data_25161 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Carnolysin A1' ; _BMRB_accession_number 25161 _BMRB_flat_file_name bmr25161.str _Entry_type original _Submission_date 2014-08-18 _Accession_date 2014-08-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Lantibiotic peptide' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lohans Christopher T. . 2 Li Jessica L. . 3 Vederas John C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 180 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-25 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25162 CrnA2 stop_ _Original_release_date 2014-09-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and Biosynthesis of Carnolysin, a Homolog of Enterococcal Cytolysin with D-Amino Acids' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25207953 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lohans Christopher T. . 2 Li Jessica L. . 3 Vederas John C. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 136 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13150 _Page_last 13153 _Year 2014 _Details . loop_ _Keyword lantibiotic bacteriocin cytolysin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CrnA1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Carnolysin A1'' $CrnA1' stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CrnA1' _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CrnA1' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; GDINGEFXXXPACVYXVMVV XKAAXAKCAAGAXAVXGAIL XAIRC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASP 3 3 ILE 4 4 ASN 5 5 GLY 6 6 GLU 7 7 PHE 8 8 DBU 9 9 ABA 10 10 DHA 11 11 PRO 12 12 ALA 13 13 CYS 14 14 VAL 15 15 TYR 16 16 DAL 17 17 VAL 18 18 MET 19 19 VAL 20 20 VAL 21 21 DAL 22 22 LYS 23 23 ALA 24 24 ALA 25 25 DHA 26 26 ALA 27 27 LYS 28 28 CYS 29 29 ALA 30 30 ALA 31 31 GLY 32 32 ALA 33 33 DAL 34 34 ALA 35 35 VAL 36 36 DAL 37 37 GLY 38 38 ALA 39 39 ILE 40 40 LEU 41 41 DAL 42 42 ALA 43 43 ILE 44 44 ARG 45 45 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DHA _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '2-AMINO-ACRYLIC ACID' _BMRB_code DHA _PDB_code DHA _Standard_residue_derivative . _Molecular_mass 87.077 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB HB1 ? ? SING CB HB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DBU _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '(2Z)-2-AMINOBUT-2-ENOIC ACID' _BMRB_code DBU _PDB_code DBU _Standard_residue_derivative . _Molecular_mass 101.104 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB HB H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB CG ? ? SING CB HB ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code DAL _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_ABA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOBUTYRIC ACID' _BMRB_code ABA _PDB_code ABA _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CG HG1 ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $CrnA1' firmicutes 2751 Bacteria . Carnobacterium maltaromaticum C2 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CrnA1' 'purified from the natural source' . Carnobacterium maltaromaticum C2 N/A stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CrnA1' 1 mM 'natural abundance' DSS 0.01 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXRS _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 6 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Carnolysin A1'' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.8399 0.02 2 2 2 2 ASP H H 8.6417 0.02 1 3 2 2 ASP HA H 4.7195 0.02 1 4 2 2 ASP HB3 H 2.6552 0.02 2 5 2 2 ASP HB2 H 2.7638 0.02 2 6 3 3 ILE H H 8.3208 0.02 1 7 3 3 ILE HA H 4.1706 0.02 1 8 3 3 ILE HB H 1.8822 0.02 1 9 3 3 ILE HG12 H 1.4451 0.02 2 10 3 3 ILE HD1 H 0.8747 0.02 1 11 3 3 ILE HG2 H 0.8892 0.02 1 12 4 4 ASN H H 8.4916 0.02 1 13 4 4 ASN HA H 4.7036 0.02 1 14 4 4 ASN HB3 H 2.7810 0.02 2 15 4 4 ASN HB2 H 2.8202 0.02 2 16 4 4 ASN HD21 H 7.6264 0.02 2 17 4 4 ASN HD22 H 6.9071 0.02 2 18 5 5 GLY H H 8.2547 0.02 1 19 5 5 GLY HA2 H 3.9113 0.02 2 20 6 6 GLU H H 8.1469 0.02 1 21 6 6 GLU HA H 4.3057 0.02 1 22 6 6 GLU HB3 H 1.8996 0.02 2 23 6 6 GLU HB2 H 1.9570 0.02 2 24 6 6 GLU HG3 H 2.1972 0.02 2 25 6 6 GLU HG2 H 2.2578 0.02 2 26 7 7 PHE H H 8.3718 0.02 1 27 7 7 PHE HB3 H 3.1278 0.02 2 28 7 7 PHE HB2 H 3.2726 0.02 2 29 7 7 PHE HD1 H 7.3105 0.02 3 30 7 7 PHE HE1 H 7.3009 0.02 3 31 7 7 PHE HZ H 7.3343 0.02 1 32 8 8 DBU H H 9.4579 0.02 1 33 8 8 DBU HB H 6.5551 0.02 1 34 8 8 DBU HG21 H 1.6070 0.02 1 35 9 9 ABA H H 7.7272 0.02 1 36 9 9 ABA HB H 3.4760 0.02 1 37 9 9 ABA HG21 H 1.3239 0.02 1 38 10 10 DHA H H 9.6139 0.02 1 39 10 10 DHA HB2 H 5.2115 0.02 2 40 10 10 DHA HB1 H 5.4045 0.02 2 41 11 11 PRO HA H 4.4107 0.02 1 42 11 11 PRO HB3 H 2.1168 0.02 2 43 11 11 PRO HB2 H 2.3601 0.02 2 44 11 11 PRO HG2 H 2.0081 0.02 2 45 11 11 PRO HD3 H 3.7612 0.02 2 46 11 11 PRO HD2 H 3.9607 0.02 2 47 12 12 ALA H H 7.9086 0.02 1 48 12 12 ALA HA H 4.4800 0.02 1 49 12 12 ALA HB H 1.5358 0.02 1 50 13 13 CYS H H 7.7820 0.02 1 51 13 13 CYS HA H 4.9665 0.02 1 52 13 13 CYS HB3 H 2.5190 0.02 2 53 13 13 CYS HB2 H 3.3423 0.02 2 54 14 14 VAL H H 7.5333 0.02 1 55 14 14 VAL HB H 1.9340 0.02 1 56 14 14 VAL HG2 H 0.7640 0.02 2 57 14 14 VAL HG1 H 0.8603 0.02 2 58 15 15 TYR H H 8.2082 0.02 1 59 15 15 TYR HA H 4.4687 0.02 1 60 15 15 TYR HB3 H 2.9418 0.02 2 61 15 15 TYR HB2 H 3.0241 0.02 2 62 15 15 TYR HD1 H 7.0892 0.02 3 63 15 15 TYR HE1 H 6.8202 0.02 3 64 16 16 DAL H H 7.8820 0.02 1 65 16 16 DAL HA H 4.1676 0.02 1 66 16 16 DAL HB1 H 1.1568 0.02 1 67 17 17 VAL H H 7.8316 0.02 1 68 17 17 VAL HA H 4.0672 0.02 1 69 17 17 VAL HB H 2.0596 0.02 1 70 17 17 VAL HG1 H 0.8828 0.02 2 71 18 18 MET H H 8.3419 0.02 1 72 18 18 MET HA H 4.4781 0.02 1 73 18 18 MET HB2 H 2.0090 0.02 2 74 18 18 MET HG3 H 2.4800 0.02 2 75 18 18 MET HG2 H 2.5577 0.02 2 76 19 19 VAL H H 8.1329 0.02 1 77 19 19 VAL HA H 4.1162 0.02 1 78 19 19 VAL HB H 2.0070 0.02 1 79 19 19 VAL HG1 H 0.8808 0.02 2 80 20 20 VAL H H 8.1116 0.02 1 81 20 20 VAL HA H 4.1206 0.02 1 82 20 20 VAL HB H 2.0455 0.02 1 83 20 20 VAL HG1 H 0.9156 0.02 2 84 21 21 DAL H H 8.4374 0.02 1 85 21 21 DAL HA H 4.3403 0.02 1 86 21 21 DAL HB1 H 1.3854 0.02 1 87 22 22 LYS H H 8.3879 0.02 1 88 22 22 LYS HA H 4.2563 0.02 1 89 22 22 LYS HB3 H 1.7614 0.02 2 90 22 22 LYS HB2 H 1.8677 0.02 2 91 22 22 LYS HG2 H 1.4275 0.02 2 92 22 22 LYS HD2 H 1.6739 0.02 2 93 22 22 LYS HE2 H 2.9837 0.02 2 94 23 23 ALA H H 8.3546 0.02 1 95 23 23 ALA HA H 4.3060 0.02 1 96 23 23 ALA HB H 1.4365 0.02 1 97 24 24 ALA H H 8.1620 0.02 1 98 24 24 ALA HA H 4.4601 0.02 1 99 24 24 ALA HB H 2.9446 0.02 2 100 24 24 ALA HB H 3.2118 0.02 2 101 25 25 DHA H H 9.4228 0.02 1 102 25 25 DHA HB2 H 5.4383 0.02 2 103 25 25 DHA HB1 H 5.4824 0.02 2 104 26 26 ALA H H 9.1103 0.02 1 105 26 26 ALA HA H 4.1947 0.02 1 106 26 26 ALA HB H 1.5070 0.02 1 107 27 27 LYS H H 8.2808 0.02 1 108 27 27 LYS HA H 4.2094 0.02 1 109 27 27 LYS HB2 H 1.9789 0.02 2 110 27 27 LYS HG3 H 1.4717 0.02 2 111 27 27 LYS HG2 H 1.5570 0.02 2 112 27 27 LYS HD2 H 1.7058 0.02 2 113 27 27 LYS HE2 H 3.0052 0.02 2 114 28 28 CYS H H 7.7730 0.02 1 115 28 28 CYS HA H 4.4238 0.02 1 116 28 28 CYS HB2 H 2.9913 0.02 2 117 29 29 ALA H H 7.9806 0.02 1 118 29 29 ALA HA H 4.2864 0.02 1 119 29 29 ALA HB H 1.4265 0.02 1 120 30 30 ALA H H 7.9795 0.02 1 121 30 30 ALA HA H 4.2864 0.02 1 122 30 30 ALA HB H 1.4260 0.02 1 123 31 31 GLY H H 8.0875 0.02 1 124 31 31 GLY HA2 H 3.9210 0.02 2 125 32 32 ALA H H 7.9701 0.02 1 126 32 32 ALA HA H 4.2864 0.02 1 127 32 32 ALA HB H 1.3842 0.02 1 128 33 33 DAL H H 8.2136 0.02 1 129 33 33 DAL HA H 4.2630 0.02 1 130 33 33 DAL HB1 H 1.3887 0.02 1 131 34 34 ALA H H 8.0455 0.02 1 132 34 34 ALA HA H 4.3485 0.02 1 133 34 34 ALA HB H 1.3222 0.02 1 134 35 35 VAL H H 8.0809 0.02 1 135 35 35 VAL HA H 4.1138 0.02 1 136 35 35 VAL HB H 2.0677 0.02 1 137 35 35 VAL HG1 H 0.9343 0.02 2 138 36 36 DAL H H 8.5437 0.02 1 139 36 36 DAL HA H 4.3012 0.02 1 140 36 36 DAL HB1 H 1.4019 0.02 1 141 37 37 GLY H H 8.3780 0.02 1 142 37 37 GLY HA2 H 3.9057 0.02 2 143 38 38 ALA H H 8.0009 0.02 1 144 38 38 ALA HA H 4.3584 0.02 1 145 38 38 ALA HB H 1.3788 0.02 1 146 39 39 ILE H H 7.9814 0.02 1 147 39 39 ILE HA H 4.1224 0.02 1 148 39 39 ILE HB H 1.8415 0.02 1 149 39 39 ILE HG12 H 1.4541 0.02 2 150 39 39 ILE HD1 H 0.8605 0.02 1 151 39 39 ILE HG2 H 0.8835 0.02 1 152 40 40 LEU H H 8.3402 0.02 1 153 40 40 LEU HA H 4.4775 0.02 1 154 40 40 LEU HB2 H 1.6469 0.02 2 155 40 40 LEU HG H 2.0568 0.02 1 156 40 40 LEU HD1 H 0.9502 0.02 2 157 41 41 DAL H H 8.9331 0.02 1 158 41 41 DAL HA H 4.5750 0.02 1 159 41 41 DAL HB2 H 2.8840 0.02 2 160 41 41 DAL HB1 H 3.2467 0.02 2 161 42 42 ALA H H 7.9929 0.02 1 162 42 42 ALA HA H 4.2734 0.02 1 163 42 42 ALA HB H 1.4273 0.02 1 164 43 43 ILE H H 7.8538 0.02 1 165 43 43 ILE HA H 4.1812 0.02 1 166 43 43 ILE HB H 1.9051 0.02 1 167 43 43 ILE HG13 H 1.1425 0.02 2 168 43 43 ILE HG12 H 1.4616 0.02 2 169 43 43 ILE HD1 H 0.8834 0.02 1 170 43 43 ILE HG2 H 0.9012 0.02 1 171 44 44 ARG H H 8.3115 0.02 1 172 44 44 ARG HA H 4.2316 0.02 1 173 44 44 ARG HB3 H 1.7976 0.02 2 174 44 44 ARG HB2 H 1.9161 0.02 2 175 44 44 ARG HG2 H 1.6152 0.02 2 176 44 44 ARG HD2 H 3.2126 0.02 2 177 45 45 CYS H H 8.1810 0.02 1 178 45 45 CYS HA H 4.4640 0.02 1 179 45 45 CYS HB3 H 2.9367 0.02 2 180 45 45 CYS HB2 H 3.1059 0.02 2 stop_ save_