NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
589252 | 2mn6 | 19714 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mn6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 18 _Stereo_assign_list.Swap_count 5 _Stereo_assign_list.Swap_percentage 27.8 _Stereo_assign_list.Deassign_count 16 _Stereo_assign_list.Deassign_percentage 88.9 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 12412.676 _Stereo_assign_list.Total_e_high_states 13119.326 _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 12 LEU QD 18 no 90.0 74.5 0.201 0.270 0.069 32 1 no 0.371 0 0 1 13 LEU QD 12 yes 100.0 5.9 65.297 1105.589 1040.292 51 2 yes 11.294 181 225 1 17 VAL QG 2 no 100.0 0.6 19.209 3031.201 3011.991 98 18 yes 9.756 500 519 1 19 VAL QG 9 no 100.0 90.3 12.632 13.989 1.357 55 9 yes 0.975 0 20 1 20 VAL QG 1 no 100.0 1.5 22.593 1508.145 1485.552 107 32 yes 9.507 292 396 1 21 LEU QD 11 yes 100.0 2.1 27.532 1304.059 1276.527 53 12 yes 9.407 211 228 1 22 LEU QD 10 no 70.0 5.7 0.344 6.053 5.709 55 10 no 0.667 0 4 1 28 LEU QD 5 no 60.0 0.5 3.344 667.938 664.594 80 12 yes 9.527 193 242 1 35 LEU QD 15 yes 100.0 65.6 5.152 7.850 2.698 40 0 yes 1.089 7 34 2 12 LEU QD 13 no 100.0 5.8 84.489 1453.155 1368.666 48 3 yes 12.464 160 160 2 13 LEU QD 16 no 100.0 62.7 22.999 36.680 13.681 39 2 yes 2.242 53 73 2 17 VAL QG 14 no 100.0 85.1 17.907 21.043 3.136 48 6 yes 1.422 20 21 2 19 VAL QG 4 yes 100.0 6.6 101.560 1534.969 1433.410 85 31 yes 9.420 342 421 2 20 VAL QG 6 no 100.0 58.4 7.562 12.937 5.376 79 12 yes 1.523 15 56 2 21 LEU QD 17 yes 100.0 42.7 1.630 3.817 2.187 33 4 yes 1.785 8 20 2 22 LEU QD 3 no 100.0 15.8 297.674 1879.192 1581.518 85 26 yes 9.467 336 347 2 28 LEU QD 7 no 100.0 59.7 14.862 24.881 10.018 62 12 yes 2.041 30 59 2 35 LEU QD 8 no 60.0 0.3 1.662 507.557 505.895 57 0 yes 8.899 179 214 stop_ save_
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