NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
468110 | 170d | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_170d save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 26 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 3.8 _Stereo_assign_list.Deassign_count 7 _Stereo_assign_list.Deassign_percentage 26.9 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 4.768 _Stereo_assign_list.Total_e_high_states 43.892 _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 DC Q2' 10 no 100.0 99.7 2.163 2.170 0.007 5 0 no 0.061 0 0 1 2 DG Q2' 24 no 100.0 72.0 0.639 0.887 0.248 2 0 no 0.498 0 0 1 3 DC Q2' 6 no 100.0 87.8 5.613 6.389 0.776 6 0 yes 0.867 0 1 1 4 DG Q2' 12 no 100.0 100.0 0.255 0.255 0.000 4 1 no 0.000 0 0 1 5 DA Q2' 16 no 100.0 100.0 0.459 0.459 0.000 4 3 no 0.000 0 0 1 5 DA Q6 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 6 DA Q2' 14 no 100.0 93.2 0.407 0.436 0.030 4 2 no 0.172 0 0 1 6 DA Q6 18 no 100.0 4.7 0.003 0.061 0.058 4 4 no 0.192 0 0 1 7 DT Q2' 5 no 100.0 92.0 0.757 0.823 0.066 6 0 no 0.251 0 0 1 8 DT Q2' 4 no 100.0 74.5 0.829 1.113 0.284 6 0 yes 0.533 0 1 1 10 DG Q2' 22 no 100.0 99.1 0.367 0.370 0.003 3 0 no 0.057 0 0 1 11 DC Q2' 9 no 100.0 87.4 6.400 7.325 0.925 5 0 yes 0.722 0 2 1 12 DG Q2' 21 no 100.0 100.0 1.594 1.594 0.000 3 0 no 0.000 0 0 2 1 DC Q2' 8 no 100.0 99.7 2.183 2.189 0.007 5 0 no 0.061 0 0 2 2 DG Q2' 23 no 100.0 71.9 0.639 0.890 0.250 2 0 yes 0.500 0 1 2 3 DC Q2' 3 no 100.0 87.9 5.615 6.388 0.773 6 0 yes 0.864 0 1 2 4 DG Q2' 11 no 100.0 100.0 0.256 0.256 0.000 4 1 no 0.000 0 0 2 5 DA Q2' 15 no 100.0 100.0 0.458 0.458 0.000 4 3 no 0.000 0 0 2 5 DA Q6 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 6 DA Q2' 13 no 100.0 93.5 0.409 0.438 0.028 4 2 no 0.169 0 0 2 6 DA Q6 17 yes 100.0 75.3 0.185 0.245 0.061 4 4 no 0.192 0 0 2 7 DT Q2' 2 no 100.0 92.0 0.755 0.820 0.065 6 0 no 0.249 0 0 2 8 DT Q2' 1 no 100.0 75.3 0.818 1.087 0.269 6 0 yes 0.518 0 1 2 10 DG Q2' 20 no 100.0 99.4 0.376 0.378 0.002 3 0 no 0.046 0 0 2 11 DC Q2' 7 no 100.0 87.5 6.394 7.310 0.916 5 0 yes 0.713 0 2 2 12 DG Q2' 19 no 100.0 100.0 1.552 1.552 0.000 3 0 no 0.000 0 0 stop_ save_
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