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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
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450752 |
2rn1 ![]() ![]() |
11014 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rn1 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 30 _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 17 _Stereo_assign_list.Total_e_low_states 0.000 _Stereo_assign_list.Total_e_high_states 82.119 _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 14 no 100.0 100.0 2.142 2.142 0.000 2 0 no 0.000 0 0 1 2 A Q6 30 no 100.0 100.0 0.633 0.633 0.000 1 0 no 0.000 0 0 1 3 G Q2 13 no 100.0 100.0 4.767 4.767 0.000 2 0 no 0.000 0 0 1 4 C Q4 3 no 100.0 100.0 1.640 1.640 0.000 3 0 no 0.000 0 0 1 5 C Q4 29 no 100.0 100.0 1.908 1.908 0.000 1 0 no 0.000 0 0 1 6 C Q4 28 no 100.0 100.0 2.592 2.592 0.000 1 0 no 0.000 0 0 1 8 G Q2 12 no 100.0 100.0 4.926 4.926 0.000 2 0 no 0.000 0 0 1 9 G Q2 11 no 100.0 100.0 4.837 4.837 0.000 2 0 no 0.000 0 0 1 10 G Q2 10 no 100.0 100.0 4.900 4.900 0.000 2 0 no 0.000 0 0 1 11 A Q6 27 no 100.0 100.0 2.345 2.345 0.000 1 0 no 0.000 0 0 1 12 G Q2 9 no 100.0 100.0 4.888 4.888 0.000 2 0 no 0.000 0 0 1 13 G Q2 8 no 100.0 100.0 4.649 4.649 0.000 2 0 no 0.000 0 0 1 14 C Q4 2 no 100.0 100.0 2.040 2.040 0.000 3 0 no 0.000 0 0 1 16 C Q4 26 no 100.0 100.0 2.269 2.269 0.000 1 0 no 0.000 0 0 2 1 G Q2 7 no 100.0 100.0 4.834 4.834 0.000 2 0 no 0.000 0 0 2 2 C Q4 25 no 100.0 100.0 1.888 1.888 0.000 1 0 no 0.000 0 0 2 4 G Q2 6 no 100.0 100.0 3.587 3.587 0.000 2 0 no 0.000 0 0 2 5 G Q5' 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 7 C Q4 23 no 100.0 100.0 2.488 2.488 0.000 1 0 no 0.000 0 0 2 8 C Q4 22 no 100.0 100.0 2.466 2.466 0.000 1 0 no 0.000 0 0 2 9 C Q4 1 no 100.0 100.0 2.655 2.655 0.000 3 0 no 0.000 0 0 2 10 A Q6 21 no 100.0 100.0 2.226 2.226 0.000 1 0 no 0.000 0 0 2 11 G Q2 5 no 100.0 100.0 4.894 4.894 0.000 2 0 no 0.000 0 0 2 11 G Q5' 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 12 A Q6 19 no 100.0 100.0 1.673 1.673 0.000 1 0 no 0.000 0 0 2 13 C Q4 18 no 100.0 100.0 1.954 1.954 0.000 1 0 no 0.000 0 0 2 14 A Q5' 17 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 14 A Q6 16 no 100.0 100.0 2.218 2.218 0.000 1 0 no 0.000 0 0 2 15 G Q2 4 no 100.0 100.0 4.309 4.309 0.000 2 0 no 0.000 0 0 2 16 C Q4 15 no 100.0 100.0 2.393 2.393 0.000 1 0 no 0.000 0 0 stop_ save_
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