NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
561792 | 2m2j | 18917 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m2j save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 61 _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 0.064 _Stereo_assign_list.Total_e_high_states 30.341 _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 26 GLU QB 35 no 75.0 100.0 0.028 0.028 0.000 5 0 no 0.000 0 0 1 26 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 LEU QB 6 no 100.0 100.0 1.078 1.078 0.000 22 9 no 0.040 0 0 1 27 LEU QD 2 no 100.0 100.0 5.904 5.904 0.001 43 19 no 0.076 0 0 1 29 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0 1 29 PRO QD 34 no 45.0 91.1 0.053 0.058 0.005 5 0 no 0.150 0 0 1 29 PRO QG 50 no 10.0 100.0 0.036 0.036 0.000 4 0 no 0.000 0 0 1 30 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 GLN QB 7 no 100.0 100.0 1.362 1.362 0.000 18 7 no 0.028 0 0 1 35 LEU QB 20 no 15.0 83.0 0.002 0.002 0.000 11 5 no 0.078 0 0 1 35 LEU QD 5 no 100.0 100.0 0.924 0.924 0.000 22 7 no 0.032 0 0 1 36 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 36 LYS QG 32 no 0.0 0.0 0.000 0.002 0.002 6 2 no 0.172 0 0 1 37 PRO QB 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 37 PRO QD 13 no 100.0 99.8 0.672 0.674 0.002 14 4 no 0.172 0 0 1 38 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 ASP QB 17 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.073 0 0 1 40 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.034 0 0 1 41 ILE QG 9 no 100.0 100.0 0.415 0.415 0.000 16 5 no 0.000 0 0 1 43 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 GLY QA 19 no 95.0 50.9 0.000 0.001 0.000 11 2 no 0.060 0 0 1 52 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 VAL QG 4 no 100.0 100.0 7.785 7.786 0.000 25 5 no 0.060 0 0 1 55 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 57 VAL QG 3 no 100.0 99.3 0.397 0.400 0.003 31 5 no 0.116 0 0 1 58 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 59 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 60 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0 1 60 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 63 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 63 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 GLU QB 23 no 100.0 100.0 0.023 0.023 0.000 10 2 no 0.000 0 0 1 64 GLU QG 15 no 100.0 100.0 0.134 0.134 0.000 13 1 no 0.016 0 0 1 65 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 SER QB 14 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.064 0 0 1 69 PHE QB 8 no 100.0 100.0 0.639 0.639 0.000 16 2 no 0.000 0 0 1 70 TYR QB 16 no 100.0 100.0 0.334 0.334 0.000 12 3 no 0.000 0 0 1 71 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 73 ASP QB 11 no 100.0 98.3 1.118 1.138 0.020 14 0 no 0.256 0 0 1 75 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 77 PHE QB 33 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.191 0 0 1 82 ASN QB 24 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.191 0 0 1 83 TRP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 84 ARG QG 55 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.149 0 0 1 85 VAL QG 21 no 100.0 0.0 0.000 0.011 0.011 10 0 no 0.246 0 0 1 88 ASP QB 12 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.174 0 0 1 89 VAL QG 1 no 100.0 100.0 9.272 9.273 0.001 53 14 no 0.073 0 0 1 90 TYR QB 10 no 100.0 98.8 0.099 0.100 0.001 16 6 no 0.088 0 0 1 91 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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