NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
618973 | 5uyo | 30249 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5uyo save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 34 _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 0.067 _Stereo_assign_list.Total_e_high_states 5.665 _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 22 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0 1 23 VAL QG 12 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.108 0 0 1 24 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 25 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 GLN QB 16 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.189 0 0 1 30 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 30 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0 1 31 GLU QB 7 no 100.0 99.9 1.144 1.146 0.001 14 0 no 0.125 0 0 1 31 GLU QG 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 33 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 34 LEU QB 3 no 100.0 99.9 1.141 1.141 0.001 17 4 no 0.120 0 0 1 34 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.045 0 0 1 36 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 GLN QB 10 no 100.0 99.8 0.272 0.273 0.000 10 5 no 0.074 0 0 1 39 PRO QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0 1 39 PRO QD 17 no 30.0 56.4 0.001 0.002 0.001 7 3 no 0.079 0 0 1 40 VAL QG 4 no 100.0 100.0 1.559 1.559 0.000 17 6 no 0.058 0 0 1 42 TRP QB 11 no 90.0 100.0 0.106 0.106 0.000 9 2 no 0.009 0 0 1 47 TYR QB 5 no 100.0 99.7 0.259 0.260 0.001 15 2 no 0.087 0 0 1 49 ASP QB 6 no 100.0 95.4 0.541 0.567 0.026 15 6 no 0.231 0 0 1 50 PRO QB 14 no 100.0 100.0 0.410 0.410 0.000 8 2 no 0.024 0 0 1 51 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 ASN QD 33 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.429 0 0 1 52 GLU QB 13 no 100.0 0.0 0.000 0.017 0.017 8 2 no 0.231 0 0 1 52 GLU QG 24 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.128 0 0 1 54 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.061 0 0 1 60 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 60 LEU QD 1 no 90.0 99.0 0.165 0.166 0.002 19 2 no 0.106 0 0 1 63 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 MET QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Saturday, September 28, 2024 3:04:15 PM GMT (wattos1)