NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
377683 | 1gea | 4916 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gea save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 16 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 6.3 _Stereo_assign_list.Deassign_count 5 _Stereo_assign_list.Deassign_percentage 31.3 _Stereo_assign_list.Model_count 25 _Stereo_assign_list.Total_e_low_states 3.445 _Stereo_assign_list.Total_e_high_states 9.587 _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 ASP QB 3 no 100.0 82.1 1.981 2.413 0.432 16 4 yes 0.782 0 24 1 5 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 PHE QB 7 no 100.0 40.4 0.608 1.505 0.897 12 4 yes 1.380 10 26 1 9 SER QB 2 no 28.0 80.8 0.024 0.030 0.006 19 0 no 0.284 0 0 1 10 TYR QB 4 no 100.0 57.4 1.932 3.364 1.432 15 4 yes 0.976 0 50 1 11 SER QB 1 no 52.0 15.7 0.027 0.172 0.145 30 8 no 0.514 0 1 1 13 TYR QB 11 no 92.0 64.6 0.000 0.000 0.000 5 0 no 0.035 0 0 1 14 ARG QB 6 no 100.0 99.3 0.454 0.458 0.003 12 4 no 0.091 0 0 1 14 ARG QG 10 no 96.0 38.1 0.057 0.150 0.093 5 0 yes 1.491 1 1 1 15 LYS QB 13 no 88.0 97.4 0.011 0.012 0.000 4 0 no 0.068 0 0 1 15 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 16 GLN QB 9 no 20.0 67.3 0.002 0.003 0.001 6 0 no 0.047 0 0 1 17 MET QB 8 no 92.0 86.7 0.036 0.042 0.006 9 0 no 0.302 0 0 1 19 VAL QG 5 yes 100.0 68.3 0.927 1.357 0.430 13 2 yes 0.612 0 21 1 20 LYS QB 12 no 96.0 100.0 0.034 0.034 0.000 4 0 no 0.007 0 0 1 20 LYS QG 14 no 68.0 100.0 0.048 0.048 0.000 4 2 no 0.000 0 0 stop_ save_
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