NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
372178 | 1d6d | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d6d save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 13 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 23.1 _Stereo_assign_list.Deassign_count 5 _Stereo_assign_list.Deassign_percentage 38.5 _Stereo_assign_list.Model_count 8 _Stereo_assign_list.Total_e_low_states 1964.906 _Stereo_assign_list.Total_e_high_states 1976.297 _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 2 1 DA Q2' 12 no 100.0 99.8 0.001 0.001 0.000 3 0 no 0.084 0 0 2 2 DA Q2' 8 yes 100.0 0.6 0.975 162.190 161.215 7 0 yes 10.503 16 16 2 2 DA Q6 13 yes 100.0 0.5 1.471 292.895 291.424 2 0 yes 13.358 16 16 2 3 DG Q2' 6 no 100.0 100.0 1.130 1.130 0.000 10 0 no 0.020 0 0 2 4 DG Q2' 5 no 100.0 100.0 1.330 1.330 0.000 10 0 no 0.000 0 0 2 5 DT Q2' 4 no 100.0 99.4 1.684 1.694 0.011 10 0 no 0.194 0 0 2 6 DT Q2' 3 no 75.0 96.1 0.415 0.432 0.017 10 0 no 0.270 0 0 2 7 DT Q2' 7 yes 100.0 0.1 0.465 848.808 848.343 8 0 yes 21.494 18 24 2 8 DT Q2' 11 no 100.0 100.0 0.780 0.780 0.000 5 0 no 0.000 0 0 2 9 DA Q2' 1 no 100.0 100.0 2.945 2.946 0.001 11 0 no 0.076 0 0 2 10 DA Q2' 2 no 62.5 0.0 0.006 401.751 401.745 10 0 yes 14.834 16 16 2 11 DG Q2' 10 no 87.5 63.1 0.037 0.058 0.022 5 0 no 0.277 0 0 2 12 DG Q2' 9 no 87.5 0.1 0.150 262.280 262.130 5 0 yes 12.507 16 16 stop_ save_
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