NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
428552 | 2i94 | 7293 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i94 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 20 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 15.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 0.000 _Stereo_assign_list.Total_e_high_states 8.423 _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 9 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 21 2 no 0.000 0 0 1 17 LEU QD 20 no 80.0 100.0 0.864 0.864 0.000 1 0 no 0.000 0 0 1 28 LEU QD 9 no 100.0 100.0 1.867 1.867 0.000 14 4 no 0.000 0 0 1 36 LEU QD 10 yes 100.0 100.0 0.603 0.603 0.000 13 0 no 0.000 0 0 1 69 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0 1 81 LEU QD 2 no 30.0 100.0 0.320 0.320 0.000 25 1 no 0.000 0 0 1 87 VAL QG 16 no 80.0 100.0 0.737 0.737 0.000 10 2 no 0.000 0 0 1 90 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 21 1 no 0.000 0 0 1 102 LEU QD 18 yes 100.0 100.0 0.367 0.367 0.000 2 0 no 0.000 0 0 1 108 LEU QD 5 no 90.0 100.0 0.341 0.341 0.000 17 0 no 0.000 0 0 1 111 VAL QG 14 no 100.0 100.0 0.298 0.298 0.000 11 0 no 0.000 0 0 1 122 VAL QG 6 no 100.0 100.0 0.503 0.503 0.000 16 1 no 0.000 0 0 1 123 LEU QD 8 no 70.0 100.0 0.312 0.312 0.000 14 1 no 0.000 0 0 1 126 VAL QG 13 no 100.0 100.0 0.005 0.005 0.000 12 1 no 0.204 0 0 1 141 LEU QD 11 yes 100.0 100.0 1.360 1.360 0.000 12 0 no 0.000 0 0 1 167 LEU QD 1 no 100.0 100.0 0.058 0.058 0.000 31 1 no 0.441 0 0 1 177 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 185 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 9 VAL QG 7 no 70.0 100.0 0.507 0.507 0.000 14 0 no 0.000 0 0 2 10 VAL QG 12 no 20.0 100.0 0.282 0.282 0.000 12 1 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 6:22:44 PM GMT (wattos1)