NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
442525 | 2kcu | 16097 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kcu save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 142 _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 0.108 _Stereo_assign_list.Total_e_high_states 1.926 _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 2 ASP QB 46 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.118 0 0 1 3 PHE QB 88 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.118 0 0 1 4 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 GLN QB 84 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.136 0 0 1 7 PHE QB 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.125 0 0 1 8 VAL QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 CYS QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0 1 10 GLU QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 LEU QB 26 no 40.0 81.3 0.039 0.048 0.009 8 1 no 0.272 0 0 1 11 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 1 12 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 12 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 12 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0 1 14 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 17 VAL QG 16 no 15.0 100.0 0.027 0.027 0.000 11 6 no 0.000 0 0 1 18 PRO QB 51 no 25.0 99.5 0.002 0.002 0.000 5 2 no 0.015 0 0 1 18 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 20 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 21 LEU QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 23 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0 1 25 GLN QG 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.151 0 0 1 28 MET QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 GLU QB 76 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0 1 30 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 LEU QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0 1 31 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 34 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0 1 34 LEU QD 25 no 5.0 100.0 0.005 0.005 0.000 9 0 no 0.000 0 0 1 35 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 36 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 LEU QB 30 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.072 0 0 1 45 LEU QD 8 no 15.0 100.0 0.068 0.068 0.000 18 8 no 0.000 0 0 1 46 LEU QB 71 no 70.0 92.6 0.063 0.068 0.005 4 0 no 0.174 0 0 1 46 LEU QD 4 no 30.0 100.0 0.101 0.101 0.000 21 7 no 0.000 0 0 1 49 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 49 GLN QE 15 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0 1 49 GLN QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 LYS QB 20 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.071 0 0 1 51 LYS QD 29 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.082 0 0 1 51 LYS QE 22 no 0.0 0.0 0.000 0.004 0.004 10 8 no 0.129 0 0 1 51 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0 1 53 PRO QG 126 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.155 0 0 1 58 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 TYR QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 MET QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0 1 64 MET QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 PHE QB 122 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.175 0 0 1 70 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 75 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 76 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 77 VAL QG 2 no 25.0 100.0 0.037 0.037 0.000 22 3 no 0.000 0 0 1 78 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 78 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 26 20 no 0.000 0 0 1 82 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.076 0 0 1 82 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 84 SER QB 48 no 0.0 0.0 0.000 0.001 0.001 6 6 no 0.072 0 0 1 86 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 88 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 90 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 93 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 94 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 95 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0 1 96 LYS QD 36 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.126 0 0 1 96 LYS QE 41 no 0.0 0.0 0.000 0.005 0.005 6 4 no 0.310 0 0 1 96 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0 1 100 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 101 LEU QB 115 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.054 0 0 1 101 LEU QD 32 no 15.0 100.0 0.031 0.031 0.000 7 2 no 0.000 0 0 1 102 TYR QB 141 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 108 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 108 GLU QG 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0 1 109 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 110 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 110 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 112 VAL QG 3 no 60.0 100.0 0.167 0.167 0.000 21 6 no 0.000 0 0 1 113 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 114 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0 1 116 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 116 LEU QD 5 no 30.0 100.0 0.097 0.097 0.000 20 4 no 0.000 0 0 1 117 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 118 LYS QB 58 no 15.0 30.4 0.001 0.005 0.003 4 0 no 0.152 0 0 1 118 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 118 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 119 TRP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 120 VAL QG 19 no 45.0 100.0 0.222 0.222 0.000 10 2 no 0.000 0 0 1 121 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 122 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.089 0 0 1 123 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 123 ASN QD 50 no 100.0 0.0 0.000 0.007 0.007 5 0 no 0.170 0 0 1 125 PHE QB 10 no 30.0 92.4 0.245 0.265 0.020 14 6 no 0.219 0 0 1 126 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 127 LEU QB 49 no 100.0 99.1 0.369 0.373 0.003 5 0 no 0.126 0 0 1 127 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 130 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 133 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 135 TYR QB 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 136 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 136 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 137 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 138 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 139 PRO QB 89 no 10.0 78.7 0.001 0.002 0.000 3 2 no 0.065 0 0 1 139 PRO QD 140 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 141 GLU QB 55 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.150 0 0 1 141 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 144 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 144 PRO QD 99 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.226 0 0 1 144 PRO QG 98 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.116 0 0 1 145 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 146 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 146 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 147 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 147 LEU QD 7 no 45.0 100.0 0.259 0.259 0.000 18 6 no 0.000 0 0 1 148 ARG QB 139 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 150 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 151 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 152 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 153 LEU QB 33 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.161 0 0 1 154 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 154 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 155 LEU QB 90 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.167 0 0 1 155 LEU QD 6 no 35.0 100.0 0.084 0.084 0.000 20 5 no 0.000 0 0 1 156 HIS QB 53 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.193 0 0 1 157 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Friday, March 29, 2024 6:13:11 AM GMT (wattos1)