NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
564910 | 2m8f | 19250 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m8f save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 15 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 20.0 _Stereo_assign_list.Deassign_count 14 _Stereo_assign_list.Deassign_percentage 93.3 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 53.426 _Stereo_assign_list.Total_e_high_states 118.438 _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 1 GLY QA 11 yes 100.0 83.6 3.793 4.537 0.744 5 2 yes 1.322 1 5 1 2 PRO QG 14 no 70.0 2.7 0.055 2.038 1.982 3 1 yes 2.334 4 7 1 4 PRO QG 10 no 100.0 75.1 1.455 1.938 0.483 5 0 yes 1.339 1 10 1 7 GLY QA 12 yes 100.0 41.1 1.542 3.756 2.214 4 0 yes 2.147 15 20 1 8 LEU QB 8 no 100.0 81.9 8.036 9.807 1.771 7 2 yes 1.936 7 15 1 9 ASP QB 6 no 100.0 68.1 11.509 16.890 5.381 9 0 yes 2.732 41 62 1 12 SER QB 15 yes 90.0 71.7 1.906 2.657 0.751 2 1 yes 1.691 1 3 1 13 GLY QA 13 no 60.0 39.2 0.655 1.670 1.015 4 2 no 0.812 0 8 1 14 GLN QB 5 no 95.0 61.9 6.764 10.936 4.172 10 8 yes 2.749 17 73 1 14 GLN QE 2 no 100.0 36.3 8.916 24.529 15.613 14 7 yes 2.644 87 128 1 15 TYR QB 4 no 100.0 62.5 3.131 5.006 1.875 10 4 yes 2.589 5 30 1 16 TRP QB 1 no 95.0 60.6 10.866 17.934 7.069 16 1 yes 2.568 46 72 1 17 ASP QB 7 no 85.0 18.5 1.190 6.443 5.253 7 2 yes 1.637 7 30 1 18 GLN QB 3 no 100.0 34.5 2.499 7.249 4.749 11 0 yes 1.812 35 82 1 18 GLN QE 9 no 100.0 88.4 2.694 3.048 0.354 5 0 yes 1.484 2 5 stop_ save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 7:02:28 AM GMT (wattos1)