NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
557518 | 2lwo | 18640 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwo save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 22 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 6 _Stereo_assign_list.Deassign_percentage 27.3 _Stereo_assign_list.Model_count 7 _Stereo_assign_list.Total_e_low_states 16.635 _Stereo_assign_list.Total_e_high_states 65.825 _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 DC Q2' 11 no 100.0 98.3 2.744 2.790 0.046 9 0 no 0.239 0 0 1 3 DG Q2' 9 no 100.0 99.8 1.814 1.818 0.004 10 0 no 0.077 0 0 1 3 DG Q5' 22 no 100.0 100.0 0.626 0.626 0.000 1 0 no 0.000 0 0 1 4 DT Q2' 20 no 100.0 100.0 0.935 0.935 0.000 4 0 no 0.000 0 0 1 5 DA Q2' 13 no 100.0 94.9 1.210 1.275 0.065 8 0 no 0.281 0 0 1 6 DC Q2' 18 no 100.0 100.0 1.187 1.187 0.000 6 0 no 0.000 0 0 1 8 DC Q2' 17 no 100.0 99.3 2.527 2.546 0.019 6 0 no 0.121 0 0 1 9 DA Q2' 2 no 100.0 20.9 0.947 4.533 3.587 14 0 yes 1.257 14 21 1 10 DT Q2' 4 no 100.0 67.7 10.968 16.197 5.229 12 0 yes 1.683 14 21 1 11 DG Q2' 3 no 100.0 99.9 2.273 2.275 0.002 12 0 no 0.056 0 0 1 12 DC Q2' 15 no 100.0 100.0 2.730 2.731 0.001 7 0 no 0.046 0 0 2 1 DG Q2' 8 no 100.0 100.0 1.724 1.725 0.001 10 0 no 0.057 0 0 2 2 DC Q2' 12 no 100.0 99.4 2.390 2.404 0.013 8 0 no 0.139 0 0 2 3 DA Q2' 1 no 100.0 59.0 2.983 5.054 2.071 16 0 yes 1.052 6 14 2 4 DT Q2' 10 no 100.0 47.7 1.055 2.209 1.154 9 0 yes 0.877 0 14 2 5 DG Q2' 19 no 100.0 100.0 1.121 1.121 0.000 4 0 no 0.016 0 0 2 6 DC Q2' 21 no 100.0 99.6 0.134 0.135 0.001 3 0 no 0.062 0 0 2 7 DG Q2' 7 no 100.0 49.7 4.016 8.076 4.060 11 0 yes 1.345 12 28 2 8 DT Q2' 14 no 100.0 76.6 1.188 1.550 0.363 7 0 yes 0.639 0 7 2 9 DA Q2' 6 no 100.0 99.9 3.499 3.502 0.003 11 0 no 0.060 0 0 2 10 DC Q2' 5 no 100.0 99.2 1.999 2.015 0.016 11 0 no 0.144 0 0 2 11 DG Q2' 16 no 100.0 100.0 1.119 1.119 0.000 6 0 no 0.000 0 0 stop_ save_
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