NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
451989 | 2rq1 | 11065 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rq1 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 114 _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 0.020 _Stereo_assign_list.Total_e_high_states 150.092 _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 MET QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 PRO QD 36 no 100.0 100.0 0.403 0.403 0.000 6 0 no 0.001 0 0 1 8 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 9 LEU QD 30 no 100.0 100.0 4.704 4.704 0.000 8 2 no 0.013 0 0 1 13 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 16 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 TYR QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 18 LEU QD 11 no 100.0 100.0 4.155 4.155 0.000 17 3 no 0.017 0 0 1 19 CYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LEU QD 13 no 100.0 100.0 7.857 7.857 0.000 15 0 no 0.000 0 0 1 21 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 22 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.017 0 0 1 23 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 25 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.004 0 0 1 27 VAL QG 7 no 100.0 100.0 8.584 8.584 0.000 21 0 no 0.008 0 0 1 29 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 30 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 31 LEU QD 8 no 100.0 100.0 7.001 7.001 0.000 19 4 no 0.009 0 0 1 32 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 CYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 1 34 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 38 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 38 LEU QD 12 no 100.0 100.0 2.638 2.638 0.000 16 2 no 0.012 0 0 1 40 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 LEU QD 17 no 100.0 100.0 7.862 7.862 0.000 13 2 no 0.002 0 0 1 41 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 41 LEU QD 4 no 100.0 100.0 10.543 10.543 0.000 33 9 no 0.012 0 0 1 42 GLY QA 20 no 100.0 100.0 2.334 2.334 0.000 11 5 no 0.011 0 0 1 43 SER QB 66 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 44 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 47 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 49 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 50 LEU QB 22 no 100.0 99.7 1.851 1.857 0.006 10 3 no 0.092 0 0 1 50 LEU QD 9 no 100.0 99.8 1.781 1.785 0.004 18 3 no 0.066 0 0 1 53 TYR QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 55 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 PRO QG 100 no 65.0 100.0 0.144 0.144 0.000 2 0 no 0.000 0 0 1 56 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 LEU QB 24 no 100.0 100.0 1.230 1.230 0.000 9 1 no 0.001 0 0 1 57 LEU QD 23 no 100.0 100.0 2.628 2.628 0.000 9 1 no 0.009 0 0 1 58 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 GLY QA 43 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.078 0 0 1 60 VAL QG 19 no 95.0 99.8 0.346 0.347 0.001 12 4 no 0.078 0 0 1 61 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 VAL QG 3 no 100.0 100.0 4.018 4.018 0.000 33 5 no 0.027 0 0 1 64 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 65 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 66 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 67 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 68 LEU QD 5 no 100.0 100.0 4.907 4.907 0.000 32 16 no 0.027 0 0 1 70 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 70 PRO QG 25 no 100.0 100.0 1.768 1.768 0.000 9 2 no 0.001 0 0 1 71 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 GLN QG 14 no 100.0 100.0 2.488 2.488 0.000 14 4 no 0.013 0 0 1 74 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 75 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 75 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0 1 76 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 LEU QD 1 no 100.0 100.0 18.905 18.905 0.000 42 11 no 0.028 0 0 1 77 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 GLU QB 80 no 100.0 100.0 0.594 0.594 0.000 3 0 no 0.000 0 0 1 78 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 80 VAL QG 2 no 100.0 100.0 13.631 13.631 0.000 34 11 no 0.006 0 0 1 81 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 LEU QD 10 no 100.0 100.0 10.517 10.517 0.000 17 0 no 0.013 0 0 1 84 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 85 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 85 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 90 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0 1 92 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0 1 94 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 94 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 97 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0 1 97 LEU QD 18 no 100.0 100.0 5.085 5.085 0.000 12 2 no 0.015 0 0 1 98 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0 1 99 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 100 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 100 LEU QD 6 no 100.0 100.0 20.901 20.901 0.000 24 7 no 0.018 0 0 1 101 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 102 ASN QB 26 no 100.0 99.9 0.954 0.955 0.001 9 4 no 0.040 0 0 1 102 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 104 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 104 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 105 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 106 LEU QD 16 no 100.0 99.7 2.244 2.250 0.006 13 1 no 0.084 0 0 1 108 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 108 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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