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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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449519 |
2otr ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2otr save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 73 _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 34.525 _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 2 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 5 GLU QB 1 no 100.0 100.0 2.558 2.558 0.000 19 2 no 0.007 0 0 1 5 GLU QG 6 no 100.0 100.0 1.670 1.670 0.000 10 0 no 0.003 0 0 1 10 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0 1 14 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 ILE QG 19 no 100.0 100.0 1.189 1.189 0.000 7 0 no 0.011 0 0 1 17 LEU QB 4 no 100.0 100.0 1.311 1.311 0.000 13 2 no 0.002 0 0 1 17 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 18 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 19 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 ASN QB 16 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0 1 20 ASN QD 69 no 100.0 100.0 1.409 1.409 0.000 2 0 no 0.018 0 0 1 22 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 24 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 31 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 GLY QA 15 no 100.0 100.0 0.910 0.910 0.000 8 0 no 0.000 0 0 1 34 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 39 PRO QG 43 no 100.0 100.0 0.575 0.575 0.000 3 0 no 0.000 0 0 1 40 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0 1 40 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 ASP QB 5 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.005 0 0 1 48 PRO QB 26 no 95.0 100.0 0.381 0.381 0.000 5 0 no 0.007 0 0 1 48 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.010 0 0 1 49 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0 1 50 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0 1 53 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 55 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 PHE QB 12 no 100.0 100.0 3.010 3.010 0.000 9 2 no 0.012 0 0 1 57 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 58 GLU QB 9 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.007 0 0 1 58 GLU QG 14 no 100.0 100.0 1.031 1.031 0.000 8 0 no 0.006 0 0 1 59 CYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 60 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 PRO QB 73 no 100.0 100.0 0.884 0.884 0.000 1 0 no 0.004 0 0 1 63 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 65 LEU QB 11 no 100.0 100.0 1.001 1.001 0.000 9 0 no 0.013 0 0 1 66 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 67 LEU QB 13 no 100.0 100.0 3.647 3.647 0.000 8 0 no 0.016 0 0 1 67 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0 1 68 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 69 TYR QB 10 no 100.0 100.0 2.573 2.573 0.000 9 0 no 0.028 0 0 1 70 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 LYS QG 7 no 100.0 100.0 1.285 1.285 0.000 10 1 no 0.000 0 0 1 75 GLU QG 3 no 100.0 100.0 2.268 2.269 0.000 16 1 no 0.017 0 0 1 76 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.019 0 0 1 80 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 VAL QG 2 no 100.0 100.0 8.821 8.821 0.000 17 0 no 0.036 0 0 1 83 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 83 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0 1 85 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 89 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0 1 90 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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