NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
640966 | 5zcz | 27354 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5zcz save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 12 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 8.3 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 8.3 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 2.504 _Stereo_assign_list.Total_e_high_states 5.997 _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 MET QB 12 no 0.0 0.0 0.000 0.015 0.015 2 0 no 0.356 0 0 1 2 LEU QB 7 yes 100.0 82.8 1.958 2.365 0.407 4 0 no 0.877 0 10 1 6 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 LEU QD 3 no 0.0 0.0 0.000 0.162 0.162 6 0 no 0.826 0 4 1 28 VAL QG 1 no 95.0 32.3 0.879 2.726 1.846 13 0 yes 1.525 19 22 1 31 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 35 LEU QB 5 no 100.0 0.0 0.000 0.039 0.039 4 0 no 0.352 0 0 1 35 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 GLY QA 8 no 100.0 95.8 0.656 0.685 0.029 3 0 no 0.629 0 1 1 51 LEU QD 10 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.106 0 0 1 65 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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