NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
369090 | 1b4r | 4478 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b4r save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 21 _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 20 _Stereo_assign_list.Total_e_low_states 0.100 _Stereo_assign_list.Total_e_high_states 20.245 _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 LEU QB 20 no 100.0 99.9 0.100 0.100 0.000 4 0 no 0.046 0 0 1 3 LEU QD 17 no 100.0 100.0 4.705 4.705 0.000 5 0 no 0.042 0 0 1 15 LEU QD 13 no 100.0 99.0 0.715 0.722 0.008 7 0 no 0.207 0 0 1 18 PHE QB 6 no 100.0 99.7 0.181 0.181 0.000 10 0 no 0.056 0 0 1 19 HIS QB 19 no 100.0 99.7 0.622 0.625 0.002 4 0 no 0.102 0 0 1 26 VAL QG 5 no 100.0 100.0 1.646 1.646 0.000 11 0 no 0.000 0 0 1 32 ASP QB 12 no 100.0 99.9 0.078 0.078 0.000 7 0 no 0.034 0 0 1 33 PHE QB 11 no 100.0 98.6 1.277 1.295 0.018 7 0 no 0.167 0 0 1 35 ASP QB 15 no 100.0 100.0 0.095 0.095 0.000 6 0 no 0.000 0 0 1 40 VAL QG 2 no 100.0 100.0 1.199 1.199 0.000 18 0 no 0.000 0 0 1 41 ASP QB 14 no 100.0 100.0 0.097 0.097 0.000 6 0 no 0.000 0 0 1 49 HIS QB 16 no 100.0 100.0 0.051 0.051 0.000 5 0 no 0.314 0 0 1 51 TYR QB 7 no 95.0 100.0 0.234 0.234 0.000 9 5 no 0.047 0 0 1 53 LEU QD 21 no 95.0 100.0 0.445 0.445 0.000 1 0 no 0.000 0 0 1 57 TYR QB 4 no 100.0 100.0 0.483 0.483 0.000 14 4 no 0.047 0 0 1 59 VAL QG 1 no 100.0 100.0 2.254 2.254 0.000 22 0 no 0.000 0 0 1 63 LEU QD 8 no 100.0 99.3 1.158 1.166 0.008 8 0 no 0.170 0 0 1 69 SER QB 18 no 100.0 100.0 0.443 0.443 0.000 4 0 no 0.000 0 0 1 72 LEU QD 10 no 100.0 86.1 0.389 0.452 0.063 7 0 no 0.284 0 0 1 76 VAL QG 9 no 100.0 100.0 0.350 0.350 0.000 8 5 no 0.047 0 0 1 78 VAL QG 3 no 100.0 100.0 3.623 3.624 0.001 18 4 no 0.103 0 0 stop_ save_
Contact the webmaster for help, if required. Saturday, September 21, 2024 1:08:12 AM GMT (wattos1)