NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
606237 | 5l3m | 34001 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5l3m save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 70 _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 0.164 _Stereo_assign_list.Total_e_high_states 86.807 _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 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 3 ARG QB 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.020 0 0 1 4 PRO QB 61 no 100.0 100.0 0.512 0.512 0.000 4 0 no 0.038 0 0 1 4 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.021 0 0 1 6 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0 1 8 LEU QB 9 no 100.0 100.0 1.022 1.023 0.000 14 4 no 0.059 0 0 1 8 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.042 0 0 1 9 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0 1 12 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0 1 13 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 13 LEU QD 4 no 85.0 0.0 0.000 0.013 0.013 32 14 no 0.153 0 0 1 14 VAL QG 2 no 100.0 100.0 48.742 48.746 0.005 35 10 no 0.154 0 0 1 15 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 17 LEU QB 8 no 100.0 100.0 1.571 1.571 0.000 14 4 no 0.000 0 0 1 17 LEU QD 1 no 100.0 99.6 26.345 26.445 0.100 61 20 no 0.357 0 0 1 18 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 18 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 18 GLN QG 13 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.009 0 0 1 19 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 VAL QG 10 no 80.0 0.0 0.000 0.002 0.002 12 0 no 0.088 0 0 1 21 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 23 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0 1 24 ARG QG 32 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0 1 25 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.025 0 0 1 27 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 28 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0 1 30 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.050 0 0 1 31 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0 1 31 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.050 0 0 1 33 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.038 0 0 1 34 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0 1 35 VAL QG 5 no 100.0 99.9 2.260 2.263 0.003 19 2 no 0.116 0 0 1 36 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0 1 38 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0 1 41 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 ARG QB 21 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0 1 44 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 VAL QG 20 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0 1 46 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 47 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 48 CYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 49 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0 1 51 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0 1 51 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 53 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0 1 54 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 55 LEU QB 14 no 100.0 100.0 2.028 2.028 0.000 10 3 no 0.021 0 0 1 55 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0 1 57 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0 1 58 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 58 LEU QD 3 no 100.0 0.0 0.000 0.032 0.032 32 10 no 0.231 0 0 1 59 GLU QB 6 no 100.0 100.0 2.860 2.860 0.000 16 3 no 0.018 0 0 1 59 GLU QG 26 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.078 0 0 1 61 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 62 CYS QB 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0 1 65 PRO QB 43 no 100.0 100.0 0.601 0.601 0.000 4 0 no 0.036 0 0 1 65 PRO QD 16 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.100 0 0 1 65 PRO QG 24 no 100.0 100.0 0.702 0.702 0.000 7 0 no 0.022 0 0 1 67 LYS QB 42 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 stop_ save_
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