| Chain sequence(s) |
A: KFPIYTIPDELGPWSPIDIHHLSCPNNLVVEDEGCTNLSEFSYMELKVGYISAIKVNGFTCTGVVTEAETYTNFVGYVTTTFKRKHFRPTPDACRAAYNWKMAGDPRYEESLHNPYPDYHWLRTVRTTKESLIIISPSVTDLDPYDKSLHSRVFPGGKCSGITVSSTYCSTNHDYTIWMPENPRPRTPCDIFTNSRGKRASNGNKTCGFVDERGLYKSLKGACRLKLCGVLGLRLMDGTWVAMQTSDETKWCPPDQLVNLHDFRSDEIEHLVVEELVKKREECLDALESIMTTKSVSFRRLSHLRKLVPGFGKAYTIFNKTLMEADAHYKSVRTWNEIIPSKGCLKVGGRCHPHVNGVFFNGIILGPDDHVLIPEMQSSLLQQHMELLKSSVIPLMHPLADPSTVFKEGDEAEDFVEVHLPDVYKQISGVDLGLPNWGK
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] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:10:11)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/e330493ee415111/tmp/folded.pdb (00:10:11)
[INFO] Main: Simulation completed successfully. (00:13:22)
|
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 | K | A | -2.0326 | |
| 2 | F | A | -0.8565 | |
| 3 | P | A | 0.0000 | |
| 4 | I | A | 0.0000 | |
| 5 | Y | A | 0.0000 | |
| 6 | T | A | 0.0000 | |
| 7 | I | A | 0.0000 | |
| 8 | P | A | 0.0000 | |
| 9 | D | A | -2.9747 | |
| 10 | E | A | -2.7464 | |
| 11 | L | A | -1.5759 | |
| 12 | G | A | -1.0948 | |
| 13 | P | A | -0.4223 | |
| 14 | W | A | -0.1489 | |
| 15 | S | A | -0.3432 | |
| 16 | P | A | -0.5111 | |
| 17 | I | A | -0.9426 | |
| 18 | D | A | -1.8509 | |
| 19 | I | A | -1.3612 | |
| 20 | H | A | -1.9129 | |
| 21 | H | A | -1.8450 | |
| 22 | L | A | 0.0000 | |
| 23 | S | A | -0.6190 | |
| 24 | C | A | -0.7934 | |
| 25 | P | A | -0.8287 | |
| 26 | N | A | -1.3273 | |
| 27 | N | A | 0.0000 | |
| 28 | L | A | -0.0393 | |
| 29 | V | A | 0.0000 | |
| 30 | V | A | -0.3524 | |
| 31 | E | A | -1.2201 | |
| 32 | D | A | -1.5542 | |
| 33 | E | A | -2.4957 | |
| 34 | G | A | -1.7898 | |
| 35 | C | A | 0.0000 | |
| 36 | T | A | -1.4430 | |
| 37 | N | A | -1.5634 | |
| 38 | L | A | -0.8761 | |
| 39 | S | A | -1.4205 | |
| 40 | E | A | -2.4528 | |
| 41 | F | A | -1.6242 | |
| 42 | S | A | -1.8664 | |
| 43 | Y | A | 0.0000 | |
| 44 | M | A | -0.6687 | |
| 45 | E | A | 0.0000 | |
| 46 | L | A | 0.0000 | |
| 47 | K | A | -1.0980 | |
| 48 | V | A | 0.4976 | |
| 49 | G | A | 0.9304 | |
| 50 | Y | A | 1.6156 | |
| 51 | I | A | 0.5714 | |
| 52 | S | A | 0.0775 | |
| 53 | A | A | -0.4637 | |
| 54 | I | A | 0.0000 | |
| 55 | K | A | -1.9967 | |
| 56 | V | A | 0.0000 | |
| 57 | N | A | -1.7484 | |
| 58 | G | A | 0.0000 | |
| 59 | F | A | 0.0000 | |
| 60 | T | A | 0.0000 | |
| 61 | C | A | 0.0000 | |
| 62 | T | A | 0.0000 | |
| 63 | G | A | 0.0000 | |
| 64 | V | A | 0.0000 | |
| 65 | V | A | -1.6589 | |
| 66 | T | A | 0.0000 | |
| 67 | E | A | -2.0600 | |
| 68 | A | A | 0.0000 | |
| 69 | E | A | -1.3426 | |
| 70 | T | A | 0.0000 | |
| 71 | Y | A | 0.9913 | |
| 72 | T | A | 0.0000 | |
| 73 | N | A | 1.7927 | |
| 74 | F | A | 3.1510 | |
| 75 | V | A | 3.1146 | |
| 76 | G | A | 2.2150 | |
| 77 | Y | A | 2.7252 | |
| 78 | V | A | 2.7268 | |
| 79 | T | A | 1.0962 | |
| 80 | T | A | 0.2973 | |
| 81 | T | A | -0.3995 | |
| 82 | F | A | -0.5736 | |
| 83 | K | A | -2.1230 | |
| 84 | R | A | -2.2210 | |
| 85 | K | A | -2.2497 | |
| 86 | H | A | -1.7927 | |
| 87 | F | A | -1.2602 | |
| 88 | R | A | -1.9673 | |
| 89 | P | A | 0.0000 | |
| 90 | T | A | -0.9227 | |
| 91 | P | A | -1.0914 | |
| 92 | D | A | -1.8606 | |
| 93 | A | A | -1.0497 | |
| 94 | C | A | 0.0000 | |
| 95 | R | A | -1.3475 | |
| 96 | A | A | -0.8833 | |
| 97 | A | A | 0.0000 | |
| 98 | Y | A | 0.0000 | |
| 99 | N | A | -1.1655 | |
| 100 | W | A | -1.1491 | |
| 101 | K | A | -1.3262 | |
| 102 | M | A | -0.0352 | |
| 103 | A | A | -0.3351 | |
| 104 | G | A | -1.1554 | |
| 105 | D | A | -1.7161 | |
| 106 | P | A | -2.3404 | |
| 107 | R | A | -2.9718 | |
| 108 | Y | A | 0.0000 | |
| 109 | E | A | -3.5787 | |
| 110 | E | A | -3.6713 | |
| 111 | S | A | -2.6253 | |
| 112 | L | A | -2.1809 | |
| 113 | H | A | -2.2189 | |
| 114 | N | A | -0.8993 | |
| 115 | P | A | 0.0000 | |
| 116 | Y | A | 0.7068 | |
| 117 | P | A | -0.1032 | |
| 118 | D | A | -1.0245 | |
| 119 | Y | A | 0.5149 | |
| 120 | H | A | -0.1259 | |
| 121 | W | A | 1.8634 | |
| 122 | L | A | 1.5326 | |
| 123 | R | A | -0.7597 | |
| 124 | T | A | -0.8610 | |
| 125 | V | A | -1.1682 | |
| 126 | R | A | -2.2158 | |
| 127 | T | A | -1.1511 | |
| 128 | T | A | -1.4136 | |
| 129 | K | A | -1.5463 | |
| 130 | E | A | -2.3046 | |
| 131 | S | A | 0.0000 | |
| 132 | L | A | -0.2606 | |
| 133 | I | A | 0.0000 | |
| 134 | I | A | 0.0000 | |
| 135 | I | A | 0.2547 | |
| 136 | S | A | -0.1593 | |
| 137 | P | A | -0.3545 | |
| 138 | S | A | -0.0532 | |
| 139 | V | A | -0.3541 | |
| 140 | T | A | 0.0000 | |
| 141 | D | A | -1.2206 | |
| 142 | L | A | 0.0000 | |
| 143 | D | A | 0.0000 | |
| 144 | P | A | -0.9548 | |
| 145 | Y | A | -1.2729 | |
| 146 | D | A | -2.4626 | |
| 147 | K | A | -2.0048 | |
| 148 | S | A | 0.0000 | |
| 149 | L | A | 0.0000 | |
| 150 | H | A | -0.9228 | |
| 151 | S | A | -0.7315 | |
| 152 | R | A | -1.9129 | |
| 153 | V | A | -0.8302 | |
| 154 | F | A | 0.0000 | |
| 155 | P | A | -1.5538 | |
| 156 | G | A | -1.3167 | |
| 157 | G | A | -1.4616 | |
| 158 | K | A | -1.2718 | |
| 159 | C | A | -0.5924 | |
| 160 | S | A | -0.8227 | |
| 161 | G | A | 0.0000 | |
| 162 | I | A | 0.4726 | |
| 163 | T | A | 0.6740 | |
| 164 | V | A | 1.4829 | |
| 165 | S | A | 0.7262 | |
| 166 | S | A | 0.6076 | |
| 167 | T | A | 0.2402 | |
| 168 | Y | A | 0.3731 | |
| 169 | C | A | 0.0000 | |
| 170 | S | A | -0.7194 | |
| 171 | T | A | 0.0000 | |
| 172 | N | A | -1.7925 | |
| 173 | H | A | -1.9677 | |
| 174 | D | A | -2.4457 | |
| 175 | Y | A | -1.5380 | |
| 176 | T | A | 0.0000 | |
| 177 | I | A | 0.0000 | |
| 178 | W | A | 0.0000 | |
| 179 | M | A | 0.0000 | |
| 180 | P | A | 0.0000 | |
| 181 | E | A | -1.9520 | |
| 182 | N | A | -2.7545 | |
| 183 | P | A | -1.8811 | |
| 184 | R | A | -2.8405 | |
| 185 | P | A | -2.4781 | |
| 186 | R | A | -2.9993 | |
| 187 | T | A | -2.1358 | |
| 188 | P | A | -1.8892 | |
| 189 | C | A | -1.5351 | |
| 190 | D | A | -2.2057 | |
| 191 | I | A | 0.0000 | |
| 192 | F | A | -0.8823 | |
| 193 | T | A | -1.1301 | |
| 194 | N | A | -1.9593 | |
| 195 | S | A | 0.0000 | |
| 196 | R | A | -3.2588 | |
| 197 | G | A | 0.0000 | |
| 198 | K | A | -2.3264 | |
| 199 | R | A | -1.4980 | |
| 200 | A | A | 0.0000 | |
| 201 | S | A | -1.9720 | |
| 202 | N | A | -2.3416 | |
| 203 | G | A | -2.0148 | |
| 204 | N | A | -2.4735 | |
| 205 | K | A | -2.6547 | |
| 206 | T | A | -2.0739 | |
| 207 | C | A | 0.0000 | |
| 208 | G | A | 0.0000 | |
| 209 | F | A | 0.0000 | |
| 210 | V | A | 0.0000 | |
| 211 | D | A | 0.0000 | |
| 212 | E | A | -2.8550 | |
| 213 | R | A | -1.7957 | |
| 214 | G | A | -1.1025 | |
| 215 | L | A | -0.1849 | |
| 216 | Y | A | -0.0437 | |
| 217 | K | A | 0.0000 | |
| 218 | S | A | -0.2497 | |
| 219 | L | A | -0.3445 | |
| 220 | K | A | -1.2887 | |
| 221 | G | A | -0.9463 | |
| 222 | A | A | -0.5701 | |
| 223 | C | A | -0.7922 | |
| 224 | R | A | -0.8075 | |
| 225 | L | A | 0.0000 | |
| 226 | K | A | -0.8604 | |
| 227 | L | A | 0.0000 | |
| 228 | C | A | 0.0000 | |
| 229 | G | A | -0.5285 | |
| 230 | V | A | 0.5409 | |
| 231 | L | A | 0.3804 | |
| 232 | G | A | 0.0000 | |
| 233 | L | A | 0.0000 | |
| 234 | R | A | -0.2999 | |
| 235 | L | A | 0.0000 | |
| 236 | M | A | 0.4024 | |
| 237 | D | A | -0.2253 | |
| 238 | G | A | 0.0000 | |
| 239 | T | A | 0.0715 | |
| 240 | W | A | 0.0000 | |
| 241 | V | A | 0.0000 | |
| 242 | A | A | -0.2215 | |
| 243 | M | A | 0.0000 | |
| 244 | Q | A | -1.3714 | |
| 245 | T | A | -1.8588 | |
| 246 | S | A | -2.2440 | |
| 247 | D | A | -3.4974 | |
| 248 | E | A | -3.0889 | |
| 249 | T | A | -2.2789 | |
| 250 | K | A | -2.0400 | |
| 251 | W | A | -0.4399 | |
| 252 | C | A | -0.6548 | |
| 253 | P | A | -0.9211 | |
| 254 | P | A | -1.2813 | |
| 255 | D | A | -2.0733 | |
| 256 | Q | A | -1.2442 | |
| 257 | L | A | -0.2489 | |
| 258 | V | A | 0.0000 | |
| 259 | N | A | 0.5529 | |
| 260 | L | A | 1.1051 | |
| 261 | H | A | 0.5488 | |
| 262 | D | A | 0.0000 | |
| 263 | F | A | 0.9061 | |
| 264 | R | A | -0.9123 | |
| 265 | S | A | -0.5836 | |
| 266 | D | A | -1.1278 | |
| 267 | E | A | -1.9264 | |
| 268 | I | A | 0.0000 | |
| 269 | E | A | 0.0000 | |
| 270 | H | A | -1.9674 | |
| 271 | L | A | -0.8589 | |
| 272 | V | A | 0.0000 | |
| 273 | V | A | -1.0503 | |
| 274 | E | A | -2.1973 | |
| 275 | E | A | 0.0000 | |
| 276 | L | A | 0.0000 | |
| 277 | V | A | -1.9248 | |
| 278 | K | A | -3.3791 | |
| 279 | K | A | -3.0184 | |
| 280 | R | A | -3.2344 | |
| 281 | E | A | -3.7630 | |
| 282 | E | A | -3.9828 | |
| 283 | C | A | 0.0000 | |
| 284 | L | A | -1.9469 | |
| 285 | D | A | -3.2083 | |
| 286 | A | A | 0.0000 | |
| 287 | L | A | -1.6465 | |
| 288 | E | A | -2.3950 | |
| 289 | S | A | -1.5109 | |
| 290 | I | A | 0.0000 | |
| 291 | M | A | -1.3213 | |
| 292 | T | A | -1.0291 | |
| 293 | T | A | -1.0979 | |
| 294 | K | A | -1.8980 | |
| 295 | S | A | -0.7968 | |
| 296 | V | A | -0.3311 | |
| 297 | S | A | -0.1353 | |
| 298 | F | A | 0.0003 | |
| 299 | R | A | -1.0809 | |
| 300 | R | A | -1.3545 | |
| 301 | L | A | 0.0000 | |
| 302 | S | A | 0.0000 | |
| 303 | H | A | -1.5476 | |
| 304 | L | A | 0.0000 | |
| 305 | R | A | 0.0000 | |
| 306 | K | A | 0.0000 | |
| 307 | L | A | -0.2574 | |
| 308 | V | A | 0.0000 | |
| 309 | P | A | -0.2906 | |
| 310 | G | A | 0.0000 | |
| 311 | F | A | 0.2119 | |
| 312 | G | A | -0.3606 | |
| 313 | K | A | -1.1855 | |
| 314 | A | A | 0.0000 | |
| 315 | Y | A | 0.0000 | |
| 316 | T | A | 0.0000 | |
| 317 | I | A | -0.1696 | |
| 318 | F | A | -0.7724 | |
| 319 | N | A | -1.9838 | |
| 320 | K | A | -2.1116 | |
| 321 | T | A | -1.2459 | |
| 322 | L | A | 0.0000 | |
| 323 | M | A | -0.3999 | |
| 324 | E | A | -0.9144 | |
| 325 | A | A | 0.0000 | |
| 326 | D | A | -1.5783 | |
| 327 | A | A | 0.0000 | |
| 328 | H | A | -1.4139 | |
| 329 | Y | A | 0.0000 | |
| 330 | K | A | -1.6466 | |
| 331 | S | A | -1.3057 | |
| 332 | V | A | 0.0000 | |
| 333 | R | A | -2.5050 | |
| 334 | T | A | -1.5567 | |
| 335 | W | A | -0.8945 | |
| 336 | N | A | -1.7991 | |
| 337 | E | A | -1.7153 | |
| 338 | I | A | 0.0000 | |
| 339 | I | A | -0.9102 | |
| 340 | P | A | -1.0796 | |
| 341 | S | A | -1.3841 | |
| 342 | K | A | -2.6153 | |
| 343 | G | A | -1.9577 | |
| 344 | C | A | 0.0000 | |
| 345 | L | A | 0.0000 | |
| 346 | K | A | -1.7593 | |
| 347 | V | A | 0.0000 | |
| 348 | G | A | -2.3471 | |
| 349 | G | A | -2.1094 | |
| 350 | R | A | -2.3083 | |
| 351 | C | A | -0.9109 | |
| 352 | H | A | -0.8853 | |
| 353 | P | A | -0.7496 | |
| 354 | H | A | -0.5657 | |
| 355 | V | A | -0.1259 | |
| 356 | N | A | -1.0912 | |
| 357 | G | A | -0.7499 | |
| 358 | V | A | 0.1799 | |
| 359 | F | A | 0.0000 | |
| 360 | F | A | 0.0000 | |
| 361 | N | A | 0.0000 | |
| 362 | G | A | 0.0000 | |
| 363 | I | A | 0.0000 | |
| 364 | I | A | 0.1983 | |
| 365 | L | A | -0.9926 | |
| 366 | G | A | -1.2221 | |
| 367 | P | A | -1.6637 | |
| 368 | D | A | -3.1393 | |
| 369 | D | A | -3.2650 | |
| 370 | H | A | -2.3604 | |
| 371 | V | A | 0.0000 | |
| 372 | L | A | 0.0835 | |
| 373 | I | A | 0.0000 | |
| 374 | P | A | -0.4472 | |
| 375 | E | A | -0.5282 | |
| 376 | M | A | -0.3614 | |
| 377 | Q | A | -1.0097 | |
| 378 | S | A | -0.5160 | |
| 379 | S | A | -0.3623 | |
| 380 | L | A | 0.5947 | |
| 381 | L | A | -0.1448 | |
| 382 | Q | A | -1.5584 | |
| 383 | Q | A | -1.5308 | |
| 384 | H | A | -0.8507 | |
| 385 | M | A | -1.5924 | |
| 386 | E | A | -2.4989 | |
| 387 | L | A | -1.3424 | |
| 388 | L | A | -1.5145 | |
| 389 | K | A | -1.9071 | |
| 390 | S | A | -0.8329 | |
| 391 | S | A | 0.0000 | |
| 392 | V | A | 0.9264 | |
| 393 | I | A | 1.3736 | |
| 394 | P | A | 0.9550 | |
| 395 | L | A | 1.0863 | |
| 396 | M | A | 1.3489 | |
| 397 | H | A | 0.7089 | |
| 398 | P | A | 0.4874 | |
| 399 | L | A | 0.8664 | |
| 400 | A | A | -0.7750 | |
| 401 | D | A | -1.7495 | |
| 402 | P | A | -0.9627 | |
| 403 | S | A | -0.2915 | |
| 404 | T | A | 0.4239 | |
| 405 | V | A | 1.8832 | |
| 406 | F | A | 1.0510 | |
| 407 | K | A | -1.8565 | |
| 408 | E | A | -2.8596 | |
| 409 | G | A | -3.1795 | |
| 410 | D | A | -3.6612 | |
| 411 | E | A | -3.8628 | |
| 412 | A | A | -3.0577 | |
| 413 | E | A | -3.6805 | |
| 414 | D | A | -2.8019 | |
| 415 | F | A | -0.7754 | |
| 416 | V | A | 0.0000 | |
| 417 | E | A | -2.0740 | |
| 418 | V | A | 0.1216 | |
| 419 | H | A | -0.7819 | |
| 420 | L | A | -0.6557 | |
| 421 | P | A | -1.0976 | |
| 422 | D | A | -1.2976 | |
| 423 | V | A | 0.7663 | |
| 424 | Y | A | 0.8139 | |
| 425 | K | A | -1.2444 | |
| 426 | Q | A | -0.5361 | |
| 427 | I | A | 1.5083 | |
| 428 | S | A | 0.1482 | |
| 429 | G | A | 0.0037 | |
| 430 | V | A | 1.3132 | |
| 431 | D | A | -0.0297 | |
| 432 | L | A | 1.3118 | |
| 433 | G | A | 0.4805 | |
| 434 | L | A | 1.2054 | |
| 435 | P | A | 0.1952 | |
| 436 | N | A | -0.8426 | |
| 437 | W | A | 0.0849 | |
| 438 | G | A | -1.1612 | |
| 439 | K | A | -1.8208 |
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 | -0.5379 | 5.7825 | View | CSV | PDB |
| 4.5 | -0.6132 | 5.7825 | View | CSV | PDB |
| 5.0 | -0.7063 | 5.7825 | View | CSV | PDB |
| 5.5 | -0.7994 | 5.7825 | View | CSV | PDB |
| 6.0 | -0.875 | 5.7825 | View | CSV | PDB |
| 6.5 | -0.9217 | 5.7825 | View | CSV | PDB |
| 7.0 | -0.9392 | 5.7825 | View | CSV | PDB |
| 7.5 | -0.9359 | 5.7825 | View | CSV | PDB |
| 8.0 | -0.9202 | 5.7825 | View | CSV | PDB |
| 8.5 | -0.8953 | 5.7823 | View | CSV | PDB |
| 9.0 | -0.8607 | 5.782 | 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