NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
412955 | 2bzm | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2bzm save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 181 _Stereo_assign_list.Swap_count 32 _Stereo_assign_list.Swap_percentage 17.7 _Stereo_assign_list.Deassign_count 47 _Stereo_assign_list.Deassign_percentage 26.0 _Stereo_assign_list.Model_count 26 _Stereo_assign_list.Total_e_low_states 63.944 _Stereo_assign_list.Total_e_high_states 206.946 _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 4 PHE QB 154 no 100.0 100.0 0.009 0.009 0.000 7 1 no 0.368 0 0 1 5 GLY QA 83 no 92.3 82.9 0.826 0.996 0.170 21 10 no 0.985 0 5 1 6 LYS QB 88 yes 100.0 97.6 1.062 1.088 0.026 20 11 no 0.396 0 0 1 6 LYS QG 116 yes 96.2 99.3 0.282 0.283 0.002 16 5 no 0.138 0 0 1 7 CYS QB 58 no 53.8 24.1 0.044 0.184 0.139 24 12 no 0.951 0 5 1 8 GLY QA 126 no 100.0 99.0 0.643 0.649 0.007 15 7 no 0.148 0 0 1 9 PRO QB 30 yes 96.2 92.9 0.627 0.675 0.048 32 26 no 0.543 0 1 1 9 PRO QD 92 no 96.2 74.3 0.006 0.007 0.002 20 15 no 0.246 0 0 1 9 PRO QG 134 no 100.0 0.0 0.000 0.000 0.000 13 9 no 0.061 0 0 1 10 PRO QB 85 no 53.8 45.7 0.136 0.298 0.162 21 13 no 0.915 0 4 1 10 PRO QD 39 no 92.3 99.5 0.019 0.020 0.000 28 21 no 0.615 0 1 1 10 PRO QG 14 no 96.2 91.0 0.778 0.855 0.077 38 20 no 0.873 0 1 1 11 PRO QB 123 yes 96.2 96.4 0.109 0.113 0.004 16 13 no 0.137 0 0 1 11 PRO QD 150 yes 100.0 99.0 0.213 0.215 0.002 10 7 no 0.234 0 0 1 11 PRO QG 133 no 30.8 75.3 0.005 0.006 0.002 13 8 no 0.154 0 0 1 12 PRO QB 74 no 30.8 99.6 0.018 0.019 0.000 23 17 no 0.046 0 0 1 12 PRO QD 75 no 7.7 100.0 0.000 0.000 0.000 23 18 no 0.000 0 0 1 13 ILE QG 102 no 3.8 20.0 0.002 0.012 0.009 18 5 no 0.326 0 0 1 14 ASP QB 164 no 100.0 0.0 0.000 0.003 0.003 3 3 no 0.195 0 0 1 15 ASN QB 106 no 96.2 96.9 1.531 1.580 0.049 18 11 no 0.633 0 2 1 15 ASN QD 103 no 69.2 10.4 0.008 0.082 0.073 18 8 no 0.767 0 2 1 16 GLY QA 63 no 30.8 73.5 0.008 0.010 0.003 23 6 no 0.195 0 0 1 17 ASP QB 148 yes 76.9 73.0 0.130 0.178 0.048 10 5 no 0.583 0 2 1 18 ILE QG 57 no 53.8 18.0 0.451 2.504 2.053 24 10 no 0.873 0 11 1 20 SER QB 151 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.094 0 0 1 21 PHE QB 153 no 0.0 0.0 0.000 0.019 0.019 8 2 no 0.437 0 0 1 22 PRO QB 87 no 100.0 98.3 0.034 0.034 0.001 20 10 no 0.379 0 0 1 22 PRO QD 110 no 84.6 28.2 0.006 0.020 0.015 17 8 no 0.277 0 0 1 23 LEU QB 89 no 80.8 74.2 0.746 1.006 0.260 20 12 yes 1.079 2 6 1 23 LEU QD 21 no 53.8 35.6 1.633 4.587 2.953 34 11 yes 2.226 30 42 1 25 VAL QG 100 no 57.7 65.5 2.574 3.929 1.355 18 4 yes 2.184 10 11 1 26 TYR QB 33 yes 100.0 97.1 0.425 0.438 0.013 30 16 no 0.543 0 1 1 26 TYR QD 171 no 3.8 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0 1 28 PRO QB 48 yes 84.6 62.7 0.363 0.578 0.215 27 22 no 0.894 0 3 1 28 PRO QD 51 no 88.5 62.2 0.180 0.290 0.110 26 14 yes 1.252 1 2 1 28 PRO QG 38 yes 100.0 99.8 0.593 0.594 0.001 28 16 yes 1.105 1 2 1 30 SER QB 95 no 76.9 32.3 0.237 0.733 0.496 19 8 no 0.946 0 1 1 31 SER QB 53 no 76.9 7.2 0.048 0.664 0.616 25 8 yes 1.476 6 18 1 32 VAL QG 4 no 76.9 65.4 2.919 4.465 1.546 51 14 yes 2.112 13 27 1 33 GLU QB 72 no 53.8 41.0 0.087 0.212 0.125 23 16 no 0.324 0 0 1 33 GLU QG 128 no 53.8 99.6 0.110 0.111 0.000 14 3 no 0.069 0 0 1 35 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 17 11 no 0.000 0 0 1 35 GLN QE 146 no 42.3 98.1 0.014 0.014 0.000 10 4 no 0.055 0 0 1 36 CYS QB 36 yes 80.8 63.4 0.122 0.192 0.070 29 21 no 0.822 0 3 1 37 GLN QB 78 no 34.6 8.4 0.007 0.086 0.079 22 13 no 0.583 0 1 1 37 GLN QE 124 no 100.0 77.3 0.001 0.001 0.000 16 14 no 0.092 0 0 1 37 GLN QG 62 yes 88.5 98.6 0.172 0.174 0.002 24 17 no 0.137 0 0 1 38 ASN QB 105 no 65.4 21.6 0.298 1.381 1.083 18 10 yes 1.183 2 21 1 38 ASN QD 149 yes 80.8 32.9 0.178 0.541 0.363 10 6 yes 1.643 4 4 1 39 LEU QB 86 no 53.8 34.9 0.024 0.070 0.045 21 14 no 0.633 0 2 1 39 LEU QD 5 no 69.2 74.5 1.723 2.313 0.590 51 26 yes 1.301 3 16 1 40 TYR QB 76 no 96.2 98.9 0.330 0.334 0.004 22 8 no 0.137 0 0 1 40 TYR QD 169 no 19.2 66.3 0.001 0.002 0.001 2 2 no 0.092 0 0 1 40 TYR QE 181 no 53.8 99.8 1.402 1.404 0.002 1 1 no 0.208 0 0 1 41 GLN QB 41 no 53.8 17.5 0.035 0.200 0.165 28 23 no 0.725 0 8 1 41 GLN QE 119 no 34.6 61.5 0.024 0.039 0.015 16 7 no 0.582 0 1 1 41 GLN QG 180 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 42 LEU QB 145 no 65.4 71.2 0.182 0.255 0.074 11 9 no 0.474 0 0 1 42 LEU QD 2 no 92.3 95.9 4.516 4.710 0.194 61 34 no 0.911 0 9 1 43 GLU QB 46 yes 100.0 99.9 0.297 0.297 0.000 27 15 no 0.090 0 0 1 44 GLY QA 143 no 96.2 28.6 0.058 0.204 0.146 11 4 no 0.000 0 0 1 45 ASN QB 120 no 69.2 61.1 0.748 1.223 0.475 16 8 yes 1.540 8 8 1 45 ASN QD 107 no 69.2 56.1 0.870 1.550 0.680 18 13 yes 1.242 6 12 1 46 LYS QB 27 yes 100.0 98.4 2.280 2.316 0.036 33 24 no 0.338 0 0 1 46 LYS QD 157 no 100.0 30.1 0.014 0.046 0.032 5 5 no 0.324 0 0 1 46 LYS QG 16 no 96.2 51.3 0.055 0.108 0.052 37 27 no 0.914 0 2 1 47 ARG QB 52 no 53.8 38.3 0.068 0.177 0.109 26 20 no 0.782 0 6 1 47 ARG QG 29 no 46.2 38.5 0.422 1.098 0.676 32 21 yes 1.128 1 23 1 48 ILE QG 97 no 65.4 51.7 0.324 0.627 0.302 19 11 no 0.486 0 0 1 50 CYS QB 101 no 88.5 98.9 0.410 0.414 0.005 18 5 no 0.295 0 0 1 51 ARG QD 158 no 61.5 55.7 0.111 0.200 0.089 4 0 no 0.708 0 12 1 51 ARG QG 147 no 69.2 88.0 0.065 0.074 0.009 10 5 no 0.902 0 3 1 52 ASN QB 104 yes 96.2 97.0 0.197 0.203 0.006 18 10 no 0.187 0 0 1 52 ASN QD 112 no 100.0 88.6 2.156 2.434 0.278 17 10 yes 1.745 1 8 1 53 GLY QA 109 no 61.5 24.2 0.060 0.248 0.188 17 7 no 0.985 0 5 1 54 GLN QB 121 no 42.3 47.0 0.241 0.513 0.272 16 9 yes 1.316 1 17 1 55 TRP QB 45 yes 92.3 98.3 0.540 0.550 0.009 27 14 no 0.234 0 0 1 56 SER QB 117 no 46.2 10.2 0.062 0.611 0.549 16 6 yes 1.027 3 11 1 57 GLU QB 142 no 100.0 0.0 0.000 0.036 0.036 11 4 no 0.508 0 2 1 58 PRO QD 66 no 61.5 58.0 0.248 0.427 0.179 23 12 yes 1.040 3 13 1 58 PRO QG 20 no 84.6 50.9 0.455 0.893 0.438 35 26 yes 1.085 3 9 1 59 PRO QB 49 no 46.2 33.9 0.021 0.063 0.041 27 26 no 0.312 0 0 1 59 PRO QD 81 yes 100.0 100.0 0.141 0.141 0.000 21 8 no 0.000 0 0 1 60 LYS QB 84 no 69.2 23.2 0.085 0.365 0.280 21 12 yes 1.074 1 20 1 60 LYS QD 179 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 61 CYS QB 79 no 80.8 66.3 0.672 1.014 0.342 22 14 yes 1.819 2 6 1 62 LEU QB 25 no 96.2 57.7 0.186 0.322 0.136 33 18 no 0.725 0 7 1 64 PRO QB 90 no 50.0 71.3 0.015 0.020 0.006 20 13 no 0.198 0 0 1 64 PRO QD 122 no 26.9 9.5 0.027 0.287 0.260 16 10 yes 1.401 3 7 1 64 PRO QG 93 no 92.3 82.9 0.065 0.079 0.013 20 16 no 0.612 0 4 1 65 CYS QB 26 no 57.7 9.5 0.132 1.392 1.259 33 20 yes 1.623 9 24 1 66 VAL QG 152 no 19.2 97.8 0.139 0.142 0.003 8 2 no 0.251 0 0 1 67 ILE QG 111 no 53.8 2.8 0.006 0.223 0.217 17 10 no 0.894 0 10 1 68 SER QB 64 no 3.8 100.0 0.002 0.002 0.000 23 9 no 0.000 0 0 1 69 ARG QG 141 no 84.6 79.2 0.132 0.166 0.035 11 4 no 0.599 0 3 1 70 GLU QB 144 no 76.9 80.0 0.089 0.112 0.022 11 5 no 0.317 0 0 1 70 GLU QG 168 no 76.9 75.0 0.056 0.074 0.018 2 2 no 0.311 0 0 1 71 ILE QG 108 no 61.5 47.7 0.314 0.658 0.345 17 5 yes 1.148 4 7 1 72 MET QG 42 no 73.1 13.9 0.322 2.328 2.005 27 12 yes 1.167 2 4 1 73 GLU QB 96 yes 100.0 93.8 6.076 6.479 0.403 19 9 no 0.351 0 0 1 73 GLU QG 159 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 1 74 ASN QB 65 no 100.0 92.8 1.031 1.110 0.080 23 12 no 0.304 0 0 1 74 ASN QD 118 no 69.2 97.9 0.378 0.386 0.008 16 7 no 0.451 0 0 1 75 TYR QB 34 yes 100.0 99.2 0.158 0.160 0.001 30 22 no 0.141 0 0 1 75 TYR QD 178 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 75 TYR QE 170 no 80.8 100.0 5.709 5.711 0.002 1 0 no 0.174 0 0 1 76 ASN QB 17 no 76.9 87.3 0.519 0.595 0.075 36 20 no 0.782 0 3 1 76 ASN QD 32 no 53.8 68.3 0.031 0.046 0.015 30 13 no 0.248 0 0 1 77 ILE QG 44 no 30.8 9.3 0.016 0.177 0.160 27 13 no 0.185 0 0 1 79 LEU QB 55 yes 92.3 77.4 0.128 0.165 0.037 25 14 no 0.720 0 2 1 79 LEU QD 6 no 69.2 33.5 3.680 10.994 7.313 51 34 yes 2.267 24 35 1 80 ARG QB 127 no 34.6 26.9 0.049 0.184 0.135 15 10 no 0.484 0 0 1 80 ARG QD 80 yes 84.6 14.8 0.138 0.937 0.799 22 15 no 0.678 0 1 1 80 ARG QG 68 no 96.2 15.7 0.006 0.036 0.030 23 14 no 0.562 0 2 1 81 TRP QB 162 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 84 LYS QB 99 yes 84.6 32.0 0.103 0.322 0.219 19 17 no 0.343 0 0 1 84 LYS QD 161 no 53.8 12.4 0.012 0.093 0.081 4 3 no 0.620 0 1 1 84 LYS QG 135 no 26.9 1.2 0.000 0.012 0.012 13 11 no 0.305 0 0 1 85 GLN QG 94 yes 76.9 8.7 0.196 2.244 2.048 19 5 yes 1.886 4 7 1 86 LYS QB 61 no 50.0 25.4 0.107 0.421 0.314 24 17 yes 1.298 1 3 1 86 LYS QD 177 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 86 LYS QG 132 no 46.2 60.5 0.019 0.031 0.012 13 7 no 0.512 0 1 1 87 LEU QB 43 no 26.9 80.6 0.063 0.078 0.015 27 13 no 0.272 0 0 1 87 LEU QD 24 no 65.4 39.6 1.111 2.803 1.692 33 18 yes 1.997 2 8 1 88 TYR QB 176 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 88 TYR QD 160 no 100.0 92.8 22.332 24.071 1.739 4 2 no 0.283 0 0 1 88 TYR QE 163 no 3.8 65.1 0.000 0.000 0.000 3 1 no 0.031 0 0 1 89 SER QB 31 no 65.4 4.2 0.013 0.309 0.296 31 16 no 0.436 0 0 1 90 ARG QB 73 no 57.7 52.8 0.249 0.470 0.222 23 17 no 0.871 0 9 1 92 GLY QA 50 no 100.0 95.9 0.680 0.709 0.029 26 5 no 0.292 0 0 1 93 GLU QB 175 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 93 GLU QG 138 no 73.1 95.8 0.006 0.006 0.000 12 8 no 0.079 0 0 1 94 SER QB 174 no 100.0 59.3 0.000 0.000 0.000 1 1 no 0.040 0 0 1 95 VAL QG 10 yes 100.0 99.9 7.072 7.078 0.006 44 13 no 0.232 0 0 1 96 GLU QB 60 no 88.5 69.8 1.044 1.495 0.451 24 15 yes 1.512 4 5 1 96 GLU QG 18 yes 80.8 82.6 3.834 4.641 0.807 36 24 yes 1.776 7 13 1 97 PHE QB 77 yes 76.9 15.7 0.279 1.774 1.496 22 11 no 0.318 0 0 1 97 PHE QD 155 no 19.2 99.2 2.651 2.671 0.021 7 6 no 0.253 0 0 1 97 PHE QE 139 yes 80.8 83.8 25.095 29.930 4.835 12 9 yes 3.643 15 15 1 98 VAL QG 9 no 80.8 83.2 5.521 6.640 1.119 45 20 yes 1.457 3 10 1 99 CYS QB 71 yes 84.6 75.1 1.247 1.661 0.414 23 15 yes 1.287 2 5 1 100 LYS QB 13 no 38.5 26.1 0.008 0.032 0.024 39 29 no 0.355 0 0 1 100 LYS QD 70 no 88.5 82.5 3.616 4.382 0.766 23 15 yes 1.471 4 12 1 100 LYS QE 165 no 30.8 20.6 0.063 0.307 0.244 2 0 yes 1.092 2 7 1 100 LYS QG 15 no 73.1 60.7 0.118 0.194 0.076 38 28 no 0.782 0 3 1 101 ARG QB 82 no 76.9 46.8 1.259 2.690 1.431 21 10 yes 1.598 17 29 1 101 ARG QG 91 no 65.4 65.4 0.269 0.411 0.142 20 14 no 0.915 0 4 1 102 GLY QA 140 yes 88.5 95.5 0.163 0.171 0.008 11 1 no 0.252 0 0 1 103 TYR QB 12 no 96.2 67.9 0.164 0.241 0.078 41 22 no 0.394 0 0 1 104 ARG QB 167 no 3.8 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 104 ARG QD 173 no 3.8 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 104 ARG QG 115 no 34.6 20.6 0.137 0.663 0.527 16 5 yes 1.792 6 9 1 105 LEU QB 37 no 73.1 87.8 0.673 0.767 0.094 28 14 no 0.944 0 24 1 105 LEU QD 7 no 50.0 1.2 0.040 3.263 3.222 48 17 yes 1.766 38 75 1 106 SER QB 56 no 80.8 69.6 0.291 0.417 0.127 24 10 no 0.574 0 4 1 107 SER QB 131 yes 100.0 68.0 0.130 0.190 0.061 13 6 no 0.574 0 2 1 108 ARG QB 136 no 69.2 60.2 0.311 0.517 0.205 12 2 yes 1.055 1 17 1 109 SER QB 35 no 65.4 59.8 0.638 1.066 0.428 29 16 yes 1.577 10 25 1 110 HIS QB 130 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.056 0 0 1 112 LEU QB 40 no 76.9 25.1 0.007 0.029 0.022 28 23 no 0.407 0 0 1 112 LEU QD 3 no 65.4 33.5 1.172 3.502 2.330 52 27 yes 2.192 28 55 1 113 ARG QB 69 no 84.6 76.5 0.020 0.026 0.006 23 15 no 0.407 0 0 1 116 CYS QB 19 no 57.7 8.1 0.065 0.798 0.733 36 26 yes 1.387 3 13 1 117 TRP QB 59 no 92.3 92.1 0.077 0.083 0.007 24 13 no 0.639 0 1 1 118 ASP QB 67 yes 92.3 77.4 1.459 1.885 0.426 23 14 yes 1.696 2 2 1 119 GLY QA 125 no 100.0 58.5 0.133 0.227 0.094 15 4 no 0.436 0 0 1 120 LYS QB 156 no 0.0 0.0 0.000 0.013 0.013 6 0 no 0.337 0 0 1 120 LYS QG 129 no 76.9 11.7 0.017 0.146 0.129 14 8 no 0.894 0 6 1 121 LEU QB 22 no 57.7 52.3 0.098 0.187 0.089 33 15 no 0.617 0 9 1 121 LEU QD 1 yes 76.9 58.7 1.824 3.106 1.282 74 26 yes 2.005 9 29 1 122 GLU QG 98 no 65.4 17.7 0.058 0.330 0.271 19 12 no 0.803 0 3 1 123 TYR QB 137 no 53.8 81.7 0.206 0.253 0.046 12 3 no 0.653 0 3 1 124 PRO QB 47 no 69.2 72.3 0.225 0.311 0.086 27 19 no 0.250 0 0 1 124 PRO QD 23 no 92.3 97.1 0.517 0.533 0.015 33 18 no 0.498 0 0 1 124 PRO QG 8 no 69.2 17.1 0.357 2.092 1.735 48 37 no 0.803 0 2 1 126 CYS QB 11 no 69.2 93.4 0.824 0.882 0.058 42 28 yes 1.202 3 9 1 128 LYS QB 54 no 61.5 12.7 0.018 0.138 0.120 25 14 no 0.855 0 2 1 128 LYS QD 166 no 80.8 1.0 0.000 0.026 0.026 2 2 no 0.439 0 0 1 128 LYS QG 28 no 50.0 7.3 0.032 0.431 0.399 32 19 yes 1.089 3 16 1 129 ARG QB 113 no 46.2 35.2 0.484 1.375 0.891 17 11 yes 1.046 1 15 1 129 ARG QG 172 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 stop_ save_
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