NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
653469 | 6tey | 34449 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6tey save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 72 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 3 _Stereo_assign_list.Deassign_percentage 4.2 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1.218 _Stereo_assign_list.Total_e_high_states 18.765 _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 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 10 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.092 0 0 1 11 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 11 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 12 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 LEU QB 9 no 95.0 90.1 0.708 0.785 0.077 10 2 yes 1.187 1 1 1 14 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 15 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 GLU QG 16 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.418 0 0 1 17 ASN QB 22 no 30.0 21.0 0.020 0.093 0.074 5 0 no 0.742 0 3 1 22 GLU QG 38 no 100.0 0.0 0.000 0.266 0.266 4 0 yes 1.244 4 4 1 23 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 SER QB 8 no 100.0 94.6 0.721 0.763 0.041 10 0 no 0.494 0 0 1 26 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 LYS QE 15 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.191 0 0 1 31 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 31 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LYS QB 41 no 85.0 55.9 0.223 0.399 0.176 3 1 yes 1.048 1 5 1 36 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 LEU QB 19 no 100.0 100.0 1.745 1.745 0.000 6 1 no 0.069 0 0 1 37 LEU QD 7 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.227 0 0 1 38 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 VAL QG 1 no 100.0 99.9 0.654 0.654 0.001 16 3 no 0.115 0 0 1 43 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 ILE QG 4 no 100.0 90.2 1.612 1.787 0.176 13 4 no 0.602 0 6 1 48 LYS QB 13 no 100.0 100.0 1.387 1.387 0.000 7 0 no 0.000 0 0 1 49 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 50 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 51 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 TYR QB 11 no 100.0 100.0 0.235 0.235 0.000 8 1 no 0.012 0 0 1 55 VAL QG 2 no 100.0 0.0 0.000 0.092 0.092 16 8 no 0.564 0 2 1 56 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 GLU QB 23 no 80.0 100.0 0.209 0.209 0.000 5 2 no 0.000 0 0 1 59 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 PHE QB 10 no 100.0 99.8 0.762 0.763 0.001 10 3 no 0.158 0 0 1 71 PRO QG 27 no 100.0 100.0 2.495 2.495 0.000 4 0 no 0.000 0 0 1 73 GLY QA 14 no 100.0 98.4 2.093 2.127 0.034 7 1 no 0.679 0 1 1 74 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 LEU QD 6 no 100.0 98.9 4.684 4.738 0.054 11 0 no 0.970 0 1 1 78 LYS QE 25 no 100.0 0.0 0.000 0.208 0.208 4 0 no 0.788 0 6 1 78 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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