NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
484308 | 2hfd | 7256 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hfd save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 141 _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 0.541 _Stereo_assign_list.Total_e_high_states 13.246 _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 3 ASN QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 ASP QB 140 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.237 0 0 1 6 PRO QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 PRO QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.072 0 0 1 8 ASP QB 99 no 100.0 0.0 0.000 0.054 0.054 4 0 no 0.275 0 0 1 10 LEU QB 24 no 100.0 99.8 2.150 2.155 0.005 8 0 no 0.162 0 0 1 10 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.069 0 0 1 11 TRP QB 64 no 100.0 85.4 0.017 0.020 0.003 5 0 no 0.108 0 0 1 12 GLN QB 56 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.166 0 0 1 12 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.054 0 0 1 12 GLN QG 55 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0 1 13 ARG QB 54 no 100.0 99.9 1.662 1.664 0.002 6 0 no 0.105 0 0 1 13 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0 1 13 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.053 0 0 1 14 MET QB 53 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0 1 14 MET QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0 1 15 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.054 0 0 1 17 ARG QB 33 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.137 0 0 1 17 ARG QD 62 no 100.0 0.0 0.000 0.013 0.013 6 4 no 0.171 0 0 1 17 ARG QG 97 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.104 0 0 1 19 TRP QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 21 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.046 0 0 1 21 PRO QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.016 0 0 1 23 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0 1 24 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0 1 24 GLU QG 50 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.141 0 0 1 25 SER QB 95 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.175 0 0 1 26 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 ARG QD 135 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.333 0 0 1 26 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.083 0 0 1 27 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 27 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 28 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 ASP QB 63 no 100.0 82.6 0.231 0.279 0.049 5 0 no 0.309 0 0 1 31 LEU QB 49 no 80.0 93.1 0.036 0.038 0.003 6 0 no 0.194 0 0 1 31 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 33 GLN QB 134 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.107 0 0 1 33 GLN QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 ASP QB 132 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.233 0 0 1 38 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.070 0 0 1 39 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 40 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 41 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 45 PRO QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 LYS QB 48 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.413 0 0 1 46 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 46 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0 1 47 ARG QB 31 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.096 0 0 1 47 ARG QD 61 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.096 0 0 1 47 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 PRO QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 52 SER QB 30 no 0.0 0.0 0.000 0.026 0.026 8 4 no 0.395 0 0 1 53 ASP QB 89 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.221 0 0 1 56 VAL QG 103 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 57 MET QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 MET QG 29 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.144 0 0 1 58 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 GLU QB 88 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.068 0 0 1 60 GLU QG 87 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.111 0 0 1 61 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0 1 61 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 62 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 63 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 GLU QG 83 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.198 0 0 1 66 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 PRO QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 ASP QB 82 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.264 0 0 1 68 TYR QB 81 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.235 0 0 1 70 TRP QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0 1 71 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0 1 71 GLN QE 28 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.116 0 0 1 71 GLN QG 27 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.143 0 0 1 72 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 74 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 ASP QB 78 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.135 0 0 1 77 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0 1 77 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 78 GLU QB 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.032 0 0 1 78 GLU QG 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0 1 79 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 GLU QB 76 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.130 0 0 1 81 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 ILE QG 43 no 100.0 99.6 0.269 0.270 0.001 6 0 no 0.106 0 0 1 84 GLY QA 119 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0 1 85 ASP QB 21 no 100.0 97.4 0.205 0.211 0.006 8 0 no 0.129 0 0 1 86 ARG QB 26 no 100.0 0.0 0.000 0.015 0.015 8 4 no 0.322 0 0 1 86 ARG QD 58 no 100.0 0.0 0.000 0.012 0.012 6 4 no 0.312 0 0 1 86 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.089 0 0 1 87 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0 1 88 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 93 PRO QG 117 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.173 0 0 1 96 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 96 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.039 0 0 1 97 VAL QG 13 no 100.0 100.0 2.443 2.443 0.000 13 0 no 0.044 0 0 1 98 PHE QB 74 no 100.0 95.4 0.004 0.004 0.000 4 0 no 0.153 0 0 1 101 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 102 ASN QB 36 no 100.0 99.1 0.496 0.500 0.004 7 1 no 0.118 0 0 1 102 ASN QD 100 no 100.0 99.1 1.756 1.772 0.016 4 1 no 0.274 0 0 1 103 TYR QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 104 ARG QB 114 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 104 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 105 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0 1 106 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 107 LEU QB 41 no 100.0 100.0 0.542 0.542 0.000 6 0 no 0.022 0 0 1 107 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.043 0 0 1 110 ILE QG 72 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.189 0 0 1 112 PRO QB 113 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.119 0 0 1 113 TRP QB 35 no 100.0 99.9 0.748 0.749 0.001 7 0 no 0.034 0 0 1 115 GLU QB 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0 1 115 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 116 LEU QB 40 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0 1 116 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.029 0 0 1 117 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 118 ASN QB 19 no 100.0 89.0 0.256 0.288 0.032 9 2 no 0.245 0 0 1 118 ASN QD 65 no 100.0 99.8 1.892 1.896 0.004 5 2 no 0.129 0 0 1 119 LEU QB 38 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.069 0 0 1 119 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 120 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 121 ARG QB 70 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.351 0 0 1 121 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 123 LEU QB 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.044 0 0 1 123 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.023 0 0 1 124 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 125 GLU QB 109 no 100.0 0.0 0.000 0.024 0.024 2 0 no 0.342 0 0 1 125 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 126 PRO QB 108 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0 1 127 GLN QB 67 no 95.0 0.0 0.000 0.065 0.065 4 0 no 0.341 0 0 1 127 GLN QG 66 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.164 0 0 1 128 GLN QB 107 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.122 0 0 1 128 GLN QG 106 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.234 0 0 1 130 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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