| Chain sequence(s) |
A: MASTDYSTYSQAAAQQGYSAYTAQPTQGYAQTTQAYGQQSYGTYGQPTDVSYTQAQTTATYGQTAYATSYGQPPTGYTTPTAPQAYSQPVQGYGTGAYDTTTATVTTTQASYAAQSAYGTQPAYPAYGQQPAATAPTRPQDGNKPTETSQPQSSTGGYNQPSLGYGQSNYSYPQVPGSYPMQPVTAPPSYPPTSYSSTQPTSYDQSSYSQQNTYGQPSSYGQQSSYGQQSSYGQQPPTSYPPQTGSYSQAPSQYSQQSSSYGQQNPSYDSVRRGAWGNNMNSGLNKSPPLGGAQTISKNTEQRPQPDPYQILGPTSSRLANPGSGQIQLWQFLLELLSDSANASCITWEGTNGEFKMTDPDEVARRWGERKSKPNMNYDKLSRALRYYYDKNIMTKVHGKRYAYKFDFHGIAQALQPHPTESSMYKYPSDISYMPSYHAHQQKVNFVPPH
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 partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:04:07)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d0ed50873d6f5cd/tmp/folded.pdb (00:04:07)
[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 |
|---|---|---|---|---|
| 1 | M | A | 1.0283 | |
| 2 | A | A | 0.2960 | |
| 3 | S | A | -0.3052 | |
| 4 | T | A | -0.6294 | |
| 5 | D | A | -1.2946 | |
| 6 | Y | A | 0.4238 | |
| 7 | S | A | 0.2050 | |
| 8 | T | A | 0.4190 | |
| 9 | Y | A | 0.9839 | |
| 10 | S | A | -0.1553 | |
| 11 | Q | A | -0.9364 | |
| 12 | A | A | -0.5357 | |
| 13 | A | A | -0.5772 | |
| 14 | A | A | -0.9554 | |
| 15 | Q | A | -1.7242 | |
| 16 | Q | A | -1.7065 | |
| 17 | G | A | -0.7485 | |
| 18 | Y | A | 0.7293 | |
| 19 | S | A | 0.5233 | |
| 20 | A | A | 0.8154 | |
| 21 | Y | A | 1.4178 | |
| 22 | T | A | 0.3536 | |
| 23 | A | A | -0.3269 | |
| 24 | Q | A | -1.4772 | |
| 25 | P | A | -1.2440 | |
| 26 | T | A | -1.0567 | |
| 27 | Q | A | -1.3439 | |
| 28 | G | A | -0.5469 | |
| 29 | Y | A | 0.5220 | |
| 30 | A | A | -0.1585 | |
| 31 | Q | A | -1.0908 | |
| 32 | T | A | -0.8557 | |
| 33 | T | A | -0.8265 | |
| 34 | Q | A | -1.0662 | |
| 35 | A | A | -0.2277 | |
| 36 | Y | A | 0.2841 | |
| 37 | G | A | -0.9324 | |
| 38 | Q | A | -1.5219 | |
| 39 | Q | A | -1.5462 | |
| 40 | S | A | -0.7144 | |
| 41 | Y | A | 0.6727 | |
| 42 | G | A | 0.2155 | |
| 43 | T | A | 0.3674 | |
| 44 | Y | A | 0.7801 | |
| 45 | G | A | -0.5611 | |
| 46 | Q | A | -1.3232 | |
| 47 | P | A | -0.7812 | |
| 48 | T | A | -0.9550 | |
| 49 | D | A | -0.6977 | |
| 50 | V | A | 0.7867 | |
| 51 | S | A | 0.2932 | |
| 52 | Y | A | 0.3678 | |
| 53 | T | A | -0.3342 | |
| 54 | Q | A | -1.3767 | |
| 55 | A | A | -1.0650 | |
| 56 | Q | A | -1.5799 | |
| 57 | T | A | -0.8365 | |
| 58 | T | A | -0.2773 | |
| 59 | A | A | 0.1116 | |
| 60 | T | A | 0.2880 | |
| 61 | Y | A | 0.7403 | |
| 62 | G | A | -0.4360 | |
| 63 | Q | A | -0.9550 | |
| 64 | T | A | -0.2677 | |
| 65 | A | A | 0.2916 | |
| 66 | Y | A | 1.1704 | |
| 67 | A | A | 0.7595 | |
| 68 | T | A | 0.5029 | |
| 69 | S | A | 0.3171 | |
| 70 | Y | A | 0.7205 | |
| 71 | G | A | -0.5359 | |
| 72 | Q | A | -1.3692 | |
| 73 | P | A | -1.0952 | |
| 74 | P | A | -0.8524 | |
| 75 | T | A | -0.3391 | |
| 76 | G | A | 0.0819 | |
| 77 | Y | A | 0.9921 | |
| 78 | T | A | 0.3719 | |
| 79 | T | A | 0.0414 | |
| 80 | P | A | -0.2142 | |
| 81 | T | A | -0.3704 | |
| 82 | A | A | -0.4259 | |
| 83 | P | A | -0.6828 | |
| 84 | Q | A | -1.0041 | |
| 85 | A | A | -0.1094 | |
| 86 | Y | A | 0.6173 | |
| 87 | S | A | -0.1425 | |
| 88 | Q | A | -0.8142 | |
| 89 | P | A | -0.2397 | |
| 90 | V | A | 0.6617 | |
| 91 | Q | A | -0.4748 | |
| 92 | G | A | -0.1210 | |
| 93 | Y | A | 0.5936 | |
| 94 | G | A | -0.0797 | |
| 95 | T | A | -0.2845 | |
| 96 | G | A | -0.3021 | |
| 97 | A | A | -0.0042 | |
| 98 | Y | A | 0.3690 | |
| 99 | D | A | -1.1978 | |
| 100 | T | A | -0.8247 | |
| 101 | T | A | -0.5191 | |
| 102 | T | A | -0.1063 | |
| 103 | A | A | 0.3666 | |
| 104 | T | A | 0.7971 | |
| 105 | V | A | 1.6964 | |
| 106 | T | A | 0.8235 | |
| 107 | T | A | 0.0068 | |
| 108 | T | A | -0.6918 | |
| 109 | Q | A | -1.2632 | |
| 110 | A | A | -0.3915 | |
| 111 | S | A | 0.2980 | |
| 112 | Y | A | 1.2514 | |
| 113 | A | A | 0.4481 | |
| 114 | A | A | -0.2784 | |
| 115 | Q | A | -1.2501 | |
| 116 | S | A | -0.4919 | |
| 117 | A | A | 0.2133 | |
| 118 | Y | A | 1.0578 | |
| 119 | G | A | -0.0865 | |
| 120 | T | A | -0.6597 | |
| 121 | Q | A | -1.4418 | |
| 122 | P | A | -0.6022 | |
| 123 | A | A | 0.2005 | |
| 124 | Y | A | 1.1744 | |
| 125 | P | A | 0.6887 | |
| 126 | A | A | 0.7948 | |
| 127 | Y | A | 0.8172 | |
| 128 | G | A | -0.6034 | |
| 129 | Q | A | -1.8099 | |
| 130 | Q | A | -1.9929 | |
| 131 | P | A | -1.1211 | |
| 132 | A | A | -0.3429 | |
| 133 | A | A | 0.0125 | |
| 134 | T | A | -0.0578 | |
| 135 | A | A | -0.1105 | |
| 136 | P | A | -0.6369 | |
| 137 | T | A | -1.1291 | |
| 138 | R | A | -2.3335 | |
| 139 | P | A | -2.1338 | |
| 140 | Q | A | -2.7172 | |
| 141 | D | A | -2.9680 | |
| 142 | G | A | -2.7572 | |
| 143 | N | A | -2.7707 | |
| 144 | K | A | -2.7979 | |
| 145 | P | A | -1.9366 | |
| 146 | T | A | -1.6125 | |
| 147 | E | A | -2.2184 | |
| 148 | T | A | -1.3294 | |
| 149 | S | A | -1.3441 | |
| 150 | Q | A | -1.7816 | |
| 151 | P | A | -1.6411 | |
| 152 | Q | A | -1.7896 | |
| 153 | S | A | -1.1673 | |
| 154 | S | A | -0.6936 | |
| 155 | T | A | -0.5647 | |
| 156 | G | A | -0.4993 | |
| 157 | G | A | -0.3671 | |
| 158 | Y | A | 0.1052 | |
| 159 | N | A | -1.4026 | |
| 160 | Q | A | -1.5907 | |
| 161 | P | A | -0.9647 | |
| 162 | S | A | -0.1372 | |
| 163 | L | A | 1.2311 | |
| 164 | G | A | 0.8777 | |
| 165 | Y | A | 0.9322 | |
| 166 | G | A | -0.4005 | |
| 167 | Q | A | -1.5169 | |
| 168 | S | A | -1.2474 | |
| 169 | N | A | -1.0345 | |
| 170 | Y | A | 0.7754 | |
| 171 | S | A | 0.6401 | |
| 172 | Y | A | 1.2532 | |
| 173 | P | A | 0.2985 | |
| 174 | Q | A | -0.2805 | |
| 175 | V | A | 1.0440 | |
| 176 | P | A | -0.0036 | |
| 177 | G | A | -0.1322 | |
| 178 | S | A | 0.1878 | |
| 179 | Y | A | 1.1969 | |
| 180 | P | A | 0.5881 | |
| 181 | M | A | 0.5222 | |
| 182 | Q | A | -0.5031 | |
| 183 | P | A | 0.2849 | |
| 184 | V | A | 1.3836 | |
| 185 | T | A | 0.6867 | |
| 186 | A | A | 0.1749 | |
| 187 | P | A | -0.4091 | |
| 188 | P | A | -0.1868 | |
| 189 | S | A | 0.1941 | |
| 190 | Y | A | 0.9844 | |
| 191 | P | A | 0.1981 | |
| 192 | P | A | -0.2004 | |
| 193 | T | A | -0.0603 | |
| 194 | S | A | 0.3083 | |
| 195 | Y | A | 1.0483 | |
| 196 | S | A | 0.2610 | |
| 197 | S | A | -0.3443 | |
| 198 | T | A | -0.8576 | |
| 199 | Q | A | -1.4348 | |
| 200 | P | A | -1.0172 | |
| 201 | T | A | -0.3288 | |
| 202 | S | A | -0.0598 | |
| 203 | Y | A | 0.0790 | |
| 204 | D | A | -1.8295 | |
| 205 | Q | A | -1.9755 | |
| 206 | S | A | -1.0959 | |
| 207 | S | A | -0.3097 | |
| 208 | Y | A | 0.6720 | |
| 209 | S | A | -0.6795 | |
| 210 | Q | A | -1.9459 | |
| 211 | Q | A | -2.2169 | |
| 212 | N | A | -1.9570 | |
| 213 | T | A | -0.7356 | |
| 214 | Y | A | 0.3612 | |
| 215 | G | A | -0.6232 | |
| 216 | Q | A | -1.3138 | |
| 217 | P | A | -1.0870 | |
| 218 | S | A | -0.3852 | |
| 219 | S | A | 0.1580 | |
| 220 | Y | A | 0.6469 | |
| 221 | G | A | -0.7385 | |
| 222 | Q | A | -1.7491 | |
| 223 | Q | A | -2.0499 | |
| 224 | S | A | -0.9312 | |
| 225 | S | A | -0.2019 | |
| 226 | Y | A | 0.5319 | |
| 227 | G | A | -0.8122 | |
| 228 | Q | A | -1.7986 | |
| 229 | Q | A | -1.7977 | |
| 230 | S | A | -0.9948 | |
| 231 | S | A | -0.3485 | |
| 232 | Y | A | 0.5686 | |
| 233 | G | A | -0.7485 | |
| 234 | Q | A | -1.8302 | |
| 235 | Q | A | -2.0871 | |
| 236 | P | A | -1.3277 | |
| 237 | P | A | -0.7474 | |
| 238 | T | A | -0.0920 | |
| 239 | S | A | 0.2743 | |
| 240 | Y | A | 0.9960 | |
| 241 | P | A | 0.0828 | |
| 242 | P | A | -0.6636 | |
| 243 | Q | A | -1.5049 | |
| 244 | T | A | -0.9864 | |
| 245 | G | A | -0.5739 | |
| 246 | S | A | 0.1738 | |
| 247 | Y | A | 0.7515 | |
| 248 | S | A | -0.2161 | |
| 249 | Q | A | -1.0872 | |
| 250 | A | A | -0.9042 | |
| 251 | P | A | -0.7608 | |
| 252 | S | A | -0.7316 | |
| 253 | Q | A | -0.8885 | |
| 254 | Y | A | 0.1280 | |
| 255 | S | A | -0.7985 | |
| 256 | Q | A | -1.7751 | |
| 257 | Q | A | -1.8779 | |
| 258 | S | A | -1.1348 | |
| 259 | S | A | -0.5731 | |
| 260 | S | A | -0.1319 | |
| 261 | Y | A | 0.4482 | |
| 262 | G | A | -0.9783 | |
| 263 | Q | A | -2.0590 | |
| 264 | Q | A | -2.4692 | |
| 265 | N | A | -2.2430 | |
| 266 | P | A | -1.3647 | |
| 267 | S | A | -0.7899 | |
| 268 | Y | A | 0.1727 | |
| 269 | D | A | -1.5519 | |
| 270 | S | A | -0.9051 | |
| 271 | V | A | -0.0351 | |
| 272 | R | A | -2.1450 | |
| 273 | R | A | -2.5987 | |
| 274 | G | A | -1.3747 | |
| 275 | A | A | -0.6025 | |
| 276 | W | A | -0.2549 | |
| 277 | G | A | -0.9919 | |
| 278 | N | A | -1.7453 | |
| 279 | N | A | -1.6714 | |
| 280 | M | A | -0.6871 | |
| 281 | N | A | -1.2720 | |
| 282 | S | A | -0.7921 | |
| 283 | G | A | -0.5093 | |
| 284 | L | A | 0.0909 | |
| 285 | N | A | -1.5167 | |
| 286 | K | A | -2.2494 | |
| 287 | S | A | -1.1933 | |
| 288 | P | A | -0.5854 | |
| 289 | P | A | 0.0581 | |
| 290 | L | A | 1.0176 | |
| 291 | G | A | -0.0827 | |
| 292 | G | A | -0.6872 | |
| 293 | A | A | -0.6244 | |
| 294 | Q | A | -0.8051 | |
| 295 | T | A | -0.0220 | |
| 296 | I | A | 0.8212 | |
| 297 | S | A | -0.6582 | |
| 298 | K | A | -2.1352 | |
| 299 | N | A | -2.6779 | |
| 300 | T | A | -2.8131 | |
| 301 | E | A | -3.7020 | |
| 302 | Q | A | -3.4651 | |
| 303 | R | A | -3.4770 | |
| 304 | P | A | -2.6196 | |
| 305 | Q | A | -2.7497 | |
| 306 | P | A | -2.0201 | |
| 307 | D | A | -2.1571 | |
| 308 | P | A | -0.9659 | |
| 309 | Y | A | 0.0838 | |
| 310 | Q | A | -1.1746 | |
| 311 | I | A | -0.5267 | |
| 312 | L | A | 0.0000 | |
| 313 | G | A | -0.6943 | |
| 314 | P | A | -0.8672 | |
| 315 | T | A | 0.0000 | |
| 316 | S | A | -0.9865 | |
| 317 | S | A | -1.5277 | |
| 318 | R | A | -2.3904 | |
| 319 | L | A | -1.4841 | |
| 320 | A | A | -1.3880 | |
| 321 | N | A | -2.1571 | |
| 322 | P | A | -1.4929 | |
| 323 | G | A | -1.3021 | |
| 324 | S | A | -1.4142 | |
| 325 | G | A | -1.4570 | |
| 326 | Q | A | -1.7720 | |
| 327 | I | A | -1.3109 | |
| 328 | Q | A | -0.8661 | |
| 329 | L | A | 0.0000 | |
| 330 | W | A | 0.0000 | |
| 331 | Q | A | -0.3735 | |
| 332 | F | A | 0.0000 | |
| 333 | L | A | 0.0000 | |
| 334 | L | A | 0.0000 | |
| 335 | E | A | -0.8348 | |
| 336 | L | A | 0.0000 | |
| 337 | L | A | 0.0000 | |
| 338 | S | A | -0.9508 | |
| 339 | D | A | -1.7459 | |
| 340 | S | A | -0.9822 | |
| 341 | A | A | -0.6505 | |
| 342 | N | A | -0.7514 | |
| 343 | A | A | -0.6104 | |
| 344 | S | A | -0.5180 | |
| 345 | C | A | 0.0000 | |
| 346 | I | A | 0.0000 | |
| 347 | T | A | -0.6977 | |
| 348 | W | A | -0.6445 | |
| 349 | E | A | -1.1695 | |
| 350 | G | A | -1.0677 | |
| 351 | T | A | -1.0143 | |
| 352 | N | A | -1.7544 | |
| 353 | G | A | 0.0000 | |
| 354 | E | A | -1.1997 | |
| 355 | F | A | 0.0000 | |
| 356 | K | A | -1.0879 | |
| 357 | M | A | 0.0000 | |
| 358 | T | A | -1.0451 | |
| 359 | D | A | -1.5457 | |
| 360 | P | A | -1.8125 | |
| 361 | D | A | -3.0091 | |
| 362 | E | A | -2.2229 | |
| 363 | V | A | 0.0000 | |
| 364 | A | A | 0.0000 | |
| 365 | R | A | -3.3830 | |
| 366 | R | A | -2.8081 | |
| 367 | W | A | 0.0000 | |
| 368 | G | A | 0.0000 | |
| 369 | E | A | -3.5772 | |
| 370 | R | A | -2.8686 | |
| 371 | K | A | -2.3372 | |
| 372 | S | A | -2.1510 | |
| 373 | K | A | -2.6949 | |
| 374 | P | A | -2.4825 | |
| 375 | N | A | -2.3531 | |
| 376 | M | A | -2.5106 | |
| 377 | N | A | -2.6585 | |
| 378 | Y | A | -2.1121 | |
| 379 | D | A | -2.5726 | |
| 380 | K | A | -1.7943 | |
| 381 | L | A | 0.0000 | |
| 382 | S | A | 0.0000 | |
| 383 | R | A | -1.8191 | |
| 384 | A | A | 0.0000 | |
| 385 | L | A | 0.0000 | |
| 386 | R | A | -1.8529 | |
| 387 | Y | A | -0.8077 | |
| 388 | Y | A | 0.0000 | |
| 389 | Y | A | -1.7857 | |
| 390 | D | A | -2.8505 | |
| 391 | K | A | -3.2080 | |
| 392 | N | A | -2.8345 | |
| 393 | I | A | 0.0000 | |
| 394 | M | A | 0.0000 | |
| 395 | T | A | -1.2796 | |
| 396 | K | A | -1.2772 | |
| 397 | V | A | -1.3449 | |
| 398 | H | A | -1.8486 | |
| 399 | G | A | -1.8739 | |
| 400 | K | A | -2.5279 | |
| 401 | R | A | -2.5210 | |
| 402 | Y | A | -1.0868 | |
| 403 | A | A | 0.0000 | |
| 404 | Y | A | 0.0000 | |
| 405 | K | A | -1.0281 | |
| 406 | F | A | 0.0000 | |
| 407 | D | A | -1.4221 | |
| 408 | F | A | 0.0000 | |
| 409 | H | A | -1.6786 | |
| 410 | G | A | -1.8716 | |
| 411 | I | A | 0.0000 | |
| 412 | A | A | -1.0192 | |
| 413 | Q | A | -2.1810 | |
| 414 | A | A | -1.3790 | |
| 415 | L | A | -0.7347 | |
| 416 | Q | A | -1.7811 | |
| 417 | P | A | -1.4357 | |
| 418 | H | A | -1.9939 | |
| 419 | P | A | -1.4461 | |
| 420 | T | A | -1.3809 | |
| 421 | E | A | -1.6979 | |
| 422 | S | A | -0.8169 | |
| 423 | S | A | -0.3336 | |
| 424 | M | A | 0.5995 | |
| 425 | Y | A | 0.9361 | |
| 426 | K | A | -0.2639 | |
| 427 | Y | A | 0.7946 | |
| 428 | P | A | -0.1784 | |
| 429 | S | A | -0.5094 | |
| 430 | D | A | -0.6556 | |
| 431 | I | A | 1.5915 | |
| 432 | S | A | 1.0628 | |
| 433 | Y | A | 2.0144 | |
| 434 | M | A | 2.0207 | |
| 435 | P | A | 0.9255 | |
| 436 | S | A | 0.5902 | |
| 437 | Y | A | 0.7276 | |
| 438 | H | A | -0.8455 | |
| 439 | A | A | -1.0629 | |
| 440 | H | A | -2.2334 | |
| 441 | Q | A | -2.6292 | |
| 442 | Q | A | -2.5516 | |
| 443 | K | A | -2.0175 | |
| 444 | V | A | 0.5753 | |
| 445 | N | A | 0.3693 | |
| 446 | F | A | 2.3647 | |
| 447 | V | A | 2.2941 | |
| 448 | P | A | 0.6210 | |
| 449 | P | A | -0.2034 | |
| 450 | H | A | -0.9746 |
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 | -0.1105 | 5.1495 | View | CSV | PDB |
| 4.5 | -0.1477 | 5.1523 | View | CSV | PDB |
| 5.0 | -0.1889 | 5.1605 | View | CSV | PDB |
| 5.5 | -0.2262 | 5.1805 | View | CSV | PDB |
| 6.0 | -0.2526 | 5.218 | View | CSV | PDB |
| 6.5 | -0.2663 | 5.2705 | View | CSV | PDB |
| 7.0 | -0.2721 | 5.3308 | View | CSV | PDB |
| 7.5 | -0.2754 | 5.3941 | View | CSV | PDB |
| 8.0 | -0.2773 | 5.4582 | View | CSV | PDB |
| 8.5 | -0.2757 | 5.5223 | View | CSV | PDB |
| 9.0 | -0.2682 | 5.5849 | 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