NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
369573 | 1bci | 4188 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bci save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 75 _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 1 _Stereo_assign_list.Total_e_low_states 0.016 _Stereo_assign_list.Total_e_high_states 14.644 _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 20 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0 1 22 VAL QG 5 no 100.0 100.0 1.397 1.397 0.000 23 1 no 0.000 0 0 1 23 VAL QG 14 no 100.0 100.0 0.317 0.317 0.000 16 0 no 0.000 0 0 1 24 VAL QG 6 no 100.0 100.0 0.001 0.001 0.000 23 5 no 0.000 0 0 1 25 LEU QB 55 no 100.0 100.0 0.072 0.072 0.000 4 0 no 0.000 0 0 1 25 LEU QD 16 no 100.0 100.0 0.777 0.777 0.000 15 1 no 0.000 0 0 1 30 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 PHE QB 74 no 100.0 100.0 0.090 0.090 0.000 2 0 no 0.000 0 0 1 39 LEU QB 73 no 100.0 100.0 0.087 0.087 0.000 2 0 no 0.000 0 0 1 39 LEU QD 25 no 100.0 100.0 0.782 0.782 0.000 7 0 no 0.000 0 0 1 40 ASP QB 52 no 100.0 100.0 0.079 0.079 0.000 4 0 no 0.000 0 0 1 42 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 ASP QB 22 no 100.0 100.0 0.189 0.189 0.000 10 0 no 0.000 0 0 1 46 VAL QG 2 no 100.0 100.0 0.691 0.691 0.000 32 5 no 0.000 0 0 1 47 GLU QB 50 no 100.0 100.0 0.078 0.078 0.000 4 0 no 0.000 0 0 1 48 LEU QB 72 no 100.0 98.8 0.055 0.056 0.001 2 0 no 0.026 0 0 1 48 LEU QD 9 no 100.0 100.0 1.279 1.279 0.000 20 2 no 0.000 0 0 1 49 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 51 SER QB 71 no 100.0 100.0 0.087 0.087 0.000 2 0 no 0.000 0 0 1 54 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 ASP QB 33 no 100.0 100.0 0.202 0.202 0.000 6 0 no 0.000 0 0 1 56 SER QB 32 no 100.0 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0 1 58 LYS QB 49 no 100.0 100.0 0.052 0.052 0.000 4 0 no 0.000 0 0 1 62 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 PHE QB 31 no 100.0 100.0 0.292 0.292 0.000 6 0 no 0.000 0 0 1 64 ASN QB 30 no 100.0 100.0 0.013 0.013 0.000 6 0 no 0.000 0 0 1 65 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 66 ASP QB 29 no 100.0 100.0 0.209 0.209 0.000 6 0 no 0.002 0 0 1 68 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 PRO QD 48 no 100.0 100.0 0.425 0.425 0.000 4 0 no 0.000 0 0 1 70 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0 1 72 ASN QB 47 no 100.0 100.0 0.201 0.201 0.000 4 0 no 0.000 0 0 1 73 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 73 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 LEU QD 20 no 100.0 100.0 0.049 0.049 0.000 10 0 no 0.000 0 0 1 80 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 82 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 ASN QB 18 no 100.0 100.0 0.108 0.108 0.000 12 4 no 0.000 0 0 1 86 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 87 LEU QB 44 no 100.0 100.0 0.102 0.102 0.000 4 0 no 0.000 0 0 1 87 LEU QD 13 no 100.0 96.2 0.241 0.251 0.010 17 1 no 0.098 0 0 1 91 LEU QB 28 no 100.0 100.0 0.102 0.102 0.000 6 0 no 0.007 0 0 1 91 LEU QD 12 no 100.0 100.0 0.586 0.586 0.000 18 0 no 0.000 0 0 1 92 MET QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 95 ASN QB 24 no 100.0 100.0 0.034 0.034 0.000 7 0 no 0.000 0 0 1 96 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 102 LEU QD 4 no 100.0 100.0 0.755 0.755 0.000 31 4 no 0.000 0 0 1 103 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 107 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 109 VAL QG 3 no 100.0 100.0 0.260 0.260 0.000 32 9 no 0.000 0 0 1 110 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 111 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 113 LYS QB 41 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0 1 115 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 116 GLU QB 39 no 100.0 100.0 0.077 0.077 0.000 4 0 no 0.000 0 0 1 116 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 118 LYS QB 56 no 100.0 100.0 0.099 0.099 0.000 3 0 no 0.000 0 0 1 119 GLU QB 38 no 100.0 100.0 0.101 0.101 0.000 4 0 no 0.000 0 0 1 120 VAL QG 10 no 100.0 100.0 0.042 0.042 0.000 19 0 no 0.000 0 0 1 124 PHE QB 27 no 100.0 99.0 0.469 0.474 0.005 6 0 no 0.069 0 0 1 125 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 127 VAL QG 11 no 100.0 100.0 0.403 0.403 0.000 18 0 no 0.000 0 0 1 129 GLU QG 58 no 100.0 100.0 0.197 0.197 0.000 2 0 no 0.000 0 0 1 131 VAL QG 8 no 100.0 100.0 0.577 0.577 0.000 20 2 no 0.000 0 0 1 132 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 132 LEU QD 7 no 100.0 100.0 0.648 0.648 0.000 21 5 no 0.014 0 0 1 133 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 136 LEU QB 35 no 100.0 99.9 0.080 0.080 0.000 5 0 no 0.010 0 0 1 136 LEU QD 1 no 100.0 100.0 2.316 2.316 0.000 42 4 no 0.000 0 0 1 138 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0 stop_ save_
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