| Chain sequence(s) |
A: MPSSVSWGILLLAGLCCLVPVSLAEDPQGDAAQKTDTSHHDQDHPTFNKITPNLAEFAFSLYRQLAHQSNSTNIFFSPVSIATAFAMLSLGTKADTHDEILEGLNFNLTEIPEAQIHEGFQELLRTLNQPDSQLQLTTGNGLFLSEGLKLVDKFLEDVKKLYHSEAFTVNFGDTEEAKKQINDYVEKGTQGKIVDLVKELDRDTVFALVNYIFFKGKWERPFEVKDTEEEDFHVDQVTTVKVPMMKRLGMFNIQHCKKLSSWVLLMKYLGNATAIFFLPDEGKLQHLENELTHDIITKFLENEDRRSASLHLPKLSITGTYDLKSVLGQLGITKVFSNGADLSGVTEEAPLKLSKAVHKAVLTIDEKGTEAAGAMFLEAIPMSIPPEVKFNKPFVFLMIEQNTKSPLFMGKVVNPTQK
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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is globular. Max 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 (00:07:13)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/bad58877c46934d/tmp/folded.pdb (00:07:13)
[INFO] Main: Simulation completed successfully. (00:09:12)
|
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 | 0.8319 | |
| 2 | P | A | 0.1788 | |
| 3 | S | A | 0.1949 | |
| 4 | S | A | 0.6288 | |
| 5 | V | A | 1.7146 | |
| 6 | S | A | 1.1196 | |
| 7 | W | A | 1.7968 | |
| 8 | G | A | 1.6336 | |
| 9 | I | A | 3.1367 | |
| 10 | L | A | 3.6578 | |
| 11 | L | A | 3.5158 | |
| 12 | L | A | 2.6004 | |
| 13 | A | A | 1.2691 | |
| 14 | G | A | 0.7955 | |
| 15 | L | A | 1.8353 | |
| 16 | C | A | 2.1242 | |
| 17 | C | A | 2.5258 | |
| 18 | L | A | 2.8710 | |
| 19 | V | A | 2.8830 | |
| 20 | P | A | 1.7929 | |
| 21 | V | A | 2.2470 | |
| 22 | S | A | 1.3645 | |
| 23 | L | A | 1.4935 | |
| 24 | A | A | -0.4826 | |
| 25 | E | A | -2.3599 | |
| 26 | D | A | -3.1381 | |
| 27 | P | A | -2.3379 | |
| 28 | Q | A | -2.4320 | |
| 29 | G | A | -2.1363 | |
| 30 | D | A | -2.4067 | |
| 31 | A | A | -1.5354 | |
| 32 | A | A | -1.4436 | |
| 33 | Q | A | -2.4408 | |
| 34 | K | A | -2.8198 | |
| 35 | T | A | -2.1616 | |
| 36 | D | A | -2.7102 | |
| 37 | T | A | -1.7304 | |
| 38 | S | A | -1.8317 | |
| 39 | H | A | -2.5523 | |
| 40 | H | A | -3.0651 | |
| 41 | D | A | -3.8473 | |
| 42 | Q | A | -3.6600 | |
| 43 | D | A | -3.5406 | |
| 44 | H | A | -2.9245 | |
| 45 | P | A | -2.1082 | |
| 46 | T | A | -1.9226 | |
| 47 | F | A | 0.0000 | |
| 48 | N | A | -2.2987 | |
| 49 | K | A | -2.2654 | |
| 50 | I | A | 0.0000 | |
| 51 | T | A | 0.0000 | |
| 52 | P | A | -1.3730 | |
| 53 | N | A | -1.3786 | |
| 54 | L | A | 0.0000 | |
| 55 | A | A | 0.0000 | |
| 56 | E | A | -1.1811 | |
| 57 | F | A | 0.0000 | |
| 58 | A | A | 0.0000 | |
| 59 | F | A | 0.0000 | |
| 60 | S | A | -0.6035 | |
| 61 | L | A | 0.0000 | |
| 62 | Y | A | 0.0000 | |
| 63 | R | A | -1.2946 | |
| 64 | Q | A | -1.1393 | |
| 65 | L | A | 0.0000 | |
| 66 | A | A | 0.0000 | |
| 67 | H | A | -2.1556 | |
| 68 | Q | A | -2.0889 | |
| 69 | S | A | -1.6884 | |
| 70 | N | A | -2.0614 | |
| 71 | S | A | -1.1801 | |
| 72 | T | A | -1.0110 | |
| 73 | N | A | -1.0328 | |
| 74 | I | A | 0.0000 | |
| 75 | F | A | 0.0000 | |
| 76 | F | A | 0.0000 | |
| 77 | S | A | 0.0000 | |
| 78 | P | A | 0.0000 | |
| 79 | V | A | 0.0000 | |
| 80 | S | A | 0.0000 | |
| 81 | I | A | 0.0000 | |
| 82 | A | A | 0.0000 | |
| 83 | T | A | 0.0000 | |
| 84 | A | A | 0.0000 | |
| 85 | F | A | 0.0000 | |
| 86 | A | A | 0.0000 | |
| 87 | M | A | 0.0000 | |
| 88 | L | A | 0.0000 | |
| 89 | S | A | 0.0000 | |
| 90 | L | A | -0.1875 | |
| 91 | G | A | 0.0000 | |
| 92 | T | A | 0.0000 | |
| 93 | K | A | -2.1106 | |
| 94 | A | A | -1.8889 | |
| 95 | D | A | -2.8599 | |
| 96 | T | A | 0.0000 | |
| 97 | H | A | -2.1585 | |
| 98 | D | A | -2.8071 | |
| 99 | E | A | -2.3978 | |
| 100 | I | A | 0.0000 | |
| 101 | L | A | 0.0000 | |
| 102 | E | A | -2.6925 | |
| 103 | G | A | -1.7398 | |
| 104 | L | A | 0.0000 | |
| 105 | N | A | -1.8457 | |
| 106 | F | A | 0.0000 | |
| 107 | N | A | -2.0433 | |
| 108 | L | A | -1.2887 | |
| 109 | T | A | -1.0737 | |
| 110 | E | A | -2.0603 | |
| 111 | I | A | 0.0000 | |
| 112 | P | A | -1.1219 | |
| 113 | E | A | -1.6304 | |
| 114 | A | A | -1.0680 | |
| 115 | Q | A | -1.5428 | |
| 116 | I | A | 0.0000 | |
| 117 | H | A | 0.0000 | |
| 118 | E | A | -2.2045 | |
| 119 | G | A | 0.0000 | |
| 120 | F | A | 0.0000 | |
| 121 | Q | A | -1.6232 | |
| 122 | E | A | -1.6766 | |
| 123 | L | A | 0.0000 | |
| 124 | L | A | 0.0000 | |
| 125 | R | A | -2.1846 | |
| 126 | T | A | -1.5620 | |
| 127 | L | A | -1.3457 | |
| 128 | N | A | -2.4478 | |
| 129 | Q | A | -2.4478 | |
| 130 | P | A | -2.2538 | |
| 131 | D | A | -2.6856 | |
| 132 | S | A | -2.3339 | |
| 133 | Q | A | -2.3645 | |
| 134 | L | A | 0.0000 | |
| 135 | Q | A | -1.8337 | |
| 136 | L | A | -0.9374 | |
| 137 | T | A | -0.6372 | |
| 138 | T | A | -0.3215 | |
| 139 | G | A | -0.3949 | |
| 140 | N | A | 0.0000 | |
| 141 | G | A | 0.0000 | |
| 142 | L | A | 0.0000 | |
| 143 | F | A | 0.0000 | |
| 144 | L | A | 0.0000 | |
| 145 | S | A | -1.3944 | |
| 146 | E | A | -2.5586 | |
| 147 | G | A | -1.7461 | |
| 148 | L | A | -1.8157 | |
| 149 | K | A | -2.7423 | |
| 150 | L | A | -1.8650 | |
| 151 | V | A | -2.0821 | |
| 152 | D | A | -3.0219 | |
| 153 | K | A | -3.1836 | |
| 154 | F | A | 0.0000 | |
| 155 | L | A | -2.2821 | |
| 156 | E | A | -3.8772 | |
| 157 | D | A | -3.0628 | |
| 158 | V | A | 0.0000 | |
| 159 | K | A | -3.6586 | |
| 160 | K | A | -3.2090 | |
| 161 | L | A | -2.2272 | |
| 162 | Y | A | 0.0000 | |
| 163 | H | A | -2.7576 | |
| 164 | S | A | 0.0000 | |
| 165 | E | A | -1.4891 | |
| 166 | A | A | -0.5229 | |
| 167 | F | A | -0.0871 | |
| 168 | T | A | -0.7431 | |
| 169 | V | A | 0.0000 | |
| 170 | N | A | -3.0525 | |
| 171 | F | A | 0.0000 | |
| 172 | G | A | -3.1651 | |
| 173 | D | A | -3.7212 | |
| 174 | T | A | -4.3058 | |
| 175 | E | A | -4.5482 | |
| 176 | E | A | -4.3686 | |
| 177 | A | A | 0.0000 | |
| 178 | K | A | -4.1222 | |
| 179 | K | A | -4.3734 | |
| 180 | Q | A | -2.9159 | |
| 181 | I | A | 0.0000 | |
| 182 | N | A | 0.0000 | |
| 183 | D | A | -3.3374 | |
| 184 | Y | A | -2.0797 | |
| 185 | V | A | 0.0000 | |
| 186 | E | A | -3.2305 | |
| 187 | K | A | -3.2964 | |
| 188 | G | A | -2.2286 | |
| 189 | T | A | 0.0000 | |
| 190 | Q | A | -2.6615 | |
| 191 | G | A | -2.6384 | |
| 192 | K | A | -2.3332 | |
| 193 | I | A | 0.0000 | |
| 194 | V | A | -0.8067 | |
| 195 | D | A | -2.4460 | |
| 196 | L | A | 0.0000 | |
| 197 | V | A | 0.0000 | |
| 198 | K | A | -3.4717 | |
| 199 | E | A | -4.0016 | |
| 200 | L | A | 0.0000 | |
| 201 | D | A | -3.7278 | |
| 202 | R | A | -4.0539 | |
| 203 | D | A | -3.1995 | |
| 204 | T | A | 0.0000 | |
| 205 | V | A | -1.1127 | |
| 206 | F | A | 0.0000 | |
| 207 | A | A | 0.0000 | |
| 208 | L | A | 0.0000 | |
| 209 | V | A | 0.0000 | |
| 210 | N | A | 0.0000 | |
| 211 | Y | A | 0.0000 | |
| 212 | I | A | 0.0000 | |
| 213 | F | A | 0.0000 | |
| 214 | F | A | 0.0000 | |
| 215 | K | A | -1.3402 | |
| 216 | G | A | 0.0000 | |
| 217 | K | A | -2.4841 | |
| 218 | W | A | 0.0000 | |
| 219 | E | A | -3.0804 | |
| 220 | R | A | -2.8913 | |
| 221 | P | A | -2.1175 | |
| 222 | F | A | 0.0000 | |
| 223 | E | A | -2.5556 | |
| 224 | V | A | -1.0303 | |
| 225 | K | A | -2.5757 | |
| 226 | D | A | -3.0985 | |
| 227 | T | A | -2.8217 | |
| 228 | E | A | -3.7496 | |
| 229 | E | A | -3.9977 | |
| 230 | E | A | -3.6603 | |
| 231 | D | A | -3.4038 | |
| 232 | F | A | 0.0000 | |
| 233 | H | A | -1.7744 | |
| 234 | V | A | -0.9630 | |
| 235 | D | A | -1.2576 | |
| 236 | Q | A | -0.9776 | |
| 237 | V | A | 0.8309 | |
| 238 | T | A | -0.0531 | |
| 239 | T | A | -1.1115 | |
| 240 | V | A | -1.6522 | |
| 241 | K | A | -3.2554 | |
| 242 | V | A | 0.0000 | |
| 243 | P | A | -2.6718 | |
| 244 | M | A | 0.0000 | |
| 245 | M | A | 0.0000 | |
| 246 | K | A | -1.8335 | |
| 247 | R | A | -1.0270 | |
| 248 | L | A | 0.3545 | |
| 249 | G | A | 0.2248 | |
| 250 | M | A | -0.3993 | |
| 251 | F | A | 0.0000 | |
| 252 | N | A | -2.2951 | |
| 253 | I | A | 0.0000 | |
| 254 | Q | A | -1.4388 | |
| 255 | H | A | -1.0471 | |
| 256 | C | A | -1.4742 | |
| 257 | K | A | -2.6488 | |
| 258 | K | A | -2.7150 | |
| 259 | L | A | 0.0000 | |
| 260 | S | A | -1.9948 | |
| 261 | S | A | 0.0000 | |
| 262 | W | A | -0.4016 | |
| 263 | V | A | 0.0000 | |
| 264 | L | A | 0.0000 | |
| 265 | L | A | -0.7326 | |
| 266 | M | A | 0.0000 | |
| 267 | K | A | -2.5997 | |
| 268 | Y | A | 0.0000 | |
| 269 | L | A | -1.6764 | |
| 270 | G | A | -1.8624 | |
| 271 | N | A | -1.8976 | |
| 272 | A | A | 0.0000 | |
| 273 | T | A | 0.0000 | |
| 274 | A | A | 0.0000 | |
| 275 | I | A | 0.0000 | |
| 276 | F | A | 0.0000 | |
| 277 | F | A | 0.0000 | |
| 278 | L | A | -0.5580 | |
| 279 | P | A | -1.3130 | |
| 280 | D | A | -2.1775 | |
| 281 | E | A | -2.6621 | |
| 282 | G | A | -2.1546 | |
| 283 | K | A | -2.2759 | |
| 284 | L | A | -1.8197 | |
| 285 | Q | A | -2.4251 | |
| 286 | H | A | -2.2583 | |
| 287 | L | A | 0.0000 | |
| 288 | E | A | 0.0000 | |
| 289 | N | A | -2.1502 | |
| 290 | E | A | -1.9095 | |
| 291 | L | A | 0.0000 | |
| 292 | T | A | -1.2030 | |
| 293 | H | A | -1.5085 | |
| 294 | D | A | -2.4002 | |
| 295 | I | A | 0.0000 | |
| 296 | I | A | 0.0000 | |
| 297 | T | A | -2.0849 | |
| 298 | K | A | -2.8145 | |
| 299 | F | A | 0.0000 | |
| 300 | L | A | -1.7157 | |
| 301 | E | A | -3.1596 | |
| 302 | N | A | -3.4195 | |
| 303 | E | A | -3.9408 | |
| 304 | D | A | -4.2030 | |
| 305 | R | A | -3.6557 | |
| 306 | R | A | -2.5201 | |
| 307 | S | A | -0.1623 | |
| 308 | A | A | 0.0000 | |
| 309 | S | A | 0.0000 | |
| 310 | L | A | 0.0000 | |
| 311 | H | A | 0.0000 | |
| 312 | L | A | 0.0000 | |
| 313 | P | A | 0.0000 | |
| 314 | K | A | -1.2674 | |
| 315 | L | A | 0.0000 | |
| 316 | S | A | -0.8440 | |
| 317 | I | A | 0.0000 | |
| 318 | T | A | -0.7453 | |
| 319 | G | A | 0.0000 | |
| 320 | T | A | -0.3229 | |
| 321 | Y | A | -0.6824 | |
| 322 | D | A | -1.6320 | |
| 323 | L | A | 0.0000 | |
| 324 | K | A | -1.7232 | |
| 325 | S | A | -1.3212 | |
| 326 | V | A | 0.0000 | |
| 327 | L | A | 0.0000 | |
| 328 | G | A | -1.2657 | |
| 329 | Q | A | -1.4766 | |
| 330 | L | A | -0.9903 | |
| 331 | G | A | -1.1942 | |
| 332 | I | A | 0.0000 | |
| 333 | T | A | -1.0709 | |
| 334 | K | A | -1.8994 | |
| 335 | V | A | 0.0000 | |
| 336 | F | A | 0.0000 | |
| 337 | S | A | -1.4249 | |
| 338 | N | A | -1.9218 | |
| 339 | G | A | -1.7401 | |
| 340 | A | A | -1.8172 | |
| 341 | D | A | -2.0364 | |
| 342 | L | A | 0.0000 | |
| 343 | S | A | -1.5383 | |
| 344 | G | A | -1.1419 | |
| 345 | V | A | 0.0000 | |
| 346 | T | A | 0.0000 | |
| 347 | E | A | -3.0221 | |
| 348 | E | A | -3.0049 | |
| 349 | A | A | -1.7871 | |
| 350 | P | A | -1.3899 | |
| 351 | L | A | 0.0000 | |
| 352 | K | A | -1.1807 | |
| 353 | L | A | 0.0000 | |
| 354 | S | A | -1.1640 | |
| 355 | K | A | -1.2103 | |
| 356 | A | A | 0.0000 | |
| 357 | V | A | 0.0000 | |
| 358 | H | A | 0.0000 | |
| 359 | K | A | -0.3620 | |
| 360 | A | A | 0.0000 | |
| 361 | V | A | -0.4418 | |
| 362 | L | A | 0.0000 | |
| 363 | T | A | -0.3588 | |
| 364 | I | A | 0.0000 | |
| 365 | D | A | -0.9675 | |
| 366 | E | A | -1.7632 | |
| 367 | K | A | -2.5335 | |
| 368 | G | A | 0.0000 | |
| 369 | T | A | -1.9033 | |
| 370 | E | A | -2.1606 | |
| 371 | A | A | -0.9098 | |
| 372 | A | A | -0.5084 | |
| 373 | G | A | -0.2383 | |
| 374 | A | A | 0.3240 | |
| 375 | M | A | 1.4554 | |
| 376 | F | A | 1.1804 | |
| 377 | L | A | 1.5070 | |
| 378 | E | A | -0.0064 | |
| 379 | A | A | 0.9540 | |
| 380 | I | A | 2.2603 | |
| 381 | P | A | 1.7648 | |
| 382 | M | A | 1.8231 | |
| 383 | S | A | 1.5031 | |
| 384 | I | A | 2.0575 | |
| 385 | P | A | 0.0000 | |
| 386 | P | A | -0.6970 | |
| 387 | E | A | -1.7266 | |
| 388 | V | A | 0.0000 | |
| 389 | K | A | -1.6443 | |
| 390 | F | A | 0.0000 | |
| 391 | N | A | -1.7868 | |
| 392 | K | A | -2.0113 | |
| 393 | P | A | -0.8065 | |
| 394 | F | A | 0.0000 | |
| 395 | V | A | 0.0000 | |
| 396 | F | A | 0.0000 | |
| 397 | L | A | 0.0000 | |
| 398 | M | A | 0.0000 | |
| 399 | I | A | 0.0000 | |
| 400 | E | A | 0.0000 | |
| 401 | Q | A | -1.6312 | |
| 402 | N | A | -1.9750 | |
| 403 | T | A | 0.0000 | |
| 404 | K | A | -1.7948 | |
| 405 | S | A | 0.0000 | |
| 406 | P | A | 0.0000 | |
| 407 | L | A | 0.0000 | |
| 408 | F | A | 0.0000 | |
| 409 | M | A | 0.0000 | |
| 410 | G | A | 0.0000 | |
| 411 | K | A | 0.0000 | |
| 412 | V | A | 0.0000 | |
| 413 | V | A | 0.0000 | |
| 414 | N | A | -1.0970 | |
| 415 | P | A | 0.0000 | |
| 416 | T | A | -1.3485 | |
| 417 | Q | A | -2.1004 | |
| 418 | K | A | -2.3202 |
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 | -0.7508 | 4.958 | View | CSV | PDB |
| 4.5 | -0.8415 | 4.958 | View | CSV | PDB |
| 5.0 | -0.9538 | 4.958 | View | CSV | PDB |
| 5.5 | -1.0677 | 4.958 | View | CSV | PDB |
| 6.0 | -1.1614 | 4.958 | View | CSV | PDB |
| 6.5 | -1.2191 | 4.958 | View | CSV | PDB |
| 7.0 | -1.2396 | 4.958 | View | CSV | PDB |
| 7.5 | -1.2335 | 4.958 | View | CSV | PDB |
| 8.0 | -1.2114 | 4.958 | View | CSV | PDB |
| 8.5 | -1.1767 | 4.958 | View | CSV | PDB |
| 9.0 | -1.1281 | 4.958 | 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