| Chain sequence(s) |
A: KFPKNFMFGYSWSGFQFEMGLPGSEVESDWWVWVHDKENIASGLVSGDLPENGPAYWHLYKQDHDIAEKLGMDCIRGGIEWARIFPKPTFDVKVDVEKDEEGNIISVDVPESTIKELEKIANMEALEHYRKIYSDWKERGKTFILNLYHWPLPLWIHDPIAVRKLGPDAAPAGWLDEKTVVEFVKFAAFVAYHLDDLVDMWSTMNEPNVVYNQGYINLASGFPPGFLSFEAAEKAKFNLIQAHIGAYDAIKEYSEKSVGVIYAFAWHDPLAEEYKDEVEEIRKKDYEFVTILHSKGKLDWIGVNYYSRLVYGAKDGHLVPLPGYGFMSERGGFAKSGRPASDFGWEMYPEGLENLLKYLNNAYELPMIITENGMADAADRYRPHYLVSHLKAVYNAMKEGADVRGYLHWSLTDNYEWAQGFRMRFGLVYVDFETKKRYLRPSALVSVK
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 (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:14:09)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/a5eebaaf4a875ae/tmp/folded.pdb (00:14:09)
[INFO] Main: Simulation completed successfully. (00:22:40)
|
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 |
|---|---|---|---|---|
| 2 | K | A | -1.0741 | |
| 3 | F | A | 0.3022 | |
| 4 | P | A | -0.6812 | |
| 5 | K | A | -2.0810 | |
| 6 | N | A | -2.0282 | |
| 7 | F | A | -1.0344 | |
| 8 | M | A | -0.6769 | |
| 9 | F | A | -0.0894 | |
| 10 | G | A | 0.0000 | |
| 11 | Y | A | 0.0000 | |
| 12 | S | A | 0.0000 | |
| 13 | W | A | 0.0000 | |
| 14 | S | A | 0.0000 | |
| 15 | G | A | 0.0000 | |
| 16 | F | A | 0.0000 | |
| 17 | Q | A | 0.0000 | |
| 18 | F | A | 0.0000 | |
| 19 | E | A | 0.0000 | |
| 20 | M | A | 0.0000 | |
| 21 | G | A | -1.0982 | |
| 22 | L | A | -0.5224 | |
| 23 | P | A | -0.9524 | |
| 24 | G | A | -0.8895 | |
| 25 | S | A | 0.0000 | |
| 26 | E | A | -1.8300 | |
| 27 | V | A | -1.2499 | |
| 28 | E | A | -1.6256 | |
| 29 | S | A | 0.0000 | |
| 30 | D | A | 0.0000 | |
| 31 | W | A | 0.0000 | |
| 32 | W | A | -0.4220 | |
| 33 | V | A | 0.0205 | |
| 34 | W | A | 0.0000 | |
| 35 | V | A | 0.0000 | |
| 36 | H | A | -1.5550 | |
| 37 | D | A | -1.7548 | |
| 38 | K | A | -2.7877 | |
| 39 | E | A | -2.6173 | |
| 40 | N | A | 0.0000 | |
| 41 | I | A | -0.9237 | |
| 42 | A | A | -0.9266 | |
| 43 | S | A | -0.7329 | |
| 44 | G | A | -0.6723 | |
| 45 | L | A | -0.1389 | |
| 46 | V | A | 0.0000 | |
| 47 | S | A | -0.8689 | |
| 48 | G | A | -1.0827 | |
| 49 | D | A | -1.5000 | |
| 50 | L | A | -1.0224 | |
| 51 | P | A | 0.0000 | |
| 52 | E | A | -1.6960 | |
| 53 | N | A | -1.8186 | |
| 54 | G | A | 0.0000 | |
| 55 | P | A | 0.0000 | |
| 56 | A | A | 0.0000 | |
| 57 | Y | A | 0.0000 | |
| 58 | W | A | 0.0000 | |
| 59 | H | A | -0.8625 | |
| 60 | L | A | -0.8075 | |
| 61 | Y | A | 0.0000 | |
| 62 | K | A | -2.6553 | |
| 63 | Q | A | -2.3063 | |
| 64 | D | A | 0.0000 | |
| 65 | H | A | 0.0000 | |
| 66 | D | A | -2.4717 | |
| 67 | I | A | -1.5676 | |
| 68 | A | A | 0.0000 | |
| 69 | E | A | -2.3638 | |
| 70 | K | A | -2.4348 | |
| 71 | L | A | 0.0000 | |
| 72 | G | A | -1.3519 | |
| 73 | M | A | 0.0000 | |
| 74 | D | A | -0.7727 | |
| 75 | C | A | 0.0000 | |
| 76 | I | A | 0.0000 | |
| 77 | R | A | 0.0000 | |
| 78 | G | A | 0.0000 | |
| 79 | G | A | 0.0000 | |
| 80 | I | A | 0.0000 | |
| 81 | E | A | 0.0000 | |
| 82 | W | A | 0.0000 | |
| 83 | A | A | 0.0000 | |
| 84 | R | A | 0.0000 | |
| 85 | I | A | 0.0000 | |
| 86 | F | A | 0.0000 | |
| 87 | P | A | -1.1469 | |
| 88 | K | A | -1.1967 | |
| 89 | P | A | -0.5317 | |
| 90 | T | A | 0.0000 | |
| 91 | F | A | -0.1517 | |
| 92 | D | A | -1.5574 | |
| 93 | V | A | 0.0000 | |
| 94 | K | A | -2.1259 | |
| 95 | V | A | -2.0359 | |
| 96 | D | A | -2.8656 | |
| 97 | V | A | -2.0397 | |
| 98 | E | A | -2.4670 | |
| 99 | K | A | -2.3586 | |
| 100 | D | A | -2.7764 | |
| 101 | E | A | -3.1920 | |
| 102 | E | A | -3.1641 | |
| 103 | G | A | -2.4024 | |
| 104 | N | A | -1.4245 | |
| 105 | I | A | 0.0000 | |
| 106 | I | A | 0.3128 | |
| 107 | S | A | -0.9405 | |
| 108 | V | A | -1.4295 | |
| 109 | D | A | -2.8736 | |
| 110 | V | A | 0.0000 | |
| 111 | P | A | -1.8863 | |
| 112 | E | A | -2.5647 | |
| 113 | S | A | -2.0396 | |
| 114 | T | A | -2.3090 | |
| 115 | I | A | 0.0000 | |
| 116 | K | A | -3.7285 | |
| 117 | E | A | -3.6611 | |
| 118 | L | A | 0.0000 | |
| 119 | E | A | -3.3959 | |
| 120 | K | A | -3.1126 | |
| 121 | I | A | -1.9359 | |
| 122 | A | A | -1.6776 | |
| 123 | N | A | -1.6776 | |
| 124 | M | A | -1.7323 | |
| 125 | E | A | -2.5393 | |
| 126 | A | A | 0.0000 | |
| 127 | L | A | 0.0000 | |
| 128 | E | A | -3.1468 | |
| 129 | H | A | -2.3706 | |
| 130 | Y | A | 0.0000 | |
| 131 | R | A | -2.6147 | |
| 132 | K | A | -2.8043 | |
| 133 | I | A | 0.0000 | |
| 134 | Y | A | 0.0000 | |
| 135 | S | A | -2.0508 | |
| 136 | D | A | -2.2883 | |
| 137 | W | A | 0.0000 | |
| 138 | K | A | -2.2579 | |
| 139 | E | A | -2.6066 | |
| 140 | R | A | -2.2260 | |
| 141 | G | A | -1.6834 | |
| 142 | K | A | -1.4831 | |
| 143 | T | A | -0.5938 | |
| 144 | F | A | 0.0000 | |
| 145 | I | A | 0.0000 | |
| 146 | L | A | 0.0000 | |
| 147 | N | A | 0.0000 | |
| 148 | L | A | 0.0000 | |
| 149 | Y | A | 0.0000 | |
| 150 | H | A | 0.0000 | |
| 151 | W | A | 0.0000 | |
| 152 | P | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | P | A | 0.0000 | |
| 155 | L | A | -0.1582 | |
| 156 | W | A | -0.0528 | |
| 157 | I | A | 0.0000 | |
| 158 | H | A | 0.0000 | |
| 159 | D | A | -0.2235 | |
| 160 | P | A | 0.0000 | |
| 161 | I | A | -0.1172 | |
| 162 | A | A | -0.2600 | |
| 163 | V | A | 0.0000 | |
| 164 | R | A | 0.0064 | |
| 165 | K | A | -0.8785 | |
| 166 | L | A | 0.4566 | |
| 167 | G | A | 0.0000 | |
| 168 | P | A | -0.9984 | |
| 169 | D | A | -1.6448 | |
| 170 | A | A | -0.6413 | |
| 171 | A | A | -0.5391 | |
| 172 | P | A | -0.6363 | |
| 173 | A | A | -1.0899 | |
| 174 | G | A | 0.0000 | |
| 175 | W | A | 0.0000 | |
| 176 | L | A | 0.0000 | |
| 177 | D | A | -2.6003 | |
| 178 | E | A | -2.6916 | |
| 179 | K | A | -2.2617 | |
| 180 | T | A | 0.0000 | |
| 181 | V | A | 0.0000 | |
| 182 | V | A | -0.9018 | |
| 183 | E | A | 0.0000 | |
| 184 | F | A | 0.0000 | |
| 185 | V | A | 0.0000 | |
| 186 | K | A | 0.0000 | |
| 187 | F | A | 0.0000 | |
| 188 | A | A | 0.0000 | |
| 189 | A | A | 0.0000 | |
| 190 | F | A | 0.0000 | |
| 191 | V | A | 0.0000 | |
| 192 | A | A | 0.0000 | |
| 193 | Y | A | -0.5983 | |
| 194 | H | A | -0.5124 | |
| 195 | L | A | 0.0000 | |
| 196 | D | A | -1.8102 | |
| 197 | D | A | -2.3011 | |
| 198 | L | A | 0.0000 | |
| 199 | V | A | 0.0000 | |
| 200 | D | A | -1.3276 | |
| 201 | M | A | -0.6319 | |
| 202 | W | A | 0.0000 | |
| 203 | S | A | 0.0000 | |
| 204 | T | A | 0.0000 | |
| 205 | M | A | 0.0000 | |
| 206 | N | A | 0.0000 | |
| 207 | E | A | -0.0706 | |
| 208 | P | A | 0.0000 | |
| 209 | N | A | -0.5788 | |
| 210 | V | A | -0.0910 | |
| 211 | V | A | -0.1359 | |
| 212 | Y | A | 0.0000 | |
| 213 | N | A | -0.7933 | |
| 214 | Q | A | -0.3735 | |
| 215 | G | A | 0.0000 | |
| 216 | Y | A | 0.0000 | |
| 217 | I | A | 0.7828 | |
| 218 | N | A | 0.4730 | |
| 219 | L | A | 1.6218 | |
| 220 | A | A | 0.7458 | |
| 221 | S | A | 0.0328 | |
| 222 | G | A | 0.0000 | |
| 223 | F | A | 0.0000 | |
| 224 | P | A | 0.0000 | |
| 225 | P | A | 0.0000 | |
| 226 | G | A | 0.5131 | |
| 227 | F | A | 1.3640 | |
| 228 | L | A | 1.9527 | |
| 229 | S | A | 0.9037 | |
| 230 | F | A | 0.7396 | |
| 231 | E | A | -1.6047 | |
| 232 | A | A | 0.0000 | |
| 233 | A | A | 0.0000 | |
| 234 | E | A | -2.5935 | |
| 235 | K | A | -2.5776 | |
| 236 | A | A | 0.0000 | |
| 237 | K | A | -1.4458 | |
| 238 | F | A | -0.7137 | |
| 239 | N | A | 0.0000 | |
| 240 | L | A | 0.0000 | |
| 241 | I | A | 0.0000 | |
| 242 | Q | A | 0.0000 | |
| 243 | A | A | 0.0000 | |
| 244 | H | A | 0.0000 | |
| 245 | I | A | 0.0000 | |
| 246 | G | A | 0.0000 | |
| 247 | A | A | 0.0000 | |
| 248 | Y | A | 0.0000 | |
| 249 | D | A | -1.4015 | |
| 250 | A | A | 0.0000 | |
| 251 | I | A | 0.0000 | |
| 252 | K | A | -2.9679 | |
| 253 | E | A | -2.9418 | |
| 254 | Y | A | -1.7344 | |
| 255 | S | A | -2.2562 | |
| 256 | E | A | -2.8572 | |
| 257 | K | A | -1.8870 | |
| 258 | S | A | -1.0992 | |
| 259 | V | A | 0.0000 | |
| 260 | G | A | 0.0000 | |
| 261 | V | A | 0.0000 | |
| 262 | I | A | 0.0000 | |
| 263 | Y | A | 0.0000 | |
| 264 | A | A | -0.1058 | |
| 265 | F | A | 0.0000 | |
| 266 | A | A | -0.0163 | |
| 267 | W | A | 0.0000 | |
| 268 | H | A | 0.0000 | |
| 269 | D | A | -0.1815 | |
| 270 | P | A | -1.1805 | |
| 271 | L | A | 0.6244 | |
| 272 | A | A | -1.0577 | |
| 273 | E | A | -3.5171 | |
| 274 | E | A | -3.5763 | |
| 275 | Y | A | -2.9858 | |
| 276 | K | A | -4.5090 | |
| 277 | D | A | -4.7302 | |
| 278 | E | A | -4.6012 | |
| 279 | V | A | 0.0000 | |
| 280 | E | A | -4.1294 | |
| 281 | E | A | -4.5618 | |
| 282 | I | A | -3.0583 | |
| 283 | R | A | -3.2713 | |
| 284 | K | A | -4.2104 | |
| 285 | K | A | -3.9467 | |
| 286 | D | A | -3.0167 | |
| 287 | Y | A | 0.0000 | |
| 288 | E | A | -2.4333 | |
| 289 | F | A | 0.0000 | |
| 290 | V | A | 0.0000 | |
| 291 | T | A | -1.1307 | |
| 292 | I | A | -0.3654 | |
| 293 | L | A | 0.0000 | |
| 294 | H | A | -1.3259 | |
| 295 | S | A | -0.9119 | |
| 296 | K | A | -1.3123 | |
| 297 | G | A | -1.3060 | |
| 298 | K | A | -1.1394 | |
| 299 | L | A | 0.0000 | |
| 300 | D | A | -0.7230 | |
| 301 | W | A | 0.0000 | |
| 302 | I | A | 0.0000 | |
| 303 | G | A | 0.0000 | |
| 304 | V | A | 0.0000 | |
| 305 | N | A | 0.0000 | |
| 306 | Y | A | 0.0000 | |
| 307 | Y | A | 0.3475 | |
| 308 | S | A | 0.0000 | |
| 309 | R | A | 0.1343 | |
| 310 | L | A | 0.4187 | |
| 311 | V | A | 0.0000 | |
| 312 | Y | A | 0.0000 | |
| 313 | G | A | 0.0000 | |
| 314 | A | A | -1.3616 | |
| 315 | K | A | -2.8410 | |
| 316 | D | A | -3.0584 | |
| 317 | G | A | -2.1687 | |
| 318 | H | A | -2.1094 | |
| 319 | L | A | -1.0349 | |
| 320 | V | A | -0.5507 | |
| 321 | P | A | 0.1011 | |
| 322 | L | A | 0.4324 | |
| 323 | P | A | -0.3424 | |
| 324 | G | A | -0.5729 | |
| 325 | Y | A | -0.1274 | |
| 326 | G | A | 0.0000 | |
| 327 | F | A | 1.0431 | |
| 328 | M | A | 0.0990 | |
| 329 | S | A | -0.8715 | |
| 330 | E | A | -2.3300 | |
| 331 | R | A | -2.7469 | |
| 332 | G | A | -1.6593 | |
| 333 | G | A | -1.0507 | |
| 334 | F | A | 0.4389 | |
| 335 | A | A | 0.0000 | |
| 336 | K | A | -1.6040 | |
| 337 | S | A | -0.9734 | |
| 338 | G | A | -0.8556 | |
| 339 | R | A | -0.5522 | |
| 340 | P | A | -0.3184 | |
| 341 | A | A | 0.0000 | |
| 342 | S | A | 0.0000 | |
| 343 | D | A | -1.8254 | |
| 344 | F | A | -0.9446 | |
| 345 | G | A | -1.0580 | |
| 346 | W | A | 0.0000 | |
| 347 | E | A | 0.0000 | |
| 348 | M | A | 0.2921 | |
| 349 | Y | A | -0.3080 | |
| 350 | P | A | -0.7920 | |
| 351 | E | A | -1.4878 | |
| 352 | G | A | 0.0000 | |
| 353 | L | A | 0.0000 | |
| 354 | E | A | -1.7194 | |
| 355 | N | A | -1.4002 | |
| 356 | L | A | 0.0000 | |
| 357 | L | A | 0.0000 | |
| 358 | K | A | -2.1250 | |
| 359 | Y | A | -0.9296 | |
| 360 | L | A | 0.0000 | |
| 361 | N | A | -2.1418 | |
| 362 | N | A | -1.9178 | |
| 363 | A | A | -1.0608 | |
| 364 | Y | A | -1.1480 | |
| 365 | E | A | -2.3566 | |
| 366 | L | A | -1.1544 | |
| 367 | P | A | -1.1883 | |
| 368 | M | A | 0.0000 | |
| 369 | I | A | 0.0000 | |
| 370 | I | A | 0.0000 | |
| 371 | T | A | 0.0000 | |
| 372 | E | A | 0.0000 | |
| 373 | N | A | 0.0000 | |
| 374 | G | A | 0.0000 | |
| 375 | M | A | 0.0000 | |
| 376 | A | A | 0.0000 | |
| 377 | D | A | 0.0000 | |
| 378 | A | A | -0.6417 | |
| 379 | A | A | -0.7076 | |
| 380 | D | A | -1.2762 | |
| 381 | R | A | -2.0504 | |
| 382 | Y | A | -1.1511 | |
| 383 | R | A | 0.0000 | |
| 384 | P | A | -0.0137 | |
| 385 | H | A | -0.6307 | |
| 386 | Y | A | 0.0000 | |
| 387 | L | A | 0.0000 | |
| 388 | V | A | 0.8593 | |
| 389 | S | A | -0.3647 | |
| 390 | H | A | 0.0000 | |
| 391 | L | A | -0.2610 | |
| 392 | K | A | -1.2071 | |
| 393 | A | A | 0.0000 | |
| 394 | V | A | 0.0000 | |
| 395 | Y | A | -1.1739 | |
| 396 | N | A | -1.8990 | |
| 397 | A | A | 0.0000 | |
| 398 | M | A | -2.1138 | |
| 399 | K | A | -2.8296 | |
| 400 | E | A | -3.1286 | |
| 401 | G | A | -2.5622 | |
| 402 | A | A | 0.0000 | |
| 403 | D | A | -2.1255 | |
| 404 | V | A | 0.0000 | |
| 405 | R | A | -1.9178 | |
| 406 | G | A | 0.0000 | |
| 407 | Y | A | 0.0000 | |
| 408 | L | A | 0.0000 | |
| 409 | H | A | 0.0000 | |
| 410 | W | A | 0.0000 | |
| 411 | S | A | 0.0000 | |
| 412 | L | A | 0.0000 | |
| 413 | T | A | 0.0000 | |
| 414 | D | A | 0.0000 | |
| 415 | N | A | 0.0000 | |
| 416 | Y | A | 0.0000 | |
| 417 | E | A | -0.6030 | |
| 418 | W | A | -0.0359 | |
| 419 | A | A | -0.3686 | |
| 420 | Q | A | -0.8974 | |
| 421 | G | A | 0.0000 | |
| 422 | F | A | 0.0000 | |
| 423 | R | A | -2.1273 | |
| 424 | M | A | 0.0000 | |
| 425 | R | A | -0.7578 | |
| 426 | F | A | 0.0000 | |
| 427 | G | A | 0.0000 | |
| 428 | L | A | 0.0000 | |
| 429 | V | A | 0.0000 | |
| 430 | Y | A | 0.8574 | |
| 431 | V | A | 0.0000 | |
| 432 | D | A | -1.5841 | |
| 433 | F | A | -1.7395 | |
| 434 | E | A | -2.4686 | |
| 435 | T | A | -1.8533 | |
| 436 | K | A | -1.6607 | |
| 437 | K | A | -1.9526 | |
| 438 | R | A | -0.3906 | |
| 439 | Y | A | 1.2985 | |
| 440 | L | A | 1.8333 | |
| 441 | R | A | 0.0000 | |
| 442 | P | A | 0.5222 | |
| 443 | S | A | 0.0000 | |
| 444 | A | A | 0.0000 | |
| 445 | L | A | 2.3760 | |
| 446 | V | A | 2.2364 | |
| 447 | S | A | 1.5048 | |
| 448 | V | A | 0.6939 | |
| 449 | K | A | -0.8442 |
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 | -0.5516 | 3.7454 | View | CSV | PDB |
| 4.5 | -0.6303 | 3.5148 | View | CSV | PDB |
| 5.0 | -0.7285 | 3.2534 | View | CSV | PDB |
| 5.5 | -0.8272 | 3.1958 | View | CSV | PDB |
| 6.0 | -0.905 | 3.1449 | View | CSV | PDB |
| 6.5 | -0.946 | 3.1093 | View | CSV | PDB |
| 7.0 | -0.9484 | 3.0909 | View | CSV | PDB |
| 7.5 | -0.9228 | 3.0873 | View | CSV | PDB |
| 8.0 | -0.8809 | 3.3227 | View | CSV | PDB |
| 8.5 | -0.8284 | 3.7493 | View | CSV | PDB |
| 9.0 | -0.7666 | 4.1719 | 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