NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
552935 | 2lnw | 18182 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lnw save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 98 _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 0.036 _Stereo_assign_list.Total_e_high_states 64.127 _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 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 18 ASP QB 35 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0 1 19 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 TRP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0 1 27 GLY QA 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0 1 28 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 GLN QB 52 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.082 0 0 1 33 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 36 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0 1 37 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 LEU QD 5 no 100.0 100.0 4.682 4.682 0.000 16 2 no 0.000 0 0 1 38 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LEU QD 6 no 100.0 100.0 6.888 6.888 0.000 16 3 no 0.006 0 0 1 39 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 HIS QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0 1 43 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 44 GLY QA 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.014 0 0 1 46 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 47 LEU QD 9 no 95.0 100.0 0.248 0.248 0.000 15 3 no 0.000 0 0 1 49 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 51 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 56 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 63 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0 1 64 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 VAL QG 1 no 100.0 100.0 12.051 12.051 0.000 25 0 no 0.014 0 0 1 71 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 72 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 VAL QG 2 no 100.0 100.0 11.121 11.121 0.000 20 2 no 0.000 0 0 1 74 VAL QG 10 no 100.0 100.0 9.082 9.082 0.000 13 2 no 0.055 0 0 1 75 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 78 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0 1 79 TRP QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.033 0 0 1 80 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0 1 81 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 82 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 86 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 88 PHE QB 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 89 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 90 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0 1 91 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 91 LEU QD 8 no 5.0 100.0 0.000 0.000 0.000 15 3 no 0.000 0 0 1 92 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0 1 93 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0 1 94 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 VAL QG 7 no 100.0 100.0 7.118 7.118 0.000 16 4 no 0.000 0 0 1 96 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0 1 97 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 98 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 99 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 99 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 101 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0 1 102 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0 1 103 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 103 LEU QD 3 no 100.0 100.0 3.991 3.991 0.000 19 1 no 0.000 0 0 1 104 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0 1 105 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 106 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 107 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 109 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 110 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0 1 111 ASP QB 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0 1 114 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 114 LEU QD 4 no 100.0 100.0 8.910 8.910 0.000 17 4 no 0.000 0 0 1 115 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 115 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 115 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 117 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 118 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0 1 119 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0 1 121 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 122 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 8 VAL QG 57 no 0.0 0.0 0.000 0.024 0.024 2 0 no 0.221 0 0 stop_ save_
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