NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
470058 | 2aj0 | 6811 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2aj0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 74 _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 0.066 _Stereo_assign_list.Total_e_high_states 0.066 _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 4 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 6 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 7 TYR QB 4 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0 1 8 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 8 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0 1 10 ASP QB 14 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.066 0 0 1 11 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 12 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 12 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 16 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 CYS QB 25 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.088 0 0 1 20 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 20 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LYS QE 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0 1 20 LYS QG 19 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.056 0 0 1 21 PHE QB 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.058 0 0 1 22 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 22 GLU QG 59 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.184 0 0 1 23 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0 1 24 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0 1 24 ASN QD 2 no 100.0 0.0 0.000 0.004 0.004 22 8 no 0.089 0 0 1 25 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 26 LYS QB 28 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.107 0 0 1 26 LYS QD 27 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.098 0 0 1 26 LYS QG 36 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.095 0 0 1 27 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0 1 28 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 29 GLU QB 57 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.157 0 0 1 29 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0 1 31 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 33 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 33 GLU QG 55 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.192 0 0 1 35 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0 1 36 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 37 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.040 0 0 1 37 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 38 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 39 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 41 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 42 LYS QB 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0 1 42 LYS QG 11 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.013 0 0 1 43 ILE QG 9 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.050 0 0 1 45 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 47 GLY QA 33 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.162 0 0 1 48 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 SER QB 22 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.061 0 0 1 51 ILE QG 8 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 52 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 52 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 53 GLN QE 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.042 0 0 1 53 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0 1 54 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0 1 55 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0 1 55 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 56 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 61 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 61 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 63 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 63 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 44 24 no 0.000 0 0 1 64 LYS QD 17 no 0.0 0.0 0.000 0.010 0.010 10 4 no 0.173 0 0 1 64 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 GLU QB 66 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.165 0 0 1 68 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0 stop_ save_
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