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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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608600 |
2na5 ![]() ![]() |
25928 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2na5 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 16 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 18.8 _Stereo_assign_list.Deassign_count 16 _Stereo_assign_list.Deassign_percentage 100.0 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 92.608 _Stereo_assign_list.Total_e_high_states 99.667 _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 7 GLY QA 14 no 100.0 0.0 0.000 1.857 1.857 2 0 yes 1.166 1 2 1 9 ASP QB 13 no 100.0 0.0 0.000 3.155 3.155 2 0 yes 1.680 1 2 1 11 SER QB 16 yes 100.0 74.4 2.567 3.449 0.882 1 0 yes 0.939 0 1 1 13 GLU QB 12 no 100.0 0.0 0.000 3.011 3.011 2 0 yes 1.525 1 2 1 15 LEU QB 5 no 100.0 0.0 0.000 7.504 7.504 4 0 yes 1.874 2 4 1 16 ASN QB 2 no 100.0 0.0 0.000 16.073 16.073 6 0 yes 2.938 4 6 1 18 TYR QB 1 no 100.0 0.0 0.000 9.740 9.740 6 0 yes 2.319 3 6 1 19 TYR QB 4 no 100.0 0.0 0.000 5.570 5.570 4 0 yes 1.791 2 4 1 21 SER QB 11 no 100.0 0.0 0.000 3.768 3.768 2 0 yes 1.832 1 2 1 24 HIS QB 7 yes 100.0 5.5 0.297 5.395 5.098 3 0 yes 2.098 1 2 1 25 TYR QB 10 no 100.0 0.0 0.000 2.775 2.775 2 0 yes 1.639 1 1 1 26 LEU QB 6 no 100.0 44.1 2.931 6.649 3.719 3 0 yes 1.588 1 3 1 27 ASN QB 3 no 100.0 0.0 0.000 4.500 4.500 4 0 yes 1.499 3 3 1 31 ARG QD 15 yes 100.0 6.1 1.265 20.749 19.485 1 0 yes 4.414 1 1 1 32 GLN QB 9 no 100.0 0.0 0.000 2.149 2.149 2 0 yes 1.144 1 2 1 34 TYR QB 8 no 100.0 0.0 0.000 3.323 3.323 2 0 yes 1.748 1 2 stop_ save_
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