NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
482004 | 1iio | 4996 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iio save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 24 _Stereo_assign_list.Swap_count 6 _Stereo_assign_list.Swap_percentage 25.0 _Stereo_assign_list.Deassign_count 17 _Stereo_assign_list.Deassign_percentage 70.8 _Stereo_assign_list.Model_count 25 _Stereo_assign_list.Total_e_low_states 926.973 _Stereo_assign_list.Total_e_high_states 1024.758 _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 20 LEU QB 3 no 48.0 6.7 1.183 17.763 16.579 13 2 yes 4.273 56 85 1 24 ASP QB 11 no 64.0 0.2 0.035 21.437 21.402 9 3 yes 3.231 57 71 1 25 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 29 SER QB 17 no 100.0 24.9 24.051 96.740 72.689 6 2 yes 6.280 50 50 1 30 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 31 GLU QB 10 no 100.0 99.9 1.681 1.681 0.001 9 2 no 0.090 0 0 1 31 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 32 GLU QB 1 yes 100.0 16.6 24.160 145.942 121.782 16 4 yes 7.567 100 115 1 32 GLU QG 22 yes 100.0 11.8 1.176 9.990 8.814 1 0 yes 3.465 25 25 1 34 MET QB 6 no 100.0 9.2 6.714 72.718 66.004 12 4 yes 8.963 50 75 1 37 LEU QB 9 no 64.0 0.8 0.430 52.920 52.490 9 1 yes 5.430 75 81 1 39 ASN QB 13 yes 100.0 6.5 3.028 46.940 43.911 8 1 yes 4.320 100 101 1 42 ASP QB 20 yes 100.0 18.0 17.420 96.758 79.337 3 2 yes 7.684 50 50 1 47 SER QB 14 no 88.0 0.2 0.036 15.536 15.500 7 1 yes 4.071 25 25 1 55 SER QB 12 no 60.0 7.3 2.900 39.554 36.654 8 1 yes 6.784 50 51 1 56 ASP QB 16 no 100.0 100.0 0.029 0.029 0.000 6 0 no 0.809 0 1 1 64 ASP QB 15 no 44.0 71.6 0.003 0.004 0.001 6 0 no 0.132 0 0 1 65 ASP QB 7 no 40.0 1.0 1.220 119.419 118.200 11 2 yes 7.924 100 100 1 68 PHE QB 5 yes 100.0 5.6 8.118 144.522 136.404 12 1 yes 6.149 200 200 1 70 SER QB 2 no 92.0 4.3 4.326 100.643 96.317 15 2 yes 6.567 135 180 1 72 GLU QB 8 yes 76.0 7.2 0.895 12.378 11.483 10 3 yes 2.761 31 47 1 73 GLU QB 19 no 100.0 0.5 0.134 27.961 27.827 4 0 yes 4.926 75 75 1 73 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 ASP QB 4 no 64.0 13.5 0.246 1.824 1.578 12 1 yes 2.003 18 32 stop_ save_
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