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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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613475 |
5id5 ![]() ![]() |
30022 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5id5 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 3 _Stereo_assign_list.Deassign_percentage 18.8 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 2.694 _Stereo_assign_list.Total_e_high_states 22.576 _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 2 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 ARG QG 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 5 GLN QB 9 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.221 0 0 1 5 GLN QE 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 GLN QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 7 GLN QG 8 no 100.0 0.0 0.000 0.109 0.109 8 0 yes 1.024 1 1 1 8 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ILE QG 3 no 100.0 96.7 1.273 1.316 0.043 11 0 no 0.267 0 0 1 12 ARG QB 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 14 ASN QB 1 no 100.0 99.2 4.176 4.210 0.034 16 2 no 0.306 0 0 1 14 ASN QD 6 no 100.0 65.8 2.003 3.043 1.040 9 3 yes 1.084 1 8 1 15 PRO QB 10 no 100.0 97.7 4.866 4.980 0.114 5 3 no 0.403 0 0 1 16 ILE QG 5 no 100.0 99.8 0.923 0.924 0.001 11 2 no 0.079 0 0 1 17 PHE QB 2 no 100.0 77.7 3.500 4.505 1.004 12 1 yes 1.041 4 10 1 18 CYS QB 4 no 100.0 90.1 3.142 3.485 0.344 11 1 no 0.543 0 2 1 19 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0 stop_ save_
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