NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
396195 | 1sb6 | 6172 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1sb6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 52 _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 0.040 _Stereo_assign_list.Total_e_high_states 0.040 _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 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 4 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 4 GLN QG 13 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.059 0 0 1 5 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 5 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 7 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 8 PRO QD 3 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.047 0 0 1 10 ILE QG 34 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.159 0 0 1 12 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0 1 17 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 GLU QG 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0 1 19 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 21 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 24 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 24 GLN QE 4 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.068 0 0 1 24 GLN QG 8 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.088 0 0 1 25 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 25 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 26 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0 1 29 GLN QB 16 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.112 0 0 1 29 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 29 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 33 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0 1 34 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 35 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0 1 36 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 38 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 LYS QG 51 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0 1 40 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0 1 41 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 45 SER QB 20 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.100 0 0 1 47 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0 1 49 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 GLU QB 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0 1 50 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 GLN QB 10 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.063 0 0 1 51 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 52 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 52 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 53 ARG QB 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0 1 53 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 58 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 HIS QB 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0 1 62 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 62 GLU QG 24 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.046 0 0 1 63 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 28 20 no 0.000 0 0 1 64 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0 stop_ save_
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