NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
402987 | 1wi8 | 10077 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wi8 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 104 _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 170.024 _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 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 LEU QB 39 no 100.0 100.0 0.804 0.804 0.000 8 6 no 0.000 0 0 1 10 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 11 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 PRO QD 9 no 100.0 100.0 2.092 2.092 0.000 18 9 no 0.011 0 0 1 11 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 12 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 TYR QB 23 no 100.0 100.0 1.227 1.227 0.000 11 2 no 0.012 0 0 1 19 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 20 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 20 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 21 GLY QA 60 no 100.0 100.0 1.178 1.178 0.000 5 0 no 0.007 0 0 1 22 ASN QB 18 no 100.0 100.0 2.827 2.827 0.000 13 2 no 0.006 0 0 1 22 ASN QD 17 no 100.0 100.0 0.700 0.700 0.000 13 2 no 0.009 0 0 1 23 LEU QB 25 no 100.0 100.0 0.888 0.888 0.000 11 9 no 0.000 0 0 1 23 LEU QD 1 no 100.0 100.0 19.309 19.309 0.000 33 16 no 0.007 0 0 1 24 PRO QB 31 no 100.0 100.0 2.612 2.612 0.000 9 2 no 0.008 0 0 1 24 PRO QD 7 no 100.0 100.0 5.954 5.954 0.000 23 13 no 0.013 0 0 1 24 PRO QG 15 no 100.0 100.0 1.929 1.929 0.000 14 8 no 0.008 0 0 1 25 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 27 VAL QG 3 no 100.0 100.0 19.205 19.205 0.000 28 15 no 0.058 0 0 1 29 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0 1 29 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0 1 30 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0 1 32 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 LYS QB 51 no 100.0 100.0 0.826 0.826 0.000 6 0 no 0.000 0 0 1 33 LYS QG 16 no 100.0 100.0 2.472 2.472 0.000 13 0 no 0.003 0 0 1 34 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 PHE QB 19 no 100.0 100.0 1.314 1.314 0.000 12 3 no 0.006 0 0 1 37 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0 1 39 LEU QB 10 no 100.0 100.0 2.979 2.979 0.000 17 5 no 0.006 0 0 1 39 LEU QD 6 no 100.0 100.0 17.961 17.961 0.000 24 10 no 0.004 0 0 1 40 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0 1 41 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0 1 42 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0 1 44 VAL QG 21 no 0.0 0.0 0.000 0.000 0.000 12 8 no 0.032 0 0 1 45 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 47 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 48 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 49 GLU QB 20 no 100.0 100.0 2.553 2.553 0.000 12 6 no 0.023 0 0 1 49 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 52 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.006 0 0 1 53 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 54 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0 1 54 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.023 0 0 1 56 LEU QB 27 no 100.0 100.0 2.059 2.059 0.000 10 2 no 0.006 0 0 1 56 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0 1 57 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 57 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 1 59 PHE QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.016 0 0 1 61 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 63 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 PHE QB 26 no 100.0 100.0 0.893 0.893 0.000 10 2 no 0.017 0 0 1 65 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0 1 66 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 67 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 69 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 70 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 70 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.019 0 0 1 71 LEU QB 14 no 100.0 100.0 2.025 2.026 0.000 14 4 no 0.033 0 0 1 71 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0 1 72 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 74 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 74 LEU QD 22 no 100.0 100.0 15.799 15.799 0.000 11 2 no 0.001 0 0 1 75 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 LEU QB 12 no 100.0 100.0 0.905 0.905 0.000 16 5 no 0.000 0 0 1 76 LEU QD 5 no 100.0 100.0 13.066 13.066 0.000 25 8 no 0.019 0 0 1 77 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 78 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 79 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 79 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 81 LEU QB 8 no 100.0 100.0 3.109 3.109 0.000 19 7 no 0.008 0 0 1 81 LEU QD 2 no 100.0 100.0 16.603 16.603 0.000 32 13 no 0.007 0 0 1 84 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 84 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 84 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0 1 85 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0 1 86 ILE QG 24 no 100.0 100.0 0.895 0.895 0.000 11 3 no 0.020 0 0 1 87 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 88 VAL QG 4 no 100.0 100.0 24.950 24.950 0.000 26 1 no 0.014 0 0 1 89 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 90 VAL QG 11 no 100.0 100.0 2.891 2.891 0.000 16 3 no 0.015 0 0 1 92 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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