data_6894 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; New insights into binding of the possible cancer target RalGDS ; _BMRB_accession_number 6894 _BMRB_flat_file_name bmr6894.str _Entry_type original _Submission_date 2004-11-10 _Accession_date 2004-11-29 _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 Gronwald W. . . 2 Maurer T. . . 3 Fuechsl R. . . 4 Wohlgemuth S. . . 5 Herrmann C. . . 6 Kalbitzer H. R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 503 "13C chemical shifts" 349 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-02 update author 'update ambiguity codes of NH2 of residues ASN and GLN' 2009-10-13 original author 'original release' stop_ _Original_release_date 2005-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; New insights into binding of the possible cancer target RalGDS ; _Citation_status submitted _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 Gronwald W. . . 2 Maurer T. . . 3 Fuechsl R. . . 4 Wohlgemuth S. . . 5 Herrmann C. . . 6 Kalbitzer H. R. . 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 . loop_ _Keyword AUREMOL NMR 'Ras binding domain' 'automatically solved' 'signal transduction' 'ubiquitin fold' stop_ save_ ################################## # Molecular system description # ################################## save_system_Ral_guanine _Saveframe_category molecular_system _Mol_system_name 'Ral guanine nucleotide dissociation stimulator' _Abbreviation_common 'Ral guanine nucleotide dissociation stimulator' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ral guanine nucleotide dissociation stimulator' $Ral_guanine stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ral_guanine _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ral guanine nucleotide dissociation stimulator' _Abbreviation_common 'Ral guanine nucleotide dissociation stimulator' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; DCCIIRVSLDVDNGNMYKSI LVTSQDKAPAVIRKAMDKHN LEEEEPEDYELLQILSDDRK LKIPENANVFYAMNSTANYD FVLKKRT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 11 ASP 2 12 CYS 3 13 CYS 4 14 ILE 5 15 ILE 6 16 ARG 7 17 VAL 8 18 SER 9 19 LEU 10 20 ASP 11 21 VAL 12 22 ASP 13 23 ASN 14 24 GLY 15 25 ASN 16 26 MET 17 27 TYR 18 28 LYS 19 29 SER 20 30 ILE 21 31 LEU 22 32 VAL 23 33 THR 24 34 SER 25 35 GLN 26 36 ASP 27 37 LYS 28 38 ALA 29 39 PRO 30 40 ALA 31 41 VAL 32 42 ILE 33 43 ARG 34 44 LYS 35 45 ALA 36 46 MET 37 47 ASP 38 48 LYS 39 49 HIS 40 50 ASN 41 51 LEU 42 52 GLU 43 53 GLU 44 54 GLU 45 55 GLU 46 56 PRO 47 57 GLU 48 58 ASP 49 59 TYR 50 60 GLU 51 61 LEU 52 62 LEU 53 63 GLN 54 64 ILE 55 65 LEU 56 66 SER 57 67 ASP 58 68 ASP 59 69 ARG 60 70 LYS 61 71 LEU 62 72 LYS 63 73 ILE 64 74 PRO 65 75 GLU 66 76 ASN 67 77 ALA 68 78 ASN 69 79 VAL 70 80 PHE 71 81 TYR 72 82 ALA 73 83 MET 74 84 ASN 75 85 SER 76 86 THR 77 87 ALA 78 88 ASN 79 89 TYR 80 90 ASP 81 91 PHE 82 92 VAL 83 93 LEU 84 94 LYS 85 95 LYS 86 96 ARG 87 97 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ral_guanine Human 9606 Eukaryota Metazoa Homo sapiens 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 $Ral_guanine 'recombinant technology' . . . . . 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 $Ral_guanine 1.0 mM . 'potassium buffer' 20 mM . 'dithioerythritol (DTE)' 2 mM . EDTA 0.5 mM . NaN3 0.5 mM . '2,2-dimethyl-2-silapentane sulfonic acid(DSS)' 0.1 mM . H2O 95 % . D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ral_guanine 2.9 mM '[U-13C; U-15N]' 'potassium buffer' 20 mM . 'dithioerythritol (DTE)' 2 mM . EDTA 0.5 mM . NaN3 0.5 mM . '2,2-dimethyl-2-silapentane sulfonic acid(DSS)' 0.1 mM . H2O 95 % . D2O 5 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ral_guanine 1.0 mM . 'potassium buffer' 20 mM . 'dithioerythritol (DTE)' 2 mM . EDTA 0.5 mM . NaN3 0.5 mM . '2,2-dimethyl-2-silapentane sulfonic acid(DSS)' 0.1 mM . H2O 95 % . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task collection processing stop_ _Details Bruker save_ save_AUREMOL _Saveframe_category software _Name AUREMOL _Version 2.2 loop_ _Task 'data analysis' 'iterative matrix relaxation' stop_ _Details 'Gronwald, Trenner, Brunner, Ganslmeier, Neidig & Kalbitzer' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' stop_ _Details Brnger save_ save_XPLOR-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.6 loop_ _Task refinement stop_ _Details Schwieters save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Ral guanine nucleotide dissociation stimulator' _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 ASP H H 8.58200 0.20000 1 2 . 1 ASP N N 121.50000 0.50000 1 3 . 1 ASP CA C 53.40000 0.50000 1 4 . 1 ASP HA H 4.56600 0.20000 1 5 . 1 ASP C C 173.94000 0.50000 1 6 . 1 ASP CB C 40.50000 0.50000 1 7 . 1 ASP HB2 H 2.57500 0.20000 2 8 . 2 CYS H H 7.91800 0.20000 1 9 . 2 CYS N N 113.00000 0.50000 1 10 . 2 CYS CA C 56.00000 0.50000 1 11 . 2 CYS HA H 5.23300 0.20000 1 12 . 2 CYS C C 172.64999 0.50000 1 13 . 2 CYS CB C 30.60000 0.50000 1 14 . 2 CYS HB2 H 2.95900 0.20000 1 15 . 2 CYS HB3 H 2.74700 0.20000 1 16 . 3 CYS H H 9.35400 0.20000 1 17 . 3 CYS N N 116.88000 0.50000 1 18 . 3 CYS CA C 55.90000 0.50000 1 19 . 3 CYS HA H 4.93000 0.20000 1 20 . 3 CYS C C 170.83000 0.50000 1 21 . 3 CYS CB C 30.60000 0.50000 1 22 . 3 CYS HB2 H 3.00800 0.20000 2 23 . 3 CYS HB3 H 2.96200 0.20000 2 24 . 4 ILE H H 8.43800 0.20000 1 25 . 4 ILE N N 122.00000 0.50000 1 26 . 4 ILE CA C 59.60000 0.50000 1 27 . 4 ILE HA H 4.88700 0.20000 1 28 . 4 ILE C C 176.53000 0.50000 1 29 . 4 ILE HB H 1.78600 0.20000 1 30 . 4 ILE HG12 H 1.54900 0.20000 2 31 . 4 ILE HG13 H 1.14900 0.20000 2 32 . 4 ILE CG2 C 17.80000 0.50000 1 33 . 4 ILE HG2 H 0.83400 0.20000 1 34 . 4 ILE CD1 C 11.90000 0.50000 1 35 . 4 ILE HD1 H 0.80600 0.20000 1 36 . 5 ILE H H 8.96300 0.20000 1 37 . 5 ILE N N 120.29000 0.50000 1 38 . 5 ILE CA C 58.60000 0.50000 1 39 . 5 ILE HA H 5.29300 0.20000 1 40 . 5 ILE C C 173.67999 0.50000 1 41 . 5 ILE HB H 2.09000 0.20000 1 42 . 5 ILE HG12 H 1.10100 0.20000 2 43 . 5 ILE HG13 H 0.98700 0.20000 2 44 . 5 ILE CG2 C 17.60000 0.50000 1 45 . 5 ILE HG2 H 0.71500 0.20000 1 46 . 5 ILE CD1 C 12.50000 0.50000 1 47 . 5 ILE HD1 H -0.16600 0.20000 1 48 . 6 ARG H H 8.99100 0.20000 1 49 . 6 ARG N N 120.07000 0.50000 1 50 . 6 ARG CA C 55.00000 0.50000 1 51 . 6 ARG HA H 5.27000 0.20000 1 52 . 6 ARG C C 176.00999 0.50000 1 53 . 6 ARG CB C 32.20000 0.50000 1 54 . 6 ARG HB2 H 2.14800 0.20000 2 55 . 6 ARG HB3 H 1.67500 0.20000 2 56 . 6 ARG CG C 27.50000 0.50000 1 57 . 6 ARG HG2 H 1.57900 0.20000 2 58 . 6 ARG HG3 H 1.40600 0.20000 2 59 . 6 ARG CD C 43.50000 0.50000 1 60 . 6 ARG HD2 H 2.91400 0.20000 2 61 . 6 ARG HD3 H 2.61900 0.20000 2 62 . 6 ARG HE H 7.29500 0.20000 1 63 . 7 VAL H H 9.45400 0.20000 1 64 . 7 VAL N N 120.11000 0.50000 1 65 . 7 VAL CA C 60.20000 0.50000 1 66 . 7 VAL HA H 5.33500 0.20000 1 67 . 7 VAL CB C 34.90000 0.50000 1 68 . 7 VAL HB H 1.90600 0.20000 1 69 . 7 VAL HG1 H 0.79300 0.20000 1 70 . 7 VAL HG2 H 0.86100 0.20000 1 71 . 8 SER H H 9.38000 0.20000 1 72 . 8 SER N N 128.07001 0.50000 1 73 . 8 SER HA H 5.11300 0.20000 1 74 . 8 SER C C 172.13000 0.50000 1 75 . 8 SER CB C 64.80000 0.50000 1 76 . 8 SER HB2 H 3.42100 0.20000 1 77 . 8 SER HB3 H 3.16800 0.20000 1 78 . 9 LEU H H 8.76900 0.20000 1 79 . 9 LEU N N 120.79000 0.50000 1 80 . 9 LEU CA C 53.90000 0.50000 1 81 . 9 LEU HA H 4.70600 0.20000 1 82 . 9 LEU C C 177.56000 0.50000 1 83 . 9 LEU CB C 42.00000 0.50000 1 84 . 9 LEU HB2 H 1.56900 0.20000 2 85 . 9 LEU HB3 H 1.35900 0.20000 2 86 . 9 LEU CG C 26.90000 0.50000 1 87 . 9 LEU HG H 1.06300 0.20000 1 88 . 9 LEU CD1 C 23.50000 0.50000 2 89 . 9 LEU HD1 H 0.53900 0.20000 2 90 . 9 LEU CD2 C 24.90000 0.50000 2 91 . 9 LEU HD2 H 0.85700 0.20000 2 92 . 10 ASP H H 8.50600 0.20000 1 93 . 10 ASP N N 122.61000 0.50000 1 94 . 10 ASP CA C 55.50000 0.50000 1 95 . 10 ASP HA H 4.47300 0.20000 1 96 . 10 ASP C C 176.00999 0.50000 1 97 . 10 ASP CB C 41.00000 0.50000 1 98 . 10 ASP HB2 H 2.78300 0.20000 2 99 . 10 ASP HB3 H 2.54200 0.20000 2 100 . 11 VAL H H 7.82800 0.20000 1 101 . 11 VAL N N 115.40000 0.50000 1 102 . 11 VAL CA C 61.70000 0.50000 1 103 . 11 VAL HA H 4.23100 0.20000 1 104 . 11 VAL C C 175.49001 0.50000 1 105 . 11 VAL CB C 32.70000 0.50000 1 106 . 11 VAL HB H 2.20400 0.20000 1 107 . 11 VAL CG1 C 19.50000 0.50000 1 108 . 11 VAL HG1 H 0.89700 0.20000 1 109 . 11 VAL CG2 C 21.20000 0.50000 1 110 . 11 VAL HG2 H 0.96100 0.20000 1 111 . 12 ASP H H 8.19500 0.20000 1 112 . 12 ASP N N 121.43000 0.50000 1 113 . 12 ASP CA C 54.40000 0.50000 1 114 . 12 ASP HA H 4.63100 0.20000 1 115 . 12 ASP C C 176.00999 0.50000 1 116 . 12 ASP CB C 40.50000 0.50000 1 117 . 12 ASP HB2 H 2.79000 0.20000 2 118 . 12 ASP HB3 H 2.68500 0.20000 2 119 . 13 ASN H H 8.28300 0.20000 1 120 . 13 ASN N N 118.15000 0.50000 1 121 . 13 ASN CA C 52.90000 0.50000 1 122 . 13 ASN HA H 4.68200 0.20000 1 123 . 13 ASN C C 174.49001 0.50000 1 124 . 13 ASN CB C 38.40000 0.50000 1 125 . 13 ASN HB2 H 2.88700 0.20000 2 126 . 13 ASN HB3 H 2.82400 0.20000 2 127 . 13 ASN CG C 177.56000 0.50000 1 128 . 13 ASN ND2 N 112.70000 0.50000 1 129 . 13 ASN HD21 H 6.93300 0.20000 2 130 . 13 ASN HD22 H 7.69700 0.20000 2 131 . 14 GLY H H 8.46500 0.20000 1 132 . 14 GLY N N 107.89000 0.50000 1 133 . 14 GLY CA C 45.60000 0.50000 1 134 . 14 GLY HA2 H 3.95800 0.20000 2 135 . 14 GLY HA3 H 3.91300 0.05000 2 136 . 14 GLY C C 173.94000 0.50000 1 137 . 15 ASN H H 8.17700 0.20000 1 138 . 15 ASN N N 117.18000 0.50000 1 139 . 15 ASN CA C 53.40000 0.50000 1 140 . 15 ASN HA H 4.60700 0.20000 1 141 . 15 ASN C C 174.72000 0.50000 1 142 . 15 ASN CB C 38.90000 0.50000 1 143 . 15 ASN HB2 H 2.79900 0.20000 1 144 . 15 ASN CG C 177.05000 0.50000 1 145 . 15 ASN ND2 N 112.10000 0.50000 1 146 . 15 ASN HD21 H 6.91700 0.20000 2 147 . 15 ASN HD22 H 7.59700 0.20000 2 148 . 16 MET H H 8.20200 0.20000 1 149 . 16 MET N N 119.30000 0.50000 1 150 . 16 MET CA C 54.70000 0.50000 1 151 . 16 MET HA H 4.61500 0.20000 1 152 . 16 MET C C 175.24001 0.50000 1 153 . 16 MET CB C 32.20000 0.50000 1 154 . 16 MET HB2 H 2.14600 0.20000 2 155 . 16 MET HB3 H 2.08500 0.20000 2 156 . 16 MET CG C 32.10000 0.50000 1 157 . 16 MET HG2 H 2.59600 0.20000 2 158 . 16 MET HG3 H 2.55300 0.20000 2 159 . 16 MET CE C 17.00000 0.50000 1 160 . 16 MET HE H 2.15100 0.20000 1 161 . 17 TYR H H 8.19700 0.20000 1 162 . 17 TYR N N 120.76000 0.50000 1 163 . 17 TYR CA C 57.90000 0.50000 1 164 . 17 TYR HA H 4.69000 0.20000 1 165 . 17 TYR C C 175.96001 0.50000 1 166 . 17 TYR CB C 38.50000 0.50000 1 167 . 17 TYR HB2 H 2.87000 0.20000 2 168 . 17 TYR HB3 H 2.83500 0.20000 2 169 . 17 TYR CD1 C 132.80000 0.50000 1 170 . 17 TYR HD1 H 6.98100 0.20000 3 171 . 17 TYR CD2 C 132.80000 0.50000 1 172 . 17 TYR CE1 C 118.20000 0.50000 1 173 . 17 TYR HE1 H 6.88000 0.20000 3 174 . 17 TYR CE2 C 118.20000 0.50000 1 175 . 18 LYS H H 8.36800 0.20000 1 176 . 18 LYS N N 118.67000 0.50000 1 177 . 18 LYS HA H 4.75100 0.20000 1 178 . 18 LYS HB2 H 1.52500 0.20000 2 179 . 18 LYS HB3 H 1.29300 0.20000 2 180 . 18 LYS HG2 H 0.94500 0.20000 2 181 . 18 LYS HG3 H 0.57100 0.20000 2 182 . 18 LYS HD2 H 1.58200 0.20000 2 183 . 18 LYS HD3 H 1.06900 0.20000 2 184 . 18 LYS HE2 H 2.82600 0.20000 2 185 . 18 LYS HE3 H 2.70200 0.20000 2 186 . 19 SER H H 8.78500 0.20000 1 187 . 19 SER N N 119.19000 0.50000 1 188 . 19 SER CA C 58.10000 0.50000 1 189 . 19 SER HA H 5.44000 0.20000 1 190 . 19 SER C C 173.67999 0.50000 1 191 . 19 SER CB C 63.80000 0.50000 1 192 . 19 SER HB2 H 3.76400 0.20000 1 193 . 19 SER HB3 H 3.71900 0.20000 1 194 . 20 ILE H H 9.22200 0.20000 1 195 . 20 ILE N N 122.38000 0.50000 1 196 . 20 ILE CA C 58.60000 0.50000 1 197 . 20 ILE HA H 4.45800 0.20000 1 198 . 20 ILE C C 173.16000 0.50000 1 199 . 20 ILE CB C 41.00000 0.50000 1 200 . 20 ILE HB H 1.70000 0.20000 1 201 . 20 ILE HG12 H 1.21000 0.20000 2 202 . 20 ILE HG13 H 1.15200 0.20000 2 203 . 20 ILE CG2 C 18.70000 0.50000 1 204 . 20 ILE HG2 H 0.76400 0.20000 1 205 . 20 ILE CD1 C 13.50000 0.50000 1 206 . 20 ILE HD1 H 0.66300 0.20000 1 207 . 21 LEU H H 8.36700 0.20000 1 208 . 21 LEU N N 126.86000 0.50000 1 209 . 21 LEU CA C 54.40000 0.50000 1 210 . 21 LEU HA H 4.69400 0.20000 1 211 . 21 LEU C C 175.49001 0.50000 1 212 . 21 LEU CB C 42.50000 0.50000 1 213 . 21 LEU HB2 H 1.71500 0.20000 2 214 . 21 LEU HB3 H 1.45000 0.20000 2 215 . 21 LEU CG C 27.50000 0.50000 1 216 . 21 LEU HG H 1.37900 0.20000 1 217 . 21 LEU CD1 C 25.20000 0.50000 2 218 . 21 LEU HD1 H 0.82300 0.20000 2 219 . 21 LEU HD2 H 0.84000 0.20000 2 220 . 22 VAL H H 9.26900 0.20000 1 221 . 22 VAL N N 127.72000 0.50000 1 222 . 22 VAL CA C 60.70000 0.50000 1 223 . 22 VAL HA H 4.36200 0.20000 1 224 . 22 VAL C C 174.72000 0.50000 1 225 . 22 VAL CB C 33.70000 0.50000 1 226 . 22 VAL HB H 2.16100 0.20000 1 227 . 22 VAL HG1 H 0.79500 0.20000 1 228 . 22 VAL CG2 C 21.20000 0.50000 1 229 . 22 VAL HG2 H 0.93000 0.20000 1 230 . 23 THR H H 8.88700 0.20000 1 231 . 23 THR N N 115.89000 0.50000 1 232 . 23 THR CA C 59.60000 0.50000 1 233 . 23 THR HA H 5.02600 0.20000 1 234 . 23 THR C C 176.78999 0.50000 1 235 . 23 THR CB C 71.50000 0.50000 1 236 . 23 THR HB H 4.51100 0.20000 1 237 . 23 THR CG2 C 20.90000 0.50000 1 238 . 23 THR HG2 H 1.17200 0.20000 1 239 . 24 SER H H 8.12600 0.20000 1 240 . 24 SER N N 114.89000 0.50000 1 241 . 24 SER CA C 59.60000 0.50000 1 242 . 24 SER HA H 3.33900 0.20000 1 243 . 24 SER C C 173.67999 0.50000 1 244 . 24 SER CB C 62.20000 0.50000 1 245 . 24 SER HB2 H 3.89200 0.20000 1 246 . 24 SER HB3 H 3.06000 0.20000 1 247 . 25 GLN H H 7.57400 0.20000 1 248 . 25 GLN N N 117.15000 0.50000 1 249 . 25 GLN CA C 55.00000 0.50000 1 250 . 25 GLN HA H 4.34500 0.20000 1 251 . 25 GLN C C 176.00999 0.50000 1 252 . 25 GLN CB C 29.60000 0.50000 1 253 . 25 GLN HB2 H 2.23100 0.20000 2 254 . 25 GLN HB3 H 1.77400 0.20000 2 255 . 25 GLN CG C 33.80000 0.50000 1 256 . 25 GLN HG2 H 2.30900 0.20000 2 257 . 25 GLN CD C 180.39999 0.50000 1 258 . 25 GLN NE2 N 112.60000 0.50000 1 259 . 25 GLN HE21 H 6.86900 0.20000 2 260 . 25 GLN HE22 H 7.48200 0.20000 2 261 . 26 ASP H H 7.12600 0.20000 1 262 . 26 ASP N N 119.55000 0.50000 1 263 . 26 ASP CA C 55.50000 0.50000 1 264 . 26 ASP HA H 4.52200 0.20000 1 265 . 26 ASP C C 176.53000 0.50000 1 266 . 26 ASP CB C 41.50000 0.50000 1 267 . 26 ASP HB2 H 2.77600 0.20000 1 268 . 26 ASP HB3 H 2.42800 0.20000 1 269 . 27 LYS H H 9.04000 0.20000 1 270 . 27 LYS N N 124.07000 0.50000 1 271 . 27 LYS CA C 54.40000 0.50000 1 272 . 27 LYS HA H 5.13600 0.20000 1 273 . 27 LYS C C 177.56000 0.50000 1 274 . 27 LYS CB C 34.20000 0.50000 1 275 . 27 LYS HB2 H 1.96400 0.20000 2 276 . 27 LYS HB3 H 1.85800 0.20000 2 277 . 27 LYS CG C 25.90000 0.50000 1 278 . 27 LYS HG2 H 1.61300 0.20000 2 279 . 27 LYS HG3 H 1.33000 0.20000 2 280 . 27 LYS CD C 28.90000 0.50000 1 281 . 27 LYS HD2 H 1.67400 0.20000 2 282 . 27 LYS CE C 41.40000 0.50000 1 283 . 27 LYS HE2 H 3.07500 0.20000 2 284 . 28 ALA H H 8.23900 0.20000 1 285 . 28 ALA N N 121.06000 0.50000 1 286 . 28 ALA CA C 57.40000 0.50000 1 287 . 28 ALA HA H 3.85400 0.20000 1 288 . 28 ALA CB C 16.30000 0.50000 1 289 . 28 ALA HB H 1.52300 0.20000 1 290 . 29 PRO CA C 66.30000 0.50000 1 291 . 29 PRO HA H 4.29000 0.20000 1 292 . 29 PRO C C 178.60001 0.50000 1 293 . 29 PRO CB C 30.60000 0.50000 1 294 . 29 PRO HB2 H 2.41800 0.20000 2 295 . 29 PRO HB3 H 1.87800 0.20000 2 296 . 29 PRO HG2 H 2.21100 0.20000 2 297 . 29 PRO HG3 H 2.08300 0.20000 2 298 . 29 PRO CD C 50.70000 0.50000 1 299 . 29 PRO HD2 H 3.55200 0.20000 2 300 . 30 ALA H H 7.26200 0.20000 1 301 . 30 ALA N N 118.64000 0.50000 1 302 . 30 ALA CA C 54.40000 0.50000 1 303 . 30 ALA HA H 4.20800 0.20000 1 304 . 30 ALA C C 180.67000 0.50000 1 305 . 30 ALA CB C 18.70000 0.50000 1 306 . 30 ALA HB H 1.58000 0.20000 1 307 . 31 VAL H H 7.58000 0.20000 1 308 . 31 VAL N N 119.54000 0.50000 1 309 . 31 VAL CA C 66.30000 0.50000 1 310 . 31 VAL HA H 3.42000 0.20000 1 311 . 31 VAL C C 177.05000 0.50000 1 312 . 31 VAL CB C 31.10000 0.50000 1 313 . 31 VAL HB H 1.99200 0.20000 1 314 . 31 VAL CG1 C 22.10000 0.50000 1 315 . 31 VAL HG1 H 0.64500 0.20000 1 316 . 31 VAL HG2 H 0.95600 0.20000 1 317 . 32 ILE H H 8.89000 0.20000 1 318 . 32 ILE N N 120.53000 0.50000 1 319 . 32 ILE CA C 66.20000 0.50000 1 320 . 32 ILE HA H 3.31000 0.20000 1 321 . 32 ILE CB C 40.50000 0.50000 1 322 . 32 ILE HB H 1.86400 0.20000 1 323 . 32 ILE HG12 H 0.85000 0.20000 2 324 . 32 ILE HG13 H 0.61000 0.20000 2 325 . 32 ILE CG2 C 18.30000 0.50000 1 326 . 32 ILE HG2 H 0.95300 0.20000 1 327 . 32 ILE HD1 H 0.61400 0.20000 1 328 . 33 ARG H H 8.13500 0.20000 1 329 . 33 ARG N N 119.54000 0.50000 1 330 . 33 ARG CA C 59.10000 0.50000 1 331 . 33 ARG HA H 4.04900 0.20000 1 332 . 33 ARG C C 177.82001 0.50000 1 333 . 33 ARG CB C 31.70000 0.50000 1 334 . 33 ARG HB2 H 2.17900 0.20000 2 335 . 33 ARG HB3 H 1.92700 0.20000 2 336 . 33 ARG CG C 27.50000 0.50000 1 337 . 33 ARG HG2 H 1.56500 0.20000 2 338 . 33 ARG CD C 44.50000 0.50000 1 339 . 33 ARG HD2 H 3.47700 0.20000 2 340 . 33 ARG HD3 H 3.13800 0.20000 2 341 . 33 ARG HE H 6.82400 0.20000 1 342 . 34 LYS H H 7.53700 0.20000 1 343 . 34 LYS N N 117.66000 0.50000 1 344 . 34 LYS CA C 59.60000 0.50000 1 345 . 34 LYS HA H 4.17400 0.20000 1 346 . 34 LYS C C 179.38000 0.50000 1 347 . 34 LYS CB C 33.20000 0.50000 1 348 . 34 LYS HB2 H 1.98400 0.20000 2 349 . 34 LYS HB3 H 1.80000 0.20000 2 350 . 34 LYS CG C 26.10000 0.50000 1 351 . 34 LYS HG2 H 1.75900 0.20000 2 352 . 34 LYS HG3 H 1.58200 0.20000 2 353 . 34 LYS HD2 H 1.85600 0.20000 2 354 . 34 LYS HD3 H 1.56500 0.20000 2 355 . 34 LYS CE C 41.40000 0.50000 1 356 . 34 LYS HE2 H 2.93000 0.20000 2 357 . 34 LYS HE3 H 2.88200 0.20000 2 358 . 35 ALA H H 8.53300 0.20000 1 359 . 35 ALA N N 121.13000 0.50000 1 360 . 35 ALA CA C 55.00000 0.50000 1 361 . 35 ALA HA H 3.91300 0.20000 1 362 . 35 ALA C C 178.86000 0.50000 1 363 . 35 ALA CB C 18.70000 0.50000 1 364 . 35 ALA HB H 1.39200 0.20000 1 365 . 36 MET H H 9.08800 0.20000 1 366 . 36 MET N N 117.87000 0.50000 1 367 . 36 MET CA C 59.60000 0.50000 1 368 . 36 MET HA H 3.47100 0.20000 1 369 . 36 MET HB2 H 2.04800 0.20000 2 370 . 36 MET HB3 H 1.99700 0.20000 2 371 . 36 MET HG2 H 2.54100 0.20000 2 372 . 36 MET HG3 H 1.51100 0.20000 2 373 . 37 ASP H H 8.15800 0.20000 1 374 . 37 ASP N N 119.63000 0.50000 1 375 . 37 ASP CA C 57.00000 0.50000 1 376 . 37 ASP HA H 4.29000 0.20000 1 377 . 37 ASP C C 179.64000 0.50000 1 378 . 37 ASP CB C 39.40000 0.50000 1 379 . 37 ASP HB2 H 2.80400 0.20000 2 380 . 37 ASP HB3 H 2.73900 0.20000 2 381 . 38 LYS H H 7.57700 0.20000 1 382 . 38 LYS N N 118.65000 0.50000 1 383 . 38 LYS CA C 57.00000 0.50000 1 384 . 38 LYS HA H 4.18000 0.20000 1 385 . 38 LYS C C 176.78999 0.50000 1 386 . 38 LYS CB C 32.20000 0.50000 1 387 . 38 LYS HB2 H 1.73200 0.20000 2 388 . 38 LYS HB3 H 1.54100 0.20000 2 389 . 38 LYS CG C 25.20000 0.50000 1 390 . 38 LYS HG2 H 1.52400 0.20000 2 391 . 38 LYS HG3 H 1.44600 0.20000 2 392 . 38 LYS CD C 28.50000 0.50000 1 393 . 38 LYS HD2 H 1.70600 0.20000 2 394 . 38 LYS CE C 41.40000 0.50000 1 395 . 38 LYS HE2 H 3.09900 0.20000 2 396 . 38 LYS HE3 H 3.05500 0.20000 2 397 . 39 HIS H H 7.54100 0.20000 1 398 . 39 HIS N N 116.57000 0.50000 1 399 . 39 HIS CA C 57.10000 0.50000 1 400 . 39 HIS HA H 4.50700 0.20000 1 401 . 39 HIS C C 173.16000 0.50000 1 402 . 39 HIS CB C 31.00000 0.50000 1 403 . 39 HIS HB2 H 3.48600 0.20000 1 404 . 39 HIS HB3 H 2.64200 0.20000 1 405 . 39 HIS HE1 H 8.01700 0.20000 1 406 . 39 HIS HD2 H 6.72000 0.20000 1 407 . 40 ASN H H 7.96000 0.20000 1 408 . 40 ASN N N 113.55000 0.50000 1 409 . 40 ASN CA C 54.40000 0.50000 1 410 . 40 ASN HA H 4.62500 0.20000 1 411 . 40 ASN CB C 36.80000 0.50000 1 412 . 40 ASN HB2 H 3.22500 0.20000 2 413 . 40 ASN HB3 H 2.93000 0.20000 2 414 . 40 ASN CG C 178.60001 0.50000 1 415 . 40 ASN ND2 N 112.30000 0.50000 1 416 . 40 ASN HD21 H 6.81200 0.20000 2 417 . 40 ASN HD22 H 7.82400 0.20000 2 418 . 41 LEU H H 8.16000 0.20000 1 419 . 41 LEU N N 119.25000 0.50000 1 420 . 41 LEU CA C 52.90000 0.50000 1 421 . 41 LEU HA H 4.77700 0.20000 1 422 . 41 LEU C C 177.82001 0.50000 1 423 . 41 LEU CB C 40.50000 0.50000 1 424 . 41 LEU HB2 H 1.37600 0.20000 2 425 . 41 LEU HG H 1.50600 0.20000 1 426 . 41 LEU CD1 C 26.10000 0.50000 2 427 . 41 LEU HD1 H 0.64900 0.20000 2 428 . 41 LEU HD2 H 0.84000 0.20000 2 429 . 42 GLU H H 8.81500 0.20000 1 430 . 42 GLU N N 120.24000 0.50000 1 431 . 42 GLU CA C 59.10000 0.50000 1 432 . 42 GLU HA H 4.07200 0.20000 1 433 . 42 GLU C C 177.56000 0.50000 1 434 . 42 GLU CB C 30.10000 0.50000 1 435 . 42 GLU HB2 H 2.06400 0.20000 2 436 . 42 GLU HB3 H 1.98500 0.20000 2 437 . 42 GLU CG C 36.70000 0.50000 1 438 . 42 GLU HG2 H 2.32400 0.20000 2 439 . 43 GLU H H 8.68100 0.20000 1 440 . 43 GLU N N 115.10000 0.50000 1 441 . 43 GLU CA C 56.50000 0.50000 1 442 . 43 GLU HA H 4.30800 0.20000 1 443 . 43 GLU C C 176.27000 0.50000 1 444 . 43 GLU CB C 29.10000 0.50000 1 445 . 43 GLU HB2 H 1.98000 0.20000 2 446 . 43 GLU HB3 H 1.96400 0.20000 2 447 . 43 GLU CG C 36.70000 0.50000 1 448 . 43 GLU HG2 H 2.29800 0.20000 2 449 . 43 GLU HG3 H 2.25400 0.20000 2 450 . 44 GLU H H 7.43100 0.20000 1 451 . 44 GLU N N 118.95000 0.50000 1 452 . 44 GLU CA C 55.00000 0.50000 1 453 . 44 GLU HA H 4.54000 0.20000 1 454 . 44 GLU C C 174.72000 0.50000 1 455 . 44 GLU CB C 31.70000 0.50000 1 456 . 44 GLU HB2 H 1.81300 0.20000 2 457 . 44 GLU CG C 37.00000 0.50000 1 458 . 44 GLU HG2 H 2.37000 0.20000 2 459 . 44 GLU HG3 H 2.26900 0.20000 2 460 . 45 GLU H H 9.08000 0.20000 1 461 . 45 GLU N N 120.30000 0.50000 1 462 . 45 GLU CA C 52.20000 0.50000 1 463 . 45 GLU HA H 4.90600 0.20000 1 464 . 45 GLU CB C 30.60000 0.50000 1 465 . 45 GLU HB2 H 2.31300 0.20000 2 466 . 45 GLU HB3 H 1.90900 0.20000 2 467 . 45 GLU CG C 35.40000 0.50000 1 468 . 45 GLU HG2 H 2.35500 0.20000 2 469 . 46 PRO CA C 64.80000 0.50000 1 470 . 46 PRO HA H 4.48400 0.20000 1 471 . 46 PRO C C 178.08000 0.50000 1 472 . 46 PRO CB C 32.20000 0.50000 1 473 . 46 PRO HB2 H 2.23600 0.20000 2 474 . 46 PRO HB3 H 2.03900 0.20000 2 475 . 46 PRO HG2 H 1.92700 0.20000 2 476 . 46 PRO CD C 51.00000 0.50000 1 477 . 46 PRO HD2 H 3.98600 0.20000 2 478 . 46 PRO HD3 H 4.04600 0.20000 2 479 . 47 GLU H H 8.86500 0.20000 1 480 . 47 GLU N N 114.98000 0.50000 1 481 . 47 GLU CA C 58.60000 0.50000 1 482 . 47 GLU HA H 4.26600 0.20000 1 483 . 47 GLU C C 176.78999 0.50000 1 484 . 47 GLU CB C 28.60000 0.50000 1 485 . 47 GLU HB2 H 2.07600 0.20000 2 486 . 47 GLU HB3 H 2.07500 0.20000 2 487 . 47 GLU CG C 36.80000 0.50000 1 488 . 47 GLU HG2 H 2.41000 0.20000 2 489 . 47 GLU HG3 H 2.34000 0.20000 2 490 . 48 ASP H H 7.99500 0.20000 1 491 . 48 ASP N N 117.48000 0.50000 1 492 . 48 ASP CA C 55.00000 0.50000 1 493 . 48 ASP HA H 4.71200 0.20000 1 494 . 48 ASP C C 174.70000 0.50000 1 495 . 48 ASP CB C 41.00000 0.50000 1 496 . 48 ASP HB2 H 2.95900 0.20000 1 497 . 48 ASP HB3 H 2.70200 0.20000 1 498 . 49 TYR H H 8.09400 0.20000 1 499 . 49 TYR N N 119.24000 0.50000 1 500 . 49 TYR CA C 58.10000 0.50000 1 501 . 49 TYR HA H 5.03100 0.20000 1 502 . 49 TYR C C 173.67999 0.50000 1 503 . 49 TYR CB C 43.60000 0.50000 1 504 . 49 TYR HB2 H 2.85200 0.20000 1 505 . 49 TYR HB3 H 2.74200 0.20000 1 506 . 49 TYR CD1 C 132.80000 0.50000 1 507 . 49 TYR HD1 H 6.88000 0.20000 3 508 . 49 TYR CD2 C 132.80000 0.50000 1 509 . 49 TYR CE1 C 117.00000 0.50000 1 510 . 49 TYR HE1 H 6.71800 0.20000 3 511 . 49 TYR CE2 C 117.00000 0.50000 1 512 . 50 GLU H H 9.18000 0.20000 1 513 . 50 GLU N N 116.37000 0.50000 1 514 . 50 GLU CA C 53.90000 0.50000 1 515 . 50 GLU HA H 4.65500 0.20000 1 516 . 50 GLU C C 172.91000 0.50000 1 517 . 50 GLU CB C 33.70000 0.50000 1 518 . 50 GLU HB2 H 1.95600 0.20000 2 519 . 50 GLU HB3 H 1.90600 0.20000 2 520 . 50 GLU CG C 35.80000 0.50000 1 521 . 50 GLU HG2 H 2.14000 0.20000 2 522 . 50 GLU HG3 H 2.06700 0.20000 2 523 . 51 LEU H H 9.31700 0.20000 1 524 . 51 LEU N N 123.28000 0.50000 1 525 . 51 LEU CA C 52.90000 0.50000 1 526 . 51 LEU HA H 5.18400 0.20000 1 527 . 51 LEU C C 174.72000 0.50000 1 528 . 51 LEU CB C 44.60000 0.50000 1 529 . 51 LEU HB2 H 1.84600 0.20000 2 530 . 51 LEU HB3 H 1.27700 0.20000 2 531 . 51 LEU CG C 26.90000 0.50000 1 532 . 51 LEU HG H 1.54400 0.20000 1 533 . 51 LEU CD1 C 25.45000 0.50000 2 534 . 51 LEU HD1 H 0.57100 0.20000 2 535 . 51 LEU CD2 C 24.10000 0.50000 2 536 . 51 LEU HD2 H 0.69300 0.20000 2 537 . 52 LEU H H 9.05600 0.20000 1 538 . 52 LEU N N 123.16000 0.50000 1 539 . 52 LEU CA C 52.90000 0.50000 1 540 . 52 LEU HA H 5.41900 0.20000 1 541 . 52 LEU C C 175.49001 0.50000 1 542 . 52 LEU CB C 44.10000 0.50000 1 543 . 52 LEU HB2 H 1.66600 0.20000 2 544 . 52 LEU HB3 H 1.20800 0.20000 2 545 . 52 LEU CG C 28.00000 0.50000 1 546 . 52 LEU HG H 1.60200 0.20000 1 547 . 52 LEU CD1 C 25.50000 0.50000 2 548 . 52 LEU HD1 H 0.77800 0.20000 2 549 . 52 LEU CD2 C 26.30000 0.50000 2 550 . 52 LEU HD2 H 0.83600 0.20000 2 551 . 53 GLN H H 9.56300 0.20000 1 552 . 53 GLN N N 124.73000 0.50000 1 553 . 53 GLN CA C 54.40000 0.50000 1 554 . 53 GLN HA H 3.85500 0.20000 1 555 . 53 GLN C C 175.17999 0.50000 1 556 . 53 GLN CB C 29.60000 0.50000 1 557 . 53 GLN HB2 H 1.93600 0.20000 2 558 . 53 GLN HB3 H 1.89400 0.20000 2 559 . 53 GLN HG2 H 1.45000 0.20000 2 560 . 53 GLN HG3 H 1.17500 0.20000 2 561 . 53 GLN CD C 177.89999 0.50000 1 562 . 53 GLN NE2 N 106.10000 0.50000 1 563 . 53 GLN HE21 H 7.08600 0.20000 2 564 . 53 GLN HE22 H 7.14500 0.20000 2 565 . 54 ILE H H 8.70500 0.20000 1 566 . 54 ILE N N 127.70000 0.50000 1 567 . 54 ILE CA C 61.20000 0.50000 1 568 . 54 ILE HA H 3.98000 0.20000 1 569 . 54 ILE C C 175.00000 0.50000 1 570 . 54 ILE HB H 1.80300 0.20000 1 571 . 54 ILE HG12 H 1.47100 0.20000 2 572 . 54 ILE HG13 H 0.97300 0.20000 2 573 . 54 ILE CG2 C 17.50000 0.50000 1 574 . 54 ILE HG2 H 0.88400 0.20000 1 575 . 54 ILE CD1 C 12.60000 0.50000 1 576 . 54 ILE HD1 H 0.78700 0.20000 1 577 . 55 LEU H H 8.20700 0.20000 1 578 . 55 LEU N N 127.22000 0.50000 1 579 . 55 LEU CA C 53.90000 0.50000 1 580 . 55 LEU HA H 4.51500 0.20000 1 581 . 55 LEU C C 177.05000 0.50000 1 582 . 55 LEU CB C 42.00000 0.50000 1 583 . 55 LEU HB2 H 1.65400 0.20000 2 584 . 55 LEU HB3 H 1.56000 0.20000 2 585 . 55 LEU HG H 1.47000 0.20000 1 586 . 55 LEU HD1 H 0.65200 0.20000 2 587 . 55 LEU HD2 H 0.77800 0.20000 2 588 . 56 SER H H 8.21800 0.20000 1 589 . 56 SER N N 112.61000 0.50000 1 590 . 56 SER CA C 58.10000 0.50000 1 591 . 56 SER HA H 4.41600 0.20000 1 592 . 56 SER C C 173.92000 0.50000 1 593 . 56 SER CB C 63.80000 0.50000 1 594 . 56 SER HB2 H 4.03400 0.20000 2 595 . 56 SER HB3 H 3.98000 0.20000 2 596 . 57 ASP H H 8.75000 0.20000 1 597 . 57 ASP N N 118.05000 0.50000 1 598 . 57 ASP CA C 55.50000 0.50000 1 599 . 57 ASP HA H 4.34900 0.20000 1 600 . 57 ASP C C 175.49001 0.50000 1 601 . 57 ASP CB C 39.40000 0.50000 1 602 . 57 ASP HB2 H 2.71000 0.20000 1 603 . 57 ASP HB3 H 2.50900 0.20000 1 604 . 58 ASP H H 8.33600 0.20000 1 605 . 58 ASP N N 113.31000 0.50000 1 606 . 58 ASP CA C 54.30000 0.50000 1 607 . 58 ASP HA H 4.49000 0.20000 1 608 . 58 ASP C C 175.49001 0.50000 1 609 . 58 ASP CB C 40.40000 0.50000 1 610 . 58 ASP HB2 H 2.79800 0.20000 2 611 . 58 ASP HB3 H 2.72200 0.20000 2 612 . 59 ARG H H 7.34700 0.20000 1 613 . 59 ARG N N 119.25000 0.50000 1 614 . 59 ARG CA C 55.80000 0.50000 1 615 . 59 ARG HA H 4.51900 0.20000 1 616 . 59 ARG C C 174.46001 0.50000 1 617 . 59 ARG CB C 32.20000 0.50000 1 618 . 59 ARG HB2 H 1.82500 0.20000 2 619 . 59 ARG HB3 H 1.65300 0.20000 2 620 . 59 ARG CG C 27.50000 0.50000 1 621 . 59 ARG HG2 H 1.65600 0.20000 2 622 . 59 ARG HG3 H 1.56000 0.20000 2 623 . 59 ARG CD C 43.30000 0.50000 1 624 . 59 ARG HD2 H 3.23300 0.20000 2 625 . 59 ARG HD3 H 3.17500 0.20000 2 626 . 59 ARG HE H 7.23000 0.20000 1 627 . 60 LYS H H 8.42200 0.20000 1 628 . 60 LYS N N 120.63000 0.50000 1 629 . 60 LYS CA C 53.90000 0.50000 1 630 . 60 LYS HA H 5.20900 0.20000 1 631 . 60 LYS C C 175.24001 0.50000 1 632 . 60 LYS CB C 35.80000 0.50000 1 633 . 60 LYS HB2 H 1.66400 0.20000 2 634 . 60 LYS HB3 H 1.54600 0.20000 2 635 . 60 LYS CG C 25.60000 0.50000 1 636 . 60 LYS HG2 H 1.29700 0.20000 2 637 . 60 LYS CD C 28.90000 0.50000 1 638 . 60 LYS HD2 H 1.54000 0.20000 2 639 . 60 LYS HD3 H 1.47100 0.20000 2 640 . 60 LYS CE C 41.40000 0.50000 1 641 . 60 LYS HE2 H 2.94900 0.20000 2 642 . 60 LYS HE3 H 2.84100 0.20000 2 643 . 61 LEU H H 9.17400 0.20000 1 644 . 61 LEU N N 125.33000 0.50000 1 645 . 61 LEU CA C 52.90000 0.50000 1 646 . 61 LEU HA H 4.68600 0.20000 1 647 . 61 LEU C C 174.98000 0.50000 1 648 . 61 LEU CB C 45.10000 0.50000 1 649 . 61 LEU HB2 H 1.86600 0.20000 2 650 . 61 LEU HB3 H 1.37300 0.20000 2 651 . 61 LEU CG C 27.20000 0.50000 1 652 . 61 LEU HG H 1.45300 0.20000 1 653 . 61 LEU CD1 C 25.80000 0.50000 2 654 . 61 LEU HD1 H 0.99200 0.20000 2 655 . 61 LEU CD2 C 23.70000 0.50000 2 656 . 61 LEU HD2 H 1.00100 0.20000 2 657 . 62 LYS H H 8.91400 0.20000 1 658 . 62 LYS N N 127.93000 0.50000 1 659 . 62 LYS CA C 56.50000 0.50000 1 660 . 62 LYS HA H 4.45200 0.20000 1 661 . 62 LYS C C 175.75000 0.50000 1 662 . 62 LYS CB C 32.20000 0.50000 1 663 . 62 LYS HB2 H 1.77600 0.20000 2 664 . 62 LYS HB3 H 1.70800 0.20000 2 665 . 62 LYS CG C 25.20000 0.50000 1 666 . 62 LYS HG2 H 1.32100 0.20000 2 667 . 62 LYS HG3 H 1.22000 0.20000 2 668 . 62 LYS CD C 28.90000 0.50000 1 669 . 62 LYS HD2 H 1.70200 0.20000 2 670 . 62 LYS HD3 H 1.58700 0.20000 2 671 . 62 LYS CE C 41.40000 0.50000 1 672 . 62 LYS HE2 H 2.99600 0.20000 2 673 . 62 LYS HE3 H 2.96100 0.20000 2 674 . 63 ILE H H 8.71000 0.20000 1 675 . 63 ILE N N 128.89000 0.50000 1 676 . 63 ILE CA C 55.10000 0.50000 1 677 . 63 ILE HA H 4.52300 0.20000 1 678 . 63 ILE HB H 2.38100 0.20000 2 679 . 63 ILE CG1 C 31.30000 0.50000 1 680 . 63 ILE HG12 H 1.96500 0.20000 2 681 . 63 ILE HG13 H 1.34100 0.20000 2 682 . 63 ILE CG2 C 17.10000 0.50000 1 683 . 63 ILE HG2 H 0.99400 0.20000 1 684 . 63 ILE HD1 H 0.84200 0.20000 1 685 . 64 PRO CA C 63.20000 0.50000 1 686 . 64 PRO HA H 4.34800 0.20000 1 687 . 64 PRO C C 176.53000 0.50000 1 688 . 64 PRO CB C 32.20000 0.50000 1 689 . 64 PRO HB2 H 2.51100 0.20000 2 690 . 64 PRO HB3 H 1.95900 0.20000 2 691 . 64 PRO HG2 H 2.16300 0.20000 2 692 . 64 PRO HG3 H 2.03900 0.20000 2 693 . 64 PRO CD C 51.20000 0.50000 1 694 . 64 PRO HD2 H 3.33400 0.20000 2 695 . 65 GLU H H 8.67400 0.20000 1 696 . 65 GLU N N 118.73000 0.50000 1 697 . 65 GLU CA C 59.10000 0.50000 1 698 . 65 GLU HA H 4.00500 0.20000 1 699 . 65 GLU C C 176.27000 0.50000 1 700 . 65 GLU CB C 29.60000 0.50000 1 701 . 65 GLU HB2 H 2.12500 0.20000 2 702 . 65 GLU HB3 H 2.06200 0.20000 2 703 . 65 GLU CG C 36.50000 0.50000 1 704 . 65 GLU HG2 H 2.44000 0.20000 2 705 . 65 GLU HG3 H 2.38500 0.20000 2 706 . 66 ASN H H 8.37200 0.20000 1 707 . 66 ASN N N 113.90000 0.50000 1 708 . 66 ASN CA C 51.90000 0.50000 1 709 . 66 ASN HA H 4.90700 0.20000 1 710 . 66 ASN C C 174.58000 0.50000 1 711 . 66 ASN CB C 38.40000 0.50000 1 712 . 66 ASN HB2 H 2.90500 0.20000 2 713 . 66 ASN CG C 177.82001 0.50000 1 714 . 66 ASN ND2 N 111.70000 0.50000 1 715 . 66 ASN HD21 H 6.91000 0.20000 2 716 . 66 ASN HD22 H 7.61900 0.20000 2 717 . 67 ALA H H 7.71100 0.20000 1 718 . 67 ALA N N 120.52000 0.50000 1 719 . 67 ALA CA C 51.30000 0.50000 1 720 . 67 ALA HA H 4.43800 0.20000 1 721 . 67 ALA CB C 20.80000 0.50000 1 722 . 67 ALA HB H 1.40300 0.20000 1 723 . 68 ASN H H 8.79500 0.20000 1 724 . 68 ASN N N 119.16000 0.50000 1 725 . 68 ASN CA C 53.40000 0.50000 1 726 . 68 ASN HA H 4.86200 0.20000 1 727 . 68 ASN C C 175.24001 0.50000 1 728 . 68 ASN CB C 37.90000 0.50000 1 729 . 68 ASN HB2 H 2.87500 0.20000 2 730 . 68 ASN CG C 175.24001 0.50000 1 731 . 68 ASN ND2 N 112.10000 0.50000 1 732 . 68 ASN HD21 H 7.13200 0.20000 2 733 . 68 ASN HD22 H 7.43400 0.20000 2 734 . 69 VAL H H 7.54100 0.20000 1 735 . 69 VAL N N 126.82000 0.50000 1 736 . 69 VAL CA C 67.40000 0.50000 1 737 . 69 VAL HA H 3.32100 0.20000 1 738 . 69 VAL C C 174.72000 0.50000 1 739 . 69 VAL HB H 1.87500 0.20000 1 740 . 69 VAL CG1 C 20.90000 0.50000 1 741 . 69 VAL HG1 H 0.73000 0.20000 1 742 . 69 VAL HG2 H 0.80000 0.20000 1 743 . 70 PHE H H 9.61500 0.20000 1 744 . 70 PHE N N 119.20000 0.50000 1 745 . 70 PHE CA C 60.70000 0.50000 1 746 . 70 PHE HA H 3.83400 0.20000 1 747 . 70 PHE C C 176.00999 0.50000 1 748 . 70 PHE CB C 39.90000 0.50000 1 749 . 70 PHE HB2 H 2.86600 0.20000 1 750 . 70 PHE HB3 H 2.56800 0.20000 1 751 . 70 PHE HD1 H 6.40500 0.20000 3 752 . 70 PHE CE1 C 132.80000 0.50000 1 753 . 70 PHE HE1 H 6.98000 0.20000 3 754 . 70 PHE CE2 C 132.80000 0.50000 1 755 . 70 PHE HZ H 7.10200 0.20000 1 756 . 71 TYR H H 7.54500 0.20000 1 757 . 71 TYR N N 113.09000 0.50000 1 758 . 71 TYR CA C 58.60000 0.50000 1 759 . 71 TYR HA H 4.51300 0.20000 1 760 . 71 TYR C C 176.27000 0.50000 1 761 . 71 TYR CB C 38.80000 0.50000 1 762 . 71 TYR HB2 H 3.33200 0.20000 1 763 . 71 TYR HB3 H 2.88700 0.20000 1 764 . 71 TYR CD1 C 132.80000 0.50000 1 765 . 71 TYR HD1 H 7.23800 0.20000 3 766 . 71 TYR CD2 C 132.80000 0.50000 1 767 . 71 TYR CE1 C 118.00000 0.50000 1 768 . 71 TYR HE1 H 7.03000 0.20000 3 769 . 71 TYR CE2 C 118.00000 0.50000 1 770 . 72 ALA H H 8.05500 0.20000 1 771 . 72 ALA N N 121.21000 0.50000 1 772 . 72 ALA CA C 52.90000 0.50000 1 773 . 72 ALA HA H 4.37800 0.20000 1 774 . 72 ALA C C 178.08000 0.50000 1 775 . 72 ALA CB C 20.20000 0.50000 1 776 . 72 ALA HB H 1.50300 0.20000 1 777 . 73 MET H H 7.85700 0.20000 1 778 . 73 MET N N 114.80000 0.50000 1 779 . 73 MET CA C 55.50000 0.50000 1 780 . 73 MET HA H 4.23400 0.20000 1 781 . 73 MET C C 173.67999 0.50000 1 782 . 73 MET HB2 H 2.19800 0.20000 2 783 . 73 MET HB3 H 1.85900 0.20000 2 784 . 73 MET HG2 H 2.62100 0.20000 2 785 . 73 MET HE H 1.38000 0.20000 1 786 . 74 ASN H H 9.62700 0.20000 1 787 . 74 ASN N N 120.31000 0.50000 1 788 . 74 ASN CA C 52.20000 0.50000 1 789 . 74 ASN HA H 4.76000 0.20000 1 790 . 74 ASN CB C 38.40000 0.50000 1 791 . 74 ASN HB2 H 2.71200 0.20000 2 792 . 74 ASN HB3 H 2.54600 0.20000 2 793 . 74 ASN CG C 176.28000 0.50000 1 794 . 74 ASN ND2 N 111.90000 0.50000 1 795 . 74 ASN HD21 H 7.00100 0.20000 2 796 . 74 ASN HD22 H 7.29100 0.20000 2 797 . 75 SER H H 8.74600 0.20000 1 798 . 75 SER N N 119.16000 0.50000 1 799 . 75 SER CA C 59.60000 0.50000 1 800 . 75 SER HA H 4.41800 0.20000 1 801 . 75 SER C C 175.22000 0.50000 1 802 . 75 SER CB C 62.70000 0.50000 1 803 . 75 SER HB2 H 4.04100 0.20000 2 804 . 75 SER HB3 H 3.91900 0.20000 2 805 . 76 THR H H 8.17500 0.20000 1 806 . 76 THR N N 113.12000 0.50000 1 807 . 76 THR CA C 61.20000 0.50000 1 808 . 76 THR HA H 4.50700 0.20000 1 809 . 76 THR C C 173.42000 0.50000 1 810 . 76 THR CB C 68.90000 0.50000 1 811 . 76 THR HB H 4.39000 0.20000 1 812 . 76 THR CG2 C 21.40000 0.50000 1 813 . 76 THR HG2 H 1.18200 0.20000 1 814 . 77 ALA H H 7.48400 0.20000 1 815 . 77 ALA N N 125.15000 0.50000 1 816 . 77 ALA CA C 50.80000 0.50000 1 817 . 77 ALA HA H 4.44000 0.20000 1 818 . 77 ALA C C 175.49001 0.50000 1 819 . 77 ALA CB C 19.80000 0.50000 1 820 . 77 ALA HB H 1.39000 0.20000 1 821 . 78 ASN H H 8.03900 0.20000 1 822 . 78 ASN N N 115.59000 0.50000 1 823 . 78 ASN CA C 52.90000 0.50000 1 824 . 78 ASN HA H 4.48700 0.20000 1 825 . 78 ASN C C 175.75000 0.50000 1 826 . 78 ASN CB C 38.40000 0.50000 1 827 . 78 ASN HB2 H 2.75300 0.20000 2 828 . 78 ASN HB3 H 2.69600 0.20000 2 829 . 78 ASN CG C 176.78999 0.50000 1 830 . 78 ASN ND2 N 113.20000 0.50000 1 831 . 78 ASN HD21 H 6.90900 0.20000 2 832 . 78 ASN HD22 H 7.64400 0.20000 2 833 . 79 TYR H H 8.52600 0.20000 1 834 . 79 TYR N N 124.35000 0.50000 1 835 . 79 TYR CA C 55.00000 0.50000 1 836 . 79 TYR HA H 4.75300 0.20000 1 837 . 79 TYR C C 173.42000 0.50000 1 838 . 79 TYR CB C 35.30000 0.50000 1 839 . 79 TYR HB2 H 3.53700 0.20000 2 840 . 79 TYR HB3 H 3.19200 0.20000 2 841 . 79 TYR CD1 C 132.80000 0.50000 1 842 . 79 TYR HD1 H 7.15600 0.20000 3 843 . 79 TYR CD2 C 132.80000 0.50000 1 844 . 79 TYR CE1 C 118.20000 0.50000 1 845 . 79 TYR HE1 H 6.82900 0.20000 3 846 . 79 TYR CE2 C 118.20000 0.50000 1 847 . 80 ASP H H 7.78300 0.20000 1 848 . 80 ASP N N 120.46000 0.50000 1 849 . 80 ASP CA C 53.40000 0.50000 1 850 . 80 ASP HA H 5.50900 0.20000 1 851 . 80 ASP C C 174.46001 0.50000 1 852 . 80 ASP CB C 42.50000 0.50000 1 853 . 80 ASP HB2 H 2.63500 0.20000 1 854 . 80 ASP HB3 H 2.48600 0.20000 1 855 . 81 PHE H H 9.49300 0.20000 1 856 . 81 PHE N N 119.64000 0.50000 1 857 . 81 PHE CA C 55.50000 0.50000 1 858 . 81 PHE HA H 5.70400 0.20000 1 859 . 81 PHE C C 174.98000 0.50000 1 860 . 81 PHE CB C 44.10000 0.50000 1 861 . 81 PHE HB2 H 3.06200 0.20000 1 862 . 81 PHE HB3 H 2.89500 0.20000 1 863 . 81 PHE CD1 C 132.80000 0.50000 1 864 . 81 PHE HD2 H 7.17400 0.20000 3 865 . 81 PHE CD2 C 132.80000 0.50000 1 866 . 81 PHE CE1 C 132.80000 0.50000 1 867 . 81 PHE HE2 H 6.96300 0.20000 3 868 . 81 PHE CE2 C 132.80000 0.50000 1 869 . 81 PHE HZ H 7.13900 0.20000 1 870 . 82 VAL H H 9.76000 0.20000 1 871 . 82 VAL N N 118.43000 0.50000 1 872 . 82 VAL CA C 59.10000 0.50000 1 873 . 82 VAL HA H 5.17200 0.20000 1 874 . 82 VAL C C 173.67999 0.50000 1 875 . 82 VAL CB C 35.80000 0.50000 1 876 . 82 VAL HB H 1.84300 0.20000 1 877 . 82 VAL HG1 H 0.86500 0.20000 1 878 . 82 VAL CG2 C 20.90000 0.50000 1 879 . 82 VAL HG2 H 0.87600 0.20000 1 880 . 83 LEU H H 8.44300 0.20000 1 881 . 83 LEU N N 125.33000 0.50000 1 882 . 83 LEU CA C 52.60000 0.50000 1 883 . 83 LEU HA H 5.20000 0.20000 1 884 . 83 LEU C C 174.72000 0.50000 1 885 . 83 LEU CB C 43.60000 0.50000 1 886 . 83 LEU HB2 H 1.54600 0.20000 2 887 . 83 LEU HB3 H 1.19000 0.20000 2 888 . 83 LEU CG C 26.70000 0.50000 1 889 . 83 LEU HG H 1.41300 0.20000 1 890 . 83 LEU CD1 C 25.60000 0.50000 1 891 . 83 LEU HD1 H 0.50400 0.20000 2 892 . 83 LEU CD2 C 25.60000 0.50000 1 893 . 83 LEU HD2 H 0.65100 0.20000 2 894 . 84 LYS H H 9.03600 0.20000 1 895 . 84 LYS N N 126.04000 0.50000 1 896 . 84 LYS CA C 53.90000 0.50000 1 897 . 84 LYS HA H 4.80200 0.20000 1 898 . 84 LYS C C 174.46001 0.50000 1 899 . 84 LYS CB C 36.80000 0.50000 1 900 . 84 LYS HB2 H 1.77400 0.20000 2 901 . 84 LYS HB3 H 1.52800 0.20000 2 902 . 84 LYS CG C 24.20000 0.50000 1 903 . 84 LYS HG2 H 1.42100 0.20000 2 904 . 84 LYS CD C 28.50000 0.50000 1 905 . 84 LYS HD2 H 1.63900 0.20000 2 906 . 84 LYS CE C 41.40000 0.50000 1 907 . 84 LYS HE2 H 2.99400 0.20000 2 908 . 85 LYS H H 9.01600 0.20000 1 909 . 85 LYS N N 128.12000 0.50000 1 910 . 85 LYS CA C 57.00000 0.50000 1 911 . 85 LYS HA H 3.69800 0.20000 1 912 . 85 LYS C C 177.05000 0.50000 1 913 . 85 LYS CB C 32.20000 0.50000 1 914 . 85 LYS HB2 H 1.66700 0.20000 2 915 . 85 LYS HB3 H 1.45600 0.20000 2 916 . 85 LYS CG C 25.60000 0.50000 1 917 . 85 LYS HG2 H 1.18200 0.20000 2 918 . 85 LYS HG3 H 0.96600 0.20000 2 919 . 85 LYS CD C 28.90000 0.50000 1 920 . 85 LYS HD2 H 1.52900 0.20000 2 921 . 85 LYS HD3 H 1.48300 0.20000 2 922 . 85 LYS CE C 41.80000 0.50000 1 923 . 85 LYS HE2 H 2.91800 0.20000 2 924 . 86 ARG H H 8.58000 0.20000 1 925 . 86 ARG N N 125.90000 0.50000 1 926 . 86 ARG CA C 57.00000 0.50000 1 927 . 86 ARG HA H 4.10700 0.20000 1 928 . 86 ARG C C 175.75000 0.50000 1 929 . 86 ARG CB C 30.60000 0.50000 1 930 . 86 ARG HB2 H 1.74400 0.20000 2 931 . 86 ARG HB3 H 1.54000 0.20000 2 932 . 86 ARG CG C 27.50000 0.50000 1 933 . 86 ARG HG2 H 1.49700 0.20000 2 934 . 86 ARG HG3 H 1.36800 0.20000 2 935 . 86 ARG CD C 43.40000 0.50000 1 936 . 86 ARG HD2 H 3.17100 0.20000 2 937 . 86 ARG HE H 6.89500 0.20000 1 938 . 87 THR H H 7.76500 0.20000 1 939 . 87 THR N N 120.10000 0.50000 1 940 . 87 THR CA C 62.60000 0.50000 1 941 . 87 THR HA H 4.12000 0.20000 1 942 . 87 THR CB C 70.90000 0.50000 1 943 . 87 THR HB H 4.21500 0.20000 1 944 . 87 THR CG2 C 21.80000 0.50000 1 945 . 87 THR HG2 H 1.11700 0.20000 1 stop_ save_