data_4208 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4208 _Entry.Title ; The Y64A Mutant of Cytochrome c553 from Desulfovibrio vulgaris Hildenborough ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-03-25 _Entry.Accession_date 1998-03-25 _Entry.Last_release_date 2007-07-13 _Entry.Original_release_date 2007-07-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 C. SEBBAN-KREUZER . . . 4208 2 M. BLACKLEDGE . J. . 4208 3 A. DOLLA . . . 4208 4 D. MARION . . . 4208 5 F. GUERLESQUIN . . . 4208 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4208 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 473 4208 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 . . 2007-07-13 1998-03-25 original author . 4208 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4208 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 95147286 _Citation.DOI . _Citation.PubMed_ID 7844834 _Citation.Full_citation . _Citation.Title ; Structure and Dynamics of Ferrocytochrome c553 from Desulfovibrio vulgaris Studied by Spectroscopy and Restrained Molecular Dynamics NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 245 _Citation.Journal_issue 5 _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 661 _Citation.Page_last 681 _Citation.Year 1995 _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 M. Blackledge . J. . 4208 1 2 S. Medvedeva . . . 4208 1 3 M. Poncin . . . 4208 1 4 F. Guerlesquin . . . 4208 1 5 M. Bruschi . . . 4208 1 6 D. Marion . . . 4208 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cytochrome_c 4208 1 'electron transfer pathway' 4208 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CytC(Y64A) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CytC(Y64A) _Assembly.Entry_ID 4208 _Assembly.ID 1 _Assembly.Name CytC(Y64A) _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4208 1 stop_ 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 CytC(Y64A) 1 $CytC(Y64A) . . . native . . . . . 4208 1 2 heme 2 $HEM . . . native . . . . . 4208 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CytC(Y64A) abbreviation 4208 1 CytC(Y64A) system 4208 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CytC(Y64A) _Entity.Sf_category entity _Entity.Sf_framecode CytC(Y64A) _Entity.Entry_ID 4208 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CytC(Y64A) _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 ; ADGAALYKSCIGCHGADGSK AAMGSAKPVKGQGAEELYKK MKGYADGSYGGERKAMMTNA VKKASDEELKALADYMSKL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _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 . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 PDB 1DVH . "Structure And Dynamics Of Ferrocytochrome C553 From Desulfovibrio Vulgaris Studied By Nmr Spectroscopy And Restrained Molecular" . . . . . 100.00 79 98.73 98.73 1.05e-44 . . . . 4208 1 2 no PDB 1DWL . "The Ferredoxin-Cytochrome Complex Using Heteronuclear Nmr And Docking Simulation" . . . . . 100.00 79 98.73 98.73 1.05e-44 . . . . 4208 1 3 no PDB 1E08 . "Structural Model Of The [fe]-HydrogenaseCYTOCHROME C553 Complex Combining Nmr And Soft-Docking" . . . . . 98.73 78 98.72 98.72 2.99e-44 . . . . 4208 1 4 no PDB 2DVH . "The Y64a Mutant Of Cytochrome C553 From Desulfovibrio Vulgaris Hildenborough, Nmr, 39 Structures" . . . . . 100.00 79 100.00 100.00 1.09e-45 . . . . 4208 1 5 no GB AAA16453 . "cytochrome c553 [Desulfovibrio vulgaris]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1 6 no GB AAA23356 . "cytochrome c-553 precursor [Desulfovibrio vulgaris]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1 7 no GB AAS96294 . "cytochrome c-553 [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1 8 no GB ABM28361 . "cytochrome c, class I [Desulfovibrio vulgaris DP4]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1 9 no GB ADP86641 . "cytochrome c class I [Desulfovibrio vulgaris RCH1]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1 10 no REF WP_010939104 . "cytochrome c-553 [Desulfovibrio vulgaris]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1 11 no REF YP_011035 . "cytochrome c-553 [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1 12 no SP P04032 . "RecName: Full=Cytochrome c-553; AltName: Full=Cytochrome c553; AltName: Full=Low-potential cytochrome c; Flags: Precursor" . . . . . 100.00 103 98.73 98.73 5.57e-45 . . . . 4208 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cyt c553' abbreviation 4208 1 CytC(Y64A) common 4208 1 M8L variant 4208 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 . ALA . 4208 1 2 . ASP . 4208 1 3 . GLY . 4208 1 4 . ALA . 4208 1 5 . ALA . 4208 1 6 . LEU . 4208 1 7 . TYR . 4208 1 8 . LYS . 4208 1 9 . SER . 4208 1 10 . CYS . 4208 1 11 . ILE . 4208 1 12 . GLY . 4208 1 13 . CYS . 4208 1 14 . HIS . 4208 1 15 . GLY . 4208 1 16 . ALA . 4208 1 17 . ASP . 4208 1 18 . GLY . 4208 1 19 . SER . 4208 1 20 . LYS . 4208 1 21 . ALA . 4208 1 22 . ALA . 4208 1 23 . MET . 4208 1 24 . GLY . 4208 1 25 . SER . 4208 1 26 . ALA . 4208 1 27 . LYS . 4208 1 28 . PRO . 4208 1 29 . VAL . 4208 1 30 . LYS . 4208 1 31 . GLY . 4208 1 32 . GLN . 4208 1 33 . GLY . 4208 1 34 . ALA . 4208 1 35 . GLU . 4208 1 36 . GLU . 4208 1 37 . LEU . 4208 1 38 . TYR . 4208 1 39 . LYS . 4208 1 40 . LYS . 4208 1 41 . MET . 4208 1 42 . LYS . 4208 1 43 . GLY . 4208 1 44 . TYR . 4208 1 45 . ALA . 4208 1 46 . ASP . 4208 1 47 . GLY . 4208 1 48 . SER . 4208 1 49 . TYR . 4208 1 50 . GLY . 4208 1 51 . GLY . 4208 1 52 . GLU . 4208 1 53 . ARG . 4208 1 54 . LYS . 4208 1 55 . ALA . 4208 1 56 . MET . 4208 1 57 . MET . 4208 1 58 . THR . 4208 1 59 . ASN . 4208 1 60 . ALA . 4208 1 61 . VAL . 4208 1 62 . LYS . 4208 1 63 . LYS . 4208 1 64 . ALA . 4208 1 65 . SER . 4208 1 66 . ASP . 4208 1 67 . GLU . 4208 1 68 . GLU . 4208 1 69 . LEU . 4208 1 70 . LYS . 4208 1 71 . ALA . 4208 1 72 . LEU . 4208 1 73 . ALA . 4208 1 74 . ASP . 4208 1 75 . TYR . 4208 1 76 . MET . 4208 1 77 . SER . 4208 1 78 . LYS . 4208 1 79 . LEU . 4208 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 4208 1 . ASP 2 2 4208 1 . GLY 3 3 4208 1 . ALA 4 4 4208 1 . ALA 5 5 4208 1 . LEU 6 6 4208 1 . TYR 7 7 4208 1 . LYS 8 8 4208 1 . SER 9 9 4208 1 . CYS 10 10 4208 1 . ILE 11 11 4208 1 . GLY 12 12 4208 1 . CYS 13 13 4208 1 . HIS 14 14 4208 1 . GLY 15 15 4208 1 . ALA 16 16 4208 1 . ASP 17 17 4208 1 . GLY 18 18 4208 1 . SER 19 19 4208 1 . LYS 20 20 4208 1 . ALA 21 21 4208 1 . ALA 22 22 4208 1 . MET 23 23 4208 1 . GLY 24 24 4208 1 . SER 25 25 4208 1 . ALA 26 26 4208 1 . LYS 27 27 4208 1 . PRO 28 28 4208 1 . VAL 29 29 4208 1 . LYS 30 30 4208 1 . GLY 31 31 4208 1 . GLN 32 32 4208 1 . GLY 33 33 4208 1 . ALA 34 34 4208 1 . GLU 35 35 4208 1 . GLU 36 36 4208 1 . LEU 37 37 4208 1 . TYR 38 38 4208 1 . LYS 39 39 4208 1 . LYS 40 40 4208 1 . MET 41 41 4208 1 . LYS 42 42 4208 1 . GLY 43 43 4208 1 . TYR 44 44 4208 1 . ALA 45 45 4208 1 . ASP 46 46 4208 1 . GLY 47 47 4208 1 . SER 48 48 4208 1 . TYR 49 49 4208 1 . GLY 50 50 4208 1 . GLY 51 51 4208 1 . GLU 52 52 4208 1 . ARG 53 53 4208 1 . LYS 54 54 4208 1 . ALA 55 55 4208 1 . MET 56 56 4208 1 . MET 57 57 4208 1 . THR 58 58 4208 1 . ASN 59 59 4208 1 . ALA 60 60 4208 1 . VAL 61 61 4208 1 . LYS 62 62 4208 1 . LYS 63 63 4208 1 . ALA 64 64 4208 1 . SER 65 65 4208 1 . ASP 66 66 4208 1 . GLU 67 67 4208 1 . GLU 68 68 4208 1 . LEU 69 69 4208 1 . LYS 70 70 4208 1 . ALA 71 71 4208 1 . LEU 72 72 4208 1 . ALA 73 73 4208 1 . ASP 74 74 4208 1 . TYR 75 75 4208 1 . MET 76 76 4208 1 . SER 77 77 4208 1 . LYS 78 78 4208 1 . LEU 79 79 4208 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 4208 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM . 4208 2 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 4208 _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 $CytC(Y64A) . 876 organism . 'Desulfovibrio desulfuricans' 'Desulfovibrio desulfuricans' . . Bacteria . Desulfovibrio desulfuricans . . . . . . . . . . . . periplasm . pJRD215 . M13cyf . . . . 4208 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 4208 _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 $CytC(Y64A) . 'recombinant technology' 'Desulfovibrio desulfuricans' 'Desulfovibrio desulfuricans' . . Desulfovibrio desulfuricans G200 . . . . . . . . . . . . . . . . . . . . . . 4208 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 4208 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 14:47:45 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 4208 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 4208 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 4208 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 4208 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 4208 HEM InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 4208 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 4208 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 4208 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 4208 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 4208 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 4208 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 4208 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 4208 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 4208 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 4208 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 4208 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 4208 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 4208 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 4208 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 4208 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 4208 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 4208 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 4208 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 4208 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 4208 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 4208 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 4208 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 4208 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 4208 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 4208 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 4208 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 4208 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 4208 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 4208 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 4208 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 4208 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 4208 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 4208 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 4208 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 4208 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 4208 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 4208 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 4208 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 4208 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 4208 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 4208 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 4208 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 4208 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 4208 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 4208 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 4208 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 4208 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 4208 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 4208 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 4208 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 4208 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 4208 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 4208 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 4208 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 4208 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 4208 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 4208 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 4208 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 4208 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 4208 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 4208 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 4208 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 4208 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 4208 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 4208 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 4208 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 4208 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 4208 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 4208 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 4208 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 4208 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 4208 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 4208 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 4208 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 4208 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 4208 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 4208 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 4208 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 4208 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A yes N 1 . 4208 HEM 2 . DOUB CHA C4D yes N 2 . 4208 HEM 3 . SING CHA HHA no N 3 . 4208 HEM 4 . SING CHB C4A yes N 4 . 4208 HEM 5 . DOUB CHB C1B yes N 5 . 4208 HEM 6 . SING CHB HHB no N 6 . 4208 HEM 7 . SING CHC C4B yes N 7 . 4208 HEM 8 . DOUB CHC C1C yes N 8 . 4208 HEM 9 . SING CHC HHC no N 9 . 4208 HEM 10 . DOUB CHD C4C yes N 10 . 4208 HEM 11 . SING CHD C1D yes N 11 . 4208 HEM 12 . SING CHD HHD no N 12 . 4208 HEM 13 . DOUB C1A C2A yes N 13 . 4208 HEM 14 . SING C1A NA yes N 14 . 4208 HEM 15 . SING C2A C3A yes N 15 . 4208 HEM 16 . SING C2A CAA no N 16 . 4208 HEM 17 . DOUB C3A C4A yes N 17 . 4208 HEM 18 . SING C3A CMA no N 18 . 4208 HEM 19 . SING C4A NA yes N 19 . 4208 HEM 20 . SING CMA HMA no N 20 . 4208 HEM 21 . SING CMA HMAA no N 21 . 4208 HEM 22 . SING CMA HMAB no N 22 . 4208 HEM 23 . SING CAA CBA no N 23 . 4208 HEM 24 . SING CAA HAA no N 24 . 4208 HEM 25 . SING CAA HAAA no N 25 . 4208 HEM 26 . SING CBA CGA no N 26 . 4208 HEM 27 . SING CBA HBA no N 27 . 4208 HEM 28 . SING CBA HBAA no N 28 . 4208 HEM 29 . DOUB CGA O1A no N 29 . 4208 HEM 30 . SING CGA O2A no N 30 . 4208 HEM 31 . SING C1B C2B no N 31 . 4208 HEM 32 . SING C1B NB yes N 32 . 4208 HEM 33 . DOUB C2B C3B yes N 33 . 4208 HEM 34 . SING C2B CMB yes N 34 . 4208 HEM 35 . SING C3B C4B no N 35 . 4208 HEM 36 . SING C3B CAB yes N 36 . 4208 HEM 37 . DOUB C4B NB no N 37 . 4208 HEM 38 . SING CMB HMB yes N 38 . 4208 HEM 39 . SING CMB HMBA no N 39 . 4208 HEM 40 . SING CMB HMBB no N 40 . 4208 HEM 41 . DOUB CAB CBB no N 41 . 4208 HEM 42 . SING CAB HAB no N 42 . 4208 HEM 43 . SING CBB HBB no N 43 . 4208 HEM 44 . SING CBB HBBA no N 44 . 4208 HEM 45 . SING C1C C2C no N 45 . 4208 HEM 46 . SING C1C NC yes N 46 . 4208 HEM 47 . DOUB C2C C3C yes N 47 . 4208 HEM 48 . SING C2C CMC yes N 48 . 4208 HEM 49 . SING C3C C4C no N 49 . 4208 HEM 50 . SING C3C CAC yes N 50 . 4208 HEM 51 . SING C4C NC no N 51 . 4208 HEM 52 . SING CMC HMC yes N 52 . 4208 HEM 53 . SING CMC HMCA no N 53 . 4208 HEM 54 . SING CMC HMCB no N 54 . 4208 HEM 55 . DOUB CAC CBC no N 55 . 4208 HEM 56 . SING CAC HAC no N 56 . 4208 HEM 57 . SING CBC HBC no N 57 . 4208 HEM 58 . SING CBC HBCA no N 58 . 4208 HEM 59 . SING C1D C2D no N 59 . 4208 HEM 60 . DOUB C1D ND yes N 60 . 4208 HEM 61 . DOUB C2D C3D yes N 61 . 4208 HEM 62 . SING C2D CMD yes N 62 . 4208 HEM 63 . SING C3D C4D no N 63 . 4208 HEM 64 . SING C3D CAD yes N 64 . 4208 HEM 65 . SING C4D ND no N 65 . 4208 HEM 66 . SING CMD HMD yes N 66 . 4208 HEM 67 . SING CMD HMDA no N 67 . 4208 HEM 68 . SING CMD HMDB no N 68 . 4208 HEM 69 . SING CAD CBD no N 69 . 4208 HEM 70 . SING CAD HAD no N 70 . 4208 HEM 71 . SING CAD HADA no N 71 . 4208 HEM 72 . SING CBD CGD no N 72 . 4208 HEM 73 . SING CBD HBD no N 73 . 4208 HEM 74 . SING CBD HBDA no N 74 . 4208 HEM 75 . DOUB CGD O1D no N 75 . 4208 HEM 76 . SING CGD O2D no N 76 . 4208 HEM 77 . SING O2A H2A no N 77 . 4208 HEM 78 . SING O2D H2D no N 78 . 4208 HEM 79 . SING FE NA no N 79 . 4208 HEM 80 . SING FE NB no N 80 . 4208 HEM 81 . SING FE NC no N 81 . 4208 HEM 82 . SING FE ND no N 82 . 4208 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4208 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CytC(Y64A) . . . 1 $CytC(Y64A) . . . . . mM . . . . 4208 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4208 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 4208 1 pH 5.9 . n/a 4208 1 temperature 310 . K 4208 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4208 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4208 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_one Bruker AMX . 600 . . . 4208 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 4208 _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 NOESY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4208 1 2 HOHAHA . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4208 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4208 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . . . . . . . . . 1 $entry_citation . . 1 $entry_citation 4208 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_chemical_shift_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4208 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_one . 4208 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 2 2 ASP HA H 1 4.85 . . 1 . . . . . . . . 4208 1 2 . 1 1 2 2 ASP HB2 H 1 2.83 . . 1 . . . . . . . . 4208 1 3 . 1 1 2 2 ASP HB3 H 1 2.83 . . 1 . . . . . . . . 4208 1 4 . 1 1 3 3 GLY H H 1 8.98 . . 1 . . . . . . . . 4208 1 5 . 1 1 3 3 GLY HA2 H 1 3.78 . . 1 . . . . . . . . 4208 1 6 . 1 1 3 3 GLY HA3 H 1 3.53 . . 1 . . . . . . . . 4208 1 7 . 1 1 4 4 ALA H H 1 7.80 . . 1 . . . . . . . . 4208 1 8 . 1 1 4 4 ALA HA H 1 2.71 . . 1 . . . . . . . . 4208 1 9 . 1 1 4 4 ALA HB1 H 1 1.31 . . 1 . . . . . . . . 4208 1 10 . 1 1 4 4 ALA HB2 H 1 1.31 . . 1 . . . . . . . . 4208 1 11 . 1 1 4 4 ALA HB3 H 1 1.31 . . 1 . . . . . . . . 4208 1 12 . 1 1 5 5 ALA H H 1 7.36 . . 1 . . . . . . . . 4208 1 13 . 1 1 5 5 ALA HA H 1 4.12 . . 1 . . . . . . . . 4208 1 14 . 1 1 5 5 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 4208 1 15 . 1 1 5 5 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 4208 1 16 . 1 1 5 5 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 4208 1 17 . 1 1 6 6 LEU H H 1 8.10 . . 1 . . . . . . . . 4208 1 18 . 1 1 6 6 LEU HA H 1 4.24 . . 1 . . . . . . . . 4208 1 19 . 1 1 6 6 LEU HB2 H 1 2.07 . . 1 . . . . . . . . 4208 1 20 . 1 1 6 6 LEU HB3 H 1 1.61 . . 1 . . . . . . . . 4208 1 21 . 1 1 6 6 LEU HG H 1 2.00 . . 1 . . . . . . . . 4208 1 22 . 1 1 6 6 LEU HD11 H 1 1.48 . . 1 . . . . . . . . 4208 1 23 . 1 1 6 6 LEU HD12 H 1 1.48 . . 1 . . . . . . . . 4208 1 24 . 1 1 6 6 LEU HD13 H 1 1.48 . . 1 . . . . . . . . 4208 1 25 . 1 1 6 6 LEU HD21 H 1 1.04 . . 1 . . . . . . . . 4208 1 26 . 1 1 6 6 LEU HD22 H 1 1.04 . . 1 . . . . . . . . 4208 1 27 . 1 1 6 6 LEU HD23 H 1 1.04 . . 1 . . . . . . . . 4208 1 28 . 1 1 7 7 TYR H H 1 8.15 . . 1 . . . . . . . . 4208 1 29 . 1 1 7 7 TYR HA H 1 4.83 . . 1 . . . . . . . . 4208 1 30 . 1 1 7 7 TYR HB2 H 1 3.09 . . 1 . . . . . . . . 4208 1 31 . 1 1 7 7 TYR HB3 H 1 2.67 . . 1 . . . . . . . . 4208 1 32 . 1 1 7 7 TYR HD1 H 1 7.14 . . 1 . . . . . . . . 4208 1 33 . 1 1 7 7 TYR HD2 H 1 7.14 . . 1 . . . . . . . . 4208 1 34 . 1 1 7 7 TYR HE1 H 1 6.42 . . 1 . . . . . . . . 4208 1 35 . 1 1 7 7 TYR HE2 H 1 6.42 . . 1 . . . . . . . . 4208 1 36 . 1 1 8 8 LYS H H 1 7.43 . . 1 . . . . . . . . 4208 1 37 . 1 1 8 8 LYS HA H 1 4.03 . . 1 . . . . . . . . 4208 1 38 . 1 1 8 8 LYS HB2 H 1 2.09 . . 1 . . . . . . . . 4208 1 39 . 1 1 8 8 LYS HB3 H 1 2.03 . . 1 . . . . . . . . 4208 1 40 . 1 1 8 8 LYS HG2 H 1 1.83 . . 1 . . . . . . . . 4208 1 41 . 1 1 8 8 LYS HG3 H 1 1.67 . . 1 . . . . . . . . 4208 1 42 . 1 1 8 8 LYS HD2 H 1 1.83 . . 1 . . . . . . . . 4208 1 43 . 1 1 8 8 LYS HD3 H 1 1.83 . . 1 . . . . . . . . 4208 1 44 . 1 1 8 8 LYS HE2 H 1 3.08 . . 1 . . . . . . . . 4208 1 45 . 1 1 8 8 LYS HE3 H 1 3.08 . . 1 . . . . . . . . 4208 1 46 . 1 1 9 9 SER H H 1 7.88 . . 1 . . . . . . . . 4208 1 47 . 1 1 9 9 SER HA H 1 4.73 . . 1 . . . . . . . . 4208 1 48 . 1 1 9 9 SER HB2 H 1 4.46 . . 1 . . . . . . . . 4208 1 49 . 1 1 9 9 SER HB3 H 1 4.46 . . 1 . . . . . . . . 4208 1 50 . 1 1 10 10 CYS H H 1 8.43 . . 1 . . . . . . . . 4208 1 51 . 1 1 10 10 CYS HA H 1 5.33 . . 1 . . . . . . . . 4208 1 52 . 1 1 10 10 CYS HB2 H 1 2.34 . . 1 . . . . . . . . 4208 1 53 . 1 1 10 10 CYS HB3 H 1 1.65 . . 1 . . . . . . . . 4208 1 54 . 1 1 11 11 ILE H H 1 6.89 . . 1 . . . . . . . . 4208 1 55 . 1 1 11 11 ILE HA H 1 2.75 . . 1 . . . . . . . . 4208 1 56 . 1 1 11 11 ILE HB H 1 1.59 . . 1 . . . . . . . . 4208 1 57 . 1 1 11 11 ILE HG21 H 1 0.81 . . 1 . . . . . . . . 4208 1 58 . 1 1 11 11 ILE HG22 H 1 0.81 . . 1 . . . . . . . . 4208 1 59 . 1 1 11 11 ILE HG23 H 1 0.81 . . 1 . . . . . . . . 4208 1 60 . 1 1 11 11 ILE HD11 H 1 1.04 . . 1 . . . . . . . . 4208 1 61 . 1 1 11 11 ILE HD12 H 1 1.04 . . 1 . . . . . . . . 4208 1 62 . 1 1 11 11 ILE HD13 H 1 1.04 . . 1 . . . . . . . . 4208 1 63 . 1 1 12 12 GLY H H 1 8.81 . . 1 . . . . . . . . 4208 1 64 . 1 1 12 12 GLY HA2 H 1 3.92 . . 1 . . . . . . . . 4208 1 65 . 1 1 12 12 GLY HA3 H 1 3.72 . . 1 . . . . . . . . 4208 1 66 . 1 1 13 13 CYS H H 1 6.45 . . 1 . . . . . . . . 4208 1 67 . 1 1 13 13 CYS HA H 1 4.35 . . 1 . . . . . . . . 4208 1 68 . 1 1 13 13 CYS HB2 H 1 1.49 . . 1 . . . . . . . . 4208 1 69 . 1 1 13 13 CYS HB3 H 1 0.77 . . 1 . . . . . . . . 4208 1 70 . 1 1 14 14 HIS H H 1 6.42 . . 1 . . . . . . . . 4208 1 71 . 1 1 14 14 HIS HA H 1 3.01 . . 1 . . . . . . . . 4208 1 72 . 1 1 14 14 HIS HB2 H 1 1.82 . . 1 . . . . . . . . 4208 1 73 . 1 1 14 14 HIS HB3 H 1 1.10 . . 1 . . . . . . . . 4208 1 74 . 1 1 14 14 HIS HD1 H 1 8.78 . . 1 . . . . . . . . 4208 1 75 . 1 1 14 14 HIS HD2 H 1 0.37 . . 1 . . . . . . . . 4208 1 76 . 1 1 14 14 HIS HE1 H 1 0.99 . . 1 . . . . . . . . 4208 1 77 . 1 1 15 15 GLY H H 1 7.75 . . 1 . . . . . . . . 4208 1 78 . 1 1 15 15 GLY HA2 H 1 4.23 . . 1 . . . . . . . . 4208 1 79 . 1 1 15 15 GLY HA3 H 1 3.78 . . 1 . . . . . . . . 4208 1 80 . 1 1 16 16 ALA HA H 1 4.13 . . 1 . . . . . . . . 4208 1 81 . 1 1 16 16 ALA HB1 H 1 1.47 . . 1 . . . . . . . . 4208 1 82 . 1 1 16 16 ALA HB2 H 1 1.47 . . 1 . . . . . . . . 4208 1 83 . 1 1 16 16 ALA HB3 H 1 1.47 . . 1 . . . . . . . . 4208 1 84 . 1 1 17 17 ASP H H 1 7.82 . . 1 . . . . . . . . 4208 1 85 . 1 1 17 17 ASP HA H 1 4.51 . . 1 . . . . . . . . 4208 1 86 . 1 1 17 17 ASP HB2 H 1 3.06 . . 1 . . . . . . . . 4208 1 87 . 1 1 17 17 ASP HB3 H 1 2.48 . . 1 . . . . . . . . 4208 1 88 . 1 1 18 18 GLY H H 1 7.06 . . 1 . . . . . . . . 4208 1 89 . 1 1 18 18 GLY HA2 H 1 3.39 . . 1 . . . . . . . . 4208 1 90 . 1 1 18 18 GLY HA3 H 1 3.39 . . 1 . . . . . . . . 4208 1 91 . 1 1 19 19 SER H H 1 7.69 . . 1 . . . . . . . . 4208 1 92 . 1 1 19 19 SER HA H 1 4.01 . . 1 . . . . . . . . 4208 1 93 . 1 1 19 19 SER HB2 H 1 3.87 . . 1 . . . . . . . . 4208 1 94 . 1 1 19 19 SER HB3 H 1 3.46 . . 1 . . . . . . . . 4208 1 95 . 1 1 20 20 LYS H H 1 6.86 . . 1 . . . . . . . . 4208 1 96 . 1 1 20 20 LYS HA H 1 3.85 . . 1 . . . . . . . . 4208 1 97 . 1 1 20 20 LYS HB2 H 1 0.96 . . 1 . . . . . . . . 4208 1 98 . 1 1 20 20 LYS HB3 H 1 0.96 . . 1 . . . . . . . . 4208 1 99 . 1 1 20 20 LYS HG2 H 1 1.0 . . 1 . . . . . . . . 4208 1 100 . 1 1 20 20 LYS HG3 H 1 0.9 . . 1 . . . . . . . . 4208 1 101 . 1 1 20 20 LYS HD2 H 1 1.16 . . 1 . . . . . . . . 4208 1 102 . 1 1 20 20 LYS HD3 H 1 1.16 . . 1 . . . . . . . . 4208 1 103 . 1 1 20 20 LYS HE2 H 1 2.77 . . 1 . . . . . . . . 4208 1 104 . 1 1 20 20 LYS HE3 H 1 2.77 . . 1 . . . . . . . . 4208 1 105 . 1 1 21 21 ALA H H 1 8.39 . . 1 . . . . . . . . 4208 1 106 . 1 1 21 21 ALA HA H 1 4.0 . . 1 . . . . . . . . 4208 1 107 . 1 1 21 21 ALA HB1 H 1 1.11 . . 1 . . . . . . . . 4208 1 108 . 1 1 21 21 ALA HB2 H 1 1.11 . . 1 . . . . . . . . 4208 1 109 . 1 1 21 21 ALA HB3 H 1 1.11 . . 1 . . . . . . . . 4208 1 110 . 1 1 22 22 ALA H H 1 7.2 . . 1 . . . . . . . . 4208 1 111 . 1 1 22 22 ALA HA H 1 3.39 . . 1 . . . . . . . . 4208 1 112 . 1 1 22 22 ALA HB1 H 1 -0.83 . . 1 . . . . . . . . 4208 1 113 . 1 1 22 22 ALA HB2 H 1 -0.83 . . 1 . . . . . . . . 4208 1 114 . 1 1 22 22 ALA HB3 H 1 -0.83 . . 1 . . . . . . . . 4208 1 115 . 1 1 23 23 MET H H 1 9.1 . . 1 . . . . . . . . 4208 1 116 . 1 1 23 23 MET HA H 1 4.32 . . 1 . . . . . . . . 4208 1 117 . 1 1 23 23 MET HB2 H 1 2.58 . . 1 . . . . . . . . 4208 1 118 . 1 1 23 23 MET HB3 H 1 2.58 . . 1 . . . . . . . . 4208 1 119 . 1 1 23 23 MET HG2 H 1 3.22 . . 1 . . . . . . . . 4208 1 120 . 1 1 23 23 MET HG3 H 1 3.01 . . 1 . . . . . . . . 4208 1 121 . 1 1 24 24 GLY H H 1 8.43 . . 1 . . . . . . . . 4208 1 122 . 1 1 24 24 GLY HA2 H 1 4.32 . . 1 . . . . . . . . 4208 1 123 . 1 1 24 24 GLY HA3 H 1 3.72 . . 1 . . . . . . . . 4208 1 124 . 1 1 25 25 SER H H 1 7.94 . . 1 . . . . . . . . 4208 1 125 . 1 1 25 25 SER HA H 1 4.8 . . 1 . . . . . . . . 4208 1 126 . 1 1 25 25 SER HB2 H 1 4.05 . . 1 . . . . . . . . 4208 1 127 . 1 1 25 25 SER HB3 H 1 3.98 . . 1 . . . . . . . . 4208 1 128 . 1 1 26 26 ALA H H 1 7.8 . . 1 . . . . . . . . 4208 1 129 . 1 1 26 26 ALA HA H 1 4.8 . . 1 . . . . . . . . 4208 1 130 . 1 1 26 26 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 4208 1 131 . 1 1 26 26 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 4208 1 132 . 1 1 26 26 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 4208 1 133 . 1 1 27 27 LYS H H 1 8.27 . . 1 . . . . . . . . 4208 1 134 . 1 1 27 27 LYS HA H 1 4.41 . . 1 . . . . . . . . 4208 1 135 . 1 1 27 27 LYS HB2 H 1 1.78 . . 1 . . . . . . . . 4208 1 136 . 1 1 27 27 LYS HB3 H 1 1.78 . . 1 . . . . . . . . 4208 1 137 . 1 1 27 27 LYS HG2 H 1 1.64 . . 1 . . . . . . . . 4208 1 138 . 1 1 27 27 LYS HG3 H 1 1.59 . . 1 . . . . . . . . 4208 1 139 . 1 1 27 27 LYS HE2 H 1 3.11 . . 1 . . . . . . . . 4208 1 140 . 1 1 27 27 LYS HE3 H 1 3.11 . . 1 . . . . . . . . 4208 1 141 . 1 1 28 28 PRO HA H 1 3.89 . . 1 . . . . . . . . 4208 1 142 . 1 1 28 28 PRO HB2 H 1 2.01 . . 1 . . . . . . . . 4208 1 143 . 1 1 28 28 PRO HB3 H 1 1.68 . . 1 . . . . . . . . 4208 1 144 . 1 1 29 29 VAL H H 1 7.51 . . 1 . . . . . . . . 4208 1 145 . 1 1 29 29 VAL HA H 1 3.97 . . 1 . . . . . . . . 4208 1 146 . 1 1 29 29 VAL HB H 1 2.21 . . 1 . . . . . . . . 4208 1 147 . 1 1 29 29 VAL HG11 H 1 0.38 . . 1 . . . . . . . . 4208 1 148 . 1 1 29 29 VAL HG12 H 1 0.38 . . 1 . . . . . . . . 4208 1 149 . 1 1 29 29 VAL HG13 H 1 0.38 . . 1 . . . . . . . . 4208 1 150 . 1 1 29 29 VAL HG21 H 1 -0.05 . . 1 . . . . . . . . 4208 1 151 . 1 1 29 29 VAL HG22 H 1 -0.05 . . 1 . . . . . . . . 4208 1 152 . 1 1 29 29 VAL HG23 H 1 -0.05 . . 1 . . . . . . . . 4208 1 153 . 1 1 30 30 LYS H H 1 7.21 . . 1 . . . . . . . . 4208 1 154 . 1 1 30 30 LYS HA H 1 3.96 . . 1 . . . . . . . . 4208 1 155 . 1 1 30 30 LYS HB2 H 1 1.63 . . 1 . . . . . . . . 4208 1 156 . 1 1 30 30 LYS HB3 H 1 1.23 . . 1 . . . . . . . . 4208 1 157 . 1 1 30 30 LYS HG2 H 1 1.02 . . 1 . . . . . . . . 4208 1 158 . 1 1 30 30 LYS HG3 H 1 1.02 . . 1 . . . . . . . . 4208 1 159 . 1 1 30 30 LYS HD2 H 1 1.51 . . 1 . . . . . . . . 4208 1 160 . 1 1 30 30 LYS HD3 H 1 1.38 . . 1 . . . . . . . . 4208 1 161 . 1 1 30 30 LYS HE2 H 1 2.92 . . 1 . . . . . . . . 4208 1 162 . 1 1 30 30 LYS HE3 H 1 2.92 . . 1 . . . . . . . . 4208 1 163 . 1 1 31 31 GLY H H 1 9.42 . . 1 . . . . . . . . 4208 1 164 . 1 1 31 31 GLY HA2 H 1 4.13 . . 1 . . . . . . . . 4208 1 165 . 1 1 31 31 GLY HA3 H 1 3.72 . . 1 . . . . . . . . 4208 1 166 . 1 1 32 32 GLN H H 1 7.58 . . 1 . . . . . . . . 4208 1 167 . 1 1 32 32 GLN HA H 1 4.46 . . 1 . . . . . . . . 4208 1 168 . 1 1 32 32 GLN HB2 H 1 2.03 . . 1 . . . . . . . . 4208 1 169 . 1 1 32 32 GLN HB3 H 1 2.03 . . 1 . . . . . . . . 4208 1 170 . 1 1 32 32 GLN HG2 H 1 2.43 . . 1 . . . . . . . . 4208 1 171 . 1 1 32 32 GLN HG3 H 1 2.08 . . 1 . . . . . . . . 4208 1 172 . 1 1 32 32 GLN HE21 H 1 8.62 . . 1 . . . . . . . . 4208 1 173 . 1 1 32 32 GLN HE22 H 1 7.4 . . 1 . . . . . . . . 4208 1 174 . 1 1 33 33 GLY H H 1 8.88 . . 1 . . . . . . . . 4208 1 175 . 1 1 33 33 GLY HA2 H 1 4.25 . . 1 . . . . . . . . 4208 1 176 . 1 1 33 33 GLY HA3 H 1 4.05 . . 1 . . . . . . . . 4208 1 177 . 1 1 34 34 ALA H H 1 8.9 . . 1 . . . . . . . . 4208 1 178 . 1 1 34 34 ALA HA H 1 4.08 . . 1 . . . . . . . . 4208 1 179 . 1 1 34 34 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 4208 1 180 . 1 1 34 34 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 4208 1 181 . 1 1 34 34 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 4208 1 182 . 1 1 35 35 GLU H H 1 8.8 . . 1 . . . . . . . . 4208 1 183 . 1 1 35 35 GLU HA H 1 4.14 . . 1 . . . . . . . . 4208 1 184 . 1 1 35 35 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 4208 1 185 . 1 1 35 35 GLU HB3 H 1 2.15 . . 1 . . . . . . . . 4208 1 186 . 1 1 35 35 GLU HG2 H 1 2.37 . . 1 . . . . . . . . 4208 1 187 . 1 1 35 35 GLU HG3 H 1 2.37 . . 1 . . . . . . . . 4208 1 188 . 1 1 36 36 GLU H H 1 7.89 . . 1 . . . . . . . . 4208 1 189 . 1 1 36 36 GLU HA H 1 4.17 . . 1 . . . . . . . . 4208 1 190 . 1 1 36 36 GLU HB2 H 1 2.31 . . 1 . . . . . . . . 4208 1 191 . 1 1 36 36 GLU HB3 H 1 2.18 . . 1 . . . . . . . . 4208 1 192 . 1 1 36 36 GLU HG2 H 1 2.64 . . 1 . . . . . . . . 4208 1 193 . 1 1 36 36 GLU HG3 H 1 2.46 . . 1 . . . . . . . . 4208 1 194 . 1 1 37 37 LEU H H 1 8.48 . . 1 . . . . . . . . 4208 1 195 . 1 1 37 37 LEU HA H 1 4.26 . . 1 . . . . . . . . 4208 1 196 . 1 1 37 37 LEU HB2 H 1 2.31 . . 1 . . . . . . . . 4208 1 197 . 1 1 37 37 LEU HB3 H 1 1.54 . . 1 . . . . . . . . 4208 1 198 . 1 1 37 37 LEU HG H 1 2.0 . . 1 . . . . . . . . 4208 1 199 . 1 1 37 37 LEU HD11 H 1 1.22 . . 1 . . . . . . . . 4208 1 200 . 1 1 37 37 LEU HD12 H 1 1.22 . . 1 . . . . . . . . 4208 1 201 . 1 1 37 37 LEU HD13 H 1 1.22 . . 1 . . . . . . . . 4208 1 202 . 1 1 37 37 LEU HD21 H 1 1.02 . . 1 . . . . . . . . 4208 1 203 . 1 1 37 37 LEU HD22 H 1 1.02 . . 1 . . . . . . . . 4208 1 204 . 1 1 37 37 LEU HD23 H 1 1.02 . . 1 . . . . . . . . 4208 1 205 . 1 1 38 38 TYR H H 1 8.55 . . 1 . . . . . . . . 4208 1 206 . 1 1 38 38 TYR HA H 1 4.12 . . 1 . . . . . . . . 4208 1 207 . 1 1 38 38 TYR HB2 H 1 3.18 . . 1 . . . . . . . . 4208 1 208 . 1 1 38 38 TYR HB3 H 1 3.07 . . 1 . . . . . . . . 4208 1 209 . 1 1 38 38 TYR HD1 H 1 6.89 . . 1 . . . . . . . . 4208 1 210 . 1 1 38 38 TYR HD2 H 1 6.89 . . 1 . . . . . . . . 4208 1 211 . 1 1 38 38 TYR HE1 H 1 6.89 . . 1 . . . . . . . . 4208 1 212 . 1 1 38 38 TYR HE2 H 1 6.89 . . 1 . . . . . . . . 4208 1 213 . 1 1 39 39 LYS H H 1 8.18 . . 1 . . . . . . . . 4208 1 214 . 1 1 39 39 LYS HA H 1 3.59 . . 1 . . . . . . . . 4208 1 215 . 1 1 39 39 LYS HB2 H 1 1.97 . . 1 . . . . . . . . 4208 1 216 . 1 1 39 39 LYS HB3 H 1 1.83 . . 1 . . . . . . . . 4208 1 217 . 1 1 39 39 LYS HG2 H 1 1.42 . . 1 . . . . . . . . 4208 1 218 . 1 1 39 39 LYS HG3 H 1 1.42 . . 1 . . . . . . . . 4208 1 219 . 1 1 39 39 LYS HD2 H 1 1.71 . . 1 . . . . . . . . 4208 1 220 . 1 1 39 39 LYS HD3 H 1 1.71 . . 1 . . . . . . . . 4208 1 221 . 1 1 39 39 LYS HE2 H 1 3.0 . . 1 . . . . . . . . 4208 1 222 . 1 1 39 39 LYS HE3 H 1 3.0 . . 1 . . . . . . . . 4208 1 223 . 1 1 40 40 LYS H H 1 7.97 . . 1 . . . . . . . . 4208 1 224 . 1 1 40 40 LYS HA H 1 3.12 . . 1 . . . . . . . . 4208 1 225 . 1 1 40 40 LYS HB2 H 1 2.12 . . 1 . . . . . . . . 4208 1 226 . 1 1 40 40 LYS HB3 H 1 1.62 . . 1 . . . . . . . . 4208 1 227 . 1 1 40 40 LYS HG2 H 1 0.38 . . 1 . . . . . . . . 4208 1 228 . 1 1 40 40 LYS HG3 H 1 0.38 . . 1 . . . . . . . . 4208 1 229 . 1 1 41 41 MET H H 1 8.23 . . 1 . . . . . . . . 4208 1 230 . 1 1 41 41 MET HA H 1 3.7 . . 1 . . . . . . . . 4208 1 231 . 1 1 41 41 MET HB2 H 1 1.85 . . 1 . . . . . . . . 4208 1 232 . 1 1 41 41 MET HB3 H 1 2.18 . . 1 . . . . . . . . 4208 1 233 . 1 1 41 41 MET HG2 H 1 2.42 . . 1 . . . . . . . . 4208 1 234 . 1 1 41 41 MET HG3 H 1 2.42 . . 1 . . . . . . . . 4208 1 235 . 1 1 42 42 LYS H H 1 8.38 . . 1 . . . . . . . . 4208 1 236 . 1 1 42 42 LYS HA H 1 3.62 . . 1 . . . . . . . . 4208 1 237 . 1 1 42 42 LYS HB2 H 1 1.39 . . 1 . . . . . . . . 4208 1 238 . 1 1 42 42 LYS HB3 H 1 1.48 . . 1 . . . . . . . . 4208 1 239 . 1 1 42 42 LYS HG2 H 1 0.95 . . 1 . . . . . . . . 4208 1 240 . 1 1 42 42 LYS HG3 H 1 0.95 . . 1 . . . . . . . . 4208 1 241 . 1 1 43 43 GLY H H 1 7.64 . . 1 . . . . . . . . 4208 1 242 . 1 1 43 43 GLY HA2 H 1 4.03 . . 1 . . . . . . . . 4208 1 243 . 1 1 43 43 GLY HA3 H 1 3.33 . . 1 . . . . . . . . 4208 1 244 . 1 1 44 44 TYR H H 1 8.41 . . 1 . . . . . . . . 4208 1 245 . 1 1 44 44 TYR HA H 1 4.22 . . 1 . . . . . . . . 4208 1 246 . 1 1 44 44 TYR HB2 H 1 2.18 . . 1 . . . . . . . . 4208 1 247 . 1 1 44 44 TYR HB3 H 1 1.74 . . 1 . . . . . . . . 4208 1 248 . 1 1 44 44 TYR HD1 H 1 6.24 . . 1 . . . . . . . . 4208 1 249 . 1 1 44 44 TYR HD2 H 1 6.24 . . 1 . . . . . . . . 4208 1 250 . 1 1 44 44 TYR HE1 H 1 6.5 . . 1 . . . . . . . . 4208 1 251 . 1 1 44 44 TYR HE2 H 1 6.5 . . 1 . . . . . . . . 4208 1 252 . 1 1 45 45 ALA H H 1 7.86 . . 1 . . . . . . . . 4208 1 253 . 1 1 45 45 ALA HA H 1 3.71 . . 1 . . . . . . . . 4208 1 254 . 1 1 45 45 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4208 1 255 . 1 1 45 45 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4208 1 256 . 1 1 45 45 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4208 1 257 . 1 1 46 46 ASP H H 1 7.76 . . 1 . . . . . . . . 4208 1 258 . 1 1 46 46 ASP HA H 1 4.61 . . 1 . . . . . . . . 4208 1 259 . 1 1 46 46 ASP HB2 H 1 2.94 . . 1 . . . . . . . . 4208 1 260 . 1 1 46 46 ASP HB3 H 1 2.54 . . 1 . . . . . . . . 4208 1 261 . 1 1 47 47 GLY H H 1 7.59 . . 1 . . . . . . . . 4208 1 262 . 1 1 47 47 GLY HA2 H 1 4.14 . . 1 . . . . . . . . 4208 1 263 . 1 1 47 47 GLY HA3 H 1 3.71 . . 1 . . . . . . . . 4208 1 264 . 1 1 48 48 SER H H 1 8.79 . . 1 . . . . . . . . 4208 1 265 . 1 1 48 48 SER HA H 1 4.35 . . 1 . . . . . . . . 4208 1 266 . 1 1 48 48 SER HB2 H 1 3.99 . . 1 . . . . . . . . 4208 1 267 . 1 1 48 48 SER HB3 H 1 3.71 . . 1 . . . . . . . . 4208 1 268 . 1 1 49 49 TYR H H 1 7.07 . . 1 . . . . . . . . 4208 1 269 . 1 1 49 49 TYR HA H 1 4.38 . . 1 . . . . . . . . 4208 1 270 . 1 1 49 49 TYR HB2 H 1 2.81 . . 1 . . . . . . . . 4208 1 271 . 1 1 49 49 TYR HB3 H 1 1.81 . . 1 . . . . . . . . 4208 1 272 . 1 1 49 49 TYR HD1 H 1 6.3 . . 1 . . . . . . . . 4208 1 273 . 1 1 49 49 TYR HD2 H 1 6.3 . . 1 . . . . . . . . 4208 1 274 . 1 1 49 49 TYR HE1 H 1 7.07 . . 1 . . . . . . . . 4208 1 275 . 1 1 49 49 TYR HE2 H 1 7.07 . . 1 . . . . . . . . 4208 1 276 . 1 1 50 50 GLY H H 1 6.44 . . 1 . . . . . . . . 4208 1 277 . 1 1 50 50 GLY HA2 H 1 4.47 . . 1 . . . . . . . . 4208 1 278 . 1 1 50 50 GLY HA3 H 1 3.08 . . 1 . . . . . . . . 4208 1 279 . 1 1 51 51 GLY H H 1 10.41 . . 1 . . . . . . . . 4208 1 280 . 1 1 51 51 GLY HA2 H 1 4.54 . . 1 . . . . . . . . 4208 1 281 . 1 1 51 51 GLY HA3 H 1 3.95 . . 1 . . . . . . . . 4208 1 282 . 1 1 52 52 GLU H H 1 9.0 . . 1 . . . . . . . . 4208 1 283 . 1 1 52 52 GLU HA H 1 4.16 . . 1 . . . . . . . . 4208 1 284 . 1 1 52 52 GLU HB2 H 1 2.23 . . 1 . . . . . . . . 4208 1 285 . 1 1 52 52 GLU HB3 H 1 2.23 . . 1 . . . . . . . . 4208 1 286 . 1 1 52 52 GLU HG2 H 1 2.47 . . 1 . . . . . . . . 4208 1 287 . 1 1 52 52 GLU HG3 H 1 2.47 . . 1 . . . . . . . . 4208 1 288 . 1 1 53 53 ARG H H 1 8.22 . . 1 . . . . . . . . 4208 1 289 . 1 1 53 53 ARG HA H 1 4.77 . . 1 . . . . . . . . 4208 1 290 . 1 1 53 53 ARG HB2 H 1 2.22 . . 1 . . . . . . . . 4208 1 291 . 1 1 53 53 ARG HB3 H 1 2.62 . . 1 . . . . . . . . 4208 1 292 . 1 1 53 53 ARG HG2 H 1 1.88 . . 1 . . . . . . . . 4208 1 293 . 1 1 53 53 ARG HG3 H 1 1.82 . . 1 . . . . . . . . 4208 1 294 . 1 1 53 53 ARG HD2 H 1 3.56 . . 1 . . . . . . . . 4208 1 295 . 1 1 53 53 ARG HD3 H 1 3.56 . . 1 . . . . . . . . 4208 1 296 . 1 1 54 54 LYS H H 1 7.44 . . 1 . . . . . . . . 4208 1 297 . 1 1 54 54 LYS HA H 1 3.57 . . 1 . . . . . . . . 4208 1 298 . 1 1 54 54 LYS HB2 H 1 2.06 . . 1 . . . . . . . . 4208 1 299 . 1 1 54 54 LYS HB3 H 1 2.06 . . 1 . . . . . . . . 4208 1 300 . 1 1 54 54 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 4208 1 301 . 1 1 54 54 LYS HG3 H 1 1.35 . . 1 . . . . . . . . 4208 1 302 . 1 1 54 54 LYS HE2 H 1 2.8 . . 1 . . . . . . . . 4208 1 303 . 1 1 54 54 LYS HE3 H 1 2.8 . . 1 . . . . . . . . 4208 1 304 . 1 1 55 55 ALA H H 1 8.49 . . 1 . . . . . . . . 4208 1 305 . 1 1 55 55 ALA HA H 1 3.84 . . 1 . . . . . . . . 4208 1 306 . 1 1 55 55 ALA HB1 H 1 1.28 . . 1 . . . . . . . . 4208 1 307 . 1 1 55 55 ALA HB2 H 1 1.28 . . 1 . . . . . . . . 4208 1 308 . 1 1 55 55 ALA HB3 H 1 1.28 . . 1 . . . . . . . . 4208 1 309 . 1 1 56 56 MET H H 1 7.4 . . 1 . . . . . . . . 4208 1 310 . 1 1 56 56 MET HA H 1 3.72 . . 1 . . . . . . . . 4208 1 311 . 1 1 56 56 MET HB2 H 1 1.91 . . 1 . . . . . . . . 4208 1 312 . 1 1 56 56 MET HB3 H 1 1.86 . . 1 . . . . . . . . 4208 1 313 . 1 1 56 56 MET HG2 H 1 2.51 . . 1 . . . . . . . . 4208 1 314 . 1 1 56 56 MET HG3 H 1 2.51 . . 1 . . . . . . . . 4208 1 315 . 1 1 57 57 MET H H 1 5.8 . . 1 . . . . . . . . 4208 1 316 . 1 1 57 57 MET HA H 1 1.75 . . 1 . . . . . . . . 4208 1 317 . 1 1 57 57 MET HB2 H 1 -0.78 . . 1 . . . . . . . . 4208 1 318 . 1 1 58 58 THR H H 1 8.05 . . 1 . . . . . . . . 4208 1 319 . 1 1 58 58 THR HA H 1 2.89 . . 1 . . . . . . . . 4208 1 320 . 1 1 58 58 THR HB H 1 3.65 . . 1 . . . . . . . . 4208 1 321 . 1 1 58 58 THR HG21 H 1 1.04 . . 1 . . . . . . . . 4208 1 322 . 1 1 58 58 THR HG22 H 1 1.04 . . 1 . . . . . . . . 4208 1 323 . 1 1 58 58 THR HG23 H 1 1.04 . . 1 . . . . . . . . 4208 1 324 . 1 1 59 59 ASN H H 1 6.93 . . 1 . . . . . . . . 4208 1 325 . 1 1 59 59 ASN HA H 1 4.04 . . 1 . . . . . . . . 4208 1 326 . 1 1 59 59 ASN HB2 H 1 2.48 . . 1 . . . . . . . . 4208 1 327 . 1 1 59 59 ASN HB3 H 1 2.48 . . 1 . . . . . . . . 4208 1 328 . 1 1 59 59 ASN HD21 H 1 7.41 . . 1 . . . . . . . . 4208 1 329 . 1 1 59 59 ASN HD22 H 1 6.78 . . 1 . . . . . . . . 4208 1 330 . 1 1 60 60 ALA H H 1 6.37 . . 1 . . . . . . . . 4208 1 331 . 1 1 60 60 ALA HA H 1 3.91 . . 1 . . . . . . . . 4208 1 332 . 1 1 60 60 ALA HB1 H 1 0.23 . . 1 . . . . . . . . 4208 1 333 . 1 1 60 60 ALA HB2 H 1 0.23 . . 1 . . . . . . . . 4208 1 334 . 1 1 60 60 ALA HB3 H 1 0.23 . . 1 . . . . . . . . 4208 1 335 . 1 1 61 61 VAL H H 1 6.49 . . 1 . . . . . . . . 4208 1 336 . 1 1 61 61 VAL HA H 1 4.29 . . 1 . . . . . . . . 4208 1 337 . 1 1 61 61 VAL HB H 1 2.15 . . 1 . . . . . . . . 4208 1 338 . 1 1 61 61 VAL HG11 H 1 0.25 . . 1 . . . . . . . . 4208 1 339 . 1 1 61 61 VAL HG12 H 1 0.25 . . 1 . . . . . . . . 4208 1 340 . 1 1 61 61 VAL HG13 H 1 0.25 . . 1 . . . . . . . . 4208 1 341 . 1 1 61 61 VAL HG21 H 1 0.0 . . 1 . . . . . . . . 4208 1 342 . 1 1 61 61 VAL HG22 H 1 0.0 . . 1 . . . . . . . . 4208 1 343 . 1 1 61 61 VAL HG23 H 1 0.0 . . 1 . . . . . . . . 4208 1 344 . 1 1 62 62 LYS H H 1 7.45 . . 1 . . . . . . . . 4208 1 345 . 1 1 62 62 LYS HA H 1 3.9 . . 1 . . . . . . . . 4208 1 346 . 1 1 62 62 LYS HB2 H 1 1.95 . . 1 . . . . . . . . 4208 1 347 . 1 1 62 62 LYS HB3 H 1 1.78 . . 1 . . . . . . . . 4208 1 348 . 1 1 62 62 LYS HG2 H 1 1.25 . . 1 . . . . . . . . 4208 1 349 . 1 1 62 62 LYS HG3 H 1 1.25 . . 1 . . . . . . . . 4208 1 350 . 1 1 62 62 LYS HD2 H 1 1.56 . . 1 . . . . . . . . 4208 1 351 . 1 1 62 62 LYS HD3 H 1 1.56 . . 1 . . . . . . . . 4208 1 352 . 1 1 62 62 LYS HE2 H 1 2.9 . . 1 . . . . . . . . 4208 1 353 . 1 1 62 62 LYS HE3 H 1 2.9 . . 1 . . . . . . . . 4208 1 354 . 1 1 63 63 LYS H H 1 8.04 . . 1 . . . . . . . . 4208 1 355 . 1 1 63 63 LYS HA H 1 4.33 . . 1 . . . . . . . . 4208 1 356 . 1 1 63 63 LYS HB2 H 1 1.98 . . 1 . . . . . . . . 4208 1 357 . 1 1 63 63 LYS HB3 H 1 1.68 . . 1 . . . . . . . . 4208 1 358 . 1 1 63 63 LYS HG2 H 1 1.36 . . 1 . . . . . . . . 4208 1 359 . 1 1 63 63 LYS HG3 H 1 1.36 . . 1 . . . . . . . . 4208 1 360 . 1 1 63 63 LYS HD2 H 1 1.41 . . 1 . . . . . . . . 4208 1 361 . 1 1 63 63 LYS HD3 H 1 1.41 . . 1 . . . . . . . . 4208 1 362 . 1 1 64 64 ALA H H 1 7.27 . . 1 . . . . . . . . 4208 1 363 . 1 1 64 64 ALA HA H 1 4.55 . . 1 . . . . . . . . 4208 1 364 . 1 1 64 64 ALA HB1 H 1 1.41 . . 1 . . . . . . . . 4208 1 365 . 1 1 64 64 ALA HB2 H 1 1.41 . . 1 . . . . . . . . 4208 1 366 . 1 1 64 64 ALA HB3 H 1 1.41 . . 1 . . . . . . . . 4208 1 367 . 1 1 65 65 SER H H 1 9.10 . . 1 . . . . . . . . 4208 1 368 . 1 1 65 65 SER HA H 1 4.64 . . 1 . . . . . . . . 4208 1 369 . 1 1 65 65 SER HB2 H 1 4.46 . . 1 . . . . . . . . 4208 1 370 . 1 1 65 65 SER HB3 H 1 4.09 . . 1 . . . . . . . . 4208 1 371 . 1 1 66 66 ASP H H 1 9.02 . . 1 . . . . . . . . 4208 1 372 . 1 1 66 66 ASP HA H 1 4.53 . . 1 . . . . . . . . 4208 1 373 . 1 1 66 66 ASP HB2 H 1 2.78 . . 1 . . . . . . . . 4208 1 374 . 1 1 66 66 ASP HB3 H 1 2.78 . . 1 . . . . . . . . 4208 1 375 . 1 1 67 67 GLU H H 1 8.54 . . 1 . . . . . . . . 4208 1 376 . 1 1 67 67 GLU HA H 1 4.01 . . 1 . . . . . . . . 4208 1 377 . 1 1 67 67 GLU HB2 H 1 2.0 . . 1 . . . . . . . . 4208 1 378 . 1 1 67 67 GLU HB3 H 1 2.16 . . 1 . . . . . . . . 4208 1 379 . 1 1 67 67 GLU HG2 H 1 2.40 . . 1 . . . . . . . . 4208 1 380 . 1 1 67 67 GLU HG3 H 1 2.32 . . 1 . . . . . . . . 4208 1 381 . 1 1 68 68 GLU H H 1 7.85 . . 1 . . . . . . . . 4208 1 382 . 1 1 68 68 GLU HA H 1 3.83 . . 1 . . . . . . . . 4208 1 383 . 1 1 68 68 GLU HB2 H 1 2.65 . . 1 . . . . . . . . 4208 1 384 . 1 1 68 68 GLU HB3 H 1 1.97 . . 1 . . . . . . . . 4208 1 385 . 1 1 68 68 GLU HG2 H 1 2.47 . . 1 . . . . . . . . 4208 1 386 . 1 1 68 68 GLU HG3 H 1 2.32 . . 1 . . . . . . . . 4208 1 387 . 1 1 69 69 LEU H H 1 8.58 . . 1 . . . . . . . . 4208 1 388 . 1 1 69 69 LEU HA H 1 4.35 . . 1 . . . . . . . . 4208 1 389 . 1 1 69 69 LEU HB2 H 1 2.51 . . 1 . . . . . . . . 4208 1 390 . 1 1 69 69 LEU HB3 H 1 1.51 . . 1 . . . . . . . . 4208 1 391 . 1 1 69 69 LEU HD11 H 1 0.91 . . 1 . . . . . . . . 4208 1 392 . 1 1 69 69 LEU HD12 H 1 0.91 . . 1 . . . . . . . . 4208 1 393 . 1 1 69 69 LEU HD13 H 1 0.91 . . 1 . . . . . . . . 4208 1 394 . 1 1 69 69 LEU HD21 H 1 0.77 . . 1 . . . . . . . . 4208 1 395 . 1 1 69 69 LEU HD22 H 1 0.77 . . 1 . . . . . . . . 4208 1 396 . 1 1 69 69 LEU HD23 H 1 0.77 . . 1 . . . . . . . . 4208 1 397 . 1 1 70 70 LYS H H 1 8.7 . . 1 . . . . . . . . 4208 1 398 . 1 1 70 70 LYS HA H 1 3.92 . . 1 . . . . . . . . 4208 1 399 . 1 1 70 70 LYS HB2 H 1 1.85 . . 1 . . . . . . . . 4208 1 400 . 1 1 70 70 LYS HB3 H 1 1.85 . . 1 . . . . . . . . 4208 1 401 . 1 1 70 70 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 4208 1 402 . 1 1 70 70 LYS HG3 H 1 0.97 . . 1 . . . . . . . . 4208 1 403 . 1 1 70 70 LYS HD2 H 1 1.35 . . 1 . . . . . . . . 4208 1 404 . 1 1 70 70 LYS HD3 H 1 1.35 . . 1 . . . . . . . . 4208 1 405 . 1 1 70 70 LYS HE2 H 1 2.52 . . 1 . . . . . . . . 4208 1 406 . 1 1 70 70 LYS HE3 H 1 2.46 . . 1 . . . . . . . . 4208 1 407 . 1 1 71 71 ALA H H 1 8.02 . . 1 . . . . . . . . 4208 1 408 . 1 1 71 71 ALA HA H 1 4.38 . . 1 . . . . . . . . 4208 1 409 . 1 1 71 71 ALA HB1 H 1 1.53 . . 1 . . . . . . . . 4208 1 410 . 1 1 71 71 ALA HB2 H 1 1.53 . . 1 . . . . . . . . 4208 1 411 . 1 1 71 71 ALA HB3 H 1 1.53 . . 1 . . . . . . . . 4208 1 412 . 1 1 72 72 LEU H H 1 8.79 . . 1 . . . . . . . . 4208 1 413 . 1 1 72 72 LEU HA H 1 4.24 . . 1 . . . . . . . . 4208 1 414 . 1 1 72 72 LEU HB2 H 1 2.56 . . 1 . . . . . . . . 4208 1 415 . 1 1 72 72 LEU HB3 H 1 1.99 . . 1 . . . . . . . . 4208 1 416 . 1 1 72 72 LEU HG H 1 1.8 . . 1 . . . . . . . . 4208 1 417 . 1 1 72 72 LEU HD11 H 1 1.57 . . 1 . . . . . . . . 4208 1 418 . 1 1 72 72 LEU HD12 H 1 1.57 . . 1 . . . . . . . . 4208 1 419 . 1 1 72 72 LEU HD13 H 1 1.57 . . 1 . . . . . . . . 4208 1 420 . 1 1 72 72 LEU HD21 H 1 1.33 . . 1 . . . . . . . . 4208 1 421 . 1 1 72 72 LEU HD22 H 1 1.33 . . 1 . . . . . . . . 4208 1 422 . 1 1 72 72 LEU HD23 H 1 1.33 . . 1 . . . . . . . . 4208 1 423 . 1 1 73 73 ALA H H 1 8.7 . . 1 . . . . . . . . 4208 1 424 . 1 1 73 73 ALA HA H 1 4.18 . . 1 . . . . . . . . 4208 1 425 . 1 1 73 73 ALA HB1 H 1 1.92 . . 1 . . . . . . . . 4208 1 426 . 1 1 73 73 ALA HB2 H 1 1.92 . . 1 . . . . . . . . 4208 1 427 . 1 1 73 73 ALA HB3 H 1 1.92 . . 1 . . . . . . . . 4208 1 428 . 1 1 74 74 ASP H H 1 8.28 . . 1 . . . . . . . . 4208 1 429 . 1 1 74 74 ASP HA H 1 4.3 . . 1 . . . . . . . . 4208 1 430 . 1 1 74 74 ASP HB2 H 1 2.84 . . 1 . . . . . . . . 4208 1 431 . 1 1 74 74 ASP HB3 H 1 2.84 . . 1 . . . . . . . . 4208 1 432 . 1 1 75 75 TYR H H 1 8.23 . . 1 . . . . . . . . 4208 1 433 . 1 1 75 75 TYR HA H 1 4.04 . . 1 . . . . . . . . 4208 1 434 . 1 1 75 75 TYR HB2 H 1 3.25 . . 1 . . . . . . . . 4208 1 435 . 1 1 75 75 TYR HB3 H 1 3.01 . . 1 . . . . . . . . 4208 1 436 . 1 1 75 75 TYR HD1 H 1 6.72 . . 1 . . . . . . . . 4208 1 437 . 1 1 75 75 TYR HD2 H 1 6.72 . . 1 . . . . . . . . 4208 1 438 . 1 1 75 75 TYR HE1 H 1 6.52 . . 1 . . . . . . . . 4208 1 439 . 1 1 75 75 TYR HE2 H 1 6.52 . . 1 . . . . . . . . 4208 1 440 . 1 1 76 76 MET H H 1 8.93 . . 1 . . . . . . . . 4208 1 441 . 1 1 76 76 MET HA H 1 3.49 . . 1 . . . . . . . . 4208 1 442 . 1 1 76 76 MET HB2 H 1 2.4 . . 1 . . . . . . . . 4208 1 443 . 1 1 76 76 MET HB3 H 1 1.69 . . 1 . . . . . . . . 4208 1 444 . 1 1 76 76 MET HG2 H 1 3.06 . . 1 . . . . . . . . 4208 1 445 . 1 1 76 76 MET HG3 H 1 1.95 . . 1 . . . . . . . . 4208 1 446 . 1 1 76 76 MET HE1 H 1 2.79 . . 1 . . . . . . . . 4208 1 447 . 1 1 76 76 MET HE2 H 1 2.79 . . 1 . . . . . . . . 4208 1 448 . 1 1 76 76 MET HE3 H 1 2.79 . . 1 . . . . . . . . 4208 1 449 . 1 1 77 77 SER H H 1 7.95 . . 1 . . . . . . . . 4208 1 450 . 1 1 77 77 SER HA H 1 4.46 . . 1 . . . . . . . . 4208 1 451 . 1 1 77 77 SER HB2 H 1 4.28 . . 1 . . . . . . . . 4208 1 452 . 1 1 77 77 SER HB3 H 1 4.05 . . 1 . . . . . . . . 4208 1 453 . 1 1 78 78 LYS H H 1 7.07 . . 1 . . . . . . . . 4208 1 454 . 1 1 78 78 LYS HA H 1 4.35 . . 1 . . . . . . . . 4208 1 455 . 1 1 78 78 LYS HB2 H 1 1.99 . . 1 . . . . . . . . 4208 1 456 . 1 1 78 78 LYS HB3 H 1 1.53 . . 1 . . . . . . . . 4208 1 457 . 1 1 78 78 LYS HG2 H 1 1.37 . . 1 . . . . . . . . 4208 1 458 . 1 1 78 78 LYS HG3 H 1 1.37 . . 1 . . . . . . . . 4208 1 459 . 1 1 78 78 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 4208 1 460 . 1 1 78 78 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 4208 1 461 . 1 1 78 78 LYS HE2 H 1 2.97 . . 1 . . . . . . . . 4208 1 462 . 1 1 78 78 LYS HE3 H 1 2.97 . . 1 . . . . . . . . 4208 1 463 . 1 1 79 79 LEU H H 1 6.86 . . 1 . . . . . . . . 4208 1 464 . 1 1 79 79 LEU HA H 1 3.67 . . 1 . . . . . . . . 4208 1 465 . 1 1 79 79 LEU HB2 H 1 1.45 . . 1 . . . . . . . . 4208 1 466 . 1 1 79 79 LEU HB3 H 1 1.2 . . 1 . . . . . . . . 4208 1 467 . 1 1 79 79 LEU HG H 1 1.12 . . 1 . . . . . . . . 4208 1 468 . 1 1 79 79 LEU HD11 H 1 0.38 . . 1 . . . . . . . . 4208 1 469 . 1 1 79 79 LEU HD12 H 1 0.38 . . 1 . . . . . . . . 4208 1 470 . 1 1 79 79 LEU HD13 H 1 0.38 . . 1 . . . . . . . . 4208 1 471 . 1 1 79 79 LEU HD21 H 1 0.14 . . 1 . . . . . . . . 4208 1 472 . 1 1 79 79 LEU HD22 H 1 0.14 . . 1 . . . . . . . . 4208 1 473 . 1 1 79 79 LEU HD23 H 1 0.14 . . 1 . . . . . . . . 4208 1 stop_ save_