NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
596671 | 2n68 | 25754 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n68 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 27 _Stereo_assign_list.Swap_count 11 _Stereo_assign_list.Swap_percentage 40.7 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 14.8 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 4.621 _Stereo_assign_list.Total_e_high_states 20.689 _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 1 GLY QA 1 no 35.0 3.4 0.038 1.103 1.065 13 2 yes 1.347 7 18 1 2 LEU QB 12 no 55.0 28.6 0.128 0.447 0.319 5 2 yes 0.779 0 11 1 2 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 3 SER QB 7 yes 95.0 97.4 4.959 5.092 0.133 7 2 no 0.538 0 2 1 4 GLN QB 8 yes 85.0 84.8 0.632 0.746 0.114 6 0 yes 1.105 1 3 1 4 GLN QE 26 no 55.0 99.8 0.306 0.306 0.001 1 0 no 0.102 0 0 1 5 GLY QA 3 yes 95.0 62.2 0.903 1.451 0.548 8 4 no 0.373 0 0 1 6 VAL QG 23 no 5.0 93.5 0.001 0.001 0.000 3 0 no 0.036 0 0 1 7 GLU QB 6 yes 75.0 80.2 1.347 1.679 0.332 7 0 no 0.890 0 8 1 7 GLU QG 25 yes 95.0 97.8 0.228 0.233 0.005 1 0 no 0.228 0 0 1 8 PRO QB 22 no 90.0 97.7 0.021 0.022 0.000 3 0 no 0.419 0 0 1 8 PRO QD 17 no 100.0 100.0 0.056 0.056 0.000 4 0 no 0.886 0 1 1 8 PRO QG 21 yes 90.0 24.2 0.267 1.104 0.837 3 0 yes 1.135 5 22 1 9 ASP QB 10 yes 100.0 89.7 1.616 1.802 0.186 6 2 no 0.654 0 8 1 10 ILE QG 16 no 65.0 70.0 0.115 0.164 0.049 4 0 no 0.902 0 6 1 11 GLY QA 15 yes 85.0 91.0 0.758 0.833 0.075 4 0 no 0.790 0 2 1 12 GLN QB 5 no 80.0 39.7 0.064 0.161 0.097 7 0 no 0.735 0 8 1 14 TYR QB 2 yes 100.0 78.2 2.235 2.858 0.623 10 3 no 0.215 0 0 1 15 PHE QB 20 yes 100.0 99.7 1.289 1.293 0.003 3 0 no 0.193 0 0 1 16 GLU QB 18 no 100.0 83.4 0.216 0.259 0.043 4 1 no 0.538 0 2 1 17 GLU QB 9 yes 95.0 91.0 0.696 0.765 0.069 6 2 no 0.431 0 0 1 17 GLU QG 14 no 70.0 44.4 0.076 0.172 0.095 4 0 no 0.873 0 6 1 19 ARG QB 4 no 85.0 90.3 0.081 0.089 0.009 7 0 no 0.755 0 3 1 20 ILE QG 19 no 90.0 59.2 0.006 0.010 0.004 3 0 no 0.446 0 0 1 21 ASN QB 11 no 5.0 88.4 0.001 0.001 0.000 5 1 no 0.043 0 0 1 21 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 22 GLN QB 13 no 85.0 70.2 0.031 0.044 0.013 4 0 no 0.507 0 1 stop_ save_
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