NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
485048 | 2jxx | 15576 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jxx save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 86 _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 1.654 _Stereo_assign_list.Total_e_high_states 119.441 _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 21 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 GLN QG 63 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.180 0 0 1 26 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 26 LEU QD 24 no 95.0 0.0 0.000 0.005 0.005 22 6 no 0.135 0 0 1 27 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 LEU QB 26 no 100.0 98.5 1.401 1.422 0.021 22 8 no 0.265 0 0 1 28 LEU QD 28 no 100.0 0.0 0.000 0.003 0.003 22 12 no 0.200 0 0 1 30 VAL QG 2 no 100.0 99.6 13.734 13.783 0.049 51 15 no 0.227 0 0 1 31 GLN QB 42 no 100.0 100.0 2.110 2.110 0.001 16 3 no 0.084 0 0 1 31 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.070 0 0 1 32 GLY QA 18 no 100.0 99.6 1.214 1.218 0.004 25 5 no 0.127 0 0 1 36 HIS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 37 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0 1 39 LEU QB 12 no 100.0 99.0 2.376 2.400 0.024 26 6 no 0.230 0 0 1 39 LEU QD 35 no 90.0 0.0 0.000 0.038 0.038 18 4 no 0.308 0 0 1 40 GLU QB 54 no 100.0 99.1 0.909 0.917 0.008 9 1 no 0.215 0 0 1 40 GLU QG 46 no 100.0 93.9 0.775 0.825 0.050 14 1 no 0.360 0 0 1 41 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0 1 42 SER QB 57 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.239 0 0 1 43 LEU QB 36 no 100.0 1.1 0.000 0.001 0.001 18 7 no 0.090 0 0 1 43 LEU QD 5 no 100.0 98.6 3.334 3.380 0.046 37 13 no 0.254 0 0 1 44 SER QB 62 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.180 0 0 1 45 ARG QB 48 no 100.0 99.4 0.894 0.900 0.005 11 2 no 0.169 0 0 1 46 ASP QB 52 no 100.0 0.0 0.000 0.317 0.317 10 4 no 0.889 0 9 1 48 PRO QB 17 no 100.0 92.5 2.157 2.332 0.175 25 5 no 0.531 0 1 1 48 PRO QD 41 no 100.0 93.9 0.740 0.788 0.048 16 3 no 0.310 0 0 1 48 PRO QG 22 no 100.0 98.2 9.041 9.209 0.168 22 4 no 0.417 0 0 1 49 LEU QB 10 no 100.0 100.0 1.118 1.118 0.000 28 13 no 0.026 0 0 1 49 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 50 LYS QB 38 no 100.0 99.4 2.310 2.322 0.013 18 8 no 0.162 0 0 1 50 LYS QD 65 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.084 0 0 1 52 LEU QB 9 no 100.0 100.0 1.205 1.205 0.000 29 15 no 0.059 0 0 1 52 LEU QD 1 no 100.0 100.0 24.639 24.643 0.003 55 20 no 0.120 0 0 1 53 MET QG 23 no 100.0 100.0 2.018 2.019 0.000 22 5 no 0.050 0 0 1 54 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 HIS QB 31 no 100.0 99.3 1.216 1.224 0.008 20 4 no 0.143 0 0 1 56 TYR QB 8 no 100.0 100.0 1.381 1.381 0.000 29 11 no 0.018 0 0 1 57 GLU QB 13 no 100.0 99.5 1.707 1.715 0.008 26 8 no 0.151 0 0 1 57 GLU QG 16 no 100.0 99.7 5.111 5.127 0.016 25 5 no 0.256 0 0 1 58 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 60 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 GLY QA 50 no 100.0 100.0 0.750 0.750 0.000 10 0 no 0.080 0 0 1 62 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 66 LYS QB 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0 1 66 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 67 LEU QB 20 no 100.0 99.8 3.304 3.309 0.005 25 11 no 0.179 0 0 1 67 LEU QD 4 no 100.0 99.4 4.511 4.537 0.026 43 16 no 0.210 0 0 1 68 SER QB 7 no 100.0 98.6 0.930 0.943 0.013 30 5 no 0.210 0 0 1 69 PHE QB 11 no 100.0 100.0 0.713 0.713 0.000 27 8 no 0.000 0 0 1 70 PHE QB 45 no 100.0 100.0 2.272 2.272 0.000 15 1 no 0.066 0 0 1 71 PHE QB 19 no 100.0 99.8 1.161 1.163 0.002 25 11 no 0.111 0 0 1 72 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 73 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 75 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 LEU QB 15 no 100.0 99.6 2.584 2.594 0.010 26 15 no 0.185 0 0 1 76 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.034 0 0 1 78 GLY QA 14 no 60.0 91.2 0.077 0.085 0.007 26 9 no 0.209 0 0 1 79 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 79 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 80 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 81 LEU QD 6 no 100.0 92.5 5.217 5.638 0.421 35 15 no 0.889 0 9 1 82 PRO QB 25 no 100.0 99.7 1.690 1.694 0.005 22 8 no 0.160 0 0 1 82 PRO QD 29 no 100.0 100.0 2.331 2.332 0.001 21 5 no 0.060 0 0 1 82 PRO QG 40 no 40.0 57.0 0.012 0.020 0.009 17 5 no 0.169 0 0 1 84 ASP QB 32 no 90.0 99.6 0.742 0.746 0.003 19 3 no 0.124 0 0 1 85 LEU QB 30 no 100.0 99.5 0.622 0.626 0.003 21 7 no 0.144 0 0 1 85 LEU QD 3 no 100.0 98.2 6.313 6.430 0.117 44 20 no 0.413 0 0 1 86 GLY QA 69 no 100.0 100.0 0.452 0.452 0.000 4 0 no 0.000 0 0 1 87 MET QB 27 no 100.0 99.4 0.267 0.269 0.002 22 9 no 0.128 0 0 1 87 MET QG 59 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.102 0 0 1 88 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 89 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 90 GLY QA 68 no 100.0 99.9 0.524 0.524 0.001 5 0 no 0.088 0 0 1 91 ASP QB 39 no 100.0 100.0 1.629 1.629 0.000 17 1 no 0.034 0 0 1 92 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 92 LEU QD 43 no 0.0 0.0 0.000 0.000 0.000 16 6 no 0.070 0 0 1 93 ILE QG 33 no 100.0 100.0 2.020 2.021 0.001 19 5 no 0.111 0 0 1 94 GLU QG 44 no 100.0 35.2 0.000 0.001 0.000 15 1 no 0.066 0 0 1 95 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.000 0 0 1 96 TRP QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.072 0 0 1 97 GLY QA 49 no 85.0 99.6 0.274 0.275 0.001 11 5 no 0.096 0 0 stop_ save_
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