NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
408497 | 1yyb | 6556 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yyb save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 23 _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 0.017 _Stereo_assign_list.Total_e_high_states 13.306 _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 2 SER QB 8 no 65.0 100.0 0.433 0.433 0.000 5 0 no 0.000 0 0 1 4 ASP QB 6 no 100.0 100.0 1.109 1.109 0.000 6 0 no 0.000 0 0 1 5 GLU QB 23 no 100.0 100.0 0.679 0.679 0.000 1 0 no 0.000 0 0 1 5 GLU QG 22 no 15.0 100.0 0.085 0.085 0.000 1 0 no 0.000 0 0 1 6 GLU QB 18 no 100.0 100.0 1.626 1.626 0.000 2 1 no 0.000 0 0 1 6 GLU QG 12 no 100.0 100.0 0.041 0.041 0.000 5 1 no 0.000 0 0 1 7 LEU QB 3 no 100.0 100.0 1.823 1.823 0.000 9 0 no 0.000 0 0 1 7 LEU QD 17 no 20.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0 1 10 LEU QB 2 no 100.0 99.6 2.406 2.415 0.009 10 1 no 0.122 0 0 1 10 LEU QD 7 no 100.0 100.0 1.064 1.064 0.000 6 1 no 0.001 0 0 1 11 ARG QG 5 no 95.0 100.0 0.265 0.265 0.000 6 0 no 0.000 0 0 1 15 LEU QB 1 no 100.0 99.5 1.365 1.373 0.007 10 1 no 0.095 0 0 1 15 LEU QD 11 no 100.0 100.0 0.048 0.048 0.000 5 1 no 0.000 0 0 1 17 GLU QG 14 no 95.0 100.0 0.228 0.228 0.000 3 0 no 0.000 0 0 1 18 LEU QB 4 no 25.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 18 LEU QD 16 no 75.0 100.0 0.114 0.114 0.000 2 0 no 0.000 0 0 1 19 GLN QG 21 no 95.0 100.0 1.416 1.416 0.000 1 0 no 0.000 0 0 1 21 LYS QG 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 24 ASP QB 10 no 25.0 100.0 0.176 0.176 0.000 5 1 no 0.000 0 0 1 25 PRO QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 PRO QD 9 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 27 ASP QB 19 no 70.0 100.0 0.408 0.408 0.000 1 0 no 0.000 0 0 stop_ save_
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