NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
423782 | 2ffw | 6920 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ffw save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 54 _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 13 _Stereo_assign_list.Total_e_low_states 0.018 _Stereo_assign_list.Total_e_high_states 12.748 _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 5 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 ASP QB 24 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.064 0 0 1 30 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 LYS QG 23 no 92.3 100.0 0.295 0.295 0.000 4 0 no 0.000 0 0 1 31 VAL QG 6 no 100.0 100.0 0.860 0.860 0.000 9 0 no 0.000 0 0 1 32 LEU QB 47 no 84.6 100.0 0.020 0.020 0.000 2 0 no 0.000 0 0 1 32 LEU QD 5 no 100.0 100.0 0.719 0.719 0.000 9 0 no 0.000 0 0 1 33 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 34 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 35 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 36 CYS QB 16 no 100.0 100.0 0.041 0.041 0.000 5 0 no 0.000 0 0 1 37 ASP QB 22 no 100.0 75.7 0.017 0.022 0.005 4 0 no 0.068 0 0 1 38 GLN QB 35 no 100.0 100.0 0.461 0.461 0.000 3 0 no 0.000 0 0 1 38 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 ASP QB 54 no 100.0 100.0 0.179 0.179 0.000 1 0 no 0.000 0 0 1 40 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 PRO QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 ASP QB 34 no 100.0 100.0 1.350 1.350 0.000 3 0 no 0.002 0 0 1 45 VAL QG 8 no 84.6 100.0 0.074 0.074 0.000 8 0 no 0.000 0 0 1 48 CYS QB 4 no 100.0 100.0 0.679 0.679 0.000 10 5 no 0.000 0 0 1 49 VAL QG 7 no 7.7 100.0 0.004 0.004 0.000 8 0 no 0.000 0 0 1 51 CYS QB 9 no 100.0 100.0 0.897 0.897 0.000 8 3 no 0.000 0 0 1 52 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 VAL QG 2 no 100.0 100.0 2.811 2.811 0.000 15 2 no 0.000 0 0 1 54 SER QB 33 no 76.9 100.0 0.075 0.075 0.000 3 0 no 0.000 0 0 1 55 TYR QB 10 no 100.0 100.0 0.262 0.262 0.000 7 0 no 0.000 0 0 1 56 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 59 CYS QB 31 no 100.0 100.0 0.557 0.557 0.000 3 0 no 0.000 0 0 1 60 LEU QB 20 no 100.0 100.0 0.066 0.066 0.000 4 0 no 0.000 0 0 1 60 LEU QD 1 no 23.1 100.0 0.100 0.100 0.000 16 3 no 0.000 0 0 1 61 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 HIS QB 15 no 100.0 100.0 1.010 1.010 0.000 5 0 no 0.000 0 0 1 65 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 66 ASN QB 19 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.186 0 0 1 69 PRO QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 PHE QB 14 no 92.3 100.0 0.207 0.207 0.000 5 0 no 0.003 0 0 1 72 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 HIS QB 11 no 100.0 100.0 1.341 1.341 0.000 6 0 no 0.002 0 0 1 74 ARG QB 13 no 100.0 100.0 0.471 0.471 0.000 5 0 no 0.000 0 0 1 74 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 LEU QB 37 no 100.0 100.0 0.095 0.095 0.000 2 0 no 0.000 0 0 1 75 LEU QD 3 no 38.5 100.0 0.014 0.014 0.000 13 3 no 0.000 0 0 1 77 GLU QB 30 no 100.0 100.0 0.123 0.123 0.000 3 0 no 0.000 0 0 1 78 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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