NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
372233 | 1d1d | 4384 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d1d save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 135 _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 0.006 _Stereo_assign_list.Total_e_high_states 41.075 _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 36 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0 1 38 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 40 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 LEU QD 19 no 90.0 100.0 1.970 1.970 0.000 15 2 no 0.000 0 0 1 43 ARG QG 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 44 LEU QD 49 no 95.0 100.0 1.917 1.917 0.000 7 2 no 0.000 0 0 1 48 VAL QG 26 no 40.0 100.0 0.020 0.020 0.000 11 1 no 0.000 0 0 1 49 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 53 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 62 VAL QG 4 no 95.0 100.0 0.114 0.114 0.000 32 9 no 0.000 0 0 1 63 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 63 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0 1 65 LEU QD 12 no 25.0 100.0 0.000 0.000 0.000 23 7 no 0.000 0 0 1 66 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0 1 69 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 70 LEU QD 20 no 100.0 100.0 0.545 0.545 0.000 15 4 no 0.000 0 0 1 71 LEU QD 29 no 95.0 100.0 0.442 0.442 0.000 10 2 no 0.000 0 0 1 72 PRO QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 VAL QG 9 no 100.0 100.0 1.858 1.858 0.000 26 2 no 0.000 0 0 1 77 ASN QD 58 no 100.0 100.0 0.206 0.206 0.000 6 1 no 0.013 0 0 1 78 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 78 LEU QD 13 no 100.0 100.0 2.013 2.013 0.000 22 12 no 0.000 0 0 1 80 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0 1 80 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 VAL QG 36 no 65.0 100.0 0.057 0.057 0.000 8 1 no 0.000 0 0 1 83 LEU QD 34 no 100.0 100.0 0.776 0.776 0.000 8 0 no 0.000 0 0 1 87 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0 1 92 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 95 TRP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 97 VAL QG 18 no 100.0 100.0 1.753 1.753 0.000 16 8 no 0.000 0 0 1 98 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 98 GLN QG 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 99 LEU QD 7 no 100.0 100.0 1.053 1.053 0.000 29 12 no 0.000 0 0 1 100 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 102 VAL QG 15 no 5.0 100.0 0.001 0.001 0.000 17 3 no 0.000 0 0 1 103 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 109 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 110 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 112 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0 1 113 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 113 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 115 ASN QD 56 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0 1 116 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 118 GLY QA 112 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0 1 121 GLU QB 46 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.055 0 0 1 124 ASN QD 62 no 95.0 99.5 0.277 0.279 0.002 5 0 no 0.161 0 0 1 125 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 125 LEU QD 11 no 100.0 100.0 0.118 0.118 0.000 24 9 no 0.000 0 0 1 128 LEU QD 16 no 95.0 100.0 0.274 0.274 0.000 17 4 no 0.000 0 0 1 131 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 131 LEU QD 135 no 50.0 100.0 0.422 0.422 0.000 1 0 no 0.000 0 0 1 134 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 136 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0 1 139 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 141 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 145 LEU QD 38 no 100.0 100.0 1.969 1.969 0.000 8 2 no 0.000 0 0 1 146 LEU QD 70 no 100.0 100.0 0.145 0.145 0.000 4 0 no 0.000 0 0 1 148 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 151 LEU QD 17 no 100.0 100.0 4.332 4.332 0.000 17 6 no 0.000 0 0 1 152 VAL QG 24 no 100.0 100.0 4.323 4.323 0.000 12 2 no 0.000 0 0 1 159 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 159 LEU QD 10 no 100.0 100.0 0.973 0.973 0.000 26 13 no 0.000 0 0 1 162 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 163 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 164 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 164 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 165 VAL QG 45 no 90.0 100.0 0.137 0.137 0.000 8 4 no 0.000 0 0 1 168 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 168 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 175 TRP QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 180 GLN QE 134 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 181 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 182 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.032 0 0 1 182 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 184 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0 1 185 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0 1 186 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 187 VAL QG 21 no 65.0 100.0 0.461 0.461 0.000 14 4 no 0.000 0 0 1 191 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 191 ASN QD 39 no 95.0 100.0 0.221 0.221 0.000 8 3 no 0.000 0 0 1 192 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 192 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 193 LEU QD 3 no 100.0 100.0 0.142 0.142 0.000 35 8 no 0.000 0 0 1 197 VAL QG 2 no 100.0 100.0 4.326 4.326 0.000 37 17 no 0.000 0 0 1 198 GLU QG 60 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0 1 202 LEU QD 6 no 100.0 100.0 1.086 1.086 0.000 31 14 no 0.000 0 0 1 203 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 203 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 204 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 207 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 207 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.023 0 0 1 207 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 209 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 210 VAL QG 14 no 100.0 100.0 1.676 1.676 0.000 19 7 no 0.000 0 0 1 211 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 212 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 213 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 214 CYS QB 50 no 100.0 100.0 1.168 1.168 0.000 7 4 no 0.000 0 0 1 215 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 216 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 216 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 217 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 218 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 218 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 219 SER QB 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.167 0 0 1 220 GLN QE 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.032 0 0 1 225 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 226 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 226 LEU QD 8 no 100.0 100.0 0.480 0.480 0.000 28 8 no 0.000 0 0 1 227 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 231 PRO QB 41 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.098 0 0 1 231 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 234 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 234 LEU QD 5 no 90.0 100.0 0.100 0.100 0.000 31 8 no 0.000 0 0 1 237 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 237 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 239 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 240 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 244 VAL QG 1 no 100.0 100.0 3.888 3.888 0.000 38 16 no 0.000 0 0 1 245 LEU QD 23 no 100.0 100.0 1.825 1.825 0.000 13 5 no 0.000 0 0 1 246 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 247 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 247 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 248 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 248 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 stop_ save_
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