NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
438718 | 2k5d | 15829 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k5d save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 131 _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 0.059 _Stereo_assign_list.Total_e_high_states 99.835 _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 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 4 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 4 LEU QD 16 no 100.0 99.6 1.378 1.383 0.005 14 4 no 0.153 0 0 1 6 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 9 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 LEU QD 34 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.118 0 0 1 11 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0 1 12 LYS QG 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0 1 16 PHE QB 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 17 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 19 LEU QD 4 no 100.0 100.0 8.800 8.800 0.000 27 7 no 0.026 0 0 1 20 LYS QB 126 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0 1 20 LYS QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 PHE QB 31 no 80.0 100.0 0.144 0.144 0.000 9 3 no 0.000 0 0 1 22 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 24 LEU QB 44 no 75.0 100.0 0.376 0.376 0.000 8 5 no 0.000 0 0 1 24 LEU QD 1 no 100.0 99.9 0.912 0.912 0.001 36 11 no 0.069 0 0 1 25 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0 1 25 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 26 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 26 ARG QG 30 no 100.0 99.6 1.060 1.064 0.004 9 2 no 0.110 0 0 1 27 GLU QB 23 no 100.0 99.9 0.259 0.259 0.000 11 1 no 0.048 0 0 1 27 GLU QG 18 no 100.0 100.0 1.541 1.542 0.001 13 5 no 0.068 0 0 1 28 VAL QG 10 no 100.0 100.0 8.266 8.266 0.000 21 4 no 0.038 0 0 1 29 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 29 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 30 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 31 GLN QB 33 no 90.0 100.0 0.034 0.034 0.000 8 0 no 0.000 0 0 1 31 GLN QE 99 no 100.0 100.0 1.646 1.647 0.000 4 3 no 0.039 0 0 1 31 GLN QG 15 no 30.0 99.9 0.015 0.015 0.000 15 5 no 0.017 0 0 1 32 ASN QB 25 no 100.0 100.0 0.445 0.445 0.000 11 2 no 0.000 0 0 1 32 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.086 0 0 1 33 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 GLY QA 62 no 50.0 100.0 0.077 0.077 0.000 5 4 no 0.000 0 0 1 36 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 VAL QG 8 no 100.0 100.0 10.140 10.144 0.004 22 8 no 0.136 0 0 1 38 SER QB 7 no 100.0 99.9 0.982 0.983 0.001 24 4 no 0.056 0 0 1 39 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 41 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 42 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.060 0 0 1 42 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 43 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 GLU QG 80 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.139 0 0 1 44 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 44 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.025 0 0 1 44 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 47 ASP QB 22 no 100.0 100.0 1.094 1.094 0.000 12 5 no 0.014 0 0 1 48 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 48 LEU QD 3 no 100.0 100.0 8.833 8.833 0.000 30 11 no 0.038 0 0 1 49 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 LYS QD 121 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0 1 49 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 49 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 50 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 51 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 53 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 MET QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 MET QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 GLN QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 VAL QG 9 no 100.0 100.0 3.514 3.514 0.000 21 3 no 0.017 0 0 1 60 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 PRO QB 45 no 75.0 99.7 0.081 0.081 0.000 7 1 no 0.056 0 0 1 62 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 62 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 64 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 VAL QG 11 no 100.0 100.0 5.563 5.563 0.000 21 7 no 0.044 0 0 1 66 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 66 PRO QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 67 LEU QD 12 no 100.0 99.9 5.031 5.036 0.006 21 9 no 0.231 0 0 1 68 LYS QB 24 no 100.0 99.4 0.950 0.956 0.006 11 2 no 0.163 0 0 1 68 LYS QE 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0 1 68 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 GLU QB 55 no 100.0 99.1 0.640 0.646 0.006 6 1 no 0.163 0 0 1 70 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0 1 72 TYR QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 75 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0 1 75 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 75 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0 1 76 VAL QG 2 no 100.0 100.0 2.936 2.936 0.000 30 6 no 0.034 0 0 1 77 GLU QB 35 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.049 0 0 1 77 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.029 0 0 1 78 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 78 LEU QD 5 no 100.0 100.0 12.426 12.432 0.006 25 6 no 0.122 0 0 1 79 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.030 0 0 1 80 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0 1 80 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 81 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0 1 82 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 84 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 VAL QG 19 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.148 0 0 1 91 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 96 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0 1 98 TRP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 TYR QB 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0 1 100 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 LYS QG 29 no 100.0 100.0 0.382 0.382 0.000 9 0 no 0.000 0 0 1 103 ASP QB 17 no 100.0 100.0 1.759 1.759 0.000 13 2 no 0.017 0 0 1 104 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.046 0 0 1 105 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 106 VAL QG 6 no 100.0 100.0 18.429 18.429 0.000 25 8 no 0.016 0 0 1 107 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 107 LEU QD 13 no 100.0 100.0 1.656 1.656 0.000 20 5 no 0.034 0 0 1 109 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 109 LEU QD 26 no 100.0 99.2 0.408 0.411 0.003 11 4 no 0.164 0 0 1 110 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 110 GLU QG 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0 stop_ save_
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