NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
602369 | 2n2s | 25610 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2s save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 28 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 7.1 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 3.6 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1.744 _Stereo_assign_list.Total_e_high_states 43.247 _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 2 CYS QB 11 no 50.0 28.9 0.245 0.847 0.602 9 1 yes 1.668 4 5 1 3 GLY QA 19 no 100.0 98.1 1.378 1.404 0.027 4 0 no 0.278 0 0 1 6 CYS QB 13 no 100.0 91.6 0.080 0.087 0.007 8 3 no 0.276 0 0 1 8 PRO QB 28 no 100.0 100.0 0.091 0.091 0.000 1 0 no 0.361 0 0 1 8 PRO QD 17 no 100.0 96.8 2.222 2.295 0.073 6 0 no 0.348 0 0 1 8 PRO QG 21 no 100.0 99.2 1.250 1.260 0.010 4 1 no 0.174 0 0 1 9 GLU QB 16 no 95.0 69.5 0.145 0.208 0.063 6 0 no 0.274 0 0 1 9 GLU QG 23 no 80.0 99.6 0.956 0.960 0.004 3 1 no 0.160 0 0 1 10 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 10 PRO QG 20 no 100.0 97.4 3.277 3.366 0.089 4 1 no 0.893 0 2 1 11 ASP QB 22 no 45.0 82.9 0.388 0.467 0.080 3 1 no 0.893 0 2 1 12 CYS QB 8 no 100.0 85.1 1.210 1.423 0.213 10 2 no 0.457 0 0 1 13 TRP QB 9 yes 100.0 99.3 0.350 0.353 0.003 10 3 no 0.141 0 0 1 15 CYS QB 15 no 100.0 97.6 0.089 0.091 0.002 7 2 no 0.491 0 0 1 16 CYS QB 12 yes 100.0 76.2 0.213 0.279 0.066 8 3 no 0.491 0 0 1 17 LEU QD 1 no 100.0 99.5 13.431 13.497 0.066 27 9 no 0.287 0 0 1 18 VAL QG 2 no 100.0 99.2 3.790 3.819 0.029 17 7 no 0.251 0 0 1 19 GLN QB 14 no 95.0 98.5 0.097 0.099 0.002 8 6 no 0.290 0 0 1 19 GLN QE 10 no 100.0 98.8 4.045 4.093 0.048 10 7 no 0.331 0 0 1 19 GLN QG 7 no 100.0 91.5 0.829 0.906 0.077 12 6 no 0.290 0 0 1 20 CYS QB 5 no 100.0 97.0 0.084 0.087 0.003 13 1 no 0.335 0 0 1 22 PRO QD 18 no 100.0 100.0 0.032 0.032 0.000 6 3 no 0.215 0 0 1 22 PRO QG 26 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 24 ILE QG 6 no 100.0 97.9 3.797 3.879 0.082 12 2 no 0.455 0 0 1 25 CYS QB 3 no 100.0 97.0 1.139 1.175 0.035 16 3 no 0.281 0 0 1 27 GLY QA 24 no 100.0 100.0 0.385 0.386 0.000 2 0 no 0.043 0 0 1 29 CYS QB 4 no 100.0 94.9 1.959 2.064 0.105 16 4 no 0.390 0 0 1 30 GLY QA 25 no 20.0 26.8 0.022 0.081 0.059 2 1 no 0.390 0 0 stop_ save_
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