| Chain sequence(s) | MDTRKRSIRILMFPWLAHGHISAFLELAKSLAKRNFVIYICSSQVNLNSISKNMSSKDSISVKLVELHIPTTILPPPYHTTNGLPPHLMSTLKRALDSARPAFSTLLQTLKPDLVLYDFLQSWASEEAESQNIPAMVFLSTGAAAISFIMYHWFETRPEEYPFPAIYFREHEYDNFCRFKSSDSGTSDQLRVSDCVKRSHDLVLIKTFRELEGQYVDFLSDLTRKRFVPVGPLVQEVGCDMENEGNDIIEWLDGKDRRSTVFSSFGSEYFLSANEIEEIAYGLELSGLNFIWVVRFPHGDEKIKIEEKLPEGFLERVEGRGLVVEGWAQQRRILSHPSVGGFLSHCGWSSVMEGVYSGVPIIAVPMHLDQPFNARLVEAVGFGEEVVRSRQGNLDRGEVARVVKKLVMGKSGEGLRRRVEELSEKMREKGEEEIDSLVEELVTVVRRRERSNLKSENSMKKLNVMDDGE input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| Dynamic mode | No |
| Automated mutations | No |
| 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] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:09:26)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/8fd14c3fd5000b/tmp/folded.pdb (00:09:26)
[INFO] Main: Simulation completed successfully. (00:17:38)
|
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 | -0.0682 | |
| 2 | D | A | -2.0861 | |
| 3 | T | A | -2.3003 | |
| 4 | R | A | -3.5008 | |
| 5 | K | A | -3.7206 | |
| 6 | R | A | -3.0051 | |
| 7 | S | A | -1.8911 | |
| 8 | I | A | 0.0000 | |
| 9 | R | A | -0.8737 | |
| 10 | I | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | H | A | -0.7992 | |
| 19 | G | A | -0.6592 | |
| 20 | H | A | -0.3953 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.5449 | |
| 23 | A | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | E | A | -0.6668 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -1.2622 | |
| 30 | S | A | -1.4122 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -1.1820 | |
| 33 | K | A | -2.2743 | |
| 34 | R | A | -1.9417 | |
| 35 | N | A | -2.2759 | |
| 36 | F | A | 0.0000 | |
| 37 | V | A | -0.3254 | |
| 38 | I | A | 0.0000 | |
| 39 | Y | A | -0.0370 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | Q | A | -1.6297 | |
| 45 | V | A | -0.6353 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | N | A | -1.9164 | |
| 49 | S | A | -1.5103 | |
| 50 | I | A | 0.0000 | |
| 51 | S | A | -1.8329 | |
| 52 | K | A | -2.6269 | |
| 53 | N | A | -2.3023 | |
| 54 | M | A | -1.7438 | |
| 55 | S | A | -1.4914 | |
| 56 | S | A | -0.9601 | |
| 57 | K | A | -1.4196 | |
| 58 | D | A | -1.1724 | |
| 59 | S | A | -0.1203 | |
| 60 | I | A | 1.1569 | |
| 61 | S | A | -0.1060 | |
| 62 | V | A | 0.0000 | |
| 63 | K | A | -0.1937 | |
| 64 | L | A | -0.3806 | |
| 65 | V | A | -0.4983 | |
| 66 | E | A | -1.4596 | |
| 67 | L | A | 0.0000 | |
| 68 | H | A | -1.5682 | |
| 69 | I | A | 0.0000 | |
| 70 | P | A | -0.3401 | |
| 71 | T | A | -0.1198 | |
| 72 | T | A | 0.1765 | |
| 73 | I | A | 0.4413 | |
| 74 | L | A | 0.0000 | |
| 75 | P | A | -0.0447 | |
| 76 | P | A | -0.3150 | |
| 77 | P | A | -0.2200 | |
| 78 | Y | A | 0.3517 | |
| 79 | H | A | 0.0000 | |
| 80 | T | A | 0.0000 | |
| 81 | T | A | -0.3911 | |
| 82 | N | A | -0.8929 | |
| 83 | G | A | -0.8844 | |
| 84 | L | A | -0.4371 | |
| 85 | P | A | -0.3978 | |
| 86 | P | A | -0.6092 | |
| 87 | H | A | -0.8973 | |
| 88 | L | A | -0.1435 | |
| 89 | M | A | -0.2187 | |
| 90 | S | A | -0.8323 | |
| 91 | T | A | -0.4277 | |
| 92 | L | A | 0.0000 | |
| 93 | K | A | 0.0000 | |
| 94 | R | A | -1.2306 | |
| 95 | A | A | 0.0000 | |
| 96 | L | A | 0.0000 | |
| 97 | D | A | -1.0930 | |
| 98 | S | A | -0.8298 | |
| 99 | A | A | 0.0000 | |
| 100 | R | A | -1.1393 | |
| 101 | P | A | -0.7720 | |
| 102 | A | A | -0.7070 | |
| 103 | F | A | 0.0000 | |
| 104 | S | A | -0.8152 | |
| 105 | T | A | -0.7677 | |
| 106 | L | A | -0.8184 | |
| 107 | L | A | 0.0000 | |
| 108 | Q | A | -1.7932 | |
| 109 | T | A | -1.0154 | |
| 110 | L | A | -0.9426 | |
| 111 | K | A | -2.1056 | |
| 112 | P | A | 0.0000 | |
| 113 | D | A | 0.0000 | |
| 114 | L | A | 0.0000 | |
| 115 | V | A | 0.0000 | |
| 116 | L | A | 0.0000 | |
| 117 | Y | A | 0.0000 | |
| 118 | D | A | 0.0000 | |
| 119 | F | A | 0.0143 | |
| 120 | L | A | 0.0000 | |
| 121 | Q | A | 0.0000 | |
| 122 | S | A | -0.7107 | |
| 123 | W | A | 0.0000 | |
| 124 | A | A | 0.0000 | |
| 125 | S | A | 0.0000 | |
| 126 | E | A | -1.9933 | |
| 127 | E | A | -1.8057 | |
| 128 | A | A | 0.0000 | |
| 129 | E | A | -3.0306 | |
| 130 | S | A | -1.9764 | |
| 131 | Q | A | -2.3278 | |
| 132 | N | A | -2.4752 | |
| 133 | I | A | 0.0000 | |
| 134 | P | A | 0.0000 | |
| 135 | A | A | 0.0000 | |
| 136 | M | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | F | A | 0.0000 | |
| 139 | L | A | 0.0000 | |
| 140 | S | A | 0.0000 | |
| 141 | T | A | 0.0000 | |
| 142 | G | A | 0.0000 | |
| 143 | A | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | I | A | 0.0000 | |
| 147 | S | A | 0.0000 | |
| 148 | F | A | 0.0000 | |
| 149 | I | A | 0.0721 | |
| 150 | M | A | 0.0000 | |
| 151 | Y | A | 0.0000 | |
| 152 | H | A | -0.8951 | |
| 153 | W | A | 0.0121 | |
| 154 | F | A | 0.0904 | |
| 155 | E | A | -0.9339 | |
| 156 | T | A | -1.2254 | |
| 157 | R | A | -2.4220 | |
| 158 | P | A | -2.1679 | |
| 159 | E | A | -3.2276 | |
| 160 | E | A | -3.0675 | |
| 161 | Y | A | 0.0000 | |
| 162 | P | A | -0.8637 | |
| 163 | F | A | -0.1773 | |
| 164 | P | A | -0.2385 | |
| 165 | A | A | 0.0687 | |
| 166 | I | A | 0.0000 | |
| 167 | Y | A | 0.5515 | |
| 168 | F | A | -0.0792 | |
| 169 | R | A | -1.2579 | |
| 170 | E | A | -2.7933 | |
| 171 | H | A | -2.5955 | |
| 172 | E | A | -1.2678 | |
| 173 | Y | A | -0.9756 | |
| 174 | D | A | -2.3917 | |
| 175 | N | A | -1.8343 | |
| 176 | F | A | -0.5534 | |
| 177 | C | A | -1.1917 | |
| 178 | R | A | -2.0844 | |
| 179 | F | A | -0.4760 | |
| 180 | K | A | -1.8900 | |
| 181 | S | A | -1.4605 | |
| 182 | S | A | -1.6699 | |
| 183 | D | A | -2.2841 | |
| 184 | S | A | 0.0000 | |
| 185 | G | A | -1.2472 | |
| 186 | T | A | -0.6126 | |
| 187 | S | A | -0.7790 | |
| 188 | D | A | -0.5375 | |
| 189 | Q | A | -0.3329 | |
| 190 | L | A | 0.5857 | |
| 191 | R | A | 0.0000 | |
| 192 | V | A | 0.0000 | |
| 193 | S | A | -0.6773 | |
| 194 | D | A | -1.6088 | |
| 195 | C | A | 0.0000 | |
| 196 | V | A | 0.0000 | |
| 197 | K | A | -2.9628 | |
| 198 | R | A | -2.4752 | |
| 199 | S | A | 0.0000 | |
| 200 | H | A | -2.2154 | |
| 201 | D | A | -3.1151 | |
| 202 | L | A | 0.0000 | |
| 203 | V | A | 0.0000 | |
| 204 | L | A | 0.0000 | |
| 205 | I | A | 0.0000 | |
| 206 | K | A | 0.0000 | |
| 207 | T | A | 0.0000 | |
| 208 | F | A | 0.0000 | |
| 209 | R | A | -1.9342 | |
| 210 | E | A | -1.7738 | |
| 211 | L | A | 0.0000 | |
| 212 | E | A | 0.0000 | |
| 213 | G | A | 0.0000 | |
| 214 | Q | A | -1.8343 | |
| 215 | Y | A | 0.0000 | |
| 216 | V | A | 0.0000 | |
| 217 | D | A | -2.5664 | |
| 218 | F | A | -1.5500 | |
| 219 | L | A | 0.0000 | |
| 220 | S | A | -2.7327 | |
| 221 | D | A | -2.9651 | |
| 222 | L | A | -1.4481 | |
| 223 | T | A | -1.9760 | |
| 224 | R | A | -3.3830 | |
| 225 | K | A | -3.4468 | |
| 226 | R | A | -3.3785 | |
| 227 | F | A | 0.0000 | |
| 228 | V | A | 0.0000 | |
| 229 | P | A | 0.0000 | |
| 230 | V | A | 0.0000 | |
| 231 | G | A | 0.0000 | |
| 232 | P | A | 0.0000 | |
| 233 | L | A | 0.0000 | |
| 234 | V | A | -0.4725 | |
| 235 | Q | A | -1.5121 | |
| 236 | E | A | -1.7932 | |
| 237 | V | A | -0.7438 | |
| 238 | G | A | -0.9342 | |
| 239 | C | A | -0.7705 | |
| 240 | D | A | -2.1362 | |
| 241 | M | A | -2.1273 | |
| 242 | E | A | -2.8494 | |
| 243 | N | A | -3.3340 | |
| 244 | E | A | -3.4280 | |
| 245 | G | A | -2.4925 | |
| 246 | N | A | -2.9878 | |
| 247 | D | A | -3.2096 | |
| 248 | I | A | 0.0000 | |
| 249 | I | A | -2.1378 | |
| 250 | E | A | -3.1778 | |
| 251 | W | A | -1.9820 | |
| 252 | L | A | 0.0000 | |
| 253 | D | A | -3.3699 | |
| 254 | G | A | -2.3676 | |
| 255 | K | A | -2.7170 | |
| 256 | D | A | -3.3691 | |
| 257 | R | A | -3.2993 | |
| 258 | R | A | -1.7048 | |
| 259 | S | A | -1.3060 | |
| 260 | T | A | 0.0000 | |
| 261 | V | A | 0.0000 | |
| 262 | F | A | 0.0000 | |
| 263 | S | A | 0.0000 | |
| 264 | S | A | 0.0000 | |
| 265 | F | A | 0.0000 | |
| 266 | G | A | -0.3401 | |
| 267 | S | A | -0.5270 | |
| 268 | E | A | -0.8286 | |
| 269 | Y | A | -0.0507 | |
| 270 | F | A | 0.3186 | |
| 271 | L | A | -0.0828 | |
| 272 | S | A | -0.4700 | |
| 273 | A | A | -0.9494 | |
| 274 | N | A | -2.1111 | |
| 275 | E | A | -1.6122 | |
| 276 | I | A | 0.0000 | |
| 277 | E | A | -2.0342 | |
| 278 | E | A | -1.9425 | |
| 279 | I | A | 0.0000 | |
| 280 | A | A | 0.0000 | |
| 281 | Y | A | -0.2700 | |
| 282 | G | A | 0.0000 | |
| 283 | L | A | 0.0000 | |
| 284 | E | A | -0.0436 | |
| 285 | L | A | 0.5132 | |
| 286 | S | A | 0.0000 | |
| 287 | G | A | -0.3753 | |
| 288 | L | A | -0.1967 | |
| 289 | N | A | -0.9295 | |
| 290 | F | A | 0.0000 | |
| 291 | I | A | 0.0000 | |
| 292 | W | A | 0.0000 | |
| 293 | V | A | -0.0985 | |
| 294 | V | A | 0.0000 | |
| 295 | R | A | -0.8642 | |
| 296 | F | A | -1.0420 | |
| 297 | P | A | -1.2315 | |
| 298 | H | A | -1.9873 | |
| 299 | G | A | -1.9864 | |
| 300 | D | A | -2.4482 | |
| 301 | E | A | -3.3035 | |
| 302 | K | A | -2.9322 | |
| 303 | I | A | -2.4752 | |
| 304 | K | A | -3.4352 | |
| 305 | I | A | -2.5556 | |
| 306 | E | A | -3.0566 | |
| 307 | E | A | -3.3424 | |
| 308 | K | A | -2.2644 | |
| 309 | L | A | 0.0000 | |
| 310 | P | A | 0.0000 | |
| 311 | E | A | -2.9730 | |
| 312 | G | A | -2.1188 | |
| 313 | F | A | 0.0000 | |
| 314 | L | A | -1.9808 | |
| 315 | E | A | -3.1971 | |
| 316 | R | A | -2.8749 | |
| 317 | V | A | 0.0000 | |
| 318 | E | A | -2.9899 | |
| 319 | G | A | -1.8067 | |
| 320 | R | A | -1.3308 | |
| 321 | G | A | -1.0097 | |
| 322 | L | A | -0.0694 | |
| 323 | V | A | 0.2483 | |
| 324 | V | A | -0.2340 | |
| 325 | E | A | -1.6097 | |
| 326 | G | A | -0.5612 | |
| 327 | W | A | 0.4012 | |
| 328 | A | A | -0.1576 | |
| 329 | Q | A | -0.3475 | |
| 330 | Q | A | -0.2616 | |
| 331 | R | A | -0.6870 | |
| 332 | R | A | -0.5739 | |
| 333 | I | A | 0.0000 | |
| 334 | L | A | 0.0000 | |
| 335 | S | A | -0.2942 | |
| 336 | H | A | -0.8721 | |
| 337 | P | A | -1.5058 | |
| 338 | S | A | 0.0000 | |
| 339 | V | A | 0.0000 | |
| 340 | G | A | 0.0000 | |
| 341 | G | A | 0.0000 | |
| 342 | F | A | 0.0000 | |
| 343 | L | A | 0.0000 | |
| 344 | S | A | 0.0000 | |
| 345 | H | A | -0.1206 | |
| 346 | C | A | 0.0000 | |
| 347 | G | A | -0.0507 | |
| 348 | W | A | 0.0000 | |
| 349 | S | A | -0.1833 | |
| 350 | S | A | 0.0000 | |
| 351 | V | A | 0.0000 | |
| 352 | M | A | 0.0000 | |
| 353 | E | A | 0.0000 | |
| 354 | G | A | 0.0000 | |
| 355 | V | A | 0.0000 | |
| 356 | Y | A | -0.9898 | |
| 357 | S | A | -0.7301 | |
| 358 | G | A | 0.0000 | |
| 359 | V | A | 0.0000 | |
| 360 | P | A | 0.0000 | |
| 361 | I | A | 0.0000 | |
| 362 | I | A | 0.0000 | |
| 363 | A | A | 0.0000 | |
| 364 | V | A | 0.0000 | |
| 365 | P | A | 0.0000 | |
| 366 | M | A | 0.3311 | |
| 367 | H | A | 0.3878 | |
| 368 | L | A | 1.4000 | |
| 369 | D | A | 0.4629 | |
| 370 | Q | A | 0.0000 | |
| 371 | P | A | 0.0000 | |
| 372 | F | A | 0.0000 | |
| 373 | N | A | 0.0000 | |
| 374 | A | A | 0.0000 | |
| 375 | R | A | 0.0000 | |
| 376 | L | A | 0.0000 | |
| 377 | V | A | 0.0000 | |
| 378 | E | A | -0.8150 | |
| 379 | A | A | -0.3631 | |
| 380 | V | A | 0.0000 | |
| 381 | G | A | -0.8818 | |
| 382 | F | A | 0.0000 | |
| 383 | G | A | 0.0000 | |
| 384 | E | A | -0.3506 | |
| 385 | E | A | 0.0000 | |
| 386 | V | A | 0.0000 | |
| 387 | V | A | 0.0696 | |
| 388 | R | A | -1.3820 | |
| 389 | S | A | -2.0836 | |
| 390 | R | A | -3.1542 | |
| 391 | Q | A | -2.9209 | |
| 392 | G | A | -2.3699 | |
| 393 | N | A | -2.6548 | |
| 394 | L | A | 0.0000 | |
| 395 | D | A | -2.7082 | |
| 396 | R | A | -1.7149 | |
| 397 | G | A | -1.2526 | |
| 398 | E | A | -1.4923 | |
| 399 | V | A | 0.0000 | |
| 400 | A | A | 0.0000 | |
| 401 | R | A | -1.9033 | |
| 402 | V | A | 0.0000 | |
| 403 | V | A | 0.0000 | |
| 404 | K | A | -1.5273 | |
| 405 | K | A | -1.5403 | |
| 406 | L | A | 0.0000 | |
| 407 | V | A | 0.0000 | |
| 408 | M | A | -0.0869 | |
| 409 | G | A | -1.3212 | |
| 410 | K | A | -2.2014 | |
| 411 | S | A | -1.4215 | |
| 412 | G | A | 0.0000 | |
| 413 | E | A | -2.4064 | |
| 414 | G | A | -2.1305 | |
| 415 | L | A | -1.8069 | |
| 416 | R | A | -2.4332 | |
| 417 | R | A | -3.6788 | |
| 418 | R | A | -3.1220 | |
| 419 | V | A | 0.0000 | |
| 420 | E | A | -3.7070 | |
| 421 | E | A | -3.7189 | |
| 422 | L | A | 0.0000 | |
| 423 | S | A | 0.0000 | |
| 424 | E | A | -4.1704 | |
| 425 | K | A | -3.6917 | |
| 426 | M | A | 0.0000 | |
| 427 | R | A | -4.2578 | |
| 428 | E | A | -4.4648 | |
| 429 | K | A | -4.1829 | |
| 430 | G | A | -3.2754 | |
| 431 | E | A | -4.1558 | |
| 432 | E | A | -4.2059 | |
| 433 | E | A | -2.5674 | |
| 434 | I | A | 0.0000 | |
| 435 | D | A | -3.4922 | |
| 436 | S | A | -2.4879 | |
| 437 | L | A | 0.0000 | |
| 438 | V | A | -1.8390 | |
| 439 | E | A | -2.4164 | |
| 440 | E | A | -2.0589 | |
| 441 | L | A | 0.0000 | |
| 442 | V | A | -0.7632 | |
| 443 | T | A | -1.3429 | |
| 444 | V | A | 0.0000 | |
| 445 | V | A | 0.0000 | |
| 446 | R | A | -2.1598 | |
| 447 | R | A | -2.8947 | |
| 448 | R | A | -2.3806 | |
| 449 | E | A | -2.0718 | |
| 450 | R | A | -2.5945 | |
| 451 | S | A | -2.2772 | |
| 452 | N | A | -2.3034 | |
| 453 | L | A | -1.2401 | |
| 454 | K | A | -2.6938 | |
| 455 | S | A | -2.2391 | |
| 456 | E | A | -2.6188 | |
| 457 | N | A | -2.5752 | |
| 458 | S | A | -1.8454 | |
| 459 | M | A | -1.1434 | |
| 460 | K | A | -2.2556 | |
| 461 | K | A | -1.4279 | |
| 462 | L | A | 0.1348 | |
| 463 | N | A | -1.2150 | |
| 464 | V | A | 0.1708 | |
| 465 | M | A | -0.3798 | |
| 466 | D | A | -2.4047 | |
| 467 | D | A | -2.5851 | |
| 468 | G | A | -2.1973 | |
| 469 | E | A | -2.7708 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.8492 | 2.9188 | View | CSV | PDB |
| 4.5 | -0.9299 | 2.9188 | View | CSV | PDB |
| 5.0 | -1.0324 | 2.9188 | View | CSV | PDB |
| 5.5 | -1.1396 | 2.9188 | View | CSV | PDB |
| 6.0 | -1.2329 | 2.9188 | View | CSV | PDB |
| 6.5 | -1.2972 | 2.9188 | View | CSV | PDB |
| 7.0 | -1.3285 | 2.9188 | View | CSV | PDB |
| 7.5 | -1.3349 | 2.9187 | View | CSV | PDB |
| 8.0 | -1.3269 | 2.9184 | View | CSV | PDB |
| 8.5 | -1.3088 | 2.9174 | View | CSV | PDB |
| 9.0 | -1.2801 | 2.9144 | 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