NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
508664 | 2yql | 11347 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yql save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 64 _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 20 _Stereo_assign_list.Total_e_low_states 0.000 _Stereo_assign_list.Total_e_high_states 161.452 _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 8 HIS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 9 GLU QB 26 no 100.0 100.0 2.460 2.460 0.000 9 2 no 0.001 0 0 1 9 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 10 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 PHE QB 34 no 100.0 100.0 0.673 0.673 0.000 6 0 no 0.003 0 0 1 12 CYS QB 7 no 100.0 100.0 0.589 0.589 0.000 21 4 no 0.000 0 0 1 13 SER QB 20 no 100.0 100.0 0.620 0.620 0.000 13 5 no 0.001 0 0 1 14 VAL QG 8 no 100.0 100.0 22.490 22.490 0.000 20 9 no 0.007 0 0 1 15 CYS QB 31 no 100.0 100.0 2.147 2.147 0.000 7 2 no 0.000 0 0 1 16 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 17 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 20 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 LEU QB 16 no 100.0 100.0 2.067 2.067 0.000 15 7 no 0.007 0 0 1 21 LEU QD 4 no 100.0 100.0 5.283 5.283 0.000 33 10 no 0.002 0 0 1 22 LEU QB 17 no 100.0 100.0 1.992 1.992 0.000 15 8 no 0.000 0 0 1 22 LEU QD 1 no 100.0 100.0 11.675 11.675 0.000 38 20 no 0.004 0 0 1 23 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 24 CYS QB 11 no 100.0 100.0 5.290 5.290 0.000 17 3 no 0.005 0 0 1 25 ASP QB 9 no 100.0 100.0 3.563 3.563 0.000 18 2 no 0.006 0 0 1 27 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 ARG QB 27 no 100.0 100.0 2.262 2.262 0.000 9 3 no 0.001 0 0 1 29 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 29 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 VAL QG 3 no 100.0 100.0 31.882 31.882 0.000 36 13 no 0.006 0 0 1 31 TYR QB 15 no 100.0 100.0 0.657 0.657 0.000 15 6 no 0.004 0 0 1 32 HIS QB 22 no 100.0 100.0 0.800 0.800 0.000 11 3 no 0.000 0 0 1 33 LEU QB 25 no 100.0 100.0 3.294 3.294 0.000 10 4 no 0.003 0 0 1 33 LEU QD 6 no 100.0 100.0 9.924 9.924 0.000 23 10 no 0.001 0 0 1 35 CYS QB 12 no 100.0 100.0 4.163 4.163 0.000 16 7 no 0.000 0 0 1 36 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 36 LEU QD 2 no 100.0 100.0 20.160 20.160 0.000 37 18 no 0.004 0 0 1 37 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 39 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 40 LEU QB 21 no 100.0 100.0 3.006 3.006 0.000 12 6 no 0.000 0 0 1 40 LEU QD 5 no 100.0 100.0 5.145 5.145 0.000 27 12 no 0.005 0 0 1 41 LYS QB 30 no 100.0 100.0 3.016 3.016 0.000 7 0 no 0.000 0 0 1 41 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 44 PRO QB 23 no 100.0 100.0 3.094 3.094 0.000 11 6 no 0.021 0 0 1 44 PRO QD 13 no 100.0 100.0 0.890 0.890 0.000 16 9 no 0.000 0 0 1 44 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 45 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 TRP QB 14 no 100.0 100.0 1.889 1.889 0.000 15 6 no 0.000 0 0 1 49 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 50 CYS QB 10 no 100.0 100.0 3.906 3.906 0.000 18 6 no 0.005 0 0 1 51 PRO QD 19 no 100.0 100.0 2.457 2.457 0.000 13 3 no 0.000 0 0 1 51 PRO QG 35 no 100.0 100.0 2.206 2.206 0.000 6 2 no 0.002 0 0 1 52 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 CYS QB 18 no 100.0 100.0 1.409 1.409 0.000 13 0 no 0.000 0 0 1 54 GLN QB 29 no 100.0 100.0 0.787 0.787 0.000 7 0 no 0.000 0 0 1 54 GLN QE 51 no 100.0 100.0 1.655 1.655 0.000 3 0 no 0.000 0 0 1 54 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 55 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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