NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
415657 | 2dbj | 10300 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dbj save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 111 _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 0.029 _Stereo_assign_list.Total_e_high_states 209.949 _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 9 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 PRO QB 66 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.105 0 0 1 18 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0 1 19 SER QB 91 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.067 0 0 1 20 VAL QG 8 no 100.0 100.0 2.759 2.759 0.000 23 8 no 0.012 0 0 1 22 PRO QB 20 no 100.0 100.0 1.645 1.645 0.000 16 3 no 0.006 0 0 1 22 PRO QD 42 no 100.0 100.0 0.718 0.718 0.000 10 1 no 0.032 0 0 1 22 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 LEU QD 12 no 100.0 0.0 0.000 0.003 0.003 20 8 no 0.145 0 0 1 24 ASN QB 7 no 100.0 99.9 6.171 6.177 0.007 23 7 no 0.145 0 0 1 24 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 25 VAL QG 4 no 100.0 100.0 19.143 19.143 0.000 29 9 no 0.005 0 0 1 27 VAL QG 44 no 100.0 100.0 6.964 6.964 0.000 10 2 no 0.000 0 0 1 28 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 29 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 29 LEU QD 6 no 100.0 100.0 9.900 9.900 0.000 25 9 no 0.003 0 0 1 30 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 37 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0 1 38 ILE QG 15 no 100.0 100.0 2.959 2.959 0.000 17 1 no 0.012 0 0 1 39 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0 1 39 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0 1 40 TRP QB 21 no 100.0 100.0 2.220 2.220 0.000 16 4 no 0.000 0 0 1 41 MET QB 14 no 100.0 100.0 1.812 1.813 0.000 18 4 no 0.029 0 0 1 42 LYS QB 71 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.078 0 0 1 42 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 43 PRO QB 17 no 100.0 100.0 2.686 2.687 0.000 17 9 no 0.035 0 0 1 43 PRO QD 13 no 100.0 100.0 1.302 1.302 0.000 19 6 no 0.004 0 0 1 43 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0 1 44 PRO QD 22 no 100.0 100.0 2.267 2.267 0.000 16 12 no 0.025 0 0 1 46 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0 1 51 GLU QB 92 no 100.0 100.0 0.975 0.975 0.000 3 0 no 0.034 0 0 1 51 GLU QG 52 no 100.0 100.0 0.659 0.659 0.000 8 2 no 0.018 0 0 1 52 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0 1 52 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.067 0 0 1 53 VAL QG 3 no 100.0 100.0 12.578 12.578 0.000 31 4 no 0.009 0 0 1 54 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0 1 56 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 ILE QG 27 no 100.0 100.0 1.928 1.928 0.000 14 4 no 0.000 0 0 1 58 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0 1 59 HIS QB 35 no 100.0 100.0 1.184 1.184 0.000 12 4 no 0.003 0 0 1 60 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0 1 61 TRP QB 16 no 100.0 100.0 3.453 3.453 0.000 17 6 no 0.006 0 0 1 62 GLN QB 24 no 100.0 100.0 2.456 2.456 0.000 15 3 no 0.005 0 0 1 62 GLN QG 39 no 100.0 100.0 1.428 1.428 0.000 11 3 no 0.003 0 0 1 63 SER QB 9 no 100.0 100.0 3.951 3.951 0.000 22 4 no 0.013 0 0 1 65 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 66 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 SER QB 37 no 100.0 100.0 1.514 1.514 0.000 12 6 no 0.004 0 0 1 68 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0 1 70 LEU QB 48 no 100.0 100.0 0.792 0.792 0.000 8 0 no 0.000 0 0 1 70 LEU QD 34 no 0.0 0.0 0.000 0.001 0.001 12 4 no 0.117 0 0 1 71 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0 1 72 GLU QB 26 no 100.0 100.0 2.198 2.198 0.000 15 6 no 0.004 0 0 1 72 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 GLU QB 57 no 100.0 100.0 1.104 1.104 0.000 7 2 no 0.000 0 0 1 73 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 VAL QG 1 no 100.0 100.0 17.165 17.165 0.000 38 8 no 0.004 0 0 1 75 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0 1 78 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 80 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0 1 82 ARG QB 46 no 100.0 100.0 0.946 0.946 0.000 9 0 no 0.007 0 0 1 82 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 ILE QG 29 no 100.0 100.0 4.537 4.537 0.000 13 2 no 0.005 0 0 1 84 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 VAL QG 2 no 100.0 100.0 33.402 33.402 0.000 35 3 no 0.025 0 0 1 86 GLN QB 45 no 95.0 100.0 1.076 1.076 0.000 10 5 no 0.038 0 0 1 86 GLN QE 25 no 100.0 100.0 1.568 1.568 0.000 15 6 no 0.012 0 0 1 86 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.079 0 0 1 87 VAL QG 5 no 100.0 100.0 9.855 9.855 0.000 26 12 no 0.038 0 0 1 88 HIS QB 23 no 100.0 100.0 3.912 3.912 0.000 15 1 no 0.012 0 0 1 89 ASN QB 28 no 100.0 100.0 1.097 1.097 0.000 13 1 no 0.011 0 0 1 89 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 CYS QB 43 no 100.0 100.0 1.603 1.603 0.000 10 2 no 0.008 0 0 1 94 VAL QG 11 no 100.0 100.0 19.162 19.162 0.000 21 5 no 0.003 0 0 1 95 ARG QB 10 no 100.0 100.0 3.153 3.153 0.000 22 7 no 0.006 0 0 1 95 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 96 ILE QG 33 no 100.0 100.0 1.421 1.421 0.000 12 4 no 0.000 0 0 1 99 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.009 0 0 1 101 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0 1 103 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 104 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 105 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 106 PRO QB 79 no 100.0 100.0 1.723 1.723 0.000 4 0 no 0.006 0 0 1 106 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 106 PRO QG 76 no 100.0 100.0 2.437 2.437 0.000 5 0 no 0.000 0 0 1 107 PHE QB 30 no 100.0 100.0 1.860 1.860 0.000 13 4 no 0.010 0 0 1 108 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 109 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.038 0 0 1 110 PRO QB 56 no 100.0 99.9 3.024 3.025 0.002 7 0 no 0.061 0 0 1 110 PRO QD 53 no 100.0 100.0 1.478 1.478 0.000 8 4 no 0.038 0 0 1 110 PRO QG 75 no 100.0 100.0 0.931 0.931 0.000 5 0 no 0.010 0 0 1 111 VAL QG 58 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.106 0 0 1 112 LYS QB 40 no 100.0 100.0 1.307 1.307 0.000 10 0 no 0.036 0 0 1 112 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 113 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 114 PHE QB 47 no 100.0 100.0 0.733 0.733 0.000 8 0 no 0.002 0 0 1 115 ILE QG 19 no 100.0 100.0 2.228 2.228 0.000 16 3 no 0.000 0 0 1 116 PRO QB 55 no 100.0 100.0 0.539 0.539 0.000 7 0 no 0.001 0 0 1 116 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0 stop_ save_
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