data_10132 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 10132 _Entry.Title ; 1H and 15N assignment of oxidized Pseudomonas aeruginosa cytochrome c551 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-04-15 _Entry.Accession_date 2007-04-16 _Entry.Last_release_date 2008-02-11 _Entry.Original_release_date 2008-02-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Shin-ichi Takayama . J. . 10132 2 Yo-ta Takahashi . . . 10132 3 Shin-ichi Mikami . . . 10132 4 Kiyofumi Irie . . . 10132 5 Shin Kawano . . . 10132 6 Yasuhiko Yamamoto . . . 10132 7 Hikaru Hemmi . . . 10132 8 Ryo Kitahara . . . 10132 9 Shigeyuki Yokoyama . . . 10132 10 Kazuyuki Akasaka . . . 10132 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry, University of Tsukuba' . 10132 2 . 'National Food Research Institute' . 10132 3 . 'RIKEN SPring-8 Center' . 10132 4 . 'RIKEN Genomic Sciences Center' . 10132 5 . ; Department of Biophysics and Biochemistry, Graduate School of Science, University of Tokyo ; . 10132 6 . ; Department of Biotechnological Science, School of Biology-Oriented Science and Technology, Kinki University ; . 10132 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 10132 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 74 10132 '1H chemical shifts' 74 10132 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 . . 2008-02-11 2007-04-15 original author . 10132 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 10133 '1H and 15N assignment of reduced form of Pseudomonas aeruginosa cytochrome c551' 10132 BMRB 4578 '1H, 13C and 15N assignment of F7A/V13M/F34Y/E43Y/V78I variant of Pseudomonas aeruginosa cytochrome c551' 10132 BMRB 758 '1H assignment of Pseudomonas aeruginosa cytochrome c551' 10132 BMRB 759 '1H assignment of Pseudomonas aeruginosa cytochrome c551' 10132 BMRB 760 '1H assignment of Pseudomonas aeruginosa cytochrome c551' 10132 BMRB 761 '1H assignment of Pseudomonas aeruginosa cytochrome c551' 10132 BMRB 968 '1H and 15N assignment of Pseudomonas aeruginosa cytochrome c551 in different condition' 10132 BMRB 969 '1H and 15N assignment of Pseudomonas aeruginosa cytochrome c551 in different condition' 10132 BMRB 970 '1H and 15N assignment of Pseudomonas aeruginosa cytochrome c551 in different condition' 10132 BMRB 971 '1H and 15N assignment of Pseudomonas aeruginosa cytochrome c551 in different condition' 10132 PDB 2PAC 'BMRB Entry Tracking System' 10132 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 10132 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17658890 _Citation.Full_citation . _Citation.Title ; Local conformational transition of Hydrogenobacter thermophilus cytochrome c552 relevant to its redox potential. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 32 _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 9215 _Citation.Page_last 9224 _Citation.Year 2007 _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 Shin-ichi Takayama . J. . 10132 1 2 Yo-ta Takahashi . . . 10132 1 3 Shin-ichi Mikami . . . 10132 1 4 Kiyofumi Irie . . . 10132 1 5 Shin Kawano . . . 10132 1 6 Yasuhiko Yamamoto . . . 10132 1 7 Hikaru Hemmi . . . 10132 1 8 Ryo Kitahara . . . 10132 1 9 Shigeyuki Yokoyama . . . 10132 1 10 Kazuyuki Akasaka . . . 10132 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Cytochrome c' 10132 1 'High-pressure NMR' 10132 1 'Hydrogen bond' 10132 1 'Paramagnetic NMR' 10132 1 'Redox potential' 10132 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 10132 _Assembly.ID 1 _Assembly.Name 'cytochrome c551' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _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_ _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 'cytochrome c' 1 $cytc . . yes native no no . . . 10132 1 2 heme 2 $HEC . . no native no no . . . 10132 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 . 1 CYS 12 12 SG . 2 . 2 HEC 1 1 CAB . . . . . . . . . . 10132 1 2 thioether single . 1 . 1 CYS 15 15 SG . 2 . 2 HEC 1 1 CAC . . . . . . . . . . 10132 1 3 'metal coordination' single . 1 . 1 HIS 16 16 NE . 2 . 2 HEC 1 1 FE . . . . . . . . . . 10132 1 4 'metal coordination' single . 1 . 1 MET 61 61 SD . 2 . 2 HEC 1 1 FE . . . . . . . . . . 10132 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 2PAC . . . . . ; Phe7, Val13, Phe34, Glu43 and Val78 are replaced by Ala, Met, Tyr, Tyr, and Ile, respectively ; 10132 1 yes PDB 351C . . . . . ; Phe7, Val13, Phe34, Glu43 and Val78 are replaced by Ala, Met, Tyr, Tyr, and Ile, respectively ; 10132 1 yes PDB 451C . . . . . ; Phe7, Val13, Phe34, Glu43 and Val78 are replaced by Ala, Met, Tyr, Tyr, and Ile, respectively ; 10132 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytc _Entity.Sf_category entity _Entity.Sf_framecode cytc _Entity.Entry_ID 10132 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c551' _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 ; EDPEVLFKNKGCVACHAIDT KMVGPAYKDVAAKFAGQAGA EAELAQRIKNGSQGVWGPIP MPPNAVSDDEAQTLAKWVLS QK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-26 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 10133 . "cytochrome c551" . . . . . 100.00 82 100.00 100.00 7.33e-52 . . . . 10132 1 2 no BMRB 1333 . "cytochrome c551" . . . . . 98.78 81 100.00 100.00 3.81e-51 . . . . 10132 1 3 no BMRB 1334 . "cytochrome c551" . . . . . 93.90 77 100.00 100.00 3.51e-48 . . . . 10132 1 4 no BMRB 1734 . "cytochrome c551" . . . . . 100.00 82 97.56 97.56 3.27e-49 . . . . 10132 1 5 no BMRB 1866 . "cytochrome c551" . . . . . 100.00 82 97.56 97.56 3.27e-49 . . . . 10132 1 6 no BMRB 2968 . "cytochrome c551" . . . . . 100.00 82 100.00 100.00 7.33e-52 . . . . 10132 1 7 no PDB 2EXV . "Crystal Structure Of The F7a Mutant Of The Cytochrome C551 From Pseudomonas Aeruginosa" . . . . . 100.00 82 98.78 98.78 1.63e-50 . . . . 10132 1 8 no PDB 2PAC . "Solution Structure Of Fe(ii) Cytochrome C551 From Pseudomonas Aeruginosa As Determined By Two-dimensional 1h Nmr" . . . . . 100.00 82 100.00 100.00 7.33e-52 . . . . 10132 1 9 no PDB 351C . "Structure Of Cytochrome C551 From P. Aeruginosa Refined At 1.6 Angstroms Resolution And Comparison Of The Two Redox Forms" . . . . . 100.00 82 100.00 100.00 7.33e-52 . . . . 10132 1 10 no PDB 3X39 . "Domain-swapped Dimer Of Pseudomonas Aeruginosa Cytochrome C551" . . . . . 100.00 82 100.00 100.00 7.33e-52 . . . . 10132 1 11 no PDB 451C . "Structure Of Cytochrome C551 From P. Aeruginosa Refined At 1.6 Angstroms Resolution And Comparison Of The Two Redox Forms" . . . . . 100.00 82 100.00 100.00 7.33e-52 . . . . 10132 1 12 no DBJ BAD11780 . "nirM [Burkholderia cepacia]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 13 no DBJ BAK92489 . "cytochrome c-551 precursor [Pseudomonas aeruginosa NCGM2.S1]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 14 no DBJ BAP19663 . "cytochrome c-551 precursor [Pseudomonas aeruginosa]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 15 no DBJ BAP48532 . "cytochrome c-551 precursor [Pseudomonas aeruginosa]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 16 no DBJ BAQ37290 . "cytochrome c-551 precursor [Pseudomonas aeruginosa]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 17 no EMBL CAA35703 . "unnamed protein product [Pseudomonas aeruginosa]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 18 no EMBL CAA35958 . "cytochrome c-551 [Pseudomonas aeruginosa]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 19 no EMBL CAW25242 . "cytochrome c-551 precursor [Pseudomonas aeruginosa LESB58]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 20 no EMBL CCQ85614 . "Cytochrome c551 NirM [Pseudomonas aeruginosa 18A]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 21 no EMBL CDH68848 . "Cytochrome c-551 [Pseudomonas aeruginosa MH38]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 22 no GB AAG03907 . "cytochrome c-551 precursor [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 23 no GB AAT49429 . "PA0518, partial [synthetic construct]" . . . . . 100.00 105 98.78 100.00 3.11e-51 . . . . 10132 1 24 no GB ABJ15480 . "cytochrome c-551 precursor [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 25 no GB ABR83995 . "cytochrome c-551 precursor [Pseudomonas aeruginosa PA7]" . . . . . 100.00 104 98.78 98.78 7.30e-51 . . . . 10132 1 26 no GB AEO73006 . "cytochrome c-551 precursor [Pseudomonas aeruginosa M18]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 27 no PRF 630481A . "cytochrome c551" . . . . . 100.00 82 100.00 100.00 7.33e-52 . . . . 10132 1 28 no REF NP_249209 . "cytochrome C-551 [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 29 no REF WP_003084872 . "MULTISPECIES: cytochrome c-551 [Pseudomonas]" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 30 no REF WP_003118863 . "cytochrome C biogenesis protein CcsA [Pseudomonas aeruginosa]" . . . . . 100.00 104 98.78 98.78 2.71e-51 . . . . 10132 1 31 no REF WP_003129143 . "MULTISPECIES: cytochrome c-551 [Pseudomonas]" . . . . . 100.00 104 100.00 100.00 7.66e-52 . . . . 10132 1 32 no REF WP_012074083 . "cytochrome C biogenesis protein CcsA [Pseudomonas aeruginosa]" . . . . . 100.00 104 98.78 98.78 7.30e-51 . . . . 10132 1 33 no SP P00099 . "RecName: Full=Cytochrome c-551; AltName: Full=Cytochrome C8; AltName: Full=Cytochrome c551; Flags: Precursor" . . . . . 100.00 104 100.00 100.00 6.51e-52 . . . . 10132 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Cyt c551' abbreviation 10132 1 'Psedomonas aeruginosa cytochrome c-551' common 10132 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 . GLU . 10132 1 2 . ASP . 10132 1 3 . PRO . 10132 1 4 . GLU . 10132 1 5 . VAL . 10132 1 6 . LEU . 10132 1 7 . PHE . 10132 1 8 . LYS . 10132 1 9 . ASN . 10132 1 10 . LYS . 10132 1 11 . GLY . 10132 1 12 . CYS . 10132 1 13 . VAL . 10132 1 14 . ALA . 10132 1 15 . CYS . 10132 1 16 . HIS . 10132 1 17 . ALA . 10132 1 18 . ILE . 10132 1 19 . ASP . 10132 1 20 . THR . 10132 1 21 . LYS . 10132 1 22 . MET . 10132 1 23 . VAL . 10132 1 24 . GLY . 10132 1 25 . PRO . 10132 1 26 . ALA . 10132 1 27 . TYR . 10132 1 28 . LYS . 10132 1 29 . ASP . 10132 1 30 . VAL . 10132 1 31 . ALA . 10132 1 32 . ALA . 10132 1 33 . LYS . 10132 1 34 . PHE . 10132 1 35 . ALA . 10132 1 36 . GLY . 10132 1 37 . GLN . 10132 1 38 . ALA . 10132 1 39 . GLY . 10132 1 40 . ALA . 10132 1 41 . GLU . 10132 1 42 . ALA . 10132 1 43 . GLU . 10132 1 44 . LEU . 10132 1 45 . ALA . 10132 1 46 . GLN . 10132 1 47 . ARG . 10132 1 48 . ILE . 10132 1 49 . LYS . 10132 1 50 . ASN . 10132 1 51 . GLY . 10132 1 52 . SER . 10132 1 53 . GLN . 10132 1 54 . GLY . 10132 1 55 . VAL . 10132 1 56 . TRP . 10132 1 57 . GLY . 10132 1 58 . PRO . 10132 1 59 . ILE . 10132 1 60 . PRO . 10132 1 61 . MET . 10132 1 62 . PRO . 10132 1 63 . PRO . 10132 1 64 . ASN . 10132 1 65 . ALA . 10132 1 66 . VAL . 10132 1 67 . SER . 10132 1 68 . ASP . 10132 1 69 . ASP . 10132 1 70 . GLU . 10132 1 71 . ALA . 10132 1 72 . GLN . 10132 1 73 . THR . 10132 1 74 . LEU . 10132 1 75 . ALA . 10132 1 76 . LYS . 10132 1 77 . TRP . 10132 1 78 . VAL . 10132 1 79 . LEU . 10132 1 80 . SER . 10132 1 81 . GLN . 10132 1 82 . LYS . 10132 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 . GLU 1 1 10132 1 . ASP 2 2 10132 1 . PRO 3 3 10132 1 . GLU 4 4 10132 1 . VAL 5 5 10132 1 . LEU 6 6 10132 1 . PHE 7 7 10132 1 . LYS 8 8 10132 1 . ASN 9 9 10132 1 . LYS 10 10 10132 1 . GLY 11 11 10132 1 . CYS 12 12 10132 1 . VAL 13 13 10132 1 . ALA 14 14 10132 1 . CYS 15 15 10132 1 . HIS 16 16 10132 1 . ALA 17 17 10132 1 . ILE 18 18 10132 1 . ASP 19 19 10132 1 . THR 20 20 10132 1 . LYS 21 21 10132 1 . MET 22 22 10132 1 . VAL 23 23 10132 1 . GLY 24 24 10132 1 . PRO 25 25 10132 1 . ALA 26 26 10132 1 . TYR 27 27 10132 1 . LYS 28 28 10132 1 . ASP 29 29 10132 1 . VAL 30 30 10132 1 . ALA 31 31 10132 1 . ALA 32 32 10132 1 . LYS 33 33 10132 1 . PHE 34 34 10132 1 . ALA 35 35 10132 1 . GLY 36 36 10132 1 . GLN 37 37 10132 1 . ALA 38 38 10132 1 . GLY 39 39 10132 1 . ALA 40 40 10132 1 . GLU 41 41 10132 1 . ALA 42 42 10132 1 . GLU 43 43 10132 1 . LEU 44 44 10132 1 . ALA 45 45 10132 1 . GLN 46 46 10132 1 . ARG 47 47 10132 1 . ILE 48 48 10132 1 . LYS 49 49 10132 1 . ASN 50 50 10132 1 . GLY 51 51 10132 1 . SER 52 52 10132 1 . GLN 53 53 10132 1 . GLY 54 54 10132 1 . VAL 55 55 10132 1 . TRP 56 56 10132 1 . GLY 57 57 10132 1 . PRO 58 58 10132 1 . ILE 59 59 10132 1 . PRO 60 60 10132 1 . MET 61 61 10132 1 . PRO 62 62 10132 1 . PRO 63 63 10132 1 . ASN 64 64 10132 1 . ALA 65 65 10132 1 . VAL 66 66 10132 1 . SER 67 67 10132 1 . ASP 68 68 10132 1 . ASP 69 69 10132 1 . GLU 70 70 10132 1 . ALA 71 71 10132 1 . GLN 72 72 10132 1 . THR 73 73 10132 1 . LEU 74 74 10132 1 . ALA 75 75 10132 1 . LYS 76 76 10132 1 . TRP 77 77 10132 1 . VAL 78 78 10132 1 . LEU 79 79 10132 1 . SER 80 80 10132 1 . GLN 81 81 10132 1 . LYS 82 82 10132 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 10132 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _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 HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _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 . HEC . 10132 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 10132 _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 . 287 . no . 'Pseudomonas aeruginosa' . . Eubacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . . . . . . 10132 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 10132 _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 . 'recombinant technology' . 'E. coli' . . Escherichia coli . . . . . . . . . . . . . plasmid . . pKK223-3 . . . . . . 10132 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 10132 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _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 yes _Chem_comp.Model_coordinates_db_code 1DY7 _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 Wed Sep 21 16:16:46 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 CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 10132 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 10132 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 10132 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 10132 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 10132 HEC InChI=1S/C34H34N4O4.Fe/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;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 10132 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 10132 HEC 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'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 10132 HEC 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 FE . FE . . FE . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 10132 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 10132 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 10132 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 10132 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 10132 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 10132 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 10132 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 10132 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 10132 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 10132 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 10132 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 10132 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 10132 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 10132 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 10132 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 10132 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 10132 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 10132 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 10132 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 10132 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 10132 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 10132 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 10132 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 10132 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 10132 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 10132 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 10132 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 10132 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 10132 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 10132 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 10132 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 10132 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 10132 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 10132 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 10132 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 10132 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 10132 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 10132 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 10132 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 10132 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 10132 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 10132 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 10132 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 10132 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 10132 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 10132 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 10132 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 10132 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 10132 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 10132 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 10132 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 10132 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 10132 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 10132 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 10132 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 10132 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 10132 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 10132 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 10132 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 10132 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 10132 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 10132 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 10132 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 10132 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 10132 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 10132 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 10132 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 10132 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 10132 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 10132 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 10132 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 10132 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 10132 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 10132 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 10132 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 10132 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 10132 HEC 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 FE NA no N 1 . 10132 HEC 2 . SING FE NB no N 2 . 10132 HEC 3 . SING FE NC no N 3 . 10132 HEC 4 . SING FE ND no N 4 . 10132 HEC 5 . DOUB CHA C1A no N 5 . 10132 HEC 6 . SING CHA C4D no N 6 . 10132 HEC 7 . SING CHA HHA no N 7 . 10132 HEC 8 . DOUB CHB C4A no N 8 . 10132 HEC 9 . SING CHB C1B no N 9 . 10132 HEC 10 . SING CHB HHB no N 10 . 10132 HEC 11 . DOUB CHC C4B no N 11 . 10132 HEC 12 . SING CHC C1C no N 12 . 10132 HEC 13 . SING CHC HHC no N 13 . 10132 HEC 14 . DOUB CHD C4C no N 14 . 10132 HEC 15 . SING CHD C1D no N 15 . 10132 HEC 16 . SING CHD HHD no N 16 . 10132 HEC 17 . SING NA C1A yes N 17 . 10132 HEC 18 . SING NA C4A yes N 18 . 10132 HEC 19 . SING C1A C2A yes N 19 . 10132 HEC 20 . DOUB C2A C3A yes N 20 . 10132 HEC 21 . SING C2A CAA no N 21 . 10132 HEC 22 . SING C3A C4A yes N 22 . 10132 HEC 23 . SING C3A CMA no N 23 . 10132 HEC 24 . SING CMA HMA1 no N 24 . 10132 HEC 25 . SING CMA HMA2 no N 25 . 10132 HEC 26 . SING CMA HMA3 no N 26 . 10132 HEC 27 . SING CAA CBA no N 27 . 10132 HEC 28 . SING CAA HAA1 no N 28 . 10132 HEC 29 . SING CAA HAA2 no N 29 . 10132 HEC 30 . SING CBA CGA no N 30 . 10132 HEC 31 . SING CBA HBA1 no N 31 . 10132 HEC 32 . SING CBA HBA2 no N 32 . 10132 HEC 33 . DOUB CGA O1A no N 33 . 10132 HEC 34 . SING CGA O2A no N 34 . 10132 HEC 35 . SING O2A H2A no N 35 . 10132 HEC 36 . SING NB C1B yes N 36 . 10132 HEC 37 . SING NB C4B yes N 37 . 10132 HEC 38 . DOUB C1B C2B yes N 38 . 10132 HEC 39 . SING C2B C3B yes N 39 . 10132 HEC 40 . SING C2B CMB no N 40 . 10132 HEC 41 . SING C3B C4B yes N 41 . 10132 HEC 42 . DOUB C3B CAB no E 42 . 10132 HEC 43 . SING CMB HMB1 no N 43 . 10132 HEC 44 . SING CMB HMB2 no N 44 . 10132 HEC 45 . SING CMB HMB3 no N 45 . 10132 HEC 46 . SING CAB CBB no N 46 . 10132 HEC 47 . SING CAB HAB no N 47 . 10132 HEC 48 . SING CBB HBB1 no N 48 . 10132 HEC 49 . SING CBB HBB2 no N 49 . 10132 HEC 50 . SING CBB HBB3 no N 50 . 10132 HEC 51 . SING NC C1C yes N 51 . 10132 HEC 52 . SING NC C4C yes N 52 . 10132 HEC 53 . DOUB C1C C2C yes N 53 . 10132 HEC 54 . SING C2C C3C yes N 54 . 10132 HEC 55 . SING C2C CMC no N 55 . 10132 HEC 56 . SING C3C C4C yes N 56 . 10132 HEC 57 . DOUB C3C CAC no E 57 . 10132 HEC 58 . SING CMC HMC1 no N 58 . 10132 HEC 59 . SING CMC HMC2 no N 59 . 10132 HEC 60 . SING CMC HMC3 no N 60 . 10132 HEC 61 . SING CAC CBC no N 61 . 10132 HEC 62 . SING CAC HAC no N 62 . 10132 HEC 63 . SING CBC HBC1 no N 63 . 10132 HEC 64 . SING CBC HBC2 no N 64 . 10132 HEC 65 . SING CBC HBC3 no N 65 . 10132 HEC 66 . SING ND C1D yes N 66 . 10132 HEC 67 . SING ND C4D yes N 67 . 10132 HEC 68 . DOUB C1D C2D yes N 68 . 10132 HEC 69 . SING C2D C3D yes N 69 . 10132 HEC 70 . SING C2D CMD no N 70 . 10132 HEC 71 . DOUB C3D C4D yes N 71 . 10132 HEC 72 . SING C3D CAD no N 72 . 10132 HEC 73 . SING CMD HMD1 no N 73 . 10132 HEC 74 . SING CMD HMD2 no N 74 . 10132 HEC 75 . SING CMD HMD3 no N 75 . 10132 HEC 76 . SING CAD CBD no N 76 . 10132 HEC 77 . SING CAD HAD1 no N 77 . 10132 HEC 78 . SING CAD HAD2 no N 78 . 10132 HEC 79 . SING CBD CGD no N 79 . 10132 HEC 80 . SING CBD HBD1 no N 80 . 10132 HEC 81 . SING CBD HBD2 no N 81 . 10132 HEC 82 . DOUB CGD O1D no N 82 . 10132 HEC 83 . SING CGD O2D no N 83 . 10132 HEC 84 . SING O2D H2D no N 84 . 10132 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 10132 _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 'cytochrome c551' [U-15N] . . 1 $cytc . . 1 . . mM . . . . 10132 1 2 'potassium phosphate' . . . . . . . 20 . . mM . . . . 10132 1 3 'potassium ferricyanide' . . . . . . . 10 . . mM . . . . 10132 1 stop_ save_ ####################### # Sample conditions # ####################### save_Cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_1 _Sample_condition_list.Entry_ID 10132 _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 6.0 0.2 pH 10132 1 temperature 296 2 K 10132 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 10132 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 10132 _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 '1H15N HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $Cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 10132 1 stop_ save_ save_1H15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H15N_HSQC _NMR_spec_expt.Entry_ID 10132 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode Ref_1 _Chem_shift_reference.Entry_ID 10132 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 10132 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 10132 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_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_1 _Assigned_chem_shift_list.Entry_ID 10132 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $Ref_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 '1H15N HSQC' 1 $sample_1 isotropic 10132 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 H H 1 9.241 0.02 . 1 . . . . 2 ASP H . 10132 1 2 . 1 1 2 2 ASP N N 15 126.214 0.05 . 1 . . . . 2 ASP N . 10132 1 3 . 1 1 4 4 GLU H H 1 8.253 0.02 . 1 . . . . 4 GLU H . 10132 1 4 . 1 1 4 4 GLU N N 15 116.401 0.05 . 1 . . . . 4 GLU N . 10132 1 5 . 1 1 5 5 VAL H H 1 7.07 0.02 . 1 . . . . 5 VAL H . 10132 1 6 . 1 1 5 5 VAL N N 15 120.058 0.05 . 1 . . . . 5 VAL N . 10132 1 7 . 1 1 6 6 LEU H H 1 7.409 0.02 . 1 . . . . 6 LEU H . 10132 1 8 . 1 1 6 6 LEU N N 15 121.15 0.05 . 1 . . . . 6 LEU N . 10132 1 9 . 1 1 7 7 PHE H H 1 8.007 0.02 . 1 . . . . 7 PHE H . 10132 1 10 . 1 1 7 7 PHE N N 15 117.775 0.05 . 1 . . . . 7 PHE N . 10132 1 11 . 1 1 8 8 LYS H H 1 6.981 0.02 . 1 . . . . 8 LYS H . 10132 1 12 . 1 1 8 8 LYS N N 15 116.059 0.05 . 1 . . . . 8 LYS N . 10132 1 13 . 1 1 9 9 ASN H H 1 8.746 0.02 . 1 . . . . 9 ASN H . 10132 1 14 . 1 1 9 9 ASN N N 15 119.963 0.05 . 1 . . . . 9 ASN N . 10132 1 15 . 1 1 10 10 LYS H H 1 8.542 0.02 . 1 . . . . 10 LYS H . 10132 1 16 . 1 1 10 10 LYS N N 15 115.009 0.05 . 1 . . . . 10 LYS N . 10132 1 17 . 1 1 11 11 GLY H H 1 7.575 0.02 . 1 . . . . 11 GLY H . 10132 1 18 . 1 1 11 11 GLY N N 15 106.079 0.05 . 1 . . . . 11 GLY N . 10132 1 19 . 1 1 13 13 VAL H H 1 6.748 0.02 . 1 . . . . 13 VAL H . 10132 1 20 . 1 1 13 13 VAL N N 15 112.488 0.05 . 1 . . . . 13 VAL N . 10132 1 21 . 1 1 14 14 ALA H H 1 6.848 0.02 . 1 . . . . 14 ALA H . 10132 1 22 . 1 1 14 14 ALA N N 15 121.924 0.05 . 1 . . . . 14 ALA N . 10132 1 23 . 1 1 15 15 CYS H H 1 6.883 0.02 . 1 . . . . 15 CYS H . 10132 1 24 . 1 1 15 15 CYS N N 15 109.987 0.05 . 1 . . . . 15 CYS N . 10132 1 25 . 1 1 16 16 HIS H H 1 8.949 0.02 . 1 . . . . 16 HIS H . 10132 1 26 . 1 1 16 16 HIS N N 15 118.987 0.05 . 1 . . . . 16 HIS N . 10132 1 27 . 1 1 17 17 ALA H H 1 10.504 0.02 . 1 . . . . 17 ALA H . 10132 1 28 . 1 1 17 17 ALA N N 15 126.655 0.05 . 1 . . . . 17 ALA N . 10132 1 29 . 1 1 18 18 ILE H H 1 9.191 0.02 . 1 . . . . 18 ILE H . 10132 1 30 . 1 1 18 18 ILE N N 15 119.362 0.05 . 1 . . . . 18 ILE N . 10132 1 31 . 1 1 19 19 ASP H H 1 8.653 0.02 . 1 . . . . 19 ASP H . 10132 1 32 . 1 1 19 19 ASP N N 15 113.603 0.05 . 1 . . . . 19 ASP N . 10132 1 33 . 1 1 20 20 THR H H 1 7.353 0.02 . 1 . . . . 20 THR H . 10132 1 34 . 1 1 20 20 THR N N 15 113.271 0.05 . 1 . . . . 20 THR N . 10132 1 35 . 1 1 21 21 LYS H H 1 9.103 0.02 . 1 . . . . 21 LYS H . 10132 1 36 . 1 1 21 21 LYS N N 15 127.716 0.05 . 1 . . . . 21 LYS N . 10132 1 37 . 1 1 22 22 MET H H 1 8.661 0.02 . 1 . . . . 22 MET H . 10132 1 38 . 1 1 22 22 MET N N 15 130.147 0.05 . 1 . . . . 22 MET N . 10132 1 39 . 1 1 23 23 VAL H H 1 7.797 0.02 . 1 . . . . 23 VAL H . 10132 1 40 . 1 1 23 23 VAL N N 15 122.848 0.05 . 1 . . . . 23 VAL N . 10132 1 41 . 1 1 24 24 GLY H H 1 8.972 0.02 . 1 . . . . 24 GLY H . 10132 1 42 . 1 1 24 24 GLY N N 15 104.823 0.05 . 1 . . . . 24 GLY N . 10132 1 43 . 1 1 26 26 ALA H H 1 10.154 0.02 . 1 . . . . 26 ALA H . 10132 1 44 . 1 1 26 26 ALA N N 15 127.914 0.05 . 1 . . . . 26 ALA N . 10132 1 45 . 1 1 27 27 TYR H H 1 9.293 0.02 . 1 . . . . 27 TYR H . 10132 1 46 . 1 1 27 27 TYR N N 15 123.683 0.05 . 1 . . . . 27 TYR N . 10132 1 47 . 1 1 28 28 LYS H H 1 9.496 0.02 . 1 . . . . 28 LYS H . 10132 1 48 . 1 1 28 28 LYS N N 15 118.124 0.05 . 1 . . . . 28 LYS N . 10132 1 49 . 1 1 29 29 ASP H H 1 7.254 0.02 . 1 . . . . 29 ASP H . 10132 1 50 . 1 1 29 29 ASP N N 15 120.289 0.05 . 1 . . . . 29 ASP N . 10132 1 51 . 1 1 30 30 VAL H H 1 7.929 0.02 . 1 . . . . 30 VAL H . 10132 1 52 . 1 1 30 30 VAL N N 15 123.087 0.05 . 1 . . . . 30 VAL N . 10132 1 53 . 1 1 31 31 ALA H H 1 8.521 0.02 . 1 . . . . 31 ALA H . 10132 1 54 . 1 1 31 31 ALA N N 15 121.525 0.05 . 1 . . . . 31 ALA N . 10132 1 55 . 1 1 32 32 ALA H H 1 7.636 0.02 . 1 . . . . 32 LYS H . 10132 1 56 . 1 1 32 32 ALA N N 15 118.292 0.05 . 1 . . . . 32 LYS N . 10132 1 57 . 1 1 33 33 LYS H H 1 7.649 0.02 . 1 . . . . 33 LYS H . 10132 1 58 . 1 1 33 33 LYS N N 15 119.291 0.05 . 1 . . . . 33 LYS N . 10132 1 59 . 1 1 34 34 PHE H H 1 7.435 0.02 . 1 . . . . 34 PHE H . 10132 1 60 . 1 1 34 34 PHE N N 15 114.149 0.05 . 1 . . . . 34 PHE N . 10132 1 61 . 1 1 35 35 ALA H H 1 7.506 0.02 . 1 . . . . 35 ALA H . 10132 1 62 . 1 1 35 35 ALA N N 15 124.318 0.05 . 1 . . . . 35 ALA N . 10132 1 63 . 1 1 36 36 GLY H H 1 8.777 0.02 . 1 . . . . 36 GLY H . 10132 1 64 . 1 1 36 36 GLY N N 15 111.102 0.05 . 1 . . . . 36 GLY N . 10132 1 65 . 1 1 37 37 GLN H H 1 7.812 0.02 . 1 . . . . 37 GLN H . 10132 1 66 . 1 1 37 37 GLN N N 15 120.813 0.05 . 1 . . . . 37 GLN N . 10132 1 67 . 1 1 38 38 ALA H H 1 8.851 0.02 . 1 . . . . 38 ALA H . 10132 1 68 . 1 1 38 38 ALA N N 15 131.17 0.05 . 1 . . . . 38 ALA N . 10132 1 69 . 1 1 39 39 GLY H H 1 8.939 0.02 . 1 . . . . 39 GLY H . 10132 1 70 . 1 1 39 39 GLY N N 15 110.462 0.05 . 1 . . . . 39 GLY N . 10132 1 71 . 1 1 40 40 ALA H H 1 7.665 0.02 . 1 . . . . 40 ALA H . 10132 1 72 . 1 1 40 40 ALA N N 15 121.175 0.05 . 1 . . . . 40 ALA N . 10132 1 73 . 1 1 41 41 GLU H H 1 8.619 0.02 . 1 . . . . 41 GLU H . 10132 1 74 . 1 1 41 41 GLU N N 15 118.043 0.05 . 1 . . . . 41 GLU N . 10132 1 75 . 1 1 42 42 ALA H H 1 7.535 0.02 . 1 . . . . 42 ALA H . 10132 1 76 . 1 1 42 42 ALA N N 15 119.653 0.05 . 1 . . . . 42 ALA N . 10132 1 77 . 1 1 43 43 GLU H H 1 7.453 0.02 . 1 . . . . 43 GLU H . 10132 1 78 . 1 1 43 43 GLU N N 15 122.8 0.05 . 1 . . . . 43 GLU N . 10132 1 79 . 1 1 44 44 LEU H H 1 8.161 0.02 . 1 . . . . 44 LEU H . 10132 1 80 . 1 1 44 44 LEU N N 15 118.239 0.05 . 1 . . . . 44 LEU N . 10132 1 81 . 1 1 45 45 ALA H H 1 7.958 0.02 . 1 . . . . 45 ALA H . 10132 1 82 . 1 1 45 45 ALA N N 15 121.396 0.05 . 1 . . . . 45 ALA N . 10132 1 83 . 1 1 46 46 GLN H H 1 7.354 0.02 . 1 . . . . 46 GLN H . 10132 1 84 . 1 1 46 46 GLN N N 15 116.284 0.05 . 1 . . . . 46 GLN N . 10132 1 85 . 1 1 47 47 ARG H H 1 7.758 0.02 . 1 . . . . 47 ARG H . 10132 1 86 . 1 1 47 47 ARG N N 15 120.125 0.05 . 1 . . . . 47 ARG N . 10132 1 87 . 1 1 48 48 ILE H H 1 8.344 0.02 . 1 . . . . 48 ILE H . 10132 1 88 . 1 1 48 48 ILE N N 15 119.911 0.05 . 1 . . . . 48 ILE N . 10132 1 89 . 1 1 49 49 LYS H H 1 8.256 0.02 . 1 . . . . 49 LYS H . 10132 1 90 . 1 1 49 49 LYS N N 15 119.306 0.05 . 1 . . . . 49 LYS N . 10132 1 91 . 1 1 50 50 ASN H H 1 10.164 0.02 . 1 . . . . 50 ASN H . 10132 1 92 . 1 1 50 50 ASN N N 15 111.805 0.05 . 1 . . . . 50 ASN N . 10132 1 93 . 1 1 51 51 GLY H H 1 9.552 0.02 . 1 . . . . 51 GLY H . 10132 1 94 . 1 1 51 51 GLY N N 15 113.824 0.05 . 1 . . . . 51 GLY N . 10132 1 95 . 1 1 52 52 SER H H 1 10.12 0.02 . 1 . . . . 52 SER H . 10132 1 96 . 1 1 52 52 SER N N 15 113.101 0.05 . 1 . . . . 52 SER N . 10132 1 97 . 1 1 53 53 GLN H H 1 8.436 0.02 . 1 . . . . 53 GLN H . 10132 1 98 . 1 1 53 53 GLN N N 15 124.128 0.05 . 1 . . . . 53 GLN N . 10132 1 99 . 1 1 54 54 GLY H H 1 8.49 0.02 . 1 . . . . 54 GLY H . 10132 1 100 . 1 1 54 54 GLY N N 15 110.632 0.05 . 1 . . . . 54 GLY N . 10132 1 101 . 1 1 55 55 VAL H H 1 9.92 0.02 . 1 . . . . 55 VAL H . 10132 1 102 . 1 1 55 55 VAL N N 15 127.822 0.05 . 1 . . . . 55 VAL N . 10132 1 103 . 1 1 56 56 TRP H H 1 10.075 0.02 . 1 . . . . 56 TRP H . 10132 1 104 . 1 1 56 56 TRP N N 15 122.134 0.05 . 1 . . . . 56 TRP N . 10132 1 105 . 1 1 57 57 GLY H H 1 7.752 0.02 . 1 . . . . 57 GLY H . 10132 1 106 . 1 1 57 57 GLY N N 15 109.92 0.05 . 1 . . . . 57 GLY N . 10132 1 107 . 1 1 59 59 ILE H H 1 7.074 0.02 . 1 . . . . 59 ILE H . 10132 1 108 . 1 1 59 59 ILE N N 15 122.728 0.05 . 1 . . . . 59 ILE N . 10132 1 109 . 1 1 61 61 MET H H 1 9.334 0.02 . 1 . . . . 61 MET H . 10132 1 110 . 1 1 61 61 MET N N 15 122.834 0.05 . 1 . . . . 61 MET N . 10132 1 111 . 1 1 64 64 ASN H H 1 9.391 0.02 . 1 . . . . 64 ASN H . 10132 1 112 . 1 1 64 64 ASN N N 15 118.581 0.05 . 1 . . . . 64 ASN N . 10132 1 113 . 1 1 65 65 ALA H H 1 9.284 0.02 . 1 . . . . 65 ALA H . 10132 1 114 . 1 1 65 65 ALA N N 15 129.203 0.05 . 1 . . . . 65 ALA N . 10132 1 115 . 1 1 66 66 VAL H H 1 8.222 0.02 . 1 . . . . 66 VAL H . 10132 1 116 . 1 1 66 66 VAL N N 15 114.93 0.05 . 1 . . . . 66 VAL N . 10132 1 117 . 1 1 67 67 SER H H 1 9.349 0.02 . 1 . . . . 67 SER H . 10132 1 118 . 1 1 67 67 SER N N 15 119.759 0.05 . 1 . . . . 67 SER N . 10132 1 119 . 1 1 68 68 ASP H H 1 9.044 0.02 . 1 . . . . 68 ASP H . 10132 1 120 . 1 1 68 68 ASP N N 15 121.904 0.05 . 1 . . . . 68 ASP N . 10132 1 121 . 1 1 69 69 ASP H H 1 8.45 0.02 . 1 . . . . 69 ASP H . 10132 1 122 . 1 1 69 69 ASP N N 15 119.506 0.05 . 1 . . . . 69 ASP N . 10132 1 123 . 1 1 70 70 GLU H H 1 7.873 0.02 . 1 . . . . 70 GLU H . 10132 1 124 . 1 1 70 70 GLU N N 15 122.177 0.05 . 1 . . . . 70 GLU N . 10132 1 125 . 1 1 71 71 ALA H H 1 8.829 0.02 . 1 . . . . 71 ALA H . 10132 1 126 . 1 1 71 71 ALA N N 15 121.867 0.05 . 1 . . . . 71 ALA N . 10132 1 127 . 1 1 72 72 GLN H H 1 7.975 0.02 . 1 . . . . 72 GLN H . 10132 1 128 . 1 1 72 72 GLN N N 15 117.899 0.05 . 1 . . . . 72 GLN N . 10132 1 129 . 1 1 73 73 THR H H 1 8.038 0.02 . 1 . . . . 73 THR H . 10132 1 130 . 1 1 73 73 THR N N 15 118.589 0.05 . 1 . . . . 73 THR N . 10132 1 131 . 1 1 74 74 LEU H H 1 8.098 0.02 . 1 . . . . 74 LEU H . 10132 1 132 . 1 1 74 74 LEU N N 15 121.764 0.05 . 1 . . . . 74 LEU N . 10132 1 133 . 1 1 75 75 ALA H H 1 7.999 0.02 . 1 . . . . 75 ALA H . 10132 1 134 . 1 1 75 75 ALA N N 15 122.305 0.05 . 1 . . . . 75 ALA N . 10132 1 135 . 1 1 76 76 LYS H H 1 7.851 0.02 . 1 . . . . 76 LYS H . 10132 1 136 . 1 1 76 76 LYS N N 15 116.379 0.05 . 1 . . . . 76 LYS N . 10132 1 137 . 1 1 77 77 TRP H H 1 7.441 0.02 . 1 . . . . 77 TRP H . 10132 1 138 . 1 1 77 77 TRP N N 15 120.646 0.05 . 1 . . . . 77 TRP N . 10132 1 139 . 1 1 78 78 VAL H H 1 8.292 0.02 . 1 . . . . 78 VAL H . 10132 1 140 . 1 1 78 78 VAL N N 15 122.531 0.05 . 1 . . . . 78 VAL N . 10132 1 141 . 1 1 79 79 LEU H H 1 7.288 0.02 . 1 . . . . 79 LEU H . 10132 1 142 . 1 1 79 79 LEU N N 15 114.731 0.05 . 1 . . . . 79 LEU N . 10132 1 143 . 1 1 80 80 SER H H 1 7.183 0.02 . 1 . . . . 80 SER H . 10132 1 144 . 1 1 80 80 SER N N 15 113.518 0.05 . 1 . . . . 80 SER N . 10132 1 145 . 1 1 81 81 GLN H H 1 7.075 0.02 . 1 . . . . 81 GLN H . 10132 1 146 . 1 1 81 81 GLN N N 15 121.572 0.05 . 1 . . . . 81 GLN N . 10132 1 147 . 1 1 82 82 LYS H H 1 7.515 0.02 . 1 . . . . 82 LYS H . 10132 1 148 . 1 1 82 82 LYS N N 15 126.214 0.05 . 1 . . . . 82 LYS N . 10132 1 stop_ save_