NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
564050 | 2lqb | 18301 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqb save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 47 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.233 _Stereo_assign_list.Total_e_high_states 64.581 _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 6 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0 1 8 VAL QG 39 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.504 0 1 1 9 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0 1 10 LYS QB 15 no 100.0 99.3 1.454 1.465 0.010 8 0 no 0.324 0 0 1 11 LEU QB 11 no 100.0 100.0 2.510 2.510 0.000 10 0 no 0.049 0 0 1 11 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 ARG QB 37 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.418 0 0 1 13 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.051 0 0 1 14 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0 1 21 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0 1 22 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 23 SER QB 35 no 100.0 100.0 0.522 0.522 0.000 4 0 no 0.059 0 0 1 26 GLU QB 12 no 100.0 100.0 3.726 3.726 0.000 9 0 no 0.029 0 0 1 27 GLY QA 16 no 100.0 100.0 1.978 1.978 0.000 8 2 no 0.006 0 0 1 28 LYS QB 41 no 100.0 99.8 1.063 1.064 0.002 3 0 no 0.132 0 0 1 28 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0 1 31 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 LYS QG 34 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.322 0 0 1 32 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 GLY QA 4 no 100.0 99.7 0.498 0.499 0.001 14 4 no 0.109 0 0 1 35 VAL QG 9 no 100.0 99.9 4.966 4.970 0.004 10 0 no 0.119 0 0 1 36 VAL QG 19 no 100.0 99.9 22.470 22.495 0.026 7 0 no 0.208 0 0 1 37 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0 1 39 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 44 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 45 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 GLU QB 14 no 100.0 99.7 2.491 2.500 0.009 8 0 no 0.121 0 0 1 46 GLU QG 8 no 100.0 100.0 3.529 3.529 0.000 10 0 no 0.058 0 0 1 48 VAL QG 29 no 100.0 99.8 1.662 1.664 0.003 4 0 no 0.159 0 0 1 51 TYR QB 2 no 100.0 100.0 2.744 2.746 0.001 16 2 no 0.068 0 0 1 54 TYR QB 28 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.293 0 0 1 55 LEU QB 1 no 100.0 99.8 3.359 3.364 0.006 17 4 no 0.148 0 0 1 57 GLN QB 7 no 100.0 100.0 4.318 4.319 0.001 12 5 no 0.037 0 0 1 58 PRO QD 6 no 100.0 100.0 1.613 1.614 0.001 12 3 no 0.037 0 0 1 59 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 ASP QB 3 no 100.0 99.9 2.460 2.461 0.001 15 2 no 0.051 0 0 1 61 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 61 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0 1 64 HIS QB 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0 1 66 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 ASP QB 26 no 100.0 100.0 0.226 0.226 0.000 5 0 no 0.005 0 0 1 68 MET QG 42 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.174 0 0 1 70 PHE QB 13 no 100.0 99.7 1.130 1.133 0.003 8 0 no 0.139 0 0 1 71 GLU QB 25 no 100.0 94.4 1.630 1.727 0.097 5 0 no 0.468 0 0 stop_ save_
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