NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
405114 | 1x4x | 11125 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x4x save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 106 _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 0.240 _Stereo_assign_list.Total_e_high_states 299.881 _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 PRO QB 56 no 100.0 100.0 0.577 0.577 0.000 8 2 no 0.007 0 0 1 9 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0 1 10 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0 1 10 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 11 CYS QB 34 no 100.0 100.0 1.311 1.311 0.000 11 5 no 0.008 0 0 1 12 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 12 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 13 PRO QB 43 no 100.0 100.0 1.485 1.485 0.000 10 6 no 0.000 0 0 1 13 PRO QD 27 no 100.0 100.0 2.435 2.435 0.000 13 5 no 0.007 0 0 1 13 PRO QG 60 no 100.0 100.0 0.742 0.742 0.000 7 3 no 0.000 0 0 1 14 PRO QB 12 no 100.0 100.0 3.138 3.138 0.000 20 11 no 0.016 0 0 1 14 PRO QD 20 no 100.0 100.0 2.629 2.629 0.000 15 9 no 0.002 0 0 1 14 PRO QG 14 no 100.0 100.0 4.675 4.675 0.000 18 11 no 0.014 0 0 1 15 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 15 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 16 VAL QG 9 no 100.0 100.0 18.706 18.706 0.000 24 10 no 0.004 0 0 1 18 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 20 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 23 CYS QB 18 no 100.0 100.0 1.494 1.494 0.000 16 4 no 0.002 0 0 1 25 GLN QB 24 no 100.0 100.0 0.435 0.435 0.000 13 0 no 0.001 0 0 1 25 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 VAL QG 3 no 100.0 100.0 32.461 32.461 0.000 38 17 no 0.002 0 0 1 27 ASN QB 54 no 100.0 100.0 0.895 0.895 0.000 8 2 no 0.004 0 0 1 27 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 TRP QB 50 no 100.0 100.0 0.705 0.705 0.000 9 6 no 0.000 0 0 1 29 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 VAL QG 17 no 100.0 100.0 5.694 5.694 0.000 17 9 no 0.003 0 0 1 31 PRO QB 59 no 95.0 100.0 0.688 0.688 0.000 7 2 no 0.003 0 0 1 31 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.005 0 0 1 31 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 32 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 38 VAL QG 6 no 100.0 100.0 20.769 20.769 0.000 29 8 no 0.007 0 0 1 40 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 41 TYR QB 25 no 100.0 100.0 1.118 1.118 0.000 13 2 no 0.006 0 0 1 41 TYR QD 77 no 75.0 88.7 1.810 2.040 0.230 5 1 no 0.970 0 8 1 42 ARG QB 31 no 100.0 100.0 1.552 1.552 0.000 12 3 no 0.000 0 0 1 42 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0 1 43 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 43 LEU QD 2 no 100.0 100.0 28.518 28.518 0.000 41 16 no 0.005 0 0 1 44 GLU QB 40 no 95.0 100.0 1.436 1.436 0.000 10 2 no 0.002 0 0 1 44 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 45 TRP QB 45 no 100.0 100.0 0.508 0.508 0.000 9 0 no 0.004 0 0 1 46 GLY QA 36 no 100.0 100.0 1.118 1.118 0.000 10 0 no 0.024 0 0 1 48 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.067 0 0 1 49 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 MET QB 52 no 100.0 100.0 2.338 2.338 0.000 8 0 no 0.036 0 0 1 52 MET QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 ILE QG 30 no 90.0 100.0 0.422 0.422 0.000 12 2 no 0.000 0 0 1 55 CYS QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 56 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 57 CYS QB 51 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.059 0 0 1 59 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 GLY QA 68 no 100.0 100.0 0.856 0.856 0.000 6 1 no 0.000 0 0 1 61 LEU QB 48 no 100.0 100.0 1.478 1.478 0.000 9 3 no 0.002 0 0 1 61 LEU QD 8 no 100.0 100.0 9.493 9.493 0.000 25 7 no 0.004 0 0 1 62 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 63 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 64 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0 1 65 ILE QG 19 no 100.0 100.0 1.153 1.153 0.000 15 3 no 0.005 0 0 1 66 LYS QB 37 no 100.0 100.0 0.923 0.923 0.000 10 1 no 0.000 0 0 1 66 LYS QG 46 no 100.0 100.0 1.925 1.925 0.000 9 2 no 0.000 0 0 1 68 LEU QB 15 no 100.0 100.0 1.708 1.708 0.000 17 4 no 0.002 0 0 1 68 LEU QD 4 no 100.0 100.0 16.497 16.497 0.000 36 6 no 0.005 0 0 1 69 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 70 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 PRO QG 47 no 100.0 100.0 2.247 2.247 0.000 9 3 no 0.002 0 0 1 74 TYR QB 35 no 100.0 100.0 0.743 0.743 0.000 10 0 no 0.000 0 0 1 74 TYR QD 76 no 100.0 100.0 3.791 3.791 0.000 5 0 no 0.000 0 0 1 75 TYR QB 32 no 100.0 100.0 1.974 1.974 0.000 12 4 no 0.005 0 0 1 76 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0 1 77 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 78 VAL QG 1 no 100.0 100.0 39.564 39.571 0.008 43 21 no 0.310 0 0 1 79 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 79 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0 1 81 LEU QB 33 no 100.0 100.0 1.965 1.965 0.000 12 5 no 0.004 0 0 1 81 LEU QD 5 no 100.0 100.0 3.435 3.435 0.000 29 6 no 0.002 0 0 1 82 SER QB 13 no 100.0 100.0 1.125 1.125 0.000 19 6 no 0.005 0 0 1 83 VAL QG 26 no 100.0 100.0 3.720 3.720 0.000 13 4 no 0.003 0 0 1 84 VAL QG 10 no 100.0 100.0 6.184 6.185 0.000 22 2 no 0.071 0 0 1 85 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 88 PRO QB 75 no 100.0 100.0 1.892 1.892 0.000 5 0 no 0.004 0 0 1 88 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 PHE QB 44 no 100.0 100.0 2.849 2.849 0.000 9 0 no 0.001 0 0 1 90 SER QB 16 no 100.0 100.0 2.946 2.946 0.000 17 8 no 0.000 0 0 1 91 GLU QB 49 no 100.0 100.0 3.601 3.601 0.000 9 4 no 0.000 0 0 1 91 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 92 VAL QG 7 no 100.0 100.0 15.190 15.190 0.000 25 5 no 0.000 0 0 1 93 VAL QG 11 no 100.0 100.0 20.689 20.689 0.000 22 12 no 0.002 0 0 1 95 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 96 VAL QG 23 no 100.0 100.0 13.337 13.337 0.000 13 0 no 0.000 0 0 1 98 PRO QB 72 no 100.0 100.0 1.363 1.363 0.000 6 3 no 0.002 0 0 1 98 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0 1 99 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 99 PRO QD 78 no 100.0 100.0 0.545 0.545 0.000 5 3 no 0.000 0 0 1 100 SER QB 22 no 100.0 100.0 0.795 0.795 0.000 14 7 no 0.000 0 0 stop_ save_
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