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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
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448146 |
2nmb ![]() ![]() |
4263 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nmb save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 175 _Stereo_assign_list.Swap_count 26 _Stereo_assign_list.Swap_percentage 14.9 _Stereo_assign_list.Deassign_count 46 _Stereo_assign_list.Deassign_percentage 26.3 _Stereo_assign_list.Model_count 14 _Stereo_assign_list.Total_e_low_states 98.010 _Stereo_assign_list.Total_e_high_states 308.631 _Stereo_assign_list.Crit_abs_e_diff 0.100 _Stereo_assign_list.Crit_rel_e_diff 0.000 _Stereo_assign_list.Crit_mdls_favor_pct 75.0 _Stereo_assign_list.Crit_sing_mdl_viol 1.000 _Stereo_assign_list.Crit_multi_mdl_viol 0.500 _Stereo_assign_list.Crit_multi_mdl_pct 50.0 _Stereo_assign_list.Details ; Description of the tags in this list: * 1 * NMR-STAR 3 administrative tag * 2 * NMR-STAR 3 administrative tag * 3 * NMR-STAR 3 administrative tag * 4 * Number of triplets (atom-group pair and pseudo) * 5 * Number of triplets that were swapped * 6 * Percentage of triplets that were swapped * 7 * Number of deassigned triplets * 8 * Percentage of deassigned triplets * 9 * Number of models in ensemble * 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2) * 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2) * 12 * Item 9-8 * 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2) * 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2) * 15 * Criterium for swapping assignment on the percentage of models favoring a swap * 16 * Criterium for deassignment on a single model violation (Ang.) * 17 * Criterium for deassignment on a multiple model violation (Ang.) * 18 * Criterium for deassignment on a percentage of models * 19 * this tag Description of the tags in the table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Name of pseudoatom representing the triplet * 5 * Ordinal number of assignment (1 is assigned first) * 6 * 'yes' if assignment state is swapped with respect to restraint file * 7 * Percentage of models in which the assignment with the lowest overall energy is favoured * 8 * Percentage of difference between lowest and highest overall energy with respect to the highest overall energy * 9 * Difference between lowest and highest overall energy * 10 * Energy of the highest overall energy state (Ang.**2) * 11 * Energy of the lowest overall energy state (Ang.**2) * 12 * Number of restraints involved with the triplet. The highest ranking triplet on this number, is assigned first * 13 * Number of restraints involved with the triplet that are ambiguous besides the ambiguity from this triplet * 14 * 'yes' if restraints included in this triplet are deassigned * 15 * Maximum unaveraged violation before deassignment (Ang.) * 16 * Number of violated restraints above threshold for a single model before deassignment (given by Single_mdl_crit_count) * 17 * Number of violated restraints above threshold for a multiple models before deassignment (given by Multi_mdl_crit_count) * 18 * NMR-STAR 3.0 administrative tag * 19 * NMR-STAR 3.0 administrative tag ; loop_ _Stereo_assign.Entity_assembly_ID _Stereo_assign.Comp_index_ID _Stereo_assign.Comp_ID _Stereo_assign.Pseudo_Atom_ID _Stereo_assign.Num _Stereo_assign.Swapped _Stereo_assign.Models_favoring_pct _Stereo_assign.Energy_difference_pct _Stereo_assign.Energy_difference _Stereo_assign.Energy_high_state _Stereo_assign.Energy_low_state _Stereo_assign.Constraint_count _Stereo_assign.Constraint_ambi_count _Stereo_assign.Deassigned _Stereo_assign.Violation_max _Stereo_assign.Single_mdl_crit_count _Stereo_assign.Multi_mdl_crit_count 1 14 LYS QB 175 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 14 LYS QD 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 14 LYS QG 67 yes 78.6 63.0 0.209 0.331 0.122 10 2 yes 1.025 1 2 1 15 PRO QB 110 no 50.0 93.0 0.115 0.123 0.009 4 1 no 0.193 0 0 1 16 HIS QB 103 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 17 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 17 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 17 GLN QG 99 no 21.4 41.6 0.005 0.012 0.007 6 3 no 0.319 0 0 1 18 TRP QB 56 no 71.4 17.0 0.134 0.789 0.655 12 0 yes 1.461 5 5 1 19 GLN QB 64 no 100.0 99.9 1.444 1.445 0.001 11 3 no 0.056 0 0 1 21 ASP QB 70 no 57.1 41.0 0.258 0.630 0.372 10 5 yes 1.024 1 7 1 23 GLU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 GLU QG 98 no 92.9 68.7 0.009 0.013 0.004 6 3 no 0.415 0 0 1 25 VAL QG 4 no 50.0 24.9 2.256 9.046 6.790 44 22 yes 2.625 47 78 1 26 ARG QB 41 no 78.6 61.3 1.455 2.373 0.918 15 3 yes 1.174 2 4 1 26 ARG QG 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 27 SER QB 95 no 50.0 25.2 0.008 0.030 0.022 6 0 no 0.343 0 0 1 30 CYS QB 26 yes 78.6 62.7 2.635 4.203 1.568 23 10 yes 1.026 1 11 1 31 SER QB 39 no 64.3 5.9 0.022 0.376 0.354 18 8 no 0.422 0 0 1 32 PHE QB 66 no 85.7 75.4 0.419 0.556 0.137 10 1 no 0.838 0 3 1 34 VAL QG 13 no 71.4 56.0 5.965 10.661 4.696 34 12 yes 2.029 51 80 1 35 LYS QB 27 yes 100.0 70.5 0.782 1.109 0.327 23 13 no 0.306 0 0 1 35 LYS QD 144 no 7.1 37.7 0.000 0.000 0.000 2 1 no 0.041 0 0 1 36 TYR QB 72 no 85.7 48.3 0.139 0.287 0.149 10 6 no 0.721 0 1 1 37 LEU QB 119 no 28.6 17.2 0.001 0.007 0.006 4 3 no 0.000 0 0 1 37 LEU QD 18 no 71.4 55.4 4.407 7.949 3.543 28 12 yes 2.215 42 84 1 38 GLY QA 75 no 100.0 100.0 0.000 0.000 0.000 9 3 no 0.072 0 0 1 39 CYS QB 77 no 42.9 75.6 0.433 0.572 0.139 9 5 no 0.587 0 2 1 40 VAL QG 3 no 71.4 58.4 4.640 7.952 3.312 46 32 yes 2.087 15 20 1 41 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 42 VAL QG 1 no 100.0 90.4 13.710 15.164 1.454 52 23 yes 1.839 8 8 1 43 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 44 GLU QB 69 no 100.0 99.9 1.241 1.242 0.001 10 4 no 0.071 0 0 1 44 GLU QG 174 no 42.9 2.5 0.000 0.001 0.001 1 1 no 0.061 0 0 1 45 SER QB 49 no 42.9 13.8 0.247 1.784 1.538 13 3 yes 1.668 8 16 1 46 ARG QB 85 no 78.6 80.6 0.095 0.118 0.023 7 1 no 0.608 0 1 1 46 ARG QG 153 no 35.7 4.5 0.014 0.310 0.296 2 2 no 0.000 0 0 1 47 GLY QA 96 no 100.0 100.0 0.883 0.883 0.000 6 1 no 0.031 0 0 1 48 MET QB 106 no 100.0 93.5 0.005 0.005 0.000 5 2 no 0.245 0 0 1 48 MET QG 63 no 100.0 100.0 1.295 1.295 0.000 11 3 no 0.015 0 0 1 49 GLN QB 43 no 28.6 37.7 0.033 0.088 0.055 15 6 no 0.612 0 3 1 50 VAL QG 9 no 100.0 99.9 18.498 18.513 0.014 40 27 no 0.185 0 0 1 51 CYS QB 31 no 64.3 55.9 0.027 0.048 0.021 21 8 no 0.381 0 0 1 52 GLU QB 124 no 71.4 25.7 0.003 0.012 0.009 3 1 no 0.180 0 0 1 52 GLU QG 93 no 64.3 10.9 0.018 0.167 0.149 6 0 yes 1.167 1 2 1 53 GLU QB 152 no 28.6 100.0 0.012 0.012 0.000 2 2 no 0.000 0 0 1 53 GLU QG 76 no 100.0 98.6 1.392 1.412 0.020 9 5 no 0.409 0 0 1 55 LEU QB 38 no 100.0 92.5 0.401 0.433 0.033 18 6 no 0.181 0 0 1 55 LEU QD 55 no 50.0 18.6 0.084 0.453 0.368 13 9 yes 1.482 1 1 1 56 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 56 LYS QD 37 yes 85.7 75.3 2.378 3.158 0.780 19 13 yes 1.316 2 4 1 56 LYS QE 109 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0 1 56 LYS QG 114 no 78.6 76.4 0.001 0.001 0.000 4 2 no 0.051 0 0 1 57 VAL QG 2 no 100.0 97.5 15.122 15.504 0.382 49 33 no 0.947 0 4 1 58 LEU QB 129 no 64.3 12.0 0.009 0.075 0.066 3 3 no 0.000 0 0 1 58 LEU QD 6 yes 92.9 80.2 6.026 7.517 1.491 43 16 yes 2.533 6 11 1 59 ARG QB 151 no 100.0 35.9 0.091 0.253 0.162 2 2 no 0.000 0 0 1 59 ARG QD 97 no 28.6 60.6 0.012 0.019 0.008 6 3 no 0.328 0 0 1 60 GLN QB 34 no 50.0 2.4 0.047 1.912 1.866 19 7 yes 1.659 3 22 1 60 GLN QE 127 no 50.0 100.0 0.609 0.609 0.000 3 2 no 0.000 0 0 1 60 GLN QG 35 no 50.0 69.2 0.284 0.410 0.126 19 9 yes 1.134 1 2 1 61 SER QB 30 no 78.6 38.7 0.525 1.357 0.831 21 7 yes 1.106 2 5 1 62 ARG QB 73 no 92.9 99.5 0.036 0.036 0.000 9 0 no 0.374 0 0 1 62 ARG QD 161 no 7.1 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 62 ARG QG 160 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.092 0 0 1 63 ARG QB 126 no 100.0 94.3 0.001 0.001 0.000 3 2 no 0.084 0 0 1 63 ARG QG 118 no 14.3 15.5 0.037 0.240 0.203 4 3 no 0.056 0 0 1 64 ARG QG 141 no 71.4 35.3 0.001 0.004 0.003 2 1 no 0.000 0 0 1 65 PRO QB 59 yes 92.9 19.0 0.326 1.718 1.393 12 7 no 0.904 0 5 1 65 PRO QG 120 no 92.9 75.7 5.038 6.654 1.615 4 4 no 0.079 0 0 1 66 VAL QG 11 yes 85.7 83.8 6.304 7.526 1.222 37 16 yes 1.990 4 11 1 67 ARG QB 46 yes 92.9 99.9 1.062 1.063 0.001 14 4 no 0.106 0 0 1 67 ARG QG 173 no 7.1 62.1 0.012 0.019 0.007 1 1 no 0.285 0 0 1 68 GLY QA 80 yes 100.0 100.0 0.509 0.509 0.000 8 0 no 0.028 0 0 1 69 LEU QB 172 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 69 LEU QD 17 no 71.4 63.1 5.545 8.790 3.245 29 17 yes 2.236 15 21 1 70 LEU QB 128 no 92.9 87.0 0.008 0.009 0.001 3 3 no 0.106 0 0 1 70 LEU QD 15 no 64.3 46.4 1.262 2.717 1.456 31 21 yes 1.273 8 21 1 71 HIS QB 123 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.046 0 0 1 72 VAL QG 8 no 92.9 75.8 8.506 11.229 2.723 42 20 yes 2.308 3 7 1 73 SER QB 150 no 14.3 92.1 0.000 0.000 0.000 2 2 no 0.000 0 0 1 74 GLY QA 28 yes 100.0 74.6 0.539 0.722 0.183 22 6 no 0.052 0 0 1 75 ASP QB 104 no 35.7 28.7 0.004 0.015 0.011 5 1 no 0.312 0 0 1 76 GLY QA 65 yes 100.0 100.0 2.658 2.658 0.000 11 4 no 0.011 0 0 1 77 LEU QB 82 no 64.3 34.8 0.007 0.020 0.013 8 4 no 0.259 0 0 1 77 LEU QD 14 no 57.1 28.6 3.714 13.009 9.295 33 19 yes 2.741 26 32 1 78 ARG QB 71 no 100.0 97.5 0.026 0.027 0.001 10 6 no 0.067 0 0 1 78 ARG QG 149 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 79 VAL QG 5 yes 100.0 99.5 11.404 11.462 0.058 44 24 no 0.546 0 1 1 80 VAL QG 12 no 64.3 71.1 10.796 15.184 4.388 36 18 yes 2.372 18 32 1 81 ASP QB 25 no 64.3 14.5 0.187 1.292 1.105 23 8 yes 1.017 2 17 1 82 ASP QB 148 no 7.1 44.4 0.007 0.015 0.008 2 2 no 0.000 0 0 1 83 GLU QB 140 no 92.9 94.9 1.653 1.742 0.089 2 1 yes 1.119 1 1 1 83 GLU QG 171 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 85 LYS QB 54 yes 92.9 28.7 0.223 0.777 0.554 13 8 no 0.000 0 0 1 85 LYS QD 22 yes 92.9 79.6 0.730 0.917 0.187 26 17 yes 1.424 1 2 1 85 LYS QE 147 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 85 LYS QG 40 no 100.0 97.3 0.487 0.500 0.013 18 13 no 0.109 0 0 1 86 GLY QA 92 no 64.3 56.7 0.022 0.039 0.017 6 0 no 0.236 0 0 1 87 LEU QB 45 no 85.7 86.3 0.151 0.175 0.024 15 11 no 0.158 0 0 1 87 LEU QD 21 no 100.0 84.9 9.134 10.759 1.625 27 18 yes 1.764 6 14 1 88 ILE QG 122 no 100.0 100.0 0.068 0.068 0.000 3 1 no 0.718 0 1 1 89 VAL QG 7 no 100.0 88.8 8.102 9.123 1.021 43 25 yes 1.483 6 12 1 90 ASP QB 89 no 57.1 39.7 0.202 0.507 0.306 7 4 no 0.099 0 0 1 93 ILE QG 33 no 100.0 59.1 3.508 5.933 2.425 19 4 no 0.076 0 0 1 94 GLU QB 48 no 28.6 26.3 0.196 0.746 0.550 13 1 yes 1.779 3 6 1 94 GLU QG 139 no 35.7 85.6 0.186 0.218 0.031 2 1 no 0.522 0 1 1 96 VAL QG 16 no 57.1 24.2 1.642 6.799 5.157 30 10 yes 2.003 13 29 1 99 CYS QB 100 no 50.0 53.6 0.034 0.063 0.029 6 4 no 0.448 0 0 1 103 ARG QB 170 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 103 ARG QD 74 no 71.4 83.1 0.090 0.108 0.018 9 2 no 0.320 0 0 1 103 ARG QG 105 no 64.3 72.8 0.026 0.035 0.010 5 2 no 0.523 0 1 1 104 ASN QB 108 no 71.4 60.7 0.173 0.285 0.112 5 3 no 0.448 0 0 1 105 HIS QB 84 no 85.7 76.9 0.774 1.006 0.232 7 1 yes 1.743 1 1 1 106 GLU QB 88 no 71.4 53.4 0.713 1.334 0.621 7 3 yes 1.225 6 24 1 107 ARG QD 117 no 57.1 28.1 0.022 0.078 0.056 4 3 no 0.538 0 2 1 107 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 108 GLY QA 125 no 78.6 83.9 0.002 0.002 0.000 3 2 no 0.000 0 0 1 109 PHE QB 79 no 50.0 7.0 0.012 0.174 0.162 8 0 no 0.717 0 4 1 110 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 TYR QB 90 yes 100.0 98.8 0.924 0.935 0.011 7 5 no 0.000 0 0 1 112 ILE QG 112 no 100.0 100.0 0.399 0.399 0.000 4 2 no 0.002 0 0 1 113 CYS QB 169 no 14.3 16.9 0.002 0.013 0.011 1 1 no 0.204 0 0 1 114 ARG QB 168 no 78.6 64.3 0.054 0.084 0.030 1 1 no 0.000 0 0 1 114 ARG QD 159 no 14.3 98.6 0.095 0.096 0.001 1 0 no 0.087 0 0 1 114 ARG QG 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 115 ASP QB 102 no 28.6 17.5 0.079 0.450 0.371 5 0 yes 1.314 4 4 1 116 GLY QA 101 no 28.6 100.0 0.039 0.039 0.000 5 0 no 0.007 0 0 1 120 ARG QD 157 no 7.1 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 120 ARG QG 111 yes 100.0 88.1 1.849 2.098 0.249 4 2 no 0.000 0 0 1 121 TRP QB 116 no 71.4 100.0 0.019 0.019 0.000 4 3 no 0.000 0 0 1 122 MET QB 87 no 71.4 96.2 0.062 0.064 0.002 7 2 no 0.117 0 0 1 122 MET QG 138 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 123 CYS QB 146 yes 100.0 100.0 0.261 0.261 0.000 2 2 no 0.000 0 0 1 124 HIS QB 51 yes 100.0 98.8 1.882 1.905 0.023 13 6 no 0.097 0 0 1 125 GLY QA 36 no 100.0 86.4 0.692 0.801 0.109 19 10 no 0.204 0 0 1 126 PHE QB 60 no 71.4 67.1 0.181 0.270 0.089 12 10 no 0.538 0 2 1 127 LEU QB 53 yes 92.9 43.0 0.582 1.353 0.771 13 8 no 0.587 0 1 1 127 LEU QD 29 no 57.1 9.0 0.340 3.764 3.424 22 9 yes 1.931 16 32 1 129 CYS QB 32 no 57.1 16.9 0.046 0.272 0.226 20 8 no 0.734 0 6 1 130 LYS QB 62 no 100.0 92.1 0.057 0.061 0.005 11 3 no 0.249 0 0 1 130 LYS QG 134 no 35.7 52.7 0.002 0.003 0.001 2 0 no 0.080 0 0 1 131 ASP QB 83 no 92.9 64.5 1.740 2.699 0.959 7 1 no 0.691 0 1 1 132 SER QB 57 no 71.4 14.9 0.215 1.443 1.228 12 1 yes 1.434 8 19 1 133 GLY QA 91 yes 100.0 100.0 0.141 0.141 0.000 6 0 no 0.000 0 0 1 135 ARG QD 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 136 LEU QB 167 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 136 LEU QD 20 no 71.4 43.8 1.911 4.367 2.456 27 11 yes 2.041 7 15 1 137 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 138 HIS QB 78 no 71.4 57.1 0.217 0.379 0.163 8 0 yes 1.235 3 7 1 140 VAL QG 10 yes 92.9 86.9 6.996 8.053 1.058 39 21 yes 1.325 3 5 1 141 GLY QA 81 no 100.0 99.7 0.124 0.124 0.000 8 2 no 0.040 0 0 1 142 CYS QB 24 no 50.0 3.9 0.049 1.249 1.200 24 10 yes 1.041 1 9 1 144 PHE QB 86 no 100.0 100.0 1.821 1.821 0.000 7 2 no 0.027 0 0 1 146 VAL QG 23 yes 78.6 50.5 4.015 7.953 3.938 25 12 yes 1.976 14 20 1 147 CYS QB 166 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 148 LEU QB 165 no 14.3 56.5 0.016 0.028 0.012 1 1 no 0.000 0 0 1 148 LEU QD 19 no 64.3 33.2 2.703 8.133 5.430 27 7 yes 2.187 38 59 1 149 GLU QB 68 yes 78.6 72.8 2.427 3.335 0.908 10 4 yes 1.357 3 5 1 150 ARG QB 121 no 50.0 1.1 0.008 0.729 0.721 3 1 no 0.376 0 0 1 151 LYS QB 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 151 LYS QD 164 no 71.4 36.3 0.238 0.654 0.417 1 1 no 0.000 0 0 1 152 GLN QB 132 no 35.7 65.9 0.003 0.004 0.001 2 0 no 0.101 0 0 1 152 GLN QE 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 153 ARG QG 58 no 50.0 10.5 0.048 0.456 0.408 12 3 yes 1.510 3 3 1 154 ARG QB 154 no 92.9 95.8 0.058 0.061 0.003 1 0 no 0.593 0 1 1 154 ARG QG 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 2 2 TYR QB 61 no 100.0 100.0 0.813 0.813 0.000 11 1 no 0.035 0 0 2 3 ILE QG 47 no 50.0 43.9 0.217 0.494 0.277 14 6 no 0.977 0 3 2 4 GLY QA 42 no 71.4 72.6 0.557 0.767 0.210 15 6 yes 1.520 2 11 2 5 PRO QB 50 yes 85.7 97.9 1.666 1.702 0.036 13 4 no 0.529 0 1 2 5 PRO QD 44 yes 100.0 97.3 0.959 0.985 0.026 15 11 no 0.020 0 0 2 5 PRO QG 52 no 100.0 95.2 0.816 0.857 0.041 13 8 no 0.523 0 1 2 7 LEU QB 137 yes 92.9 99.9 0.115 0.115 0.000 2 1 no 0.035 0 0 2 7 LEU QD 130 no 78.6 77.1 0.653 0.848 0.194 2 0 yes 1.312 1 2 stop_ save_
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