NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
397691 | 1t1k | 1344 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1t1k save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 13 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 15.4 _Stereo_assign_list.Deassign_count 5 _Stereo_assign_list.Deassign_percentage 38.5 _Stereo_assign_list.Model_count 15 _Stereo_assign_list.Total_e_low_states 234.352 _Stereo_assign_list.Total_e_high_states 246.445 _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 4 GLU QB 4 yes 100.0 4.3 4.280 99.984 95.704 13 7 yes 6.080 54 60 1 5 GLN QG 11 no 60.0 11.2 0.309 2.762 2.453 5 0 yes 1.946 15 23 2 2 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 3 ASN QB 10 no 80.0 93.9 0.041 0.043 0.003 5 0 no 0.140 0 0 2 6 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 10 ASP QB 9 no 86.7 100.0 0.058 0.058 0.000 6 1 no 0.000 0 0 2 11 LEU QD 3 no 100.0 89.7 4.208 4.689 0.481 14 5 yes 0.796 0 12 2 15 LEU QD 1 no 60.0 0.6 0.595 106.412 105.817 17 3 yes 6.757 75 75 2 16 TYR QB 7 no 100.0 99.4 0.199 0.200 0.001 7 0 no 0.060 0 0 2 17 LEU QD 5 no 100.0 100.0 0.021 0.021 0.000 10 0 no 0.000 0 0 2 18 VAL QG 2 no 100.0 100.0 0.924 0.924 0.000 15 0 no 0.000 0 0 2 19 CYS QB 6 yes 100.0 4.6 1.436 31.328 29.892 9 0 yes 4.836 30 30 2 22 ARG QB 13 no 86.7 97.9 0.023 0.024 0.000 2 0 no 0.070 0 0 stop_ save_
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