NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
468868 | 1a9l | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a9l save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 26 _Stereo_assign_list.Swap_count 25 _Stereo_assign_list.Swap_percentage 96.2 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 12 _Stereo_assign_list.Total_e_low_states 0.041 _Stereo_assign_list.Total_e_high_states 67.378 _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 26 yes 100.0 100.0 2.859 2.859 0.000 1 0 no 0.009 0 0 1 2 G Q2 25 yes 100.0 100.0 2.834 2.834 0.000 1 0 no 0.002 0 0 1 3 G Q2 24 yes 100.0 100.0 2.761 2.761 0.000 1 0 no 0.017 0 0 1 5 G Q2 23 yes 100.0 100.0 2.651 2.651 0.000 1 0 no 0.017 0 0 1 6 A Q6 22 yes 100.0 100.0 2.831 2.831 0.001 1 0 no 0.045 0 0 1 7 C Q4 21 yes 100.0 100.0 2.391 2.391 0.000 1 0 no 0.015 0 0 1 9 C Q4 20 yes 100.0 100.0 2.827 2.827 0.000 1 0 no 0.036 0 0 1 10 C Q4 19 yes 100.0 100.0 2.545 2.545 0.000 1 0 no 0.008 0 0 1 14 G Q2 18 yes 100.0 100.0 2.509 2.510 0.001 1 0 no 0.058 0 0 1 15 G Q2 17 yes 100.0 100.0 2.439 2.439 0.000 1 0 no 0.019 0 0 1 17 C Q4 16 yes 100.0 100.0 2.743 2.743 0.000 1 0 no 0.008 0 0 1 18 G Q2 15 no 100.0 98.8 2.460 2.490 0.030 1 0 no 0.187 0 0 1 21 A Q6 14 yes 100.0 99.6 1.438 1.445 0.006 1 0 no 0.123 0 0 1 22 G Q2 13 yes 100.0 100.0 2.861 2.862 0.001 1 0 no 0.043 0 0 1 23 A Q6 12 yes 100.0 100.0 2.268 2.268 0.000 1 0 no 0.007 0 0 1 24 C Q4 11 yes 100.0 100.0 2.448 2.448 0.000 1 0 no 0.013 0 0 1 25 C Q4 10 yes 100.0 100.0 2.283 2.283 0.000 1 0 no 0.000 0 0 1 26 G Q2 9 yes 100.0 100.0 2.822 2.823 0.001 1 0 no 0.043 0 0 1 27 G Q2 8 yes 100.0 100.0 2.984 2.984 0.000 1 0 no 0.036 0 0 1 28 A Q6 7 yes 100.0 100.0 2.221 2.221 0.000 1 0 no 0.023 0 0 1 29 G Q2 6 yes 100.0 100.0 2.312 2.312 0.000 1 0 no 0.007 0 0 1 34 C Q4 5 yes 100.0 100.0 2.584 2.584 0.000 1 0 no 0.001 0 0 1 35 A Q6 4 yes 100.0 100.0 2.398 2.398 0.000 1 0 no 0.018 0 0 1 36 C Q4 3 yes 100.0 100.0 2.859 2.859 0.000 1 0 no 0.025 0 0 1 37 C Q4 2 yes 100.0 100.0 3.031 3.031 0.000 1 0 no 0.023 0 0 1 38 C Q4 1 yes 100.0 100.0 2.978 2.978 0.000 1 0 no 0.011 0 0 stop_ save_
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