NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
563282 | 2lud | 18517 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lud save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 129 _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 0.101 _Stereo_assign_list.Total_e_high_states 0.257 _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 LYS QG 129 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0 1 5 ASP QB 128 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.119 0 0 1 6 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.057 0 0 1 7 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0 1 8 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0 1 10 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0 1 10 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 11 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 PHE QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0 1 21 GLU QG 119 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 24 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 26 ASP QB 117 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0 1 29 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 LEU QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0 1 37 TYR QB 45 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.062 0 0 1 40 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 VAL QG 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.055 0 0 1 42 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 LEU QD 1 no 100.0 0.0 0.000 0.011 0.011 12 4 no 0.137 0 0 1 47 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 LEU QD 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0 1 48 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 VAL QG 41 no 80.0 84.2 0.015 0.017 0.003 4 0 no 0.072 0 0 1 50 ASP QB 40 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.124 0 0 1 53 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 54 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 ASP QB 39 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.097 0 0 1 56 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0 1 58 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 60 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 VAL QG 2 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.065 0 0 1 62 LYS QB 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0 1 64 TYR QB 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0 1 65 LEU QB 36 no 100.0 93.8 0.040 0.043 0.003 4 0 no 0.111 0 0 1 65 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 ARG QB 100 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0 1 75 VAL QG 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0 1 79 LEU QD 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0 1 80 ASP QB 15 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.096 0 0 1 81 ASN QB 97 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.131 0 0 1 82 LEU QD 35 no 100.0 81.3 0.017 0.021 0.004 4 0 no 0.096 0 0 1 83 MET QG 96 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.172 0 0 1 85 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 86 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0 1 89 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 95 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 106 LEU QB 33 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.113 0 0 1 110 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 112 LYS QB 32 no 100.0 98.2 0.044 0.045 0.001 4 0 no 0.065 0 0 1 113 PHE QB 4 no 90.0 88.7 0.008 0.009 0.001 8 0 no 0.067 0 0 1 115 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0 1 115 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 116 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0 1 120 GLU QB 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0 1 120 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 121 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 121 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 122 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 123 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 123 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 124 HIS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 134 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 134 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0 1 138 LYS QB 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.077 0 0 1 140 GLN QB 85 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0 1 140 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 141 HIS QB 12 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.070 0 0 1 142 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0 1 143 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 144 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 145 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 146 LYS QB 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0 1 147 LYS QB 8 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 148 PHE QB 24 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.051 0 0 1 151 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 151 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0 1 156 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 156 LEU QD 22 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.100 0 0 1 160 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0 1 164 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0 1 165 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 169 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 169 GLU QG 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.139 0 0 1 170 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 173 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 174 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 175 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 178 LYS QB 20 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.140 0 0 1 179 TRP QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 182 VAL QG 10 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.072 0 0 1 183 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 185 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 185 MET QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 186 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0 1 187 HIS QB 7 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.079 0 0 1 189 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 189 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 190 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0 1 190 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 191 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 191 GLU QG 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.133 0 0 1 194 GLU QB 63 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.122 0 0 1 195 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 196 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 202 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 202 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.057 0 0 1 203 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 205 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 205 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 206 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 208 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0 1 209 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 210 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 213 MET QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 214 MET QG 52 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0 1 217 LEU QB 51 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0 1 217 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 218 TYR QB 49 no 100.0 97.0 0.031 0.032 0.001 2 0 no 0.049 0 0 stop_ save_
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