NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
551258 | 2lhs | 17160 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lhs save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 243 _Stereo_assign_list.Swap_count 44 _Stereo_assign_list.Swap_percentage 18.1 _Stereo_assign_list.Deassign_count 34 _Stereo_assign_list.Deassign_percentage 14.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 60.001 _Stereo_assign_list.Total_e_high_states 166.709 _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 2 GLY QA 161 no 100.0 100.0 0.005 0.005 0.000 9 1 no 0.219 0 0 1 3 TYR QB 141 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 4 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0 1 5 GLU QB 67 no 100.0 99.9 2.633 2.636 0.003 17 4 no 0.050 0 0 1 5 GLU QG 93 no 100.0 98.8 2.790 2.824 0.034 14 4 no 0.405 0 0 1 6 SER QB 140 no 100.0 94.4 0.034 0.036 0.002 10 0 no 0.049 0 0 1 7 PRO QB 51 no 100.0 58.8 0.062 0.106 0.044 19 13 no 0.314 0 0 1 7 PRO QD 71 no 100.0 60.9 0.076 0.125 0.049 17 9 no 0.314 0 0 1 7 PRO QG 23 yes 100.0 92.5 0.354 0.383 0.029 22 12 no 0.178 0 0 1 9 SER QB 160 no 85.0 84.5 0.001 0.001 0.000 9 0 no 0.097 0 0 1 10 ARG QB 68 yes 100.0 100.0 0.273 0.273 0.000 17 6 no 0.000 0 0 1 10 ARG QD 241 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 10 ARG QG 183 yes 100.0 100.0 0.292 0.292 0.000 8 4 no 0.000 0 0 1 12 TYR QB 159 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 13 GLN QB 55 no 100.0 100.0 0.009 0.009 0.000 18 10 no 0.000 0 0 1 13 GLN QE 169 yes 100.0 48.6 0.267 0.551 0.283 9 6 yes 0.547 0 19 1 13 GLN QG 18 no 100.0 100.0 0.011 0.011 0.000 24 16 no 0.000 0 0 1 14 CYS QB 11 no 100.0 91.5 0.639 0.699 0.059 26 10 no 0.332 0 0 1 15 LYS QB 40 no 100.0 22.8 0.638 2.799 2.161 20 8 yes 0.937 0 40 1 15 LYS QD 207 no 100.0 32.7 0.512 1.564 1.052 6 3 yes 0.974 0 20 1 15 LYS QE 243 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 15 LYS QG 167 no 45.0 13.8 0.012 0.086 0.074 9 5 no 0.302 0 0 1 16 LEU QB 15 no 100.0 100.0 0.002 0.002 0.000 24 8 no 0.149 0 0 1 16 LEU QD 6 yes 100.0 100.0 3.227 3.227 0.000 30 12 no 0.000 0 0 1 17 GLN QB 96 no 100.0 72.8 0.435 0.598 0.163 14 6 no 0.296 0 0 1 17 GLN QE 223 no 100.0 100.0 1.036 1.036 0.000 5 4 no 0.000 0 0 1 17 GLN QG 148 no 100.0 87.8 0.693 0.789 0.096 10 6 no 0.296 0 0 1 18 LEU QB 39 yes 100.0 88.9 0.151 0.170 0.019 20 8 no 0.109 0 0 1 18 LEU QD 38 no 100.0 100.0 0.256 0.256 0.000 20 8 no 0.000 0 0 1 19 ASN QB 30 yes 100.0 91.3 0.295 0.323 0.028 20 4 no 0.194 0 0 1 19 ASN QD 164 no 100.0 100.0 1.958 1.958 0.000 9 4 no 0.010 0 0 1 21 GLN QB 80 no 90.0 2.0 0.017 0.864 0.847 16 8 yes 0.625 0 40 1 21 GLN QE 198 no 95.0 100.0 0.191 0.191 0.000 7 6 no 0.000 0 0 1 21 GLN QG 168 yes 90.0 45.9 0.646 1.406 0.760 9 6 no 0.665 0 2 1 22 CYS QB 19 no 100.0 74.9 1.469 1.961 0.492 23 15 no 0.290 0 0 1 23 GLY QA 204 no 100.0 100.0 0.023 0.023 0.000 6 0 no 0.000 0 0 1 24 SER QB 215 no 95.0 97.6 0.009 0.010 0.000 5 0 no 0.068 0 0 1 25 VAL QG 1 no 100.0 92.8 0.187 0.202 0.015 34 8 no 0.254 0 0 1 26 GLN QB 2 no 100.0 40.0 1.786 4.466 2.680 34 24 yes 1.393 21 28 1 26 GLN QE 222 no 90.0 94.3 0.819 0.869 0.050 5 4 no 0.250 0 0 1 26 GLN QG 48 yes 100.0 72.0 0.512 0.711 0.199 19 10 no 0.439 0 0 1 27 TYR QB 158 no 100.0 11.9 0.000 0.000 0.000 9 0 no 0.014 0 0 1 28 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 28 GLU QG 150 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 29 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 16 11 no 0.000 0 0 1 29 PRO QD 122 no 100.0 100.0 0.112 0.112 0.000 12 10 no 0.000 0 0 1 29 PRO QG 186 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0 1 30 GLN QB 75 no 100.0 100.0 0.033 0.033 0.000 17 12 no 0.000 0 0 1 30 GLN QE 190 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 30 GLN QG 60 no 100.0 100.0 0.030 0.030 0.000 18 12 no 0.000 0 0 1 31 SER QB 226 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 VAL QG 104 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0 1 33 GLU QB 176 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.084 0 0 1 34 GLY QA 203 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 35 LEU QB 92 no 100.0 100.0 0.015 0.015 0.000 14 4 no 0.144 0 0 1 35 LEU QD 182 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 36 LYS QB 24 no 100.0 27.2 0.045 0.167 0.121 22 14 no 0.412 0 0 1 36 LYS QD 218 no 100.0 100.0 0.007 0.007 0.000 5 3 no 0.209 0 0 1 36 LYS QE 189 no 100.0 0.0 0.000 0.025 0.025 8 6 no 0.711 0 1 1 36 LYS QG 50 no 100.0 21.4 0.036 0.167 0.131 19 11 no 0.412 0 0 1 37 GLY QA 157 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 38 PHE QB 202 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 39 PRO QB 89 no 100.0 99.7 0.083 0.083 0.000 15 9 no 0.034 0 0 1 39 PRO QD 88 no 100.0 33.0 0.455 1.375 0.921 15 9 yes 0.975 0 20 1 39 PRO QG 135 no 100.0 99.6 0.069 0.069 0.000 11 8 no 0.020 0 0 1 40 GLN QB 44 no 100.0 26.7 0.272 1.016 0.744 20 12 no 0.325 0 0 1 40 GLN QE 149 no 100.0 0.0 0.000 0.286 0.286 10 8 yes 0.572 0 18 1 40 GLN QG 43 yes 100.0 23.6 0.190 0.807 0.617 20 12 yes 0.533 0 20 1 42 GLY QA 212 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 43 PRO QB 8 yes 100.0 33.7 4.293 12.749 8.456 29 19 yes 2.342 20 60 1 43 PRO QD 121 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0 1 43 PRO QG 59 no 100.0 28.9 0.011 0.037 0.026 18 12 no 0.000 0 0 1 45 ASP QB 63 no 55.0 5.4 0.014 0.263 0.249 17 0 no 0.655 0 7 1 46 GLY QA 74 yes 100.0 86.7 1.962 2.264 0.302 17 11 yes 0.859 0 10 1 47 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.062 0 0 1 48 ILE QG 114 no 100.0 100.0 0.015 0.015 0.000 12 1 no 0.125 0 0 1 50 SER QB 76 no 95.0 33.2 0.056 0.168 0.112 16 3 no 0.371 0 0 1 52 ASP QB 69 yes 100.0 36.7 4.021 10.968 6.947 17 8 yes 0.698 0 20 1 53 LYS QB 211 no 100.0 79.4 1.591 2.004 0.413 6 4 no 0.478 0 0 1 53 LYS QD 217 yes 100.0 90.0 2.236 2.484 0.247 5 2 no 0.478 0 0 1 53 LYS QE 240 no 100.0 98.3 1.191 1.212 0.021 2 2 no 0.000 0 0 1 53 LYS QG 181 no 100.0 50.3 0.825 1.639 0.814 8 4 yes 0.608 0 20 1 54 SER QB 201 yes 100.0 32.0 0.115 0.359 0.244 6 0 no 0.526 0 4 1 56 PHE QB 64 no 95.0 22.4 0.402 1.798 1.396 17 3 yes 1.026 1 41 1 57 PHE QB 139 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 58 GLU QB 79 yes 100.0 87.6 0.207 0.236 0.029 16 8 no 0.136 0 0 1 58 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.024 0 0 1 59 LEU QB 66 no 100.0 92.4 0.410 0.443 0.034 17 4 no 0.192 0 0 1 59 LEU QD 108 no 95.0 91.1 0.046 0.050 0.004 13 5 no 0.239 0 0 1 60 ASP QB 175 no 100.0 100.0 0.194 0.194 0.000 8 0 no 0.000 0 0 1 61 GLN QB 54 no 100.0 96.4 0.828 0.859 0.031 18 10 no 0.151 0 0 1 61 GLN QE 185 no 100.0 100.0 0.410 0.410 0.000 8 5 no 0.000 0 0 1 61 GLN QG 49 no 100.0 85.4 0.228 0.267 0.039 19 11 no 0.235 0 0 1 62 GLN QB 52 no 75.0 6.8 0.002 0.034 0.032 18 8 no 0.202 0 0 1 62 GLN QE 221 no 100.0 100.0 0.008 0.008 0.000 5 4 no 0.000 0 0 1 62 GLN QG 77 no 100.0 95.7 0.028 0.029 0.001 16 8 no 0.183 0 0 1 64 PRO QB 22 no 100.0 11.6 0.098 0.842 0.744 22 12 no 0.221 0 0 1 64 PRO QD 5 no 95.0 3.7 0.040 1.096 1.056 30 12 yes 0.659 0 40 1 64 PRO QG 99 no 90.0 2.0 0.015 0.758 0.742 14 8 yes 0.651 0 11 1 66 ARG QB 16 no 100.0 100.0 0.005 0.005 0.000 24 12 no 0.000 0 0 1 66 ARG QD 98 no 20.0 0.5 0.002 0.429 0.427 14 8 yes 0.778 0 20 1 66 ARG QG 10 no 75.0 100.0 0.000 0.000 0.000 27 12 no 0.000 0 0 1 67 TRP QB 138 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 68 ASN QB 116 no 55.0 0.0 0.000 0.128 0.128 12 4 no 0.256 0 0 1 68 ASN QD 163 no 100.0 0.0 0.000 0.163 0.163 9 4 no 0.329 0 0 1 69 LYS QB 53 no 70.0 5.6 0.021 0.383 0.362 18 10 no 0.325 0 0 1 69 LYS QD 206 yes 100.0 57.2 0.511 0.892 0.381 6 3 no 0.285 0 0 1 69 LYS QE 188 no 100.0 100.0 0.014 0.014 0.000 8 6 no 0.139 0 0 1 69 LYS QG 132 yes 100.0 16.9 0.110 0.649 0.539 11 7 yes 0.646 0 40 1 70 LEU QB 37 no 100.0 76.0 1.042 1.370 0.328 20 8 no 0.425 0 0 1 70 LEU QD 14 no 95.0 92.0 0.070 0.076 0.006 25 8 no 0.342 0 0 1 71 ASN QB 118 no 95.0 100.0 0.003 0.003 0.000 12 5 no 0.000 0 0 1 71 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0 1 72 LEU QB 36 no 100.0 19.3 0.101 0.522 0.421 20 8 yes 0.639 0 20 1 72 LEU QD 35 yes 100.0 100.0 0.271 0.271 0.000 20 8 no 0.000 0 0 1 73 LYS QB 86 no 65.0 29.3 0.256 0.874 0.617 15 7 yes 0.851 0 26 1 73 LYS QD 235 no 100.0 100.0 0.177 0.177 0.000 3 2 no 0.000 0 0 1 73 LYS QE 239 no 60.0 7.4 0.029 0.388 0.359 2 2 no 0.000 0 0 1 73 LYS QG 166 no 100.0 74.4 1.992 2.675 0.684 9 5 yes 0.658 0 20 1 75 GLY QA 232 yes 100.0 100.0 0.260 0.260 0.000 3 0 no 0.000 0 0 1 76 PRO QB 28 yes 100.0 30.7 0.699 2.279 1.580 21 15 yes 0.712 0 60 1 76 PRO QD 61 no 100.0 36.2 0.524 1.449 0.925 18 13 no 0.397 0 0 1 76 PRO QG 45 yes 100.0 26.0 0.326 1.254 0.928 20 14 yes 0.803 0 20 1 77 ASN QB 90 no 100.0 68.2 0.058 0.085 0.027 14 3 no 0.309 0 0 1 77 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0 1 78 SER QB 177 yes 100.0 42.2 0.279 0.661 0.382 8 2 yes 0.648 0 20 1 79 PHE QB 156 no 100.0 100.0 0.075 0.075 0.000 9 0 no 0.286 0 0 1 81 TRP QB 107 no 100.0 98.0 0.070 0.072 0.001 13 2 no 0.759 0 1 1 82 LYS QB 95 yes 100.0 92.3 0.229 0.248 0.019 14 6 no 0.145 0 0 1 82 LYS QD 205 no 100.0 100.0 0.031 0.031 0.000 6 3 no 0.379 0 0 1 82 LYS QE 229 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 82 LYS QG 131 no 100.0 94.0 0.462 0.491 0.029 11 7 no 0.332 0 0 1 83 LEU QB 34 no 30.0 100.0 0.002 0.002 0.000 20 8 no 0.000 0 0 1 83 LEU QD 21 no 100.0 100.0 0.002 0.002 0.000 22 9 no 0.219 0 0 1 86 ARG QB 97 no 90.0 100.0 0.002 0.002 0.000 14 8 no 0.000 0 0 1 86 ARG QD 146 no 85.0 95.2 0.789 0.829 0.040 10 5 no 0.630 0 2 1 86 ARG QG 197 no 70.0 100.0 0.023 0.023 0.000 7 5 no 0.000 0 0 1 87 HIS QB 113 yes 100.0 98.7 0.110 0.111 0.001 12 0 no 0.133 0 0 1 88 SER QB 225 no 100.0 100.0 0.171 0.171 0.000 4 0 no 0.000 0 0 1 91 SER QB 103 yes 100.0 99.4 0.372 0.375 0.002 13 0 no 0.139 0 0 1 92 TRP QB 155 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 93 ARG QB 117 yes 100.0 77.5 0.155 0.200 0.045 12 5 no 0.365 0 0 1 93 ARG QD 238 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 93 ARG QG 165 no 100.0 85.0 0.178 0.210 0.031 9 5 no 0.188 0 0 1 94 TYR QB 112 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 95 PHE QB 154 no 5.0 100.0 0.001 0.001 0.000 9 0 no 0.000 0 0 1 96 ILE QG 174 yes 100.0 100.0 0.207 0.207 0.000 8 0 no 0.000 0 0 1 98 LYS QB 145 no 100.0 90.0 0.358 0.398 0.040 10 5 no 0.190 0 0 1 98 LYS QD 228 yes 100.0 96.7 0.379 0.392 0.013 4 2 no 0.124 0 0 1 98 LYS QE 237 no 100.0 96.9 0.491 0.507 0.015 2 2 no 0.216 0 0 1 98 LYS QG 184 no 95.0 9.9 0.045 0.458 0.413 8 5 no 0.216 0 0 1 99 PRO QB 58 no 100.0 28.6 0.060 0.210 0.150 18 12 no 0.337 0 0 1 99 PRO QD 130 no 100.0 100.0 0.000 0.000 0.000 11 7 no 0.009 0 0 1 99 PRO QG 73 no 100.0 2.1 0.011 0.529 0.518 17 11 yes 0.646 0 20 1 100 ASN QB 143 yes 100.0 24.7 0.102 0.412 0.310 10 2 yes 0.561 0 20 1 100 ASN QD 234 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 101 TRP QB 85 no 65.0 30.3 0.016 0.052 0.037 15 2 no 0.259 0 0 1 102 ASP QB 153 no 95.0 8.3 0.035 0.420 0.385 9 0 no 0.454 0 0 1 104 SER QB 102 no 100.0 72.9 0.799 1.096 0.297 13 0 no 0.416 0 0 1 105 GLN QB 127 no 100.0 38.3 0.051 0.133 0.082 11 5 no 0.337 0 0 1 105 GLN QE 178 yes 100.0 69.5 0.218 0.313 0.096 8 3 no 0.333 0 0 1 105 GLN QG 210 yes 100.0 100.0 0.847 0.847 0.000 6 4 no 0.000 0 0 1 106 PRO QB 25 no 100.0 19.2 0.105 0.548 0.443 22 16 yes 0.607 0 20 1 106 PRO QD 147 no 100.0 55.4 0.042 0.075 0.034 10 6 no 0.162 0 0 1 106 PRO QG 120 no 100.0 32.6 0.473 1.449 0.976 12 9 no 0.480 0 0 1 107 LEU QB 33 no 100.0 88.8 0.374 0.421 0.047 20 8 no 0.249 0 0 1 107 LEU QD 12 no 100.0 100.0 0.039 0.039 0.000 26 16 no 0.212 0 0 1 109 ARG QB 81 no 50.0 3.3 0.006 0.178 0.172 16 9 no 0.445 0 0 1 109 ARG QD 230 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 109 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 17 11 no 0.000 0 0 1 111 SER QB 124 no 30.0 64.0 0.085 0.134 0.048 11 2 no 0.907 0 4 1 112 PHE QB 137 no 45.0 31.2 0.004 0.012 0.008 10 0 no 0.099 0 0 1 113 ASP QB 195 no 100.0 100.0 0.046 0.046 0.000 7 0 no 0.219 0 0 1 114 LEU QB 32 no 100.0 100.0 0.078 0.078 0.000 20 8 no 0.000 0 0 1 114 LEU QD 31 no 95.0 83.3 0.029 0.034 0.006 20 8 no 0.315 0 0 1 116 PRO QB 119 no 100.0 66.0 0.726 1.101 0.374 12 6 no 0.249 0 0 1 116 PRO QD 180 no 100.0 41.0 0.267 0.652 0.384 8 4 no 0.500 0 2 1 116 PRO QG 187 yes 100.0 52.0 0.199 0.383 0.184 8 6 no 0.363 0 0 1 117 PHE QB 200 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 118 CYS QB 136 yes 100.0 96.2 0.192 0.200 0.008 10 0 no 0.122 0 0 1 119 GLN QB 42 no 100.0 96.8 0.401 0.415 0.013 20 12 no 0.191 0 0 1 119 GLN QE 134 no 100.0 49.7 0.213 0.428 0.215 11 8 yes 1.019 1 1 1 119 GLN QG 41 no 100.0 99.9 0.234 0.234 0.000 20 12 no 0.018 0 0 1 120 PHE QB 101 no 100.0 94.8 0.246 0.260 0.013 13 0 no 0.260 0 0 1 121 ASN QB 91 yes 100.0 92.9 1.135 1.222 0.087 14 4 no 0.276 0 0 1 121 ASN QD 209 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 122 ASP QB 46 no 100.0 97.2 1.258 1.295 0.036 19 0 no 0.264 0 0 1 123 GLY QA 194 no 100.0 99.9 0.933 0.934 0.001 7 0 no 0.150 0 0 1 124 GLY QA 224 no 100.0 100.0 0.010 0.010 0.000 4 0 no 0.000 0 0 1 126 ILE QG 173 no 100.0 100.0 0.275 0.275 0.000 8 0 no 0.004 0 0 1 127 PRO QB 144 no 100.0 36.4 0.077 0.213 0.135 10 4 no 0.075 0 0 1 127 PRO QD 242 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.001 0 0 1 127 PRO QG 220 yes 100.0 96.5 0.131 0.135 0.005 5 4 no 0.075 0 0 1 130 GLN QB 179 no 100.0 86.1 2.767 3.215 0.448 8 4 no 0.085 0 0 1 130 GLN QE 216 no 100.0 100.0 1.143 1.143 0.000 5 2 no 0.000 0 0 1 130 GLN QG 94 yes 100.0 43.8 0.345 0.787 0.442 14 6 yes 0.628 0 20 1 131 VAL QG 47 no 100.0 99.0 0.061 0.062 0.001 19 2 no 0.110 0 0 1 133 HIS QB 123 yes 100.0 99.7 0.914 0.917 0.002 11 0 no 0.089 0 0 1 134 GLN QB 70 no 100.0 34.1 0.592 1.737 1.145 17 9 yes 0.628 0 40 1 134 GLN QE 213 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 134 GLN QG 129 no 100.0 26.1 0.287 1.101 0.814 11 7 no 0.221 0 0 1 135 CYS QB 111 no 100.0 57.0 0.308 0.541 0.233 12 0 no 0.515 0 3 1 136 ASN QB 106 yes 100.0 98.4 0.859 0.874 0.014 13 2 no 0.149 0 0 1 136 ASN QD 227 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 137 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0 1 138 PRO QB 87 yes 100.0 25.7 0.169 0.660 0.491 15 9 yes 0.575 0 20 1 138 PRO QD 9 no 100.0 62.0 0.238 0.384 0.146 27 9 no 0.408 0 0 1 138 PRO QG 133 no 100.0 11.3 0.073 0.644 0.571 11 8 no 0.502 0 1 1 140 ASP QB 172 no 100.0 100.0 0.097 0.097 0.000 8 0 no 0.004 0 0 1 141 ARG QB 17 no 100.0 11.0 0.054 0.496 0.442 24 16 no 0.159 0 0 1 141 ARG QD 27 no 100.0 58.0 0.134 0.231 0.097 21 13 no 0.276 0 0 1 141 ARG QG 26 yes 100.0 79.2 0.911 1.150 0.239 21 13 no 0.489 0 0 1 142 SER QB 162 no 85.0 52.9 1.328 2.510 1.182 9 4 no 0.451 0 0 1 143 GLY QA 199 yes 100.0 98.9 1.791 1.810 0.019 6 0 no 0.154 0 0 1 144 SER QB 152 no 100.0 98.4 0.019 0.019 0.000 9 0 no 0.020 0 0 1 145 HIS QB 126 no 100.0 20.9 0.048 0.229 0.181 11 4 no 0.470 0 0 1 146 VAL QG 7 no 95.0 89.9 0.155 0.172 0.017 29 8 no 0.584 0 1 1 147 ILE QG 110 no 100.0 97.7 1.270 1.300 0.030 12 0 no 0.176 0 0 1 148 LEU QB 20 no 100.0 43.5 0.304 0.699 0.395 22 8 yes 0.620 0 20 1 148 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 33 8 no 0.000 0 0 1 150 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0 1 151 TRP QB 193 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 152 ASP QB 192 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 153 ILE QG 151 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 155 ASP QB 171 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.005 0 0 1 158 ASN QB 142 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 158 ASN QD 233 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 160 PHE QB 231 no 100.0 100.0 0.033 0.033 0.000 3 0 no 0.186 0 0 1 161 TYR QB 214 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 162 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 162 GLN QE 196 no 100.0 50.0 0.103 0.206 0.103 7 4 no 0.446 0 0 1 164 ILE QG 191 no 100.0 99.0 0.667 0.674 0.007 7 0 no 0.092 0 0 1 165 ASP QB 109 no 100.0 59.5 1.640 2.755 1.115 12 0 yes 1.294 11 20 1 166 VAL QG 65 no 100.0 99.2 21.249 21.430 0.181 17 4 no 0.470 0 0 1 167 ASN QB 105 yes 100.0 19.7 0.492 2.497 2.005 13 2 yes 1.281 20 40 1 167 ASN QD 236 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 168 LEU QB 4 yes 100.0 65.4 2.930 4.480 1.550 30 12 yes 1.367 4 42 1 168 LEU QD 13 no 100.0 93.1 0.308 0.330 0.023 25 8 no 0.283 0 0 1 169 SER QB 170 no 100.0 43.5 0.156 0.358 0.202 8 0 no 0.500 0 1 1 170 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0 1 170 LYS QD 208 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 170 LYS QE 219 no 100.0 100.0 1.407 1.407 0.000 5 4 no 0.018 0 0 1 170 LYS QG 56 no 100.0 98.0 0.325 0.332 0.007 18 12 no 0.095 0 0 stop_ save_
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