| Chain sequence(s) |
A: MFSLKSLISSPFTQSTTHGLFTNPITRPVNPLPRTVSFTVTASMIPKRSSANMIPKNPPARQQLYQPFRPPSSPIPTQFRSLDSAGKIEILAGRMALWFEYAPLISSLYTDGFTPPTIEELTGISSIEQNRLIVGAQVRDSILQSIHEPELISAFDTGGAELLYEIRLLSTTQRVAAATFIIDRNIDSKGAQDLARAIKDYPNRRGDVGWLDFDYNLPGDCLSFLYYRQSRENKNPSDQRTSMLLQALGVAESEKAKNRLNTELYGDKEAEKEKEKKKKEEEVKAIRIPVVRLKFGEVAEATSVVVLPVCKAEEGEKKILEAPMEIIAGGDFKVVEAEKGWKRWVVLPSWNPVAAIGKGGVAVSFRDDRKVLPWDGKEEPLLVVADRVRNVVEADDGYYLVVAENGLKLEKGSDLKAREVKESLGMVVLVVRPPREDDDDWQTSHQNWD
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 |
| 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 partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:05:58)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/256ab9b35e4c977/tmp/folded.pdb (00:05:58)
[INFO] Main: Simulation completed successfully. (00:08:00)
|
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 |
|---|---|---|---|---|
| 1 | M | A | 1.9420 | |
| 2 | F | A | 2.6531 | |
| 3 | S | A | 1.3884 | |
| 4 | L | A | 1.0015 | |
| 5 | K | A | -0.6353 | |
| 6 | S | A | 0.5289 | |
| 7 | L | A | 2.1010 | |
| 8 | I | A | 2.5369 | |
| 9 | S | A | 1.0805 | |
| 10 | S | A | 0.4139 | |
| 11 | P | A | 0.5004 | |
| 12 | F | A | 1.4461 | |
| 13 | T | A | 0.1690 | |
| 14 | Q | A | -0.8889 | |
| 15 | S | A | -0.8725 | |
| 16 | T | A | -0.6560 | |
| 17 | T | A | -0.5795 | |
| 18 | H | A | -0.9098 | |
| 19 | G | A | 0.0788 | |
| 20 | L | A | 1.9810 | |
| 21 | F | A | 2.2819 | |
| 22 | T | A | 0.5376 | |
| 23 | N | A | -0.5656 | |
| 24 | P | A | 0.0212 | |
| 25 | I | A | 1.1606 | |
| 26 | T | A | -0.0190 | |
| 27 | R | A | -1.1447 | |
| 28 | P | A | -0.5965 | |
| 29 | V | A | 0.5212 | |
| 30 | N | A | -0.2822 | |
| 31 | P | A | 0.0963 | |
| 32 | L | A | 0.5104 | |
| 33 | P | A | -0.5592 | |
| 34 | R | A | -1.2764 | |
| 35 | T | A | -0.0515 | |
| 36 | V | A | 1.6064 | |
| 37 | S | A | 1.3463 | |
| 38 | F | A | 2.4938 | |
| 39 | T | A | 1.6554 | |
| 40 | V | A | 2.0842 | |
| 41 | T | A | 0.8559 | |
| 42 | A | A | 0.5607 | |
| 43 | S | A | 0.9827 | |
| 44 | M | A | 1.8671 | |
| 45 | I | A | 1.9686 | |
| 46 | P | A | -0.2811 | |
| 47 | K | A | -2.4231 | |
| 48 | R | A | -2.9521 | |
| 49 | S | A | -1.5936 | |
| 50 | S | A | -0.9989 | |
| 51 | A | A | -0.4908 | |
| 52 | N | A | -0.3146 | |
| 53 | M | A | 1.2960 | |
| 54 | I | A | 1.5307 | |
| 55 | P | A | -0.3707 | |
| 56 | K | A | -2.0311 | |
| 57 | N | A | -2.0994 | |
| 58 | P | A | -1.6269 | |
| 59 | P | A | -1.4896 | |
| 60 | A | A | -1.6631 | |
| 61 | R | A | -2.6184 | |
| 62 | Q | A | -2.1110 | |
| 63 | Q | A | -1.3633 | |
| 64 | L | A | 0.6777 | |
| 65 | Y | A | 1.1818 | |
| 66 | Q | A | -0.3255 | |
| 67 | P | A | 0.2007 | |
| 68 | F | A | 0.8851 | |
| 69 | R | A | -1.3065 | |
| 70 | P | A | -0.6015 | |
| 71 | P | A | -0.6625 | |
| 72 | S | A | -0.6629 | |
| 73 | S | A | 0.0000 | |
| 74 | P | A | -0.4335 | |
| 75 | I | A | -0.4330 | |
| 76 | P | A | -0.7299 | |
| 77 | T | A | -1.1710 | |
| 78 | Q | A | -1.5945 | |
| 79 | F | A | -1.3594 | |
| 80 | R | A | -2.2271 | |
| 81 | S | A | -1.4327 | |
| 82 | L | A | -1.1538 | |
| 83 | D | A | -1.9931 | |
| 84 | S | A | -1.2535 | |
| 85 | A | A | -0.7701 | |
| 86 | G | A | -1.0017 | |
| 87 | K | A | 0.0000 | |
| 88 | I | A | -0.7589 | |
| 89 | E | A | -1.5821 | |
| 90 | I | A | -0.5359 | |
| 91 | L | A | 0.0000 | |
| 92 | A | A | -0.9821 | |
| 93 | G | A | -0.8737 | |
| 94 | R | A | -0.6007 | |
| 95 | M | A | 0.4156 | |
| 96 | A | A | 0.5600 | |
| 97 | L | A | 0.6415 | |
| 98 | W | A | 0.0000 | |
| 99 | F | A | 0.2688 | |
| 100 | E | A | 0.0012 | |
| 101 | Y | A | 0.0000 | |
| 102 | A | A | 0.0000 | |
| 103 | P | A | 0.0000 | |
| 104 | L | A | 0.0000 | |
| 105 | I | A | 0.0000 | |
| 106 | S | A | -0.0952 | |
| 107 | S | A | -0.6114 | |
| 108 | L | A | 0.0000 | |
| 109 | Y | A | -0.0473 | |
| 110 | T | A | -0.5299 | |
| 111 | D | A | -1.4161 | |
| 112 | G | A | -0.7208 | |
| 113 | F | A | -0.0758 | |
| 114 | T | A | -0.4129 | |
| 115 | P | A | -0.3226 | |
| 116 | P | A | -0.7888 | |
| 117 | T | A | -0.8187 | |
| 118 | I | A | 0.0000 | |
| 119 | E | A | -1.5736 | |
| 120 | E | A | -2.0221 | |
| 121 | L | A | -0.6381 | |
| 122 | T | A | 0.0000 | |
| 123 | G | A | -1.2372 | |
| 124 | I | A | 0.0000 | |
| 125 | S | A | -0.5685 | |
| 126 | S | A | -0.1605 | |
| 127 | I | A | 1.0784 | |
| 128 | E | A | -0.5897 | |
| 129 | Q | A | 0.0000 | |
| 130 | N | A | -0.4829 | |
| 131 | R | A | -1.2296 | |
| 132 | L | A | 0.0000 | |
| 133 | I | A | -0.4170 | |
| 134 | V | A | 0.0000 | |
| 135 | G | A | 0.0000 | |
| 136 | A | A | 0.0000 | |
| 137 | Q | A | -0.3685 | |
| 138 | V | A | 0.0000 | |
| 139 | R | A | 0.0000 | |
| 140 | D | A | -0.4803 | |
| 141 | S | A | -0.5219 | |
| 142 | I | A | 0.0000 | |
| 143 | L | A | 0.2050 | |
| 144 | Q | A | -0.5926 | |
| 145 | S | A | 0.3733 | |
| 146 | I | A | 1.5900 | |
| 147 | H | A | 0.0535 | |
| 148 | E | A | -1.0054 | |
| 149 | P | A | -1.2265 | |
| 150 | E | A | -2.2526 | |
| 151 | L | A | 0.0000 | |
| 152 | I | A | 0.0000 | |
| 153 | S | A | -1.0460 | |
| 154 | A | A | -0.6161 | |
| 155 | F | A | 0.0000 | |
| 156 | D | A | -0.3518 | |
| 157 | T | A | -0.2873 | |
| 158 | G | A | -0.6622 | |
| 159 | G | A | 0.0000 | |
| 160 | A | A | 0.0000 | |
| 161 | E | A | -1.7644 | |
| 162 | L | A | -1.1437 | |
| 163 | L | A | 0.0000 | |
| 164 | Y | A | -0.5542 | |
| 165 | E | A | -1.0433 | |
| 166 | I | A | 0.0000 | |
| 167 | R | A | -0.1607 | |
| 168 | L | A | 0.5927 | |
| 169 | L | A | 0.0000 | |
| 170 | S | A | -0.3499 | |
| 171 | T | A | -0.1191 | |
| 172 | T | A | -0.1621 | |
| 173 | Q | A | -0.5531 | |
| 174 | R | A | -0.2539 | |
| 175 | V | A | 0.2283 | |
| 176 | A | A | -0.1909 | |
| 177 | A | A | 0.0000 | |
| 178 | A | A | 0.0000 | |
| 179 | T | A | -0.9636 | |
| 180 | F | A | 0.0000 | |
| 181 | I | A | 0.0000 | |
| 182 | I | A | -1.3094 | |
| 183 | D | A | -2.4632 | |
| 184 | R | A | -2.7304 | |
| 185 | N | A | -2.5015 | |
| 186 | I | A | -2.1610 | |
| 187 | D | A | -2.8558 | |
| 188 | S | A | -2.1092 | |
| 189 | K | A | -2.6730 | |
| 190 | G | A | -2.1612 | |
| 191 | A | A | 0.0000 | |
| 192 | Q | A | -2.0556 | |
| 193 | D | A | -1.8964 | |
| 194 | L | A | 0.0000 | |
| 195 | A | A | 0.0000 | |
| 196 | R | A | -2.2680 | |
| 197 | A | A | 0.0000 | |
| 198 | I | A | 0.0000 | |
| 199 | K | A | -2.3306 | |
| 200 | D | A | -2.2175 | |
| 201 | Y | A | 0.0000 | |
| 202 | P | A | -1.7919 | |
| 203 | N | A | -2.7194 | |
| 204 | R | A | -2.5023 | |
| 205 | R | A | -2.5972 | |
| 206 | G | A | -1.5011 | |
| 207 | D | A | -0.9167 | |
| 208 | V | A | 0.7695 | |
| 209 | G | A | 0.5660 | |
| 210 | W | A | 0.1812 | |
| 211 | L | A | 0.9819 | |
| 212 | D | A | -0.5222 | |
| 213 | F | A | 0.0000 | |
| 214 | D | A | -0.7700 | |
| 215 | Y | A | -0.2021 | |
| 216 | N | A | -0.9857 | |
| 217 | L | A | -0.3043 | |
| 218 | P | A | 0.0000 | |
| 219 | G | A | 0.0000 | |
| 220 | D | A | 0.0000 | |
| 221 | C | A | 0.0000 | |
| 222 | L | A | 0.0000 | |
| 223 | S | A | 0.0000 | |
| 224 | F | A | 0.0000 | |
| 225 | L | A | -0.4256 | |
| 226 | Y | A | -0.2363 | |
| 227 | Y | A | 0.0000 | |
| 228 | R | A | -1.2253 | |
| 229 | Q | A | -1.9043 | |
| 230 | S | A | 0.0000 | |
| 231 | R | A | -2.8741 | |
| 232 | E | A | -3.4853 | |
| 233 | N | A | -3.4537 | |
| 234 | K | A | -3.6423 | |
| 235 | N | A | -3.1714 | |
| 236 | P | A | -2.1171 | |
| 237 | S | A | -2.4649 | |
| 238 | D | A | -2.9100 | |
| 239 | Q | A | -2.9277 | |
| 240 | R | A | 0.0000 | |
| 241 | T | A | -1.1741 | |
| 242 | S | A | -0.7524 | |
| 243 | M | A | -0.7292 | |
| 244 | L | A | 0.0000 | |
| 245 | L | A | 0.6694 | |
| 246 | Q | A | -0.2963 | |
| 247 | A | A | 0.0000 | |
| 248 | L | A | -0.2395 | |
| 249 | G | A | -0.4971 | |
| 250 | V | A | 0.0000 | |
| 251 | A | A | -1.1459 | |
| 252 | E | A | -1.4291 | |
| 253 | S | A | -2.1940 | |
| 254 | E | A | -3.4093 | |
| 255 | K | A | -3.2949 | |
| 256 | A | A | 0.0000 | |
| 257 | K | A | -2.8475 | |
| 258 | N | A | -3.1312 | |
| 259 | R | A | -2.2627 | |
| 260 | L | A | 0.0000 | |
| 261 | N | A | -1.1065 | |
| 262 | T | A | -1.1446 | |
| 263 | E | A | -0.8447 | |
| 264 | L | A | 0.3540 | |
| 265 | Y | A | 0.5501 | |
| 266 | G | A | -1.2340 | |
| 267 | D | A | -3.0312 | |
| 268 | K | A | -3.4889 | |
| 269 | E | A | -4.3805 | |
| 270 | A | A | -4.6121 | |
| 271 | E | A | -5.5360 | |
| 272 | K | A | -5.6117 | |
| 273 | E | A | -5.6751 | |
| 274 | K | A | -5.9227 | |
| 275 | E | A | -5.6666 | |
| 276 | K | A | -5.8328 | |
| 277 | K | A | -6.2882 | |
| 278 | K | A | -5.7913 | |
| 279 | K | A | -5.2619 | |
| 280 | E | A | -4.7881 | |
| 281 | E | A | -4.3156 | |
| 282 | E | A | -3.8155 | |
| 283 | V | A | -0.7908 | |
| 284 | K | A | -1.2929 | |
| 285 | A | A | 0.2268 | |
| 286 | I | A | 1.4353 | |
| 287 | R | A | 0.0481 | |
| 288 | I | A | 2.2184 | |
| 289 | P | A | 1.6088 | |
| 290 | V | A | 2.5318 | |
| 291 | V | A | 2.0990 | |
| 292 | R | A | -0.4735 | |
| 293 | L | A | 0.9596 | |
| 294 | K | A | -0.6051 | |
| 295 | F | A | 0.7742 | |
| 296 | G | A | -0.6528 | |
| 297 | E | A | -1.2909 | |
| 298 | V | A | 0.9711 | |
| 299 | A | A | -0.1465 | |
| 300 | E | A | -1.6014 | |
| 301 | A | A | -0.4483 | |
| 302 | T | A | -0.1334 | |
| 303 | S | A | 0.0872 | |
| 304 | V | A | 0.8153 | |
| 305 | V | A | 1.0021 | |
| 306 | V | A | 1.5297 | |
| 307 | L | A | 0.0000 | |
| 308 | P | A | 0.0000 | |
| 309 | V | A | 0.0000 | |
| 310 | C | A | 0.0000 | |
| 311 | K | A | -1.7915 | |
| 312 | A | A | -1.9522 | |
| 313 | E | A | -2.7876 | |
| 314 | E | A | -2.4621 | |
| 315 | G | A | -1.8903 | |
| 316 | E | A | -1.9155 | |
| 317 | K | A | -2.4112 | |
| 318 | K | A | -2.0906 | |
| 319 | I | A | 0.0000 | |
| 320 | L | A | -0.2106 | |
| 321 | E | A | -0.9396 | |
| 322 | A | A | 0.0000 | |
| 323 | P | A | 0.0000 | |
| 324 | M | A | -0.5846 | |
| 325 | E | A | -1.7053 | |
| 326 | I | A | -0.5736 | |
| 327 | I | A | 0.3333 | |
| 328 | A | A | 0.5135 | |
| 329 | G | A | -0.1442 | |
| 330 | G | A | -0.7063 | |
| 331 | D | A | -1.3252 | |
| 332 | F | A | 0.9550 | |
| 333 | K | A | -0.3865 | |
| 334 | V | A | 1.2670 | |
| 335 | V | A | 0.9954 | |
| 336 | E | A | -1.3646 | |
| 337 | A | A | -1.4954 | |
| 338 | E | A | -2.2893 | |
| 339 | K | A | -2.0582 | |
| 340 | G | A | -1.6901 | |
| 341 | W | A | -1.3288 | |
| 342 | K | A | -1.7974 | |
| 343 | R | A | -0.9614 | |
| 344 | W | A | 0.4057 | |
| 345 | V | A | 1.1765 | |
| 346 | V | A | 1.9005 | |
| 347 | L | A | 0.0000 | |
| 348 | P | A | 0.3627 | |
| 349 | S | A | 0.3116 | |
| 350 | W | A | 0.1412 | |
| 351 | N | A | -0.8820 | |
| 352 | P | A | -0.2290 | |
| 353 | V | A | 0.0000 | |
| 354 | A | A | -0.2502 | |
| 355 | A | A | -0.4015 | |
| 356 | I | A | -0.4383 | |
| 357 | G | A | -0.6715 | |
| 358 | K | A | -1.2917 | |
| 359 | G | A | 0.0000 | |
| 360 | G | A | 0.0000 | |
| 361 | V | A | 0.0000 | |
| 362 | A | A | 0.0000 | |
| 363 | V | A | 0.0000 | |
| 364 | S | A | -0.7945 | |
| 365 | F | A | 0.0000 | |
| 366 | R | A | -2.9501 | |
| 367 | D | A | 0.0000 | |
| 368 | D | A | 0.0000 | |
| 369 | R | A | -4.3279 | |
| 370 | K | A | -3.5207 | |
| 371 | V | A | 0.0000 | |
| 372 | L | A | 0.0000 | |
| 373 | P | A | -1.0054 | |
| 374 | W | A | -0.8157 | |
| 375 | D | A | -2.7825 | |
| 376 | G | A | -3.3816 | |
| 377 | K | A | -3.6213 | |
| 378 | E | A | -4.0865 | |
| 379 | E | A | -2.5968 | |
| 380 | P | A | -1.9806 | |
| 381 | L | A | 0.0000 | |
| 382 | L | A | 0.0498 | |
| 383 | V | A | 0.0000 | |
| 384 | V | A | 0.0000 | |
| 385 | A | A | 0.0000 | |
| 386 | D | A | 0.0000 | |
| 387 | R | A | 0.0000 | |
| 388 | V | A | 0.7911 | |
| 389 | R | A | -1.0982 | |
| 390 | N | A | -1.3037 | |
| 391 | V | A | -1.4569 | |
| 392 | V | A | 0.0000 | |
| 393 | E | A | -3.2751 | |
| 394 | A | A | -2.4139 | |
| 395 | D | A | -3.6850 | |
| 396 | D | A | -3.1309 | |
| 397 | G | A | -1.6683 | |
| 398 | Y | A | -0.6513 | |
| 399 | Y | A | 0.0000 | |
| 400 | L | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | V | A | 0.7301 | |
| 403 | A | A | -0.6681 | |
| 404 | E | A | -2.1661 | |
| 405 | N | A | -2.2662 | |
| 406 | G | A | -1.7385 | |
| 407 | L | A | 0.0000 | |
| 408 | K | A | -1.0941 | |
| 409 | L | A | 0.0000 | |
| 410 | E | A | -0.7485 | |
| 411 | K | A | -2.0664 | |
| 412 | G | A | 0.0000 | |
| 413 | S | A | -3.1687 | |
| 414 | D | A | -3.1709 | |
| 415 | L | A | 0.0000 | |
| 416 | K | A | -4.3533 | |
| 417 | A | A | -2.5145 | |
| 418 | R | A | -3.4780 | |
| 419 | E | A | -3.8288 | |
| 420 | V | A | -2.8041 | |
| 421 | K | A | -3.5790 | |
| 422 | E | A | -3.1843 | |
| 423 | S | A | -1.1460 | |
| 424 | L | A | 0.0000 | |
| 425 | G | A | 0.0000 | |
| 426 | M | A | -0.2250 | |
| 427 | V | A | 0.3793 | |
| 428 | V | A | 0.4816 | |
| 429 | L | A | 0.8084 | |
| 430 | V | A | 0.8025 | |
| 431 | V | A | 0.3804 | |
| 432 | R | A | -0.5971 | |
| 433 | P | A | -0.5956 | |
| 434 | P | A | -1.9848 | |
| 435 | R | A | -3.5669 | |
| 436 | E | A | -4.5497 | |
| 437 | D | A | -4.7167 | |
| 438 | D | A | -4.8252 | |
| 439 | D | A | -4.7568 | |
| 440 | D | A | -4.1323 | |
| 441 | W | A | -1.9572 | |
| 442 | Q | A | -2.3780 | |
| 443 | T | A | -2.2580 | |
| 444 | S | A | -1.9645 | |
| 445 | H | A | -2.2031 | |
| 446 | Q | A | -2.2340 | |
| 447 | N | A | -2.1220 | |
| 448 | W | A | -0.9275 | |
| 449 | D | A | -1.9902 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.4874 | 4.9623 | View | CSV | PDB |
| 4.5 | -0.5795 | 4.9623 | View | CSV | PDB |
| 5.0 | -0.6942 | 4.9623 | View | CSV | PDB |
| 5.5 | -0.8109 | 4.9623 | View | CSV | PDB |
| 6.0 | -0.9058 | 4.9623 | View | CSV | PDB |
| 6.5 | -0.9609 | 4.9623 | View | CSV | PDB |
| 7.0 | -0.9737 | 4.9623 | View | CSV | PDB |
| 7.5 | -0.9562 | 4.9623 | View | CSV | PDB |
| 8.0 | -0.9212 | 4.9623 | View | CSV | PDB |
| 8.5 | -0.8739 | 4.9623 | View | CSV | PDB |
| 9.0 | -0.8145 | 4.9623 | 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