NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
503324 | 2l9n | 17479 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9n save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 69 _Stereo_assign_list.Swap_count 6 _Stereo_assign_list.Swap_percentage 8.7 _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 0.027 _Stereo_assign_list.Total_e_high_states 13.331 _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 14 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0 1 14 LEU QD 17 no 90.0 100.0 0.506 0.506 0.000 16 2 no 0.000 0 0 1 17 VAL QG 18 no 100.0 100.0 2.786 2.786 0.000 15 1 no 0.000 0 0 1 19 VAL QG 11 no 60.0 99.7 0.026 0.027 0.000 20 3 no 0.040 0 0 1 20 VAL QG 10 no 100.0 99.9 1.953 1.954 0.001 22 4 no 0.105 0 0 1 23 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 27 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0 1 29 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 19 2 no 0.000 0 0 1 33 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 15 7 no 0.000 0 0 1 34 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 38 VAL QG 6 no 100.0 99.9 0.396 0.397 0.000 26 8 no 0.092 0 0 1 39 VAL QG 37 no 55.0 100.0 0.172 0.172 0.000 10 0 no 0.000 0 0 1 41 TRP QB 24 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.080 0 0 1 45 VAL QG 52 no 5.0 100.0 0.006 0.006 0.000 6 0 no 0.000 0 0 1 47 LYS QB 38 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.080 0 0 1 48 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0 1 49 LEU QD 13 no 95.0 99.6 0.821 0.825 0.004 19 3 no 0.147 0 0 1 52 VAL QG 7 no 100.0 100.0 0.000 0.000 0.000 25 11 no 0.053 0 0 1 53 LEU QD 1 no 95.0 99.6 0.170 0.171 0.001 47 12 no 0.108 0 0 1 54 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 56 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 13 1 no 0.000 0 0 1 57 SER QB 14 yes 100.0 100.0 2.157 2.157 0.000 19 6 no 0.012 0 0 1 58 VAL QG 3 no 100.0 100.0 1.206 1.206 0.000 32 4 no 0.000 0 0 1 59 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0 1 60 VAL QG 8 no 15.0 100.0 0.001 0.001 0.000 23 0 no 0.000 0 0 1 62 VAL QG 2 no 100.0 99.9 0.134 0.134 0.000 37 2 no 0.040 0 0 1 64 LYS QB 28 no 100.0 100.0 0.000 0.000 0.000 13 0 no 0.014 0 0 1 67 VAL QG 5 no 100.0 0.0 0.000 0.017 0.017 26 6 no 0.000 0 0 1 69 LYS QB 27 yes 100.0 100.0 0.201 0.201 0.000 13 0 no 0.005 0 0 1 73 LEU QB 36 no 35.0 100.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 77 PHE QB 9 no 100.0 100.0 0.005 0.005 0.000 22 0 no 0.155 0 0 1 80 ASP QB 35 no 100.0 100.0 0.017 0.017 0.000 10 0 no 0.359 0 0 1 86 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 90 LEU QD 4 no 95.0 100.0 0.303 0.303 0.000 28 13 no 0.000 0 0 1 96 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0 1 97 VAL QG 53 no 5.0 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0 1 117 VAL QG 47 no 10.0 100.0 0.019 0.019 0.000 8 0 no 0.000 0 0 1 122 VAL QG 31 no 100.0 100.0 0.539 0.539 0.000 12 0 no 0.059 0 0 1 132 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 134 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 139 MET QG 58 yes 95.0 100.0 0.908 0.908 0.000 5 0 no 0.012 0 0 1 141 ASP QB 30 no 10.0 100.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 146 VAL QG 33 no 25.0 100.0 0.021 0.021 0.000 11 0 no 0.000 0 0 1 147 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 149 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 157 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0 1 157 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0 1 158 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 159 VAL QG 45 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 162 GLN QG 26 no 100.0 100.0 0.035 0.035 0.000 13 0 no 0.537 0 1 1 163 LEU QD 20 no 75.0 100.0 0.343 0.343 0.000 14 0 no 0.032 0 0 1 176 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 180 LEU QB 62 yes 100.0 100.0 0.147 0.147 0.000 3 0 no 0.000 0 0 1 182 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 188 LEU QB 32 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.008 0 0 1 192 LEU QD 25 no 60.0 93.4 0.017 0.018 0.001 13 0 no 0.139 0 0 1 211 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 213 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 220 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 225 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 229 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 233 LYS QB 51 no 100.0 100.0 0.079 0.079 0.000 6 0 no 0.752 0 3 1 238 VAL QG 41 no 70.0 100.0 0.044 0.044 0.000 9 0 no 0.000 0 0 1 241 LEU QB 40 yes 95.0 100.0 0.150 0.150 0.000 9 0 no 0.003 0 0 1 244 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 245 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 248 ASP QB 54 yes 95.0 100.0 0.140 0.140 0.000 5 0 no 0.033 0 0 1 251 PHE QB 39 no 100.0 100.0 0.001 0.001 0.000 9 0 no 0.167 0 0 1 252 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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