NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
433290 | 2ju4 | 15430 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ju4 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 99 _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 100 _Stereo_assign_list.Total_e_low_states 0.013 _Stereo_assign_list.Total_e_high_states 1.945 _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 3 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 3 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 6 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 7 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 7 LYS QE 93 no 48.0 100.0 0.292 0.292 0.000 1 0 no 0.038 0 0 1 7 LYS QG 58 no 2.0 76.7 0.000 0.001 0.000 2 0 no 0.109 0 0 1 9 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 9 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 11 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 11 ARG QG 35 no 5.0 65.4 0.000 0.001 0.000 3 0 no 0.155 0 0 1 12 SER QB 34 no 38.0 99.8 0.066 0.066 0.000 3 0 no 0.082 0 0 1 15 ARG QB 57 no 24.0 99.6 0.030 0.030 0.000 2 0 no 0.069 0 0 1 15 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 16 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 17 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 17 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 18 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 20 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 20 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 23 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 24 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 25 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 LYS QD 54 no 60.0 99.5 0.292 0.293 0.001 2 0 no 0.258 0 0 1 25 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 25 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 26 GLY QA 15 no 29.0 89.0 0.030 0.034 0.004 4 2 no 0.209 0 0 1 27 PRO QD 61 no 15.0 90.9 0.037 0.041 0.004 2 2 no 0.209 0 0 1 29 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 31 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 31 LYS QD 81 no 48.0 99.6 0.228 0.229 0.001 1 0 no 0.144 0 0 1 31 LYS QG 53 no 1.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 GLN QG 51 no 2.0 94.0 0.000 0.000 0.000 2 0 no 0.022 0 0 1 33 ARG QB 80 no 11.0 87.6 0.001 0.001 0.000 1 0 no 0.082 0 0 1 33 ARG QG 79 no 30.0 99.4 0.039 0.039 0.000 1 0 no 0.102 0 0 1 34 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 34 GLN QG 77 no 6.0 98.2 0.000 0.001 0.000 1 0 no 0.030 0 0 1 36 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 36 ARG QD 75 no 15.0 99.9 0.033 0.033 0.000 1 0 no 0.061 0 0 1 36 ARG QG 50 no 16.0 96.9 0.004 0.004 0.000 2 0 no 0.099 0 0 1 37 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 39 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 39 LYS QD 72 no 23.0 99.9 0.091 0.091 0.000 1 0 no 0.058 0 0 1 39 LYS QE 71 no 38.0 100.0 0.226 0.226 0.000 1 0 no 0.036 0 0 1 39 LYS QG 32 no 7.0 92.6 0.001 0.001 0.000 3 0 no 0.077 0 0 1 40 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 41 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 41 LYS QD 69 no 38.0 99.8 0.146 0.146 0.000 1 0 no 0.112 0 0 1 41 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 43 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 44 LYS QB 30 no 21.0 98.5 0.020 0.021 0.000 3 0 no 0.097 0 0 1 45 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 45 LYS QG 49 no 6.0 98.4 0.002 0.002 0.000 2 0 no 0.047 0 0 1 46 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 48 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 48 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 49 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 51 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 ASP QB 7 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 53 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 ILE QG 28 no 1.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 55 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 56 GLY QA 26 no 6.0 99.4 0.004 0.004 0.000 3 0 no 0.038 0 0 1 57 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 GLU QB 6 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 58 GLU QG 42 no 2.0 99.4 0.000 0.000 0.000 2 0 no 0.011 0 0 1 59 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 61 GLY QA 41 no 11.0 98.2 0.035 0.036 0.001 2 0 no 0.140 0 0 1 63 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 ILE QG 25 no 14.0 99.4 0.005 0.005 0.000 3 0 no 0.041 0 0 1 66 VAL QG 5 no 65.0 100.0 0.157 0.157 0.000 5 0 no 0.000 0 0 1 67 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 69 PRO QB 3 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 69 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 69 PRO QG 13 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 70 TRP QB 4 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 71 GLU QB 2 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 71 GLU QG 23 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.081 0 0 1 74 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 1 74 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 75 HIS QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 77 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 GLU QG 39 no 2.0 99.5 0.000 0.000 0.000 2 0 no 0.014 0 0 1 78 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 78 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 HIS QB 21 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 80 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 80 GLU QG 19 no 3.0 73.7 0.000 0.000 0.000 3 0 no 0.065 0 0 1 81 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 81 LEU QD 9 no 34.0 100.0 0.088 0.088 0.000 4 0 no 0.000 0 0 1 83 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 83 GLN QG 16 no 1.0 35.9 0.000 0.000 0.000 3 0 no 0.055 0 0 1 84 TYR QB 1 no 30.0 99.5 0.104 0.104 0.000 7 0 no 0.108 0 0 1 85 GLY QA 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 8:43:40 AM GMT (wattos1)