NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
627291 | 6cgw | 30411 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6cgw save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 25 _Stereo_assign_list.Swap_count 7 _Stereo_assign_list.Swap_percentage 28.0 _Stereo_assign_list.Deassign_count 18 _Stereo_assign_list.Deassign_percentage 72.0 _Stereo_assign_list.Model_count 8 _Stereo_assign_list.Total_e_low_states 433.261 _Stereo_assign_list.Total_e_high_states 579.617 _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 3 GLN QB 7 yes 100.0 4.7 3.441 72.908 69.467 19 5 yes 7.156 28 45 1 3 GLN QG 4 no 100.0 35.5 12.589 35.456 22.867 25 8 yes 3.470 34 58 1 5 TRP QB 17 no 100.0 13.6 6.286 46.117 39.831 5 1 yes 5.454 18 22 1 7 TRP QB 16 no 100.0 100.0 1.485 1.485 0.000 6 2 no 0.000 0 0 1 9 CYS QB 9 yes 87.5 18.4 6.322 34.354 28.031 15 8 yes 4.149 34 43 1 10 ASP QB 15 no 100.0 86.7 2.409 2.779 0.371 6 0 no 0.830 0 3 1 12 LYS QB 8 no 62.5 3.1 0.097 3.115 3.019 15 4 yes 2.066 8 17 1 12 LYS QE 10 no 75.0 5.8 2.995 51.929 48.934 14 4 yes 3.404 66 69 1 13 ARG QB 24 no 100.0 89.2 0.568 0.637 0.069 2 1 no 0.191 0 0 1 13 ARG QG 6 no 50.0 13.4 6.508 48.539 42.032 22 7 yes 3.446 80 102 1 15 CYS QB 3 no 100.0 19.8 5.688 28.755 23.067 26 11 yes 2.681 45 80 1 18 GLY QA 20 no 100.0 57.3 3.119 5.439 2.320 3 2 no 0.000 0 0 1 19 LEU QB 5 yes 100.0 29.4 5.952 20.262 14.309 25 10 yes 2.150 34 53 1 19 LEU QD 1 yes 100.0 43.3 50.333 116.172 65.839 51 18 yes 5.631 69 118 1 20 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 CYS QB 19 yes 100.0 66.3 11.198 16.880 5.682 5 3 yes 1.388 1 6 1 23 LEU QB 14 no 75.0 15.7 0.252 1.601 1.349 7 4 yes 1.310 5 5 1 23 LEU QD 18 no 87.5 70.7 0.492 0.696 0.204 5 2 no 0.972 0 2 1 24 TRP QB 13 no 100.0 75.8 7.160 9.449 2.289 10 2 yes 1.473 5 20 1 25 CYS QB 2 yes 100.0 12.6 6.719 53.157 46.438 31 12 yes 4.807 52 77 1 26 ARG QB 11 no 100.0 69.5 2.670 3.840 1.170 13 0 yes 1.613 3 10 1 26 ARG QD 22 no 100.0 0.0 0.000 1.134 1.134 2 0 yes 1.254 6 6 1 27 LYS QB 12 no 100.0 66.7 7.242 10.850 3.608 11 2 yes 1.439 9 31 1 27 LYS QE 25 yes 75.0 20.1 2.832 14.063 11.231 1 0 yes 4.437 8 8 1 28 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 3:37:25 PM GMT (wattos1)