NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
373735 | 1dxn | 4618 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dxn save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 18 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 11.1 _Stereo_assign_list.Deassign_count 16 _Stereo_assign_list.Deassign_percentage 88.9 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 11.879 _Stereo_assign_list.Total_e_high_states 24.116 _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' 16 no 100.0 58.0 0.637 1.099 0.462 10 0 yes 0.556 0 8 1 2 DG Q2' 10 yes 100.0 37.4 0.565 1.511 0.946 12 0 yes 0.996 0 10 1 3 DC Q2' 9 no 100.0 18.4 0.174 0.945 0.771 12 0 yes 0.812 0 10 1 7 DT Q2' 8 no 100.0 62.3 0.610 0.979 0.369 12 0 yes 0.521 0 9 1 8 DT Q2' 15 no 100.0 76.6 1.203 1.571 0.368 10 0 yes 0.556 0 10 1 9 DT Q2' 14 no 100.0 81.5 1.391 1.707 0.316 10 0 yes 0.524 0 10 1 10 DG Q2' 7 no 100.0 43.1 0.865 2.006 1.141 12 0 yes 0.875 0 19 1 11 DC Q2' 6 no 60.0 19.7 0.328 1.667 1.339 12 0 yes 1.650 6 15 1 12 DG Q2' 18 no 50.0 60.8 0.239 0.394 0.155 8 0 no 0.477 0 0 2 1 DC Q2' 13 no 100.0 56.6 0.607 1.072 0.465 10 0 yes 0.561 0 10 2 2 DG Q2' 5 yes 100.0 36.0 0.559 1.550 0.992 12 0 yes 1.048 1 11 2 3 DC Q2' 4 no 100.0 17.9 0.167 0.938 0.770 12 0 yes 0.808 0 10 2 7 DT Q2' 3 no 100.0 62.9 0.620 0.986 0.365 12 0 yes 0.518 0 7 2 8 DT Q2' 12 no 100.0 76.5 1.208 1.580 0.372 10 0 yes 0.565 0 10 2 9 DT Q2' 11 no 100.0 79.4 1.299 1.636 0.337 10 0 yes 0.537 0 10 2 10 DG Q2' 2 no 100.0 36.3 0.712 1.963 1.251 12 0 yes 0.904 0 20 2 11 DC Q2' 1 no 60.0 25.4 0.453 1.787 1.334 12 0 yes 1.611 6 17 2 12 DG Q2' 17 no 100.0 82.3 0.596 0.725 0.128 8 0 no 0.396 0 0 stop_ save_
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