NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
488546 | 2kpk | 16558 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kpk save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 127 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 0.8 _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 1.778 _Stereo_assign_list.Total_e_high_states 206.036 _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 3 MET QB 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 5 LYS QE 116 no 20.0 92.3 0.014 0.015 0.001 3 2 no 0.113 0 0 1 5 LYS QG 101 no 65.0 99.3 0.150 0.151 0.001 5 2 no 0.097 0 0 1 6 PRO QB 113 no 15.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 6 PRO QD 115 no 90.0 98.8 0.062 0.063 0.001 3 2 no 0.069 0 0 1 7 PHE QB 88 no 100.0 99.2 0.092 0.093 0.001 6 0 no 0.050 0 0 1 8 PHE QB 61 no 100.0 100.0 1.029 1.029 0.000 8 0 no 0.021 0 0 1 10 ARG QB 87 no 100.0 99.8 0.019 0.019 0.000 6 0 no 0.020 0 0 1 10 ARG QG 40 no 100.0 99.6 3.161 3.175 0.014 10 0 no 0.147 0 0 1 11 ASN QB 13 no 100.0 98.7 0.140 0.142 0.002 18 7 no 0.089 0 0 1 11 ASN QD 53 no 95.0 93.7 0.115 0.122 0.008 9 6 no 0.195 0 0 1 12 PRO QB 86 no 100.0 99.9 1.838 1.840 0.002 6 0 no 0.094 0 0 1 12 PRO QG 77 no 100.0 99.3 0.018 0.018 0.000 7 1 no 0.149 0 0 1 14 GLU QB 49 no 100.0 98.7 0.058 0.059 0.001 9 2 no 0.067 0 0 1 14 GLU QG 15 no 100.0 99.8 1.653 1.656 0.004 17 5 no 0.107 0 0 1 15 LEU QB 46 no 35.0 95.2 0.517 0.543 0.026 9 0 no 0.224 0 0 1 16 LYS QB 78 no 100.0 98.1 0.017 0.017 0.000 7 2 no 0.124 0 0 1 16 LYS QG 41 no 100.0 77.5 0.074 0.095 0.021 10 1 no 0.200 0 0 1 17 GLY QA 68 no 100.0 96.5 0.462 0.479 0.017 8 3 no 0.217 0 0 1 18 LYS QG 60 no 65.0 83.3 0.102 0.122 0.020 8 0 no 0.249 0 0 1 19 PHE QB 112 no 100.0 99.3 0.249 0.251 0.002 3 0 no 0.074 0 0 1 20 ILE QG 33 no 75.0 95.9 0.214 0.223 0.009 11 0 no 0.272 0 0 1 21 HIS QB 75 no 100.0 99.0 1.581 1.597 0.016 7 0 no 0.162 0 0 1 23 LYS QB 74 no 100.0 88.9 0.085 0.095 0.011 7 0 no 0.150 0 0 1 24 LEU QB 51 no 100.0 100.0 0.047 0.047 0.000 9 3 no 0.000 0 0 1 24 LEU QD 6 no 100.0 99.9 4.936 4.942 0.006 21 9 no 0.113 0 0 1 25 ARG QB 73 no 100.0 95.2 0.155 0.162 0.008 7 0 no 0.112 0 0 1 26 LYS QB 17 no 100.0 97.0 0.470 0.484 0.015 15 1 no 0.139 0 0 1 26 LYS QG 12 no 100.0 99.7 3.262 3.271 0.008 18 2 no 0.093 0 0 1 27 SER QB 79 no 100.0 99.8 0.418 0.419 0.001 7 3 no 0.089 0 0 1 28 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 29 ARG QB 107 no 15.0 42.4 0.000 0.000 0.000 4 0 no 0.030 0 0 1 29 ARG QG 123 no 65.0 83.1 0.013 0.015 0.003 2 0 no 0.126 0 0 1 30 GLY QA 44 no 100.0 99.2 6.554 6.607 0.053 10 3 no 0.241 0 0 1 31 PHE QB 72 no 100.0 100.0 0.006 0.006 0.000 7 0 no 0.088 0 0 1 32 GLY QA 82 no 20.0 96.7 0.006 0.007 0.000 7 5 no 0.049 0 0 1 33 PHE QB 21 no 100.0 98.5 1.342 1.363 0.021 14 4 no 0.201 0 0 1 36 VAL QG 16 no 100.0 99.3 8.487 8.546 0.059 16 7 no 0.282 0 0 1 37 GLY QA 29 no 100.0 94.0 0.463 0.492 0.029 12 4 no 0.236 0 0 1 39 ASP QB 111 no 45.0 93.9 0.245 0.261 0.016 3 0 no 0.247 0 0 1 40 GLU QB 59 no 100.0 99.6 0.711 0.714 0.003 8 0 no 0.060 0 0 1 40 GLU QG 39 no 100.0 92.0 0.194 0.211 0.017 10 0 no 0.135 0 0 1 41 PRO QB 96 no 100.0 95.9 0.255 0.266 0.011 5 0 no 0.125 0 0 1 41 PRO QG 95 no 100.0 100.0 0.951 0.952 0.000 5 0 no 0.046 0 0 1 42 ASP QB 106 no 100.0 97.4 0.157 0.161 0.004 4 0 no 0.185 0 0 1 43 GLU QB 26 no 100.0 99.3 7.252 7.306 0.055 12 2 no 0.320 0 0 1 43 GLU QG 105 no 100.0 99.9 0.725 0.726 0.001 4 0 no 0.072 0 0 1 45 LEU QB 62 no 25.0 7.8 0.000 0.000 0.000 8 1 no 0.022 0 0 1 45 LEU QD 10 no 100.0 99.7 15.730 15.772 0.042 19 5 no 0.180 0 0 1 46 GLN QB 122 no 100.0 100.0 0.015 0.015 0.000 2 0 no 0.163 0 0 1 46 GLN QE 38 no 100.0 100.0 2.197 2.197 0.000 11 7 no 0.048 0 0 1 46 GLN QG 28 no 95.0 99.2 0.242 0.244 0.002 12 4 no 0.113 0 0 1 47 ILE QG 76 no 95.0 99.1 0.001 0.001 0.000 7 1 no 0.049 0 0 1 48 LYS QB 25 no 100.0 100.0 0.245 0.245 0.000 12 2 no 0.000 0 0 1 49 SER QB 58 no 100.0 98.6 4.616 4.682 0.066 8 0 no 0.291 0 0 1 50 LEU QB 42 no 100.0 99.8 1.841 1.844 0.003 10 2 no 0.188 0 0 1 50 LEU QD 4 no 100.0 99.9 11.269 11.280 0.011 23 6 no 0.124 0 0 1 51 VAL QG 24 no 100.0 99.9 3.556 3.559 0.003 13 5 no 0.103 0 0 1 52 LEU QB 67 no 55.0 85.3 0.556 0.652 0.096 8 3 no 0.461 0 0 1 52 LEU QD 66 no 90.0 73.0 0.197 0.270 0.073 8 3 no 0.331 0 0 1 53 ASP QB 65 no 100.0 98.7 2.297 2.327 0.030 8 2 no 0.170 0 0 1 54 GLY QA 92 no 45.0 100.0 0.057 0.057 0.000 6 6 no 0.000 0 0 1 55 PRO QB 100 no 95.0 100.0 0.128 0.128 0.000 5 2 no 0.000 0 0 1 55 PRO QD 52 no 100.0 99.4 0.989 0.995 0.006 9 5 no 0.103 0 0 1 55 PRO QG 31 no 100.0 98.7 1.328 1.346 0.018 12 6 no 0.163 0 0 1 58 LEU QB 36 no 100.0 99.2 1.987 2.003 0.016 11 2 no 0.190 0 0 1 58 LEU QD 14 no 100.0 99.8 5.830 5.838 0.009 17 5 no 0.088 0 0 1 59 ASP QB 35 no 85.0 90.7 0.097 0.107 0.010 11 2 no 0.127 0 0 1 61 LYS QB 57 no 100.0 98.9 2.521 2.548 0.027 8 0 no 0.204 0 0 1 62 MET QB 64 no 5.0 92.8 0.025 0.027 0.002 8 2 no 0.126 0 0 1 63 GLU QB 110 no 20.0 92.7 0.021 0.023 0.002 3 0 no 0.079 0 0 1 65 GLY QA 22 no 85.0 76.4 0.006 0.008 0.002 14 7 no 0.156 0 0 1 66 ASP QB 30 no 95.0 67.0 0.022 0.034 0.011 12 5 no 0.118 0 0 1 67 VAL QG 1 no 100.0 99.8 26.309 26.361 0.052 44 10 no 0.226 0 0 1 68 ILE QG 56 no 100.0 99.5 2.152 2.163 0.012 8 0 no 0.131 0 0 1 70 SER QB 8 no 100.0 96.9 1.006 1.038 0.032 19 0 no 0.218 0 0 1 72 ASN QB 89 no 100.0 96.0 0.360 0.375 0.015 6 1 no 0.178 0 0 1 72 ASN QD 23 no 95.0 99.8 0.024 0.024 0.000 13 4 no 0.028 0 0 1 73 ASP QB 121 no 45.0 76.4 0.013 0.017 0.004 2 0 no 0.106 0 0 1 75 CYS QB 71 no 100.0 97.2 0.229 0.236 0.007 7 0 no 0.130 0 0 1 77 LEU QB 48 no 100.0 99.9 3.056 3.059 0.002 9 1 no 0.076 0 0 1 77 LEU QD 9 no 100.0 99.9 14.274 14.290 0.016 19 3 no 0.167 0 0 1 78 GLY QA 70 yes 100.0 100.0 0.193 0.193 0.000 7 0 no 0.000 0 0 1 79 HIS QB 5 no 100.0 99.4 3.098 3.116 0.018 21 5 no 0.129 0 0 1 81 HIS QB 20 no 100.0 98.0 1.046 1.067 0.021 14 2 no 0.180 0 0 1 83 GLN QB 7 no 100.0 98.9 3.228 3.265 0.037 20 6 no 0.168 0 0 1 83 GLN QE 102 no 40.0 100.0 0.021 0.021 0.000 5 3 no 0.000 0 0 1 83 GLN QG 19 no 5.0 41.0 0.019 0.046 0.027 14 2 no 0.210 0 0 1 84 VAL QG 3 no 100.0 100.0 12.243 12.248 0.005 23 4 no 0.089 0 0 1 86 LYS QB 85 no 100.0 99.9 0.814 0.815 0.001 6 0 no 0.032 0 0 1 86 LYS QG 55 no 60.0 33.7 0.002 0.006 0.004 8 0 no 0.098 0 0 1 87 ILE QG 94 no 65.0 94.1 0.179 0.191 0.011 5 0 no 0.133 0 0 1 89 GLN QB 32 no 100.0 96.6 0.494 0.511 0.017 11 0 no 0.177 0 0 1 89 GLN QE 98 no 55.0 93.9 0.053 0.056 0.003 5 1 no 0.133 0 0 1 89 GLN QG 47 no 55.0 85.7 0.047 0.055 0.008 9 1 no 0.126 0 0 1 91 ILE QG 91 no 100.0 97.8 0.377 0.385 0.008 6 2 no 0.111 0 0 1 92 PRO QB 97 no 100.0 99.5 0.832 0.836 0.004 5 1 no 0.081 0 0 1 92 PRO QD 34 no 100.0 98.4 1.549 1.574 0.025 11 1 no 0.141 0 0 1 93 ILE QG 43 no 100.0 97.7 2.023 2.071 0.048 10 3 no 0.228 0 0 1 97 VAL QG 2 no 100.0 99.1 11.649 11.749 0.101 31 5 no 0.225 0 0 1 101 LEU QB 81 no 75.0 92.1 0.064 0.070 0.006 7 4 no 0.114 0 0 1 103 ARG QD 84 no 40.0 36.4 0.011 0.029 0.019 6 0 no 0.328 0 0 1 104 GLY QA 120 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.110 0 0 1 105 TYR QB 63 no 100.0 100.0 0.002 0.002 0.000 8 2 no 0.075 0 0 1 106 PRO QB 119 no 5.0 87.1 0.002 0.002 0.000 2 0 no 0.044 0 0 1 107 LEU QB 80 no 100.0 99.7 1.901 1.908 0.006 7 4 no 0.178 0 0 1 107 LEU QD 11 no 100.0 99.7 8.699 8.724 0.025 19 11 no 0.160 0 0 1 108 PRO QB 108 no 55.0 94.7 0.031 0.033 0.002 4 1 no 0.078 0 0 1 108 PRO QD 18 no 95.0 71.3 0.035 0.049 0.014 15 10 no 0.178 0 0 1 108 PRO QG 99 no 25.0 95.6 0.135 0.141 0.006 5 2 no 0.167 0 0 1 110 ASP QB 50 no 95.0 95.9 1.385 1.444 0.059 9 3 no 0.341 0 0 1 111 PRO QB 93 no 100.0 90.8 0.006 0.007 0.001 5 0 no 0.233 0 0 1 111 PRO QD 27 no 100.0 99.5 0.255 0.256 0.001 12 3 no 0.075 0 0 1 111 PRO QG 104 no 100.0 100.0 0.032 0.032 0.000 4 0 no 0.266 0 0 1 112 ASP QB 103 no 55.0 56.1 0.021 0.037 0.016 4 0 no 0.189 0 0 1 113 ASP QB 45 no 45.0 75.8 0.070 0.093 0.022 9 0 no 0.282 0 0 1 114 PRO QB 54 no 50.0 74.1 0.513 0.692 0.179 8 0 no 0.373 0 0 1 114 PRO QG 118 no 100.0 87.5 0.090 0.103 0.013 2 0 no 0.453 0 0 1 115 ASN QB 37 no 100.0 92.9 0.224 0.241 0.017 11 4 no 0.156 0 0 1 115 ASN QD 69 no 100.0 96.3 0.262 0.272 0.010 8 4 no 0.191 0 0 1 125 LEU QB 90 no 100.0 98.4 0.309 0.314 0.005 6 2 no 0.122 0 0 1 125 LEU QD 114 no 100.0 100.0 0.398 0.398 0.000 3 2 no 0.000 0 0 1 126 ASP QB 83 no 75.0 99.4 0.446 0.448 0.003 6 0 no 0.146 0 0 1 127 LYS QB 125 no 5.0 57.0 0.000 0.000 0.000 1 0 no 0.048 0 0 1 128 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 129 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 129 PRO QG 124 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.114 0 0 stop_ save_
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