| Chain sequence(s) |
A: MSPILGYWKIKGLVQPTRLLLEYLEEKYEEHLYERDEGDKWRNKKFELGLEFPNLPYYIDGDVKLTQSMAIIRYIADKHNMLGGCPKERAEISMLEGAVLDIRYGVSRIAYSKDFETLKVDFLSKLPEMLKMFEDRLCHKTYLNGDHVTHPDFMLYDALDVVLYMDPMCLDAFPKLVCFKKRIEAIPQIDKYLKSSKYIAWPLQGWQATFGGGDHPPKLEVLFQGPKDFSILLMEGVPKSLNYSGVKELILAVDGVLSVHSLHIWSLTMNQVILSAHVATAASRDSQVVRREIAKALSKSFTMHSLTIQMESPVDQDPDCLFCEDPCDGGGGSGGGGSKDFSILLMEGVPKSLNYSGVKELILAVDGVLSVHSLHIWSLTMNQVILSAHVATAASWDSQVVRREIAKALSKSFTMHSLTIQMESPVDQDPDCLFCEDPCDGGGGSHHHHHH
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 (00:06:20)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/916ec970ef617c8/tmp/folded.pdb (00:06:20)
[INFO] Main: Simulation completed successfully. (00:08:44)
|
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 | 0.5587 | |
| 2 | S | A | -0.5046 | |
| 3 | P | A | 0.0000 | |
| 4 | I | A | -0.7744 | |
| 5 | L | A | 0.0000 | |
| 6 | G | A | 0.0000 | |
| 7 | Y | A | 0.0000 | |
| 8 | W | A | -0.7963 | |
| 9 | K | A | -1.4381 | |
| 10 | I | A | 0.0000 | |
| 11 | K | A | 0.0000 | |
| 12 | G | A | 0.0000 | |
| 13 | L | A | 0.2859 | |
| 14 | V | A | 0.0000 | |
| 15 | Q | A | 0.0000 | |
| 16 | P | A | 0.0000 | |
| 17 | T | A | 0.0000 | |
| 18 | R | A | 0.0000 | |
| 19 | L | A | 0.0000 | |
| 20 | L | A | 0.0000 | |
| 21 | L | A | 0.0000 | |
| 22 | E | A | -1.3917 | |
| 23 | Y | A | -0.7727 | |
| 24 | L | A | -0.9888 | |
| 25 | E | A | -2.2918 | |
| 26 | E | A | -1.8407 | |
| 27 | K | A | -2.4604 | |
| 28 | Y | A | -1.7634 | |
| 29 | E | A | -2.0222 | |
| 30 | E | A | -1.6355 | |
| 31 | H | A | -0.8284 | |
| 32 | L | A | -0.8567 | |
| 33 | Y | A | 0.0000 | |
| 34 | E | A | -3.1685 | |
| 35 | R | A | -3.7345 | |
| 36 | D | A | -3.7038 | |
| 37 | E | A | -3.4238 | |
| 38 | G | A | -3.3333 | |
| 39 | D | A | -3.9846 | |
| 40 | K | A | -3.7796 | |
| 41 | W | A | 0.0000 | |
| 42 | R | A | -3.6520 | |
| 43 | N | A | -3.3126 | |
| 44 | K | A | -2.5307 | |
| 45 | K | A | -1.5118 | |
| 46 | F | A | -0.0660 | |
| 47 | E | A | -1.4444 | |
| 48 | L | A | -0.8847 | |
| 49 | G | A | -1.0488 | |
| 50 | L | A | 0.0000 | |
| 51 | E | A | -0.9724 | |
| 52 | F | A | 0.6615 | |
| 53 | P | A | -0.5294 | |
| 54 | N | A | -1.1735 | |
| 55 | L | A | -0.4248 | |
| 56 | P | A | 0.0000 | |
| 57 | Y | A | 0.0000 | |
| 58 | Y | A | 0.0000 | |
| 59 | I | A | 0.0000 | |
| 60 | D | A | -0.6890 | |
| 61 | G | A | -1.2078 | |
| 62 | D | A | -2.0765 | |
| 63 | V | A | -0.9049 | |
| 64 | K | A | -1.1591 | |
| 65 | L | A | -0.5776 | |
| 66 | T | A | -0.7388 | |
| 67 | Q | A | -1.0321 | |
| 68 | S | A | -0.6427 | |
| 69 | M | A | -0.3811 | |
| 70 | A | A | -0.4745 | |
| 71 | I | A | 0.0000 | |
| 72 | I | A | 0.0000 | |
| 73 | R | A | -1.4305 | |
| 74 | Y | A | -1.1766 | |
| 75 | I | A | 0.0000 | |
| 76 | A | A | 0.0000 | |
| 77 | D | A | -3.1354 | |
| 78 | K | A | -2.7797 | |
| 79 | H | A | -2.2163 | |
| 80 | N | A | -2.5387 | |
| 81 | M | A | 0.0000 | |
| 82 | L | A | -1.8569 | |
| 83 | G | A | -1.9104 | |
| 84 | G | A | -1.3115 | |
| 85 | C | A | -1.2094 | |
| 86 | P | A | -1.8039 | |
| 87 | K | A | -2.8401 | |
| 88 | E | A | -2.7272 | |
| 89 | R | A | -2.3543 | |
| 90 | A | A | -1.6611 | |
| 91 | E | A | -1.8548 | |
| 92 | I | A | 0.0000 | |
| 93 | S | A | -0.8359 | |
| 94 | M | A | -0.1205 | |
| 95 | L | A | 0.0000 | |
| 96 | E | A | 0.0000 | |
| 97 | G | A | -0.6190 | |
| 98 | A | A | -0.4664 | |
| 99 | V | A | 0.0000 | |
| 100 | L | A | -0.4501 | |
| 101 | D | A | -1.5098 | |
| 102 | I | A | 0.0000 | |
| 103 | R | A | 0.0000 | |
| 104 | Y | A | -0.1760 | |
| 105 | G | A | -0.8103 | |
| 106 | V | A | 0.0000 | |
| 107 | S | A | -0.5512 | |
| 108 | R | A | -1.3831 | |
| 109 | I | A | 0.0000 | |
| 110 | A | A | 0.0000 | |
| 111 | Y | A | -0.4195 | |
| 112 | S | A | -1.5710 | |
| 113 | K | A | -2.6305 | |
| 114 | D | A | -3.0182 | |
| 115 | F | A | 0.0000 | |
| 116 | E | A | -2.4928 | |
| 117 | T | A | -1.4614 | |
| 118 | L | A | -1.2094 | |
| 119 | K | A | -0.8048 | |
| 120 | V | A | 0.2405 | |
| 121 | D | A | -1.5235 | |
| 122 | F | A | 0.0000 | |
| 123 | L | A | -0.6505 | |
| 124 | S | A | -1.3809 | |
| 125 | K | A | -2.4327 | |
| 126 | L | A | 0.0000 | |
| 127 | P | A | -1.7840 | |
| 128 | E | A | -2.7285 | |
| 129 | M | A | -1.7474 | |
| 130 | L | A | 0.0000 | |
| 131 | K | A | -2.4432 | |
| 132 | M | A | -1.1685 | |
| 133 | F | A | 0.0000 | |
| 134 | E | A | 0.0000 | |
| 135 | D | A | -2.0560 | |
| 136 | R | A | -1.5087 | |
| 137 | L | A | 0.0000 | |
| 138 | C | A | -0.9503 | |
| 139 | H | A | -1.6123 | |
| 140 | K | A | -2.0470 | |
| 141 | T | A | -1.6630 | |
| 142 | Y | A | 0.0000 | |
| 143 | L | A | 0.0000 | |
| 144 | N | A | -1.6653 | |
| 145 | G | A | -1.9708 | |
| 146 | D | A | -2.7216 | |
| 147 | H | A | -2.0913 | |
| 148 | V | A | 0.0000 | |
| 149 | T | A | 0.0000 | |
| 150 | H | A | 0.0000 | |
| 151 | P | A | 0.0000 | |
| 152 | D | A | 0.0000 | |
| 153 | F | A | 0.0000 | |
| 154 | M | A | 0.0000 | |
| 155 | L | A | 0.0000 | |
| 156 | Y | A | 0.0000 | |
| 157 | D | A | 0.0000 | |
| 158 | A | A | 0.0000 | |
| 159 | L | A | 0.0000 | |
| 160 | D | A | -0.1866 | |
| 161 | V | A | 0.0000 | |
| 162 | V | A | 0.0000 | |
| 163 | L | A | 0.2131 | |
| 164 | Y | A | 0.4170 | |
| 165 | M | A | 0.0000 | |
| 166 | D | A | -0.0482 | |
| 167 | P | A | -0.0487 | |
| 168 | M | A | -0.4358 | |
| 169 | C | A | -0.3820 | |
| 170 | L | A | 0.0000 | |
| 171 | D | A | -1.6794 | |
| 172 | A | A | -1.0826 | |
| 173 | F | A | 0.0000 | |
| 174 | P | A | -0.5705 | |
| 175 | K | A | -1.1251 | |
| 176 | L | A | 0.0000 | |
| 177 | V | A | -0.3658 | |
| 178 | C | A | -0.3698 | |
| 179 | F | A | 0.0000 | |
| 180 | K | A | -1.3283 | |
| 181 | K | A | -2.1611 | |
| 182 | R | A | -2.1566 | |
| 183 | I | A | 0.0000 | |
| 184 | E | A | -1.9485 | |
| 185 | A | A | -1.6559 | |
| 186 | I | A | 0.0000 | |
| 187 | P | A | -1.1141 | |
| 188 | Q | A | -1.4920 | |
| 189 | I | A | 0.0000 | |
| 190 | D | A | -2.0888 | |
| 191 | K | A | -2.6763 | |
| 192 | Y | A | 0.0000 | |
| 193 | L | A | -1.6314 | |
| 194 | K | A | -2.5508 | |
| 195 | S | A | -1.8800 | |
| 196 | S | A | -1.2598 | |
| 197 | K | A | -1.8861 | |
| 198 | Y | A | -0.9645 | |
| 199 | I | A | -0.2021 | |
| 200 | A | A | -0.0414 | |
| 201 | W | A | -0.4898 | |
| 202 | P | A | 0.0000 | |
| 203 | L | A | 0.0000 | |
| 204 | Q | A | 0.0000 | |
| 205 | G | A | -0.5612 | |
| 206 | W | A | -1.3479 | |
| 207 | Q | A | -1.3999 | |
| 208 | A | A | 0.0000 | |
| 209 | T | A | -0.9400 | |
| 210 | F | A | 0.0000 | |
| 211 | G | A | 0.0000 | |
| 212 | G | A | -0.9137 | |
| 213 | G | A | -1.7977 | |
| 214 | D | A | -2.6508 | |
| 215 | H | A | -2.2127 | |
| 216 | P | A | -1.0509 | |
| 217 | P | A | -0.8995 | |
| 218 | K | A | -1.4067 | |
| 219 | L | A | -0.1803 | |
| 220 | E | A | -0.9735 | |
| 221 | V | A | 0.5127 | |
| 222 | L | A | 0.4460 | |
| 223 | F | A | -0.1434 | |
| 224 | Q | A | -0.7930 | |
| 225 | G | A | -1.1783 | |
| 226 | P | A | -1.5947 | |
| 227 | K | A | -2.2666 | |
| 228 | D | A | -1.9205 | |
| 229 | F | A | 0.7138 | |
| 230 | S | A | 1.1063 | |
| 231 | I | A | 1.8767 | |
| 232 | L | A | 1.8590 | |
| 233 | L | A | 1.2606 | |
| 234 | M | A | 0.0000 | |
| 235 | E | A | 0.3798 | |
| 236 | G | A | 0.0000 | |
| 237 | V | A | -0.0308 | |
| 238 | P | A | 0.0000 | |
| 239 | K | A | -2.1702 | |
| 240 | S | A | -1.2851 | |
| 241 | L | A | 0.0000 | |
| 242 | N | A | -1.7692 | |
| 243 | Y | A | -1.1018 | |
| 244 | S | A | -1.4416 | |
| 245 | G | A | -1.2236 | |
| 246 | V | A | 0.0000 | |
| 247 | K | A | -1.0903 | |
| 248 | E | A | -1.5883 | |
| 249 | L | A | -0.5018 | |
| 250 | I | A | 0.0000 | |
| 251 | L | A | 0.1444 | |
| 252 | A | A | -0.2880 | |
| 253 | V | A | 0.0000 | |
| 254 | D | A | -1.8377 | |
| 255 | G | A | -0.7829 | |
| 256 | V | A | 0.3029 | |
| 257 | L | A | 1.1579 | |
| 258 | S | A | 0.6078 | |
| 259 | V | A | 0.0000 | |
| 260 | H | A | -0.3944 | |
| 261 | S | A | -0.0714 | |
| 262 | L | A | 0.0000 | |
| 263 | H | A | -0.1149 | |
| 264 | I | A | 0.0000 | |
| 265 | W | A | 0.0000 | |
| 266 | S | A | 0.0000 | |
| 267 | L | A | 0.2225 | |
| 268 | T | A | 0.0662 | |
| 269 | M | A | 0.0325 | |
| 270 | N | A | -0.8651 | |
| 271 | Q | A | -0.6032 | |
| 272 | V | A | 0.0000 | |
| 273 | I | A | 0.0000 | |
| 274 | L | A | 0.0000 | |
| 275 | S | A | 0.0000 | |
| 276 | A | A | 0.0000 | |
| 277 | H | A | -0.1885 | |
| 278 | V | A | 0.0000 | |
| 279 | A | A | 0.0000 | |
| 280 | T | A | 0.0000 | |
| 281 | A | A | -0.5621 | |
| 282 | A | A | -0.6392 | |
| 283 | S | A | -1.0906 | |
| 284 | R | A | -1.9724 | |
| 285 | D | A | -1.8657 | |
| 286 | S | A | -1.1331 | |
| 287 | Q | A | -0.7155 | |
| 288 | V | A | -0.0031 | |
| 289 | V | A | 0.0000 | |
| 290 | R | A | 0.0000 | |
| 291 | R | A | -2.0454 | |
| 292 | E | A | -2.7913 | |
| 293 | I | A | 0.0000 | |
| 294 | A | A | -1.8588 | |
| 295 | K | A | -3.1786 | |
| 296 | A | A | -2.0050 | |
| 297 | L | A | 0.0000 | |
| 298 | S | A | -1.7534 | |
| 299 | K | A | -2.2679 | |
| 300 | S | A | -1.1935 | |
| 301 | F | A | -0.6815 | |
| 302 | T | A | -0.6739 | |
| 303 | M | A | -0.3874 | |
| 304 | H | A | -0.1078 | |
| 305 | S | A | 0.1998 | |
| 306 | L | A | 0.1302 | |
| 307 | T | A | 0.0000 | |
| 308 | I | A | 0.0000 | |
| 309 | Q | A | 0.0000 | |
| 310 | M | A | 0.0000 | |
| 311 | E | A | 0.0000 | |
| 312 | S | A | 0.3048 | |
| 313 | P | A | 0.3010 | |
| 314 | V | A | 0.9932 | |
| 315 | D | A | -0.4573 | |
| 316 | Q | A | -1.4367 | |
| 317 | D | A | -2.3021 | |
| 318 | P | A | -1.8695 | |
| 319 | D | A | -1.7543 | |
| 320 | C | A | -0.2635 | |
| 321 | L | A | 1.4938 | |
| 322 | F | A | 1.9001 | |
| 323 | C | A | 0.0045 | |
| 324 | E | A | -1.1668 | |
| 325 | D | A | -1.6765 | |
| 326 | P | A | -1.2947 | |
| 327 | C | A | -1.0028 | |
| 328 | D | A | -2.0629 | |
| 329 | G | A | -1.5626 | |
| 330 | G | A | -1.4468 | |
| 331 | G | A | -1.4221 | |
| 332 | G | A | -1.1331 | |
| 333 | S | A | -0.9825 | |
| 334 | G | A | -1.1264 | |
| 335 | G | A | -1.1532 | |
| 336 | G | A | -1.2815 | |
| 337 | G | A | -1.5986 | |
| 338 | S | A | -1.7566 | |
| 339 | K | A | -2.7719 | |
| 340 | D | A | -2.3067 | |
| 341 | F | A | 0.0191 | |
| 342 | S | A | 0.4790 | |
| 343 | I | A | 1.3869 | |
| 344 | L | A | 0.6521 | |
| 345 | L | A | 0.3714 | |
| 346 | M | A | 0.0000 | |
| 347 | E | A | -0.5772 | |
| 348 | G | A | -0.0001 | |
| 349 | V | A | -0.2544 | |
| 350 | P | A | -1.3078 | |
| 351 | K | A | -1.8899 | |
| 352 | S | A | -1.2494 | |
| 353 | L | A | 0.0000 | |
| 354 | N | A | -1.6554 | |
| 355 | Y | A | -0.9789 | |
| 356 | S | A | -1.4799 | |
| 357 | G | A | -1.2348 | |
| 358 | V | A | 0.0000 | |
| 359 | K | A | -1.1491 | |
| 360 | E | A | -1.6194 | |
| 361 | L | A | -0.4743 | |
| 362 | I | A | 0.0000 | |
| 363 | L | A | 0.0569 | |
| 364 | A | A | -0.2574 | |
| 365 | V | A | -0.7371 | |
| 366 | D | A | -1.4130 | |
| 367 | G | A | -0.4256 | |
| 368 | V | A | 0.5200 | |
| 369 | L | A | 1.1345 | |
| 370 | S | A | 0.5705 | |
| 371 | V | A | 0.0000 | |
| 372 | H | A | -0.4609 | |
| 373 | S | A | -0.1582 | |
| 374 | L | A | 0.0000 | |
| 375 | H | A | -0.2134 | |
| 376 | I | A | 0.0000 | |
| 377 | W | A | 0.0000 | |
| 378 | S | A | 0.0000 | |
| 379 | L | A | 0.0000 | |
| 380 | T | A | -0.5629 | |
| 381 | M | A | -0.0529 | |
| 382 | N | A | -0.9187 | |
| 383 | Q | A | -0.6339 | |
| 384 | V | A | 0.0000 | |
| 385 | I | A | 0.0000 | |
| 386 | L | A | 0.0000 | |
| 387 | S | A | 0.0000 | |
| 388 | A | A | 0.0000 | |
| 389 | H | A | -0.2001 | |
| 390 | V | A | 0.0000 | |
| 391 | A | A | 0.0000 | |
| 392 | T | A | 0.0000 | |
| 393 | A | A | -0.0441 | |
| 394 | A | A | -0.1071 | |
| 395 | S | A | -0.2882 | |
| 396 | W | A | -0.4753 | |
| 397 | D | A | -1.3600 | |
| 398 | S | A | -0.8207 | |
| 399 | Q | A | -0.7019 | |
| 400 | V | A | -0.5072 | |
| 401 | V | A | 0.0000 | |
| 402 | R | A | 0.0000 | |
| 403 | R | A | -1.4440 | |
| 404 | E | A | -2.2775 | |
| 405 | I | A | 0.0000 | |
| 406 | A | A | -1.4972 | |
| 407 | K | A | -2.6702 | |
| 408 | A | A | -1.6751 | |
| 409 | L | A | 0.0000 | |
| 410 | S | A | -1.6369 | |
| 411 | K | A | -2.1942 | |
| 412 | S | A | -1.1041 | |
| 413 | F | A | -0.5969 | |
| 414 | T | A | -0.6623 | |
| 415 | M | A | -0.4382 | |
| 416 | H | A | -0.2097 | |
| 417 | S | A | 0.1965 | |
| 418 | L | A | 0.1283 | |
| 419 | T | A | 0.0000 | |
| 420 | I | A | 0.0000 | |
| 421 | Q | A | 0.0000 | |
| 422 | M | A | 0.0000 | |
| 423 | E | A | 0.0000 | |
| 424 | S | A | 0.3513 | |
| 425 | P | A | 0.3791 | |
| 426 | V | A | 1.0882 | |
| 427 | D | A | -0.3793 | |
| 428 | Q | A | -1.2778 | |
| 429 | D | A | -2.2111 | |
| 430 | P | A | -1.8045 | |
| 431 | D | A | -1.7477 | |
| 432 | C | A | -0.2702 | |
| 433 | L | A | 1.3399 | |
| 434 | F | A | 1.5109 | |
| 435 | C | A | -0.1842 | |
| 436 | E | A | -1.2486 | |
| 437 | D | A | -1.7312 | |
| 438 | P | A | -1.1029 | |
| 439 | C | A | -0.9982 | |
| 440 | D | A | -2.2894 | |
| 441 | G | A | -1.8826 | |
| 442 | G | A | -1.4888 | |
| 443 | G | A | -1.4550 | |
| 444 | G | A | -1.3844 | |
| 445 | S | A | -1.4979 | |
| 446 | H | A | -2.1635 | |
| 447 | H | A | -2.4570 | |
| 448 | H | A | -2.6354 | |
| 449 | H | A | -2.5946 | |
| 450 | H | A | -2.3519 | |
| 451 | H | A | -1.8480 |
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 | -0.4595 | 5.0504 | View | CSV | PDB |
| 4.5 | -0.5448 | 4.9078 | View | CSV | PDB |
| 5.0 | -0.6466 | 4.7209 | View | CSV | PDB |
| 5.5 | -0.7458 | 4.519 | View | CSV | PDB |
| 6.0 | -0.8225 | 4.3263 | View | CSV | PDB |
| 6.5 | -0.8664 | 4.1589 | View | CSV | PDB |
| 7.0 | -0.8819 | 4.025 | View | CSV | PDB |
| 7.5 | -0.8806 | 3.9194 | View | CSV | PDB |
| 8.0 | -0.8693 | 3.8327 | View | CSV | PDB |
| 8.5 | -0.8473 | 3.7612 | View | CSV | PDB |
| 9.0 | -0.8111 | 3.7052 | 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