NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
400265 | 1ul7 | 10025 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ul7 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 96 _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 0.001 _Stereo_assign_list.Total_e_high_states 119.998 _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 9 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 19 MET QG 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.134 0 0 1 21 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 22 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 25 MET QB 42 no 100.0 100.0 0.837 0.837 0.000 7 0 no 0.047 0 0 1 25 MET QG 19 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.003 0 0 1 26 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 26 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 27 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0 1 28 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 30 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 30 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0 1 31 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 32 LEU QB 12 no 95.0 100.0 0.729 0.729 0.000 17 6 no 0.000 0 0 1 32 LEU QD 3 no 100.0 100.0 22.632 22.632 0.000 34 10 no 0.003 0 0 1 33 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 ASN QB 8 no 100.0 100.0 0.797 0.797 0.000 19 2 no 0.000 0 0 1 35 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 38 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0 1 39 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 40 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 41 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 43 GLU QB 9 no 100.0 100.0 0.690 0.690 0.000 18 4 no 0.009 0 0 1 44 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 44 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.017 0 0 1 46 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0 1 47 LEU QB 11 no 100.0 100.0 1.298 1.298 0.000 17 5 no 0.002 0 0 1 47 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 48 PHE QB 18 no 100.0 100.0 0.244 0.244 0.000 14 5 no 0.002 0 0 1 49 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 50 VAL QG 1 no 100.0 100.0 10.837 10.837 0.000 36 7 no 0.002 0 0 1 51 HIS QB 15 no 100.0 100.0 0.860 0.860 0.000 15 2 no 0.003 0 0 1 55 HIS QB 29 no 100.0 100.0 1.388 1.388 0.000 9 6 no 0.050 0 0 1 57 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.050 0 0 1 58 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 59 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 59 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.002 0 0 1 60 VAL QG 4 no 100.0 100.0 12.550 12.550 0.000 31 3 no 0.011 0 0 1 61 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 62 TRP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0 1 63 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 64 MET QB 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 64 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 65 GLU QB 21 no 100.0 100.0 4.892 4.892 0.000 11 2 no 0.017 0 0 1 65 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 VAL QG 7 no 100.0 100.0 10.651 10.651 0.000 29 4 no 0.003 0 0 1 67 CYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 69 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.003 0 0 1 72 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 73 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 74 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0 1 75 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0 1 75 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 76 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 VAL QG 6 no 100.0 100.0 11.410 11.410 0.000 30 6 no 0.003 0 0 1 78 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 81 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 84 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 86 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 87 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 90 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0 1 90 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0 1 91 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0 1 91 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 94 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 95 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 98 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 99 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 99 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 100 LEU QB 16 no 100.0 100.0 1.823 1.823 0.000 15 5 no 0.000 0 0 1 100 LEU QD 2 no 100.0 100.0 31.084 31.084 0.000 36 8 no 0.001 0 0 1 101 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 101 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 102 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 102 LEU QD 5 no 100.0 100.0 7.274 7.274 0.000 31 13 no 0.003 0 0 stop_ save_
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