| Chain sequence(s) |
A: MFALPNWGFRNTVHAYHSDNAIKLPLKPLTESKSSSSDDKQFISLDKFVSTRIPDIKDGAKHLLKPYLFNGALQTLYTFKADFHNQYPVYFGREIIDITNDEVIEFKDEFDDLHAGQFTLDYVVDPPTEELNNEFFKKKCLETLPEGYPRLHPRCRYYTDNEINELKNSWVNDDLPISIIVPGLAGGIQEAPIRATCHKLKMQGHHVLVLNQRGCSRSKITTPYLYTGLSTDDLKYILHKLHKRYSSNNKRRQFHAIGYSFGGLQIVNYLAKEGKNSLLTSAITISSPWDLNASMKHISESVSGHYLFEPSVTFFLMRLVKNNMKVLSENPDIFTQEKYDNLKKRIKHSVEFDDEFTCKLVNLPSGRQYYYAASPALRIFNIKTPLLVINSMDDPMISTDYPYLDVIKHPWIYMVTTDLGGHYSFIKNNGDFWFPQIIESWVESWKEIDVQTPNDIDDNNWNIDSKIPYL
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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:51)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b60e9c01b8f311e/tmp/folded.pdb (00:11:51)
[INFO] Main: Simulation completed successfully. (00:19:26)
|
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 | 2.2114 | |
| 2 | F | A | 2.8717 | |
| 3 | A | A | 1.9145 | |
| 4 | L | A | 2.1630 | |
| 5 | P | A | 0.8081 | |
| 6 | N | A | 0.2836 | |
| 7 | W | A | 1.1044 | |
| 8 | G | A | 0.6520 | |
| 9 | F | A | 0.3723 | |
| 10 | R | A | -1.4806 | |
| 11 | N | A | 0.0000 | |
| 12 | T | A | -1.5691 | |
| 13 | V | A | 0.0000 | |
| 14 | H | A | -1.3658 | |
| 15 | A | A | -0.9773 | |
| 16 | Y | A | -0.3135 | |
| 17 | H | A | -0.6872 | |
| 18 | S | A | 0.0000 | |
| 19 | D | A | -2.5812 | |
| 20 | N | A | -2.7080 | |
| 21 | A | A | -2.0023 | |
| 22 | I | A | 0.0000 | |
| 23 | K | A | -2.4873 | |
| 24 | L | A | 0.0000 | |
| 25 | P | A | 0.0000 | |
| 26 | L | A | -1.5036 | |
| 27 | K | A | -1.9381 | |
| 28 | P | A | -1.3576 | |
| 29 | L | A | 0.0757 | |
| 30 | T | A | -0.7393 | |
| 31 | E | A | -2.0085 | |
| 32 | S | A | -1.7311 | |
| 33 | K | A | -2.3017 | |
| 34 | S | A | -1.5195 | |
| 35 | S | A | -1.6327 | |
| 36 | S | A | -1.8293 | |
| 37 | S | A | -2.0080 | |
| 38 | D | A | -3.4460 | |
| 39 | D | A | -3.8656 | |
| 40 | K | A | -3.7352 | |
| 41 | Q | A | -2.4647 | |
| 42 | F | A | -0.9344 | |
| 43 | I | A | 0.0000 | |
| 44 | S | A | -1.5449 | |
| 45 | L | A | 0.0000 | |
| 46 | D | A | -1.8581 | |
| 47 | K | A | -2.0875 | |
| 48 | F | A | 0.0000 | |
| 49 | V | A | 0.0000 | |
| 50 | S | A | -1.7476 | |
| 51 | T | A | -1.1963 | |
| 52 | R | A | -1.2483 | |
| 53 | I | A | 0.0000 | |
| 54 | P | A | -1.5392 | |
| 55 | D | A | -2.3833 | |
| 56 | I | A | 0.0000 | |
| 57 | K | A | -2.7248 | |
| 58 | D | A | -2.7958 | |
| 59 | G | A | -1.9547 | |
| 60 | A | A | -2.2210 | |
| 61 | K | A | -2.6635 | |
| 62 | H | A | -1.3707 | |
| 63 | L | A | -0.8066 | |
| 64 | L | A | 0.0000 | |
| 65 | K | A | -0.5945 | |
| 66 | P | A | 0.3933 | |
| 67 | Y | A | 1.5152 | |
| 68 | L | A | 0.0000 | |
| 69 | F | A | 1.6287 | |
| 70 | N | A | 0.8318 | |
| 71 | G | A | 0.0000 | |
| 72 | A | A | 0.7281 | |
| 73 | L | A | 1.1817 | |
| 74 | Q | A | 0.0000 | |
| 75 | T | A | 0.0000 | |
| 76 | L | A | 0.6781 | |
| 77 | Y | A | 0.1601 | |
| 78 | T | A | 0.0000 | |
| 79 | F | A | 0.2939 | |
| 80 | K | A | -1.3571 | |
| 81 | A | A | -1.2788 | |
| 82 | D | A | -2.4239 | |
| 83 | F | A | 0.0000 | |
| 84 | H | A | -2.0252 | |
| 85 | N | A | -2.1555 | |
| 86 | Q | A | -1.7544 | |
| 87 | Y | A | 0.0000 | |
| 88 | P | A | -0.9178 | |
| 89 | V | A | 0.0000 | |
| 90 | Y | A | -0.3803 | |
| 91 | F | A | 0.0000 | |
| 92 | G | A | 0.0000 | |
| 93 | R | A | 0.0000 | |
| 94 | E | A | -0.4397 | |
| 95 | I | A | -0.2731 | |
| 96 | I | A | 0.0000 | |
| 97 | D | A | -1.5892 | |
| 98 | I | A | 0.0000 | |
| 99 | T | A | -1.6443 | |
| 100 | N | A | -2.0702 | |
| 101 | D | A | -2.4174 | |
| 102 | E | A | -1.8715 | |
| 103 | V | A | -1.5578 | |
| 104 | I | A | -0.6091 | |
| 105 | E | A | -2.4270 | |
| 106 | F | A | -2.3983 | |
| 107 | K | A | -3.3370 | |
| 108 | D | A | -3.4598 | |
| 109 | E | A | -3.2306 | |
| 110 | F | A | 0.0000 | |
| 111 | D | A | -3.0938 | |
| 112 | D | A | -1.9327 | |
| 113 | L | A | 0.0000 | |
| 114 | H | A | -0.6775 | |
| 115 | A | A | -0.9763 | |
| 116 | G | A | 0.0000 | |
| 117 | Q | A | -0.8526 | |
| 118 | F | A | 0.0000 | |
| 119 | T | A | 0.0000 | |
| 120 | L | A | 0.0000 | |
| 121 | D | A | 0.0000 | |
| 122 | Y | A | 0.0000 | |
| 123 | V | A | 0.0000 | |
| 124 | V | A | 0.0000 | |
| 125 | D | A | -1.6806 | |
| 126 | P | A | 0.0000 | |
| 127 | P | A | -0.9982 | |
| 128 | T | A | -0.9867 | |
| 129 | E | A | -1.8635 | |
| 130 | E | A | 0.0000 | |
| 131 | L | A | -0.2921 | |
| 132 | N | A | -1.9025 | |
| 133 | N | A | -2.9686 | |
| 134 | E | A | -3.3498 | |
| 135 | F | A | -2.0400 | |
| 136 | F | A | 0.0000 | |
| 137 | K | A | -3.5633 | |
| 138 | K | A | -3.1908 | |
| 139 | K | A | -2.2522 | |
| 140 | C | A | -1.7061 | |
| 141 | L | A | -1.3073 | |
| 142 | E | A | -2.1421 | |
| 143 | T | A | -0.9581 | |
| 144 | L | A | -0.8965 | |
| 145 | P | A | -1.1611 | |
| 146 | E | A | -1.9231 | |
| 147 | G | A | -1.5129 | |
| 148 | Y | A | -1.2999 | |
| 149 | P | A | -1.6021 | |
| 150 | R | A | -1.8534 | |
| 151 | L | A | -1.1681 | |
| 152 | H | A | 0.0000 | |
| 153 | P | A | -0.9620 | |
| 154 | R | A | -0.8003 | |
| 155 | C | A | 0.0000 | |
| 156 | R | A | 0.0000 | |
| 157 | Y | A | 0.0000 | |
| 158 | Y | A | -0.7188 | |
| 159 | T | A | -1.8757 | |
| 160 | D | A | -3.0778 | |
| 161 | N | A | -3.2774 | |
| 162 | E | A | -2.7401 | |
| 163 | I | A | 0.0000 | |
| 164 | N | A | -3.6801 | |
| 165 | E | A | -3.7209 | |
| 166 | L | A | -2.1506 | |
| 167 | K | A | -2.4668 | |
| 168 | N | A | -2.8202 | |
| 169 | S | A | -1.7877 | |
| 170 | W | A | 0.0000 | |
| 171 | V | A | -1.4455 | |
| 172 | N | A | -1.9132 | |
| 173 | D | A | -1.8379 | |
| 174 | D | A | -2.6193 | |
| 175 | L | A | -1.0081 | |
| 176 | P | A | 0.0000 | |
| 177 | I | A | 0.0000 | |
| 178 | S | A | 0.0000 | |
| 179 | I | A | 0.0000 | |
| 180 | I | A | 0.0000 | |
| 181 | V | A | 0.0000 | |
| 182 | P | A | 0.0000 | |
| 183 | G | A | 0.0000 | |
| 184 | L | A | 0.7685 | |
| 185 | A | A | 0.2999 | |
| 186 | G | A | 0.0000 | |
| 187 | G | A | 0.0000 | |
| 188 | I | A | 0.0000 | |
| 189 | Q | A | -0.8688 | |
| 190 | E | A | -0.3629 | |
| 191 | A | A | -0.7222 | |
| 192 | P | A | 0.0000 | |
| 193 | I | A | 0.0000 | |
| 194 | R | A | 0.0000 | |
| 195 | A | A | 0.0000 | |
| 196 | T | A | 0.0000 | |
| 197 | C | A | 0.0000 | |
| 198 | H | A | -0.4699 | |
| 199 | K | A | -0.7115 | |
| 200 | L | A | 0.0000 | |
| 201 | K | A | -0.6824 | |
| 202 | M | A | 0.1421 | |
| 203 | Q | A | -0.9026 | |
| 204 | G | A | -0.5826 | |
| 205 | H | A | 0.0000 | |
| 206 | H | A | -0.3180 | |
| 207 | V | A | 0.0000 | |
| 208 | L | A | 0.0000 | |
| 209 | V | A | 0.0000 | |
| 210 | L | A | 0.0000 | |
| 211 | N | A | 0.0000 | |
| 212 | Q | A | 0.0000 | |
| 213 | R | A | 0.0000 | |
| 214 | G | A | -0.8560 | |
| 215 | C | A | 0.0000 | |
| 216 | S | A | 0.0000 | |
| 217 | R | A | -2.0192 | |
| 218 | S | A | 0.0000 | |
| 219 | K | A | -1.2448 | |
| 220 | I | A | 0.0000 | |
| 221 | T | A | -0.6337 | |
| 222 | T | A | -0.5471 | |
| 223 | P | A | -0.9290 | |
| 224 | Y | A | 0.0000 | |
| 225 | L | A | 0.0000 | |
| 226 | Y | A | 0.0000 | |
| 227 | T | A | 0.0000 | |
| 228 | G | A | 0.0000 | |
| 229 | L | A | 0.0832 | |
| 230 | S | A | -0.2960 | |
| 231 | T | A | 0.0000 | |
| 232 | D | A | 0.0000 | |
| 233 | D | A | -0.4207 | |
| 234 | L | A | 0.0000 | |
| 235 | K | A | -0.5276 | |
| 236 | Y | A | 0.0000 | |
| 237 | I | A | 0.0000 | |
| 238 | L | A | 0.0000 | |
| 239 | H | A | -1.3836 | |
| 240 | K | A | -2.2421 | |
| 241 | L | A | 0.0000 | |
| 242 | H | A | -2.1960 | |
| 243 | K | A | -3.0917 | |
| 244 | R | A | -3.1488 | |
| 245 | Y | A | 0.0000 | |
| 246 | S | A | -2.6708 | |
| 247 | S | A | -2.5004 | |
| 248 | N | A | -2.4699 | |
| 249 | N | A | -2.7900 | |
| 250 | K | A | -3.1075 | |
| 251 | R | A | -3.2151 | |
| 252 | R | A | 0.0000 | |
| 253 | Q | A | 0.0000 | |
| 254 | F | A | 0.0000 | |
| 255 | H | A | 0.0000 | |
| 256 | A | A | 0.0000 | |
| 257 | I | A | 0.0000 | |
| 258 | G | A | 0.0000 | |
| 259 | Y | A | 0.0000 | |
| 260 | S | A | 0.0000 | |
| 261 | F | A | 0.3547 | |
| 262 | G | A | 0.0000 | |
| 263 | G | A | 0.0000 | |
| 264 | L | A | 0.0000 | |
| 265 | Q | A | 0.0000 | |
| 266 | I | A | 0.0000 | |
| 267 | V | A | 0.0000 | |
| 268 | N | A | 0.0000 | |
| 269 | Y | A | 0.0000 | |
| 270 | L | A | 0.0000 | |
| 271 | A | A | 0.0000 | |
| 272 | K | A | -1.5924 | |
| 273 | E | A | -1.5537 | |
| 274 | G | A | -1.7163 | |
| 275 | K | A | -2.2420 | |
| 276 | N | A | -2.1069 | |
| 277 | S | A | 0.0000 | |
| 278 | L | A | -0.4066 | |
| 279 | L | A | 0.0000 | |
| 280 | T | A | 0.0000 | |
| 281 | S | A | 0.0000 | |
| 282 | A | A | 0.0000 | |
| 283 | I | A | 0.0000 | |
| 284 | T | A | 0.0000 | |
| 285 | I | A | 0.0000 | |
| 286 | S | A | 0.0000 | |
| 287 | S | A | 0.0000 | |
| 288 | P | A | 0.0000 | |
| 289 | W | A | 0.0000 | |
| 290 | D | A | -0.6608 | |
| 291 | L | A | 0.0000 | |
| 292 | N | A | 0.0000 | |
| 293 | A | A | -1.0422 | |
| 294 | S | A | 0.0000 | |
| 295 | M | A | -1.2132 | |
| 296 | K | A | -2.3012 | |
| 297 | H | A | -1.6750 | |
| 298 | I | A | 0.0000 | |
| 299 | S | A | -1.4935 | |
| 300 | E | A | -1.9644 | |
| 301 | S | A | -0.0378 | |
| 302 | V | A | 1.6050 | |
| 303 | S | A | 1.1617 | |
| 304 | G | A | 0.0000 | |
| 305 | H | A | -0.0390 | |
| 306 | Y | A | 1.7215 | |
| 307 | L | A | 1.6989 | |
| 308 | F | A | 0.0000 | |
| 309 | E | A | 0.0000 | |
| 310 | P | A | 0.6575 | |
| 311 | S | A | 1.3404 | |
| 312 | V | A | 1.2280 | |
| 313 | T | A | 0.0000 | |
| 314 | F | A | 1.8666 | |
| 315 | F | A | 1.8503 | |
| 316 | L | A | 0.0000 | |
| 317 | M | A | 0.0000 | |
| 318 | R | A | -1.2193 | |
| 319 | L | A | 0.0000 | |
| 320 | V | A | 0.0000 | |
| 321 | K | A | -2.6950 | |
| 322 | N | A | -2.8153 | |
| 323 | N | A | -1.9460 | |
| 324 | M | A | 0.0000 | |
| 325 | K | A | -2.4824 | |
| 326 | V | A | -1.5432 | |
| 327 | L | A | 0.0000 | |
| 328 | S | A | -2.0783 | |
| 329 | E | A | -2.6386 | |
| 330 | N | A | -1.9726 | |
| 331 | P | A | -2.0914 | |
| 332 | D | A | -2.5018 | |
| 333 | I | A | 0.0000 | |
| 334 | F | A | 0.0000 | |
| 335 | T | A | -2.6138 | |
| 336 | Q | A | -2.9129 | |
| 337 | E | A | -3.7021 | |
| 338 | K | A | -3.5756 | |
| 339 | Y | A | 0.0000 | |
| 340 | D | A | -4.3917 | |
| 341 | N | A | -3.9483 | |
| 342 | L | A | 0.0000 | |
| 343 | K | A | -3.8962 | |
| 344 | K | A | -3.7834 | |
| 345 | R | A | -3.0278 | |
| 346 | I | A | -1.9950 | |
| 347 | K | A | -2.2397 | |
| 348 | H | A | -1.3242 | |
| 349 | S | A | -0.2756 | |
| 350 | V | A | -0.8747 | |
| 351 | E | A | -1.1456 | |
| 352 | F | A | 0.0000 | |
| 353 | D | A | 0.0000 | |
| 354 | D | A | -1.6028 | |
| 355 | E | A | -1.1524 | |
| 356 | F | A | 0.0000 | |
| 357 | T | A | 0.0000 | |
| 358 | C | A | 0.0000 | |
| 359 | K | A | -1.5387 | |
| 360 | L | A | -0.5568 | |
| 361 | V | A | -0.4579 | |
| 362 | N | A | -1.2901 | |
| 363 | L | A | -0.9534 | |
| 364 | P | A | -1.0270 | |
| 365 | S | A | -1.3240 | |
| 366 | G | A | 0.0000 | |
| 367 | R | A | -1.3352 | |
| 368 | Q | A | -0.9230 | |
| 369 | Y | A | 0.0000 | |
| 370 | Y | A | 0.0000 | |
| 371 | Y | A | 0.3813 | |
| 372 | A | A | 0.3527 | |
| 373 | A | A | 0.0000 | |
| 374 | S | A | 0.0000 | |
| 375 | P | A | 0.0000 | |
| 376 | A | A | -0.0376 | |
| 377 | L | A | 0.2279 | |
| 378 | R | A | -0.9249 | |
| 379 | I | A | 0.0000 | |
| 380 | F | A | -1.2003 | |
| 381 | N | A | -1.9605 | |
| 382 | I | A | 0.0000 | |
| 383 | K | A | -1.3357 | |
| 384 | T | A | 0.0000 | |
| 385 | P | A | 0.0000 | |
| 386 | L | A | 0.0000 | |
| 387 | L | A | 0.0000 | |
| 388 | V | A | 0.0000 | |
| 389 | I | A | 0.0000 | |
| 390 | N | A | 0.0000 | |
| 391 | S | A | 0.0000 | |
| 392 | M | A | -0.4051 | |
| 393 | D | A | -0.2533 | |
| 394 | D | A | 0.0000 | |
| 395 | P | A | 0.0000 | |
| 396 | M | A | -0.0648 | |
| 397 | I | A | 0.0000 | |
| 398 | S | A | 0.0000 | |
| 399 | T | A | -0.9325 | |
| 400 | D | A | -1.8522 | |
| 401 | Y | A | 0.0000 | |
| 402 | P | A | 0.0750 | |
| 403 | Y | A | 0.5679 | |
| 404 | L | A | 1.3238 | |
| 405 | D | A | 0.0546 | |
| 406 | V | A | 0.0000 | |
| 407 | I | A | -0.0112 | |
| 408 | K | A | -1.3718 | |
| 409 | H | A | 0.0000 | |
| 410 | P | A | 0.0000 | |
| 411 | W | A | 0.0000 | |
| 412 | I | A | 0.0000 | |
| 413 | Y | A | 0.0000 | |
| 414 | M | A | 0.0000 | |
| 415 | V | A | 0.0000 | |
| 416 | T | A | 0.0000 | |
| 417 | T | A | 0.0000 | |
| 418 | D | A | -0.6454 | |
| 419 | L | A | 0.0000 | |
| 420 | G | A | 0.0000 | |
| 421 | G | A | 0.0000 | |
| 422 | H | A | 0.0000 | |
| 423 | Y | A | 0.0000 | |
| 424 | S | A | 0.0000 | |
| 425 | F | A | 0.0000 | |
| 426 | I | A | 0.0000 | |
| 427 | K | A | -1.2267 | |
| 428 | N | A | -1.6463 | |
| 429 | N | A | -2.0107 | |
| 430 | G | A | -1.4356 | |
| 431 | D | A | -1.2750 | |
| 432 | F | A | 0.0000 | |
| 433 | W | A | 0.0000 | |
| 434 | F | A | 0.0000 | |
| 435 | P | A | 0.0000 | |
| 436 | Q | A | -0.9920 | |
| 437 | I | A | 0.0000 | |
| 438 | I | A | 0.0000 | |
| 439 | E | A | 0.0000 | |
| 440 | S | A | -0.6407 | |
| 441 | W | A | 0.0000 | |
| 442 | V | A | 0.0000 | |
| 443 | E | A | -1.0406 | |
| 444 | S | A | -1.0093 | |
| 445 | W | A | 0.0000 | |
| 446 | K | A | -2.1778 | |
| 447 | E | A | -1.9290 | |
| 448 | I | A | 0.0000 | |
| 449 | D | A | -2.1073 | |
| 450 | V | A | 0.0000 | |
| 451 | Q | A | 0.0000 | |
| 452 | T | A | -1.1672 | |
| 453 | P | A | 0.0000 | |
| 454 | N | A | -2.2704 | |
| 455 | D | A | -1.6941 | |
| 456 | I | A | 0.0000 | |
| 457 | D | A | -3.1267 | |
| 458 | D | A | 0.0000 | |
| 459 | N | A | -2.8939 | |
| 460 | N | A | -2.4129 | |
| 461 | W | A | -1.6697 | |
| 462 | N | A | -1.9250 | |
| 463 | I | A | -1.3518 | |
| 464 | D | A | -2.3196 | |
| 465 | S | A | -1.6604 | |
| 466 | K | A | -1.5148 | |
| 467 | I | A | 0.4149 | |
| 468 | P | A | 0.7570 | |
| 469 | Y | A | 1.9111 | |
| 470 | L | A | 2.1974 |
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 | -0.6019 | 5.8169 | View | CSV | PDB |
| 4.5 | -0.6691 | 5.8169 | View | CSV | PDB |
| 5.0 | -0.7466 | 5.8169 | View | CSV | PDB |
| 5.5 | -0.8207 | 5.8169 | View | CSV | PDB |
| 6.0 | -0.8757 | 5.8169 | View | CSV | PDB |
| 6.5 | -0.9013 | 5.8169 | View | CSV | PDB |
| 7.0 | -0.8991 | 5.8169 | View | CSV | PDB |
| 7.5 | -0.8787 | 5.8169 | View | CSV | PDB |
| 8.0 | -0.8468 | 5.8169 | View | CSV | PDB |
| 8.5 | -0.8041 | 5.8169 | View | CSV | PDB |
| 9.0 | -0.7488 | 5.8169 | 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