NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
481422 | 1cir | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cir save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 17 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 5.9 _Stereo_assign_list.Deassign_count 3 _Stereo_assign_list.Deassign_percentage 17.6 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1.600 _Stereo_assign_list.Total_e_high_states 14.519 _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 4 GLU QB 14 no 45.0 99.3 0.109 0.110 0.001 2 0 no 0.123 0 0 1 5 TRP QB 17 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.122 0 0 1 11 LYS QB 11 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 12 SER QB 6 no 100.0 74.8 0.561 0.750 0.189 7 0 yes 1.926 1 1 1 21 LEU QB 12 no 100.0 100.0 0.729 0.729 0.000 3 0 no 0.000 0 0 1 26 GLU QB 10 no 100.0 100.0 0.997 0.997 0.000 6 0 no 0.000 0 0 1 32 LEU QB 5 no 95.0 98.7 1.385 1.403 0.018 10 0 no 0.279 0 0 2 2 TYR QD 16 no 65.0 67.7 0.766 1.131 0.365 1 0 yes 1.941 3 3 2 3 ARG QG 15 no 75.0 100.0 0.027 0.027 0.000 1 0 no 0.000 0 0 2 7 VAL QG 2 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.064 0 0 2 10 PHE QB 4 no 100.0 99.8 2.154 2.159 0.005 10 0 no 0.133 0 0 2 11 VAL QG 7 no 95.0 100.0 0.446 0.446 0.000 7 1 no 0.034 0 0 2 12 ASP QB 9 no 100.0 99.5 3.384 3.402 0.019 6 0 no 0.205 0 0 2 15 ASP QB 13 no 50.0 100.0 0.051 0.051 0.000 3 1 no 0.000 0 0 2 16 ASN QB 8 yes 95.0 48.7 0.952 1.955 1.003 6 0 yes 4.000 1 6 2 20 VAL QG 3 no 100.0 100.0 0.610 0.610 0.000 10 0 no 0.042 0 0 2 23 VAL QG 1 no 100.0 100.0 0.740 0.740 0.000 12 0 no 0.022 0 0 stop_ save_
Contact the webmaster for help, if required. Monday, April 29, 2024 1:58:01 AM GMT (wattos1)