NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
451739 | 2rpj | 11346 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rpj save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 43 _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 0.004 _Stereo_assign_list.Total_e_high_states 118.095 _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 8 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 PRO QG 29 no 100.0 100.0 2.250 2.250 0.000 5 2 no 0.002 0 0 1 16 CYS QB 11 no 100.0 100.0 4.381 4.381 0.000 16 6 no 0.007 0 0 1 18 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 20 SER QB 8 no 100.0 100.0 4.690 4.690 0.000 17 8 no 0.006 0 0 1 21 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0 1 22 TRP QB 19 no 100.0 100.0 1.024 1.025 0.000 10 2 no 0.025 0 0 1 23 SER QB 1 no 100.0 100.0 7.382 7.382 0.000 28 14 no 0.016 0 0 1 25 ASP QB 7 no 100.0 100.0 2.237 2.238 0.001 17 6 no 0.021 0 0 1 26 LEU QB 4 no 100.0 100.0 6.957 6.958 0.000 20 10 no 0.014 0 0 1 26 LEU QD 3 no 100.0 100.0 33.276 33.277 0.001 23 12 no 0.021 0 0 1 27 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 LYS QB 23 no 100.0 100.0 2.362 2.363 0.000 9 4 no 0.014 0 0 1 28 LYS QE 10 no 100.0 100.0 3.495 3.495 0.000 17 16 no 0.013 0 0 1 28 LYS QG 14 no 100.0 100.0 1.200 1.200 0.000 12 7 no 0.000 0 0 1 29 CYS QB 12 no 100.0 100.0 10.622 10.622 0.000 14 6 no 0.006 0 0 1 30 MET QB 5 no 100.0 100.0 3.641 3.641 0.000 18 4 no 0.006 0 0 1 30 MET QG 9 no 100.0 100.0 3.612 3.612 0.000 17 9 no 0.002 0 0 1 31 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 32 CYS QB 6 no 100.0 100.0 2.653 2.653 0.000 17 4 no 0.003 0 0 1 34 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 35 CYS QB 22 no 100.0 100.0 5.186 5.186 0.000 9 2 no 0.001 0 0 1 36 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 ARG QB 13 no 100.0 100.0 3.979 3.979 0.000 13 3 no 0.001 0 0 1 38 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 38 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 PRO QB 28 no 100.0 100.0 3.876 3.876 0.000 5 2 no 0.001 0 0 1 39 PRO QD 15 no 100.0 100.0 1.936 1.936 0.000 11 1 no 0.000 0 0 1 40 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 42 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0 1 43 PHE QB 2 no 100.0 100.0 7.862 7.862 0.000 25 10 no 0.004 0 0 1 44 CYS QB 27 no 100.0 100.0 1.123 1.123 0.000 8 1 no 0.000 0 0 1 45 LEU QB 21 no 100.0 100.0 1.845 1.845 0.000 10 4 no 0.000 0 0 1 45 LEU QD 24 no 100.0 100.0 2.243 2.243 0.000 9 5 no 0.000 0 0 1 47 CYS QB 18 no 100.0 99.4 0.258 0.259 0.002 10 2 no 0.041 0 0 stop_ save_
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