NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
609443 | 5l6r | 34003 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5l6r save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 176 _Stereo_assign_list.Swap_count 11 _Stereo_assign_list.Swap_percentage 6.3 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 16.918 _Stereo_assign_list.Total_e_high_states 1584.476 _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 7 HIS QB 133 no 100.0 100.0 0.356 0.356 0.000 5 0 no 0.000 0 0 1 9 GLN QB 156 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 9 GLN QE 171 no 100.0 0.0 0.000 0.049 0.049 2 0 no 0.302 0 0 1 9 GLN QG 155 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 10 TRP QB 101 no 100.0 100.0 0.514 0.514 0.000 8 0 no 0.003 0 0 1 11 ASN QB 157 no 75.0 88.6 0.274 0.310 0.035 3 0 no 0.308 0 0 1 12 LYS QG 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 PRO QB 169 no 15.0 100.0 0.010 0.010 0.000 2 0 no 0.000 0 0 1 13 PRO QD 147 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.303 0 0 1 15 LYS QG 174 no 100.0 0.0 0.000 0.004 0.004 2 2 no 0.281 0 0 1 16 PRO QD 161 no 15.0 70.5 0.009 0.013 0.004 3 2 no 0.281 0 0 1 17 LYS QG 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 ASN QB 146 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 MET QB 167 no 50.0 47.9 0.011 0.022 0.012 2 0 no 0.306 0 0 1 20 MET QG 100 no 60.0 90.4 0.044 0.049 0.005 8 0 no 0.305 0 0 1 21 LYS QB 166 no 95.0 100.0 0.029 0.029 0.000 2 0 no 0.000 0 0 1 21 LYS QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 HIS QB 99 no 100.0 97.5 0.807 0.828 0.020 8 0 no 0.305 0 0 1 25 GLY QA 145 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.306 0 0 1 32 VAL QG 86 no 100.0 98.6 6.064 6.148 0.085 10 1 no 0.318 0 0 1 33 VAL QG 34 no 100.0 96.6 15.774 16.321 0.547 17 8 no 0.333 0 0 1 34 GLY QA 120 no 100.0 95.4 1.393 1.460 0.067 7 3 no 0.304 0 0 1 35 GLY QA 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LEU QB 20 no 100.0 99.8 2.777 2.783 0.005 20 9 no 0.159 0 0 1 36 LEU QD 24 no 100.0 97.5 6.652 6.820 0.168 19 5 no 0.303 0 0 1 37 GLY QA 122 no 100.0 93.8 2.452 2.615 0.163 7 6 no 0.319 0 0 1 39 TYR QB 37 no 100.0 98.6 8.041 8.151 0.111 17 9 no 0.307 0 0 1 39 TYR QD 61 no 100.0 99.9 56.217 56.287 0.070 14 7 no 0.306 0 0 1 39 TYR QE 110 no 100.0 100.0 40.883 40.901 0.018 8 3 no 0.301 0 0 1 40 MET QB 66 no 100.0 100.0 1.876 1.877 0.001 13 5 no 0.105 0 0 1 40 MET QG 105 no 100.0 94.4 0.946 1.003 0.057 8 2 no 0.305 0 0 1 41 LEU QB 72 no 100.0 99.6 2.271 2.281 0.010 13 7 no 0.211 0 0 1 41 LEU QD 2 no 100.0 99.2 23.841 24.024 0.183 33 18 no 0.315 0 0 1 42 GLY QA 52 no 100.0 93.0 0.725 0.779 0.054 15 11 no 0.302 0 0 1 43 SER QB 23 no 100.0 92.3 1.193 1.292 0.099 20 13 no 0.338 0 0 1 45 MET QB 81 no 100.0 93.0 1.045 1.124 0.079 11 4 no 0.338 0 0 1 45 MET QG 68 no 95.0 85.8 1.857 2.164 0.307 13 6 no 0.326 0 0 1 49 ILE QG 80 yes 100.0 97.6 0.118 0.121 0.003 11 3 no 0.168 0 0 1 50 ILE QG 15 no 100.0 96.1 8.531 8.875 0.344 22 12 no 0.308 0 0 1 51 HIS QB 98 no 100.0 100.0 0.086 0.086 0.000 8 0 no 0.000 0 0 1 52 PHE QB 29 no 100.0 86.1 0.559 0.649 0.090 18 9 no 0.308 0 0 1 52 PHE QD 95 no 100.0 99.6 24.062 24.165 0.103 9 2 no 0.312 0 0 1 52 PHE QE 109 no 100.0 100.0 31.744 31.759 0.014 8 3 no 0.301 0 0 1 53 GLY QA 92 no 100.0 93.0 2.711 2.914 0.203 10 5 no 0.314 0 0 1 54 SER QB 76 no 100.0 90.9 1.753 1.930 0.176 12 6 no 0.307 0 0 1 55 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 TYR QB 117 no 100.0 99.8 4.438 4.448 0.011 8 6 no 0.302 0 0 1 56 TYR QD 97 no 100.0 99.6 17.300 17.375 0.075 9 4 no 0.302 0 0 1 56 TYR QE 176 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 57 GLU QB 50 no 100.0 92.3 2.951 3.196 0.245 15 8 no 0.314 0 0 1 57 GLU QG 14 no 100.0 75.7 1.511 1.996 0.485 22 12 no 0.307 0 0 1 58 ASP QB 87 no 100.0 93.8 1.652 1.762 0.109 10 2 no 0.311 0 0 1 59 ARG QB 83 no 100.0 99.4 2.027 2.040 0.012 11 5 no 0.255 0 0 1 59 ARG QD 116 no 100.0 94.1 0.536 0.570 0.034 8 5 no 0.303 0 0 1 59 ARG QG 142 no 95.0 99.5 0.871 0.876 0.005 5 3 no 0.306 0 0 1 60 TYR QB 31 no 50.0 78.6 0.199 0.253 0.054 17 7 no 0.302 0 0 1 60 TYR QD 59 no 100.0 99.6 39.237 39.401 0.164 14 6 no 0.305 0 0 1 61 TYR QB 7 no 100.0 94.1 9.049 9.615 0.566 25 15 no 0.319 0 0 1 61 TYR QD 9 no 100.0 99.9 72.480 72.541 0.061 24 11 no 0.314 0 0 1 61 TYR QE 12 no 100.0 99.9 97.008 97.090 0.082 23 12 no 0.312 0 0 1 62 ARG QB 132 no 100.0 99.9 0.654 0.654 0.001 6 4 no 0.099 0 0 1 62 ARG QD 51 no 100.0 92.1 2.396 2.602 0.207 15 9 no 0.314 0 0 1 62 ARG QG 36 no 100.0 98.2 2.829 2.881 0.051 17 9 no 0.312 0 0 1 63 GLU QB 119 no 100.0 100.0 0.707 0.707 0.000 7 3 no 0.000 0 0 1 63 GLU QG 48 no 100.0 96.6 3.226 3.340 0.114 15 7 no 0.306 0 0 1 64 ASN QB 38 no 100.0 97.6 4.685 4.802 0.117 17 10 no 0.305 0 0 1 64 ASN QD 43 yes 100.0 94.8 4.807 5.069 0.262 16 7 no 0.315 0 0 1 65 MET QB 159 no 100.0 100.0 0.443 0.444 0.000 3 1 no 0.024 0 0 1 65 MET QG 64 yes 90.0 90.6 0.231 0.255 0.024 13 4 no 0.343 0 0 1 66 HIS QB 143 no 100.0 100.0 0.165 0.165 0.000 4 0 no 0.001 0 0 1 67 ARG QB 73 no 100.0 99.3 2.204 2.219 0.015 13 8 no 0.302 0 0 1 67 ARG QD 131 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 67 ARG QG 79 no 100.0 97.2 6.305 6.487 0.182 11 3 no 0.309 0 0 1 68 TYR QB 91 no 100.0 98.5 8.257 8.385 0.127 10 5 no 0.309 0 0 1 68 TYR QD 8 no 100.0 99.8 80.676 80.810 0.134 24 9 no 0.343 0 0 1 68 TYR QE 3 no 100.0 99.7 119.183 119.519 0.336 32 14 no 0.321 0 0 1 69 PRO QB 163 no 100.0 98.9 2.906 2.939 0.032 2 0 no 0.306 0 0 1 69 PRO QD 85 no 100.0 97.6 6.518 6.675 0.158 11 6 no 0.309 0 0 1 69 PRO QG 148 no 100.0 100.0 1.158 1.158 0.000 4 1 no 0.000 0 0 1 70 ASN QB 88 no 90.0 96.7 0.682 0.705 0.023 10 4 no 0.306 0 0 1 70 ASN QD 17 yes 100.0 93.9 3.859 4.109 0.251 21 8 no 0.306 0 0 1 71 GLN QB 158 no 100.0 100.0 0.056 0.056 0.000 3 1 no 0.000 0 0 1 71 GLN QE 16 yes 100.0 85.0 5.904 6.945 1.041 21 8 no 0.302 0 0 1 71 GLN QG 57 no 100.0 93.9 1.477 1.573 0.096 14 5 no 0.315 0 0 1 72 VAL QG 1 no 100.0 98.4 26.268 26.690 0.422 34 16 no 0.519 0 2 1 73 TYR QB 42 no 100.0 99.1 4.085 4.123 0.038 16 7 no 0.283 0 0 1 73 TYR QD 44 no 100.0 99.5 42.834 43.030 0.196 16 8 no 0.341 0 0 1 73 TYR QE 162 no 100.0 98.9 7.996 8.087 0.091 2 0 no 0.305 0 0 1 74 TYR QB 175 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 74 TYR QD 115 no 100.0 99.8 38.657 38.742 0.085 8 5 no 0.310 0 0 1 74 TYR QE 30 no 100.0 99.9 71.587 71.624 0.037 18 11 no 0.306 0 0 1 76 PRO QB 154 no 100.0 98.0 2.216 2.260 0.045 4 3 no 0.305 0 0 1 76 PRO QD 129 no 95.0 78.9 0.240 0.304 0.064 6 3 no 0.307 0 0 1 86 PHE QD 84 no 100.0 100.0 32.029 32.032 0.003 11 6 no 0.220 0 0 1 86 PHE QE 22 no 100.0 99.2 37.214 37.521 0.307 20 12 no 0.335 0 0 1 87 VAL QG 13 no 100.0 99.4 19.562 19.681 0.119 22 11 no 0.358 0 0 1 89 ASP QB 78 no 95.0 98.3 2.372 2.413 0.041 11 2 no 0.316 0 0 1 90 CYS QB 94 no 100.0 98.0 1.048 1.070 0.022 9 2 no 0.301 0 0 1 91 VAL QG 39 no 100.0 97.9 5.594 5.716 0.121 16 3 no 0.347 0 0 1 92 ASN QB 153 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 92 ASN QD 55 yes 100.0 97.1 6.116 6.300 0.184 14 3 no 0.317 0 0 1 93 ILE QG 65 no 100.0 98.3 3.394 3.453 0.059 13 5 no 0.304 0 0 1 95 ILE QG 127 no 100.0 98.7 0.080 0.081 0.001 6 2 no 0.304 0 0 1 96 LYS QB 136 no 100.0 98.0 2.086 2.130 0.044 5 1 no 0.302 0 0 1 96 LYS QD 140 no 100.0 90.6 0.755 0.833 0.078 5 2 no 0.303 0 0 1 96 LYS QE 123 no 55.0 91.6 1.167 1.274 0.107 6 1 no 0.313 0 0 1 96 LYS QG 152 no 25.0 100.0 0.047 0.047 0.000 4 2 no 0.000 0 0 1 97 GLN QB 108 no 100.0 100.0 0.396 0.396 0.000 8 3 no 0.000 0 0 1 97 GLN QE 35 yes 100.0 96.9 3.503 3.616 0.112 17 9 no 0.304 0 0 1 97 GLN QG 139 no 95.0 79.7 0.196 0.246 0.050 5 2 no 0.303 0 0 1 98 HIS QB 54 no 100.0 97.6 2.927 2.998 0.070 14 3 no 0.304 0 0 1 100 VAL QG 45 no 100.0 99.9 13.488 13.505 0.017 15 2 no 0.402 0 0 1 105 LYS QB 112 no 65.0 100.0 0.026 0.026 0.000 8 4 no 0.000 0 0 1 105 LYS QD 118 no 20.0 78.1 0.311 0.399 0.087 7 2 no 0.308 0 0 1 105 LYS QE 151 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0 1 105 LYS QG 126 no 15.0 100.0 0.002 0.002 0.000 6 2 no 0.000 0 0 1 106 GLY QA 104 no 100.0 98.3 2.451 2.493 0.041 8 2 no 0.307 0 0 1 107 GLU QB 82 no 100.0 97.9 1.709 1.746 0.037 11 5 no 0.306 0 0 1 107 GLU QG 71 no 100.0 74.4 2.107 2.831 0.724 13 7 no 0.303 0 0 1 108 ASN QB 160 no 100.0 100.0 0.570 0.570 0.000 3 2 no 0.000 0 0 1 108 ASN QD 125 yes 100.0 93.4 1.591 1.704 0.113 6 2 no 0.304 0 0 1 109 PHE QB 63 no 100.0 99.9 4.583 4.590 0.007 13 4 no 0.302 0 0 1 109 PHE QD 21 no 100.0 100.0 88.066 88.100 0.034 20 10 no 0.304 0 0 1 109 PHE QE 96 no 100.0 99.8 33.119 33.182 0.063 9 4 no 0.302 0 0 1 111 GLU QB 128 no 100.0 100.0 0.018 0.018 0.000 6 3 no 0.000 0 0 1 111 GLU QG 103 no 60.0 61.2 0.013 0.021 0.008 8 2 no 0.302 0 0 1 113 ASP QB 47 no 100.0 96.2 2.347 2.438 0.092 15 7 no 0.319 0 0 1 114 VAL QG 19 no 100.0 99.1 8.240 8.311 0.071 20 7 no 0.309 0 0 1 115 LYS QB 138 no 100.0 100.0 0.258 0.258 0.000 5 2 no 0.000 0 0 1 115 LYS QD 150 no 100.0 100.0 0.703 0.703 0.000 4 2 no 0.000 0 0 1 115 LYS QE 75 no 100.0 90.8 1.566 1.725 0.158 12 4 no 0.306 0 0 1 115 LYS QG 149 no 100.0 100.0 0.089 0.089 0.000 4 2 no 0.000 0 0 1 116 MET QB 33 no 100.0 97.4 9.481 9.734 0.253 17 8 no 0.305 0 0 1 116 MET QG 135 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 117 MET QB 90 no 100.0 97.9 2.348 2.398 0.050 10 5 no 0.313 0 0 1 117 MET QG 67 no 100.0 98.6 0.466 0.472 0.007 13 6 no 0.250 0 0 1 118 GLU QB 124 no 100.0 100.0 0.900 0.900 0.000 6 2 no 0.000 0 0 1 118 GLU QG 40 no 100.0 98.1 9.600 9.785 0.185 16 4 no 0.309 0 0 1 119 ARG QB 28 no 100.0 98.7 7.120 7.217 0.097 18 7 no 0.303 0 0 1 119 ARG QD 32 no 100.0 89.5 1.519 1.697 0.178 17 8 no 0.310 0 0 1 119 ARG QG 26 no 100.0 97.5 3.209 3.291 0.082 19 9 no 0.302 0 0 1 120 VAL QG 4 no 100.0 99.7 27.235 27.315 0.080 32 17 no 0.328 0 0 1 121 VAL QG 10 no 100.0 99.1 24.246 24.475 0.229 23 5 no 0.341 0 0 1 122 GLU QB 141 no 100.0 100.0 0.820 0.820 0.000 5 3 no 0.000 0 0 1 122 GLU QG 121 no 50.0 46.4 0.012 0.026 0.014 7 4 no 0.306 0 0 1 123 GLN QB 62 no 100.0 97.0 0.859 0.886 0.027 13 4 no 0.307 0 0 1 123 GLN QE 11 yes 100.0 96.6 7.992 8.272 0.281 23 11 no 0.317 0 0 1 123 GLN QG 60 no 100.0 94.7 2.824 2.983 0.159 14 7 no 0.305 0 0 1 124 MET QB 102 no 100.0 100.0 0.653 0.653 0.000 8 2 no 0.000 0 0 1 124 MET QG 70 no 100.0 99.9 0.667 0.667 0.000 13 7 no 0.071 0 0 1 125 CYS QB 111 no 100.0 92.1 1.631 1.770 0.139 8 4 no 0.313 0 0 1 126 ILE QG 137 no 20.0 97.0 0.327 0.337 0.010 5 2 no 0.224 0 0 1 128 GLN QB 27 no 100.0 98.2 3.556 3.622 0.066 19 12 no 0.302 0 0 1 128 GLN QE 6 yes 100.0 95.2 9.995 10.504 0.509 26 12 no 0.336 0 0 1 128 GLN QG 130 no 100.0 100.0 2.733 2.733 0.000 6 4 no 0.000 0 0 1 129 TYR QB 25 no 90.0 88.7 0.023 0.026 0.003 19 8 no 0.152 0 0 1 129 TYR QD 49 no 100.0 100.0 32.492 32.493 0.001 15 8 no 0.068 0 0 1 129 TYR QE 114 no 100.0 99.3 13.698 13.789 0.091 8 5 no 0.305 0 0 1 130 GLU QB 93 no 100.0 99.2 3.003 3.026 0.023 10 6 no 0.302 0 0 1 130 GLU QG 18 no 100.0 97.6 2.729 2.796 0.067 20 7 no 0.305 0 0 1 131 ARG QB 107 no 100.0 100.0 0.446 0.446 0.000 8 3 no 0.000 0 0 1 131 ARG QD 5 no 100.0 89.6 11.522 12.863 1.341 30 15 no 0.323 0 0 1 131 ARG QG 56 no 100.0 96.4 5.869 6.089 0.220 14 5 no 0.310 0 0 1 132 GLU QB 172 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 132 GLU QG 69 no 100.0 94.2 3.150 3.346 0.196 13 7 no 0.312 0 0 1 133 SER QB 74 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.157 0 0 1 134 GLN QB 53 no 100.0 99.9 0.333 0.333 0.000 14 2 no 0.066 0 0 1 134 GLN QE 113 yes 100.0 77.6 0.325 0.419 0.094 8 5 no 0.303 0 0 1 134 GLN QG 77 no 100.0 94.1 1.734 1.843 0.109 11 2 no 0.305 0 0 1 136 TYR QB 58 no 100.0 99.4 2.969 2.987 0.018 14 6 no 0.300 0 0 1 136 TYR QD 46 no 100.0 99.9 39.516 39.571 0.055 15 4 no 0.302 0 0 1 136 TYR QE 134 no 100.0 100.0 8.789 8.789 0.000 5 1 no 0.000 0 0 1 137 TYR QB 106 no 100.0 100.0 1.441 1.441 0.000 8 3 no 0.000 0 0 1 137 TYR QD 41 no 100.0 99.5 36.854 37.050 0.195 16 7 no 0.309 0 0 1 137 TYR QE 89 no 100.0 99.7 56.628 56.785 0.157 10 5 no 0.306 0 0 1 138 GLY QA 173 no 100.0 0.0 0.000 0.050 0.050 2 2 no 0.304 0 0 stop_ save_
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