data_1582 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1582 _Entry.Title ; Deletion of the omega-loop in the Active Site of Staphylococcal Nuclease 2. Effects on Protein Structure and Dynamics ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Donna Baldisseri . M. . 1582 2 Dennis Torchia . A. . 1582 3 Leslie Poole . B. . 1582 4 John Gerlt . A. . 1582 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1582 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 129 1582 '1H chemical shifts' 129 1582 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 4 . . 2010-06-15 . revision BMRB 'Complete natural source information' 1582 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1582 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1582 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1582 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1582 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Baldisseri, Donna M., Torchia, Dennis A., Poole, Leslie B., Gerlt, John A., "Deletion of the omega-loop in the Active Site of Staphylococcal Nuclease 2. Effects on Protein Structure and Dynamics," Biochemistry 30, 3628-3633 (1991). ; _Citation.Title ; Deletion of the omega-loop in the Active Site of Staphylococcal Nuclease 2. Effects on Protein Structure and Dynamics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3628 _Citation.Page_last 3633 _Citation.Year 1991 _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 Donna Baldisseri . M. . 1582 1 2 Dennis Torchia . A. . 1582 1 3 Leslie Poole . B. . 1582 1 4 John Gerlt . A. . 1582 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_micrococcal_nuclease _Assembly.Sf_category assembly _Assembly.Sf_framecode system_micrococcal_nuclease _Assembly.Entry_ID 1582 _Assembly.ID 1 _Assembly.Name 'micrococcal nuclease' _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'micrococcal nuclease' 1 $micrococcal_nuclease . . . . . . . . . 1582 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'micrococcal nuclease' system 1582 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_micrococcal_nuclease _Entity.Sf_category entity _Entity.Sf_framecode micrococcal_nuclease _Entity.Entry_ID 1582 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'micrococcal nuclease' _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 ; XXXXXXXXXXXXKLHKEPAT LIKAIDGDTVKLMYKGQPMT FRLLLVDTPDTKHPKKGVEK YGPEASAFTKKMVENAKKIE VEFNKGQRTDKYGRGLAYIY ADGKMVNEALVRQGLAKVAY VYKPNNTHEQHLRKSEAQAK KEKLNIWSENDADSGQ ; _Entity.Polymer_seq_one_letter_code ; XXXXXXXXXXXXKLHKEPAT LIKAIDGDTVKLMYKGQPMT FRLLLVDTPDTKHPKKGVEK YGPEASAFTKKMVENAKKIE VEFNKGQRTDKYGRGLAYIY ADGKMVNEALVRQGLAKVAY VYKPNNTHEQHLRKSEAQAK KEKLNIWSENDADSGQ ; _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 156 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 3.1.31.1 _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 136 . "micrococcal nuclease" . . . . . 92.31 156 99.31 100.00 1.74e-99 . . . . 1582 1 2 no BMRB 1581 . "micrococcal nuclease" . . . . . 92.31 156 99.31 100.00 3.36e-99 . . . . 1582 1 3 no BMRB 16585 . SNase140 . . . . . 86.54 140 97.78 99.26 4.05e-90 . . . . 1582 1 4 no BMRB 1704 . "micrococcal nuclease" . . . . . 88.46 143 97.10 99.28 1.19e-91 . . . . 1582 1 5 no BMRB 1874 . "micrococcal nuclease" . . . . . 88.46 143 97.10 99.28 1.19e-91 . . . . 1582 1 6 no BMRB 1875 . "micrococcal nuclease" . . . . . 88.46 143 97.10 99.28 1.19e-91 . . . . 1582 1 7 no BMRB 1876 . "micrococcal nuclease" . . . . . 88.46 143 97.10 99.28 1.19e-91 . . . . 1582 1 8 no BMRB 1877 . "micrococcal nuclease" . . . . . 88.46 143 97.10 99.28 1.19e-91 . . . . 1582 1 9 no BMRB 1878 . "micrococcal nuclease" . . . . . 88.46 143 97.10 99.28 1.19e-91 . . . . 1582 1 10 no BMRB 188 . "micrococcal nuclease" . . . . . 92.31 156 99.31 100.00 1.74e-99 . . . . 1582 1 11 no BMRB 189 . "micrococcal nuclease" . . . . . 92.31 156 99.31 100.00 1.74e-99 . . . . 1582 1 12 no BMRB 2784 . "micrococcal nuclease" . . . . . 92.31 156 99.31 100.00 1.74e-99 . . . . 1582 1 13 no BMRB 2785 . "micrococcal nuclease" . . . . . 92.31 156 99.31 100.00 1.74e-99 . . . . 1582 1 14 no PDB 1ENA . "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" . . . . . 86.54 135 97.78 100.00 6.46e-91 . . . . 1582 1 15 no PDB 1EY0 . "Structure Of Wild-Type S. Nuclease At 1.6 A Resolution" . . . . . 92.31 149 97.22 100.00 1.94e-97 . . . . 1582 1 16 no PDB 1EYD . "Structure Of Wild-Type S. Nuclease At 1.7 A Resolution" . . . . . 92.31 149 97.22 100.00 1.94e-97 . . . . 1582 1 17 no PDB 1KAA . "Stress And Strain In Staphylococcal Nuclease" . . . . . 87.18 136 97.79 99.26 2.45e-91 . . . . 1582 1 18 no PDB 1KAB . "Stress And Strain In Staphylococcal Nuclease" . . . . . 87.18 136 97.79 99.26 3.96e-91 . . . . 1582 1 19 no PDB 1KDA . "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" . . . . . 92.31 149 97.92 99.31 4.49e-98 . . . . 1582 1 20 no PDB 1KDB . "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" . . . . . 92.31 149 97.92 100.00 2.55e-98 . . . . 1582 1 21 no PDB 1KDC . "Stabilization Of A Strained Protein Loop Conformation Through Protein Engineering" . . . . . 92.31 149 97.92 99.31 3.24e-98 . . . . 1582 1 22 no PDB 1NSN . "The Crystal Structure Of Antibody N10-Staphylococcal Nuclease Complex At 2.9 Angstroms Resolution" . . . . . 92.31 149 98.61 100.00 6.57e-99 . . . . 1582 1 23 no PDB 1RKN . "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With G88w Mutation" . . . . . 67.31 110 97.14 99.05 5.24e-66 . . . . 1582 1 24 no PDB 1SNC . "The Crystal Structure Of The Ternary Complex Of Staphylococcal Nuclease, Ca2+, And The Inhibitor PdTp, Refined At 1.65 Angstrom" . . . . . 92.31 149 97.22 100.00 1.94e-97 . . . . 1582 1 25 no PDB 1SNM . "Active Site Mutant Glu-43 (right Arrow) Asp In Staphylococcal Nuclease Displays Nonlocal Structural Changes" . . . . . 92.31 149 97.92 100.00 4.07e-98 . . . . 1582 1 26 no PDB 1STG . "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" . . . . . 92.31 149 97.22 100.00 1.94e-97 . . . . 1582 1 27 no PDB 1STH . "Two Distinctly Different Metal Binding Modes Are Seen In X- Ray Crystal Structures Of Staphylococcal Nuclease- Cobalt(Ii)-Nucle" . . . . . 92.31 149 97.22 100.00 1.94e-97 . . . . 1582 1 28 no PDB 1STN . "The Crystal Structure Of Staphylococcal Nuclease Refined At 1.7 Angstroms Resolution" . . . . . 92.31 149 97.22 100.00 1.94e-97 . . . . 1582 1 29 no PDB 2ENB . "Crystal Structures Of The Binary Ca2+ And Pdtp Complexes And The Ternary Complex Of The Asp 21->glu Mutant Of Staphylococcal Nu" . . . . . 86.54 135 97.78 100.00 6.46e-91 . . . . 1582 1 30 no PDB 2F3V . "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease With V66w Mutation" . . . . . 67.31 110 97.14 99.05 4.75e-66 . . . . 1582 1 31 no PDB 2F3W . "Solution Structure Of 1-110 Fragment Of Staphylococcal Nuclease In 2m Tmao" . . . . . 67.31 110 98.10 100.00 2.38e-67 . . . . 1582 1 32 no PDB 2KHS . "Solution Structure Of Snase121:snase(111-143) Complex" . . . . . 74.36 121 98.28 100.00 1.28e-76 . . . . 1582 1 33 no PDB 2KQ3 . "Solution Structure Of Snase140" . . . . . 86.54 140 97.78 99.26 4.05e-90 . . . . 1582 1 34 no PDB 2SNS . "Staphylococcal Nuclease. Proposed Mechanism Of Action Based On Structure Of Enzyme-Thymidine 3(Prime),5(Prime)-Biphosphate-Calc" . . . . . 92.31 149 99.31 100.00 1.11e-99 . . . . 1582 1 35 no PDB 4G57 . "Staphylococcal Nuclease Double Mutant I72l, I92l" . . . . . 86.54 135 97.04 100.00 8.78e-91 . . . . 1582 1 36 no PDB 4K14 . "Crystal Structure Of Staphylococcal Nuclease Mutant V66i/v99l" . . . . . 87.18 136 97.06 100.00 2.03e-91 . . . . 1582 1 37 no PDB 4K8I . "Crystal Structure Of Staphylococcal Nuclease Mutant I92v/v99l" . . . . . 86.54 135 97.04 100.00 7.62e-91 . . . . 1582 1 38 no PDB 4K8J . "Crystal Structure Of Staphylococcal Nuclease Mutant V23l/v66i" . . . . . 86.54 135 97.04 100.00 6.68e-91 . . . . 1582 1 39 no PDB 4WOR . "Staphylococcal Nuclease In Complex With Ca2+ And Thymidine-3'-5'- Diphosphate (pdtp) At Room Temperature" . . . . . 92.31 149 97.22 100.00 1.94e-97 . . . . 1582 1 40 no DBJ BAT21500 . "thermostable nuclease, partial [Staphylococcus aureus]" . . . . . 50.00 78 97.44 100.00 1.00e-46 . . . . 1582 1 41 no EMBL CAA24594 . "nuclease [Staphylococcus aureus]" . . . . . 92.31 231 97.22 100.00 6.83e-98 . . . . 1582 1 42 no GB AAC14660 . "deltaSP-Nuc [Cloning vector pFUN]" . . . . . 92.31 155 97.22 100.00 3.05e-97 . . . . 1582 1 43 no GB ABF58092 . "thermostable nuclease [Staphylococcus aureus]" . . . . . 85.90 218 97.76 99.25 3.16e-89 . . . . 1582 1 44 no GB ABF58093 . "thermostable nuclease [Staphylococcus aureus]" . . . . . 85.90 218 97.76 99.25 4.19e-89 . . . . 1582 1 45 no GB ABF58094 . "thermostable nuclease [Staphylococcus aureus]" . . . . . 85.90 218 97.01 99.25 2.34e-88 . . . . 1582 1 46 no GB ABF58095 . "thermostable nuclease [Staphylococcus aureus]" . . . . . 85.90 218 97.01 98.51 1.39e-88 . . . . 1582 1 47 no PRF 1109959A . nuclease,staphylococcal . . . . . 92.31 242 97.22 100.00 8.00e-98 . . . . 1582 1 48 no PRF 710414A . nuclease . . . . . 92.31 149 97.22 100.00 1.94e-97 . . . . 1582 1 49 no REF WP_049881958 . "thermonuclease, partial [Staphylococcus aureus]" . . . . . 67.31 189 97.14 99.05 2.80e-67 . . . . 1582 1 50 no REF WP_052471469 . "thermonuclease [Lactobacillus kunkeei]" . . . . . 92.31 192 97.22 100.00 2.13e-97 . . . . 1582 1 51 no SP P00644 . "RecName: Full=Thermonuclease; Short=TNase; AltName: Full=Micrococcal nuclease; AltName: Full=Staphylococcal nuclease; Contains:" . . . . . 92.31 231 97.22 100.00 6.83e-98 . . . . 1582 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID D43 variant 1582 1 'micrococcal nuclease' common 1582 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 . X . 1582 1 2 . X . 1582 1 3 . X . 1582 1 4 . X . 1582 1 5 . X . 1582 1 6 . X . 1582 1 7 . X . 1582 1 8 . X . 1582 1 9 . X . 1582 1 10 . X . 1582 1 11 . X . 1582 1 12 . X . 1582 1 13 . LYS . 1582 1 14 . LEU . 1582 1 15 . HIS . 1582 1 16 . LYS . 1582 1 17 . GLU . 1582 1 18 . PRO . 1582 1 19 . ALA . 1582 1 20 . THR . 1582 1 21 . LEU . 1582 1 22 . ILE . 1582 1 23 . LYS . 1582 1 24 . ALA . 1582 1 25 . ILE . 1582 1 26 . ASP . 1582 1 27 . GLY . 1582 1 28 . ASP . 1582 1 29 . THR . 1582 1 30 . VAL . 1582 1 31 . LYS . 1582 1 32 . LEU . 1582 1 33 . MET . 1582 1 34 . TYR . 1582 1 35 . LYS . 1582 1 36 . GLY . 1582 1 37 . GLN . 1582 1 38 . PRO . 1582 1 39 . MET . 1582 1 40 . THR . 1582 1 41 . PHE . 1582 1 42 . ARG . 1582 1 43 . LEU . 1582 1 44 . LEU . 1582 1 45 . LEU . 1582 1 46 . VAL . 1582 1 47 . ASP . 1582 1 48 . THR . 1582 1 49 . PRO . 1582 1 50 . ASP . 1582 1 51 . THR . 1582 1 52 . LYS . 1582 1 53 . HIS . 1582 1 54 . PRO . 1582 1 55 . LYS . 1582 1 56 . LYS . 1582 1 57 . GLY . 1582 1 58 . VAL . 1582 1 59 . GLU . 1582 1 60 . LYS . 1582 1 61 . TYR . 1582 1 62 . GLY . 1582 1 63 . PRO . 1582 1 64 . GLU . 1582 1 65 . ALA . 1582 1 66 . SER . 1582 1 67 . ALA . 1582 1 68 . PHE . 1582 1 69 . THR . 1582 1 70 . LYS . 1582 1 71 . LYS . 1582 1 72 . MET . 1582 1 73 . VAL . 1582 1 74 . GLU . 1582 1 75 . ASN . 1582 1 76 . ALA . 1582 1 77 . LYS . 1582 1 78 . LYS . 1582 1 79 . ILE . 1582 1 80 . GLU . 1582 1 81 . VAL . 1582 1 82 . GLU . 1582 1 83 . PHE . 1582 1 84 . ASN . 1582 1 85 . LYS . 1582 1 86 . GLY . 1582 1 87 . GLN . 1582 1 88 . ARG . 1582 1 89 . THR . 1582 1 90 . ASP . 1582 1 91 . LYS . 1582 1 92 . TYR . 1582 1 93 . GLY . 1582 1 94 . ARG . 1582 1 95 . GLY . 1582 1 96 . LEU . 1582 1 97 . ALA . 1582 1 98 . TYR . 1582 1 99 . ILE . 1582 1 100 . TYR . 1582 1 101 . ALA . 1582 1 102 . ASP . 1582 1 103 . GLY . 1582 1 104 . LYS . 1582 1 105 . MET . 1582 1 106 . VAL . 1582 1 107 . ASN . 1582 1 108 . GLU . 1582 1 109 . ALA . 1582 1 110 . LEU . 1582 1 111 . VAL . 1582 1 112 . ARG . 1582 1 113 . GLN . 1582 1 114 . GLY . 1582 1 115 . LEU . 1582 1 116 . ALA . 1582 1 117 . LYS . 1582 1 118 . VAL . 1582 1 119 . ALA . 1582 1 120 . TYR . 1582 1 121 . VAL . 1582 1 122 . TYR . 1582 1 123 . LYS . 1582 1 124 . PRO . 1582 1 125 . ASN . 1582 1 126 . ASN . 1582 1 127 . THR . 1582 1 128 . HIS . 1582 1 129 . GLU . 1582 1 130 . GLN . 1582 1 131 . HIS . 1582 1 132 . LEU . 1582 1 133 . ARG . 1582 1 134 . LYS . 1582 1 135 . SER . 1582 1 136 . GLU . 1582 1 137 . ALA . 1582 1 138 . GLN . 1582 1 139 . ALA . 1582 1 140 . LYS . 1582 1 141 . LYS . 1582 1 142 . GLU . 1582 1 143 . LYS . 1582 1 144 . LEU . 1582 1 145 . ASN . 1582 1 146 . ILE . 1582 1 147 . TRP . 1582 1 148 . SER . 1582 1 149 . GLU . 1582 1 150 . ASN . 1582 1 151 . ASP . 1582 1 152 . ALA . 1582 1 153 . ASP . 1582 1 154 . SER . 1582 1 155 . GLY . 1582 1 156 . GLN . 1582 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 . X 1 1 1582 1 . X 2 2 1582 1 . X 3 3 1582 1 . X 4 4 1582 1 . X 5 5 1582 1 . X 6 6 1582 1 . X 7 7 1582 1 . X 8 8 1582 1 . X 9 9 1582 1 . X 10 10 1582 1 . X 11 11 1582 1 . X 12 12 1582 1 . LYS 13 13 1582 1 . LEU 14 14 1582 1 . HIS 15 15 1582 1 . LYS 16 16 1582 1 . GLU 17 17 1582 1 . PRO 18 18 1582 1 . ALA 19 19 1582 1 . THR 20 20 1582 1 . LEU 21 21 1582 1 . ILE 22 22 1582 1 . LYS 23 23 1582 1 . ALA 24 24 1582 1 . ILE 25 25 1582 1 . ASP 26 26 1582 1 . GLY 27 27 1582 1 . ASP 28 28 1582 1 . THR 29 29 1582 1 . VAL 30 30 1582 1 . LYS 31 31 1582 1 . LEU 32 32 1582 1 . MET 33 33 1582 1 . TYR 34 34 1582 1 . LYS 35 35 1582 1 . GLY 36 36 1582 1 . GLN 37 37 1582 1 . PRO 38 38 1582 1 . MET 39 39 1582 1 . THR 40 40 1582 1 . PHE 41 41 1582 1 . ARG 42 42 1582 1 . LEU 43 43 1582 1 . LEU 44 44 1582 1 . LEU 45 45 1582 1 . VAL 46 46 1582 1 . ASP 47 47 1582 1 . THR 48 48 1582 1 . PRO 49 49 1582 1 . ASP 50 50 1582 1 . THR 51 51 1582 1 . LYS 52 52 1582 1 . HIS 53 53 1582 1 . PRO 54 54 1582 1 . LYS 55 55 1582 1 . LYS 56 56 1582 1 . GLY 57 57 1582 1 . VAL 58 58 1582 1 . GLU 59 59 1582 1 . LYS 60 60 1582 1 . TYR 61 61 1582 1 . GLY 62 62 1582 1 . PRO 63 63 1582 1 . GLU 64 64 1582 1 . ALA 65 65 1582 1 . SER 66 66 1582 1 . ALA 67 67 1582 1 . PHE 68 68 1582 1 . THR 69 69 1582 1 . LYS 70 70 1582 1 . LYS 71 71 1582 1 . MET 72 72 1582 1 . VAL 73 73 1582 1 . GLU 74 74 1582 1 . ASN 75 75 1582 1 . ALA 76 76 1582 1 . LYS 77 77 1582 1 . LYS 78 78 1582 1 . ILE 79 79 1582 1 . GLU 80 80 1582 1 . VAL 81 81 1582 1 . GLU 82 82 1582 1 . PHE 83 83 1582 1 . ASN 84 84 1582 1 . LYS 85 85 1582 1 . GLY 86 86 1582 1 . GLN 87 87 1582 1 . ARG 88 88 1582 1 . THR 89 89 1582 1 . ASP 90 90 1582 1 . LYS 91 91 1582 1 . TYR 92 92 1582 1 . GLY 93 93 1582 1 . ARG 94 94 1582 1 . GLY 95 95 1582 1 . LEU 96 96 1582 1 . ALA 97 97 1582 1 . TYR 98 98 1582 1 . ILE 99 99 1582 1 . TYR 100 100 1582 1 . ALA 101 101 1582 1 . ASP 102 102 1582 1 . GLY 103 103 1582 1 . LYS 104 104 1582 1 . MET 105 105 1582 1 . VAL 106 106 1582 1 . ASN 107 107 1582 1 . GLU 108 108 1582 1 . ALA 109 109 1582 1 . LEU 110 110 1582 1 . VAL 111 111 1582 1 . ARG 112 112 1582 1 . GLN 113 113 1582 1 . GLY 114 114 1582 1 . LEU 115 115 1582 1 . ALA 116 116 1582 1 . LYS 117 117 1582 1 . VAL 118 118 1582 1 . ALA 119 119 1582 1 . TYR 120 120 1582 1 . VAL 121 121 1582 1 . TYR 122 122 1582 1 . LYS 123 123 1582 1 . PRO 124 124 1582 1 . ASN 125 125 1582 1 . ASN 126 126 1582 1 . THR 127 127 1582 1 . HIS 128 128 1582 1 . GLU 129 129 1582 1 . GLN 130 130 1582 1 . HIS 131 131 1582 1 . LEU 132 132 1582 1 . ARG 133 133 1582 1 . LYS 134 134 1582 1 . SER 135 135 1582 1 . GLU 136 136 1582 1 . ALA 137 137 1582 1 . GLN 138 138 1582 1 . ALA 139 139 1582 1 . LYS 140 140 1582 1 . LYS 141 141 1582 1 . GLU 142 142 1582 1 . LYS 143 143 1582 1 . LEU 144 144 1582 1 . ASN 145 145 1582 1 . ILE 146 146 1582 1 . TRP 147 147 1582 1 . SER 148 148 1582 1 . GLU 149 149 1582 1 . ASN 150 150 1582 1 . ASP 151 151 1582 1 . ALA 152 152 1582 1 . ASP 153 153 1582 1 . SER 154 154 1582 1 . GLY 155 155 1582 1 . GLN 156 156 1582 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 1582 _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 $micrococcal_nuclease . 1280 organism . 'Staphylococcus aureus' . . . bacteria . Staphylococcus aureus generic . . . . . . . . . . . . . . . . . . . . 1582 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 1582 _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 $micrococcal_nuclease . 'not available' 'Escherichia coli' . . . Escherichia coli N4830 . . . . . . . . . . . . . . . . . . . . . . 1582 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1582 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1582 _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 6.4 . na 1582 1 temperature 310 . K 1582 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1582 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 1582 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 1582 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 1582 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1582 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1582 _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 . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1582 1 N . 'liquid NH3' . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1582 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_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1582 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_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 . 1582 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 13 13 LYS H H 1 8.09 0.02 . 1 . . . . . . . . 1582 1 2 . 1 1 13 13 LYS N N 15 121.9 0.02 . 1 . . . . . . . . 1582 1 3 . 1 1 14 14 LEU H H 1 8.25 0.02 . 1 . . . . . . . . 1582 1 4 . 1 1 14 14 LEU N N 15 122.1 0.02 . 1 . . . . . . . . 1582 1 5 . 1 1 15 15 HIS H H 1 8.8 0.02 . 1 . . . . . . . . 1582 1 6 . 1 1 15 15 HIS N N 15 119.3 0.02 . 1 . . . . . . . . 1582 1 7 . 1 1 16 16 LYS H H 1 8.38 0.02 . 1 . . . . . . . . 1582 1 8 . 1 1 16 16 LYS N N 15 123.8 0.02 . 1 . . . . . . . . 1582 1 9 . 1 1 17 17 GLU H H 1 9.35 0.02 . 1 . . . . . . . . 1582 1 10 . 1 1 17 17 GLU N N 15 123.1 0.02 . 1 . . . . . . . . 1582 1 11 . 1 1 19 19 ALA H H 1 8.06 0.02 . 1 . . . . . . . . 1582 1 12 . 1 1 19 19 ALA N N 15 119.8 0.02 . 1 . . . . . . . . 1582 1 13 . 1 1 20 20 THR H H 1 8.07 0.02 . 1 . . . . . . . . 1582 1 14 . 1 1 20 20 THR N N 15 109 0.02 . 1 . . . . . . . . 1582 1 15 . 1 1 21 21 LEU H H 1 9.11 0.02 . 1 . . . . . . . . 1582 1 16 . 1 1 21 21 LEU N N 15 125.2 0.02 . 1 . . . . . . . . 1582 1 17 . 1 1 22 22 ILE H H 1 8.39 0.02 . 1 . . . . . . . . 1582 1 18 . 1 1 22 22 ILE N N 15 125 0.02 . 1 . . . . . . . . 1582 1 19 . 1 1 23 23 LYS H H 1 8.01 0.02 . 1 . . . . . . . . 1582 1 20 . 1 1 23 23 LYS N N 15 114.1 0.02 . 1 . . . . . . . . 1582 1 21 . 1 1 24 24 ALA H H 1 9.41 0.02 . 1 . . . . . . . . 1582 1 22 . 1 1 24 24 ALA N N 15 129.1 0.02 . 1 . . . . . . . . 1582 1 23 . 1 1 25 25 ILE H H 1 8.03 0.02 . 1 . . . . . . . . 1582 1 24 . 1 1 25 25 ILE N N 15 123.5 0.02 . 1 . . . . . . . . 1582 1 25 . 1 1 26 26 ASP H H 1 8.34 0.02 . 1 . . . . . . . . 1582 1 26 . 1 1 26 26 ASP N N 15 119.5 0.02 . 1 . . . . . . . . 1582 1 27 . 1 1 27 27 GLY H H 1 8.43 0.02 . 1 . . . . . . . . 1582 1 28 . 1 1 27 27 GLY N N 15 103.3 0.02 . 1 . . . . . . . . 1582 1 29 . 1 1 28 28 ASP H H 1 7.61 0.02 . 1 . . . . . . . . 1582 1 30 . 1 1 28 28 ASP N N 15 111.6 0.02 . 1 . . . . . . . . 1582 1 31 . 1 1 29 29 THR H H 1 7.63 0.02 . 1 . . . . . . . . 1582 1 32 . 1 1 29 29 THR N N 15 114.1 0.02 . 1 . . . . . . . . 1582 1 33 . 1 1 30 30 VAL H H 1 8.98 0.02 . 1 . . . . . . . . 1582 1 34 . 1 1 30 30 VAL N N 15 118.9 0.02 . 1 . . . . . . . . 1582 1 35 . 1 1 31 31 LYS H H 1 9.43 0.02 . 1 . . . . . . . . 1582 1 36 . 1 1 31 31 LYS N N 15 127.1 0.02 . 1 . . . . . . . . 1582 1 37 . 1 1 32 32 LEU H H 1 9.32 0.02 . 1 . . . . . . . . 1582 1 38 . 1 1 32 32 LEU N N 15 126.9 0.02 . 1 . . . . . . . . 1582 1 39 . 1 1 33 33 MET H H 1 9.51 0.02 . 1 . . . . . . . . 1582 1 40 . 1 1 33 33 MET N N 15 121.9 0.02 . 1 . . . . . . . . 1582 1 41 . 1 1 34 34 TYR H H 1 9.01 0.02 . 1 . . . . . . . . 1582 1 42 . 1 1 34 34 TYR N N 15 129.5 0.02 . 1 . . . . . . . . 1582 1 43 . 1 1 35 35 LYS H H 1 9.26 0.02 . 1 . . . . . . . . 1582 1 44 . 1 1 35 35 LYS N N 15 127.5 0.02 . 1 . . . . . . . . 1582 1 45 . 1 1 36 36 GLY H H 1 8.4 0.02 . 1 . . . . . . . . 1582 1 46 . 1 1 36 36 GLY N N 15 102.3 0.02 . 1 . . . . . . . . 1582 1 47 . 1 1 37 37 GLN H H 1 7.8 0.02 . 1 . . . . . . . . 1582 1 48 . 1 1 37 37 GLN N N 15 119.2 0.02 . 1 . . . . . . . . 1582 1 49 . 1 1 39 39 MET H H 1 9.52 0.02 . 1 . . . . . . . . 1582 1 50 . 1 1 39 39 MET N N 15 125.4 0.02 . 1 . . . . . . . . 1582 1 51 . 1 1 40 40 THR H H 1 8.88 0.02 . 1 . . . . . . . . 1582 1 52 . 1 1 40 40 THR N N 15 123.4 0.02 . 1 . . . . . . . . 1582 1 53 . 1 1 41 41 PHE H H 1 9.61 0.02 . 1 . . . . . . . . 1582 1 54 . 1 1 41 41 PHE N N 15 126.2 0.02 . 1 . . . . . . . . 1582 1 55 . 1 1 42 42 ARG H H 1 9.73 0.02 . 1 . . . . . . . . 1582 1 56 . 1 1 42 42 ARG N N 15 124.6 0.02 . 1 . . . . . . . . 1582 1 57 . 1 1 43 43 LEU H H 1 8.51 0.02 . 1 . . . . . . . . 1582 1 58 . 1 1 43 43 LEU N N 15 124.8 0.02 . 1 . . . . . . . . 1582 1 59 . 1 1 44 44 LEU H H 1 7.41 0.02 . 1 . . . . . . . . 1582 1 60 . 1 1 44 44 LEU N N 15 121.7 0.02 . 1 . . . . . . . . 1582 1 61 . 1 1 45 45 LEU H H 1 9.38 0.02 . 1 . . . . . . . . 1582 1 62 . 1 1 45 45 LEU N N 15 111 0.02 . 1 . . . . . . . . 1582 1 63 . 1 1 46 46 VAL H H 1 6.93 0.02 . 1 . . . . . . . . 1582 1 64 . 1 1 46 46 VAL N N 15 103.6 0.02 . 1 . . . . . . . . 1582 1 65 . 1 1 47 47 ASP H H 1 8.71 0.02 . 1 . . . . . . . . 1582 1 66 . 1 1 47 47 ASP N N 15 119.1 0.02 . 1 . . . . . . . . 1582 1 67 . 1 1 48 48 THR H H 1 8.83 0.02 . 1 . . . . . . . . 1582 1 68 . 1 1 48 48 THR N N 15 118.8 0.02 . 1 . . . . . . . . 1582 1 69 . 1 1 55 55 LYS H H 1 9.39 0.02 . 1 . . . . . . . . 1582 1 70 . 1 1 55 55 LYS N N 15 117.6 0.02 . 1 . . . . . . . . 1582 1 71 . 1 1 58 58 VAL H H 1 8.09 0.02 . 1 . . . . . . . . 1582 1 72 . 1 1 58 58 VAL N N 15 122.2 0.02 . 1 . . . . . . . . 1582 1 73 . 1 1 59 59 GLU H H 1 8.33 0.02 . 1 . . . . . . . . 1582 1 74 . 1 1 59 59 GLU N N 15 126.3 0.02 . 1 . . . . . . . . 1582 1 75 . 1 1 62 62 GLY H H 1 8.74 0.02 . 1 . . . . . . . . 1582 1 76 . 1 1 62 62 GLY N N 15 108.7 0.02 . 1 . . . . . . . . 1582 1 77 . 1 1 65 65 ALA H H 1 8.9 0.02 . 1 . . . . . . . . 1582 1 78 . 1 1 65 65 ALA N N 15 124.5 0.02 . 1 . . . . . . . . 1582 1 79 . 1 1 66 66 SER H H 1 8.28 0.02 . 1 . . . . . . . . 1582 1 80 . 1 1 66 66 SER N N 15 111.9 0.02 . 1 . . . . . . . . 1582 1 81 . 1 1 67 67 ALA H H 1 8.35 0.02 . 1 . . . . . . . . 1582 1 82 . 1 1 67 67 ALA N N 15 122.8 0.02 . 1 . . . . . . . . 1582 1 83 . 1 1 68 68 PHE H H 1 8.17 0.02 . 1 . . . . . . . . 1582 1 84 . 1 1 68 68 PHE N N 15 121.5 0.02 . 1 . . . . . . . . 1582 1 85 . 1 1 69 69 THR H H 1 8.53 0.02 . 1 . . . . . . . . 1582 1 86 . 1 1 69 69 THR N N 15 120.2 0.02 . 1 . . . . . . . . 1582 1 87 . 1 1 70 70 LYS H H 1 7.92 0.02 . 1 . . . . . . . . 1582 1 88 . 1 1 70 70 LYS N N 15 120.1 0.02 . 1 . . . . . . . . 1582 1 89 . 1 1 71 71 LYS H H 1 7.91 0.02 . 1 . . . . . . . . 1582 1 90 . 1 1 71 71 LYS N N 15 117 0.02 . 1 . . . . . . . . 1582 1 91 . 1 1 72 72 MET H H 1 7.65 0.02 . 1 . . . . . . . . 1582 1 92 . 1 1 72 72 MET N N 15 116.2 0.02 . 1 . . . . . . . . 1582 1 93 . 1 1 73 73 VAL H H 1 8.25 0.02 . 1 . . . . . . . . 1582 1 94 . 1 1 73 73 VAL N N 15 107.7 0.02 . 1 . . . . . . . . 1582 1 95 . 1 1 74 74 GLU H H 1 8.71 0.02 . 1 . . . . . . . . 1582 1 96 . 1 1 74 74 GLU N N 15 120.9 0.02 . 1 . . . . . . . . 1582 1 97 . 1 1 75 75 ASN H H 1 7.35 0.02 . 1 . . . . . . . . 1582 1 98 . 1 1 75 75 ASN N N 15 113.3 0.02 . 1 . . . . . . . . 1582 1 99 . 1 1 76 76 ALA H H 1 6.67 0.02 . 1 . . . . . . . . 1582 1 100 . 1 1 76 76 ALA N N 15 121.1 0.02 . 1 . . . . . . . . 1582 1 101 . 1 1 77 77 LYS H H 1 10.09 0.02 . 1 . . . . . . . . 1582 1 102 . 1 1 77 77 LYS N N 15 125.5 0.02 . 1 . . . . . . . . 1582 1 103 . 1 1 78 78 LYS H H 1 8.85 0.02 . 1 . . . . . . . . 1582 1 104 . 1 1 78 78 LYS N N 15 121.1 0.02 . 1 . . . . . . . . 1582 1 105 . 1 1 79 79 ILE H H 1 8.92 0.02 . 1 . . . . . . . . 1582 1 106 . 1 1 79 79 ILE N N 15 128.8 0.02 . 1 . . . . . . . . 1582 1 107 . 1 1 80 80 GLU H H 1 8.78 0.02 . 1 . . . . . . . . 1582 1 108 . 1 1 80 80 GLU N N 15 123.2 0.02 . 1 . . . . . . . . 1582 1 109 . 1 1 81 81 VAL H H 1 9.49 0.02 . 1 . . . . . . . . 1582 1 110 . 1 1 81 81 VAL N N 15 117.1 0.02 . 1 . . . . . . . . 1582 1 111 . 1 1 82 82 GLU H H 1 8.82 0.02 . 1 . . . . . . . . 1582 1 112 . 1 1 82 82 GLU N N 15 126.8 0.02 . 1 . . . . . . . . 1582 1 113 . 1 1 83 83 PHE H H 1 8.75 0.02 . 1 . . . . . . . . 1582 1 114 . 1 1 83 83 PHE N N 15 126.4 0.02 . 1 . . . . . . . . 1582 1 115 . 1 1 84 84 ASN H H 1 9.23 0.02 . 1 . . . . . . . . 1582 1 116 . 1 1 84 84 ASN N N 15 122.9 0.02 . 1 . . . . . . . . 1582 1 117 . 1 1 85 85 LYS H H 1 10.28 0.02 . 1 . . . . . . . . 1582 1 118 . 1 1 85 85 LYS N N 15 119.1 0.02 . 1 . . . . . . . . 1582 1 119 . 1 1 86 86 GLY H H 1 8.64 0.02 . 1 . . . . . . . . 1582 1 120 . 1 1 86 86 GLY N N 15 110.8 0.02 . 1 . . . . . . . . 1582 1 121 . 1 1 87 87 GLN H H 1 8.75 0.02 . 1 . . . . . . . . 1582 1 122 . 1 1 87 87 GLN N N 15 124.5 0.02 . 1 . . . . . . . . 1582 1 123 . 1 1 88 88 ARG H H 1 8.58 0.02 . 1 . . . . . . . . 1582 1 124 . 1 1 88 88 ARG N N 15 120.1 0.02 . 1 . . . . . . . . 1582 1 125 . 1 1 89 89 THR H H 1 7.3 0.02 . 1 . . . . . . . . 1582 1 126 . 1 1 89 89 THR N N 15 108 0.02 . 1 . . . . . . . . 1582 1 127 . 1 1 90 90 ASP H H 1 8.68 0.02 . 1 . . . . . . . . 1582 1 128 . 1 1 90 90 ASP N N 15 121.4 0.02 . 1 . . . . . . . . 1582 1 129 . 1 1 91 91 LYS H H 1 7.96 0.02 . 1 . . . . . . . . 1582 1 130 . 1 1 91 91 LYS N N 15 116.1 0.02 . 1 . . . . . . . . 1582 1 131 . 1 1 92 92 TYR H H 1 8.14 0.02 . 1 . . . . . . . . 1582 1 132 . 1 1 92 92 TYR N N 15 120.6 0.02 . 1 . . . . . . . . 1582 1 133 . 1 1 93 93 GLY H H 1 8.21 0.02 . 1 . . . . . . . . 1582 1 134 . 1 1 93 93 GLY N N 15 109.1 0.02 . 1 . . . . . . . . 1582 1 135 . 1 1 94 94 ARG H H 1 8.69 0.02 . 1 . . . . . . . . 1582 1 136 . 1 1 94 94 ARG N N 15 121.6 0.02 . 1 . . . . . . . . 1582 1 137 . 1 1 95 95 GLY H H 1 8.8 0.02 . 1 . . . . . . . . 1582 1 138 . 1 1 95 95 GLY N N 15 108.2 0.02 . 1 . . . . . . . . 1582 1 139 . 1 1 96 96 LEU H H 1 8.2 0.02 . 1 . . . . . . . . 1582 1 140 . 1 1 96 96 LEU N N 15 125.5 0.02 . 1 . . . . . . . . 1582 1 141 . 1 1 97 97 ALA H H 1 7.32 0.02 . 1 . . . . . . . . 1582 1 142 . 1 1 97 97 ALA N N 15 119.8 0.02 . 1 . . . . . . . . 1582 1 143 . 1 1 98 98 TYR H H 1 9.01 0.02 . 1 . . . . . . . . 1582 1 144 . 1 1 98 98 TYR N N 15 122.3 0.02 . 1 . . . . . . . . 1582 1 145 . 1 1 99 99 ILE H H 1 7.81 0.02 . 1 . . . . . . . . 1582 1 146 . 1 1 99 99 ILE N N 15 122 0.02 . 1 . . . . . . . . 1582 1 147 . 1 1 100 100 TYR H H 1 9.5 0.02 . 1 . . . . . . . . 1582 1 148 . 1 1 100 100 TYR N N 15 126.2 0.02 . 1 . . . . . . . . 1582 1 149 . 1 1 101 101 ALA H H 1 9.2 0.02 . 1 . . . . . . . . 1582 1 150 . 1 1 101 101 ALA N N 15 125.8 0.02 . 1 . . . . . . . . 1582 1 151 . 1 1 102 102 ASP H H 1 9.69 0.02 . 1 . . . . . . . . 1582 1 152 . 1 1 102 102 ASP N N 15 127.5 0.02 . 1 . . . . . . . . 1582 1 153 . 1 1 103 103 GLY H H 1 9.37 0.02 . 1 . . . . . . . . 1582 1 154 . 1 1 103 103 GLY N N 15 103 0.02 . 1 . . . . . . . . 1582 1 155 . 1 1 104 104 LYS H H 1 7.85 0.02 . 1 . . . . . . . . 1582 1 156 . 1 1 104 104 LYS N N 15 121.3 0.02 . 1 . . . . . . . . 1582 1 157 . 1 1 105 105 MET H H 1 9.19 0.02 . 1 . . . . . . . . 1582 1 158 . 1 1 105 105 MET N N 15 126.6 0.02 . 1 . . . . . . . . 1582 1 159 . 1 1 106 106 VAL H H 1 10.16 0.02 . 1 . . . . . . . . 1582 1 160 . 1 1 106 106 VAL N N 15 136 0.02 . 1 . . . . . . . . 1582 1 161 . 1 1 107 107 ASN H H 1 9.65 0.02 . 1 . . . . . . . . 1582 1 162 . 1 1 107 107 ASN N N 15 108.3 0.02 . 1 . . . . . . . . 1582 1 163 . 1 1 108 108 GLU H H 1 6.17 0.02 . 1 . . . . . . . . 1582 1 164 . 1 1 108 108 GLU N N 15 112.3 0.02 . 1 . . . . . . . . 1582 1 165 . 1 1 109 109 ALA H H 1 7.81 0.02 . 1 . . . . . . . . 1582 1 166 . 1 1 109 109 ALA N N 15 122.7 0.02 . 1 . . . . . . . . 1582 1 167 . 1 1 110 110 LEU H H 1 7.93 0.02 . 1 . . . . . . . . 1582 1 168 . 1 1 110 110 LEU N N 15 115.4 0.02 . 1 . . . . . . . . 1582 1 169 . 1 1 111 111 VAL H H 1 6.84 0.02 . 1 . . . . . . . . 1582 1 170 . 1 1 111 111 VAL N N 15 116.8 0.02 . 1 . . . . . . . . 1582 1 171 . 1 1 112 112 ARG H H 1 9.13 0.02 . 1 . . . . . . . . 1582 1 172 . 1 1 112 112 ARG N N 15 122.4 0.02 . 1 . . . . . . . . 1582 1 173 . 1 1 113 113 GLN H H 1 7.08 0.02 . 1 . . . . . . . . 1582 1 174 . 1 1 113 113 GLN N N 15 111.9 0.02 . 1 . . . . . . . . 1582 1 175 . 1 1 114 114 GLY H H 1 8 0.02 . 1 . . . . . . . . 1582 1 176 . 1 1 114 114 GLY N N 15 106.8 0.02 . 1 . . . . . . . . 1582 1 177 . 1 1 115 115 LEU H H 1 7.81 0.02 . 1 . . . . . . . . 1582 1 178 . 1 1 115 115 LEU N N 15 114.9 0.02 . 1 . . . . . . . . 1582 1 179 . 1 1 116 116 ALA H H 1 6.88 0.02 . 1 . . . . . . . . 1582 1 180 . 1 1 116 116 ALA N N 15 112.7 0.02 . 1 . . . . . . . . 1582 1 181 . 1 1 117 117 LYS H H 1 7.54 0.02 . 1 . . . . . . . . 1582 1 182 . 1 1 117 117 LYS N N 15 117.4 0.02 . 1 . . . . . . . . 1582 1 183 . 1 1 118 118 VAL H H 1 9.2 0.02 . 1 . . . . . . . . 1582 1 184 . 1 1 118 118 VAL N N 15 123.6 0.02 . 1 . . . . . . . . 1582 1 185 . 1 1 119 119 ALA H H 1 7.96 0.02 . 1 . . . . . . . . 1582 1 186 . 1 1 119 119 ALA N N 15 131.3 0.02 . 1 . . . . . . . . 1582 1 187 . 1 1 120 120 TYR H H 1 7.81 0.02 . 1 . . . . . . . . 1582 1 188 . 1 1 120 120 TYR N N 15 110 0.02 . 1 . . . . . . . . 1582 1 189 . 1 1 121 121 VAL H H 1 7.8 0.02 . 1 . . . . . . . . 1582 1 190 . 1 1 121 121 VAL N N 15 119.2 0.02 . 1 . . . . . . . . 1582 1 191 . 1 1 122 122 TYR H H 1 9.06 0.02 . 1 . . . . . . . . 1582 1 192 . 1 1 122 122 TYR N N 15 130.6 0.02 . 1 . . . . . . . . 1582 1 193 . 1 1 123 123 LYS H H 1 8.71 0.02 . 1 . . . . . . . . 1582 1 194 . 1 1 123 123 LYS N N 15 125.2 0.02 . 1 . . . . . . . . 1582 1 195 . 1 1 125 125 ASN H H 1 8.67 0.02 . 1 . . . . . . . . 1582 1 196 . 1 1 125 125 ASN N N 15 128.5 0.02 . 1 . . . . . . . . 1582 1 197 . 1 1 126 126 ASN H H 1 8.14 0.02 . 1 . . . . . . . . 1582 1 198 . 1 1 126 126 ASN N N 15 117.9 0.02 . 1 . . . . . . . . 1582 1 199 . 1 1 127 127 THR H H 1 10.66 0.02 . 1 . . . . . . . . 1582 1 200 . 1 1 127 127 THR N N 15 124.2 0.02 . 1 . . . . . . . . 1582 1 201 . 1 1 128 128 HIS H H 1 6.83 0.02 . 1 . . . . . . . . 1582 1 202 . 1 1 128 128 HIS N N 15 113.1 0.02 . 1 . . . . . . . . 1582 1 203 . 1 1 129 129 GLU H H 1 7.55 0.02 . 1 . . . . . . . . 1582 1 204 . 1 1 129 129 GLU N N 15 120.3 0.02 . 1 . . . . . . . . 1582 1 205 . 1 1 130 130 GLN H H 1 8.96 0.02 . 1 . . . . . . . . 1582 1 206 . 1 1 130 130 GLN N N 15 117.4 0.02 . 1 . . . . . . . . 1582 1 207 . 1 1 131 131 HIS H H 1 8.15 0.02 . 1 . . . . . . . . 1582 1 208 . 1 1 131 131 HIS N N 15 119.9 0.02 . 1 . . . . . . . . 1582 1 209 . 1 1 132 132 LEU H H 1 8.1 0.02 . 1 . . . . . . . . 1582 1 210 . 1 1 132 132 LEU N N 15 118.2 0.02 . 1 . . . . . . . . 1582 1 211 . 1 1 133 133 ARG H H 1 8.92 0.02 . 1 . . . . . . . . 1582 1 212 . 1 1 133 133 ARG N N 15 118.4 0.02 . 1 . . . . . . . . 1582 1 213 . 1 1 134 134 LYS H H 1 7.99 0.02 . 1 . . . . . . . . 1582 1 214 . 1 1 134 134 LYS N N 15 122.5 0.02 . 1 . . . . . . . . 1582 1 215 . 1 1 135 135 SER H H 1 7.62 0.02 . 1 . . . . . . . . 1582 1 216 . 1 1 135 135 SER N N 15 118 0.02 . 1 . . . . . . . . 1582 1 217 . 1 1 136 136 GLU H H 1 8.46 0.02 . 1 . . . . . . . . 1582 1 218 . 1 1 136 136 GLU N N 15 125 0.02 . 1 . . . . . . . . 1582 1 219 . 1 1 137 137 ALA H H 1 7.93 0.02 . 1 . . . . . . . . 1582 1 220 . 1 1 137 137 ALA N N 15 119.4 0.02 . 1 . . . . . . . . 1582 1 221 . 1 1 138 138 GLN H H 1 7.45 0.02 . 1 . . . . . . . . 1582 1 222 . 1 1 138 138 GLN N N 15 118.3 0.02 . 1 . . . . . . . . 1582 1 223 . 1 1 139 139 ALA H H 1 7.86 0.02 . 1 . . . . . . . . 1582 1 224 . 1 1 139 139 ALA N N 15 123 0.02 . 1 . . . . . . . . 1582 1 225 . 1 1 140 140 LYS H H 1 8.12 0.02 . 1 . . . . . . . . 1582 1 226 . 1 1 140 140 LYS N N 15 117.1 0.02 . 1 . . . . . . . . 1582 1 227 . 1 1 141 141 LYS H H 1 7.79 0.02 . 1 . . . . . . . . 1582 1 228 . 1 1 141 141 LYS N N 15 122.3 0.02 . 1 . . . . . . . . 1582 1 229 . 1 1 142 142 GLU H H 1 7.61 0.02 . 1 . . . . . . . . 1582 1 230 . 1 1 142 142 GLU N N 15 116.4 0.02 . 1 . . . . . . . . 1582 1 231 . 1 1 143 143 LYS H H 1 7.79 0.02 . 1 . . . . . . . . 1582 1 232 . 1 1 143 143 LYS N N 15 116.6 0.02 . 1 . . . . . . . . 1582 1 233 . 1 1 144 144 LEU H H 1 7.58 0.02 . 1 . . . . . . . . 1582 1 234 . 1 1 144 144 LEU N N 15 117 0.02 . 1 . . . . . . . . 1582 1 235 . 1 1 145 145 ASN H H 1 8.99 0.02 . 1 . . . . . . . . 1582 1 236 . 1 1 145 145 ASN N N 15 118.8 0.02 . 1 . . . . . . . . 1582 1 237 . 1 1 146 146 ILE H H 1 8.3 0.02 . 1 . . . . . . . . 1582 1 238 . 1 1 146 146 ILE N N 15 123.8 0.02 . 1 . . . . . . . . 1582 1 239 . 1 1 147 147 TRP H H 1 7.8 0.02 . 1 . . . . . . . . 1582 1 240 . 1 1 147 147 TRP N N 15 119.7 0.02 . 1 . . . . . . . . 1582 1 241 . 1 1 148 148 SER H H 1 8.05 0.02 . 1 . . . . . . . . 1582 1 242 . 1 1 148 148 SER N N 15 116.1 0.02 . 1 . . . . . . . . 1582 1 243 . 1 1 149 149 GLU H H 1 7.9 0.02 . 1 . . . . . . . . 1582 1 244 . 1 1 149 149 GLU N N 15 121.1 0.02 . 1 . . . . . . . . 1582 1 245 . 1 1 150 150 ASN H H 1 8.31 0.02 . 1 . . . . . . . . 1582 1 246 . 1 1 150 150 ASN N N 15 121.2 0.02 . 1 . . . . . . . . 1582 1 247 . 1 1 151 151 ASP H H 1 8.35 0.02 . 1 . . . . . . . . 1582 1 248 . 1 1 151 151 ASP N N 15 119.3 0.02 . 1 . . . . . . . . 1582 1 249 . 1 1 152 152 ALA H H 1 8.19 0.02 . 1 . . . . . . . . 1582 1 250 . 1 1 152 152 ALA N N 15 124 0.02 . 1 . . . . . . . . 1582 1 251 . 1 1 153 153 ASP H H 1 8.28 0.02 . 1 . . . . . . . . 1582 1 252 . 1 1 153 153 ASP N N 15 118.9 0.02 . 1 . . . . . . . . 1582 1 253 . 1 1 154 154 SER H H 1 8.17 0.02 . 1 . . . . . . . . 1582 1 254 . 1 1 154 154 SER N N 15 116.1 0.02 . 1 . . . . . . . . 1582 1 255 . 1 1 155 155 GLY H H 1 8.42 0.02 . 1 . . . . . . . . 1582 1 256 . 1 1 155 155 GLY N N 15 111 0.02 . 1 . . . . . . . . 1582 1 257 . 1 1 156 156 GLN H H 1 7.79 0.02 . 1 . . . . . . . . 1582 1 258 . 1 1 156 156 GLN N N 15 124.5 0.02 . 1 . . . . . . . . 1582 1 stop_ save_