NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
369696 | 1beg | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1beg save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 24 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 4.2 _Stereo_assign_list.Model_count 18 _Stereo_assign_list.Total_e_low_states 0.590 _Stereo_assign_list.Total_e_high_states 5.920 _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 3 CYS QB 14 no 100.0 96.3 0.064 0.067 0.002 10 1 no 0.105 0 0 1 7 GLN QB 9 no 100.0 99.8 0.351 0.352 0.001 12 1 no 0.048 0 0 1 12 TYR QB 13 no 66.7 100.0 0.006 0.006 0.000 10 0 no 0.000 0 0 1 15 LEU QD 21 no 16.7 100.0 0.009 0.009 0.000 5 0 no 0.000 0 0 1 16 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 21 ASP QB 12 no 100.0 99.9 1.755 1.756 0.001 10 0 no 0.058 0 0 1 24 PHE QB 10 no 94.4 99.7 0.237 0.237 0.001 11 0 no 0.065 0 0 1 27 CYS QB 18 no 83.3 62.5 0.013 0.020 0.008 9 0 no 0.546 0 1 1 30 ASP QB 17 no 83.3 98.5 0.034 0.035 0.001 9 0 no 0.098 0 0 1 32 GLY QA 22 no 50.0 80.6 0.002 0.002 0.000 4 0 no 0.056 0 0 1 33 TYR QB 16 no 5.6 88.7 0.018 0.020 0.002 9 0 no 0.087 0 0 1 41 LEU QD 11 no 27.8 100.0 0.010 0.010 0.000 10 0 no 0.000 0 0 1 42 PRO QD 20 no 50.0 100.0 0.009 0.009 0.000 5 0 no 0.007 0 0 1 47 TYR QB 7 no 27.8 100.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 49 LEU QB 15 no 100.0 99.6 0.202 0.203 0.001 9 0 no 0.066 0 0 1 50 MET QB 2 no 66.7 4.6 0.019 0.406 0.387 15 0 yes 0.953 0 10 1 60 ILE QG 1 no 100.0 87.6 1.271 1.451 0.180 23 2 no 0.779 0 5 1 64 VAL QG 5 no 100.0 100.0 0.087 0.087 0.000 14 0 no 0.000 0 0 1 69 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 83 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.073 0 0 1 85 TYR QB 6 no 100.0 99.8 1.096 1.098 0.003 13 0 no 0.062 0 0 1 87 TYR QB 4 no 72.2 99.9 0.149 0.149 0.000 14 0 no 0.032 0 0 1 91 PHE QB 3 no 94.4 0.0 0.000 0.002 0.002 15 2 no 0.068 0 0 stop_ save_
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