NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
374408 | 1e9t | 5771 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e9t save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 79 _Stereo_assign_list.Swap_count 18 _Stereo_assign_list.Swap_percentage 22.8 _Stereo_assign_list.Deassign_count 31 _Stereo_assign_list.Deassign_percentage 39.2 _Stereo_assign_list.Model_count 85 _Stereo_assign_list.Total_e_low_states 40.603 _Stereo_assign_list.Total_e_high_states 165.380 _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 4 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0 1 5 GLY QA 15 no 67.1 4.4 0.034 0.789 0.755 20 6 yes 1.429 21 74 1 6 LEU QB 51 no 83.5 64.1 1.691 2.639 0.948 9 2 yes 1.307 3 21 1 7 SER QB 66 no 65.9 49.6 0.272 0.548 0.276 6 0 yes 1.531 16 41 1 10 GLN QB 43 no 63.5 42.5 0.803 1.890 1.087 11 4 yes 1.754 27 78 1 10 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.071 0 0 1 11 CYS QB 27 no 100.0 98.4 3.386 3.441 0.055 16 7 no 0.216 0 0 1 13 VAL QG 1 no 100.0 100.0 3.144 3.144 0.000 45 19 no 0.000 0 0 1 14 PRO QD 36 no 100.0 70.6 0.117 0.165 0.049 13 4 no 0.221 0 0 1 14 PRO QG 61 no 100.0 2.0 0.042 2.056 2.014 7 0 yes 1.163 85 170 1 16 LYS QB 37 no 100.0 96.4 1.633 1.694 0.061 13 7 no 0.219 0 0 1 16 LYS QD 68 yes 90.6 93.2 0.317 0.340 0.023 6 3 no 0.807 0 3 1 16 LYS QE 41 no 100.0 0.0 0.000 0.001 0.001 12 10 no 0.102 0 0 1 16 LYS QG 25 no 100.0 99.3 0.744 0.749 0.005 17 8 no 0.127 0 0 1 17 ASP QB 42 yes 88.2 75.1 2.232 2.970 0.739 11 3 yes 1.122 10 84 1 18 ARG QB 6 no 100.0 98.3 0.682 0.694 0.012 31 15 no 0.104 0 0 1 18 ARG QD 8 no 100.0 99.7 4.600 4.615 0.015 25 12 no 0.242 0 0 1 18 ARG QG 9 yes 100.0 62.0 2.969 4.786 1.817 24 10 yes 1.043 5 141 1 19 VAL QG 34 no 81.2 54.5 0.215 0.394 0.179 13 1 no 0.673 0 20 1 20 ASP QB 23 no 100.0 39.0 0.417 1.069 0.651 17 4 yes 0.668 0 52 1 21 CYS QB 26 no 10.6 63.4 0.131 0.207 0.076 16 0 no 0.360 0 0 1 23 TYR QB 29 no 67.1 50.2 1.001 1.993 0.992 15 4 yes 1.048 1 85 1 23 TYR QE 74 no 61.2 27.8 0.532 1.913 1.382 3 2 yes 2.514 32 41 1 24 PRO QD 33 no 100.0 32.8 0.807 2.461 1.654 14 12 no 0.912 0 8 1 24 PRO QG 64 yes 100.0 62.3 0.278 0.447 0.168 7 3 no 0.399 0 0 1 25 HIS QB 70 no 87.1 62.3 0.230 0.370 0.140 5 0 no 0.645 0 11 1 26 VAL QG 3 yes 100.0 44.9 1.828 4.070 2.241 35 10 yes 1.501 85 155 1 28 PRO QB 53 no 100.0 2.4 0.005 0.188 0.183 9 4 no 0.154 0 0 1 28 PRO QD 21 yes 100.0 64.7 0.932 1.442 0.509 18 7 yes 0.668 0 85 1 28 PRO QG 32 no 100.0 81.8 0.181 0.221 0.040 14 6 no 0.201 0 0 1 29 LYS QB 60 no 100.0 68.3 0.261 0.382 0.121 7 0 no 0.346 0 0 1 29 LYS QD 73 no 64.7 40.7 0.276 0.679 0.403 3 0 yes 1.272 17 68 1 29 LYS QG 71 no 56.5 91.8 0.011 0.012 0.001 4 0 no 0.285 0 0 1 30 GLU QB 50 no 100.0 76.7 0.443 0.577 0.135 9 0 no 0.444 0 0 1 31 CYS QB 31 no 100.0 98.7 2.194 2.222 0.028 15 5 no 0.173 0 0 1 33 ASN QB 46 no 100.0 94.6 0.456 0.483 0.026 10 0 no 0.225 0 0 1 34 ARG QB 10 yes 100.0 89.8 4.549 5.064 0.514 23 7 no 0.772 0 35 1 34 ARG QD 28 no 50.6 61.8 0.124 0.201 0.077 16 8 no 0.493 0 0 1 34 ARG QG 12 no 43.5 41.1 1.028 2.502 1.475 22 7 yes 1.657 51 96 1 35 GLY QA 56 no 100.0 80.5 4.939 6.139 1.200 8 0 yes 0.752 0 255 1 36 CYS QB 39 no 100.0 96.0 1.594 1.661 0.067 12 0 no 0.285 0 0 1 37 CYS QB 13 no 56.5 2.6 0.128 4.959 4.832 20 4 yes 1.693 185 255 1 38 PHE QB 17 no 100.0 96.7 1.686 1.743 0.057 18 1 no 0.225 0 0 1 38 PHE QD 76 no 96.5 97.0 5.629 5.802 0.174 2 2 no 0.338 0 0 1 38 PHE QE 57 no 96.5 95.8 20.315 21.195 0.881 8 2 yes 3.128 9 14 1 39 ASP QB 40 no 100.0 36.5 0.021 0.057 0.036 12 4 no 0.162 0 0 1 40 SER QB 18 no 96.5 91.4 1.949 2.132 0.183 18 2 no 0.596 0 10 1 41 ARG QB 44 yes 97.6 49.8 0.108 0.217 0.109 11 5 no 0.827 0 12 1 41 ARG QD 45 no 71.8 45.9 0.053 0.115 0.062 11 7 no 0.827 0 12 1 41 ARG QG 63 no 34.1 4.9 0.001 0.019 0.018 7 3 no 0.268 0 0 1 42 ILE QG 35 no 100.0 92.4 1.371 1.483 0.112 13 2 no 0.162 0 0 1 43 PRO QB 30 no 100.0 24.3 0.326 1.343 1.016 15 5 yes 0.540 0 85 1 43 PRO QD 24 yes 100.0 55.1 1.299 2.355 1.057 17 8 yes 0.854 0 172 1 43 PRO QG 58 yes 100.0 11.7 0.283 2.426 2.143 8 3 yes 1.341 85 85 1 44 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0 1 45 VAL QG 2 yes 100.0 86.5 2.757 3.187 0.430 42 16 yes 0.826 0 74 1 46 PRO QB 11 no 100.0 79.6 4.928 6.190 1.262 23 8 yes 0.757 0 145 1 46 PRO QD 7 yes 100.0 44.2 0.175 0.396 0.221 26 15 no 0.572 0 1 1 46 PRO QG 14 no 100.0 41.3 0.782 1.894 1.113 20 6 yes 0.608 0 79 1 47 TRP QB 16 no 96.5 71.4 0.645 0.903 0.258 19 3 yes 2.258 3 3 1 48 CYS QB 22 no 100.0 82.3 2.556 3.104 0.548 17 3 yes 2.884 3 3 1 49 PHE QB 5 no 100.0 67.2 3.709 5.519 1.810 31 15 yes 0.790 0 82 1 49 PHE QD 4 yes 100.0 90.7 12.024 13.252 1.229 32 18 yes 0.917 0 208 1 49 PHE QE 65 yes 100.0 91.2 6.484 7.111 0.627 7 5 no 0.131 0 0 1 50 LYS QB 48 no 100.0 85.1 1.267 1.488 0.221 10 5 no 0.146 0 0 1 50 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 50 LYS QE 38 no 61.2 11.4 0.158 1.384 1.226 13 12 yes 1.725 48 82 1 50 LYS QG 47 yes 100.0 94.3 0.416 0.441 0.025 10 5 no 0.092 0 0 1 51 PRO QD 49 no 100.0 100.0 0.140 0.140 0.000 9 0 no 0.035 0 0 1 52 LEU QB 20 no 100.0 98.3 3.661 3.724 0.062 18 6 no 0.396 0 0 1 52 LEU QD 52 yes 100.0 94.6 1.163 1.230 0.067 9 4 no 0.447 0 0 1 53 GLN QB 67 no 60.0 50.5 0.174 0.345 0.171 6 2 yes 0.772 0 51 1 53 GLN QE 55 no 50.6 69.8 0.528 0.756 0.228 9 6 yes 1.409 9 14 1 53 GLN QG 59 yes 83.5 75.7 0.158 0.209 0.051 8 4 no 0.693 0 8 1 54 GLU QB 69 yes 92.9 89.7 2.230 2.488 0.257 5 0 yes 1.748 6 8 1 56 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 56 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 59 PHE QD 75 no 100.0 100.0 1.278 1.278 0.000 2 1 no 0.000 0 0 1 59 PHE QE 77 no 100.0 100.0 1.278 1.278 0.000 1 1 no 0.000 0 0 stop_ save_
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