1 7 ARG CZ C -4.988 -2.113 -6.065 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . c25814_2n7o 1 . 9 . 1377 . 1 1 7 ARG H H -1.510 1.233 -1.465 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . c25814_2n7o 1 . 9 . 1378 . 1 1 7 ARG HA H -3.565 -0.807 -2.518 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . c25814_2n7o 1 . 9 . 1379 . 1 1 7 ARG HB2 H -0.681 -0.261 -3.477 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . c25814_2n7o 1 . 9 . 1380 . 1 1 7 ARG HB3 H -1.651 -1.613 -3.996 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . c25814_2n7o 1 . 9 . 1381 . 1 1 7 ARG HD2 H -4.456 0.094 -4.429 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . c25814_2n7o 1 . 9 . 1382 . 1 1 7 ARG HD3 H -4.071 0.619 -6.070 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . c25814_2n7o 1 . 9 . 1383 . 1 1 7 ARG HG2 H -2.271 1.337 -4.573 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . c25814_2n7o 1 . 9 . 1384 . 1 1 7 ARG HG3 H -1.647 0.160 -5.711 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . c25814_2n7o 1 . 9 . 1385 . 1 1 7 ARG HH11 H -6.177 -0.620 -5.625 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . c25814_2n7o 1 . 9 . 1386 . 1 1 7 ARG HH12 H -6.974 -2.174 -6.212 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . c25814_2n7o 1 . 9 . 1387 . 1 1 7 ARG HH21 H -3.922 -3.649 -6.538 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . c25814_2n7o 1 . 9 . 1388 . 1 1 7 ARG HH22 H -5.753 -3.829 -6.715 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . c25814_2n7o 1 . 9 . 1389 . 1 1 7 ARG N N -2.416 0.822 -1.737 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . c25814_2n7o 1 . 9 . 1390 . 1 1 7 ARG NE N -3.855 -1.477 -5.773 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . c25814_2n7o 1 . 9 . 1391 . 1 1 7 ARG NH1 N -6.181 -1.586 -5.955 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . c25814_2n7o 1 . 9 . 1392 . 1 1 7 ARG NH2 N -4.893 -3.333 -6.483 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . c25814_2n7o 1 . 9 . 1393 . 1 1 7 ARG O O -0.986 -1.323 -0.557 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . c25814_2n7o 1 . 9 . 1394 . 1 1 8 TRP C C -0.776 -4.661 -1.251 . . . 1.0 . . . . . . . . . . . . A . 10 TRP C . . . . . . . . . c25814_2n7o 1 . 9 . 1395 . 1 1 8 TRP CA C -1.954 -3.938 -0.519 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CA . . . . . . . . . c25814_2n7o 1 . 9 . 1396 . 1 1 8 TRP CB C -3.143 -4.864 -0.167 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CB . . . . . . . . . c25814_2n7o 1 . 9 . 1397 . 1 1 8 TRP CD1 C -2.421 -7.303 0.346 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD1 . . . . . . . . . c25814_2n7o 1 . 9 . 1398 . 1 1 8 TRP CD2 C -2.554 -5.993 2.137 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD2 . . . . . . . . . c25814_2n7o 1 . 9 . 1399 . 1 1 8 TRP CE2 C -2.057 -7.265 2.516 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE2 . . . . . . . . . c25814_2n7o 1 . 9 . 1400 . 1 1 8 TRP CE3 C -2.668 -4.950 3.090 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE3 . . . . . . . . . c25814_2n7o 1 . 9 . 1401 . 1 1 8 TRP CG C -2.778 -6.014 0.775 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CG . . . . . . . . . c25814_2n7o 1 . 9 . 1402 . 1 1 8 TRP CH2 C -1.784 -6.463 4.783 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CH2 . . . . . . . . . c25814_2n7o 1 . 9 . 1403 . 1 1 8 TRP CZ2 C -1.661 -7.500 3.853 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ2 . . . . . . . . . c25814_2n7o 1 . 9 . 1404 . 1 1 8 TRP CZ3 C -2.282 -5.209 4.407 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ3 . . . . . . . . . c25814_2n7o 1 . 9 . 1405 . 1 1 8 TRP H H -3.040 -3.028 -2.165 . . . 1.0 . . . . . . . . . . . . A . 10 TRP H . . . . . . . . . c25814_2n7o 1 . 9 . 1406 . 1 1 8 TRP HA H -1.597 -3.525 0.450 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HA . . . . . . . . . c25814_2n7o 1 . 9 . 1407 . 1 1 8 TRP HB2 H -3.947 -4.275 0.308 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB2 . . . . . . . . . c25814_2n7o 1 . 9 . 1408 . 1 1 8 TRP HB3 H -3.586 -5.272 -1.093 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB3 . . . . . . . . . c25814_2n7o 1 . 9 . 1409 . 1 1 8 TRP HD1 H -2.407 -7.577 -0.700 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HD1 . . . . . . . . . c25814_2n7o 1 . 9 . 1410 . 1 1 8 TRP HE1 H -1.611 -9.064 1.382 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE1 . . . . . . . . . c25814_2n7o 1 . 9 . 1411 . 1 1 8 TRP HE3 H -3.029 -3.973 2.800 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE3 . . . . . . . . . c25814_2n7o 1 . 9 . 1412 . 1 1 8 TRP HH2 H -1.483 -6.631 5.807 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HH2 . . . . . . . . . c25814_2n7o 1 . 9 . 1413 . 1 1 8 TRP HZ2 H -1.263 -8.459 4.148 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ2 . . . . . . . . . c25814_2n7o 1 . 9 . 1414 . 1 1 8 TRP HZ3 H -2.358 -4.424 5.146 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ3 . . . . . . . . . c25814_2n7o 1 . 9 . 1415 . 1 1 8 TRP N N -2.475 -2.821 -1.339 . . . 1.0 . . . . . . . . . . . . A . 10 TRP N . . . . . . . . . c25814_2n7o 1 . 9 . 1416 . 1 1 8 TRP NE1 N -1.976 -8.106 1.416 . . . 1.0 . . . . . . . . . . . . A . 10 TRP NE1 . . . . . . . . . c25814_2n7o 1 . 9 . 1417 . 1 1 8 TRP O O -0.843 -5.014 -2.433 . . . 1.0 . . . . . . . . . . . . A . 10 TRP O . . . . . . . . . c25814_2n7o 1 . 9 . 1418 . 1 1 9 LYS C C 1.730 -6.965 -0.414 . . . 1.0 . . . . . . . . . . . . A . 11 LYS C . . . . . . . . . c25814_2n7o 1 . 9 . 1419 . 1 1 9 LYS CA C 1.551 -5.507 -0.952 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CA . . . . . . . . . c25814_2n7o 1 . 9 . 1420 . 1 1 9 LYS CB C 2.662 -4.505 -0.532 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CB . . . . . . . . . c25814_2n7o 1 . 9 . 1421 . 1 1 9 LYS CD C 5.143 -3.790 -0.682 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CD . . . . . . . . . c25814_2n7o 1 . 9 . 1422 . 1 1 9 LYS CE C 5.301 -2.583 -1.638 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CE . . . . . . . . . c25814_2n7o 1 . 9 . 1423 . 1 1 9 LYS CG C 4.070 -4.842 -1.052 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CG . . . . . . . . . c25814_2n7o 1 . 9 . 1424 . 1 1 9 LYS H H 0.171 -4.614 0.497 . . . 1.0 . . . . . . . . . . . . A . 11 LYS H . . . . . . . . . c25814_2n7o 1 . 9 . 1425 . 1 1 9 LYS HA H 1.560 -5.575 -2.059 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HA . . . . . . . . . c25814_2n7o 1 . 9 . 1426 . 1 1 9 LYS HB2 H 2.390 -3.493 -0.889 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB2 . . . . . . . . . c25814_2n7o 1 . 9 . 1427 . 1 1 9 LYS HB3 H 2.700 -4.414 0.571 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB3 . . . . . . . . . c25814_2n7o 1 . 9 . 1428 . 1 1 9 LYS HD2 H 4.996 -3.429 0.354 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD2 . . . . . . . . . c25814_2n7o 1 . 9 . 1429 . 1 1 9 LYS HD3 H 6.120 -4.306 -0.652 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD3 . . . . . . . . . c25814_2n7o 1 . 9 . 1430 . 1 1 9 LYS HE2 H 6.223 -2.029 -1.371 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE2 . . . . . . . . . c25814_2n7o 1 . 9 . 1431 . 1 1 9 LYS HE3 H 5.491 -2.951 -2.664 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE3 . . . . . . . . . c25814_2n7o 1 . 9 . 1432 . 1 1 9 LYS HG2 H 4.363 -5.819 -0.624 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG2 . . . . . . . . . c25814_2n7o 1 . 9 . 1433 . 1 1 9 LYS HG3 H 4.031 -5.001 -2.144 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG3 . . . . . . . . . c25814_2n7o 1 . 9 . 1434 . 1 1 9 LYS HZ1 H 3.408 -1.715 -2.375 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ1 . . . . . . . . . c25814_2n7o 1 . 9 . 1435 . 1 1 9 LYS N N 0.293 -4.876 -0.487 . . . 1.0 . . . . . . . . . . . . A . 11 LYS N . . . . . . . . . c25814_2n7o 1 . 9 . 1436 . 1 1 9 LYS NZ N 4.145 -1.656 -1.668 . . . 1.0 . . . . . . . . . . . . A . 11 LYS NZ . . . . . . . . . c25814_2n7o 1 . 9 . 1437 . 1 1 9 LYS O O 1.974 -7.896 -1.176 . . . 1.0 . . . . . . . . . . . . A . 11 LYS O . . . . . . . . . c25814_2n7o 1 . 9 . 1438 . 1 1 10 NH2 HN1 H 1.269 -6.502 1.476 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN1 . . . . . . . . . c25814_2n7o 1 . 9 . 1439 . 1 1 10 NH2 HN2 H 1.694 -8.251 1.076 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN2 . . . . . . . . . c25814_2n7o 1 . 9 . 1440 . 1 1 10 NH2 N N 1.645 -7.249 0.876 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 N . . . . . . . . . c25814_2n7o 1 . 10 . 1441 . 1 1 1 ACE C C 1.337 -3.672 2.862 . . . 1.0 . . . . . . . . . . . . A . 3 ACE C . . . . . . . . . c25814_2n7o 1 . 10 . 1442 . 1 1 1 ACE CH3 C 2.052 -4.578 3.847 . . . 1.0 . . . . . . . . . . . . A . 3 ACE CH3 . . . . . . . . . c25814_2n7o 1 . 10 . 1443 . 1 1 1 ACE H1 H 2.352 -5.523 3.362 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H1 . . . . . . . . . c25814_2n7o 1 . 10 . 1444 . 1 1 1 ACE H2 H 2.969 -4.108 4.243 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H2 . . . . . . . . . c25814_2n7o 1 . 10 . 1445 . 1 1 1 ACE H3 H 1.395 -4.837 4.697 . . . 1.0 . . . . . . . . . . . . A . 3 ACE H3 . . . . . . . . . c25814_2n7o 1 . 10 . 1446 . 1 1 1 ACE O O 1.046 -4.075 1.736 . . . 1.0 . . . . . . . . . . . . A . 3 ACE O . . . . . . . . . c25814_2n7o 1 . 10 . 1447 . 1 1 2 NLE C C 1.280 -0.271 2.061 . . . 1.0 . . . . . . . . . . . . A . 4 NLE C . . . . . . . . . c25814_2n7o 1 . 10 . 1448 . 1 1 2 NLE CA C 0.333 -1.419 2.532 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CA . . . . . . . . . c25814_2n7o 1 . 10 . 1449 . 1 1 2 NLE CB C -0.890 -0.940 3.358 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CB . . . . . . . . . c25814_2n7o 1 . 10 . 1450 . 1 1 2 NLE CD C -1.847 -0.055 5.613 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CD . . . . . . . . . c25814_2n7o 1 . 10 . 1451 . 1 1 2 NLE CE C -2.932 0.947 5.204 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CE . . . . . . . . . c25814_2n7o 1 . 10 . 1452 . 1 1 2 NLE CG C -0.650 -0.107 4.647 . . . 1.0 . . . . . . . . . . . . A . 4 NLE CG . . . . . . . . . c25814_2n7o 1 . 10 . 1453 . 1 1 2 NLE H H 1.266 -2.303 4.310 . . . 1.0 . . . . . . . . . . . . A . 4 NLE H . . . . . . . . . c25814_2n7o 1 . 10 . 1454 . 1 1 2 NLE HA H -0.106 -1.897 1.631 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HA . . . . . . . . . c25814_2n7o 1 . 10 . 1455 . 1 1 2 NLE HB2 H -1.482 -1.836 3.602 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB2 . . . . . . . . . c25814_2n7o 1 . 10 . 1456 . 1 1 2 NLE HB3 H -1.553 -0.366 2.696 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HB3 . . . . . . . . . c25814_2n7o 1 . 10 . 1457 . 1 1 2 NLE HD2 H -1.479 0.226 6.618 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD2 . . . . . . . . . c25814_2n7o 1 . 10 . 1458 . 1 1 2 NLE HD3 H -2.284 -1.065 5.740 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HD3 . . . . . . . . . c25814_2n7o 1 . 10 . 1459 . 1 1 2 NLE HE1 H -3.345 0.730 4.202 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE1 . . . . . . . . . c25814_2n7o 1 . 10 . 1460 . 1 1 2 NLE HE2 H -3.777 0.943 5.917 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE2 . . . . . . . . . c25814_2n7o 1 . 10 . 1461 . 1 1 2 NLE HE3 H -2.536 1.979 5.185 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HE3 . . . . . . . . . c25814_2n7o 1 . 10 . 1462 . 1 1 2 NLE HG2 H -0.316 0.915 4.391 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG2 . . . . . . . . . c25814_2n7o 1 . 10 . 1463 . 1 1 2 NLE HG3 H 0.205 -0.524 5.198 . . . 1.0 . . . . . . . . . . . . A . 4 NLE HG3 . . . . . . . . . c25814_2n7o 1 . 10 . 1464 . 1 1 2 NLE N N 1.052 -2.454 3.323 . . . 1.0 . . . . . . . . . . . . A . 4 NLE N . . . . . . . . . c25814_2n7o 1 . 10 . 1465 . 1 1 2 NLE O O 1.951 0.383 2.866 . . . 1.0 . . . . . . . . . . . . A . 4 NLE O . . . . . . . . . c25814_2n7o 1 . 10 . 1466 . 1 1 3 ASP C C 1.402 2.293 -0.298 . . . 1.0 . . . . . . . . . . . . A . 5 ASP C . . . . . . . . . c25814_2n7o 1 . 10 . 1467 . 1 1 3 ASP CA C 2.197 1.003 0.123 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CA . . . . . . . . . c25814_2n7o 1 . 10 . 1468 . 1 1 3 ASP CB C 2.874 0.385 -1.124 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CB . . . . . . . . . c25814_2n7o 1 . 10 . 1469 . 1 1 3 ASP CG C 3.930 -0.694 -0.844 . . . 1.0 . . . . . . . . . . . . A . 5 ASP CG . . . . . . . . . c25814_2n7o 1 . 10 . 1470 . 1 1 3 ASP H H 0.686 -0.619 0.182 . . . 1.0 . . . . . . . . . . . . A . 5 ASP H . . . . . . . . . c25814_2n7o 1 . 10 . 1471 . 1 1 3 ASP HA H 3.001 1.278 0.833 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HA . . . . . . . . . c25814_2n7o 1 . 10 . 1472 . 1 1 3 ASP HB2 H 2.096 0.033 -1.831 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB2 . . . . . . . . . c25814_2n7o 1 . 10 . 1473 . 1 1 3 ASP HB3 H 3.401 1.185 -1.669 . . . 1.0 . . . . . . . . . . . . A . 5 ASP HB3 . . . . . . . . . c25814_2n7o 1 . 10 . 1474 . 1 1 3 ASP N N 1.307 -0.018 0.745 . . . 1.0 . . . . . . . . . . . . A . 5 ASP N . . . . . . . . . c25814_2n7o 1 . 10 . 1475 . 1 1 3 ASP O O 0.341 2.139 -0.917 . . . 1.0 . . . . . . . . . . . . A . 5 ASP O . . . . . . . . . c25814_2n7o 1 . 10 . 1476 . 1 1 3 ASP OD1 O 4.881 -0.453 -0.102 . . . 1.0 . . . . . . . . . . . . A . 5 ASP OD1 . . . . . . . . . c25814_2n7o 1 . 10 . 1477 . 1 1 4 PRO C C 0.778 5.045 -1.871 . . . 1.0 . . . . . . . . . . . . A . 6 PRO C . . . . . . . . . c25814_2n7o 1 . 10 . 1478 . 1 1 4 PRO CA C 1.037 4.782 -0.339 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CA . . . . . . . . . c25814_2n7o 1 . 10 . 1479 . 1 1 4 PRO CB C 1.829 5.903 0.367 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CB . . . . . . . . . c25814_2n7o 1 . 10 . 1480 . 1 1 4 PRO CD C 3.058 3.866 0.752 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CD . . . . . . . . . c25814_2n7o 1 . 10 . 1481 . 1 1 4 PRO CG C 3.251 5.362 0.518 . . . 1.0 . . . . . . . . . . . . A . 6 PRO CG . . . . . . . . . c25814_2n7o 1 . 10 . 1482 . 1 1 4 PRO HA H 0.076 4.691 0.192 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HA . . . . . . . . . c25814_2n7o 1 . 10 . 1483 . 1 1 4 PRO HB2 H 1.804 6.870 -0.174 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 10 . 1484 . 1 1 4 PRO HB3 H 1.395 6.097 1.367 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 10 . 1485 . 1 1 4 PRO HD2 H 3.940 3.292 0.413 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 10 . 1486 . 1 1 4 PRO HD3 H 2.897 3.645 1.828 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 10 . 1487 . 1 1 4 PRO HG2 H 3.821 5.529 -0.417 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 10 . 1488 . 1 1 4 PRO HG3 H 3.815 5.853 1.335 . . . 1.0 . . . . . . . . . . . . A . 6 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 10 . 1489 . 1 1 4 PRO N N 1.835 3.562 -0.016 . . . 1.0 . . . . . . . . . . . . A . 6 PRO N . . . . . . . . . c25814_2n7o 1 . 10 . 1490 . 1 1 4 PRO O O 1.725 4.886 -2.652 . . . 1.0 . . . . . . . . . . . . A . 6 PRO O . . . . . . . . . c25814_2n7o 1 . 10 . 1491 . 1 1 5 PRO C C -2.639 4.755 -1.059 . . . 1.0 . . . . . . . . . . . . A . 7 PRO C . . . . . . . . . c25814_2n7o 1 . 10 . 1492 . 1 1 5 PRO CA C -1.607 5.857 -1.515 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CA . . . . . . . . . c25814_2n7o 1 . 10 . 1493 . 1 1 5 PRO CB C -2.211 6.929 -2.450 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CB . . . . . . . . . c25814_2n7o 1 . 10 . 1494 . 1 1 5 PRO CD C -0.643 5.706 -3.797 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CD . . . . . . . . . c25814_2n7o 1 . 10 . 1495 . 1 1 5 PRO CG C -2.011 6.378 -3.864 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CG . . . . . . . . . c25814_2n7o 1 . 10 . 1496 . 1 1 5 PRO HA H -1.268 6.373 -0.597 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HA . . . . . . . . . c25814_2n7o 1 . 10 . 1497 . 1 1 5 PRO HB2 H -3.271 7.161 -2.232 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB2 . . . . . . . . . c25814_2n7o 1 . 10 . 1498 . 1 1 5 PRO HB3 H -1.662 7.885 -2.337 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB3 . . . . . . . . . c25814_2n7o 1 . 10 . 1499 . 1 1 5 PRO HD2 H -0.605 4.781 -4.406 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD2 . . . . . . . . . c25814_2n7o 1 . 10 . 1500 . 1 1 5 PRO HD3 H 0.149 6.383 -4.174 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD3 . . . . . . . . . c25814_2n7o 1 . 10 . 1501 . 1 1 5 PRO HG2 H -2.792 5.628 -4.097 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG2 . . . . . . . . . c25814_2n7o 1 . 10 . 1502 . 1 1 5 PRO HG3 H -2.067 7.161 -4.644 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG3 . . . . . . . . . c25814_2n7o 1 . 10 . 1503 . 1 1 5 PRO N N -0.447 5.423 -2.359 . . . 1.0 . . . . . . . . . . . . A . 7 PRO N . . . . . . . . . c25814_2n7o 1 . 10 . 1504 . 1 1 5 PRO O O -3.854 4.969 -1.085 . . . 1.0 . . . . . . . . . . . . A . 7 PRO O . . . . . . . . . c25814_2n7o 1 . 10 . 1505 . 1 1 6 . C C -3.249 1.363 -0.966 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 C . . . . . . . . . c25814_2n7o 1 . 10 . 1506 . 1 1 6 . CA C -2.977 2.529 0.037 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CA . . . . . . . . . c25814_2n7o 1 . 10 . 1507 . 1 1 6 . CB C -2.307 1.991 1.339 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CB . . . . . . . . . c25814_2n7o 1 . 10 . 1508 . 1 1 6 . CD1 C -0.395 3.058 2.615 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD1 . . . . . . . . . c25814_2n7o 1 . 10 . 1509 . 1 1 6 . CD2 C -2.629 3.838 3.038 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CD2 . . . . . . . . . c25814_2n7o 1 . 10 . 1510 . 1 1 6 . CE1 C 0.130 3.989 3.497 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE1 . . . . . . . . . c25814_2n7o 1 . 10 . 1511 . 1 1 6 . CE2 C -2.139 4.793 3.931 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE2 . . . . . . . . . c25814_2n7o 1 . 10 . 1512 . 1 1 6 . CE3 C -2.987 5.673 4.605 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE3 . . . . . . . . . c25814_2n7o 1 . 10 . 1513 . 1 1 6 . CE4 C -2.457 6.619 5.480 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CE4 . . . . . . . . . c25814_2n7o 1 . 10 . 1514 . 1 1 6 . CG C -1.762 2.988 2.369 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CG . . . . . . . . . c25814_2n7o 1 . 10 . 1515 . 1 1 6 . CZ1 C -0.720 4.872 4.158 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ1 . . . . . . . . . c25814_2n7o 1 . 10 . 1516 . 1 1 6 . CZ2 C -0.216 5.828 5.034 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ2 . . . . . . . . . c25814_2n7o 1 . 10 . 1517 . 1 1 6 . CZ3 C -1.083 6.698 5.692 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 CZ3 . . . . . . . . . c25814_2n7o 1 . 10 . 1518 . 1 1 6 . H H -1.137 3.477 -0.650 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 H . . . . . . . . . c25814_2n7o 1 . 10 . 1519 . 1 1 6 . HA H -3.952 2.941 0.352 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HA . . . . . . . . . c25814_2n7o 1 . 10 . 1520 . 1 1 6 . HB1 H -1.492 1.298 1.070 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB1 . . . . . . . . . c25814_2n7o 1 . 10 . 1521 . 1 1 6 . HB2 H -3.039 1.344 1.846 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HB2 . . . . . . . . . c25814_2n7o 1 . 10 . 1522 . 1 1 6 . HD1 H 0.257 2.376 2.109 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD1 . . . . . . . . . c25814_2n7o 1 . 10 . 1523 . 1 1 6 . HD2 H -3.672 3.692 2.830 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HD2 . . . . . . . . . c25814_2n7o 1 . 10 . 1524 . 1 1 6 . HE1 H 1.199 4.011 3.657 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE1 . . . . . . . . . c25814_2n7o 1 . 10 . 1525 . 1 1 6 . HE3 H -4.057 5.637 4.455 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE3 . . . . . . . . . c25814_2n7o 1 . 10 . 1526 . 1 1 6 . HE4 H -3.119 7.300 5.997 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HE4 . . . . . . . . . c25814_2n7o 1 . 10 . 1527 . 1 1 6 . HZ2 H 0.852 5.893 5.195 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ2 . . . . . . . . . c25814_2n7o 1 . 10 . 1528 . 1 1 6 . HZ23 H -0.685 7.439 6.371 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 HZ23 . . . . . . . . . c25814_2n7o 1 . 10 . 1529 . 1 1 6 . N N -2.152 3.603 -0.576 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 N . . . . . . . . . c25814_2n7o 1 . 10 . 1530 . 1 1 6 . O O -4.402 1.043 -1.261 . . . 1.0 . . . . . . . . . . . . A . 8 4J2 O . . . . . . . . . c25814_2n7o 1 . 10 . 1531 . 1 1 7 ARG C C -1.529 -1.663 -1.543 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . c25814_2n7o 1 . 10 . 1532 . 1 1 7 ARG CA C -2.230 -0.492 -2.303 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . c25814_2n7o 1 . 10 . 1533 . 1 1 7 ARG CB C -1.542 -0.219 -3.666 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . c25814_2n7o 1 . 10 . 1534 . 1 1 7 ARG CD C -3.529 0.863 -4.967 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . c25814_2n7o 1 . 10 . 1535 . 1 1 7 ARG CG C -2.060 0.974 -4.513 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . c25814_2n7o 1 . 10 . 1536 . 1 1 7 ARG CZ C -4.541 3.161 -4.937 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . c25814_2n7o 1 . 10 . 1537 . 1 1 7 ARG H H -1.282 1.194 -1.229 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . c25814_2n7o 1 . 10 . 1538 . 1 1 7 ARG HA H -3.285 -0.774 -2.500 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . c25814_2n7o 1 . 10 . 1539 . 1 1 7 ARG HB2 H -0.461 -0.078 -3.485 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . c25814_2n7o 1 . 10 . 1540 . 1 1 7 ARG HB3 H -1.600 -1.138 -4.274 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . c25814_2n7o 1 . 10 . 1541 . 1 1 7 ARG HD2 H -3.632 0.049 -5.710 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . c25814_2n7o 1 . 10 . 1542 . 1 1 7 ARG HD3 H -4.199 0.570 -4.134 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . c25814_2n7o 1 . 10 . 1543 . 1 1 7 ARG HG2 H -1.919 1.913 -3.939 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . c25814_2n7o 1 . 10 . 1544 . 1 1 7 ARG HG3 H -1.420 1.103 -5.407 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . c25814_2n7o 1 . 10 . 1545 . 1 1 7 ARG HH11 H -4.473 2.345 -3.148 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . c25814_2n7o 1 . 10 . 1546 . 1 1 7 ARG HH12 H -5.159 4.045 -3.252 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . c25814_2n7o 1 . 10 . 1547 . 1 1 7 ARG HH21 H -4.675 4.072 -6.633 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . c25814_2n7o 1 . 10 . 1548 . 1 1 7 ARG HH22 H -5.327 4.972 -5.154 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . c25814_2n7o 1 . 10 . 1549 . 1 1 7 ARG N N -2.172 0.725 -1.458 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . c25814_2n7o 1 . 10 . 1550 . 1 1 7 ARG NE N -3.982 2.136 -5.586 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . c25814_2n7o 1 . 10 . 1551 . 1 1 7 ARG NH1 N -4.765 3.189 -3.648 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . c25814_2n7o 1 . 10 . 1552 . 1 1 7 ARG NH2 N -4.877 4.195 -5.638 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . c25814_2n7o 1 . 10 . 1553 . 1 1 7 ARG O O -0.452 -1.503 -0.956 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . c25814_2n7o 1 . 10 . 1554 . 1 1 8 TRP C C -0.748 -4.944 -1.453 . . . 1.0 . . . . . . . . . . . . A . 10 TRP C . . . . . . . . . c25814_2n7o 1 . 10 . 1555 . 1 1 8 TRP CA C -1.714 -3.982 -0.693 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CA . . . . . . . . . c25814_2n7o 1 . 10 . 1556 . 1 1 8 TRP CB C -2.991 -4.683 -0.168 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CB . . . . . . . . . c25814_2n7o 1 . 10 . 1557 . 1 1 8 TRP CD1 C -2.654 -7.186 0.437 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD1 . . . . . . . . . c25814_2n7o 1 . 10 . 1558 . 1 1 8 TRP CD2 C -2.396 -5.789 2.145 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CD2 . . . . . . . . . c25814_2n7o 1 . 10 . 1559 . 1 1 8 TRP CE2 C -2.115 -7.112 2.570 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE2 . . . . . . . . . c25814_2n7o 1 . 10 . 1560 . 1 1 8 TRP CE3 C -2.252 -4.700 3.037 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CE3 . . . . . . . . . c25814_2n7o 1 . 10 . 1561 . 1 1 8 TRP CG C -2.731 -5.835 0.808 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CG . . . . . . . . . c25814_2n7o 1 . 10 . 1562 . 1 1 8 TRP CH2 C -1.548 -6.266 4.765 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CH2 . . . . . . . . . c25814_2n7o 1 . 10 . 1563 . 1 1 8 TRP CZ2 C -1.681 -7.351 3.894 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ2 . . . . . . . . . c25814_2n7o 1 . 10 . 1564 . 1 1 8 TRP CZ3 C -1.831 -4.960 4.342 . . . 1.0 . . . . . . . . . . . . A . 10 TRP CZ3 . . . . . . . . . c25814_2n7o 1 . 10 . 1565 . 1 1 8 TRP H H -2.860 -2.980 -2.265 . . . 1.0 . . . . . . . . . . . . A . 10 TRP H . . . . . . . . . c25814_2n7o 1 . 10 . 1566 . 1 1 8 TRP HA H -1.207 -3.577 0.210 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HA . . . . . . . . . c25814_2n7o 1 . 10 . 1567 . 1 1 8 TRP HB2 H -3.637 -3.945 0.340 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB2 . . . . . . . . . c25814_2n7o 1 . 10 . 1568 . 1 1 8 TRP HB3 H -3.583 -5.058 -1.021 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HB3 . . . . . . . . . c25814_2n7o 1 . 10 . 1569 . 1 1 8 TRP HD1 H -2.786 -7.510 -0.586 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HD1 . . . . . . . . . c25814_2n7o 1 . 10 . 1570 . 1 1 8 TRP HE1 H -2.095 -9.016 1.518 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE1 . . . . . . . . . c25814_2n7o 1 . 10 . 1571 . 1 1 8 TRP HE3 H -2.456 -3.694 2.704 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HE3 . . . . . . . . . c25814_2n7o 1 . 10 . 1572 . 1 1 8 TRP HH2 H -1.218 -6.435 5.781 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HH2 . . . . . . . . . c25814_2n7o 1 . 10 . 1573 . 1 1 8 TRP HZ2 H -1.452 -8.355 4.225 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ2 . . . . . . . . . c25814_2n7o 1 . 10 . 1574 . 1 1 8 TRP HZ3 H -1.715 -4.138 5.034 . . . 1.0 . . . . . . . . . . . . A . 10 TRP HZ3 . . . . . . . . . c25814_2n7o 1 . 10 . 1575 . 1 1 8 TRP N N -2.154 -2.849 -1.539 . . . 1.0 . . . . . . . . . . . . A . 10 TRP N . . . . . . . . . c25814_2n7o 1 . 10 . 1576 . 1 1 8 TRP NE1 N -2.279 -8.006 1.521 . . . 1.0 . . . . . . . . . . . . A . 10 TRP NE1 . . . . . . . . . c25814_2n7o 1 . 10 . 1577 . 1 1 8 TRP O O -1.055 -5.487 -2.518 . . . 1.0 . . . . . . . . . . . . A . 10 TRP O . . . . . . . . . c25814_2n7o 1 . 10 . 1578 . 1 1 9 LYS C C 1.204 -7.505 -0.203 . . . 1.0 . . . . . . . . . . . . A . 11 LYS C . . . . . . . . . c25814_2n7o 1 . 10 . 1579 . 1 1 9 LYS CA C 1.339 -6.279 -1.165 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CA . . . . . . . . . c25814_2n7o 1 . 10 . 1580 . 1 1 9 LYS CB C 2.769 -5.673 -1.177 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CB . . . . . . . . . c25814_2n7o 1 . 10 . 1581 . 1 1 9 LYS CD C 4.462 -4.088 -2.359 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CD . . . . . . . . . c25814_2n7o 1 . 10 . 1582 . 1 1 9 LYS CE C 4.673 -3.005 -1.276 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CE . . . . . . . . . c25814_2n7o 1 . 10 . 1583 . 1 1 9 LYS CG C 3.080 -4.782 -2.403 . . . 1.0 . . . . . . . . . . . . A . 11 LYS CG . . . . . . . . . c25814_2n7o 1 . 10 . 1584 . 1 1 9 LYS H H 0.488 -4.655 0.065 . . . 1.0 . . . . . . . . . . . . A . 11 LYS H . . . . . . . . . c25814_2n7o 1 . 10 . 1585 . 1 1 9 LYS HA H 1.124 -6.669 -2.181 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HA . . . . . . . . . c25814_2n7o 1 . 10 . 1586 . 1 1 9 LYS HB2 H 2.941 -5.112 -0.238 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB2 . . . . . . . . . c25814_2n7o 1 . 10 . 1587 . 1 1 9 LYS HB3 H 3.508 -6.493 -1.148 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HB3 . . . . . . . . . c25814_2n7o 1 . 10 . 1588 . 1 1 9 LYS HD2 H 5.248 -4.860 -2.245 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD2 . . . . . . . . . c25814_2n7o 1 . 10 . 1589 . 1 1 9 LYS HD3 H 4.665 -3.638 -3.349 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HD3 . . . . . . . . . c25814_2n7o 1 . 10 . 1590 . 1 1 9 LYS HE2 H 4.542 -3.432 -0.263 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE2 . . . . . . . . . c25814_2n7o 1 . 10 . 1591 . 1 1 9 LYS HE3 H 5.726 -2.661 -1.312 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HE3 . . . . . . . . . c25814_2n7o 1 . 10 . 1592 . 1 1 9 LYS HG2 H 3.017 -5.399 -3.320 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG2 . . . . . . . . . c25814_2n7o 1 . 10 . 1593 . 1 1 9 LYS HG3 H 2.287 -4.019 -2.528 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HG3 . . . . . . . . . c25814_2n7o 1 . 10 . 1594 . 1 1 9 LYS HZ1 H 2.898 -1.929 -2.019 . . . 1.0 . . . . . . . . . . . . A . 11 LYS HZ1 . . . . . . . . . c25814_2n7o 1 . 10 . 1595 . 1 1 9 LYS N N 0.389 -5.192 -0.807 . . . 1.0 . . . . . . . . . . . . A . 11 LYS N . . . . . . . . . c25814_2n7o 1 . 10 . 1596 . 1 1 9 LYS NZ N 3.755 -1.862 -1.464 . . . 1.0 . . . . . . . . . . . . A . 11 LYS NZ . . . . . . . . . c25814_2n7o 1 . 10 . 1597 . 1 1 9 LYS O O 0.968 -8.630 -0.636 . . . 1.0 . . . . . . . . . . . . A . 11 LYS O . . . . . . . . . c25814_2n7o 1 . 10 . 1598 . 1 1 10 NH2 HN1 H 1.115 -8.236 1.618 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN1 . . . . . . . . . c25814_2n7o 1 . 10 . 1599 . 1 1 10 NH2 HN2 H 1.343 -6.418 1.464 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 HN2 . . . . . . . . . c25814_2n7o 1 . 10 . 1600 . 1 1 10 NH2 N N 1.345 -7.380 1.108 . . . 1.0 . . . . . . . . . . . . A . 12 NH2 N . . . . . . . . . c25814_2n7o 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 c25814_2n7o _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 2n7o.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 c25814_2n7o 1 1 2n7o.mr . . DYANA/DIANA 2 distance NOE simple 102 c25814_2n7o 1 1 2n7o.mr . . 'MR format' 3 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 c25814_2n7o 1 stop_ save_ save_DYANA/DIANA_distance_constraints_2 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode DYANA/DIANA_distance_constraints_2 _Gen_dist_constraint_list.Entry_ID c25814_2n7o _Gen_dist_constraint_list.ID 1 _Gen_dist_constraint_list.Constraint_type NOE _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 2 loop_ _Gen_dist_constraint_software.Software_ID _Gen_dist_constraint_software.Software_label _Gen_dist_constraint_software.Method_ID _Gen_dist_constraint_software.Method_label _Gen_dist_constraint_software.Entry_ID _Gen_dist_constraint_software.Gen_dist_constraint_list_ID . . . . c25814_2n7o 1 stop_ loop_ _Gen_dist_constraint.ID _Gen_dist_constraint.Member_ID _Gen_dist_constraint.Member_logic_code _Gen_dist_constraint.Assembly_atom_ID_1 _Gen_dist_constraint.Entity_assembly_ID_1 _Gen_dist_constraint.Entity_ID_1 _Gen_dist_constraint.Comp_index_ID_1 _Gen_dist_constraint.Seq_ID_1 _Gen_dist_constraint.Comp_ID_1 _Gen_dist_constraint.Atom_ID_1 _Gen_dist_constraint.Atom_type_1 _Gen_dist_constraint.Atom_isotope_number_1 _Gen_dist_constraint.Resonance_ID_1 _Gen_dist_constraint.Assembly_atom_ID_2 _Gen_dist_constraint.Entity_assembly_ID_2 _Gen_dist_constraint.Entity_ID_2 _Gen_dist_constraint.Comp_index_ID_2 _Gen_dist_constraint.Seq_ID_2 _Gen_dist_constraint.Comp_ID_2 _Gen_dist_constraint.Atom_ID_2 _Gen_dist_constraint.Atom_type_2 _Gen_dist_constraint.Atom_isotope_number_2 _Gen_dist_constraint.Resonance_ID_2 _Gen_dist_constraint.Intensity_val _Gen_dist_constraint.Intensity_lower_val_err _Gen_dist_constraint.Intensity_upper_val_err _Gen_dist_constraint.Distance_val _Gen_dist_constraint.Distance_lower_bound_val _Gen_dist_constraint.Distance_upper_bound_val _Gen_dist_constraint.Contribution_fractional_val _Gen_dist_constraint.Spectral_peak_ID _Gen_dist_constraint.Spectral_peak_list_ID _Gen_dist_constraint.PDB_record_ID_1 _Gen_dist_constraint.PDB_model_num_1 _Gen_dist_constraint.PDB_strand_ID_1 _Gen_dist_constraint.PDB_ins_code_1 _Gen_dist_constraint.PDB_residue_no_1 _Gen_dist_constraint.PDB_residue_name_1 _Gen_dist_constraint.PDB_atom_name_1 _Gen_dist_constraint.PDB_record_ID_2 _Gen_dist_constraint.PDB_model_num_2 _Gen_dist_constraint.PDB_strand_ID_2 _Gen_dist_constraint.PDB_ins_code_2 _Gen_dist_constraint.PDB_residue_no_2 _Gen_dist_constraint.PDB_residue_name_2 _Gen_dist_constraint.PDB_atom_name_2 _Gen_dist_constraint.Auth_entity_assembly_ID_1 _Gen_dist_constraint.Auth_asym_ID_1 _Gen_dist_constraint.Auth_chain_ID_1 _Gen_dist_constraint.Auth_seq_ID_1 _Gen_dist_constraint.Auth_comp_ID_1 _Gen_dist_constraint.Auth_atom_ID_1 _Gen_dist_constraint.Auth_alt_ID_1 _Gen_dist_constraint.Auth_atom_name_1 _Gen_dist_constraint.Auth_entity_assembly_ID_2 _Gen_dist_constraint.Auth_asym_ID_2 _Gen_dist_constraint.Auth_chain_ID_2 _Gen_dist_constraint.Auth_seq_ID_2 _Gen_dist_constraint.Auth_comp_ID_2 _Gen_dist_constraint.Auth_atom_ID_2 _Gen_dist_constraint.Auth_alt_ID_2 _Gen_dist_constraint.Auth_atom_name_2 _Gen_dist_constraint.Entry_ID _Gen_dist_constraint.Gen_dist_constraint_list_ID 1 1 . . 1 1 3 3 ASP H H . . . 1 1 2 2 NLE HA H . . . . . . . 2.71 . . . . . A . 5 ASP H . . A . 4 NLE HA . . . 5 ASP HN . . . . . 4 NLE HA . . c25814_2n7o 1 2 1 . . 1 1 2 2 NLE HA H . . . 1 1 8 8 TRP HE3 H . . . . . . . 4.42 . . . . . A . 4 NLE HA . . A . 10 TRP HE3 . . . 4 NLE HA . . . . . 10 TRP HE3 . . c25814_2n7o 1 3 1 . . 1 1 9 9 LYS H H . . . 1 1 2 2 NLE HA H . . . . . . . 3.42 . . . . . A . 11 LYS H . . A . 4 NLE HA . . . 11 LYS HN . . . . . 4 NLE HA . . c25814_2n7o 1 4 1 . . 1 1 2 2 NLE HB2 H . . . 1 1 3 3 ASP H H . . . . . . . 3.64 . . . . . A . 4 NLE HB2 . . A . 5 ASP H . . . 4 NLE HB2 . . . . . 5 ASP HN . . c25814_2n7o 1 5 1 . . 1 1 2 2 NLE HB3 H . . . 1 1 3 3 ASP H H . . . . . . . 3.64 . . . . . A . 4 NLE HB3 . . A . 5 ASP H . . . 4 NLE HB3 . . . . . 5 ASP HN . . c25814_2n7o 1 6 1 . . 1 1 3 3 ASP H H . . . 1 1 3 3 ASP HB2 H . . . . . . . 3.42 . . . . . A . 5 ASP H . . A . 5 ASP HB2 . . . 5 ASP HN . . . . . 5 ASP HB2 . . c25814_2n7o 1 7 1 . . 1 1 3 3 ASP H H . . . 1 1 3 3 ASP HB3 H . . . . . . . 3.42 . . . . . A . 5 ASP H . . A . 5 ASP HB3 . . . 5 ASP HN . . . . . 5 ASP HB3 . . c25814_2n7o 1 8 1 OR . 1 1 3 3 ASP H H . . . 1 1 3 3 ASP HB2 H . . . . . . . 2.92 . . . . . A . 5 ASP H . . A . 5 ASP HB2 . . . 5 ASP HN . . . . . 5 ASP QB . . c25814_2n7o 1 8 2 OR . 1 1 3 3 ASP H H . . . 1 1 3 3 ASP HB3 H . . . . . . . 2.92 . . . . . A . 5 ASP H . . A . 5 ASP HB3 . . . 5 ASP HN . . . . . 5 ASP QB . . c25814_2n7o 1 9 1 . . 1 1 9 9 LYS H H . . . 1 1 3 3 ASP H H . . . . . . . 3.98 . . . . . A . 11 LYS H . . A . 5 ASP H . . . 11 LYS HN . . . . . 5 ASP HN . . c25814_2n7o 1 10 1 . . 1 1 3 3 ASP H H . . . 1 1 9 9 LYS QZ H . . . . . . . 4.51 . . . . . A . 5 ASP H . . A . 11 LYS QZ . . . 5 ASP HN . . . . . 11 LYS HZ1 . . c25814_2n7o 1 11 1 . . 1 1 3 3 ASP HA H . . . 1 1 4 4 PRO HD2 H . . . . . . . 3.36 . . . . . A . 5 ASP HA . . A . 6 PRO HD2 . . . 5 ASP HA . . . . . 6 PRO HD2 . . c25814_2n7o 1 12 1 . . 1 1 3 3 ASP HA H . . . 1 1 4 4 PRO HD3 H . . . . . . . 3.36 . . . . . A . 5 ASP HA . . A . 6 PRO HD3 . . . 5 ASP HA . . . . . 6 PRO HD3 . . c25814_2n7o 1 13 1 . . 1 1 9 9 LYS QZ H . . . 1 1 3 3 ASP HA H . . . . . . . 4.97 . . . . . A . 11 LYS QZ . . A . 5 ASP HA . . . 11 LYS HZ1 . . . . . 5 ASP HA . . c25814_2n7o 1 14 1 . . 1 1 9 9 LYS QZ H . . . 1 1 3 3 ASP HB2 H . . . . . . . 3.52 . . . . . A . 11 LYS QZ . . A . 5 ASP HB2 . . . 11 LYS HZ1 . . . . . 5 ASP HB2 . . c25814_2n7o 1 15 1 . . 1 1 3 3 ASP HB3 H . . . 1 1 9 9 LYS QZ H . . . . . . . 3.52 . . . . . A . 5 ASP HB3 . . A . 11 LYS QZ . . . 5 ASP HB3 . . . . . 11 LYS HZ1 . . c25814_2n7o 1 16 1 OR . 1 1 3 3 ASP HB2 H . . . 1 1 4 4 PRO HD2 H . . . . . . . 3.81 . . . . . A . 5 ASP HB2 . . A . 6 PRO HD2 . . . 5 ASP QB . . . . . 6 PRO QD . . c25814_2n7o 1 16 2 OR . 1 1 4 4 PRO HD3 H . . . 1 1 3 3 ASP HB2 H . . . . . . . 3.81 . . . . . A . 6 PRO HD3 . . A . 5 ASP HB2 . . . 6 PRO QD . . . . . 5 ASP QB . . c25814_2n7o 1 16 3 OR . 1 1 3 3 ASP HB3 H . . . 1 1 4 4 PRO HD3 H . . . . . . . 3.81 . . . . . A . 5 ASP HB3 . . A . 6 PRO HD3 . . . 5 ASP QB . . . . . 6 PRO QD . . c25814_2n7o 1 16 4 OR . 1 1 3 3 ASP HB3 H . . . 1 1 4 4 PRO HD2 H . . . . . . . 3.81 . . . . . A . 5 ASP HB3 . . A . 6 PRO HD2 . . . 5 ASP QB . . . . . 6 PRO QD . . c25814_2n7o 1 17 1 OR . 1 1 9 9 LYS QZ H . . . 1 1 3 3 ASP HB2 H . . . . . . . 3.03 . . . . . A . 11 LYS QZ . . A . 5 ASP HB2 . . . 11 LYS HZ1 . . . . . 5 ASP QB . . c25814_2n7o 1 17 2 OR . 1 1 3 3 ASP HB3 H . . . 1 1 9 9 LYS QZ H . . . . . . . 3.03 . . . . . A . 5 ASP HB3 . . A . 11 LYS QZ . . . 5 ASP QB . . . . . 11 LYS HZ1 . . c25814_2n7o 1 18 1 . . 1 1 4 4 PRO HA H . . . 1 1 5 5 PRO HA H . . . . . . . 2.65 . . . . . A . 6 PRO HA . . A . 7 PRO HA . . . 6 PRO HA . . . . . 7 PRO HA . . c25814_2n7o 1 19 1 . . 1 1 4 4 PRO HA H . . . 1 1 7 7 ARG H H . . . . . . . 3.79 . . . . . A . 6 PRO HA . . A . 9 ARG H . . . 6 PRO HA . . . . . 9 ARG HN . . c25814_2n7o 1 20 1 . . 1 1 7 7 ARG H H . . . 1 1 7 7 ARG HB2 H . . . . . . . 3.52 . . . . . A . 9 ARG H . . A . 9 ARG HB2 . . . 9 ARG HN . . . . . 9 ARG HB2 . . c25814_2n7o 1 21 1 . . 1 1 7 7 ARG H H . . . 1 1 7 7 ARG HB3 H . . . . . . . 3.52 . . . . . A . 9 ARG H . . A . 9 ARG HB3 . . . 9 ARG HN . . . . . 9 ARG HB3 . . c25814_2n7o 1 22 1 OR . 1 1 7 7 ARG H H . . . 1 1 7 7 ARG HB3 H . . . . . . . 3.04 . . . . . A . 9 ARG H . . A . 9 ARG HB3 . . . 9 ARG HN . . . . . 9 ARG QB . . c25814_2n7o 1 22 2 OR . 1 1 7 7 ARG H H . . . 1 1 7 7 ARG HB2 H . . . . . . . 3.04 . . . . . A . 9 ARG H . . A . 9 ARG HB2 . . . 9 ARG HN . . . . . 9 ARG QB . . c25814_2n7o 1 23 1 . . 1 1 7 7 ARG H H . . . 1 1 7 7 ARG HG2 H . . . . . . . 4.76 . . . . . A . 9 ARG H . . A . 9 ARG HG2 . . . 9 ARG HN . . . . . 9 ARG HG2 . . c25814_2n7o 1 24 1 . . 1 1 7 7 ARG H H . . . 1 1 7 7 ARG HG3 H . . . . . . . 4.76 . . . . . A . 9 ARG H . . A . 9 ARG HG3 . . . 9 ARG HN . . . . . 9 ARG HG3 . . c25814_2n7o 1 25 1 . . 1 1 7 7 ARG H H . . . 1 1 8 8 TRP H H . . . . . . . 4.82 . . . . . A . 9 ARG H . . A . 10 TRP H . . . 9 ARG HN . . . . . 10 TRP HN . . c25814_2n7o 1 26 1 . . 1 1 8 8 TRP H H . . . 1 1 7 7 ARG HA H . . . . . . . 2.99 . . . . . A . 10 TRP H . . A . 9 ARG HA . . . 10 TRP HN . . . . . 9 ARG HA . . c25814_2n7o 1 27 1 . . 1 1 7 7 ARG HB2 H . . . 1 1 8 8 TRP H H . . . . . . . 3.67 . . . . . A . 9 ARG HB2 . . A . 10 TRP H . . . 9 ARG HB2 . . . . . 10 TRP HN . . c25814_2n7o 1 28 1 . . 1 1 8 8 TRP H H . . . 1 1 7 7 ARG HB3 H . . . . . . . 3.67 . . . . . A . 10 TRP H . . A . 9 ARG HB3 . . . 10 TRP HN . . . . . 9 ARG HB3 . . c25814_2n7o 1 29 1 OR . 1 1 8 8 TRP H H . . . 1 1 7 7 ARG HB3 H . . . . . . . 3.16 . . . . . A . 10 TRP H . . A . 9 ARG HB3 . . . 10 TRP HN . . . . . 9 ARG QB . . c25814_2n7o 1 29 2 OR . 1 1 7 7 ARG HB2 H . . . 1 1 8 8 TRP H H . . . . . . . 3.16 . . . . . A . 9 ARG HB2 . . A . 10 TRP H . . . 9 ARG QB . . . . . 10 TRP HN . . c25814_2n7o 1 30 1 . . 1 1 8 8 TRP H H . . . 1 1 8 8 TRP HB2 H . . . . . . . 3.08 . . . . . A . 10 TRP H . . A . 10 TRP HB2 . . . 10 TRP HN . . . . . 10 TRP HB2 . . c25814_2n7o 1 31 1 . . 1 1 8 8 TRP H H . . . 1 1 8 8 TRP HB3 H . . . . . . . 3.08 . . . . . A . 10 TRP H . . A . 10 TRP HB3 . . . 10 TRP HN . . . . . 10 TRP HB3 . . c25814_2n7o 1 32 1 . . 1 1 8 8 TRP H H . . . 1 1 8 8 TRP HD1 H . . . . . . . 4.26 . . . . . A . 10 TRP H . . A . 10 TRP HD1 . . . 10 TRP HN . . . . . 10 TRP HD1 . . c25814_2n7o 1 33 1 . . 1 1 8 8 TRP HE3 H . . . 1 1 8 8 TRP H H . . . . . . . 5.38 . . . . . A . 10 TRP HE3 . . A . 10 TRP H . . . 10 TRP HE3 . . . . . 10 TRP HN . . c25814_2n7o 1 34 1 . . 1 1 9 9 LYS H H . . . 1 1 8 8 TRP H H . . . . . . . 4.14 . . . . . A . 11 LYS H . . A . 10 TRP H . . . 11 LYS HN . . . . . 10 TRP HN . . c25814_2n7o 1 35 1 . . 1 1 8 8 TRP HD1 H . . . 1 1 8 8 TRP HA H . . . . . . . 4.76 . . . . . A . 10 TRP HD1 . . A . 10 TRP HA . . . 10 TRP HD1 . . . . . 10 TRP HA . . c25814_2n7o 1 36 1 . . 1 1 8 8 TRP HE3 H . . . 1 1 8 8 TRP HA H . . . . . . . 3.14 . . . . . A . 10 TRP HE3 . . A . 10 TRP HA . . . 10 TRP HE3 . . . . . 10 TRP HA . . c25814_2n7o 1 37 1 . . 1 1 9 9 LYS H H . . . 1 1 8 8 TRP HA H . . . . . . . 2.77 . . . . . A . 11 LYS H . . A . 10 TRP HA . . . 11 LYS HN . . . . . 10 TRP HA . . c25814_2n7o 1 38 1 . . 1 1 8 8 TRP HD1 H . . . 1 1 8 8 TRP HB2 H . . . . . . . 3.67 . . . . . A . 10 TRP HD1 . . A . 10 TRP HB2 . . . 10 TRP HD1 . . . . . 10 TRP HB2 . . c25814_2n7o 1 39 1 . . 1 1 8 8 TRP HE3 H . . . 1 1 8 8 TRP HB2 H . . . . . . . 4.04 . . . . . A . 10 TRP HE3 . . A . 10 TRP HB2 . . . 10 TRP HE3 . . . . . 10 TRP HB2 . . c25814_2n7o 1 40 1 . . 1 1 9 9 LYS H H . . . 1 1 8 8 TRP HB2 H . . . . . . . 3.86 . . . . . A . 11 LYS H . . A . 10 TRP HB2 . . . 11 LYS HN . . . . . 10 TRP HB2 . . c25814_2n7o 1 41 1 . . 1 1 8 8 TRP HD1 H . . . 1 1 8 8 TRP HB3 H . . . . . . . 3.67 . . . . . A . 10 TRP HD1 . . A . 10 TRP HB3 . . . 10 TRP HD1 . . . . . 10 TRP HB3 . . c25814_2n7o 1 42 1 . . 1 1 8 8 TRP HE3 H . . . 1 1 8 8 TRP HB3 H . . . . . . . 4.04 . . . . . A . 10 TRP HE3 . . A . 10 TRP HB3 . . . 10 TRP HE3 . . . . . 10 TRP HB3 . . c25814_2n7o 1 43 1 . . 1 1 9 9 LYS H H . . . 1 1 8 8 TRP HB3 H . . . . . . . 3.86 . . . . . A . 11 LYS H . . A . 10 TRP HB3 . . . 11 LYS HN . . . . . 10 TRP HB3 . . c25814_2n7o 1 44 1 OR . 1 1 8 8 TRP HD1 H . . . 1 1 8 8 TRP HB3 H . . . . . . . 3.14 . . . . . A . 10 TRP HD1 . . A . 10 TRP HB3 . . . 10 TRP HD1 . . . . . 10 TRP QB . . c25814_2n7o 1 44 2 OR . 1 1 8 8 TRP HD1 H . . . 1 1 8 8 TRP HB2 H . . . . . . . 3.14 . . . . . A . 10 TRP HD1 . . A . 10 TRP HB2 . . . 10 TRP HD1 . . . . . 10 TRP QB . . c25814_2n7o 1 45 1 . . 1 1 9 9 LYS H H . . . 1 1 8 8 TRP HD1 H . . . . . . . 5.13 . . . . . A . 11 LYS H . . A . 10 TRP HD1 . . . 11 LYS HN . . . . . 10 TRP HD1 . . c25814_2n7o 1 46 1 . . 1 1 9 9 LYS H H . . . 1 1 8 8 TRP HE3 H . . . . . . . 4.01 . . . . . A . 11 LYS H . . A . 10 TRP HE3 . . . 11 LYS HN . . . . . 10 TRP HE3 . . c25814_2n7o 1 47 1 . . 1 1 9 9 LYS H H . . . 1 1 9 9 LYS HB2 H . . . . . . . 3.39 . . . . . A . 11 LYS H . . A . 11 LYS HB2 . . . 11 LYS HN . . . . . 11 LYS HB2 . . c25814_2n7o 1 48 1 . . 1 1 9 9 LYS H H . . . 1 1 9 9 LYS HB3 H . . . . . . . 3.39 . . . . . A . 11 LYS H . . A . 11 LYS HB3 . . . 11 LYS HN . . . . . 11 LYS HB3 . . c25814_2n7o 1 49 1 OR . 1 1 9 9 LYS H H . . . 1 1 9 9 LYS HB2 H . . . . . . . 2.93 . . . . . A . 11 LYS H . . A . 11 LYS HB2 . . . 11 LYS HN . . . . . 11 LYS QB . . c25814_2n7o 1 49 2 OR . 1 1 9 9 LYS H H . . . 1 1 9 9 LYS HB3 H . . . . . . . 2.93 . . . . . A . 11 LYS H . . A . 11 LYS HB3 . . . 11 LYS HN . . . . . 11 LYS QB . . c25814_2n7o 1 50 1 . . 1 1 9 9 LYS H H . . . 1 1 9 9 LYS HG2 H . . . . . . . 4.23 . . . . . A . 11 LYS H . . A . 11 LYS HG2 . . . 11 LYS HN . . . . . 11 LYS HG2 . . c25814_2n7o 1 51 1 . . 1 1 9 9 LYS H H . . . 1 1 9 9 LYS HG3 H . . . . . . . 4.23 . . . . . A . 11 LYS H . . A . 11 LYS HG3 . . . 11 LYS HN . . . . . 11 LYS HG3 . . c25814_2n7o 1 52 1 OR . 1 1 9 9 LYS H H . . . 1 1 9 9 LYS HD2 H . . . . . . . 6.38 . . . . . A . 11 LYS H . . A . 11 LYS HD2 . . . 11 LYS HN . . . . . 11 LYS QD . . c25814_2n7o 1 52 2 OR . 1 1 9 9 LYS H H . . . 1 1 9 9 LYS HD3 H . . . . . . . 6.38 . . . . . A . 11 LYS H . . A . 11 LYS HD3 . . . 11 LYS HN . . . . . 11 LYS QD . . c25814_2n7o 1 53 1 OR . 1 1 9 9 LYS HA H . . . 1 1 9 9 LYS HG2 H . . . . . . . 3.72 . . . . . A . 11 LYS HA . . A . 11 LYS HG2 . . . 11 LYS HA . . . . . 11 LYS QG . . c25814_2n7o 1 53 2 OR . 1 1 9 9 LYS HA H . . . 1 1 9 9 LYS HG3 H . . . . . . . 3.72 . . . . . A . 11 LYS HA . . A . 11 LYS HG3 . . . 11 LYS HA . . . . . 11 LYS QG . . c25814_2n7o 1 54 1 OR . 1 1 9 9 LYS HA H . . . 1 1 9 9 LYS HD2 H . . . . . . . 5.79 . . . . . A . 11 LYS HA . . A . 11 LYS HD2 . . . 11 LYS HA . . . . . 11 LYS QD . . c25814_2n7o 1 54 2 OR . 1 1 9 9 LYS HD3 H . . . 1 1 9 9 LYS HA H . . . . . . . 5.79 . . . . . A . 11 LYS HD3 . . A . 11 LYS HA . . . 11 LYS QD . . . . . 11 LYS HA . . c25814_2n7o 1 55 1 . . 1 1 9 9 LYS QZ H . . . 1 1 9 9 LYS HG2 H . . . . . . . 4.51 . . . . . A . 11 LYS QZ . . A . 11 LYS HG2 . . . 11 LYS HZ1 . . . . . 11 LYS HG2 . . c25814_2n7o 1 56 1 . . 1 1 9 9 LYS QZ H . . . 1 1 9 9 LYS HG3 H . . . . . . . 4.51 . . . . . A . 11 LYS QZ . . A . 11 LYS HG3 . . . 11 LYS HZ1 . . . . . 11 LYS HG3 . . c25814_2n7o 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) ' .3.QH' (nmrStar names) not linked" c25814_2n7o 1 2 2 2 1 "Not handling restraint 2, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c25814_2n7o 1 3 2 3 1 "Not handling restraint 3, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c25814_2n7o 1 4 2 4 1 "Not handling restraint 4, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.QB' (nmrStar names) not linked" c25814_2n7o 1 5 2 5 1 "Not handling restraint 5, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.QD' (nmrStar names) not linked" c25814_2n7o 1 6 2 6 1 "Not handling restraint 6, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c25814_2n7o 1 7 2 12 1 "Not handling restraint 12, item 1, resonance(s) ' .4.QB' (nmrStar names),' .8.HD1' (nmrStar names) not linked" c25814_2n7o 1 8 2 13 1 "Not handling restraint 13, item 1, resonance(s) ' .8.HD2' (nmrStar names) not linked" c25814_2n7o 1 9 2 14 1 "Not handling restraint 14, item 1, resonance(s) ' .8.HD2' (nmrStar names) not linked" c25814_2n7o 1 10 2 15 1 "Not handling restraint 15, item 1, resonance(s) ' .4.QD' (nmrStar names) not linked" c25814_2n7o 1 11 2 16 1 "Not handling restraint 16, item 1, resonance(s) ' .4.QD' (nmrStar names),' .8.HD1' (nmrStar names) not linked" c25814_2n7o 1 12 2 17 1 "Not handling restraint 17, item 1, resonance(s) ' .4.QD' (nmrStar names),' .8.HD2' (nmrStar names) not linked" c25814_2n7o 1 13 2 18 1 "Not handling restraint 18, item 1, resonance(s) ' .4.QD' (nmrStar names) not linked" c25814_2n7o 1 14 2 19 1 "Not handling restraint 19, item 1, resonance(s) ' .4.QD' (nmrStar names) not linked" c25814_2n7o 1 15 2 20 1 "Not handling restraint 20, item 1, resonance(s) ' .4.QE' (nmrStar names),' .8.HZ2' (nmrStar names) not linked" c25814_2n7o 1 16 2 21 1 "Not handling restraint 21, item 1, resonance(s) ' .8.HD2' (nmrStar names),' .4.QE' (nmrStar names) not linked" c25814_2n7o 1 17 2 22 1 "Not handling restraint 22, item 1, resonance(s) ' .4.QE' (nmrStar names) not linked" c25814_2n7o 1 18 2 23 1 "Not handling restraint 23, item 1, resonance(s) ' .4.QE' (nmrStar names) not linked" c25814_2n7o 1 19 2 37 1 "Not handling restraint 37, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked" c25814_2n7o 1 20 2 38 1 "Not handling restraint 38, item 1, resonance(s) ' .8.HD1' (nmrStar names) not linked" c25814_2n7o 1 21 2 39 1 "Not handling restraint 39, item 1, resonance(s) ' .8.HD2' (nmrStar names) not linked" c25814_2n7o 1 22 2 41 1 "Not handling restraint 41, item 1, resonance(s) ' .8.HZ2' (nmrStar names) not linked" c25814_2n7o 1 23 2 41 1 "Not handling restraint 41, item 1, resonance(s) ' .8.HZ2' (nmrStar names) not linked" c25814_2n7o 1 24 2 42 1 "Not handling restraint 42, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked" c25814_2n7o 1 25 2 43 1 "Not handling restraint 43, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked" c25814_2n7o 1 26 2 44 1 "Not handling restraint 44, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked" c25814_2n7o 1 27 2 45 1 "Not handling restraint 45, item 1, resonance(s) ' .8.HN' (nmrStar names),' .8.HB2' (nmrStar names) not linked" c25814_2n7o 1 28 2 46 1 "Not handling restraint 46, item 1, resonance(s) ' .8.HN' (nmrStar names),' .8.HB3' (nmrStar names) not linked" c25814_2n7o 1 29 2 47 1 "Not handling restraint 47, item 1, resonance(s) ' .8.HD1' (nmrStar names),' .8.HN' (nmrStar names) not linked" c25814_2n7o 1 30 2 48 1 "Not handling restraint 48, item 1, resonance(s) ' .8.HD2' (nmrStar names),' .8.HN' (nmrStar names) not linked" c25814_2n7o 1 31 2 49 1 "Not handling restraint 49, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked" c25814_2n7o 1 32 2 50 1 "Not handling restraint 50, item 1, resonance(s) ' .8.HD1' (nmrStar names),' .8.HA' (nmrStar names) not linked" c25814_2n7o 1 33 2 51 1 "Not handling restraint 51, item 1, resonance(s) ' .8.HD2' (nmrStar names),' .8.HA' (nmrStar names) not linked" c25814_2n7o 1 34 2 52 1 "Not handling restraint 52, item 1, resonance(s) ' .8.HA' (nmrStar names) not linked" c25814_2n7o 1 35 2 53 1 "Not handling restraint 53, item 1, resonance(s) ' .8.HD2' (nmrStar names),' .8.HB2' (nmrStar names) not linked" c25814_2n7o 1 36 2 54 1 "Not handling restraint 54, item 1, resonance(s) ' .8.HB2' (nmrStar names) not linked" c25814_2n7o 1 37 2 55 1 "Not handling restraint 55, item 1, resonance(s) ' .8.HD2' (nmrStar names),' .8.HB3' (nmrStar names) not linked" c25814_2n7o 1 38 2 56 1 "Not handling restraint 56, item 1, resonance(s) ' .8.HB3' (nmrStar names) not linked" c25814_2n7o 1 39 2 57 1 "Not handling restraint 57, item 1, resonance(s) ' .8.HD1' (nmrStar names),' .8.QB' (nmrStar names) not linked" c25814_2n7o 1 40 2 58 1 "Not handling restraint 58, item 1, resonance(s) ' .8.HD2' (nmrStar names),' .8.QB' (nmrStar names) not linked" c25814_2n7o 1 41 2 59 1 "Not handling restraint 59, item 1, resonance(s) ' .8.HD1' (nmrStar names) not linked" c25814_2n7o 1 42 2 60 1 "Not handling restraint 60, item 1, resonance(s) ' .8.HD2' (nmrStar names) not linked" c25814_2n7o 1 43 2 87 1 "Not handling restraint 87, item 1, resonance(s) ' .12.HN1' (nmrStar names) not linked" c25814_2n7o 1 44 2 89 1 "Not handling restraint 89, item 1, resonance(s) ' .12.HN1' (nmrStar names) not linked" c25814_2n7o 1 45 2 90 1 "Not handling restraint 90, item 1, resonance(s) ' .12.HN1' (nmrStar names) not linked" c25814_2n7o 1 46 2 97 1 "Not handling restraint 97, item 1, resonance(s) ' .12.HN1' (nmrStar names) not linked" c25814_2n7o 1 47 2 98 1 "Not handling restraint 98, item 1, resonance(s) ' .12.HN2' (nmrStar names) not linked" c25814_2n7o 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 c25814_2n7o _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 16-SEP-15 2N7O *TITLE NMR STRUCTURE OF PEPTIDE PG-990 IN DPC MICELLES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: PEPTIDE PG-990; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES *KEYWDS DE NOVO PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR A.CAROTENUTO, F.MERLINO, M.CHAI, D.BRANCACCIO, A.YOUSIF, E.NOVELLINO, *AUTHOR 2 V.HRUBY, P.GRIECO *REVDAT 1 16-DEC-15 2N7O 0' save_