NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
649183 | 6vee | 30704 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6vee save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 119 _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 0.256 _Stereo_assign_list.Total_e_high_states 13.885 _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 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 5 TRP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 11 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 12 LEU QD 4 no 100.0 0.0 0.000 0.013 0.013 18 8 no 0.264 0 0 1 15 VAL QG 28 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.302 0 0 1 16 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 16 ASN QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 20 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.030 0 0 1 24 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 ASN QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0 1 26 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 TRP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 GLN QE 27 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.108 0 0 1 34 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 36 GLN QB 11 no 80.0 100.0 0.822 0.822 0.000 11 0 no 0.000 0 0 1 36 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 18 0 no 0.094 0 0 1 40 ARG QB 26 no 0.0 0.0 0.000 0.032 0.032 8 0 no 0.345 0 0 1 42 LEU QD 25 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.060 0 0 1 44 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 47 PRO QD 31 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.174 0 0 1 54 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0 1 58 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 63 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.094 0 0 1 67 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0 1 68 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 HIS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.038 0 0 1 76 ILE QG 35 no 100.0 99.9 1.378 1.380 0.001 7 0 no 0.103 0 0 1 77 VAL QG 1 no 100.0 99.3 4.929 4.964 0.035 32 4 no 0.382 0 0 1 78 LYS QG 24 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.137 0 0 1 80 LYS QG 45 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.224 0 0 1 81 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 82 VAL QG 8 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.071 0 0 1 89 VAL QG 44 no 100.0 0.0 0.000 0.067 0.067 6 0 no 0.336 0 0 1 91 PRO QB 82 no 100.0 97.1 0.383 0.395 0.012 3 0 no 0.339 0 0 1 91 PRO QD 43 no 100.0 99.9 0.565 0.565 0.000 6 0 no 0.081 0 0 1 93 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 94 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 94 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 97 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 99 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0 1 99 GLN QE 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.058 0 0 1 99 GLN QG 10 no 100.0 0.0 0.000 0.007 0.007 12 4 no 0.267 0 0 1 100 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0 1 101 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 104 ASN QD 101 no 25.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0 1 108 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 109 TYR QB 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.022 0 0 1 110 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 112 LYS QD 5 no 100.0 99.4 0.853 0.859 0.006 17 2 no 0.199 0 0 1 118 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 119 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 123 ARG QB 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.141 0 0 1 126 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 128 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0 1 128 ARG QG 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.166 0 0 1 131 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 131 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 133 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 134 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 135 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 136 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 138 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 139 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 139 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 140 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 140 LEU QD 32 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0 1 141 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 142 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 143 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 144 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 144 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 145 LEU QB 13 no 100.0 99.9 0.986 0.987 0.001 11 4 no 0.102 0 0 1 145 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 148 CYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 153 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 154 ASP QB 62 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.142 0 0 1 156 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 157 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 157 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0 1 159 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 160 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 161 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 161 LEU QD 6 no 0.0 0.0 0.000 0.005 0.005 14 4 no 0.264 0 0 1 162 PRO QB 12 no 100.0 99.2 0.807 0.813 0.006 11 4 no 0.161 0 0 1 163 LYS QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 164 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0 1 166 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 168 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 168 LEU QD 9 no 100.0 0.0 0.000 0.014 0.014 12 4 no 0.260 0 0 1 169 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 171 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 173 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 174 GLN QE 58 no 95.0 99.6 0.344 0.345 0.001 4 0 no 0.109 0 0 1 174 GLN QG 36 no 100.0 100.0 0.664 0.664 0.000 6 0 no 0.000 0 0 1 175 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0 1 176 PRO QB 78 no 80.0 99.9 0.831 0.832 0.001 4 2 no 0.113 0 0 1 176 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 177 PRO QB 55 no 100.0 100.0 0.080 0.080 0.000 5 0 no 0.000 0 0 1 177 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 179 LEU QD 2 no 100.0 98.2 0.982 1.000 0.018 20 6 no 0.297 0 0 1 181 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 184 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 187 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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