data_c18184_2lny ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID c18184_2lny _Entry.Title ; ShB peptide structure bound to negatively charged lipid-bilayer after Molecular Dynamics refinement ; _Entry.Version_type original _Entry.Submission_date 2012-01-06 _Entry.Accession_date 2012-01-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Markus Weingarth . . . c18184_2lny 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' . c18184_2lny stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ShB peptide bound to lipid bilayer' . c18184_2lny stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 c18184_2lny stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 c18184_2lny '15N chemical shifts' 11 c18184_2lny stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-12 2012-01-16 update BMRB 'update entry citation' c18184_2lny 1 . . 2012-08-06 2012-01-16 original author 'original release' c18184_2lny stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID c18184_2lny _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22828329 _Citation.Full_citation . _Citation.Title 'Supramolecular structure of membrane-associated polypeptides by combining solid-state NMR and molecular dynamics simulations.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 103 _Citation.Journal_issue 1 _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 29 _Citation.Page_last 37 _Citation.Year 2012 _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 Markus Weingarth . . . c18184_2lny 1 2 Christian Ader . . . c18184_2lny 1 3 Adrien Melquiond . S.J. . c18184_2lny 1 4 Deepak Nand . . . c18184_2lny 1 5 Olaf Pongs . . . c18184_2lny 1 6 Stefan Becker . . . c18184_2lny 1 7 'Alexandre M J J' Bonvin . . . c18184_2lny 1 8 Marc Baldus . . . c18184_2lny 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID c18184_2lny _Assembly.ID 1 _Assembly.Name 'ShB peptide' _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 'ShB peptide' 1 $entity A . yes native no no . . . c18184_2lny 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID c18184_2lny _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 MAAVAGLYGLGEDRQHRKKQ _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2233.591 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2013-02-17 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2LNY . 'Shb Peptide Structure Bound To Negatively Charged Lipid-Bilayer After Molecular Dynamics Refinement' . . . . . 100.00 20 100.00 100.00 1.44e-04 . . . . c18184_2lny 1 no EMBL CAA29917 . 'Shaker [Drosophila melanogaster]' . . . . . 100.00 656 100.00 100.00 3.57e-04 . . . . c18184_2lny 1 no EMBL CAA30143 . 'unnamed protein product [Drosophila melanogaster]' . . . . . 100.00 616 100.00 100.00 1.65e-04 . . . . c18184_2lny 1 no EMBL CAA30146 . 'unnamed protein product [Drosophila melanogaster]' . . . . . 100.00 349 100.00 100.00 7.01e-05 . . . . c18184_2lny 1 no GB AAA28417 . 'potassium channel component [Drosophila melanogaster]' . . . . . 100.00 616 100.00 100.00 1.65e-04 . . . . c18184_2lny 1 no GB AAF48785 . 'shaker, isoform B [Drosophila melanogaster]' . . . . . 100.00 616 100.00 100.00 1.50e-04 . . . . c18184_2lny 1 no GB AAF48786 . 'shaker, isoform E [Drosophila melanogaster]' . . . . . 100.00 655 100.00 100.00 3.47e-04 . . . . c18184_2lny 1 no GB AAS65396 . 'shaker, isoform F [Drosophila melanogaster]' . . . . . 100.00 349 100.00 100.00 7.01e-05 . . . . c18184_2lny 1 no GB AGB95507 . 'shaker, isoform N [Drosophila melanogaster]' . . . . . 100.00 505 100.00 100.00 1.15e-04 . . . . c18184_2lny 1 no PRF 1402312A . 'K channel protein' . . . . . 100.00 656 100.00 100.00 3.57e-04 . . . . c18184_2lny 1 no REF NP_001259665 . 'shaker, isoform N [Drosophila melanogaster]' . . . . . 100.00 505 100.00 100.00 1.15e-04 . . . . c18184_2lny 1 no REF NP_523393 . 'shaker, isoform B [Drosophila melanogaster]' . . . . . 100.00 616 100.00 100.00 1.50e-04 . . . . c18184_2lny 1 no REF NP_728123 . 'shaker, isoform E [Drosophila melanogaster]' . . . . . 100.00 655 100.00 100.00 3.47e-04 . . . . c18184_2lny 1 no REF NP_996497 . 'shaker, isoform F [Drosophila melanogaster]' . . . . . 100.00 349 100.00 100.00 7.01e-05 . . . . c18184_2lny 1 no REF XP_001977616 . 'GG18151 [Drosophila erecta]' . . . . . 100.00 651 100.00 100.00 2.97e-04 . . . . c18184_2lny 1 no SP P08510 . 'RecName: Full=Potassium voltage-gated channel protein Shaker; AltName: Full=Protein minisleep' . . . . . 100.00 655 100.00 100.00 3.47e-04 . . . . c18184_2lny 1 stop_ 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 . MET . c18184_2lny 1 2 . ALA . c18184_2lny 1 3 . ALA . c18184_2lny 1 4 . VAL . c18184_2lny 1 5 . ALA . c18184_2lny 1 6 . GLY . c18184_2lny 1 7 . LEU . c18184_2lny 1 8 . TYR . c18184_2lny 1 9 . GLY . c18184_2lny 1 10 . LEU . c18184_2lny 1 11 . GLY . c18184_2lny 1 12 . GLU . c18184_2lny 1 13 . ASP . c18184_2lny 1 14 . ARG . c18184_2lny 1 15 . GLN . c18184_2lny 1 16 . HIS . c18184_2lny 1 17 . ARG . c18184_2lny 1 18 . LYS . c18184_2lny 1 19 . LYS . c18184_2lny 1 20 . GLN . c18184_2lny 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 . MET 1 1 c18184_2lny 1 . ALA 2 2 c18184_2lny 1 . ALA 3 3 c18184_2lny 1 . VAL 4 4 c18184_2lny 1 . ALA 5 5 c18184_2lny 1 . GLY 6 6 c18184_2lny 1 . LEU 7 7 c18184_2lny 1 . TYR 8 8 c18184_2lny 1 . GLY 9 9 c18184_2lny 1 . LEU 10 10 c18184_2lny 1 . GLY 11 11 c18184_2lny 1 . GLU 12 12 c18184_2lny 1 . ASP 13 13 c18184_2lny 1 . ARG 14 14 c18184_2lny 1 . GLN 15 15 c18184_2lny 1 . HIS 16 16 c18184_2lny 1 . ARG 17 17 c18184_2lny 1 . LYS 18 18 c18184_2lny 1 . LYS 19 19 c18184_2lny 1 . GLN 20 20 c18184_2lny 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 c18184_2lny _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . c18184_2lny 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 c18184_2lny _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'obtained from a collaborator' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . . . . . 'coding sequewnce of ShB peptide was cloned into a modified pMal vector (NEB)' . . c18184_2lny 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID c18184_2lny _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O/Lipid _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 DOPC 'natural abundance' . . . . . . 7 . . mM . . . . c18184_2lny 1 2 Cardiolipin 'natural abundance' . . . . . . 3 . . mM . . . . c18184_2lny 1 3 H2O 'natural abundance' . . . . . . 100 . . % . . . . c18184_2lny 1 4 'sodium citrate' 'natural abundance' . . . . . . 100 . . mM . . . . c18184_2lny 1 5 Calbiochem 'natural abundance' . . . . . . 4 . . mM . . . . c18184_2lny 1 6 Entity 'natural abundance' . . 1 $entity . . 0.055 . . mg/uL . . . . c18184_2lny 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 c18184_2lny _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 280 3 K c18184_2lny 1 pH 4.0 . pH c18184_2lny 1 'ionic strength' 0.3 . M c18184_2lny 1 stop_ save_ ############################ # Computer software used # ############################ save_GROMOS _Software.Sf_category software _Software.Sf_framecode GROMOS _Software.Entry_ID c18184_2lny _Software.ID 1 _Software.Name GROMOS _Software.Version 53a6 _Software.Details 'with the Berger lipid parameter' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'van Gunsteren and Berendsen' . . c18184_2lny 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement c18184_2lny 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID c18184_2lny _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID c18184_2lny _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 c18184_2lny _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . c18184_2lny 1 2 spectrometer_2 Bruker Avance . 700 . . . c18184_2lny 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 c18184_2lny _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.X_ray_instrument_ID _Experiment.X_ray_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 '13C-13C PARISxy' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . c18184_2lny 1 2 '13c-13C PDSD' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . c18184_2lny 1 3 SPECIFIC-NCA no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . c18184_2lny 1 4 SPECIFIC-NCO no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . c18184_2lny 1 5 CHHC no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . c18184_2lny 1 6 NHHC no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . c18184_2lny 1 7 HHC no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . c18184_2lny 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 c18184_2lny _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 Adamantane 'methyl carbon' . . . . ppm 31.48 external direct 1 . . . . . . . . . c18184_2lny 1 N 15 AGG nitrogen . . . . ppm 38.9 external direct 1 . . . . . . . . . c18184_2lny 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 c18184_2lny _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 '13C-13C PARISxy' . . . c18184_2lny 1 2 '13c-13C PDSD' . . . c18184_2lny 1 3 SPECIFIC-NCA . . . c18184_2lny 1 4 SPECIFIC-NCO . . . c18184_2lny 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 MET CA C 13 54.8 . . . . . . . 1 MET CA 2 c18184_2lny 1 2 . 1 1 1 1 MET CB C 13 32.3 . . . . . . . 1 MET CB 2 c18184_2lny 1 3 . 1 1 1 1 MET CG C 13 30.7 . . . . . . . 1 MET CG 1 c18184_2lny 1 4 . 1 1 1 1 MET CE C 13 17.2 . . . . . . . 1 MET CE 1 c18184_2lny 1 5 . 1 1 2 2 ALA C C 13 175.4 . . . . . . . 2 ALA CO 3 c18184_2lny 1 6 . 1 1 2 2 ALA CA C 13 51.2 . . . . . . . 2 ALA CA 4 c18184_2lny 1 7 . 1 1 2 2 ALA CB C 13 23.5 . . . . . . . 2 ALA CB 3 c18184_2lny 1 8 . 1 1 2 2 ALA N N 15 123.4 . . . . . . . 2 ALA N 2 c18184_2lny 1 9 . 1 1 3 3 ALA C C 13 175.4 . . . . . . . 3 ALA C0 3 c18184_2lny 1 10 . 1 1 3 3 ALA CA C 13 51.1 . . . . . . . 3 ALA CA 4 c18184_2lny 1 11 . 1 1 3 3 ALA CB C 13 23.6 . . . . . . . 3 ALA CB 3 c18184_2lny 1 12 . 1 1 3 3 ALA N N 15 120.7 . . . . . . . 3 ALA N 2 c18184_2lny 1 13 . 1 1 4 4 VAL C C 13 172.6 . . . . . . . 4 VAL CO 3 c18184_2lny 1 14 . 1 1 4 4 VAL CA C 13 59.5 . . . . . . . 4 VAL CA 4 c18184_2lny 1 15 . 1 1 4 4 VAL CB C 13 35.9 . . . . . . . 4 VAL CB 3 c18184_2lny 1 16 . 1 1 4 4 VAL N N 15 115.8 . . . . . . . 4 VAL N 2 c18184_2lny 1 17 . 1 1 4 4 VAL CG1 C 13 21.2 . . . . . . . 4 VAL CG 1 c18184_2lny 1 18 . 1 1 5 5 ALA C C 13 176.0 . . . . . . . 5 ALA CO 3 c18184_2lny 1 19 . 1 1 5 5 ALA CA C 13 51.2 . . . . . . . 5 ALA CA 4 c18184_2lny 1 20 . 1 1 5 5 ALA CB C 13 23.6 . . . . . . . 5 ALA CB 3 c18184_2lny 1 21 . 1 1 5 5 ALA N N 15 124.1 . . . . . . . 5 ALA N 2 c18184_2lny 1 22 . 1 1 6 6 GLY C C 13 169.7 . . . . . . . 6 GLY CO 3 c18184_2lny 1 23 . 1 1 6 6 GLY CA C 13 47.2 . . . . . . . 6 GLY CA 3 c18184_2lny 1 24 . 1 1 6 6 GLY N N 15 106.4 . . . . . . . 6 GLY N 2 c18184_2lny 1 25 . 1 1 7 7 LEU C C 13 173.4 . . . . . . . 7 LEU CO 3 c18184_2lny 1 26 . 1 1 7 7 LEU CA C 13 52.9 . . . . . . . 7 LEU CA 4 c18184_2lny 1 27 . 1 1 7 7 LEU CB C 13 46.8 . . . . . . . 7 LEU CB 3 c18184_2lny 1 28 . 1 1 7 7 LEU CD1 C 13 23.2 . . . . . . . 7 LEU CD 1 c18184_2lny 1 29 . 1 1 7 7 LEU CD2 C 13 23.2 . . . . . . . 7 LEU CD 1 c18184_2lny 1 30 . 1 1 7 7 LEU CG C 13 26.8 . . . . . . . 7 LEU CG1 1 c18184_2lny 1 31 . 1 1 7 7 LEU N N 15 116.1 . . . . . . . 7 LEU N 2 c18184_2lny 1 32 . 1 1 8 8 TYR C C 13 175.2 . . . . . . . 8 TYR CO 3 c18184_2lny 1 33 . 1 1 8 8 TYR CA C 13 55.7 . . . . . . . 8 TYR CA 4 c18184_2lny 1 34 . 1 1 8 8 TYR CB C 13 46.8 . . . . . . . 8 TYR CB 3 c18184_2lny 1 35 . 1 1 8 8 TYR N N 15 116.2 . . . . . . . 8 TYR N 2 c18184_2lny 1 36 . 1 1 9 9 GLY C C 13 170.5 . . . . . . . 9 GLY CO 3 c18184_2lny 1 37 . 1 1 9 9 GLY CA C 13 46.0 . . . . . . . 9 GLY CA 4 c18184_2lny 1 38 . 1 1 9 9 GLY N N 15 104.5 . . . . . . . 9 GLY N 2 c18184_2lny 1 39 . 1 1 10 10 LEU C C 13 175.3 . . . . . . . 10 LEU CO 3 c18184_2lny 1 40 . 1 1 10 10 LEU CA C 13 54.7 . . . . . . . 10 LEU CA 4 c18184_2lny 1 41 . 1 1 10 10 LEU CB C 13 45.7 . . . . . . . 10 LEU CB 3 c18184_2lny 1 42 . 1 1 10 10 LEU CD1 C 13 23.7 . . . . . . . 10 LEU CD 1 c18184_2lny 1 43 . 1 1 10 10 LEU CD2 C 13 23.7 . . . . . . . 10 LEU CD 1 c18184_2lny 1 44 . 1 1 10 10 LEU N N 15 119.5 . . . . . . . 10 LEU N 2 c18184_2lny 1 45 . 1 1 10 10 LEU CG C 13 26.6 . . . . . . . 10 LEU CG1 1 c18184_2lny 1 46 . 1 1 11 11 GLY C C 13 170.6 . . . . . . . 11 GLY CO 3 c18184_2lny 1 47 . 1 1 11 11 GLY CA C 13 46.1 . . . . . . . 11 GLY CA 4 c18184_2lny 1 48 . 1 1 11 11 GLY N N 15 104.9 . . . . . . . 11 GLY N 2 c18184_2lny 1 49 . 1 1 12 12 GLU C C 13 171.7 . . . . . . . 12 GLU CO 3 c18184_2lny 1 50 . 1 1 12 12 GLU CA C 13 54.6 . . . . . . . 12 GLU CA 4 c18184_2lny 1 51 . 1 1 12 12 GLU CB C 13 29.8 . . . . . . . 12 GLU CB 3 c18184_2lny 1 52 . 1 1 12 12 GLU CG C 13 34.0 . . . . . . . 12 GLU CG 1 c18184_2lny 1 53 . 1 1 12 12 GLU CD C 13 180.0 . . . . . . . 12 GLU CD 1 c18184_2lny 1 54 . 1 1 12 12 GLU N N 15 122.4 . . . . . . . 12 GLU N 2 c18184_2lny 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 c18184_2lny _Conformer_stat_list.ID 1 _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $Original_constraints_and_structures _Conformer_stat_list.Conformer_submitted_total_num 1 save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_of_conformers _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_of_conformers _Conformer_family_coord_set.Entry_ID c18184_2lny _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 . . . c18184_2lny 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 . . . . c18184_2lny 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 MET C C 33.65 20.230 46.55 . . . 1.0 . . . . . . . . . . . . A . 1 MET C . . . . . . . . . c18184_2lny 1 . 1 . 2 . 1 1 1 MET CA C 32.81 19.260 47.39 . . . 1.0 . . . . . . . . . . . . A . 1 MET CA . . . . . . . . . c18184_2lny 1 . 1 . 3 . 1 1 1 MET CB C 32.79 19.600 48.88 . . . 1.0 . . . . . . . . . . . . A . 1 MET CB . . . . . . . . . c18184_2lny 1 . 1 . 4 . 1 1 1 MET CE C 29.76 21.440 49.64 . . . 1.0 . . . . . . . . . . . . A . 1 MET CE . . . . . . . . . c18184_2lny 1 . 1 . 5 . 1 1 1 MET CG C 32.54 21.090 49.16 . . . 1.0 . . . . . . . . . . . . A . 1 MET CG . . . . . . . . . c18184_2lny 1 . 1 . 6 . 1 1 1 MET H1 H 32.63 17.180 47.61 . . . 1.0 . . . . . . . . . . . . A . 1 MET H1 . . . . . . . . . c18184_2lny 1 . 1 . 7 . 1 1 1 MET H2 H 33.23 17.810 46.15 . . . 1.0 . . . . . . . . . . . . A . 1 MET H2 . . . . . . . . . c18184_2lny 1 . 1 . 8 . 1 1 1 MET H3 H 34.14 17.690 47.43 . . . 1.0 . . . . . . . . . . . . A . 1 MET H3 . . . . . . . . . c18184_2lny 1 . 1 . 9 . 1 1 1 MET N N 33.19 17.860 47.15 . . . 1.0 . . . . . . . . . . . . A . 1 MET N . . . . . . . . . c18184_2lny 1 . 1 . 10 . 1 1 1 MET O O 34.83 20.330 46.88 . . . 1.0 . . . . . . . . . . . . A . 1 MET O . . . . . . . . . c18184_2lny 1 . 1 . 11 . 1 1 1 MET SD S 31.01 21.780 48.43 . . . 1.0 . . . . . . . . . . . . A . 1 MET SD . . . . . . . . . c18184_2lny 1 . 1 . 12 . 1 1 2 ALA C C 32.85 22.940 44.37 . . . 1.0 . . . . . . . . . . . . A . 2 ALA C . . . . . . . . . c18184_2lny 1 . 1 . 13 . 1 1 2 ALA CA C 33.76 21.770 44.74 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CA . . . . . . . . . c18184_2lny 1 . 1 . 14 . 1 1 2 ALA CB C 34.24 21.040 43.48 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CB . . . . . . . . . c18184_2lny 1 . 1 . 15 . 1 1 2 ALA H H 32.02 20.890 45.36 . . . 1.0 . . . . . . . . . . . . A . 2 ALA H . . . . . . . . . c18184_2lny 1 . 1 . 16 . 1 1 2 ALA N N 33.00 20.780 45.53 . . . 1.0 . . . . . . . . . . . . A . 2 ALA N . . . . . . . . . c18184_2lny 1 . 1 . 17 . 1 1 2 ALA O O 32.71 23.400 43.24 . . . 1.0 . . . . . . . . . . . . A . 2 ALA O . . . . . . . . . c18184_2lny 1 . 1 . 18 . 1 1 3 ALA C C 32.51 26.060 45.22 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c18184_2lny 1 . 1 . 19 . 1 1 3 ALA CA C 31.56 24.860 45.24 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c18184_2lny 1 . 1 . 20 . 1 1 3 ALA CB C 30.59 25.080 46.40 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c18184_2lny 1 . 1 . 21 . 1 1 3 ALA H H 32.45 23.400 46.37 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c18184_2lny 1 . 1 . 22 . 1 1 3 ALA N N 32.35 23.620 45.40 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c18184_2lny 1 . 1 . 23 . 1 1 3 ALA O O 32.80 26.850 46.11 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c18184_2lny 1 . 1 . 24 . 1 1 4 VAL C C 33.65 28.180 42.75 . . . 1.0 . . . . . . . . . . . . A . 4 VAL C . . . . . . . . . c18184_2lny 1 . 1 . 25 . 1 1 4 VAL CA C 34.21 27.160 43.76 . . . 1.0 . . . . . . . . . . . . A . 4 VAL CA . . . . . . . . . c18184_2lny 1 . 1 . 26 . 1 1 4 VAL CB C 35.54 26.500 43.40 . . . 1.0 . . . . . . . . . . . . A . 4 VAL CB . . . . . . . . . c18184_2lny 1 . 1 . 27 . 1 1 4 VAL CG1 C 36.12 25.800 44.63 . . . 1.0 . . . . . . . . . . . . A . 4 VAL CG1 . . . . . . . . . c18184_2lny 1 . 1 . 28 . 1 1 4 VAL CG2 C 35.23 25.480 42.31 . . . 1.0 . . . . . . . . . . . . A . 4 VAL CG2 . . . . . . . . . c18184_2lny 1 . 1 . 29 . 1 1 4 VAL H H 33.01 25.530 43.32 . . . 1.0 . . . . . . . . . . . . A . 4 VAL H . . . . . . . . . c18184_2lny 1 . 1 . 30 . 1 1 4 VAL N N 33.17 26.170 44.08 . . . 1.0 . . . . . . . . . . . . A . 4 VAL N . . . . . . . . . c18184_2lny 1 . 1 . 31 . 1 1 4 VAL O O 33.90 28.190 41.55 . . . 1.0 . . . . . . . . . . . . A . 4 VAL O . . . . . . . . . c18184_2lny 1 . 1 . 32 . 1 1 5 ALA C C 32.65 31.430 43.11 . . . 1.0 . . . . . . . . . . . . A . 5 ALA C . . . . . . . . . c18184_2lny 1 . 1 . 33 . 1 1 5 ALA CA C 32.07 30.070 42.70 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CA . . . . . . . . . c18184_2lny 1 . 1 . 34 . 1 1 5 ALA CB C 30.62 29.970 43.18 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CB . . . . . . . . . c18184_2lny 1 . 1 . 35 . 1 1 5 ALA H H 32.68 29.020 44.37 . . . 1.0 . . . . . . . . . . . . A . 5 ALA H . . . . . . . . . c18184_2lny 1 . 1 . 36 . 1 1 5 ALA N N 32.87 29.050 43.39 . . . 1.0 . . . . . . . . . . . . A . 5 ALA N . . . . . . . . . c18184_2lny 1 . 1 . 37 . 1 1 5 ALA O O 31.88 32.330 43.43 . . . 1.0 . . . . . . . . . . . . A . 5 ALA O . . . . . . . . . c18184_2lny 1 . 1 . 38 . 1 1 6 GLY C C 34.43 33.590 44.86 . . . 1.0 . . . . . . . . . . . . A . 6 GLY C . . . . . . . . . c18184_2lny 1 . 1 . 39 . 1 1 6 GLY CA C 34.69 32.900 43.52 . . . 1.0 . . . . . . . . . . . . A . 6 GLY CA . . . . . . . . . c18184_2lny 1 . 1 . 40 . 1 1 6 GLY H H 34.52 30.860 43.01 . . . 1.0 . . . . . . . . . . . . A . 6 GLY H . . . . . . . . . c18184_2lny 1 . 1 . 41 . 1 1 6 GLY N N 33.95 31.660 43.21 . . . 1.0 . . . . . . . . . . . . A . 6 GLY N . . . . . . . . . c18184_2lny 1 . 1 . 42 . 1 1 6 GLY O O 35.12 33.310 45.84 . . . 1.0 . . . . . . . . . . . . A . 6 GLY O . . . . . . . . . c18184_2lny 1 . 1 . 43 . 1 1 7 LEU C C 32.57 33.850 47.30 . . . 1.0 . . . . . . . . . . . . A . 7 LEU C . . . . . . . . . c18184_2lny 1 . 1 . 44 . 1 1 7 LEU CA C 32.93 34.860 46.21 . . . 1.0 . . . . . . . . . . . . A . 7 LEU CA . . . . . . . . . c18184_2lny 1 . 1 . 45 . 1 1 7 LEU CB C 31.70 35.770 46.12 . . . 1.0 . . . . . . . . . . . . A . 7 LEU CB . . . . . . . . . c18184_2lny 1 . 1 . 46 . 1 1 7 LEU CD1 C 30.65 37.810 45.20 . . . 1.0 . . . . . . . . . . . . A . 7 LEU CD1 . . . . . . . . . c18184_2lny 1 . 1 . 47 . 1 1 7 LEU CD2 C 32.87 37.900 46.43 . . . 1.0 . . . . . . . . . . . . A . 7 LEU CD2 . . . . . . . . . c18184_2lny 1 . 1 . 48 . 1 1 7 LEU CG C 31.99 37.120 45.45 . . . 1.0 . . . . . . . . . . . . A . 7 LEU CG . . . . . . . . . c18184_2lny 1 . 1 . 49 . 1 1 7 LEU H H 32.52 34.130 44.26 . . . 1.0 . . . . . . . . . . . . A . 7 LEU H . . . . . . . . . c18184_2lny 1 . 1 . 50 . 1 1 7 LEU N N 33.26 34.210 44.94 . . . 1.0 . . . . . . . . . . . . A . 7 LEU N . . . . . . . . . c18184_2lny 1 . 1 . 51 . 1 1 7 LEU O O 32.50 34.240 48.46 . . . 1.0 . . . . . . . . . . . . A . 7 LEU O . . . . . . . . . c18184_2lny 1 . 1 . 52 . 1 1 8 TYR C C 32.85 30.390 47.03 . . . 1.0 . . . . . . . . . . . . A . 8 TYR C . . . . . . . . . c18184_2lny 1 . 1 . 53 . 1 1 8 TYR CA C 32.01 31.470 47.71 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CA . . . . . . . . . c18184_2lny 1 . 1 . 54 . 1 1 8 TYR CB C 30.55 31.030 47.77 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CB . . . . . . . . . c18184_2lny 1 . 1 . 55 . 1 1 8 TYR CD1 C 30.46 28.540 48.35 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CD1 . . . . . . . . . c18184_2lny 1 . 1 . 56 . 1 1 8 TYR CD2 C 29.69 30.280 49.92 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CD2 . . . . . . . . . c18184_2lny 1 . 1 . 57 . 1 1 8 TYR CE1 C 30.17 27.580 49.31 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CE1 . . . . . . . . . c18184_2lny 1 . 1 . 58 . 1 1 8 TYR CE2 C 29.35 29.230 50.77 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CE2 . . . . . . . . . c18184_2lny 1 . 1 . 59 . 1 1 8 TYR CG C 30.29 29.870 48.74 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CG . . . . . . . . . c18184_2lny 1 . 1 . 60 . 1 1 8 TYR CZ C 29.56 27.880 50.52 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CZ . . . . . . . . . c18184_2lny 1 . 1 . 61 . 1 1 8 TYR H H 31.70 32.610 45.96 . . . 1.0 . . . . . . . . . . . . A . 8 TYR H . . . . . . . . . c18184_2lny 1 . 1 . 62 . 1 1 8 TYR HD1 H 30.74 28.210 47.35 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HD1 . . . . . . . . . c18184_2lny 1 . 1 . 63 . 1 1 8 TYR HD2 H 29.65 31.330 50.20 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HD2 . . . . . . . . . c18184_2lny 1 . 1 . 64 . 1 1 8 TYR HE1 H 30.22 26.560 48.92 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HE1 . . . . . . . . . c18184_2lny 1 . 1 . 65 . 1 1 8 TYR HE2 H 28.74 29.470 51.64 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HE2 . . . . . . . . . c18184_2lny 1 . 1 . 66 . 1 1 8 TYR HH H 29.34 27.230 52.33 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HH . . . . . . . . . c18184_2lny 1 . 1 . 67 . 1 1 8 TYR N N 32.10 32.680 46.87 . . . 1.0 . . . . . . . . . . . . A . 8 TYR N . . . . . . . . . c18184_2lny 1 . 1 . 68 . 1 1 8 TYR O O 32.44 29.770 46.05 . . . 1.0 . . . . . . . . . . . . A . 8 TYR O . . . . . . . . . c18184_2lny 1 . 1 . 69 . 1 1 8 TYR OH O 29.24 26.890 51.40 . . . 1.0 . . . . . . . . . . . . A . 8 TYR OH . . . . . . . . . c18184_2lny 1 . 1 . 70 . 1 1 9 GLY C C 35.40 28.200 48.13 . . . 1.0 . . . . . . . . . . . . A . 9 GLY C . . . . . . . . . c18184_2lny 1 . 1 . 71 . 1 1 9 GLY CA C 35.15 29.360 47.18 . . . 1.0 . . . . . . . . . . . . A . 9 GLY CA . . . . . . . . . c18184_2lny 1 . 1 . 72 . 1 1 9 GLY H H 34.45 31.050 48.09 . . . 1.0 . . . . . . . . . . . . A . 9 GLY H . . . . . . . . . c18184_2lny 1 . 1 . 73 . 1 1 9 GLY N N 34.09 30.330 47.50 . . . 1.0 . . . . . . . . . . . . A . 9 GLY N . . . . . . . . . c18184_2lny 1 . 1 . 74 . 1 1 9 GLY O O 36.22 28.400 49.03 . . . 1.0 . . . . . . . . . . . . A . 9 GLY O . . . . . . . . . c18184_2lny 1 . 1 . 75 . 1 1 10 LEU C C 34.73 24.710 48.33 . . . 1.0 . . . . . . . . . . . . A . 10 LEU C . . . . . . . . . c18184_2lny 1 . 1 . 76 . 1 1 10 LEU CA C 34.52 26.080 49.00 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CA . . . . . . . . . c18184_2lny 1 . 1 . 77 . 1 1 10 LEU CB C 33.24 26.050 49.83 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CB . . . . . . . . . c18184_2lny 1 . 1 . 78 . 1 1 10 LEU CD1 C 32.28 25.760 52.16 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD1 . . . . . . . . . c18184_2lny 1 . 1 . 79 . 1 1 10 LEU CD2 C 34.13 24.250 51.38 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD2 . . . . . . . . . c18184_2lny 1 . 1 . 80 . 1 1 10 LEU CG C 33.53 25.660 51.28 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CG . . . . . . . . . c18184_2lny 1 . 1 . 81 . 1 1 10 LEU H H 33.75 27.240 47.42 . . . 1.0 . . . . . . . . . . . . A . 10 LEU H . . . . . . . . . c18184_2lny 1 . 1 . 82 . 1 1 10 LEU N N 34.48 27.240 48.11 . . . 1.0 . . . . . . . . . . . . A . 10 LEU N . . . . . . . . . c18184_2lny 1 . 1 . 83 . 1 1 10 LEU O O 33.84 24.030 47.83 . . . 1.0 . . . . . . . . . . . . A . 10 LEU O . . . . . . . . . c18184_2lny 1 . 1 . 84 . 1 1 11 GLY C C 37.09 22.130 48.77 . . . 1.0 . . . . . . . . . . . . A . 11 GLY C . . . . . . . . . c18184_2lny 1 . 1 . 85 . 1 1 11 GLY CA C 36.47 23.070 47.74 . . . 1.0 . . . . . . . . . . . . A . 11 GLY CA . . . . . . . . . c18184_2lny 1 . 1 . 86 . 1 1 11 GLY H H 36.70 24.920 48.74 . . . 1.0 . . . . . . . . . . . . A . 11 GLY H . . . . . . . . . c18184_2lny 1 . 1 . 87 . 1 1 11 GLY N N 36.00 24.320 48.36 . . . 1.0 . . . . . . . . . . . . A . 11 GLY N . . . . . . . . . c18184_2lny 1 . 1 . 88 . 1 1 11 GLY O O 37.96 22.530 49.54 . . . 1.0 . . . . . . . . . . . . A . 11 GLY O . . . . . . . . . c18184_2lny 1 . 1 . 89 . 1 1 12 GLU C C 36.78 18.370 49.37 . . . 1.0 . . . . . . . . . . . . A . 12 GLU C . . . . . . . . . c18184_2lny 1 . 1 . 90 . 1 1 12 GLU CA C 37.11 19.840 49.66 . . . 1.0 . . . . . . . . . . . . A . 12 GLU CA . . . . . . . . . c18184_2lny 1 . 1 . 91 . 1 1 12 GLU CB C 36.58 20.070 51.07 . . . 1.0 . . . . . . . . . . . . A . 12 GLU CB . . . . . . . . . c18184_2lny 1 . 1 . 92 . 1 1 12 GLU CD C 36.51 19.700 53.53 . . . 1.0 . . . . . . . . . . . . A . 12 GLU CD . . . . . . . . . c18184_2lny 1 . 1 . 93 . 1 1 12 GLU CG C 37.31 19.440 52.26 . . . 1.0 . . . . . . . . . . . . A . 12 GLU CG . . . . . . . . . c18184_2lny 1 . 1 . 94 . 1 1 12 GLU H H 35.96 20.590 48.06 . . . 1.0 . . . . . . . . . . . . A . 12 GLU H . . . . . . . . . c18184_2lny 1 . 1 . 95 . 1 1 12 GLU N N 36.63 20.880 48.74 . . . 1.0 . . . . . . . . . . . . A . 12 GLU N . . . . . . . . . c18184_2lny 1 . 1 . 96 . 1 1 12 GLU O O 35.66 17.950 49.07 . . . 1.0 . . . . . . . . . . . . A . 12 GLU O . . . . . . . . . c18184_2lny 1 . 1 . 97 . 1 1 12 GLU OE1 O 35.90 20.780 53.70 . . . 1.0 . . . . . . . . . . . . A . 12 GLU OE1 . . . . . . . . . c18184_2lny 1 . 1 . 98 . 1 1 12 GLU OE2 O 36.32 18.740 54.31 . . . 1.0 . . . . . . . . . . . . A . 12 GLU OE2 . . . . . . . . . c18184_2lny 1 . 1 . 99 . 1 1 13 ASP C C 37.40 15.470 50.32 . . . 1.0 . . . . . . . . . . . . A . 13 ASP C . . . . . . . . . c18184_2lny 1 . 1 . 100 . 1 1 13 ASP CA C 37.79 16.170 49.01 . . . 1.0 . . . . . . . . . . . . A . 13 ASP CA . . . . . . . . . c18184_2lny 1 . 1 . 101 . 1 1 13 ASP CB C 39.19 15.690 48.63 . . . 1.0 . . . . . . . . . . . . A . 13 ASP CB . . . . . . . . . c18184_2lny 1 . 1 . 102 . 1 1 13 ASP CG C 39.10 14.160 48.62 . . . 1.0 . . . . . . . . . . . . A . 13 ASP CG . . . . . . . . . c18184_2lny 1 . 1 . 103 . 1 1 13 ASP H H 38.73 18.060 49.43 . . . 1.0 . . . . . . . . . . . . A . 13 ASP H . . . . . . . . . c18184_2lny 1 . 1 . 104 . 1 1 13 ASP N N 37.86 17.620 49.21 . . . 1.0 . . . . . . . . . . . . A . 13 ASP N . . . . . . . . . c18184_2lny 1 . 1 . 105 . 1 1 13 ASP O O 37.94 15.750 51.39 . . . 1.0 . . . . . . . . . . . . A . 13 ASP O . . . . . . . . . c18184_2lny 1 . 1 . 106 . 1 1 13 ASP OD1 O 38.77 13.650 47.53 . . . 1.0 . . . . . . . . . . . . A . 13 ASP OD1 . . . . . . . . . c18184_2lny 1 . 1 . 107 . 1 1 13 ASP OD2 O 39.55 13.490 49.58 . . . 1.0 . . . . . . . . . . . . A . 13 ASP OD2 . . . . . . . . . c18184_2lny 1 . 1 . 108 . 1 1 14 ARG C C 35.82 12.500 50.78 . . . 1.0 . . . . . . . . . . . . A . 14 ARG C . . . . . . . . . c18184_2lny 1 . 1 . 109 . 1 1 14 ARG CA C 35.75 13.950 51.27 . . . 1.0 . . . . . . . . . . . . A . 14 ARG CA . . . . . . . . . c18184_2lny 1 . 1 . 110 . 1 1 14 ARG CB C 34.30 14.380 51.50 . . . 1.0 . . . . . . . . . . . . A . 14 ARG CB . . . . . . . . . c18184_2lny 1 . 1 . 111 . 1 1 14 ARG CD C 32.37 14.430 53.23 . . . 1.0 . . . . . . . . . . . . A . 14 ARG CD . . . . . . . . . c18184_2lny 1 . 1 . 112 . 1 1 14 ARG CG C 33.85 14.130 52.94 . . . 1.0 . . . . . . . . . . . . A . 14 ARG CG . . . . . . . . . c18184_2lny 1 . 1 . 113 . 1 1 14 ARG CZ C 30.95 16.400 53.64 . . . 1.0 . . . . . . . . . . . . A . 14 ARG CZ . . . . . . . . . c18184_2lny 1 . 1 . 114 . 1 1 14 ARG H H 35.79 14.760 49.31 . . . 1.0 . . . . . . . . . . . . A . 14 ARG H . . . . . . . . . c18184_2lny 1 . 1 . 115 . 1 1 14 ARG HE H 32.97 16.350 53.89 . . . 1.0 . . . . . . . . . . . . A . 14 ARG HE . . . . . . . . . c18184_2lny 1 . 1 . 116 . 1 1 14 ARG HH11 H 29.70 14.820 53.15 . . . 1.0 . . . . . . . . . . . . A . 14 ARG HH11 . . . . . . . . . c18184_2lny 1 . 1 . 117 . 1 1 14 ARG HH12 H 28.99 16.360 53.58 . . . 1.0 . . . . . . . . . . . . A . 14 ARG HH12 . . . . . . . . . c18184_2lny 1 . 1 . 118 . 1 1 14 ARG HH21 H 31.72 18.180 54.30 . . . 1.0 . . . . . . . . . . . . A . 14 ARG HH21 . . . . . . . . . c18184_2lny 1 . 1 . 119 . 1 1 14 ARG HH22 H 30.00 18.050 54.34 . . . 1.0 . . . . . . . . . . . . A . 14 ARG HH22 . . . . . . . . . c18184_2lny 1 . 1 . 120 . 1 1 14 ARG N N 36.24 14.840 50.20 . . . 1.0 . . . . . . . . . . . . A . 14 ARG N . . . . . . . . . c18184_2lny 1 . 1 . 121 . 1 1 14 ARG NE N 32.17 15.840 53.58 . . . 1.0 . . . . . . . . . . . . A . 14 ARG NE . . . . . . . . . c18184_2lny 1 . 1 . 122 . 1 1 14 ARG NH1 N 29.79 15.790 53.38 . . . 1.0 . . . . . . . . . . . . A . 14 ARG NH1 . . . . . . . . . c18184_2lny 1 . 1 . 123 . 1 1 14 ARG NH2 N 30.89 17.660 54.09 . . . 1.0 . . . . . . . . . . . . A . 14 ARG NH2 . . . . . . . . . c18184_2lny 1 . 1 . 124 . 1 1 14 ARG O O 34.82 11.790 50.70 . . . 1.0 . . . . . . . . . . . . A . 14 ARG O . . . . . . . . . c18184_2lny 1 . 1 . 125 . 1 1 15 GLN C C 36.99 9.600 51.33 . . . 1.0 . . . . . . . . . . . . A . 15 GLN C . . . . . . . . . c18184_2lny 1 . 1 . 126 . 1 1 15 GLN CA C 37.15 10.490 50.10 . . . 1.0 . . . . . . . . . . . . A . 15 GLN CA . . . . . . . . . c18184_2lny 1 . 1 . 127 . 1 1 15 GLN CB C 38.47 10.330 49.34 . . . 1.0 . . . . . . . . . . . . A . 15 GLN CB . . . . . . . . . c18184_2lny 1 . 1 . 128 . 1 1 15 GLN CD C 40.97 9.940 49.27 . . . 1.0 . . . . . . . . . . . . A . 15 GLN CD . . . . . . . . . c18184_2lny 1 . 1 . 129 . 1 1 15 GLN CG C 39.72 10.030 50.16 . . . 1.0 . . . . . . . . . . . . A . 15 GLN CG . . . . . . . . . c18184_2lny 1 . 1 . 130 . 1 1 15 GLN H H 37.83 12.390 50.34 . . . 1.0 . . . . . . . . . . . . A . 15 GLN H . . . . . . . . . c18184_2lny 1 . 1 . 131 . 1 1 15 GLN HE21 H 40.85 7.910 48.78 . . . 1.0 . . . . . . . . . . . . A . 15 GLN HE21 . . . . . . . . . c18184_2lny 1 . 1 . 132 . 1 1 15 GLN HE22 H 42.30 8.650 48.44 . . . 1.0 . . . . . . . . . . . . A . 15 GLN HE22 . . . . . . . . . c18184_2lny 1 . 1 . 133 . 1 1 15 GLN N N 36.96 11.910 50.43 . . . 1.0 . . . . . . . . . . . . A . 15 GLN N . . . . . . . . . c18184_2lny 1 . 1 . 134 . 1 1 15 GLN NE2 N 41.39 8.760 48.84 . . . 1.0 . . . . . . . . . . . . A . 15 GLN NE2 . . . . . . . . . c18184_2lny 1 . 1 . 135 . 1 1 15 GLN O O 37.37 9.990 52.43 . . . 1.0 . . . . . . . . . . . . A . 15 GLN O . . . . . . . . . c18184_2lny 1 . 1 . 136 . 1 1 15 GLN OE1 O 41.74 10.870 49.05 . . . 1.0 . . . . . . . . . . . . A . 15 GLN OE1 . . . . . . . . . c18184_2lny 1 . 1 . 137 . 1 1 16 HIS C C 37.63 6.730 52.63 . . . 1.0 . . . . . . . . . . . . A . 16 HIS C . . . . . . . . . c18184_2lny 1 . 1 . 138 . 1 1 16 HIS CA C 36.34 7.400 52.17 . . . 1.0 . . . . . . . . . . . . A . 16 HIS CA . . . . . . . . . c18184_2lny 1 . 1 . 139 . 1 1 16 HIS CB C 35.31 6.370 51.70 . . . 1.0 . . . . . . . . . . . . A . 16 HIS CB . . . . . . . . . c18184_2lny 1 . 1 . 140 . 1 1 16 HIS CD2 C 33.63 7.940 50.59 . . . 1.0 . . . . . . . . . . . . A . 16 HIS CD2 . . . . . . . . . c18184_2lny 1 . 1 . 141 . 1 1 16 HIS CE1 C 31.83 7.410 51.75 . . . 1.0 . . . . . . . . . . . . A . 16 HIS CE1 . . . . . . . . . c18184_2lny 1 . 1 . 142 . 1 1 16 HIS CG C 33.96 7.060 51.54 . . . 1.0 . . . . . . . . . . . . A . 16 HIS CG . . . . . . . . . c18184_2lny 1 . 1 . 143 . 1 1 16 HIS H H 36.96 7.830 50.25 . . . 1.0 . . . . . . . . . . . . A . 16 HIS H . . . . . . . . . c18184_2lny 1 . 1 . 144 . 1 1 16 HIS HD1 H 32.72 5.840 52.72 . . . 1.0 . . . . . . . . . . . . A . 16 HIS HD1 . . . . . . . . . c18184_2lny 1 . 1 . 145 . 1 1 16 HIS HD2 H 34.22 8.450 49.83 . . . 1.0 . . . . . . . . . . . . A . 16 HIS HD2 . . . . . . . . . c18184_2lny 1 . 1 . 146 . 1 1 16 HIS HE1 H 30.84 7.520 52.21 . . . 1.0 . . . . . . . . . . . . A . 16 HIS HE1 . . . . . . . . . c18184_2lny 1 . 1 . 147 . 1 1 16 HIS HE2 H 31.82 8.760 50.17 . . . 1.0 . . . . . . . . . . . . A . 16 HIS HE2 . . . . . . . . . c18184_2lny 1 . 1 . 148 . 1 1 16 HIS N N 36.68 8.330 51.08 . . . 1.0 . . . . . . . . . . . . A . 16 HIS N . . . . . . . . . c18184_2lny 1 . 1 . 149 . 1 1 16 HIS ND1 N 32.85 6.670 52.17 . . . 1.0 . . . . . . . . . . . . A . 16 HIS ND1 . . . . . . . . . c18184_2lny 1 . 1 . 150 . 1 1 16 HIS NE2 N 32.33 8.160 50.78 . . . 1.0 . . . . . . . . . . . . A . 16 HIS NE2 . . . . . . . . . c18184_2lny 1 . 1 . 151 . 1 1 16 HIS O O 37.78 5.510 52.62 . . . 1.0 . . . . . . . . . . . . A . 16 HIS O . . . . . . . . . c18184_2lny 1 . 1 . 152 . 1 1 17 ARG C C 39.71 5.930 54.75 . . . 1.0 . . . . . . . . . . . . A . 17 ARG C . . . . . . . . . c18184_2lny 1 . 1 . 153 . 1 1 17 ARG CA C 39.72 7.170 53.85 . . . 1.0 . . . . . . . . . . . . A . 17 ARG CA . . . . . . . . . c18184_2lny 1 . 1 . 154 . 1 1 17 ARG CB C 40.47 8.280 54.58 . . . 1.0 . . . . . . . . . . . . A . 17 ARG CB . . . . . . . . . c18184_2lny 1 . 1 . 155 . 1 1 17 ARG CD C 42.40 9.320 53.39 . . . 1.0 . . . . . . . . . . . . A . 17 ARG CD . . . . . . . . . c18184_2lny 1 . 1 . 156 . 1 1 17 ARG CG C 40.90 9.430 53.66 . . . 1.0 . . . . . . . . . . . . A . 17 ARG CG . . . . . . . . . c18184_2lny 1 . 1 . 157 . 1 1 17 ARG CZ C 44.10 10.790 52.30 . . . 1.0 . . . . . . . . . . . . A . 17 ARG CZ . . . . . . . . . c18184_2lny 1 . 1 . 158 . 1 1 17 ARG H H 38.19 8.520 53.49 . . . 1.0 . . . . . . . . . . . . A . 17 ARG H . . . . . . . . . c18184_2lny 1 . 1 . 159 . 1 1 17 ARG HE H 42.25 11.350 53.00 . . . 1.0 . . . . . . . . . . . . A . 17 ARG HE . . . . . . . . . c18184_2lny 1 . 1 . 160 . 1 1 17 ARG HH11 H 44.93 8.990 52.85 . . . 1.0 . . . . . . . . . . . . A . 17 ARG HH11 . . . . . . . . . c18184_2lny 1 . 1 . 161 . 1 1 17 ARG HH12 H 45.91 9.870 51.86 . . . 1.0 . . . . . . . . . . . . A . 17 ARG HH12 . . . . . . . . . c18184_2lny 1 . 1 . 162 . 1 1 17 ARG HH21 H 43.63 12.580 51.35 . . . 1.0 . . . . . . . . . . . . A . 17 ARG HH21 . . . . . . . . . c18184_2lny 1 . 1 . 163 . 1 1 17 ARG HH22 H 45.25 12.350 51.70 . . . 1.0 . . . . . . . . . . . . A . 17 ARG HH22 . . . . . . . . . c18184_2lny 1 . 1 . 164 . 1 1 17 ARG N N 38.43 7.580 53.27 . . . 1.0 . . . . . . . . . . . . A . 17 ARG N . . . . . . . . . c18184_2lny 1 . 1 . 165 . 1 1 17 ARG NE N 42.89 10.600 52.85 . . . 1.0 . . . . . . . . . . . . A . 17 ARG NE . . . . . . . . . c18184_2lny 1 . 1 . 166 . 1 1 17 ARG NH1 N 45.06 9.870 52.38 . . . 1.0 . . . . . . . . . . . . A . 17 ARG NH1 . . . . . . . . . c18184_2lny 1 . 1 . 167 . 1 1 17 ARG NH2 N 44.33 11.960 51.70 . . . 1.0 . . . . . . . . . . . . A . 17 ARG NH2 . . . . . . . . . c18184_2lny 1 . 1 . 168 . 1 1 17 ARG O O 39.12 5.940 55.83 . . . 1.0 . . . . . . . . . . . . A . 17 ARG O . . . . . . . . . c18184_2lny 1 . 1 . 169 . 1 1 18 LYS C C 39.39 2.880 55.35 . . . 1.0 . . . . . . . . . . . . A . 18 LYS C . . . . . . . . . c18184_2lny 1 . 1 . 170 . 1 1 18 LYS CA C 40.63 3.610 54.84 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CA . . . . . . . . . c18184_2lny 1 . 1 . 171 . 1 1 18 LYS CB C 41.69 3.770 55.93 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CB . . . . . . . . . c18184_2lny 1 . 1 . 172 . 1 1 18 LYS CD C 44.11 4.550 56.27 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CD . . . . . . . . . c18184_2lny 1 . 1 . 173 . 1 1 18 LYS CE C 44.75 3.220 56.68 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CE . . . . . . . . . c18184_2lny 1 . 1 . 174 . 1 1 18 LYS CG C 42.98 4.260 55.27 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CG . . . . . . . . . c18184_2lny 1 . 1 . 175 . 1 1 18 LYS H H 40.57 4.910 53.22 . . . 1.0 . . . . . . . . . . . . A . 18 LYS H . . . . . . . . . c18184_2lny 1 . 1 . 176 . 1 1 18 LYS HZ1 H 46.21 2.620 57.88 . . . 1.0 . . . . . . . . . . . . A . 18 LYS HZ1 . . . . . . . . . c18184_2lny 1 . 1 . 177 . 1 1 18 LYS HZ2 H 46.73 3.590 56.63 . . . 1.0 . . . . . . . . . . . . A . 18 LYS HZ2 . . . . . . . . . c18184_2lny 1 . 1 . 178 . 1 1 18 LYS HZ3 H 46.04 4.210 57.98 . . . 1.0 . . . . . . . . . . . . A . 18 LYS HZ3 . . . . . . . . . c18184_2lny 1 . 1 . 179 . 1 1 18 LYS N N 40.29 4.880 54.18 . . . 1.0 . . . . . . . . . . . . A . 18 LYS N . . . . . . . . . c18184_2lny 1 . 1 . 180 . 1 1 18 LYS NZ N 46.04 3.440 57.34 . . . 1.0 . . . . . . . . . . . . A . 18 LYS NZ . . . . . . . . . c18184_2lny 1 . 1 . 181 . 1 1 18 LYS O O 39.22 2.360 56.45 . . . 1.0 . . . . . . . . . . . . A . 18 LYS O . . . . . . . . . c18184_2lny 1 . 1 . 182 . 1 1 19 LYS C C 36.40 2.680 55.60 . . . 1.0 . . . . . . . . . . . . A . 19 LYS C . . . . . . . . . c18184_2lny 1 . 1 . 183 . 1 1 19 LYS CA C 37.25 1.950 54.55 . . . 1.0 . . . . . . . . . . . . A . 19 LYS CA . . . . . . . . . c18184_2lny 1 . 1 . 184 . 1 1 19 LYS CB C 37.30 0.430 54.69 . . . 1.0 . . . . . . . . . . . . A . 19 LYS CB . . . . . . . . . c18184_2lny 1 . 1 . 185 . 1 1 19 LYS CD C 37.81 -1.746 53.60 . . . 1.0 . . . . . . . . . . . . A . 19 LYS CD . . . . . . . . . c18184_2lny 1 . 1 . 186 . 1 1 19 LYS CE C 37.44 -2.626 52.41 . . . 1.0 . . . . . . . . . . . . A . 19 LYS CE . . . . . . . . . c18184_2lny 1 . 1 . 187 . 1 1 19 LYS CG C 37.35 -0.306 53.35 . . . 1.0 . . . . . . . . . . . . A . 19 LYS CG . . . . . . . . . c18184_2lny 1 . 1 . 188 . 1 1 19 LYS H H 38.92 2.390 53.40 . . . 1.0 . . . . . . . . . . . . A . 19 LYS H . . . . . . . . . c18184_2lny 1 . 1 . 189 . 1 1 19 LYS HZ1 H 37.31 -4.686 52.12 . . . 1.0 . . . . . . . . . . . . A . 19 LYS HZ1 . . . . . . . . . c18184_2lny 1 . 1 . 190 . 1 1 19 LYS HZ2 H 38.16 -4.156 53.39 . . . 1.0 . . . . . . . . . . . . A . 19 LYS HZ2 . . . . . . . . . c18184_2lny 1 . 1 . 191 . 1 1 19 LYS HZ3 H 36.59 -4.126 53.54 . . . 1.0 . . . . . . . . . . . . A . 19 LYS HZ3 . . . . . . . . . c18184_2lny 1 . 1 . 192 . 1 1 19 LYS N N 38.61 2.460 54.35 . . . 1.0 . . . . . . . . . . . . A . 19 LYS N . . . . . . . . . c18184_2lny 1 . 1 . 193 . 1 1 19 LYS NZ N 37.32 -4.016 52.87 . . . 1.0 . . . . . . . . . . . . A . 19 LYS NZ . . . . . . . . . c18184_2lny 1 . 1 . 194 . 1 1 19 LYS O O 36.32 2.290 56.76 . . . 1.0 . . . . . . . . . . . . A . 19 LYS O . . . . . . . . . c18184_2lny 1 . 1 . 195 . 1 1 20 GLN C C 33.42 4.220 54.74 . . . 1.0 . . . . . . . . . . . . A . 20 GLN C . . . . . . . . . c18184_2lny 1 . 1 . 196 . 1 1 20 GLN CA C 34.58 4.450 55.70 . . . 1.0 . . . . . . . . . . . . A . 20 GLN CA . . . . . . . . . c18184_2lny 1 . 1 . 197 . 1 1 20 GLN CB C 35.05 5.900 55.59 . . . 1.0 . . . . . . . . . . . . A . 20 GLN CB . . . . . . . . . c18184_2lny 1 . 1 . 198 . 1 1 20 GLN CD C 34.47 8.360 55.99 . . . 1.0 . . . . . . . . . . . . A . 20 GLN CD . . . . . . . . . c18184_2lny 1 . 1 . 199 . 1 1 20 GLN CG C 34.24 6.910 56.41 . . . 1.0 . . . . . . . . . . . . A . 20 GLN CG . . . . . . . . . c18184_2lny 1 . 1 . 200 . 1 1 20 GLN H H 35.90 3.960 54.16 . . . 1.0 . . . . . . . . . . . . A . 20 GLN H . . . . . . . . . c18184_2lny 1 . 1 . 201 . 1 1 20 GLN HE21 H 35.69 8.610 57.63 . . . 1.0 . . . . . . . . . . . . A . 20 GLN HE21 . . . . . . . . . c18184_2lny 1 . 1 . 202 . 1 1 20 GLN HE22 H 35.61 9.940 56.61 . . . 1.0 . . . . . . . . . . . . A . 20 GLN HE22 . . . . . . . . . c18184_2lny 1 . 1 . 203 . 1 1 20 GLN N N 35.67 3.670 55.09 . . . 1.0 . . . . . . . . . . . . A . 20 GLN N . . . . . . . . . c18184_2lny 1 . 1 . 204 . 1 1 20 GLN NE2 N 35.32 9.000 56.78 . . . 1.0 . . . . . . . . . . . . A . 20 GLN NE2 . . . . . . . . . c18184_2lny 1 . 1 . 205 . 1 1 20 GLN O O 33.70 4.290 53.52 . . . 1.0 . . . . . . . . . . . . A . 20 GLN O . . . . . . . . . c18184_2lny 1 . 1 . 206 . 1 1 20 GLN OXT O 32.36 3.740 55.19 . . . 1.0 . . . . . . . . . . . . A . 20 GLN OXT . . . . . . . . . c18184_2lny 1 . 1 . 207 . 1 1 20 GLN OE1 O 34.24 8.750 54.85 . . . 1.0 . . . . . . . . . . . . A . 20 GLN OE1 . . . . . . . . . c18184_2lny 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 c18184_2lny _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 2lny.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 c18184_2lny 1 1 2lny.mr . . XPLOR/CNS 2 distance NOE simple 9 c18184_2lny 1 1 2lny.mr . . XPLOR/CNS 3 distance 'general distance' simple 5 c18184_2lny 1 1 2lny.mr . . XPLOR/CNS 4 distance NOE simple 2 c18184_2lny 1 1 2lny.mr . . XPLOR/CNS 5 distance 'hydrogen bond' simple 5 c18184_2lny 1 1 2lny.mr . . XPLOR/CNS 6 'dihedral angle' 'Not applicable' 'Not applicable' 21 c18184_2lny 1 1 2lny.mr . . 'MR format' 7 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 c18184_2lny 1 stop_ save_ save_CNS/XPLOR_distance_constraints_2 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_2 _Gen_dist_constraint_list.Entry_ID c18184_2lny _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 . . . . c18184_2lny 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 2 2 ALA H H . . . 1 1 1 1 MET HA H . . . . . 2.2 1.2 3.2 . . . . . A . 2 ALA H . . A . 1 MET HA . . . 2 . HN . . . . . 1 . HA . . c18184_2lny 1 2 1 . . 1 1 3 3 ALA H H . . . 1 1 2 2 ALA HA H . . . . . 2.2 1.2 3.2 . . . . . A . 3 ALA H . . A . 2 ALA HA . . . 3 . HN . . . . . 2 . HA . . c18184_2lny 1 3 1 . . 1 1 4 4 VAL H H . . . 1 1 3 3 ALA HA H . . . . . 2.2 1.2 3.2 . . . . . A . 4 VAL H . . A . 3 ALA HA . . . 4 . HN . . . . . 3 . HA . . c18184_2lny 1 4 1 . . 1 1 5 5 ALA H H . . . 1 1 4 4 VAL HA H . . . . . 2.2 1.2 3.2 . . . . . A . 5 ALA H . . A . 4 VAL HA . . . 5 . HN . . . . . 4 . HA . . c18184_2lny 1 5 1 . . 1 1 6 6 GLY H H . . . 1 1 5 5 ALA HA H . . . . . 2.2 1.2 3.2 . . . . . A . 6 GLY H . . A . 5 ALA HA . . . 6 . HN . . . . . 5 . HA . . c18184_2lny 1 6 1 OR . 1 1 7 7 LEU H H . . . 1 1 6 6 GLY HA2 H . . . . . 2.2 1.2 3.2 . . . . . A . 7 LEU H . . A . 6 GLY HA2 . . . 7 . HN . . . . . 6 . HA . . c18184_2lny 1 6 2 OR . 1 1 7 7 LEU H H . . . 1 1 6 6 GLY HA3 H . . . . . 2.2 1.2 3.2 . . . . . A . 7 LEU H . . A . 6 GLY HA3 . . . 7 . HN . . . . . 6 . HA . . c18184_2lny 1 7 1 . . 1 1 9 9 GLY H H . . . 1 1 8 8 TYR HA H . . . . . 2.2 1.2 3.2 . . . . . A . 9 GLY H . . A . 8 TYR HA . . . 9 . HN . . . . . 8 . HA . . c18184_2lny 1 8 1 OR . 1 1 10 10 LEU H H . . . 1 1 9 9 GLY HA2 H . . . . . 2.2 1.2 3.2 . . . . . A . 10 LEU H . . A . 9 GLY HA2 . . . 10 . HN . . . . . 9 . HA# . . c18184_2lny 1 8 2 OR . 1 1 10 10 LEU H H . . . 1 1 9 9 GLY HA3 H . . . . . 2.2 1.2 3.2 . . . . . A . 10 LEU H . . A . 9 GLY HA3 . . . 10 . HN . . . . . 9 . HA# . . c18184_2lny 1 9 1 OR . 1 1 12 12 GLU H H . . . 1 1 11 11 GLY HA2 H . . . . . 2.2 1.2 3.2 . . . . . A . 12 GLU H . . A . 11 GLY HA2 . . . 12 . HN . . . . . 11 . HA# . . c18184_2lny 1 9 2 OR . 1 1 12 12 GLU H H . . . 1 1 11 11 GLY HA3 H . . . . . 2.2 1.2 3.2 . . . . . A . 12 GLU H . . A . 11 GLY HA3 . . . 12 . HN . . . . . 11 . HA# . . c18184_2lny 1 stop_ save_ save_CNS/XPLOR_distance_constraints_3 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_3 _Gen_dist_constraint_list.Entry_ID c18184_2lny _Gen_dist_constraint_list.ID 2 _Gen_dist_constraint_list.Constraint_type 'general distance' _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 3 loop_ _Gen_dist_constraint_software.Software_ID _Gen_dist_constraint_software.Software_label _Gen_dist_constraint_software.Method_ID _Gen_dist_constraint_software.Method_label _Gen_dist_constraint_software.Entry_ID _Gen_dist_constraint_software.Gen_dist_constraint_list_ID . . . . c18184_2lny 2 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 2 2 ALA CA C . . . 1 1 11 11 GLY CA C . . . . . 4.0 3.0 5.0 . . . . . A . 2 ALA CA . . A . 11 GLY CA . . . 2 . CA . . . . . 11 . CA . . c18184_2lny 2 2 1 . . 1 1 4 4 VAL CA C . . . 1 1 9 9 GLY CA C . . . . . 4.0 3.0 5.0 . . . . . A . 4 VAL CA . . A . 9 GLY CA . . . 4 . CA . . . . . 9 . CA . . c18184_2lny 2 3 1 . . 1 1 8 8 TYR CD1 C . . . 1 1 3 3 ALA CA C . . . . . 5.0 4.0 6.0 . . . . . A . 8 TYR CD1 . . A . 3 ALA CA . . . 8 . CD1 . . . . . 3 . CA . . c18184_2lny 2 4 1 . . 1 1 8 8 TYR CD1 C . . . 1 1 10 10 LEU CG C . . . . . 5.5 4.5 6.5 . . . . . A . 8 TYR CD1 . . A . 10 LEU CG . . . 8 . CD1 . . . . . 10 . CG . . c18184_2lny 2 5 1 . . 1 1 10 10 LEU CG C . . . 1 1 8 8 TYR CE1 C . . . . . 5.0 4.0 6.0 . . . . . A . 10 LEU CG . . A . 8 TYR CE1 . . . 10 . CG . . . . . 8 . CE1 . . c18184_2lny 2 stop_ save_ save_CNS/XPLOR_distance_constraints_4 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_4 _Gen_dist_constraint_list.Entry_ID c18184_2lny _Gen_dist_constraint_list.ID 3 _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 4 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 . . . . c18184_2lny 3 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 OR . 1 1 2 2 ALA HA H . . . 1 1 11 11 GLY HA2 H . . . . . 2.0 1.0 3.0 . . . . . A . 2 ALA HA . . A . 11 GLY HA2 . . . 2 . HA . . . . . 11 . HA# . . c18184_2lny 3 1 2 OR . 1 1 2 2 ALA HA H . . . 1 1 11 11 GLY HA3 H . . . . . 2.0 1.0 3.0 . . . . . A . 2 ALA HA . . A . 11 GLY HA3 . . . 2 . HA . . . . . 11 . HA# . . c18184_2lny 3 2 1 OR . 1 1 4 4 VAL HA H . . . 1 1 9 9 GLY HA2 H . . . . . 2.0 1.0 3.0 . . . . . A . 4 VAL HA . . A . 9 GLY HA2 . . . 4 . HA . . . . . 9 . HA# . . c18184_2lny 3 2 2 OR . 1 1 4 4 VAL HA H . . . 1 1 9 9 GLY HA3 H . . . . . 2.0 1.0 3.0 . . . . . A . 4 VAL HA . . A . 9 GLY HA3 . . . 4 . HA . . . . . 9 . HA# . . c18184_2lny 3 stop_ save_ save_CNS/XPLOR_distance_constraints_5 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_5 _Gen_dist_constraint_list.Entry_ID c18184_2lny _Gen_dist_constraint_list.ID 4 _Gen_dist_constraint_list.Constraint_type 'hydrogen bond' _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 5 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 . . . . c18184_2lny 4 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 4 4 VAL H H . . . 1 1 2 2 ALA O O . . . . . 2.5 2.0 3.0 . . . . . A . 4 VAL H . . A . 2 ALA O . . . 4 . HN . . . . . 2 . O . . c18184_2lny 4 2 1 . . 1 1 1 1 MET O O . . . 1 1 12 12 GLU N N . . . . . 3.0 2.0 4.0 . . . . . A . 1 MET O . . A . 12 GLU N . . . 1 . O . . . . . 12 . N . . c18184_2lny 4 3 1 . . 1 1 3 3 ALA O O . . . 1 1 10 10 LEU N N . . . . . 3.0 2.0 4.0 . . . . . A . 3 ALA O . . A . 10 LEU N . . . 3 . O . . . . . 10 . N . . c18184_2lny 4 4 1 . . 1 1 10 10 LEU O O . . . 1 1 3 3 ALA N N . . . . . 3.0 2.0 4.0 . . . . . A . 10 LEU O . . A . 3 ALA N . . . 10 . O . . . . . 3 . N . . c18184_2lny 4 5 1 . . 1 1 8 8 TYR O O . . . 1 1 5 5 ALA N N . . . . . 3.0 2.0 4.0 . . . . . A . 8 TYR O . . A . 5 ALA N . . . 8 . O . . . . . 5 . N . . c18184_2lny 4 stop_ save_ save_CNS/XPLOR_dihedral_6 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Sf_framecode CNS/XPLOR_dihedral_6 _Torsion_angle_constraint_list.Entry_ID c18184_2lny _Torsion_angle_constraint_list.ID 1 _Torsion_angle_constraint_list.Details 'Generated by Wattos' _Torsion_angle_constraint_list.Constraint_file_ID 1 _Torsion_angle_constraint_list.Block_ID 6 loop_ _Torsion_angle_constraint_software.Software_ID _Torsion_angle_constraint_software.Software_label _Torsion_angle_constraint_software.Method_ID _Torsion_angle_constraint_software.Method_label _Torsion_angle_constraint_software.Entry_ID _Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID . . . . c18184_2lny 1 stop_ loop_ _Torsion_angle_constraint.ID _Torsion_angle_constraint.Torsion_angle_name _Torsion_angle_constraint.Assembly_atom_ID_1 _Torsion_angle_constraint.Entity_assembly_ID_1 _Torsion_angle_constraint.Entity_ID_1 _Torsion_angle_constraint.Comp_index_ID_1 _Torsion_angle_constraint.Seq_ID_1 _Torsion_angle_constraint.Comp_ID_1 _Torsion_angle_constraint.Atom_ID_1 _Torsion_angle_constraint.Atom_type_1 _Torsion_angle_constraint.Resonance_ID_1 _Torsion_angle_constraint.Assembly_atom_ID_2 _Torsion_angle_constraint.Entity_assembly_ID_2 _Torsion_angle_constraint.Entity_ID_2 _Torsion_angle_constraint.Comp_index_ID_2 _Torsion_angle_constraint.Seq_ID_2 _Torsion_angle_constraint.Comp_ID_2 _Torsion_angle_constraint.Atom_ID_2 _Torsion_angle_constraint.Atom_type_2 _Torsion_angle_constraint.Resonance_ID_2 _Torsion_angle_constraint.Assembly_atom_ID_3 _Torsion_angle_constraint.Entity_assembly_ID_3 _Torsion_angle_constraint.Entity_ID_3 _Torsion_angle_constraint.Comp_index_ID_3 _Torsion_angle_constraint.Seq_ID_3 _Torsion_angle_constraint.Comp_ID_3 _Torsion_angle_constraint.Atom_ID_3 _Torsion_angle_constraint.Atom_type_3 _Torsion_angle_constraint.Resonance_ID_3 _Torsion_angle_constraint.Assembly_atom_ID_4 _Torsion_angle_constraint.Entity_assembly_ID_4 _Torsion_angle_constraint.Entity_ID_4 _Torsion_angle_constraint.Comp_index_ID_4 _Torsion_angle_constraint.Seq_ID_4 _Torsion_angle_constraint.Comp_ID_4 _Torsion_angle_constraint.Atom_ID_4 _Torsion_angle_constraint.Atom_type_4 _Torsion_angle_constraint.Resonance_ID_4 _Torsion_angle_constraint.Angle_lower_bound_val _Torsion_angle_constraint.Angle_upper_bound_val _Torsion_angle_constraint.Source_experiment_ID _Torsion_angle_constraint.PDB_record_ID_1 _Torsion_angle_constraint.PDB_model_num_1 _Torsion_angle_constraint.PDB_strand_ID_1 _Torsion_angle_constraint.PDB_ins_code_1 _Torsion_angle_constraint.PDB_residue_no_1 _Torsion_angle_constraint.PDB_residue_name_1 _Torsion_angle_constraint.PDB_atom_name_1 _Torsion_angle_constraint.PDB_record_ID_2 _Torsion_angle_constraint.PDB_model_num_2 _Torsion_angle_constraint.PDB_strand_ID_2 _Torsion_angle_constraint.PDB_ins_code_2 _Torsion_angle_constraint.PDB_residue_no_2 _Torsion_angle_constraint.PDB_residue_name_2 _Torsion_angle_constraint.PDB_atom_name_2 _Torsion_angle_constraint.PDB_record_ID_3 _Torsion_angle_constraint.PDB_model_num_3 _Torsion_angle_constraint.PDB_strand_ID_3 _Torsion_angle_constraint.PDB_ins_code_3 _Torsion_angle_constraint.PDB_residue_no_3 _Torsion_angle_constraint.PDB_residue_name_3 _Torsion_angle_constraint.PDB_atom_name_3 _Torsion_angle_constraint.PDB_record_ID_4 _Torsion_angle_constraint.PDB_model_num_4 _Torsion_angle_constraint.PDB_strand_ID_4 _Torsion_angle_constraint.PDB_ins_code_4 _Torsion_angle_constraint.PDB_residue_no_4 _Torsion_angle_constraint.PDB_residue_name_4 _Torsion_angle_constraint.PDB_atom_name_4 _Torsion_angle_constraint.Auth_entity_assembly_ID_1 _Torsion_angle_constraint.Auth_asym_ID_1 _Torsion_angle_constraint.Auth_chain_ID_1 _Torsion_angle_constraint.Auth_seq_ID_1 _Torsion_angle_constraint.Auth_comp_ID_1 _Torsion_angle_constraint.Auth_atom_ID_1 _Torsion_angle_constraint.Auth_alt_ID_1 _Torsion_angle_constraint.Auth_atom_name_1 _Torsion_angle_constraint.Auth_entity_assembly_ID_2 _Torsion_angle_constraint.Auth_asym_ID_2 _Torsion_angle_constraint.Auth_chain_ID_2 _Torsion_angle_constraint.Auth_seq_ID_2 _Torsion_angle_constraint.Auth_comp_ID_2 _Torsion_angle_constraint.Auth_atom_ID_2 _Torsion_angle_constraint.Auth_alt_ID_2 _Torsion_angle_constraint.Auth_atom_name_2 _Torsion_angle_constraint.Auth_entity_assembly_ID_3 _Torsion_angle_constraint.Auth_asym_ID_3 _Torsion_angle_constraint.Auth_chain_ID_3 _Torsion_angle_constraint.Auth_seq_ID_3 _Torsion_angle_constraint.Auth_comp_ID_3 _Torsion_angle_constraint.Auth_atom_ID_3 _Torsion_angle_constraint.Auth_alt_ID_3 _Torsion_angle_constraint.Auth_atom_name_3 _Torsion_angle_constraint.Auth_entity_assembly_ID_4 _Torsion_angle_constraint.Auth_asym_ID_4 _Torsion_angle_constraint.Auth_chain_ID_4 _Torsion_angle_constraint.Auth_seq_ID_4 _Torsion_angle_constraint.Auth_comp_ID_4 _Torsion_angle_constraint.Auth_atom_ID_4 _Torsion_angle_constraint.Auth_alt_ID_4 _Torsion_angle_constraint.Auth_atom_name_4 _Torsion_angle_constraint.Entry_ID _Torsion_angle_constraint.Torsion_angle_constraint_list_ID 1 . . 1 1 1 1 MET C C . . 1 1 2 2 ALA N N . . 1 1 2 2 ALA CA C . . 1 1 2 2 ALA C C . -143.95 -103.95 . . . A . 1 MET C . . A . 2 ALA N . . A . 2 ALA CA . . A . 2 ALA C . . . 1 . C . . . . . 2 . N . . . . . 2 . CA . . . . . 2 . C . . c18184_2lny 1 2 . . 1 1 2 2 ALA C C . . 1 1 3 3 ALA N N . . 1 1 3 3 ALA CA C . . 1 1 3 3 ALA C C . -156.22 -116.22 . . . A . 2 ALA C . . A . 3 ALA N . . A . 3 ALA CA . . A . 3 ALA C . . . 2 . C . . . . . 3 . N . . . . . 3 . CA . . . . . 3 . C . . c18184_2lny 1 3 . . 1 1 3 3 ALA C C . . 1 1 4 4 VAL N N . . 1 1 4 4 VAL CA C . . 1 1 4 4 VAL C C . -159.33 -119.33 . . . A . 3 ALA C . . A . 4 VAL N . . A . 4 VAL CA . . A . 4 VAL C . . . 3 . C . . . . . 4 . N . . . . . 4 . CA . . . . . 4 . C . . c18184_2lny 1 4 . . 1 1 4 4 VAL C C . . 1 1 5 5 ALA N N . . 1 1 5 5 ALA CA C . . 1 1 5 5 ALA C C . -156.69 -116.69 . . . A . 4 VAL C . . A . 5 ALA N . . A . 5 ALA CA . . A . 5 ALA C . . . 4 . C . . . . . 5 . N . . . . . 5 . CA . . . . . 5 . C . . c18184_2lny 1 5 . . 1 1 5 5 ALA C C . . 1 1 6 6 GLY N N . . 1 1 6 6 GLY CA C . . 1 1 6 6 GLY C C . 20.00 100.00 . . . A . 5 ALA C . . A . 6 GLY N . . A . 6 GLY CA . . A . 6 GLY C . . . 5 . C . . . . . 6 . N . . . . . 6 . CA . . . . . 6 . C . . c18184_2lny 1 6 . . 1 1 6 6 GLY C C . . 1 1 7 7 LEU N N . . 1 1 7 7 LEU CA C . . 1 1 7 7 LEU C C . -120.00 -40.00 . . . A . 6 GLY C . . A . 7 LEU N . . A . 7 LEU CA . . A . 7 LEU C . . . 6 . C . . . . . 7 . N . . . . . 7 . CA . . . . . 7 . C . . c18184_2lny 1 7 . . 1 1 7 7 LEU C C . . 1 1 8 8 TYR N N . . 1 1 8 8 TYR CA C . . 1 1 8 8 TYR C C . -157.91 -117.91 . . . A . 7 LEU C . . A . 8 TYR N . . A . 8 TYR CA . . A . 8 TYR C . . . 7 . C . . . . . 8 . N . . . . . 8 . CA . . . . . 8 . C . . c18184_2lny 1 8 . . 1 1 8 8 TYR C C . . 1 1 9 9 GLY N N . . 1 1 9 9 GLY CA C . . 1 1 9 9 GLY C C . -183.42 -143.42 . . . A . 8 TYR C . . A . 9 GLY N . . A . 9 GLY CA . . A . 9 GLY C . . . 8 . C . . . . . 9 . N . . . . . 9 . CA . . . . . 9 . C . . c18184_2lny 1 9 . . 1 1 9 9 GLY C C . . 1 1 10 10 LEU N N . . 1 1 10 10 LEU CA C . . 1 1 10 10 LEU C C . -167.75 -127.75 . . . A . 9 GLY C . . A . 10 LEU N . . A . 10 LEU CA . . A . 10 LEU C . . . 9 . C . . . . . 10 . N . . . . . 10 . CA . . . . . 10 . C . . c18184_2lny 1 10 . . 1 1 10 10 LEU C C . . 1 1 11 11 GLY N N . . 1 1 11 11 GLY CA C . . 1 1 11 11 GLY C C . -156.59 -116.59 . . . A . 10 LEU C . . A . 11 GLY N . . A . 11 GLY CA . . A . 11 GLY C . . . 10 . C . . . . . 11 . N . . . . . 11 . CA . . . . . 11 . C . . c18184_2lny 1 11 . . 1 1 11 11 GLY C C . . 1 1 12 12 GLU N N . . 1 1 12 12 GLU CA C . . 1 1 12 12 GLU C C . -180.00 -100.00 . . . A . 11 GLY C . . A . 12 GLU N . . A . 12 GLU CA . . A . 12 GLU C . . . 11 . C . . . . . 12 . N . . . . . 12 . CA . . . . . 12 . C . . c18184_2lny 1 12 . . 1 1 2 2 ALA N N . . 1 1 2 2 ALA CA C . . 1 1 2 2 ALA C C . . 1 1 3 3 ALA N N . 127.65 167.65 . . . A . 2 ALA N . . A . 2 ALA CA . . A . 2 ALA C . . A . 3 ALA N . . . 2 . N . . . . . 2 . CA . . . . . 2 . C . . . . . 3 . N . . c18184_2lny 1 13 . . 1 1 3 3 ALA N N . . 1 1 3 3 ALA CA C . . 1 1 3 3 ALA C C . . 1 1 4 4 VAL N N . 133.29 173.29 . . . A . 3 ALA N . . A . 3 ALA CA . . A . 3 ALA C . . A . 4 VAL N . . . 3 . N . . . . . 3 . CA . . . . . 3 . C . . . . . 4 . N . . c18184_2lny 1 14 . . 1 1 4 4 VAL N N . . 1 1 4 4 VAL CA C . . 1 1 4 4 VAL C C . . 1 1 5 5 ALA N N . 133.07 173.07 . . . A . 4 VAL N . . A . 4 VAL CA . . A . 4 VAL C . . A . 5 ALA N . . . 4 . N . . . . . 4 . CA . . . . . 4 . C . . . . . 5 . N . . c18184_2lny 1 15 . . 1 1 5 5 ALA N N . . 1 1 5 5 ALA CA C . . 1 1 5 5 ALA C C . . 1 1 6 6 GLY N N . 138.42 178.42 . . . A . 5 ALA N . . A . 5 ALA CA . . A . 5 ALA C . . A . 6 GLY N . . . 5 . N . . . . . 5 . CA . . . . . 5 . C . . . . . 6 . N . . c18184_2lny 1 16 . . 1 1 6 6 GLY N N . . 1 1 6 6 GLY CA C . . 1 1 6 6 GLY C C . . 1 1 7 7 LEU N N . -160.00 -80.00 . . . A . 6 GLY N . . A . 6 GLY CA . . A . 6 GLY C . . A . 7 LEU N . . . 6 . N . . . . . 6 . CA . . . . . 6 . C . . . . . 7 . N . . c18184_2lny 1 17 . . 1 1 7 7 LEU N N . . 1 1 7 7 LEU CA C . . 1 1 7 7 LEU C C . . 1 1 8 8 TYR N N . -40.00 40.00 . . . A . 7 LEU N . . A . 7 LEU CA . . A . 7 LEU C . . A . 8 TYR N . . . 7 . N . . . . . 7 . CA . . . . . 7 . C . . . . . 8 . N . . c18184_2lny 1 18 . . 1 1 9 9 GLY N N . . 1 1 9 9 GLY CA C . . 1 1 9 9 GLY C C . . 1 1 10 10 LEU N N . 145.33 185.33 . . . A . 9 GLY N . . A . 9 GLY CA . . A . 9 GLY C . . A . 10 LEU N . . . 9 . N . . . . . 9 . CA . . . . . 9 . C . . . . . 10 . N . . c18184_2lny 1 19 . . 1 1 10 10 LEU N N . . 1 1 10 10 LEU CA C . . 1 1 10 10 LEU C C . . 1 1 11 11 GLY N N . 140.22 180.22 . . . A . 10 LEU N . . A . 10 LEU CA . . A . 10 LEU C . . A . 11 GLY N . . . 10 . N . . . . . 10 . CA . . . . . 10 . C . . . . . 11 . N . . c18184_2lny 1 20 . . 1 1 11 11 GLY N N . . 1 1 11 11 GLY CA C . . 1 1 11 11 GLY C C . . 1 1 12 12 GLU N N . 95.29 135.29 . . . A . 11 GLY N . . A . 11 GLY CA . . A . 11 GLY C . . A . 12 GLU N . . . 11 . N . . . . . 11 . CA . . . . . 11 . C . . . . . 12 . N . . c18184_2lny 1 21 . . 1 1 11 11 GLY N N . . 1 1 11 11 GLY CA C . . 1 1 11 11 GLY C C . . 1 1 12 12 GLU N N . 95.00 175.00 . . . A . 11 GLY N . . A . 11 GLY CA . . A . 11 GLY C . . A . 12 GLU N . . . 11 . N . . . . . 11 . CA . . . . . 11 . C . . . . . 12 . N . . c18184_2lny 1 stop_ loop_ _TA_constraint_comment_org.ID _TA_constraint_comment_org.Comment_text _TA_constraint_comment_org.Comment_begin_line _TA_constraint_comment_org.Comment_begin_column _TA_constraint_comment_org.Comment_end_line _TA_constraint_comment_org.Comment_end_column _TA_constraint_comment_org.Entry_ID _TA_constraint_comment_org.Torsion_angle_constraint_list_ID 1 ; ! { Dihedral Angle Restraints } !phi C(i-1)-N(i)-CA(i)-C(i) A2 ; 1 1 4 6 c18184_2lny 1 2 A3 11 1 11 6 c18184_2lny 1 3 V4 18 1 18 6 c18184_2lny 1 4 A5 25 1 25 6 c18184_2lny 1 5 G6 32 1 32 6 c18184_2lny 1 6 L7 39 1 39 6 c18184_2lny 1 7 Y8 46 1 46 6 c18184_2lny 1 8 G9 53 1 53 6 c18184_2lny 1 9 L10 60 1 60 7 c18184_2lny 1 10 G11 67 1 67 7 c18184_2lny 1 11 E12 74 1 74 7 c18184_2lny 1 12 ; !psi N(i)-CA(i)-C(i)-N(i+1) A2 ; 83 1 85 6 c18184_2lny 1 13 A3 92 1 92 6 c18184_2lny 1 14 V4 99 1 99 6 c18184_2lny 1 15 A5 106 1 106 6 c18184_2lny 1 16 G6 113 1 113 6 c18184_2lny 1 17 L7 120 1 120 6 c18184_2lny 1 18 G9 127 1 127 6 c18184_2lny 1 19 L10 134 1 134 7 c18184_2lny 1 20 G11 141 1 141 7 c18184_2lny 1 21 E12 148 1 148 7 c18184_2lny 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 c18184_2lny _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 06-JAN-12 2LNY *TITLE SHB PEPTIDE STRUCTURE BOUND TO NEGATIVELY CHARGED LIPID-BILAYER AFTER *TITLE 2 MOLECULAR DYNAMICS REFINEMENT *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: SHB PEPTIDE; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; *SOURCE 3 ORGANISM_TAXID: 32630; *SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; *SOURCE 6 EXPRESSION_SYSTEM_VECTOR: PMAL *KEYWDS DE NOVO-PEPTIDE, N-TYPE INACTIVATION, POTASSIUM CHANNEL, DE NOVO *KEYWDS 2 PROTEIN *EXPDTA SOLID-STATE NMR *NUMMDL 1 *AUTHOR M.WEINGARTH *REVDAT 1 08-AUG-12 2LNY 0' save_