NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
619579 | 5gjl | 36011 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5gjl save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 116 _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 10 _Stereo_assign_list.Total_e_low_states 0.321 _Stereo_assign_list.Total_e_high_states 10.002 _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 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 4 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 ASP QB 36 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.101 0 0 1 6 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 23 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 GLN QB 5 no 50.0 59.9 0.008 0.014 0.005 13 0 no 0.099 0 0 1 24 GLN QG 11 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.102 0 0 1 25 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 26 LYS QB 4 no 70.0 99.4 0.081 0.082 0.001 14 4 no 0.072 0 0 1 26 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 LYS QE 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 LYS QG 2 no 100.0 98.5 3.262 3.311 0.049 17 4 no 0.258 0 0 1 27 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 28 ARG QB 22 no 10.0 3.8 0.000 0.012 0.012 10 0 no 0.153 0 0 1 28 ARG QD 10 no 90.0 99.0 1.707 1.724 0.017 12 0 no 0.174 0 0 1 28 ARG QG 1 no 100.0 82.8 0.088 0.106 0.018 17 4 no 0.236 0 0 1 29 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 31 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 32 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 GLU QB 14 no 100.0 96.1 0.552 0.574 0.022 11 4 no 0.249 0 0 1 34 GLU QG 40 no 30.0 29.9 0.001 0.002 0.001 8 4 no 0.080 0 0 1 35 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 36 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0 1 37 PHE QB 39 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.137 0 0 1 38 LYS QB 9 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.178 0 0 1 38 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LYS QG 33 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.149 0 0 1 39 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0 1 42 LYS QB 74 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.277 0 0 1 42 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0 1 42 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 44 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0 1 44 LYS QE 72 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.114 0 0 1 44 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 GLU QB 38 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.100 0 0 1 46 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 47 LYS QB 3 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 47 LYS QD 21 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.115 0 0 1 47 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0 1 47 LYS QG 71 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.211 0 0 1 48 LEU QB 42 no 70.0 100.0 0.047 0.047 0.000 7 0 no 0.000 0 0 1 48 LEU QD 51 no 100.0 100.0 1.132 1.132 0.000 6 0 no 0.006 0 0 1 49 MET QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 MET QG 31 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.073 0 0 1 50 GLU QB 13 no 100.0 98.7 0.930 0.942 0.012 11 4 no 0.184 0 0 1 50 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 52 TYR QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 CYS QB 24 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.090 0 0 1 54 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 55 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 56 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 58 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 SER QB 8 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.100 0 0 1 60 MET QB 68 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.143 0 0 1 60 MET QG 48 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.073 0 0 1 61 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 64 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0 1 64 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.050 0 0 1 66 LEU QB 18 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.084 0 0 1 66 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 67 TYR QB 12 no 50.0 99.9 0.188 0.189 0.000 11 0 no 0.039 0 0 1 68 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 71 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 74 GLY QA 25 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.091 0 0 1 75 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0 1 80 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 ILE QG 82 no 50.0 97.6 0.191 0.195 0.005 3 0 no 0.124 0 0 1 84 GLU QB 46 no 100.0 0.0 0.000 0.028 0.028 6 0 no 0.240 0 0 1 84 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 85 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 87 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 88 VAL QG 17 no 100.0 0.0 0.000 0.018 0.018 10 0 no 0.209 0 0 1 89 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 90 ASP QB 16 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.101 0 0 1 92 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 92 MET QG 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0 1 93 VAL QG 41 no 100.0 99.9 1.494 1.496 0.002 7 0 no 0.086 0 0 1 94 GLN QB 27 no 0.0 0.0 0.000 0.045 0.045 8 0 no 0.297 0 0 1 94 GLN QG 15 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.182 0 0 1 95 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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