NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
430340 | 2jo5 | 15392 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jo5 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 44 _Stereo_assign_list.Swap_count 15 _Stereo_assign_list.Swap_percentage 34.1 _Stereo_assign_list.Deassign_count 44 _Stereo_assign_list.Deassign_percentage 100.0 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 1051.494 _Stereo_assign_list.Total_e_high_states 1758.458 _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 LYS QB 20 no 100.0 12.6 3.636 28.847 25.211 10 0 yes 3.300 53 93 1 9 ILE QG 19 yes 100.0 15.1 5.064 33.638 28.574 10 0 yes 3.457 64 71 1 10 LYS QB 8 no 100.0 28.5 15.609 54.750 39.141 13 0 yes 3.419 76 124 1 12 ILE QG 28 no 50.0 5.1 1.780 34.842 33.062 7 0 yes 3.602 50 62 1 15 ILE QG 24 yes 90.0 19.3 3.266 16.962 13.695 9 0 yes 3.399 34 67 1 16 ILE QG 12 no 80.0 25.6 12.587 49.078 36.491 12 0 yes 3.802 59 83 1 17 LYS QB 4 yes 100.0 7.0 3.322 47.434 44.111 15 2 yes 3.288 92 133 1 17 LYS QG 32 no 100.0 23.1 5.026 21.733 16.707 7 2 yes 2.511 35 49 1 19 GLY QA 44 yes 100.0 22.8 2.406 10.546 8.140 1 0 yes 3.001 10 10 1 21 PHE QD 40 no 100.0 89.1 51.679 58.009 6.330 2 0 yes 2.242 19 20 1 21 PHE QE 36 no 100.0 92.4 75.341 81.514 6.173 4 0 yes 1.886 20 28 2 3 LYS QB 18 no 90.0 11.9 3.333 28.089 24.756 10 0 yes 3.254 55 94 2 9 ILE QG 17 yes 100.0 16.9 5.454 32.276 26.823 10 0 yes 3.103 64 70 2 10 LYS QB 7 no 100.0 30.3 17.715 58.467 40.752 13 0 yes 3.466 67 121 2 12 ILE QG 27 no 60.0 15.0 6.272 41.915 35.643 7 0 yes 3.637 48 57 2 15 ILE QG 23 no 60.0 10.0 2.054 20.620 18.566 9 0 yes 3.038 42 69 2 16 ILE QG 11 no 90.0 27.8 14.498 52.107 37.609 12 0 yes 3.772 61 84 2 17 LYS QB 3 yes 100.0 6.9 3.315 47.845 44.530 15 2 yes 3.222 88 137 2 17 LYS QG 31 no 100.0 25.2 5.588 22.137 16.549 7 2 yes 2.499 35 47 2 19 GLY QA 43 yes 100.0 23.5 2.453 10.426 7.973 1 0 yes 2.971 10 10 2 21 PHE QD 39 no 100.0 89.9 50.930 56.667 5.737 2 0 yes 2.305 17 20 2 21 PHE QE 35 no 100.0 92.5 73.289 79.195 5.906 4 0 yes 1.864 20 28 3 3 LYS QB 16 no 100.0 14.0 4.167 29.837 25.670 10 0 yes 3.233 55 95 3 9 ILE QG 15 yes 100.0 12.9 4.883 37.712 32.829 10 0 yes 3.742 61 72 3 10 LYS QB 6 no 100.0 27.1 15.054 55.631 40.577 13 0 yes 3.391 78 120 3 12 ILE QG 26 no 70.0 14.2 5.366 37.764 32.398 7 0 yes 3.687 52 63 3 15 ILE QG 22 yes 90.0 17.7 3.009 17.044 14.035 9 0 yes 3.654 35 69 3 16 ILE QG 10 no 80.0 24.1 11.787 48.955 37.168 12 0 yes 3.853 58 81 3 17 LYS QB 2 yes 100.0 7.7 3.424 44.650 41.226 15 2 yes 3.201 91 133 3 17 LYS QG 30 no 100.0 24.0 5.369 22.350 16.982 7 2 yes 2.489 35 52 3 19 GLY QA 42 yes 100.0 22.3 2.346 10.497 8.151 1 0 yes 3.037 10 10 3 21 PHE QD 38 no 100.0 89.6 51.678 57.700 6.023 2 0 yes 2.237 18 20 3 21 PHE QE 34 no 100.0 92.5 74.979 81.063 6.084 4 0 yes 1.836 21 27 4 3 LYS QB 14 no 100.0 12.1 3.362 27.682 24.320 10 0 yes 3.280 56 94 4 9 ILE QG 13 yes 100.0 16.5 5.377 32.650 27.273 10 0 yes 3.330 63 70 4 10 LYS QB 5 no 100.0 27.7 15.959 57.662 41.703 13 0 yes 3.450 75 119 4 12 ILE QG 25 no 80.0 25.5 10.184 39.868 29.684 7 0 yes 3.602 49 61 4 15 ILE QG 21 yes 90.0 19.7 3.289 16.715 13.427 9 0 yes 3.166 32 69 4 16 ILE QG 9 no 100.0 27.7 14.483 52.263 37.780 12 0 yes 3.798 60 84 4 17 LYS QB 1 yes 100.0 5.3 2.422 45.552 43.130 15 2 yes 3.263 88 133 4 17 LYS QG 29 no 100.0 23.8 5.374 22.574 17.200 7 2 yes 2.515 36 51 4 19 GLY QA 41 yes 100.0 23.2 2.442 10.545 8.103 1 0 yes 2.959 10 10 4 21 PHE QD 37 no 90.0 78.7 40.883 51.957 11.073 2 0 yes 5.381 18 20 4 21 PHE QE 33 no 90.0 79.9 56.511 70.688 14.177 4 0 yes 6.070 23 29 stop_ save_
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