NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
393722 | 1qwa | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1qwa save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 31 _Stereo_assign_list.Swap_count 4 _Stereo_assign_list.Swap_percentage 12.9 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 17 _Stereo_assign_list.Total_e_low_states 0.240 _Stereo_assign_list.Total_e_high_states 42.694 _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 31 no 100.0 100.0 1.948 1.948 0.000 1 0 no 0.010 0 0 1 1 G Q5' 5 yes 100.0 99.8 0.713 0.714 0.001 6 2 no 0.039 0 0 1 2 G Q2 21 no 100.0 100.0 3.050 3.050 0.000 3 0 no 0.022 0 0 1 2 G Q5' 1 yes 88.2 100.0 0.300 0.300 0.000 7 1 no 0.026 0 0 1 3 A Q5' 12 yes 100.0 80.3 0.455 0.567 0.112 4 0 no 0.367 0 0 1 3 A Q6 20 no 100.0 99.9 2.266 2.267 0.002 3 0 no 0.056 0 0 1 4 U Q5' 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 5 G Q2 18 no 100.0 100.0 2.257 2.257 0.000 3 0 no 0.000 0 0 1 5 G Q5' 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 C Q4 17 no 100.0 100.0 3.109 3.109 0.000 3 0 no 0.003 0 0 1 6 C Q5' 8 no 88.2 0.0 0.000 0.122 0.122 5 0 no 0.353 0 0 1 7 C Q4 4 no 100.0 100.0 4.063 4.064 0.000 6 0 no 0.035 0 0 1 7 C Q5' 16 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 8 U Q5' 24 no 88.2 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0 1 9 C Q5' 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 10 C Q5' 29 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.202 0 0 1 11 C Q4 14 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.038 0 0 1 12 G Q2 9 no 100.0 100.0 3.099 3.100 0.000 5 4 no 0.038 0 0 1 13 A Q6 28 no 100.0 100.0 2.092 2.092 0.000 1 0 no 0.000 0 0 1 14 G Q2 27 no 100.0 99.8 1.503 1.505 0.002 1 0 no 0.072 0 0 1 16 G Q2 26 no 100.0 100.0 1.945 1.945 0.000 1 0 no 0.000 0 0 1 16 G Q5' 13 no 100.0 100.0 0.019 0.019 0.000 4 1 no 0.180 0 0 1 17 C Q4 3 no 100.0 100.0 2.929 2.930 0.001 6 0 no 0.041 0 0 1 17 C Q5' 7 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 18 A Q5' 23 yes 100.0 100.0 0.922 0.922 0.000 2 0 no 0.008 0 0 1 18 A Q6 11 no 100.0 100.0 3.466 3.466 0.000 4 0 no 0.000 0 0 1 19 U Q5' 22 no 100.0 99.7 0.003 0.003 0.000 2 0 no 0.169 0 0 1 20 C Q4 2 no 100.0 100.0 4.730 4.730 0.000 6 0 no 0.020 0 0 1 20 C Q5' 15 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 21 C Q4 6 no 100.0 100.0 3.573 3.573 0.000 5 0 no 0.002 0 0 1 21 C Q5' 10 no 82.4 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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