NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
390796 | 1oqk | 5710 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1oqk save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 9 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 11.1 _Stereo_assign_list.Deassign_count 7 _Stereo_assign_list.Deassign_percentage 77.8 _Stereo_assign_list.Model_count 22 _Stereo_assign_list.Total_e_low_states 76.359 _Stereo_assign_list.Total_e_high_states 105.635 _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 17 ILE QG 9 no 63.6 22.3 0.214 0.958 0.744 11 0 yes 2.397 5 13 1 23 ILE QG 2 no 45.5 17.4 1.199 6.877 5.679 43 17 yes 2.136 40 82 1 31 ILE QG 6 yes 95.5 77.3 0.398 0.514 0.117 25 5 yes 1.007 1 4 1 34 ILE QG 1 no 77.3 2.8 0.723 25.632 24.909 44 13 yes 4.870 121 186 1 48 ILE QG 7 no 95.5 67.2 3.626 5.394 1.769 24 12 no 0.914 0 10 1 56 ILE QG 5 no 90.9 43.3 4.327 9.993 5.666 35 13 yes 3.398 24 32 1 62 ILE QG 4 no 100.0 36.8 18.082 49.137 31.054 37 6 yes 4.578 156 209 1 77 ILE QG 3 no 40.9 24.2 0.285 1.174 0.889 39 3 no 0.831 0 32 1 90 ILE QG 8 no 50.0 7.1 0.423 5.956 5.534 19 5 yes 4.355 18 20 stop_ save_
Contact the webmaster for help, if required. Tuesday, May 21, 2024 7:41:52 AM GMT (wattos1)