NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
550423 | 2lia | 17885 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lia save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 20 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 10.0 _Stereo_assign_list.Deassign_count 20 _Stereo_assign_list.Deassign_percentage 100.0 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 284.553 _Stereo_assign_list.Total_e_high_states 466.854 _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 DG Q2' 18 no 100.0 64.4 4.340 6.739 2.399 7 0 yes 0.872 0 4 1 2 DA Q2' 17 no 100.0 58.5 4.616 7.888 3.272 7 0 yes 1.320 1 4 1 3 DG Q2' 14 no 100.0 29.2 1.407 4.821 3.414 8 0 yes 1.569 1 3 1 4 DA Q2' 20 no 100.0 45.9 2.259 4.919 2.660 6 0 yes 0.988 0 3 1 6 DC Q2' 13 no 100.0 49.8 4.897 9.840 4.942 8 0 yes 1.244 2 5 1 7 DG Q2' 8 no 100.0 29.6 2.411 8.135 5.725 10 0 yes 1.629 1 7 1 8 DC Q2' 4 no 100.0 24.0 3.271 13.604 10.333 11 0 yes 2.414 3 6 1 9 DT Q2' 7 yes 100.0 53.0 29.507 55.629 26.122 10 0 yes 3.141 5 6 1 10 DC Q2' 3 no 100.0 18.8 16.243 86.403 70.160 11 0 yes 5.109 6 9 1 11 DT Q2' 10 no 100.0 63.9 22.697 35.521 12.823 9 0 yes 2.075 4 6 2 1 DG Q2' 16 no 100.0 64.7 4.468 6.908 2.440 7 0 yes 0.908 0 3 2 2 DA Q2' 15 no 100.0 28.5 1.792 6.298 4.506 7 0 yes 1.682 1 4 2 3 DG Q2' 12 no 100.0 35.1 1.870 5.325 3.455 8 0 yes 1.395 1 3 2 4 DA Q2' 19 no 100.0 45.6 2.306 5.056 2.750 6 0 yes 1.052 1 3 2 6 DC Q2' 11 no 100.0 49.1 4.785 9.750 4.965 8 0 yes 1.254 2 5 2 7 DG Q2' 6 no 100.0 26.1 2.109 8.086 5.977 10 0 yes 1.712 1 7 2 8 DC Q2' 2 no 100.0 23.6 3.340 14.151 10.811 11 0 yes 2.445 3 6 2 9 DT Q2' 5 yes 100.0 54.2 31.319 57.771 26.452 10 0 yes 3.219 5 6 2 10 DC Q2' 1 no 100.0 19.2 16.122 84.164 68.042 11 0 yes 4.981 6 9 2 11 DT Q2' 9 no 100.0 62.9 22.542 35.847 13.305 9 0 yes 2.107 4 6 stop_ save_
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