NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
605101 | 2n3l | 25650 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3l save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 63 _Stereo_assign_list.Swap_count 9 _Stereo_assign_list.Swap_percentage 14.3 _Stereo_assign_list.Deassign_count 35 _Stereo_assign_list.Deassign_percentage 55.6 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 89.524 _Stereo_assign_list.Total_e_high_states 171.277 _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 63 no 50.0 16.3 0.132 0.810 0.678 1 0 yes 2.190 5 10 1 6 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 7 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 8 GLU QB 21 no 55.0 2.4 0.012 0.481 0.470 7 0 yes 1.403 4 9 1 10 VAL QG 20 no 55.0 24.3 0.652 2.685 2.033 7 0 yes 2.329 11 21 1 11 SER QB 36 no 70.0 50.4 0.527 1.045 0.518 5 0 yes 1.568 6 17 1 12 ARG QG 46 no 85.0 0.3 0.000 0.011 0.011 3 0 no 0.311 0 0 1 13 ILE QG 45 no 70.0 11.6 0.345 2.983 2.638 3 0 yes 2.778 13 29 1 15 VAL QG 22 no 40.0 66.6 0.408 0.613 0.205 7 1 yes 1.336 8 8 1 16 GLY QA 48 no 100.0 77.0 2.183 2.834 0.651 3 1 no 0.466 0 0 1 18 LEU QB 49 yes 95.0 46.6 0.619 1.327 0.708 3 3 no 0.742 0 2 1 18 LEU QD 35 yes 85.0 7.7 0.156 2.034 1.878 5 0 yes 2.800 10 14 1 19 PRO QB 60 no 15.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0 1 19 PRO QD 56 no 100.0 77.2 0.033 0.043 0.010 2 2 no 0.742 0 2 1 21 HIS QB 59 yes 75.0 81.0 0.133 0.165 0.031 1 0 no 0.516 0 2 1 22 VAL QG 15 no 75.0 63.1 4.902 7.775 2.873 8 3 yes 1.731 13 27 1 23 SER QB 19 no 50.0 53.6 0.059 0.110 0.051 7 0 no 0.544 0 2 1 25 ARG QB 25 no 80.0 28.3 0.059 0.208 0.149 6 0 no 0.730 0 9 1 26 ASP QB 5 no 80.0 14.3 0.512 3.583 3.071 14 2 yes 1.562 8 33 1 27 VAL QG 2 yes 75.0 38.8 2.927 7.551 4.624 22 5 yes 2.645 33 71 1 28 GLU QB 4 no 95.0 43.7 3.615 8.268 4.652 14 2 yes 3.512 20 50 1 29 ASN QB 40 no 30.0 49.0 0.175 0.358 0.183 4 0 no 0.729 0 7 1 31 PHE QB 34 no 95.0 72.7 1.468 2.018 0.550 5 0 yes 2.117 3 11 1 32 ARG QB 33 no 90.0 43.2 0.031 0.073 0.041 5 0 no 0.689 0 2 1 32 ARG QG 28 no 45.0 15.7 0.976 6.205 5.230 6 1 yes 2.607 24 34 1 33 LYS QB 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0 1 33 LYS QG 18 yes 100.0 63.0 9.565 15.183 5.618 7 0 yes 3.182 27 31 1 34 TYR QB 32 yes 100.0 39.2 0.726 1.851 1.125 5 0 yes 2.261 8 12 1 35 GLY QA 53 no 65.0 12.8 0.119 0.923 0.805 2 0 yes 1.341 7 20 1 36 ASN QB 27 no 65.0 64.6 0.554 0.859 0.304 6 1 yes 2.013 4 12 1 38 LEU QD 8 no 65.0 26.7 0.411 1.539 1.127 12 3 yes 1.663 10 26 1 39 LYS QB 47 no 75.0 57.0 1.437 2.521 1.084 3 1 no 0.850 0 5 1 40 CYS QB 14 no 55.0 12.5 0.211 1.697 1.486 8 1 yes 1.021 1 13 1 41 ASP QB 9 no 90.0 59.4 3.764 6.340 2.576 10 2 yes 2.601 10 41 1 42 VAL QG 1 no 60.0 36.7 2.494 6.788 4.294 27 0 yes 2.727 35 124 1 43 LYS QB 17 no 100.0 82.7 1.494 1.807 0.313 7 0 yes 0.732 0 12 1 44 LYS QB 16 no 80.0 59.5 1.390 2.337 0.947 7 0 yes 2.053 4 14 1 46 VAL QG 44 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 51 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 ILE QG 11 no 100.0 71.0 3.296 4.641 1.345 9 2 yes 2.002 7 25 1 55 GLU QG 51 no 80.0 8.2 0.022 0.265 0.243 2 0 yes 1.117 1 10 1 56 PHE QB 58 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.144 0 0 1 57 GLU QG 12 yes 75.0 63.4 1.371 2.163 0.792 9 5 yes 2.415 4 8 1 58 ASP QB 26 no 55.0 57.2 0.885 1.547 0.662 6 1 yes 1.335 2 18 1 61 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 ASP QB 43 no 100.0 23.8 0.003 0.014 0.010 3 0 no 0.186 0 0 1 67 LYS QD 6 no 100.0 78.8 18.173 23.056 4.883 12 2 yes 1.787 18 41 1 68 GLU QG 3 no 70.0 13.6 1.108 8.145 7.037 15 2 yes 2.666 40 142 1 70 ASP QB 10 no 100.0 40.3 4.868 12.083 7.214 9 2 yes 2.745 29 59 1 72 CYS QB 24 no 70.0 34.4 2.343 6.801 4.458 7 2 yes 2.773 19 21 1 73 ASP QB 42 no 100.0 14.9 0.007 0.049 0.042 3 0 no 0.559 0 1 1 75 GLU QG 31 no 85.0 75.8 0.907 1.197 0.290 5 0 no 0.979 0 12 1 76 GLY QA 55 no 100.0 48.6 0.798 1.642 0.844 2 1 no 0.846 0 13 1 77 ASN QB 13 yes 85.0 49.6 1.184 2.385 1.201 8 1 yes 1.387 13 22 1 78 LYS QB 30 no 95.0 71.0 0.001 0.002 0.001 5 0 no 0.191 0 0 1 79 LEU QD 57 no 70.0 79.0 0.354 0.449 0.094 1 0 no 0.685 0 4 1 80 ARG QD 37 yes 75.0 13.2 0.206 1.566 1.360 5 1 yes 1.970 5 5 1 81 VAL QG 7 no 55.0 8.4 0.368 4.391 4.023 12 3 yes 2.451 22 53 1 82 GLU QB 23 no 75.0 48.4 3.552 7.336 3.783 7 2 yes 2.892 17 35 1 82 GLU QG 29 no 35.0 70.1 0.134 0.192 0.057 5 0 no 0.547 0 2 1 85 PHE QB 50 no 10.0 1.7 0.000 0.001 0.001 2 0 no 0.097 0 0 1 86 ASN QB 41 no 90.0 90.4 0.064 0.071 0.007 3 0 no 0.201 0 0 1 88 ARG QB 38 no 35.0 5.4 0.014 0.257 0.243 4 0 no 0.684 0 9 stop_ save_
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