NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
491738 | 2jvo | 15485 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jvo save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 87 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 1.1 _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 0.092 _Stereo_assign_list.Total_e_high_states 25.279 _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 29 LEU QB 20 no 100.0 100.0 0.243 0.243 0.000 17 9 no 0.000 0 0 1 29 LEU QD 11 no 100.0 98.7 0.515 0.522 0.007 22 9 no 0.206 0 0 1 30 SER QB 42 no 95.0 100.0 0.140 0.140 0.000 10 3 no 0.000 0 0 1 31 ASN QB 46 no 5.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 31 ASN QD 67 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 33 ARG QB 37 no 95.0 100.0 0.084 0.084 0.000 12 4 no 0.000 0 0 1 34 LEU QB 30 no 100.0 100.0 0.228 0.228 0.000 14 5 no 0.000 0 0 1 34 LEU QD 3 no 100.0 100.0 1.991 1.991 0.000 41 8 no 0.000 0 0 1 35 PHE QB 17 no 90.0 72.2 0.015 0.021 0.006 19 6 no 0.350 0 0 1 36 VAL QG 8 no 70.0 100.0 0.107 0.107 0.000 25 5 no 0.000 0 0 1 37 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0 1 37 ARG QD 57 no 10.0 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 37 ARG QG 45 no 25.0 100.0 0.012 0.012 0.000 9 0 no 0.000 0 0 1 38 PRO QB 49 no 50.0 99.8 0.267 0.267 0.001 9 2 no 0.110 0 0 1 39 PHE QB 41 no 100.0 100.0 1.046 1.046 0.000 11 5 no 0.000 0 0 1 40 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 41 LEU QB 64 no 95.0 100.0 0.603 0.603 0.000 7 4 no 0.000 0 0 1 41 LEU QD 25 no 80.0 99.5 0.516 0.519 0.002 16 9 no 0.108 0 0 1 42 ASP QB 54 no 10.0 100.0 0.000 0.000 0.000 8 1 no 0.000 0 0 1 43 VAL QG 5 no 100.0 100.0 0.924 0.924 0.000 35 14 no 0.000 0 0 1 44 GLN QE 80 no 15.0 100.0 0.026 0.026 0.000 4 1 no 0.000 0 0 1 45 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 47 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 17 6 no 0.000 0 0 1 47 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 48 LEU QB 14 yes 100.0 100.0 0.370 0.370 0.000 21 7 no 0.000 0 0 1 48 LEU QD 4 no 70.0 100.0 0.000 0.000 0.000 36 10 no 0.000 0 0 1 49 ASN QB 33 no 100.0 100.0 0.692 0.692 0.000 13 1 no 0.000 0 0 1 49 ASN QD 23 no 100.0 100.0 0.000 0.000 0.000 16 4 no 0.023 0 0 1 50 GLU QB 48 no 100.0 100.0 1.040 1.040 0.000 9 1 no 0.000 0 0 1 50 GLU QG 74 no 10.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 51 ILE QG 47 no 100.0 100.0 0.565 0.565 0.000 9 1 no 0.000 0 0 1 52 PHE QB 13 no 100.0 100.0 0.969 0.969 0.000 21 6 no 0.000 0 0 1 54 PRO QD 38 no 20.0 100.0 0.005 0.005 0.000 11 0 no 0.000 0 0 1 55 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 57 PRO QD 78 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0 1 57 PRO QG 77 no 30.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 MET QB 55 no 70.0 100.0 0.262 0.262 0.000 8 2 no 0.000 0 0 1 59 LYS QD 60 no 20.0 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0 1 59 LYS QG 34 no 5.0 100.0 0.011 0.011 0.000 13 3 no 0.000 0 0 1 60 GLU QG 73 no 35.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0 1 61 VAL QG 7 no 95.0 100.0 0.100 0.100 0.000 28 7 no 0.000 0 0 1 62 LYS QB 22 no 100.0 100.0 0.494 0.494 0.000 16 4 no 0.000 0 0 1 62 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 62 LYS QE 81 no 75.0 100.0 0.614 0.614 0.000 4 2 no 0.000 0 0 1 62 LYS QG 69 no 100.0 100.0 0.875 0.875 0.000 6 1 no 0.000 0 0 1 64 LEU QB 27 no 60.0 54.3 0.004 0.008 0.003 15 5 no 0.204 0 0 1 64 LEU QD 16 no 45.0 100.0 0.037 0.037 0.000 19 5 no 0.000 0 0 1 65 ASN QB 43 no 100.0 100.0 0.354 0.354 0.000 10 7 no 0.007 0 0 1 65 ASN QD 79 no 55.0 97.9 0.163 0.166 0.003 4 1 no 0.204 0 0 1 66 GLY QA 52 no 25.0 100.0 0.011 0.011 0.000 9 6 no 0.000 0 0 1 67 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 69 PHE QB 36 no 100.0 100.0 0.889 0.889 0.000 12 4 no 0.000 0 0 1 70 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 49 12 no 0.000 0 0 1 71 GLU QB 44 no 75.0 100.0 0.076 0.076 0.000 9 0 no 0.000 0 0 1 72 PHE QB 15 no 100.0 100.0 0.158 0.158 0.000 20 4 no 0.000 0 0 1 73 GLU QB 63 no 100.0 100.0 0.386 0.386 0.000 7 2 no 0.000 0 0 1 73 GLU QG 62 no 25.0 100.0 0.009 0.009 0.000 7 1 no 0.000 0 0 1 74 GLU QG 86 no 5.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0 1 76 GLU QB 61 no 100.0 100.0 0.368 0.368 0.000 7 1 no 0.000 0 0 1 76 GLU QG 66 no 100.0 100.0 1.494 1.494 0.000 6 0 no 0.000 0 0 1 77 SER QB 26 no 60.0 100.0 0.023 0.023 0.000 15 3 no 0.000 0 0 1 82 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0 1 83 GLU QG 59 no 45.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 84 GLU QB 18 no 100.0 100.0 0.581 0.581 0.000 17 3 no 0.000 0 0 1 84 GLU QG 21 no 100.0 100.0 2.104 2.104 0.000 16 4 no 0.000 0 0 1 85 VAL QG 12 no 100.0 100.0 0.230 0.230 0.000 21 4 no 0.000 0 0 1 86 HIS QB 35 no 20.0 100.0 0.001 0.001 0.000 12 1 no 0.000 0 0 1 87 GLY QA 58 no 40.0 100.0 0.001 0.001 0.000 8 6 no 0.000 0 0 1 88 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0 1 88 LYS QG 53 no 100.0 100.0 0.082 0.082 0.000 8 0 no 0.000 0 0 1 89 SER QB 84 no 60.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0 1 90 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 16 5 no 0.000 0 0 1 92 ASN QB 72 no 100.0 100.0 0.041 0.041 0.000 5 0 no 0.000 0 0 1 92 ASN QD 51 no 30.0 71.6 0.027 0.038 0.011 9 5 no 0.448 0 0 1 93 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 93 GLN QE 65 no 5.0 35.3 0.006 0.016 0.010 7 5 no 0.448 0 0 1 93 GLN QG 39 no 95.0 100.0 0.275 0.275 0.000 11 1 no 0.000 0 0 1 94 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 94 PRO QG 85 no 40.0 100.0 0.001 0.001 0.000 3 2 no 0.000 0 0 1 95 LEU QB 31 no 20.0 100.0 0.001 0.001 0.000 14 6 no 0.000 0 0 1 95 LEU QD 2 no 70.0 100.0 0.017 0.017 0.000 46 14 no 0.000 0 0 1 96 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 96 GLU QG 68 no 100.0 100.0 0.366 0.366 0.000 6 1 no 0.000 0 0 1 97 VAL QG 6 no 100.0 100.0 0.833 0.833 0.000 30 6 no 0.000 0 0 1 98 VAL QG 10 no 100.0 98.8 3.299 3.337 0.039 22 5 no 0.261 0 0 1 99 TYR QB 32 no 20.0 100.0 0.009 0.009 0.000 14 8 no 0.000 0 0 1 100 SER QB 9 no 95.0 98.4 0.615 0.625 0.010 25 10 no 0.350 0 0 stop_ save_
Contact the webmaster for help, if required. Saturday, June 8, 2024 5:11:11 AM GMT (wattos1)