NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
409496 | 1zk6 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zk6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 98 _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 15 _Stereo_assign_list.Total_e_low_states 0.012 _Stereo_assign_list.Total_e_high_states 77.654 _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 4 LYS QB 18 no 100.0 100.0 0.729 0.729 0.000 9 0 no 0.000 0 0 1 4 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0 1 6 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.008 0 0 1 6 ARG QG 20 no 100.0 100.0 3.491 3.492 0.000 9 2 no 0.035 0 0 1 8 SER QB 19 no 100.0 100.0 0.821 0.821 0.000 9 1 no 0.000 0 0 1 10 ILE QG 5 no 100.0 100.0 1.113 1.113 0.000 16 0 no 0.007 0 0 1 11 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 11 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.003 0 0 1 12 VAL QG 2 no 100.0 100.0 20.953 20.954 0.001 31 2 no 0.033 0 0 1 14 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0 1 15 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 16 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0 1 19 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 GLU QB 43 no 100.0 100.0 1.481 1.481 0.000 5 0 no 0.026 0 0 1 20 GLU QG 66 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0 1 21 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 22 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0 1 24 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 LEU QB 17 no 100.0 100.0 2.481 2.481 0.000 10 4 no 0.015 0 0 1 25 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 26 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 GLU QB 28 no 100.0 100.0 1.275 1.275 0.000 7 2 no 0.000 0 0 1 29 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 LYS QB 22 no 100.0 100.0 0.106 0.106 0.000 8 0 no 0.015 0 0 1 32 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 LEU QB 8 no 100.0 100.0 3.506 3.506 0.000 12 2 no 0.000 0 0 1 34 LEU QD 1 no 100.0 100.0 20.358 20.358 0.000 35 6 no 0.028 0 0 1 37 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0 1 37 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 SER QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 41 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0 1 46 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 50 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.014 0 0 1 51 GLY QA 13 no 100.0 99.5 0.229 0.230 0.001 10 2 no 0.042 0 0 1 52 TRP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0 1 53 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 55 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 56 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 1 56 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 MET QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 60 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 63 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 LYS QB 51 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.047 0 0 1 65 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 69 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 69 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 LEU QB 25 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.081 0 0 1 70 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.041 0 0 1 71 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 71 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 74 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0 1 74 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 75 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 76 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 77 ASP QB 41 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.078 0 0 1 78 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 78 PRO QD 40 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.078 0 0 1 78 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0 1 79 VAL QG 3 no 100.0 100.0 17.381 17.382 0.001 24 0 no 0.057 0 0 1 80 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0 1 80 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 85 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0 1 86 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.032 0 0 1 87 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 88 ILE QG 10 no 100.0 100.0 1.006 1.006 0.000 11 2 no 0.032 0 0 1 89 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 LYS QD 44 no 100.0 100.0 0.748 0.748 0.000 5 1 no 0.000 0 0 1 89 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 90 LYS QG 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.039 0 0 1 92 GLU QB 6 no 100.0 100.0 1.963 1.963 0.000 15 4 no 0.021 0 0 1 92 GLU QG 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0 1 93 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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