NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
506588 | 2cot | 11205 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cot save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 61 _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 0.005 _Stereo_assign_list.Total_e_high_states 68.696 _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 10 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 12 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0 1 16 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0 1 17 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 TYR QB 10 no 100.0 100.0 0.935 0.935 0.000 15 10 no 0.010 0 0 1 20 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0 1 20 LYS QG 9 no 100.0 100.0 0.498 0.498 0.000 15 3 no 0.006 0 0 1 21 CYS QB 5 no 100.0 100.0 1.916 1.916 0.000 20 2 no 0.004 0 0 1 22 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0 1 23 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0 1 24 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 25 GLY QA 23 no 100.0 100.0 1.277 1.277 0.000 8 3 no 0.021 0 0 1 26 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0 1 26 LYS QD 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0 1 26 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 28 PHE QB 7 no 100.0 100.0 3.899 3.899 0.000 17 11 no 0.012 0 0 1 29 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0 1 30 HIS QB 25 no 100.0 100.0 2.195 2.195 0.000 7 0 no 0.017 0 0 1 31 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0 1 33 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 34 LEU QB 4 no 100.0 100.0 2.086 2.086 0.000 21 11 no 0.013 0 0 1 34 LEU QD 1 no 100.0 100.0 34.865 34.866 0.001 46 20 no 0.111 0 0 1 36 LYS QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 36 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 37 HIS QB 8 no 100.0 100.0 0.576 0.576 0.000 15 2 no 0.000 0 0 1 38 ARG QB 12 no 100.0 100.0 2.010 2.010 0.000 13 4 no 0.023 0 0 1 38 ARG QD 14 no 0.0 0.0 0.000 0.002 0.002 12 4 no 0.111 0 0 1 39 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0 1 39 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 46 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.079 0 0 1 46 PRO QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 47 TYR QB 13 no 100.0 100.0 0.445 0.445 0.000 13 9 no 0.000 0 0 1 48 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0 1 49 CYS QB 3 no 100.0 100.0 2.445 2.445 0.000 21 4 no 0.034 0 0 1 51 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 54 LYS QD 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0 1 54 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 56 PHE QB 11 no 100.0 100.0 1.989 1.989 0.000 14 6 no 0.011 0 0 1 57 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 58 GLN QB 24 no 100.0 100.0 1.255 1.256 0.000 7 0 no 0.060 0 0 1 59 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 62 LEU QB 6 no 100.0 100.0 0.789 0.789 0.000 17 9 no 0.000 0 0 1 62 LEU QD 2 no 100.0 100.0 10.190 10.190 0.000 24 8 no 0.002 0 0 1 63 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 65 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 HIS QB 26 no 100.0 100.0 1.320 1.320 0.000 6 0 no 0.000 0 0 1 68 VAL QG 15 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.060 0 0 1 73 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 stop_ save_
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