NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
525938 | 2l45 | 17229 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l45 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 23 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 5 _Stereo_assign_list.Deassign_percentage 21.7 _Stereo_assign_list.Model_count 19 _Stereo_assign_list.Total_e_low_states 7.835 _Stereo_assign_list.Total_e_high_states 39.245 _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 GLY QA 1 no 100.0 91.4 6.801 7.444 0.643 25 8 yes 1.256 2 18 1 3 CYS QB 4 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.020 0 0 1 4 TRP QB 5 no 100.0 92.5 0.284 0.307 0.023 14 4 no 0.451 0 0 1 6 CYS QB 13 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.210 0 0 1 7 GLY QA 12 no 100.0 97.7 2.191 2.243 0.052 6 0 no 0.410 0 0 1 8 LYS QB 17 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.302 0 0 1 9 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 9 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 12 GLN QB 7 no 68.4 15.8 0.170 1.077 0.906 11 4 yes 1.566 9 19 1 12 GLN QE 15 no 100.0 61.6 1.713 2.779 1.066 5 4 no 0.786 0 4 1 13 MET QB 8 no 100.0 99.9 1.106 1.108 0.002 9 0 no 0.114 0 0 1 13 MET QG 6 no 94.7 92.8 1.875 2.021 0.146 13 4 no 0.979 0 3 1 14 LYS QB 9 no 89.5 46.7 1.653 3.543 1.890 8 0 yes 1.885 13 26 1 15 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 16 CYS QB 2 no 100.0 89.7 3.620 4.035 0.415 16 1 no 0.792 0 13 1 18 GLU QB 10 no 100.0 99.6 3.696 3.709 0.013 7 1 no 0.356 0 0 1 18 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0 2 1 DT Q2' 20 no 100.0 0.0 0.000 0.062 0.062 2 0 no 0.522 0 1 2 2 DA Q2' 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 3 DC Q2' 3 no 100.0 80.7 8.301 10.280 1.979 14 0 yes 1.223 6 46 2 4 DG Q2' 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 5 DC Q2' 16 no 78.9 0.0 0.000 0.611 0.611 4 0 yes 0.846 0 17 stop_ save_
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