NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
513788 | 2l8k | 16977 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l8k save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 112 _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 0.049 _Stereo_assign_list.Total_e_high_states 1.383 _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 9 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0 1 13 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0 1 14 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0 1 18 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 20 VAL QG 17 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.095 0 0 1 21 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.006 0 0 1 22 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 CYS QB 22 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.038 0 0 1 24 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 24 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.034 0 0 1 26 VAL QG 13 no 5.0 30.9 0.001 0.003 0.002 14 1 no 0.128 0 0 1 27 ARG QB 55 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.042 0 0 1 27 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.033 0 0 1 28 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 MET QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 MET QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 31 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 32 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 32 LEU QD 16 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.032 0 0 1 33 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0 1 36 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.030 0 0 1 39 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 40 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0 1 40 GLN QG 112 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 41 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0 1 43 GLN QE 75 no 20.0 100.0 0.072 0.072 0.000 4 0 no 0.000 0 0 1 44 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0 1 45 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0 1 45 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 46 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.040 0 0 1 49 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 49 ASN QD 35 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.044 0 0 1 51 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 LEU QD 9 no 0.0 0.0 0.000 0.003 0.003 16 4 no 0.081 0 0 1 53 GLN QB 82 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.080 0 0 1 53 GLN QE 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0 1 54 VAL QG 30 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.080 0 0 1 55 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 57 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 ARG QG 97 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 64 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0 1 65 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 MET QG 29 no 95.0 0.0 0.000 0.001 0.001 10 4 no 0.048 0 0 1 67 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 67 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 68 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0 1 68 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.027 0 0 1 70 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 71 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 74 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 75 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0 1 75 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 76 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.011 0 0 1 77 VAL QG 2 no 0.0 0.0 0.000 0.000 0.000 22 8 no 0.046 0 0 1 80 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.018 0 0 1 82 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 83 VAL QG 4 no 95.0 100.0 1.162 1.162 0.000 19 6 no 0.033 0 0 1 84 VAL QG 12 no 100.0 0.0 0.000 0.001 0.001 15 5 no 0.056 0 0 1 85 VAL QG 18 no 100.0 0.0 0.000 0.001 0.001 13 8 no 0.048 0 0 1 88 GLY QA 8 no 100.0 0.0 0.000 0.010 0.010 16 4 no 0.119 0 0 1 89 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.048 0 0 1 89 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.061 0 0 1 91 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0 1 92 MET QB 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.046 0 0 1 92 MET QG 14 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.009 0 0 1 94 HIS QB 34 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.094 0 0 1 95 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.021 0 0 1 96 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 98 ASP QB 26 no 45.0 100.0 0.091 0.091 0.000 10 0 no 0.014 0 0 1 99 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 99 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0 1 100 VAL QG 1 no 100.0 0.0 0.000 0.005 0.005 28 8 no 0.098 0 0 1 101 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0 1 101 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.048 0 0 1 103 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 103 PRO QD 24 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.056 0 0 1 103 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 107 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 107 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 107 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.015 0 0 1 107 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 108 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.081 0 0 1 109 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 112 SER QB 111 no 20.0 100.0 0.009 0.009 0.000 1 0 no 0.004 0 0 1 113 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0 1 113 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0 1 116 ILE QG 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0 1 117 CYS QB 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.035 0 0 1 118 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0 1 119 VAL QG 5 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.062 0 0 1 120 VAL QG 32 no 100.0 6.3 0.000 0.002 0.001 9 0 no 0.045 0 0 1 121 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0 1 121 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 122 GLU QB 41 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0 stop_ save_
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