NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
373615 | 1dvv | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dvv save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 33 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.068 _Stereo_assign_list.Total_e_high_states 16.443 _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 5 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 16 1 no 0.000 0 0 1 9 ASN QD 29 no 10.0 19.6 0.001 0.003 0.002 3 1 no 0.067 0 0 1 10 LYS QB 22 no 75.0 100.0 0.013 0.013 0.000 11 1 no 0.000 0 0 1 12 CYS QB 21 no 100.0 99.8 0.799 0.801 0.001 11 0 no 0.047 0 0 1 13 MET QB 23 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.054 0 0 1 15 CYS QB 18 no 100.0 99.9 3.317 3.321 0.004 12 2 no 0.101 0 0 1 16 HIS QB 20 no 100.0 100.0 0.758 0.758 0.000 11 0 no 0.012 0 0 1 22 MET QB 10 no 100.0 100.0 1.262 1.263 0.000 16 1 no 0.045 0 0 1 23 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0 1 24 GLY QA 27 no 100.0 100.0 0.008 0.008 0.000 8 0 no 0.000 0 0 1 27 TYR QB 12 no 100.0 98.0 0.366 0.374 0.007 15 0 no 0.120 0 0 1 29 ASP QB 24 no 100.0 100.0 1.179 1.180 0.000 10 1 no 0.036 0 0 1 30 VAL QG 1 no 100.0 100.0 0.395 0.395 0.000 26 3 no 0.000 0 0 1 33 LYS QB 4 no 90.0 99.6 0.216 0.217 0.001 18 0 no 0.044 0 0 1 33 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 34 TYR QB 5 no 100.0 100.0 2.238 2.239 0.001 18 2 no 0.058 0 0 1 37 GLN QE 30 no 35.0 100.0 0.113 0.113 0.000 2 0 no 0.000 0 0 1 43 TYR QB 15 no 100.0 100.0 1.476 1.476 0.000 14 0 no 0.007 0 0 1 44 LEU QB 17 no 100.0 99.6 0.314 0.315 0.001 12 0 no 0.063 0 0 1 46 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 47 ARG QB 26 no 90.0 100.0 0.002 0.002 0.000 9 0 no 0.000 0 0 1 53 GLN QE 28 no 20.0 99.7 0.052 0.052 0.000 4 0 no 0.041 0 0 1 55 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.000 0 0 1 56 TRP QB 14 no 100.0 99.1 1.528 1.541 0.013 14 0 no 0.139 0 0 1 61 MET QB 6 no 100.0 97.7 1.069 1.094 0.025 18 4 no 0.223 0 0 1 61 MET QG 3 no 15.0 77.6 0.000 0.001 0.000 19 7 no 0.032 0 0 1 64 ASN QB 16 no 100.0 99.6 0.254 0.255 0.001 13 5 no 0.071 0 0 1 64 ASN QD 19 no 100.0 100.0 0.094 0.094 0.000 12 5 no 0.013 0 0 1 66 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 26 4 no 0.000 0 0 1 72 GLN QE 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 74 LEU QB 9 no 100.0 97.9 0.362 0.370 0.008 16 0 no 0.109 0 0 1 77 TRP QB 7 no 100.0 100.0 0.530 0.530 0.000 17 0 no 0.030 0 0 1 81 GLN QE 25 no 5.0 98.2 0.027 0.027 0.000 9 0 no 0.079 0 0 stop_ save_
Contact the webmaster for help, if required. Friday, May 3, 2024 10:47:46 PM GMT (wattos1)