NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
620494 | 5t3m | 30160 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5t3m save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 47 _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 0.030 _Stereo_assign_list.Total_e_high_states 198.497 _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 CYS QB 18 no 100.0 100.0 1.649 1.649 0.000 14 2 no 0.005 0 0 1 3 LEU QB 7 no 100.0 100.0 6.457 6.457 0.000 23 13 no 0.006 0 0 1 3 LEU QD 2 no 100.0 100.0 14.924 14.924 0.000 30 19 no 0.008 0 0 1 4 GLY QA 9 no 100.0 100.0 4.597 4.597 0.000 19 7 no 0.012 0 0 1 5 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 6 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 LYS QB 6 no 100.0 100.0 3.904 3.904 0.000 25 15 no 0.000 0 0 1 7 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 LYS QE 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 7 LYS QG 22 no 100.0 100.0 3.421 3.421 0.000 12 5 no 0.008 0 0 1 9 CYS QB 20 no 100.0 100.0 2.669 2.669 0.000 14 6 no 0.000 0 0 1 10 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ASN QD 32 no 100.0 100.0 0.463 0.463 0.000 8 4 no 0.002 0 0 1 11 PRO QB 28 no 100.0 100.0 1.469 1.469 0.000 9 3 no 0.000 0 0 1 11 PRO QD 16 no 100.0 99.8 0.704 0.705 0.001 15 6 no 0.056 0 0 1 11 PRO QG 25 no 100.0 99.7 2.881 2.891 0.010 11 3 no 0.100 0 0 1 12 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 ASN QB 14 no 100.0 100.0 0.528 0.528 0.000 16 4 no 0.009 0 0 1 14 ASP QB 29 no 100.0 100.0 0.416 0.416 0.000 8 1 no 0.000 0 0 1 15 GLN QB 24 no 100.0 100.0 2.799 2.799 0.000 11 3 no 0.000 0 0 1 15 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 16 CYS QB 4 no 100.0 100.0 3.159 3.159 0.000 28 13 no 0.018 0 0 1 17 CYS QB 10 no 100.0 100.0 2.205 2.205 0.000 19 8 no 0.000 0 0 1 18 LYS QG 37 no 100.0 100.0 1.677 1.677 0.000 5 0 no 0.004 0 0 1 20 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 21 LYS QB 17 no 100.0 100.0 3.985 3.985 0.000 14 1 no 0.005 0 0 1 21 LYS QG 36 no 100.0 100.0 0.656 0.656 0.000 5 0 no 0.000 0 0 1 22 LEU QB 3 no 100.0 100.0 10.758 10.760 0.001 29 13 no 0.035 0 0 1 22 LEU QD 1 no 100.0 100.0 56.308 56.311 0.003 60 23 no 0.054 0 0 1 23 VAL QG 12 no 100.0 100.0 18.653 18.653 0.000 18 2 no 0.012 0 0 1 24 CYS QB 13 no 100.0 99.9 14.747 14.757 0.009 18 6 no 0.100 0 0 1 25 SER QB 8 no 100.0 100.0 5.168 5.168 0.000 20 2 no 0.000 0 0 1 26 ARG QB 33 no 100.0 100.0 0.250 0.250 0.000 7 0 no 0.000 0 0 1 26 ARG QG 35 no 100.0 100.0 1.572 1.572 0.000 7 1 no 0.000 0 0 1 27 LYS QB 27 no 100.0 100.0 4.340 4.340 0.000 10 0 no 0.000 0 0 1 27 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 ARG QB 26 no 100.0 100.0 3.370 3.372 0.001 11 4 no 0.056 0 0 1 29 ARG QD 30 no 95.0 0.0 0.000 0.000 0.000 8 2 no 0.019 0 0 1 29 ARG QG 15 no 100.0 100.0 6.927 6.927 0.001 15 6 no 0.037 0 0 1 30 TRP QB 11 no 100.0 100.0 5.229 5.230 0.000 18 0 no 0.023 0 0 1 31 CYS QB 5 no 100.0 100.0 5.327 5.327 0.000 25 11 no 0.022 0 0 1 32 LYS QG 23 no 100.0 100.0 1.116 1.116 0.000 11 3 no 0.031 0 0 1 33 TRP QB 19 no 100.0 100.0 1.968 1.968 0.001 14 3 no 0.029 0 0 1 34 GLN QB 34 no 100.0 100.0 4.174 4.174 0.000 7 1 no 0.012 0 0 1 34 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 stop_ save_
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