NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
574912 | 2m6s | 19152 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6s save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 12 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 16.7 _Stereo_assign_list.Deassign_count 7 _Stereo_assign_list.Deassign_percentage 58.3 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 7.192 _Stereo_assign_list.Total_e_high_states 37.313 _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 8 VAL QG 6 no 100.0 98.2 2.475 2.520 0.045 29 0 no 0.559 0 1 1 18 VAL QG 5 no 100.0 91.1 6.521 7.161 0.640 32 0 yes 1.284 9 10 1 35 VAL QG 9 no 65.0 80.4 5.663 7.045 1.382 21 0 yes 1.341 14 24 1 51 TYR QE 12 no 70.0 95.5 2.325 2.434 0.109 1 0 yes 3.539 9 12 1 52 VAL QG 1 yes 100.0 62.0 2.607 4.207 1.600 46 0 yes 1.117 10 40 1 54 VAL QG 7 no 100.0 76.1 2.891 3.797 0.906 25 3 yes 1.297 3 18 1 55 VAL QG 8 yes 80.0 83.5 0.692 0.829 0.137 23 0 no 0.774 0 3 1 69 VAL QG 11 no 100.0 100.0 0.135 0.135 0.000 6 0 no 0.000 0 0 1 89 VAL QG 3 no 30.0 25.2 0.453 1.794 1.341 41 3 yes 1.063 12 33 1 98 VAL QG 10 no 70.0 72.1 0.082 0.113 0.032 9 0 no 0.529 0 1 1 119 VAL QG 4 no 100.0 94.1 2.288 2.432 0.144 32 0 no 0.956 0 5 1 141 VAL QG 2 no 100.0 82.3 3.990 4.846 0.856 45 0 yes 0.702 0 40 stop_ save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 7:26:18 PM GMT (wattos1)