NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
402738 | 1wft | 10008 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wft 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 20 _Stereo_assign_list.Total_e_low_states 0.029 _Stereo_assign_list.Total_e_high_states 134.001 _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 QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0 1 9 GLY QA 13 no 100.0 100.0 1.401 1.401 0.000 13 6 no 0.002 0 0 1 11 PRO QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 11 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 VAL QG 5 no 100.0 100.0 12.161 12.161 0.000 27 6 no 0.010 0 0 1 16 ILE QG 32 no 100.0 100.0 0.742 0.742 0.000 7 0 no 0.000 0 0 1 18 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0 1 19 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0 1 23 ILE QG 26 no 100.0 100.0 0.391 0.391 0.000 8 0 no 0.000 0 0 1 24 HIS QB 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0 1 25 LEU QB 11 no 100.0 100.0 1.013 1.013 0.000 15 4 no 0.028 0 0 1 25 LEU QD 4 no 100.0 100.0 3.027 3.027 0.000 28 11 no 0.013 0 0 1 26 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0 1 27 TRP QB 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 28 GLU QB 22 no 100.0 100.0 1.597 1.597 0.000 9 4 no 0.026 0 0 1 28 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 29 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 PRO QD 12 no 100.0 100.0 1.543 1.543 0.000 13 6 no 0.026 0 0 1 29 PRO QG 59 no 100.0 100.0 0.577 0.577 0.000 4 0 no 0.006 0 0 1 30 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 30 PRO QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 PRO QD 87 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.093 0 0 1 34 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 36 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 38 LEU QD 9 no 100.0 100.0 9.577 9.577 0.000 18 4 no 0.009 0 0 1 40 TYR QB 21 no 100.0 100.0 2.897 2.897 0.000 9 0 no 0.007 0 0 1 41 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 43 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 44 LEU QD 2 no 100.0 100.0 8.948 8.948 0.000 30 5 no 0.066 0 0 1 46 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 55 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 58 LEU QB 17 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.060 0 0 1 58 LEU QD 7 no 100.0 100.0 1.740 1.740 0.000 19 4 no 0.006 0 0 1 61 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 61 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 62 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0 1 64 TYR QB 31 no 100.0 100.0 2.637 2.637 0.000 7 0 no 0.013 0 0 1 66 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 67 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 67 LEU QD 8 no 100.0 100.0 3.774 3.775 0.000 18 4 no 0.050 0 0 1 68 LYS QB 15 no 100.0 99.7 0.839 0.841 0.002 10 0 no 0.098 0 0 1 68 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0 1 70 SER QB 79 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 71 CYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 VAL QG 1 no 100.0 100.0 27.296 27.296 0.000 36 6 no 0.015 0 0 1 77 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 77 GLN QE 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 77 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 78 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 78 LEU QD 6 no 100.0 100.0 17.643 17.643 0.000 22 4 no 0.008 0 0 1 80 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0 1 80 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 83 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 84 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 85 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.025 0 0 1 88 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.075 0 0 1 89 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.075 0 0 1 89 PRO QG 37 no 100.0 100.0 1.719 1.719 0.001 6 0 no 0.048 0 0 1 91 ILE QG 36 no 80.0 90.4 0.176 0.195 0.019 6 0 no 0.345 0 0 1 92 VAL QG 3 no 100.0 100.0 21.666 21.666 0.000 28 9 no 0.010 0 0 1 93 PHE QB 14 no 100.0 100.0 1.697 1.697 0.000 12 4 no 0.015 0 0 1 94 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 94 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 95 ILE QG 54 no 65.0 95.9 0.008 0.008 0.000 4 0 no 0.049 0 0 1 96 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0 1 98 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 98 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 99 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 100 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 101 LYS QG 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.109 0 0 1 102 GLY QA 33 no 90.0 100.0 1.437 1.437 0.000 7 2 no 0.001 0 0 1 103 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 104 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 105 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 105 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 105 PRO QG 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0 1 108 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 108 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0 1 108 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0 1 109 ILE QG 49 no 100.0 100.0 0.713 0.713 0.000 4 0 no 0.008 0 0 1 110 ARG QB 48 no 100.0 100.0 0.748 0.748 0.000 5 1 no 0.020 0 0 1 110 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 111 TRP QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0 1 112 LEU QB 30 no 100.0 100.0 1.283 1.283 0.000 8 4 no 0.000 0 0 1 112 LEU QD 10 no 100.0 100.0 6.723 6.724 0.000 17 6 no 0.043 0 0 1 113 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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