NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
641958 | 6f2x | 34300 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6f2x save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 68 _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 0.088 _Stereo_assign_list.Total_e_high_states 24.600 _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 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 PRO QB 27 no 100.0 100.0 0.924 0.924 0.000 6 0 no 0.071 0 0 1 4 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 VAL QG 1 no 100.0 100.0 14.730 14.736 0.006 33 8 no 0.113 0 0 1 20 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 VAL QG 4 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.164 0 0 1 26 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 LEU QB 18 no 100.0 99.4 1.691 1.700 0.009 8 0 no 0.113 0 0 1 31 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0 1 32 HIS QB 17 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.069 0 0 1 36 PRO QB 41 no 100.0 99.3 1.387 1.396 0.009 4 0 no 0.190 0 0 1 36 PRO QD 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.126 0 0 1 37 VAL QG 3 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.134 0 0 1 38 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0 1 39 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0 1 39 GLU QG 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.152 0 0 1 41 ASP QB 62 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.146 0 0 1 58 MET QG 16 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.130 0 0 1 63 SER QB 15 no 100.0 100.0 0.885 0.886 0.000 8 0 no 0.037 0 0 1 65 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 VAL QG 14 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.064 0 0 1 71 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0 1 75 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0 1 85 LEU QB 24 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.092 0 0 1 88 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0 1 89 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 91 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 95 ASP QB 20 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.079 0 0 1 96 LEU QD 5 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.113 0 0 1 100 GLY QA 68 no 100.0 100.0 0.239 0.239 0.000 1 0 no 0.000 0 0 1 101 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.034 0 0 1 105 VAL QG 9 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.141 0 0 1 112 PRO QG 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.122 0 0 1 121 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 127 PHE QB 21 no 100.0 100.0 0.689 0.689 0.000 7 0 no 0.029 0 0 1 128 GLU QB 13 no 85.0 99.5 0.661 0.664 0.003 9 0 no 0.126 0 0 1 129 VAL QG 8 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.061 0 0 1 148 HIS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0 1 150 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.084 0 0 1 152 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 155 PRO QB 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0 1 156 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 156 LEU QD 19 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.141 0 0 1 158 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 158 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 160 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0 1 160 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0 1 161 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.020 0 0 1 163 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 172 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 176 HIS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0 1 177 GLY QA 50 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.162 0 0 1 179 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 189 ARG QB 23 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0 1 189 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 207 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 208 ASP QB 30 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0 1 209 GLU QG 29 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.210 0 0 1 211 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 212 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 212 GLU QG 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0 1 214 LEU QB 6 no 100.0 99.9 3.306 3.309 0.002 11 2 no 0.099 0 0 1 216 VAL QG 2 no 100.0 0.0 0.000 0.004 0.004 20 8 no 0.134 0 0 stop_ save_
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