NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
417917 | 2dod | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dod save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 91 _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 0.003 _Stereo_assign_list.Total_e_high_states 215.459 _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 9 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 14 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 15 PRO QB 52 no 100.0 100.0 1.719 1.719 0.000 6 0 no 0.005 0 0 1 15 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 15 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 16 LEU QD 6 no 100.0 100.0 23.687 23.687 0.000 22 12 no 0.007 0 0 1 17 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 19 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 20 MET QB 54 no 100.0 100.0 1.474 1.474 0.000 6 2 no 0.000 0 0 1 20 MET QG 12 no 100.0 100.0 1.061 1.061 0.000 16 9 no 0.010 0 0 1 21 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0 1 21 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 22 GLN QB 13 no 100.0 100.0 0.804 0.804 0.000 15 6 no 0.013 0 0 1 22 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 22 GLN QG 17 no 100.0 100.0 0.848 0.848 0.000 14 4 no 0.033 0 0 1 23 PHE QB 11 no 100.0 100.0 2.188 2.188 0.000 16 8 no 0.006 0 0 1 24 LYS QB 27 no 100.0 100.0 1.193 1.193 0.000 9 2 no 0.003 0 0 1 25 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0 1 26 MET QB 25 no 100.0 100.0 0.847 0.847 0.000 10 2 no 0.018 0 0 1 26 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 LEU QB 9 no 100.0 100.0 1.926 1.926 0.000 19 7 no 0.005 0 0 1 27 LEU QD 3 no 100.0 100.0 23.575 23.575 0.000 38 9 no 0.005 0 0 1 28 LEU QB 41 no 100.0 100.0 0.728 0.728 0.000 7 3 no 0.000 0 0 1 28 LEU QD 18 no 100.0 100.0 5.596 5.596 0.000 14 5 no 0.000 0 0 1 29 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 29 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 ARG QB 26 no 100.0 100.0 1.264 1.264 0.000 10 3 no 0.001 0 0 1 30 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0 1 32 VAL QG 4 no 100.0 100.0 15.796 15.796 0.000 38 15 no 0.004 0 0 1 33 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0 1 39 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 40 LYS QB 40 no 100.0 100.0 0.975 0.975 0.000 7 0 no 0.003 0 0 1 40 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 40 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 41 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 41 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0 1 42 LEU QB 16 no 100.0 100.0 0.313 0.313 0.000 14 4 no 0.003 0 0 1 42 LEU QD 8 no 100.0 100.0 9.619 9.619 0.000 21 4 no 0.010 0 0 1 44 LYS QB 34 no 100.0 100.0 1.149 1.149 0.000 8 4 no 0.001 0 0 1 44 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0 1 44 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0 1 45 ILE QG 23 no 100.0 100.0 2.186 2.186 0.000 11 1 no 0.000 0 0 1 46 VAL QG 10 no 100.0 100.0 7.114 7.114 0.000 16 0 no 0.016 0 0 1 47 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 49 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 50 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.003 0 0 1 50 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 TYR QB 15 no 100.0 100.0 1.400 1.400 0.000 14 1 no 0.001 0 0 1 52 LEU QB 56 no 100.0 100.0 1.728 1.728 0.000 6 3 no 0.002 0 0 1 52 LEU QD 19 no 100.0 100.0 7.516 7.516 0.000 13 4 no 0.003 0 0 1 53 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 53 LEU QD 5 no 100.0 100.0 33.249 33.249 0.000 25 10 no 0.013 0 0 1 54 LEU QB 21 no 100.0 100.0 1.130 1.130 0.000 12 6 no 0.017 0 0 1 54 LEU QD 1 no 100.0 100.0 15.748 15.748 0.000 43 21 no 0.024 0 0 1 55 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 GLU QB 14 no 100.0 100.0 2.061 2.061 0.000 15 8 no 0.011 0 0 1 58 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.038 0 0 1 59 ARG QB 24 no 100.0 100.0 0.991 0.991 0.000 10 0 no 0.000 0 0 1 59 ARG QG 22 no 100.0 100.0 1.335 1.335 0.000 11 0 no 0.016 0 0 1 60 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 60 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 61 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 62 VAL QG 2 no 100.0 100.0 36.909 36.909 0.000 41 19 no 0.013 0 0 1 64 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 65 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 66 TYR QB 20 no 100.0 100.0 0.782 0.782 0.000 13 5 no 0.000 0 0 1 67 VAL QG 7 no 100.0 100.0 8.543 8.543 0.000 21 1 no 0.007 0 0 1 68 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0 1 70 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.033 0 0 1 70 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 72 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 GLU QB 75 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.075 0 0 1 74 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 ARG QG 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0 stop_ save_
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