NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
523376 | 2lj6 | 17283 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lj6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 174 _Stereo_assign_list.Swap_count 34 _Stereo_assign_list.Swap_percentage 19.5 _Stereo_assign_list.Deassign_count 71 _Stereo_assign_list.Deassign_percentage 40.8 _Stereo_assign_list.Model_count 15 _Stereo_assign_list.Total_e_low_states 166.632 _Stereo_assign_list.Total_e_high_states 389.869 _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 33 GLY QA 104 no 100.0 72.6 0.643 0.885 0.242 5 2 no 0.228 0 0 1 34 LEU QB 45 no 93.3 91.1 0.100 0.110 0.010 10 5 no 0.022 0 0 1 34 LEU QD 53 no 93.3 92.1 2.973 3.228 0.255 9 3 yes 1.793 1 2 1 35 LEU QB 103 yes 100.0 99.3 0.772 0.777 0.005 5 2 no 0.142 0 0 1 35 LEU QD 15 no 66.7 32.4 1.993 6.153 4.160 18 10 yes 2.080 13 35 1 36 ARG QB 47 no 66.7 23.3 0.230 0.986 0.756 10 7 yes 1.138 5 12 1 36 ARG QG 163 no 6.7 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 37 TYR QB 78 no 60.0 22.9 0.063 0.274 0.211 7 4 no 0.548 0 2 1 37 TYR QD 169 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.055 0 0 1 37 TYR QE 157 yes 93.3 100.0 5.408 5.410 0.001 2 1 no 0.139 0 0 1 38 CYS QB 135 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 39 VAL QG 5 no 60.0 40.1 4.549 11.357 6.808 27 11 yes 4.158 34 66 1 40 GLN QB 168 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 40 GLN QG 174 no 33.3 10.1 0.010 0.102 0.092 1 1 no 0.509 0 1 1 41 LYS QB 156 no 60.0 34.3 0.916 2.671 1.755 2 1 no 0.619 0 1 1 43 ASP QB 155 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 45 SER QB 162 no 33.3 99.4 0.021 0.021 0.000 2 2 no 0.000 0 0 1 49 TYR QB 161 no 60.0 3.2 0.001 0.030 0.029 2 2 no 0.071 0 0 1 49 TYR QD 134 no 66.7 69.9 4.590 6.565 1.975 3 1 yes 2.588 14 17 1 50 ASP QB 126 no 40.0 11.1 0.152 1.368 1.216 4 3 yes 2.028 4 5 1 51 PHE QB 52 no 73.3 45.0 0.613 1.362 0.749 9 3 yes 1.835 5 6 1 51 PHE QD 160 no 20.0 8.9 0.028 0.319 0.291 2 2 no 0.000 0 0 1 51 PHE QE 140 no 66.7 43.4 1.153 2.660 1.507 3 3 yes 1.583 6 10 1 52 ARG QD 146 no 33.3 39.7 0.077 0.194 0.117 2 0 no 0.724 0 4 1 53 LEU QB 154 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 53 LEU QD 8 no 60.0 21.4 1.499 6.992 5.493 25 16 yes 1.917 16 37 1 54 GLU QB 56 no 73.3 69.7 4.889 7.015 2.126 9 6 yes 2.183 11 18 1 54 GLU QG 91 no 66.7 80.6 0.262 0.325 0.063 6 3 yes 1.142 2 3 1 55 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 55 LEU QD 13 no 46.7 5.4 0.397 7.342 6.945 19 10 yes 3.149 31 44 1 56 ASP QB 58 no 60.0 61.8 0.507 0.820 0.313 8 0 yes 1.208 1 5 1 57 GLY QA 81 yes 100.0 87.8 2.085 2.374 0.289 6 1 yes 1.309 3 3 1 59 LEU QB 75 no 60.0 36.6 0.679 1.858 1.179 7 2 yes 1.507 5 6 1 59 LEU QD 37 no 53.3 28.0 0.433 1.545 1.112 11 4 yes 1.613 9 19 1 60 LYS QB 145 no 20.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0 1 60 LYS QD 102 no 60.0 22.4 0.150 0.669 0.519 5 2 yes 1.711 3 8 1 60 LYS QG 118 no 86.7 82.5 3.435 4.165 0.729 4 1 yes 1.732 2 3 1 61 SER QB 153 yes 100.0 92.3 0.193 0.209 0.016 2 1 no 0.000 0 0 1 62 TRP QB 138 no 100.0 87.1 0.029 0.033 0.004 3 2 no 0.113 0 0 1 64 VAL QG 101 no 60.0 53.1 1.223 2.300 1.078 5 2 yes 2.290 7 10 1 65 PRO QB 77 no 46.7 28.3 0.136 0.481 0.345 7 4 yes 1.158 1 2 1 65 PRO QD 139 yes 100.0 99.9 0.847 0.848 0.001 3 3 no 0.061 0 0 1 66 LYS QB 111 yes 100.0 77.6 1.854 2.389 0.535 5 4 no 0.925 0 1 1 69 CYS QB 152 no 66.7 27.2 0.080 0.293 0.213 2 1 yes 1.172 1 3 1 70 LEU QB 108 no 60.0 80.9 0.602 0.744 0.142 5 3 no 0.665 0 3 1 70 LEU QD 173 no 33.3 23.1 0.003 0.011 0.008 1 1 no 0.239 0 0 1 71 ASP QB 125 no 46.7 44.9 0.216 0.480 0.265 4 3 no 0.994 0 4 1 72 PRO QB 25 no 100.0 97.6 3.121 3.197 0.077 14 6 no 0.196 0 0 1 72 PRO QD 159 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 72 PRO QG 110 yes 80.0 38.1 0.300 0.787 0.487 5 4 yes 1.729 3 4 1 74 VAL QG 33 yes 93.3 96.8 5.564 5.747 0.183 12 6 yes 1.116 1 3 1 75 LYS QB 76 yes 86.7 37.0 1.304 3.526 2.222 7 4 no 0.137 0 0 1 75 LYS QD 87 no 73.3 71.2 1.953 2.745 0.792 6 2 yes 1.467 7 7 1 75 LYS QG 48 no 80.0 66.2 1.458 2.203 0.745 10 8 yes 1.757 2 7 1 76 ARG QB 167 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 77 LEU QB 34 yes 93.3 88.6 6.058 6.839 0.782 12 8 yes 1.824 2 3 1 77 LEU QD 12 no 60.0 14.2 0.591 4.166 3.575 21 14 yes 2.321 10 29 1 79 VAL QG 19 no 60.0 49.2 1.820 3.703 1.882 16 7 yes 2.602 6 8 1 80 GLN QB 86 no 66.7 55.6 0.982 1.768 0.786 6 2 yes 1.315 4 8 1 81 VAL QG 3 yes 93.3 91.2 10.220 11.207 0.986 30 9 yes 2.186 4 6 1 82 GLU QB 71 no 66.7 83.1 0.239 0.288 0.049 7 1 no 0.600 0 1 1 82 GLU QG 74 no 60.0 13.8 0.072 0.522 0.450 7 2 no 0.938 0 7 1 83 ASP QB 132 no 26.7 72.8 0.086 0.118 0.032 3 1 no 0.600 0 1 1 84 HIS QB 166 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 85 PRO QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 86 LEU QD 73 no 53.3 24.1 0.105 0.437 0.331 7 2 yes 1.111 1 3 1 88 TYR QB 117 no 53.3 21.1 0.007 0.035 0.028 4 1 no 0.232 0 0 1 88 TYR QD 137 no 100.0 92.6 17.999 19.435 1.436 3 2 no 0.046 0 0 1 90 ASP QB 36 no 46.7 30.8 0.745 2.416 1.671 11 4 yes 1.829 14 22 1 91 PHE QB 172 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 91 PHE QD 85 no 93.3 87.5 12.870 14.711 1.841 6 2 yes 4.087 2 6 1 91 PHE QE 171 no 86.7 33.7 0.631 1.872 1.241 1 1 no 0.054 0 0 1 92 GLU QB 43 yes 80.0 91.3 0.200 0.220 0.019 10 4 no 0.283 0 0 1 92 GLU QG 46 no 53.3 0.2 0.002 1.200 1.198 10 6 yes 1.723 5 16 1 93 GLY QA 116 yes 93.3 80.1 0.576 0.719 0.143 4 1 yes 1.397 1 1 1 94 SER QB 90 no 60.0 59.4 2.654 4.464 1.811 6 3 yes 1.964 9 16 1 95 ILE QG 127 no 60.0 80.5 0.205 0.255 0.050 3 0 no 0.503 0 1 1 96 PRO QB 84 yes 100.0 98.3 0.443 0.450 0.008 6 2 no 0.250 0 0 1 96 PRO QD 151 yes 100.0 85.9 1.564 1.820 0.257 2 1 no 0.000 0 0 1 96 PRO QG 131 yes 100.0 99.9 0.416 0.416 0.000 3 1 no 0.074 0 0 1 97 GLN QB 32 no 80.0 47.4 0.376 0.792 0.416 12 6 yes 1.739 3 3 1 97 GLN QG 107 no 53.3 67.9 0.179 0.263 0.084 5 3 no 0.784 0 2 1 98 GLY QA 130 no 40.0 100.0 0.008 0.008 0.000 3 1 no 0.000 0 0 1 99 HIS QB 150 no 60.0 76.8 1.315 1.712 0.397 2 1 yes 1.806 9 9 1 100 TYR QB 115 no 86.7 70.0 0.002 0.003 0.001 4 1 no 0.146 0 0 1 100 TYR QD 129 no 40.0 94.3 0.202 0.215 0.012 3 1 no 0.365 0 0 1 101 GLY QA 143 no 46.7 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0 1 103 GLY QA 40 yes 86.7 71.9 0.557 0.775 0.218 10 1 yes 1.689 1 1 1 104 ASP QB 128 no 33.3 100.0 0.004 0.004 0.000 3 1 no 0.000 0 0 1 105 VAL QG 42 no 60.0 10.2 0.252 2.474 2.222 10 2 yes 2.345 8 18 1 106 ILE QG 114 no 86.7 99.5 0.883 0.887 0.004 4 1 no 0.000 0 0 1 107 VAL QG 11 no 100.0 73.9 1.892 2.559 0.668 22 9 no 0.558 0 2 1 108 TRP QB 83 no 53.3 19.7 0.686 3.488 2.803 6 2 yes 1.278 10 10 1 109 ASP QB 66 no 80.0 77.1 3.242 4.205 0.963 8 5 yes 1.240 1 3 1 110 ARG QB 89 yes 80.0 53.0 0.321 0.606 0.285 6 3 no 0.647 0 3 1 110 ARG QG 142 no 60.0 28.4 0.013 0.047 0.034 2 0 no 0.839 0 1 1 111 GLY QA 100 yes 100.0 100.0 1.831 1.831 0.000 5 2 no 0.050 0 0 1 113 TRP QB 82 yes 100.0 77.2 0.105 0.136 0.031 6 2 no 0.000 0 0 1 115 PRO QB 54 yes 100.0 86.5 2.121 2.451 0.330 9 4 no 0.281 0 0 1 115 PRO QD 170 yes 100.0 99.8 0.680 0.682 0.002 1 1 no 0.106 0 0 1 116 LEU QB 24 no 60.0 99.9 0.204 0.204 0.000 14 5 no 0.054 0 0 1 116 LEU QD 18 no 60.0 47.3 0.774 1.637 0.863 16 5 yes 1.356 7 23 1 117 ASP QB 80 no 80.0 84.1 0.136 0.162 0.026 6 1 no 0.502 0 1 1 118 ASP QB 30 yes 100.0 66.7 1.235 1.852 0.617 13 10 no 0.271 0 0 1 119 PRO QB 122 no 33.3 76.0 0.745 0.979 0.235 4 2 no 0.066 0 0 1 119 PRO QD 70 no 100.0 98.5 3.041 3.086 0.045 7 1 no 0.241 0 0 1 119 PRO QG 121 no 100.0 82.5 3.302 4.002 0.700 4 2 no 0.139 0 0 1 120 ARG QB 16 no 60.0 45.5 2.080 4.575 2.495 18 13 yes 1.854 21 41 1 120 ARG QD 68 no 66.7 30.6 0.783 2.557 1.774 8 6 no 0.986 0 14 1 121 GLU QB 23 yes 100.0 76.8 3.729 4.857 1.128 16 11 yes 1.808 5 6 1 121 GLU QG 17 no 53.3 17.1 0.988 5.790 4.801 18 14 no 0.966 0 10 1 122 GLY QA 50 no 73.3 96.1 0.838 0.871 0.034 9 2 no 0.000 0 0 1 123 LEU QB 6 yes 100.0 58.7 2.676 4.561 1.885 26 15 yes 1.193 1 14 1 123 LEU QD 31 no 60.0 68.3 0.712 1.042 0.331 12 4 yes 1.675 6 7 1 124 GLU QB 38 no 73.3 51.2 4.840 9.458 4.618 11 6 yes 1.515 5 8 1 124 GLU QG 51 no 66.7 34.5 0.702 2.034 1.332 9 3 yes 1.715 5 18 1 125 LYS QB 14 no 66.7 19.6 0.798 4.074 3.276 18 10 yes 2.825 23 36 1 125 LYS QD 109 no 33.3 27.4 0.065 0.238 0.173 5 4 no 0.746 0 5 1 125 LYS QG 39 no 93.3 97.4 3.551 3.647 0.097 11 7 no 0.403 0 0 1 126 GLY QA 69 no 100.0 97.8 0.075 0.076 0.002 7 0 no 0.078 0 0 1 127 HIS QB 97 no 53.3 74.9 0.225 0.300 0.075 5 1 no 0.618 0 2 1 128 LEU QB 22 no 100.0 99.2 0.379 0.382 0.003 16 10 no 0.086 0 0 1 128 LEU QD 1 no 60.0 28.9 3.145 10.868 7.723 59 28 yes 2.109 37 58 1 129 SER QB 28 yes 86.7 69.6 0.943 1.355 0.412 13 5 yes 1.252 2 2 1 130 PHE QB 113 no 100.0 100.0 0.256 0.256 0.000 4 1 no 0.000 0 0 1 130 PHE QD 124 no 53.3 13.8 0.539 3.905 3.366 4 3 yes 1.324 6 16 1 130 PHE QE 94 no 53.3 27.6 1.866 6.764 4.898 6 4 yes 3.771 8 8 1 132 LEU QB 123 no 100.0 100.0 0.058 0.058 0.000 4 3 no 0.352 0 0 1 132 LEU QD 9 no 46.7 9.9 1.093 11.011 9.917 23 14 yes 2.876 41 60 1 133 ASP QB 41 no 46.7 7.2 0.060 0.840 0.780 10 2 yes 1.515 6 9 1 134 GLY QA 60 no 100.0 99.0 1.212 1.224 0.012 8 1 no 0.215 0 0 1 135 GLU QB 64 no 46.7 15.0 0.122 0.817 0.695 8 4 no 0.715 0 3 1 135 GLU QG 63 no 40.0 52.8 0.983 1.861 0.878 8 4 yes 1.674 5 8 1 136 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 1 136 LYS QG 72 no 46.7 40.0 0.265 0.662 0.397 7 2 yes 1.029 1 5 1 137 LEU QB 57 yes 100.0 98.8 0.737 0.746 0.009 9 7 no 0.352 0 0 1 137 LEU QD 20 no 73.3 17.1 0.176 1.031 0.855 16 8 no 0.860 0 11 1 138 SER QB 96 yes 86.7 96.3 0.139 0.144 0.005 5 1 no 0.091 0 0 1 139 GLY QA 141 yes 100.0 100.0 0.103 0.103 0.000 2 0 no 0.000 0 0 1 140 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0 1 140 ARG QG 120 no 73.3 95.2 0.270 0.283 0.014 4 2 no 0.433 0 0 1 141 TRP QB 99 no 100.0 98.7 0.949 0.962 0.013 5 2 no 0.218 0 0 1 142 HIS QB 61 no 40.0 47.5 0.801 1.685 0.884 8 2 no 0.987 0 5 1 143 LEU QB 29 no 100.0 77.0 1.797 2.335 0.538 13 9 no 0.357 0 0 1 143 LEU QD 7 no 46.7 0.1 0.008 9.392 9.383 25 15 yes 2.439 25 41 1 144 ILE QG 27 no 100.0 57.7 2.162 3.747 1.585 13 5 yes 1.328 2 2 1 145 ARG QD 149 no 66.7 55.6 0.277 0.498 0.221 2 1 no 0.656 0 2 1 145 ARG QG 44 yes 100.0 87.8 1.273 1.449 0.177 10 5 no 0.093 0 0 1 147 ASN QB 98 no 93.3 75.1 0.051 0.068 0.017 5 2 no 0.497 0 0 1 147 ASN QD 67 yes 100.0 40.9 1.909 4.666 2.757 8 6 no 0.927 0 2 1 148 LEU QB 148 no 100.0 100.0 0.006 0.006 0.000 2 1 no 0.208 0 0 1 148 LEU QD 93 yes 93.3 97.4 5.491 5.636 0.144 6 4 no 0.927 0 3 1 149 ARG QB 88 no 100.0 100.0 0.000 0.000 0.000 6 3 no 0.043 0 0 1 149 ARG QD 158 no 13.3 57.1 0.022 0.038 0.016 2 2 no 0.341 0 0 1 149 ARG QG 119 no 66.7 86.8 1.542 1.776 0.234 4 2 no 0.834 0 2 1 150 GLY QA 92 no 73.3 67.3 0.483 0.718 0.234 6 4 yes 1.118 1 5 1 151 LYS QB 21 no 46.7 4.0 0.026 0.656 0.630 16 10 yes 1.205 1 17 1 151 LYS QD 65 no 60.0 30.7 0.221 0.719 0.498 8 5 no 0.710 0 8 1 151 LYS QG 105 no 73.3 80.4 0.208 0.259 0.051 5 3 no 0.019 0 0 1 152 GLN QB 49 yes 86.7 93.7 1.350 1.440 0.090 9 2 no 0.970 0 2 1 152 GLN QG 55 no 73.3 54.9 1.289 2.346 1.058 9 6 yes 1.873 5 11 1 153 SER QB 59 no 93.3 66.4 0.460 0.692 0.233 8 1 yes 1.172 2 3 1 154 GLN QB 10 no 60.0 20.2 0.775 3.838 3.063 23 17 yes 1.939 5 23 1 154 GLN QE 35 no 66.7 21.3 0.199 0.932 0.733 12 9 no 0.443 0 0 1 154 GLN QG 4 no 73.3 29.5 1.024 3.473 2.449 28 21 yes 1.931 15 21 1 155 TRP QB 62 yes 100.0 85.3 4.116 4.828 0.712 8 3 yes 1.580 5 5 1 156 PHE QB 79 no 73.3 60.8 1.683 2.765 1.083 7 5 yes 2.186 9 12 1 156 PHE QD 95 no 100.0 99.7 3.401 3.412 0.011 5 1 no 0.000 0 0 1 157 LEU QB 147 no 46.7 83.7 0.546 0.653 0.106 2 1 no 0.000 0 0 1 157 LEU QD 26 no 53.3 36.4 1.084 2.977 1.893 14 9 yes 2.280 10 12 1 158 VAL QG 2 no 66.7 60.8 15.400 25.313 9.913 32 17 yes 3.761 34 52 1 161 LYS QB 136 no 66.7 32.7 0.159 0.487 0.327 3 2 yes 1.190 1 2 1 161 LYS QD 165 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.162 0 0 1 162 ASP QB 164 no 93.3 99.9 0.004 0.004 0.000 1 0 no 0.251 0 0 stop_ save_
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