NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
374471 | 1ef5 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ef5 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 29 _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 1 _Stereo_assign_list.Total_e_low_states 0.070 _Stereo_assign_list.Total_e_high_states 7.300 _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 19 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 22 ARG QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 25 VAL QG 6 no 100.0 100.0 0.024 0.024 0.000 14 1 no 0.152 0 0 1 32 MET QB 22 no 100.0 100.0 0.288 0.288 0.000 6 0 no 0.000 0 0 1 34 LYS QB 21 no 100.0 100.0 0.423 0.423 0.000 6 0 no 0.000 0 0 1 47 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 49 GLN QB 16 no 100.0 100.0 0.056 0.056 0.000 7 0 no 0.000 0 0 1 54 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 HIS QB 7 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.020 0 0 1 56 ASN QB 3 no 100.0 98.8 0.449 0.454 0.005 14 0 no 0.058 0 0 1 57 LEU QB 5 no 100.0 0.0 0.000 0.012 0.012 14 1 no 0.112 0 0 1 58 GLU QB 2 no 100.0 97.8 0.580 0.593 0.013 17 2 no 0.071 0 0 1 60 ASP QB 1 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.000 0 0 1 67 LEU QD 9 no 100.0 100.0 0.765 0.765 0.000 12 0 no 0.000 0 0 1 68 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 69 GLN QB 20 no 100.0 100.0 1.329 1.329 0.000 6 0 no 0.000 0 0 1 76 GLU QB 19 no 100.0 98.5 0.022 0.022 0.000 6 0 no 0.018 0 0 1 77 LEU QD 27 no 100.0 0.0 0.000 0.039 0.039 2 2 no 0.197 0 0 1 78 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 81 ASP QB 29 no 100.0 100.0 0.871 0.871 0.000 1 0 no 0.000 0 0 1 85 VAL QG 10 no 100.0 100.0 0.039 0.039 0.000 11 2 no 0.197 0 0 1 91 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 92 GLN QB 17 no 100.0 100.0 0.212 0.212 0.000 6 0 no 0.002 0 0 1 94 ASN QB 11 no 100.0 100.0 0.003 0.003 0.000 10 0 no 0.058 0 0 1 95 PHE QB 8 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 96 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 97 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 101 LYS QB 23 no 100.0 100.0 1.939 1.939 0.000 3 0 no 0.005 0 0 1 103 ASN QB 28 no 100.0 100.0 0.230 0.230 0.000 1 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Monday, April 29, 2024 1:29:23 PM GMT (wattos1)