NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
486908 | 1aj4 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1aj4 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 62 _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 0.021 _Stereo_assign_list.Total_e_high_states 16.401 _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 5 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 9 VAL QG 35 no 100.0 100.0 5.536 5.536 0.000 9 2 no 0.000 0 0 1 11 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 11 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0 1 12 LEU QB 30 no 100.0 100.0 0.035 0.035 0.000 10 4 no 0.000 0 0 1 12 LEU QD 2 no 100.0 100.0 0.254 0.254 0.000 25 7 no 0.000 0 0 1 16 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0 1 18 ASN QB 18 no 100.0 100.0 0.042 0.042 0.000 12 4 no 0.000 0 0 1 18 ASN QD 9 no 100.0 100.0 0.150 0.150 0.000 16 4 no 0.000 0 0 1 27 PHE QB 8 no 100.0 100.0 0.000 0.000 0.000 16 2 no 0.002 0 0 1 28 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 26 0 no 0.000 0 0 1 29 LEU QD 46 no 100.0 100.0 0.534 0.534 0.000 7 0 no 0.000 0 0 1 41 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 44 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 20 3 no 0.000 0 0 1 48 LEU QD 7 no 100.0 100.0 0.028 0.028 0.000 19 1 no 0.000 0 0 1 50 GLN QB 40 no 100.0 100.0 0.088 0.088 0.000 8 1 no 0.000 0 0 1 50 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0 1 51 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 51 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 57 LEU QD 45 no 100.0 100.0 0.575 0.575 0.000 7 0 no 0.000 0 0 1 58 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 64 VAL QG 16 no 100.0 100.0 0.615 0.615 0.000 12 0 no 0.000 0 0 1 65 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 67 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 72 VAL QG 4 no 100.0 100.0 0.963 0.963 0.000 22 2 no 0.000 0 0 1 74 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 76 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 78 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 78 LEU QD 3 no 100.0 100.0 0.077 0.077 0.000 23 3 no 0.000 0 0 1 79 VAL QG 12 no 100.0 100.0 0.236 0.236 0.000 15 4 no 0.000 0 0 1 81 MET QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 82 VAL QG 5 no 100.0 100.0 2.273 2.274 0.001 20 2 no 0.029 0 0 1 96 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 97 LEU QB 14 no 100.0 100.0 0.836 0.836 0.000 13 0 no 0.000 0 0 1 99 ASP QB 39 no 100.0 100.0 0.206 0.206 0.000 8 0 no 0.000 0 0 1 100 LEU QD 34 no 100.0 100.0 0.222 0.222 0.000 9 0 no 0.000 0 0 1 104 PHE QB 23 no 100.0 100.0 0.020 0.020 0.000 10 0 no 0.000 0 0 1 107 ASN QB 52 no 100.0 99.9 1.329 1.330 0.001 6 2 no 0.033 0 0 1 107 ASN QD 61 no 100.0 100.0 0.113 0.113 0.000 2 2 no 0.000 0 0 1 111 TYR QB 22 no 100.0 100.0 0.049 0.049 0.000 11 2 no 0.000 0 0 1 113 ASP QB 38 no 100.0 100.0 0.009 0.009 0.000 8 0 no 0.000 0 0 1 114 LEU QD 11 no 100.0 100.0 0.109 0.109 0.000 15 0 no 0.000 0 0 1 117 LEU QB 53 no 100.0 100.0 0.253 0.253 0.000 5 0 no 0.000 0 0 1 117 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 121 LEU QB 17 no 100.0 96.9 0.590 0.609 0.019 12 2 no 0.130 0 0 1 121 LEU QD 21 no 100.0 100.0 0.100 0.100 0.000 11 2 no 0.000 0 0 1 122 GLN QE 50 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.003 0 0 1 126 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 132 ASP QB 10 no 100.0 100.0 0.039 0.039 0.000 15 0 no 0.000 0 0 1 136 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 143 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0 1 143 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 144 ASN QB 29 no 100.0 100.0 0.050 0.050 0.000 10 4 no 0.000 0 0 1 144 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0 1 147 ARG QB 15 no 100.0 100.0 0.597 0.597 0.000 13 2 no 0.008 0 0 1 149 ASP QB 20 no 100.0 100.0 0.045 0.045 0.000 11 0 no 0.000 0 0 1 150 TYR QB 32 no 100.0 100.0 0.088 0.088 0.000 9 0 no 0.000 0 0 1 151 ASP QB 43 no 100.0 100.0 0.317 0.317 0.000 7 0 no 0.000 0 0 1 153 PHE QB 31 no 100.0 100.0 0.002 0.002 0.000 9 0 no 0.000 0 0 1 154 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 154 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 160 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0 stop_ save_
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