NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
473563 | 2juw | 15456 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2juw save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 60 _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 0.001 _Stereo_assign_list.Total_e_high_states 121.089 _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 7 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.007 0 0 1 12 VAL QG 12 no 100.0 100.0 6.787 6.787 0.000 18 2 no 0.014 0 0 1 15 LEU QD 20 no 100.0 100.0 5.543 5.543 0.000 13 0 no 0.012 0 0 1 16 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LEU QD 22 no 95.0 100.0 2.190 2.190 0.000 12 1 no 0.015 0 0 1 21 VAL QG 32 no 100.0 100.0 4.554 4.554 0.000 7 0 no 0.006 0 0 1 22 VAL QG 19 no 100.0 100.0 7.419 7.419 0.000 13 0 no 0.019 0 0 1 23 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0 1 23 LEU QD 14 no 100.0 100.0 0.787 0.787 0.000 16 3 no 0.014 0 0 1 26 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 29 PRO QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 32 LEU QD 6 no 100.0 100.0 4.265 4.265 0.000 23 4 no 0.004 0 0 1 33 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 34 LEU QD 26 no 100.0 100.0 5.053 5.053 0.000 12 5 no 0.015 0 0 1 37 LEU QD 28 no 95.0 100.0 2.395 2.395 0.000 10 3 no 0.016 0 0 1 38 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.010 0 0 1 39 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 VAL QG 2 no 100.0 100.0 9.332 9.332 0.000 28 11 no 0.010 0 0 1 44 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 44 LEU QD 30 no 70.0 100.0 0.317 0.317 0.000 8 1 no 0.014 0 0 1 45 LEU QD 10 no 100.0 100.0 3.663 3.663 0.000 19 6 no 0.010 0 0 1 49 VAL QG 16 no 100.0 100.0 2.015 2.015 0.000 15 4 no 0.003 0 0 1 50 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 54 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 57 VAL QG 24 no 95.0 100.0 2.457 2.457 0.000 12 4 no 0.030 0 0 1 65 LEU QD 4 no 95.0 100.0 2.084 2.084 0.000 24 5 no 0.013 0 0 1 69 VAL QG 8 no 100.0 100.0 2.924 2.924 0.000 19 3 no 0.028 0 0 1 73 LEU QD 52 no 40.0 100.0 0.135 0.135 0.000 2 0 no 0.008 0 0 2 7 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0 2 12 VAL QG 11 no 100.0 100.0 6.899 6.899 0.000 18 2 no 0.015 0 0 2 15 LEU QD 18 no 95.0 100.0 4.505 4.505 0.000 13 0 no 0.019 0 0 2 16 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 20 LEU QD 21 no 95.0 100.0 1.618 1.618 0.000 12 1 no 0.019 0 0 2 21 VAL QG 31 no 100.0 100.0 3.954 3.954 0.000 7 0 no 0.006 0 0 2 22 VAL QG 17 no 100.0 100.0 8.108 8.108 0.000 13 0 no 0.012 0 0 2 23 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 2 23 LEU QD 13 no 100.0 100.0 0.649 0.649 0.000 16 3 no 0.004 0 0 2 26 HIS QB 49 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0 2 29 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 29 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 2 32 LEU QD 5 no 100.0 100.0 4.208 4.208 0.000 23 4 no 0.007 0 0 2 33 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.004 0 0 2 34 LEU QD 25 no 100.0 100.0 5.458 5.458 0.000 12 5 no 0.016 0 0 2 37 LEU QD 27 no 100.0 100.0 2.328 2.328 0.000 10 3 no 0.016 0 0 2 38 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 2 39 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 2 41 VAL QG 1 no 100.0 100.0 8.531 8.531 0.000 28 11 no 0.013 0 0 2 44 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 2 44 LEU QD 29 no 75.0 100.0 0.351 0.351 0.000 8 1 no 0.015 0 0 2 45 LEU QD 9 no 100.0 100.0 2.541 2.541 0.000 19 6 no 0.009 0 0 2 49 VAL QG 15 no 100.0 100.0 2.135 2.135 0.000 15 4 no 0.004 0 0 2 50 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 50 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 2 54 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0 2 57 VAL QG 23 no 90.0 100.0 2.323 2.323 0.000 12 4 no 0.029 0 0 2 65 LEU QD 3 no 85.0 100.0 1.801 1.801 0.000 24 5 no 0.013 0 0 2 69 VAL QG 7 no 100.0 100.0 3.656 3.656 0.000 19 3 no 0.018 0 0 2 73 LEU QD 45 no 35.0 100.0 0.103 0.103 0.000 2 0 no 0.007 0 0 stop_ save_
Contact the webmaster for help, if required. Wednesday, June 5, 2024 6:59:37 AM GMT (wattos1)