NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
416038 | 2dib | 10321 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dib save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 117 _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 0.015 _Stereo_assign_list.Total_e_high_states 289.518 _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 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 1 12 ARG QG 92 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 13 VAL QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 LYS QB 91 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0 1 15 VAL QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 17 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 17 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0 1 19 VAL QG 10 no 100.0 100.0 4.509 4.509 0.000 21 3 no 0.049 0 0 1 20 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0 1 22 SER QB 112 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.171 0 0 1 23 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 23 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.015 0 0 1 25 LYS QB 22 no 100.0 100.0 0.806 0.806 0.000 16 4 no 0.024 0 0 1 25 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 VAL QG 9 no 100.0 100.0 10.861 10.861 0.000 22 4 no 0.011 0 0 1 27 PHE QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 28 GLY QA 43 no 100.0 100.0 0.695 0.695 0.000 11 4 no 0.009 0 0 1 29 PRO QB 15 no 100.0 100.0 1.362 1.362 0.000 19 8 no 0.022 0 0 1 29 PRO QD 51 no 100.0 100.0 0.919 0.919 0.000 10 4 no 0.005 0 0 1 29 PRO QG 75 no 100.0 100.0 1.403 1.403 0.000 6 0 no 0.018 0 0 1 30 GLY QA 21 no 100.0 100.0 1.058 1.058 0.000 16 4 no 0.015 0 0 1 31 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 32 GLU QB 13 no 100.0 100.0 2.079 2.079 0.000 19 4 no 0.006 0 0 1 32 GLU QG 30 no 100.0 100.0 0.559 0.559 0.000 13 0 no 0.019 0 0 1 33 GLY QA 32 no 100.0 100.0 0.541 0.541 0.000 13 4 no 0.026 0 0 1 34 LYS QB 42 no 100.0 100.0 0.884 0.884 0.000 11 4 no 0.004 0 0 1 34 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.042 0 0 1 36 VAL QG 1 no 100.0 100.0 32.209 32.210 0.000 43 14 no 0.044 0 0 1 37 PHE QB 53 no 100.0 100.0 1.113 1.113 0.000 9 0 no 0.000 0 0 1 38 ARG QB 50 no 100.0 100.0 1.359 1.359 0.000 10 2 no 0.008 0 0 1 38 ARG QD 74 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.118 0 0 1 38 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 43 ASP QB 11 no 100.0 100.0 2.125 2.125 0.000 20 4 no 0.000 0 0 1 44 PHE QB 29 no 100.0 100.0 2.176 2.176 0.000 13 0 no 0.008 0 0 1 46 VAL QG 25 no 100.0 100.0 15.133 15.133 0.000 14 1 no 0.004 0 0 1 47 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.034 0 0 1 48 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 49 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 ARG QD 107 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.191 0 0 1 50 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0 1 50 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 PRO QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 LEU QD 3 no 100.0 100.0 3.756 3.756 0.000 35 9 no 0.033 0 0 1 53 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 53 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0 1 54 VAL QG 49 no 100.0 100.0 1.511 1.511 0.000 10 2 no 0.017 0 0 1 55 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0 1 57 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 59 ILE QG 67 no 100.0 100.0 0.414 0.414 0.000 7 0 no 0.016 0 0 1 60 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0 1 60 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0 1 62 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0 1 63 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0 1 65 ASN QB 33 no 100.0 100.0 0.677 0.677 0.000 13 5 no 0.000 0 0 1 65 ASN QD 19 no 100.0 100.0 3.269 3.269 0.000 16 1 no 0.006 0 0 1 66 PRO QD 31 no 100.0 100.0 1.029 1.029 0.000 13 4 no 0.039 0 0 1 66 PRO QG 62 no 100.0 100.0 0.903 0.903 0.000 8 1 no 0.008 0 0 1 67 SER QB 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.126 0 0 1 68 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0 1 72 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0 1 73 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.026 0 0 1 74 PHE QB 57 no 100.0 100.0 0.703 0.703 0.000 8 0 no 0.005 0 0 1 75 VAL QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 77 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 ASN QB 47 no 100.0 100.0 0.608 0.608 0.000 10 2 no 0.014 0 0 1 78 ASN QD 16 no 100.0 100.0 3.578 3.578 0.000 18 2 no 0.007 0 0 1 80 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 81 GLY QA 39 no 100.0 100.0 0.686 0.686 0.000 11 0 no 0.034 0 0 1 83 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 84 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 85 VAL QG 6 no 100.0 100.0 16.455 16.455 0.000 25 3 no 0.030 0 0 1 86 GLU QG 18 no 100.0 100.0 1.444 1.444 0.000 17 4 no 0.010 0 0 1 87 TYR QB 45 no 100.0 100.0 0.415 0.415 0.000 10 0 no 0.000 0 0 1 89 PRO QB 26 no 100.0 100.0 2.585 2.586 0.000 14 3 no 0.025 0 0 1 89 PRO QD 20 no 100.0 100.0 3.065 3.065 0.000 16 2 no 0.022 0 0 1 89 PRO QG 17 no 100.0 100.0 3.544 3.544 0.000 18 6 no 0.021 0 0 1 90 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 GLU QB 40 no 100.0 100.0 1.777 1.777 0.000 11 3 no 0.016 0 0 1 91 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 93 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 94 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 94 LEU QD 5 no 100.0 100.0 9.876 9.876 0.000 26 10 no 0.034 0 0 1 95 HIS QB 24 no 100.0 100.0 2.409 2.409 0.000 15 1 no 0.037 0 0 1 96 VAL QG 12 no 100.0 100.0 24.508 24.508 0.000 20 6 no 0.032 0 0 1 97 VAL QG 4 no 100.0 100.0 24.972 24.972 0.000 26 6 no 0.019 0 0 1 98 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.066 0 0 1 99 VAL QG 8 no 100.0 100.0 23.860 23.860 0.000 23 5 no 0.025 0 0 1 101 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0 1 104 VAL QG 14 no 100.0 100.0 8.872 8.873 0.000 19 8 no 0.026 0 0 1 105 PRO QB 54 no 100.0 100.0 1.696 1.696 0.000 9 2 no 0.054 0 0 1 105 PRO QD 55 no 100.0 100.0 0.858 0.858 0.000 9 4 no 0.012 0 0 1 105 PRO QG 94 no 100.0 100.0 0.386 0.386 0.000 4 2 no 0.026 0 0 1 106 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.049 0 0 1 107 PRO QB 83 no 100.0 100.0 2.379 2.379 0.000 5 2 no 0.000 0 0 1 107 PRO QD 52 no 100.0 100.0 1.411 1.411 0.000 9 0 no 0.014 0 0 1 107 PRO QG 34 no 100.0 100.0 2.518 2.518 0.000 12 2 no 0.046 0 0 1 108 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 108 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 109 SER QB 36 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.054 0 0 1 110 PRO QB 41 no 100.0 100.0 0.846 0.846 0.000 11 4 no 0.000 0 0 1 111 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.013 0 0 1 112 LYS QB 78 no 100.0 100.0 0.360 0.360 0.000 6 2 no 0.000 0 0 1 112 LYS QG 37 no 100.0 100.0 1.073 1.073 0.000 12 5 no 0.008 0 0 1 113 VAL QG 7 no 100.0 100.0 36.167 36.167 0.000 25 8 no 0.009 0 0 1 115 VAL QG 2 no 100.0 100.0 20.517 20.517 0.000 41 12 no 0.042 0 0 1 117 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 118 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 120 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 121 PRO QD 82 no 100.0 100.0 0.586 0.586 0.000 5 2 no 0.004 0 0 stop_ save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 1:29:02 PM GMT (wattos1)