data_17400 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17400 _Entry.Title ; B. ste. A26I TRAP methyls ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2011-01-07 _Entry.Accession_date 2011-01-07 _Entry.Last_release_date 2012-02-13 _Entry.Original_release_date 2012-02-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details '1H,13C-HSQC NMR spectra at 25C, with stereo-assigned chemical shifts for methyl groups on Ile, Leu, and Val side chains' _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 Ian Kleckner . R. . 17400 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17400 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 17400 '1H chemical shifts' 87 17400 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 . . 2012-02-13 2011-01-07 original author . 17400 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17413 'Complex with L-tryptophan' 17400 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17400 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22115774 _Citation.Full_citation . _Citation.Title 'Mechanisms of allosteric gene regulation by NMR quantification of microsecond-millisecond protein dynamics' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 415 _Citation.Journal_issue 2 _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 372 _Citation.Page_last 381 _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 Ian Kleckner . R. . 17400 1 2 Paul Gollnick . . . 17400 1 3 Mark Foster . P. . 17400 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17400 _Assembly.ID 1 _Assembly.Name TRAP11 _Assembly.BMRB_code . _Assembly.Number_of_components 11 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 91128 _Assembly.Enzyme_commission_number . _Assembly.Details 'TRAP primarily exists as a homo-11mer in solution' _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 'TRAP, chain 1' 1 $TRAP A . yes native yes no . . . 17400 1 2 'TRAP, chain 2' 1 $TRAP B . yes native yes no . . . 17400 1 3 'TRAP, chain 3' 1 $TRAP C . yes native yes no . . . 17400 1 4 'TRAP, chain 4' 1 $TRAP D . yes native yes no . . . 17400 1 5 'TRAP, chain 5' 1 $TRAP E . yes native yes no . . . 17400 1 6 'TRAP, chain 6' 1 $TRAP F . yes native yes no . . . 17400 1 7 'TRAP, chain 7' 1 $TRAP G . yes native yes no . . . 17400 1 8 'TRAP, chain 8' 1 $TRAP H . yes native yes no . . . 17400 1 9 'TRAP, chain 9' 1 $TRAP I . yes native yes no . . . 17400 1 10 'TRAP, chain 10' 1 $TRAP J . yes native yes no . . . 17400 1 11 'TRAP, chain 11' 1 $TRAP K . yes native yes no . . . 17400 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1qaw . . X-ray . 'Liganded form of the WT protein in crystalline state (n.b., protein reported here is mutant A26I)' . 17400 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TRAP _Entity.Sf_category entity _Entity.Sf_framecode TRAP _Entity.Entry_ID 17400 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TRAP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MYTNSDFVVIKALEDGVNVI GLTRGIDTRFHHSEKLDKGE VLIAQFTEHTSAIKVRGKAY IQTRHGVIESEGKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Exists as ring-shaped homo-11mer in solution' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _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 1 no BMRB 17413 . TRAP . . . . . 100.00 74 100.00 100.00 1.45e-44 . . . . 17400 1 2 no PDB 1C9S . "Crystal Structure Of A Complex Of Trp Rna-Binding Attenuation Protein With A 53-Base Single Stranded Rna Containing Eleven Gag " . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17400 1 3 no PDB 1GTF . "The Structure Of The Trp Rna-Binding Attenuation Protein (Trap) Bound To A 53-Nucleotide Rna Molecule Containing Gaguu Repeats" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17400 1 4 no PDB 1GTN . "Structure Of The Trp Rna-binding Attenuation Protein (trap) Bound To An Rna Molecule Containing 11 Gagcc Repeats" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17400 1 5 no PDB 1QAW . "Regulatory Features Of The Trp Operon And The Crystal Structure Of The Trp Rna-Binding Attenuation Protein From Bacillus Stearo" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17400 1 6 no PDB 1UTD . "The Structure Of The Trp Rna-binding Attenuation Protein (trap) Bound To A 63-nucleotide Rna Molecule Containing Gaguuu Repeats" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17400 1 7 no PDB 1UTF . "The Structure Of The Trp Rna-Binding Attenuation Protein (Trap) Bound To A Rna Molecule Containing Uagau Repeats (Part I)" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17400 1 8 no PDB 1UTV . "The Structure Of The Trp Rna-Binding Attenuation Protein (Trap) Bound To A Rna Molecule Containing Uagau Repeats (Part Ii)" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17400 1 9 no PDB 2EXS . "Trap3 (Engineered Trap)" . . . . . 98.65 77 97.26 97.26 4.08e-42 . . . . 17400 1 10 no PDB 2EXT . "Trap4 (Engineered Trap)" . . . . . 98.65 77 98.63 98.63 3.98e-43 . . . . 17400 1 11 no PDB 2ZCZ . "Crytal Structures And Thermostability Of Mutant Trap3 A7 (Engineered Trap)" . . . . . 100.00 81 98.65 98.65 1.89e-44 . . . . 17400 1 12 no PDB 2ZD0 . "Crytal Structures And Thermostability Of Mutant Trap3 A5 (Engineered Trap)" . . . . . 100.00 79 98.65 98.65 3.02e-44 . . . . 17400 1 13 no PDB 2ZP8 . "The Nature Of The Trap:anti-trap Complex" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17400 1 14 no PDB 2ZP9 . "The Nature Of The Trap:anti-trap Complex" . . . . . 100.00 81 98.65 98.65 1.89e-44 . . . . 17400 1 15 no PDB 3AQD . "Unliganded Trap" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17400 1 16 no PDB 3ZZS . "Engineered 12-Subunit Bacillus Stearothermophilus Trp Rna-Binding Attenuation Protein (Trap)" . . . . . 87.84 65 98.46 98.46 2.04e-36 . . . . 17400 1 17 no DBJ BAD76498 . "transcription attenuation protein (tryptophan RNA-binding attenuator protein) (trp RNA-binding attenuation protein) [Geobacillu" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17400 1 18 no DBJ GAD12442 . "mutant Trap3 A7 [Geobacillus kaustophilus GBlys]" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17400 1 19 no DBJ GAJ58441 . "transcription attenuation protein MtrB [Geobacillus thermoleovorans B23]" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17400 1 20 no GB AAD33793 . "trp RNA-binding attenuation protein [Geobacillus stearothermophilus]" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17400 1 21 no GB ABO67499 . "Trp RNA-binding attenuation protein [Geobacillus thermodenitrificans NG80-2]" . . . . . 100.00 75 97.30 97.30 2.26e-43 . . . . 17400 1 22 no GB ACX77149 . "tryptophan RNA-binding attenuator protein [Geobacillus sp. Y412MC61]" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17400 1 23 no GB ADI26315 . "tryptophan RNA-binding attenuator protein [Geobacillus sp. C56-T3]" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17400 1 24 no GB ADU94597 . "tryptophan RNA-binding attenuator protein [Geobacillus sp. Y412MC52]" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17400 1 25 no REF WP_008879621 . "MULTISPECIES: tryptophan RNA-binding attenuator protein [Bacillaceae]" . . . . . 100.00 74 97.30 97.30 2.43e-43 . . . . 17400 1 26 no REF WP_011231698 . "MULTISPECIES: transcription attenuation protein MtrB [Geobacillus]" . . . . . 100.00 74 97.30 98.65 1.29e-43 . . . . 17400 1 27 no REF WP_033013997 . "MULTISPECIES: transcription attenuation protein MtrB [Geobacillus]" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17400 1 28 no SP Q9X6J6 . "RecName: Full=Transcription attenuation protein MtrB; AltName: Full=Trp RNA-binding attenuation protein; Short=TRAP; AltName: F" . . . . . 100.00 74 98.65 98.65 7.02e-44 . . . . 17400 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Binds tryptophan ligand and only then is activated to bind trp-RNA' 17400 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 . 17400 1 2 . TYR . 17400 1 3 . THR . 17400 1 4 . ASN . 17400 1 5 . SER . 17400 1 6 . ASP . 17400 1 7 . PHE . 17400 1 8 . VAL . 17400 1 9 . VAL . 17400 1 10 . ILE . 17400 1 11 . LYS . 17400 1 12 . ALA . 17400 1 13 . LEU . 17400 1 14 . GLU . 17400 1 15 . ASP . 17400 1 16 . GLY . 17400 1 17 . VAL . 17400 1 18 . ASN . 17400 1 19 . VAL . 17400 1 20 . ILE . 17400 1 21 . GLY . 17400 1 22 . LEU . 17400 1 23 . THR . 17400 1 24 . ARG . 17400 1 25 . GLY . 17400 1 26 . ILE . 17400 1 27 . ASP . 17400 1 28 . THR . 17400 1 29 . ARG . 17400 1 30 . PHE . 17400 1 31 . HIS . 17400 1 32 . HIS . 17400 1 33 . SER . 17400 1 34 . GLU . 17400 1 35 . LYS . 17400 1 36 . LEU . 17400 1 37 . ASP . 17400 1 38 . LYS . 17400 1 39 . GLY . 17400 1 40 . GLU . 17400 1 41 . VAL . 17400 1 42 . LEU . 17400 1 43 . ILE . 17400 1 44 . ALA . 17400 1 45 . GLN . 17400 1 46 . PHE . 17400 1 47 . THR . 17400 1 48 . GLU . 17400 1 49 . HIS . 17400 1 50 . THR . 17400 1 51 . SER . 17400 1 52 . ALA . 17400 1 53 . ILE . 17400 1 54 . LYS . 17400 1 55 . VAL . 17400 1 56 . ARG . 17400 1 57 . GLY . 17400 1 58 . LYS . 17400 1 59 . ALA . 17400 1 60 . TYR . 17400 1 61 . ILE . 17400 1 62 . GLN . 17400 1 63 . THR . 17400 1 64 . ARG . 17400 1 65 . HIS . 17400 1 66 . GLY . 17400 1 67 . VAL . 17400 1 68 . ILE . 17400 1 69 . GLU . 17400 1 70 . SER . 17400 1 71 . GLU . 17400 1 72 . GLY . 17400 1 73 . LYS . 17400 1 74 . LYS . 17400 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 17400 1 . TYR 2 2 17400 1 . THR 3 3 17400 1 . ASN 4 4 17400 1 . SER 5 5 17400 1 . ASP 6 6 17400 1 . PHE 7 7 17400 1 . VAL 8 8 17400 1 . VAL 9 9 17400 1 . ILE 10 10 17400 1 . LYS 11 11 17400 1 . ALA 12 12 17400 1 . LEU 13 13 17400 1 . GLU 14 14 17400 1 . ASP 15 15 17400 1 . GLY 16 16 17400 1 . VAL 17 17 17400 1 . ASN 18 18 17400 1 . VAL 19 19 17400 1 . ILE 20 20 17400 1 . GLY 21 21 17400 1 . LEU 22 22 17400 1 . THR 23 23 17400 1 . ARG 24 24 17400 1 . GLY 25 25 17400 1 . ILE 26 26 17400 1 . ASP 27 27 17400 1 . THR 28 28 17400 1 . ARG 29 29 17400 1 . PHE 30 30 17400 1 . HIS 31 31 17400 1 . HIS 32 32 17400 1 . SER 33 33 17400 1 . GLU 34 34 17400 1 . LYS 35 35 17400 1 . LEU 36 36 17400 1 . ASP 37 37 17400 1 . LYS 38 38 17400 1 . GLY 39 39 17400 1 . GLU 40 40 17400 1 . VAL 41 41 17400 1 . LEU 42 42 17400 1 . ILE 43 43 17400 1 . ALA 44 44 17400 1 . GLN 45 45 17400 1 . PHE 46 46 17400 1 . THR 47 47 17400 1 . GLU 48 48 17400 1 . HIS 49 49 17400 1 . THR 50 50 17400 1 . SER 51 51 17400 1 . ALA 52 52 17400 1 . ILE 53 53 17400 1 . LYS 54 54 17400 1 . VAL 55 55 17400 1 . ARG 56 56 17400 1 . GLY 57 57 17400 1 . LYS 58 58 17400 1 . ALA 59 59 17400 1 . TYR 60 60 17400 1 . ILE 61 61 17400 1 . GLN 62 62 17400 1 . THR 63 63 17400 1 . ARG 64 64 17400 1 . HIS 65 65 17400 1 . GLY 66 66 17400 1 . VAL 67 67 17400 1 . ILE 68 68 17400 1 . GLU 69 69 17400 1 . SER 70 70 17400 1 . GLU 71 71 17400 1 . GLY 72 72 17400 1 . LYS 73 73 17400 1 . LYS 74 74 17400 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 17400 _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 $TRAP . 1422 organism . 'Bacillus stearothermophilus' 'Bacillus stearothermophilus' . . Eubacteria . Bacillus stearothermophilus . . . . . . . . . . . . . . . . . . . . . 17400 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 17400 _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 $TRAP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET32 . . . 'Not sure if vector is accurate' . . 17400 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_A26I-TRAP-ILV _Sample.Sf_category sample _Sample.Sf_framecode A26I-TRAP-ILV _Sample.Entry_ID 17400 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 TRAP '[U-2H; U-15N; ILV-(13CH3)]' . . 1 $TRAP . . 1-1.5 . . mM . . . . 17400 1 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17400 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17400 1 4 'sodium azide' 'natural abundance' . . . . . . .02 . . % . . . . 17400 1 stop_ save_ ####################### # Sample conditions # ####################### save_25C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 25C _Sample_condition_list.Entry_ID 17400 _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 pH 8.0 . pH 17400 1 pressure 1 . atm 17400 1 temperature 273 . K 17400 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17400 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17400 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17400 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 17400 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17400 _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 . 800 . . . 17400 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 17400 _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-13C HSQC aliphatic' no . . . . . . . . . . 1 $A26I-TRAP-ILV isotropic . . 1 $25C . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17400 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 17400 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 17400 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 17400 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 17400 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $25C _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-13C HSQC aliphatic' . . . 17400 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 8 8 VAL HG11 H 1 0.4911 0.011 . 1 . . . . 8 VAL HG11 . 17400 1 2 . 1 1 8 8 VAL HG12 H 1 0.4911 0.011 . 1 . . . . 8 VAL HG11 . 17400 1 3 . 1 1 8 8 VAL HG13 H 1 0.4911 0.011 . 1 . . . . 8 VAL HG11 . 17400 1 4 . 1 1 8 8 VAL HG21 H 1 0.5207 0.011 . 1 . . . . 8 VAL HG21 . 17400 1 5 . 1 1 8 8 VAL HG22 H 1 0.5207 0.011 . 1 . . . . 8 VAL HG21 . 17400 1 6 . 1 1 8 8 VAL HG23 H 1 0.5207 0.011 . 1 . . . . 8 VAL HG21 . 17400 1 7 . 1 1 8 8 VAL CG1 C 13 21.2594 0.0885 . 1 . . . . 8 VAL CG1 . 17400 1 8 . 1 1 8 8 VAL CG2 C 13 19.5333 0.0885 . 1 . . . . 8 VAL CG2 . 17400 1 9 . 1 1 9 9 VAL HG11 H 1 0.8633 0.011 . 1 . . . . 9 VAL HG11 . 17400 1 10 . 1 1 9 9 VAL HG12 H 1 0.8633 0.011 . 1 . . . . 9 VAL HG11 . 17400 1 11 . 1 1 9 9 VAL HG13 H 1 0.8633 0.011 . 1 . . . . 9 VAL HG11 . 17400 1 12 . 1 1 9 9 VAL HG21 H 1 1.1290 0.011 . 1 . . . . 9 VAL HG21 . 17400 1 13 . 1 1 9 9 VAL HG22 H 1 1.1290 0.011 . 1 . . . . 9 VAL HG21 . 17400 1 14 . 1 1 9 9 VAL HG23 H 1 1.1290 0.011 . 1 . . . . 9 VAL HG21 . 17400 1 15 . 1 1 9 9 VAL CG1 C 13 21.4386 0.0885 . 1 . . . . 9 VAL CG1 . 17400 1 16 . 1 1 9 9 VAL CG2 C 13 21.5095 0.0885 . 1 . . . . 9 VAL CG2 . 17400 1 17 . 1 1 10 10 ILE HD11 H 1 0.6443 0.011 . 1 . . . . 10 ILE HD11 . 17400 1 18 . 1 1 10 10 ILE HD12 H 1 0.6443 0.011 . 1 . . . . 10 ILE HD11 . 17400 1 19 . 1 1 10 10 ILE HD13 H 1 0.6443 0.011 . 1 . . . . 10 ILE HD11 . 17400 1 20 . 1 1 10 10 ILE CD1 C 13 15.3332 0.0885 . 1 . . . . 10 ILE CD1 . 17400 1 21 . 1 1 13 13 LEU HD11 H 1 0.8900 0.011 . 1 . . . . 13 LEU HD11 . 17400 1 22 . 1 1 13 13 LEU HD12 H 1 0.8900 0.011 . 1 . . . . 13 LEU HD11 . 17400 1 23 . 1 1 13 13 LEU HD13 H 1 0.8900 0.011 . 1 . . . . 13 LEU HD11 . 17400 1 24 . 1 1 13 13 LEU HD21 H 1 0.8034 0.011 . 1 . . . . 13 LEU HD21 . 17400 1 25 . 1 1 13 13 LEU HD22 H 1 0.8034 0.011 . 1 . . . . 13 LEU HD21 . 17400 1 26 . 1 1 13 13 LEU HD23 H 1 0.8034 0.011 . 1 . . . . 13 LEU HD21 . 17400 1 27 . 1 1 13 13 LEU CD1 C 13 25.5090 0.0885 . 1 . . . . 13 LEU CD1 . 17400 1 28 . 1 1 13 13 LEU CD2 C 13 21.3907 0.0885 . 1 . . . . 13 LEU CD2 . 17400 1 29 . 1 1 17 17 VAL HG11 H 1 0.6430 0.011 . 1 . . . . 17 VAL HG11 . 17400 1 30 . 1 1 17 17 VAL HG12 H 1 0.6430 0.011 . 1 . . . . 17 VAL HG11 . 17400 1 31 . 1 1 17 17 VAL HG13 H 1 0.6430 0.011 . 1 . . . . 17 VAL HG11 . 17400 1 32 . 1 1 17 17 VAL HG21 H 1 1.1035 0.011 . 1 . . . . 17 VAL HG21 . 17400 1 33 . 1 1 17 17 VAL HG22 H 1 1.1035 0.011 . 1 . . . . 17 VAL HG21 . 17400 1 34 . 1 1 17 17 VAL HG23 H 1 1.1035 0.011 . 1 . . . . 17 VAL HG21 . 17400 1 35 . 1 1 17 17 VAL CG1 C 13 20.5872 0.0885 . 1 . . . . 17 VAL CG1 . 17400 1 36 . 1 1 17 17 VAL CG2 C 13 24.4686 0.0885 . 1 . . . . 17 VAL CG2 . 17400 1 37 . 1 1 19 19 VAL HG11 H 1 0.6063 0.011 . 1 . . . . 19 VAL HG11 . 17400 1 38 . 1 1 19 19 VAL HG12 H 1 0.6063 0.011 . 1 . . . . 19 VAL HG11 . 17400 1 39 . 1 1 19 19 VAL HG13 H 1 0.6063 0.011 . 1 . . . . 19 VAL HG11 . 17400 1 40 . 1 1 19 19 VAL HG21 H 1 0.7901 0.011 . 1 . . . . 19 VAL HG21 . 17400 1 41 . 1 1 19 19 VAL HG22 H 1 0.7901 0.011 . 1 . . . . 19 VAL HG21 . 17400 1 42 . 1 1 19 19 VAL HG23 H 1 0.7901 0.011 . 1 . . . . 19 VAL HG21 . 17400 1 43 . 1 1 19 19 VAL CG1 C 13 21.2191 0.0885 . 1 . . . . 19 VAL CG1 . 17400 1 44 . 1 1 19 19 VAL CG2 C 13 21.0621 0.0885 . 1 . . . . 19 VAL CG2 . 17400 1 45 . 1 1 20 20 ILE HD11 H 1 0.7269 0.011 . 1 . . . . 20 ILE HD11 . 17400 1 46 . 1 1 20 20 ILE HD12 H 1 0.7269 0.011 . 1 . . . . 20 ILE HD11 . 17400 1 47 . 1 1 20 20 ILE HD13 H 1 0.7269 0.011 . 1 . . . . 20 ILE HD11 . 17400 1 48 . 1 1 20 20 ILE CD1 C 13 14.1342 0.0885 . 1 . . . . 20 ILE CD1 . 17400 1 49 . 1 1 22 22 LEU HD11 H 1 0.6657 0.011 . 1 . . . . 22 LEU HD11 . 17400 1 50 . 1 1 22 22 LEU HD12 H 1 0.6657 0.011 . 1 . . . . 22 LEU HD11 . 17400 1 51 . 1 1 22 22 LEU HD13 H 1 0.6657 0.011 . 1 . . . . 22 LEU HD11 . 17400 1 52 . 1 1 22 22 LEU HD21 H 1 0.6983 0.011 . 1 . . . . 22 LEU HD21 . 17400 1 53 . 1 1 22 22 LEU HD22 H 1 0.6983 0.011 . 1 . . . . 22 LEU HD21 . 17400 1 54 . 1 1 22 22 LEU HD23 H 1 0.6983 0.011 . 1 . . . . 22 LEU HD21 . 17400 1 55 . 1 1 22 22 LEU CD1 C 13 25.1283 0.0885 . 1 . . . . 22 LEU CD1 . 17400 1 56 . 1 1 22 22 LEU CD2 C 13 24.2820 0.0885 . 1 . . . . 22 LEU CD2 . 17400 1 57 . 1 1 26 26 ILE HD11 H 1 0.7479 0.011 . 1 . . . . 26 ILE HD11 . 17400 1 58 . 1 1 26 26 ILE HD12 H 1 0.7479 0.011 . 1 . . . . 26 ILE HD11 . 17400 1 59 . 1 1 26 26 ILE HD13 H 1 0.7479 0.011 . 1 . . . . 26 ILE HD11 . 17400 1 60 . 1 1 26 26 ILE CD1 C 13 12.9864 0.0885 . 1 . . . . 26 ILE CD1 . 17400 1 61 . 1 1 36 36 LEU HD11 H 1 0.7950 0.011 . 1 . . . . 36 LEU HD11 . 17400 1 62 . 1 1 36 36 LEU HD12 H 1 0.7950 0.011 . 1 . . . . 36 LEU HD11 . 17400 1 63 . 1 1 36 36 LEU HD13 H 1 0.7950 0.011 . 1 . . . . 36 LEU HD11 . 17400 1 64 . 1 1 36 36 LEU HD21 H 1 0.8298 0.011 . 1 . . . . 36 LEU HD21 . 17400 1 65 . 1 1 36 36 LEU HD22 H 1 0.8298 0.011 . 1 . . . . 36 LEU HD21 . 17400 1 66 . 1 1 36 36 LEU HD23 H 1 0.8298 0.011 . 1 . . . . 36 LEU HD21 . 17400 1 67 . 1 1 36 36 LEU CD1 C 13 25.8789 0.0885 . 1 . . . . 36 LEU CD1 . 17400 1 68 . 1 1 36 36 LEU CD2 C 13 24.2293 0.0885 . 1 . . . . 36 LEU CD2 . 17400 1 69 . 1 1 41 41 VAL HG11 H 1 0.7414 0.011 . 1 . . . . 41 VAL HG11 . 17400 1 70 . 1 1 41 41 VAL HG12 H 1 0.7414 0.011 . 1 . . . . 41 VAL HG11 . 17400 1 71 . 1 1 41 41 VAL HG13 H 1 0.7414 0.011 . 1 . . . . 41 VAL HG11 . 17400 1 72 . 1 1 41 41 VAL HG21 H 1 0.7971 0.011 . 1 . . . . 41 VAL HG21 . 17400 1 73 . 1 1 41 41 VAL HG22 H 1 0.7971 0.011 . 1 . . . . 41 VAL HG21 . 17400 1 74 . 1 1 41 41 VAL HG23 H 1 0.7971 0.011 . 1 . . . . 41 VAL HG21 . 17400 1 75 . 1 1 41 41 VAL CG1 C 13 21.3238 0.0885 . 1 . . . . 41 VAL CG1 . 17400 1 76 . 1 1 41 41 VAL CG2 C 13 21.9840 0.0885 . 1 . . . . 41 VAL CG2 . 17400 1 77 . 1 1 42 42 LEU HD11 H 1 0.7878 0.011 . 1 . . . . 42 LEU HD11 . 17400 1 78 . 1 1 42 42 LEU HD12 H 1 0.7878 0.011 . 1 . . . . 42 LEU HD11 . 17400 1 79 . 1 1 42 42 LEU HD13 H 1 0.7878 0.011 . 1 . . . . 42 LEU HD11 . 17400 1 80 . 1 1 42 42 LEU HD21 H 1 0.7763 0.011 . 1 . . . . 42 LEU HD21 . 17400 1 81 . 1 1 42 42 LEU HD22 H 1 0.7763 0.011 . 1 . . . . 42 LEU HD21 . 17400 1 82 . 1 1 42 42 LEU HD23 H 1 0.7763 0.011 . 1 . . . . 42 LEU HD21 . 17400 1 83 . 1 1 42 42 LEU CD1 C 13 23.9897 0.0885 . 1 . . . . 42 LEU CD1 . 17400 1 84 . 1 1 42 42 LEU CD2 C 13 26.3042 0.0885 . 1 . . . . 42 LEU CD2 . 17400 1 85 . 1 1 43 43 ILE HD11 H 1 0.6604 0.011 . 1 . . . . 43 ILE HD11 . 17400 1 86 . 1 1 43 43 ILE HD12 H 1 0.6604 0.011 . 1 . . . . 43 ILE HD11 . 17400 1 87 . 1 1 43 43 ILE HD13 H 1 0.6604 0.011 . 1 . . . . 43 ILE HD11 . 17400 1 88 . 1 1 43 43 ILE CD1 C 13 14.6563 0.0885 . 1 . . . . 43 ILE CD1 . 17400 1 89 . 1 1 53 53 ILE HD11 H 1 0.2637 0.011 . 1 . . . . 53 ILE HD11 . 17400 1 90 . 1 1 53 53 ILE HD12 H 1 0.2637 0.011 . 1 . . . . 53 ILE HD11 . 17400 1 91 . 1 1 53 53 ILE HD13 H 1 0.2637 0.011 . 1 . . . . 53 ILE HD11 . 17400 1 92 . 1 1 53 53 ILE CD1 C 13 12.8007 0.0885 . 1 . . . . 53 ILE CD1 . 17400 1 93 . 1 1 55 55 VAL HG11 H 1 0.7291 0.011 . 1 . . . . 55 VAL HG11 . 17400 1 94 . 1 1 55 55 VAL HG12 H 1 0.7291 0.011 . 1 . . . . 55 VAL HG11 . 17400 1 95 . 1 1 55 55 VAL HG13 H 1 0.7291 0.011 . 1 . . . . 55 VAL HG11 . 17400 1 96 . 1 1 55 55 VAL HG21 H 1 0.7222 0.011 . 1 . . . . 55 VAL HG21 . 17400 1 97 . 1 1 55 55 VAL HG22 H 1 0.7222 0.011 . 1 . . . . 55 VAL HG21 . 17400 1 98 . 1 1 55 55 VAL HG23 H 1 0.7222 0.011 . 1 . . . . 55 VAL HG21 . 17400 1 99 . 1 1 55 55 VAL CG1 C 13 21.8617 0.0885 . 1 . . . . 55 VAL CG1 . 17400 1 100 . 1 1 55 55 VAL CG2 C 13 21.1701 0.0885 . 1 . . . . 55 VAL CG2 . 17400 1 101 . 1 1 61 61 ILE HD11 H 1 0.7280 0.011 . 1 . . . . 61 ILE HD11 . 17400 1 102 . 1 1 61 61 ILE HD12 H 1 0.7280 0.011 . 1 . . . . 61 ILE HD11 . 17400 1 103 . 1 1 61 61 ILE HD13 H 1 0.7280 0.011 . 1 . . . . 61 ILE HD11 . 17400 1 104 . 1 1 61 61 ILE CD1 C 13 14.6259 0.0885 . 1 . . . . 61 ILE CD1 . 17400 1 105 . 1 1 67 67 VAL HG11 H 1 0.6759 0.011 . 1 . . . . 67 VAL HG11 . 17400 1 106 . 1 1 67 67 VAL HG12 H 1 0.6759 0.011 . 1 . . . . 67 VAL HG11 . 17400 1 107 . 1 1 67 67 VAL HG13 H 1 0.6759 0.011 . 1 . . . . 67 VAL HG11 . 17400 1 108 . 1 1 67 67 VAL HG21 H 1 0.9434 0.011 . 1 . . . . 67 VAL HG21 . 17400 1 109 . 1 1 67 67 VAL HG22 H 1 0.9434 0.011 . 1 . . . . 67 VAL HG21 . 17400 1 110 . 1 1 67 67 VAL HG23 H 1 0.9434 0.011 . 1 . . . . 67 VAL HG21 . 17400 1 111 . 1 1 67 67 VAL CG1 C 13 21.1784 0.0885 . 1 . . . . 67 VAL CG1 . 17400 1 112 . 1 1 67 67 VAL CG2 C 13 20.5988 0.0885 . 1 . . . . 67 VAL CG2 . 17400 1 113 . 1 1 68 68 ILE HD11 H 1 0.8368 0.011 . 1 . . . . 68 ILE HD11 . 17400 1 114 . 1 1 68 68 ILE HD12 H 1 0.8368 0.011 . 1 . . . . 68 ILE HD11 . 17400 1 115 . 1 1 68 68 ILE HD13 H 1 0.8368 0.011 . 1 . . . . 68 ILE HD11 . 17400 1 116 . 1 1 68 68 ILE CD1 C 13 15.4028 0.0885 . 1 . . . . 68 ILE CD1 . 17400 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_25C-TRAP-Methyls-Apo_and_Holo _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 25C-TRAP-Methyls-Apo_and_Holo _Spectral_peak_list.Entry_ID 17400 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $A26I-TRAP-ILV _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $25C _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aliphatic' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'See manuscript materials and methods' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; save_TRAP-SteHoloA26I-25C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode TRAP-SteHoloA26I-25C _Spectral_peak_list.ID 1 _Spectral_peak_list.Data_file_name . _Spectral_peak_list.Sample_ID . _Spectral_peak_list.Sample_label . _Spectral_peak_list.Sample_condition_list_ID . _Spectral_peak_list.Sample_condition_list_label . _Spectral_peak_list.Experiment_ID . _Spectral_peak_list.Experiment_name $TRAP-SteHoloA26I-HSQC.nv _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Spectrometer_frequency _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Dataset_dimension _Spectral_dim.Dimension_name _Spectral_dim.ID_tolerance _Spectral_dim.Pattern _Spectral_dim.Relation _Spectral_dim.Precision 1 H 1 "" 1 1969.55737305 800.130981445 "" 1 1 "1H" 0.0 "" "" 5 2 C 13 "" 2 3219.05688477 201.195999146 "" 2 2 "13C" 0.0 "" "" 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Type _Peak.Status _Peak.Flag _Peak.Label_corner 0 1.0 "L36d1" compound 0 0 "ne" 1 1.0 "L42d2" compound 0 0 "ne" 2 1.0 "V17g2" compound 0 0 "ne" 3 1.0 "L13d1" compound 0 0 "ne" 4 1.0 "L36d2" compound 0 0 "ne" 5 1.0 "L22d2" compound 0 0 "ne" 6 1.0 "L22d1" compound 0 0 "ne" 7 1.0 "L42d1" compound 0 0 "ne" 8 1.0 "V41g2" compound 0 0 "ne" 9 1.0 "V9g2" compound 0 0 "ne" 10 1.0 "V67g2" compound 0 0 "ne" 11 1.0 "V55g1" compound 0 0 "ne" 12 1.0 "V9g1" compound 0 0 "ne" 13 1.0 "L13d2" compound 0 0 "ne" 14 1.0 "V19g1" compound 0 0 "ne" 15 1.0 "V55g2" compound 0 0 "ne" 16 1.0 "V17g1" compound 0 0 "ne" 17 1.0 "V8g1" compound 0 0 "ne" 18 1.0 "V8g2" compound 0 0 "ne" 19 1.0 "I10d1" compound 0 0 "ne" 20 1.0 "I68d1" compound 0 0 "ne" 21 1.0 "I68d1-Minor" compound 0 0 "ne" 22 1.0 "I61d1" compound 0 0 "ne" 23 1.0 "I43d1" compound 0 0 "ne" 24 1.0 "I26d1" compound 0 0 "ne" 25 1.0 "I20d1" compound 0 0 "ne" 26 1.0 "I26d1-Minor" compound 0 0 "ne" 27 1.0 "I53d1" compound 0 0 "ne" 28 1.0 "V19g2" compound 0 0 "ne" 29 1.0 "V41g1+V67g1" compound 0 0 "ne" stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method 0 133.34 0.0 height 0 133.34 0.0 volume 1 17.4695 0.0 height 1 17.4695 0.0 volume 2 62.2633 0.0 height 2 62.2633 0.0 volume 3 92.0042 0.0 height 3 92.0042 0.0 volume 4 171.093 0.0 height 4 171.093 0.0 volume 5 157.693 0.0 height 5 157.693 0.0 volume 6 178.524 0.0 height 6 178.524 0.0 volume 7 29.2058 0.0 height 7 29.2058 0.0 volume 8 41.4736 0.0 height 8 41.4736 0.0 volume 9 29.5767 0.0 height 9 29.5767 0.0 volume 10 310.353 0.0 height 10 310.353 0.0 volume 11 38.5905 0.0 height 11 38.5905 0.0 volume 12 28.8656 0.0 height 12 28.8656 0.0 volume 13 106.413 0.0 height 13 106.413 0.0 volume 14 20.8045 0.0 height 14 20.8045 0.0 volume 15 26.2601 0.0 height 15 26.2601 0.0 volume 16 62.0971 0.0 height 16 62.0971 0.0 volume 17 66.5706 0.0 height 17 66.5706 0.0 volume 18 35.6458 0.0 height 18 35.6458 0.0 volume 19 124.226 0.0 height 19 124.226 0.0 volume 20 603.08 0.0 height 20 603.08 0.0 volume 21 19.3028 0.0 height 21 19.3028 0.0 volume 22 122.291 0.0 height 22 122.291 0.0 volume 23 103.081 0.0 height 23 103.081 0.0 volume 24 71.823 0.0 height 24 71.823 0.0 volume 25 211.864 0.0 height 25 211.864 0.0 volume 26 34.8894 0.0 height 26 34.8894 0.0 volume 27 45.5257 0.0 height 27 45.5257 0.0 volume 28 106.413 0.0 height 28 106.413 0.0 volume 29 266.959 0.0 height 29 266.959 0.0 volume stop_ loop_ _Peak_char.Peak_ID _Peak_char.Peak_contribution_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Bounding_box_val _Peak_char.Bounding_box_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Derivation_method_ID _Peak_char.Peak_error _Peak_char.Detail _Peak_char.Coupling_detail 0 0 1 0.73465 . 0.05713 . 17.1068 . . . . . 0 ++ "" "0.0" 0 0 2 25.80372 . 0.22891 . 19.26653 . . . . . 0 ++ "" "0.0" 1 0 1 0.41152 . 0.01618 . 9.057483 . . . . . 0 ++ "" "0.0" 1 0 2 26.08458 . 0.10963 . 15.43978 . . . . . 0 ++ "" "0.0" 2 0 1 1.10482 . 0.04835 . 20.971434 . . . . . 0 ++ "" "0.0" 2 0 2 24.56721 . 0.22911 . 26.944168 . . . . . 0 ++ "" "0.0" 3 0 1 0.9051 . 0.0448 . 17.370842 . . . . . 0 ++ "" "0.0" 3 0 2 25.5734 . 0.24748 . 27.966244 . . . . . 0 ++ "" "0.0" 4 0 1 0.77781 . 0.05673 . 15.066466 . . . . . 0 ++ "" "0.0" 4 0 2 24.37867 . 0.24755 . 23.34276 . . . . . 0 ++ "" "0.0" 5 0 1 0.52185 . 0.06076 . 13.650235 . . . . . 0 ++ "" "0.0" 5 0 2 24.68892 . 0.31688 . 23.131504 . . . . . 0 ++ "" "0.0" 6 0 1 0.49478 . 0.07013 . 17.34684 . . . . . 0 ++ "" "0.0" 6 0 2 24.23194 . 0.2345 . 19.837925 . . . . . 0 ++ "" "0.0" 7 0 1 0.58192 . 0.03609 . 23.2198 . . . . . 0 ++ "" "0.0" 7 0 2 23.29696 . 0.14055 . 22.904152 . . . . . 0 ++ "" "0.0" 8 0 1 0.78738 . 0.04772 . 23.675875 . . . . . 0 ++ "" "0.0" 8 0 2 21.9008 . 0.21073 . 29.644218 . . . . . 0 ++ "" "0.0" 9 0 1 1.20278 . 0.03159 . 21.803568 . . . . . 0 ++ "" "0.0" 9 0 2 21.63063 . 0.20128 . 33.915607 . . . . . 0 ++ "" "0.0" 10 0 1 0.97472 . 0.04139 . 11.29785 . . . . . 0 ++ "" "0.0" 10 0 2 20.60008 . 0.44105 . 25.932152 . . . . . 0 ++ "" "0.0" 11 0 1 0.72661 . 0.04564 . 24.091944 . . . . . 0 ++ "" "0.0" 11 0 2 21.65251 . 0.21117 . 30.601912 . . . . . 0 ++ "" "0.0" 12 0 1 0.88333 . 0.03768 . 24.147953 . . . . . 0 ++ "" "0.0" 12 0 2 21.50258 . 0.17524 . 29.326328 . . . . . 0 ++ "" "0.0" 13 0 1 0.80773 . 0.05187 . 16.202652 . . . . . 0 ++ "" "0.0" 13 0 2 21.35811 . 0.24242 . 22.034986 . . . . . 0 ++ "" "0.0" 14 0 1 0.62638 . 0.04444 . 24.892075 . . . . . 0 ++ "" "0.0" 14 0 2 21.08445 . 0.15596 . 35.28173 . . . . . 0 ++ "" "0.0" 15 0 1 0.72932 . 0.04189 . 30.148935 . . . . . 0 ++ "" "0.0" 15 0 2 21.02189 . 0.1875 . 26.406973 . . . . . 0 ++ "" "0.0" 16 0 1 0.65 . 0.0509 . 19.931263 . . . . . 0 ++ "" "0.0" 16 0 2 20.45854 . 0.23657 . 31.05058 . . . . . 0 ++ "" "0.0" 17 0 1 0.48188 . 0.06124 . 24.468004 . . . . . 0 ++ "" "0.0" 17 0 2 21.39032 . 0.23902 . 30.060694 . . . . . 0 ++ "" "0.0" 18 0 1 0.54912 . 0.04036 . 22.819735 . . . . . 0 ++ "" "0.0" 18 0 2 19.00181 . 0.24113 . 35.961773 . . . . . 0 ++ "" "0.0" 19 0 1 0.65261 . 0.07612 . 20.46735 . . . . . 0 ++ "" "0.0" 19 0 2 16.05913 . 0.30961 . 25.761135 . . . . . 0 ++ "" "0.0" 20 0 1 0.85189 . 0.10362 . 13.418197 . . . . . 0 ++ "" "0.0" 20 0 2 15.4653 . 0.28742 . 23.040966 . . . . . 0 ++ "" "0.0" 21 0 1 0.82643 . 0.01664 . 9.321526 . . . . . 0 ++ "" "0.0" 21 0 2 15.27417 . 0.16588 . 39.61147 . . . . . 0 ++ "" "0.0" 22 0 1 0.726 . 0.09104 . 23.115784 . . . . . 0 ++ "" "0.0" 22 0 2 14.57253 . 0.29426 . 28.511484 . . . . . 0 ++ "" "0.0" 23 0 1 0.65387 . 0.07496 . 23.491846 . . . . . 0 ++ "" "0.0" 23 0 2 14.47168 . 0.34107 . 33.561504 . . . . . 0 ++ "" "0.0" 24 0 1 0.90092 . 0.08742 . 35.96589 . . . . . 0 ++ "" "0.0" 24 0 2 14.28775 . 0.21031 . 21.574247 . . . . . 0 ++ "" "0.0" 25 0 1 0.46777 . 0.09025 . 18.282993 . . . . . 0 ++ "" "0.0" 25 0 2 14.04881 . 0.23174 . 18.314873 . . . . . 0 ++ "" "0.0" 26 0 1 0.73703 . 0.02461 . 15.218492 . . . . . 0 ++ "" "0.0" 26 0 2 13.28709 . 0.15194 . 21.81367 . . . . . 0 ++ "" "0.0" 27 0 1 0.19026 . 0.06028 . 32.949394 . . . . . 0 ++ "" "0.0" 27 0 2 13.14838 . 0.24053 . 34.855198 . . . . . 0 ++ "" "0.0" 28 0 1 0.7879 . 0.05502 . 16.202652 . . . . . 0 ++ "" "0.0" 28 0 2 21.4318 . 0.24552 . 22.034986 . . . . . 0 ++ "" "0.0" 29 0 1 0.70789 . 0.08178 . 18.651052 . . . . . 0 ++ "" "0.0" 29 0 2 21.2028 . 0.33342 . 27.60409 . . . . . 0 ++ "" "0.0" stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 0 1 0.73465 0 1 0 2 25.80372 1 1 1 1 0.41152 2 1 1 2 26.08458 3 1 2 1 1.10482 4 1 2 2 24.56721 5 1 3 1 0.9051 6 1 3 2 25.5734 7 1 4 1 0.77781 8 1 4 2 24.37867 9 1 5 1 0.52185 10 1 5 2 24.68892 11 1 6 1 0.49478 12 1 6 2 24.23194 13 1 7 1 0.58192 14 1 7 2 23.29696 15 1 8 1 0.78738 16 1 8 2 21.9008 17 1 9 1 1.20278 18 1 9 2 21.63063 19 1 10 1 0.97472 20 1 10 2 20.60008 21 1 11 1 0.72661 22 1 11 2 21.65251 23 1 12 1 0.88333 24 1 12 2 21.50258 25 1 13 1 0.80773 26 1 13 2 21.35811 27 1 14 1 0.62638 28 1 14 2 21.08445 29 1 15 1 0.72932 30 1 15 2 21.02189 31 1 16 1 0.65 32 1 16 2 20.45854 33 1 17 1 0.48188 34 1 17 2 21.39032 35 1 18 1 0.54912 36 1 18 2 19.00181 37 1 19 1 0.65261 38 1 19 2 16.05913 39 1 20 1 0.85189 40 1 20 2 15.4653 41 1 21 1 0.82643 42 1 21 2 15.27417 43 1 22 1 0.726 44 1 22 2 14.57253 45 1 23 1 0.65387 46 1 23 2 14.47168 47 1 24 1 0.90092 48 1 24 2 14.28775 49 1 25 1 0.46777 50 1 25 2 14.04881 51 1 26 1 0.73703 52 1 26 2 13.28709 53 1 27 1 0.19026 54 1 27 2 13.14838 55 1 28 1 0.7879 56 1 28 2 21.4318 57 1 29 1 0.70789 58 1 29 1 0.70789 60 1 29 2 21.2028 59 1 29 2 21.2028 61 1 stop_ save_ save_TRAP-SteApoA26I-25C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode TRAP-SteApoA26I-25C _Spectral_peak_list.ID 2 _Spectral_peak_list.Data_file_name . _Spectral_peak_list.Sample_ID . _Spectral_peak_list.Sample_label . _Spectral_peak_list.Sample_condition_list_ID . _Spectral_peak_list.Sample_condition_list_label . _Spectral_peak_list.Experiment_ID . _Spectral_peak_list.Experiment_name $TRAP-SteApoA26I-HSQC.nv _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Spectrometer_frequency _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Dataset_dimension _Spectral_dim.Dimension_name _Spectral_dim.ID_tolerance _Spectral_dim.Pattern _Spectral_dim.Relation _Spectral_dim.Precision 1 H 1 "" 1 1974.25244141 800.130981445 "" 1 1 "1H" 0.0 "" "" 5 2 C 13 "" 2 3219.05688477 201.195999146 "" 2 2 "13C" 0.0 "" "" 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Type _Peak.Status _Peak.Flag _Peak.Label_corner 0 1.0 "L42d2" compound 0 0 "ne" 1 1.0 "L36d1" compound 0 0 "ne" 2 1.0 "V17g2" compound 0 0 "ne" 3 1.0 "L13d1" compound 0 0 "ne" 4 1.0 "L22d1" compound 0 0 "ne" 5 1.0 "L22d2" compound 0 0 "ne" 6 1.0 "L36d2" compound 0 0 "ne" 7 1.0 "L42d1" compound 0 0 "ne" 8 1.0 "V41g2" compound 0 0 "ne" 9 1.0 "V55g1" compound 0 0 "ne" 10 1.0 "V9g2" compound 0 0 "ne" 11 1.0 "V67g2" compound 0 0 "ne" 12 1.0 "V9g1" compound 0 0 "ne" 13 1.0 "L13d2" compound 0 0 "ne" 14 1.0 "V41g1" compound 0 0 "ne" 15 1.0 "V55g2" compound 0 0 "ne" 16 1.0 "V67g1" compound 0 0 "ne" 17 1.0 "V19g1" compound 0 0 "ne" 18 1.0 "V19g2" compound 0 0 "ne" 19 1.0 "V17g1" compound 0 0 "ne" 20 1.0 "V8g1" compound 0 0 "ne" 21 1.0 "V8g2" compound 0 0 "ne" 22 1.0 "I68d1" compound 0 0 "ne" 23 1.0 "I10d1" compound 0 0 "ne" 24 1.0 "I61d1" compound 0 0 "ne" 25 1.0 "I43d1" compound 0 0 "ne" 26 1.0 "I20d1" compound 0 0 "ne" 27 1.0 "I26d1" compound 0 0 "ne" 28 1.0 "I53d1" compound 0 0 "ne" stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method 0 35.2497 0.0 height 0 35.2497 0.0 volume 1 141.53 0.0 height 1 141.53 0.0 volume 2 73.6067 0.0 height 2 73.6067 0.0 volume 3 87.3293 0.0 height 3 87.3293 0.0 volume 4 58.9163 0.0 height 4 58.9163 0.0 volume 5 28.453 0.0 height 5 28.453 0.0 volume 6 136.763 0.0 height 6 136.763 0.0 volume 7 22.4812 0.0 height 7 22.4812 0.0 volume 8 45.7272 0.0 height 8 45.7272 0.0 volume 9 43.541 0.0 height 9 43.541 0.0 volume 10 28.4614 0.0 height 10 28.4614 0.0 volume 11 254.327 0.0 height 11 254.327 0.0 volume 12 30.9118 0.0 height 12 30.9118 0.0 volume 13 125.875 0.0 height 13 125.875 0.0 volume 14 26.1999 0.0 height 14 26.1999 0.0 volume 15 26.2596 0.0 height 15 26.2596 0.0 volume 16 210.211 0.0 height 16 210.211 0.0 volume 17 21.4688 0.0 height 17 21.4688 0.0 volume 18 33.2854 0.0 height 18 33.2854 0.0 volume 19 69.146 0.0 height 19 69.146 0.0 volume 20 24.0422 0.0 height 20 24.0422 0.0 volume 21 14.825 0.0 height 21 14.825 0.0 volume 22 524.067 0.0 height 22 524.067 0.0 volume 23 65.5552 0.0 height 23 65.5552 0.0 volume 24 130.543 0.0 height 24 130.544 0.0 volume 25 89.9936 0.0 height 25 89.9936 0.0 volume 26 157.744 0.0 height 26 157.744 0.0 volume 27 138.144 0.0 height 27 138.144 0.0 volume 28 31.7782 0.0 height 28 31.7782 0.0 volume stop_ loop_ _Peak_char.Peak_ID _Peak_char.Peak_contribution_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Bounding_box_val _Peak_char.Bounding_box_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Derivation_method_ID _Peak_char.Peak_error _Peak_char.Detail _Peak_char.Coupling_detail 0 0 1 0.77632 . 0.0391 . 21.68355 . . . . . 0 ++ "" "0.0" 0 0 2 26.30419 . 0.20399 . 28.139273 . . . . . 0 ++ "" "0.0" 1 0 1 0.79497 . 0.05761 . 14.738413 . . . . . 0 ++ "" "0.0" 1 0 2 25.87891 . 0.24008 . 23.797462 . . . . . 0 ++ "" "0.0" 2 0 1 1.10354 . 0.03374 . 16.01062 . . . . . 0 ++ "" "0.0" 2 0 2 24.46862 . 0.23133 . 23.533897 . . . . . 0 ++ "" "0.0" 3 0 1 0.89004 . 0.04272 . 14.610392 . . . . . 0 ++ "" "0.0" 3 0 2 25.50898 . 0.2435 . 28.748898 . . . . . 0 ++ "" "0.0" 4 0 1 0.66566 . 0.05201 . 20.971434 . . . . . 0 ++ "" "0.0" 4 0 2 25.12829 . 0.31763 . 36.58146 . . . . . 0 ++ "" "0.0" 5 0 1 0.69832 . 0.032 . 21.283484 . . . . . 0 ++ "" "0.0" 5 0 2 24.28203 . 0.32288 . 52.323032 . . . . . 0 ++ "" "0.0" 6 0 1 0.82979 . 0.05025 . 12.946118 . . . . . 0 ++ "" "0.0" 6 0 2 24.22928 . 0.24643 . 20.878109 . . . . . 0 ++ "" "0.0" 7 0 1 0.78785 . 0.02004 . 16.546707 . . . . . 0 ++ "" "0.0" 7 0 2 23.98972 . 0.24958 . 35.14894 . . . . . 0 ++ "" "0.0" 8 0 1 0.79708 . 0.04096 . 19.443182 . . . . . 0 ++ "" "0.0" 8 0 2 21.98395 . 0.18146 . 21.020958 . . . . . 0 ++ "" "0.0" 9 0 1 0.7291 . 0.04112 . 19.323164 . . . . . 0 ++ "" "0.0" 9 0 2 21.86171 . 0.18283 . 22.012856 . . . . . 0 ++ "" "0.0" 10 0 1 1.12903 . 0.03313 . 22.771727 . . . . . 0 ++ "" "0.0" 10 0 2 21.50948 . 0.19471 . 33.849213 . . . . . 0 ++ "" "0.0" 11 0 1 0.9434 . 0.03995 . 9.857614 . . . . . 0 ++ "" "0.0" 11 0 2 20.59885 . 0.33077 . 21.880066 . . . . . 0 ++ "" "0.0" 12 0 1 0.86328 . 0.04091 . 23.147789 . . . . . 0 ++ "" "0.0" 12 0 2 21.43858 . 0.18346 . 29.443022 . . . . . 0 ++ "" "0.0" 13 0 1 0.80343 . 0.0565 . 14.2183275 . . . . . 0 ++ "" "0.0" 13 0 2 21.39073 . 0.24905 . 28.103056 . . . . . 0 ++ "" "0.0" 14 0 1 0.7414 . 0.04271 . 29.108765 . . . . . 0 ++ "" "0.0" 14 0 2 21.32383 . 0.20829 . 38.816742 . . . . . 0 ++ "" "0.0" 15 0 1 0.72217 . 0.02641 . 14.78642 . . . . . 0 ++ "" "0.0" 15 0 2 21.17013 . 0.29403 . 54.407425 . . . . . 0 ++ "" "0.0" 16 0 1 0.67591 . 0.13921 . 15.522541 . . . . . 0 ++ "" "0.0" 16 0 2 21.17837 . 0.23914 . 19.618622 . . . . . 0 ++ "" "0.0" 17 0 1 0.60628 . 0.0393 . 22.011604 . . . . . 0 ++ "" "0.0" 17 0 2 21.21907 . 0.2206 . 47.452076 . . . . . 0 ++ "" "0.0" 18 0 1 0.7901 . 0.03994 . 21.363497 . . . . . 0 ++ "" "0.0" 18 0 2 21.06214 . 0.20337 . 30.875538 . . . . . 0 ++ "" "0.0" 19 0 1 0.643 . 0.04737 . 20.915424 . . . . . 0 ++ "" "0.0" 19 0 2 20.58721 . 0.22825 . 25.14145 . . . . . 0 ++ "" "0.0" 20 0 1 0.49114 . 0.03971 . 30.949064 . . . . . 0 ++ "" "0.0" 20 0 2 21.25943 . 0.20341 . 39.740234 . . . . . 0 ++ "" "0.0" 21 0 1 0.52069 . 0.01545 . 8.649416 . . . . . 0 ++ "" "0.0" 21 0 2 19.53326 . 0.08084 . 11.385681 . . . . . 0 ++ "" "0.0" 22 0 1 0.8368 . 0.08911 . 11.865942 . . . . . 0 ++ "" "0.0" 22 0 2 15.40282 . 0.2448 . 20.618567 . . . . . 0 ++ "" "0.0" 23 0 1 0.64427 . 0.05372 . 18.635052 . . . . . 0 ++ "" "0.0" 23 0 2 15.3332 . 0.42036 . 42.96742 . . . . . 0 ++ "" "0.0" 24 0 1 0.72804 . 0.07766 . 22.083614 . . . . . 0 ++ "" "0.0" 24 0 2 14.62588 . 0.27533 . 26.169563 . . . . . 0 ++ "" "0.0" 25 0 1 0.66037 . 0.07922 . 22.187632 . . . . . 0 ++ "" "0.0" 25 0 2 14.65631 . 0.38309 . 34.195274 . . . . . 0 ++ "" "0.0" 26 0 1 0.72694 . 0.09209 . 22.091616 . . . . . 0 ++ "" "0.0" 26 0 2 14.13422 . 0.34762 . 34.975914 . . . . . 0 ++ "" "0.0" 27 0 1 0.74787 . 0.09285 . 22.267645 . . . . . 0 ++ "" "0.0" 27 0 2 12.98638 . 0.39118 . 30.213602 . . . . . 0 ++ "" "0.0" 28 0 1 0.26371 . 0.07568 . 46.783657 . . . . . 0 ++ "" "0.0" 28 0 2 12.80066 . 0.18405 . 27.477339 . . . . . 0 ++ "" "0.0" stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 0 1 0.77632 62 2 0 2 26.30419 63 2 1 1 0.79497 64 2 1 2 25.87891 65 2 2 1 1.10354 66 2 2 2 24.46862 67 2 3 1 0.89004 68 2 3 2 25.50898 69 2 4 1 0.66566 70 2 4 2 25.12829 71 2 5 1 0.69832 72 2 5 2 24.28203 73 2 6 1 0.82979 74 2 6 2 24.22928 75 2 7 1 0.78785 76 2 7 2 23.98972 77 2 8 1 0.79708 78 2 8 2 21.98395 79 2 9 1 0.7291 80 2 9 2 21.86171 81 2 10 1 1.12903 82 2 10 2 21.50948 83 2 11 1 0.9434 84 2 11 2 20.59885 85 2 12 1 0.86328 86 2 12 2 21.43858 87 2 13 1 0.80343 88 2 13 2 21.39073 89 2 14 1 0.7414 90 2 14 2 21.32383 91 2 15 1 0.72217 92 2 15 2 21.17013 93 2 16 1 0.67591 94 2 16 2 21.17837 95 2 17 1 0.60628 96 2 17 2 21.21907 97 2 18 1 0.7901 98 2 18 2 21.06214 99 2 19 1 0.643 100 2 19 2 20.58721 101 2 20 1 0.49114 102 2 20 2 21.25943 103 2 21 1 0.52069 104 2 21 2 19.53326 105 2 22 1 0.8368 106 2 22 2 15.40282 107 2 23 1 0.64427 108 2 23 2 15.3332 109 2 24 1 0.72804 110 2 24 2 14.62588 111 2 25 1 0.66037 112 2 25 2 14.65631 113 2 26 1 0.72694 114 2 26 2 14.13422 115 2 27 1 0.74787 116 2 27 2 12.98638 117 2 28 1 0.26371 118 2 28 2 12.80066 119 2 stop_ save_ save_resonance_linker_list _Resonance_linker_list.Sf_category resonance_linker _Resonance_linker_list.Sf_framecode resonance_linker_list _Resonance_linker_list.Details . loop_ _Resonance.ID _Resonance.Name _Resonance.Resonance_set_ID _Resonance.Spin_system_ID _Resonance.Resonance_linker_list_ID 0 "36.HD11" 44 . 1 1 "36.CD1" 45 . 1 2 "42.HD21" 46 . 1 3 "42.CD2" 47 . 1 4 "17.HG21" 49 . 1 5 "17.CG2" 48 . 1 6 "13.HD11" 50 . 1 7 "13.CD1" 51 . 1 8 "36.HD21" 52 . 1 9 "36.CD2" 53 . 1 10 "22.HD21" 54 . 1 11 "22.CD2" 55 . 1 12 "22.HD11" 56 . 1 13 "22.CD1" 57 . 1 14 "42.HD11" 58 . 1 15 "42.CD1" 59 . 1 16 "41.HG21" 60 . 1 17 "41.CG2" 61 . 1 18 "9.HG21" 62 . 1 19 "9.CG2" 63 . 1 20 "67.HG21" 64 . 1 21 "67.CG2" 65 . 1 22 "55.HG11" 66 . 1 23 "55.CG1" 67 . 1 24 "9.HG11" 68 . 1 25 "9.CG1" 69 . 1 26 "13.HD21" 70 . 1 27 "13.CD2" 71 . 1 28 "19.HG11" 72 . 1 29 "19.CG1" 73 . 1 30 "55.HG21" 74 . 1 31 "55.CG2" 75 . 1 32 "17.HG11" 76 . 1 33 "17.CG1" 77 . 1 34 "8.HG11" 78 . 1 35 "8.CG1" 79 . 1 36 "8.HG21" 80 . 1 37 "8.CG2" 81 . 1 38 "10.HD11" 82 . 1 39 "10.CD1" 83 . 1 40 "68.HD11" 84 . 1 41 "68.CD1" 85 . 1 42 "68.HD11" 86 . 1 43 "68.CD1" 87 . 1 44 "61.HD11" 88 . 1 45 "61.CD1" 89 . 1 46 "43.HD11" 90 . 1 47 "43.CD1" 91 . 1 48 "26.HD11" 92 . 1 49 "26.CD1" 93 . 1 50 "20.HD11" 94 . 1 51 "20.CD1" 95 . 1 52 "26.HD11" 96 . 1 53 "26.CD1" 97 . 1 54 "53.HD11" 98 . 1 55 "53.CD1" 99 . 1 56 "19.HG21" 100 . 1 57 "19.CG2" 101 . 1 58 "41.HG11" 102 . 1 59 "41.CG1" 104 . 1 60 "67.HG21" 103 . 1 61 "67.CG2" 105 . 1 62 "42.HD21" 0 . 1 63 "42.CD2" 1 . 1 64 "36.HD11" 2 . 1 65 "36.CD1" 3 . 1 66 "17.HG21" 5 . 1 67 "17.CG2" 4 . 1 68 "13.HD11" 7 . 1 69 "13.CD1" 6 . 1 70 "22.HD11" 8 . 1 71 "22.CD1" 9 . 1 72 "22.HD21" 10 . 1 73 "22.CD2" 11 . 1 74 "36.HD21" 12 . 1 75 "36.CD2" 13 . 1 76 "42.HD11" 15 . 1 77 "42.CD1" 14 . 1 78 "41.HG21" 17 . 1 79 "41.CG2" 16 . 1 80 "55.HG11" 19 . 1 81 "55.CG1" 18 . 1 82 "9.HG21" 20 . 1 83 "9.CG2" 21 . 1 84 "67.HG21" 22 . 1 85 "67.CG2" 23 . 1 86 "9.HG11" 24 . 1 87 "9.CG1" 25 . 1 88 "13.HD21" 26 . 1 89 "13.CD2" 27 . 1 90 "41.HG11" 28 . 1 91 "41.CG1" 29 . 1 92 "55.HG21" 30 . 1 93 "55.CG2" 31 . 1 94 "67.HG11" 32 . 1 95 "67.CG1" 33 . 1 96 "19.HG11" 34 . 1 97 "19.CG1" 35 . 1 98 "19.HG21" 36 . 1 99 "19.CG2" 37 . 1 100 "17.HG11" 38 . 1 101 "17.CG1" 39 . 1 102 "8.HG11" 40 . 1 103 "8.CG1" 41 . 1 104 "8.HG21" 42 . 1 105 "8.CG2" 43 . 1 106 "68.HD11" 106 . 1 107 "68.CD1" 107 . 1 108 "10.HD11" 108 . 1 109 "10.CD1" 109 . 1 110 "61.HD11" 110 . 1 111 "61.CD1" 111 . 1 112 "43.HD11" 112 . 1 113 "43.CD1" 113 . 1 114 "20.HD11" 114 . 1 115 "20.CD1" 115 . 1 116 "26.HD11" 116 . 1 117 "26.CD1" 117 . 1 118 "53.HD11" 118 . 1 119 "53.CD1" 119 . 1 stop_ loop_ _Resonance_assignment.Resonance_set_ID _Resonance_assignment.Assembly_atom_ID _Resonance_assignment.Entity_assembly_ID _Resonance_assignment.Entity_ID _Resonance_assignment.Comp_index_ID _Resonance_assignment.Comp_ID _Resonance_assignment.Atom_ID _Resonance_assignment.Atom_isotope_number _Resonance_assignment.Atom_set_ID _Resonance_assignment.Resonance_linker_list_ID 0 . . 1 42 LEU HD21 . . 1 1 . . 1 42 LEU CD2 . . 1 2 . . 1 36 LEU HD11 . . 1 3 . . 1 36 LEU CD1 . . 1 4 . . 1 17 VAL CG2 . . 1 5 . . 1 17 VAL HG21 . . 1 6 . . 1 13 LEU CD1 . . 1 7 . . 1 13 LEU HD11 . . 1 8 . . 1 22 LEU HD11 . . 1 9 . . 1 22 LEU CD1 . . 1 10 . . 1 22 LEU HD21 . . 1 11 . . 1 22 LEU CD2 . . 1 12 . . 1 36 LEU HD21 . . 1 13 . . 1 36 LEU CD2 . . 1 14 . . 1 42 LEU CD1 . . 1 15 . . 1 42 LEU HD11 . . 1 16 . . 1 41 VAL CG2 . . 1 17 . . 1 41 VAL HG21 . . 1 18 . . 1 55 VAL CG1 . . 1 19 . . 1 55 VAL HG11 . . 1 20 . . 1 9 VAL HG21 . . 1 21 . . 1 9 VAL CG2 . . 1 22 . . 1 67 VAL HG21 . . 1 23 . . 1 67 VAL CG2 . . 1 24 . . 1 9 VAL HG11 . . 1 25 . . 1 9 VAL CG1 . . 1 26 . . 1 13 LEU HD21 . . 1 27 . . 1 13 LEU CD2 . . 1 28 . . 1 41 VAL HG11 . . 1 29 . . 1 41 VAL CG1 . . 1 30 . . 1 55 VAL HG21 . . 1 31 . . 1 55 VAL CG2 . . 1 32 . . 1 67 VAL HG11 . . 1 33 . . 1 67 VAL CG1 . . 1 34 . . 1 19 VAL HG11 . . 1 35 . . 1 19 VAL CG1 . . 1 36 . . 1 19 VAL HG21 . . 1 37 . . 1 19 VAL CG2 . . 1 38 . . 1 17 VAL HG11 . . 1 39 . . 1 17 VAL CG1 . . 1 40 . . 1 8 VAL HG11 . . 1 41 . . 1 8 VAL CG1 . . 1 42 . . 1 8 VAL HG21 . . 1 43 . . 1 8 VAL CG2 . . 1 44 . . 1 36 LEU HD11 . . 1 45 . . 1 36 LEU CD1 . . 1 46 . . 1 42 LEU HD21 . . 1 47 . . 1 42 LEU CD2 . . 1 48 . . 1 17 VAL CG2 . . 1 49 . . 1 17 VAL HG21 . . 1 50 . . 1 13 LEU HD11 . . 1 51 . . 1 13 LEU CD1 . . 1 52 . . 1 36 LEU HD21 . . 1 53 . . 1 36 LEU CD2 . . 1 54 . . 1 22 LEU HD21 . . 1 55 . . 1 22 LEU CD2 . . 1 56 . . 1 22 LEU HD11 . . 1 57 . . 1 22 LEU CD1 . . 1 58 . . 1 42 LEU HD11 . . 1 59 . . 1 42 LEU CD1 . . 1 60 . . 1 41 VAL HG21 . . 1 61 . . 1 41 VAL CG2 . . 1 62 . . 1 9 VAL HG21 . . 1 63 . . 1 9 VAL CG2 . . 1 64 . . 1 67 VAL HG21 . . 1 65 . . 1 67 VAL CG2 . . 1 66 . . 1 55 VAL HG11 . . 1 67 . . 1 55 VAL CG1 . . 1 68 . . 1 9 VAL HG11 . . 1 69 . . 1 9 VAL CG1 . . 1 70 . . 1 13 LEU HD21 . . 1 71 . . 1 13 LEU CD2 . . 1 72 . . 1 19 VAL HG11 . . 1 73 . . 1 19 VAL CG1 . . 1 74 . . 1 55 VAL HG21 . . 1 75 . . 1 55 VAL CG2 . . 1 76 . . 1 17 VAL HG11 . . 1 77 . . 1 17 VAL CG1 . . 1 78 . . 1 8 VAL HG11 . . 1 79 . . 1 8 VAL CG1 . . 1 80 . . 1 8 VAL HG21 . . 1 81 . . 1 8 VAL CG2 . . 1 82 . . 1 10 ILE HD11 . . 1 83 . . 1 10 ILE CD1 . . 1 84 . . 1 68 ILE HD11 . . 1 85 . . 1 68 ILE CD1 . . 1 86 . . 1 68 ILE HD11 . . 1 87 . . 1 68 ILE CD1 . . 1 88 . . 1 61 ILE HD11 . . 1 89 . . 1 61 ILE CD1 . . 1 90 . . 1 43 ILE HD11 . . 1 91 . . 1 43 ILE CD1 . . 1 92 . . 1 26 ILE HD11 . . 1 93 . . 1 26 ILE CD1 . . 1 94 . . 1 20 ILE HD11 . . 1 95 . . 1 20 ILE CD1 . . 1 96 . . 1 26 ILE HD11 . . 1 97 . . 1 26 ILE CD1 . . 1 98 . . 1 53 ILE HD11 . . 1 99 . . 1 53 ILE CD1 . . 1 100 . . 1 19 VAL HG21 . . 1 101 . . 1 19 VAL CG2 . . 1 102 . . 1 41 VAL HG11 . . 1 103 . . 1 67 VAL HG21 . . 1 104 . . 1 41 VAL CG1 . . 1 105 . . 1 67 VAL CG2 . . 1 106 . . 1 68 ILE HD11 . . 1 107 . . 1 68 ILE CD1 . . 1 108 . . 1 10 ILE HD11 . . 1 109 . . 1 10 ILE CD1 . . 1 110 . . 1 61 ILE HD11 . . 1 111 . . 1 61 ILE CD1 . . 1 112 . . 1 43 ILE HD11 . . 1 113 . . 1 43 ILE CD1 . . 1 114 . . 1 20 ILE HD11 . . 1 115 . . 1 20 ILE CD1 . . 1 116 . . 1 26 ILE HD11 . . 1 117 . . 1 26 ILE CD1 . . 1 118 . . 1 53 ILE HD11 . . 1 119 . . 1 53 ILE CD1 . . 1 stop_ save_ 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.Details . 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.Details _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID . 0 . 1 . 1 1 1 MET N N 0.0 0.0 0.0 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET H1 H 0.5000000504735648 0.7263099683831556 -0.4716712619544381 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET H2 H 0.5000000504735648 -0.6824373109842332 -0.5331784561505103 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET H3 H 0.5000000504735648 -0.2819503165255625 0.8188430670998978 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET CA C 0.8006193972198533 1.2328457587668389 1.0777880354719888E-7 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET HA H 1.4428752574687476 1.2449850058683603 -0.8681935004405305 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET CB C -0.13100637744387955 2.4459193341038916 -0.03776004653600052 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET HB2 H 0.034142891767793004 3.0540793572664393 0.8393187400065341 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET HB3 H 0.07286158920464841 3.0289354686039927 -0.9237228740769196 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET CG C -1.5853506070907653 1.9714205008298342 -0.06293208195357206 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET HG2 H -2.1046080277151384 2.356315994574697 0.8023004201628049 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET HG3 H -2.0658895002999884 2.3311721585423073 -0.9607411984051302 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET SD S -1.630161442043302 0.1621455668027909 -0.038112834699960074 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET CE C 0.16214605202702748 -0.0866363210473749 0.004796509725059683 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET HE1 H 0.6509766858016677 0.87639831493344 0.001797496232522705 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET HE2 H 0.4594104406752937 -0.6532547332971774 -0.8652480585806281 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET HE3 H 0.4205808621713425 -0.6280388317128285 0.9028471001975344 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET C C 1.683263438308964 1.2677186267847182 1.2492491991368044 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 1 MET O O 2.5216394225128127 0.379650725361507 1.4638677799333544 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR N N 1.459823574460698 2.3040123345508654 2.035741485787648 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR H H 0.7748155831251353 3.003813701142112 1.8331529887710578 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR CA C 2.1957395335266265 2.5323904392958534 3.2876085820000363 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR HA H 1.4993199113184859 2.5746525373078284 4.111995455726348 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR CB C 3.1849670494987645 1.3873305836583438 3.5138092917772097 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR HB2 H 4.189276965812877 1.7822854472968575 3.555908464911238 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR HB3 H 2.9540755803174603 0.8907540705411776 4.4446696404745 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR CG C 3.0777629782680855 0.3797609216800877 2.354106508353838 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR CD1 C 2.167744976086764 0.6037638576866513 1.3140633104004285 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR HD1 H 1.54091317328475 1.483173573521203 1.32504217140307 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR CE1 C 2.0702866545238496 -0.31220862296471097 0.25978809799603564 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR HE1 H 1.3682727845432088 -0.1394063069023222 -0.5425310271751291 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR CZ C 2.882846325304118 -1.4521841320874294 0.2455559771189958 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR OH O 2.788172596720481 -2.34198594289722 -0.7785971664613976 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR HH H 2.0968255667330373 -2.0371854186677503 -1.433681836223239 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR CE2 C 3.792864251202539 -1.676187382797463 1.2855991740380817 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR HE2 H 4.419696090083101 -2.555597069850721 1.2746200675330228 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR CD2 C 3.890322598184389 -0.7602151469972632 2.3398745968235826 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR HD2 H 4.592336523852478 -0.9330176231635271 3.142193638786337 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR C C 2.9289786059699727 3.873048661245953 3.210823772221564 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 2 TYR O O 2.2882048616286204 4.921537827822631 3.0444522007761075 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR N N 4.239477240551305 3.7761783445056265 3.335762192927946 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR H H 4.710946176059521 2.9043772194709487 3.4687277570376818 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR CA C 5.136130890369752 4.940216562485928 3.291860672879352 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR HA H 5.850085727141002 4.814663960274468 2.4912951678605473 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR CB C 4.314651406788245 6.207833043810893 3.048509431294936 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR HB H 4.452737788505988 6.890299957124349 3.874082660096385 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR CG2 C 4.77847065497056 6.8750683158950805 1.7521419258571338 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR HG21 H 5.576032346828835 6.28849156041085 1.3206061216613465 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR HG22 H 5.132977178804925 7.870308875371161 1.9762433449284047 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR HG23 H 3.9461772109489273 6.9264220400616905 1.0658107297499084 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR OG1 O 2.940247533106717 5.867661307460615 2.9403564844184404 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR HG1 H 2.822803744475268 4.880381884373277 3.04753062896937 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR C C 5.90692325151754 5.040194114270363 4.609731507820358 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 3 THR O O 6.647316917811909 4.120203894545981 4.987931505406014 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN N N 5.702427732671622 6.166382379760087 5.267212847417686 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN H H 5.097709114225377 6.8896395167973905 4.933724457471248 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN CA C 6.343298940545063 6.46932795000715 6.5550048183899365 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN HA H 5.5838626085795235 6.648248829847691 7.301760380233944 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN CB C 7.211233451097368 5.2845776266414 6.983906053092961 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN HB2 H 8.237273781846524 5.606995524632051 7.082333851141065 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN HB3 H 6.860244961437595 4.905983954957363 7.93252294340448 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN CG C 7.122792490912989 4.179480864662619 5.9294681669762035 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN OD1 O 6.424632523156076 4.319750537497452 4.914334135453471 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN ND2 N 7.84195931128128 3.109207424605387 6.21180482145616 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN HD21 H 8.379241372307671 3.075882159752576 7.05454880014822 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN HD22 H 7.8495006914812935 2.3317194577564306 5.582952224268428 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN C C 7.188620871017477 7.7372438565816415 6.4181837667550505 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 4 ASN O O 6.653467579319406 8.8068728962219 6.090915229321188 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 5 SER N N 8.470848854874133 7.5580081321335255 6.675411469326078 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 5 SER H H 8.855403405693455 6.672570417118509 6.936405435296817 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 5 SER CA C 9.4609726588831 8.6421779972982 6.603782981154819 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 5 SER HA H 10.228874007710237 8.381840952358122 5.890374098256326 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 5 SER CB C 8.771186215180455 9.934388173527498 6.161869601649061 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 5 SER HB2 H 8.893008427977884 10.687175590343188 6.926637897442137 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 5 SER HB3 H 9.214508905391996 10.28216492766667 5.240503000169949 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 5 SER OG O 7.387969825724019 9.686584274614082 5.957650293691083 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 5 SER HG H 7.180553046602166 8.727140901351445 6.14856046429791 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 5 SER C C 10.120140966114892 8.822087694291556 7.972734973052866 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 5 SER O O 10.74643033432936 7.89467011998142 8.50683074515123 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP N N 9.953068369558137 10.022605175930257 8.49546306894323 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP H H 9.441354102549894 10.749595775618836 8.03760591119132 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP CA C 10.502619422617958 10.410228316636218 9.802613414153821 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP HA H 9.701708763394269 10.746236582284146 10.444517343145765 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP CB C 11.229271561334842 9.21613247000369 10.424716051028014 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP HB2 H 12.27691567443985 9.45214332151842 10.539349305107528 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP HB3 H 10.784071595279315 8.981858954638014 11.380390160188407 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP CG C 11.141695518592764 8.016671939174733 9.478922847323389 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP OD1 O 10.543522450851313 8.121930136968002 8.39785406298207 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP OD2 O 11.668891835424063 6.939301787915159 9.793466364734826 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP HD2 H 11.61165265507059 6.155340663701686 9.175300827071645 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP C C 11.45841944509111 11.591514310544804 9.623980746121285 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 6 ASP O O 11.043830402709693 12.657595346103857 9.145245772247725 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE N N 12.694302610646062 11.346443132245222 10.017596113120897 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE H H 12.980335378170935 10.467198065108297 10.398533598566273 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE CA C 13.77303440311541 12.341647484527266 9.935097014769337 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE HA H 14.575803464750894 11.952747228332171 9.326230430771316 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE CB C 13.233249928763902 13.627897481333983 9.306532316892909 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE HB2 H 13.350006563831089 14.445290107497195 10.002691261070845 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE HB3 H 13.78203039938279 13.84430430933865 8.401873169723427 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE CG C 11.740963458978856 13.448355185321823 8.971203316437398 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE CD1 C 11.100991324671872 12.23567327105724 9.253759815865296 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE HD1 H 11.653837048163005 11.426088489668608 9.706897963077196 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE CE1 C 9.744367276693952 12.072452964572776 8.948915171428304 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE HE1 H 9.250674439316555 11.136955462612885 9.166887414721357 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE CZ C 9.027715226075712 13.121914555876275 8.361513996790222 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE HZ H 7.98117659534057 12.996001768732484 8.126348189093093 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE CE2 C 9.667687151091425 14.334596559604371 8.078957407292672 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE HE2 H 9.114841232058872 15.14418128957319 7.625819406781224 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE CD2 C 11.024311191328707 14.497817094445736 8.383801963909924 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE HD2 H 11.51800382719335 15.433314721146855 8.165829799570671 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE C C 14.323550683521052 12.614351567803139 11.336333690147804 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 7 PHE O O 14.822419154101032 11.704184212365963 12.014806724106275 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL N N 14.211459502524647 13.871805457867412 11.721879303504476 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL H H 13.803177950457888 14.582715421095875 11.149242247050335 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL CA C 14.675660204354523 14.352134382081786 13.031345575348768 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL HA H 13.846703092451783 14.787390249158438 13.569660101902125 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL CB C 15.24451418849757 13.17926772668993 13.83240042106609 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL HB H 16.073449127912774 12.744026316445732 13.294040064313755 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL CG2 C 14.155862147021901 12.123129446562963 14.033170384691152 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL HG21 H 13.246108807334409 12.46149382274841 13.559610987621227 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL HG22 H 13.990815456271848 11.985073786621944 15.091518303538187 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL HG23 H 14.480103655820674 11.194678442055132 13.58680028164051 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL CG1 C 15.727661725090591 13.679201871853069 15.195314292459582 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL HG11 H 15.550000844287977 14.742333774678915 15.263043616415157 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL HG12 H 16.784029303387747 13.475551533441969 15.29025728527523 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL HG13 H 15.182055392948746 13.164394132797232 15.97228714580266 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL C C 15.737617326479183 15.43503275843817 12.830153901301072 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 8 VAL O O 15.47580140359911 16.48003518908647 12.216132430897368 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL N N 16.910220944871522 15.142274717733589 13.360902073421823 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL H H 17.088546797718063 14.288899283222564 13.85074925161077 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL CA C 18.07052003448165 16.04160371278958 13.284655988830146 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL HA H 18.888220748319018 15.533522345832319 12.795147092243122 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL CB C 17.695358494308614 17.291486193462827 12.485939821638201 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL HB H 16.877640275866543 17.799521283307417 12.97546750769045 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL CG2 C 17.270995380265205 16.88554109325151 11.073132532760308 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL HG21 H 17.338919796636112 15.811666213571568 10.980509052204859 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL HG22 H 17.928232213624263 17.359108403222308 10.358867987580911 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL HG23 H 16.25326183132666 17.20597446856256 10.905977012214702 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL CG1 C 18.903016721397695 18.227522401902092 12.406581548676925 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL HG11 H 19.73108335055586 17.778698318072834 12.935034661210674 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL HG12 H 18.64545986144417 19.1730350620696 12.860531288241768 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL HG13 H 19.165112952513926 18.376173050336874 11.369466008801194 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL C C 18.51802764563597 16.417682970602385 14.698587119491968 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 9 VAL O O 18.879291402999876 15.54901929174963 15.506369227679835 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE N N 18.47712459444052 17.713280616672172 14.947893794843516 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE H H 18.180161112900336 18.38869120459666 14.272887699796197 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE CA C 18.86404318159225 18.292064263022688 16.242576606094126 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE HA H 18.03029124492566 18.840694055781647 16.655206163080916 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE CB C 19.262462870921222 17.170479570186647 17.203934728961762 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE HB H 20.28672441175361 17.310976019115362 17.516263300352893 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE CG1 C 19.12534886612142 15.82039393551558 16.497274668398493 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE HG12 H 20.085095574169664 15.325541803089546 16.477082686794056 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE HG13 H 18.414579489114363 15.205891075310975 17.02980938107599 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE CD1 C 18.635525334130005 16.041975633672294 15.064838152876028 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE HD11 H 18.504445562176265 17.100914472402742 14.897904867070263 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE HD12 H 17.69456145573095 15.528892974008945 14.931671878624108 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE HD13 H 19.369865919792343 15.648886441238437 14.377360965081452 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE CG2 C 18.346935627059594 17.200011256272518 18.42942959134053 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE HG21 H 17.638469386726836 18.007742254508575 18.319673892196935 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE HG22 H 18.94769950575091 17.354642230488484 19.31349526569393 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE HG23 H 17.823438275873894 16.258009547067438 18.500022762776677 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE C C 20.025226421083605 19.267236285548798 16.03863317457597 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 10 ILE O O 19.904850890636048 20.25895450887776 15.30405525438109 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS N N 21.119171561244237 18.9461124082433 16.703887730529356 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS H H 21.183253461884053 18.1376475575198 17.2889331092437 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS CA C 22.351991834284494 19.7450134036339 16.650864546365025 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS HA H 23.16432102850101 19.130063226088943 16.292594184685306 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS CB C 22.152026755849455 20.9290151671485 15.702680121343453 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS HB2 H 22.292467788596355 21.852298336064948 16.245104861757948 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS HB3 H 22.870283389322427 20.8712516369891 14.898210808222846 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS CG C 20.735585296850207 20.88679306813758 15.125782556748236 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS HG2 H 20.209471454487815 21.790232372675735 15.396710112724818 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS HG3 H 20.787286940030462 20.809185754961902 14.049815950513981 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS CD C 19.99131282312592 19.674644930366707 15.689391720449139 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS HD2 H 19.114928409410048 20.007669283325672 16.225530911731866 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS HD3 H 19.6927437409825 19.026622576226742 14.87863674857411 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS CE C 20.91160245441355 18.90881683909873 16.64200614487385 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS HE2 H 20.468273236178888 18.881431277381292 17.62643965099095 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS HE3 H 21.046088580294132 17.90038442933386 16.27954559587769 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS NZ N 22.216118955271458 19.582928851893797 16.710633962185035 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS HZ1 H 22.206204344871555 20.389171450797313 16.119131999201038 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS HZ2 H 22.932269826449208 18.954895267273933 16.406164347443475 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS HZ3 H 22.39725548988765 19.86327194656935 17.653288355425193 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS C C 22.70466671604751 20.232507031014276 18.057587796862318 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 11 LYS O O 22.917946559918903 19.412227944063943 18.962714280488363 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 12 ALA N N 22.74940826983355 21.546517974158167 18.174948664004756 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 12 ALA H H 22.56891133628122 22.167883239416188 17.412501246729942 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 12 ALA CA C 23.0690130452904 22.22708466282377 19.438112095195663 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 12 ALA HA H 22.250765905548498 22.87542026655694 19.714757456503754 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 12 ALA CB C 23.288552615574098 21.185573879979856 20.537183329807963 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 12 ALA HB1 H 23.155322382419104 20.199030923427816 20.11839604185837 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 12 ALA HB2 H 22.5702260448673 21.35065910351682 21.326584304904593 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 12 ALA HB3 H 24.291468505383282 21.28897405267712 20.92431149327786 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 12 ALA C C 24.319170867413437 23.091938153525444 19.264809550902694 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 12 ALA O O 24.348927226326254 24.012348469435405 18.434412397052863 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU N N 25.316144536611404 22.760759700257378 20.064036973787086 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU H H 25.259397270451576 22.011496000556427 20.723873056533268 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU CA C 26.608951507251803 23.460438211909754 20.063588521349768 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU HA H 27.399066753010594 22.756693075011228 19.847115027802992 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU CB C 26.595359179991174 24.55629639334058 18.99596967209529 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU HB2 H 26.75823095664645 25.516218865906975 19.463325771582948 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU HB3 H 27.379106706718083 24.368256996700847 18.277094792607933 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU CG C 25.24072362235518 24.558587815094945 18.28473330644231 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU HG H 25.38700479736694 24.371649815333942 17.231141310089033 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU CD1 C 24.351279855265737 23.464257156354563 18.878223076345108 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU HD11 H 24.895960328478843 22.95293184805261 19.65813954872366 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU HD12 H 24.083658972842844 22.767056828722147 18.09803665045858 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU HD13 H 23.461003590200942 23.918309267481398 19.287667755075567 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU CD2 C 24.56838161772084 25.920038438032798 18.472638448892194 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU HD21 H 25.214181109624686 26.55253541535122 19.063646640575644 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU HD22 H 23.625541356472205 25.779503597133214 18.98028231318988 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU HD23 H 24.40188407602071 26.36671267580261 17.503535365305254 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU C C 26.865901284188368 24.057983388737888 21.448441035603317 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 13 LEU O O 26.92970847894193 23.335265645160362 22.454029285667435 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU N N 27.005360669791006 25.370595434244144 21.4493554932194 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU H H 26.94817601901742 25.9249540339261 20.619044431824594 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU CA C 27.25859476694984 26.14796496694302 22.67102205402139 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU HA H 26.472983795295548 26.877211600971926 22.802987355032894 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU CB C 27.28891866692725 25.207033534124307 23.877101824300528 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU HB2 H 28.25343841364504 25.270300634194758 24.358868391153468 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU HB3 H 26.517583150212307 25.493512692734292 24.5766526123305 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU CG C 27.045563212531686 23.77068474289189 23.409576225863603 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU HG2 H 27.89556511280722 23.158013270177342 23.671359588105958 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU HG3 H 26.159709834194082 23.381225159314397 23.889143861911577 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU CD C 26.853012093700183 23.754107866374238 21.8918314560639 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU OE1 O 26.90837160502385 24.81256293774856 21.248241361330376 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU OE2 O 26.641597968566778 22.682217950999807 21.30535374918682 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU HE2 H 26.515747636265743 22.671383381399625 20.313363675667283 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU C C 28.58706433146433 26.89452806999496 22.53423001560961 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 14 GLU O O 28.745467344809196 27.71549703649706 21.618523476889443 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP N N 29.479872881127747 26.5743339504764 23.452254393252794 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP H H 29.30369135649345 25.9036869508571 24.172804649847826 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP CA C 30.821889711812783 27.17177057267008 23.506663884465045 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP HA H 31.565942118165534 26.390288533052463 23.461145415104617 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP CB C 30.99255983236325 28.149244315801734 22.342053776363546 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP HB2 H 31.141659186729914 29.14676482575585 22.72821735238474 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP HB3 H 31.833552069276102 27.844689314736893 21.736761779492735 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP CG C 29.70954009978514 28.179032545849186 21.509063416504237 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP OD1 O 28.7442076531505 27.47081751293377 21.83180907221182 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP OD2 O 29.635039461288777 28.911389607172296 20.511214323081322 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP HD2 H 28.79646443025352 28.930859095074542 19.966776212397434 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP C C 31.00712402338238 27.888523491670362 24.845638647249846 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 15 ASP O O 30.91898663513861 27.25276824268978 25.906603815310667 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 16 GLY N N 31.255386146825753 29.18009964682811 24.733401879812302 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 16 GLY H H 31.316903209636536 29.648300410573334 23.8519237485966 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 16 GLY CA C 31.46611293167922 30.058603401785064 25.89302486112387 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 16 GLY HA2 H 30.71947728680582 30.838946022806176 25.893861712084107 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 16 GLY HA3 H 31.38416083481047 29.480943845840166 26.80186664270167 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 16 GLY C C 32.85926020405027 30.685775251138107 25.81119539627846 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 16 GLY O O 33.184140846271816 31.396489772269206 24.848419481844456 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL N N 33.639298187344004 30.39653908160227 26.83602871020068 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL H H 33.34587822189854 29.81906066603929 27.597883948048956 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL CA C 35.0168581075325 30.894571731125115 26.959285476398673 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL HA H 35.69661469736435 30.058588223684378 27.033195195410393 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL CB C 35.36893373168115 31.730843102380863 25.727379286402428 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL HB H 34.68913938290111 32.566797990635074 25.653493151926767 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL CG2 C 35.25024331348066 30.864434582469993 24.47193164762734 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL HG21 H 34.94572469194122 29.868888683394633 24.759258751582223 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL HG22 H 36.20995213179662 30.827839420324555 23.977947972946403 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL HG23 H 34.51322328598757 31.29924033040591 23.813034437636947 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL CG1 C 36.80272057528848 32.24920349186272 25.85566687803718 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL HG11 H 37.221295154443425 31.898637319980633 26.787492383973966 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL HG12 H 36.788826452425916 33.32901855580121 25.84129768395606 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL HG13 H 37.38654784974867 31.87733205628631 25.02665696151273 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL C C 35.14485062479867 31.7301644426582 28.234551193184533 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 17 VAL O O 34.91675782813321 31.23484557347318 29.348208643924984 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN N N 35.509156927406536 32.981051165374126 28.02250529417511 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN H H 35.68572743828102 33.349646142852286 27.109838543785134 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN CA C 35.69152364885763 33.956616712446454 29.106901128908316 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN HA H 35.03436881791762 34.79877091605102 28.94776622318206 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN CB C 35.36015327412403 33.29722078141855 30.44715878822068 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN HB2 H 36.22925972028506 33.32694366565579 31.087604436258914 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN HB3 H 34.54706580022542 33.82909720902843 30.918747929570717 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN CG C 34.94944271442603 31.842265404435068 30.211953346973875 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN OD1 O 34.92130095929266 31.363476134807403 29.068463556657168 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN ND2 N 34.64274666919243 31.185882000392567 31.315356492342403 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN HD21 H 34.69146116400372 31.647004084460626 32.20135498081742 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN HD22 H 34.36168674355952 30.227499709752617 31.265269536046887 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN C C 37.13412442142848 34.46623180833004 29.097134989535185 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 18 ASN O O 37.580487521001054 35.04489019113829 28.095379289278466 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL N N 37.79555898086112 34.22716606950299 30.214163205195263 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL H H 37.38997882925585 33.75511746908489 30.996898702963925 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL CA C 39.194121353768494 34.631076619967985 30.418563891164812 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL HA H 39.79254146902142 33.75883948911295 30.636499308010258 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL CB C 39.72028548196741 35.3067993025606 29.150711344975306 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL HB H 39.12182344495825 36.17901330575342 28.93279848259598 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL CG2 C 39.63859264771748 34.326448494858184 27.978901425610335 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL HG21 H 39.22806804584733 33.39148536234825 28.330630845482645 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL HG22 H 40.63101280172745 34.16742776580415 27.58366132346596 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL HG23 H 39.00037481720818 34.744540865163906 27.214521373928388 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL CG1 C 41.175932016479315 35.72719587005048 29.36345486440397 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL HG11 H 41.48144986916167 35.44465468733753 30.360063822050183 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL HG12 H 41.2537890203248 36.79774016021524 29.243983937208398 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL HG13 H 41.79613579209846 35.22903019782258 28.632990400916096 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL C C 39.28075310074167 35.582219366399826 31.613855624918195 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 19 VAL O O 38.91645104685616 35.223178306349276 32.74344561884683 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE N N 39.76549194909576 36.77376350936821 31.31779660592433 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE H H 40.050638925993255 37.031753668884996 30.394686493771548 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE CA C 39.93434311963416 37.839932046692596 32.315631269754704 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE HA H 39.36625408406219 38.70778607871712 32.014791911527034 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE CB C 39.434163224220434 37.34930379602361 33.67577975588485 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE HB H 40.24399546322644 37.38017906412897 34.3896554839938 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE CG1 C 38.92498695342782 35.9125523758908 33.543928345347226 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE HG12 H 39.495199853917 35.26730913227095 34.19578607321106 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE HG13 H 37.88190697625112 35.87343088564709 33.82115345768614 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE CD1 C 39.08573640327232 35.44540391408898 32.09588420186831 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE HD11 H 39.52105718000385 36.244905974449296 31.514771158198993 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE HD12 H 38.11453094328754 35.1885474819138 31.699418792982325 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE HD13 H 39.73244803052884 34.580688216613275 32.07512543486558 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE CG2 C 38.295927487860816 38.251716384958385 34.15637401329811 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE HG21 H 38.11985471954023 39.01934899797754 33.41736207538205 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE HG22 H 38.57789333144735 38.703003234940276 35.09618012882466 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE HG23 H 37.405290941805426 37.65495478167286 34.28691988405533 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE C C 41.40995731564249 38.23671515239369 32.39325745104423 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 20 ILE O O 42.00641796796258 38.67571298160307 31.39871453098775 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 21 GLY N N 41.94987159033162 38.06579882936489 33.58559982007367 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 21 GLY H H 41.43996708968779 37.70884916634016 34.36827749210073 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 21 GLY CA C 43.35437941059881 38.38318325049411 33.881446057411324 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 21 GLY HA2 H 43.86318714192319 37.490019601047884 34.21276686953996 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 21 GLY HA3 H 43.8335090322414 38.76088113789436 32.990278730690264 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 21 GLY C C 43.41654831166205 39.44374534853299 34.982465120096734 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 21 GLY O O 42.927058849945084 39.231682107083586 36.10185302075724 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU N N 44.023147104746585 40.55875276753317 34.62025454836193 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU H H 44.407724092887506 40.697858419413365 33.70770309347982 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU CA C 44.19365953165873 41.70683791832697 35.52232221927658 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU HA H 43.72840585918297 42.57887550736793 35.087018237851424 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU CB C 43.53830676241371 41.398254328871765 36.869982721263085 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU HB2 H 44.283036477269015 41.44229252825818 37.650904216359415 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU HB3 H 42.76466015587707 42.12510365330486 37.06888239562843 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU CG C 42.92395906382831 39.99759857660748 36.82948233429596 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU HG H 41.86119802474203 40.06531907871971 37.00935173161261 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU CD1 C 43.169771316307575 39.37246778589315 35.45482319709698 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU HD11 H 43.71916300106252 40.07283452363684 34.843222590425 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU HD12 H 42.2184474629042 39.149173991297545 34.994907009147475 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU HD13 H 43.741175990802674 38.4644056835739 35.57859722100281 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU CD2 C 43.56941400109834 39.126220465516596 37.90882844371505 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU HD21 H 44.30494585658732 39.7118934018846 38.44022301826786 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU HD22 H 44.04405844572791 38.27777917648372 37.43844549021476 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU HD23 H 42.80423908217171 38.78822735978223 38.59195954139603 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU C C 45.685035402742365 41.99828789664875 35.700521079369665 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 22 LEU O O 46.399998352763426 42.28629997456948 34.729193613105025 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR N N 46.10350024267173 41.91182444559877 36.949445171478125 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR H H 45.49967215984131 41.67681300729035 37.71112835381154 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR CA C 47.498750329527724 42.15240604789012 37.344790301562384 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR HA H 47.89213277319979 41.271827556983936 37.83082720043029 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR CB C 48.33430496100239 42.46516007519555 36.10183684761563 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR HB H 48.76936630672673 43.448895757790204 36.198717314912656 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR CG2 C 49.44866849180196 41.42618104840396 35.961778232872334 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR HG21 H 49.376208449966015 40.72085824123507 36.77643728592562 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR HG22 H 50.40405238748326 41.9287986623904 35.993672412287054 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR HG23 H 49.33402956826785 40.91257413707634 35.01866320778547 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR OG1 O 47.50346940000783 42.42626219523211 34.95092455571775 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR HG1 H 46.56467605340639 42.2040559326917 35.214157208070546 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR C C 47.55395575523989 43.31356661822928 38.33955580323314 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 23 THR O O 46.95337860623115 43.25556759230027 39.4228578039379 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG N N 48.28084583025575 44.33672490921544 37.93068165523252 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG H H 48.75326177784823 44.3515892711489 37.049431280364736 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG CA C 48.46815547699919 45.556026285975925 38.730131048865985 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG HA H 48.1169784139865 46.41062830324444 38.1709082353189 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG CB C 47.675081577833545 45.43828856885608 40.033231786676495 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG HB2 H 48.350481069243706 45.50717662168411 40.87316634119703 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG HB3 H 46.950702975277125 46.237512378228224 40.087241372753674 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG CG C 46.95144249085783 44.09073274348332 40.06983344999377 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG HG2 H 47.28629428718655 43.525483941847384 40.92701963714433 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG HG3 H 45.8865160851406 44.25581959397623 40.14109476416676 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG CD C 47.262119326741015 43.310153904091884 38.79113235450952 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG HD2 H 47.74315446830347 42.37755089795347 39.0465866913698 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG HD3 H 46.34337623683027 43.107886398433685 38.26066172988153 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG NE N 48.15636410479585 44.10491587994231 37.9369779406135 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG HE H 48.341436242943765 43.81299364414707 36.99861249371679 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG CZ C 48.56662421212073 45.32597165289769 38.34096990593352 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG NH2 N 48.161727819558344 45.809867481395266 39.511783235464506 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG HH21 H 47.55339805035422 45.26921321461043 40.0928407676482 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG HH22 H 48.465624129897435 46.71435325451827 39.81103650408553 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG NH1 N 49.37570275127695 46.04504206290601 37.5681634766887 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG HH11 H 49.68013615131668 45.68121080188248 36.68785266882465 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG HH12 H 49.67959918179627 46.94952777332487 37.86741681278658 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG C C 49.95765375654753 45.752231731385734 39.01961025514301 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 24 ARG O O 50.77560592752254 45.884049549039354 38.097016990157066 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 25 GLY N N 50.25772598064167 45.764448241049 40.304992515675785 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 25 GLY H H 49.57268429782848 45.65521632839628 41.02526071715818 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 25 GLY CA C 51.62874276495057 45.93983861741247 40.805443589344776 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 25 GLY HA2 H 51.912967821157935 45.07539807990359 41.38712973086134 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 25 GLY HA3 H 52.30520830153117 46.050448527792405 39.97084193691314 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 25 GLY C C 51.69465529062879 47.190303455822935 41.68458700159929 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 25 GLY O O 50.999821388764616 47.28966720286486 42.7068065075006 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE N N 52.53731049030676 48.1085584273464 41.2496845295419 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE H H 53.083814727399876 47.996879326817435 40.419708085692854 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE CA C 52.75614034207521 49.3866247127354 41.9421873455947 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE HA H 52.527476435031936 50.20260070229626 41.27263817281273 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE CB C 51.84618308349782 49.46384192181047 43.16975209037913 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE HB H 52.44972921254181 49.56865578905584 44.05921609529795 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE CG1 C 51.01181969743184 48.185084761805584 43.26731119134589 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE HG12 H 51.22271089018034 47.68814125547895 44.20271065095556 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE HG13 H 49.9622967735689 48.435668509338974 43.2213817840402 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE CD1 C 51.36556812982383 47.25541401651284 42.10478193821729 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE HD11 H 52.120983282958875 47.72764331873274 41.49425141053174 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE HD12 H 50.47779109307708 47.07365901115409 41.51723011603533 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE HD13 H 51.74181786170106 46.32398901260396 42.50137202136715 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE CG2 C 50.915620331578374 50.671325227445024 43.03961007638419 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE HG21 H 51.12635856189713 51.179068725674625 42.10999400994341 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE HG22 H 51.08743178181426 51.33887308105691 43.871031017546464 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE HG23 H 49.89150492464934 50.328519184967334 43.048080213839135 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE C C 54.22616792614625 49.50001591208984 42.350918614807014 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 26 ILE O O 55.12906413720097 49.47427116947713 41.50138011424217 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP N N 54.41381516698977 49.622713315011964 43.65173912463668 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP H H 53.66226659275206 49.640009799930326 44.311190087309974 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP CA C 55.746218882213526 49.74612685689027 44.260319046629725 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP HA H 55.88512995976467 48.957983626258596 44.985532155474424 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP CB C 56.81482069841891 49.67017117455205 43.167972579076604 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP HB2 H 57.35861261961415 50.60254264537779 43.13090669813207 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP HB3 H 57.48262238483403 48.846843163438606 43.37430237923706 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP CG C 56.14039160517568 49.491086271978276 41.80636547410471 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP OD1 O 54.904227027808915 49.43062382404685 41.729936070699225 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP OD2 O 56.82995998900492 49.406407902844435 40.77927003478318 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP HD2 H 56.38915664868212 49.28935901991019 39.88933072552434 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP C C 55.8402458372569 51.07240611474776 45.01731453826423 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 27 ASP O O 55.060795297927 51.309324097670434 45.95215503255045 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR N N 56.79129379044994 51.875282739720085 44.57765892954999 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR H H 57.3963141043926 51.63786921546994 43.8176686413095 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR CA C 57.0555918732667 53.19821781599899 45.161516267847965 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR HA H 56.95486554699366 53.9553269856126 44.397945704520865 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR CB C 56.05246273270482 53.469705822223865 46.28442592685189 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR HB H 56.583398955001506 53.62063818890274 47.21271803671773 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR CG2 C 55.241032642185765 54.72330780139244 45.951314536356776 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR HG21 H 55.573215864884574 55.11500645740707 45.00124792704408 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR HG22 H 55.39551471041737 55.45859201211896 46.72713185554236 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR HG23 H 54.19493625991794 54.46060622237481 45.89590395898245 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR OG1 O 55.17651920744443 52.35973801045319 46.415171005183154 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR HG1 H 55.41408096104861 51.65585969647703 45.74575354773333 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR C C 58.48903436654369 53.24326113616662 45.6945393726275 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 28 THR O O 59.45674099344562 53.06245938343939 44.94058006728539 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG N N 58.572988349520955 53.485524069700276 46.98939864615936 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG H H 57.77127473804395 53.626986983235234 47.570125371277726 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG CA C 59.85334857421502 53.5714530766114 47.70647185365404 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG HA H 59.872983321610064 52.83636318633322 48.497456949975515 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG CB C 61.002368694291405 53.303365460863205 46.73241759110252 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG HB2 H 61.65301261218416 54.16466639364014 46.6974420567408 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG HB3 H 61.56273902644629 52.442120473726604 47.065046897793685 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG CG C 60.43571629400176 53.035214815503984 45.33674563785129 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG HG2 H 60.81972859575674 53.770323436643025 44.64497258263372 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG HG3 H 60.72945505151778 52.047777478517716 45.012577254822425 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG CD C 58.90895061163948 53.1245460785803 45.380407853218266 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG HD2 H 58.57448377808511 53.90168663235007 44.70915187400045 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG HD3 H 58.48421008467138 52.179140661482286 45.076756449846364 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG NE N 58.47551176237467 53.439396302947095 46.7493125921531 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG HE H 57.506604809108474 53.38784573812084 46.99130816066317 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG CZ C 59.39203615512029 53.60009578040898 47.727401943807024 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG NH2 N 60.68714147693288 53.47355005080539 47.45246831929627 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG HH21 H 60.98199799807058 53.25936623128571 46.52124067612918 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG HH22 H 61.366048418656995 53.5925866247289 48.176978953136356 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG NH1 N 58.99987718608613 53.884960174421145 48.965934839690284 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG HH11 H 58.026113852541144 53.98010729615814 49.17265202685313 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG HH12 H 59.67878413556083 54.00399689623664 49.690445441969075 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG C C 59.99220606362101 54.95819292377388 48.337796735454475 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 29 ARG O O 59.16815030305567 55.36671615991517 49.16944623654424 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE N N 61.04160944321875 55.63805287961599 47.91478003861532 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE H H 61.68813493876446 55.278805290528865 47.24176744338068 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE CA C 61.36420589626 56.9908574800997 48.390964168453145 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE HA H 61.39369608835755 57.670306343529596 47.55198880334937 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE CB C 60.29390708511021 57.45115579159528 49.3826727101822 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE HB2 H 60.75326205130031 57.6572654683079 50.33813694755535 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE HB3 H 59.81974189178757 58.34724229503167 49.01038728138112 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE CG C 59.237795928296485 56.34278461963109 49.54923336615956 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE CD1 C 59.36338686104441 55.143601050837155 48.8377661362825 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE HD1 H 60.20092082719705 54.99581568720215 48.17211124481618 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE CE1 C 58.403285745859336 54.13599092817365 48.98918483581857 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE HE1 H 58.50017022847362 53.21090637631558 48.44033871745818 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE CZ C 57.31759360100688 54.327564272588724 49.852070780516996 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE HZ H 56.576944170529124 53.550264958991924 49.96887955977639 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE CE2 C 57.19200246174199 55.526747759006085 50.5635381127852 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE HE2 H 56.354468517163916 55.67453288681212 51.22919308375439 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE CD2 C 58.1521034546515 56.534358022062506 50.41211957217557 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE HD2 H 58.055218899284924 57.45944244639473 50.960965892639216 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE C C 62.74484838842604 56.98369969630031 49.0502630289173 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 30 PHE O O 63.75563837104782 56.65415873203436 48.41205742916652 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS N N 62.73639025257635 57.351673146728544 50.31790814415713 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS H H 61.90208682107745 57.61188775067992 50.803939155595266 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS CA C 63.95255611218415 57.415531517022046 51.14117164667741 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS HA H 63.84203501133734 56.7668098350956 51.99752750633114 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS CB C 65.15508377299722 56.96311754059524 50.310419739447674 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS HB2 H 65.87613137199348 57.765207805224925 50.254369225933885 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS HB3 H 65.61047648159614 56.10149975108311 50.775857553176124 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS CG C 64.69091546330029 56.5950615184064 48.89975235935543 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS CD2 C 65.42369713354228 56.13328818889082 47.79984493181971 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS HD2 H 66.49074462432651 55.98924547010535 47.88387730815828 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS NE2 N 64.51082297462885 55.93942946046873 46.71634162615345 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS HE2 H 64.73889826790244 55.61523774871794 45.79825590323306 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS CE1 C 63.20391275099492 56.292510083830074 47.177014602086366 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS HE1 H 62.357874593093655 56.218473283809644 46.509827911335634 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS ND1 N 63.197886077511754 56.69716740956633 48.46492616438702 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS HD1 H 62.39994193334377 56.98975318480502 48.99187844582814 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS C C 64.15185803258285 58.84589163275851 51.64639298063754 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 31 HIS O O 63.296014228768385 59.398610556385876 52.353240346472425 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS N N 65.28716133432175 59.39812109802589 51.26099815811813 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS H H 65.95716066533929 58.92393522848345 50.68981635031756 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS CA C 65.67945296672694 60.76506158067605 51.63312861394123 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS HA H 65.83823709738859 61.349966016374516 50.73921894644265 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS CB C 64.56963813717302 61.404067594973306 52.47031573176306 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS HB2 H 64.9602004024032 61.67305679700659 53.44062806233755 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS HB3 H 64.20617292690214 62.28970647116944 51.97037882115339 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS CG C 63.42150253190404 60.40731208343008 52.64108749340569 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS CD2 C 62.2046292003378 60.53949146123344 53.32060779497821 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS HD2 H 61.967607992608656 61.462287213351374 53.82920295781095 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS NE2 N 61.48624977858975 59.311743710043864 53.17409391903155 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS HE2 H 60.58324170035615 59.103441820957975 53.549842150761386 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS CE1 C 62.289749739927025 58.425690402733125 52.39038657651029 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS HE1 H 61.93082099468424 57.43383282342356 52.15846247060115 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS ND1 N 63.4642675131984 58.97867422840862 52.01995850902085 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS HD1 H 64.1785663474273 58.54413097595098 51.47137001373249 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS C C 66.99237869400409 60.72313289011839 52.417582520818236 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 32 HIS O O 68.02346572017407 60.25482743123428 51.91245920390006 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 33 SER N N 66.90506163271692 61.219871111357136 53.63742964601149 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 33 SER H H 66.05654485525397 61.59050302561822 54.01512166670437 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 33 SER CA C 68.04646054228613 61.27761537444195 54.56196964700068 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 33 SER HA H 67.80830334618504 60.73103232402257 55.46248517248409 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 33 SER CB C 69.27426943851681 60.65321247791104 53.896006998203234 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 33 SER HB2 H 70.06207527038447 61.389141446475634 53.831426682317385 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 33 SER HB3 H 69.61392127378907 59.81279842964984 54.48315344584517 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 33 SER OG O 68.93133804436908 60.21111474241817 52.59088342960891 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 33 SER HG H 67.96868014387083 60.40795707377641 52.405026325376284 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 33 SER C C 68.32033469698865 62.7336829853796 54.943754890582724 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 33 SER O O 67.45580979794995 63.41888097637136 55.51005908069094 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU N N 69.52697047182716 63.15680607567545 54.61603992935592 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU H H 70.20183516192711 62.5774035950561 54.159038380662224 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU CA C 69.99864055951659 64.52180125212561 54.89029452049506 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU HA H 70.28261721417593 64.99760161807248 53.96327167068473 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU CB C 68.8779349088454 65.32501863984268 55.55343898822086 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU HB2 H 69.2041843730498 65.66304361967204 56.525910320865094 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU HB3 H 68.63453896122893 66.17882819103234 54.93848553008086 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU CG C 67.63992080345558 64.43975550401625 55.710060084039064 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU HG2 H 67.38356045342293 64.36120934424976 56.75624838659947 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU HG3 H 66.81391487352217 64.87699390976356 55.16882365423086 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU CD C 67.93533332183034 63.04639816305309 55.15132340471306 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU OE1 O 69.04998101001499 62.79506173213971 54.6696694279087 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU OE2 O 67.06010492974761 62.168477547694515 55.18014489793994 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU HE2 H 67.25318503518115 61.257786435998355 54.81495758714809 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU C C 71.23059764983373 64.46338673329338 55.79570568900339 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 34 GLU O O 72.24899199392915 63.86453190425333 55.419081370482935 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS N N 71.07991369056992 65.08877815467429 56.948346158949356 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS H H 70.23590949206219 65.55877826720267 57.20671954597797 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS CA C 72.13781129346978 65.15651516206059 57.96675886690383 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS HA H 71.77767582994696 64.72532997486051 58.88913724639328 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS CB C 73.36205355261023 64.37668932419469 57.48302085311526 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS HB2 H 74.2113308439822 65.04113301755842 57.42266562628118 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS HB3 H 73.57804688241707 63.578534243334765 58.177783719907666 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS CG C 73.07708895100656 63.78633489776329 56.10056769315707 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS HG2 H 73.79229318500275 64.17295242454031 55.38964583784533 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS HG3 H 73.15900929036955 62.71035355267905 56.144763798489 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS CD C 71.66288170873123 64.17261477227265 55.66272565897378 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS HD2 H 71.71258064887343 64.74099582968482 54.745734338610866 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS HD3 H 71.07929663315903 63.27839694328143 55.50085216954222 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS CE C 71.00509814647116 65.02047363761876 56.75330167288897 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS HE2 H 70.74522661348857 65.98784926582408 56.34950559440777 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS HE3 H 70.11194245012629 64.52525046736412 57.104623471852264 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS NZ N 71.94254622045698 65.19238235906613 57.87247037517862 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS HZ1 H 72.79759108384401 64.71618467929422 57.667204568539276 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS HZ2 H 71.54067744808114 64.8118210463461 58.70534165998195 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS HZ3 H 72.12705162913913 66.16607907150716 58.0061583190949 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS C C 72.49855204476779 66.6197454475687 58.23081029064074 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 35 LYS O O 71.63393094717826 67.40659879117494 58.64420138501732 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU N N 73.76019905576433 66.91546050179736 57.979415054370165 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU H H 74.4212010083126 66.24314994646126 57.6461359882543 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU CA C 74.31897926736993 68.26247701118976 58.16437797675295 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU HA H 74.72096903452282 68.61729610982613 57.226877188996276 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU CB C 73.21627575577448 69.21137212435433 58.63823759961626 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU HB2 H 73.48427352037028 69.62289181335431 59.60012576174019 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU HB3 H 73.09936631453493 70.01275321199901 57.923730337503684 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU CG C 71.89959671940912 68.44193412464733 58.76161260622455 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU HG H 71.16305949082137 68.8812521846981 58.10517323681207 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU CD1 C 72.12456696333001 66.98011117477921 58.36999804438887 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU HD11 H 73.16143538034977 66.84393153071798 58.100259127976294 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU HD12 H 71.49067912729744 66.73977196102605 57.529270165488924 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU HD13 H 71.87668957479286 66.34879315883323 59.210470801645876 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU CD2 C 71.40145425948576 68.51199807112809 60.20655033688209 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU HD21 H 72.10152037603021 69.08932126792453 60.792217009661286 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU HD22 H 71.32865508720245 67.50978384782572 60.60236219095222 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU HD23 H 70.43074877440495 68.98519397503678 60.22126734932388 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU C C 75.45870655232304 68.20626706492394 59.183574753792065 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 36 LEU O O 76.46060512366742 67.50367436369224 58.983168235521894 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP N N 75.26170566795182 68.9570370342829 60.25125225338602 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP H H 74.44082902656422 69.51291315576442 60.38226094466594 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP CA C 76.22942057971008 69.0506279547885 61.353825912274026 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP HA H 75.7486759557388 68.77054906749414 62.27948271482658 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP CB C 77.42133601897781 68.13576639960525 61.06526771548246 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP HB2 H 78.3172539156849 68.7312054309061 60.96943674418095 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP HB3 H 77.52478977890542 67.41651789924859 61.86425395252831 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP CG C 77.20868511312214 67.42848439837474 59.72533052463103 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP OD1 O 76.18242881773153 67.64743863560383 59.064681539297915 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP OD2 O 78.06259681809678 66.63630800353809 59.3000172480665 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP HD2 H 77.92360933038137 66.17403223398773 58.42424125436425 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP C C 76.68718657835453 70.50229999194454 61.50874040312933 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 37 ASP O O 75.85895274638463 71.39001631706712 61.760907945335795 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS N N 77.98617107636453 70.67543781676746 61.350428350464945 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS H H 78.61492302549202 69.92481197105009 61.147372136057534 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS CA C 78.63765138158846 71.98888432369745 61.456879134646165 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS HA H 79.14757336658096 72.21381941598965 60.53179326502435 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS CB C 77.58140036672302 73.06134186602064 61.730865495552194 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS HB2 H 77.79863971571537 73.54900824669586 62.669688513541026 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS HB3 H 77.59428486465447 73.79098436345807 60.934714813618506 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS CG C 76.19920403302999 72.40921407350969 61.8027163815108 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS HG2 H 75.76598549395351 72.59002410971028 62.77535687054399 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS HG3 H 75.56163046913143 72.83200025642473 61.04038319526547 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS CD C 76.33404620714319 70.90203079890621 61.57662773232945 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS HD2 H 75.96425259861728 70.37357500257285 62.44287668679473 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS HD3 H 75.75989748491006 70.61555099541707 60.70790300052539 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS CE C 77.80613192073508 70.54943013135602 61.3540601391482 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS HE2 H 78.12907694600769 69.8550152099365 62.115568195742966 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS HE3 H 77.92472194680846 70.09699107025448 60.380594477502854 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS NZ N 78.61942561045984 71.77167300648536 61.42873150289315 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS HZ1 H 78.02609656766954 72.55640279667446 61.60806304883895 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS HZ2 H 79.09809527664547 71.90703788061319 60.561234124495904 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS HZ3 H 79.28731270799703 71.68298610632851 62.16769121673683 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS C C 79.67615526474513 71.95351514897942 62.579892321835416 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 38 LYS O O 80.62199907764958 71.15355526953502 62.52472261528564 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 39 GLY N N 79.45102618106672 72.82330644360891 63.54693944475258 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 39 GLY H H 78.67132345834298 73.44945502788364 63.54566878038673 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 39 GLY CA C 80.32409425861108 72.95797679894689 64.7218931082986 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 39 GLY HA2 H 79.75478507570344 72.75983734112206 65.61801134949619 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 39 GLY HA3 H 81.13769829147355 72.25151508090158 64.64867827821936 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 39 GLY C C 80.88665868212598 74.37965383717263 64.77895080567356 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 39 GLY O O 80.13400859091645 75.36132962494132 64.865151220766 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU N N 82.20438893451015 74.43805893627322 64.7281968420439 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU H H 82.78329651642055 73.62563605271114 64.65866217535658 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU CA C 82.95188016852507 75.70316946104813 64.76884532650122 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU HA H 83.55699984351982 75.79251115019268 63.87876199657521 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU CB C 81.96938992193434 76.87403621699143 64.83728411399497 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU HB2 H 82.1446120912252 77.43862912104777 65.74112709636269 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU HB3 H 82.11218466400194 77.51439377029844 63.97940769034314 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU CG C 80.53643473992092 76.33781950130897 64.84059962546803 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU HG2 H 80.03731442534821 76.65010371090524 65.7460042735204 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU HG3 H 80.00488682600287 76.7258684053804 63.98428487261398 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU CD C 80.56367894734647 74.80949641999051 64.77437104611073 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU OE1 O 81.6482387286816 74.21013175605026 64.72863152292565 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU OE2 O 79.5011994397816 74.17022000158804 64.766435018746 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU HE2 H 79.51900611302659 73.17131600493865 64.7231484403895 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU C C 83.88265574295934 75.70676486339556 65.98315328396967 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 40 GLU O O 84.75941584934507 74.83704605554027 66.09487138798313 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL N N 83.64827874872492 76.68629398940983 66.83637673321195 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL H H 82.92678399979052 77.36538376394591 66.70116428785047 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL CA C 84.42456284628747 76.87625931786475 68.07014991251623 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL HA H 83.76129657113609 76.8412461344001 68.92176720797683 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL CB C 85.46941082037874 75.76518514267168 68.19142151145479 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL HB H 86.13263791025796 75.80021788862689 67.33977450320646 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL CG2 C 84.7666553984663 74.40682918758066 68.23505439692106 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL HG21 H 83.69968113449073 74.56068730612807 68.169528126861 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL HG22 H 85.01130803601039 73.9140654040927 69.16442463171583 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL HG23 H 85.10447041576647 73.80923212515846 67.40129252578038 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL CG1 C 86.27737986941992 75.96290407939087 69.47555279380362 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL HG11 H 85.91405136775533 76.8415307349916 69.98781024142463 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL HG12 H 87.31887281735642 76.09010884912344 69.21960069154039 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL HG13 H 86.15626021880333 75.09338767162521 70.10457691063695 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL C C 85.09712228678637 78.25024206687036 68.04303687352225 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 41 VAL O O 84.4246777860822 79.28898480918978 67.96283754433195 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU N N 86.41454567576055 78.20457977513789 68.11167146954375 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU H H 86.92724000566186 77.34839745492498 68.17567427137223 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU CA C 87.25899813865784 79.40777673175106 68.10084531521402 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU HA H 87.94424043511312 79.3591493350221 67.2674915703174 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU CB C 86.37576344165862 80.64947998620443 67.96311583271552 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU HB2 H 86.5187427060753 81.2898879215224 68.82092391091587 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU HB3 H 86.64539074551213 81.18520141075267 67.06494894121158 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU CG C 84.90805582286777 80.22492541470932 67.8825697339981 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU HG H 84.48698878310326 80.56088564875301 66.9464963598108 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU CD1 C 84.81287758197415 78.70020279027095 67.96660504466499 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU HD11 H 85.8075452848576 78.29058164044503 68.06276515673345 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU HD12 H 84.34623953059761 78.32691886873512 67.06698949587346 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU HD13 H 84.21922844199926 78.43190554933345 68.827997743618 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU CD2 C 84.13212629067468 80.84917526978593 69.04409691489406 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU HD21 H 84.80972235569797 81.4404751217723 69.64211710719779 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU HD22 H 83.7032989177841 80.06057475288212 69.64461036328298 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU HD23 H 83.34840201476285 81.47685784515231 68.64636467251853 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU C C 88.07818911729551 79.46750252937488 69.39168181999283 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 42 LEU O O 88.87140238546904 78.56136468703347 69.68719314891517 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE N N 87.85367187138557 80.54478796669481 70.12068677971595 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE H H 87.20598804382576 81.25818604112966 69.85316323512575 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE CA C 88.53341438459987 80.80290431836062 71.39827284290149 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE HA H 87.79832690828027 80.90577641165721 72.18278786970214 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE CB C 89.46713752999526 79.63547734517594 71.72411830088198 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE HB H 90.48190650609975 79.99693306920423 71.80153779067733 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE CG1 C 89.38209513600522 78.58858777003192 70.61160316789191 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE HG12 H 90.35686452718748 78.4573722911517 70.1655009096444 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE HG13 H 89.0464157324823 77.64942500343622 71.02596138078016 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE CD1 C 88.3916804687536 79.05813030645807 69.54412553073408 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE HD11 H 87.9905799437114 80.01792701275335 69.83448521129037 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE HD12 H 87.5937132301256 78.3349608447433 69.46242909007275 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE HD13 H 88.90791839428587 79.14522379711406 68.59950220854441 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE CG2 C 89.04825772578077 79.00294789045051 73.05278158064051 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE HG21 H 88.19216919363473 79.53476454440619 73.44096139000797 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE HG22 H 89.87084584752742 79.0707900416574 73.74930603618971 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE HG23 H 88.79296622471897 77.96719897353623 72.88410875148998 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE C C 89.31846108481004 82.11266610481037 71.30274455547956 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 43 ILE O O 88.74482004753062 83.1848097473768 71.05975485671745 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 44 ALA N N 90.61653253716707 81.9761603692626 71.4996628817262 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 44 ALA H H 91.0482726564438 81.09533208783596 71.69393590621982 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 44 ALA CA C 91.55651262977605 83.1053883853917 71.45295531058373 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 44 ALA HA H 92.30483257571159 82.91980834293346 70.69666343633584 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 44 ALA CB C 90.79558795600592 84.38861382943001 71.11350573690129 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 44 ALA HB1 H 89.74859703688118 84.1542831875765 70.98981556649149 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 44 ALA HB2 H 91.1916436351131 84.80023841628014 70.19693321317796 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 44 ALA HB3 H 90.92191245478789 85.09602475950526 71.91973894740227 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 44 ALA C C 92.2702642086112 83.2481253788548 72.79872079790319 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 44 ALA O O 92.96157095114879 82.32583697687794 73.2559724954967 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN N N 92.07443025938137 84.41217541231703 73.38951409711972 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN H H 91.50996155983788 85.13610805128981 72.99290771609998 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN CA C 92.66664108960141 84.76005657217945 74.68919294795054 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN HA H 91.88087880034038 85.00046271130222 75.39003715727561 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN CB C 93.47410804928519 83.57206674715056 75.21604890274232 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN HB2 H 94.50495302354582 83.86677454847641 75.34607214518927 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN HB3 H 93.06833763319126 83.25343487932707 76.16485035453685 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN CG C 93.39600432491383 82.41804075366727 74.21453818035491 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN HG2 H 94.39011224914114 82.16966053851597 73.87328051171284 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN HG3 H 92.95349691076022 81.55632070247705 74.69205868723702 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN CD C 92.53647134510166 82.8367261557765 73.02004853907351 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN OE1 O 92.02413953477496 83.96464389533239 72.96603268423767 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN NE2 N 92.40905826463717 81.90226597333616 72.09649550170445 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN HE21 H 92.85614139020159 81.01592665523246 72.21699152661412 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN HE22 H 91.86545013387791 82.0806808938003 71.276338006873 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN C C 93.55941048789312 85.99225818651061 74.52937462745425 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 45 GLN O O 93.07576504434394 87.06008068408758 74.12509474636478 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE N N 94.82203929639728 85.7862670513001 74.85454578642064 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE H H 95.1644932303902 84.90365086070655 75.17659230975988 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE CA C 95.85027603579547 86.83383337221116 74.775589500042 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE HA H 96.64025469526074 86.51358894522528 74.11243241663634 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE CB C 95.2248743089096 88.12284746721602 74.23873267058029 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE HB2 H 95.33746990295614 88.90940272267285 74.97020594761211 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE HB3 H 95.72057339048246 88.40921201447468 73.32293910252125 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE CG C 93.72803964118657 87.89030444256993 73.96122663155006 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE CD1 C 93.15669594923486 86.63645623385294 74.20907938704612 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE HD1 H 93.76567327237021 85.8322839269457 74.59489490436957 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE CE1 C 91.79593717288667 86.42505345247694 73.95680106879293 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE HE1 H 91.35518628202816 85.45779908832078 74.14800185311519 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE CZ C 91.00652195112549 87.46749885847744 73.45666996957691 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE HZ H 89.95679367487743 87.3044167267771 73.26205533224842 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE CE2 C 91.57786542602331 88.7213471510858 73.20881713812729 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE HE2 H 90.96888791690503 89.52551939026907 72.8230017732023 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE CD2 C 92.93862418035778 88.93275016426604 73.46109538087366 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE HD2 H 93.37937486825138 89.90000463951867 73.26989469070173 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE C C 96.45297295606625 87.06245685131627 76.1631728811585 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 46 PHE O O 97.02310376158997 86.14426488682672 76.77101694388415 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR N N 96.30305438675711 88.29267123785816 76.6175924276078 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR H H 95.83715475760154 89.01108604849071 76.10104843585444 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR CA C 96.80606678219698 88.72892490029002 77.92815007844301 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR HA H 95.98458977479241 89.09767649705363 78.52447036057927 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR CB C 97.46348256359289 87.54586724614866 78.64164779378753 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR HB H 98.49981791567441 87.77599381550819 78.84027028193532 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR CG2 C 96.7380099127614 87.27958567932713 79.96213386812504 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR HG21 H 95.93472005351587 87.9930536299838 80.07208375723921 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR HG22 H 97.4394129454472 87.3863159681968 80.77640809949558 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR HG23 H 96.33972795377596 86.27580268757076 79.9483034919728 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR OG1 O 97.38432206830275 86.39249535331565 77.81710745461142 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR HG1 H 96.91847592089589 86.61554227564402 76.9608146090346 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR C C 97.80810515255023 89.8690620008434 77.7360396707753 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 47 THR O O 97.47153054838122 90.92970831209921 77.18891357753986 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU N N 99.01612293787795 89.60574779536984 78.1983802357285 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU H H 99.25503157603377 88.73850538177123 78.6352020056418 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU CA C 100.13032483040075 90.5611783722943 78.11709899871485 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU HA H 100.94609808510135 90.11682994796921 77.56621918658506 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU CB C 99.6628713078349 91.83004221992734 77.40129759269266 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU HB2 H 99.77566306705597 92.67775333172942 78.06089139396448 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU HB3 H 100.25869434273984 91.98281840546885 76.5135732881334 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU CG C 98.19157487947406 91.68147290558811 77.00872417130236 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU HG2 H 97.61199238795305 92.45929695480919 77.48356517276785 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU HG3 H 98.09502352548364 91.76436210837961 75.93624698795516 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU CD C 97.67822306822981 90.31356880125658 77.46282569265846 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU OE1 O 98.43812047162416 89.5304329438549 78.05176897415285 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU OE2 O 96.5022758036194 89.98807631750846 77.24191236682705 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU HE2 H 96.16675171697278 89.09402136047115 77.53871081877209 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU C C 100.62621112502845 90.88747764406196 79.527249870252 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 48 GLU O O 101.0595507921122 89.9832685148927 80.25678575511981 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS N N 100.53926303663106 92.16582093716491 79.84454877251339 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS H H 100.18124750380348 92.85910066313639 79.21909845489327 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS CA C 100.96007276218177 92.6974063972563 81.1488632122155 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS HA H 100.12288007400751 93.18525654670948 81.62584405799782 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS CB C 101.45261564254996 91.54959302202539 82.03250673711247 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS HB2 H 102.48306949405453 91.72236558618158 82.30584644094532 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS HB3 H 100.84721368296185 91.49731550753033 82.92534245632527 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS CG C 101.34297221163311 90.23114729098583 81.26401530266895 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS CD2 C 101.67070683103475 88.92769016491066 81.65592023115585 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS HD2 H 102.06958802312415 88.74468821930951 82.64273539885478 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS NE2 N 101.37647967274121 88.05501481469113 80.56195132737989 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS HE2 H 101.50524718372257 87.0635448210194 80.54179742541885 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS CE1 C 100.861736660219 88.8525675701712 79.49244252270704 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS HE1 H 100.5733874997607 88.38664382665968 78.56176002067299 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS ND1 N 100.79959751144332 90.16443274265163 79.80493021813736 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS HD1 H 100.47389729599648 90.90134970302447 79.21258507957982 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS C C 102.06580588542734 93.73485771855246 80.94404883637448 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 49 HIS O O 101.86711789603005 94.75493739107658 80.2676166016137 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR N N 103.20288137845974 93.43290505182306 81.54261716887599 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR H H 103.33023125441571 92.60040429894205 82.0818059164835 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR CA C 104.39501741790743 94.29039464006928 81.47610887154877 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR HA H 105.21633069316346 93.73268627852934 81.0508960071458 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR CB C 104.09834653531178 95.50913714107408 80.60000784077823 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR HB H 104.22266892398801 96.41004733561667 81.18250664570424 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR CG2 C 105.06413330941308 95.53156002545366 79.41356229475439 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR HG21 H 105.72397999874991 94.67924898573332 79.48115172321182 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR HG22 H 105.63865821733056 96.44552276369161 79.44507952801065 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR HG23 H 104.49561215722657 95.48536743254748 78.49647449275597 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR OG1 O 102.76320936346565 95.43484890361192 80.12221095061471 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR HG1 H 102.32253398496592 94.6056513864409 80.46606657191751 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR C C 104.79096317740965 94.72375754391554 82.88902198336947 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 50 THR O O 105.08616958354646 93.88644912861544 83.75468232039233 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 51 SER N N 104.78249247185954 96.03101099455787 83.07182461301329 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 51 SER H H 104.53902361123734 96.6801563534579 82.351176837102 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 51 SER CA C 105.13011633614627 96.6625437095091 84.3529273267091 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 51 SER HA H 104.29759339200363 97.25731733680067 84.6986873192641 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 51 SER CB C 105.44701817572667 95.57942020155771 85.38603748687905 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 51 SER HB2 H 106.46036325146586 95.70347609904975 85.73837537083382 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 51 SER HB3 H 104.76363096803868 95.66451021042121 86.217988030756 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 51 SER OG O 105.30728518026157 94.29924058543324 84.7876941752609 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 51 SER HG H 105.03449946105128 94.39697797565694 83.83059681660443 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 51 SER C C 106.33142054270316 97.58921262974546 84.15530944282864 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 51 SER O O 106.2775729176447 98.54553539785148 83.3678151761011 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 52 ALA N N 107.38296666919392 97.26825608015561 84.8858145938106 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 52 ALA H H 107.39348711238266 96.48901070948628 85.5124452446453 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 52 ALA CA C 108.64308975199994 98.02440742277439 84.85081391739801 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 52 ALA HA H 109.44955226558685 97.36687026382305 84.56156801600194 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 52 ALA CB C 108.52583706456387 99.16428976674455 83.83699935760573 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 52 ALA HB1 H 107.54276611093144 99.13807750944157 83.39058642053016 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 52 ALA HB2 H 109.28002407003036 99.03582859243927 83.07470034791285 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 52 ALA HB3 H 108.67388242957998 100.10484188818803 84.34674867780396 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 52 ALA C C 108.96027843697784 98.57749819101655 86.24163448550159 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 52 ALA O O 109.11444478156375 97.81922227177924 87.21057741062822 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE N N 109.04688838734131 99.89380025279486 86.28904479165655 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE H H 108.9168028942693 100.47739898690637 85.487489876485 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE CA C 109.34317720689592 100.63266300198312 87.52484204743234 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE HA H 108.53857236211321 101.32214111859183 87.73372254716135 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE CB C 109.48496603808502 99.64724552538895 88.68662870453662 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE HB H 110.47388291218411 99.73245892103994 89.11228371275439 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE CG1 C 109.27110401537081 98.22131964153263 88.17486868124263 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE HG12 H 110.15938445500869 97.63549834653713 88.35972366111517 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE HG13 H 108.43259244040892 97.77606027256915 88.68969149124848 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE CD1 C 108.98674907137519 98.25617699608377 86.6719291804271 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE HD11 H 109.00570019243936 99.2818334821079 86.3341870889073 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE HD12 H 108.0133801183395 97.82584729356118 86.4881648718953 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE HD13 H 109.74512177963139 97.68488225530642 86.15725137127905 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE CG2 C 108.43964299073593 99.96709412250809 89.7570942640267 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE HG21 H 107.85239257423996 100.8136516611433 89.43324649917054 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE HG22 H 108.94449805919992 100.20151275128052 90.68260458759302 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE HG23 H 107.80135242255214 99.10663384137372 89.89345169086849 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE C C 110.62982666247413 101.43977027659585 87.3404215003661 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 53 ILE O O 110.7191574278632 102.30640458334604 86.45805818722931 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS N N 111.58929796612846 101.12199169518736 88.18943959742612 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS H H 111.48457247762742 100.41669660748141 88.89057539833495 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS CA C 112.907140319186 101.77329119543379 88.18867961019322 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS HA H 113.67610184264704 101.02967798166834 88.039892324288 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS CB C 112.96688479014873 102.80209851771697 87.05780118867365 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS HB2 H 113.15204684016642 103.78212352724312 87.47212725427134 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS HB3 H 113.76399006760022 102.5426371000771 86.37684374351835 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS CG C 111.63508025911023 102.81004571630473 86.30471856001155 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS HG2 H 111.19352147317423 103.7938323022572 86.36463420537947 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS HG3 H 111.80546460996237 102.55434594896923 85.2693505603774 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS CD C 110.68751946340439 101.78653620798579 86.93357207019874 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS HD2 H 109.8000282462307 102.28867868632871 87.28939838117131 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS HD3 H 110.41197122059367 101.04919226067283 86.1941147273168 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS CE C 111.38765476408051 101.09629034706597 88.10586517547698 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS HE2 H 110.8296139629465 101.27359447571266 89.01336382722897 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS HE3 H 111.44155691967819 100.03410792793638 87.91808030172227 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS NZ N 112.74648208816382 101.63757055653515 88.25250801463282 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS HZ1 H 112.90508847780725 102.33417544509304 87.55280404694253 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS HZ2 H 113.41264423559346 100.89952965552284 88.14515988113779 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS HZ3 H 112.84603026977219 102.04720234771202 89.15931116592625 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS C C 113.14522437878401 102.44414530672901 89.54299517695613 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 54 LYS O O 113.14776584631372 101.76405879357826 90.57985384583263 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL N N 113.33425510416723 103.74850999998785 89.47019222156014 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL H H 113.32286645552529 104.25314545360276 88.6069348105656 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL CA C 113.58030206858761 104.58896802394277 90.65086630249161 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL HA H 112.81932170284126 105.35272692149393 90.71396402081116 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL CB C 113.5390216845122 103.7225025181074 91.91119696130332 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL HB H 114.29999766291469 102.95874360831814 91.8480465004259 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL CG2 C 112.1636051151259 103.06331843043291 92.03205022632778 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL HG21 H 111.55220388562385 103.36966785854459 91.1961443361965 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL HG22 H 111.70423822836973 103.37550907952485 92.95828947979777 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL HG23 H 112.28610825776609 101.99031148891021 92.02503765301148 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL CG1 C 113.79511124856613 104.59726493916108 93.14006178476751 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL HG11 H 113.94361180940685 105.61807648963664 92.82023143201339 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL HG12 H 114.67755114652266 104.23875261789081 93.64914805907571 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL HG13 H 112.94072868390805 104.53806056349119 93.79803242834286 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL C C 114.93960117978187 105.2774731808749 90.51242321802347 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 55 VAL O O 115.17618381350238 106.03859382141874 89.56251582695256 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG N N 115.79190887534506 104.9816178838198 91.4759798451927 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG H H 115.56906112410572 104.36273441039154 92.22918773554233 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG CA C 117.1533951099119 105.5324865693855 91.53761594226422 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG HA H 117.86931383033588 104.72387195910008 91.53591580209414 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG CB C 117.39558688701723 106.43067461923596 90.32291380484078 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG HB2 H 117.62292559481364 107.43265222354214 90.65571717787577 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG HB3 H 118.2255066012234 106.0447426092379 89.74959901842067 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG CG C 116.1399813204315 106.45607756412639 89.44900919677275 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG HG2 H 115.77646084965635 107.47002832538595 89.37054383010893 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG HG3 H 116.37904178385132 106.08211877689585 88.46442552182191 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG CD C 115.06076947508545 105.5748237930268 90.08114327767665 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG HD2 H 114.18936568420547 106.17407368375578 90.30012979415297 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG HD3 H 114.79194645202382 104.78616407427864 89.39401146863763 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG NE N 115.57591729855109 104.98598774507887 91.32564916867506 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG HE H 115.05878313303069 104.26710298565227 91.7901671527356 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG CZ C 116.831997144448 105.26428395947171 91.73469036728373 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG NH2 N 117.60338241106898 106.07121372982186 91.01169020800467 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG HH21 H 117.25294187412679 106.47178254418215 90.16508755325472 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG HH22 H 118.53381193598398 106.27735901059528 91.31468364420635 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG NH1 N 117.29808331081284 104.73152744907401 92.86067185039391 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG HH11 H 116.71809456242399 104.12481327639863 93.40428105231855 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG HH12 H 118.22851278399227 104.93767284900866 93.16366536439186 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG C C 117.32573171501986 106.32205145821823 92.83676462248336 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 56 ARG O O 117.18630080561093 105.77415332914507 93.94037990205801 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 57 GLY N N 117.62600918227297 107.59464191105307 92.6558029677408 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 57 GLY H H 117.73144105389453 108.00594936660444 91.75042442952916 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 57 GLY CA C 117.83527891059292 108.533748037394 93.76719216527329 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 57 GLY HA2 H 117.11906861096334 109.33911062227135 93.69766514691828 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 57 GLY HA3 H 117.70447173972896 108.01565262882762 94.70573716918634 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 57 GLY C C 119.25301853374701 109.10416454061256 93.6927657838786 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 57 GLY O O 119.63312131594238 109.74295139299193 92.70025721673888 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS N N 119.99068118873033 108.84973883779206 94.7574354545562 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS H H 119.6530338069572 108.33052521895154 95.54255421219244 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS CA C 121.38185161328171 109.30434941109637 94.89481871630066 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS HA H 122.02692644641832 108.45043303193079 95.04009558900819 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS CB C 121.80188818337703 110.0510627362615 93.62718769654133 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS HB2 H 122.08003182054284 111.06326618645097 93.8811175790401 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS HB3 H 122.6446550853023 109.54854566969827 93.17594425943768 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS CG C 120.6339428978532 110.07567561161572 92.63916040499409 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS HG2 H 120.36248239590496 111.09947722098237 92.42811644455591 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS HG3 H 120.92710560736924 109.58475675919355 91.72294296421768 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS CD C 119.43532293452805 109.34536988383375 93.24814615190444 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS HD2 H 118.59978975897852 110.02550390892955 93.323658489706 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS HD3 H 119.16441280180385 108.51078339685381 92.61848498235769 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS CE C 119.80423627069119 108.83391578511123 94.64213954060956 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS HE2 H 119.14228138639783 109.27335369822235 95.3736517717977 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS HE3 H 119.70690437009914 107.75863309766011 94.66847840717956 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS NZ N 121.19213481162988 109.20800372595266 94.94986658961784 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS HZ1 H 121.58040958212585 109.71193165195255 94.17831014450591 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS HZ2 H 121.73144294589758 108.38201344178515 95.11383849810696 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS HZ3 H 121.208643788036 109.78453246870475 95.76677665962477 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS C C 121.50341440881779 110.21065387593295 96.1214949638132 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 58 LYS O O 121.21876466616472 109.7731172577789 97.24627772303073 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 59 ALA N N 121.92102946036123 111.43241442135154 95.84708837341066 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 59 ALA H H 122.13853336613147 111.73832373352856 94.92020567117802 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 59 ALA CA C 122.10789078071967 112.46479610478129 96.87673442462764 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 59 ALA HA H 121.48816207449781 113.3188796623523 96.64678290784954 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 59 ALA CB C 121.7120156234111 111.90034756974005 98.24259701785158 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 59 ALA HB1 H 121.38995074831276 110.87678728690886 98.12012801632235 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 59 ALA HB2 H 120.90612047449387 112.49398840111067 98.64821218642695 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 59 ALA HB3 H 122.56704418766378 111.94111445775098 98.90112895166425 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 59 ALA C C 123.56549442087879 112.9295730876872 96.89328425267622 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 59 ALA O O 124.0853218508384 113.43746282860508 95.88858157139032 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR N N 124.17750215863647 112.73655643564466 98.04679681846497 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR H H 123.72854432396447 112.32343826976496 98.83911635230648 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR CA C 125.57987204577276 113.1096995376156 98.28136665714617 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR HA H 126.14158858584676 112.23418521003146 98.57179613825875 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR CB C 126.17360013311021 113.69407374148322 96.99805310987357 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR HB2 H 126.50246016990096 114.70622188744002 97.18192072402934 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR HB3 H 127.01474495486153 113.09356318476728 96.68458452642253 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR CG C 125.10283262056048 113.69526746300103 95.89123090572137 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR CD1 C 123.81905956525415 113.2049729652813 96.15869675628552 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR HD1 H 123.5796480618534 112.82590871580445 97.14124065836069 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR CE1 C 122.84563457709827 113.20605806974932 95.1524947148322 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR HE1 H 121.85529528303606 112.82783093909055 95.35882554860926 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR CZ C 123.15598254598426 113.6974376720466 93.87882672124152 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR OH O 122.21036964438856 113.69849186770992 92.9013733116525 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR HH H 121.35480368444246 113.31833599411443 93.25278247481185 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR CE2 C 124.4397555959311 114.18773202563882 93.61136058075158 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR HE2 H 124.67916687605425 114.56679638655326 92.628816667264 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR CD2 C 125.41318080658516 114.18664682642756 94.61756240685237 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR HD2 H 126.40352004901123 114.56487399543629 94.41123139553383 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR C C 125.65309672676598 114.12609695110154 99.42262664347935 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 60 TYR O O 125.23075908543234 113.82511244930464 100.54896552234393 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE N N 126.1863670922101 115.28324905390906 99.07763118440668 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE H H 126.5133115599874 115.478165615098 98.15290698273134 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE CA C 126.35264757281064 116.40041618488388 100.01847574508332 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE HA H 125.82412582630195 117.26580102757418 99.64675820419181 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE CB C 125.78742964718239 116.00535661741564 101.3842563084071 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE HB H 126.57110950954218 116.05368087257278 102.12581597046567 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE CG1 C 125.23757291147331 114.57923365663737 101.31547561788248 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE HG12 H 125.76248859905351 113.95644297533948 102.02469729050527 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE HG13 H 124.18430964741624 114.587620514244 101.5541516533458 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE CD1 C 125.43624171156897 114.0236017253444 99.90384401677372 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE HD11 H 125.91802200766412 114.77436713921283 99.29504262688486 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE HD12 H 124.47248531340277 113.7731754599402 99.48568091069359 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE HD13 H 126.05518781363809 113.14018860395335 99.9575755008841 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE CG2 C 124.66188944904493 116.96798428659962 101.76819269031276 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE HG21 H 124.53777063915577 117.69600948982325 100.98017370754646 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE HG22 H 124.92354001137454 117.4648196577687 102.69074008198704 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE HG23 H 123.74836701961922 116.40679615682924 101.89836467899742 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE C C 127.83639830736256 116.75672780587786 100.12994636414494 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 61 ILE O O 128.48271676377786 117.1187683449281 99.13556257272823 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN N N 128.32645573641733 116.63975397359711 101.35001233664943 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN H H 127.77699445146187 116.34460439444075 102.13166380774055 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN CA C 129.72863270556576 116.93172773055186 101.68099746706098 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN HA H 130.18865585814703 116.052238095243 102.10676356854232 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN CB C 130.4791470902033 117.33545496751967 100.41031560717819 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN HB2 H 130.872666781657 118.33445205071564 100.52670793038416 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN HB3 H 131.29237920659259 116.64595823969323 100.23813000996758 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN CG C 129.52005131527622 117.30069924076761 99.21875056639038 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN HG2 H 129.4622545038715 118.283349479144 98.77438795510604 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN HG3 H 129.8819669139438 116.59485569441411 98.48580985923235 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN CD C 128.13017817631123 116.87380291188755 99.6951034759281 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN OE1 O 127.91536788422883 116.61637442669712 100.88891549508318 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN NE2 N 127.22796129780865 116.81389514883992 98.73342998531645 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN HE21 H 127.48383056837804 117.0382069444382 97.79310284291665 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN HE22 H 126.28859433215513 116.54419875397232 98.94521657231928 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN C C 129.78439349214756 118.05252701706443 102.72099727787123 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 62 GLN O O 129.24115815645888 117.90117754051295 103.82534719056102 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR N N 130.4393481474093 119.1257927794124 102.31908293202609 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR H H 130.8614009106648 119.19972390616365 101.41553124367302 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR CA C 130.6134297261793 120.31904936405942 103.15975790562975 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR HA H 130.19268685068042 121.177668065214 102.65761305457407 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR CB C 129.89952515284136 120.10955409596272 104.49667671590394 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR HB H 130.61614353408473 120.17688175688555 105.30186313806712 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR CG2 C 128.82754897656488 121.18630646144912 104.67659706874885 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR HG21 H 128.83363465792743 121.83612517604661 103.8139855134481 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR HG22 H 129.0468921906149 121.75536161426228 105.56792466296106 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR HG23 H 127.86305850278737 120.70978698113699 104.77192494280794 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR OG1 O 129.28967254393646 118.82726997475385 104.51174675332602 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR HG1 H 129.46516733221895 118.3549009520113 103.64799384558044 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR C C 132.10585364740754 120.57566529896054 103.3782047269691 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 63 THR O O 132.86483535451117 120.78485798525287 102.4201936560858 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG N N 132.47524189415574 120.54990492343033 104.64520467357144 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG H H 131.83665295530187 120.37801283995474 105.39530951878437 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG CA C 133.86205760852224 120.77133752481973 105.07949704230727 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG HA H 134.2088798934285 119.90931382793211 105.62997823307926 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG CB C 134.75224367610755 120.98572546398114 103.85372932814938 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG HB2 H 135.21481384457746 121.95998378339397 103.91073510850313 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG HB3 H 135.51800145565863 120.22459359845892 103.82739685692384 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG CG C 133.9022450042903 120.89817150872314 102.58458139536917 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG HG2 H 133.96484066568203 121.83123312516936 102.0443241457308 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG HG3 H 134.2680282796269 120.09584294927238 101.96098571636645 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG CD C 132.44542721315855 120.62541777415986 102.9643013397709 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG HD2 H 131.82245390095042 121.43012477296196 102.60270627474307 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG HD3 H 132.12564135051397 119.69473457138983 102.51936778199904 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG NE N 132.3290235607202 120.53484373116267 104.42688351406 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG HE H 131.47782999179168 120.21337672449604 104.84176719877117 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG CZ C 133.42357505651734 120.68884999726295 105.20195716051116 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG NH2 N 134.60722869085455 120.9225226512964 104.64225967183349 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG HH21 H 134.68641501911995 120.98413767458509 103.64730584661295 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG HH22 H 135.41800757532667 121.03660129041417 105.2163882851173 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG NH1 N 133.3182574821778 120.60690195346801 106.52524580657756 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG HH11 H 132.42829245916258 120.43120816509864 106.9460711272724 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG HH12 H 134.12903634061928 120.72098074158052 107.09937442701653 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG C C 133.9179893083098 121.98651258373503 106.00746316970726 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 64 ARG O O 133.27653450025474 122.00996175013188 107.0683994964816 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS N N 134.69185519874424 122.96179928318442 105.56888868803652 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS H H 135.19650630438008 122.9109596262947 104.70706353705296 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS CA C 134.88876362500682 124.21961447385651 106.30375473154065 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS HA H 134.58594674917867 125.05017496004103 105.68337475829863 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS CB C 134.0450621525213 124.20206792906959 107.57998349494653 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS HB2 H 134.69106613566322 124.29971741993516 108.43995065908456 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS HB3 H 133.34521956430802 125.02439914230965 107.56018904746121 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS CG C 133.27768281248274 122.88121639934879 107.66589098803583 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS CD2 C 132.3887537499231 122.41528170743197 108.64195959107971 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS HD2 H 132.15854770938967 123.02941843283921 109.50000466804545 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS NE2 N 131.9470364867748 121.11415213621038 108.24591975934997 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS HE2 H 131.3068761556902 120.52763851765766 108.74210170758857 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS CE1 C 132.58480540947986 120.79414027082106 107.00666875280258 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS HE1 H 132.38817914410168 119.84668273474288 106.52702052567227 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS ND1 N 133.3995030061225 121.77863488958484 106.57130886027355 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS HD1 H 133.94400599541717 121.77164579878016 105.73257907824666 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS C C 136.37217358528906 124.38775552740668 106.638603037941 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 65 HIS O O 137.22722081644486 124.44085964389303 105.74212425461363 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 66 GLY N N 136.6251405616967 124.46613666170104 107.93176360225907 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 66 GLY H H 135.91099106746964 124.41976056074144 108.63021886722242 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 66 GLY CA C 137.981804357959 124.62939062945739 108.4737152329763 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 66 GLY HA2 H 138.2166091379039 123.79232991415796 109.1144930157642 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 66 GLY HA3 H 138.69162525881376 124.67071208289708 107.66079031707538 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 66 GLY C C 138.05553757647903 125.92659502720215 109.28162864133824 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 66 GLY O O 137.32722971261808 126.10631531931128 110.26898283092454 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL N N 138.94261808295005 126.79221886515323 108.82755410485389 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL H H 139.5153268060876 126.61589070340284 108.02698362212554 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL CA C 139.17681788268652 128.10147456933186 109.45357330503322 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL HA H 138.9991747938056 128.88337460942046 108.73005733908677 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL CB C 138.22540046021868 128.27754189971768 110.63877585980947 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL HB H 138.40305875775354 127.495609336297 111.3622529418767 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL CG2 C 136.77859888006955 128.1986416830286 110.14741056195349 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL HG21 H 136.77824001131665 128.03725330427648 109.07953708858966 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL HG22 H 136.27723345652421 129.12655406725864 110.37981411606334 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL HG23 H 136.28284263429214 127.37772074351881 110.64411434545448 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL CG1 C 138.46915934042366 129.64023661215577 111.29034676267973 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL HG11 H 139.2562079419387 130.15029610022054 110.75481533485735 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL HG12 H 138.76084674136925 129.49079388114825 112.31941693665999 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL HG13 H 137.55848004460447 130.21911395327993 111.24602592337762 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL C C 140.63374835261934 128.19453679927668 109.91138651977445 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 67 VAL O O 141.56590150382496 128.0921492393711 109.10008675154748 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE N N 140.7774043165988 128.38742706204363 111.20929115764903 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE H H 140.0031191055119 128.46573948091145 111.83726375015861 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE CA C 142.0898668497548 128.50629530427926 111.86060715174376 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE HA H 142.1871121307407 127.74129294582225 112.61672542263683 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE CB C 143.19482171779478 128.3346473803298 110.81633149740183 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE HB H 143.80180836353946 129.22736793126353 110.78443600359257 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE CG1 C 142.56538164292508 128.09650230609927 109.44228927526292 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE HG12 H 142.87618904413154 128.8771526425355 108.76377331798967 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE HG13 H 142.88644772769803 127.13865804255155 109.0603847993865 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE CD1 C 141.04082527864966 128.1093963892023 109.57059183650387 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE HD11 H 140.77632117532102 128.28398646606345 110.60304327704772 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE HD12 H 140.65267746843094 127.15480736469279 109.24732543799401 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE HD13 H 140.64238950754154 128.89828510943508 108.94986354160496 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE CG2 C 144.06925250188416 127.13646758889409 111.19134603536615 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE HG21 H 143.6943296926276 126.69990519604846 112.10526411536523 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE HG22 H 145.08530228880178 127.47364503684192 111.33401450349135 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE HG23 H 144.0309915957373 126.40978132309004 110.39330890161251 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE C C 142.19859452246868 129.87116582508224 112.54340043457682 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 68 ILE O O 141.40340253844505 130.20464113732717 113.43450309326371 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU N N 143.1904095190433 130.61813918591088 112.09536701031521 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU H H 143.81496186285779 130.31869007203542 111.37407331282783 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU CA C 143.47544836849278 131.9644525890479 112.612177574209 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU HA H 143.4271493175689 132.6782863229063 111.80316045771343 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU CB C 142.44104426120634 132.3310387347902 113.67825573880646 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU HB2 H 142.94214989775378 132.52004522774743 114.61610955435424 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU HB3 H 141.90598036811087 133.2174107802907 113.37092640412135 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU CG C 141.4548098925389 131.17414989314338 113.8510269475909 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU HG2 H 141.4917903380779 130.8187540697264 114.87020619975542 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU HG3 H 140.45562066444643 131.5161195659535 113.62502313780162 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU CD C 141.83176393705753 130.03635087374738 112.90012266626957 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU OE1 O 142.81225112571812 130.15419776917432 112.15021800182095 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU OE2 O 141.1567819708376 128.9963661306656 112.87935964418415 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU HE2 H 141.40315721242155 128.2527065970215 112.25785361979283 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU C C 144.88908484628695 131.99767794921178 113.19649589203277 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 69 GLU O O 145.8643760371506 131.74105100574604 112.47500456944994 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 70 SER N N 144.93322758812695 132.31262962527964 114.477611420999 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 70 SER H H 144.1157100019335 132.51173749584964 115.01800114346004 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 70 SER CA C 146.1885262502108 132.40199632235593 115.23730803579878 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 70 SER HA H 146.15553152216776 131.71416398678636 116.06929248202563 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 70 SER CB C 147.3632979067971 132.0431429525919 114.32514811213235 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 70 SER HB2 H 148.04209991366778 132.88106919522582 114.26592362335579 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 70 SER HB3 H 147.8831563989373 131.18644293727473 114.72790402407212 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 70 SER OG O 146.8775268096828 131.73479365449694 113.02693894959607 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 70 SER HG H 145.88159731179815 131.82215420099686 113.00474502794057 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 70 SER C C 146.34858093514362 133.81850610382452 115.79299000355329 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 70 SER O O 145.50811818681407 134.2994400930712 116.56753818818014 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU N N 147.43407528238552 134.44075852537213 115.3723903311122 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU H H 148.09298261718612 134.02358307715474 114.74644642823384 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU CA C 147.78225092341137 135.80883570832404 115.78231548110507 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU HA H 147.8642860949454 136.43687076138596 114.90753419675222 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU CB C 146.69162971608014 136.3581614934028 116.70409987911779 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU HB2 H 147.12201389055835 136.6059570453729 117.66314467446351 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU HB3 H 146.26044672966788 137.2447291807934 116.26310207798878 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU CG C 145.60220573224782 135.3004396594921 116.89192910467175 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU HG2 H 145.51990443868468 135.05050288675204 117.93938230143391 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU HG3 H 144.65833712244648 135.68927498594482 116.53933978402907 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU CD C 145.96658793462626 134.04600836583626 116.09535666443831 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU OE1 O 147.01568036406894 134.0138274563879 115.43507680922217 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU OE2 O 145.21281179166434 133.06152590915244 116.11004824142464 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU HE2 H 145.45097013531154 132.2416361319839 115.58941270993856 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU C C 149.13684333805165 135.79893730828465 116.49356882860397 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 71 GLU O O 150.14747257756258 135.39860707840896 115.89694141476488 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 72 GLY N N 149.09371729088525 136.24050166737032 117.73677484504475 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 72 GLY H H 148.25093358718954 136.55354203147462 118.17463482177978 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 72 GLY CA C 150.28029491104894 136.3159763278293 118.60120368021242 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 72 GLY HA2 H 150.128164359737 135.70100251896923 119.47588282279604 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 72 GLY HA3 H 151.14429563142284 135.96226632699947 118.05825609231513 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 72 GLY C C 150.50674723475103 137.76682889912217 119.03090831588152 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 72 GLY O O 149.6437401098807 138.38529978725248 119.6714647041952 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS N N 151.67256258257459 138.26135632173504 118.6584605456688 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS H H 152.34749162314566 137.73474358935005 118.14159516640278 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS CA C 152.0946204690526 139.63536827871354 118.96645140049387 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS HA H 152.30477563625314 140.1619817320601 118.04725981592051 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS CB C 150.9759339061533 140.35516167056815 119.72232027767014 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS HB2 H 151.3390810867481 140.6686277026368 120.68992725607734 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS HB3 H 150.65966551928014 141.2205267430602 119.15883319576616 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS CG C 149.79090296542284 139.40490106809622 119.90564067848214 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS HG2 H 149.59637325277802 139.27120761266488 120.95953077881059 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS HG3 H 148.91695752114958 139.82310663666541 119.42843678542503 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS CD C 150.11961638287428 138.05163868287744 119.27197805658302 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS HD2 H 150.07974792534074 137.28110535324265 120.02768235504439 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS HD3 H 149.40033213269203 137.8330042130966 118.49658832956793 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS CE C 151.5237764310481 138.0997785842573 118.66624129737127 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS HE2 H 152.14468617320944 137.35187034282575 119.1368838870134 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS HE3 H 151.46527050404345 137.90376910967802 117.60578977321865 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS NZ N 152.10729633487506 139.4308047619754 118.8870894809297 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS HZ1 H 151.4541636190621 140.00294447182048 119.38314775165315 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS HZ2 H 152.31778270153 139.8529464001723 118.00533445443264 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS HZ3 H 152.94687112637376 139.34192894918058 119.42301415789463 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS C C 153.37587041324755 139.60011947348187 119.80194886588966 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 73 LYS O O 154.39876063816268 139.06756143007337 119.34623235112956 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS N N 153.25986561009466 140.1697348721813 120.98705701356373 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS H H 152.4104032419991 140.58704361504135 121.30996117631483 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS CA C 154.36785460046076 140.24726855568 121.94999471106274 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS HA H 154.07940858792298 139.7616550680586 122.8705263678722 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS CB C 155.59858419782256 139.54852937114438 121.36864445293526 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS HB2 H 156.41144628144963 140.25551892113097 121.29234830684432 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS HB3 H 155.88932090528925 138.73410406230303 122.01562488227391 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS CG C 155.26580829652858 139.00203292457323 119.97885966892883 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS HG2 H 155.92209836395648 139.45183676252248 119.24854470436988 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS HG3 H 155.39997305178335 137.93042181496034 119.97182113933847 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS CD C 153.81324143193694 139.33646304169514 119.63374242348179 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS HD2 H 153.7859738786173 139.94363182035752 118.74099237590367 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS HD3 H 153.26384843922253 138.42221685768376 119.46426868724497 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS CE C 153.17769762481262 140.10589949976713 120.79346287198146 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS HE2 H 152.85132439591482 141.07515764565898 120.44644809595853 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS HE3 H 152.32919880772346 139.5537427616456 121.1697244653476 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS NZ N 154.16624523991223 140.2773963279285 121.86782898031025 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS HZ1 H 155.0299273171448 139.8522683360121 121.59705331678721 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS HZ2 H 153.82889991304577 139.84393041185513 122.70347569396623 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS HZ3 H 154.31234948657732 141.2526477785302 122.0337752282513 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS C C 154.67414272995316 141.7143230904101 122.25795328995378 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS O' O 155.5807652873962 142.00486517825962 123.05244737877673 . . . 1.0 . . . . . . 1 . 0 . 1 . 1 1 74 LYS O'' O 154.01575378231925 142.61276653056444 121.71304650698237 . . . 1.0 . . . . . . 1 stop_ save_ ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 1H 1 '-1 to 2 ppm (methyl)' . 2400 . . . 17400 1 2 13C 13 '11 to 27 ppm (methyl)' . 12800 . . . 17400 1 stop_ save_