NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
646873 | 6qwr | 34365 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qwr save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 39 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 2.6 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 5.1 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.619 _Stereo_assign_list.Total_e_high_states 25.870 _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 13 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 ASN QB 39 no 100.0 100.0 0.607 0.607 0.000 1 0 no 0.000 0 0 1 59 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 VAL QG 3 no 100.0 99.2 1.759 1.772 0.013 9 3 no 0.230 0 0 1 78 ARG QB 14 no 100.0 100.0 1.621 1.622 0.001 3 0 no 0.086 0 0 1 80 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 GLN QB 10 yes 85.0 94.5 1.418 1.500 0.082 5 0 no 0.976 0 3 1 83 GLY QA 4 no 100.0 99.8 2.188 2.192 0.004 9 4 no 0.101 0 0 1 85 LYS QD 34 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.203 0 0 1 89 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 VAL QG 1 no 45.0 60.7 0.396 0.653 0.256 19 4 yes 1.423 4 14 1 103 LEU QB 13 no 95.0 92.4 0.486 0.526 0.040 4 0 no 0.791 0 1 1 105 LEU QB 9 no 100.0 99.2 1.184 1.193 0.009 6 3 no 0.230 0 0 1 117 PRO QB 6 no 100.0 99.9 2.149 2.151 0.002 7 0 no 0.124 0 0 1 119 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 125 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0 1 131 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 133 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 137 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0 1 140 ASP QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 151 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 154 ARG QB 11 no 100.0 99.6 3.238 3.250 0.012 5 1 no 0.174 0 0 1 154 ARG QD 38 no 100.0 0.0 0.000 0.060 0.060 2 2 no 0.000 0 0 1 156 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 162 MET QB 8 no 95.0 89.7 0.872 0.972 0.100 6 2 yes 1.047 1 3 1 164 ASN QB 2 no 95.0 99.6 5.040 5.060 0.020 9 1 no 0.440 0 0 1 164 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 167 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 168 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0 1 168 ARG QD 22 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.206 0 0 1 169 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 173 LYS QB 7 no 100.0 100.0 1.509 1.509 0.000 6 0 no 0.021 0 0 1 180 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 182 PRO QB 19 no 20.0 100.0 0.016 0.016 0.000 2 0 no 0.000 0 0 1 184 PRO QB 5 no 100.0 99.6 2.767 2.778 0.011 8 0 no 0.196 0 0 1 184 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 186 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 193 PRO QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 195 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.088 0 0 stop_ save_
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