NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
399074 | 1tuz | 6208 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tuz save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 134 _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 0.120 _Stereo_assign_list.Total_e_high_states 16.327 _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 1 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 1 MET QG 82 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0 1 3 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 4 GLU QB 81 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.133 0 0 1 5 ARG QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 GLY QA 133 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.198 0 0 1 7 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 8 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 11 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 12 ASP QB 37 no 50.0 98.2 0.119 0.122 0.002 9 2 no 0.135 0 0 1 15 GLN QB 19 no 100.0 0.0 0.000 0.001 0.001 18 10 no 0.036 0 0 1 15 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.006 0 0 1 15 GLN QG 21 no 100.0 0.0 0.000 0.009 0.009 16 8 no 0.182 0 0 1 16 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 16 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0 1 17 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.028 0 0 1 17 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0 1 18 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 GLU QB 78 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.295 0 0 1 21 GLU QG 77 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.121 0 0 1 22 TYR QB 76 no 100.0 93.9 0.026 0.028 0.002 6 0 no 0.067 0 0 1 23 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0 1 25 LYS QB 29 no 100.0 99.8 0.147 0.147 0.000 10 2 no 0.044 0 0 1 26 LYS QB 24 no 100.0 99.9 0.115 0.116 0.000 13 4 no 0.041 0 0 1 26 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0 1 26 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 VAL QG 9 no 85.0 100.0 0.223 0.223 0.000 27 7 no 0.000 0 0 1 28 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 29 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 30 VAL QG 3 no 100.0 100.0 2.248 2.248 0.000 31 2 no 0.000 0 0 1 31 LEU QB 74 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.090 0 0 1 31 LEU QD 13 no 50.0 100.0 0.104 0.104 0.000 22 3 no 0.000 0 0 1 32 LYS QG 73 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.102 0 0 1 33 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 LEU QD 11 no 100.0 100.0 0.199 0.199 0.000 23 0 no 0.000 0 0 1 35 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0 1 37 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 GLU QB 71 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.185 0 0 1 39 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 41 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 41 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0 1 42 TYR QB 91 no 100.0 99.8 0.021 0.021 0.000 5 0 no 0.016 0 0 1 43 VAL QG 7 no 100.0 100.0 3.779 3.779 0.000 30 4 no 0.000 0 0 1 44 GLN QB 86 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.116 0 0 1 44 GLN QE 55 no 55.0 100.0 0.026 0.026 0.000 7 4 no 0.000 0 0 1 45 GLY QA 68 no 100.0 89.4 0.043 0.048 0.005 6 0 no 0.136 0 0 1 46 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 GLY QA 92 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.021 0 0 1 50 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0 1 52 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 53 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 54 GLN QE 20 no 90.0 98.0 0.196 0.200 0.004 17 2 no 0.095 0 0 1 54 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 55 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 55 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.009 0 0 1 55 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 PHE QB 52 no 60.0 100.0 0.027 0.027 0.000 7 0 no 0.000 0 0 1 57 LEU QB 25 no 100.0 100.0 0.042 0.042 0.000 12 4 no 0.000 0 0 1 57 LEU QD 6 no 90.0 100.0 0.338 0.338 0.000 31 8 no 0.000 0 0 1 58 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0 1 58 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 59 ILE QG 66 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.138 0 0 1 60 TYR QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 LEU QD 4 no 100.0 100.0 0.477 0.477 0.000 31 6 no 0.000 0 0 1 62 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 62 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 VAL QG 2 no 100.0 100.0 0.223 0.223 0.000 36 8 no 0.000 0 0 1 65 ASN QB 65 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.125 0 0 1 65 ASN QD 111 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.165 0 0 1 66 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 22 16 no 0.000 0 0 1 67 PRO QB 110 no 25.0 88.7 0.003 0.004 0.000 4 0 no 0.046 0 0 1 67 PRO QD 126 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 67 PRO QG 50 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.006 0 0 1 68 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 HIS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 LEU QB 54 no 100.0 98.2 0.258 0.263 0.005 7 2 no 0.130 0 0 1 70 LEU QD 1 no 100.0 100.0 2.807 2.807 0.000 51 17 no 0.000 0 0 1 71 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 72 LEU QD 15 no 45.0 100.0 0.006 0.006 0.000 22 6 no 0.000 0 0 1 74 LEU QB 53 no 100.0 100.0 0.001 0.001 0.000 7 1 no 0.053 0 0 1 74 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 31 8 no 0.000 0 0 1 75 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 76 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0 1 76 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 77 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 78 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 79 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0 1 81 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0 1 82 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.012 0 0 1 84 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.047 0 0 1 84 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 85 ASN QD 127 no 85.0 100.0 0.375 0.375 0.000 3 0 no 0.000 0 0 1 86 GLU QB 63 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.163 0 0 1 88 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.030 0 0 1 88 ASN QD 22 no 100.0 100.0 1.185 1.185 0.000 15 4 no 0.028 0 0 1 89 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 91 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0 1 91 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 93 VAL QG 12 no 100.0 100.0 1.428 1.428 0.000 23 4 no 0.000 0 0 1 94 VAL QG 8 no 5.0 100.0 0.000 0.000 0.000 29 6 no 0.000 0 0 1 96 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 96 LEU QD 10 no 95.0 100.0 0.864 0.864 0.000 24 6 no 0.000 0 0 1 97 ASN QD 104 no 35.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0 1 98 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 99 VAL QG 17 no 45.0 100.0 0.002 0.002 0.000 20 6 no 0.000 0 0 1 101 CYS QB 61 no 100.0 99.7 0.054 0.054 0.000 6 0 no 0.044 0 0 1 102 TYR QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 103 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 104 SER QB 36 no 95.0 99.7 0.201 0.201 0.001 9 2 no 0.032 0 0 1 105 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 105 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 106 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 106 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.000 0 0 1 107 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 107 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 109 GLY QA 98 no 90.0 97.2 0.092 0.095 0.003 4 0 no 0.193 0 0 1 110 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0 1 111 PRO QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 111 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0 1 112 GLU QB 97 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.152 0 0 1 113 ASP QB 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.049 0 0 1 114 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0 1 114 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0 1 115 LEU QB 28 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.146 0 0 1 115 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 116 GLU QB 94 no 100.0 98.8 0.454 0.460 0.005 4 0 no 0.137 0 0 1 116 GLU QG 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0 1 117 TRP QB 51 no 100.0 93.8 0.118 0.125 0.008 7 0 no 0.260 0 0 stop_ save_
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