data_16028 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of delta-toxin from Staphylococcus aureus in CD3OH ; _BMRB_accession_number 16028 _BMRB_flat_file_name bmr16028.str _Entry_type original _Submission_date 2008-11-11 _Accession_date 2008-11-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loureiro-Ferreira Nuno . . 2 Rodrigues 'J. Rui' . . 3 Brito Rui 'M. M.' . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 164 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-19 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Protein conformational plasticity and aggregation : transthyretin and delta-toxin as two case studies' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loureiro-Ferreira Nuno . . 2 Rodrigues 'J. Rui' . . 3 Birkbeck Thomas H. . 4 Brito Rui 'M. M.' . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details http://hdl.handle.net/10316/14579 save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CD3OH _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label delta-toxin $delta-toxin 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_delta-toxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common delta-toxin _Molecular_mass 3010.574 _Mol_thiol_state 'not present' loop_ _Biological_function 'Cytolytic peptide' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; XAQDIISTIGDLVKWIIDTV NKFTKK ; loop_ _Residue_seq_code _Residue_label 1 FME 2 ALA 3 GLN 4 ASP 5 ILE 6 ILE 7 SER 8 THR 9 ILE 10 GLY 11 ASP 12 LEU 13 VAL 14 LYS 15 TRP 16 ILE 17 ILE 18 ASP 19 THR 20 VAL 21 ASN 22 LYS 23 PHE 24 THR 25 LYS 26 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1DTC "Delta-Toxin And Analogues As Peptide Models For Protein Ion Channels" 96.15 26 100.00 100.00 1.03e-06 PDB 2DTB "Delta-Toxin And Analogues As Peptide Models For Protein Ion Channels" 96.15 26 100.00 100.00 1.03e-06 PDB 2KAM "Nmr Structure Of Delta-Toxin From Staphylococcus Aureus In Cd3oh" 96.15 26 100.00 100.00 1.28e-06 DBJ BAB18545 "delta hemolysin [Staphylococcus aureus]" 96.15 44 100.00 100.00 5.63e-07 DBJ BAB18549 "delta hemolysin [Staphylococcus aureus]" 96.15 44 100.00 100.00 5.63e-07 DBJ BAB43122 "delta-hemolysin [Staphylococcus aureus subsp. aureus N315]" 96.15 44 100.00 100.00 5.63e-07 DBJ BAB58197 "delta-hemolysin [Staphylococcus aureus subsp. aureus Mu50]" 96.15 44 100.00 100.00 5.63e-07 DBJ BAF78903 "delta-hemolysin [Staphylococcus aureus subsp. aureus Mu3]" 96.15 44 100.00 100.00 5.63e-07 EMBL CAA36780 "Hld protein [Staphylococcus aureus]" 96.15 44 100.00 100.00 5.63e-07 EMBL CAG41103 "delta-hemolysin precursor [Staphylococcus aureus subsp. aureus MRSA252]" 96.15 45 100.00 100.00 5.13e-07 EMBL CAQ50460 "conserved domain protein [Staphylococcus aureus subsp. aureus ST398]" 96.15 44 100.00 100.00 5.63e-07 EMBL CBI49891 "delta-hemolysin precursor [Staphylococcus aureus subsp. aureus TW20]" 96.15 44 100.00 100.00 5.63e-07 EMBL CBX35229 "delta lysin family protein [Staphylococcus aureus subsp. aureus ECT-R 2]" 96.15 44 100.00 100.00 5.63e-07 GB AAF43204 "delta-haemolysin precurser [Staphylococcus aureus subsp. aureus RN4220]" 96.15 45 100.00 100.00 5.13e-07 GB AAW36987 "delta-hemolysin [Staphylococcus aureus subsp. aureus COL]" 96.15 44 100.00 100.00 5.63e-07 GB ABB17353 "Hld [Staphylococcus aureus]" 96.15 44 100.00 100.00 5.63e-07 GB ABB17361 "Hld [Staphylococcus aureus]" 96.15 44 100.00 100.00 5.63e-07 GB ABB17367 "Hld [Staphylococcus aureus]" 96.15 44 100.00 100.00 5.63e-07 REF WP_000046022 "delta-hemolysin [Staphylococcus aureus]" 96.15 26 100.00 100.00 1.03e-06 REF WP_001277673 "delta-hemolysin [Staphylococcus aureus]" 84.62 42 100.00 100.00 5.12e-05 REF WP_001549197 "MULTISPECIES: delta-hemolysin [Bacteria]" 96.15 44 100.00 100.00 5.63e-07 REF WP_049313024 "delta-hemolysin [Staphylococcus aureus]" 92.31 48 100.00 100.00 2.32e-06 REF YP_500742 "delta-hemolysin [Staphylococcus aureus subsp. aureus NCTC 8325]" 96.15 44 100.00 100.00 5.63e-07 SP P0A0M1 "RecName: Full=Delta-hemolysin; Short=Delta-lysin; AltName: Full=Delta-toxin" 96.15 26 100.00 100.00 1.03e-06 SP P0A0M2 "RecName: Full=Delta-hemolysin; Short=Delta-lysin; AltName: Full=Delta-toxin" 96.15 26 100.00 100.00 1.03e-06 SP P0C1V1 "RecName: Full=Delta-hemolysin; Short=Delta-lysin; AltName: Full=Delta-toxin" 96.15 26 100.00 100.00 1.03e-06 SP Q2FWM8 "RecName: Full=Delta-hemolysin; Short=Delta-lysin; AltName: Full=Delta-toxin" 96.15 26 100.00 100.00 1.03e-06 SP Q5HEG6 "RecName: Full=Delta-hemolysin; Short=Delta-lysin; AltName: Full=Delta-toxin" 96.15 26 100.00 100.00 1.03e-06 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_FME _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common N-FORMYLMETHIONINE _BMRB_code . _PDB_code FME _Standard_residue_derivative FME _Molecular_mass 177.221 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:57:56 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N N 0 . ? CN CN C N 0 . ? O1 O1 O N 0 . ? CA CA C S 0 . ? CB CB C N 0 . ? CG CG C N 0 . ? SD SD S N 0 . ? CE CE C N 0 . ? C C C N 0 . ? O O O N 0 . ? OXT OXT O N 0 . ? H H H N 0 . ? HCN HCN H N 0 . ? HA HA H N 0 . ? HB2 HB2 H N 0 . ? HB3 HB3 H N 0 . ? HG2 HG2 H N 0 . ? HG3 HG3 H N 0 . ? HE1 HE1 H N 0 . ? HE2 HE2 H N 0 . ? HE3 HE3 H N 0 . ? HXT HXT H N 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 CN ? ? SING N CA ? ? SING N H ? ? DOUB CN O1 ? ? SING CN HCN ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG SD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING SD CE ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? DOUB C O ? ? SING C OXT ? ? 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 $delta-toxin 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 'NCTC 10345' 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 $delta-toxin 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_cd3oh _Saveframe_category sample _Sample_type solution _Details 'delta-toxin powder was dissolved in CD3OH 99 atom % in D' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $delta-toxin 3 mM 'natural abundance' CD3OH 99 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 95.0 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'data analysis' processing stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.16.0 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_InsightII _Saveframe_category software _Name InsightII _Version 95.0 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'FME residue modelling' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $cd3oh save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $cd3oh save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $cd3oh save_ ####################### # Sample conditions # ####################### save_cd3oh_298 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH* 3 . 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 methanol H 1 'methyl protons' ppm 3.315 internal direct . . . 1.0 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_ _Software_label $Felix stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $cd3oh stop_ _Sample_conditions_label $cd3oh_298 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name delta-toxin _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 FME H H 8.599 0.020 1 2 1 1 FME HA H 4.431 0.020 1 3 1 1 FME HB2 H 2.096 0.020 2 4 1 1 FME HB3 H 2.096 0.020 2 5 1 1 FME HCN H 8.182 0.020 1 6 1 1 FME HG2 H 2.636 0.020 2 7 1 1 FME HG3 H 2.581 0.020 2 8 2 2 ALA H H 8.718 0.020 1 9 2 2 ALA HA H 4.102 0.020 1 10 2 2 ALA HB H 1.460 0.020 1 11 3 3 GLN H H 8.479 0.020 1 12 3 3 GLN HA H 4.027 0.020 1 13 3 3 GLN HB2 H 2.085 0.020 2 14 3 3 GLN HB3 H 2.171 0.020 2 15 3 3 GLN HG2 H 2.369 0.020 2 16 3 3 GLN HG3 H 2.451 0.020 2 17 4 4 ASP H H 8.203 0.020 1 18 4 4 ASP HA H 4.510 0.020 1 19 4 4 ASP HB2 H 2.919 0.020 2 20 4 4 ASP HB3 H 3.084 0.020 2 21 5 5 ILE H H 8.199 0.020 1 22 5 5 ILE HA H 3.805 0.020 1 23 5 5 ILE HB H 2.051 0.020 1 24 5 5 ILE HD1 H 0.911 0.020 1 25 5 5 ILE HG12 H 1.203 0.020 2 26 5 5 ILE HG13 H 1.808 0.020 2 27 5 5 ILE HG2 H 0.964 0.020 1 28 6 6 ILE H H 8.155 0.020 1 29 6 6 ILE HA H 3.713 0.020 1 30 6 6 ILE HB H 1.981 0.020 1 31 6 6 ILE HD1 H 0.879 0.020 1 32 6 6 ILE HG12 H 1.251 0.020 2 33 6 6 ILE HG13 H 1.754 0.020 2 34 6 6 ILE HG2 H 0.963 0.020 1 35 7 7 SER H H 8.340 0.020 1 36 7 7 SER HA H 4.193 0.020 1 37 7 7 SER HB2 H 3.914 0.020 2 38 7 7 SER HB3 H 4.058 0.020 2 39 8 8 THR H H 7.984 0.020 1 40 8 8 THR HA H 3.976 0.020 1 41 8 8 THR HB H 4.376 0.020 1 42 8 8 THR HG2 H 1.244 0.020 1 43 9 9 ILE H H 8.308 0.020 1 44 9 9 ILE HA H 3.751 0.020 1 45 9 9 ILE HB H 2.037 0.020 1 46 9 9 ILE HD1 H 0.865 0.020 1 47 9 9 ILE HG12 H 1.210 0.020 2 48 9 9 ILE HG13 H 1.851 0.020 2 49 9 9 ILE HG2 H 0.967 0.020 1 50 10 10 GLY H H 8.634 0.020 1 51 10 10 GLY HA2 H 3.754 0.020 2 52 10 10 GLY HA3 H 3.888 0.020 2 53 11 11 ASP H H 8.393 0.020 1 54 11 11 ASP HA H 4.444 0.020 1 55 11 11 ASP HB2 H 2.759 0.020 2 56 11 11 ASP HB3 H 3.204 0.020 2 57 12 12 LEU H H 8.189 0.020 1 58 12 12 LEU HA H 4.264 0.020 1 59 12 12 LEU HB2 H 1.907 0.020 2 60 12 12 LEU HB3 H 1.956 0.020 2 61 13 13 VAL H H 8.579 0.020 1 62 13 13 VAL HA H 3.632 0.020 1 63 13 13 VAL HB H 2.319 0.020 1 64 13 13 VAL HG1 H 1.004 0.020 1 65 13 13 VAL HG2 H 1.143 0.020 1 66 14 14 LYS H H 8.223 0.020 1 67 14 14 LYS HA H 3.913 0.020 1 68 14 14 LYS HB2 H 2.001 0.020 2 69 14 14 LYS HB3 H 2.024 0.020 2 70 14 14 LYS HD2 H 1.720 0.020 2 71 14 14 LYS HD3 H 1.720 0.020 2 72 14 14 LYS HE2 H 2.960 0.020 2 73 14 14 LYS HE3 H 2.960 0.020 1 74 14 14 LYS HG2 H 1.466 0.020 2 75 14 14 LYS HG3 H 1.466 0.020 2 76 14 14 LYS HZ H 7.764 0.020 1 77 15 15 TRP H H 8.434 0.020 1 78 15 15 TRP HA H 4.335 0.020 1 79 15 15 TRP HB2 H 3.441 0.020 2 80 15 15 TRP HB3 H 3.633 0.020 2 81 15 15 TRP HD1 H 7.106 0.020 1 82 15 15 TRP HE1 H 10.233 0.020 1 83 15 15 TRP HE3 H 7.547 0.020 1 84 15 15 TRP HH2 H 7.099 0.020 1 85 15 15 TRP HZ2 H 7.342 0.020 1 86 15 15 TRP HZ3 H 6.985 0.020 1 87 16 16 ILE H H 8.743 0.020 1 88 16 16 ILE HA H 3.542 0.020 1 89 16 16 ILE HB H 2.181 0.020 1 90 16 16 ILE HG12 H 1.220 0.020 2 91 16 16 ILE HG13 H 1.220 0.020 2 92 16 16 ILE HG2 H 0.948 0.020 1 93 17 17 ILE H H 8.575 0.020 1 94 17 17 ILE HA H 3.590 0.020 1 95 17 17 ILE HB H 1.982 0.020 1 96 17 17 ILE HD1 H 0.851 0.020 1 97 17 17 ILE HG12 H 1.196 0.020 2 98 17 17 ILE HG13 H 1.856 0.020 2 99 17 17 ILE HG2 H 0.950 0.020 1 100 18 18 ASP H H 8.780 0.020 1 101 18 18 ASP HA H 4.394 0.020 1 102 18 18 ASP HB2 H 2.709 0.020 2 103 18 18 ASP HB3 H 3.037 0.020 2 104 19 19 THR H H 8.103 0.020 1 105 19 19 THR HA H 3.732 0.020 1 106 19 19 THR HB H 4.096 0.020 1 107 19 19 THR HG2 H 1.015 0.020 1 108 20 20 VAL H H 8.486 0.020 1 109 20 20 VAL HA H 3.696 0.020 1 110 20 20 VAL HB H 2.210 0.020 1 111 20 20 VAL HG1 H 0.977 0.020 1 112 20 20 VAL HG2 H 1.077 0.020 1 113 21 21 ASN H H 8.367 0.020 1 114 21 21 ASN HA H 4.533 0.020 1 115 21 21 ASN HB2 H 2.748 0.020 2 116 21 21 ASN HB3 H 2.897 0.020 2 117 21 21 ASN HD21 H 7.638 0.020 2 118 21 21 ASN HD22 H 6.965 0.020 2 119 22 22 LYS H H 7.970 0.020 1 120 22 22 LYS HA H 3.990 0.020 1 121 22 22 LYS HB2 H 1.700 0.020 2 122 22 22 LYS HB3 H 1.830 0.020 2 123 22 22 LYS HD2 H 1.552 0.020 2 124 22 22 LYS HD3 H 1.552 0.020 2 125 22 22 LYS HE2 H 2.807 0.020 2 126 22 22 LYS HE3 H 2.807 0.020 2 127 22 22 LYS HG2 H 1.456 0.020 2 128 22 22 LYS HG3 H 1.456 0.020 2 129 22 22 LYS HZ H 7.760 0.020 1 130 23 23 PHE H H 7.994 0.020 1 131 23 23 PHE HA H 4.524 0.020 1 132 23 23 PHE HB2 H 3.077 0.020 2 133 23 23 PHE HB3 H 3.302 0.020 2 134 23 23 PHE HD1 H 7.378 0.020 3 135 23 23 PHE HD2 H 7.378 0.020 3 136 23 23 PHE HE1 H 7.250 0.020 3 137 23 23 PHE HE2 H 7.250 0.020 3 138 23 23 PHE HZ H 7.220 0.020 1 139 24 24 THR H H 7.792 0.020 1 140 24 24 THR HA H 4.308 0.020 1 141 24 24 THR HB H 4.284 0.020 1 142 24 24 THR HG2 H 1.320 0.020 1 143 25 25 LYS H H 8.108 0.020 1 144 25 25 LYS HA H 4.253 0.020 1 145 25 25 LYS HB2 H 1.902 0.020 2 146 25 25 LYS HB3 H 1.902 0.020 2 147 25 25 LYS HD2 H 1.511 0.020 2 148 25 25 LYS HD3 H 1.681 0.020 2 149 25 25 LYS HE2 H 2.960 0.020 2 150 25 25 LYS HE3 H 2.960 0.020 2 151 25 25 LYS HG2 H 0.943 0.020 2 152 25 25 LYS HG3 H 0.998 0.020 2 153 25 25 LYS HZ H 7.745 0.020 1 154 26 26 LYS H H 8.124 0.020 1 155 26 26 LYS HA H 4.414 0.020 1 156 26 26 LYS HB2 H 1.800 0.020 2 157 26 26 LYS HB3 H 1.948 0.020 2 158 26 26 LYS HD2 H 1.658 0.020 2 159 26 26 LYS HD3 H 1.658 0.020 2 160 26 26 LYS HE2 H 2.957 0.020 2 161 26 26 LYS HE3 H 2.957 0.020 2 162 26 26 LYS HG2 H 1.487 0.020 2 163 26 26 LYS HG3 H 1.487 0.020 2 164 26 26 LYS HZ H 7.668 0.020 1 stop_ save_