NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
508346 | 2eou | 10158 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eou save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 33 _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 0.000 _Stereo_assign_list.Total_e_high_states 142.692 _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 13 SER QB 5 no 100.0 100.0 4.185 4.185 0.000 26 10 no 0.023 0 0 1 14 GLU QB 13 no 100.0 100.0 4.871 4.871 0.000 18 5 no 0.003 0 0 1 14 GLU QG 10 no 100.0 100.0 5.678 5.678 0.000 21 7 no 0.002 0 0 1 15 CYS QB 2 no 100.0 100.0 7.166 7.166 0.000 35 10 no 0.014 0 0 1 16 GLN QB 23 no 100.0 100.0 0.536 0.536 0.000 9 2 no 0.000 0 0 1 16 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 17 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 18 CYS QB 20 no 100.0 100.0 3.101 3.101 0.000 11 1 no 0.001 0 0 1 19 GLY QA 14 no 100.0 100.0 5.648 5.648 0.000 18 10 no 0.004 0 0 1 20 LYS QB 4 no 100.0 100.0 2.625 2.625 0.000 26 10 no 0.000 0 0 1 20 LYS QD 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0 1 20 LYS QE 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0 1 20 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 21 ILE QG 11 no 100.0 100.0 3.194 3.194 0.000 20 6 no 0.002 0 0 1 22 PHE QB 3 no 100.0 100.0 6.605 6.605 0.000 30 15 no 0.020 0 0 1 24 HIS QB 28 no 100.0 100.0 1.906 1.906 0.000 6 1 no 0.008 0 0 1 25 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LEU QB 12 no 100.0 100.0 3.725 3.725 0.000 19 9 no 0.000 0 0 1 27 LEU QD 7 no 100.0 100.0 28.742 28.742 0.000 24 9 no 0.014 0 0 1 28 LEU QB 6 no 100.0 100.0 6.765 6.765 0.000 25 12 no 0.001 0 0 1 28 LEU QD 1 no 100.0 100.0 35.699 35.699 0.000 49 21 no 0.005 0 0 1 29 ILE QG 18 no 100.0 100.0 1.863 1.863 0.000 14 1 no 0.003 0 0 1 30 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0 1 31 HIS QB 9 no 100.0 100.0 3.952 3.952 0.000 22 5 no 0.000 0 0 1 32 GLN QB 8 no 100.0 100.0 2.887 2.887 0.000 22 5 no 0.005 0 0 1 32 GLN QE 17 no 100.0 100.0 1.454 1.454 0.000 16 8 no 0.002 0 0 1 32 GLN QG 15 no 100.0 100.0 1.730 1.730 0.000 17 5 no 0.000 0 0 1 34 LEU QB 22 no 100.0 100.0 2.391 2.391 0.000 10 4 no 0.001 0 0 1 34 LEU QD 19 no 100.0 100.0 5.189 5.189 0.000 13 5 no 0.002 0 0 1 35 HIS QB 16 no 100.0 100.0 2.779 2.779 0.000 16 1 no 0.000 0 0 1 37 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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