data_15482 save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of R. sphaeroides protein RSP_1027: Northeast Structural Genomics Consortium Target RhR95. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexander . . 2 Sukumaran Dinesh . . 3 Zhang Qi . . 4 Parish David . . 5 Xu Duanxiang . . 6 Wang Huang . . 7 Janjua Haleema . . 8 Owens Leah . . 9 Xiao Rong . . 10 Liu Jinfeng . . 11 Baran Michael C. . 12 Swapna Gurla "V. T." . 13 Acton Thomas B. . 14 Rost Burkhard . . 15 Montelione Gaetano T. . 16 Szyperski Thomas . . stop_ _BMRB_accession_number 15482 _BMRB_flat_file_name bmr15482.str _Entry_type new _Submission_date 2007-09-21 _Accession_date 2007-09-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 463 "13C chemical shifts" 296 "15N chemical shifts" 80 stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution NMR Structure of R. sphaeroides protein RHOS4_26430: Northeast Structural Genomics Consortium Target RhR95 ; _Citation_status "in preparation" _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexander . . 2 Montelione Gaetano T. . 3 Szyperski Thomas . . stop_ _Journal_abbreviation "Proteins: Struct. Funct. Genet." _Journal_volume ? _Journal_issue ? _Journal_CSD ? _Page_first ? _Page_last ? _Year ? save_ save_assembly _Saveframe_category molecular_system _Mol_system_name rhr95 loop_ _Mol_system_component_name _Mol_label protein $rhr95_protein stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ save_rhr95_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rhr95_protein _Mol_thiol_state "all free" _Residue_count 80 _Mol_residue_sequence ; MRRQPKTRQESARMSIEAPE TVVVSTWKVACDGGEGALGH PRVWLSIPHETGFVECGYCD RRYIHESFAAAKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 ARG 4 GLN 5 PRO 6 LYS 7 THR 8 ARG 9 GLN 10 GLU 11 SER 12 ALA 13 ARG 14 MET 15 SER 16 ILE 17 GLU 18 ALA 19 PRO 20 GLU 21 THR 22 VAL 23 VAL 24 VAL 25 SER 26 THR 27 TRP 28 LYS 29 VAL 30 ALA 31 CYS 32 ASP 33 GLY 34 GLY 35 GLU 36 GLY 37 ALA 38 LEU 39 GLY 40 HIS 41 PRO 42 ARG 43 VAL 44 TRP 45 LEU 46 SER 47 ILE 48 PRO 49 HIS 50 GLU 51 THR 52 GLY 53 PHE 54 VAL 55 GLU 56 CYS 57 GLY 58 TYR 59 CYS 60 ASP 61 ARG 62 ARG 63 TYR 64 ILE 65 HIS 66 GLU 67 SER 68 PHE 69 ALA 70 ALA 71 ALA 72 LYS 73 LEU 74 GLU 75 HIS 76 HIS 77 HIS 78 HIS 79 HIS 80 HIS stop_ loop_ _Database_name _Database_accession_code UNP Q3IZ23 stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $rhr95_protein "Rhodobacter sphaeroides" 1063 Bacteria ? Rhodobacter sphaeroides RHOS4_26430 stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $rhr95_protein "recombinant technology" ? Escherichia coli "BL21(DE3)+ Magic" "pET 21-23C" stop_ save_ save_NC _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rhr95_protein 0.7 mM "[U-100% 13C; U-100% 15N]" "calcium chloride" 5 mM "natural abundance" "sodium chloride" 100 mM "natural abundance" "ammonium acetate" 20 mM "natural abundance" DTT 10 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" H2O 95 % ? D2O 5 % ? stop_ save_ save_NC5 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rhr95_protein 0.7 mM "[U-5% 13C; U-100% 15N]" "calcium chloride" 5 mM "natural abundance" "sodium chloride" 100 mM "natural abundance" "ammonium acetate" 20 mM "natural abundance" DTT 10 mM "natural abundance" "sodium azide" 0.02 % "natural abundance" H2O 95 % ? D2O 5 % ? stop_ save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1B loop_ _Vendor _Address _Electronic_address Varian ? ? stop_ loop_ _Task collection stop_ save_ save_PROSA _Saveframe_category software _Name PROSA _Version 6.0.2 loop_ _Vendor _Address _Electronic_address Guntert ? ? stop_ loop_ _Task processing stop_ save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address Keller ? ? stop_ loop_ _Task "data analysis" "peak picking" "chemical shift assignment" stop_ save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 1.15.1 loop_ _Vendor _Address _Electronic_address "Zimmerman, Moseley, Kulikowski and Montelione" ? ? stop_ loop_ _Task "chemical shift assignment" stop_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1.1 loop_ _Vendor _Address _Electronic_address "Huang, Tejero, Powers and Montelione" ? ? stop_ loop_ _Task "structure solution" stop_ save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address "Guntert, Mumenthaler and Wuthrich" ? ? stop_ loop_ _Task "structure solution" stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address "Brunger, Adams, Clore, Gros, Nilges and Read" ? ? stop_ loop_ _Task "geometry optimization" stop_ save_ save_PSVS _Saveframe_category software _Name PSVS loop_ _Vendor _Address _Electronic_address "Bhattacharya and Montelione" ? ? stop_ loop_ _Task "structure validation" stop_ save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.12 loop_ _Vendor _Address _Electronic_address "Bartels et al." ? ? stop_ loop_ _Task "data analysis" stop_ save_ save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $NC save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC aliphatic" _Sample_label $NC save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $NC save_ save_(4,3)D_GFT_CABCA(CO)NHN_4 _Saveframe_category NMR_applied_experiment _Experiment_name "(4,3)D GFT CABCA(CO)NHN" _Sample_label $NC save_ save_(4,3)D_GFT_HNNCABCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name "(4,3)D GFT HNNCABCA" _Sample_label $NC save_ save_(4,3)D_GFT_HABCABCA(CO)NHN_6 _Saveframe_category NMR_applied_experiment _Experiment_name "(4,3)D GFT HABCABCA(CO)NHN" _Sample_label $NC save_ save_(4,3)D_GFT_HCCH-COSY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name "(4,3)D GFT HCCH-COSY aliphatic" _Sample_label $NC save_ save_(4,3)D_GFT_HCCH-COSY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name "(4,3)D GFT HCCH-COSY aromatic" _Sample_label $NC save_ save_2D_1H-15N_long-range_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N long-range HSQC" _Sample_label $NC save_ save_2D_1H-13C_ct-HSQC_28ms_10 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C ct-HSQC 28ms" _Sample_label $NC5 save_ save_3D_1H-15N/13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-15N/13C NOESY" _Sample_label $NC save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC aromatic" _Sample_label $NC save_ save_2D_1H-13C_ct-HSQC_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C ct-HSQC aliphatic" _Sample_label $NC save_ save_2D_1H-13C_ct-HSQC_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C ct-HSQC aromatic" _Sample_label $NC save_ save_3D_(H)CCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name "3D (H)CCH-TOCSY" _Sample_label $NC save_ save_2D_1H-13C_ct-HSQC_56ms_16 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C ct-HSQC 56ms" _Sample_label $NC5 save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 ? K pH 5.5 ? pH pressure 1 ? atm "ionic strength" 135 ? mM stop_ save_ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 0.00 n/a indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.00 n/a indirect ? ? ? 0.101329118 stop_ save_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name protein 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 3 3 ARG H H 8.568 0.02 1 2 3 3 ARG HA H 4.321 0.02 1 3 3 3 ARG HB2 H 1.803 0.02 2 4 3 3 ARG HB3 H 1.803 0.02 2 5 3 3 ARG HG2 H 1.597 0.02 2 6 3 3 ARG HG3 H 1.597 0.02 2 7 3 3 ARG C C 175.880 0.2 1 8 3 3 ARG CA C 55.942 0.2 1 9 3 3 ARG CB C 30.941 0.2 1 10 3 3 ARG CG C 27.165 0.2 1 11 3 3 ARG N N 123.701 0.2 1 12 4 4 GLN H H 8.526 0.02 1 13 4 4 GLN HA H 4.612 0.02 1 14 4 4 GLN HB2 H 2.080 0.02 2 15 4 4 GLN HB3 H 1.920 0.02 2 16 4 4 GLN HG2 H 2.383 0.02 2 17 4 4 GLN HG3 H 2.383 0.02 2 18 4 4 GLN CA C 53.494 0.2 1 19 4 4 GLN CB C 28.955 0.2 1 20 4 4 GLN CG C 33.366 0.2 1 21 4 4 GLN N N 123.334 0.2 1 22 5 5 PRO HA H 4.412 0.02 1 23 5 5 PRO HB2 H 1.902 0.02 2 24 5 5 PRO HB3 H 2.272 0.02 2 25 5 5 PRO HD2 H 3.784 0.02 2 26 5 5 PRO HD3 H 3.664 0.02 2 27 5 5 PRO HG2 H 1.992 0.02 2 28 5 5 PRO HG3 H 1.992 0.02 2 29 5 5 PRO C C 176.617 0.2 1 30 5 5 PRO CA C 62.960 0.2 1 31 5 5 PRO CB C 32.143 0.2 1 32 5 5 PRO CD C 50.587 0.2 1 33 5 5 PRO CG C 27.309 0.2 1 34 6 6 LYS H H 8.514 0.02 1 35 6 6 LYS HA H 4.334 0.02 1 36 6 6 LYS HB2 H 1.760 0.02 2 37 6 6 LYS HB3 H 1.837 0.02 2 38 6 6 LYS HD2 H 1.675 0.02 2 39 6 6 LYS HD3 H 1.675 0.02 2 40 6 6 LYS HE2 H 2.988 0.02 2 41 6 6 LYS HE3 H 2.988 0.02 2 42 6 6 LYS HG2 H 1.473 0.02 2 43 6 6 LYS HG3 H 1.473 0.02 2 44 6 6 LYS C C 176.898 0.2 1 45 6 6 LYS CA C 56.507 0.2 1 46 6 6 LYS CB C 32.942 0.2 1 47 6 6 LYS CD C 29.029 0.2 1 48 6 6 LYS CE C 42.024 0.2 1 49 6 6 LYS CG C 24.838 0.2 1 50 6 6 LYS N N 121.618 0.2 1 51 7 7 THR H H 8.145 0.02 1 52 7 7 THR HA H 4.343 0.02 1 53 7 7 THR HB H 4.249 0.02 1 54 7 7 THR HG2 H 1.201 0.02 1 55 7 7 THR C C 174.536 0.2 1 56 7 7 THR CA C 61.446 0.2 1 57 7 7 THR CB C 70.125 0.2 1 58 7 7 THR CG2 C 21.645 0.2 1 59 7 7 THR N N 114.735 0.2 1 60 8 8 ARG H H 8.487 0.02 1 61 8 8 ARG C C 176.226 0.2 1 62 8 8 ARG N N 123.098 0.2 1 63 9 9 GLN H H 8.372 0.02 1 64 9 9 GLN HA H 4.615 0.02 1 65 9 9 GLN C C 173.691 0.2 1 66 9 9 GLN CA C 55.505 0.2 1 67 9 9 GLN CB C 29.632 0.2 1 68 9 9 GLN N N 119.485 0.2 1 69 10 10 GLU H H 8.282 0.02 1 70 10 10 GLU HA H 4.253 0.02 1 71 10 10 GLU HB2 H 2.053 0.02 2 72 10 10 GLU HB3 H 1.974 0.02 2 73 10 10 GLU HG2 H 2.262 0.02 2 74 10 10 GLU HG3 H 2.262 0.02 2 75 10 10 GLU C C 176.812 0.2 1 76 10 10 GLU CA C 56.916 0.2 1 77 10 10 GLU CB C 30.116 0.2 1 78 10 10 GLU CG C 36.182 0.2 1 79 10 10 GLU N N 125.387 0.2 1 80 11 11 SER H H 8.312 0.02 1 81 11 11 SER HA H 4.379 0.02 1 82 11 11 SER HB2 H 3.879 0.02 2 83 11 11 SER HB3 H 3.879 0.02 2 84 11 11 SER C C 174.450 0.2 1 85 11 11 SER CA C 58.615 0.2 1 86 11 11 SER CB C 63.655 0.2 1 87 11 11 SER N N 116.329 0.2 1 88 12 12 ALA H H 8.267 0.02 1 89 12 12 ALA HA H 4.301 0.02 1 90 12 12 ALA HB H 1.393 0.02 1 91 12 12 ALA C C 177.743 0.2 1 92 12 12 ALA CA C 52.696 0.2 1 93 12 12 ALA CB C 19.021 0.2 1 94 12 12 ALA N N 125.428 0.2 1 95 13 13 ARG H H 8.191 0.02 1 96 13 13 ARG HA H 4.267 0.02 1 97 13 13 ARG HB2 H 1.837 0.02 2 98 13 13 ARG HB3 H 1.771 0.02 2 99 13 13 ARG HD2 H 3.188 0.02 2 100 13 13 ARG HD3 H 3.188 0.02 2 101 13 13 ARG HG2 H 1.618 0.02 2 102 13 13 ARG HG3 H 1.618 0.02 2 103 13 13 ARG C C 176.378 0.2 1 104 13 13 ARG CA C 56.223 0.2 1 105 13 13 ARG CB C 30.677 0.2 1 106 13 13 ARG CD C 43.243 0.2 1 107 13 13 ARG CG C 27.044 0.2 1 108 13 13 ARG N N 119.554 0.2 1 109 14 14 MET H H 8.481 0.02 1 110 14 14 MET HA H 4.490 0.02 1 111 14 14 MET HB2 H 2.263 0.02 2 112 14 14 MET HB3 H 2.156 0.02 2 113 14 14 MET C C 175.143 0.2 1 114 14 14 MET CA C 55.350 0.2 1 115 14 14 MET CB C 26.865 0.2 1 116 14 14 MET N N 120.340 0.2 1 117 15 15 SER H H 8.372 0.02 1 118 15 15 SER HA H 4.457 0.02 1 119 15 15 SER HB2 H 3.840 0.02 2 120 15 15 SER HB3 H 3.840 0.02 2 121 15 15 SER C C 174.406 0.2 1 122 15 15 SER CA C 58.163 0.2 1 123 15 15 SER CB C 63.694 0.2 1 124 15 15 SER N N 117.140 0.2 1 125 16 16 ILE H H 8.122 0.02 1 126 16 16 ILE HA H 4.185 0.02 1 127 16 16 ILE HB H 1.859 0.02 1 128 16 16 ILE HD1 H 0.832 0.02 1 129 16 16 ILE HG12 H 1.154 0.02 2 130 16 16 ILE HG13 H 1.411 0.02 2 131 16 16 ILE HG2 H 0.872 0.02 1 132 16 16 ILE C C 176.031 0.2 1 133 16 16 ILE CA C 61.119 0.2 1 134 16 16 ILE CB C 38.764 0.2 1 135 16 16 ILE CD1 C 13.086 0.2 1 136 16 16 ILE CG1 C 27.070 0.2 1 137 16 16 ILE CG2 C 17.539 0.2 1 138 16 16 ILE N N 121.734 0.2 1 139 17 17 GLU H H 8.347 0.02 1 140 17 17 GLU HA H 4.256 0.02 1 141 17 17 GLU HB2 H 1.981 0.02 2 142 17 17 GLU HB3 H 1.981 0.02 2 143 17 17 GLU HG2 H 2.235 0.02 2 144 17 17 GLU HG3 H 2.235 0.02 2 145 17 17 GLU C C 175.533 0.2 1 146 17 17 GLU CA C 56.184 0.2 1 147 17 17 GLU CB C 30.313 0.2 1 148 17 17 GLU CG C 36.145 0.2 1 149 17 17 GLU N N 124.298 0.2 1 150 18 18 ALA H H 8.299 0.02 1 151 18 18 ALA HA H 4.544 0.02 1 152 18 18 ALA HB H 1.289 0.02 1 153 18 18 ALA CA C 50.279 0.2 1 154 18 18 ALA CB C 18.257 0.2 1 155 18 18 ALA N N 126.317 0.2 1 156 19 19 PRO HA H 4.408 0.02 1 157 19 19 PRO HB2 H 1.759 0.02 2 158 19 19 PRO HB3 H 2.236 0.02 2 159 19 19 PRO HD2 H 3.720 0.02 2 160 19 19 PRO HD3 H 3.534 0.02 2 161 19 19 PRO HG2 H 1.912 0.02 2 162 19 19 PRO HG3 H 1.966 0.02 2 163 19 19 PRO C C 176.703 0.2 1 164 19 19 PRO CA C 62.926 0.2 1 165 19 19 PRO CB C 32.066 0.2 1 166 19 19 PRO CD C 50.340 0.2 1 167 19 19 PRO CG C 27.347 0.2 1 168 20 20 GLU H H 8.320 0.02 1 169 20 20 GLU HA H 4.219 0.02 1 170 20 20 GLU HB2 H 1.869 0.02 2 171 20 20 GLU HB3 H 1.869 0.02 2 172 20 20 GLU HG2 H 2.227 0.02 2 173 20 20 GLU HG3 H 2.227 0.02 2 174 20 20 GLU C C 175.316 0.2 1 175 20 20 GLU CA C 56.479 0.2 1 176 20 20 GLU CB C 30.268 0.2 1 177 20 20 GLU CG C 35.925 0.2 1 178 20 20 GLU N N 121.522 0.2 1 179 21 21 THR H H 8.234 0.02 1 180 21 21 THR HA H 4.898 0.02 1 181 21 21 THR HB H 3.854 0.02 1 182 21 21 THR HG2 H 0.964 0.02 1 183 21 21 THR C C 173.713 0.2 1 184 21 21 THR CA C 61.799 0.2 1 185 21 21 THR CB C 70.147 0.2 1 186 21 21 THR CG2 C 21.841 0.2 1 187 21 21 THR N N 119.720 0.2 1 188 22 22 VAL H H 8.874 0.02 1 189 22 22 VAL HA H 4.130 0.02 1 190 22 22 VAL HB H 1.799 0.02 1 191 22 22 VAL HG1 H 0.923 0.02 1 192 22 22 VAL HG2 H 0.624 0.02 1 193 22 22 VAL C C 174.298 0.2 1 194 22 22 VAL CA C 61.268 0.2 1 195 22 22 VAL CB C 34.253 0.2 1 196 22 22 VAL CG1 C 20.893 0.2 1 197 22 22 VAL CG2 C 20.232 0.2 1 198 22 22 VAL N N 129.267 0.2 1 199 23 23 VAL H H 8.524 0.02 1 200 23 23 VAL HA H 4.906 0.02 1 201 23 23 VAL HB H 1.872 0.02 1 202 23 23 VAL HG1 H 0.804 0.02 1 203 23 23 VAL HG2 H 0.832 0.02 1 204 23 23 VAL C C 176.812 0.2 1 205 23 23 VAL CA C 61.641 0.2 1 206 23 23 VAL CB C 31.601 0.2 1 207 23 23 VAL CG1 C 21.347 0.2 1 208 23 23 VAL CG2 C 21.350 0.2 1 209 23 23 VAL N N 128.128 0.2 1 210 24 24 VAL H H 8.786 0.02 1 211 24 24 VAL HA H 4.875 0.02 1 212 24 24 VAL HB H 2.238 0.02 1 213 24 24 VAL HG1 H 1.034 0.02 1 214 24 24 VAL HG2 H 0.710 0.02 1 215 24 24 VAL C C 174.926 0.2 1 216 24 24 VAL CA C 59.099 0.2 1 217 24 24 VAL CB C 35.658 0.2 1 218 24 24 VAL CG1 C 23.033 0.2 1 219 24 24 VAL CG2 C 18.432 0.2 1 220 24 24 VAL N N 119.910 0.2 1 221 25 25 SER H H 8.770 0.02 1 222 25 25 SER HA H 4.072 0.02 1 223 25 25 SER HB2 H 3.891 0.02 2 224 25 25 SER HB3 H 3.739 0.02 2 225 25 25 SER C C 174.124 0.2 1 226 25 25 SER CA C 57.209 0.2 1 227 25 25 SER CB C 63.791 0.2 1 228 25 25 SER N N 113.359 0.2 1 229 26 26 THR H H 6.985 0.02 1 230 26 26 THR HA H 4.720 0.02 1 231 26 26 THR HB H 4.613 0.02 1 232 26 26 THR HG2 H 1.251 0.02 1 233 26 26 THR C C 171.806 0.2 1 234 26 26 THR CA C 59.110 0.2 1 235 26 26 THR CB C 70.706 0.2 1 236 26 26 THR CG2 C 21.340 0.2 1 237 26 26 THR N N 111.927 0.2 1 238 27 27 TRP H H 8.395 0.02 1 239 27 27 TRP HA H 4.595 0.02 1 240 27 27 TRP HB2 H 2.937 0.02 1 241 27 27 TRP HB3 H 3.721 0.02 1 242 27 27 TRP HD1 H 7.332 0.02 1 243 27 27 TRP HE1 H 9.871 0.02 1 244 27 27 TRP HE3 H 7.357 0.02 1 245 27 27 TRP HH2 H 6.820 0.02 1 246 27 27 TRP HZ2 H 6.836 0.02 1 247 27 27 TRP HZ3 H 6.487 0.02 1 248 27 27 TRP C C 175.165 0.2 1 249 27 27 TRP CA C 57.497 0.2 1 250 27 27 TRP CB C 29.145 0.2 1 251 27 27 TRP CD1 C 126.816 0.2 1 252 27 27 TRP CE3 C 120.264 0.2 1 253 27 27 TRP CH2 C 123.120 0.2 1 254 27 27 TRP CZ2 C 113.371 0.2 1 255 27 27 TRP CZ3 C 120.722 0.2 1 256 27 27 TRP N N 117.300 0.2 1 257 27 27 TRP NE1 N 127.903 0.2 1 258 28 28 LYS H H 7.610 0.02 1 259 28 28 LYS HA H 5.363 0.02 1 260 28 28 LYS HB2 H 1.843 0.02 2 261 28 28 LYS HB3 H 1.843 0.02 2 262 28 28 LYS HD2 H 1.564 0.02 2 263 28 28 LYS HD3 H 1.564 0.02 2 264 28 28 LYS HE2 H 2.758 0.02 2 265 28 28 LYS HE3 H 2.703 0.02 2 266 28 28 LYS HG2 H 1.493 0.02 2 267 28 28 LYS HG3 H 1.493 0.02 2 268 28 28 LYS C C 175.663 0.2 1 269 28 28 LYS CA C 55.158 0.2 1 270 28 28 LYS CB C 35.097 0.2 1 271 28 28 LYS CD C 29.339 0.2 1 272 28 28 LYS CE C 41.797 0.2 1 273 28 28 LYS CG C 24.870 0.2 1 274 28 28 LYS N N 120.026 0.2 1 275 29 29 VAL H H 9.121 0.02 1 276 29 29 VAL HA H 4.444 0.02 1 277 29 29 VAL HB H 1.509 0.02 1 278 29 29 VAL HG1 H 0.254 0.02 1 279 29 29 VAL HG2 H 0.346 0.02 1 280 29 29 VAL C C 171.762 0.2 1 281 29 29 VAL CA C 59.737 0.2 1 282 29 29 VAL CB C 35.776 0.2 1 283 29 29 VAL CG1 C 20.019 0.2 1 284 29 29 VAL CG2 C 20.058 0.2 1 285 29 29 VAL N N 123.563 0.2 1 286 30 30 ALA H H 8.013 0.02 1 287 30 30 ALA HA H 4.270 0.02 1 288 30 30 ALA HB H -0.145 0.02 1 289 30 30 ALA C C 175.858 0.2 1 290 30 30 ALA CA C 49.569 0.2 1 291 30 30 ALA CB C 17.239 0.2 1 292 30 30 ALA N N 128.072 0.2 1 293 31 31 CYS H H 8.809 0.02 1 294 31 31 CYS HA H 4.444 0.02 1 295 31 31 CYS HB2 H 2.465 0.02 1 296 31 31 CYS HB3 H 3.171 0.02 1 297 31 31 CYS C C 174.471 0.2 1 298 31 31 CYS CA C 59.306 0.2 1 299 31 31 CYS CB C 31.734 0.2 1 300 31 31 CYS N N 123.729 0.2 1 301 32 32 ASP H H 8.461 0.02 1 302 32 32 ASP HA H 4.474 0.02 1 303 32 32 ASP HB2 H 2.723 0.02 2 304 32 32 ASP HB3 H 2.359 0.02 2 305 32 32 ASP C C 176.096 0.2 1 306 32 32 ASP CA C 52.806 0.2 1 307 32 32 ASP CB C 42.056 0.2 1 308 32 32 ASP N N 128.703 0.2 1 309 33 33 GLY H H 9.051 0.02 1 310 33 33 GLY HA2 H 4.143 0.02 2 311 33 33 GLY HA3 H 3.841 0.02 2 312 33 33 GLY C C 174.255 0.2 1 313 33 33 GLY CA C 45.891 0.2 1 314 33 33 GLY N N 114.821 0.2 1 315 34 34 GLY H H 7.380 0.02 1 316 34 34 GLY HA2 H 4.240 0.02 2 317 34 34 GLY HA3 H 3.577 0.02 2 318 34 34 GLY C C 172.066 0.2 1 319 34 34 GLY CA C 43.992 0.2 1 320 34 34 GLY N N 108.868 0.2 1 321 35 35 GLU H H 8.317 0.02 1 322 35 35 GLU HA H 4.189 0.02 1 323 35 35 GLU HB2 H 1.978 0.02 2 324 35 35 GLU HB3 H 1.869 0.02 2 325 35 35 GLU HG2 H 2.236 0.02 2 326 35 35 GLU HG3 H 2.236 0.02 2 327 35 35 GLU C C 178.524 0.2 1 328 35 35 GLU CA C 55.926 0.2 1 329 35 35 GLU CB C 30.591 0.2 1 330 35 35 GLU CG C 36.100 0.2 1 331 35 35 GLU N N 118.065 0.2 1 332 36 36 GLY H H 8.814 0.02 1 333 36 36 GLY HA2 H 3.757 0.02 2 334 36 36 GLY HA3 H 3.882 0.02 2 335 36 36 GLY C C 176.508 0.2 1 336 36 36 GLY CA C 46.601 0.2 1 337 36 36 GLY N N 111.849 0.2 1 338 37 37 ALA H H 9.020 0.02 1 339 37 37 ALA HA H 4.243 0.02 1 340 37 37 ALA HB H 1.464 0.02 1 341 37 37 ALA C C 177.678 0.2 1 342 37 37 ALA CA C 53.497 0.2 1 343 37 37 ALA CB C 18.451 0.2 1 344 37 37 ALA N N 129.421 0.2 1 345 38 38 LEU H H 7.801 0.02 1 346 38 38 LEU HA H 4.442 0.02 1 347 38 38 LEU HB2 H 1.741 0.02 2 348 38 38 LEU HB3 H 1.741 0.02 2 349 38 38 LEU HD1 H 0.982 0.02 1 350 38 38 LEU HD2 H 0.889 0.02 1 351 38 38 LEU HG H 1.684 0.02 1 352 38 38 LEU C C 178.198 0.2 1 353 38 38 LEU CA C 54.378 0.2 1 354 38 38 LEU CB C 41.004 0.2 1 355 38 38 LEU CD1 C 25.295 0.2 1 356 38 38 LEU CD2 C 22.578 0.2 1 357 38 38 LEU CG C 27.218 0.2 1 358 38 38 LEU N N 116.738 0.2 1 359 39 39 GLY H H 7.802 0.02 1 360 39 39 GLY HA2 H 4.380 0.02 2 361 39 39 GLY HA3 H 3.687 0.02 2 362 39 39 GLY C C 172.759 0.2 1 363 39 39 GLY CA C 45.689 0.2 1 364 39 39 GLY N N 110.465 0.2 1 365 40 40 HIS H H 7.638 0.02 1 366 40 40 HIS HA H 5.008 0.02 1 367 40 40 HIS HB2 H 2.807 0.02 1 368 40 40 HIS HB3 H 3.018 0.02 1 369 40 40 HIS HD1 H 12.147 0.02 1 370 40 40 HIS HD2 H 6.880 0.02 1 371 40 40 HIS HE1 H 7.692 0.02 1 372 40 40 HIS CA C 53.485 0.2 1 373 40 40 HIS CB C 28.352 0.2 1 374 40 40 HIS CD2 C 128.991 0.2 1 375 40 40 HIS CE1 C 141.175 0.2 1 376 40 40 HIS N N 117.697 0.2 1 377 40 40 HIS ND1 N 172.800 0.2 1 378 40 40 HIS NE2 N 217.910 0.2 1 379 41 41 PRO HA H 4.267 0.02 1 380 41 41 PRO HB2 H 1.721 0.02 1 381 41 41 PRO HB3 H 2.316 0.02 1 382 41 41 PRO HD2 H 3.342 0.02 2 383 41 41 PRO HD3 H 3.776 0.02 2 384 41 41 PRO HG2 H 2.022 0.02 2 385 41 41 PRO HG3 H 1.902 0.02 2 386 41 41 PRO C C 176.812 0.2 1 387 41 41 PRO CA C 63.154 0.2 1 388 41 41 PRO CB C 31.752 0.2 1 389 41 41 PRO CD C 50.754 0.2 1 390 41 41 PRO CG C 28.008 0.2 1 391 42 42 ARG H H 8.432 0.02 1 392 42 42 ARG HA H 4.310 0.02 1 393 42 42 ARG HB2 H 1.555 0.02 2 394 42 42 ARG HB3 H 1.869 0.02 2 395 42 42 ARG HD2 H 2.498 0.02 2 396 42 42 ARG HD3 H 2.855 0.02 2 397 42 42 ARG HE H 8.654 0.02 1 398 42 42 ARG HG2 H 0.735 0.02 2 399 42 42 ARG HG3 H 0.865 0.02 2 400 42 42 ARG C C 176.422 0.2 1 401 42 42 ARG CA C 58.006 0.2 1 402 42 42 ARG CB C 30.096 0.2 1 403 42 42 ARG CD C 42.909 0.2 1 404 42 42 ARG CG C 26.176 0.2 1 405 42 42 ARG N N 125.905 0.2 1 406 42 42 ARG NE N 85.152 0.2 1 407 43 43 VAL H H 8.443 0.02 1 408 43 43 VAL HA H 4.492 0.02 1 409 43 43 VAL HB H 2.124 0.02 1 410 43 43 VAL HG1 H 1.058 0.02 1 411 43 43 VAL HG2 H 1.027 0.02 1 412 43 43 VAL C C 173.821 0.2 1 413 43 43 VAL CA C 59.542 0.2 1 414 43 43 VAL CB C 35.593 0.2 1 415 43 43 VAL CG1 C 21.674 0.2 1 416 43 43 VAL CG2 C 20.752 0.2 1 417 43 43 VAL N N 124.931 0.2 1 418 44 44 TRP H H 8.684 0.02 1 419 44 44 TRP HA H 4.870 0.02 1 420 44 44 TRP HB2 H 3.023 0.02 1 421 44 44 TRP HB3 H 2.935 0.02 1 422 44 44 TRP HD1 H 7.222 0.02 1 423 44 44 TRP HE1 H 10.106 0.02 1 424 44 44 TRP HE3 H 7.219 0.02 1 425 44 44 TRP HH2 H 7.178 0.02 1 426 44 44 TRP HZ2 H 7.464 0.02 1 427 44 44 TRP HZ3 H 6.920 0.02 1 428 44 44 TRP C C 176.053 0.2 1 429 44 44 TRP CA C 56.722 0.2 1 430 44 44 TRP CB C 29.640 0.2 1 431 44 44 TRP CD1 C 126.831 0.2 1 432 44 44 TRP CE3 C 119.762 0.2 1 433 44 44 TRP CH2 C 124.552 0.2 1 434 44 44 TRP CZ2 C 114.505 0.2 1 435 44 44 TRP CZ3 C 122.063 0.2 1 436 44 44 TRP N N 124.354 0.2 1 437 44 44 TRP NE1 N 128.335 0.2 1 438 45 45 LEU H H 9.638 0.02 1 439 45 45 LEU HA H 4.777 0.02 1 440 45 45 LEU HB2 H 1.618 0.02 1 441 45 45 LEU HB3 H 1.302 0.02 1 442 45 45 LEU HD1 H 0.744 0.02 1 443 45 45 LEU HD2 H 1.023 0.02 1 444 45 45 LEU HG H 1.585 0.02 1 445 45 45 LEU C C 176.118 0.2 1 446 45 45 LEU CA C 53.109 0.2 1 447 45 45 LEU CB C 44.314 0.2 1 448 45 45 LEU CD1 C 26.432 0.2 1 449 45 45 LEU CD2 C 23.729 0.2 1 450 45 45 LEU CG C 26.450 0.2 1 451 45 45 LEU N N 126.219 0.2 1 452 46 46 SER H H 8.711 0.02 1 453 46 46 SER HA H 5.003 0.02 1 454 46 46 SER HB2 H 3.826 0.02 2 455 46 46 SER HB3 H 3.731 0.02 2 456 46 46 SER C C 173.279 0.2 1 457 46 46 SER CA C 57.289 0.2 1 458 46 46 SER CB C 63.948 0.2 1 459 46 46 SER N N 117.875 0.2 1 460 47 47 ILE H H 8.921 0.02 1 461 47 47 ILE HA H 4.025 0.02 1 462 47 47 ILE HB H 2.089 0.02 1 463 47 47 ILE HD1 H 0.665 0.02 1 464 47 47 ILE HG12 H 1.450 0.02 2 465 47 47 ILE HG13 H 0.673 0.02 2 466 47 47 ILE HG2 H 0.668 0.02 1 467 47 47 ILE CA C 59.591 0.2 1 468 47 47 ILE CB C 38.818 0.2 1 469 47 47 ILE CD1 C 13.448 0.2 1 470 47 47 ILE CG1 C 28.783 0.2 1 471 47 47 ILE CG2 C 17.261 0.2 1 472 47 47 ILE N N 127.407 0.2 1 473 48 48 PRO HA H 4.487 0.02 1 474 48 48 PRO HB2 H 2.060 0.02 1 475 48 48 PRO HB3 H 2.476 0.02 1 476 48 48 PRO HD2 H 4.098 0.02 2 477 48 48 PRO HD3 H 3.533 0.02 2 478 48 48 PRO HG2 H 2.113 0.02 2 479 48 48 PRO HG3 H 1.900 0.02 2 480 48 48 PRO C C 178.914 0.2 1 481 48 48 PRO CA C 62.467 0.2 1 482 48 48 PRO CB C 32.147 0.2 1 483 48 48 PRO CD C 51.321 0.2 1 484 48 48 PRO CG C 27.924 0.2 1 485 49 49 HIS H H 9.057 0.02 1 486 49 49 HIS HA H 4.062 0.02 1 487 49 49 HIS HB2 H 2.799 0.02 2 488 49 49 HIS HB3 H 2.799 0.02 2 489 49 49 HIS HD2 H 6.710 0.02 1 490 49 49 HIS HE1 H 7.140 0.02 1 491 49 49 HIS C C 176.118 0.2 1 492 49 49 HIS CA C 57.866 0.2 1 493 49 49 HIS CB C 27.585 0.2 1 494 49 49 HIS CD2 C 118.728 0.2 1 495 49 49 HIS CE1 C 134.524 0.2 1 496 49 49 HIS N N 123.930 0.2 1 497 49 49 HIS ND1 N 176.813 0.2 1 498 49 49 HIS NE2 N 171.948 0.2 1 499 50 50 GLU H H 9.199 0.02 1 500 50 50 GLU HA H 4.316 0.02 1 501 50 50 GLU HB2 H 2.077 0.02 2 502 50 50 GLU HB3 H 2.077 0.02 2 503 50 50 GLU HG2 H 2.423 0.02 2 504 50 50 GLU HG3 H 2.319 0.02 2 505 50 50 GLU C C 177.202 0.2 1 506 50 50 GLU CA C 58.794 0.2 1 507 50 50 GLU CB C 29.397 0.2 1 508 50 50 GLU CG C 36.549 0.2 1 509 50 50 GLU N N 114.529 0.2 1 510 51 51 THR H H 6.680 0.02 1 511 51 51 THR HA H 4.427 0.02 1 512 51 51 THR HB H 4.038 0.02 1 513 51 51 THR HG2 H 1.057 0.02 1 514 51 51 THR C C 175.013 0.2 1 515 51 51 THR CA C 61.454 0.2 1 516 51 51 THR CB C 69.731 0.2 1 517 51 51 THR CG2 C 22.221 0.2 1 518 51 51 THR N N 106.231 0.2 1 519 52 52 GLY H H 7.835 0.02 1 520 52 52 GLY HA2 H 2.972 0.02 1 521 52 52 GLY HA3 H 2.809 0.02 1 522 52 52 GLY C C 171.394 0.2 1 523 52 52 GLY CA C 46.452 0.2 1 524 52 52 GLY N N 106.978 0.2 1 525 53 53 PHE H H 7.066 0.02 1 526 53 53 PHE HA H 5.898 0.02 1 527 53 53 PHE HB2 H 2.843 0.02 2 528 53 53 PHE HB3 H 2.843 0.02 2 529 53 53 PHE HD1 H 6.858 0.02 1 530 53 53 PHE HD2 H 6.858 0.02 1 531 53 53 PHE HE1 H 7.267 0.02 1 532 53 53 PHE HE2 H 7.267 0.02 1 533 53 53 PHE C C 172.413 0.2 1 534 53 53 PHE CA C 54.951 0.2 1 535 53 53 PHE CB C 43.486 0.2 1 536 53 53 PHE CD1 C 131.521 0.2 1 537 53 53 PHE CE1 C 131.241 0.2 1 538 53 53 PHE N N 113.541 0.2 1 539 54 54 VAL H H 9.192 0.02 1 540 54 54 VAL HA H 4.359 0.02 1 541 54 54 VAL HB H 2.037 0.02 1 542 54 54 VAL HG1 H 0.781 0.02 1 543 54 54 VAL HG2 H 1.184 0.02 1 544 54 54 VAL C C 171.394 0.2 1 545 54 54 VAL CA C 60.436 0.2 1 546 54 54 VAL CB C 36.036 0.2 1 547 54 54 VAL CG1 C 21.557 0.2 1 548 54 54 VAL CG2 C 22.256 0.2 1 549 54 54 VAL N N 119.958 0.2 1 550 55 55 GLU H H 8.424 0.02 1 551 55 55 GLU HA H 5.358 0.02 1 552 55 55 GLU HB2 H 1.931 0.02 2 553 55 55 GLU HB3 H 1.931 0.02 2 554 55 55 GLU HG2 H 2.266 0.02 2 555 55 55 GLU HG3 H 2.157 0.02 2 556 55 55 GLU C C 175.598 0.2 1 557 55 55 GLU CA C 53.883 0.2 1 558 55 55 GLU CB C 31.616 0.2 1 559 55 55 GLU CG C 36.898 0.2 1 560 55 55 GLU N N 125.149 0.2 1 561 56 56 CYS H H 8.900 0.02 1 562 56 56 CYS HA H 4.260 0.02 1 563 56 56 CYS HB2 H 2.862 0.02 1 564 56 56 CYS HB3 H 3.360 0.02 1 565 56 56 CYS C C 177.288 0.2 1 566 56 56 CYS CA C 60.314 0.2 1 567 56 56 CYS CB C 30.863 0.2 1 568 56 56 CYS N N 125.965 0.2 1 569 57 57 GLY H H 8.503 0.02 1 570 57 57 GLY HA2 H 4.073 0.02 2 571 57 57 GLY HA3 H 3.628 0.02 2 572 57 57 GLY C C 174.298 0.2 1 573 57 57 GLY CA C 46.284 0.2 1 574 57 57 GLY N N 116.702 0.2 1 575 58 58 TYR H H 9.589 0.02 1 576 58 58 TYR HA H 4.407 0.02 1 577 58 58 TYR HB2 H 2.407 0.02 2 578 58 58 TYR HB3 H 1.802 0.02 2 579 58 58 TYR HD1 H 6.869 0.02 1 580 58 58 TYR HD2 H 6.869 0.02 1 581 58 58 TYR HE1 H 6.765 0.02 1 582 58 58 TYR HE2 H 6.765 0.02 1 583 58 58 TYR C C 176.400 0.2 1 584 58 58 TYR CA C 59.396 0.2 1 585 58 58 TYR CB C 38.090 0.2 1 586 58 58 TYR CD1 C 132.554 0.2 1 587 58 58 TYR CE1 C 118.095 0.2 1 588 58 58 TYR N N 121.895 0.2 1 589 59 59 CYS H H 8.028 0.02 1 590 59 59 CYS HA H 5.053 0.02 1 591 59 59 CYS HB2 H 3.351 0.02 2 592 59 59 CYS HB3 H 3.150 0.02 2 593 59 59 CYS C C 174.493 0.2 1 594 59 59 CYS CA C 58.521 0.2 1 595 59 59 CYS CB C 31.906 0.2 1 596 59 59 CYS N N 117.793 0.2 1 597 60 60 ASP H H 8.089 0.02 1 598 60 60 ASP HA H 4.657 0.02 1 599 60 60 ASP HB2 H 2.923 0.02 2 600 60 60 ASP HB3 H 2.923 0.02 2 601 60 60 ASP C C 175.056 0.2 1 602 60 60 ASP CA C 55.754 0.2 1 603 60 60 ASP CB C 39.804 0.2 1 604 60 60 ASP N N 117.729 0.2 1 605 61 61 ARG H H 8.331 0.02 1 606 61 61 ARG HA H 4.155 0.02 1 607 61 61 ARG HB2 H 1.762 0.02 2 608 61 61 ARG HB3 H 1.218 0.02 2 609 61 61 ARG HD2 H 3.072 0.02 2 610 61 61 ARG HD3 H 2.876 0.02 2 611 61 61 ARG HE H 7.355 0.02 1 612 61 61 ARG HG2 H 1.300 0.02 2 613 61 61 ARG HG3 H 1.905 0.02 2 614 61 61 ARG C C 174.471 0.2 1 615 61 61 ARG CA C 58.637 0.2 1 616 61 61 ARG CB C 31.644 0.2 1 617 61 61 ARG CD C 43.876 0.2 1 618 61 61 ARG CG C 29.571 0.2 1 619 61 61 ARG N N 121.124 0.2 1 620 61 61 ARG NE N 85.389 0.2 1 621 62 62 ARG H H 8.136 0.02 1 622 62 62 ARG HA H 4.911 0.02 1 623 62 62 ARG HB2 H 1.724 0.02 2 624 62 62 ARG HB3 H 1.724 0.02 2 625 62 62 ARG HD2 H 2.931 0.02 2 626 62 62 ARG HD3 H 2.850 0.02 2 627 62 62 ARG HE H 7.206 0.02 1 628 62 62 ARG HG2 H 1.535 0.02 2 629 62 62 ARG HG3 H 1.408 0.02 2 630 62 62 ARG C C 173.366 0.2 1 631 62 62 ARG CA C 54.485 0.2 1 632 62 62 ARG CB C 32.914 0.2 1 633 62 62 ARG CD C 43.250 0.2 1 634 62 62 ARG CG C 27.998 0.2 1 635 62 62 ARG N N 121.762 0.2 1 636 62 62 ARG NE N 83.362 0.2 1 637 63 63 TYR H H 9.031 0.02 1 638 63 63 TYR HA H 5.418 0.02 1 639 63 63 TYR HB2 H 2.704 0.02 2 640 63 63 TYR HB3 H 2.602 0.02 2 641 63 63 TYR HD1 H 6.799 0.02 1 642 63 63 TYR HD2 H 6.799 0.02 1 643 63 63 TYR HE1 H 6.615 0.02 1 644 63 63 TYR HE2 H 6.615 0.02 1 645 63 63 TYR HH H 9.219 0.02 1 646 63 63 TYR C C 174.731 0.2 1 647 63 63 TYR CA C 56.615 0.2 1 648 63 63 TYR CB C 40.442 0.2 1 649 63 63 TYR CD1 C 133.484 0.2 1 650 63 63 TYR CE1 C 116.910 0.2 1 651 63 63 TYR N N 124.689 0.2 1 652 64 64 ILE H H 8.885 0.02 1 653 64 64 ILE HA H 5.166 0.02 1 654 64 64 ILE HB H 1.471 0.02 1 655 64 64 ILE HD1 H 0.738 0.02 1 656 64 64 ILE HG12 H 1.579 0.02 2 657 64 64 ILE HG13 H 1.001 0.02 2 658 64 64 ILE HG2 H 0.914 0.02 1 659 64 64 ILE C C 174.970 0.2 1 660 64 64 ILE CA C 58.068 0.2 1 661 64 64 ILE CB C 42.657 0.2 1 662 64 64 ILE CD1 C 14.433 0.2 1 663 64 64 ILE CG1 C 27.812 0.2 1 664 64 64 ILE CG2 C 16.874 0.2 1 665 64 64 ILE N N 120.897 0.2 1 666 65 65 HIS H H 8.844 0.02 1 667 65 65 HIS HA H 4.211 0.02 1 668 65 65 HIS HB2 H 2.218 0.02 1 669 65 65 HIS HB3 H 2.551 0.02 1 670 65 65 HIS HD2 H 5.410 0.02 1 671 65 65 HIS HE1 H 7.847 0.02 1 672 65 65 HIS C C 178.133 0.2 1 673 65 65 HIS CA C 59.224 0.2 1 674 65 65 HIS CB C 31.648 0.2 1 675 65 65 HIS CD2 C 117.025 0.2 1 676 65 65 HIS CE1 C 138.106 0.2 1 677 65 65 HIS N N 126.311 0.2 1 678 65 65 HIS ND1 N 242.248 0.2 1 679 65 65 HIS NE2 N 165.958 0.2 1 680 66 66 GLU H H 8.088 0.02 1 681 66 66 GLU HA H 3.801 0.02 1 682 66 66 GLU HB2 H 1.804 0.02 1 683 66 66 GLU HB3 H 1.613 0.02 1 684 66 66 GLU HG2 H 1.941 0.02 2 685 66 66 GLU HG3 H 1.725 0.02 2 686 66 66 GLU C C 176.942 0.2 1 687 66 66 GLU CA C 58.872 0.2 1 688 66 66 GLU CB C 28.698 0.2 1 689 66 66 GLU CG C 34.232 0.2 1 690 66 66 GLU N N 125.708 0.2 1 691 67 67 SER H H 9.577 0.02 1 692 67 67 SER HA H 4.319 0.02 1 693 67 67 SER HB2 H 4.334 0.02 2 694 67 67 SER HB3 H 4.088 0.02 2 695 67 67 SER C C 175.815 0.2 1 696 67 67 SER CA C 61.089 0.2 1 697 67 67 SER CB C 63.565 0.2 1 698 67 67 SER N N 119.722 0.2 1 699 68 68 PHE H H 8.629 0.02 1 700 68 68 PHE HA H 4.630 0.02 1 701 68 68 PHE HB2 H 3.182 0.02 1 702 68 68 PHE HB3 H 3.363 0.02 1 703 68 68 PHE HD1 H 7.468 0.02 1 704 68 68 PHE HD2 H 7.468 0.02 1 705 68 68 PHE C C 176.270 0.2 1 706 68 68 PHE CA C 58.852 0.2 1 707 68 68 PHE CB C 40.065 0.2 1 708 68 68 PHE CD1 C 132.282 0.2 1 709 68 68 PHE N N 122.742 0.2 1 710 69 69 ALA H H 7.677 0.02 1 711 69 69 ALA HA H 4.167 0.02 1 712 69 69 ALA HB H 1.416 0.02 1 713 69 69 ALA C C 177.700 0.2 1 714 69 69 ALA CA C 53.869 0.2 1 715 69 69 ALA CB C 19.337 0.2 1 716 69 69 ALA N N 123.591 0.2 1 717 70 70 ALA H H 8.267 0.02 1 718 70 70 ALA HA H 4.221 0.02 1 719 70 70 ALA HB H 1.386 0.02 1 720 70 70 ALA C C 178.155 0.2 1 721 70 70 ALA CA C 53.124 0.2 1 722 70 70 ALA CB C 18.686 0.2 1 723 70 70 ALA N N 120.912 0.2 1 724 71 71 ALA H H 7.900 0.02 1 725 71 71 ALA HA H 4.228 0.02 1 726 71 71 ALA HB H 1.430 0.02 1 727 71 71 ALA C C 178.198 0.2 1 728 71 71 ALA CA C 53.035 0.2 1 729 71 71 ALA CB C 19.046 0.2 1 730 71 71 ALA N N 121.120 0.2 1 731 72 72 LYS H H 8.049 0.02 1 732 72 72 LYS HA H 4.259 0.02 1 733 72 72 LYS HB2 H 1.829 0.02 2 734 72 72 LYS HB3 H 1.767 0.02 2 735 72 72 LYS HD2 H 1.643 0.02 2 736 72 72 LYS HD3 H 1.643 0.02 2 737 72 72 LYS HE2 H 2.930 0.02 2 738 72 72 LYS HE3 H 2.930 0.02 2 739 72 72 LYS HG2 H 1.433 0.02 2 740 72 72 LYS HG3 H 1.433 0.02 2 741 72 72 LYS C C 176.725 0.2 1 742 72 72 LYS CA C 56.353 0.2 1 743 72 72 LYS CB C 32.469 0.2 1 744 72 72 LYS CD C 28.791 0.2 1 745 72 72 LYS CE C 41.994 0.2 1 746 72 72 LYS CG C 24.720 0.2 1 747 72 72 LYS N N 118.320 0.2 1 748 73 73 LEU H H 8.027 0.02 1 749 73 73 LEU HA H 4.284 0.02 1 750 73 73 LEU HB2 H 1.588 0.02 2 751 73 73 LEU HB3 H 1.435 0.02 2 752 73 73 LEU HD1 H 0.837 0.02 1 753 73 73 LEU HD2 H 0.801 0.02 1 754 73 73 LEU HG H 1.560 0.02 1 755 73 73 LEU C C 177.202 0.2 1 756 73 73 LEU CA C 55.023 0.2 1 757 73 73 LEU CB C 42.201 0.2 1 758 73 73 LEU CD1 C 24.984 0.2 1 759 73 73 LEU CD2 C 23.234 0.2 1 760 73 73 LEU CG C 26.834 0.2 1 761 73 73 LEU N N 121.881 0.2 1 762 74 74 GLU H H 8.203 0.02 1 763 74 74 GLU C C 176.422 0.2 1 764 74 74 GLU CA C 56.338 0.2 1 765 74 74 GLU N N 120.924 0.2 1 766 75 75 HIS H H 8.309 0.02 1 767 75 75 HIS CA C 55.539 0.2 1 768 75 75 HIS CB C 32.978 0.2 1 769 75 75 HIS N N 120.968 0.2 1 stop_ save_ save_15N_peaklist _Saveframe_category spectral_peak_list loop_ _Software_label $CARA $CYANA $XEASY stop_ _Experiment_label "3D 1H-15N/13C NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H amide 2 N amide 3 H all stop_ _Sample_label $NC _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 N15 #INAME 3 H1 1 8.424 125.149 5.358 0 U 1.290e+03 0.00e+00 - 0 37 38 1782 0 # 55 GLU H 2 8.395 117.300 2.937 0 U 2.993e+03 0.00e+00 - 0 131 132 1924 0 # 27 TRP H 3 8.395 117.300 7.332 0 U 1.423e+03 0.00e+00 - 0 131 132 2216 0 # 27 TRP H 4 8.395 117.300 3.721 0 U 1.272e+03 0.00e+00 - 0 131 132 1901 0 # 27 TRP H 5 8.885 120.897 0.728 0 U 1.370e+03 0.00e+00 - 0 0 0 0 0 # 64 ILE H 6 8.885 120.897 2.602 0 U 1.382e+03 0.00e+00 - 0 97 98 2016 0 # 64 ILE H 7 8.885 120.897 1.471 0 U 2.616e+03 0.00e+00 - 0 97 98 2120 0 # 64 ILE H 8 8.885 120.897 5.166 0 U 1.569e+03 0.00e+00 - 0 97 98 2119 0 # 64 ILE H 9 8.885 120.897 0.914 0 U 2.612e+03 0.00e+00 - 0 97 98 2123 0 # 64 ILE H 10 8.885 120.897 5.418 0 U 9.567e+03 0.00e+00 - 0 97 98 1807 0 # 64 ILE H 11 7.835 106.978 2.809 0 U 2.318e+03 0.00e+00 - 0 195 196 1847 0 # 52 GLY H 12 7.835 106.978 2.972 0 U 3.773e+03 0.00e+00 - 0 195 196 1841 0 # 52 GLY H 13 7.835 106.978 4.410 0 U 5.324e+02 0.00e+00 - 0 195 196 1832 0 # 52 GLY H 14 7.835 106.978 4.038 0 U 9.378e+02 0.00e+00 - 0 195 196 1885 0 # 52 GLY H 15 8.487 123.098 4.343 0 U 4.443e+03 0.00e+00 - 0 69 70 1796 0 # 8 ARG H 16 8.432 125.905 2.316 0 U 8.221e+02 0.00e+00 - 0 27 28 1912 0 # 42 ARG H 17 8.432 125.905 1.849 0 U 4.040e+03 0.00e+00 - 0 27 28 1973 0 # 42 ARG H 18 8.432 125.905 1.555 0 U 3.619e+03 0.00e+00 - 0 27 28 1857 0 # 42 ARG H 19 8.711 117.875 4.777 0 U 1.054e+04 0.00e+00 - 0 125 126 1818 0 # 46 SER H 20 8.711 117.875 4.989 0 U 1.921e+03 0.00e+00 - 0 125 126 1779 0 # 46 SER H 21 8.711 117.875 1.289 0 U 1.459e+03 0.00e+00 - 0 125 126 1926 0 # 46 SER H 22 8.711 117.875 3.749 0 U 3.841e+03 0.00e+00 - 0 125 126 1911 0 # 46 SER H 23 8.814 111.849 4.189 0 U 9.488e+03 0.00e+00 - 0 175 176 1830 0 # 36 GLY H 24 8.814 111.849 1.961 0 U 1.773e+03 0.00e+00 - 0 175 176 1883 0 # 36 GLY H 25 8.814 111.849 3.882 0 U 3.875e+03 0.00e+00 - 0 175 176 1843 0 # 36 GLY H 26 8.814 111.849 3.757 0 U 6.862e+03 0.00e+00 - 0 175 176 1837 0 # 36 GLY H 27 9.121 123.563 1.823 0 U 1.555e+03 0.00e+00 - 0 59 60 1861 0 # 29 VAL H 28 9.121 123.563 5.363 0 U 8.704e+03 0.00e+00 - 0 59 60 1793 0 # 29 VAL H 29 9.121 123.563 4.444 0 U 1.720e+03 0.00e+00 - 0 59 60 1778 0 # 29 VAL H 30 9.121 123.563 1.509 0 U 2.720e+03 0.00e+00 - 0 0 0 0 0 # 29 VAL H 31 9.638 126.219 2.944 0 U 7.979e+02 0.00e+00 - 0 21 22 1984 0 # 45 LEU H 32 9.638 126.219 0.754 0 U 1.123e+03 0.00e+00 - 0 21 22 1986 0 # 45 LEU H 33 9.638 126.219 1.293 0 U 1.161e+03 0.00e+00 - 0 21 22 1926 0 # 45 LEU H 34 9.638 126.219 4.870 0 U 7.647e+03 0.00e+00 - 0 21 22 1781 0 # 45 LEU H 35 9.638 126.219 1.023 0 U 8.602e+02 0.00e+00 - 0 0 0 0 0 # 45 LEU H 36 8.049 118.320 1.767 0 U 4.506e+03 0.00e+00 - 0 119 120 1918 0 # 72 LYS H 37 8.049 118.320 1.413 0 U 4.131e+03 0.00e+00 - 0 0 0 0 0 # 72 LYS H 38 7.066 113.541 7.066 0 U 6.317e+04 0.00e+00 - 0 151 152 151 0 # 53 PHE H 39 7.066 113.541 2.972 0 U 8.301e+02 0.00e+00 - 0 151 152 1841 0 # 53 PHE H 40 7.066 113.541 5.898 0 U 1.762e+03 0.00e+00 - 0 151 152 1809 0 # 53 PHE H 41 8.921 127.407 5.003 0 U 7.772e+03 0.00e+00 - 0 15 16 1779 0 # 47 ILE H 42 8.921 127.407 1.443 0 U 2.732e+03 0.00e+00 - 0 15 16 2107 0 # 47 ILE H 43 8.921 127.407 2.089 0 U 3.574e+03 0.00e+00 - 0 15 16 2103 0 # 47 ILE H 44 8.921 127.407 4.025 0 U 9.307e+02 0.00e+00 - 0 15 16 2102 0 # 47 ILE H 45 7.355 85.389 3.065 0 U -9.085e+02 0.00e+00 - 0 2263 2264 2008 0 # 61 ARG HE 46 7.355 85.389 1.882 0 U -1.157e+03 0.00e+00 - 0 2263 2264 2006 0 # 61 ARG HE 47 7.355 85.389 2.876 0 U -2.184e+03 0.00e+00 - 0 2263 2264 2009 0 # 61 ARG HE 48 8.145 114.735 1.201 0 U 1.256e+03 0.00e+00 - 0 145 146 2037 0 # 7 THR H 49 8.191 119.554 1.599 0 U 7.919e+02 0.00e+00 - 0 113 114 2041 0 # 13 ARG H 50 8.191 119.554 1.756 0 U 1.559e+03 0.00e+00 - 0 113 114 1923 0 # 13 ARG H 51 8.191 119.554 1.381 0 U 7.236e+02 0.00e+00 - 0 113 114 1873 0 # 13 ARG H 52 8.347 124.298 1.851 0 U 2.800e+03 0.00e+00 - 0 45 46 1859 0 # 17 GLU H 53 8.347 124.298 4.185 0 U 5.038e+03 0.00e+00 - 0 45 46 1790 0 # 17 GLU H 54 8.347 124.298 1.981 0 U 7.989e+02 0.00e+00 - 0 45 46 1852 0 # 17 GLU H 55 8.347 124.298 2.218 0 U 8.381e+02 0.00e+00 - 0 45 46 2056 0 # 17 GLU H 56 8.461 128.703 2.694 0 U 5.978e+02 0.00e+00 - 0 5 6 1906 0 # 32 ASP H 57 8.461 128.703 4.433 0 U 9.204e+03 0.00e+00 - 0 0 0 0 0 # 32 ASP H 58 8.461 128.703 2.359 0 U 2.242e+03 0.00e+00 - 0 5 6 1929 0 # 32 ASP H 59 8.320 121.522 4.408 0 U 6.878e+03 0.00e+00 - 0 85 86 1802 0 # 20 GLU H 60 8.786 119.910 1.015 0 U 1.738e+03 0.00e+00 - 0 107 108 1948 0 # 24 VAL H 61 8.331 121.124 4.155 0 U 2.469e+03 0.00e+00 - 0 91 92 1836 0 # 61 ARG H 62 9.871 127.903 7.332 0 U 6.404e+03 0.00e+00 - 0 2218 2219 2216 0 # 27 TRP HE1 63 8.443 124.931 2.124 0 U 1.648e+03 0.00e+00 - 0 39 40 1858 0 # 43 VAL H 64 8.443 124.931 4.492 0 U 2.381e+03 0.00e+00 - 0 0 0 0 0 # 43 VAL H 65 8.027 121.881 1.435 0 U 2.372e+03 0.00e+00 - 0 0 0 0 0 # 73 LEU H 66 8.372 117.140 3.821 0 U 1.784e+03 0.00e+00 - 0 133 134 1919 0 # 15 SER H 67 8.481 120.340 4.502 0 U 9.165e+02 0.00e+00 - 0 99 100 1821 0 # 14 MET H 68 6.680 106.231 2.067 0 U 3.029e+03 0.00e+00 - 0 0 0 0 0 # 51 THR H 69 6.680 106.231 4.410 0 U 1.218e+03 0.00e+00 - 0 197 198 1832 0 # 51 THR H 70 6.680 106.231 1.036 0 U 1.256e+03 0.00e+00 - 0 197 198 1995 0 # 51 THR H 71 8.629 122.742 4.630 0 U 1.419e+03 0.00e+00 - 0 71 72 1794 0 # 68 PHE H 72 8.629 122.742 7.677 0 U 4.733e+03 0.00e+00 - 0 71 72 61 0 # 68 PHE H 73 8.629 122.742 7.468 0 U 1.838e+03 0.00e+00 - 0 71 72 2244 0 # 68 PHE H 74 8.629 122.742 3.348 0 U 1.332e+03 0.00e+00 - 0 71 72 1893 0 # 68 PHE H 75 8.629 122.742 3.168 0 U 3.138e+03 0.00e+00 - 0 71 72 1916 0 # 68 PHE H 76 8.629 122.742 9.577 0 U 1.918e+03 0.00e+00 - 0 71 72 111 0 # 68 PHE H 77 8.088 125.708 4.211 0 U 8.567e+03 0.00e+00 - 0 31 32 1784 0 # 66 GLU H 78 8.088 125.708 1.941 0 U 1.050e+03 0.00e+00 - 0 31 32 2020 0 # 66 GLU H 79 8.088 125.708 3.794 0 U 3.021e+03 0.00e+00 - 0 31 32 1813 0 # 66 GLU H 80 8.088 125.708 1.601 0 U 3.339e+03 0.00e+00 - 0 31 32 1872 0 # 66 GLU H 81 8.654 85.152 2.498 0 U -1.041e+03 0.00e+00 - 0 2261 2262 1978 0 # 42 ARG HE 82 8.654 85.152 0.714 0 U -1.271e+03 0.00e+00 - 0 2261 2262 1975 0 # 42 ARG HE 83 8.654 85.152 2.847 0 U -9.752e+02 0.00e+00 - 0 2261 2262 1979 0 # 42 ARG HE 84 8.654 85.152 1.851 0 U -1.758e+03 0.00e+00 - 0 2261 2262 1973 0 # 42 ARG HE 85 8.654 85.152 1.538 0 U -6.087e+02 0.00e+00 - 0 2261 2262 1857 0 # 42 ARG HE 86 8.089 117.729 3.351 0 U 3.226e+03 0.00e+00 - 0 0 0 0 0 # 60 ASP H 87 8.089 117.729 4.657 0 U 6.797e+03 0.00e+00 - 0 127 128 1804 0 # 60 ASP H 88 8.089 117.729 5.041 0 U 1.501e+03 0.00e+00 - 0 127 128 1819 0 # 60 ASP H 89 8.089 117.729 3.136 0 U 7.969e+02 0.00e+00 - 0 127 128 2003 0 # 60 ASP H 90 8.089 117.729 2.912 0 U 2.134e+03 0.00e+00 - 0 127 128 1866 0 # 60 ASP H 91 7.802 110.465 3.687 0 U 6.725e+03 0.00e+00 - 0 185 186 1846 0 # 39 GLY H 92 7.802 110.465 4.380 0 U 3.082e+03 0.00e+00 - 0 185 186 1840 0 # 39 GLY H 93 7.677 123.591 4.630 0 U 1.601e+03 0.00e+00 - 0 61 62 1794 0 # 69 ALA H 94 7.677 123.591 8.629 0 U 5.552e+03 0.00e+00 - 0 61 62 71 0 # 69 ALA H 95 7.677 123.591 1.416 0 U 6.934e+03 0.00e+00 - 0 61 62 1867 0 # 69 ALA H 96 7.677 123.591 3.363 0 U 5.886e+02 0.00e+00 - 0 61 62 1893 0 # 69 ALA H 97 7.677 123.591 8.267 0 U 1.938e+03 0.00e+00 - 0 61 62 95 0 # 69 ALA H 98 7.677 123.591 4.167 0 U 2.555e+03 0.00e+00 - 0 61 62 1806 0 # 69 ALA H 99 8.317 118.065 1.869 0 U 5.102e+03 0.00e+00 - 0 121 122 1964 0 # 35 GLU H 100 8.317 118.065 2.231 0 U 2.259e+03 0.00e+00 - 0 121 122 1966 0 # 35 GLU H 101 8.317 118.065 3.565 0 U 5.424e+03 0.00e+00 - 0 121 122 1845 0 # 35 GLU H 102 8.770 113.359 2.229 0 U 5.223e+03 0.00e+00 - 0 153 154 1882 0 # 25 SER H 103 8.770 113.359 4.875 0 U 7.840e+03 0.00e+00 - 0 153 154 1828 0 # 25 SER H 104 8.770 113.359 3.891 0 U 1.449e+03 0.00e+00 - 0 153 154 1907 0 # 25 SER H 105 8.770 113.359 3.739 0 U 1.318e+03 0.00e+00 - 0 153 154 1930 0 # 25 SER H 106 8.809 123.729 4.435 0 U 2.120e+03 0.00e+00 - 0 55 56 1776 0 # 31 CYS H 107 8.809 123.729 3.160 0 U 2.273e+03 0.00e+00 - 0 55 56 1888 0 # 31 CYS H 108 8.809 123.729 -0.145 0 U 2.071e+03 0.00e+00 - 0 55 56 1860 0 # 31 CYS H 109 8.809 123.729 4.260 0 U 8.636e+03 0.00e+00 - 0 55 56 1792 0 # 31 CYS H 110 8.809 123.729 2.452 0 U 1.619e+03 0.00e+00 - 0 55 56 1910 0 # 31 CYS H 111 8.844 126.311 2.551 0 U 2.555e+03 0.00e+00 - 0 17 18 2017 0 # 65 HIS H 112 8.844 126.311 5.158 0 U 7.227e+03 0.00e+00 - 0 17 18 2119 0 # 65 HIS H 113 8.844 126.311 4.202 0 U 1.318e+03 0.00e+00 - 0 17 18 1784 0 # 65 HIS H 114 8.844 126.311 2.210 0 U 2.122e+03 0.00e+00 - 0 17 18 1913 0 # 65 HIS H 115 9.199 114.529 4.316 0 U 1.983e+03 0.00e+00 - 0 147 148 1833 0 # 50 GLU H 116 9.199 114.529 2.437 0 U 1.108e+03 0.00e+00 - 0 147 148 1992 0 # 50 GLU H 117 9.199 114.529 4.062 0 U 5.502e+02 0.00e+00 - 0 147 148 1827 0 # 50 GLU H 118 9.199 114.529 2.067 0 U 5.753e+03 0.00e+00 - 0 0 0 0 0 # 50 GLU H 119 9.199 114.529 2.319 0 U 7.407e+02 0.00e+00 - 0 147 148 1993 0 # 50 GLU H 120 9.199 114.529 2.785 0 U 1.889e+03 0.00e+00 - 0 147 148 1881 0 # 50 GLU H 121 9.057 123.930 2.060 0 U 4.777e+02 0.00e+00 - 0 47 48 1892 0 # 49 HIS H 122 9.057 123.930 4.062 0 U 1.137e+03 0.00e+00 - 0 47 48 1827 0 # 49 HIS H 123 9.057 123.930 2.465 0 U 7.035e+02 0.00e+00 - 0 47 48 1915 0 # 49 HIS H 124 9.057 123.930 4.477 0 U 5.833e+03 0.00e+00 - 0 47 48 1791 0 # 49 HIS H 125 9.057 123.930 6.710 0 U 8.381e+02 0.00e+00 - 0 0 0 0 0 # 49 HIS H 126 9.057 123.930 2.787 0 U 3.687e+03 0.00e+00 - 0 47 48 1881 0 # 49 HIS H 127 8.524 128.128 4.906 0 U 1.744e+03 0.00e+00 - 0 9 10 1811 0 # 23 VAL H 128 8.524 128.128 1.862 0 U 5.415e+03 0.00e+00 - 0 9 10 1870 0 # 23 VAL H 129 8.524 128.128 4.130 0 U 1.144e+04 0.00e+00 - 0 9 10 1777 0 # 23 VAL H 130 8.312 116.329 4.253 0 U 3.818e+03 0.00e+00 - 0 141 142 1824 0 # 11 SER H 131 8.312 116.329 4.379 0 U 1.324e+03 0.00e+00 - 0 141 142 1834 0 # 11 SER H 132 8.312 116.329 3.879 0 U 2.398e+03 0.00e+00 - 0 141 142 1887 0 # 11 SER H 133 8.234 119.720 0.943 0 U 8.301e+02 0.00e+00 - 0 109 110 2058 0 # 21 THR H 134 8.234 119.720 1.869 0 U 9.080e+02 0.00e+00 - 0 109 110 1871 0 # 21 THR H 135 8.234 119.720 3.848 0 U 3.238e+03 0.00e+00 - 0 109 110 1849 0 # 21 THR H 136 8.234 119.720 4.898 0 U 1.121e+03 0.00e+00 - 0 109 110 1775 0 # 21 THR H 137 8.234 119.720 4.219 0 U 7.795e+03 0.00e+00 - 0 109 110 1812 0 # 21 THR H 138 8.203 120.924 4.271 0 U 5.472e+03 0.00e+00 - 0 93 94 1805 0 # 74 GLU H 139 8.203 120.924 1.567 0 U 8.592e+02 0.00e+00 - 0 0 0 0 0 # 74 GLU H 140 8.203 120.924 1.412 0 U 1.847e+03 0.00e+00 - 0 93 94 1922 0 # 74 GLU H 141 7.206 83.362 1.710 0 U -1.154e+03 0.00e+00 - 0 2265 2266 1914 0 # 62 ARG HE 142 7.206 83.362 1.408 0 U -5.328e+02 0.00e+00 - 0 2265 2266 2012 0 # 62 ARG HE 143 7.206 83.362 1.515 0 U -7.858e+02 0.00e+00 - 0 2265 2266 2011 0 # 62 ARG HE 144 7.900 121.120 8.267 0 U 3.166e+03 0.00e+00 - 0 89 90 95 0 # 71 ALA H 145 9.031 124.689 4.911 0 U 7.249e+03 0.00e+00 - 0 41 42 1788 0 # 63 TYR H 146 9.031 124.689 6.799 0 U 2.037e+03 0.00e+00 - 0 41 42 2212 0 # 63 TYR H 147 9.031 124.689 2.691 0 U 2.712e+03 0.00e+00 - 0 41 42 1868 0 # 63 TYR H 148 9.031 124.689 1.724 0 U 1.312e+03 0.00e+00 - 0 41 42 1914 0 # 63 TYR H 149 8.122 121.734 4.457 0 U 3.009e+03 0.00e+00 - 0 81 82 1800 0 # 16 ILE H 150 8.122 121.734 1.859 0 U 1.605e+03 0.00e+00 - 0 81 82 1859 0 # 16 ILE H 151 8.122 121.734 0.872 0 U 7.477e+02 0.00e+00 - 0 81 82 2050 0 # 16 ILE H 152 8.503 116.702 3.628 0 U 4.756e+03 0.00e+00 - 0 135 136 1844 0 # 57 GLY H 153 8.503 116.702 4.073 0 U 2.913e+03 0.00e+00 - 0 135 136 1838 0 # 57 GLY H 154 8.503 116.702 4.260 0 U 7.658e+03 0.00e+00 - 0 135 136 1822 0 # 57 GLY H 155 9.192 119.958 2.037 0 U 7.497e+02 0.00e+00 - 0 101 102 1856 0 # 54 VAL H 156 9.192 119.958 0.781 0 U 3.082e+03 0.00e+00 - 0 101 102 1999 0 # 54 VAL H 157 9.192 119.958 1.184 0 U 5.623e+02 0.00e+00 - 0 101 102 1998 0 # 54 VAL H 158 9.192 119.958 4.347 0 U 1.475e+03 0.00e+00 - 0 101 102 1786 0 # 54 VAL H 159 9.192 119.958 2.849 0 U 3.230e+03 0.00e+00 - 0 101 102 1869 0 # 54 VAL H 160 9.192 119.958 5.898 0 U 6.058e+03 0.00e+00 - 0 101 102 1809 0 # 54 VAL H 161 8.282 125.387 4.615 0 U 2.612e+03 0.00e+00 - 0 33 34 1785 0 # 10 GLU H 162 8.136 121.762 4.155 0 U 8.158e+03 0.00e+00 - 0 1158 1159 1836 0 # 62 ARG H 163 8.136 121.762 4.911 0 U 2.046e+03 0.00e+00 - 0 0 0 0 0 # 62 ARG H 164 8.136 121.762 1.218 0 U 1.708e+03 0.00e+00 - 0 1158 1159 1932 0 # 62 ARG H 165 9.589 121.895 6.855 0 U 1.463e+03 0.00e+00 - 0 75 76 2208 0 # 58 TYR H 166 9.589 121.895 3.617 0 U 6.582e+02 0.00e+00 - 0 75 76 1844 0 # 58 TYR H 167 9.589 121.895 4.407 0 U 1.567e+03 0.00e+00 - 0 75 76 1817 0 # 58 TYR H 168 9.589 121.895 2.390 0 U 1.105e+03 0.00e+00 - 0 75 76 1902 0 # 58 TYR H 169 9.589 121.895 1.788 0 U 2.310e+03 0.00e+00 - 0 75 76 1925 0 # 58 TYR H 170 7.638 117.697 3.687 0 U 3.699e+03 0.00e+00 - 0 129 130 1846 0 # 40 HIS H 171 7.638 117.697 4.380 0 U 6.315e+03 0.00e+00 - 0 129 130 1840 0 # 40 HIS H 172 7.638 117.697 5.008 0 U 2.293e+03 0.00e+00 - 0 129 130 2099 0 # 40 HIS H 173 7.638 117.697 3.018 0 U 7.346e+02 0.00e+00 - 0 129 130 2100 0 # 40 HIS H 174 7.638 117.697 12.147 0 U 5.239e+02 0.00e+00 - 0 129 130 2258 0 # 40 HIS H 175 7.380 108.868 3.841 0 U 4.216e+03 0.00e+00 - 0 193 194 1848 0 # 34 GLY H 176 7.380 108.868 3.567 0 U 3.881e+03 0.00e+00 - 0 193 194 1845 0 # 34 GLY H 177 8.526 123.334 2.383 0 U 5.367e+02 0.00e+00 - 0 65 66 2115 0 # 4 GLN H 178 8.526 123.334 1.803 0 U 8.938e+02 0.00e+00 - 0 65 66 1862 0 # 4 GLN H 179 8.526 123.334 2.080 0 U 5.409e+02 0.00e+00 - 0 65 66 2112 0 # 4 GLN H 180 8.526 123.334 4.612 0 U 1.201e+03 0.00e+00 - 0 65 66 2097 0 # 4 GLN H 181 8.526 123.334 4.321 0 U 4.773e+03 0.00e+00 - 0 65 66 1795 0 # 4 GLN H 182 8.526 123.334 1.920 0 U 1.493e+03 0.00e+00 - 0 65 66 2113 0 # 4 GLN H 183 8.900 125.965 2.849 0 U 2.788e+03 0.00e+00 - 0 25 26 1927 0 # 56 CYS H 184 8.900 125.965 5.348 0 U 6.235e+03 0.00e+00 - 0 25 26 1782 0 # 56 CYS H 185 8.900 125.965 1.923 0 U 1.056e+03 0.00e+00 - 0 25 26 1854 0 # 56 CYS H 186 8.900 125.965 4.229 0 U 1.296e+03 0.00e+00 - 0 25 26 1822 0 # 56 CYS H 187 8.900 125.965 3.347 0 U 2.708e+03 0.00e+00 - 0 25 26 1904 0 # 56 CYS H 188 8.028 117.793 4.407 0 U 5.274e+02 0.00e+00 - 0 123 124 1817 0 # 59 CYS H 189 8.028 117.793 3.351 0 U 1.958e+03 0.00e+00 - 0 0 0 0 0 # 59 CYS H 190 8.028 117.793 2.407 0 U 8.070e+02 0.00e+00 - 0 123 124 1902 0 # 59 CYS H 191 8.028 117.793 1.786 0 U 2.515e+03 0.00e+00 - 0 123 124 1925 0 # 59 CYS H 192 8.028 117.793 5.039 0 U 1.801e+03 0.00e+00 - 0 123 124 1819 0 # 59 CYS H 193 8.028 117.793 3.131 0 U 8.271e+02 0.00e+00 - 0 123 124 2003 0 # 59 CYS H 194 6.985 111.927 4.072 0 U 1.457e+03 0.00e+00 - 0 171 172 1829 0 # 26 THR H 195 6.985 111.927 4.720 0 U 1.724e+03 0.00e+00 - 0 171 172 1820 0 # 26 THR H 196 6.985 111.927 3.891 0 U 5.758e+02 0.00e+00 - 0 171 172 1907 0 # 26 THR H 197 6.985 111.927 1.241 0 U 2.043e+03 0.00e+00 - 0 171 172 1951 0 # 26 THR H 198 8.568 123.701 1.597 0 U 6.562e+02 0.00e+00 - 0 57 58 2201 0 # 3 ARG H 199 8.299 126.317 4.533 0 U 6.854e+02 0.00e+00 - 0 19 20 2096 0 # 18 ALA H 200 8.299 126.317 4.256 0 U 5.624e+03 0.00e+00 - 0 19 20 1780 0 # 18 ALA H 201 8.299 126.317 1.289 0 U 3.226e+03 0.00e+00 - 0 19 20 2095 0 # 18 ALA H 202 9.020 129.421 4.243 0 U 1.221e+03 0.00e+00 - 0 1 2 1823 0 # 37 ALA H 203 9.020 129.421 1.454 0 U 4.062e+03 0.00e+00 - 0 1 2 1879 0 # 37 ALA H 204 9.020 129.421 3.882 0 U 4.648e+03 0.00e+00 - 0 1 2 1843 0 # 37 ALA H 205 9.020 129.421 3.757 0 U 2.287e+03 0.00e+00 - 0 1 2 1837 0 # 37 ALA H 206 10.106 128.335 7.464 0 U 2.247e+03 0.00e+00 - 0 2230 2231 2232 0 # 44 TRP HE1 207 10.106 128.335 7.222 0 U 5.673e+03 0.00e+00 - 0 2230 2231 2228 0 # 44 TRP HE1 208 8.267 125.428 1.393 0 U 3.162e+03 0.00e+00 - 0 213 214 1873 0 # 12 ALA H 209 8.267 125.428 4.348 0 U 3.427e+03 0.00e+00 - 0 213 214 1834 0 # 12 ALA H 210 8.267 125.428 3.879 0 U 8.613e+02 0.00e+00 - 0 213 214 1887 0 # 12 ALA H 211 8.013 128.072 4.444 0 U 1.057e+04 0.00e+00 - 0 11 12 1778 0 # 30 ALA H 212 8.013 128.072 -0.145 0 U 5.142e+03 0.00e+00 - 0 11 12 1860 0 # 30 ALA H 213 8.013 128.072 4.270 0 U 1.686e+03 0.00e+00 - 0 11 12 1792 0 # 30 ALA H 214 8.013 128.072 1.509 0 U 1.708e+03 0.00e+00 - 0 11 12 1851 0 # 30 ALA H 215 9.051 114.821 4.440 0 U 2.085e+03 0.00e+00 - 0 143 144 1825 0 # 33 GLY H 216 9.051 114.821 3.827 0 U 2.313e+03 0.00e+00 - 0 143 144 1848 0 # 33 GLY H 217 9.051 114.821 4.135 0 U 4.608e+03 0.00e+00 - 0 143 144 1842 0 # 33 GLY H 218 9.577 119.722 8.629 0 U 1.852e+03 0.00e+00 - 0 111 112 71 0 # 67 SER H 219 9.577 119.722 8.088 0 U 7.758e+02 0.00e+00 - 0 111 112 31 0 # 67 SER H 220 9.577 119.722 4.088 0 U 9.236e+02 0.00e+00 - 0 111 112 1917 0 # 67 SER H 221 9.577 119.722 3.782 0 U 7.246e+02 0.00e+00 - 0 111 112 1813 0 # 67 SER H 222 8.267 120.912 7.677 0 U 1.767e+03 0.00e+00 - 0 95 96 61 0 # 70 ALA H 223 8.267 120.912 7.900 0 U 1.559e+03 0.00e+00 - 0 95 96 89 0 # 70 ALA H 224 8.684 124.354 2.114 0 U 1.549e+03 0.00e+00 - 0 43 44 1858 0 # 44 TRP H 225 8.684 124.354 4.870 0 U 1.284e+03 0.00e+00 - 0 43 44 1781 0 # 44 TRP H 226 8.684 124.354 7.222 0 U 1.429e+03 0.00e+00 - 0 43 44 2228 0 # 44 TRP H 227 8.684 124.354 4.492 0 U 9.511e+03 0.00e+00 - 0 43 44 1789 0 # 44 TRP H 228 8.874 129.267 1.785 0 U 2.784e+03 0.00e+00 - 0 3 4 1850 0 # 22 VAL H 229 8.874 129.267 3.854 0 U 5.317e+02 0.00e+00 - 0 3 4 1849 0 # 22 VAL H 230 8.874 129.267 0.617 0 U 2.074e+03 0.00e+00 - 0 3 4 1943 0 # 22 VAL H 231 8.874 129.267 4.883 0 U 7.261e+03 0.00e+00 - 0 3 4 1775 0 # 22 VAL H 232 8.874 129.267 4.130 0 U 1.029e+03 0.00e+00 - 0 3 4 1777 0 # 22 VAL H 233 8.514 121.618 4.412 0 U 5.512e+03 0.00e+00 - 0 83 84 1801 0 # 6 LYS H 234 7.801 116.738 4.243 0 U 1.515e+03 0.00e+00 - 0 137 138 1823 0 # 38 LEU H 235 7.801 116.738 1.450 0 U 1.575e+03 0.00e+00 - 0 137 138 1879 0 # 38 LEU H 236 7.801 116.738 4.442 0 U 2.418e+03 0.00e+00 - 0 137 138 1831 0 # 38 LEU H 237 7.610 120.026 2.937 0 U 6.402e+02 0.00e+00 - 0 103 104 1924 0 # 28 LYS H 238 7.610 120.026 1.502 0 U 7.909e+02 0.00e+00 - 0 103 104 1953 0 # 28 LYS H 239 7.610 120.026 1.843 0 U 3.347e+03 0.00e+00 - 0 103 104 1861 0 # 28 LYS H 240 7.610 120.026 5.363 0 U 1.858e+03 0.00e+00 - 0 103 104 1793 0 # 28 LYS H 241 7.610 120.026 4.602 0 U 4.131e+03 0.00e+00 - 0 0 0 0 0 # 28 LYS H 242 7.610 120.026 3.721 0 U 5.288e+02 0.00e+00 - 0 103 104 1901 0 # 28 LYS H 243 8.568 123.701 1.755 0 U 1.362e+03 0.00e+00 - 0 0 0 0 0 # 3 ARG H 244 8.568 123.701 4.349 0 U 3.118e+03 0.00e+00 - 0 57 58 1795 0 # 3 ARG H 245 8.514 121.618 1.780 0 U 2.412e+03 0.00e+00 - 0 83 84 1880 0 # 6 LYS H 246 8.145 114.735 1.947 0 U 6.482e+02 0.00e+00 - 0 0 0 0 0 # 7 THR H 247 8.145 114.735 1.799 0 U 5.175e+02 0.00e+00 - 0 0 0 0 0 # 7 THR H 248 8.145 114.735 4.318 0 U 5.383e+03 0.00e+00 - 0 0 0 0 0 # 7 THR H 249 8.487 123.098 1.793 0 U 1.617e+03 0.00e+00 - 0 0 0 0 0 # 8 ARG H 250 8.372 119.485 4.142 0 U 1.762e+03 0.00e+00 - 0 0 0 0 0 # 9 GLN H 251 8.372 119.485 1.561 0 U 6.291e+02 0.00e+00 - 0 0 0 0 0 # 9 GLN H 252 8.372 119.485 3.027 0 U 7.397e+02 0.00e+00 - 0 0 0 0 0 # 9 GLN H 253 8.191 119.554 4.278 0 U 3.920e+03 0.00e+00 - 0 0 0 0 0 # 13 ARG H 254 8.372 117.140 4.476 0 U 3.451e+03 0.00e+00 - 0 0 0 0 0 # 15 SER H 255 8.320 121.522 1.881 0 U 5.375e+03 0.00e+00 - 0 85 86 1871 0 # 20 GLU H 256 8.320 121.522 2.222 0 U 1.304e+03 0.00e+00 - 0 0 0 0 0 # 20 GLU H 257 8.874 129.267 0.944 0 U 2.443e+03 0.00e+00 - 0 0 0 0 0 # 22 VAL H 258 8.874 129.267 5.409 0 U 1.906e+03 0.00e+00 - 0 3 4 1807 0 # 22 VAL H 259 8.524 128.128 0.854 0 U 5.367e+03 0.00e+00 - 0 0 0 0 0 # 23 VAL H 260 8.786 119.910 0.727 0 U 5.592e+03 0.00e+00 - 0 107 108 1949 0 # 24 VAL H 261 8.786 119.910 4.219 0 U 1.103e+03 0.00e+00 - 0 107 108 1784 0 # 24 VAL H 262 8.786 119.910 4.888 0 U 1.030e+04 0.00e+00 - 0 0 0 0 0 # 24 VAL H 263 8.786 119.910 8.083 0 U 7.185e+02 0.00e+00 - 0 107 108 31 0 # 24 VAL H 264 8.770 113.359 0.712 0 U 1.020e+03 0.00e+00 - 0 153 154 1949 0 # 25 SER H 265 8.770 113.359 1.021 0 U 1.078e+03 0.00e+00 - 0 153 154 1948 0 # 25 SER H 266 8.770 113.359 6.973 0 U 3.898e+03 0.00e+00 - 0 153 154 171 0 # 25 SER H 267 6.985 111.927 0.694 0 U 3.778e+03 0.00e+00 - 0 171 172 1949 0 # 26 THR H 268 6.985 111.927 1.036 0 U 8.070e+02 0.00e+00 - 0 171 172 1948 0 # 26 THR H 269 6.985 111.927 2.226 0 U 4.182e+03 0.00e+00 - 0 171 172 1882 0 # 26 THR H 270 6.985 111.927 4.858 0 U 1.138e+03 0.00e+00 - 0 171 172 1828 0 # 26 THR H 271 6.985 111.927 8.764 0 U 4.841e+03 0.00e+00 - 0 171 172 153 0 # 26 THR H 272 8.395 117.300 1.253 0 U 7.859e+02 0.00e+00 - 0 131 132 1951 0 # 27 TRP H 273 8.395 117.300 4.677 0 U 6.251e+03 0.00e+00 - 0 0 0 0 0 # 27 TRP H 274 8.395 117.300 7.596 0 U 4.392e+03 0.00e+00 - 0 131 132 103 0 # 27 TRP H 275 9.871 127.903 4.805 0 U 8.683e+02 0.00e+00 - 0 0 0 0 0 # 27 TRP HE1 276 9.871 127.903 6.826 0 U 2.406e+03 0.00e+00 - 0 2218 2219 2220 0 # 27 TRP HE1 277 7.610 120.026 0.318 0 U 6.042e+02 0.00e+00 - 0 0 0 0 0 # 28 LYS H 278 7.610 120.026 1.240 0 U 8.271e+02 0.00e+00 - 0 103 104 1951 0 # 28 LYS H 279 7.610 120.026 4.761 0 U 9.293e+02 0.00e+00 - 0 0 0 0 0 # 28 LYS H 280 7.610 120.026 8.378 0 U 4.500e+03 0.00e+00 - 0 103 104 131 0 # 28 LYS H 281 9.121 123.563 0.290 0 U 1.995e+03 0.00e+00 - 0 0 0 0 0 # 29 VAL H 282 9.121 123.563 0.693 0 U 6.070e+02 0.00e+00 - 0 0 0 0 0 # 29 VAL H 283 9.121 123.563 1.631 0 U 1.182e+03 0.00e+00 - 0 59 60 1903 0 # 29 VAL H 284 9.121 123.563 4.832 0 U 6.482e+02 0.00e+00 - 0 0 0 0 0 # 29 VAL H 285 9.121 123.563 4.977 0 U 9.236e+02 0.00e+00 - 0 59 60 1779 0 # 29 VAL H 286 9.121 123.563 7.228 0 U 7.819e+02 0.00e+00 - 0 59 60 2239 0 # 29 VAL H 287 9.121 123.563 9.627 0 U 2.338e+03 0.00e+00 - 0 59 60 21 0 # 29 VAL H 288 8.013 128.072 0.322 0 U 1.553e+03 0.00e+00 - 0 11 12 1961 0 # 30 ALA H 289 8.809 123.729 0.730 0 U 7.748e+02 0.00e+00 - 0 0 0 0 0 # 31 CYS H 290 8.809 123.729 1.022 0 U 1.231e+03 0.00e+00 - 0 55 56 1983 0 # 31 CYS H 291 8.809 123.729 1.575 0 U 6.653e+02 0.00e+00 - 0 0 0 0 0 # 31 CYS H 292 8.809 123.729 2.094 0 U 6.177e+02 0.00e+00 - 0 55 56 1858 0 # 31 CYS H 293 8.809 123.729 4.875 0 U 8.592e+02 0.00e+00 - 0 55 56 1781 0 # 31 CYS H 294 8.809 123.729 8.439 0 U 1.943e+03 0.00e+00 - 0 0 0 0 0 # 31 CYS H 295 8.461 128.703 9.040 0 U 4.949e+03 0.00e+00 - 0 5 6 143 0 # 32 ASP H 296 9.051 114.821 8.461 0 U 5.062e+03 0.00e+00 - 0 143 144 5 0 # 33 GLY H 297 7.380 108.868 1.725 0 U 1.983e+03 0.00e+00 - 0 193 194 1884 0 # 34 GLY H 298 7.380 108.868 4.213 0 U 3.517e+03 0.00e+00 - 0 193 194 1839 0 # 34 GLY H 299 7.380 108.868 4.380 0 U 2.327e+03 0.00e+00 - 0 193 194 1840 0 # 34 GLY H 300 8.317 118.065 0.974 0 U 5.672e+02 0.00e+00 - 0 121 122 1971 0 # 35 GLU H 301 8.317 118.065 1.731 0 U 1.684e+03 0.00e+00 - 0 121 122 1884 0 # 35 GLU H 302 8.317 118.065 4.206 0 U 5.319e+03 0.00e+00 - 0 0 0 0 0 # 35 GLU H 303 8.814 111.849 4.786 0 U 1.493e+03 0.00e+00 - 0 0 0 0 0 # 36 GLY H 304 9.020 129.421 4.785 0 U 7.306e+03 0.00e+00 - 0 0 0 0 0 # 37 ALA H 305 9.020 129.421 7.785 0 U 1.352e+03 0.00e+00 - 0 1 2 137 0 # 37 ALA H 306 7.801 116.738 0.960 0 U 1.223e+03 0.00e+00 - 0 137 138 1971 0 # 38 LEU H 307 7.801 116.738 1.716 0 U 9.192e+03 0.00e+00 - 0 0 0 0 0 # 38 LEU H 308 7.801 116.738 9.012 0 U 1.324e+03 0.00e+00 - 0 137 138 1 0 # 38 LEU H 309 7.802 110.465 1.718 0 U 9.606e+02 0.00e+00 - 0 0 0 0 0 # 39 GLY H 310 7.638 117.697 3.821 0 U 2.117e+03 0.00e+00 - 0 129 130 1848 0 # 40 HIS H 311 7.638 117.697 4.124 0 U 7.919e+02 0.00e+00 - 0 129 130 1842 0 # 40 HIS H 312 8.432 125.905 4.262 0 U 1.012e+04 0.00e+00 - 0 27 28 1783 0 # 42 ARG H 313 8.443 124.931 0.727 0 U 1.989e+03 0.00e+00 - 0 39 40 1975 0 # 43 VAL H 314 8.443 124.931 0.845 0 U 1.221e+03 0.00e+00 - 0 39 40 1976 0 # 43 VAL H 315 8.443 124.931 1.031 0 U 2.772e+03 0.00e+00 - 0 0 0 0 0 # 43 VAL H 316 8.443 124.931 7.683 0 U 8.050e+02 0.00e+00 - 0 39 40 2247 0 # 43 VAL H 317 8.443 124.931 8.801 0 U 2.009e+03 0.00e+00 - 0 39 40 55 0 # 43 VAL H 318 8.684 124.354 1.039 0 U 2.210e+03 0.00e+00 - 0 0 0 0 0 # 44 TRP H 319 8.684 124.354 3.005 0 U 4.489e+03 0.00e+00 - 0 43 44 1853 0 # 44 TRP H 320 9.638 126.219 1.596 0 U 5.407e+03 0.00e+00 - 0 0 0 0 0 # 45 LEU H 321 9.638 126.219 4.258 0 U 1.215e+03 0.00e+00 - 0 21 22 1792 0 # 45 LEU H 322 9.638 126.219 7.219 0 U 9.307e+02 0.00e+00 - 0 21 22 2239 0 # 45 LEU H 323 9.638 126.219 9.113 0 U 1.710e+03 0.00e+00 - 0 21 22 59 0 # 45 LEU H 324 8.711 117.875 0.726 0 U 7.668e+02 0.00e+00 - 0 125 126 1986 0 # 46 SER H 325 8.711 117.875 1.006 0 U 8.673e+02 0.00e+00 - 0 125 126 1988 0 # 46 SER H 326 8.711 117.875 1.176 0 U 1.007e+03 0.00e+00 - 0 125 126 1998 0 # 46 SER H 327 8.711 117.875 1.599 0 U 1.225e+03 0.00e+00 - 0 125 126 1903 0 # 46 SER H 328 8.921 127.407 0.663 0 U 2.105e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE H 329 8.921 127.407 5.352 0 U 1.196e+03 0.00e+00 - 0 15 16 1793 0 # 47 ILE H 330 9.199 114.529 4.790 0 U 1.674e+03 0.00e+00 - 0 0 0 0 0 # 50 GLU H 331 9.199 114.529 6.672 0 U 2.824e+03 0.00e+00 - 0 147 148 197 0 # 50 GLU H 332 6.680 106.231 7.821 0 U 5.287e+03 0.00e+00 - 0 197 198 195 0 # 51 THR H 333 6.680 106.231 9.197 0 U 1.929e+03 0.00e+00 - 0 197 198 147 0 # 51 THR H 334 7.835 106.978 0.661 0 U 1.457e+03 0.00e+00 - 0 195 196 2106 0 # 52 GLY H 335 7.835 106.978 2.054 0 U 9.790e+02 0.00e+00 - 0 195 196 1892 0 # 52 GLY H 336 7.835 106.978 6.672 0 U 6.251e+03 0.00e+00 - 0 195 196 197 0 # 52 GLY H 337 7.835 106.978 7.050 0 U 2.031e+03 0.00e+00 - 0 195 196 151 0 # 52 GLY H 338 7.066 113.541 0.661 0 U 2.387e+03 0.00e+00 - 0 0 0 0 0 # 53 PHE H 339 7.066 113.541 1.039 0 U 7.618e+02 0.00e+00 - 0 151 152 1995 0 # 53 PHE H 340 7.066 113.541 2.823 0 U 2.290e+03 0.00e+00 - 0 0 0 0 0 # 53 PHE H 341 7.066 113.541 3.525 0 U 9.847e+02 0.00e+00 - 0 151 152 2089 0 # 53 PHE H 342 7.066 113.541 4.036 0 U 9.336e+02 0.00e+00 - 0 151 152 1885 0 # 53 PHE H 343 7.066 113.541 7.823 0 U 2.563e+03 0.00e+00 - 0 151 152 195 0 # 53 PHE H 344 9.192 119.958 0.643 0 U 1.209e+03 0.00e+00 - 0 0 0 0 0 # 54 VAL H 345 9.192 119.958 6.846 0 U 1.033e+03 0.00e+00 - 0 101 102 2240 0 # 54 VAL H 346 8.424 125.149 1.176 0 U 4.795e+03 0.00e+00 - 0 37 38 1998 0 # 55 GLU H 347 8.424 125.149 1.907 0 U 3.858e+03 0.00e+00 - 0 37 38 1854 0 # 55 GLU H 348 8.503 116.702 1.006 0 U 1.619e+03 0.00e+00 - 0 135 136 1988 0 # 57 GLY H 349 8.503 116.702 9.578 0 U 2.222e+03 0.00e+00 - 0 135 136 75 0 # 57 GLY H 350 9.589 121.895 8.025 0 U 4.148e+03 0.00e+00 - 0 75 76 123 0 # 58 TYR H 351 9.589 121.895 8.499 0 U 1.895e+03 0.00e+00 - 0 75 76 135 0 # 58 TYR H 352 8.028 117.793 2.894 0 U 8.060e+02 0.00e+00 - 0 0 0 0 0 # 59 CYS H 353 8.028 117.793 9.583 0 U 4.949e+03 0.00e+00 - 0 123 124 75 0 # 59 CYS H 354 8.089 117.729 8.318 0 U 2.965e+03 0.00e+00 - 0 127 128 91 0 # 60 ASP H 355 8.331 121.124 1.253 0 U 1.734e+03 0.00e+00 - 0 0 0 0 0 # 61 ARG H 356 8.331 121.124 1.756 0 U 4.466e+03 0.00e+00 - 0 91 92 1909 0 # 61 ARG H 357 8.331 121.124 2.876 0 U 1.266e+03 0.00e+00 - 0 0 0 0 0 # 61 ARG H 358 8.331 121.124 3.348 0 U 1.646e+03 0.00e+00 - 0 91 92 1904 0 # 61 ARG H 359 7.355 85.389 1.275 0 U -5.285e+02 0.00e+00 - 0 2263 2264 2005 0 # 61 ARG HE 360 7.355 85.389 6.560 0 U -7.467e+02 0.00e+00 - 0 0 0 0 0 # 61 ARG HE 361 8.136 121.762 1.724 0 U 3.687e+03 0.00e+00 - 0 0 0 0 0 # 62 ARG H 362 7.206 83.362 2.876 0 U -1.045e+03 0.00e+00 - 0 0 0 0 0 # 62 ARG HE 363 9.031 124.689 0.746 0 U 1.049e+03 0.00e+00 - 0 41 42 1999 0 # 63 TYR H 364 9.031 124.689 1.522 0 U 1.039e+03 0.00e+00 - 0 41 42 2011 0 # 63 TYR H 365 9.031 124.689 1.419 0 U 8.895e+02 0.00e+00 - 0 41 42 2012 0 # 63 TYR H 366 9.031 124.689 5.381 0 U 1.858e+03 0.00e+00 - 0 0 0 0 0 # 63 TYR H 367 9.031 124.689 9.184 0 U 2.672e+03 0.00e+00 - 0 41 42 101 0 # 63 TYR H 368 8.885 120.897 1.794 0 U 6.542e+02 0.00e+00 - 0 0 0 0 0 # 64 ILE H 369 8.885 120.897 4.898 0 U 2.389e+03 0.00e+00 - 0 97 98 1811 0 # 64 ILE H 370 8.844 126.311 0.669 0 U 2.503e+03 0.00e+00 - 0 0 0 0 0 # 65 HIS H 371 8.844 126.311 0.913 0 U 1.827e+03 0.00e+00 - 0 17 18 2123 0 # 65 HIS H 372 8.844 126.311 1.537 0 U 7.095e+02 0.00e+00 - 0 0 0 0 0 # 65 HIS H 373 8.844 126.311 2.804 0 U 7.527e+02 0.00e+00 - 0 0 0 0 0 # 65 HIS H 374 8.844 126.311 5.901 0 U 7.969e+02 0.00e+00 - 0 17 18 1809 0 # 65 HIS H 375 8.088 125.708 0.784 0 U 1.666e+03 0.00e+00 - 0 31 32 2260 0 # 66 GLU H 376 8.088 125.708 1.747 0 U 3.355e+03 0.00e+00 - 0 31 32 2021 0 # 66 GLU H 377 8.088 125.708 8.783 0 U 1.212e+03 0.00e+00 - 0 31 32 107 0 # 66 GLU H 378 8.088 125.708 9.577 0 U 5.580e+02 0.00e+00 - 0 31 32 111 0 # 66 GLU H 379 9.577 119.722 1.708 0 U 8.080e+02 0.00e+00 - 0 111 112 2021 0 # 67 SER H 380 9.577 119.722 1.927 0 U 8.966e+02 0.00e+00 - 0 111 112 2020 0 # 67 SER H 381 9.577 119.722 4.316 0 U 3.138e+03 0.00e+00 - 0 0 0 0 0 # 67 SER H 382 9.577 119.722 4.786 0 U 2.973e+03 0.00e+00 - 0 0 0 0 0 # 67 SER H 383 9.577 119.722 7.841 0 U 5.189e+02 0.00e+00 - 0 0 0 0 0 # 67 SER H 384 8.629 122.742 1.413 0 U 8.602e+02 0.00e+00 - 0 71 72 1867 0 # 68 PHE H 385 8.629 122.742 4.291 0 U 6.402e+02 0.00e+00 - 0 71 72 1797 0 # 68 PHE H 386 7.677 123.591 0.775 0 U 8.767e+02 0.00e+00 - 0 61 62 2260 0 # 69 ALA H 387 7.677 123.591 0.915 0 U 9.847e+02 0.00e+00 - 0 61 62 2123 0 # 69 ALA H 388 7.677 123.591 3.784 0 U 6.542e+02 0.00e+00 - 0 61 62 1813 0 # 69 ALA H 389 7.677 123.591 4.316 0 U 6.984e+02 0.00e+00 - 0 61 62 1797 0 # 69 ALA H 390 8.267 120.912 1.381 0 U 9.317e+03 0.00e+00 - 0 0 0 0 0 # 70 ALA H 391 8.267 120.912 4.193 0 U 5.737e+03 0.00e+00 - 0 0 0 0 0 # 70 ALA H 392 7.900 121.120 1.412 0 U 8.204e+03 0.00e+00 - 0 0 0 0 0 # 71 ALA H 393 7.900 121.120 4.223 0 U 5.938e+03 0.00e+00 - 0 0 0 0 0 # 71 ALA H 394 7.900 121.120 4.792 0 U 1.286e+03 0.00e+00 - 0 0 0 0 0 # 71 ALA H 395 8.049 118.320 4.231 0 U 7.272e+03 0.00e+00 - 0 0 0 0 0 # 72 LYS H 396 8.049 118.320 4.799 0 U 1.242e+03 0.00e+00 - 0 0 0 0 0 # 72 LYS H 397 8.027 121.881 0.816 0 U 1.010e+03 0.00e+00 - 0 0 0 0 0 # 73 LEU H 398 8.027 121.881 1.571 0 U 6.356e+03 0.00e+00 - 0 0 0 0 0 # 73 LEU H 399 8.027 121.881 1.785 0 U 1.254e+03 0.00e+00 - 0 79 80 1918 0 # 73 LEU H 400 8.027 121.881 4.256 0 U 6.789e+03 0.00e+00 - 0 0 0 0 0 # 73 LEU H 401 8.027 121.881 4.784 0 U 8.743e+02 0.00e+00 - 0 0 0 0 0 # 73 LEU H 402 8.203 120.924 1.866 0 U 4.329e+03 0.00e+00 - 0 0 0 0 0 # 74 GLU H 403 8.203 120.924 2.161 0 U 8.895e+02 0.00e+00 - 0 0 0 0 0 # 74 GLU H 404 8.347 124.298 0.855 0 U 5.488e+02 0.00e+00 - 0 45 46 2050 0 405 8.524 128.128 0.637 0 U 9.449e+02 0.00e+00 - 0 9 10 1943 0 406 8.654 85.152 -0.150 0 U -5.683e+02 0.00e+00 - 0 2261 2262 1860 0 ; save_ save_13Cali_peaklist _Saveframe_category spectral_peak_list loop_ _Software_label $CARA $CYANA $XEASY stop_ _Experiment_label "3D 1H-15N/13C NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H aliphatic 2 C aliphatic 3 H all stop_ _Sample_label $NC _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 C13 #INAME 3 H1 1 0.738 14.433 8.877 0 U -6.443e+02 0.00e+00 - 0 0 0 0 0 # 64 ILE HD1 2 0.738 14.433 1.568 0 U -6.612e+03 0.00e+00 - 0 2127 2126 2125 0 # 64 ILE HD1 3 4.155 58.637 1.762 0 U -1.693e+03 0.00e+00 - 0 1836 966 1909 0 # 61 ARG HA 4 4.155 58.637 8.331 0 U -1.188e+03 0.00e+00 - 0 1836 966 91 0 # 61 ARG HA 5 4.155 58.637 1.905 0 U -2.538e+03 0.00e+00 - 0 1836 966 2006 0 # 61 ARG HA 6 4.155 58.637 8.136 0 U -7.851e+03 0.00e+00 - 0 1836 966 1158 0 # 61 ARG HA 7 2.862 30.863 8.900 0 U 2.837e+03 0.00e+00 - 0 1927 833 25 0 # 56 CYS HB3 8 2.862 30.863 4.260 0 U 2.865e+03 0.00e+00 - 0 1927 833 1822 0 # 56 CYS HB3 9 2.862 30.863 3.360 0 U 1.498e+04 0.00e+00 - 0 1927 833 1904 0 # 56 CYS HB3 10 4.249 70.125 8.487 0 U -2.141e+03 0.00e+00 - 0 1863 1093 69 0 # 7 THR HB 11 4.249 70.125 8.145 0 U -7.738e+02 0.00e+00 - 0 1863 1093 145 0 # 7 THR HB 12 4.249 70.125 1.201 0 U -4.465e+03 0.00e+00 - 0 1863 1093 2037 0 # 7 THR HB 13 4.221 53.124 8.251 0 U -3.527e+03 0.00e+00 - 0 1803 976 95 0 # 70 ALA HA 14 1.618 27.044 3.188 0 U 5.769e+03 0.00e+00 - 0 2041 2040 2043 0 # 13 ARG HG 15 4.316 58.794 2.423 0 U -1.500e+03 0.00e+00 - 0 1833 1097 1992 0 # 50 GLU HA 16 4.316 58.794 2.077 0 U -8.816e+03 0.00e+00 - 0 1833 1097 1886 0 # 50 GLU HA 17 4.316 58.794 9.199 0 U -3.008e+03 0.00e+00 - 0 1833 1097 147 0 # 50 GLU HA 18 4.316 58.794 2.319 0 U -2.972e+03 0.00e+00 - 0 1833 1097 1993 0 # 50 GLU HA 19 2.937 29.145 8.395 0 U 1.288e+03 0.00e+00 - 0 1924 1060 131 0 # 27 TRP HB3 20 2.937 29.145 3.721 0 U 1.266e+04 0.00e+00 - 0 1924 1060 1901 0 # 27 TRP HB3 21 2.060 32.147 2.476 0 U 1.234e+04 0.00e+00 - 0 1892 2083 1915 0 # 48 PRO HB2 22 2.060 32.147 4.487 0 U 2.111e+03 0.00e+00 - 0 1892 2083 1791 0 # 48 PRO HB2 23 2.060 32.147 3.533 0 U 1.278e+03 0.00e+00 - 0 1892 2083 2089 0 # 48 PRO HB2 24 2.423 36.549 4.299 0 U 1.033e+03 0.00e+00 - 0 1992 1991 1833 0 # 50 GLU HG2 25 2.423 36.549 2.077 0 U 6.918e+03 0.00e+00 - 0 1992 1991 1886 0 # 50 GLU HG2 26 4.457 58.163 3.840 0 U -4.130e+03 0.00e+00 - 0 1800 1064 1919 0 # 15 SER HA 27 3.072 43.876 1.762 0 U 1.759e+03 0.00e+00 - 0 2008 2007 1909 0 # 61 ARG HD2 28 3.072 43.876 7.355 0 U 1.569e+03 0.00e+00 - 0 2008 2007 2263 0 # 61 ARG HD2 29 3.072 43.876 1.905 0 U 2.242e+03 0.00e+00 - 0 2008 2007 2006 0 # 61 ARG HD2 30 3.072 43.876 2.876 0 U 1.691e+04 0.00e+00 - 0 2008 2007 2009 0 # 61 ARG HD2 31 0.964 21.841 3.848 0 U 6.661e+03 0.00e+00 - 0 2058 2057 1849 0 # 21 THR HG2 32 0.964 21.841 4.884 0 U 3.972e+03 0.00e+00 - 0 2058 2057 1775 0 # 21 THR HG2 33 1.560 26.834 4.284 0 U 2.499e+03 0.00e+00 - 0 2029 2028 1805 0 # 73 LEU HG 34 1.560 26.834 8.027 0 U 2.452e+03 0.00e+00 - 0 2029 2028 79 0 # 73 LEU HG 35 2.498 42.909 0.735 0 U 1.997e+03 0.00e+00 - 0 1978 1977 1975 0 # 42 ARG HD2 36 2.498 42.909 8.654 0 U 1.155e+03 0.00e+00 - 0 1978 1977 2261 0 # 42 ARG HD2 37 2.498 42.909 2.855 0 U 1.385e+04 0.00e+00 - 0 1978 1977 1979 0 # 42 ARG HD2 38 2.498 42.909 0.851 0 U 2.660e+03 0.00e+00 - 0 1978 1977 1976 0 # 42 ARG HD2 39 2.498 42.909 1.869 0 U 6.643e+02 0.00e+00 - 0 1978 1977 1973 0 # 42 ARG HD2 40 2.498 42.909 1.555 0 U 9.137e+02 0.00e+00 - 0 1978 1977 1857 0 # 42 ARG HD2 41 4.189 55.926 8.814 0 U -9.100e+03 0.00e+00 - 0 1830 1035 175 0 # 35 GLU HA 42 4.189 55.926 1.978 0 U -4.811e+03 0.00e+00 - 0 1830 1035 1883 0 # 35 GLU HA 43 4.189 55.926 8.317 0 U -3.868e+03 0.00e+00 - 0 1830 1035 121 0 # 35 GLU HA 44 4.189 55.926 1.869 0 U -5.254e+03 0.00e+00 - 0 1830 1035 1964 0 # 35 GLU HA 45 4.189 55.926 2.236 0 U -2.819e+03 0.00e+00 - 0 1830 1035 1966 0 # 35 GLU HA 46 2.236 32.066 8.320 0 U 1.181e+03 0.00e+00 - 0 1921 2067 85 0 # 19 PRO HB3 47 2.236 32.066 3.720 0 U 9.407e+02 0.00e+00 - 0 1921 2067 2072 0 # 19 PRO HB3 48 2.236 32.066 1.759 0 U 2.044e+04 0.00e+00 - 0 1921 2067 1898 0 # 19 PRO HB3 49 3.826 63.948 8.711 0 U -2.932e+03 0.00e+00 - 0 1889 1046 125 0 # 46 SER HB2 50 3.826 63.948 8.921 0 U -9.156e+02 0.00e+00 - 0 1889 1046 15 0 # 46 SER HB2 51 3.826 63.948 5.003 0 U -3.709e+03 0.00e+00 - 0 1889 1046 1779 0 # 46 SER HB2 52 4.319 61.089 8.629 0 U -9.781e+02 0.00e+00 - 0 1797 1011 71 0 # 67 SER HA 53 4.319 61.089 4.088 0 U -5.736e+03 0.00e+00 - 0 1797 1011 1917 0 # 67 SER HA 54 4.319 61.089 9.566 0 U -1.450e+03 0.00e+00 - 0 1797 1011 111 0 # 67 SER HA 55 2.935 29.640 8.684 0 U 1.583e+03 0.00e+00 - 0 1984 868 43 0 # 44 TRP HB3 56 1.585 26.450 9.638 0 U 1.078e+03 0.00e+00 - 0 1989 1990 21 0 # 45 LEU HG 57 1.585 26.450 4.777 0 U 6.974e+02 0.00e+00 - 0 1989 1990 1818 0 # 45 LEU HG 58 1.585 26.450 0.744 0 U 1.752e+04 0.00e+00 - 0 1989 1990 1986 0 # 45 LEU HG 59 1.585 26.450 1.302 0 U 2.193e+03 0.00e+00 - 0 1989 1990 1926 0 # 45 LEU HG 60 1.585 26.450 1.023 0 U 5.215e+03 0.00e+00 - 0 0 0 0 0 # 45 LEU HG 61 1.966 27.347 3.534 0 U 2.392e+03 0.00e+00 - 0 2070 2068 2073 0 # 19 PRO HG3 62 1.966 27.347 3.720 0 U 3.562e+03 0.00e+00 - 0 2070 2068 2072 0 # 19 PRO HG3 63 1.859 38.764 8.347 0 U 1.165e+03 0.00e+00 - 0 1859 947 45 0 # 16 ILE HB 64 1.859 38.764 4.185 0 U 2.660e+03 0.00e+00 - 0 1859 947 1790 0 # 16 ILE HB 65 1.859 38.764 1.154 0 U 1.316e+03 0.00e+00 - 0 1859 947 2051 0 # 16 ILE HB 66 1.859 38.764 1.395 0 U 2.435e+03 0.00e+00 - 0 1859 947 2052 0 # 16 ILE HB 67 1.027 20.752 8.443 0 U -8.986e+02 0.00e+00 - 0 1983 1981 39 0 # 43 VAL HG2 68 1.027 20.752 2.103 0 U -3.919e+03 0.00e+00 - 0 1983 1981 1858 0 # 43 VAL HG2 69 1.027 20.752 4.472 0 U -2.286e+03 0.00e+00 - 0 1983 1981 1789 0 # 43 VAL HG2 70 4.062 57.866 2.787 0 U -5.977e+03 0.00e+00 - 0 1827 877 1881 0 # 49 HIS HA 71 0.710 18.432 8.786 0 U -7.294e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL HG2 72 0.710 18.432 2.227 0 U -7.408e+03 0.00e+00 - 0 1949 1947 1882 0 # 24 VAL HG2 73 0.710 18.432 1.034 0 U -9.294e+03 0.00e+00 - 0 1949 1947 1948 0 # 24 VAL HG2 74 0.710 18.432 4.875 0 U -2.651e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL HG2 75 2.077 29.397 4.300 0 U 6.171e+03 0.00e+00 - 0 1886 1098 1833 0 # 50 GLU HB 76 2.077 29.397 6.680 0 U 6.472e+02 0.00e+00 - 0 1886 1098 197 0 # 50 GLU HB 77 2.077 29.397 9.199 0 U 2.367e+03 0.00e+00 - 0 1886 1098 147 0 # 50 GLU HB 78 2.383 33.366 2.080 0 U 6.854e+03 0.00e+00 - 0 2115 2114 2112 0 # 4 GLN HG 79 2.383 33.366 4.612 0 U 1.165e+03 0.00e+00 - 0 2115 2114 2097 0 # 4 GLN HG 80 2.383 33.366 8.526 0 U 6.482e+02 0.00e+00 - 0 2115 2114 65 0 # 4 GLN HG 81 2.383 33.366 1.920 0 U 3.307e+03 0.00e+00 - 0 2115 2114 2113 0 # 4 GLN HG 82 3.342 50.754 2.791 0 U -3.698e+03 0.00e+00 - 0 2080 2079 2101 0 # 41 PRO HD2 83 3.342 50.754 1.882 0 U -1.727e+03 0.00e+00 - 0 2080 2079 2078 0 # 41 PRO HD2 84 3.342 50.754 4.997 0 U -2.759e+03 0.00e+00 - 0 2080 2079 2099 0 # 41 PRO HD2 85 3.342 50.754 3.776 0 U -1.425e+04 0.00e+00 - 0 2080 2079 2081 0 # 41 PRO HD2 86 3.342 50.754 3.018 0 U -1.161e+03 0.00e+00 - 0 2080 2079 2100 0 # 41 PRO HD2 87 3.342 50.754 1.708 0 U -1.287e+03 0.00e+00 - 0 2080 2079 1890 0 # 41 PRO HD2 88 3.342 50.754 2.011 0 U -2.323e+03 0.00e+00 - 0 2080 2079 2077 0 # 41 PRO HD2 89 2.037 36.036 0.781 0 U 4.886e+03 0.00e+00 - 0 1856 992 1999 0 # 54 VAL HB 90 2.037 36.036 1.184 0 U 5.287e+03 0.00e+00 - 0 1856 992 1998 0 # 54 VAL HB 91 2.037 36.036 4.359 0 U 3.977e+03 0.00e+00 - 0 1856 992 1786 0 # 54 VAL HB 92 4.253 56.916 2.262 0 U -1.540e+03 0.00e+00 - 0 1824 847 2039 0 # 10 GLU HA 93 2.476 32.147 4.472 0 U 4.642e+03 0.00e+00 - 0 1915 2083 1791 0 # 48 PRO HB3 94 2.476 32.147 1.900 0 U 3.500e+03 0.00e+00 - 0 1915 2083 2086 0 # 48 PRO HB3 95 1.978 30.591 8.814 0 U 1.199e+03 0.00e+00 - 0 1883 1036 175 0 # 35 GLU HB2 96 1.978 30.591 8.317 0 U 4.006e+03 0.00e+00 - 0 0 0 0 0 # 35 GLU HB2 97 4.487 62.467 2.060 0 U -3.004e+03 0.00e+00 - 0 1791 2082 1892 0 # 48 PRO HA 98 4.487 62.467 2.462 0 U -4.641e+03 0.00e+00 - 0 1791 2082 1915 0 # 48 PRO HA 99 4.487 62.467 9.057 0 U -6.515e+03 0.00e+00 - 0 1791 2082 47 0 # 48 PRO HA 100 3.023 29.640 8.684 0 U 1.841e+03 0.00e+00 - 0 1853 868 43 0 # 44 TRP HB2 101 2.316 31.752 8.432 0 U 1.242e+03 0.00e+00 - 0 1912 2075 27 0 # 41 PRO HB3 102 2.316 31.752 1.721 0 U 1.573e+04 0.00e+00 - 0 1912 2075 1890 0 # 41 PRO HB3 103 2.316 31.752 4.255 0 U 4.295e+03 0.00e+00 - 0 1912 2075 1783 0 # 41 PRO HB3 104 1.760 32.942 8.514 0 U 9.194e+02 0.00e+00 - 0 1880 952 83 0 # 6 LYS HB2 105 1.799 34.253 0.913 0 U 5.753e+03 0.00e+00 - 0 1850 787 1942 0 # 22 VAL HB 106 1.799 34.253 0.624 0 U 5.038e+03 0.00e+00 - 0 1850 787 1943 0 # 22 VAL HB 107 1.799 34.253 8.874 0 U 3.704e+03 0.00e+00 - 0 0 0 0 0 # 22 VAL HB 108 1.799 34.253 4.130 0 U 1.278e+03 0.00e+00 - 0 1850 787 1777 0 # 22 VAL HB 109 1.762 31.644 4.155 0 U 1.537e+03 0.00e+00 - 0 1909 967 1836 0 # 61 ARG HB2 110 1.762 31.644 3.072 0 U 9.606e+02 0.00e+00 - 0 1909 967 2008 0 # 61 ARG HB2 111 1.762 31.644 7.355 0 U 8.542e+02 0.00e+00 - 0 1909 967 2263 0 # 61 ARG HB2 112 1.762 31.644 1.218 0 U 1.112e+04 0.00e+00 - 0 1909 967 1932 0 # 61 ARG HB2 113 1.762 31.644 2.876 0 U 1.499e+03 0.00e+00 - 0 0 0 0 0 # 61 ARG HB2 114 0.781 21.557 2.037 0 U 5.865e+03 0.00e+00 - 0 1999 1997 1856 0 # 54 VAL HG1 115 0.781 21.557 9.192 0 U 2.583e+03 0.00e+00 - 0 1999 1997 101 0 # 54 VAL HG1 116 0.781 21.557 1.184 0 U 8.658e+03 0.00e+00 - 0 1999 1997 1998 0 # 54 VAL HG1 117 0.781 21.557 4.359 0 U 5.914e+02 0.00e+00 - 0 1999 1997 1786 0 # 54 VAL HG1 118 0.735 26.176 8.439 0 U 1.515e+03 0.00e+00 - 0 1975 1974 39 0 # 42 ARG HG2 119 0.735 26.176 2.475 0 U 2.495e+03 0.00e+00 - 0 0 0 0 0 # 42 ARG HG2 120 0.735 26.176 8.654 0 U 1.292e+03 0.00e+00 - 0 1975 1974 2261 0 # 42 ARG HG2 121 0.735 26.176 2.851 0 U 2.636e+03 0.00e+00 - 0 0 0 0 0 # 42 ARG HG2 122 0.735 26.176 1.847 0 U 1.142e+03 0.00e+00 - 0 1975 1974 1973 0 # 42 ARG HG2 123 2.266 36.898 8.424 0 U 1.278e+03 0.00e+00 - 0 2001 2000 37 0 # 55 GLU HG2 124 2.266 36.898 5.358 0 U 1.162e+03 0.00e+00 - 0 2001 2000 1782 0 # 55 GLU HG2 125 0.837 24.984 1.435 0 U 2.668e+03 0.00e+00 - 0 0 0 0 0 # 73 LEU HD1 126 2.809 46.452 7.835 0 U 1.404e+03 0.00e+00 - 0 1847 1130 195 0 # 52 GLY HA3 127 2.809 46.452 2.972 0 U 7.431e+03 0.00e+00 - 0 1847 1130 1841 0 # 52 GLY HA3 128 2.723 42.056 2.359 0 U 1.968e+04 0.00e+00 - 0 1906 792 1929 0 # 32 ASP HB2 129 2.723 42.056 4.474 0 U 3.242e+03 0.00e+00 - 0 1906 792 1825 0 # 32 ASP HB2 130 0.832 13.086 1.859 0 U -1.307e+03 0.00e+00 - 0 2054 2053 1859 0 # 16 ILE HD1 131 0.832 13.086 4.185 0 U -9.383e+02 0.00e+00 - 0 2054 2053 1790 0 # 16 ILE HD1 132 0.832 13.086 1.154 0 U -3.285e+03 0.00e+00 - 0 2054 2053 2051 0 # 16 ILE HD1 133 0.832 13.086 1.398 0 U -2.707e+03 0.00e+00 - 0 2054 2053 2052 0 # 16 ILE HD1 134 5.358 53.883 8.424 0 U -1.255e+03 0.00e+00 - 0 1782 852 37 0 # 55 GLU HA 135 5.358 53.883 2.266 0 U -1.028e+03 0.00e+00 - 0 1782 852 2001 0 # 55 GLU HA 136 5.358 53.883 2.157 0 U -1.632e+03 0.00e+00 - 0 1782 852 2002 0 # 55 GLU HA 137 5.358 53.883 8.900 0 U -5.905e+03 0.00e+00 - 0 1782 852 25 0 # 55 GLU HA 138 5.358 53.883 1.931 0 U -3.197e+03 0.00e+00 - 0 1782 852 1854 0 # 55 GLU HA 139 0.804 21.347 1.859 0 U 1.101e+04 0.00e+00 - 0 2260 2259 1870 0 # 23 VAL HG1 140 1.493 24.870 5.363 0 U 1.125e+03 0.00e+00 - 0 1953 1952 1793 0 # 28 LYS HG 141 3.534 50.340 4.544 0 U -7.249e+03 0.00e+00 - 0 2073 2071 2096 0 # 19 PRO HD3 142 3.628 46.284 4.073 0 U 2.324e+04 0.00e+00 - 0 1844 1069 1838 0 # 57 GLY HA3 143 3.628 46.284 8.503 0 U 3.574e+03 0.00e+00 - 0 1844 1069 135 0 # 57 GLY HA3 144 1.618 44.314 8.698 0 U 6.713e+02 0.00e+00 - 0 1903 822 125 0 # 45 LEU HB2 145 1.618 44.314 9.626 0 U 1.781e+03 0.00e+00 - 0 1903 822 21 0 # 45 LEU HB2 146 1.618 44.314 4.777 0 U 1.867e+03 0.00e+00 - 0 1903 822 1818 0 # 45 LEU HB2 147 1.618 44.314 0.744 0 U 4.045e+03 0.00e+00 - 0 1903 822 1986 0 # 45 LEU HB2 148 1.618 44.314 1.302 0 U 1.210e+04 0.00e+00 - 0 1903 822 1926 0 # 45 LEU HB2 149 1.618 44.314 1.023 0 U 1.138e+03 0.00e+00 - 0 1903 822 1988 0 # 45 LEU HB2 150 5.003 57.289 8.711 0 U -1.458e+03 0.00e+00 - 0 1779 1045 125 0 # 46 SER HA 151 5.003 57.289 8.921 0 U -3.630e+03 0.00e+00 - 0 1779 1045 15 0 # 46 SER HA 152 2.930 41.994 1.643 0 U 2.202e+03 0.00e+00 - 0 2027 2026 2025 0 # 72 LYS HE 153 2.930 41.994 1.433 0 U 1.573e+03 0.00e+00 - 0 2027 2026 2023 0 # 72 LYS HE 154 2.602 40.442 6.799 0 U 2.732e+03 0.00e+00 - 0 2016 863 2212 0 # 63 TYR HB3 155 2.602 40.442 9.031 0 U 9.705e+02 0.00e+00 - 0 2016 863 41 0 # 63 TYR HB3 156 2.602 40.442 5.409 0 U 1.824e+03 0.00e+00 - 0 2016 863 1807 0 # 63 TYR HB3 157 1.643 28.791 2.914 0 U 2.925e+03 0.00e+00 - 0 2025 2024 2027 0 # 72 LYS HD 158 1.643 28.791 4.259 0 U 2.199e+03 0.00e+00 - 0 2025 2024 1799 0 # 72 LYS HD 159 2.972 46.452 7.835 0 U 1.938e+03 0.00e+00 - 0 1841 1130 195 0 # 52 GLY HA2 160 2.972 46.452 2.809 0 U 7.022e+03 0.00e+00 - 0 1841 1130 1847 0 # 52 GLY HA2 161 1.218 31.644 4.155 0 U 1.696e+03 0.00e+00 - 0 1932 967 1836 0 # 61 ARG HB3 162 1.218 31.644 3.072 0 U 8.271e+02 0.00e+00 - 0 1932 967 2008 0 # 61 ARG HB3 163 1.218 31.644 1.762 0 U 1.237e+04 0.00e+00 - 0 1932 967 1909 0 # 61 ARG HB3 164 1.218 31.644 7.355 0 U 6.944e+02 0.00e+00 - 0 1932 967 2263 0 # 61 ARG HB3 165 1.218 31.644 8.331 0 U 1.521e+03 0.00e+00 - 0 1932 967 91 0 # 61 ARG HB3 166 1.218 31.644 1.905 0 U 2.125e+03 0.00e+00 - 0 1932 967 2006 0 # 61 ARG HB3 167 1.218 31.644 8.136 0 U 6.995e+02 0.00e+00 - 0 1932 967 1158 0 # 61 ARG HB3 168 1.218 31.644 2.876 0 U 1.330e+03 0.00e+00 - 0 0 0 0 0 # 61 ARG HB3 169 1.837 30.677 3.175 0 U 1.872e+03 0.00e+00 - 0 1900 1017 2043 0 # 13 ARG HB2 170 2.704 40.442 6.799 0 U 2.202e+03 0.00e+00 - 0 1868 863 2212 0 # 63 TYR HB2 171 2.704 40.442 9.031 0 U 1.016e+03 0.00e+00 - 0 1868 863 41 0 # 63 TYR HB2 172 2.704 40.442 5.409 0 U 1.177e+03 0.00e+00 - 0 1868 863 1807 0 # 63 TYR HB2 173 1.725 34.232 8.088 0 U 1.625e+03 0.00e+00 - 0 2021 2019 31 0 # 66 GLU HG3 174 1.725 34.232 1.941 0 U 1.750e+04 0.00e+00 - 0 2021 2019 2020 0 # 66 GLU HG3 175 4.444 59.306 8.461 0 U -7.578e+03 0.00e+00 - 0 1776 892 5 0 # 31 CYS HA 176 4.444 59.306 3.171 0 U -1.265e+03 0.00e+00 - 0 1776 892 1888 0 # 31 CYS HA 177 1.471 42.657 0.738 0 U 4.295e+03 0.00e+00 - 0 2120 982 2127 0 # 64 ILE HB 178 1.471 42.657 5.159 0 U 1.706e+03 0.00e+00 - 0 2120 982 2119 0 # 64 ILE HB 179 1.471 42.657 0.914 0 U 7.011e+03 0.00e+00 - 0 2120 982 2123 0 # 64 ILE HB 180 2.157 36.898 5.358 0 U 1.258e+03 0.00e+00 - 0 2002 2000 1782 0 # 55 GLU HG3 181 2.157 36.898 1.931 0 U 5.287e+03 0.00e+00 - 0 2002 2000 1854 0 # 55 GLU HG3 182 4.073 46.284 3.628 0 U 2.172e+04 0.00e+00 - 0 1838 1069 1844 0 # 57 GLY HA2 183 4.073 46.284 8.503 0 U 3.250e+03 0.00e+00 - 0 1838 1069 135 0 # 57 GLY HA2 184 3.720 50.340 4.544 0 U -7.033e+03 0.00e+00 - 0 2072 2071 2096 0 # 19 PRO HD2 185 3.720 50.340 1.289 0 U -1.065e+03 0.00e+00 - 0 2072 2071 2095 0 # 19 PRO HD2 186 0.744 26.432 9.626 0 U 1.884e+03 0.00e+00 - 0 1986 1985 21 0 # 45 LEU HD1 187 0.744 26.432 4.787 0 U 1.517e+03 0.00e+00 - 0 1986 1985 1818 0 # 45 LEU HD1 188 0.744 26.432 1.290 0 U 3.847e+03 0.00e+00 - 0 1986 1985 1926 0 # 45 LEU HD1 189 0.744 26.432 1.023 0 U 8.386e+03 0.00e+00 - 0 0 0 0 0 # 45 LEU HD1 190 1.843 35.097 9.106 0 U 1.525e+03 0.00e+00 - 0 1861 997 59 0 # 28 LYS HB 191 1.843 35.097 5.355 0 U 3.983e+03 0.00e+00 - 0 1861 997 1793 0 # 28 LYS HB 192 1.843 35.097 7.601 0 U 2.469e+03 0.00e+00 - 0 1861 997 103 0 # 28 LYS HB 193 2.359 42.056 2.723 0 U 1.932e+04 0.00e+00 - 0 1929 792 1906 0 # 32 ASP HB3 194 2.359 42.056 8.461 0 U 2.519e+03 0.00e+00 - 0 1929 792 5 0 # 32 ASP HB3 195 2.359 42.056 4.474 0 U 1.117e+03 0.00e+00 - 0 1929 792 1825 0 # 32 ASP HB3 196 1.902 32.143 2.272 0 U 1.975e+04 0.00e+00 - 0 1897 2060 1920 0 # 5 PRO HB2 197 1.902 32.143 4.412 0 U 1.439e+03 0.00e+00 - 0 1897 2060 1801 0 # 5 PRO HB2 198 1.902 32.143 3.664 0 U 6.633e+02 0.00e+00 - 0 1897 2060 2065 0 # 5 PRO HB2 199 1.902 32.143 3.784 0 U 8.562e+02 0.00e+00 - 0 1897 2060 2064 0 # 5 PRO HB2 200 1.386 18.686 7.900 0 U -2.011e+03 0.00e+00 - 0 1865 977 89 0 # 70 ALA HB 201 4.284 55.023 8.027 0 U -1.321e+03 0.00e+00 - 0 1805 941 79 0 # 73 LEU HA 202 4.284 55.023 8.203 0 U -3.868e+03 0.00e+00 - 0 1805 941 93 0 # 73 LEU HA 203 4.284 55.023 1.435 0 U -2.912e+03 0.00e+00 - 0 1805 941 1922 0 # 73 LEU HA 204 1.900 27.924 2.476 0 U 2.937e+03 0.00e+00 - 0 2086 2084 1915 0 # 48 PRO HG3 205 1.900 27.924 4.487 0 U 7.829e+02 0.00e+00 - 0 2086 2084 1791 0 # 48 PRO HG3 206 1.900 27.924 3.533 0 U 1.977e+03 0.00e+00 - 0 2086 2084 2089 0 # 48 PRO HG3 207 1.900 27.924 4.098 0 U 2.276e+03 0.00e+00 - 0 2086 2084 2088 0 # 48 PRO HG3 208 1.675 29.029 2.988 0 U 2.097e+03 0.00e+00 - 0 1937 1936 1939 0 # 6 LYS HD 209 2.807 28.352 6.880 0 U 8.582e+02 0.00e+00 - 0 0 0 0 0 # 40 HIS HB3 210 2.807 28.352 3.342 0 U 2.341e+03 0.00e+00 - 0 2101 1055 2080 0 # 40 HIS HB3 211 2.807 28.352 5.008 0 U 2.873e+03 0.00e+00 - 0 2101 1055 2099 0 # 40 HIS HB3 212 2.807 28.352 3.776 0 U 1.179e+03 0.00e+00 - 0 2101 1055 2081 0 # 40 HIS HB3 213 2.807 28.352 3.018 0 U 1.128e+04 0.00e+00 - 0 2101 1055 2100 0 # 40 HIS HB3 214 2.807 28.352 12.147 0 U 6.552e+02 0.00e+00 - 0 2101 1055 2258 0 # 40 HIS HB3 215 1.302 44.314 8.711 0 U 7.346e+02 0.00e+00 - 0 1926 822 125 0 # 45 LEU HB3 216 1.302 44.314 4.777 0 U 2.262e+03 0.00e+00 - 0 1926 822 1818 0 # 45 LEU HB3 217 1.302 44.314 0.744 0 U 4.415e+03 0.00e+00 - 0 1926 822 1986 0 # 45 LEU HB3 218 1.302 44.314 1.302 0 U 1.675e+04 0.00e+00 - 0 1926 822 1926 0 # 45 LEU HB3 219 1.302 44.314 1.023 0 U 2.824e+03 0.00e+00 - 0 1926 822 1988 0 # 45 LEU HB3 220 4.334 63.565 4.088 0 U -1.290e+04 0.00e+00 - 0 1894 1012 1917 0 # 67 SER HB2 221 4.334 63.565 9.577 0 U -1.109e+03 0.00e+00 - 0 1894 1012 111 0 # 67 SER HB2 222 1.902 28.008 3.342 0 U 1.268e+03 0.00e+00 - 0 2078 2076 2080 0 # 41 PRO HG3 223 1.902 28.008 2.316 0 U 2.225e+03 0.00e+00 - 0 2078 2076 1912 0 # 41 PRO HG3 224 1.902 28.008 3.776 0 U 2.429e+03 0.00e+00 - 0 2078 2076 2081 0 # 41 PRO HG3 225 4.408 62.926 8.320 0 U -9.532e+03 0.00e+00 - 0 1802 2066 85 0 # 19 PRO HA 226 4.408 62.926 1.759 0 U -2.763e+03 0.00e+00 - 0 1802 2066 1898 0 # 19 PRO HA 227 1.992 27.309 3.664 0 U 2.728e+03 0.00e+00 - 0 2062 2061 2065 0 # 5 PRO HG 228 1.992 27.309 3.784 0 U 2.684e+03 0.00e+00 - 0 2062 2061 2064 0 # 5 PRO HG 229 4.427 61.454 7.835 0 U -9.412e+02 0.00e+00 - 0 1832 1134 195 0 # 51 THR HA 230 4.427 61.454 6.680 0 U -1.778e+03 0.00e+00 - 0 1832 1134 197 0 # 51 THR HA 231 4.427 61.454 4.038 0 U -5.736e+03 0.00e+00 - 0 1832 1134 1885 0 # 51 THR HA 232 4.427 61.454 1.057 0 U -4.181e+03 0.00e+00 - 0 1832 1134 1995 0 # 51 THR HA 233 1.771 30.677 4.287 0 U 4.398e+03 0.00e+00 - 0 1923 1017 1808 0 # 13 ARG HB3 234 1.771 30.677 8.481 0 U 9.137e+02 0.00e+00 - 0 1923 1017 99 0 # 13 ARG HB3 235 1.771 30.677 3.181 0 U 2.604e+03 0.00e+00 - 0 1923 1017 2043 0 # 13 ARG HB3 236 4.259 56.353 1.433 0 U -2.916e+03 0.00e+00 - 0 1799 1031 2023 0 # 72 LYS HA 237 0.982 25.295 4.432 0 U 8.895e+02 0.00e+00 - 0 1971 1969 1831 0 # 38 LEU HD1 238 0.982 25.295 7.801 0 U 6.321e+02 0.00e+00 - 0 0 0 0 0 # 38 LEU HD1 239 3.188 43.243 1.618 0 U 1.371e+04 0.00e+00 - 0 2043 2042 2041 0 # 13 ARG HD 240 3.188 43.243 4.267 0 U 1.380e+03 0.00e+00 - 0 2043 2042 1808 0 # 13 ARG HD 241 4.072 57.209 8.756 0 U -1.092e+03 0.00e+00 - 0 1829 1109 153 0 # 25 SER HA 242 4.072 57.209 6.985 0 U -1.041e+03 0.00e+00 - 0 1829 1109 171 0 # 25 SER HA 243 4.072 57.209 3.891 0 U -7.680e+03 0.00e+00 - 0 1829 1109 1907 0 # 25 SER HA 244 4.072 57.209 3.739 0 U -4.266e+03 0.00e+00 - 0 1829 1109 1930 0 # 25 SER HA 245 2.272 32.143 1.902 0 U 2.189e+04 0.00e+00 - 0 1920 2060 1897 0 # 5 PRO HB3 246 2.272 32.143 3.784 0 U 8.633e+02 0.00e+00 - 0 1920 2060 2064 0 # 5 PRO HB3 247 3.171 31.734 8.809 0 U 1.692e+03 0.00e+00 - 0 1888 893 55 0 # 31 CYS HB2 248 3.171 31.734 2.465 0 U 1.348e+04 0.00e+00 - 0 1888 893 1910 0 # 31 CYS HB2 249 4.343 61.446 8.487 0 U -3.601e+03 0.00e+00 - 0 1796 1092 69 0 # 7 THR HA 250 4.343 61.446 1.201 0 U -2.502e+03 0.00e+00 - 0 1796 1092 2037 0 # 7 THR HA 251 2.080 28.955 4.612 0 U 1.115e+03 0.00e+00 - 0 2112 2111 2097 0 # 4 GLN HB2 252 2.080 28.955 3.664 0 U 7.989e+02 0.00e+00 - 0 2112 2111 2065 0 # 4 GLN HB2 253 2.551 31.648 8.844 0 U 2.193e+03 0.00e+00 - 0 2017 812 17 0 # 65 HIS HB2 254 2.551 31.648 2.218 0 U 1.022e+04 0.00e+00 - 0 2017 812 1913 0 # 65 HIS HB2 255 2.124 35.593 8.443 0 U 1.833e+03 0.00e+00 - 0 1858 858 39 0 # 43 VAL HB 256 2.124 35.593 4.484 0 U 3.246e+03 0.00e+00 - 0 1858 858 1789 0 # 43 VAL HB 257 2.124 35.593 8.684 0 U 2.009e+03 0.00e+00 - 0 1858 858 43 0 # 43 VAL HB 258 4.334 56.507 1.473 0 U -1.440e+03 0.00e+00 - 0 1826 951 1935 0 # 6 LYS HA 259 4.334 56.507 8.145 0 U -3.914e+03 0.00e+00 - 0 1826 951 145 0 # 6 LYS HA 260 4.088 63.565 9.577 0 U -1.026e+03 0.00e+00 - 0 1917 1012 111 0 # 67 SER HB3 261 4.038 69.731 7.835 0 U -6.523e+02 0.00e+00 - 0 1885 1135 195 0 # 51 THR HB 262 4.038 69.731 6.680 0 U -9.667e+02 0.00e+00 - 0 1885 1135 197 0 # 51 THR HB 263 4.038 69.731 4.427 0 U -6.202e+03 0.00e+00 - 0 1885 1135 1832 0 # 51 THR HB 264 4.038 69.731 1.057 0 U -6.475e+03 0.00e+00 - 0 1885 1135 1995 0 # 51 THR HB 265 5.363 55.158 9.121 0 U -9.339e+03 0.00e+00 - 0 1793 996 59 0 # 28 LYS HA 266 5.363 55.158 1.493 0 U -2.013e+03 0.00e+00 - 0 1793 996 1953 0 # 28 LYS HA 267 5.363 55.158 1.843 0 U -4.351e+03 0.00e+00 - 0 1793 996 1861 0 # 28 LYS HA 268 5.363 55.158 7.596 0 U -1.542e+03 0.00e+00 - 0 1793 996 103 0 # 28 LYS HA 269 5.166 58.068 1.471 0 U -3.097e+03 0.00e+00 - 0 2119 981 2120 0 # 64 ILE HA 270 5.166 58.068 0.914 0 U -2.422e+03 0.00e+00 - 0 2119 981 2123 0 # 64 ILE HA 271 0.914 16.874 5.158 0 U -2.096e+03 0.00e+00 - 0 2123 2122 2119 0 # 64 ILE HG2 272 1.579 27.812 0.738 0 U 5.054e+03 0.00e+00 - 0 2125 2121 2127 0 # 64 ILE HG12 273 1.579 27.812 5.159 0 U 1.467e+03 0.00e+00 - 0 2125 2121 2119 0 # 64 ILE HG12 274 4.243 53.497 9.020 0 U -1.721e+03 0.00e+00 - 0 1823 781 1 0 # 37 ALA HA 275 4.243 53.497 7.801 0 U -3.245e+03 0.00e+00 - 0 1823 781 137 0 # 37 ALA HA 276 1.724 32.914 4.911 0 U 3.307e+03 0.00e+00 - 0 0 0 0 0 # 62 ARG HB 277 1.724 32.914 7.206 0 U 9.861e+02 0.00e+00 - 0 1914 1177 2265 0 # 62 ARG HB 278 1.724 32.914 8.136 0 U 1.515e+03 0.00e+00 - 0 1914 1177 1158 0 # 62 ARG HB 279 2.238 35.658 0.694 0 U 5.697e+03 0.00e+00 - 0 1882 1002 1949 0 # 24 VAL HB 280 2.238 35.658 1.034 0 U 6.436e+03 0.00e+00 - 0 1882 1002 1948 0 # 24 VAL HB 281 2.238 35.658 4.875 0 U 4.602e+03 0.00e+00 - 0 1882 1002 1828 0 # 24 VAL HB 282 4.185 61.119 1.851 0 U -3.450e+03 0.00e+00 - 0 1790 946 1859 0 # 16 ILE HA 283 4.185 61.119 8.347 0 U -7.544e+03 0.00e+00 - 0 1790 946 45 0 # 16 ILE HA 284 4.185 61.119 1.132 0 U -9.511e+02 0.00e+00 - 0 1790 946 2051 0 # 16 ILE HA 285 2.855 42.909 2.498 0 U 1.303e+04 0.00e+00 - 0 1979 1977 1978 0 # 42 ARG HD3 286 2.855 42.909 0.735 0 U 2.624e+03 0.00e+00 - 0 1979 1977 1975 0 # 42 ARG HD3 287 2.855 42.909 8.654 0 U 1.144e+03 0.00e+00 - 0 1979 1977 2261 0 # 42 ARG HD3 288 2.855 42.909 0.865 0 U 2.800e+03 0.00e+00 - 0 1979 1977 1976 0 # 42 ARG HD3 289 2.855 42.909 1.869 0 U 1.479e+03 0.00e+00 - 0 1979 1977 1973 0 # 42 ARG HD3 290 1.905 29.571 3.072 0 U 2.780e+03 0.00e+00 - 0 2006 2004 2008 0 # 61 ARG HG3 291 1.905 29.571 8.331 0 U 1.248e+03 0.00e+00 - 0 2006 2004 91 0 # 61 ARG HG3 292 1.905 29.571 1.300 0 U 1.255e+04 0.00e+00 - 0 2006 2004 2005 0 # 61 ARG HG3 293 1.905 29.571 2.876 0 U 1.236e+03 0.00e+00 - 0 0 0 0 0 # 61 ARG HG3 294 0.923 20.893 1.791 0 U 7.374e+03 0.00e+00 - 0 1942 1940 1850 0 # 22 VAL HG1 295 0.923 20.893 0.624 0 U 1.318e+04 0.00e+00 - 0 1942 1940 1943 0 # 22 VAL HG1 296 0.923 20.893 4.130 0 U 5.833e+03 0.00e+00 - 0 1942 1940 1777 0 # 22 VAL HG1 297 1.804 28.698 8.088 0 U 1.575e+03 0.00e+00 - 0 2018 843 31 0 # 66 GLU HB3 298 1.804 28.698 3.788 0 U 3.066e+03 0.00e+00 - 0 2018 843 1813 0 # 66 GLU HB3 299 3.731 63.948 8.711 0 U -5.029e+03 0.00e+00 - 0 1911 1046 125 0 # 46 SER HB3 300 3.731 63.948 8.921 0 U -8.209e+02 0.00e+00 - 0 1911 1046 15 0 # 46 SER HB3 301 3.731 63.948 5.003 0 U -2.824e+03 0.00e+00 - 0 1911 1046 1779 0 # 46 SER HB3 302 1.464 18.451 4.243 0 U -1.158e+04 0.00e+00 - 0 1879 782 1823 0 # 37 ALA HB 303 1.464 18.451 9.020 0 U -4.186e+03 0.00e+00 - 0 1879 782 1 0 # 37 ALA HB 304 1.464 18.451 7.801 0 U -1.985e+03 0.00e+00 - 0 1879 782 137 0 # 37 ALA HB 305 4.310 58.006 0.725 0 U -2.218e+03 0.00e+00 - 0 1787 837 1975 0 # 42 ARG HA 306 4.310 58.006 1.869 0 U -1.928e+03 0.00e+00 - 0 1787 837 1973 0 # 42 ARG HA 307 3.854 70.147 0.951 0 U -7.555e+03 0.00e+00 - 0 1849 1007 2058 0 # 21 THR HB 308 3.854 70.147 8.234 0 U -4.800e+03 0.00e+00 - 0 1849 1007 109 0 # 21 THR HB 309 2.988 42.024 1.473 0 U 1.179e+03 0.00e+00 - 0 1939 1938 1935 0 # 6 LYS HE 310 2.988 42.024 1.675 0 U 3.491e+03 0.00e+00 - 0 1939 1938 1937 0 # 6 LYS HE 311 4.407 59.396 6.869 0 U -1.418e+03 0.00e+00 - 0 1817 931 2208 0 # 58 TYR HA 312 4.407 59.396 2.407 0 U -5.166e+03 0.00e+00 - 0 1817 931 1902 0 # 58 TYR HA 313 4.407 59.396 1.802 0 U -2.832e+03 0.00e+00 - 0 1817 931 1925 0 # 58 TYR HA 314 4.407 59.396 9.589 0 U -2.667e+03 0.00e+00 - 0 1817 931 75 0 # 58 TYR HA 315 4.544 50.279 3.534 0 U -6.162e+03 0.00e+00 - 0 2096 816 2073 0 # 18 ALA HA 316 4.544 50.279 3.720 0 U -7.283e+03 0.00e+00 - 0 2096 816 2072 0 # 18 ALA HA 317 4.544 50.279 8.288 0 U -1.783e+03 0.00e+00 - 0 2096 816 19 0 # 18 ALA HA 318 4.544 50.279 1.289 0 U -4.949e+03 0.00e+00 - 0 2096 816 2095 0 # 18 ALA HA 319 3.351 31.906 5.053 0 U 3.311e+03 0.00e+00 - 0 1876 1041 1819 0 # 59 CYS HB2 320 3.351 31.906 3.150 0 U 1.099e+04 0.00e+00 - 0 1876 1041 2003 0 # 59 CYS HB2 321 4.211 59.224 8.088 0 U -8.828e+03 0.00e+00 - 0 1784 811 31 0 # 65 HIS HA 322 4.211 59.224 2.537 0 U -1.570e+03 0.00e+00 - 0 1784 811 2017 0 # 65 HIS HA 323 4.211 59.224 2.210 0 U -2.414e+03 0.00e+00 - 0 1784 811 1913 0 # 65 HIS HA 324 4.211 59.224 5.410 0 U -1.068e+03 0.00e+00 - 0 1784 811 2205 0 # 65 HIS HA 325 1.408 27.998 4.911 0 U 8.502e+02 0.00e+00 - 0 2012 2010 1788 0 # 62 ARG HG3 326 1.408 27.998 1.724 0 U 4.017e+03 0.00e+00 - 0 2012 2010 1914 0 # 62 ARG HG3 327 1.408 27.998 7.206 0 U 5.807e+02 0.00e+00 - 0 2012 2010 2265 0 # 62 ARG HG3 328 1.408 27.998 2.850 0 U 2.889e+03 0.00e+00 - 0 2012 2010 2015 0 # 62 ARG HG3 329 0.624 20.232 1.787 0 U -7.510e+03 0.00e+00 - 0 1943 1941 1850 0 # 22 VAL HG2 330 0.624 20.232 0.923 0 U -1.208e+04 0.00e+00 - 0 1943 1941 1942 0 # 22 VAL HG2 331 0.624 20.232 8.868 0 U -2.374e+03 0.00e+00 - 0 1943 1941 3 0 # 22 VAL HG2 332 0.624 20.232 4.130 0 U -5.776e+03 0.00e+00 - 0 1943 1941 1777 0 # 22 VAL HG2 333 1.869 30.591 8.814 0 U 8.723e+02 0.00e+00 - 0 1964 1036 175 0 # 35 GLU HB3 334 0.254 20.019 9.121 0 U -1.226e+03 0.00e+00 - 0 1963 1962 59 0 # 29 VAL HG1 335 0.254 20.019 4.444 0 U -1.626e+03 0.00e+00 - 0 1963 1962 1778 0 # 29 VAL HG1 336 0.254 20.019 1.509 0 U -2.992e+03 0.00e+00 - 0 1963 1962 1851 0 # 29 VAL HG1 337 3.687 45.689 7.802 0 U 5.488e+03 0.00e+00 - 0 1846 1123 185 0 # 39 GLY HA3 338 3.687 45.689 4.380 0 U 1.857e+04 0.00e+00 - 0 1846 1123 1840 0 # 39 GLY HA3 339 3.687 45.689 7.638 0 U 2.539e+03 0.00e+00 - 0 1846 1123 129 0 # 39 GLY HA3 340 4.301 52.696 8.191 0 U -3.253e+03 0.00e+00 - 0 1814 1138 113 0 # 12 ALA HA 341 4.301 52.696 1.380 0 U -5.864e+03 0.00e+00 - 0 1814 1138 1873 0 # 12 ALA HA 342 2.053 30.116 4.253 0 U 1.989e+03 0.00e+00 - 0 1905 848 1824 0 # 10 GLU HB2 343 2.053 30.116 2.262 0 U 6.934e+03 0.00e+00 - 0 1905 848 2039 0 # 10 GLU HB2 344 1.154 27.070 1.859 0 U 1.171e+03 0.00e+00 - 0 2051 2048 1859 0 # 16 ILE HG12 345 1.154 27.070 4.185 0 U 1.240e+03 0.00e+00 - 0 2051 2048 1790 0 # 16 ILE HG12 346 1.154 27.070 8.158 0 U 9.506e+02 0.00e+00 - 0 2051 2048 81 0 # 16 ILE HG12 347 1.154 27.070 1.411 0 U 2.410e+04 0.00e+00 - 0 2051 2048 2052 0 # 16 ILE HG12 348 1.941 34.232 1.725 0 U 2.034e+04 0.00e+00 - 0 2020 2019 2021 0 # 66 GLU HG2 349 1.941 34.232 8.088 0 U 7.185e+02 0.00e+00 - 0 2020 2019 31 0 # 66 GLU HG2 350 1.001 27.812 0.738 0 U 4.733e+03 0.00e+00 - 0 2124 2121 2127 0 # 64 ILE HG13 351 1.001 27.812 5.156 0 U 1.195e+03 0.00e+00 - 0 2124 2121 2119 0 # 64 ILE HG13 352 1.001 27.812 1.568 0 U 1.322e+04 0.00e+00 - 0 2124 2121 2125 0 # 64 ILE HG13 353 3.882 46.601 8.814 0 U 3.568e+03 0.00e+00 - 0 1843 1119 175 0 # 36 GLY HA3 354 3.882 46.601 3.757 0 U 2.468e+04 0.00e+00 - 0 1843 1119 1837 0 # 36 GLY HA3 355 3.882 46.601 9.020 0 U 3.451e+03 0.00e+00 - 0 1843 1119 1 0 # 36 GLY HA3 356 2.407 38.090 6.869 0 U 2.037e+03 0.00e+00 - 0 0 0 0 0 # 58 TYR HB2 357 2.407 38.090 4.407 0 U 2.764e+03 0.00e+00 - 0 1902 932 1817 0 # 58 TYR HB2 358 2.407 38.090 1.802 0 U 1.752e+04 0.00e+00 - 0 1902 932 1925 0 # 58 TYR HB2 359 2.407 38.090 9.589 0 U 1.625e+03 0.00e+00 - 0 1902 932 75 0 # 58 TYR HB2 360 2.407 38.090 8.028 0 U 8.643e+02 0.00e+00 - 0 1902 932 123 0 # 58 TYR HB2 361 1.872 31.601 4.893 0 U 1.621e+03 0.00e+00 - 0 1870 797 1811 0 # 23 VAL HB 362 1.872 31.601 8.786 0 U 5.431e+02 0.00e+00 - 0 1870 797 107 0 # 23 VAL HB 363 1.872 31.601 8.524 0 U 5.504e+03 0.00e+00 - 0 1870 797 9 0 # 23 VAL HB 364 4.444 59.737 9.110 0 U -1.315e+03 0.00e+00 - 0 1778 902 59 0 # 29 VAL HA 365 4.444 59.737 1.509 0 U -3.948e+03 0.00e+00 - 0 1778 902 1851 0 # 29 VAL HA 366 4.444 59.737 8.013 0 U -9.962e+03 0.00e+00 - 0 1778 902 11 0 # 29 VAL HA 367 4.612 53.494 3.664 0 U -2.619e+03 0.00e+00 - 0 2097 2098 2065 0 # 4 GLN HA 368 4.612 53.494 3.784 0 U -4.510e+03 0.00e+00 - 0 2097 2098 2064 0 # 4 GLN HA 369 0.865 26.176 8.439 0 U 8.422e+02 0.00e+00 - 0 0 0 0 0 # 42 ARG HG3 370 0.865 26.176 2.481 0 U 1.867e+03 0.00e+00 - 0 1976 1974 1978 0 # 42 ARG HG3 371 0.865 26.176 2.847 0 U 1.206e+03 0.00e+00 - 0 1976 1974 1979 0 # 42 ARG HG3 372 0.865 26.176 4.310 0 U 9.904e+02 0.00e+00 - 0 1976 1974 1787 0 # 42 ARG HG3 373 0.865 26.176 1.847 0 U 1.043e+03 0.00e+00 - 0 1976 1974 1973 0 # 42 ARG HG3 374 4.380 45.689 7.802 0 U 2.591e+03 0.00e+00 - 0 1840 1123 185 0 # 39 GLY HA2 375 4.380 45.689 3.687 0 U 1.804e+04 0.00e+00 - 0 1840 1123 1846 0 # 39 GLY HA2 376 4.380 45.689 7.638 0 U 3.932e+03 0.00e+00 - 0 1840 1123 129 0 # 39 GLY HA2 377 1.588 42.201 4.268 0 U 2.293e+03 0.00e+00 - 0 1899 942 1805 0 # 73 LEU HB2 378 1.588 42.201 8.018 0 U 2.921e+03 0.00e+00 - 0 1899 942 79 0 # 73 LEU HB2 379 1.588 42.201 8.203 0 U 7.005e+02 0.00e+00 - 0 1899 942 93 0 # 73 LEU HB2 380 1.416 19.337 7.677 0 U -7.203e+03 0.00e+00 - 0 1867 908 61 0 # 69 ALA HB 381 1.416 19.337 3.792 0 U -5.511e+03 0.00e+00 - 0 1867 908 1813 0 # 69 ALA HB 382 5.418 56.615 8.875 0 U -1.115e+04 0.00e+00 - 0 0 0 0 0 # 63 TYR HA 383 5.418 56.615 6.799 0 U -2.013e+03 0.00e+00 - 0 1807 862 2212 0 # 63 TYR HA 384 5.418 56.615 2.602 0 U -3.692e+03 0.00e+00 - 0 1807 862 2016 0 # 63 TYR HA 385 5.418 56.615 9.031 0 U -1.564e+03 0.00e+00 - 0 1807 862 41 0 # 63 TYR HA 386 1.023 23.729 9.625 0 U 8.482e+02 0.00e+00 - 0 1988 1987 21 0 # 45 LEU HD2 387 1.023 23.729 4.777 0 U 7.124e+03 0.00e+00 - 0 1988 1987 1818 0 # 45 LEU HD2 388 1.023 23.729 0.744 0 U 1.202e+04 0.00e+00 - 0 1988 1987 1986 0 # 45 LEU HD2 389 1.023 23.729 1.302 0 U 5.745e+03 0.00e+00 - 0 1988 1987 1926 0 # 45 LEU HD2 390 5.008 53.485 3.342 0 U -1.721e+03 0.00e+00 - 0 2099 1054 2080 0 # 40 HIS HA 391 5.008 53.485 2.789 0 U -1.532e+03 0.00e+00 - 0 2099 1054 2101 0 # 40 HIS HA 392 5.008 53.485 3.776 0 U -4.834e+03 0.00e+00 - 0 2099 1054 2081 0 # 40 HIS HA 393 5.008 53.485 3.018 0 U -2.030e+03 0.00e+00 - 0 2099 1054 2100 0 # 40 HIS HA 394 3.757 46.601 8.814 0 U 4.631e+03 0.00e+00 - 0 1837 1119 175 0 # 36 GLY HA2 395 3.757 46.601 9.020 0 U 1.144e+03 0.00e+00 - 0 1837 1119 1 0 # 36 GLY HA2 396 3.776 50.754 3.342 0 U -1.337e+04 0.00e+00 - 0 2081 2079 2080 0 # 41 PRO HD3 397 3.776 50.754 2.807 0 U -1.500e+03 0.00e+00 - 0 2081 2079 2101 0 # 41 PRO HD3 398 3.776 50.754 5.008 0 U -5.712e+03 0.00e+00 - 0 2081 2079 2099 0 # 41 PRO HD3 399 3.018 28.352 6.880 0 U 1.364e+03 0.00e+00 - 0 2100 1055 2202 0 # 40 HIS HB2 400 3.018 28.352 3.342 0 U 1.059e+03 0.00e+00 - 0 2100 1055 2080 0 # 40 HIS HB2 401 3.018 28.352 2.807 0 U 1.041e+04 0.00e+00 - 0 2100 1055 2101 0 # 40 HIS HB2 402 3.018 28.352 5.008 0 U 3.033e+03 0.00e+00 - 0 2100 1055 2099 0 # 40 HIS HB2 403 3.018 28.352 3.776 0 U 1.167e+03 0.00e+00 - 0 2100 1055 2081 0 # 40 HIS HB2 404 1.869 30.096 0.735 0 U 1.847e+03 0.00e+00 - 0 1973 838 1975 0 # 42 ARG HB3 405 1.869 30.096 8.654 0 U 8.796e+02 0.00e+00 - 0 1973 838 2261 0 # 42 ARG HB3 406 1.869 30.096 0.865 0 U 2.003e+03 0.00e+00 - 0 1973 838 1976 0 # 42 ARG HB3 407 1.869 30.096 1.555 0 U 1.343e+04 0.00e+00 - 0 1973 838 1857 0 # 42 ARG HB3 408 4.379 58.615 3.858 0 U -4.226e+03 0.00e+00 - 0 1834 1083 1887 0 # 11 SER HA 409 1.802 38.090 6.869 0 U 1.130e+03 0.00e+00 - 0 0 0 0 0 # 58 TYR HB3 410 1.802 38.090 4.407 0 U 1.292e+03 0.00e+00 - 0 1925 932 1817 0 # 58 TYR HB3 411 1.802 38.090 2.407 0 U 1.413e+04 0.00e+00 - 0 1925 932 1902 0 # 58 TYR HB3 412 1.802 38.090 9.589 0 U 2.378e+03 0.00e+00 - 0 1925 932 75 0 # 58 TYR HB3 413 1.802 38.090 8.028 0 U 1.016e+03 0.00e+00 - 0 1925 932 123 0 # 58 TYR HB3 414 3.363 40.065 4.630 0 U 2.253e+03 0.00e+00 - 0 1893 923 1794 0 # 68 PHE HB2 415 3.363 40.065 8.629 0 U 1.417e+03 0.00e+00 - 0 1893 923 71 0 # 68 PHE HB2 416 3.363 40.065 7.468 0 U 2.551e+03 0.00e+00 - 0 1893 923 2244 0 # 68 PHE HB2 417 3.363 40.065 3.182 0 U 1.295e+04 0.00e+00 - 0 1893 923 1916 0 # 68 PHE HB2 418 1.300 29.571 4.155 0 U 1.884e+03 0.00e+00 - 0 2005 2004 1836 0 # 61 ARG HG2 419 1.300 29.571 3.072 0 U 1.350e+03 0.00e+00 - 0 2005 2004 2008 0 # 61 ARG HG2 420 1.300 29.571 1.905 0 U 1.250e+04 0.00e+00 - 0 2005 2004 2006 0 # 61 ARG HG2 421 1.300 29.571 2.876 0 U 1.051e+03 0.00e+00 - 0 2005 2004 2009 0 # 61 ARG HG2 422 4.412 62.960 8.514 0 U -4.800e+03 0.00e+00 - 0 1801 2059 83 0 # 5 PRO HA 423 1.034 23.033 0.710 0 U 1.220e+04 0.00e+00 - 0 1948 1946 1949 0 # 24 VAL HG1 424 1.034 23.033 8.786 0 U 3.331e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL HG1 425 1.034 23.033 2.227 0 U 7.852e+03 0.00e+00 - 0 1948 1946 1882 0 # 24 VAL HG1 426 1.034 23.033 4.875 0 U 6.476e+03 0.00e+00 - 0 1948 1946 1828 0 # 24 VAL HG1 427 4.442 54.378 7.802 0 U -2.916e+03 0.00e+00 - 0 0 0 0 0 # 38 LEU HA 428 4.442 54.378 0.881 0 U -6.981e+03 0.00e+00 - 0 1831 1073 1972 0 # 38 LEU HA 429 1.435 42.201 4.268 0 U 2.716e+03 0.00e+00 - 0 1922 942 1805 0 # 73 LEU HB3 430 1.435 42.201 8.018 0 U 1.211e+03 0.00e+00 - 0 1922 942 79 0 # 73 LEU HB3 431 1.435 42.201 8.203 0 U 5.957e+02 0.00e+00 - 0 1922 942 93 0 # 73 LEU HB3 432 1.721 31.752 2.316 0 U 1.342e+04 0.00e+00 - 0 1890 2075 1912 0 # 41 PRO HB2 433 1.721 31.752 4.253 0 U 1.547e+03 0.00e+00 - 0 1890 2075 1783 0 # 41 PRO HB2 434 2.319 36.549 4.299 0 U 1.300e+03 0.00e+00 - 0 1993 1991 1833 0 # 50 GLU HG3 435 -0.145 17.239 8.809 0 U -1.789e+03 0.00e+00 - 0 1860 802 55 0 # 30 ALA HB 436 -0.145 17.239 4.259 0 U -7.373e+03 0.00e+00 - 0 1860 802 1792 0 # 30 ALA HB 437 -0.145 17.239 8.003 0 U -6.539e+03 0.00e+00 - 0 1860 802 11 0 # 30 ALA HB 438 1.450 28.783 8.907 0 U 2.247e+03 0.00e+00 - 0 2107 2104 15 0 # 47 ILE HG12 439 1.450 28.783 4.025 0 U 1.457e+03 0.00e+00 - 0 2107 2104 2102 0 # 47 ILE HG12 440 3.840 63.694 4.457 0 U -5.913e+03 0.00e+00 - 0 1919 1065 1800 0 # 15 SER HB 441 1.184 22.256 2.037 0 U 7.113e+03 0.00e+00 - 0 1998 1996 1856 0 # 54 VAL HG2 442 1.184 22.256 0.781 0 U 1.086e+04 0.00e+00 - 0 1998 1996 1999 0 # 54 VAL HG2 443 1.184 22.256 4.359 0 U 6.685e+03 0.00e+00 - 0 1998 1996 1786 0 # 54 VAL HG2 444 1.837 32.942 8.514 0 U 6.603e+02 0.00e+00 - 0 1933 952 83 0 # 6 LYS HB3 445 3.879 63.655 4.358 0 U -3.482e+03 0.00e+00 - 0 1887 1084 1834 0 # 11 SER HB 446 0.889 22.578 4.442 0 U 8.942e+03 0.00e+00 - 0 1972 1970 1831 0 # 38 LEU HD2 447 0.889 22.578 7.801 0 U 1.292e+03 0.00e+00 - 0 0 0 0 0 # 38 LEU HD2 448 1.201 21.645 4.249 0 U 5.640e+03 0.00e+00 - 0 2037 2036 1863 0 # 7 THR HG2 449 0.673 28.783 8.907 0 U 1.175e+03 0.00e+00 - 0 2108 2104 15 0 # 47 ILE HG13 450 0.673 28.783 1.443 0 U 1.024e+04 0.00e+00 - 0 2108 2104 2107 0 # 47 ILE HG13 451 0.673 28.783 4.025 0 U 1.155e+03 0.00e+00 - 0 2108 2104 2102 0 # 47 ILE HG13 452 1.555 30.096 0.724 0 U 1.571e+03 0.00e+00 - 0 1857 838 1975 0 # 42 ARG HB2 453 1.555 30.096 8.654 0 U 9.847e+02 0.00e+00 - 0 1857 838 2261 0 # 42 ARG HB2 454 1.555 30.096 2.855 0 U 9.989e+02 0.00e+00 - 0 1857 838 1979 0 # 42 ARG HB2 455 1.555 30.096 4.285 0 U 7.788e+02 0.00e+00 - 0 0 0 0 0 # 42 ARG HB2 456 1.555 30.096 0.849 0 U 1.223e+03 0.00e+00 - 0 1857 838 1976 0 # 42 ARG HB2 457 1.555 30.096 1.856 0 U 1.070e+04 0.00e+00 - 0 1857 838 1973 0 # 42 ARG HB2 458 4.474 52.806 2.723 0 U -2.896e+03 0.00e+00 - 0 1825 791 1906 0 # 32 ASP HA 459 4.474 52.806 8.461 0 U -1.705e+03 0.00e+00 - 0 1825 791 5 0 # 32 ASP HA 460 4.474 52.806 2.359 0 U -2.394e+03 0.00e+00 - 0 1825 791 1929 0 # 32 ASP HA 461 4.474 52.806 9.051 0 U -2.048e+03 0.00e+00 - 0 1825 791 143 0 # 32 ASP HA 462 4.098 51.321 1.884 0 U -2.235e+03 0.00e+00 - 0 2088 2087 2086 0 # 48 PRO HD2 463 4.098 51.321 3.533 0 U -1.497e+04 0.00e+00 - 0 2088 2087 2089 0 # 48 PRO HD2 464 3.182 40.065 4.630 0 U 9.563e+02 0.00e+00 - 0 1916 923 1794 0 # 68 PHE HB3 465 3.182 40.065 8.629 0 U 2.796e+03 0.00e+00 - 0 1916 923 71 0 # 68 PHE HB3 466 3.182 40.065 7.677 0 U 5.765e+02 0.00e+00 - 0 1916 923 61 0 # 68 PHE HB3 467 3.182 40.065 7.468 0 U 1.966e+03 0.00e+00 - 0 1916 923 2244 0 # 68 PHE HB3 468 3.182 40.065 3.363 0 U 1.286e+04 0.00e+00 - 0 1916 923 1893 0 # 68 PHE HB3 469 1.741 41.004 0.972 0 U 6.002e+03 0.00e+00 - 0 1884 1074 1971 0 # 38 LEU HB 470 1.741 41.004 4.442 0 U 5.215e+03 0.00e+00 - 0 1884 1074 1831 0 # 38 LEU HB 471 1.741 41.004 7.801 0 U 4.346e+03 0.00e+00 - 0 0 0 0 0 # 38 LEU HB 472 4.270 49.569 8.809 0 U -7.692e+03 0.00e+00 - 0 1792 801 55 0 # 30 ALA HA 473 4.270 49.569 -0.145 0 U -4.504e+03 0.00e+00 - 0 1792 801 1860 0 # 30 ALA HA 474 1.058 21.674 8.438 0 U 1.053e+03 0.00e+00 - 0 1982 1980 39 0 # 43 VAL HG1 475 1.058 21.674 4.443 0 U 4.756e+03 0.00e+00 - 0 0 0 0 0 # 43 VAL HG1 476 0.801 23.234 4.274 0 U 5.078e+03 0.00e+00 - 0 2033 2031 1805 0 # 73 LEU HD2 477 0.801 23.234 1.435 0 U 2.043e+03 0.00e+00 - 0 0 0 0 0 # 73 LEU HD2 478 3.664 50.587 4.612 0 U -4.334e+03 0.00e+00 - 0 2065 2063 2097 0 # 5 PRO HD3 479 1.931 31.616 8.424 0 U 1.969e+03 0.00e+00 - 0 1854 853 37 0 # 55 GLU HB 480 1.931 31.616 5.358 0 U 2.279e+03 0.00e+00 - 0 1854 853 1782 0 # 55 GLU HB 481 4.260 60.314 2.851 0 U -3.715e+03 0.00e+00 - 0 1822 832 1927 0 # 56 CYS HA 482 4.260 60.314 8.503 0 U -7.510e+03 0.00e+00 - 0 1822 832 135 0 # 56 CYS HA 483 4.260 60.314 3.360 0 U -1.440e+03 0.00e+00 - 0 1822 832 1904 0 # 56 CYS HA 484 2.218 31.648 2.551 0 U 1.067e+04 0.00e+00 - 0 1913 812 2017 0 # 65 HIS HB3 485 2.218 31.648 8.844 0 U 2.000e+03 0.00e+00 - 0 1913 812 17 0 # 65 HIS HB3 486 2.218 31.648 4.211 0 U 1.678e+03 0.00e+00 - 0 1913 812 1784 0 # 65 HIS HB3 487 2.799 27.585 4.062 0 U 3.387e+03 0.00e+00 - 0 1881 878 1827 0 # 49 HIS HB 488 2.799 27.585 6.691 0 U 7.155e+02 0.00e+00 - 0 1881 878 197 0 # 49 HIS HB 489 2.799 27.585 9.190 0 U 1.471e+03 0.00e+00 - 0 1881 878 147 0 # 49 HIS HB 490 2.799 27.585 9.057 0 U 2.426e+03 0.00e+00 - 0 1881 878 47 0 # 49 HIS HB 491 4.492 59.542 8.443 0 U -2.093e+03 0.00e+00 - 0 1789 857 39 0 # 43 VAL HA 492 4.492 59.542 2.101 0 U -3.141e+03 0.00e+00 - 0 1789 857 1858 0 # 43 VAL HA 493 4.492 59.542 8.684 0 U -9.350e+03 0.00e+00 - 0 1789 857 43 0 # 43 VAL HA 494 2.022 28.008 3.329 0 U 2.736e+03 0.00e+00 - 0 2077 2076 2080 0 # 41 PRO HG2 495 2.022 28.008 3.776 0 U 2.071e+03 0.00e+00 - 0 2077 2076 2081 0 # 41 PRO HG2 496 2.022 28.008 1.721 0 U 4.864e+03 0.00e+00 - 0 2077 2076 1890 0 # 41 PRO HG2 497 2.876 43.876 3.072 0 U 1.707e+04 0.00e+00 - 0 2009 2007 2008 0 # 61 ARG HD3 498 2.876 43.876 1.762 0 U 1.481e+03 0.00e+00 - 0 2009 2007 1909 0 # 61 ARG HD3 499 2.876 43.876 7.355 0 U 2.287e+03 0.00e+00 - 0 2009 2007 2263 0 # 61 ARG HD3 500 2.876 43.876 1.905 0 U 1.718e+03 0.00e+00 - 0 2009 2007 2006 0 # 61 ARG HD3 501 1.509 35.776 9.121 0 U 1.235e+03 0.00e+00 - 0 1851 903 59 0 # 29 VAL HB 502 1.509 35.776 4.444 0 U 3.479e+03 0.00e+00 - 0 1851 903 1778 0 # 29 VAL HB 503 1.509 35.776 8.013 0 U 1.638e+03 0.00e+00 - 0 1851 903 11 0 # 29 VAL HB 504 5.053 58.521 3.351 0 U -3.783e+03 0.00e+00 - 0 1819 1040 1876 0 # 59 CYS HA 505 5.053 58.521 3.150 0 U -3.959e+03 0.00e+00 - 0 1819 1040 2003 0 # 59 CYS HA 506 2.465 31.734 3.171 0 U 1.420e+04 0.00e+00 - 0 1910 893 1888 0 # 31 CYS HB3 507 2.465 31.734 8.809 0 U 1.368e+03 0.00e+00 - 0 1910 893 55 0 # 31 CYS HB3 508 0.665 13.448 1.444 0 U -1.020e+04 0.00e+00 - 0 2110 2109 2107 0 # 47 ILE HD1 509 0.665 13.448 2.078 0 U -4.209e+03 0.00e+00 - 0 2110 2109 2103 0 # 47 ILE HD1 510 0.665 13.448 4.029 0 U -1.277e+03 0.00e+00 - 0 2110 2109 2102 0 # 47 ILE HD1 511 4.359 60.436 8.424 0 U -1.012e+04 0.00e+00 - 0 1786 991 37 0 # 54 VAL HA 512 4.359 60.436 2.037 0 U -4.504e+03 0.00e+00 - 0 1786 991 1856 0 # 54 VAL HA 513 4.359 60.436 9.192 0 U -1.331e+03 0.00e+00 - 0 1786 991 101 0 # 54 VAL HA 514 4.359 60.436 1.184 0 U -5.045e+03 0.00e+00 - 0 1786 991 1998 0 # 54 VAL HA 515 2.850 43.250 1.724 0 U 2.495e+03 0.00e+00 - 0 2015 2013 1914 0 # 62 ARG HD3 516 2.850 43.250 1.408 0 U 3.495e+03 0.00e+00 - 0 2015 2013 2012 0 # 62 ARG HD3 517 2.850 43.250 7.206 0 U 1.787e+03 0.00e+00 - 0 2015 2013 2265 0 # 62 ARG HD3 518 1.912 27.347 3.534 0 U 2.841e+03 0.00e+00 - 0 2069 2068 2073 0 # 19 PRO HG2 519 1.912 27.347 3.720 0 U 3.138e+03 0.00e+00 - 0 2069 2068 2072 0 # 19 PRO HG2 520 3.841 45.891 7.380 0 U 3.194e+03 0.00e+00 - 0 1848 1088 193 0 # 33 GLY HA3 521 3.841 45.891 9.051 0 U 1.686e+03 0.00e+00 - 0 1848 1088 143 0 # 33 GLY HA3 522 3.841 45.891 4.143 0 U 1.384e+04 0.00e+00 - 0 1848 1088 1842 0 # 33 GLY HA3 523 4.228 53.035 8.049 0 U -4.493e+03 0.00e+00 - 0 1816 961 119 0 # 71 ALA HA 524 0.872 17.539 1.859 0 U -5.222e+03 0.00e+00 - 0 2050 2049 1859 0 # 16 ILE HG2 525 0.872 17.539 4.185 0 U -3.402e+03 0.00e+00 - 0 2050 2049 1790 0 # 16 ILE HG2 526 3.891 63.791 4.072 0 U -1.006e+04 0.00e+00 - 0 1907 1110 1829 0 # 25 SER HB2 527 3.891 63.791 8.770 0 U -1.917e+03 0.00e+00 - 0 1907 1110 153 0 # 25 SER HB2 528 3.891 63.791 6.985 0 U -6.343e+02 0.00e+00 - 0 1907 1110 171 0 # 25 SER HB2 529 1.430 19.046 4.630 0 U -1.090e+03 0.00e+00 - 0 0 0 0 0 # 71 ALA HB 530 1.430 19.046 8.049 0 U -2.465e+03 0.00e+00 - 0 1875 962 119 0 # 71 ALA HB 531 1.430 19.046 7.900 0 U -5.816e+03 0.00e+00 - 0 1875 962 89 0 # 71 ALA HB 532 4.267 63.154 8.432 0 U -8.669e+03 0.00e+00 - 0 1783 2074 27 0 # 41 PRO HA 533 4.267 63.154 2.316 0 U -5.728e+03 0.00e+00 - 0 1783 2074 1912 0 # 41 PRO HA 534 4.267 63.154 1.882 0 U -2.147e+03 0.00e+00 - 0 1783 2074 2078 0 # 41 PRO HA 535 4.267 63.154 1.721 0 U -2.357e+03 0.00e+00 - 0 1783 2074 1890 0 # 41 PRO HA 536 4.267 63.154 2.022 0 U -1.157e+03 0.00e+00 - 0 1783 2074 2077 0 # 41 PRO HA 537 1.920 28.955 2.383 0 U 2.273e+03 0.00e+00 - 0 2113 2111 2115 0 # 4 GLN HB3 538 1.920 28.955 2.080 0 U 3.577e+04 0.00e+00 - 0 2113 2111 2112 0 # 4 GLN HB3 539 1.920 28.955 4.612 0 U 1.140e+03 0.00e+00 - 0 2113 2111 2097 0 # 4 GLN HB3 540 1.920 28.955 8.526 0 U 8.582e+02 0.00e+00 - 0 2113 2111 65 0 # 4 GLN HB3 541 2.089 38.818 8.910 0 U 2.985e+03 0.00e+00 - 0 2103 807 15 0 # 47 ILE HB 542 2.089 38.818 1.443 0 U 2.372e+03 0.00e+00 - 0 2103 807 2107 0 # 47 ILE HB 543 2.089 38.818 4.025 0 U 8.643e+02 0.00e+00 - 0 2103 807 2102 0 # 47 ILE HB 544 1.684 27.218 4.442 0 U 1.708e+03 0.00e+00 - 0 1968 1967 1831 0 # 38 LEU HG 545 1.684 27.218 7.801 0 U 2.479e+03 0.00e+00 - 0 0 0 0 0 # 38 LEU HG 546 3.150 31.906 3.351 0 U 1.179e+04 0.00e+00 - 0 2003 1041 1876 0 # 59 CYS HB3 547 3.150 31.906 5.053 0 U 2.559e+03 0.00e+00 - 0 2003 1041 1819 0 # 59 CYS HB3 548 1.057 22.221 6.680 0 U 2.267e+03 0.00e+00 - 0 1995 1994 197 0 # 51 THR HG2 549 1.057 22.221 4.427 0 U 6.082e+03 0.00e+00 - 0 1995 1994 1832 0 # 51 THR HG2 550 1.057 22.221 4.038 0 U 7.704e+03 0.00e+00 - 0 1995 1994 1885 0 # 51 THR HG2 551 1.411 27.070 1.859 0 U 1.208e+03 0.00e+00 - 0 2052 2048 1859 0 # 16 ILE HG13 552 1.411 27.070 1.154 0 U 2.378e+04 0.00e+00 - 0 2052 2048 2051 0 # 16 ILE HG13 553 1.411 27.070 8.157 0 U 1.192e+03 0.00e+00 - 0 2052 2048 81 0 # 16 ILE HG13 554 3.577 43.992 8.317 0 U 4.545e+03 0.00e+00 - 0 1845 1126 121 0 # 34 GLY HA3 555 3.577 43.992 7.380 0 U 3.367e+03 0.00e+00 - 0 1845 1126 193 0 # 34 GLY HA3 556 3.577 43.992 4.240 0 U 1.870e+04 0.00e+00 - 0 1845 1126 1839 0 # 34 GLY HA3 557 3.801 58.872 8.088 0 U -2.719e+03 0.00e+00 - 0 1813 842 31 0 # 66 GLU HA 558 3.801 58.872 1.804 0 U -4.788e+03 0.00e+00 - 0 1813 842 2018 0 # 66 GLU HA 559 3.801 58.872 1.416 0 U -4.981e+03 0.00e+00 - 0 1813 842 1867 0 # 66 GLU HA 560 3.801 58.872 1.613 0 U -4.607e+03 0.00e+00 - 0 1813 842 1872 0 # 66 GLU HA 561 4.025 59.591 8.913 0 U -1.168e+03 0.00e+00 - 0 2102 806 15 0 # 47 ILE HA 562 4.025 59.591 3.533 0 U -3.533e+03 0.00e+00 - 0 2102 806 2089 0 # 47 ILE HA 563 4.025 59.591 1.440 0 U -9.951e+02 0.00e+00 - 0 2102 806 2107 0 # 47 ILE HA 564 3.360 30.863 2.862 0 U 1.498e+04 0.00e+00 - 0 1904 833 1927 0 # 56 CYS HB2 565 3.360 30.863 8.900 0 U 3.475e+03 0.00e+00 - 0 1904 833 25 0 # 56 CYS HB2 566 3.360 30.863 4.260 0 U 2.424e+03 0.00e+00 - 0 1904 833 1822 0 # 56 CYS HB2 567 2.931 43.250 1.724 0 U 2.327e+03 0.00e+00 - 0 2014 2013 1914 0 # 62 ARG HD2 568 2.931 43.250 1.408 0 U 2.668e+03 0.00e+00 - 0 2014 2013 2012 0 # 62 ARG HD2 569 2.931 43.250 7.206 0 U 1.563e+03 0.00e+00 - 0 2014 2013 2265 0 # 62 ARG HD2 570 2.931 43.250 1.535 0 U 2.736e+03 0.00e+00 - 0 2014 2013 2011 0 # 62 ARG HD2 571 0.346 20.058 9.121 0 U -1.134e+03 0.00e+00 - 0 1961 1960 59 0 # 29 VAL HG2 572 0.346 20.058 4.444 0 U -1.474e+03 0.00e+00 - 0 1961 1960 1778 0 # 29 VAL HG2 573 0.346 20.058 1.509 0 U -2.459e+03 0.00e+00 - 0 1961 1960 1851 0 # 29 VAL HG2 574 1.613 28.698 8.088 0 U 2.583e+03 0.00e+00 - 0 1872 843 31 0 # 66 GLU HB2 575 1.613 28.698 3.788 0 U 3.467e+03 0.00e+00 - 0 1872 843 1813 0 # 66 GLU HB2 576 4.219 56.479 8.234 0 U -1.128e+04 0.00e+00 - 0 1812 956 109 0 # 20 GLU HA 577 4.256 56.184 2.235 0 U -2.607e+03 0.00e+00 - 0 1780 872 2056 0 # 17 GLU HA 578 0.668 17.261 1.443 0 U -1.337e+03 0.00e+00 - 0 2106 2105 2107 0 # 47 ILE HG2 579 0.668 17.261 2.069 0 U -5.913e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE HG2 580 0.668 17.261 4.035 0 U -5.198e+03 0.00e+00 - 0 2106 2105 2102 0 # 47 ILE HG2 581 1.251 21.340 4.623 0 U 7.840e+03 0.00e+00 - 0 1951 1950 1877 0 # 26 THR HG2 582 1.251 21.340 4.720 0 U 3.355e+03 0.00e+00 - 0 1951 1950 1820 0 # 26 THR HG2 583 1.251 21.340 6.985 0 U 1.750e+03 0.00e+00 - 0 1951 1950 171 0 # 26 THR HG2 584 4.143 45.891 7.380 0 U 1.827e+03 0.00e+00 - 0 1842 1088 193 0 # 33 GLY HA2 585 4.143 45.891 3.841 0 U 1.210e+04 0.00e+00 - 0 1842 1088 1848 0 # 33 GLY HA2 586 4.143 45.891 9.051 0 U 3.058e+03 0.00e+00 - 0 1842 1088 143 0 # 33 GLY HA2 587 3.721 29.145 8.395 0 U 9.904e+02 0.00e+00 - 0 1901 1060 131 0 # 27 TRP HB2 588 3.721 29.145 2.937 0 U 1.369e+04 0.00e+00 - 0 1901 1060 1924 0 # 27 TRP HB2 589 3.721 29.145 4.595 0 U 2.012e+03 0.00e+00 - 0 1901 1060 1810 0 # 27 TRP HB2 590 2.843 43.486 9.192 0 U 1.841e+03 0.00e+00 - 0 1869 1105 101 0 # 53 PHE HB 591 2.843 43.486 6.858 0 U 3.045e+03 0.00e+00 - 0 1869 1105 2240 0 # 53 PHE HB 592 2.843 43.486 5.898 0 U 3.214e+03 0.00e+00 - 0 1869 1105 1809 0 # 53 PHE HB 593 5.898 54.951 7.066 0 U -1.452e+03 0.00e+00 - 0 1809 1104 151 0 # 53 PHE HA 594 5.898 54.951 9.192 0 U -6.563e+03 0.00e+00 - 0 1809 1104 101 0 # 53 PHE HA 595 5.898 54.951 6.858 0 U -8.089e+02 0.00e+00 - 0 1809 1104 2240 0 # 53 PHE HA 596 5.898 54.951 2.843 0 U -5.961e+03 0.00e+00 - 0 1809 1104 1869 0 # 53 PHE HA 597 4.130 61.268 1.817 0 U -2.522e+03 0.00e+00 - 0 1777 786 1850 0 # 22 VAL HA 598 4.130 61.268 0.913 0 U -5.190e+03 0.00e+00 - 0 1777 786 1942 0 # 22 VAL HA 599 4.130 61.268 8.524 0 U -1.104e+04 0.00e+00 - 0 1777 786 9 0 # 22 VAL HA 600 4.130 61.268 0.624 0 U -4.203e+03 0.00e+00 - 0 1777 786 1943 0 # 22 VAL HA 601 4.130 61.268 8.874 0 U -1.311e+03 0.00e+00 - 0 1777 786 3 0 # 22 VAL HA 602 2.113 27.924 2.476 0 U 2.865e+03 0.00e+00 - 0 2085 2084 1915 0 # 48 PRO HG2 603 2.113 27.924 4.487 0 U 9.307e+02 0.00e+00 - 0 2085 2084 1791 0 # 48 PRO HG2 604 2.113 27.924 1.900 0 U 1.473e+04 0.00e+00 - 0 2085 2084 2086 0 # 48 PRO HG2 605 2.113 27.924 3.533 0 U 2.849e+03 0.00e+00 - 0 2085 2084 2089 0 # 48 PRO HG2 606 2.113 27.924 4.098 0 U 2.287e+03 0.00e+00 - 0 2085 2084 2088 0 # 48 PRO HG2 607 1.535 27.998 4.911 0 U 1.056e+03 0.00e+00 - 0 2011 2010 1788 0 # 62 ARG HG2 608 1.535 27.998 2.850 0 U 2.060e+03 0.00e+00 - 0 0 0 0 0 # 62 ARG HG2 609 0.832 21.350 4.906 0 U 6.356e+03 0.00e+00 - 0 1945 1944 1811 0 # 23 VAL HG2 610 0.832 21.350 8.524 0 U 4.273e+03 0.00e+00 - 0 1945 1944 9 0 # 23 VAL HG2 611 1.289 18.257 3.534 0 U -3.000e+03 0.00e+00 - 0 2095 817 2073 0 # 18 ALA HB 612 1.289 18.257 3.720 0 U -1.490e+03 0.00e+00 - 0 2095 817 2072 0 # 18 ALA HB 613 1.289 18.257 4.535 0 U -7.907e+03 0.00e+00 - 0 2095 817 2096 0 # 18 ALA HB 614 1.289 18.257 8.282 0 U -5.905e+03 0.00e+00 - 0 2095 817 19 0 # 18 ALA HB 615 3.784 50.587 4.612 0 U -5.712e+03 0.00e+00 - 0 2064 2063 2097 0 # 5 PRO HD2 616 4.240 43.992 8.317 0 U 3.431e+03 0.00e+00 - 0 1839 1126 121 0 # 34 GLY HA2 617 4.240 43.992 7.380 0 U 2.861e+03 0.00e+00 - 0 1839 1126 193 0 # 34 GLY HA2 618 4.240 43.992 3.577 0 U 2.185e+04 0.00e+00 - 0 1839 1126 1845 0 # 34 GLY HA2 619 3.739 63.791 4.072 0 U -7.623e+03 0.00e+00 - 0 1930 1110 1829 0 # 25 SER HB3 620 1.759 32.066 2.228 0 U 1.993e+04 0.00e+00 - 0 1898 2067 1921 0 # 19 PRO HB2 621 1.759 32.066 4.408 0 U 2.012e+03 0.00e+00 - 0 1898 2067 1802 0 # 19 PRO HB2 622 2.923 39.804 8.089 0 U 1.535e+03 0.00e+00 - 0 1866 1051 127 0 # 60 ASP HB 623 2.923 39.804 4.657 0 U 4.631e+03 0.00e+00 - 0 1866 1051 1804 0 # 60 ASP HB 624 4.167 53.869 7.677 0 U -2.207e+03 0.00e+00 - 0 1806 907 61 0 # 69 ALA HA 625 4.167 53.869 1.416 0 U -8.907e+03 0.00e+00 - 0 1806 907 1867 0 # 69 ALA HA 626 4.167 53.869 8.267 0 U -1.628e+03 0.00e+00 - 0 1806 907 95 0 # 69 ALA HA 627 4.321 55.942 8.532 0 U -5.342e+03 0.00e+00 - 0 1795 897 65 0 # 3 ARG HA 628 1.803 30.941 8.532 0 U 9.122e+02 0.00e+00 - 0 1862 898 65 0 # 3 ARG HB 629 3.784 50.587 1.992 0 U -6.282e+03 0.00e+00 - 0 0 0 0 0 # 5 PRO HD2 630 3.664 50.587 1.992 0 U -4.232e+03 0.00e+00 - 0 2065 2063 2062 0 # 5 PRO HD3 631 1.760 32.942 1.473 0 U 6.999e+03 0.00e+00 - 0 1880 952 1935 0 # 6 LYS HB2 632 4.615 55.505 3.095 0 U -4.675e+03 0.00e+00 - 0 0 0 0 0 # 9 GLN HA 633 2.053 30.116 8.473 0 U 1.137e+03 0.00e+00 - 0 0 0 0 0 # 10 GLU HB2 634 1.974 30.116 8.470 0 U 1.621e+03 0.00e+00 - 0 0 0 0 0 # 10 GLU HB3 635 4.379 58.615 8.275 0 U -3.358e+03 0.00e+00 - 0 0 0 0 0 # 11 SER HA 636 1.393 19.021 4.256 0 U -9.271e+03 0.00e+00 - 0 1873 1139 1808 0 # 12 ALA HB 637 4.267 56.223 1.812 0 U -1.014e+04 0.00e+00 - 0 0 0 0 0 # 13 ARG HA 638 3.188 43.243 1.784 0 U 7.022e+03 0.00e+00 - 0 2043 2042 1923 0 # 13 ARG HD 639 4.457 58.163 8.158 0 U -6.371e+03 0.00e+00 - 0 1800 1064 81 0 # 15 SER HA 640 3.840 63.694 8.319 0 U -1.900e+03 0.00e+00 - 0 0 0 0 0 # 15 SER HB 641 3.840 63.694 8.193 0 U -1.789e+03 0.00e+00 - 0 0 0 0 0 # 15 SER HB 642 4.185 61.119 0.851 0 U -4.181e+03 0.00e+00 - 0 0 0 0 0 # 16 ILE HA 643 1.859 38.764 0.851 0 U 6.050e+03 0.00e+00 - 0 0 0 0 0 # 16 ILE HB 644 1.859 38.764 8.155 0 U 2.077e+03 0.00e+00 - 0 1859 947 81 0 # 16 ILE HB 645 1.411 27.070 0.846 0 U 4.585e+03 0.00e+00 - 0 0 0 0 0 # 16 ILE HG13 646 1.411 27.070 4.185 0 U 6.934e+02 0.00e+00 - 0 2052 2048 1790 0 # 16 ILE HG13 647 0.872 17.539 8.313 0 U -8.986e+02 0.00e+00 - 0 2050 2049 45 0 # 16 ILE HG2 648 0.872 17.539 8.176 0 U -8.350e+02 0.00e+00 - 0 0 0 0 0 # 16 ILE HG2 649 4.256 56.184 8.283 0 U -1.279e+04 0.00e+00 - 0 1780 872 19 0 # 17 GLU HA 650 4.256 56.184 1.968 0 U -5.382e+03 0.00e+00 - 0 1780 872 1852 0 # 17 GLU HA 651 1.289 18.257 4.236 0 U -1.046e+03 0.00e+00 - 0 2095 817 1780 0 # 18 ALA HB 652 4.408 62.926 2.240 0 U -9.509e+03 0.00e+00 - 0 0 0 0 0 # 19 PRO HA 653 4.408 62.926 1.924 0 U -3.406e+03 0.00e+00 - 0 0 0 0 0 # 19 PRO HA 654 3.720 50.340 1.936 0 U -4.096e+03 0.00e+00 - 0 0 0 0 0 # 19 PRO HD2 655 1.966 27.347 4.408 0 U 1.195e+03 0.00e+00 - 0 2070 2068 1802 0 # 19 PRO HG3 656 3.534 50.340 1.912 0 U -1.942e+03 0.00e+00 - 0 2073 2071 2069 0 # 19 PRO HD3 657 3.534 50.340 1.759 0 U -1.486e+03 0.00e+00 - 0 2073 2071 1898 0 # 19 PRO HD3 658 4.219 56.479 1.883 0 U -6.411e+03 0.00e+00 - 0 1812 956 1871 0 # 20 GLU HA 659 4.219 56.479 2.216 0 U -1.596e+03 0.00e+00 - 0 1812 956 2118 0 # 20 GLU HA 660 1.869 30.268 8.206 0 U 4.227e+03 0.00e+00 - 0 1871 957 109 0 # 20 GLU HB 661 3.854 70.147 0.725 0 U -1.117e+03 0.00e+00 - 0 0 0 0 0 # 21 THR HB 662 3.854 70.147 4.815 0 U -3.197e+03 0.00e+00 - 0 0 0 0 0 # 21 THR HB 663 0.964 21.841 8.877 0 U 3.327e+03 0.00e+00 - 0 2058 2057 3 0 # 21 THR HG2 664 1.799 34.253 5.411 0 U 1.966e+03 0.00e+00 - 0 1850 787 1807 0 # 22 VAL HB 665 1.799 34.253 6.605 0 U 1.577e+03 0.00e+00 - 0 1850 787 2215 0 # 22 VAL HB 666 1.799 34.253 6.786 0 U 4.028e+03 0.00e+00 - 0 1850 787 2212 0 # 22 VAL HB 667 0.923 20.893 6.600 0 U 2.555e+03 0.00e+00 - 0 1942 1940 2215 0 # 22 VAL HG1 668 0.923 20.893 6.802 0 U 8.673e+02 0.00e+00 - 0 1942 1940 2212 0 # 22 VAL HG1 669 0.923 20.893 8.508 0 U 3.102e+03 0.00e+00 - 0 1942 1940 9 0 # 22 VAL HG1 670 0.624 20.232 6.596 0 U -1.468e+03 0.00e+00 - 0 1943 1941 2215 0 # 22 VAL HG2 671 0.624 20.232 6.787 0 U -5.690e+02 0.00e+00 - 0 1943 1941 2212 0 # 22 VAL HG2 672 1.872 31.601 0.812 0 U 1.298e+04 0.00e+00 - 0 0 0 0 0 # 23 VAL HB 673 0.804 21.347 8.783 0 U 2.636e+03 0.00e+00 - 0 2260 2259 107 0 # 23 VAL HG1 674 0.804 21.347 8.091 0 U 9.250e+02 0.00e+00 - 0 2260 2259 31 0 # 23 VAL HG1 675 0.804 21.347 3.788 0 U 7.215e+03 0.00e+00 - 0 2260 2259 1813 0 # 23 VAL HG1 676 0.832 21.350 8.794 0 U 1.421e+03 0.00e+00 - 0 1945 1944 107 0 # 23 VAL HG2 677 0.832 21.350 4.158 0 U 1.652e+03 0.00e+00 - 0 0 0 0 0 # 23 VAL HG2 678 2.238 35.658 6.972 0 U 3.082e+03 0.00e+00 - 0 1882 1002 171 0 # 24 VAL HB 679 2.238 35.658 8.768 0 U 4.471e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL HB 680 1.034 23.033 0.288 0 U 3.094e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL HG1 681 1.034 23.033 1.800 0 U 1.040e+03 0.00e+00 - 0 1948 1946 1850 0 # 24 VAL HG1 682 1.034 23.033 2.611 0 U 1.290e+03 0.00e+00 - 0 1948 1946 2016 0 # 24 VAL HG1 683 1.034 23.033 5.410 0 U 7.718e+02 0.00e+00 - 0 1948 1946 1807 0 # 24 VAL HG1 684 1.034 23.033 6.789 0 U 5.247e+03 0.00e+00 - 0 1948 1946 2212 0 # 24 VAL HG1 685 0.710 18.432 0.291 0 U -3.999e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL HG2 686 0.710 18.432 2.597 0 U -1.837e+03 0.00e+00 - 0 1949 1947 2016 0 # 24 VAL HG2 687 0.710 18.432 4.205 0 U -3.993e+03 0.00e+00 - 0 1949 1947 1784 0 # 24 VAL HG2 688 0.710 18.432 5.393 0 U -1.508e+03 0.00e+00 - 0 0 0 0 0 # 24 VAL HG2 689 0.710 18.432 6.793 0 U -1.137e+03 0.00e+00 - 0 1949 1947 2212 0 # 24 VAL HG2 690 0.710 18.432 6.973 0 U -3.016e+03 0.00e+00 - 0 1949 1947 171 0 # 24 VAL HG2 691 0.710 18.432 8.066 0 U -8.249e+02 0.00e+00 - 0 1949 1947 31 0 # 24 VAL HG2 692 4.072 57.209 1.721 0 U -3.024e+03 0.00e+00 - 0 1829 1109 2021 0 # 25 SER HA 693 5.363 55.158 4.994 0 U -4.215e+03 0.00e+00 - 0 1793 996 1779 0 # 28 LYS HA 694 1.843 35.097 1.509 0 U 6.010e+03 0.00e+00 - 0 1861 997 1953 0 # 28 LYS HB 695 1.493 24.870 2.717 0 U 1.219e+03 0.00e+00 - 0 0 0 0 0 # 28 LYS HG 696 1.493 24.870 4.978 0 U 9.137e+02 0.00e+00 - 0 1953 1952 1779 0 # 28 LYS HG 697 1.493 24.870 7.209 0 U 1.491e+03 0.00e+00 - 0 1953 1952 2239 0 # 28 LYS HG 698 1.564 29.339 7.220 0 U 6.512e+02 0.00e+00 - 0 1955 1954 2239 0 # 28 LYS HD 699 1.564 29.339 2.724 0 U 2.672e+03 0.00e+00 - 0 0 0 0 0 # 28 LYS HD 700 2.758 41.797 1.538 0 U 2.668e+03 0.00e+00 - 0 0 0 0 0 # 28 LYS HE2 701 2.703 41.797 1.538 0 U 2.628e+03 0.00e+00 - 0 0 0 0 0 # 28 LYS HE3 702 4.444 59.737 0.313 0 U -2.368e+03 0.00e+00 - 0 0 0 0 0 # 29 VAL HA 703 1.509 35.776 0.294 0 U 3.699e+03 0.00e+00 - 0 0 0 0 0 # 29 VAL HB 704 1.509 35.776 0.694 0 U 1.742e+03 0.00e+00 - 0 0 0 0 0 # 29 VAL HB 705 1.509 35.776 1.024 0 U 7.547e+02 0.00e+00 - 0 1851 903 1948 0 # 29 VAL HB 706 0.254 20.019 0.693 0 U -5.688e+03 0.00e+00 - 0 0 0 0 0 # 29 VAL HG1 707 0.254 20.019 1.025 0 U -2.303e+03 0.00e+00 - 0 1963 1962 1948 0 # 29 VAL HG1 708 0.254 20.019 1.603 0 U -1.766e+03 0.00e+00 - 0 1963 1962 1903 0 # 29 VAL HG1 709 0.254 20.019 2.601 0 U -1.313e+03 0.00e+00 - 0 1963 1962 2016 0 # 29 VAL HG1 710 0.254 20.019 2.692 0 U -1.046e+03 0.00e+00 - 0 1963 1962 1868 0 # 29 VAL HG1 711 0.254 20.019 6.796 0 U -1.371e+03 0.00e+00 - 0 1963 1962 2212 0 # 29 VAL HG1 712 0.346 20.058 0.696 0 U -5.503e+03 0.00e+00 - 0 0 0 0 0 # 29 VAL HG2 713 0.346 20.058 1.023 0 U -1.289e+03 0.00e+00 - 0 1961 1960 1948 0 # 29 VAL HG2 714 0.346 20.058 1.599 0 U -1.446e+03 0.00e+00 - 0 1961 1960 1903 0 # 29 VAL HG2 715 0.346 20.058 2.598 0 U -1.068e+03 0.00e+00 - 0 1961 1960 2016 0 # 29 VAL HG2 716 0.346 20.058 2.689 0 U -7.256e+02 0.00e+00 - 0 1961 1960 1868 0 # 29 VAL HG2 717 0.346 20.058 6.790 0 U -1.004e+03 0.00e+00 - 0 1961 1960 2212 0 # 29 VAL HG2 718 0.346 20.058 8.011 0 U -7.828e+02 0.00e+00 - 0 1961 1960 11 0 # 29 VAL HG2 719 4.270 49.569 4.876 0 U -3.874e+03 0.00e+00 - 0 1792 801 1781 0 # 30 ALA HA 720 -0.145 17.239 0.724 0 U -2.337e+03 0.00e+00 - 0 1860 802 1975 0 # 30 ALA HB 721 -0.145 17.239 0.852 0 U -2.025e+03 0.00e+00 - 0 1860 802 1976 0 # 30 ALA HB 722 -0.145 17.239 2.481 0 U -3.085e+03 0.00e+00 - 0 1860 802 1978 0 # 30 ALA HB 723 -0.145 17.239 2.850 0 U -8.957e+02 0.00e+00 - 0 1860 802 1979 0 # 30 ALA HB 724 -0.145 17.239 4.439 0 U -2.093e+03 0.00e+00 - 0 0 0 0 0 # 30 ALA HB 725 -0.145 17.239 4.848 0 U -7.978e+02 0.00e+00 - 0 1860 802 1781 0 # 30 ALA HB 726 -0.145 17.239 6.912 0 U -1.277e+03 0.00e+00 - 0 1860 802 2237 0 # 30 ALA HB 727 -0.145 17.239 7.198 0 U -1.309e+03 0.00e+00 - 0 0 0 0 0 # 30 ALA HB 728 -0.145 17.239 8.657 0 U -7.938e+02 0.00e+00 - 0 1860 802 2261 0 # 30 ALA HB 729 3.171 31.734 0.729 0 U 1.328e+03 0.00e+00 - 0 1888 893 1986 0 # 31 CYS HB2 730 3.171 31.734 1.035 0 U 2.108e+03 0.00e+00 - 0 1888 893 1982 0 # 31 CYS HB2 731 3.171 31.734 6.600 0 U 1.103e+03 0.00e+00 - 0 1888 893 2215 0 # 31 CYS HB2 732 3.171 31.734 7.683 0 U 1.838e+03 0.00e+00 - 0 1888 893 2247 0 # 31 CYS HB2 733 2.465 31.734 0.726 0 U 2.145e+03 0.00e+00 - 0 1910 893 1986 0 # 31 CYS HB3 734 2.465 31.734 1.034 0 U 8.100e+02 0.00e+00 - 0 1910 893 1983 0 # 31 CYS HB3 735 2.465 31.734 6.624 0 U 1.501e+03 0.00e+00 - 0 1910 893 2215 0 # 31 CYS HB3 736 2.465 31.734 7.677 0 U 9.279e+02 0.00e+00 - 0 1910 893 2247 0 # 31 CYS HB3 737 2.465 31.734 8.443 0 U 7.105e+02 0.00e+00 - 0 1910 893 5 0 # 31 CYS HB3 738 2.465 31.734 9.220 0 U 9.392e+02 0.00e+00 - 0 1910 893 2267 0 # 31 CYS HB3 739 4.474 52.806 7.689 0 U -1.173e+03 0.00e+00 - 0 1825 791 2247 0 # 32 ASP HA 740 4.143 45.891 6.850 0 U 9.293e+02 0.00e+00 - 0 1842 1088 2202 0 # 33 GLY HA2 741 3.841 45.891 7.630 0 U 9.890e+02 0.00e+00 - 0 1848 1088 129 0 # 33 GLY HA3 742 4.240 43.992 1.732 0 U 1.658e+03 0.00e+00 - 0 1839 1126 1884 0 # 34 GLY HA2 743 3.577 43.992 1.732 0 U 2.716e+03 0.00e+00 - 0 1845 1126 1884 0 # 34 GLY HA3 744 1.978 30.591 4.223 0 U 4.915e+03 0.00e+00 - 0 0 0 0 0 # 35 GLU HB2 745 1.869 30.591 4.206 0 U 8.749e+03 0.00e+00 - 0 0 0 0 0 # 35 GLU HB3 746 2.236 36.100 8.313 0 U 2.712e+03 0.00e+00 - 0 0 0 0 0 # 35 GLU HG 747 2.236 36.100 4.218 0 U 3.767e+03 0.00e+00 - 0 0 0 0 0 # 35 GLU HG 748 4.243 53.497 1.441 0 U -1.600e+04 0.00e+00 - 0 1823 781 1879 0 # 37 ALA HA 749 4.442 54.378 1.724 0 U -9.419e+03 0.00e+00 - 0 0 0 0 0 # 38 LEU HA 750 1.741 41.004 0.868 0 U 4.102e+03 0.00e+00 - 0 1884 1074 1972 0 # 38 LEU HB 751 1.741 41.004 3.566 0 U 2.191e+03 0.00e+00 - 0 1884 1074 1845 0 # 38 LEU HB 752 1.741 41.004 4.239 0 U 8.693e+02 0.00e+00 - 0 1884 1074 1839 0 # 38 LEU HB 753 1.741 41.004 7.376 0 U 1.152e+03 0.00e+00 - 0 1884 1074 193 0 # 38 LEU HB 754 1.741 41.004 8.309 0 U 1.100e+03 0.00e+00 - 0 1884 1074 121 0 # 38 LEU HB 755 1.684 27.218 0.910 0 U 4.068e+03 0.00e+00 - 0 1968 1967 1972 0 # 38 LEU HG 756 0.982 25.295 1.720 0 U 1.123e+04 0.00e+00 - 0 0 0 0 0 # 38 LEU HD1 757 0.982 25.295 3.566 0 U 6.452e+02 0.00e+00 - 0 1971 1969 1845 0 # 38 LEU HD1 758 0.982 25.295 8.313 0 U 6.141e+02 0.00e+00 - 0 1971 1969 121 0 # 38 LEU HD1 759 0.889 22.578 1.703 0 U 9.033e+03 0.00e+00 - 0 0 0 0 0 # 38 LEU HD2 760 4.380 45.689 7.369 0 U 2.559e+03 0.00e+00 - 0 1840 1123 193 0 # 39 GLY HA2 761 4.310 58.006 8.438 0 U -9.714e+03 0.00e+00 - 0 0 0 0 0 # 42 ARG HA 762 1.555 30.096 8.428 0 U 3.114e+03 0.00e+00 - 0 0 0 0 0 # 42 ARG HB2 763 0.735 26.176 -0.149 0 U 1.223e+03 0.00e+00 - 0 1975 1974 1860 0 # 42 ARG HG2 764 0.865 26.176 -0.149 0 U 1.050e+03 0.00e+00 - 0 1976 1974 1860 0 # 42 ARG HG3 765 0.865 26.176 1.540 0 U 7.527e+02 0.00e+00 - 0 1976 1974 1857 0 # 42 ARG HG3 766 2.498 42.909 -0.152 0 U 2.202e+03 0.00e+00 - 0 1978 1977 1860 0 # 42 ARG HD2 767 2.855 42.909 -0.152 0 U 9.549e+02 0.00e+00 - 0 1979 1977 1860 0 # 42 ARG HD3 768 4.492 59.542 1.037 0 U -3.976e+03 0.00e+00 - 0 0 0 0 0 # 43 VAL HA 769 2.124 35.593 1.037 0 U 8.692e+03 0.00e+00 - 0 0 0 0 0 # 43 VAL HB 770 2.124 35.593 7.688 0 U 9.350e+02 0.00e+00 - 0 1858 858 2247 0 # 43 VAL HB 771 1.058 21.674 1.598 0 U 1.161e+03 0.00e+00 - 0 1982 1980 1989 0 # 43 VAL HG1 772 1.058 21.674 2.102 0 U 6.034e+03 0.00e+00 - 0 1982 1980 1858 0 # 43 VAL HG1 773 1.058 21.674 7.688 0 U 1.804e+03 0.00e+00 - 0 1982 1980 2247 0 # 43 VAL HG1 774 1.058 21.674 8.666 0 U 9.392e+02 0.00e+00 - 0 1982 1980 43 0 # 43 VAL HG1 775 1.027 20.752 2.443 0 U -9.724e+02 0.00e+00 - 0 1983 1981 1910 0 # 43 VAL HG2 776 1.027 20.752 3.168 0 U -1.478e+03 0.00e+00 - 0 1983 1981 1888 0 # 43 VAL HG2 777 1.027 20.752 7.689 0 U -3.410e+03 0.00e+00 - 0 1983 1981 2247 0 # 43 VAL HG2 778 1.027 20.752 6.873 0 U -1.083e+03 0.00e+00 - 0 1983 1981 2208 0 # 43 VAL HG2 779 3.023 29.640 7.067 0 U 1.362e+03 0.00e+00 - 0 0 0 0 0 # 44 TRP HB2 780 3.023 29.640 7.221 0 U 1.892e+03 0.00e+00 - 0 0 0 0 0 # 44 TRP HB2 781 2.935 29.640 4.861 0 U 1.334e+03 0.00e+00 - 0 1984 868 1781 0 # 44 TRP HB3 782 2.935 29.640 7.221 0 U 1.629e+03 0.00e+00 - 0 0 0 0 0 # 44 TRP HB3 783 1.618 44.314 0.312 0 U 1.123e+03 0.00e+00 - 0 0 0 0 0 # 45 LEU HB2 784 1.302 44.314 1.600 0 U 1.311e+04 0.00e+00 - 0 0 0 0 0 # 45 LEU HB3 785 0.744 26.432 0.308 0 U 2.128e+03 0.00e+00 - 0 1986 1985 1961 0 # 45 LEU HD1 786 0.744 26.432 1.577 0 U 2.513e+04 0.00e+00 - 0 0 0 0 0 # 45 LEU HD1 787 0.744 26.432 3.164 0 U 1.131e+03 0.00e+00 - 0 1986 1985 1888 0 # 45 LEU HD1 788 0.744 26.432 3.358 0 U 5.992e+02 0.00e+00 - 0 1986 1985 1904 0 # 45 LEU HD1 789 0.744 26.432 4.256 0 U 4.034e+03 0.00e+00 - 0 1986 1985 1822 0 # 45 LEU HD1 790 0.744 26.432 6.604 0 U 1.844e+03 0.00e+00 - 0 1986 1985 2215 0 # 45 LEU HD1 791 0.744 26.432 6.786 0 U 1.995e+03 0.00e+00 - 0 1986 1985 2212 0 # 45 LEU HD1 792 0.744 26.432 8.813 0 U 7.708e+02 0.00e+00 - 0 1986 1985 55 0 # 45 LEU HD1 793 1.023 23.729 1.586 0 U 8.033e+03 0.00e+00 - 0 0 0 0 0 # 45 LEU HD2 794 1.023 23.729 4.251 0 U 4.290e+03 0.00e+00 - 0 1988 1987 1822 0 # 45 LEU HD2 795 1.023 23.729 8.498 0 U 1.708e+03 0.00e+00 - 0 1988 1987 135 0 # 45 LEU HD2 796 1.023 23.729 8.708 0 U 1.481e+03 0.00e+00 - 0 0 0 0 0 # 45 LEU HD2 797 5.003 57.289 3.788 0 U -2.771e+03 0.00e+00 - 0 1779 1045 1889 0 # 46 SER HA 798 5.003 57.289 5.345 0 U -2.408e+03 0.00e+00 - 0 1779 1045 1793 0 # 46 SER HA 799 4.025 59.591 0.662 0 U -4.997e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE HA 800 4.025 59.591 0.784 0 U -1.462e+03 0.00e+00 - 0 2102 806 1999 0 # 47 ILE HA 801 4.025 59.591 1.165 0 U -9.468e+02 0.00e+00 - 0 2102 806 1998 0 # 47 ILE HA 802 4.025 59.591 2.037 0 U -5.013e+03 0.00e+00 - 0 2102 806 1856 0 # 47 ILE HA 803 4.025 59.591 9.158 0 U -5.824e+02 0.00e+00 - 0 0 0 0 0 # 47 ILE HA 804 2.089 38.818 0.664 0 U 7.374e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE HB 805 2.089 38.818 4.592 0 U 2.020e+03 0.00e+00 - 0 2103 807 1810 0 # 47 ILE HB 806 2.089 38.818 7.347 0 U 3.693e+03 0.00e+00 - 0 2103 807 2227 0 # 47 ILE HB 807 1.450 28.783 0.663 0 U 1.804e+04 0.00e+00 - 0 0 0 0 0 # 47 ILE HG12 808 1.450 28.783 2.064 0 U 2.547e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE HG12 809 1.450 28.783 4.999 0 U 6.723e+02 0.00e+00 - 0 2107 2104 1779 0 # 47 ILE HG12 810 0.673 28.783 2.064 0 U 2.137e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE HG13 811 0.673 28.783 9.177 0 U 5.950e+02 0.00e+00 - 0 2108 2104 101 0 # 47 ILE HG13 812 0.668 17.261 2.203 0 U -1.849e+03 0.00e+00 - 0 2106 2105 1913 0 # 47 ILE HG2 813 0.668 17.261 2.800 0 U -1.478e+03 0.00e+00 - 0 2106 2105 1847 0 # 47 ILE HG2 814 0.668 17.261 2.952 0 U -2.775e+03 0.00e+00 - 0 2106 2105 1841 0 # 47 ILE HG2 815 0.668 17.261 3.523 0 U -1.434e+03 0.00e+00 - 0 2106 2105 2089 0 # 47 ILE HG2 816 0.668 17.261 5.893 0 U -1.786e+03 0.00e+00 - 0 2106 2105 1809 0 # 47 ILE HG2 817 0.668 17.261 6.475 0 U -2.860e+03 0.00e+00 - 0 2106 2105 2225 0 # 47 ILE HG2 818 0.668 17.261 7.062 0 U -1.450e+03 0.00e+00 - 0 2106 2105 151 0 # 47 ILE HG2 819 0.668 17.261 7.349 0 U -3.378e+03 0.00e+00 - 0 2106 2105 2227 0 # 47 ILE HG2 820 0.668 17.261 8.872 0 U -1.012e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE HG2 821 0.665 13.448 0.293 0 U -3.562e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE HD1 822 0.665 13.448 2.214 0 U -1.852e+03 0.00e+00 - 0 2110 2109 1913 0 # 47 ILE HD1 823 0.665 13.448 2.599 0 U -2.036e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE HD1 824 0.665 13.448 2.710 0 U -7.306e+02 0.00e+00 - 0 2110 2109 1868 0 # 47 ILE HD1 825 0.665 13.448 4.201 0 U -8.229e+02 0.00e+00 - 0 2110 2109 1784 0 # 47 ILE HD1 826 0.665 13.448 4.594 0 U -2.530e+03 0.00e+00 - 0 2110 2109 1810 0 # 47 ILE HD1 827 0.665 13.448 5.400 0 U -1.117e+03 0.00e+00 - 0 2110 2109 2205 0 # 47 ILE HD1 828 0.665 13.448 5.900 0 U -5.739e+02 0.00e+00 - 0 2110 2109 1809 0 # 47 ILE HD1 829 0.665 13.448 6.781 0 U -5.463e+02 0.00e+00 - 0 0 0 0 0 # 47 ILE HD1 830 0.665 13.448 8.877 0 U -2.002e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE HD1 831 0.665 13.448 9.174 0 U -8.119e+02 0.00e+00 - 0 2110 2109 101 0 # 47 ILE HD1 832 2.060 32.147 4.060 0 U 6.163e+02 0.00e+00 - 0 1892 2083 1885 0 # 48 PRO HB2 833 2.060 32.147 6.668 0 U 1.824e+03 0.00e+00 - 0 1892 2083 197 0 # 48 PRO HB2 834 2.476 32.147 2.066 0 U 1.741e+04 0.00e+00 - 0 1915 2083 1892 0 # 48 PRO HB3 835 2.476 32.147 4.069 0 U 6.156e+02 0.00e+00 - 0 0 0 0 0 # 48 PRO HB3 836 4.098 51.321 0.661 0 U -1.743e+03 0.00e+00 - 0 2088 2087 2106 0 # 48 PRO HD2 837 4.098 51.321 2.068 0 U -3.482e+03 0.00e+00 - 0 0 0 0 0 # 48 PRO HD2 838 4.062 57.866 6.472 0 U -3.601e+03 0.00e+00 - 0 1827 877 2225 0 # 49 HIS HA 839 4.062 57.866 7.353 0 U -9.128e+02 0.00e+00 - 0 1827 877 2227 0 # 49 HIS HA 840 2.799 27.585 4.782 0 U 8.030e+02 0.00e+00 - 0 0 0 0 0 # 49 HIS HB 841 2.077 29.397 1.055 0 U 8.796e+02 0.00e+00 - 0 1886 1098 1995 0 # 50 GLU HB 842 4.427 61.454 2.060 0 U -9.185e+02 0.00e+00 - 0 1832 1134 1886 0 # 51 THR HA 843 4.427 61.454 7.313 0 U -1.018e+03 0.00e+00 - 0 0 0 0 0 # 51 THR HA 844 4.038 69.731 2.063 0 U -1.327e+03 0.00e+00 - 0 0 0 0 0 # 51 THR HB 845 4.038 69.731 4.788 0 U -2.607e+03 0.00e+00 - 0 0 0 0 0 # 51 THR HB 846 4.038 69.731 6.844 0 U -1.383e+03 0.00e+00 - 0 1885 1135 2240 0 # 51 THR HB 847 4.038 69.731 7.056 0 U -7.095e+02 0.00e+00 - 0 1885 1135 151 0 # 51 THR HB 848 4.038 69.731 7.256 0 U -1.570e+03 0.00e+00 - 0 1885 1135 2242 0 # 51 THR HB 849 1.057 22.221 2.055 0 U 5.126e+03 0.00e+00 - 0 1995 1994 1886 0 # 51 THR HG2 850 1.057 22.221 2.425 0 U 1.431e+03 0.00e+00 - 0 1995 1994 1992 0 # 51 THR HG2 851 1.057 22.221 7.257 0 U 9.904e+02 0.00e+00 - 0 1995 1994 2242 0 # 51 THR HG2 852 2.972 46.452 0.663 0 U 1.595e+03 0.00e+00 - 0 1841 1130 2106 0 # 52 GLY HA2 853 2.972 46.452 6.476 0 U 8.713e+02 0.00e+00 - 0 1841 1130 2225 0 # 52 GLY HA2 854 2.972 46.452 7.422 0 U 6.371e+02 0.00e+00 - 0 1841 1130 2244 0 # 52 GLY HA2 855 2.809 46.452 0.662 0 U 1.040e+03 0.00e+00 - 0 1847 1130 2106 0 # 52 GLY HA3 856 2.809 46.452 7.433 0 U 6.633e+02 0.00e+00 - 0 1847 1130 2244 0 # 52 GLY HA3 857 5.898 54.951 0.662 0 U -2.687e+03 0.00e+00 - 0 0 0 0 0 # 53 PHE HA 858 5.898 54.951 0.919 0 U -8.844e+02 0.00e+00 - 0 1809 1104 2123 0 # 53 PHE HA 859 5.898 54.951 5.159 0 U -4.152e+03 0.00e+00 - 0 1809 1104 2119 0 # 53 PHE HA 860 5.898 54.951 8.842 0 U -9.440e+02 0.00e+00 - 0 1809 1104 17 0 # 53 PHE HA 861 2.843 43.486 0.961 0 U 2.080e+03 0.00e+00 - 0 0 0 0 0 # 53 PHE HB 862 2.843 43.486 5.159 0 U 1.114e+03 0.00e+00 - 0 1869 1105 2119 0 # 53 PHE HB 863 4.359 60.436 0.745 0 U -1.580e+03 0.00e+00 - 0 1786 991 1999 0 # 54 VAL HA 864 2.037 36.036 0.645 0 U 1.798e+03 0.00e+00 - 0 0 0 0 0 # 54 VAL HB 865 2.037 36.036 3.529 0 U 1.017e+03 0.00e+00 - 0 1856 992 2089 0 # 54 VAL HB 866 2.037 36.036 4.034 0 U 3.818e+03 0.00e+00 - 0 1856 992 2102 0 # 54 VAL HB 867 0.781 21.557 2.691 0 U 3.614e+03 0.00e+00 - 0 1999 1997 1868 0 # 54 VAL HG1 868 0.781 21.557 4.032 0 U 1.386e+03 0.00e+00 - 0 1999 1997 2102 0 # 54 VAL HG1 869 0.781 21.557 6.794 0 U 1.870e+03 0.00e+00 - 0 1999 1997 2212 0 # 54 VAL HG1 870 0.781 21.557 9.008 0 U 9.876e+02 0.00e+00 - 0 1999 1997 41 0 # 54 VAL HG1 871 1.184 22.256 4.045 0 U 1.517e+03 0.00e+00 - 0 1998 1996 2102 0 # 54 VAL HG2 872 1.184 22.256 8.415 0 U 6.331e+03 0.00e+00 - 0 1998 1996 37 0 # 54 VAL HG2 873 1.184 22.256 8.705 0 U 9.805e+02 0.00e+00 - 0 1998 1996 125 0 # 54 VAL HG2 874 5.358 53.883 4.910 0 U -3.133e+03 0.00e+00 - 0 1782 852 1788 0 # 55 GLU HA 875 2.266 36.898 1.510 0 U 1.194e+03 0.00e+00 - 0 2001 2000 2011 0 # 55 GLU HG2 876 2.266 36.898 6.848 0 U 6.452e+02 0.00e+00 - 0 2001 2000 2240 0 # 55 GLU HG2 877 2.266 36.898 7.222 0 U 1.005e+03 0.00e+00 - 0 2001 2000 2265 0 # 55 GLU HG2 878 2.157 36.898 6.846 0 U 8.200e+02 0.00e+00 - 0 2002 2000 2240 0 # 55 GLU HG3 879 4.260 60.314 0.742 0 U -3.658e+03 0.00e+00 - 0 1822 832 1986 0 # 56 CYS HA 880 4.260 60.314 1.020 0 U -3.342e+03 0.00e+00 - 0 1822 832 1988 0 # 56 CYS HA 881 3.360 30.863 0.740 0 U 1.573e+03 0.00e+00 - 0 1904 833 1986 0 # 56 CYS HB2 882 3.360 30.863 1.731 0 U 7.919e+02 0.00e+00 - 0 0 0 0 0 # 56 CYS HB2 883 3.360 30.863 6.607 0 U 9.236e+02 0.00e+00 - 0 1904 833 2215 0 # 56 CYS HB2 884 3.360 30.863 8.043 0 U 1.447e+03 0.00e+00 - 0 0 0 0 0 # 56 CYS HB2 885 3.360 30.863 8.319 0 U 1.535e+03 0.00e+00 - 0 1904 833 91 0 # 56 CYS HB2 886 2.862 30.863 0.736 0 U 2.816e+03 0.00e+00 - 0 1927 833 1986 0 # 56 CYS HB3 887 2.862 30.863 1.014 0 U 5.978e+02 0.00e+00 - 0 1927 833 1988 0 # 56 CYS HB3 888 2.862 30.863 6.601 0 U 1.563e+03 0.00e+00 - 0 1927 833 2215 0 # 56 CYS HB3 889 2.862 30.863 8.048 0 U 5.957e+02 0.00e+00 - 0 1927 833 123 0 # 56 CYS HB3 890 2.862 30.863 8.316 0 U 8.824e+02 0.00e+00 - 0 1927 833 91 0 # 56 CYS HB3 891 4.073 46.284 9.589 0 U 5.715e+02 0.00e+00 - 0 1838 1069 75 0 # 57 GLY HA2 892 5.053 58.521 8.057 0 U -1.677e+03 0.00e+00 - 0 0 0 0 0 # 59 CYS HA 893 3.351 31.906 6.872 0 U 2.227e+03 0.00e+00 - 0 1876 1041 2202 0 # 59 CYS HB2 894 3.351 31.906 8.069 0 U 1.656e+03 0.00e+00 - 0 1876 1041 127 0 # 59 CYS HB2 895 3.150 31.906 8.049 0 U 1.300e+03 0.00e+00 - 0 0 0 0 0 # 59 CYS HB3 896 3.150 31.906 6.873 0 U 3.574e+03 0.00e+00 - 0 2003 1041 2202 0 # 59 CYS HB3 897 4.155 58.637 1.255 0 U -3.129e+03 0.00e+00 - 0 0 0 0 0 # 61 ARG HA 898 4.155 58.637 2.894 0 U -6.323e+02 0.00e+00 - 0 0 0 0 0 # 61 ARG HA 899 1.762 31.644 6.594 0 U 8.924e+02 0.00e+00 - 0 1909 967 2215 0 # 61 ARG HB2 900 1.762 31.644 8.317 0 U 3.648e+03 0.00e+00 - 0 1909 967 91 0 # 61 ARG HB2 901 1.218 31.644 6.599 0 U 5.651e+02 0.00e+00 - 0 1932 967 2215 0 # 61 ARG HB3 902 3.072 43.876 9.217 0 U 6.170e+02 0.00e+00 - 0 2008 2007 2267 0 # 61 ARG HD2 903 3.072 43.876 7.091 0 U 7.537e+02 0.00e+00 - 0 0 0 0 0 # 61 ARG HD2 904 3.072 43.876 6.568 0 U 1.039e+03 0.00e+00 - 0 0 0 0 0 # 61 ARG HD2 905 3.072 43.876 1.264 0 U 2.185e+03 0.00e+00 - 0 2008 2007 2005 0 # 61 ARG HD2 906 2.876 43.876 1.264 0 U 2.616e+03 0.00e+00 - 0 2009 2007 2005 0 # 61 ARG HD3 907 2.876 43.876 0.612 0 U 8.733e+02 0.00e+00 - 0 2009 2007 1943 0 # 61 ARG HD3 908 2.876 43.876 6.593 0 U 6.995e+02 0.00e+00 - 0 2009 2007 2215 0 # 61 ARG HD3 909 2.876 43.876 9.199 0 U 1.521e+03 0.00e+00 - 0 2009 2007 2267 0 # 61 ARG HD3 910 1.724 32.914 2.889 0 U 1.565e+03 0.00e+00 - 0 0 0 0 0 # 62 ARG HB 911 1.535 27.998 6.861 0 U 9.066e+02 0.00e+00 - 0 2011 2010 2240 0 # 62 ARG HG2 912 1.535 27.998 9.026 0 U 6.633e+02 0.00e+00 - 0 2011 2010 41 0 # 62 ARG HG2 913 1.535 27.998 2.167 0 U 7.376e+02 0.00e+00 - 0 2011 2010 2002 0 # 62 ARG HG2 914 1.535 27.998 2.252 0 U 7.366e+02 0.00e+00 - 0 2011 2010 2001 0 # 62 ARG HG2 915 1.408 27.998 2.248 0 U 7.517e+02 0.00e+00 - 0 2012 2010 2001 0 # 62 ARG HG3 916 1.408 27.998 9.029 0 U 6.049e+02 0.00e+00 - 0 2012 2010 41 0 # 62 ARG HG3 917 2.931 43.250 6.284 0 U 8.080e+02 0.00e+00 - 0 0 0 0 0 # 62 ARG HD2 918 2.931 43.250 0.725 0 U 1.016e+03 0.00e+00 - 0 2014 2013 2127 0 # 62 ARG HD2 919 5.418 56.615 0.682 0 U -1.009e+03 0.00e+00 - 0 0 0 0 0 # 63 TYR HA 920 5.418 56.615 0.947 0 U -1.371e+03 0.00e+00 - 0 1807 862 1942 0 # 63 TYR HA 921 5.418 56.615 1.787 0 U -1.996e+03 0.00e+00 - 0 1807 862 1850 0 # 63 TYR HA 922 2.704 40.442 0.755 0 U 3.074e+03 0.00e+00 - 0 0 0 0 0 # 63 TYR HB2 923 2.704 40.442 0.319 0 U 6.341e+02 0.00e+00 - 0 1868 863 1961 0 # 63 TYR HB2 924 2.602 40.442 0.258 0 U 8.693e+02 0.00e+00 - 0 2016 863 1963 0 # 63 TYR HB3 925 2.602 40.442 0.720 0 U 2.772e+03 0.00e+00 - 0 0 0 0 0 # 63 TYR HB3 926 5.166 58.068 0.657 0 U -2.062e+03 0.00e+00 - 0 0 0 0 0 # 64 ILE HA 927 5.166 58.068 2.831 0 U -2.707e+03 0.00e+00 - 0 2119 981 1869 0 # 64 ILE HA 928 5.166 58.068 5.885 0 U -3.624e+03 0.00e+00 - 0 2119 981 1809 0 # 64 ILE HA 929 5.166 58.068 8.846 0 U -6.756e+03 0.00e+00 - 0 0 0 0 0 # 64 ILE HA 930 1.471 42.657 8.876 0 U 3.210e+03 0.00e+00 - 0 2120 982 97 0 # 64 ILE HB 931 1.579 27.812 0.983 0 U 1.618e+04 0.00e+00 - 0 2125 2121 2124 0 # 64 ILE HG12 932 1.579 27.812 8.861 0 U 1.601e+03 0.00e+00 - 0 0 0 0 0 # 64 ILE HG12 933 1.001 27.812 8.861 0 U 1.016e+03 0.00e+00 - 0 2124 2121 97 0 # 64 ILE HG13 934 1.001 27.812 2.824 0 U 1.619e+03 0.00e+00 - 0 0 0 0 0 # 64 ILE HG13 935 1.579 27.812 2.824 0 U 1.453e+03 0.00e+00 - 0 0 0 0 0 # 64 ILE HG12 936 0.914 16.874 1.443 0 U -7.953e+03 0.00e+00 - 0 0 0 0 0 # 64 ILE HG2 937 0.914 16.874 3.165 0 U -1.430e+03 0.00e+00 - 0 2123 2122 1916 0 # 64 ILE HG2 938 0.914 16.874 4.174 0 U -1.667e+03 0.00e+00 - 0 0 0 0 0 # 64 ILE HG2 939 0.914 16.874 4.889 0 U -1.837e+03 0.00e+00 - 0 2123 2122 1811 0 # 64 ILE HG2 940 0.914 16.874 6.841 0 U -8.420e+02 0.00e+00 - 0 2123 2122 2240 0 # 64 ILE HG2 941 0.914 16.874 5.880 0 U -7.547e+02 0.00e+00 - 0 2123 2122 1809 0 # 64 ILE HG2 942 0.914 16.874 3.357 0 U -7.597e+02 0.00e+00 - 0 2123 2122 1893 0 # 64 ILE HG2 943 0.914 16.874 8.866 0 U -4.044e+03 0.00e+00 - 0 0 0 0 0 # 64 ILE HG2 944 0.738 14.433 1.436 0 U -4.743e+03 0.00e+00 - 0 0 0 0 0 # 64 ILE HD1 945 0.738 14.433 2.846 0 U -1.456e+03 0.00e+00 - 0 0 0 0 0 # 64 ILE HD1 946 0.738 14.433 4.159 0 U -1.488e+03 0.00e+00 - 0 2127 2126 1806 0 # 64 ILE HD1 947 4.211 59.224 0.696 0 U -4.482e+03 0.00e+00 - 0 0 0 0 0 # 65 HIS HA 948 4.211 59.224 8.809 0 U -2.828e+03 0.00e+00 - 0 0 0 0 0 # 65 HIS HA 949 2.551 31.648 0.663 0 U 1.666e+03 0.00e+00 - 0 0 0 0 0 # 65 HIS HB2 950 2.551 31.648 7.457 0 U 9.137e+02 0.00e+00 - 0 2017 812 2244 0 # 65 HIS HB2 951 2.218 31.648 0.663 0 U 2.744e+03 0.00e+00 - 0 0 0 0 0 # 65 HIS HB3 952 2.218 31.648 5.410 0 U 6.241e+02 0.00e+00 - 0 1913 812 2205 0 # 65 HIS HB3 953 3.801 58.872 0.792 0 U -8.010e+03 0.00e+00 - 0 1813 842 2260 0 # 66 GLU HA 954 3.801 58.872 7.684 0 U -1.143e+03 0.00e+00 - 0 1813 842 61 0 # 66 GLU HA 955 1.613 28.698 0.758 0 U 2.591e+03 0.00e+00 - 0 0 0 0 0 # 66 GLU HB2 956 1.804 28.698 0.788 0 U 1.497e+03 0.00e+00 - 0 2018 843 2260 0 # 66 GLU HB3 957 1.941 34.232 9.567 0 U 5.729e+02 0.00e+00 - 0 2020 2019 111 0 # 66 GLU HG2 958 1.725 34.232 4.065 0 U 1.000e+03 0.00e+00 - 0 0 0 0 0 # 66 GLU HG3 959 4.334 63.565 4.785 0 U -1.837e+03 0.00e+00 - 0 0 0 0 0 # 67 SER HB2 960 4.334 63.565 7.827 0 U -1.137e+03 0.00e+00 - 0 0 0 0 0 # 67 SER HB2 961 4.088 63.565 4.786 0 U -1.648e+03 0.00e+00 - 0 0 0 0 0 # 67 SER HB3 962 3.363 40.065 0.717 0 U 8.452e+02 0.00e+00 - 0 1893 923 2127 0 # 68 PHE HB2 963 3.363 40.065 0.917 0 U 1.186e+03 0.00e+00 - 0 1893 923 2123 0 # 68 PHE HB2 964 3.182 40.065 0.723 0 U 6.063e+02 0.00e+00 - 0 1916 923 2127 0 # 68 PHE HB3 965 3.182 40.065 0.913 0 U 9.847e+02 0.00e+00 - 0 1916 923 2123 0 # 68 PHE HB3 966 4.167 53.869 0.738 0 U -1.982e+03 0.00e+00 - 0 1806 907 2127 0 # 69 ALA HA 967 4.167 53.869 0.906 0 U -2.323e+03 0.00e+00 - 0 1806 907 2123 0 # 69 ALA HA 968 1.416 19.337 0.818 0 U -1.459e+04 0.00e+00 - 0 0 0 0 0 # 69 ALA HB 969 1.416 19.337 4.185 0 U -1.340e+04 0.00e+00 - 0 1867 908 1806 0 # 69 ALA HB 970 4.221 53.124 0.840 0 U -1.102e+03 0.00e+00 - 0 0 0 0 0 # 70 ALA HA 971 4.221 53.124 1.401 0 U -1.807e+04 0.00e+00 - 0 0 0 0 0 # 70 ALA HA 972 1.386 18.686 4.223 0 U -1.404e+04 0.00e+00 - 0 1865 977 1803 0 # 70 ALA HB 973 1.386 18.686 8.256 0 U -9.044e+03 0.00e+00 - 0 1865 977 95 0 # 70 ALA HB 974 4.228 53.035 7.897 0 U -5.543e+03 0.00e+00 - 0 0 0 0 0 # 71 ALA HA 975 1.430 19.046 4.222 0 U -1.369e+04 0.00e+00 - 0 1875 962 1816 0 # 71 ALA HB 976 4.259 56.353 8.033 0 U -8.044e+03 0.00e+00 - 0 0 0 0 0 # 72 LYS HA 977 1.829 32.469 4.254 0 U 3.054e+03 0.00e+00 - 0 1895 1032 1799 0 # 72 LYS HB2 978 1.829 32.469 8.037 0 U 2.191e+03 0.00e+00 - 0 0 0 0 0 # 72 LYS HB2 979 1.767 32.469 8.037 0 U 2.105e+03 0.00e+00 - 0 0 0 0 0 # 72 LYS HB3 980 1.767 32.469 4.254 0 U 3.339e+03 0.00e+00 - 0 1918 1032 1799 0 # 72 LYS HB3 981 4.284 55.023 0.788 0 U -4.709e+03 0.00e+00 - 0 1805 941 2033 0 # 73 LEU HA 982 4.284 55.023 1.573 0 U -2.663e+03 0.00e+00 - 0 0 0 0 0 # 73 LEU HA 983 1.588 42.201 0.821 0 U 3.339e+03 0.00e+00 - 0 0 0 0 0 # 73 LEU HB2 984 1.435 42.201 0.821 0 U 4.199e+03 0.00e+00 - 0 0 0 0 0 # 73 LEU HB3 985 0.837 24.984 4.223 0 U 7.276e+02 0.00e+00 - 0 0 0 0 0 # 73 LEU HD1 986 0.837 24.984 1.595 0 U 1.779e+03 0.00e+00 - 0 0 0 0 0 # 73 LEU HD1 987 0.801 23.234 1.567 0 U 4.102e+03 0.00e+00 - 0 0 0 0 0 # 73 LEU HD2 988 0.964 21.841 8.222 0 U 5.829e+02 0.00e+00 - 0 2058 2057 109 0 989 0.804 21.347 1.599 0 U 4.721e+03 0.00e+00 - 0 2260 2259 1872 0 990 1.034 23.033 6.619 0 U 1.370e+03 0.00e+00 - 0 1948 1946 2215 0 991 1.034 23.033 6.972 0 U 7.316e+02 0.00e+00 - 0 1948 1946 171 0 992 1.251 21.340 7.613 0 U 5.772e+02 0.00e+00 - 0 1951 1950 103 0 993 1.843 35.097 6.908 0 U 7.618e+02 0.00e+00 - 0 1861 997 2237 0 994 4.270 49.569 9.641 0 U -8.139e+02 0.00e+00 - 0 1792 801 21 0 995 0.668 17.261 2.546 0 U -6.222e+02 0.00e+00 - 0 2106 2105 2017 0 996 0.668 17.261 5.158 0 U -6.232e+02 0.00e+00 - 0 2106 2105 2119 0 997 0.668 17.261 7.824 0 U -5.356e+02 0.00e+00 - 0 2106 2105 195 0 998 2.060 32.147 9.189 0 U 6.974e+02 0.00e+00 - 0 1892 2083 147 0 999 2.060 32.147 9.032 0 U 6.021e+02 0.00e+00 - 0 1892 2083 47 0 1000 2.060 32.147 7.838 0 U 6.462e+02 0.00e+00 - 0 1892 2083 195 0 1001 4.062 57.866 6.815 0 U -6.202e+02 0.00e+00 - 0 1827 877 2223 0 1002 5.358 53.883 9.035 0 U -1.050e+03 0.00e+00 - 0 1782 852 41 0 ; save_ save_13Caro_peaklist _Saveframe_category spectral_peak_list loop_ _Software_label $CARA $CYANA $XEASY stop_ _Experiment_label "3D 1H-15N/13C NOESY" _Number_of_spectral_dimensions ? loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H aromatic 2 C aromatic 3 H all stop_ _Sample_label $NC _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 C13 #INAME 3 H1 1 6.880 128.991 2.807 0 U -6.744e+02 0.00e+00 - 0 2202 2207 2101 0 # 40 HIS HD2 2 7.357 120.264 4.595 0 U -1.114e+03 0.00e+00 - 0 2227 2226 1810 0 # 27 TRP HE3 3 7.357 120.264 6.487 0 U -5.342e+02 0.00e+00 - 0 2227 2226 2225 0 # 27 TRP HE3 4 7.357 120.264 3.721 0 U -1.140e+03 0.00e+00 - 0 2227 2226 1901 0 # 27 TRP HE3 5 6.920 122.063 7.464 0 U -8.009e+02 0.00e+00 - 0 2237 2236 2232 0 # 44 TRP HZ3 6 6.836 113.371 9.871 0 U -2.161e+03 0.00e+00 - 0 2220 2221 2218 0 # 27 TRP HZ2 7 6.869 132.554 4.407 0 U -5.512e+02 0.00e+00 - 0 2208 2209 1817 0 # 58 TYR HD 8 6.869 132.554 2.407 0 U -2.184e+03 0.00e+00 - 0 2208 2209 1902 0 # 58 TYR HD 9 6.869 132.554 1.757 0 U -1.783e+03 0.00e+00 - 0 0 0 0 0 # 58 TYR HD 10 6.869 132.554 9.589 0 U -8.901e+02 0.00e+00 - 0 2208 2209 75 0 # 58 TYR HD 11 6.799 133.484 6.615 0 U 1.543e+04 0.00e+00 - 0 2212 2213 2215 0 # 63 TYR HD 12 6.799 133.484 9.031 0 U 1.581e+03 0.00e+00 - 0 2212 2213 41 0 # 63 TYR HD 13 6.799 133.484 5.408 0 U 2.350e+03 0.00e+00 - 0 2212 2213 1807 0 # 63 TYR HD 14 6.710 118.728 9.057 0 U -1.640e+03 0.00e+00 - 0 2203 2204 47 0 # 49 HIS HD2 15 6.710 118.728 2.788 0 U -1.371e+03 0.00e+00 - 0 2203 2204 1881 0 # 49 HIS HD2 16 7.464 114.505 6.920 0 U -6.604e+02 0.00e+00 - 0 2232 2233 2237 0 # 44 TRP HZ2 17 7.464 114.505 7.178 0 U -8.055e+03 0.00e+00 - 0 2232 2233 2235 0 # 44 TRP HZ2 18 7.464 114.505 10.106 0 U -2.603e+03 0.00e+00 - 0 2232 2233 2230 0 # 44 TRP HZ2 19 6.615 116.910 6.799 0 U -2.410e+04 0.00e+00 - 0 2215 2214 2212 0 # 63 TYR HE 20 7.178 124.552 6.909 0 U -7.521e+03 0.00e+00 - 0 2235 2234 2237 0 # 44 TRP HH2 21 7.178 124.552 7.456 0 U -6.973e+03 0.00e+00 - 0 2235 2234 2232 0 # 44 TRP HH2 22 7.468 132.282 4.630 0 U -4.484e+02 0.00e+00 - 0 2244 2245 1794 0 # 68 PHE HD 23 7.468 132.282 8.629 0 U -6.002e+02 0.00e+00 - 0 2244 2245 71 0 # 68 PHE HD 24 7.468 132.282 3.353 0 U -2.309e+03 0.00e+00 - 0 2244 2245 1893 0 # 68 PHE HD 25 7.468 132.282 3.162 0 U -1.526e+03 0.00e+00 - 0 2244 2245 1916 0 # 68 PHE HD 26 6.820 123.120 6.474 0 U -2.996e+03 0.00e+00 - 0 2223 2222 2225 0 # 27 TRP HH2 27 7.219 119.762 6.920 0 U -5.021e+03 0.00e+00 - 0 2239 2238 2237 0 # 44 TRP HE3 28 7.219 119.762 8.684 0 U -5.030e+02 0.00e+00 - 0 2239 2238 43 0 # 44 TRP HE3 29 7.267 131.241 6.858 0 U -7.794e+03 0.00e+00 - 0 2242 2243 2240 0 # 53 PHE HE 30 6.487 120.722 2.956 0 U -9.539e+02 0.00e+00 - 0 2225 2224 1841 0 # 27 TRP HZ3 31 6.487 120.722 7.357 0 U -6.925e+02 0.00e+00 - 0 2225 2224 2227 0 # 27 TRP HZ3 32 6.487 120.722 6.815 0 U -1.815e+03 0.00e+00 - 0 2225 2224 2223 0 # 27 TRP HZ3 33 7.692 141.175 6.874 0 U 6.814e+02 0.00e+00 - 0 0 0 0 0 # 40 HIS HE1 34 7.692 141.175 12.134 0 U 4.187e+03 0.00e+00 - 0 2247 2249 2258 0 # 40 HIS HE1 35 7.222 126.831 10.098 0 U -5.680e+03 0.00e+00 - 0 2228 2229 2230 0 # 44 TRP HD1 36 7.222 126.831 8.684 0 U -1.906e+03 0.00e+00 - 0 2228 2229 43 0 # 44 TRP HD1 37 6.858 131.521 7.253 0 U -9.384e+03 0.00e+00 - 0 2240 2241 2242 0 # 53 PHE HD 38 6.858 131.521 2.843 0 U -5.246e+03 0.00e+00 - 0 2240 2241 1869 0 # 53 PHE HD 39 5.410 117.025 2.218 0 U -1.426e+03 0.00e+00 - 0 2205 2206 1913 0 # 65 HIS HD2 40 7.332 126.816 8.381 0 U -2.591e+03 0.00e+00 - 0 2216 2217 131 0 # 27 TRP HD1 41 7.332 126.816 2.927 0 U -3.036e+03 0.00e+00 - 0 2216 2217 1924 0 # 27 TRP HD1 42 7.332 126.816 9.871 0 U -5.808e+03 0.00e+00 - 0 2216 2217 2218 0 # 27 TRP HD1 43 7.332 126.816 3.721 0 U -1.137e+03 0.00e+00 - 0 2216 2217 1901 0 # 27 TRP HD1 44 6.487 120.722 0.660 0 U -1.669e+03 0.00e+00 - 0 2225 2224 2106 0 # 27 TRP HZ3 45 6.487 120.722 4.055 0 U -1.925e+03 0.00e+00 - 0 2225 2224 1827 0 # 27 TRP HZ3 46 6.820 123.120 4.055 0 U -8.830e+02 0.00e+00 - 0 2223 2222 1827 0 # 27 TRP HH2 47 6.820 123.120 7.381 0 U -3.069e+03 0.00e+00 - 0 2223 2222 2227 0 # 27 TRP HH2 48 6.836 113.371 6.476 0 U -7.728e+02 0.00e+00 - 0 2220 2221 2225 0 # 27 TRP HZ2 49 6.836 113.371 7.374 0 U -1.136e+03 0.00e+00 - 0 0 0 0 0 # 27 TRP HZ2 50 7.332 126.816 4.711 0 U -7.748e+02 0.00e+00 - 0 2216 2217 1820 0 # 27 TRP HD1 51 7.357 120.264 0.664 0 U -2.320e+03 0.00e+00 - 0 2227 2226 2106 0 # 27 TRP HE3 52 7.357 120.264 2.075 0 U -3.012e+03 0.00e+00 - 0 2227 2226 2103 0 # 27 TRP HE3 53 6.920 122.063 -0.152 0 U -1.035e+03 0.00e+00 - 0 2237 2236 1860 0 # 44 TRP HZ3 54 6.920 122.063 1.494 0 U -8.711e+02 0.00e+00 - 0 2237 2236 1953 0 # 44 TRP HZ3 55 6.920 122.063 1.818 0 U -5.016e+02 0.00e+00 - 0 2237 2236 1861 0 # 44 TRP HZ3 56 6.920 122.063 4.440 0 U -1.168e+03 0.00e+00 - 0 2237 2236 1778 0 # 44 TRP HZ3 57 6.920 122.063 7.193 0 U -1.036e+04 0.00e+00 - 0 0 0 0 0 # 44 TRP HZ3 58 6.920 122.063 7.996 0 U -9.256e+02 0.00e+00 - 0 2237 2236 11 0 # 44 TRP HZ3 59 7.178 124.552 -0.150 0 U -1.062e+03 0.00e+00 - 0 2235 2234 1860 0 # 44 TRP HH2 60 7.219 119.762 -0.150 0 U -6.232e+02 0.00e+00 - 0 2239 2238 1860 0 # 44 TRP HE3 61 7.219 119.762 1.484 0 U -2.663e+03 0.00e+00 - 0 2239 2238 1953 0 # 44 TRP HE3 62 7.219 119.762 1.839 0 U -1.369e+03 0.00e+00 - 0 2239 2238 1861 0 # 44 TRP HE3 63 7.219 119.762 2.943 0 U -2.603e+03 0.00e+00 - 0 2239 2238 1984 0 # 44 TRP HE3 64 7.219 119.762 4.262 0 U -6.885e+02 0.00e+00 - 0 2239 2238 1792 0 # 44 TRP HE3 65 7.219 119.762 4.426 0 U -4.945e+02 0.00e+00 - 0 0 0 0 0 # 44 TRP HE3 66 7.219 119.762 4.867 0 U -1.829e+03 0.00e+00 - 0 2239 2238 1781 0 # 44 TRP HE3 67 7.219 119.762 9.108 0 U -9.625e+02 0.00e+00 - 0 2239 2238 59 0 # 44 TRP HE3 68 7.219 119.762 9.630 0 U -1.016e+03 0.00e+00 - 0 2239 2238 21 0 # 44 TRP HE3 69 7.222 126.831 3.006 0 U -2.908e+03 0.00e+00 - 0 2228 2229 1853 0 # 44 TRP HD1 70 7.464 114.505 -0.153 0 U -1.016e+03 0.00e+00 - 0 2232 2233 1860 0 # 44 TRP HZ2 71 7.464 114.505 2.479 0 U -5.526e+02 0.00e+00 - 0 2232 2233 1978 0 # 44 TRP HZ2 72 7.464 114.505 2.855 0 U -4.838e+02 0.00e+00 - 0 2232 2233 1979 0 # 44 TRP HZ2 73 6.880 128.991 1.786 0 U -7.567e+02 0.00e+00 - 0 2202 2207 1925 0 # 40 HIS HD2 74 6.880 128.991 2.383 0 U -7.095e+02 0.00e+00 - 0 2202 2207 1902 0 # 40 HIS HD2 75 6.880 128.991 3.135 0 U -5.439e+03 0.00e+00 - 0 2202 2207 2003 0 # 40 HIS HD2 76 6.880 128.991 3.001 0 U -2.224e+03 0.00e+00 - 0 2202 2207 2100 0 # 40 HIS HD2 77 6.880 128.991 3.332 0 U -2.002e+03 0.00e+00 - 0 2202 2207 1876 0 # 40 HIS HD2 78 6.880 128.991 3.832 0 U -1.546e+03 0.00e+00 - 0 2202 2207 1848 0 # 40 HIS HD2 79 6.880 128.991 4.136 0 U -1.450e+03 0.00e+00 - 0 2202 2207 1842 0 # 40 HIS HD2 80 6.880 128.991 5.036 0 U -8.029e+02 0.00e+00 - 0 2202 2207 2099 0 # 40 HIS HD2 81 7.692 141.175 1.028 0 U 4.801e+03 0.00e+00 - 0 0 0 0 0 # 40 HIS HE1 82 7.692 141.175 2.098 0 U 1.192e+03 0.00e+00 - 0 2247 2249 1858 0 # 40 HIS HE1 83 7.692 141.175 2.450 0 U 8.683e+02 0.00e+00 - 0 2247 2249 1910 0 # 40 HIS HE1 84 7.692 141.175 3.161 0 U 2.849e+03 0.00e+00 - 0 2247 2249 1888 0 # 40 HIS HE1 85 7.692 141.175 4.472 0 U 1.157e+03 0.00e+00 - 0 2247 2249 1825 0 # 40 HIS HE1 86 7.692 141.175 8.439 0 U 1.611e+03 0.00e+00 - 0 0 0 0 0 # 40 HIS HE1 87 7.692 141.175 9.048 0 U 8.241e+02 0.00e+00 - 0 2247 2249 143 0 # 40 HIS HE1 88 6.710 118.728 4.483 0 U -9.369e+02 0.00e+00 - 0 2203 2204 1791 0 # 49 HIS HD2 89 6.710 118.728 4.786 0 U -2.136e+03 0.00e+00 - 0 0 0 0 0 # 49 HIS HD2 90 7.140 134.524 4.783 0 U 4.102e+03 0.00e+00 - 0 0 0 0 0 # 49 HIS HE1 91 5.410 117.025 0.670 0 U -2.542e+03 0.00e+00 - 0 2205 2206 2110 0 # 65 HIS HD2 92 5.410 117.025 4.192 0 U -1.313e+03 0.00e+00 - 0 2205 2206 1784 0 # 65 HIS HD2 93 5.410 117.025 4.597 0 U -9.951e+02 0.00e+00 - 0 2205 2206 1810 0 # 65 HIS HD2 94 5.410 117.025 4.779 0 U -2.079e+03 0.00e+00 - 0 0 0 0 0 # 65 HIS HD2 95 7.847 138.106 1.735 0 U 6.006e+02 0.00e+00 - 0 2254 2255 2021 0 # 65 HIS HE1 96 7.847 138.106 1.933 0 U 6.163e+02 0.00e+00 - 0 2254 2255 2020 0 # 65 HIS HE1 97 7.847 138.106 4.066 0 U 9.705e+02 0.00e+00 - 0 2254 2255 1917 0 # 65 HIS HE1 98 7.847 138.106 4.322 0 U 2.012e+03 0.00e+00 - 0 2254 2255 1894 0 # 65 HIS HE1 99 7.847 138.106 4.785 0 U 3.274e+03 0.00e+00 - 0 0 0 0 0 # 65 HIS HE1 100 7.847 138.106 6.832 0 U 8.542e+02 0.00e+00 - 0 0 0 0 0 # 65 HIS HE1 101 7.847 138.106 9.562 0 U 1.196e+03 0.00e+00 - 0 2254 2255 111 0 # 65 HIS HE1 102 6.869 132.554 1.035 0 U -2.558e+03 0.00e+00 - 0 0 0 0 0 # 58 TYR HD 103 6.765 118.095 1.037 0 U -3.760e+03 0.00e+00 - 0 0 0 0 0 # 58 TYR HE 104 6.765 118.095 2.102 0 U -6.073e+02 0.00e+00 - 0 0 0 0 0 # 58 TYR HE 105 6.765 118.095 4.781 0 U -8.801e+02 0.00e+00 - 0 0 0 0 0 # 58 TYR HE 106 6.799 133.484 0.262 0 U 1.507e+03 0.00e+00 - 0 2212 2213 1963 0 # 63 TYR HD 107 6.799 133.484 0.742 0 U 4.227e+03 0.00e+00 - 0 0 0 0 0 # 63 TYR HD 108 6.799 133.484 1.024 0 U 4.517e+03 0.00e+00 - 0 0 0 0 0 # 63 TYR HD 109 6.799 133.484 0.923 0 U 2.845e+03 0.00e+00 - 0 2212 2213 1942 0 # 63 TYR HD 110 6.799 133.484 1.786 0 U 3.994e+03 0.00e+00 - 0 2212 2213 1850 0 # 63 TYR HD 111 6.799 133.484 2.581 0 U 3.875e+03 0.00e+00 - 0 2212 2213 2016 0 # 63 TYR HD 112 6.799 133.484 2.712 0 U 3.033e+03 0.00e+00 - 0 2212 2213 1868 0 # 63 TYR HD 113 6.799 133.484 8.877 0 U 1.177e+03 0.00e+00 - 0 0 0 0 0 # 63 TYR HD 114 6.615 116.910 0.290 0 U -8.560e+02 0.00e+00 - 0 0 0 0 0 # 63 TYR HE 115 6.615 116.910 0.729 0 U -3.567e+03 0.00e+00 - 0 2215 2214 1986 0 # 63 TYR HE 116 6.615 116.910 0.620 0 U -2.312e+03 0.00e+00 - 0 2215 2214 1943 0 # 63 TYR HE 117 6.615 116.910 0.915 0 U -3.181e+03 0.00e+00 - 0 2215 2214 1942 0 # 63 TYR HE 118 6.615 116.910 1.026 0 U -1.418e+03 0.00e+00 - 0 0 0 0 0 # 63 TYR HE 119 6.615 116.910 1.216 0 U -1.289e+03 0.00e+00 - 0 2215 2214 1932 0 # 63 TYR HE 120 6.615 116.910 1.775 0 U -3.157e+03 0.00e+00 - 0 0 0 0 0 # 63 TYR HE 121 6.615 116.910 2.452 0 U -1.888e+03 0.00e+00 - 0 2215 2214 1910 0 # 63 TYR HE 122 6.615 116.910 2.849 0 U -2.538e+03 0.00e+00 - 0 0 0 0 0 # 63 TYR HE 123 6.615 116.910 3.177 0 U -6.252e+02 0.00e+00 - 0 2215 2214 1888 0 # 63 TYR HE 124 6.615 116.910 4.785 0 U -6.774e+02 0.00e+00 - 0 0 0 0 0 # 63 TYR HE 125 6.615 116.910 8.878 0 U -7.266e+02 0.00e+00 - 0 2215 2214 25 0 # 63 TYR HE 126 6.615 116.910 9.220 0 U -3.902e+03 0.00e+00 - 0 2215 2214 2267 0 # 63 TYR HE 127 6.858 131.521 1.535 0 U -1.214e+03 0.00e+00 - 0 2240 2241 2011 0 # 53 PHE HD 128 6.858 131.521 2.259 0 U -1.031e+03 0.00e+00 - 0 2240 2241 2001 0 # 53 PHE HD 129 6.858 131.521 4.021 0 U -8.972e+02 0.00e+00 - 0 2240 2241 1885 0 # 53 PHE HD 130 6.858 131.521 5.878 0 U -7.707e+02 0.00e+00 - 0 2240 2241 1809 0 # 53 PHE HD 131 7.267 131.241 4.039 0 U -5.385e+02 0.00e+00 - 0 2242 2243 1885 0 # 53 PHE HE 132 7.468 132.282 2.537 0 U -1.140e+03 0.00e+00 - 0 2244 2245 2017 0 # 68 PHE HD 133 7.140 134.524 9.875 0 U 5.402e+02 0.00e+00 - 0 2251 2253 2218 0 134 6.858 131.521 9.188 0 U -5.030e+02 0.00e+00 - 0 2240 2241 101 0 ; save_