NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_dress | stage | program | type | subtype | subsubtype |
373996 | 1e5b | 4623 | cing | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e5b save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 26 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 7.7 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 0.033 _Stereo_assign_list.Total_e_high_states 104.213 _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 CYS QB 18 no 100.0 97.9 0.337 0.344 0.007 6 1 no 0.071 0 0 1 9 ARG QB 24 no 100.0 100.0 0.682 0.682 0.000 3 0 no 0.000 0 0 1 11 GLU QB 14 no 100.0 99.3 0.549 0.553 0.004 7 0 no 0.041 0 0 1 16 GLY QA 7 yes 100.0 100.0 2.155 2.155 0.000 10 0 no 0.015 0 0 1 19 VAL QG 3 no 100.0 99.9 19.404 19.415 0.011 23 6 no 0.064 0 0 1 21 TYR QB 21 no 100.0 100.0 0.251 0.251 0.000 4 0 no 0.000 0 0 1 23 VAL QG 2 no 100.0 100.0 23.064 23.064 0.000 32 3 no 0.006 0 0 1 29 TRP QB 12 no 100.0 99.9 3.780 3.785 0.005 8 2 no 0.071 0 0 1 33 LEU QB 23 no 100.0 9.2 0.000 0.000 0.000 3 0 no 0.014 0 0 1 35 LEU QB 25 no 100.0 100.0 3.224 3.224 0.000 2 0 no 0.000 0 0 1 35 LEU QD 26 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0 1 36 ASN QB 16 no 100.0 100.0 1.895 1.895 0.000 7 1 no 0.000 0 0 1 39 GLN QB 13 no 100.0 100.0 1.476 1.476 0.000 7 0 no 0.000 0 0 1 45 TRP QB 10 no 100.0 100.0 2.177 2.177 0.000 8 0 no 0.000 0 0 1 48 ASN QB 19 no 100.0 100.0 1.302 1.302 0.000 5 0 no 0.005 0 0 1 56 ARG QB 22 no 100.0 100.0 0.481 0.481 0.000 4 1 no 0.000 0 0 1 58 VAL QG 1 no 100.0 100.0 28.986 28.986 0.000 34 2 no 0.008 0 0 1 60 PRO QB 17 no 100.0 100.0 0.674 0.674 0.000 6 0 no 0.000 0 0 1 60 PRO QG 20 no 100.0 100.0 0.073 0.073 0.000 4 0 no 0.005 0 0 1 65 ASN QB 11 no 100.0 100.0 0.726 0.726 0.000 8 1 no 0.003 0 0 1 67 PHE QB 8 no 100.0 100.0 1.387 1.387 0.000 9 2 no 0.009 0 0 1 68 GLY QA 6 yes 100.0 100.0 1.580 1.580 0.000 10 0 no 0.011 0 0 1 71 VAL QG 4 no 100.0 99.9 5.597 5.601 0.004 17 6 no 0.044 0 0 1 74 ASN QB 15 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0 1 80 PRO QD 9 no 100.0 100.0 3.933 3.933 0.001 8 0 no 0.024 0 0 1 84 CYS QB 5 no 100.0 99.9 0.447 0.448 0.001 13 2 no 0.024 0 0 stop_ save_
Contact the webmaster for help, if required. Saturday, May 11, 2024 1:24:09 PM GMT (wattos1)