NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
620456 | 5nam | 34108 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5nam save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 32 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 3.1 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 6.3 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 34.451 _Stereo_assign_list.Total_e_high_states 128.502 _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 5 SER QB 10 no 100.0 99.7 1.526 1.531 0.005 3 0 no 0.153 0 0 1 9 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 12 ILE QG 31 no 100.0 96.4 1.209 1.254 0.045 1 0 no 0.243 0 0 1 13 GLY QA 9 no 100.0 99.8 0.847 0.849 0.002 3 0 no 0.107 0 0 1 14 VAL QG 8 no 100.0 99.9 0.743 0.743 0.001 3 0 no 0.031 0 0 1 16 VAL QG 19 no 100.0 100.0 3.859 3.859 0.000 2 0 no 0.000 0 0 1 17 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 17 LEU QD 29 no 100.0 99.9 1.677 1.679 0.001 1 0 no 0.073 0 0 1 18 SER QB 28 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 19 VAL QG 18 no 100.0 100.0 4.867 4.868 0.000 2 0 no 0.015 0 0 1 20 LEU QB 17 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.104 0 0 1 21 VAL QG 7 no 100.0 99.9 6.790 6.794 0.004 3 0 no 0.054 0 0 1 22 VAL QG 4 yes 100.0 35.1 10.409 29.661 19.252 4 0 yes 3.601 20 40 1 23 SER QB 6 no 30.0 84.0 0.005 0.006 0.001 3 0 no 0.077 0 0 1 24 VAL QG 27 no 100.0 100.0 0.766 0.766 0.000 1 0 no 0.000 0 0 1 25 VAL QG 3 no 100.0 99.3 8.840 8.907 0.066 4 0 no 0.272 0 0 1 27 VAL QG 2 no 100.0 99.8 9.742 9.759 0.016 5 0 no 0.165 0 0 1 28 LEU QB 16 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.094 0 0 1 28 LEU QD 5 no 100.0 100.0 11.310 11.311 0.001 3 0 no 0.032 0 0 1 29 VAL QG 1 no 100.0 62.9 25.474 40.522 15.048 6 0 yes 3.883 10 10 1 30 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 34 PHE QB 15 no 100.0 99.6 0.000 0.000 0.000 2 0 no 0.033 0 0 1 35 HIS QB 14 no 90.0 100.0 0.235 0.235 0.000 2 0 no 0.000 0 0 1 36 LEU QB 13 no 90.0 100.0 0.020 0.020 0.000 2 0 no 0.006 0 0 1 36 LEU QD 12 no 90.0 100.0 2.538 2.538 0.000 2 0 no 0.000 0 0 1 37 MET QB 11 no 100.0 100.0 0.215 0.215 0.000 2 0 no 0.008 0 0 1 37 MET QG 25 no 100.0 100.0 1.003 1.003 0.000 1 0 no 0.000 0 0 1 38 LEU QD 24 no 70.0 100.0 0.181 0.181 0.000 1 0 no 0.022 0 0 1 39 LEU QB 23 no 100.0 100.0 0.623 0.623 0.000 1 0 no 0.000 0 0 1 41 GLY QA 22 no 100.0 97.6 0.358 0.367 0.009 1 0 no 0.094 0 0 1 45 TYR QB 21 no 100.0 100.0 0.395 0.395 0.000 1 0 no 0.000 0 0 1 46 GLY QA 20 no 100.0 100.0 0.404 0.404 0.000 1 0 no 0.000 0 0 stop_ save_
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