NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
472275 | 2rqu | 11082 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqu save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 22 _Stereo_assign_list.Swap_count 5 _Stereo_assign_list.Swap_percentage 22.7 _Stereo_assign_list.Deassign_count 7 _Stereo_assign_list.Deassign_percentage 31.8 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 7.432 _Stereo_assign_list.Total_e_high_states 172.427 _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 VAL QG 3 no 100.0 99.8 18.072 18.101 0.029 105 11 no 0.098 0 0 1 7 ILE QG 13 yes 100.0 99.7 1.089 1.092 0.003 6 0 no 0.085 0 0 1 18 LEU QD 1 no 100.0 99.8 13.365 13.394 0.029 120 2 no 0.370 0 0 1 21 ILE QG 19 no 50.0 38.6 0.228 0.591 0.363 3 0 yes 1.154 9 10 1 25 VAL QG 7 no 100.0 99.9 14.266 14.278 0.012 84 0 no 0.199 0 0 1 26 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 27 ILE QG 12 no 100.0 96.3 1.962 2.038 0.075 6 0 no 0.315 0 0 1 28 VAL QG 4 no 100.0 100.0 19.193 19.197 0.004 102 9 no 0.101 0 0 1 38 ILE QG 17 yes 100.0 90.2 0.627 0.695 0.068 4 0 no 0.935 0 2 1 41 ILE QG 20 yes 95.0 63.5 1.028 1.618 0.590 3 1 yes 1.604 3 8 1 50 VAL QG 2 no 100.0 100.0 33.947 33.956 0.009 108 0 no 0.153 0 0 1 53 VAL QG 6 no 100.0 99.8 26.463 26.510 0.048 87 10 no 0.250 0 0 1 54 SER QB 16 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.415 0 0 1 56 VAL QG 5 no 100.0 99.7 22.326 22.397 0.071 96 15 no 0.243 0 0 1 58 ILE QG 11 yes 90.0 49.7 0.574 1.154 0.580 10 3 yes 1.113 3 15 1 59 LEU QD 8 no 100.0 98.3 2.166 2.204 0.037 54 0 no 0.249 0 0 1 60 SER QB 18 no 55.0 22.1 0.149 0.675 0.526 3 0 yes 1.329 3 9 2 2 ILE QG 21 no 95.0 41.1 0.062 0.152 0.090 2 0 no 0.663 0 3 2 3 ILE QG 15 yes 100.0 89.9 0.765 0.851 0.086 4 0 no 0.459 0 0 2 4 SER QB 10 no 80.0 81.5 5.627 6.904 1.277 10 0 yes 1.594 5 30 2 10 SER QB 14 no 60.0 55.2 1.292 2.340 1.048 5 0 yes 1.726 6 15 2 11 SER QB 9 no 65.0 41.8 1.783 4.269 2.486 11 0 yes 1.780 33 61 stop_ save_
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