NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
632287 | 6gdl | 34263 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gdl save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 68 _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 0.006 _Stereo_assign_list.Total_e_high_states 2.054 _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 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 4 LEU QD 1 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.158 0 0 1 6 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0 1 8 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 9 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 11 GLU QB 20 no 100.0 100.0 1.812 1.812 0.001 6 0 no 0.100 0 0 1 12 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 14 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 PHE QB 10 no 100.0 100.0 0.236 0.236 0.000 7 0 no 0.000 0 0 1 18 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 20 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 21 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.065 0 0 1 32 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 33 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0 1 35 VAL QG 2 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.096 0 0 1 36 MET QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0 1 38 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 39 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 41 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.079 0 0 1 49 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 50 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 MET QG 15 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0 1 52 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0 1 56 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 ASP QB 8 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.031 0 0 1 65 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 66 PRO QD 4 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.031 0 0 1 66 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 67 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 69 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 69 LEU QD 7 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.112 0 0 1 71 MET QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 75 LYS QG 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 76 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 MET QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 77 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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