| Chain sequence(s) |
A: MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDAALYEEVEYYYQRALGIYQTKLGPDDPNVAKTKNNLASCYLKQGKFKQAETLYKEILTRAHEREFG
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| Dynamic mode | No |
| Automated mutations | Yes |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] FoldX: Starting FoldX energy minimalization (00:00:00)
[INFO] Analysis: Starting Aggrescan3D on folded.pdb (00:07:16)
[INFO] Auto_mut: Residue number 342 from chain A and a score of 1.064 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 213 from chain A and a score of 0.834 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 341 from chain A and a score of 0.458 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 212 from chain A and a score of 0.330 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 211 from chain A and a score of 0.198 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 231 from chain A and a score of 0.184 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 339 from chain A and a score of 0.061 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 3 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 8 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 10 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 12 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 17 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 20 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 21 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 24 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 25 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 28 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 44 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 48 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 52 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 58 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 59 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 60 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 61 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 62 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 65 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 68 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 69 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 71 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 76 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 77 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 80 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 82 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 86 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 90 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 94 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 95 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 97 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 98 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 105 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 106 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 107 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 108 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 109 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 110 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 111 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 113 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 114 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 115 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 116 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 117 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 119 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 123 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 130 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 133 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 137 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 140 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 147 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 148 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 150 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 152 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 155 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 157 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 158 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 159 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 160 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 161 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 162 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 163 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 164 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 167 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 169 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 170 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 183 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 184 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 188 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 189 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 192 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 193 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 196 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 199 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 200 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 204 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 205 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 209 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 214 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 217 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 218 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 223 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 224 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 225 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 226 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 227 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 228 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 229 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 232 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 233 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 236 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 244 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 245 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 248 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 249 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 251 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 256 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 258 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 259 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 260 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 262 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 263 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 264 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 265 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 266 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 267 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 268 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 271 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 273 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 277 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 280 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 281 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 285 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 286 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 290 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 291 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 294 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 301 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 302 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 303 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 304 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 305 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 308 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 309 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 320 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 321 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 322 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 324 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 325 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 332 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 333 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 334 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 337 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 340 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 343 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 344 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 347 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 348 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 350 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 351 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 352 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 361 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 362 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 230 from chain A and a score of -0.022 omitted from
automated muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 346 from chain A and a score of -0.057 omitted from
automated muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 338 from chain A and a score of -0.063 omitted from
automated muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 156 from chain A and a score of -0.092 omitted from
automated muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Residue number 405 from chain A and a score of -0.098 (phenylalanine)
selected for automated muatation (00:07:18)
[INFO] Auto_mut: Residue number 149 from chain A and a score of -0.135 omitted from
automated muatation (excluded by the user). (00:07:18)
[INFO] Auto_mut: Mutating residue number 405 from chain A (phenylalanine) into lysine (00:07:18)
[INFO] Auto_mut: Mutating residue number 405 from chain A (phenylalanine) into glutamic acid
Mutating residue number 405 from chain A (phenylalanine) into glutamic acid (00:07:18)
[INFO] Auto_mut: Mutating residue number 405 from chain A (phenylalanine) into aspartic acid
Mutating residue number 405 from chain A (phenylalanine) into aspartic acid (00:07:18)
[INFO] Auto_mut: Mutating residue number 405 from chain A (phenylalanine) into arginine (00:10:56)
[INFO] Auto_mut: Effect of mutation residue number 405 from chain A (phenylalanine) into
glutamic acid: Energy difference: 0.2114 kcal/mol, Difference in average
score from the base case: -0.0206 (00:14:25)
[INFO] Auto_mut: Effect of mutation residue number 405 from chain A (phenylalanine) into
lysine: Energy difference: -0.6405 kcal/mol, Difference in average score
from the base case: -0.0194 (00:14:25)
[INFO] Auto_mut: Effect of mutation residue number 405 from chain A (phenylalanine) into
aspartic acid: Energy difference: -0.1977 kcal/mol, Difference in average
score from the base case: -0.0159 (00:14:25)
[INFO] Auto_mut: Effect of mutation residue number 405 from chain A (phenylalanine) into
arginine: Energy difference: -0.5800 kcal/mol, Difference in average score
from the base case: -0.0251 (00:14:25)
[INFO] Main: Simulation completed successfully. (00:14:26)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | -0.4619 | |
| 2 | K | A | -2.0484 | |
| 3 | I | A | 0.0000 | |
| 4 | E | A | -3.2173 | |
| 5 | E | A | -3.1839 | |
| 6 | G | A | -2.2182 | |
| 7 | K | A | -2.1518 | |
| 8 | L | A | 0.0000 | |
| 9 | V | A | -0.2563 | |
| 10 | I | A | 0.0000 | |
| 11 | W | A | -0.3112 | |
| 12 | I | A | 0.0000 | |
| 13 | N | A | -1.8864 | |
| 14 | G | A | -2.2134 | |
| 15 | D | A | -2.2896 | |
| 16 | K | A | -1.8621 | |
| 17 | G | A | 0.0000 | |
| 18 | Y | A | -1.4725 | |
| 19 | N | A | -2.0004 | |
| 20 | G | A | 0.0000 | |
| 21 | L | A | 0.0000 | |
| 22 | A | A | -1.8034 | |
| 23 | E | A | -3.0485 | |
| 24 | V | A | 0.0000 | |
| 25 | G | A | 0.0000 | |
| 26 | K | A | -4.0771 | |
| 27 | K | A | -3.7278 | |
| 28 | F | A | 0.0000 | |
| 29 | E | A | -3.8048 | |
| 30 | K | A | -3.9011 | |
| 31 | D | A | -3.0591 | |
| 32 | T | A | -2.0862 | |
| 33 | G | A | -2.2851 | |
| 34 | I | A | -2.1854 | |
| 35 | K | A | -2.4728 | |
| 36 | V | A | -1.4387 | |
| 37 | T | A | -0.5936 | |
| 38 | V | A | -0.4904 | |
| 39 | E | A | -1.3457 | |
| 40 | H | A | -2.0687 | |
| 41 | P | A | -2.0508 | |
| 42 | D | A | -3.2949 | |
| 43 | K | A | -3.4626 | |
| 44 | L | A | 0.0000 | |
| 45 | E | A | -2.4694 | |
| 46 | E | A | -3.3988 | |
| 47 | K | A | -2.7235 | |
| 48 | F | A | 0.0000 | |
| 49 | P | A | -1.5547 | |
| 50 | Q | A | -1.7706 | |
| 51 | V | A | -0.9635 | |
| 52 | A | A | 0.0000 | |
| 53 | A | A | -0.4685 | |
| 54 | T | A | -0.4709 | |
| 55 | G | A | -0.5311 | |
| 56 | D | A | -1.1992 | |
| 57 | G | A | -0.8756 | |
| 58 | P | A | 0.0000 | |
| 59 | D | A | 0.0000 | |
| 60 | I | A | 0.0000 | |
| 61 | I | A | 0.0000 | |
| 62 | F | A | 0.0000 | |
| 63 | W | A | -0.3040 | |
| 64 | A | A | -0.5567 | |
| 65 | H | A | 0.0000 | |
| 66 | D | A | -1.2627 | |
| 67 | R | A | -2.0300 | |
| 68 | F | A | 0.0000 | |
| 69 | G | A | 0.0000 | |
| 70 | G | A | -1.3501 | |
| 71 | Y | A | 0.0000 | |
| 72 | A | A | -1.6116 | |
| 73 | Q | A | -1.6342 | |
| 74 | S | A | -1.0573 | |
| 75 | G | A | -1.1520 | |
| 76 | L | A | 0.0000 | |
| 77 | L | A | 0.0000 | |
| 78 | A | A | -1.1443 | |
| 79 | E | A | -2.2019 | |
| 80 | I | A | 0.0000 | |
| 81 | T | A | -1.4114 | |
| 82 | P | A | 0.0000 | |
| 83 | D | A | -2.9372 | |
| 84 | K | A | -3.2693 | |
| 85 | A | A | -2.2238 | |
| 86 | F | A | 0.0000 | |
| 87 | Q | A | -2.5864 | |
| 88 | D | A | -3.1293 | |
| 89 | K | A | -2.2799 | |
| 90 | L | A | 0.0000 | |
| 91 | Y | A | -0.8258 | |
| 92 | P | A | -0.8996 | |
| 93 | F | A | -0.5723 | |
| 94 | T | A | 0.0000 | |
| 95 | W | A | 0.0000 | |
| 96 | D | A | -1.4819 | |
| 97 | A | A | 0.0000 | |
| 98 | V | A | 0.0000 | |
| 99 | R | A | -2.1391 | |
| 100 | Y | A | -1.9291 | |
| 101 | N | A | -2.1224 | |
| 102 | G | A | -1.9949 | |
| 103 | K | A | -2.4142 | |
| 104 | L | A | -1.6373 | |
| 105 | I | A | 0.0000 | |
| 106 | A | A | 0.0000 | |
| 107 | Y | A | 0.0000 | |
| 108 | P | A | 0.0000 | |
| 109 | I | A | 0.0000 | |
| 110 | A | A | 0.0000 | |
| 111 | V | A | 0.0000 | |
| 112 | E | A | -0.6701 | |
| 113 | A | A | 0.0000 | |
| 114 | L | A | 0.0000 | |
| 115 | S | A | 0.0000 | |
| 116 | L | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | -0.5374 | |
| 119 | N | A | 0.0000 | |
| 120 | K | A | -2.0809 | |
| 121 | D | A | -2.3594 | |
| 122 | L | A | -1.4558 | |
| 123 | L | A | 0.0000 | |
| 124 | P | A | -1.5539 | |
| 125 | N | A | -1.9184 | |
| 126 | P | A | -1.1704 | |
| 127 | P | A | -1.3875 | |
| 128 | K | A | -2.1125 | |
| 129 | T | A | -1.7890 | |
| 130 | W | A | 0.0000 | |
| 131 | E | A | -1.6926 | |
| 132 | E | A | -1.2998 | |
| 133 | I | A | 0.0000 | |
| 134 | P | A | -1.4466 | |
| 135 | A | A | -1.1969 | |
| 136 | L | A | -1.3572 | |
| 137 | D | A | 0.0000 | |
| 138 | K | A | -3.3189 | |
| 139 | E | A | -3.3270 | |
| 140 | L | A | 0.0000 | |
| 141 | K | A | -3.0061 | |
| 142 | A | A | -2.4452 | |
| 143 | K | A | -2.9289 | |
| 144 | G | A | -2.5528 | |
| 145 | K | A | -2.5778 | |
| 146 | S | A | -1.7503 | |
| 147 | A | A | 0.0000 | |
| 148 | L | A | 0.0000 | |
| 149 | M | A | -0.1352 | |
| 150 | F | A | 0.0000 | |
| 151 | N | A | -0.6051 | |
| 152 | L | A | 0.0000 | |
| 153 | Q | A | -1.1456 | |
| 154 | E | A | -0.5265 | |
| 155 | P | A | 0.0000 | |
| 156 | Y | A | -0.0916 | |
| 157 | F | A | 0.0000 | |
| 158 | T | A | 0.0000 | |
| 159 | W | A | 0.0000 | |
| 160 | P | A | 0.0000 | |
| 161 | L | A | 0.0000 | |
| 162 | I | A | 0.0000 | |
| 163 | A | A | 0.0000 | |
| 164 | A | A | 0.0000 | |
| 165 | D | A | -1.6867 | |
| 166 | G | A | -0.8330 | |
| 167 | G | A | 0.0000 | |
| 168 | Y | A | -0.2934 | |
| 169 | A | A | 0.0000 | |
| 170 | F | A | 0.0000 | |
| 171 | K | A | -1.5520 | |
| 172 | Y | A | -1.5959 | |
| 173 | E | A | -2.8978 | |
| 174 | N | A | -2.6351 | |
| 175 | G | A | -2.5402 | |
| 176 | K | A | -2.7370 | |
| 177 | Y | A | -1.7032 | |
| 178 | D | A | -2.0587 | |
| 179 | I | A | -0.8108 | |
| 180 | K | A | -1.3882 | |
| 181 | D | A | -1.3557 | |
| 182 | V | A | -0.5911 | |
| 183 | G | A | 0.0000 | |
| 184 | V | A | 0.0000 | |
| 185 | D | A | -0.6056 | |
| 186 | N | A | -0.6576 | |
| 187 | A | A | -0.5362 | |
| 188 | G | A | 0.0000 | |
| 189 | A | A | 0.0000 | |
| 190 | K | A | -0.6553 | |
| 191 | A | A | -0.4642 | |
| 192 | G | A | 0.0000 | |
| 193 | L | A | 0.0000 | |
| 194 | T | A | -0.2824 | |
| 195 | F | A | -0.4018 | |
| 196 | L | A | 0.0000 | |
| 197 | V | A | -1.0881 | |
| 198 | D | A | -2.0424 | |
| 199 | L | A | 0.0000 | |
| 200 | I | A | 0.0000 | |
| 201 | K | A | -3.2028 | |
| 202 | N | A | -2.8069 | |
| 203 | K | A | -3.2321 | |
| 204 | H | A | 0.0000 | |
| 205 | M | A | 0.0000 | |
| 206 | N | A | -2.5912 | |
| 207 | A | A | -2.0113 | |
| 208 | D | A | -2.2197 | |
| 209 | T | A | 0.0000 | |
| 210 | D | A | -0.8496 | |
| 211 | Y | A | 0.1984 | |
| 212 | S | A | 0.3298 | |
| 213 | I | A | 0.8340 | |
| 214 | A | A | 0.0000 | |
| 215 | E | A | -0.4201 | |
| 216 | A | A | -0.6154 | |
| 217 | A | A | 0.0000 | |
| 218 | F | A | 0.0000 | |
| 219 | N | A | -2.1217 | |
| 220 | K | A | -2.5717 | |
| 221 | G | A | -2.2464 | |
| 222 | E | A | -2.4702 | |
| 223 | T | A | 0.0000 | |
| 224 | A | A | 0.0000 | |
| 225 | M | A | 0.0000 | |
| 226 | T | A | 0.0000 | |
| 227 | I | A | 0.0000 | |
| 228 | N | A | 0.0000 | |
| 229 | G | A | 0.0000 | |
| 230 | P | A | -0.0223 | |
| 231 | W | A | 0.1845 | |
| 232 | A | A | 0.0000 | |
| 233 | W | A | 0.0000 | |
| 234 | S | A | -1.1068 | |
| 235 | N | A | -1.9017 | |
| 236 | I | A | 0.0000 | |
| 237 | D | A | -2.3133 | |
| 238 | T | A | -1.6659 | |
| 239 | S | A | -2.0783 | |
| 240 | K | A | -2.6659 | |
| 241 | V | A | -2.2009 | |
| 242 | N | A | -2.0755 | |
| 243 | Y | A | -1.2609 | |
| 244 | G | A | 0.0000 | |
| 245 | V | A | 0.0000 | |
| 246 | T | A | -0.2348 | |
| 247 | V | A | -0.2191 | |
| 248 | L | A | 0.0000 | |
| 249 | P | A | 0.0000 | |
| 250 | T | A | -1.4619 | |
| 251 | F | A | 0.0000 | |
| 252 | K | A | -2.4765 | |
| 253 | G | A | -2.0229 | |
| 254 | Q | A | -1.8259 | |
| 255 | P | A | -1.2655 | |
| 256 | S | A | 0.0000 | |
| 257 | K | A | -1.1121 | |
| 258 | P | A | 0.0000 | |
| 259 | F | A | 0.0000 | |
| 260 | V | A | 0.0000 | |
| 261 | G | A | -0.4345 | |
| 262 | V | A | 0.0000 | |
| 263 | L | A | 0.0000 | |
| 264 | S | A | 0.0000 | |
| 265 | A | A | 0.0000 | |
| 266 | G | A | 0.0000 | |
| 267 | I | A | 0.0000 | |
| 268 | N | A | 0.0000 | |
| 269 | A | A | -0.5177 | |
| 270 | A | A | -0.3034 | |
| 271 | S | A | 0.0000 | |
| 272 | P | A | -1.5035 | |
| 273 | N | A | 0.0000 | |
| 274 | K | A | -1.8155 | |
| 275 | E | A | -2.4264 | |
| 276 | L | A | -1.6428 | |
| 277 | A | A | 0.0000 | |
| 278 | K | A | -2.0684 | |
| 279 | E | A | -2.0989 | |
| 280 | F | A | 0.0000 | |
| 281 | L | A | 0.0000 | |
| 282 | E | A | -1.3056 | |
| 283 | N | A | -1.7033 | |
| 284 | Y | A | -1.4118 | |
| 285 | L | A | 0.0000 | |
| 286 | L | A | 0.0000 | |
| 287 | T | A | -1.6982 | |
| 288 | D | A | -2.3996 | |
| 289 | E | A | -2.6043 | |
| 290 | G | A | 0.0000 | |
| 291 | L | A | 0.0000 | |
| 292 | E | A | -2.5194 | |
| 293 | A | A | -2.4213 | |
| 294 | V | A | 0.0000 | |
| 295 | N | A | -2.0230 | |
| 296 | K | A | -2.6963 | |
| 297 | D | A | -2.4378 | |
| 298 | K | A | -2.1475 | |
| 299 | P | A | -1.2084 | |
| 300 | L | A | -0.6763 | |
| 301 | G | A | 0.0000 | |
| 302 | A | A | 0.0000 | |
| 303 | V | A | 0.0000 | |
| 304 | A | A | 0.0000 | |
| 305 | L | A | 0.0000 | |
| 306 | K | A | -1.8612 | |
| 307 | S | A | -1.7588 | |
| 308 | Y | A | 0.0000 | |
| 309 | E | A | 0.0000 | |
| 310 | E | A | -3.1957 | |
| 311 | E | A | -3.3780 | |
| 312 | L | A | -2.1542 | |
| 313 | A | A | -2.1098 | |
| 314 | K | A | -2.8167 | |
| 315 | D | A | -1.8339 | |
| 316 | P | A | -1.0539 | |
| 317 | R | A | -0.9146 | |
| 318 | I | A | -0.9294 | |
| 319 | A | A | -1.0805 | |
| 320 | A | A | 0.0000 | |
| 321 | T | A | 0.0000 | |
| 322 | M | A | 0.0000 | |
| 323 | E | A | -1.8149 | |
| 324 | N | A | 0.0000 | |
| 325 | A | A | 0.0000 | |
| 326 | Q | A | -2.0547 | |
| 327 | K | A | -1.9300 | |
| 328 | G | A | -1.4393 | |
| 329 | E | A | -1.0547 | |
| 330 | I | A | -0.5285 | |
| 331 | M | A | -0.2250 | |
| 332 | P | A | 0.0000 | |
| 333 | N | A | 0.0000 | |
| 334 | I | A | 0.0000 | |
| 335 | P | A | -0.9979 | |
| 336 | Q | A | -0.4502 | |
| 337 | M | A | 0.0000 | |
| 338 | S | A | -0.0626 | |
| 339 | A | A | 0.0612 | |
| 340 | F | A | 0.0000 | |
| 341 | W | A | 0.4583 | |
| 342 | Y | A | 1.0642 | |
| 343 | A | A | 0.0000 | |
| 344 | V | A | 0.0000 | |
| 345 | R | A | -0.2589 | |
| 346 | T | A | -0.0568 | |
| 347 | A | A | 0.0000 | |
| 348 | V | A | 0.0000 | |
| 349 | I | A | -0.4867 | |
| 350 | N | A | 0.0000 | |
| 351 | A | A | 0.0000 | |
| 352 | A | A | 0.0000 | |
| 353 | S | A | -1.5411 | |
| 354 | G | A | -1.6413 | |
| 355 | R | A | -2.1841 | |
| 356 | Q | A | -1.4577 | |
| 357 | T | A | -0.9069 | |
| 358 | V | A | -0.6490 | |
| 359 | D | A | -1.4752 | |
| 360 | A | A | -1.2599 | |
| 361 | A | A | 0.0000 | |
| 362 | L | A | 0.0000 | |
| 363 | Y | A | -1.1285 | |
| 364 | E | A | -1.2789 | |
| 365 | E | A | 0.0000 | |
| 366 | V | A | 0.0000 | |
| 367 | E | A | -0.8024 | |
| 368 | Y | A | -0.5203 | |
| 369 | Y | A | -0.6511 | |
| 370 | Y | A | -0.9231 | |
| 371 | Q | A | -1.3471 | |
| 372 | R | A | -1.8234 | |
| 373 | A | A | 0.0000 | |
| 374 | L | A | -0.9039 | |
| 375 | G | A | -1.0907 | |
| 376 | I | A | -0.2497 | |
| 377 | Y | A | -0.6039 | |
| 378 | Q | A | -0.9332 | |
| 379 | T | A | -0.6953 | |
| 380 | K | A | -1.2506 | |
| 381 | L | A | -0.2127 | |
| 382 | G | A | -0.8206 | |
| 383 | P | A | -1.3047 | |
| 384 | D | A | -1.7654 | |
| 385 | D | A | -1.3264 | |
| 386 | P | A | -1.1558 | |
| 387 | N | A | -1.3238 | |
| 388 | V | A | 0.0000 | |
| 389 | A | A | -1.5187 | |
| 390 | K | A | -2.0925 | |
| 391 | T | A | 0.0000 | |
| 392 | K | A | -1.1523 | |
| 393 | N | A | -1.2328 | |
| 394 | N | A | -1.0140 | |
| 395 | L | A | 0.0000 | |
| 396 | A | A | 0.0000 | |
| 397 | S | A | -0.5601 | |
| 398 | C | A | 0.0000 | |
| 399 | Y | A | 0.0000 | |
| 400 | L | A | -0.5658 | |
| 401 | K | A | -1.5442 | |
| 402 | Q | A | -1.2912 | |
| 403 | G | A | -0.8549 | |
| 404 | K | A | -1.0589 | |
| 405 | F | A | -0.0976 | |
| 406 | K | A | -1.8460 | |
| 407 | Q | A | -1.4734 | |
| 408 | A | A | 0.0000 | |
| 409 | E | A | -2.5547 | |
| 410 | T | A | -2.0535 | |
| 411 | L | A | -1.6097 | |
| 412 | Y | A | -1.4078 | |
| 413 | K | A | -2.3018 | |
| 414 | E | A | -2.2878 | |
| 415 | I | A | -1.3238 | |
| 416 | L | A | -0.4785 | |
| 417 | T | A | -1.7580 | |
| 418 | R | A | -3.0556 | |
| 419 | A | A | -2.3527 | |
| 420 | H | A | -2.5636 | |
| 421 | E | A | -3.1816 | |
| 422 | R | A | -3.6497 | |
| 423 | E | A | -2.8272 | |
| 424 | F | A | -0.4547 | |
| 425 | G | A | -1.4640 |
Automated mutations analysis
In the automated mutations mode, the server selects aggregation prone resides
and each selected residue is mutated to glutamic acid, lysine, aspartic acid and arginine.
The table below shows 2 best scored mutants for each mutated residue. Protein variants
are ordered according to the mutation effect they had on protein stability
(energetic effect) together with the difference in the average per-residue aggregation score
between the wild type and the mutant (in the table green values indicate a positive change,
grey are neutral, and orange/red mean destabilizing or more aggregation prone mutants).
Summary for all the mutants can be found in this
CSV file.
Mutant |
Energetic effect |
Score comparison |
|||
| FR405A | -0.58 | -0.0251 | View | CSV | PDB |
| FK405A | -0.6405 | -0.0194 | View | CSV | PDB |
ALA alanine
ARG arginine
ASN asparagine
ASP aspartic acid
CYS cysteine
GLN glutamine
GLU glutamic acid
GLY glycine
HIS histidine
ILE isoleucine
LEU leucine
LYS lysine
MET methionine
PHE phenylalanine
PRO proline
SER serine
THR threonine
TRP tryptophan
TYR tyrosine
VAL valine