NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
634515 | 6gvu | 34291 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gvu save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 85 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 1.2 _Stereo_assign_list.Deassign_count 3 _Stereo_assign_list.Deassign_percentage 3.5 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 139.338 _Stereo_assign_list.Total_e_high_states 634.983 _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 5 DG Q2 85 yes 100.0 26.9 1.668 6.200 4.532 2 0 yes 2.289 20 20 2 5 PHE QD 80 no 100.0 100.0 1.705 1.705 0.000 4 0 no 0.000 0 0 2 5 PHE QE 79 no 100.0 100.0 18.156 18.161 0.004 4 0 no 0.095 0 0 2 6 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 8 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0 2 11 GLU QB 12 no 100.0 99.5 4.763 4.786 0.023 18 0 no 0.144 0 0 2 11 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 12 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 2 13 VAL QG 24 no 100.0 100.0 4.704 4.705 0.001 14 2 no 0.045 0 0 2 15 ARG QB 8 no 80.0 91.1 0.021 0.023 0.002 20 0 no 0.076 0 0 2 15 ARG QD 7 no 65.0 85.3 0.227 0.267 0.039 20 0 no 0.160 0 0 2 16 ASP QB 10 no 100.0 99.9 7.797 7.806 0.009 20 2 no 0.111 0 0 2 17 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0 2 21 VAL QG 15 no 45.0 2.1 0.000 0.004 0.004 16 0 no 0.139 0 0 2 23 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 23 LYS QD 74 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.159 0 0 2 23 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 2 24 ILE QG 49 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.182 0 0 2 25 LYS QB 48 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.074 0 0 2 25 LYS QG 47 no 70.0 88.4 0.023 0.026 0.003 8 0 no 0.056 0 0 2 26 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 2 27 GLU QB 45 no 95.0 100.0 0.021 0.021 0.000 8 0 no 0.000 0 0 2 27 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 2 28 ILE QG 9 no 100.0 99.9 1.968 1.971 0.002 20 2 no 0.127 0 0 2 31 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 2 31 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0 2 37 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 39 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 40 ILE QG 28 no 0.0 0.0 0.000 0.009 0.009 12 4 no 0.143 0 0 2 41 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.053 0 0 2 42 CYS QB 42 no 100.0 0.0 0.000 0.025 0.025 8 0 no 0.232 0 0 2 43 GLU QB 11 no 100.0 99.2 0.917 0.924 0.007 18 0 no 0.091 0 0 2 43 GLU QG 26 no 0.0 0.0 0.000 0.017 0.017 12 0 no 0.148 0 0 2 44 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 2 45 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 47 TYR QB 17 no 100.0 99.6 1.340 1.346 0.006 16 4 no 0.111 0 0 2 47 TYR QD 2 no 100.0 100.0 58.280 58.287 0.008 28 6 no 0.143 0 0 2 47 TYR QE 31 no 100.0 99.8 15.605 15.629 0.024 10 2 no 0.215 0 0 2 49 ASP QB 25 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.104 0 0 2 50 VAL QG 22 no 100.0 99.3 1.911 1.924 0.013 14 0 no 0.098 0 0 2 51 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 52 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 53 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 2 54 ARG QD 67 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.173 0 0 2 55 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 2 58 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 59 TRP QB 38 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.077 0 0 2 61 VAL QG 5 no 100.0 99.9 1.809 1.811 0.002 22 0 no 0.058 0 0 2 63 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 2 63 LEU QD 21 no 100.0 33.6 56.685 168.766 112.080 14 0 yes 6.695 60 60 2 65 LEU QB 30 no 100.0 100.0 2.204 2.204 0.000 10 2 no 0.000 0 0 2 65 LEU QD 16 no 100.0 99.9 30.102 30.121 0.019 16 2 no 0.145 0 0 2 68 HIS QB 23 no 100.0 99.6 2.862 2.873 0.011 14 2 no 0.227 0 0 2 75 LYS QB 65 no 90.0 0.0 0.000 0.011 0.011 4 0 no 0.218 0 0 2 75 LYS QE 84 no 30.0 93.4 0.105 0.113 0.007 2 0 no 0.273 0 0 2 75 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0 2 76 ILE QG 64 no 95.0 98.3 0.484 0.493 0.008 4 0 no 0.167 0 0 2 77 LEU QB 3 no 100.0 99.9 4.314 4.318 0.005 26 4 no 0.080 0 0 2 77 LEU QD 1 no 100.0 100.0 29.796 29.808 0.012 28 6 no 0.165 0 0 2 78 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 79 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 2 79 LEU QD 13 no 80.0 100.0 2.975 2.976 0.001 18 4 no 0.067 0 0 2 82 ARG QB 35 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.100 0 0 2 87 LYS QB 62 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.140 0 0 2 88 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 97 TYR QB 6 no 100.0 99.9 12.884 12.893 0.009 20 0 no 0.110 0 0 2 97 TYR QD 83 no 100.0 100.0 24.848 24.858 0.010 2 0 no 0.197 0 0 2 97 TYR QE 34 no 100.0 83.5 112.792 135.076 22.284 8 0 yes 4.346 40 40 2 98 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 98 PHE QD 18 no 100.0 100.0 37.435 37.453 0.018 16 6 no 0.163 0 0 2 98 PHE QE 59 no 100.0 100.0 19.866 19.870 0.004 4 0 no 0.101 0 0 2 102 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 102 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.064 0 0 2 104 LYS QB 4 no 100.0 99.5 2.226 2.238 0.011 22 0 no 0.112 0 0 2 107 SER QB 33 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.079 0 0 2 108 VAL QG 54 no 55.0 100.0 0.037 0.037 0.000 6 0 no 0.000 0 0 2 109 VAL QG 29 no 100.0 100.0 8.705 8.705 0.000 10 0 no 0.015 0 0 2 110 LYS QB 32 no 100.0 90.5 0.133 0.147 0.014 8 0 no 0.126 0 0 2 110 LYS QG 20 no 100.0 99.5 4.878 4.902 0.025 14 0 no 0.149 0 0 2 111 LYS QB 53 no 80.0 98.6 0.126 0.128 0.002 6 0 no 0.092 0 0 2 112 TYR QB 19 no 100.0 99.7 6.290 6.311 0.021 14 0 no 0.118 0 0 2 112 TYR QD 57 no 100.0 100.0 10.054 10.054 0.000 4 0 no 0.016 0 0 2 112 TYR QE 56 no 100.0 100.0 4.925 4.926 0.002 4 0 no 0.064 0 0 2 113 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 114 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Saturday, June 8, 2024 6:13:01 AM GMT (wattos1)