NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469137 | 1adx | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1adx save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 35 _Stereo_assign_list.Swap_count 4 _Stereo_assign_list.Swap_percentage 11.4 _Stereo_assign_list.Deassign_count 7 _Stereo_assign_list.Deassign_percentage 20.0 _Stereo_assign_list.Model_count 14 _Stereo_assign_list.Total_e_low_states 13.044 _Stereo_assign_list.Total_e_high_states 26.099 _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 1 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 3 PHE QB 13 no 64.3 26.2 0.077 0.295 0.218 9 0 no 0.985 0 5 1 4 CYS QB 25 no 50.0 45.3 0.076 0.168 0.092 5 0 no 0.877 0 1 1 5 ASN QB 14 no 92.9 84.5 0.059 0.070 0.011 9 4 no 0.656 0 2 1 5 ASN QD 29 no 14.3 32.4 0.002 0.005 0.003 4 4 no 0.126 0 0 1 6 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 9 CYS QB 19 no 100.0 0.0 0.000 0.125 0.125 8 4 no 0.798 0 3 1 10 PRO QD 4 no 100.0 0.5 0.001 0.187 0.186 16 8 no 0.798 0 5 1 10 PRO QG 8 no 100.0 41.5 0.448 1.081 0.633 12 4 yes 0.982 0 12 1 12 ASP QB 24 no 71.4 31.3 1.943 6.210 4.268 6 0 yes 3.188 14 14 1 13 CYS QB 30 no 100.0 100.0 0.871 0.871 0.000 3 0 no 0.000 0 0 1 14 ASP QB 10 no 57.1 37.9 0.169 0.446 0.277 11 0 no 0.743 0 5 1 16 ASN QB 18 yes 78.6 70.2 0.262 0.374 0.112 8 4 no 0.774 0 3 1 16 ASN QD 20 no 100.0 0.0 0.000 0.004 0.004 7 4 no 0.126 0 0 1 18 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0 1 18 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.064 0 0 1 22 GLU QG 23 no 50.0 11.6 0.035 0.301 0.266 6 0 no 0.940 0 3 1 23 CYS QB 16 no 100.0 89.9 1.798 2.001 0.203 8 2 no 0.961 0 2 1 24 PRO QB 6 yes 100.0 77.0 1.709 2.219 0.510 15 6 yes 0.772 0 14 1 24 PRO QD 2 yes 92.9 49.4 0.761 1.541 0.780 19 12 yes 1.101 2 14 1 24 PRO QG 9 no 42.9 17.5 0.029 0.164 0.135 12 7 no 0.538 0 2 1 25 GLU QB 22 no 71.4 23.4 0.129 0.551 0.422 6 0 yes 0.831 0 15 1 26 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 TYR QB 5 no 92.9 51.4 2.280 4.432 2.152 15 6 yes 0.663 0 7 1 28 ILE QG 21 yes 100.0 99.9 0.572 0.573 0.000 6 0 no 0.070 0 0 1 29 LEU QB 11 no 100.0 99.8 0.377 0.377 0.001 10 3 no 0.098 0 0 1 29 LEU QD 1 no 78.6 99.3 0.042 0.042 0.000 22 8 no 0.061 0 0 1 33 PHE QB 7 no 71.4 100.0 0.008 0.008 0.000 13 2 no 0.000 0 0 1 34 ILE QG 12 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 35 CYS QB 3 no 85.7 34.8 1.408 4.041 2.634 16 3 yes 1.777 13 27 1 37 ASP QB 26 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0 1 38 ILE QG 15 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.266 0 0 1 39 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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