NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
593732 | 2mt7 | 25151 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mt7 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 0.009 _Stereo_assign_list.Total_e_high_states 266.057 _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 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 CYS QB 14 no 100.0 100.0 3.268 3.269 0.000 16 2 no 0.028 0 0 1 5 LEU QB 10 no 100.0 100.0 7.019 7.019 0.000 21 9 no 0.002 0 0 1 5 LEU QD 3 no 100.0 100.0 28.688 28.688 0.000 30 12 no 0.007 0 0 1 6 GLY QA 18 no 100.0 100.0 4.411 4.411 0.000 14 5 no 0.001 0 0 1 7 PHE QB 16 no 100.0 100.0 4.208 4.208 0.001 16 8 no 0.029 0 0 1 7 PHE QD 35 no 100.0 100.0 16.841 16.841 0.000 6 2 no 0.000 0 0 1 7 PHE QE 25 no 100.0 100.0 27.822 27.822 0.000 10 6 no 0.002 0 0 1 8 TRP QB 34 no 100.0 100.0 0.753 0.753 0.000 6 2 no 0.000 0 0 1 9 SER QB 6 no 100.0 100.0 5.216 5.216 0.000 24 14 no 0.007 0 0 1 11 CYS QB 12 no 100.0 100.0 8.659 8.660 0.001 19 9 no 0.029 0 0 1 12 ASN QB 21 no 100.0 100.0 0.302 0.302 0.000 13 5 no 0.000 0 0 1 12 ASN QD 17 no 100.0 100.0 5.143 5.143 0.000 16 11 no 0.009 0 0 1 13 PRO QB 33 no 100.0 100.0 0.576 0.577 0.000 6 0 no 0.011 0 0 1 13 PRO QG 27 no 100.0 100.0 3.316 3.316 0.000 8 1 no 0.007 0 0 1 14 LYS QB 24 no 100.0 100.0 2.280 2.280 0.000 11 5 no 0.009 0 0 1 14 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.007 0 0 1 16 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 17 LYS QB 20 no 100.0 100.0 3.603 3.603 0.000 13 4 no 0.011 0 0 1 17 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 CYS QB 13 no 100.0 100.0 5.175 5.175 0.000 18 4 no 0.008 0 0 1 21 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 LEU QB 9 no 100.0 100.0 5.330 5.330 0.000 23 11 no 0.013 0 0 1 22 LEU QD 1 no 100.0 100.0 58.809 58.810 0.001 53 23 no 0.025 0 0 1 23 VAL QG 2 no 100.0 100.0 12.795 12.795 0.000 41 13 no 0.000 0 0 1 24 CYS QB 19 no 100.0 100.0 1.876 1.876 0.000 13 4 no 0.022 0 0 1 25 SER QB 4 no 100.0 100.0 5.614 5.614 0.000 30 13 no 0.000 0 0 1 26 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 27 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 28 HIS QB 28 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.050 0 0 1 29 LYS QB 22 no 100.0 100.0 1.433 1.433 0.000 12 4 no 0.009 0 0 1 29 LYS QD 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0 1 29 LYS QG 26 no 100.0 100.0 5.000 5.000 0.000 9 1 no 0.007 0 0 1 30 TRP QB 11 no 100.0 100.0 7.188 7.188 0.000 20 1 no 0.016 0 0 1 31 CYS QB 5 no 100.0 100.0 13.149 13.149 0.001 28 11 no 0.030 0 0 1 32 LYS QB 15 no 100.0 100.0 6.858 6.860 0.003 16 5 no 0.044 0 0 1 32 LYS QD 23 no 100.0 100.0 8.299 8.299 0.000 12 6 no 0.009 0 0 1 32 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 32 LYS QG 8 no 100.0 100.0 3.765 3.765 0.000 23 10 no 0.003 0 0 1 33 GLY QA 7 no 100.0 100.0 8.651 8.652 0.000 23 9 no 0.023 0 0 1 34 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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