NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
501546 | 2lak | 17530 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lak save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 95 _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 0.105 _Stereo_assign_list.Total_e_high_states 230.098 _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 6 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 PRO QD 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.158 0 0 1 7 GLU QG 51 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.238 0 0 1 9 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 VAL QG 17 no 100.0 100.0 9.354 9.355 0.000 18 0 no 0.071 0 0 1 11 VAL QG 6 no 100.0 100.0 8.760 8.763 0.003 30 5 no 0.135 0 0 1 13 ARG QB 24 no 0.0 0.0 0.000 0.001 0.001 12 10 no 0.095 0 0 1 13 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 13 ARG QG 84 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0 1 14 GLU QG 22 no 5.0 79.5 0.001 0.002 0.000 12 4 no 0.070 0 0 1 17 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 17 LEU QD 11 no 100.0 100.0 18.239 18.240 0.000 24 5 no 0.079 0 0 1 20 PRO QB 29 no 100.0 0.0 0.000 0.001 0.001 9 4 no 0.125 0 0 1 21 PRO QD 61 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.125 0 0 1 21 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 VAL QG 12 no 100.0 100.0 20.647 20.648 0.001 23 5 no 0.089 0 0 1 25 PHE QB 21 no 35.0 97.0 0.032 0.033 0.001 14 6 no 0.076 0 0 1 27 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 27 LEU QD 2 no 100.0 100.0 32.807 32.810 0.003 38 13 no 0.104 0 0 1 28 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 MET QG 27 no 30.0 92.4 0.010 0.010 0.001 10 6 no 0.092 0 0 1 30 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0 1 33 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 33 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 35 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 35 LEU QD 13 no 100.0 100.0 5.190 5.191 0.001 21 4 no 0.092 0 0 1 36 ARG QB 32 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.101 0 0 1 36 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 TRP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.051 0 0 1 44 VAL QG 30 no 80.0 99.8 1.326 1.328 0.002 8 0 no 0.107 0 0 1 51 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0 1 53 LEU QD 35 no 70.0 99.6 1.941 1.949 0.008 7 0 no 0.289 0 0 1 54 VAL QG 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.111 0 0 1 56 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 GLU QB 31 no 50.0 88.1 0.025 0.028 0.003 8 2 no 0.131 0 0 1 69 VAL QG 18 no 100.0 100.0 3.285 3.286 0.001 17 2 no 0.109 0 0 1 70 VAL QG 15 no 100.0 99.9 6.909 6.916 0.007 20 2 no 0.195 0 0 1 71 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.046 0 0 1 72 VAL QG 14 no 100.0 99.8 0.695 0.697 0.002 21 7 no 0.076 0 0 1 74 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 LEU QB 93 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.049 0 0 1 85 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 86 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0 1 87 VAL QG 20 no 100.0 99.7 2.562 2.569 0.007 15 4 no 0.221 0 0 1 88 PRO QB 64 no 25.0 100.0 0.004 0.004 0.000 3 3 no 0.000 0 0 1 89 PRO QD 63 no 25.0 100.0 0.004 0.004 0.000 3 3 no 0.000 0 0 1 92 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 93 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 93 LEU QD 16 no 100.0 99.8 2.300 2.305 0.005 19 4 no 0.224 0 0 1 94 VAL QG 19 no 100.0 100.0 8.421 8.423 0.002 15 4 no 0.175 0 0 1 96 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 97 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0 1 98 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 98 LEU QD 7 no 100.0 100.0 23.559 23.561 0.002 29 8 no 0.081 0 0 1 99 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 100 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 101 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.047 0 0 1 106 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 106 LEU QD 9 no 100.0 99.9 8.802 8.810 0.008 26 12 no 0.246 0 0 1 107 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 107 LEU QD 10 no 100.0 100.0 16.740 16.740 0.000 26 13 no 0.038 0 0 1 108 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0 1 109 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.078 0 0 1 109 LEU QD 3 no 100.0 100.0 10.215 10.216 0.001 35 15 no 0.072 0 0 1 111 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 114 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 114 LEU QD 5 no 100.0 100.0 13.012 13.018 0.006 32 12 no 0.221 0 0 1 115 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.079 0 0 1 116 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 119 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.048 0 0 1 120 CYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 123 HIS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 124 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 127 TRP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 129 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 130 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 131 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 131 LEU QD 8 no 100.0 100.0 8.466 8.466 0.001 27 13 no 0.095 0 0 1 132 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 134 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 134 LEU QD 1 no 100.0 100.0 16.026 16.027 0.001 39 22 no 0.102 0 0 1 136 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 136 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 137 VAL QG 4 no 100.0 99.9 10.660 10.670 0.010 33 9 no 0.223 0 0 1 141 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 141 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 143 PRO QG 43 no 100.0 6.4 0.000 0.003 0.003 5 1 no 0.174 0 0 1 145 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 146 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 147 PRO QD 44 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.279 0 0 1 149 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 151 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0 stop_ save_
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