NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
576815 | 2ru7 | 11489 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ru7 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 40 _Stereo_assign_list.Swap_count 20 _Stereo_assign_list.Swap_percentage 50.0 _Stereo_assign_list.Deassign_count 40 _Stereo_assign_list.Deassign_percentage 100.0 _Stereo_assign_list.Model_count 5 _Stereo_assign_list.Total_e_low_states 8033.113 _Stereo_assign_list.Total_e_high_states 8949.905 _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 1 G Q2 2 no 100.0 3.3 13.401 409.107 395.707 26 5 yes 7.271 125 129 1 1 G Q5' 24 yes 100.0 15.1 23.297 154.751 131.454 15 0 yes 7.268 65 75 1 2 G Q2 38 no 100.0 23.5 10.704 45.605 34.902 4 0 yes 5.024 20 20 1 2 G Q5' 14 no 60.0 0.6 1.940 323.963 322.023 20 3 yes 7.440 89 99 1 3 A Q5' 12 yes 100.0 17.0 65.194 384.473 319.279 21 4 yes 7.660 89 103 1 3 A Q6 26 no 100.0 17.2 24.655 143.372 118.717 15 5 yes 5.003 62 73 1 4 G Q2 4 yes 100.0 14.7 52.261 355.158 302.897 24 2 yes 6.357 118 120 1 4 G Q5' 16 no 100.0 4.4 15.463 349.686 334.223 18 2 yes 10.887 72 89 1 5 G Q2 30 no 80.0 2.0 2.845 144.860 142.015 12 0 yes 6.396 60 60 1 5 G Q5' 18 no 60.0 0.1 0.487 352.350 351.863 18 4 yes 8.096 75 89 1 6 A Q5' 34 no 100.0 36.6 28.754 78.502 49.748 7 1 yes 5.573 29 33 1 7 G Q2 8 yes 100.0 7.8 29.174 371.971 342.797 24 5 yes 5.868 115 120 1 7 G Q5' 28 no 100.0 5.1 4.984 97.502 92.518 14 0 yes 4.531 55 66 1 8 G Q2 40 yes 100.0 4.0 2.026 50.739 48.713 3 0 yes 5.564 15 15 1 8 G Q5' 6 yes 100.0 16.6 47.070 283.860 236.790 24 3 yes 7.063 108 120 1 9 A Q5' 22 yes 100.0 28.1 66.192 235.847 169.655 16 1 yes 5.970 66 80 1 9 A Q6 10 yes 100.0 0.5 1.259 244.797 243.538 23 7 yes 5.623 90 115 1 11 G Q2 37 no 100.0 25.0 6.976 27.872 20.896 4 0 yes 3.898 20 20 1 11 G Q5' 20 no 100.0 11.6 26.291 226.940 200.649 17 1 yes 6.999 68 85 1 12 A Q5' 32 yes 100.0 14.3 37.184 259.695 222.511 11 1 yes 9.002 52 53 2 1 G Q2 1 no 100.0 3.9 15.979 409.540 393.561 26 5 yes 6.819 125 129 2 1 G Q5' 23 yes 100.0 13.8 20.995 152.396 131.401 15 0 yes 7.575 66 73 2 2 G Q2 36 no 100.0 24.9 10.845 43.571 32.726 4 0 yes 4.306 20 20 2 2 G Q5' 13 yes 100.0 1.5 5.629 369.881 364.252 20 3 yes 8.959 92 100 2 3 A Q5' 11 yes 100.0 18.7 70.806 378.496 307.690 21 4 yes 7.254 87 103 2 3 A Q6 25 no 100.0 17.0 23.485 137.762 114.277 15 5 yes 4.708 62 73 2 4 G Q2 3 yes 100.0 15.2 53.305 350.112 296.808 24 2 yes 6.165 115 119 2 4 G Q5' 15 no 100.0 5.0 14.989 301.645 286.656 18 2 yes 11.029 67 89 2 5 G Q2 29 no 100.0 3.2 4.819 150.716 145.896 12 0 yes 6.475 60 60 2 5 G Q5' 17 yes 80.0 0.8 2.529 335.557 333.028 18 4 yes 7.727 79 87 2 6 A Q5' 33 no 100.0 33.4 28.611 85.593 56.982 7 1 yes 6.162 29 31 2 7 G Q2 7 yes 100.0 8.0 28.981 362.224 333.243 24 5 yes 5.993 115 120 2 7 G Q5' 27 no 100.0 5.8 6.268 108.488 102.219 14 0 yes 4.551 55 67 2 8 G Q2 39 yes 100.0 5.4 2.661 49.724 47.063 3 0 yes 5.510 15 15 2 8 G Q5' 5 yes 100.0 14.8 41.627 280.913 239.286 24 3 yes 6.888 107 118 2 9 A Q5' 21 yes 100.0 29.5 60.587 205.271 144.684 16 1 yes 5.828 66 80 2 9 A Q6 9 yes 100.0 0.7 1.586 237.151 235.565 23 7 yes 5.530 90 115 2 11 G Q2 35 no 100.0 29.2 8.119 27.759 19.640 4 0 yes 3.361 20 20 2 11 G Q5' 19 no 100.0 12.5 24.782 197.537 172.756 17 1 yes 6.840 68 85 2 12 A Q5' 31 yes 100.0 13.4 30.037 224.521 194.483 11 1 yes 8.511 51 52 stop_ save_
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