NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
562748 | 2lwi | 18629 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwi save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 176 _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 15 _Stereo_assign_list.Total_e_low_states 1.274 _Stereo_assign_list.Total_e_high_states 1.274 _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 7 MET QG 8 no 100.0 0.0 0.000 0.035 0.035 12 0 no 0.231 0 0 1 9 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 10 TYR QB 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 LYS QB 79 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.173 0 0 1 11 LYS QG 175 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.194 0 0 1 12 LEU QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 LEU QD 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 VAL QG 73 no 100.0 0.0 0.000 0.056 0.056 6 0 no 0.462 0 0 1 14 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0 1 15 VAL QG 36 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.198 0 0 1 20 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.083 0 0 1 21 GLY QA 78 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.158 0 0 1 22 LYS QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 LEU QD 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0 1 27 ILE QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 GLN QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 GLN QE 135 no 0.0 0.0 0.000 0.006 0.006 4 4 no 0.187 0 0 1 28 GLN QG 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0 1 29 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 30 ILE QG 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 GLN QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 GLN QE 123 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.278 0 0 1 31 GLN QG 70 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.142 0 0 1 32 ASN QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0 1 33 HIS QB 122 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.181 0 0 1 34 PHE QB 77 no 0.0 0.0 0.000 0.006 0.006 6 4 no 0.187 0 0 1 35 VAL QG 35 no 100.0 0.0 0.000 0.149 0.149 8 0 no 0.484 0 0 1 36 ASP QB 69 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.268 0 0 1 39 ASP QB 21 no 100.0 0.0 0.000 0.033 0.033 10 4 no 0.239 0 0 1 40 PRO QD 42 no 100.0 0.0 0.000 0.018 0.018 8 4 no 0.225 0 0 1 41 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0 1 42 ILE QG 34 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.172 0 0 1 43 GLU QB 120 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.186 0 0 1 44 ASP QB 119 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.162 0 0 1 45 SER QB 68 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.222 0 0 1 47 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0 1 47 ARG QD 117 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.172 0 0 1 47 ARG QG 116 no 0.0 0.0 0.000 0.020 0.020 4 0 no 0.211 0 0 1 48 LYS QB 115 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0 1 48 LYS QD 67 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.138 0 0 1 48 LYS QG 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 49 GLN QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.067 0 0 1 50 VAL QG 20 no 100.0 0.0 0.000 0.050 0.050 10 0 no 0.339 0 0 1 51 VAL QG 114 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.223 0 0 1 52 ILE QG 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 ASP QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0 1 55 GLU QG 66 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.079 0 0 1 57 CYS QB 33 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.199 0 0 1 58 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 59 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 ASP QB 32 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.185 0 0 1 61 ILE QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 LEU QD 7 no 100.0 0.0 0.000 0.073 0.073 12 0 no 0.295 0 0 1 63 ASP QB 65 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.314 0 0 1 66 GLY QA 111 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0 1 67 GLN QB 163 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0 1 67 GLN QG 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0 1 69 GLU QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 TYR QB 64 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.200 0 0 1 73 MET QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 GLN QB 108 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.119 0 0 1 77 TYR QB 63 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.202 0 0 1 78 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 79 ARG QD 76 no 100.0 0.0 0.000 0.024 0.024 6 4 no 0.275 0 0 1 79 ARG QG 75 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.283 0 0 1 81 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 82 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0 1 82 GLU QG 12 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.173 0 0 1 83 GLY QA 22 no 100.0 0.0 0.000 0.016 0.016 10 8 no 0.217 0 0 1 85 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 85 LEU QD 4 no 100.0 0.0 0.000 0.019 0.019 14 4 no 0.266 0 0 1 86 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 87 VAL QG 61 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.218 0 0 1 88 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 90 ILE QG 18 no 100.0 0.0 0.000 0.015 0.015 10 0 no 0.185 0 0 1 91 ASN QB 59 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.277 0 0 1 91 ASN QD 106 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.272 0 0 1 92 ASN QB 58 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.182 0 0 1 92 ASN QD 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 94 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 95 SER QB 104 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.141 0 0 1 96 PHE QB 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 97 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 97 GLU QG 30 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.214 0 0 1 99 ILE QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 HIS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 101 GLN QE 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 101 GLN QG 101 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.192 0 0 1 102 TYR QB 56 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.200 0 0 1 103 ARG QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 103 ARG QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 104 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 105 GLN QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 105 GLN QE 55 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.178 0 0 1 105 GLN QG 99 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.570 0 1 1 107 LYS QB 98 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.188 0 0 1 107 LYS QD 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 107 LYS QG 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0 1 108 ARG QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 108 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0 1 109 VAL QG 2 no 86.7 0.0 0.000 0.052 0.052 18 8 no 0.346 0 0 1 110 LYS QD 152 no 0.0 0.0 0.000 0.021 0.021 2 0 no 0.374 0 0 1 110 LYS QE 39 no 100.0 0.0 0.000 0.053 0.053 8 4 no 0.332 0 0 1 110 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 111 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 112 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 113 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 114 ASP QB 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0 1 115 VAL QG 10 no 100.0 0.0 0.000 0.092 0.092 12 4 no 0.385 0 0 1 116 PRO QB 134 no 100.0 0.0 0.000 0.016 0.016 4 4 no 0.217 0 0 1 116 PRO QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 117 MET QG 29 no 100.0 0.0 0.000 0.028 0.028 8 0 no 0.272 0 0 1 118 VAL QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 119 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0 1 119 LEU QD 28 no 100.0 0.0 0.000 0.083 0.083 8 0 no 0.370 0 0 1 120 VAL QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 122 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 122 ASN QD 133 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.158 0 0 1 124 CYS QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 126 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 126 LEU QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 129 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0 1 129 ARG QD 51 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.145 0 0 1 131 VAL QG 1 no 100.0 0.0 0.000 0.005 0.005 18 4 no 0.105 0 0 1 132 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 132 GLU QG 17 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.154 0 0 1 134 ARG QB 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0 1 134 ARG QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 135 GLN QB 38 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.088 0 0 1 135 GLN QE 132 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 137 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 137 GLN QE 146 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.208 0 0 1 138 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 139 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0 1 139 LEU QD 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0 1 141 ARG QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 141 ARG QG 144 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0 1 143 TYR QB 16 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.209 0 0 1 144 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 145 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0 1 146 PRO QB 142 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0 1 146 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0 1 146 PRO QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 147 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 148 ILE QG 25 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.188 0 0 1 149 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 151 SER QB 85 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.215 0 0 1 153 LYS QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 153 LYS QD 84 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.322 0 0 1 153 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 153 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 156 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.054 0 0 1 156 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0 1 157 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 158 VAL QG 15 no 0.0 0.0 0.000 0.003 0.003 10 0 no 0.103 0 0 1 159 GLU QB 82 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.137 0 0 1 159 GLU QG 46 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.172 0 0 1 160 ASP QB 9 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.129 0 0 1 162 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0 1 163 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 165 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 165 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 166 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 167 ARG QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0 1 169 ILE QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 170 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0 1 171 GLN QB 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.127 0 0 1 171 GLN QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 172 HIS QB 80 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.230 0 0 stop_ save_
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