NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
370691 | 1bym | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bym 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 0.090 _Stereo_assign_list.Total_e_high_states 3.048 _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 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 4 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 6 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 9 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 19 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.055 0 0 1 22 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 25 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0 1 29 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 31 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 32 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 33 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 VAL QG 4 no 100.0 68.7 0.006 0.009 0.003 11 1 no 0.188 0 0 1 35 ARG QB 12 no 0.0 0.0 0.000 0.023 0.023 8 0 no 0.262 0 0 1 36 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.055 0 0 1 37 VAL QG 2 no 85.0 100.0 0.334 0.334 0.000 15 2 no 0.000 0 0 1 38 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 38 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0 1 39 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 42 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0 1 43 PHE QB 40 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.115 0 0 1 44 GLN QB 62 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0 1 46 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0 1 49 GLN QB 60 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0 1 50 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 52 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 52 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0 1 53 LEU QB 47 no 5.0 20.4 0.000 0.001 0.001 3 0 no 0.057 0 0 1 53 LEU QD 6 no 100.0 100.0 1.178 1.178 0.000 9 0 no 0.000 0 0 1 54 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0 1 55 ASP QB 59 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 57 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 60 VAL QG 5 no 50.0 98.5 0.042 0.043 0.001 10 0 no 0.108 0 0 1 61 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0 1 62 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 63 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0 1 63 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 64 VAL QG 1 no 100.0 98.5 1.323 1.344 0.021 22 7 no 0.219 0 0 1 65 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 GLY QA 36 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.078 0 0 1 72 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 73 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 75 LEU QB 9 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.048 0 0 1 75 LEU QD 31 no 50.0 77.0 0.056 0.073 0.017 5 1 no 0.219 0 0 1 76 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 77 HIS QB 13 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.100 0 0 1 78 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 78 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 79 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0 1 81 ASP QB 18 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.071 0 0 1 83 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 84 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.034 0 0 1 84 LEU QD 3 no 20.0 92.6 0.017 0.018 0.001 15 3 no 0.108 0 0 1 87 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0 1 88 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 ILE QG 15 no 0.0 0.0 0.000 0.010 0.010 7 0 no 0.168 0 0 1 93 ARG QB 45 no 90.0 19.8 0.000 0.000 0.000 3 0 no 0.064 0 0 1 93 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 94 ILE QG 7 no 95.0 68.7 0.001 0.001 0.000 9 1 no 0.085 0 0 1 96 GLU QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0 1 97 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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