NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
457904 | 2ksh | 16662 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ksh save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 150 _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 0.151 _Stereo_assign_list.Total_e_high_states 0.151 _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 SER QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 3 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0 1 3 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 22 16 no 0.000 0 0 1 4 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 4 LYS QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 4 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 5 SER QB 80 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0 1 6 ASP QB 121 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.064 0 0 1 7 GLU QB 57 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.134 0 0 1 7 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0 1 8 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0 1 9 PHE QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.025 0 0 1 11 LYS QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 11 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0 1 11 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 12 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 15 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.051 0 0 1 16 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.000 0 0 1 17 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 18 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 ILE QG 41 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.069 0 0 1 20 ASP QB 24 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.049 0 0 1 21 PRO QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 21 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 23 ASN QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 ARG QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0 1 25 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 25 GLN QE 128 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 25 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 27 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 28 HIS QB 53 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.119 0 0 1 29 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 30 TYR QB 33 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.088 0 0 1 31 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0 1 31 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 32 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 33 ARG QB 76 no 100.0 0.0 0.000 0.033 0.033 6 0 no 0.464 0 0 1 33 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 33 ARG QG 32 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.110 0 0 1 34 ILE QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 36 GLN QE 127 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 36 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.027 0 0 1 37 GLY QA 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 LYS QB 110 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.121 0 0 1 39 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 41 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 42 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0 1 42 LYS QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 42 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 42 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0 1 43 ASN QB 75 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0 1 43 ASN QD 129 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 44 TRP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 46 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 46 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 47 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 48 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0 1 48 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 49 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 49 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 52 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0 1 52 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 53 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.075 0 0 1 53 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0 1 54 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 55 GLU QB 105 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.117 0 0 1 55 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 56 SER QB 7 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.012 0 0 1 57 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.005 0 0 1 61 GLU QG 16 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.176 0 0 1 64 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 64 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 66 MET QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 GLU QB 72 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.228 0 0 1 67 GLU QG 39 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.088 0 0 1 68 ASP QB 10 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.097 0 0 1 69 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0 1 71 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0 1 71 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 72 PHE QB 68 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.096 0 0 1 74 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 GLY QA 83 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.113 0 0 1 77 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 79 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 79 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.000 0 0 1 80 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.059 0 0 1 80 PRO QG 126 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 82 LYS QB 99 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.141 0 0 1 83 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 83 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.059 0 0 1 85 MET QB 125 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 85 MET QG 124 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 87 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 87 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0 1 87 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 88 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 89 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 89 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 89 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 90 MET QB 37 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.108 0 0 1 90 MET QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0 1 91 GLU QB 65 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.189 0 0 1 91 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.000 0 0 1 93 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 94 GLY QA 64 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.089 0 0 1 95 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0 1 95 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0 1 96 VAL QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 97 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 97 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 98 LEU QB 63 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.222 0 0 1 98 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 30 24 no 0.000 0 0 1 99 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 100 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 102 LEU QB 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0 1 102 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0 1 103 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 103 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0 1 104 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 104 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 105 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 106 ILE QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 108 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 109 LEU QB 82 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.192 0 0 1 109 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 110 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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