| Chain sequence(s) |
A: VPLLLLGVLFLASLSVSFGIVHRGHQESQEESEPRGQNNPFYFDSDRWFHTLFRNQYGHLRVLQRFDQRSKQIQNLENYRVVEFQSKPNTLLLPHHADADFLLVVLNGRAILTLVNPDGRDSYILEQGHAQKTPAGTTFFLVNHDDNENLRIVKLAVPVNNPHRFQDFFLSSTEAQQSYLQGFSKNILEASFDSDFKEINRVLFGEEEQKQQDEESQQEGVIVQLKREQIRELMKHAKSTSKKSLSTQNEPFNLRSQKPIYSNKFGRLHEITPEKNPQLRDLDVFLTSVDIKEGGLLMPNYNSKAIVILVVNKGEANIELVGQREQQQQQQEESWEVQRYRAEVSDDDVFVIPASYPVAITATSNLNFIAFGINAENNQRNFLAGEEDNVMSEIPTEVLDVTFPASGEKVEKLINKQSDSHFTDHSSKREERV
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 (00:09:40)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/bfdfcbeb066d908/tmp/folded.pdb (00:09:40)
[INFO] Main: Simulation completed successfully. (00:16:15)
|
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 | V | A | 1.9776 | |
| 2 | P | A | 1.8472 | |
| 3 | L | A | 3.2095 | |
| 4 | L | A | 3.4439 | |
| 5 | L | A | 3.5371 | |
| 6 | L | A | 3.2228 | |
| 7 | G | A | 2.1971 | |
| 8 | V | A | 3.5970 | |
| 9 | L | A | 3.8401 | |
| 10 | F | A | 3.8951 | |
| 11 | L | A | 3.3215 | |
| 12 | A | A | 1.8950 | |
| 13 | S | A | 1.4270 | |
| 14 | L | A | 2.0947 | |
| 15 | S | A | 1.5356 | |
| 16 | V | A | 2.5282 | |
| 17 | S | A | 1.7224 | |
| 18 | F | A | 2.3824 | |
| 19 | G | A | 2.0143 | |
| 20 | I | A | 2.6642 | |
| 21 | V | A | 1.8201 | |
| 22 | H | A | -0.8042 | |
| 23 | R | A | -2.2345 | |
| 24 | G | A | -2.4335 | |
| 25 | H | A | -2.8245 | |
| 26 | Q | A | -3.2120 | |
| 27 | E | A | -3.3718 | |
| 28 | S | A | -3.0289 | |
| 29 | Q | A | -3.4711 | |
| 30 | E | A | -3.7484 | |
| 31 | E | A | -3.3599 | |
| 32 | S | A | -2.5945 | |
| 33 | E | A | -2.4601 | |
| 34 | P | A | 0.0000 | |
| 35 | R | A | -3.3518 | |
| 36 | G | A | -2.5737 | |
| 37 | Q | A | -2.6488 | |
| 38 | N | A | -2.6610 | |
| 39 | N | A | 0.0000 | |
| 40 | P | A | -1.3394 | |
| 41 | F | A | 0.0000 | |
| 42 | Y | A | -1.0447 | |
| 43 | F | A | 0.0000 | |
| 44 | D | A | -2.2070 | |
| 45 | S | A | 0.0000 | |
| 46 | D | A | -2.8934 | |
| 47 | R | A | -3.0782 | |
| 48 | W | A | -1.6894 | |
| 49 | F | A | -1.4099 | |
| 50 | H | A | -1.3223 | |
| 51 | T | A | -0.5315 | |
| 52 | L | A | 0.1341 | |
| 53 | F | A | -0.5400 | |
| 54 | R | A | -2.0087 | |
| 55 | N | A | -1.7596 | |
| 56 | Q | A | -2.0178 | |
| 57 | Y | A | -1.6507 | |
| 58 | G | A | -1.4855 | |
| 59 | H | A | -1.2482 | |
| 60 | L | A | 0.0000 | |
| 61 | R | A | -0.5910 | |
| 62 | V | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | Q | A | -1.4025 | |
| 65 | R | A | -1.8179 | |
| 66 | F | A | 0.0000 | |
| 67 | D | A | -2.8576 | |
| 68 | Q | A | -2.3750 | |
| 69 | R | A | -1.8065 | |
| 70 | S | A | -1.8703 | |
| 71 | K | A | -2.9907 | |
| 72 | Q | A | -1.8659 | |
| 73 | I | A | 0.0000 | |
| 74 | Q | A | -3.3254 | |
| 75 | N | A | -2.6129 | |
| 76 | L | A | 0.0000 | |
| 77 | E | A | -2.7403 | |
| 78 | N | A | -1.4192 | |
| 79 | Y | A | -0.9343 | |
| 80 | R | A | -0.8305 | |
| 81 | V | A | 0.0000 | |
| 82 | V | A | 0.0000 | |
| 83 | E | A | 0.0000 | |
| 84 | F | A | 0.0000 | |
| 85 | Q | A | -1.0729 | |
| 86 | S | A | 0.0000 | |
| 87 | K | A | -3.0019 | |
| 88 | P | A | -2.8800 | |
| 89 | N | A | -2.4667 | |
| 90 | T | A | 0.0000 | |
| 91 | L | A | -0.2657 | |
| 92 | L | A | 0.0000 | |
| 93 | L | A | 0.0000 | |
| 94 | P | A | 0.3185 | |
| 95 | H | A | 0.0000 | |
| 96 | H | A | -0.2850 | |
| 97 | A | A | 0.0000 | |
| 98 | D | A | -0.7064 | |
| 99 | A | A | 0.0000 | |
| 100 | D | A | -0.0338 | |
| 101 | F | A | 0.0000 | |
| 102 | L | A | 0.0000 | |
| 103 | L | A | 0.0000 | |
| 104 | V | A | 0.0000 | |
| 105 | V | A | 0.0000 | |
| 106 | L | A | 0.0000 | |
| 107 | N | A | -1.4446 | |
| 108 | G | A | 0.0000 | |
| 109 | R | A | -1.7123 | |
| 110 | A | A | 0.0000 | |
| 111 | I | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | T | A | 0.0000 | |
| 114 | L | A | 0.0000 | |
| 115 | V | A | -1.6500 | |
| 116 | N | A | -2.6334 | |
| 117 | P | A | -2.0071 | |
| 118 | D | A | -2.7414 | |
| 119 | G | A | -2.7047 | |
| 120 | R | A | -3.3059 | |
| 121 | D | A | -2.8268 | |
| 122 | S | A | -1.6104 | |
| 123 | Y | A | 0.0000 | |
| 124 | I | A | -0.4863 | |
| 125 | L | A | 0.0000 | |
| 126 | E | A | -1.6034 | |
| 127 | Q | A | -1.8213 | |
| 128 | G | A | 0.0000 | |
| 129 | H | A | 0.0000 | |
| 130 | A | A | 0.0000 | |
| 131 | Q | A | 0.0000 | |
| 132 | K | A | -0.9369 | |
| 133 | T | A | 0.0000 | |
| 134 | P | A | -0.5712 | |
| 135 | A | A | -0.1223 | |
| 136 | G | A | -0.5564 | |
| 137 | T | A | -0.5965 | |
| 138 | T | A | -0.4006 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.2599 | |
| 141 | L | A | 0.0000 | |
| 142 | V | A | 0.0000 | |
| 143 | N | A | 0.0000 | |
| 144 | H | A | -2.0287 | |
| 145 | D | A | -2.8733 | |
| 146 | D | A | -3.5147 | |
| 147 | N | A | -3.4142 | |
| 148 | E | A | -3.5100 | |
| 149 | N | A | -2.9485 | |
| 150 | L | A | 0.0000 | |
| 151 | R | A | -1.1703 | |
| 152 | I | A | 0.0000 | |
| 153 | V | A | 0.0000 | |
| 154 | K | A | 0.0000 | |
| 155 | L | A | 0.0000 | |
| 156 | A | A | 0.0000 | |
| 157 | V | A | -0.0883 | |
| 158 | P | A | 0.0000 | |
| 159 | V | A | 0.6406 | |
| 160 | N | A | -1.0424 | |
| 161 | N | A | -1.3489 | |
| 162 | P | A | -1.0829 | |
| 163 | H | A | -1.8234 | |
| 164 | R | A | -2.4112 | |
| 165 | F | A | -1.3936 | |
| 166 | Q | A | -1.6958 | |
| 167 | D | A | -0.4270 | |
| 168 | F | A | 0.2548 | |
| 169 | F | A | 0.3914 | |
| 170 | L | A | 0.6423 | |
| 171 | S | A | 0.1273 | |
| 172 | S | A | -1.0739 | |
| 173 | T | A | -2.0555 | |
| 174 | E | A | -2.8880 | |
| 175 | A | A | -1.6815 | |
| 176 | Q | A | -1.1507 | |
| 177 | Q | A | -1.3831 | |
| 178 | S | A | 0.0000 | |
| 179 | Y | A | 0.6574 | |
| 180 | L | A | 0.6055 | |
| 181 | Q | A | -0.2443 | |
| 182 | G | A | -0.1005 | |
| 183 | F | A | 1.0333 | |
| 184 | S | A | -0.2560 | |
| 185 | K | A | -2.1108 | |
| 186 | N | A | -1.4261 | |
| 187 | I | A | 0.8708 | |
| 188 | L | A | 0.0000 | |
| 189 | E | A | -2.1333 | |
| 190 | A | A | -0.8276 | |
| 191 | S | A | -0.2345 | |
| 192 | F | A | -0.1495 | |
| 193 | D | A | -1.6836 | |
| 194 | S | A | -2.1323 | |
| 195 | D | A | -3.3810 | |
| 196 | F | A | -2.6259 | |
| 197 | K | A | -3.7590 | |
| 198 | E | A | -2.7517 | |
| 199 | I | A | 0.0000 | |
| 200 | N | A | -2.6453 | |
| 201 | R | A | -3.3062 | |
| 202 | V | A | 0.0126 | |
| 203 | L | A | 0.2942 | |
| 204 | F | A | 0.0000 | |
| 205 | G | A | -3.1420 | |
| 206 | E | A | -4.1512 | |
| 207 | E | A | -4.9969 | |
| 208 | E | A | -4.7940 | |
| 209 | Q | A | -5.2931 | |
| 210 | K | A | -4.7589 | |
| 211 | Q | A | -4.0306 | |
| 212 | Q | A | -4.2019 | |
| 213 | D | A | -4.8814 | |
| 214 | E | A | -4.7053 | |
| 215 | E | A | -3.9712 | |
| 216 | S | A | -3.2051 | |
| 217 | Q | A | -3.5845 | |
| 218 | Q | A | -2.7406 | |
| 219 | E | A | -2.4511 | |
| 220 | G | A | 0.0000 | |
| 221 | V | A | 0.0000 | |
| 222 | I | A | 0.0000 | |
| 223 | V | A | 0.0000 | |
| 224 | Q | A | -1.9764 | |
| 225 | L | A | -1.8899 | |
| 226 | K | A | -3.3178 | |
| 227 | R | A | -3.8262 | |
| 228 | E | A | -4.0462 | |
| 229 | Q | A | -3.3221 | |
| 230 | I | A | 0.0000 | |
| 231 | R | A | -4.3790 | |
| 232 | E | A | -3.9874 | |
| 233 | L | A | -2.3434 | |
| 234 | M | A | -2.3928 | |
| 235 | K | A | -3.1609 | |
| 236 | H | A | -2.8359 | |
| 237 | A | A | -1.7047 | |
| 238 | K | A | -1.6543 | |
| 239 | S | A | -0.8541 | |
| 240 | T | A | -1.2085 | |
| 241 | S | A | -1.8121 | |
| 242 | K | A | -2.7517 | |
| 243 | K | A | -2.6786 | |
| 244 | S | A | 0.0000 | |
| 245 | L | A | 0.0000 | |
| 246 | S | A | -1.6287 | |
| 247 | T | A | -1.5693 | |
| 248 | Q | A | -2.4239 | |
| 249 | N | A | -2.2651 | |
| 250 | E | A | -1.8626 | |
| 251 | P | A | 0.0000 | |
| 252 | F | A | 0.0000 | |
| 253 | N | A | -1.1561 | |
| 254 | L | A | 0.0000 | |
| 255 | R | A | -1.5327 | |
| 256 | S | A | -1.7529 | |
| 257 | Q | A | -1.7527 | |
| 258 | K | A | -2.0145 | |
| 259 | P | A | -1.0074 | |
| 260 | I | A | 0.4743 | |
| 261 | Y | A | -0.3500 | |
| 262 | S | A | -1.2667 | |
| 263 | N | A | -1.6527 | |
| 264 | K | A | -2.4320 | |
| 265 | F | A | -2.2130 | |
| 266 | G | A | 0.0000 | |
| 267 | R | A | -1.9672 | |
| 268 | L | A | 0.0000 | |
| 269 | H | A | 0.0000 | |
| 270 | E | A | -0.3934 | |
| 271 | I | A | 0.0000 | |
| 272 | T | A | -1.7735 | |
| 273 | P | A | 0.0000 | |
| 274 | E | A | -3.0401 | |
| 275 | K | A | -1.7565 | |
| 276 | N | A | 0.0000 | |
| 277 | P | A | -2.3437 | |
| 278 | Q | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | R | A | -3.9394 | |
| 281 | D | A | -2.9873 | |
| 282 | L | A | -1.9398 | |
| 283 | D | A | -2.8496 | |
| 284 | V | A | 0.0000 | |
| 285 | F | A | 0.0000 | |
| 286 | L | A | 0.0000 | |
| 287 | T | A | 0.0000 | |
| 288 | S | A | 0.0000 | |
| 289 | V | A | 0.0000 | |
| 290 | D | A | -1.5118 | |
| 291 | I | A | 0.0000 | |
| 292 | K | A | -2.9002 | |
| 293 | E | A | -3.2168 | |
| 294 | G | A | -2.1331 | |
| 295 | G | A | 0.0000 | |
| 296 | L | A | -0.9550 | |
| 297 | L | A | 0.0000 | |
| 298 | M | A | 0.0000 | |
| 299 | P | A | 0.1178 | |
| 300 | N | A | 0.0000 | |
| 301 | Y | A | 0.0388 | |
| 302 | N | A | 0.0000 | |
| 303 | S | A | -1.0043 | |
| 304 | K | A | -1.4282 | |
| 305 | A | A | 0.0000 | |
| 306 | I | A | -0.2469 | |
| 307 | V | A | 0.0000 | |
| 308 | I | A | 0.0000 | |
| 309 | L | A | 0.0000 | |
| 310 | V | A | 0.0000 | |
| 311 | V | A | 0.0000 | |
| 312 | N | A | 0.0000 | |
| 313 | K | A | -2.4716 | |
| 314 | G | A | -2.4817 | |
| 315 | E | A | -2.6789 | |
| 316 | A | A | 0.0000 | |
| 317 | N | A | -1.5519 | |
| 318 | I | A | 0.0000 | |
| 319 | E | A | -1.2046 | |
| 320 | L | A | 0.0000 | |
| 321 | V | A | 0.1328 | |
| 322 | G | A | -0.5561 | |
| 323 | Q | A | -1.7694 | |
| 324 | R | A | -2.6957 | |
| 325 | E | A | -3.2450 | |
| 326 | Q | A | -3.9559 | |
| 327 | Q | A | -3.8626 | |
| 328 | Q | A | -4.0989 | |
| 329 | Q | A | -3.3010 | |
| 330 | Q | A | -3.4362 | |
| 331 | Q | A | -4.0079 | |
| 332 | E | A | -3.8306 | |
| 333 | E | A | -3.6342 | |
| 334 | S | A | -2.5948 | |
| 335 | W | A | -1.8157 | |
| 336 | E | A | -1.9015 | |
| 337 | V | A | 0.0667 | |
| 338 | Q | A | -1.0872 | |
| 339 | R | A | -1.4785 | |
| 340 | Y | A | 0.0000 | |
| 341 | R | A | -2.2644 | |
| 342 | A | A | 0.0000 | |
| 343 | E | A | -2.7310 | |
| 344 | V | A | 0.0000 | |
| 345 | S | A | -2.0127 | |
| 346 | D | A | -2.2167 | |
| 347 | D | A | -1.5020 | |
| 348 | D | A | 0.0000 | |
| 349 | V | A | 0.0000 | |
| 350 | F | A | 0.0000 | |
| 351 | V | A | 0.0000 | |
| 352 | I | A | 0.0000 | |
| 353 | P | A | 0.0000 | |
| 354 | A | A | -0.2221 | |
| 355 | S | A | -0.2606 | |
| 356 | Y | A | 0.0918 | |
| 357 | P | A | 0.1271 | |
| 358 | V | A | 0.0000 | |
| 359 | A | A | -0.1662 | |
| 360 | I | A | 0.0000 | |
| 361 | T | A | -1.2997 | |
| 362 | A | A | 0.0000 | |
| 363 | T | A | -1.8306 | |
| 364 | S | A | -2.2742 | |
| 365 | N | A | -2.9312 | |
| 366 | L | A | 0.0000 | |
| 367 | N | A | -1.5956 | |
| 368 | F | A | 0.0000 | |
| 369 | I | A | 0.0000 | |
| 370 | A | A | 0.0000 | |
| 371 | F | A | 0.0000 | |
| 372 | G | A | 0.0000 | |
| 373 | I | A | 0.0000 | |
| 374 | N | A | -1.9193 | |
| 375 | A | A | 0.0000 | |
| 376 | E | A | -3.7198 | |
| 377 | N | A | -3.0633 | |
| 378 | N | A | -2.3237 | |
| 379 | Q | A | -2.1541 | |
| 380 | R | A | -0.9436 | |
| 381 | N | A | 0.0000 | |
| 382 | F | A | 0.0000 | |
| 383 | L | A | 0.0675 | |
| 384 | A | A | -0.8035 | |
| 385 | G | A | 0.0000 | |
| 386 | E | A | -3.5170 | |
| 387 | E | A | -3.0630 | |
| 388 | D | A | -2.3399 | |
| 389 | N | A | 0.0000 | |
| 390 | V | A | -0.6867 | |
| 391 | M | A | -0.2570 | |
| 392 | S | A | -1.8288 | |
| 393 | E | A | -1.7809 | |
| 394 | I | A | -0.6096 | |
| 395 | P | A | -0.9592 | |
| 396 | T | A | -1.5127 | |
| 397 | E | A | -1.5170 | |
| 398 | V | A | 0.4899 | |
| 399 | L | A | 0.0000 | |
| 400 | D | A | -1.0087 | |
| 401 | V | A | 1.2989 | |
| 402 | T | A | 0.8686 | |
| 403 | F | A | 0.8277 | |
| 404 | P | A | 0.2282 | |
| 405 | A | A | -0.4940 | |
| 406 | S | A | -1.4476 | |
| 407 | G | A | 0.0000 | |
| 408 | E | A | -2.8292 | |
| 409 | K | A | -2.7127 | |
| 410 | V | A | 0.0000 | |
| 411 | E | A | -2.6361 | |
| 412 | K | A | -2.9540 | |
| 413 | L | A | -0.9350 | |
| 414 | I | A | -1.5047 | |
| 415 | N | A | -2.9789 | |
| 416 | K | A | -2.7322 | |
| 417 | Q | A | -2.0454 | |
| 418 | S | A | -1.9179 | |
| 419 | D | A | -2.0321 | |
| 420 | S | A | -1.6792 | |
| 421 | H | A | 0.0000 | |
| 422 | F | A | 0.0000 | |
| 423 | T | A | 0.0000 | |
| 424 | D | A | -2.6533 | |
| 425 | H | A | -2.1256 | |
| 426 | S | A | -2.1872 | |
| 427 | S | A | -2.5561 | |
| 428 | K | A | -3.7760 | |
| 429 | R | A | -4.5611 | |
| 430 | E | A | -4.5536 | |
| 431 | E | A | -3.8844 | |
| 432 | R | A | -2.7138 | |
| 433 | V | A | -0.0070 |
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 | -1.073 | 6.5183 | View | CSV | PDB |
| 4.5 | -1.1653 | 6.5183 | View | CSV | PDB |
| 5.0 | -1.2822 | 6.5183 | View | CSV | PDB |
| 5.5 | -1.4023 | 6.5183 | View | CSV | PDB |
| 6.0 | -1.503 | 6.5183 | View | CSV | PDB |
| 6.5 | -1.5669 | 6.5183 | View | CSV | PDB |
| 7.0 | -1.5899 | 6.5183 | View | CSV | PDB |
| 7.5 | -1.5833 | 6.5183 | View | CSV | PDB |
| 8.0 | -1.5603 | 6.5183 | View | CSV | PDB |
| 8.5 | -1.5271 | 6.5183 | View | CSV | PDB |
| 9.0 | -1.4854 | 6.5183 | 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