NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
638406 | 6aas | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6aas save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 16 _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 0.127 _Stereo_assign_list.Total_e_high_states 88.353 _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 G Q2 16 no 100.0 100.0 5.698 5.699 0.001 2 0 no 0.029 0 0 1 2 G Q2 15 no 100.0 100.0 5.568 5.569 0.001 2 0 no 0.038 0 0 1 4 A Q6 14 no 100.0 99.8 5.500 5.512 0.013 2 0 no 0.112 0 0 1 5 A Q6 13 no 100.0 99.9 5.325 5.329 0.004 2 0 no 0.064 0 0 1 6 G Q2 12 no 100.0 100.0 5.718 5.719 0.001 2 0 no 0.033 0 0 1 8 G Q2 11 no 100.0 100.0 5.492 5.493 0.001 2 0 no 0.042 0 0 1 10 A Q6 10 no 100.0 99.8 5.387 5.399 0.011 2 0 no 0.114 0 0 1 11 C Q4 9 no 100.0 99.8 5.946 5.958 0.012 2 0 no 0.114 0 0 1 13 G Q2 8 no 100.0 99.1 4.319 4.358 0.039 2 0 no 0.372 0 0 1 17 A Q6 7 no 100.0 100.0 4.925 4.926 0.000 2 0 no 0.056 0 0 1 18 G Q2 6 no 100.0 100.0 5.424 5.424 0.000 2 0 no 0.024 0 0 1 21 C Q4 5 no 100.0 99.8 5.746 5.756 0.011 2 0 no 0.106 0 0 1 22 A Q6 4 no 100.0 99.8 5.475 5.485 0.010 2 0 no 0.103 0 0 1 23 C Q4 3 no 100.0 99.9 5.968 5.977 0.009 2 0 no 0.096 0 0 1 27 C Q4 2 no 100.0 99.8 5.875 5.885 0.010 2 0 no 0.100 0 0 1 28 C Q4 1 no 100.0 99.9 5.860 5.865 0.005 2 0 no 0.075 0 0 stop_ save_
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