NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
399177 | 1tvm | 6259 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tvm save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 81 _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 20 _Stereo_assign_list.Total_e_low_states 0.008 _Stereo_assign_list.Total_e_high_states 0.130 _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 13 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 17 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 22 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 23 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 1 24 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 VAL QG 38 no 95.0 61.1 0.000 0.000 0.000 3 0 no 0.043 0 0 1 28 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 32 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 GLU QB 4 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.033 0 0 1 42 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 43 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 HIS QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0 1 50 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0 1 55 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 ILE QG 9 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0 1 58 CYS QB 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 59 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 60 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 MET QG 11 no 20.0 98.1 0.122 0.125 0.002 5 0 no 0.104 0 0 1 69 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 HIS QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0 1 72 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 CYS QB 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 78 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 78 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 80 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 84 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 85 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0 1 87 PRO QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 87 PRO QD 19 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.105 0 0 1 88 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 LEU QD 2 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.074 0 0 1 89 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 GLY QA 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0 1 92 MET QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0 1 94 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 97 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 98 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 101 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 103 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 103 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0 1 104 GLN QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 104 GLN QG 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 105 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 105 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 108 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 112 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 112 GLN QG 5 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0 1 113 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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