NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
433332 | 2juf | 15509 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2juf save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 70 _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 0.619 _Stereo_assign_list.Total_e_high_states 129.728 _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 14 TYR QB 45 no 100.0 99.6 1.246 1.251 0.005 6 0 no 0.159 0 0 1 15 GLY QA 6 no 100.0 99.8 4.628 4.636 0.008 22 10 no 0.170 0 0 1 16 GLU QB 35 no 100.0 99.7 2.100 2.107 0.007 10 2 no 0.163 0 0 1 17 TYR QB 30 no 100.0 100.0 0.060 0.060 0.000 11 2 no 0.000 0 0 1 18 VAL QG 4 no 100.0 100.0 6.722 6.722 0.000 32 8 no 0.000 0 0 1 19 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 GLN QB 32 no 100.0 99.8 0.377 0.378 0.001 10 0 no 0.103 0 0 1 20 GLN QE 36 no 100.0 99.7 0.448 0.449 0.001 9 0 no 0.066 0 0 1 22 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 23 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0 1 23 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 PRO QD 24 no 100.0 98.1 0.344 0.350 0.006 12 2 no 0.165 0 0 1 25 GLY QA 42 no 100.0 99.9 3.149 3.153 0.004 7 1 no 0.130 0 0 1 26 MET QG 15 no 100.0 99.9 1.230 1.231 0.001 16 2 no 0.062 0 0 1 27 ARG QD 48 no 0.0 0.0 0.000 0.021 0.021 6 4 no 0.280 0 0 1 28 VAL QG 9 no 100.0 0.0 0.000 0.001 0.001 20 6 no 0.094 0 0 1 29 ARG QB 31 no 95.0 99.8 0.348 0.349 0.001 11 3 no 0.074 0 0 1 31 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 ASP QB 39 no 100.0 94.4 0.275 0.292 0.016 8 0 no 0.219 0 0 1 34 TYR QB 10 no 100.0 99.3 1.153 1.161 0.008 18 2 no 0.117 0 0 1 35 GLU QG 21 no 100.0 94.8 0.337 0.355 0.018 13 0 no 0.228 0 0 1 36 GLU QB 37 no 100.0 98.4 1.855 1.884 0.029 9 1 no 0.269 0 0 1 36 GLU QG 19 no 70.0 100.0 0.131 0.131 0.000 15 3 no 0.023 0 0 1 37 ILE QG 11 no 100.0 99.7 2.866 2.876 0.010 18 7 no 0.163 0 0 1 38 SER QB 58 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.225 0 0 1 40 GLY QA 27 no 100.0 100.0 1.015 1.015 0.000 11 0 no 0.045 0 0 1 42 GLU QB 23 no 100.0 100.0 1.580 1.581 0.000 13 2 no 0.066 0 0 1 42 GLU QG 14 no 100.0 99.1 0.841 0.848 0.007 16 1 no 0.214 0 0 1 43 GLY QA 5 no 100.0 95.8 1.354 1.414 0.060 24 8 no 0.362 0 0 1 44 GLU QB 12 no 100.0 99.7 1.445 1.449 0.005 17 3 no 0.130 0 0 1 45 PHE QB 22 no 100.0 99.8 1.064 1.066 0.002 13 2 no 0.122 0 0 1 46 ARG QD 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0 1 47 GLN QE 8 no 100.0 98.7 4.063 4.115 0.051 20 4 no 0.259 0 0 1 48 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 49 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 ASN QD 43 no 100.0 99.3 1.325 1.333 0.009 7 2 no 0.203 0 0 1 50 ASN QB 52 no 90.0 99.8 0.191 0.191 0.000 5 3 no 0.077 0 0 1 50 ASN QD 47 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.148 0 0 1 51 GLY QA 61 no 70.0 98.8 0.025 0.025 0.000 4 1 no 0.077 0 0 1 52 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 PRO QB 51 no 100.0 99.8 0.753 0.754 0.001 5 0 no 0.088 0 0 1 53 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 PRO QG 53 no 100.0 99.9 3.099 3.102 0.003 5 4 no 0.088 0 0 1 54 PRO QB 64 no 100.0 99.8 1.195 1.198 0.003 3 1 no 0.088 0 0 1 54 PRO QD 16 no 100.0 99.3 4.027 4.056 0.030 16 4 no 0.276 0 0 1 55 VAL QG 2 no 100.0 99.8 26.572 26.634 0.062 46 17 no 0.307 0 0 1 56 GLN QB 34 no 100.0 99.3 3.142 3.164 0.022 10 2 no 0.300 0 0 1 56 GLN QE 18 no 100.0 97.5 0.325 0.333 0.008 15 2 no 0.168 0 0 1 56 GLN QG 29 no 100.0 99.2 0.148 0.149 0.001 11 2 no 0.109 0 0 1 57 VAL QG 1 no 100.0 99.5 16.487 16.571 0.084 60 18 no 0.362 0 0 1 58 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 60 GLN QB 28 no 100.0 100.0 1.110 1.110 0.000 11 2 no 0.007 0 0 1 60 GLN QE 46 no 100.0 97.0 1.289 1.329 0.040 6 1 no 0.779 0 1 1 61 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 GLY QA 40 no 100.0 97.9 1.012 1.034 0.022 8 1 no 0.245 0 0 1 64 ARG QB 20 no 100.0 100.0 1.617 1.617 0.000 15 5 no 0.000 0 0 1 64 ARG QD 25 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.131 0 0 1 66 TYR QB 13 no 100.0 99.8 1.136 1.138 0.003 17 5 no 0.109 0 0 1 67 TRP QB 41 no 100.0 100.0 0.037 0.037 0.000 7 1 no 0.000 0 0 1 68 VAL QG 3 no 100.0 99.9 19.584 19.602 0.017 43 11 no 0.256 0 0 1 69 HIS QB 26 no 100.0 99.9 2.157 2.158 0.001 11 0 no 0.094 0 0 1 70 TRP QB 7 no 100.0 100.0 3.088 3.089 0.001 21 8 no 0.098 0 0 1 71 HIS QB 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0 1 72 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0 1 72 MET QG 50 no 40.0 98.1 0.047 0.048 0.001 5 0 no 0.133 0 0 1 74 GLU QG 33 no 55.0 98.4 0.354 0.359 0.006 10 2 no 0.231 0 0 1 75 ILE QG 17 no 100.0 99.8 1.762 1.766 0.004 15 1 no 0.231 0 0 1 77 GLY QA 63 no 100.0 0.0 0.000 0.016 0.016 4 4 no 0.280 0 0 stop_ save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 2:48:14 PM GMT (wattos1)