NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
628512 | 6axd | 30340 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6axd save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 18 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 17 _Stereo_assign_list.Deassign_percentage 94.4 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 187.488 _Stereo_assign_list.Total_e_high_states 187.488 _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 40 ILE QG 5 no 15.0 0.0 0.000 2.879 2.879 14 0 yes 1.427 18 60 1 42 LEU QD 16 no 90.0 0.0 0.000 3.245 3.245 8 0 yes 1.691 29 56 1 43 PRO QD 18 no 0.0 0.0 0.000 0.056 0.056 2 0 no 0.497 0 0 1 45 PHE QB 15 no 100.0 0.0 0.000 3.650 3.650 10 0 yes 1.757 32 57 1 47 GLN QE 9 no 10.0 0.0 0.000 12.186 12.186 12 0 yes 3.206 49 76 1 48 VAL QG 14 no 85.0 0.0 0.000 9.217 9.217 10 0 yes 2.023 82 110 1 50 PRO QD 17 no 0.0 0.0 0.000 47.065 47.065 2 0 yes 6.803 40 40 1 52 VAL QG 13 no 95.0 0.0 0.000 2.174 2.174 10 0 yes 1.267 20 50 1 53 PHE QB 8 no 75.0 0.0 0.000 3.023 3.023 12 0 yes 1.995 17 71 1 56 LEU QD 7 no 90.0 0.0 0.000 45.761 45.761 12 0 yes 4.498 139 162 1 60 LEU QD 6 no 65.0 0.0 0.000 13.689 13.689 12 0 yes 2.308 95 100 1 61 GLN QE 12 no 100.0 0.0 0.000 2.261 2.261 10 0 yes 1.727 20 21 1 64 LEU QD 1 no 90.0 0.0 0.000 20.706 20.706 18 0 yes 1.822 175 217 1 65 LYS QD 11 no 10.0 0.0 0.000 11.095 11.095 10 0 yes 2.104 64 100 1 68 TYR QB 3 no 10.0 0.0 0.000 4.744 4.744 16 0 yes 1.892 20 53 1 70 GLN QB 10 no 10.0 0.0 0.000 0.872 0.872 12 8 yes 0.611 0 20 1 70 GLN QE 4 no 10.0 0.0 0.000 1.208 1.208 16 8 yes 1.094 1 38 1 70 GLN QG 2 no 70.0 0.0 0.000 3.655 3.655 18 8 yes 1.615 23 86 stop_ save_
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