NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
507692 | 2en3 | 10232 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2en3 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 36 _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 0.002 _Stereo_assign_list.Total_e_high_states 134.846 _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 11 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.067 0 0 1 11 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0 1 12 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0 1 12 PRO QD 11 no 100.0 100.0 1.370 1.370 0.001 17 2 no 0.067 0 0 1 12 PRO QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 PHE QB 12 no 100.0 100.0 1.501 1.501 0.000 17 9 no 0.006 0 0 1 14 GLN QB 19 no 100.0 100.0 1.638 1.639 0.000 11 5 no 0.021 0 0 1 14 GLN QE 20 no 100.0 100.0 0.915 0.915 0.000 11 9 no 0.011 0 0 1 14 GLN QG 4 no 100.0 100.0 6.179 6.179 0.000 21 10 no 0.012 0 0 1 15 CYS QB 2 no 100.0 100.0 4.880 4.880 0.000 32 14 no 0.022 0 0 1 17 GLU QG 9 no 100.0 100.0 5.898 5.898 0.000 19 7 no 0.013 0 0 1 18 CYS QB 18 no 100.0 100.0 2.179 2.179 0.000 12 2 no 0.000 0 0 1 19 GLY QA 7 no 100.0 100.0 3.197 3.197 0.000 20 12 no 0.022 0 0 1 20 MET QB 5 no 100.0 100.0 2.659 2.659 0.000 20 5 no 0.024 0 0 1 20 MET QG 16 no 100.0 100.0 0.813 0.814 0.000 13 0 no 0.016 0 0 1 21 ASN QB 15 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.023 0 0 1 21 ASN QD 22 no 100.0 100.0 0.261 0.261 0.000 9 0 no 0.004 0 0 1 22 PHE QB 10 no 100.0 100.0 4.215 4.215 0.000 19 9 no 0.011 0 0 1 23 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 LEU QB 6 no 100.0 100.0 0.813 0.813 0.000 20 11 no 0.003 0 0 1 28 LEU QD 1 no 100.0 100.0 48.018 48.018 0.000 45 17 no 0.005 0 0 1 29 PHE QB 17 no 100.0 100.0 3.433 3.433 0.000 13 2 no 0.002 0 0 1 30 LYS QG 27 no 100.0 100.0 1.336 1.336 0.000 8 0 no 0.001 0 0 1 31 HIS QB 8 no 100.0 100.0 3.111 3.111 0.000 19 2 no 0.006 0 0 1 32 LEU QB 14 no 100.0 100.0 1.662 1.662 0.000 14 7 no 0.000 0 0 1 32 LEU QD 3 no 100.0 100.0 36.620 36.620 0.000 30 11 no 0.007 0 0 1 33 ARG QB 24 no 100.0 100.0 1.321 1.321 0.000 9 1 no 0.015 0 0 1 33 ARG QG 23 no 100.0 100.0 0.886 0.886 0.000 9 1 no 0.000 0 0 1 34 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 1 35 HIS QB 13 no 100.0 100.0 1.938 1.938 0.000 14 6 no 0.042 0 0 1 36 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 37 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0 1 39 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0 1 40 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 42 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0 stop_ save_
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