NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
377906 | 1ght | 4269 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ght save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 96 _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 0.051 _Stereo_assign_list.Total_e_high_states 9.014 _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 1 MET QB 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0 1 1 MET QG 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 2 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 3 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 4 PHE QB 33 no 100.0 100.0 0.169 0.169 0.000 12 4 no 0.000 0 0 1 5 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 6 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0 1 8 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 9 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 26 16 no 0.000 0 0 1 10 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 12 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 16 LEU QB 34 no 100.0 0.0 0.000 0.003 0.003 12 10 no 0.053 0 0 1 16 LEU QD 19 no 100.0 0.0 0.000 0.019 0.019 18 8 no 0.137 0 0 1 17 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 18 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.000 0 0 1 19 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0 1 20 VAL QG 5 no 100.0 99.8 4.745 4.754 0.009 37 10 no 0.093 0 0 1 21 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 LEU QB 58 no 100.0 100.0 0.191 0.191 0.000 8 4 no 0.000 0 0 1 23 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 38 20 no 0.000 0 0 1 24 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 24 LYS QD 26 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0 1 25 ASP QB 53 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.078 0 0 1 27 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 28 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 40 28 no 0.000 0 0 1 29 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.019 0 0 1 29 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 31 ASN QB 49 no 100.0 79.8 0.009 0.012 0.002 9 0 no 0.049 0 0 1 31 ASN QD 96 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.037 0 0 1 32 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 32 ARG QD 29 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.048 0 0 1 32 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 33 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0 1 34 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0 1 36 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 37 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 LYS QD 28 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.053 0 0 1 40 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 42 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 45 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 45 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 46 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 48 LEU QB 74 no 100.0 100.0 0.021 0.021 0.000 5 0 no 0.000 0 0 1 48 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 32 20 no 0.000 0 0 1 49 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 50 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 50 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0 1 51 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 51 LEU QD 1 no 100.0 100.0 0.011 0.011 0.000 56 14 no 0.000 0 0 1 52 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 ARG QD 18 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 53 MET QB 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.050 0 0 1 53 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 54 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 54 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 36 16 no 0.000 0 0 1 56 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 56 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0 1 60 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 30 20 no 0.000 0 0 1 61 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 62 LEU QB 63 no 100.0 100.0 0.275 0.275 0.000 6 0 no 0.000 0 0 1 62 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 30 16 no 0.000 0 0 1 63 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0 1 66 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0 1 69 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0 1 75 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 76 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 77 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 78 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 LEU QB 62 no 100.0 100.0 0.020 0.020 0.000 6 0 no 0.000 0 0 1 79 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0 1 80 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 82 GLU QB 30 no 100.0 100.0 3.521 3.521 0.000 12 0 no 0.000 0 0 1 82 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0 1 83 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 84 ASP QB 31 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.035 0 0 1 86 GLN QB 54 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.041 0 0 1 86 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 42 24 no 0.000 0 0 1 90 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 91 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 91 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 91 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0 1 92 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 97 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 103 MET QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 105 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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