NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
376144 | 1ff7 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ff7 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 40 _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 0.001 _Stereo_assign_list.Total_e_high_states 17.441 _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 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 5 GLN QE 19 no 50.0 100.0 0.008 0.008 0.000 7 0 no 0.005 0 0 1 6 CYS QB 39 no 15.0 100.0 0.013 0.013 0.000 2 0 no 0.001 0 0 1 8 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 PRO QB 13 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 10 PRO QD 4 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 10 PRO QG 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 11 CYS QB 11 no 100.0 100.0 2.007 2.007 0.000 10 2 no 0.021 0 0 1 12 GLN QE 34 no 75.0 100.0 0.727 0.727 0.000 4 3 no 0.020 0 0 1 12 GLN QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0 1 13 ASN QB 18 no 100.0 100.0 2.503 2.503 0.000 7 0 no 0.010 0 0 1 13 ASN QD 9 no 95.0 100.0 0.188 0.188 0.000 11 1 no 0.012 0 0 1 14 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 15 GLY QA 25 no 100.0 100.0 0.137 0.137 0.000 6 0 no 0.000 0 0 1 16 SER QB 15 no 100.0 100.0 0.249 0.249 0.000 9 4 no 0.003 0 0 1 17 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0 1 18 LYS QB 3 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.026 0 0 1 19 ASP QB 36 no 50.0 99.6 0.032 0.032 0.000 2 0 no 0.022 0 0 1 20 GLN QB 6 no 100.0 100.0 0.596 0.596 0.000 12 0 no 0.000 0 0 1 20 GLN QE 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 21 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 24 TYR QB 5 no 100.0 100.0 2.418 2.418 0.000 13 0 no 0.015 0 0 1 25 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 26 CYS QB 10 no 100.0 100.0 1.978 1.978 0.000 10 2 no 0.021 0 0 1 27 PHE QB 8 no 100.0 100.0 2.173 2.173 0.000 12 4 no 0.003 0 0 1 28 CYS QB 21 no 100.0 100.0 1.521 1.521 0.000 7 3 no 0.007 0 0 1 29 LEU QD 22 no 85.0 100.0 0.428 0.428 0.000 7 6 no 0.000 0 0 1 30 PRO QB 28 no 100.0 100.0 0.002 0.002 0.000 6 4 no 0.000 0 0 1 30 PRO QD 1 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.001 0 0 1 30 PRO QG 35 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 32 PHE QB 2 no 100.0 100.0 0.666 0.666 0.000 18 3 no 0.014 0 0 1 34 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 ASN QB 20 no 100.0 100.0 0.456 0.456 0.000 7 3 no 0.016 0 0 1 36 ASN QD 14 no 100.0 100.0 0.156 0.156 0.000 9 4 no 0.000 0 0 1 37 CYS QB 29 no 100.0 100.0 0.328 0.328 0.000 5 1 no 0.000 0 0 1 38 GLU QB 17 no 100.0 100.0 0.460 0.460 0.000 8 6 no 0.016 0 0 1 38 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 41 LYS QB 7 no 100.0 100.0 0.395 0.395 0.000 12 2 no 0.004 0 0 1 41 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 stop_ save_
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