NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
469568 | 1ah9 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ah9 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 74 _Stereo_assign_list.Swap_count 10 _Stereo_assign_list.Swap_percentage 13.5 _Stereo_assign_list.Deassign_count 9 _Stereo_assign_list.Deassign_percentage 12.2 _Stereo_assign_list.Model_count 19 _Stereo_assign_list.Total_e_low_states 8.978 _Stereo_assign_list.Total_e_high_states 143.841 _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 GLU QB 71 no 52.6 98.5 0.045 0.046 0.001 3 0 no 0.076 0 0 1 4 ASP QB 70 no 73.7 94.7 0.303 0.320 0.017 3 0 no 0.230 0 0 1 5 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 ILE QG 44 no 100.0 0.0 0.000 0.040 0.040 6 0 no 0.193 0 0 1 7 GLU QB 48 no 100.0 95.7 0.403 0.421 0.018 6 1 no 0.189 0 0 1 7 GLU QG 26 no 52.6 77.9 0.282 0.362 0.080 9 1 no 0.760 0 15 1 8 MET QB 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0 1 8 MET QG 12 no 84.2 0.0 0.000 0.082 0.082 16 4 no 0.321 0 0 1 9 GLN QB 34 no 100.0 0.9 0.001 0.070 0.069 8 0 no 0.326 0 0 1 9 GLN QE 69 no 57.9 100.0 0.332 0.332 0.000 3 0 no 0.031 0 0 1 10 GLY QA 50 yes 100.0 99.9 1.409 1.410 0.001 6 2 no 0.069 0 0 1 12 VAL QG 1 no 100.0 93.7 3.038 3.244 0.206 31 9 no 0.000 0 0 1 13 LEU QD 47 yes 89.5 94.0 0.662 0.705 0.042 6 1 no 0.666 0 2 1 14 GLU QB 43 no 100.0 98.2 1.243 1.266 0.023 6 0 no 0.198 0 0 1 14 GLU QG 28 no 26.3 62.2 0.115 0.185 0.070 9 2 no 0.117 0 0 1 16 LEU QB 35 no 100.0 80.5 0.319 0.396 0.077 8 5 no 0.551 0 3 1 16 LEU QD 10 no 47.4 8.9 0.125 1.409 1.284 18 10 yes 1.587 10 21 1 17 PRO QB 52 no 15.8 0.0 0.000 0.154 0.154 6 4 no 0.349 0 0 1 17 PRO QD 20 no 100.0 22.9 0.076 0.332 0.256 11 9 no 0.551 0 3 1 17 PRO QG 74 yes 100.0 100.0 0.756 0.756 0.000 1 0 no 0.000 0 0 1 18 ASN QB 24 no 100.0 34.2 0.625 1.828 1.203 10 5 no 0.205 0 0 1 18 ASN QD 57 yes 100.0 99.4 1.146 1.153 0.007 5 4 no 0.085 0 0 1 20 MET QG 25 no 100.0 94.5 1.105 1.169 0.064 9 1 no 0.267 0 0 1 21 PHE QB 4 no 100.0 99.6 3.990 4.006 0.016 24 11 no 0.123 0 0 1 21 PHE QD 7 yes 100.0 99.9 38.581 38.617 0.036 19 5 no 0.221 0 0 1 21 PHE QE 8 yes 100.0 98.9 29.264 29.605 0.340 18 2 yes 0.567 0 13 1 22 ARG QB 42 no 89.5 84.5 0.120 0.142 0.022 6 0 no 0.169 0 0 1 22 ARG QG 56 no 68.4 83.0 0.019 0.023 0.004 5 0 no 0.124 0 0 1 23 VAL QG 2 no 100.0 99.0 13.875 14.017 0.142 25 6 no 0.000 0 0 1 24 GLU QB 46 no 78.9 96.7 2.869 2.967 0.098 6 1 no 0.701 0 3 1 25 LEU QB 13 no 26.3 71.8 0.166 0.231 0.065 13 4 no 0.399 0 0 1 25 LEU QD 5 yes 84.2 95.4 0.205 0.215 0.010 20 11 no 0.303 0 0 1 27 ASN QB 19 yes 94.7 85.7 0.348 0.406 0.058 11 4 no 0.792 0 1 1 27 ASN QD 14 yes 100.0 98.3 1.005 1.023 0.018 13 6 no 0.238 0 0 1 28 GLY QA 61 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.197 0 0 1 30 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 31 VAL QG 15 no 100.0 100.0 0.509 0.509 0.000 12 2 no 0.000 0 0 1 36 SER QB 49 no 100.0 4.6 0.001 0.013 0.012 6 2 no 0.217 0 0 1 38 LYS QB 68 no 100.0 87.0 0.067 0.077 0.010 3 0 no 0.682 0 1 1 38 LYS QG 54 no 47.4 9.3 0.141 1.525 1.383 5 0 yes 1.775 9 10 1 39 MET QB 30 no 100.0 93.9 1.617 1.723 0.106 9 4 no 0.291 0 0 1 39 MET QG 17 no 100.0 1.0 0.001 0.060 0.059 12 6 no 0.191 0 0 1 40 ARG QB 37 no 100.0 94.1 0.526 0.558 0.033 7 0 no 0.294 0 0 1 40 ARG QG 67 no 84.2 37.3 0.005 0.015 0.009 3 0 no 0.410 0 0 1 41 LYS QB 66 no 100.0 96.8 0.699 0.722 0.023 3 0 no 0.209 0 0 1 42 ASN QB 29 no 100.0 96.1 0.155 0.162 0.006 9 3 no 0.105 0 0 1 42 ASN QD 63 no 100.0 69.5 0.006 0.009 0.003 4 3 no 0.102 0 0 1 43 TYR QB 21 no 84.2 88.8 0.289 0.326 0.037 10 0 no 0.380 0 0 1 44 ILE QG 41 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.162 0 0 1 45 ARG QB 65 no 57.9 39.5 0.269 0.680 0.412 3 0 yes 1.184 8 10 1 49 GLY QA 40 no 89.5 98.6 2.796 2.834 0.038 6 0 no 0.524 0 2 1 50 ASP QB 9 no 100.0 98.8 5.572 5.641 0.068 18 4 no 0.198 0 0 1 51 LYS QD 60 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.167 0 0 1 51 LYS QG 53 yes 100.0 92.8 0.861 0.928 0.067 5 0 no 0.338 0 0 1 52 VAL QG 3 no 100.0 100.0 1.535 1.535 0.000 25 7 no 0.000 0 0 1 54 VAL QG 6 no 100.0 100.0 5.188 5.188 0.000 19 3 no 0.000 0 0 1 55 GLU QB 27 no 100.0 94.9 0.596 0.627 0.032 9 2 no 0.208 0 0 1 55 GLU QG 18 no 100.0 100.0 0.065 0.065 0.000 11 3 no 0.001 0 0 1 56 LEU QD 33 no 73.7 84.0 3.991 4.749 0.758 8 0 yes 1.857 5 12 1 58 PRO QB 31 no 100.0 96.4 1.299 1.347 0.049 9 5 no 0.307 0 0 1 58 PRO QD 11 no 84.2 93.9 1.097 1.168 0.071 17 6 no 0.572 0 1 1 58 PRO QG 38 no 100.0 96.1 0.838 0.872 0.034 7 3 no 0.262 0 0 1 59 TYR QB 23 no 100.0 89.1 0.079 0.089 0.010 10 1 no 0.107 0 0 1 60 ASP QB 22 no 100.0 99.2 0.751 0.757 0.006 10 1 no 0.093 0 0 1 61 LEU QD 39 no 68.4 70.1 0.592 0.844 0.253 6 0 yes 1.405 2 4 1 62 SER QB 59 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.100 0 0 1 63 LYS QB 32 no 100.0 94.9 0.511 0.539 0.027 8 0 no 0.222 0 0 1 63 LYS QD 64 no 36.8 12.3 0.059 0.485 0.425 3 0 yes 1.502 2 7 1 63 LYS QG 36 no 68.4 71.8 1.021 1.422 0.401 7 0 yes 1.140 2 10 1 64 GLY QA 51 no 78.9 99.6 0.016 0.016 0.000 6 3 no 0.034 0 0 1 65 ARG QB 45 no 100.0 99.3 1.184 1.193 0.009 6 1 no 0.126 0 0 1 65 ARG QG 58 no 78.9 40.2 0.051 0.128 0.077 4 0 yes 1.181 1 1 1 67 VAL QG 16 no 84.2 100.0 0.049 0.049 0.000 12 3 no 0.000 0 0 1 71 ARG QB 72 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.120 0 0 stop_ save_
Contact the webmaster for help, if required. Thursday, March 28, 2024 8:31:27 AM GMT (wattos1)