| Chain sequence(s) |
A: ALHRAADWAKSVFSSAALGDPRRTARLVNVAAQLAKYSGKSITISSEGSKAAQEGAYRFIRNPNVSAEAIRKAGAMQTVKLAQEFPELLAIEDTTSLSYRHQVAEELGKLGSIQDKSRGWWVHSVLLLEATTFRTVGLLHQEWWMRPDDPADADEKESGKWLAAAATSRLRMGSMMSNVIAVCDREADIHAYLQDKLAHNERFVVRSKHPRKDVESGLYLYDHLKNQPELGGYQISIPQKGVVDKRGKRKNRPARKASLSLRSGRITLKQGNITLNAVLAEEINPPKGETPLKWLLLTSEPVESLAQALRVIDIYTHRWRIEEFHKAWKTGAGAERQRMEEPDNLERMVSILSFVAVRLLQLRESFTPQSAETVLTPDECQLLGYLDKGKRKRKEKAGSLQWAYMAIARLGGFMDSKRTGIASWGALWEGWEALQSKLDGFLAAKDLMAQGIKIG
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Mutated residues | LA174A,TA171A |
| Energy difference between WT (input) and mutated protein (by FoldX) | -0.0446609 kcal/mol |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:11)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:11)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:11)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:11)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:12)
[INFO] FoldX: Starting FoldX energy minimization (00:00:12)
[INFO] FoldX: Building mutant model (00:03:56)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:04:10)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/21ef804ce71007d/tmp/folded.pdb (00:04:10)
[INFO] Main: Simulation completed successfully. (00:06:56)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 5 | A | A | 0.2694 | |
| 6 | L | A | 0.7760 | |
| 7 | H | A | -0.9879 | |
| 8 | R | A | -1.4580 | |
| 9 | A | A | -1.5554 | |
| 10 | A | A | -1.9485 | |
| 11 | D | A | -2.5924 | |
| 12 | W | A | 0.0000 | |
| 13 | A | A | 0.0000 | |
| 14 | K | A | -2.5985 | |
| 15 | S | A | -1.4615 | |
| 16 | V | A | -0.9702 | |
| 17 | F | A | 0.0000 | |
| 18 | S | A | -0.9031 | |
| 19 | S | A | -0.6111 | |
| 20 | A | A | 0.0000 | |
| 21 | A | A | -0.5936 | |
| 22 | L | A | 0.0000 | |
| 23 | G | A | -1.1992 | |
| 24 | D | A | -1.5067 | |
| 25 | P | A | -1.6467 | |
| 26 | R | A | -2.4719 | |
| 27 | R | A | -2.0314 | |
| 28 | T | A | -1.5718 | |
| 29 | A | A | -1.7467 | |
| 30 | R | A | -1.9306 | |
| 31 | L | A | 0.0000 | |
| 32 | V | A | 0.0000 | |
| 33 | N | A | -1.4789 | |
| 34 | V | A | 0.0000 | |
| 35 | A | A | 0.0000 | |
| 36 | A | A | -1.4308 | |
| 37 | Q | A | 0.0000 | |
| 38 | L | A | 0.0000 | |
| 39 | A | A | 0.0000 | |
| 40 | K | A | -1.2878 | |
| 41 | Y | A | -0.5102 | |
| 42 | S | A | 0.0000 | |
| 43 | G | A | -0.6496 | |
| 44 | K | A | -0.7095 | |
| 45 | S | A | -0.1216 | |
| 46 | I | A | 0.0000 | |
| 47 | T | A | -0.3093 | |
| 48 | I | A | 0.5923 | |
| 49 | S | A | 0.0000 | |
| 50 | S | A | 0.0000 | |
| 51 | E | A | -1.8802 | |
| 52 | G | A | -1.6076 | |
| 53 | S | A | -1.7845 | |
| 54 | K | A | -2.5622 | |
| 55 | A | A | -1.3913 | |
| 56 | A | A | -1.8374 | |
| 57 | Q | A | -1.8225 | |
| 58 | E | A | -2.2353 | |
| 59 | G | A | 0.0000 | |
| 60 | A | A | 0.0000 | |
| 61 | Y | A | -1.4129 | |
| 62 | R | A | -2.7667 | |
| 63 | F | A | 0.0000 | |
| 64 | I | A | 0.0000 | |
| 65 | R | A | -3.3354 | |
| 66 | N | A | -2.4083 | |
| 67 | P | A | -1.9832 | |
| 68 | N | A | -1.8972 | |
| 69 | V | A | 0.0000 | |
| 70 | S | A | -1.4930 | |
| 71 | A | A | -1.5683 | |
| 72 | E | A | -2.2031 | |
| 73 | A | A | -1.2972 | |
| 74 | I | A | 0.0000 | |
| 75 | R | A | -1.1964 | |
| 76 | K | A | -1.3362 | |
| 77 | A | A | 0.0000 | |
| 78 | G | A | 0.0000 | |
| 79 | A | A | 0.0000 | |
| 80 | M | A | -0.4526 | |
| 81 | Q | A | -0.6151 | |
| 82 | T | A | 0.0000 | |
| 83 | V | A | -1.0697 | |
| 84 | K | A | -2.0629 | |
| 85 | L | A | -1.1740 | |
| 86 | A | A | 0.0000 | |
| 87 | Q | A | -2.4316 | |
| 88 | E | A | -2.4835 | |
| 89 | F | A | -1.1744 | |
| 90 | P | A | -1.0232 | |
| 91 | E | A | -0.8890 | |
| 92 | L | A | 0.0000 | |
| 93 | L | A | 0.0000 | |
| 94 | A | A | 0.0000 | |
| 95 | I | A | 0.0000 | |
| 96 | E | A | 0.0000 | |
| 97 | D | A | -0.5523 | |
| 98 | T | A | -0.4364 | |
| 99 | T | A | -0.3552 | |
| 100 | S | A | 0.0239 | |
| 101 | L | A | 0.0000 | |
| 102 | S | A | -1.0244 | |
| 103 | Y | A | 0.0000 | |
| 104 | R | A | -3.4651 | |
| 105 | H | A | -2.8690 | |
| 106 | Q | A | -3.4802 | |
| 107 | V | A | 0.0000 | |
| 108 | A | A | 0.0000 | |
| 109 | E | A | -3.8705 | |
| 110 | E | A | -3.3215 | |
| 111 | L | A | 0.0000 | |
| 112 | G | A | 0.0000 | |
| 113 | K | A | -1.3558 | |
| 114 | L | A | -0.4290 | |
| 115 | G | A | -0.8708 | |
| 116 | S | A | -0.5348 | |
| 117 | I | A | 0.1038 | |
| 118 | Q | A | -1.4159 | |
| 119 | D | A | -2.1257 | |
| 120 | K | A | -3.2913 | |
| 121 | S | A | -2.3052 | |
| 122 | R | A | -1.9260 | |
| 123 | G | A | 0.0000 | |
| 124 | W | A | 0.0000 | |
| 125 | W | A | 0.0677 | |
| 126 | V | A | 0.0000 | |
| 127 | H | A | 0.0000 | |
| 128 | S | A | 0.0000 | |
| 129 | V | A | 0.0000 | |
| 130 | L | A | 0.0000 | |
| 131 | L | A | 0.0000 | |
| 132 | L | A | 0.0000 | |
| 133 | E | A | 0.0000 | |
| 134 | A | A | 0.0000 | |
| 135 | T | A | -0.1894 | |
| 136 | T | A | -0.1792 | |
| 137 | F | A | -0.3202 | |
| 138 | R | A | -0.6293 | |
| 139 | T | A | 0.0000 | |
| 140 | V | A | 0.0000 | |
| 141 | G | A | 0.0000 | |
| 142 | L | A | 0.0000 | |
| 143 | L | A | 0.0000 | |
| 144 | H | A | 0.0000 | |
| 145 | Q | A | 0.0000 | |
| 146 | E | A | -0.8269 | |
| 147 | W | A | -0.2881 | |
| 148 | W | A | 0.1588 | |
| 149 | M | A | 0.0169 | |
| 150 | R | A | -1.2101 | |
| 151 | P | A | -1.8751 | |
| 152 | D | A | -2.1988 | |
| 153 | D | A | -2.9185 | |
| 154 | P | A | -2.8050 | |
| 155 | A | A | -2.3542 | |
| 156 | D | A | -3.4283 | |
| 157 | A | A | -3.3815 | |
| 158 | D | A | -3.5795 | |
| 159 | E | A | -3.9394 | |
| 160 | K | A | -3.3432 | |
| 161 | E | A | -2.2147 | |
| 162 | S | A | -1.3223 | |
| 163 | G | A | -1.0068 | |
| 164 | K | A | 0.0000 | |
| 165 | W | A | 0.0000 | |
| 166 | L | A | 0.3755 | |
| 167 | A | A | 0.0818 | |
| 168 | A | A | 0.0000 | |
| 169 | A | A | 0.0000 | |
| 170 | A | A | -0.1028 | |
| 171 | A | A | -0.2108 | mutated: TA171A |
| 172 | S | A | 0.0000 | |
| 173 | R | A | -0.5797 | |
| 174 | A | A | -0.3817 | mutated: LA174A |
| 175 | R | A | -0.7266 | |
| 176 | M | A | 0.0000 | |
| 177 | G | A | -0.5460 | |
| 178 | S | A | -0.4638 | |
| 179 | M | A | -0.5492 | |
| 180 | M | A | -0.6952 | |
| 181 | S | A | -0.9080 | |
| 182 | N | A | -0.8420 | |
| 183 | V | A | 0.0000 | |
| 184 | I | A | 0.0000 | |
| 185 | A | A | 0.0000 | |
| 186 | V | A | 0.0000 | |
| 187 | C | A | 0.0000 | |
| 188 | D | A | -1.6898 | |
| 189 | R | A | -2.8771 | |
| 190 | E | A | -2.4867 | |
| 191 | A | A | 0.0000 | |
| 192 | D | A | 0.0000 | |
| 193 | I | A | -0.5423 | |
| 194 | H | A | -0.6350 | |
| 195 | A | A | -0.3437 | |
| 196 | Y | A | 0.0000 | |
| 197 | L | A | 0.0000 | |
| 198 | Q | A | -1.1468 | |
| 199 | D | A | -0.6774 | |
| 200 | K | A | 0.0000 | |
| 201 | L | A | -0.6709 | |
| 202 | A | A | -0.7393 | |
| 203 | H | A | -1.4464 | |
| 204 | N | A | -1.6930 | |
| 205 | E | A | 0.0000 | |
| 206 | R | A | -0.8439 | |
| 207 | F | A | 0.0000 | |
| 208 | V | A | 0.0000 | |
| 209 | V | A | 0.0000 | |
| 210 | R | A | -1.5815 | |
| 211 | S | A | 0.0000 | |
| 212 | K | A | -2.9548 | |
| 213 | H | A | -2.0600 | |
| 214 | P | A | -1.0173 | |
| 215 | R | A | -0.9697 | |
| 216 | K | A | -1.1058 | |
| 217 | D | A | 0.0000 | |
| 218 | V | A | -1.1552 | |
| 219 | E | A | -2.1713 | |
| 220 | S | A | -0.8051 | |
| 221 | G | A | -0.6934 | |
| 222 | L | A | 0.1950 | |
| 223 | Y | A | 0.2666 | |
| 224 | L | A | 0.0000 | |
| 225 | Y | A | -0.4854 | |
| 226 | D | A | -1.5630 | |
| 227 | H | A | -1.6008 | |
| 228 | L | A | 0.0000 | |
| 229 | K | A | -2.2957 | |
| 230 | N | A | -2.4980 | |
| 231 | Q | A | -1.9396 | |
| 232 | P | A | -1.7365 | |
| 233 | E | A | -2.2571 | |
| 234 | L | A | -0.9798 | |
| 235 | G | A | -0.6468 | |
| 236 | G | A | -0.5489 | |
| 237 | Y | A | -0.3683 | |
| 238 | Q | A | -1.2788 | |
| 239 | I | A | -0.6305 | |
| 240 | S | A | -1.0668 | |
| 241 | I | A | 0.0000 | |
| 242 | P | A | -1.3977 | |
| 243 | Q | A | -2.0158 | |
| 244 | K | A | -2.2524 | |
| 245 | G | A | -2.2080 | |
| 246 | V | A | -1.5852 | |
| 247 | V | A | -1.6260 | |
| 248 | D | A | -2.6073 | |
| 249 | K | A | -3.0294 | |
| 250 | R | A | -3.5907 | |
| 251 | G | A | -3.1654 | |
| 252 | K | A | -3.7961 | |
| 253 | R | A | -3.7581 | |
| 254 | K | A | -3.6771 | |
| 255 | N | A | -3.0053 | |
| 256 | R | A | -2.3830 | |
| 257 | P | A | -1.6428 | |
| 258 | A | A | -1.3842 | |
| 259 | R | A | -1.3244 | |
| 260 | K | A | -2.0481 | |
| 261 | A | A | 0.0000 | |
| 262 | S | A | -0.6918 | |
| 263 | L | A | 0.0000 | |
| 264 | S | A | -0.7103 | |
| 265 | L | A | 0.0000 | |
| 266 | R | A | -1.5151 | |
| 267 | S | A | -1.5313 | |
| 268 | G | A | -1.6712 | |
| 269 | R | A | -2.3950 | |
| 270 | I | A | 0.0000 | |
| 271 | T | A | 0.0000 | |
| 272 | L | A | 0.0000 | |
| 273 | K | A | -3.0676 | |
| 274 | Q | A | -2.6985 | |
| 275 | G | A | -2.0619 | |
| 276 | N | A | -2.5247 | |
| 277 | I | A | -1.1860 | |
| 278 | T | A | -1.0931 | |
| 279 | L | A | 0.0000 | |
| 280 | N | A | 0.0000 | |
| 281 | A | A | 0.0000 | |
| 282 | V | A | 0.0000 | |
| 283 | L | A | 0.0000 | |
| 284 | A | A | 0.0000 | |
| 285 | E | A | -0.5532 | |
| 286 | E | A | 0.0000 | |
| 287 | I | A | 0.3563 | |
| 288 | N | A | -1.0280 | |
| 289 | P | A | -1.1710 | |
| 290 | P | A | -1.4683 | |
| 291 | K | A | -2.3304 | |
| 292 | G | A | -1.6528 | |
| 293 | E | A | -1.3204 | |
| 294 | T | A | -0.8863 | |
| 295 | P | A | -0.7665 | |
| 296 | L | A | -0.2139 | |
| 297 | K | A | -0.7215 | |
| 298 | W | A | -0.6788 | |
| 299 | L | A | -0.4976 | |
| 300 | L | A | 0.0000 | |
| 301 | L | A | 0.0000 | |
| 302 | T | A | 0.0000 | |
| 303 | S | A | -0.5609 | |
| 304 | E | A | 0.0000 | |
| 305 | P | A | -1.1130 | |
| 306 | V | A | 0.0000 | |
| 307 | E | A | -2.0506 | |
| 308 | S | A | -0.8017 | |
| 309 | L | A | -0.3647 | |
| 310 | A | A | -0.3040 | |
| 311 | Q | A | -1.0178 | |
| 312 | A | A | 0.0000 | |
| 313 | L | A | -0.3339 | |
| 314 | R | A | -1.0696 | |
| 315 | V | A | 0.0000 | |
| 316 | I | A | 0.0000 | |
| 317 | D | A | -1.3820 | |
| 318 | I | A | 0.0000 | |
| 319 | Y | A | 0.0000 | |
| 320 | T | A | -0.4848 | |
| 321 | H | A | -0.4558 | |
| 322 | R | A | 0.0000 | |
| 323 | W | A | -0.1374 | |
| 324 | R | A | -0.6227 | |
| 325 | I | A | 0.0000 | |
| 326 | E | A | -1.8141 | |
| 327 | E | A | -1.5295 | |
| 328 | F | A | 0.0000 | |
| 329 | H | A | 0.0000 | |
| 330 | K | A | -2.0425 | |
| 331 | A | A | 0.0000 | |
| 332 | W | A | 0.0000 | |
| 333 | K | A | -1.2705 | |
| 334 | T | A | -1.0168 | |
| 335 | G | A | -0.9120 | |
| 336 | A | A | 0.0000 | |
| 337 | G | A | 0.0000 | |
| 338 | A | A | 0.0000 | |
| 339 | E | A | -1.7933 | |
| 340 | R | A | -2.2380 | |
| 341 | Q | A | -2.1218 | |
| 342 | R | A | -3.2923 | |
| 343 | M | A | -2.8740 | |
| 344 | E | A | -3.7818 | |
| 345 | E | A | -3.8680 | |
| 346 | P | A | -2.9459 | |
| 347 | D | A | -2.9356 | |
| 348 | N | A | 0.0000 | |
| 349 | L | A | 0.0000 | |
| 350 | E | A | -1.4829 | |
| 351 | R | A | 0.0000 | |
| 352 | M | A | 0.0000 | |
| 353 | V | A | 0.0000 | |
| 354 | S | A | 0.0000 | |
| 355 | I | A | 0.0000 | |
| 356 | L | A | 0.0000 | |
| 357 | S | A | 0.0000 | |
| 358 | F | A | 0.0000 | |
| 359 | V | A | 0.0000 | |
| 360 | A | A | 0.0000 | |
| 361 | V | A | 0.0000 | |
| 362 | R | A | -0.7406 | |
| 363 | L | A | 0.0000 | |
| 364 | L | A | 0.0000 | |
| 365 | Q | A | -0.7883 | |
| 366 | L | A | 0.0000 | |
| 367 | R | A | -0.7029 | |
| 368 | E | A | -0.7735 | |
| 369 | S | A | -0.5071 | |
| 370 | F | A | 0.0000 | |
| 371 | T | A | -0.5224 | |
| 372 | P | A | -0.5923 | |
| 391 | Q | A | -1.8520 | |
| 392 | S | A | -1.6567 | |
| 393 | A | A | 0.0000 | |
| 394 | E | A | -2.1399 | |
| 395 | T | A | -0.9963 | |
| 396 | V | A | -0.3680 | |
| 397 | L | A | 0.0000 | |
| 398 | T | A | -0.6315 | |
| 399 | P | A | -1.1854 | |
| 400 | D | A | -1.0579 | |
| 401 | E | A | 0.0000 | |
| 402 | C | A | -0.9580 | |
| 403 | Q | A | -1.2533 | |
| 404 | L | A | 0.0000 | |
| 405 | L | A | 0.0000 | |
| 406 | G | A | -0.6801 | |
| 407 | Y | A | 0.4001 | |
| 408 | L | A | -0.2100 | |
| 409 | D | A | 0.0000 | |
| 410 | K | A | -1.9820 | |
| 411 | G | A | -2.0991 | |
| 412 | K | A | -2.7999 | |
| 413 | R | A | -3.4809 | |
| 414 | K | A | -3.2971 | |
| 415 | R | A | -3.7662 | |
| 416 | K | A | -3.4875 | |
| 417 | E | A | 0.0000 | |
| 418 | K | A | -3.1691 | |
| 419 | A | A | -1.9032 | |
| 420 | G | A | -1.5460 | |
| 421 | S | A | 0.0000 | |
| 422 | L | A | -1.1911 | |
| 423 | Q | A | -1.4052 | |
| 424 | W | A | 0.0000 | |
| 425 | A | A | 0.0000 | |
| 426 | Y | A | 0.0719 | |
| 427 | M | A | 0.0000 | |
| 428 | A | A | 0.0000 | |
| 429 | I | A | 0.0000 | |
| 430 | A | A | 0.0000 | |
| 431 | R | A | -0.3478 | |
| 432 | L | A | -0.1449 | |
| 433 | G | A | -0.7888 | |
| 434 | G | A | -0.4452 | |
| 435 | F | A | 0.4229 | |
| 436 | M | A | 0.6357 | |
| 437 | D | A | 0.0000 | |
| 438 | S | A | -1.0872 | |
| 439 | K | A | -2.4516 | |
| 440 | R | A | -2.3318 | |
| 441 | T | A | -0.9806 | |
| 442 | G | A | 0.0132 | |
| 443 | I | A | 1.4423 | |
| 444 | A | A | 0.0000 | |
| 445 | S | A | 0.0323 | |
| 446 | W | A | 0.0000 | |
| 447 | G | A | -0.6990 | |
| 448 | A | A | -0.7623 | |
| 449 | L | A | 0.0000 | |
| 450 | W | A | -0.9575 | |
| 451 | E | A | -1.9974 | |
| 452 | G | A | 0.0000 | |
| 453 | W | A | -0.8864 | |
| 454 | E | A | -1.3969 | |
| 455 | A | A | -1.2573 | |
| 456 | L | A | 0.0000 | |
| 457 | Q | A | -1.5229 | |
| 458 | S | A | -1.6569 | |
| 459 | K | A | -1.9215 | |
| 460 | L | A | 0.0000 | |
| 461 | D | A | -2.3450 | |
| 462 | G | A | -1.6696 | |
| 463 | F | A | -1.2102 | |
| 464 | L | A | -1.0791 | |
| 465 | A | A | -1.1119 | |
| 466 | A | A | -0.4626 | |
| 467 | K | A | -1.3681 | |
| 468 | D | A | -1.8203 | |
| 469 | L | A | -0.1078 | |
| 470 | M | A | 0.4529 | |
| 471 | A | A | -0.8869 | |
| 472 | Q | A | -1.2920 | |
| 473 | G | A | -0.2549 | |
| 474 | I | A | 0.7564 | |
| 475 | K | A | 0.0001 | |
| 476 | I | A | 1.4211 | |
| 477 | G | A | 0.1663 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.8692 | 1.7718 | View | CSV | PDB |
| 4.5 | -0.928 | 1.7744 | View | CSV | PDB |
| 5.0 | -1.0002 | 1.7823 | View | CSV | PDB |
| 5.5 | -1.0713 | 1.8058 | View | CSV | PDB |
| 6.0 | -1.1242 | 1.8674 | View | CSV | PDB |
| 6.5 | -1.1456 | 1.9967 | View | CSV | PDB |
| 7.0 | -1.1349 | 2.2003 | View | CSV | PDB |
| 7.5 | -1.1024 | 2.4522 | View | CSV | PDB |
| 8.0 | -1.0583 | 2.7252 | View | CSV | PDB |
| 8.5 | -1.0064 | 3.0055 | View | CSV | PDB |
| 9.0 | -0.9463 | 3.2869 | 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