NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
543729 | 2lrh | 18372 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrh save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 230 _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 0.206 _Stereo_assign_list.Total_e_high_states 203.542 _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 2 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0 1 2 LYS QD 35 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.051 0 0 1 2 LYS QE 34 no 100.0 0.0 0.000 0.002 0.002 14 6 no 0.192 0 0 1 2 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.043 0 0 1 3 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 4 LEU QB 197 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 4 LEU QD 10 no 100.0 99.8 12.409 12.430 0.022 39 8 no 0.227 0 0 1 5 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0 1 6 LEU QB 145 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 6 LEU QD 15 no 100.0 100.0 12.407 12.408 0.001 35 5 no 0.115 0 0 1 7 ILE QG 229 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 ASN QB 57 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.081 0 0 1 8 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.031 0 0 1 10 ASN QB 196 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 ASN QD 228 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 11 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0 1 11 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 12 ASP QB 88 no 100.0 0.0 0.000 0.019 0.019 8 0 no 0.317 0 0 1 13 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 13 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 14 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.090 0 0 1 14 LEU QD 12 no 100.0 100.0 10.929 10.931 0.003 37 10 no 0.107 0 0 1 15 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 16 LYS QD 227 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LYS QE 195 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 LYS QG 137 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 17 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 17 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 17 LYS QE 45 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 17 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 18 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 LYS QB 199 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 19 LYS QD 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 LYS QE 43 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.092 0 0 1 19 LYS QG 55 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.142 0 0 1 20 LYS QD 226 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LYS QE 194 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.169 0 0 1 20 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 21 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 21 GLU QG 193 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 VAL QG 13 no 100.0 99.9 2.044 2.045 0.001 36 9 no 0.071 0 0 1 23 GLU QB 192 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.101 0 0 1 23 GLU QG 93 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.102 0 0 1 24 ASN QB 191 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 ASN QD 225 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 25 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 25 GLN QG 26 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 26 GLY QA 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 TYR QB 157 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.053 0 0 1 28 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.050 0 0 1 28 GLN QE 102 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.181 0 0 1 28 GLN QG 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 VAL QG 18 no 100.0 100.0 12.077 12.081 0.004 33 6 no 0.142 0 0 1 30 ARG QB 222 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 30 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 31 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 32 VAL QG 6 no 100.0 99.9 6.860 6.868 0.007 50 12 no 0.160 0 0 1 33 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.061 0 0 1 33 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.021 0 0 1 34 ASP QB 198 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 35 SER QB 156 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.245 0 0 1 36 ASP QB 190 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 GLU QB 33 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.111 0 0 1 37 GLU QG 30 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.117 0 0 1 38 LEU QB 74 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.129 0 0 1 38 LEU QD 4 no 100.0 99.9 11.735 11.745 0.011 52 13 no 0.245 0 0 1 39 LYS QB 189 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.098 0 0 1 39 LYS QD 221 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 LYS QE 188 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 40 LYS QD 155 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.111 0 0 1 40 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 41 GLU QG 144 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.111 0 0 1 42 MET QB 131 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 42 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 43 LYS QE 187 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0 1 43 LYS QG 186 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 LYS QD 185 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 44 LYS QE 184 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 LEU QB 154 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 45 LEU QD 21 no 100.0 99.8 2.576 2.581 0.004 30 8 no 0.232 0 0 1 47 GLU QB 183 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0 1 48 GLU QB 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 GLU QG 182 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.318 0 0 1 49 LYS QB 153 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 49 LYS QE 152 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 49 LYS QG 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ASN QB 181 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 ASN QD 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 PHE QB 180 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.173 0 0 1 52 GLU QB 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0 1 52 GLU QG 151 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.057 0 0 1 53 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 53 LYS QD 179 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 53 LYS QG 42 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.143 0 0 1 54 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.050 0 0 1 55 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 55 LEU QD 19 no 100.0 100.0 15.795 15.797 0.002 32 5 no 0.103 0 0 1 56 ILE QG 127 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 57 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 58 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.006 0 0 1 59 ASN QB 125 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 59 ASN QD 65 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.153 0 0 1 60 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.036 0 0 1 61 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 61 LYS QD 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 LYS QE 105 no 100.0 0.0 0.000 0.003 0.003 8 6 no 0.145 0 0 1 61 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 62 GLN QE 215 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 63 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 63 LEU QD 2 no 100.0 100.0 17.958 17.962 0.003 58 17 no 0.129 0 0 1 64 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 64 LEU QD 11 no 100.0 100.0 14.113 14.118 0.005 39 9 no 0.104 0 0 1 65 LYS QB 178 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 LYS QD 177 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0 1 65 LYS QE 214 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0 1 66 GLU QB 213 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 67 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0 1 67 MET QG 24 no 100.0 0.0 0.000 0.003 0.003 18 6 no 0.166 0 0 1 68 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 68 LEU QD 1 no 100.0 99.9 5.144 5.148 0.005 66 19 no 0.140 0 0 1 69 GLU QB 176 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 GLU QG 175 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 70 LEU QD 22 no 100.0 100.0 4.018 4.019 0.000 24 6 no 0.058 0 0 1 71 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 72 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 73 LYS QB 174 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 73 LYS QD 143 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.180 0 0 1 73 LYS QE 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 LYS QG 211 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 74 LEU QD 17 no 100.0 99.9 11.216 11.223 0.008 34 6 no 0.199 0 0 1 75 GLY QA 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.030 0 0 1 77 LYS QB 173 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 77 LYS QD 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 LYS QE 208 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0 1 77 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 78 VAL QG 9 no 100.0 100.0 7.728 7.728 0.000 40 4 no 0.000 0 0 1 79 PHE QB 207 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0 1 80 LEU QD 7 no 100.0 100.0 14.368 14.369 0.000 47 9 no 0.073 0 0 1 81 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 81 LEU QD 14 no 100.0 100.0 9.473 9.475 0.001 35 4 no 0.099 0 0 1 82 LEU QD 3 no 100.0 99.9 3.557 3.562 0.005 54 12 no 0.207 0 0 1 83 GLN QB 61 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.258 0 0 1 83 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 83 GLN QG 51 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.086 0 0 1 84 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0 1 85 GLN QB 172 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 ASP QB 60 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.112 0 0 1 87 GLU QB 171 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 87 GLU QG 170 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 88 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 89 GLU QG 98 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.112 0 0 1 90 LEU QB 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 90 LEU QD 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0 1 91 GLU QB 168 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 91 GLU QG 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 GLU QB 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 GLU QG 206 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.226 0 0 1 93 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.072 0 0 1 94 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.022 0 0 1 94 LYS QD 142 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 94 LYS QE 230 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.029 0 0 1 94 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.084 0 0 1 95 ARG QB 150 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 95 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 95 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 96 LYS QB 82 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.077 0 0 1 96 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.080 0 0 1 96 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 97 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 10 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 0.018 0 0 1 98 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 100 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 100 GLN QE 96 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.198 0 0 1 100 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 102 TYR QB 141 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.024 0 0 1 103 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 103 GLU QG 165 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 104 VAL QG 8 no 100.0 100.0 6.520 6.521 0.002 46 6 no 0.146 0 0 1 105 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 105 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0 1 105 ARG QG 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 106 LYS QB 140 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 106 LYS QD 205 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 106 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 106 LYS QG 163 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.260 0 0 1 107 VAL QG 5 no 100.0 99.8 9.525 9.541 0.015 50 6 no 0.258 0 0 1 109 ASP QB 90 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.140 0 0 1 110 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.039 0 0 1 111 GLU QB 162 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 111 GLU QG 204 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 95 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 114 LEU QD 20 no 100.0 100.0 3.931 3.931 0.001 32 6 no 0.078 0 0 1 115 LYS QD 161 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 115 LYS QE 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 115 LYS QG 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 116 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 117 VAL QG 16 no 100.0 100.0 8.597 8.597 0.000 34 6 no 0.065 0 0 1 118 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 118 ARG QD 149 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 118 ARG QG 159 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0 1 119 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0 1 119 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 120 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 121 MET QB 202 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 121 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.065 0 0 1 122 GLN QB 148 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 122 GLN QE 147 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 122 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 123 LYS QB 108 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.144 0 0 1 123 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 123 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 125 GLY QA 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 127 LEU QB 146 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 127 LEU QD 47 no 55.0 98.3 0.357 0.363 0.006 11 4 no 0.172 0 0 1 128 GLU QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 128 GLU QG 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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