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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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595450 |
2n5c ![]() ![]() |
25704 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5c save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 22 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 9.1 _Stereo_assign_list.Deassign_count 9 _Stereo_assign_list.Deassign_percentage 40.9 _Stereo_assign_list.Model_count 15 _Stereo_assign_list.Total_e_low_states 43.847 _Stereo_assign_list.Total_e_high_states 205.860 _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 GLY QA 8 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.144 0 0 1 2 PHE QD 6 yes 100.0 81.4 93.082 114.284 21.202 6 3 yes 5.658 46 58 1 2 PHE QE 21 yes 100.0 68.4 12.552 18.358 5.806 1 0 yes 5.429 11 12 1 3 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 LYS QB 17 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0 1 6 PRO QB 11 no 100.0 92.6 0.559 0.604 0.045 3 0 no 0.821 0 1 1 6 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 LEU QB 15 no 100.0 0.0 0.000 0.150 0.150 2 0 no 0.745 0 3 1 7 LEU QD 7 no 100.0 100.0 0.019 0.019 0.000 4 0 no 0.530 0 1 1 8 ASP QB 3 no 100.0 83.1 5.520 6.642 1.123 12 1 yes 1.076 2 19 1 10 PHE QB 9 no 0.0 0.0 0.000 8.519 8.519 4 2 yes 5.261 13 16 1 10 PHE QD 14 no 100.0 94.5 21.868 23.139 1.271 2 0 yes 2.734 4 9 1 10 PHE QE 22 no 100.0 91.0 13.654 15.009 1.356 1 1 yes 3.719 3 3 1 11 GLY QA 10 no 100.0 52.5 2.513 4.790 2.277 3 0 yes 2.837 11 14 1 12 LEU QB 2 no 100.0 86.1 1.763 2.047 0.284 13 2 no 0.791 0 5 1 12 LEU QD 4 no 100.0 99.2 3.833 3.866 0.032 11 2 no 0.381 0 0 1 13 ASN QB 1 no 100.0 80.7 6.367 7.889 1.523 14 1 yes 1.988 6 20 1 14 PHE QB 13 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 PHE QD 12 no 53.3 52.4 0.284 0.543 0.258 2 0 yes 1.032 1 9 1 15 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 15 PHE QD 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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