NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
612670 | 5u3h | 30205 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5u3h save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 78 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 1.3 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 2.288 _Stereo_assign_list.Total_e_high_states 2.288 _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 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0 1 21 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0 1 23 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 24 LEU QB 50 no 100.0 0.0 0.000 0.077 0.077 4 0 no 0.481 0 0 1 24 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 25 PRO QB 26 no 100.0 0.0 0.000 0.064 0.064 8 4 no 0.679 0 2 1 25 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 26 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 31 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 33 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 36 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 37 TRP QB 47 no 100.0 0.0 0.000 0.156 0.156 4 0 no 0.473 0 0 1 38 GLN QB 69 no 100.0 0.0 0.000 0.159 0.159 2 0 no 0.483 0 0 1 38 GLN QG 21 no 100.0 0.0 0.000 0.171 0.171 10 8 no 0.661 0 5 1 39 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 40 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 41 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 44 16 no 0.000 0 0 1 44 GLY QA 20 no 100.0 0.0 0.000 0.171 0.171 10 8 no 0.661 0 5 1 45 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0 1 49 GLU QG 56 no 95.0 0.0 0.000 0.171 0.171 4 4 no 0.889 0 5 1 51 ASP QB 34 no 0.0 0.0 0.000 0.080 0.080 6 4 no 0.693 0 3 1 52 PHE QB 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 53 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 GLN QB 46 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.118 0 0 1 55 GLN QB 25 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.118 0 0 1 56 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 57 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 58 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 61 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 65 LEU QB 30 no 100.0 0.0 0.000 0.032 0.032 6 0 no 0.426 0 0 1 65 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0 1 67 GLY QA 24 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.157 0 0 1 68 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 68 GLN QG 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0 1 69 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 69 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 70 HIS QB 33 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.157 0 0 1 71 GLN QG 63 no 0.0 0.0 0.000 0.708 0.708 2 0 yes 1.004 1 20 1 74 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 75 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 GLU QG 43 no 0.0 0.0 0.000 0.036 0.036 4 0 no 0.661 0 2 1 77 GLN QB 16 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.207 0 0 1 77 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 ASP QB 14 no 100.0 0.0 0.000 0.109 0.109 12 4 no 0.886 0 3 1 81 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 44 8 no 0.000 0 0 1 83 ASN QB 42 no 100.0 0.0 0.000 0.039 0.039 4 0 no 0.703 0 1 1 84 HIS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 85 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 ARG QD 8 no 100.0 0.0 0.000 0.251 0.251 16 8 no 0.889 0 8 1 87 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 87 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 52 16 no 0.000 0 0 1 89 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 94 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 94 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 34 4 no 0.000 0 0 1 95 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 LYS QB 12 no 100.0 0.0 0.000 0.056 0.056 12 0 no 0.688 0 2 1 96 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 99 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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