NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
556799 | 2lqa | 18300 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqa save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 36 _Stereo_assign_list.Swap_count 18 _Stereo_assign_list.Swap_percentage 50.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 9.641 _Stereo_assign_list.Total_e_high_states 79.487 _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 3 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 5 PHE QB 30 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 6 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 6 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 7 GLY QA 35 yes 100.0 100.0 1.378 1.378 0.000 2 0 no 0.017 0 0 1 8 GLU QG 8 yes 100.0 100.0 1.279 1.279 0.000 10 0 no 0.021 0 0 1 9 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 CYS QB 9 yes 100.0 99.7 0.438 0.439 0.001 10 1 no 0.047 0 0 1 11 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0 1 11 ASN QD 3 no 100.0 23.4 0.721 3.083 2.362 22 10 no 0.031 0 0 1 12 VAL QG 2 yes 100.0 94.5 30.524 32.290 1.766 34 12 no 0.036 0 0 1 13 GLN QB 15 yes 100.0 100.0 1.568 1.568 0.000 8 2 no 0.016 0 0 1 14 PHE QB 29 yes 100.0 99.8 0.139 0.139 0.000 4 0 no 0.024 0 0 1 15 TYR QB 12 yes 100.0 100.0 1.995 1.996 0.000 9 0 no 0.023 0 0 1 16 PRO QD 26 yes 100.0 99.9 0.768 0.768 0.000 5 0 no 0.026 0 0 1 18 CYS QB 18 yes 100.0 100.0 1.299 1.299 0.000 8 3 no 0.006 0 0 1 19 PRO QD 13 yes 100.0 22.0 0.358 1.626 1.268 9 3 no 0.000 0 0 1 21 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 LEU QB 4 yes 100.0 48.1 3.206 6.664 3.458 18 6 no 0.011 0 0 1 23 LEU QD 1 no 100.0 94.9 11.007 11.599 0.592 41 13 no 0.021 0 0 1 25 CYS QB 25 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.070 0 0 1 26 ILE QG 7 yes 100.0 100.0 1.581 1.581 0.000 12 0 no 0.011 0 0 1 27 PRO QB 19 yes 100.0 100.0 0.864 0.864 0.000 7 4 no 0.000 0 0 1 27 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 28 GLY QA 17 yes 100.0 100.0 3.040 3.040 0.000 8 3 no 0.005 0 0 1 29 ASN QB 22 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.058 0 0 1 29 ASN QD 6 no 100.0 91.6 0.710 0.775 0.065 14 8 no 0.000 0 0 1 30 PRO QB 10 yes 100.0 100.0 2.347 2.347 0.000 10 6 no 0.012 0 0 1 30 PRO QG 24 yes 100.0 100.0 1.324 1.324 0.000 6 4 no 0.020 0 0 1 31 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 GLY QA 14 no 100.0 0.0 0.000 0.121 0.121 8 2 no 0.000 0 0 1 34 CYS QB 5 yes 100.0 100.0 5.045 5.045 0.000 14 5 no 0.020 0 0 1 35 TYR QB 11 yes 100.0 100.0 0.256 0.256 0.000 9 0 no 0.000 0 0 1 36 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 stop_ save_
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