NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
636854 | 5oqk | 34169 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5oqk save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 38 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 2.6 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 0.486 _Stereo_assign_list.Total_e_high_states 1.454 _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 6 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 LEU QB 13 no 70.0 79.4 0.190 0.239 0.049 6 0 no 0.548 0 2 1 7 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0 1 9 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0 1 11 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 MET QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 MET QG 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 14 ARG QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 31 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 LYS QB 38 no 60.0 98.6 0.504 0.511 0.007 1 0 no 0.261 0 0 1 47 ILE QG 10 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.218 0 0 1 48 ILE QG 9 no 10.0 2.3 0.000 0.000 0.000 6 0 no 0.036 0 0 1 49 GLN QB 4 no 30.0 18.9 0.012 0.062 0.050 7 4 no 0.575 0 1 1 49 GLN QE 14 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.057 0 0 1 49 GLN QG 37 no 60.0 30.9 0.133 0.430 0.297 1 0 yes 1.653 1 4 1 51 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 ASN QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0 1 58 MET QG 1 no 100.0 0.0 0.000 0.016 0.016 12 0 no 0.166 0 0 1 94 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 108 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 112 GLN QE 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0 1 112 GLN QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 115 GLN QE 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 1 119 LEU QD 2 no 30.0 82.8 0.058 0.070 0.012 8 0 no 0.268 0 0 1 135 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 135 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 139 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 141 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0 1 142 LYS QB 6 no 100.0 67.9 0.072 0.106 0.034 6 0 no 0.272 0 0 1 142 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 144 ARG QB 5 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0 1 146 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 147 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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