| Chain sequence(s) |
A: MKVIVIGCTHAGTAAVNQILASNPETDVTIYERNDNVSFLSCGIALYLGGEVADPQGLFYSSPEQLAKLGANVHMQHDVTDVDTENHEITVTDLKTGESKKDYYDKLVVTTGSWPVIPPIDGIDSPNVYLCKNWTHAQSLWEAAKPAKRVIVIGGGYIGTELVEAYQKQGKEVTLIDGLPRILNKYLDKGFTDRVEKDFVDHGIKMALNQMVKGFSDDGKEVTVKTDKGSYTADMAILCVGFRPNTSLLKGKVDMNPNGSIKTNDYMQTSDPDIYGAGDSVAVHYNPTKKDAYIPLATNAVRQGTLVGLNIFKPTRKYMGTQSTSGLMLFGKTIVSSGMTLEHAQAEKVPAEAVTFEDNYRPEFMPTTKPVLMQLVYNPETREILGAQFMSEHDVSQSANVISVMIQNHNTIDDLGFVDMFFQPIYDRPFNYLNLLGQAAIAHAAEKVTE
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 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 (00:04:52)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/116e60ed332b1ac/tmp/folded.pdb (00:04:52)
[INFO] Main: Simulation completed successfully. (00:06:52)
|
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 | -0.1493 | |
| 2 | K | A | -0.6058 | |
| 3 | V | A | 0.0000 | |
| 4 | I | A | 0.0000 | |
| 5 | V | A | 0.0000 | |
| 6 | I | A | 0.0000 | |
| 7 | G | A | -0.4921 | |
| 8 | C | A | 0.0000 | |
| 9 | T | A | -0.0163 | |
| 10 | H | A | 0.1346 | |
| 11 | A | A | 0.0000 | |
| 12 | G | A | 0.0000 | |
| 13 | T | A | 0.0000 | |
| 14 | A | A | -0.2444 | |
| 15 | A | A | 0.0000 | |
| 16 | V | A | 0.0000 | |
| 17 | N | A | -0.7506 | |
| 18 | Q | A | -0.5262 | |
| 19 | I | A | 0.0000 | |
| 20 | L | A | 0.0000 | |
| 21 | A | A | -0.5200 | |
| 22 | S | A | -0.5615 | |
| 23 | N | A | -0.9876 | |
| 24 | P | A | -1.4912 | |
| 25 | E | A | -2.2600 | |
| 26 | T | A | 0.0000 | |
| 27 | D | A | -1.5370 | |
| 28 | V | A | 0.0000 | |
| 29 | T | A | 0.0000 | |
| 30 | I | A | 0.0000 | |
| 31 | Y | A | 0.0000 | |
| 32 | E | A | 0.0000 | |
| 33 | R | A | -2.2323 | |
| 34 | N | A | -2.0029 | |
| 35 | D | A | -2.4473 | |
| 36 | N | A | -1.3260 | |
| 37 | V | A | 0.0000 | |
| 38 | S | A | 0.0000 | |
| 39 | F | A | 0.0000 | |
| 40 | L | A | 0.7607 | |
| 41 | S | A | 0.4982 | |
| 42 | C | A | 0.9677 | |
| 43 | G | A | 0.0000 | |
| 44 | I | A | 0.0000 | |
| 45 | A | A | 0.0000 | |
| 46 | L | A | 0.1765 | |
| 47 | Y | A | -0.2268 | |
| 48 | L | A | 0.0000 | |
| 49 | G | A | -1.1896 | |
| 50 | G | A | -1.5426 | |
| 51 | E | A | -1.7751 | |
| 52 | V | A | -1.0721 | |
| 53 | A | A | -1.1158 | |
| 54 | D | A | -1.9859 | |
| 55 | P | A | -1.3180 | |
| 56 | Q | A | -1.5668 | |
| 57 | G | A | -0.9852 | |
| 58 | L | A | 0.0000 | |
| 59 | F | A | 0.5115 | |
| 60 | Y | A | 1.0328 | |
| 61 | S | A | 0.0495 | |
| 62 | S | A | -0.9794 | |
| 63 | P | A | -1.7315 | |
| 64 | E | A | -2.6304 | |
| 65 | Q | A | -2.1005 | |
| 66 | L | A | 0.0000 | |
| 67 | A | A | -1.7954 | |
| 68 | K | A | -2.3244 | |
| 69 | L | A | -0.9493 | |
| 70 | G | A | -1.6213 | |
| 71 | A | A | 0.0000 | |
| 72 | N | A | -1.3745 | |
| 73 | V | A | -0.7007 | |
| 74 | H | A | -0.9561 | |
| 75 | M | A | -1.4051 | |
| 76 | Q | A | -1.7820 | |
| 77 | H | A | -1.5929 | |
| 78 | D | A | -1.0513 | |
| 79 | V | A | 0.0000 | |
| 80 | T | A | -0.7146 | |
| 81 | D | A | -1.6183 | |
| 82 | V | A | 0.0000 | |
| 83 | D | A | -2.1920 | |
| 84 | T | A | -2.2217 | |
| 85 | E | A | -2.9358 | |
| 86 | N | A | -2.4904 | |
| 87 | H | A | -1.8756 | |
| 88 | E | A | -2.0152 | |
| 89 | I | A | 0.0000 | |
| 90 | T | A | -1.7225 | |
| 91 | V | A | 0.0000 | |
| 92 | T | A | -1.8912 | |
| 93 | D | A | -1.7385 | |
| 94 | L | A | -0.9047 | |
| 95 | K | A | -1.7940 | |
| 96 | T | A | -1.5697 | |
| 97 | G | A | -1.7090 | |
| 98 | E | A | -2.6355 | |
| 99 | S | A | -2.1595 | |
| 100 | K | A | -2.6311 | |
| 101 | K | A | -2.5103 | |
| 102 | D | A | -1.1033 | |
| 103 | Y | A | -0.3648 | |
| 104 | Y | A | 0.0000 | |
| 105 | D | A | -0.7937 | |
| 106 | K | A | -0.4869 | |
| 107 | L | A | 0.0000 | |
| 108 | V | A | 0.0000 | |
| 109 | V | A | 0.0000 | |
| 110 | T | A | 0.0000 | |
| 111 | T | A | -0.3303 | |
| 112 | G | A | -0.4251 | |
| 113 | S | A | 0.0000 | |
| 114 | W | A | 0.2047 | |
| 115 | P | A | 0.0000 | |
| 116 | V | A | 0.9771 | |
| 117 | I | A | 1.2384 | |
| 118 | P | A | 0.3231 | |
| 119 | P | A | -0.6405 | |
| 120 | I | A | -1.3068 | |
| 121 | D | A | -2.4763 | |
| 122 | G | A | -1.9829 | |
| 123 | I | A | 0.0000 | |
| 124 | D | A | -2.1084 | |
| 125 | S | A | -1.7880 | |
| 126 | P | A | -1.1774 | |
| 127 | N | A | -1.4246 | |
| 128 | V | A | -0.5150 | |
| 129 | Y | A | -0.0031 | |
| 130 | L | A | 0.5752 | |
| 131 | C | A | 0.0000 | |
| 132 | K | A | -0.0003 | |
| 133 | N | A | -0.2156 | |
| 134 | W | A | -0.3666 | |
| 135 | T | A | -0.5057 | |
| 136 | H | A | -0.4438 | |
| 137 | A | A | 0.0000 | |
| 138 | Q | A | -0.8920 | |
| 139 | S | A | -0.7565 | |
| 140 | L | A | 0.0000 | |
| 141 | W | A | -1.0953 | |
| 142 | E | A | -2.3452 | |
| 143 | A | A | -1.4889 | |
| 144 | A | A | -1.8925 | |
| 145 | K | A | -2.5995 | |
| 146 | P | A | -1.8354 | |
| 147 | A | A | 0.0000 | |
| 148 | K | A | -3.0007 | |
| 149 | R | A | -2.2860 | |
| 150 | V | A | 0.0000 | |
| 151 | I | A | 0.0000 | |
| 152 | V | A | 0.0000 | |
| 153 | I | A | 0.0000 | |
| 154 | G | A | 0.0000 | |
| 155 | G | A | 0.0000 | |
| 156 | G | A | -0.1703 | |
| 157 | Y | A | 0.0091 | |
| 158 | I | A | 0.4548 | |
| 159 | G | A | 0.0000 | |
| 160 | T | A | 0.0000 | |
| 161 | E | A | 0.1097 | |
| 162 | L | A | 0.0000 | |
| 163 | V | A | 0.0000 | |
| 164 | E | A | 0.0000 | |
| 165 | A | A | 0.0000 | |
| 166 | Y | A | 0.0000 | |
| 167 | Q | A | -2.1676 | |
| 168 | K | A | -2.6057 | |
| 169 | Q | A | -2.5150 | |
| 170 | G | A | -2.2551 | |
| 171 | K | A | -2.6672 | |
| 172 | E | A | -3.1956 | |
| 173 | V | A | 0.0000 | |
| 174 | T | A | 0.0000 | |
| 175 | L | A | 0.0000 | |
| 176 | I | A | 0.0000 | |
| 177 | D | A | 0.0182 | |
| 178 | G | A | -0.1365 | |
| 179 | L | A | 0.2848 | |
| 180 | P | A | -0.4016 | |
| 181 | R | A | -1.0258 | |
| 182 | I | A | 0.0000 | |
| 183 | L | A | 0.0000 | |
| 184 | N | A | -1.4922 | |
| 185 | K | A | -1.9436 | |
| 186 | Y | A | -0.8700 | |
| 187 | L | A | 0.0000 | |
| 188 | D | A | 0.0000 | |
| 189 | K | A | -2.4619 | |
| 190 | G | A | -1.7119 | |
| 191 | F | A | 0.0000 | |
| 192 | T | A | 0.0000 | |
| 193 | D | A | -2.5458 | |
| 194 | R | A | -2.0374 | |
| 195 | V | A | 0.0000 | |
| 196 | E | A | -1.5590 | |
| 197 | K | A | -2.3995 | |
| 198 | D | A | -1.6666 | |
| 199 | F | A | 0.0000 | |
| 200 | V | A | -0.4687 | |
| 201 | D | A | -1.8828 | |
| 202 | H | A | -1.6839 | |
| 203 | G | A | -1.5447 | |
| 204 | I | A | 0.0000 | |
| 205 | K | A | -1.3563 | |
| 206 | M | A | -0.5023 | |
| 207 | A | A | 0.0000 | |
| 208 | L | A | -0.4570 | |
| 209 | N | A | -1.1040 | |
| 210 | Q | A | -1.3023 | |
| 211 | M | A | -0.6259 | |
| 212 | V | A | 0.0000 | |
| 213 | K | A | -2.6656 | |
| 214 | G | A | 0.0000 | |
| 215 | F | A | 0.0000 | |
| 216 | S | A | -1.5497 | |
| 217 | D | A | -2.7492 | |
| 218 | D | A | -3.2045 | |
| 219 | G | A | -2.7474 | |
| 220 | K | A | -3.2563 | |
| 221 | E | A | -2.9136 | |
| 222 | V | A | 0.0000 | |
| 223 | T | A | -1.0181 | |
| 224 | V | A | 0.0000 | |
| 225 | K | A | -1.9129 | |
| 226 | T | A | 0.0000 | |
| 227 | D | A | -3.1419 | |
| 228 | K | A | -2.9644 | |
| 229 | G | A | -1.8509 | |
| 230 | S | A | -1.3373 | |
| 231 | Y | A | -0.2390 | |
| 232 | T | A | -0.6021 | |
| 233 | A | A | 0.0000 | |
| 234 | D | A | -1.9518 | |
| 235 | M | A | 0.0000 | |
| 236 | A | A | 0.0000 | |
| 237 | I | A | 0.0000 | |
| 238 | L | A | 0.0000 | |
| 239 | C | A | 0.0000 | |
| 240 | V | A | 1.2219 | |
| 241 | G | A | 0.5797 | |
| 242 | F | A | 0.1759 | |
| 243 | R | A | -1.3766 | |
| 244 | P | A | -0.9311 | |
| 245 | N | A | -0.6209 | |
| 246 | T | A | 0.0000 | |
| 247 | S | A | -1.0926 | |
| 248 | L | A | -1.0584 | |
| 249 | L | A | 0.0000 | |
| 250 | K | A | -2.3657 | |
| 251 | G | A | -1.8974 | |
| 252 | K | A | -2.1786 | |
| 253 | V | A | 0.0000 | |
| 254 | D | A | -2.0916 | |
| 255 | M | A | -1.4223 | |
| 256 | N | A | -0.9718 | |
| 257 | P | A | -0.6561 | |
| 258 | N | A | -0.9358 | |
| 259 | G | A | 0.0000 | |
| 260 | S | A | 0.0000 | |
| 261 | I | A | 0.0000 | |
| 262 | K | A | -1.4401 | |
| 263 | T | A | -1.5336 | |
| 264 | N | A | -2.0069 | |
| 265 | D | A | -2.8343 | |
| 266 | Y | A | -2.0601 | |
| 267 | M | A | 0.0000 | |
| 268 | Q | A | -1.0525 | |
| 269 | T | A | 0.0000 | |
| 270 | S | A | -1.2298 | |
| 271 | D | A | -1.1949 | |
| 272 | P | A | -0.7331 | |
| 273 | D | A | -0.8554 | |
| 274 | I | A | 0.0000 | |
| 275 | Y | A | 0.0000 | |
| 276 | G | A | 0.0000 | |
| 277 | A | A | 0.0000 | |
| 278 | G | A | 0.0000 | |
| 279 | D | A | -0.4084 | |
| 280 | S | A | 0.0000 | |
| 281 | V | A | 0.0000 | |
| 282 | A | A | 0.0000 | |
| 283 | V | A | 0.0000 | |
| 284 | H | A | -2.0174 | |
| 285 | Y | A | 0.0000 | |
| 286 | N | A | -1.5543 | |
| 287 | P | A | -1.1455 | |
| 288 | T | A | -2.1380 | |
| 289 | K | A | -2.9760 | |
| 290 | K | A | -3.3567 | |
| 291 | D | A | -2.8046 | |
| 292 | A | A | -1.3119 | |
| 293 | Y | A | -0.2526 | |
| 294 | I | A | 0.2462 | |
| 295 | P | A | -0.0260 | |
| 296 | L | A | 0.4455 | |
| 297 | A | A | 0.2908 | |
| 298 | T | A | 0.0288 | |
| 299 | N | A | 0.0000 | |
| 300 | A | A | 0.0000 | |
| 301 | V | A | 0.2648 | |
| 302 | R | A | -0.6282 | |
| 303 | Q | A | 0.0000 | |
| 304 | G | A | 0.0000 | |
| 305 | T | A | -0.4337 | |
| 306 | L | A | 0.0000 | |
| 307 | V | A | 0.0000 | |
| 308 | G | A | 0.0000 | |
| 309 | L | A | -0.4495 | |
| 310 | N | A | 0.0000 | |
| 311 | I | A | 0.0000 | |
| 312 | F | A | 0.1099 | |
| 313 | K | A | -1.4891 | |
| 314 | P | A | -1.7921 | |
| 315 | T | A | -1.6236 | |
| 316 | R | A | -2.9592 | |
| 317 | K | A | -2.9927 | |
| 318 | Y | A | -1.6468 | |
| 319 | M | A | -0.3735 | |
| 320 | G | A | 0.0000 | |
| 321 | T | A | -0.2989 | |
| 322 | Q | A | 0.0000 | |
| 323 | S | A | -0.0148 | |
| 324 | T | A | -0.3426 | |
| 325 | S | A | -0.3141 | |
| 326 | G | A | -0.3172 | |
| 327 | L | A | 0.0000 | |
| 328 | M | A | 0.2276 | |
| 329 | L | A | 0.0000 | |
| 330 | F | A | -0.3869 | |
| 331 | G | A | -0.9120 | |
| 332 | K | A | -1.1524 | |
| 333 | T | A | 0.0000 | |
| 334 | I | A | 0.0000 | |
| 335 | V | A | 0.0000 | |
| 336 | S | A | 0.0000 | |
| 337 | S | A | 0.0000 | |
| 338 | G | A | -0.1443 | |
| 339 | M | A | 0.0000 | |
| 340 | T | A | 0.0000 | |
| 341 | L | A | -0.8943 | |
| 342 | E | A | -2.1908 | |
| 343 | H | A | -2.0369 | |
| 344 | A | A | 0.0000 | |
| 345 | Q | A | -2.6376 | |
| 346 | A | A | -2.1186 | |
| 347 | E | A | -2.9456 | |
| 348 | K | A | -2.9576 | |
| 349 | V | A | -1.4764 | |
| 350 | P | A | -1.2360 | |
| 351 | A | A | -1.0722 | |
| 352 | E | A | -0.6398 | |
| 353 | A | A | -0.0424 | |
| 354 | V | A | 0.2028 | |
| 355 | T | A | -0.1178 | |
| 356 | F | A | -0.2285 | |
| 357 | E | A | -1.2992 | |
| 358 | D | A | -1.0712 | |
| 359 | N | A | -1.3677 | |
| 360 | Y | A | 0.0000 | |
| 361 | R | A | 0.1332 | |
| 362 | P | A | -0.3194 | |
| 363 | E | A | -1.1016 | |
| 364 | F | A | 1.0212 | |
| 365 | M | A | 0.6921 | |
| 366 | P | A | 0.0783 | |
| 367 | T | A | -0.1983 | |
| 368 | T | A | -0.5932 | |
| 369 | K | A | -1.6221 | |
| 370 | P | A | -1.2709 | |
| 371 | V | A | 0.0000 | |
| 372 | L | A | 0.0000 | |
| 373 | M | A | 0.0000 | |
| 374 | Q | A | 0.0000 | |
| 375 | L | A | 0.0000 | |
| 376 | V | A | 0.0000 | |
| 377 | Y | A | 0.0000 | |
| 378 | N | A | 0.0000 | |
| 379 | P | A | -1.5374 | |
| 380 | E | A | -2.1786 | |
| 381 | T | A | -1.5441 | |
| 382 | R | A | -1.7282 | |
| 383 | E | A | -1.8595 | |
| 384 | I | A | 0.0000 | |
| 385 | L | A | 0.0000 | |
| 386 | G | A | 0.0000 | |
| 387 | A | A | 0.0000 | |
| 388 | Q | A | 0.0000 | |
| 389 | F | A | 0.0000 | |
| 390 | M | A | 0.0000 | |
| 391 | S | A | 0.0000 | |
| 392 | E | A | -2.3077 | |
| 393 | H | A | -2.1594 | |
| 394 | D | A | -2.5505 | |
| 395 | V | A | 0.0000 | |
| 396 | S | A | -1.4045 | |
| 397 | Q | A | -1.8766 | |
| 398 | S | A | 0.0000 | |
| 399 | A | A | 0.0000 | |
| 400 | N | A | -0.9046 | |
| 401 | V | A | 0.1726 | |
| 402 | I | A | 0.0000 | |
| 403 | S | A | -0.0210 | |
| 404 | V | A | 0.9328 | |
| 405 | M | A | 0.0000 | |
| 406 | I | A | 0.0000 | |
| 407 | Q | A | -0.6573 | |
| 408 | N | A | -1.6799 | |
| 409 | H | A | -1.9953 | |
| 410 | N | A | -1.6416 | |
| 411 | T | A | -1.5010 | |
| 412 | I | A | 0.0000 | |
| 413 | D | A | -0.6672 | |
| 414 | D | A | -0.9587 | |
| 415 | L | A | 0.0000 | |
| 416 | G | A | 0.0000 | |
| 417 | F | A | 1.6082 | |
| 418 | V | A | 0.7996 | |
| 419 | D | A | -0.2080 | |
| 420 | M | A | 1.2020 | |
| 421 | F | A | 2.4305 | |
| 422 | F | A | 2.2526 | |
| 423 | Q | A | 1.3837 | |
| 424 | P | A | 1.0131 | |
| 425 | I | A | 1.9260 | |
| 426 | Y | A | 2.1791 | |
| 427 | D | A | 0.0000 | |
| 428 | R | A | 0.5164 | |
| 429 | P | A | 0.9192 | |
| 430 | F | A | 1.6365 | |
| 431 | N | A | 1.2066 | |
| 432 | Y | A | 0.0000 | |
| 433 | L | A | 0.0000 | |
| 434 | N | A | 0.0000 | |
| 435 | L | A | 0.5710 | |
| 436 | L | A | 0.0000 | |
| 437 | G | A | 0.0000 | |
| 438 | Q | A | 0.1941 | |
| 439 | A | A | 0.1189 | |
| 440 | A | A | 0.0000 | |
| 441 | I | A | -0.2297 | |
| 442 | A | A | -0.6463 | |
| 443 | H | A | -0.9758 | |
| 444 | A | A | -1.0404 | |
| 445 | A | A | -1.0196 | |
| 446 | E | A | -2.5305 | |
| 447 | K | A | -2.4026 | |
| 448 | V | A | -0.2025 | |
| 449 | T | A | -1.2200 | |
| 450 | E | A | -2.2624 |
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 | -0.3941 | 6.304 | View | CSV | PDB |
| 4.5 | -0.4625 | 6.2177 | View | CSV | PDB |
| 5.0 | -0.5425 | 6.1212 | View | CSV | PDB |
| 5.5 | -0.621 | 6.0209 | View | CSV | PDB |
| 6.0 | -0.6831 | 5.9194 | View | CSV | PDB |
| 6.5 | -0.7174 | 5.8176 | View | CSV | PDB |
| 7.0 | -0.7229 | 5.7255 | View | CSV | PDB |
| 7.5 | -0.7078 | 5.674 | View | CSV | PDB |
| 8.0 | -0.6795 | 5.6251 | View | CSV | PDB |
| 8.5 | -0.64 | 5.5827 | View | CSV | PDB |
| 9.0 | -0.5892 | 5.5524 | 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