NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
469487 | 1agg | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1agg save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 41 _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 24 _Stereo_assign_list.Total_e_low_states 0.981 _Stereo_assign_list.Total_e_high_states 14.179 _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 1 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 2 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 ASN QB 39 no 83.3 86.9 0.376 0.432 0.057 2 0 no 0.449 0 0 1 4 CYS QB 10 no 100.0 96.3 0.879 0.913 0.034 7 1 no 0.231 0 0 1 5 ILE QG 12 no 79.2 94.1 0.995 1.058 0.063 6 0 no 0.301 0 0 1 7 GLU QB 7 no 45.8 88.7 0.014 0.016 0.002 8 4 no 0.135 0 0 1 8 ASP QB 11 no 0.0 0.0 0.000 0.070 0.070 6 0 no 0.396 0 0 1 9 TYR QB 21 no 45.8 100.0 0.027 0.027 0.000 3 0 no 0.000 0 0 1 10 GLY QA 6 no 66.7 87.5 0.583 0.667 0.084 8 4 no 0.375 0 0 1 11 LYS QB 38 no 0.0 0.0 0.000 0.065 0.065 2 0 no 0.293 0 0 1 12 CYS QB 4 no 95.8 0.4 0.000 0.005 0.005 9 3 no 0.119 0 0 1 15 GLY QA 37 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.036 0 0 1 16 GLY QA 17 no 100.0 98.1 1.844 1.879 0.036 5 0 no 0.241 0 0 1 18 LYS QB 36 no 100.0 0.0 0.000 0.038 0.038 2 0 no 0.234 0 0 1 19 CYS QB 1 no 100.0 97.4 1.280 1.314 0.034 13 5 no 0.440 0 0 1 20 CYS QB 9 no 100.0 98.5 1.231 1.250 0.019 7 1 no 0.252 0 0 1 21 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 GLY QA 34 no 100.0 40.7 0.019 0.046 0.027 2 0 no 0.213 0 0 1 23 ARG QB 20 no 54.2 18.7 0.002 0.012 0.010 4 4 no 0.440 0 0 1 24 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0 1 24 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0 1 25 CYS QB 3 no 70.8 33.2 0.018 0.055 0.037 9 3 no 0.240 0 0 1 26 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 CYS QB 5 no 100.0 92.3 0.941 1.020 0.079 8 4 no 0.371 0 0 1 28 SER QB 15 no 100.0 98.7 0.924 0.936 0.012 6 4 no 0.126 0 0 1 29 MET QB 30 no 0.0 0.0 0.000 0.024 0.024 2 0 no 0.226 0 0 1 31 GLY QA 14 no 100.0 100.0 3.206 3.206 0.000 6 4 no 0.034 0 0 1 33 ASN QB 13 no 0.0 0.0 0.000 0.006 0.006 6 4 no 0.117 0 0 1 34 CYS QB 16 no 83.3 82.3 0.314 0.381 0.068 5 0 no 0.323 0 0 1 35 GLU QB 19 no 95.8 88.9 0.050 0.057 0.006 4 0 no 0.358 0 0 1 36 CYS QB 2 no 37.5 49.8 0.170 0.342 0.172 9 1 no 0.430 0 0 1 38 PRO QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 PRO QD 8 no 95.8 92.1 0.318 0.346 0.027 7 0 no 0.328 0 0 1 38 PRO QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 MET QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 GLU QB 25 no 20.8 50.6 0.006 0.012 0.006 2 0 no 0.169 0 0 1 45 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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