NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
639473 | 6qjb | 34354 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qjb save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 52 _Stereo_assign_list.Swap_count 6 _Stereo_assign_list.Swap_percentage 11.5 _Stereo_assign_list.Deassign_count 26 _Stereo_assign_list.Deassign_percentage 50.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 78.460 _Stereo_assign_list.Total_e_high_states 150.211 _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 2 ASP QB 10 no 100.0 16.6 0.608 3.672 3.064 14 2 yes 1.633 18 23 1 3 VAL QG 15 no 100.0 96.9 22.553 23.277 0.724 12 2 yes 0.931 0 23 1 4 VAL QG 2 no 100.0 77.2 11.401 14.763 3.362 28 4 yes 1.836 13 98 1 5 SER QB 9 no 100.0 72.0 1.709 2.373 0.664 14 0 yes 2.083 3 7 1 6 CYS QB 13 no 30.0 13.1 0.263 2.010 1.747 12 1 yes 1.981 7 25 1 7 ASN QB 28 no 100.0 0.0 0.000 0.048 0.048 9 4 no 0.328 0 0 1 7 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 8 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 8 LYS QG 23 no 100.0 0.0 0.000 0.174 0.174 10 4 no 0.829 0 6 1 9 ASN QB 22 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.051 0 0 1 9 ASN QD 27 no 60.0 9.5 0.323 3.396 3.074 9 4 yes 2.275 25 29 1 10 CYS QB 26 no 30.0 0.0 0.000 6.379 6.379 9 4 yes 1.794 16 20 1 12 SER QB 29 no 80.0 49.3 0.959 1.946 0.987 9 5 yes 1.483 5 17 1 13 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 GLN QB 35 no 0.0 0.0 0.000 0.556 0.556 7 0 yes 1.791 4 10 1 14 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 14 GLN QG 16 no 0.0 0.0 0.000 0.369 0.369 12 4 yes 0.880 0 13 1 15 ASN QB 21 no 100.0 0.0 0.000 0.017 0.017 10 4 no 0.269 0 0 1 15 ASN QD 32 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.256 0 0 1 16 GLU QB 11 no 85.0 26.2 2.526 9.629 7.103 14 4 yes 3.385 37 64 1 17 CYS QB 34 yes 100.0 96.5 0.192 0.199 0.007 7 0 no 0.280 0 0 1 18 PRO QB 43 no 100.0 39.8 1.883 4.729 2.846 5 2 yes 1.938 15 41 1 18 PRO QD 6 no 85.0 0.0 0.000 0.416 0.416 18 11 no 0.866 0 8 1 18 PRO QG 36 yes 100.0 90.0 0.740 0.822 0.082 7 3 no 0.325 0 0 1 19 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 CYS QB 4 yes 100.0 78.7 3.515 4.466 0.951 19 3 yes 0.871 0 36 1 22 PHE QB 20 no 100.0 44.3 4.658 10.523 5.865 10 3 yes 1.900 9 19 1 23 CYS QB 41 no 50.0 97.4 0.184 0.189 0.005 5 0 no 0.316 0 0 1 24 GLY QA 30 no 20.0 6.5 0.059 0.908 0.849 8 0 yes 1.836 5 14 1 25 LEU QB 42 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.106 0 0 1 25 LEU QD 1 no 90.0 29.3 2.791 9.531 6.740 32 13 yes 2.634 38 100 1 26 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.033 0 0 1 26 LEU QD 3 yes 95.0 19.5 3.579 18.343 14.763 23 10 yes 3.000 64 127 1 28 GLN QB 39 no 0.0 0.0 0.000 0.026 0.026 6 0 no 0.282 0 0 1 28 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 ASN QB 8 no 100.0 29.0 2.912 10.049 7.137 15 8 yes 2.249 21 46 1 29 ASN QD 18 yes 90.0 88.9 1.725 1.940 0.215 11 6 no 0.853 0 2 1 30 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 30 LYS QD 50 no 60.0 25.2 0.131 0.521 0.390 2 0 yes 1.167 2 10 1 30 LYS QG 44 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.153 0 0 1 31 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 31 LYS QG 37 no 100.0 0.0 0.000 0.061 0.061 6 0 no 0.471 0 0 1 32 GLY QA 17 no 65.0 8.6 0.310 3.581 3.272 11 5 yes 1.529 5 7 1 33 HIS QB 25 no 100.0 0.0 0.000 1.419 1.419 9 0 yes 1.895 16 19 1 34 CYS QB 7 no 100.0 68.3 2.098 3.071 0.973 16 2 yes 1.186 9 20 1 35 TYR QB 5 no 100.0 71.1 1.186 1.668 0.482 18 1 yes 1.099 2 15 1 37 ILE QG 12 no 90.0 94.4 2.499 2.647 0.148 12 1 no 0.995 0 4 1 38 ILE QG 14 yes 90.0 30.1 0.704 2.335 1.631 12 2 yes 1.269 21 30 1 39 GLY QA 19 no 100.0 49.0 1.692 3.455 1.763 10 0 yes 1.156 16 36 1 40 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0 1 40 ASN QD 47 no 35.0 79.3 0.552 0.695 0.144 4 3 yes 1.168 2 2 stop_ save_
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