NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
543723 | 2lr0 | 18337 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lr0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 233 _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 0.162 _Stereo_assign_list.Total_e_high_states 178.815 _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 232 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 1 MET QG 191 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0 1 2 LYS QB 197 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 2 LYS QE 196 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 3 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 4 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 4 LEU QD 25 no 100.0 99.8 6.665 6.678 0.012 19 4 no 0.163 0 0 1 5 ILE QG 190 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 6 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 6 LEU QD 22 no 100.0 99.9 5.871 5.879 0.009 25 3 no 0.137 0 0 1 7 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 8 ASN QB 53 no 0.0 0.0 0.000 0.002 0.002 12 6 no 0.107 0 0 1 8 ASN QD 95 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.197 0 0 1 10 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 10 ASN QD 148 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 11 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 11 ASN QD 52 no 100.0 0.0 0.000 0.003 0.003 12 6 no 0.152 0 0 1 12 ASP QB 231 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 13 GLU QG 136 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.113 0 0 1 14 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.075 0 0 1 14 LEU QD 16 no 100.0 100.0 11.047 11.047 0.000 33 8 no 0.043 0 0 1 15 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 1 16 LYS QE 189 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 LYS QG 135 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.120 0 0 1 17 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0 1 17 LYS QD 107 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.116 0 0 1 17 LYS QE 56 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.041 0 0 1 17 LYS QG 230 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 ILE QG 134 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 LYS QB 188 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 LYS QD 187 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 LYS QE 151 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.046 0 0 1 19 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.065 0 0 1 20 LYS QD 229 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LYS QE 228 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 21 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 21 GLU QG 186 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 VAL QG 8 no 100.0 100.0 6.295 6.295 0.001 45 11 no 0.081 0 0 1 23 GLU QB 132 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0 1 23 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.030 0 0 1 24 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 24 ASN QD 147 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 25 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 25 GLN QE 146 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 25 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 26 GLY QA 185 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 TYR QB 106 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.052 0 0 1 28 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.047 0 0 1 28 GLN QE 227 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0 1 28 GLN QG 131 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.269 0 0 1 29 VAL QG 21 no 100.0 99.9 2.064 2.065 0.001 27 10 no 0.071 0 0 1 30 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 30 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.092 0 0 1 31 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 32 VAL QG 12 no 100.0 100.0 13.764 13.770 0.006 41 5 no 0.193 0 0 1 33 ASN QB 184 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.075 0 0 1 34 ASP QB 226 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 SER QB 233 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 36 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 37 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0 1 37 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.094 0 0 1 38 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 38 LEU QD 5 no 100.0 100.0 3.533 3.533 0.000 51 16 no 0.051 0 0 1 39 LYS QB 183 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 39 LYS QE 182 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 39 LYS QG 126 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0 1 40 LYS QB 181 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 LYS QG 180 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 41 GLU QG 195 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 42 MET QB 179 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 MET QG 33 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 43 LYS QD 225 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 LYS QE 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 LYS QG 178 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 LYS QD 177 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 1 44 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 45 LEU QB 145 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 45 LEU QD 20 no 100.0 99.9 4.988 4.994 0.005 28 6 no 0.122 0 0 1 47 GLU QB 176 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 GLU QG 125 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.224 0 0 1 48 GLU QB 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 GLU QG 175 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 LYS QB 203 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 49 LYS QD 202 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 49 LYS QE 222 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 LYS QG 221 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ASN QB 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ASN QD 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 GLU QB 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 GLU QG 174 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 53 LYS QD 173 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.200 0 0 1 53 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 53 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0 1 54 ILE QG 172 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.058 0 0 1 55 LEU QD 19 no 100.0 100.0 5.474 5.474 0.000 29 9 no 0.005 0 0 1 56 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 57 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0 1 57 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 57 LYS QG 62 no 0.0 0.0 0.000 0.002 0.002 10 0 no 0.129 0 0 1 58 SER QB 46 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.101 0 0 1 59 ASN QB 144 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 59 ASN QD 201 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 60 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0 1 61 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0 1 61 LYS QD 104 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.087 0 0 1 61 LYS QE 200 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 61 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0 1 62 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 62 GLN QE 199 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 62 GLN QG 194 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 63 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 63 LEU QD 1 no 100.0 100.0 12.348 12.348 0.000 59 17 no 0.063 0 0 1 64 LEU QB 45 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.124 0 0 1 64 LEU QD 14 no 100.0 98.1 0.805 0.820 0.015 39 14 no 0.220 0 0 1 65 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 65 LYS QD 121 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.295 0 0 1 65 LYS QE 143 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 65 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 66 GLU QB 171 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 GLU QG 41 no 100.0 0.0 0.000 0.008 0.008 12 0 no 0.177 0 0 1 67 MET QB 36 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.039 0 0 1 67 MET QG 32 no 100.0 0.0 0.000 0.002 0.002 14 2 no 0.123 0 0 1 68 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 68 LEU QD 6 no 100.0 99.9 4.782 4.787 0.005 49 17 no 0.137 0 0 1 69 GLU QB 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 GLU QG 170 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.297 0 0 1 70 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0 1 70 LEU QD 23 no 100.0 100.0 4.405 4.405 0.000 21 4 no 0.025 0 0 1 71 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 73 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 73 LYS QD 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 73 LYS QE 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 LYS QG 215 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 74 LEU QD 17 no 100.0 100.0 0.949 0.950 0.000 31 6 no 0.057 0 0 1 76 TYR QB 72 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.163 0 0 1 77 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 77 LYS QD 37 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.184 0 0 1 77 LYS QE 150 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 77 LYS QG 142 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0 1 78 VAL QG 15 no 100.0 100.0 14.144 14.144 0.000 37 8 no 0.016 0 0 1 79 PHE QB 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 80 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 80 LEU QD 18 no 100.0 100.0 7.392 7.393 0.000 30 7 no 0.044 0 0 1 81 LEU QB 28 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.085 0 0 1 81 LEU QD 4 no 100.0 100.0 14.732 14.734 0.002 51 12 no 0.122 0 0 1 82 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 82 LEU QD 2 no 100.0 100.0 13.581 13.582 0.001 52 12 no 0.106 0 0 1 84 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 85 GLN QB 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 85 GLN QE 214 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 GLN QG 168 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0 1 86 ASP QB 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 87 GLU QB 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 87 GLU QG 165 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 88 ASN QD 213 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 GLU QB 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 GLU QG 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 90 LEU QB 193 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 90 LEU QD 3 no 100.0 100.0 8.969 8.970 0.001 51 8 no 0.083 0 0 1 91 GLU QB 118 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.105 0 0 1 91 GLU QG 71 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.194 0 0 1 92 GLU QB 163 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 GLU QG 162 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 93 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 94 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.018 0 0 1 94 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 94 LYS QE 149 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.128 0 0 1 94 LYS QG 211 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 ARG QB 161 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 95 ARG QD 44 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.103 0 0 1 95 ARG QG 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 96 LYS QB 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 96 LYS QD 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 LYS QE 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 97 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 98 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 98 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 100 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 100 GLN QE 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 100 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 102 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.064 0 0 1 103 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0 1 103 GLU QG 60 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.222 0 0 1 104 VAL QG 7 no 100.0 99.7 1.712 1.718 0.006 46 11 no 0.308 0 0 1 105 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 105 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.048 0 0 1 105 ARG QG 192 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 106 LYS QB 141 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 106 LYS QD 114 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0 1 106 LYS QE 80 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.125 0 0 1 106 LYS QG 99 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.115 0 0 1 107 VAL QG 9 no 100.0 100.0 6.371 6.372 0.000 43 4 no 0.061 0 0 1 109 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 110 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 111 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 111 GLU QG 156 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.132 0 0 1 112 GLU QB 208 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 112 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 114 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 114 LEU QD 13 no 100.0 100.0 14.435 14.437 0.001 40 13 no 0.112 0 0 1 115 LYS QD 207 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 115 LYS QE 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 115 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 116 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 117 VAL QG 10 no 100.0 100.0 14.033 14.035 0.002 42 5 no 0.182 0 0 1 118 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 118 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 118 ARG QG 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 119 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 120 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 121 MET QB 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 121 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 122 GLN QB 140 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 122 GLN QE 198 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 122 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 123 LYS QB 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 123 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 123 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 123 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 125 GLY QA 206 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 126 SER QB 205 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 127 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 127 LEU QD 11 no 100.0 99.9 0.293 0.293 0.000 42 14 no 0.044 0 0 1 128 GLU QB 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 128 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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