| Chain sequence(s) |
A: MKAILIPFLSLLIPLTPQSAFAQSEPELKLESVVIVSRHGVRAPTKATQLMQDVTPDAWPTWPVKLGWLTPRGGELIAYLGHYQRQRLVADGLLAKKGCPQSGQVAIIADVDERTRKTGEAFAAGLAPDCAITVHTQADTSSPDPLFNPLKTGVCQLDNANVTDAILSRAGGSIADFTGHRQTAFRELERVLNFPQSNLCLKREKQDESCSLTQALPSELKVSADNVSLTGAVSLASMLTEIFLLQQAQGMPEPGWGRITDSHQWNTLLSLHNAQFYLLQRTPEVARSRATPLLDLIKTALTPHPPQKQAYGVTLPTSVLFIAGHDTNLANLGGALELNWTLPGQPDNTPPGGELVFERWRRLSDNSQWIQVSLVFQTLQQMRDKTPLSLNTPPGEVKLTLAGCEERNAQGMCSLAGFTQIVNEARIPACSL
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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:07)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f62c86b97df3a8/tmp/folded.pdb (00:08:07)
[INFO] Main: Simulation completed successfully. (00:11:58)
|
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 | 0.4482 | |
| 2 | K | A | -0.5250 | |
| 3 | A | A | 1.0717 | |
| 4 | I | A | 2.9804 | |
| 5 | L | A | 3.4765 | |
| 6 | I | A | 3.8356 | |
| 7 | P | A | 2.6371 | |
| 8 | F | A | 3.3878 | |
| 9 | L | A | 3.1717 | |
| 10 | S | A | 2.4387 | |
| 11 | L | A | 3.3695 | |
| 12 | L | A | 3.5314 | |
| 13 | I | A | 3.4358 | |
| 14 | P | A | 1.9975 | |
| 15 | L | A | 1.8806 | |
| 16 | T | A | 0.3951 | |
| 17 | P | A | -0.5360 | |
| 18 | Q | A | -0.9419 | |
| 19 | S | A | -0.2795 | |
| 20 | A | A | 0.3613 | |
| 21 | F | A | 1.3930 | |
| 22 | A | A | 0.0668 | |
| 23 | Q | A | -1.2309 | |
| 24 | S | A | -1.7421 | |
| 25 | E | A | -2.8040 | |
| 26 | P | A | -2.3422 | |
| 27 | E | A | -2.7558 | |
| 28 | L | A | 0.0000 | |
| 29 | K | A | -1.6753 | |
| 30 | L | A | 0.0000 | |
| 31 | E | A | -0.7497 | |
| 32 | S | A | 0.0000 | |
| 33 | V | A | 0.0000 | |
| 34 | V | A | 0.0000 | |
| 35 | I | A | 0.0000 | |
| 36 | V | A | 0.0000 | |
| 37 | S | A | 0.0000 | |
| 38 | R | A | 0.0000 | |
| 39 | H | A | 0.0000 | |
| 40 | G | A | 0.0000 | |
| 41 | V | A | 0.0000 | |
| 42 | R | A | 0.0000 | |
| 43 | A | A | 0.0000 | |
| 44 | P | A | 0.0000 | |
| 45 | T | A | -0.4664 | |
| 46 | K | A | -1.3563 | |
| 47 | A | A | -0.6748 | |
| 48 | T | A | -0.9154 | |
| 49 | Q | A | -1.3311 | |
| 50 | L | A | -0.3129 | |
| 51 | M | A | 0.0000 | |
| 52 | Q | A | -1.0295 | |
| 53 | D | A | -1.0667 | |
| 54 | V | A | 0.0000 | |
| 55 | T | A | 0.0000 | |
| 56 | P | A | -1.0726 | |
| 57 | D | A | -0.7564 | |
| 58 | A | A | -0.1946 | |
| 59 | W | A | -0.0233 | |
| 60 | P | A | -0.2897 | |
| 61 | T | A | -0.0973 | |
| 62 | W | A | -0.0484 | |
| 63 | P | A | -0.3082 | |
| 64 | V | A | -0.2473 | |
| 65 | K | A | -1.0822 | |
| 66 | L | A | 0.0031 | |
| 67 | G | A | -0.1337 | |
| 68 | W | A | 0.0006 | |
| 69 | L | A | 0.0000 | |
| 70 | T | A | 0.0000 | |
| 71 | P | A | -0.7112 | |
| 72 | R | A | -0.9747 | |
| 73 | G | A | 0.0000 | |
| 74 | G | A | -1.2031 | |
| 75 | E | A | -1.2854 | |
| 76 | L | A | 0.0000 | |
| 77 | I | A | 0.0000 | |
| 78 | A | A | -0.7785 | |
| 79 | Y | A | -0.4864 | |
| 80 | L | A | 0.0000 | |
| 81 | G | A | 0.0000 | |
| 82 | H | A | -0.6944 | |
| 83 | Y | A | 0.0000 | |
| 84 | Q | A | 0.0000 | |
| 85 | R | A | -0.8079 | |
| 86 | Q | A | -0.9340 | |
| 87 | R | A | -0.4868 | |
| 88 | L | A | 0.0000 | |
| 89 | V | A | -1.0347 | |
| 90 | A | A | -0.5649 | |
| 91 | D | A | -0.8988 | |
| 92 | G | A | -0.9813 | |
| 93 | L | A | -0.5674 | |
| 94 | L | A | 0.0000 | |
| 95 | A | A | -1.5432 | |
| 96 | K | A | -2.5783 | |
| 97 | K | A | -2.5384 | |
| 98 | G | A | -1.6503 | |
| 99 | C | A | -0.6682 | |
| 100 | P | A | -0.9054 | |
| 101 | Q | A | -1.3550 | |
| 102 | S | A | -0.9371 | |
| 103 | G | A | -0.9701 | |
| 104 | Q | A | -0.7895 | |
| 105 | V | A | 0.0000 | |
| 106 | A | A | 0.0000 | |
| 107 | I | A | 0.0000 | |
| 108 | I | A | 0.0000 | |
| 109 | A | A | 0.0000 | |
| 110 | D | A | 0.0000 | |
| 111 | V | A | -0.7483 | |
| 112 | D | A | -0.9353 | |
| 113 | E | A | -0.8595 | |
| 114 | R | A | -0.9949 | |
| 115 | T | A | 0.0000 | |
| 116 | R | A | -1.7233 | |
| 117 | K | A | -2.0087 | |
| 118 | T | A | 0.0000 | |
| 119 | G | A | 0.0000 | |
| 120 | E | A | -2.2259 | |
| 121 | A | A | -1.4223 | |
| 122 | F | A | 0.0000 | |
| 123 | A | A | 0.0000 | |
| 124 | A | A | -1.0387 | |
| 125 | G | A | 0.0000 | |
| 126 | L | A | 0.0000 | |
| 127 | A | A | 0.0000 | |
| 128 | P | A | -0.9787 | |
| 129 | D | A | -1.7093 | |
| 130 | C | A | -0.5679 | |
| 131 | A | A | -0.2874 | |
| 132 | I | A | -0.3445 | |
| 133 | T | A | -0.1769 | |
| 134 | V | A | -0.4387 | |
| 135 | H | A | -0.3341 | |
| 136 | T | A | -0.4762 | |
| 137 | Q | A | -0.6793 | |
| 138 | A | A | -0.7708 | |
| 139 | D | A | -1.5695 | |
| 140 | T | A | -1.0003 | |
| 141 | S | A | -0.8075 | |
| 142 | S | A | -0.7101 | |
| 143 | P | A | -0.8557 | |
| 144 | D | A | 0.0000 | |
| 145 | P | A | -0.2046 | |
| 146 | L | A | 0.0000 | |
| 147 | F | A | 0.0000 | |
| 148 | N | A | -1.0733 | |
| 149 | P | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | K | A | -2.6718 | |
| 152 | T | A | -1.3474 | |
| 153 | G | A | -1.3360 | |
| 154 | V | A | 0.0212 | |
| 155 | C | A | -0.8292 | |
| 156 | Q | A | -2.4658 | |
| 157 | L | A | 0.0000 | |
| 158 | D | A | -2.9935 | |
| 159 | N | A | -2.9211 | |
| 160 | A | A | -1.8870 | |
| 161 | N | A | -2.7439 | |
| 162 | V | A | 0.0000 | |
| 163 | T | A | -1.9900 | |
| 164 | D | A | -2.5029 | |
| 165 | A | A | -1.5711 | |
| 166 | I | A | 0.0000 | |
| 167 | L | A | -1.0551 | |
| 168 | S | A | -1.1124 | |
| 169 | R | A | -0.9440 | |
| 170 | A | A | 0.0000 | |
| 171 | G | A | -1.2889 | |
| 172 | G | A | -1.2843 | |
| 173 | S | A | -1.2495 | |
| 174 | I | A | 0.0000 | |
| 175 | A | A | -1.2549 | |
| 176 | D | A | -1.9907 | |
| 177 | F | A | 0.0000 | |
| 178 | T | A | 0.0000 | |
| 179 | G | A | -1.7399 | |
| 180 | H | A | -1.9931 | |
| 181 | R | A | -1.8441 | |
| 182 | Q | A | -1.8563 | |
| 183 | T | A | -1.4319 | |
| 184 | A | A | 0.0000 | |
| 185 | F | A | 0.0000 | |
| 186 | R | A | -2.4262 | |
| 187 | E | A | -1.6483 | |
| 188 | L | A | 0.0000 | |
| 189 | E | A | 0.0000 | |
| 190 | R | A | -1.6359 | |
| 191 | V | A | 0.0000 | |
| 192 | L | A | 0.0000 | |
| 193 | N | A | -1.4292 | |
| 194 | F | A | 0.0000 | |
| 195 | P | A | -0.7745 | |
| 196 | Q | A | -1.2851 | |
| 197 | S | A | 0.0000 | |
| 198 | N | A | -0.9094 | |
| 199 | L | A | -0.3745 | |
| 200 | C | A | 0.0000 | |
| 201 | L | A | -0.4660 | |
| 202 | K | A | -2.0274 | |
| 203 | R | A | -2.4784 | |
| 204 | E | A | -3.5329 | |
| 205 | K | A | -4.2960 | |
| 206 | Q | A | -4.0419 | |
| 207 | D | A | -4.0647 | |
| 208 | E | A | -3.6813 | |
| 209 | S | A | -2.0680 | |
| 210 | C | A | -1.3519 | |
| 211 | S | A | -1.0518 | |
| 212 | L | A | 0.0000 | |
| 213 | T | A | -0.9663 | |
| 214 | Q | A | -1.4402 | |
| 215 | A | A | -0.6948 | |
| 216 | L | A | -0.4958 | |
| 217 | P | A | -0.9546 | |
| 218 | S | A | -1.3222 | |
| 219 | E | A | -2.1994 | |
| 220 | L | A | 0.0000 | |
| 221 | K | A | -2.2877 | |
| 222 | V | A | -1.8318 | |
| 223 | S | A | -1.7845 | |
| 224 | A | A | -2.2600 | |
| 225 | D | A | -3.2129 | |
| 226 | N | A | -2.5050 | |
| 227 | V | A | 0.0000 | |
| 228 | S | A | -1.0826 | |
| 229 | L | A | 0.0000 | |
| 230 | T | A | -1.0143 | |
| 231 | G | A | -0.6456 | |
| 232 | A | A | 0.0000 | |
| 233 | V | A | 0.0000 | |
| 234 | S | A | -0.2594 | |
| 235 | L | A | 0.0000 | |
| 236 | A | A | 0.0000 | |
| 237 | S | A | 0.0000 | |
| 238 | M | A | -0.0056 | |
| 239 | L | A | 0.0000 | |
| 240 | T | A | 0.0000 | |
| 241 | E | A | 0.0000 | |
| 242 | I | A | 0.0000 | |
| 243 | F | A | 0.0000 | |
| 244 | L | A | 0.0000 | |
| 245 | L | A | 0.0000 | |
| 246 | Q | A | 0.0000 | |
| 247 | Q | A | -1.0465 | |
| 248 | A | A | 0.0000 | |
| 249 | Q | A | -0.7425 | |
| 250 | G | A | -1.2975 | |
| 251 | M | A | -0.7399 | |
| 252 | P | A | -1.1928 | |
| 253 | E | A | -2.0944 | |
| 254 | P | A | 0.0000 | |
| 255 | G | A | 0.0000 | |
| 256 | W | A | -0.8112 | |
| 257 | G | A | -1.1819 | |
| 258 | R | A | -1.1639 | |
| 259 | I | A | 0.0000 | |
| 260 | T | A | -1.1777 | |
| 261 | D | A | -1.7724 | |
| 262 | S | A | -1.7046 | |
| 263 | H | A | -1.9682 | |
| 264 | Q | A | -1.5968 | |
| 265 | W | A | 0.0000 | |
| 266 | N | A | -1.9938 | |
| 267 | T | A | -1.3408 | |
| 268 | L | A | 0.0000 | |
| 269 | L | A | 0.0000 | |
| 270 | S | A | -0.6655 | |
| 271 | L | A | 0.0000 | |
| 272 | H | A | 0.0000 | |
| 273 | N | A | -0.3707 | |
| 274 | A | A | 0.0000 | |
| 275 | Q | A | -0.0230 | |
| 276 | F | A | 0.1591 | |
| 277 | Y | A | 0.2542 | |
| 278 | L | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | Q | A | 0.0000 | |
| 281 | R | A | -0.6737 | |
| 282 | T | A | 0.0000 | |
| 283 | P | A | -1.0851 | |
| 284 | E | A | -1.9786 | |
| 285 | V | A | 0.0000 | |
| 286 | A | A | 0.0000 | |
| 287 | R | A | -1.1677 | |
| 288 | S | A | 0.0000 | |
| 289 | R | A | 0.0000 | |
| 290 | A | A | 0.0000 | |
| 291 | T | A | 0.0000 | |
| 292 | P | A | 0.0000 | |
| 293 | L | A | 0.0000 | |
| 294 | L | A | 0.0000 | |
| 295 | D | A | -0.4375 | |
| 296 | L | A | 0.0000 | |
| 297 | I | A | 0.0000 | |
| 298 | K | A | -0.5412 | |
| 299 | T | A | -0.4310 | |
| 300 | A | A | 0.0000 | |
| 301 | L | A | 0.0000 | |
| 302 | T | A | -0.2986 | |
| 303 | P | A | -0.5294 | |
| 304 | H | A | -0.8125 | |
| 305 | P | A | -0.8933 | |
| 306 | P | A | -1.5582 | |
| 307 | Q | A | -2.5406 | |
| 308 | K | A | -2.8208 | |
| 309 | Q | A | -2.0855 | |
| 310 | A | A | -0.6054 | |
| 311 | Y | A | -0.3952 | |
| 312 | G | A | -1.1041 | |
| 313 | V | A | 0.0000 | |
| 314 | T | A | -1.7211 | |
| 315 | L | A | 0.0000 | |
| 316 | P | A | -0.9769 | |
| 317 | T | A | -0.4559 | |
| 318 | S | A | -0.3569 | |
| 319 | V | A | 0.0000 | |
| 320 | L | A | 0.0000 | |
| 321 | F | A | 0.0000 | |
| 322 | I | A | 0.0000 | |
| 323 | A | A | 0.0000 | |
| 324 | G | A | 0.0000 | |
| 325 | H | A | -0.2030 | |
| 326 | D | A | 0.0000 | |
| 327 | T | A | -0.0791 | |
| 328 | N | A | 0.0000 | |
| 329 | L | A | 0.0000 | |
| 330 | A | A | 0.0000 | |
| 331 | N | A | 0.0000 | |
| 332 | L | A | 0.0000 | |
| 333 | G | A | 0.0000 | |
| 334 | G | A | -1.1296 | |
| 335 | A | A | -1.2240 | |
| 336 | L | A | 0.0000 | |
| 337 | E | A | -2.1185 | |
| 338 | L | A | 0.0000 | |
| 339 | N | A | -1.7481 | |
| 340 | W | A | 0.0000 | |
| 341 | T | A | -0.4624 | |
| 342 | L | A | 0.0000 | |
| 343 | P | A | -0.6468 | |
| 344 | G | A | -1.0608 | |
| 345 | Q | A | 0.0000 | |
| 346 | P | A | -0.9349 | |
| 347 | D | A | 0.0000 | |
| 348 | N | A | -0.4394 | |
| 349 | T | A | 0.0000 | |
| 350 | P | A | 0.0000 | |
| 351 | P | A | 0.0000 | |
| 352 | G | A | 0.0000 | |
| 353 | G | A | 0.0000 | |
| 354 | E | A | 0.0000 | |
| 355 | L | A | 0.0000 | |
| 356 | V | A | 0.0000 | |
| 357 | F | A | 0.0000 | |
| 358 | E | A | 0.0000 | |
| 359 | R | A | 0.0000 | |
| 360 | W | A | -0.8502 | |
| 361 | R | A | -1.7874 | |
| 362 | R | A | -2.0799 | |
| 363 | L | A | -1.5373 | |
| 364 | S | A | -1.6211 | |
| 365 | D | A | -2.6678 | |
| 366 | N | A | -2.3478 | |
| 367 | S | A | -1.4841 | |
| 368 | Q | A | -1.0169 | |
| 369 | W | A | 0.0000 | |
| 370 | I | A | 0.0000 | |
| 371 | Q | A | -0.5774 | |
| 372 | V | A | 0.0000 | |
| 373 | S | A | 0.0000 | |
| 374 | L | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | F | A | 0.0000 | |
| 377 | Q | A | 0.0000 | |
| 378 | T | A | -1.0544 | |
| 379 | L | A | 0.0000 | |
| 380 | Q | A | -2.1460 | |
| 381 | Q | A | -1.7468 | |
| 382 | M | A | 0.0000 | |
| 383 | R | A | -2.0452 | |
| 384 | D | A | -2.7435 | |
| 385 | K | A | -2.1045 | |
| 386 | T | A | -1.3226 | |
| 387 | P | A | -0.8505 | |
| 388 | L | A | 0.0000 | |
| 389 | S | A | -0.4081 | |
| 390 | L | A | -0.0144 | |
| 391 | N | A | -0.9028 | |
| 392 | T | A | -0.5213 | |
| 393 | P | A | -0.4431 | |
| 394 | P | A | 0.0000 | |
| 395 | G | A | -0.6882 | |
| 396 | E | A | -1.3626 | |
| 397 | V | A | -1.0824 | |
| 398 | K | A | -1.8101 | |
| 399 | L | A | -1.2109 | |
| 400 | T | A | -0.9001 | |
| 401 | L | A | 0.0000 | |
| 402 | A | A | -1.0710 | |
| 403 | G | A | -1.5259 | |
| 404 | C | A | 0.0000 | |
| 405 | E | A | -2.9807 | |
| 406 | E | A | -3.1106 | |
| 407 | R | A | -2.3431 | |
| 408 | N | A | -1.3640 | |
| 409 | A | A | -0.8196 | |
| 410 | Q | A | -1.4911 | |
| 411 | G | A | -1.5568 | |
| 412 | M | A | 0.0000 | |
| 413 | C | A | 0.0000 | |
| 414 | S | A | 0.0000 | |
| 415 | L | A | -0.4371 | |
| 416 | A | A | -0.4801 | |
| 417 | G | A | -1.4822 | |
| 418 | F | A | 0.0000 | |
| 419 | T | A | -1.1217 | |
| 420 | Q | A | -1.9932 | |
| 421 | I | A | -1.6370 | |
| 422 | V | A | 0.0000 | |
| 423 | N | A | -2.4523 | |
| 424 | E | A | -2.6863 | |
| 425 | A | A | 0.0000 | |
| 426 | R | A | -1.2098 | |
| 427 | I | A | -0.4176 | |
| 428 | P | A | -0.2956 | |
| 429 | A | A | 0.2573 | |
| 430 | C | A | 0.0000 | |
| 431 | S | A | 0.7874 | |
| 432 | L | A | 1.5966 |
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 | -0.1999 | 6.8518 | View | CSV | PDB |
| 4.5 | -0.251 | 6.8518 | View | CSV | PDB |
| 5.0 | -0.3112 | 6.8518 | View | CSV | PDB |
| 5.5 | -0.3708 | 6.8518 | View | CSV | PDB |
| 6.0 | -0.4194 | 6.8518 | View | CSV | PDB |
| 6.5 | -0.4495 | 6.8518 | View | CSV | PDB |
| 7.0 | -0.4603 | 6.8518 | View | CSV | PDB |
| 7.5 | -0.4571 | 6.8518 | View | CSV | PDB |
| 8.0 | -0.4452 | 6.8518 | View | CSV | PDB |
| 8.5 | -0.426 | 6.8518 | View | CSV | PDB |
| 9.0 | -0.3993 | 6.8518 | 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