NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
621974 | 5lxj | 34045 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lxj save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 76 _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 0.004 _Stereo_assign_list.Total_e_high_states 110.294 _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 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 5 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 5 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 6 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 7 VAL QG 11 no 100.0 100.0 8.281 8.281 0.000 12 0 no 0.000 0 0 1 8 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 9 ARG QB 25 no 100.0 100.0 0.755 0.755 0.000 7 1 no 0.004 0 0 1 9 ARG QG 8 no 100.0 100.0 2.101 2.101 0.000 14 2 no 0.009 0 0 1 10 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 ILE QG 21 no 100.0 100.0 2.795 2.795 0.000 9 0 no 0.006 0 0 1 12 ILE QG 10 no 100.0 100.0 1.801 1.801 0.000 14 4 no 0.002 0 0 1 13 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 LYS QG 15 no 100.0 100.0 2.379 2.379 0.000 11 3 no 0.009 0 0 1 14 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 18 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 ILE QG 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0 1 20 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 HIS QB 20 no 100.0 100.0 2.221 2.221 0.000 9 0 no 0.026 0 0 1 22 LYS QB 14 no 100.0 100.0 2.712 2.712 0.000 11 1 no 0.006 0 0 1 22 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 LYS QG 22 no 100.0 100.0 4.362 4.362 0.000 8 0 no 0.001 0 0 1 23 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 25 LEU QD 2 no 100.0 100.0 13.342 13.342 0.000 31 8 no 0.001 0 0 1 26 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0 1 26 LEU QD 3 no 100.0 100.0 13.938 13.938 0.000 30 10 no 0.010 0 0 1 27 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 28 LEU QB 17 no 100.0 100.0 1.689 1.689 0.000 10 3 no 0.016 0 0 1 28 LEU QD 4 no 100.0 100.0 4.869 4.869 0.000 24 4 no 0.004 0 0 1 29 LEU QB 9 no 100.0 100.0 0.949 0.949 0.000 14 3 no 0.007 0 0 1 29 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.001 0 0 1 30 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 30 ASN QD 76 no 100.0 100.0 2.765 2.765 0.000 1 0 no 0.004 0 0 1 31 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 32 VAL QG 1 no 100.0 100.0 18.362 18.362 0.000 31 7 no 0.005 0 0 1 33 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0 1 36 LYS QB 38 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.133 0 0 1 36 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0 1 38 LEU QB 6 no 100.0 100.0 5.755 5.755 0.000 21 9 no 0.004 0 0 1 38 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 39 LYS QB 12 no 100.0 100.0 4.874 4.874 0.000 12 3 no 0.000 0 0 1 39 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 39 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 41 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 42 HIS QB 16 no 100.0 100.0 2.527 2.527 0.000 10 1 no 0.008 0 0 1 43 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0 1 43 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 43 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 MET QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 LEU QB 13 no 100.0 100.0 0.837 0.837 0.000 12 4 no 0.000 0 0 1 45 LEU QD 5 no 100.0 100.0 11.233 11.233 0.000 23 7 no 0.001 0 0 1 48 ILE QG 19 no 100.0 100.0 1.743 1.743 0.000 9 0 no 0.002 0 0 1 49 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 51 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 LYS QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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