NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
649824 | 6vgt | 30710 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6vgt save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 19 _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 0.981 _Stereo_assign_list.Total_e_high_states 9.061 _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 PRO QB 15 no 70.0 21.0 0.081 0.385 0.304 5 3 no 0.482 0 0 1 3 PRO QD 19 no 70.0 19.4 0.073 0.377 0.304 3 3 no 0.482 0 0 1 4 VAL QG 10 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.143 0 0 1 5 CYS QB 9 no 85.0 12.4 0.002 0.015 0.013 6 0 no 0.357 0 0 1 7 VAL QG 3 no 90.0 94.4 0.038 0.040 0.002 9 0 no 0.230 0 0 1 18 CYS QB 8 no 0.0 0.0 0.000 0.021 0.021 6 0 no 0.278 0 0 1 19 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 TRP QB 1 no 85.0 97.2 0.955 0.983 0.028 12 0 no 0.582 0 1 1 21 VAL QG 14 no 5.0 0.0 0.000 0.060 0.060 5 0 no 0.448 0 0 1 25 ILE QG 17 no 100.0 0.0 0.000 0.013 0.013 3 0 no 0.348 0 0 1 29 VAL QG 13 no 40.0 85.2 0.221 0.259 0.038 5 0 no 0.213 0 0 1 31 VAL QG 12 no 5.0 20.9 0.007 0.035 0.028 5 0 no 0.208 0 0 1 32 VAL QG 2 no 95.0 90.9 0.366 0.403 0.037 11 2 no 0.239 0 0 1 33 VAL QG 6 no 100.0 99.1 4.212 4.252 0.040 7 1 no 0.350 0 0 1 35 LEU QB 4 no 75.0 97.6 0.504 0.516 0.012 7 0 no 0.278 0 0 1 35 LEU QD 11 no 75.0 85.5 0.375 0.439 0.064 5 0 no 0.503 0 1 1 36 LYS QE 18 no 100.0 0.0 0.000 0.001 0.001 3 2 no 0.087 0 0 1 37 HIS QB 5 no 100.0 99.7 1.245 1.249 0.004 7 1 no 0.225 0 0 1 38 CYS QB 7 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.162 0 0 stop_ save_
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