NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
395381 | 1rqm | 5241 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rqm save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 88 _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 7.574 _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 MET QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 5 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0 1 7 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.031 0 0 1 9 ASN QB 70 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.116 0 0 1 10 PHE QB 49 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0 1 15 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 GLY QA 87 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.181 0 0 1 17 ASP QB 74 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.122 0 0 1 19 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 20 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 21 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 22 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 ASP QB 47 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.254 0 0 1 24 PHE QB 6 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.056 0 0 1 25 TRP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 28 TRP QB 45 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.128 0 0 1 29 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0 1 31 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 31 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0 1 33 ARG QB 31 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.165 0 0 1 33 ARG QD 55 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.165 0 0 1 35 MET QB 12 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.056 0 0 1 35 MET QG 27 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.073 0 0 1 37 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 38 VAL QG 14 no 60.0 100.0 0.173 0.173 0.000 13 3 no 0.000 0 0 1 39 LEU QB 68 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.116 0 0 1 39 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 40 GLU QB 67 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.130 0 0 1 42 PHE QB 15 no 100.0 99.8 0.111 0.111 0.000 13 4 no 0.068 0 0 1 44 GLU QG 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.142 0 0 1 46 HIS QB 8 no 100.0 0.0 0.000 0.015 0.015 16 8 no 0.239 0 0 1 49 LYS QB 25 no 100.0 99.6 0.297 0.298 0.001 8 0 no 0.086 0 0 1 50 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 52 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 54 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 55 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 ASN QB 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0 1 57 VAL QG 3 no 100.0 100.0 2.864 2.864 0.000 22 4 no 0.000 0 0 1 58 ASP QB 42 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.198 0 0 1 59 GLU QB 35 no 100.0 99.6 1.576 1.583 0.007 7 0 no 0.195 0 0 1 60 ASN QB 54 no 100.0 0.0 0.000 0.008 0.008 6 4 no 0.233 0 0 1 61 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 PRO QD 30 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.096 0 0 1 62 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0 1 62 GLU QG 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.168 0 0 1 66 GLN QB 34 no 100.0 96.5 0.082 0.085 0.003 7 0 no 0.083 0 0 1 67 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0 1 68 GLY QA 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0 1 70 MET QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0 1 70 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 75 LEU QB 21 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.077 0 0 1 75 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 77 LEU QB 61 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.146 0 0 1 78 PHE QB 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0 1 79 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0 1 80 GLY QA 72 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.122 0 0 1 81 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 GLU QB 77 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.214 0 0 1 83 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 84 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 85 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 85 LYS QE 19 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0 1 86 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 86 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 87 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0 1 89 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 90 TYR QB 20 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.059 0 0 1 91 GLN QB 13 no 100.0 0.0 0.000 0.005 0.005 14 8 no 0.121 0 0 1 92 PRO QD 7 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 93 LYS QB 36 no 100.0 98.7 0.666 0.675 0.009 7 1 no 0.248 0 0 1 94 GLU QG 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.124 0 0 1 95 GLN QB 51 no 100.0 0.0 0.000 0.016 0.016 6 4 no 0.215 0 0 1 96 LEU QB 9 no 100.0 98.5 1.571 1.595 0.024 14 0 no 0.157 0 0 1 96 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 40 28 no 0.000 0 0 1 97 GLU QB 16 no 100.0 0.0 0.000 0.009 0.009 12 4 no 0.205 0 0 1 99 GLN QB 28 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.130 0 0 1 100 LEU QB 11 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.206 0 0 1 100 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 102 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.034 0 0 1 103 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0 1 104 LEU QB 22 no 100.0 0.0 0.000 0.020 0.020 8 0 no 0.176 0 0 1 104 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 32 20 no 0.000 0 0 1 105 GLN QB 37 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.123 0 0 stop_ save_
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