NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
609824 | 5lw8 | 34043 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lw8 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 87 _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 0.416 _Stereo_assign_list.Total_e_high_states 52.084 _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 ASN QB 30 no 100.0 99.6 0.887 0.891 0.004 6 0 no 0.083 0 0 1 2 ASN QD 32 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.069 0 0 1 3 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 5 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 LEU QD 13 no 5.0 0.0 0.000 0.002 0.002 10 4 no 0.114 0 0 1 6 MET QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 MET QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 LYS QE 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.063 0 0 1 8 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 9 GLN QB 16 no 100.0 99.9 2.767 2.769 0.002 9 0 no 0.068 0 0 1 9 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 ILE QG 19 no 100.0 100.0 4.380 4.380 0.000 8 0 no 0.031 0 0 1 13 SER QB 80 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.132 0 0 1 14 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 15 LYS QB 5 no 100.0 100.0 0.780 0.780 0.000 11 0 no 0.039 0 0 1 15 LYS QG 58 no 85.0 100.0 0.283 0.283 0.000 3 0 no 0.045 0 0 1 16 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0 1 17 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 25 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0 1 26 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 27 ILE QG 21 no 100.0 99.9 0.733 0.734 0.000 7 0 no 0.082 0 0 1 28 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 29 GLY QA 22 no 90.0 99.2 0.295 0.297 0.002 7 2 no 0.121 0 0 1 30 GLU QG 27 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.091 0 0 1 31 VAL QG 1 no 100.0 100.0 4.318 4.318 0.001 22 4 no 0.056 0 0 1 32 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0 1 34 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.022 0 0 1 35 PHE QB 3 no 100.0 99.4 3.855 3.877 0.022 16 2 no 0.187 0 0 1 37 ILE QG 72 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.150 0 0 1 38 ASN QB 4 no 100.0 95.0 3.129 3.295 0.166 13 2 no 0.925 0 5 1 38 ASN QD 2 no 100.0 99.9 1.397 1.400 0.002 19 4 no 0.094 0 0 1 40 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 42 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.020 0 0 1 43 VAL QG 18 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.088 0 0 1 45 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 46 ILE QG 20 no 100.0 100.0 4.685 4.687 0.002 8 2 no 0.085 0 0 1 47 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0 1 48 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 49 VAL QG 10 no 100.0 100.0 12.613 12.613 0.000 10 2 no 0.018 0 0 1 50 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0 1 51 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 52 ASN QD 53 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.121 0 0 1 55 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0 1 58 ASN QB 7 no 100.0 100.0 1.010 1.010 0.000 11 2 no 0.000 0 0 1 58 ASN QD 12 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.100 0 0 1 59 HIS QB 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0 1 62 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 LEU QD 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0 1 63 GLU QB 67 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.136 0 0 1 63 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 LYS QE 40 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0 1 66 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0 1 71 LEU QB 11 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.092 0 0 1 71 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 72 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0 1 73 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 74 LYS QG 14 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.038 0 0 1 75 PRO QB 34 no 100.0 100.0 1.791 1.791 0.000 5 2 no 0.021 0 0 1 75 PRO QD 6 no 100.0 99.4 1.155 1.162 0.007 11 2 no 0.165 0 0 1 75 PRO QG 59 no 100.0 100.0 0.758 0.758 0.000 3 1 no 0.019 0 0 1 76 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 1 77 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 VAL QG 8 no 100.0 97.4 6.714 6.893 0.179 11 3 no 0.919 0 5 1 80 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 1 81 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0 1 82 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 84 PRO QD 33 no 100.0 100.0 0.118 0.118 0.000 5 0 no 0.012 0 0 1 85 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0 1 87 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 SER QB 23 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.097 0 0 1 89 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.062 0 0 1 89 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 90 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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