NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
640999 | 5zd0 | 27356 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5zd0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 25 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.270 _Stereo_assign_list.Total_e_high_states 17.366 _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 4 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 LYS QB 10 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.099 0 0 1 15 LEU QB 12 no 100.0 100.0 0.705 0.705 0.000 3 1 no 0.026 0 0 1 15 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 VAL QG 1 no 100.0 99.7 9.804 9.835 0.030 15 1 no 0.380 0 0 1 18 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 ASP QB 5 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.117 0 0 1 24 GLU QB 22 no 100.0 0.0 0.000 0.031 0.031 2 0 no 0.239 0 0 1 33 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 GLU QB 3 no 100.0 0.0 0.000 0.041 0.041 8 0 no 0.412 0 0 1 40 GLN QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 PHE QB 11 no 100.0 98.8 1.424 1.440 0.017 3 0 no 0.368 0 0 1 50 LEU QB 2 no 100.0 98.9 1.459 1.475 0.016 10 2 no 0.400 0 0 1 50 LEU QD 4 no 100.0 0.0 0.000 0.019 0.019 8 2 no 0.309 0 0 1 51 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 LEU QB 18 no 100.0 99.9 3.528 3.533 0.005 2 0 no 0.179 0 0 1 56 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 ASP QB 17 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.209 0 0 1 59 TYR QB 6 no 90.0 64.9 0.177 0.272 0.096 5 0 no 0.596 0 4 1 64 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 HIS QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 LEU QD 7 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.229 0 0 1 73 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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