| Chain sequence(s) |
A: MAGIMFTAELASWAREPDPGRFPYDAVVREYHRVGKHFVPAELLQELTRVRDMLPAVHGPWPEIRALASFLDTALDKPDGRYDYPTYLALPVLELPSADDPVSTAPFARPRCDRLIAQLVADALDFELAALDGLSVRLPEMRPGEDLVVKRCKHGLRAVLPALGRMALDRGVTATGHIDRARQVRTLVRADMSVAERRAVQLSVLPVYVSHDEYLFLRVLQSFETTFVLLAMDLRAAIEALAGRRAEEAVHFIRGAEEALRESAPLFSMLATMQIGSFRTFREFTEGASAIQSRGYKLVEALCRTPDKERAESPAFHSVPEIHARLAGGHPNLDDAYREARESGALDAEAAAAVESAMTGFAQALQRWRGTHYRLAVRMLGEATGTGYTEGTPYLDSVRDIPVFHHAAPAADRTVRTR
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 (00:04:58)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/75c326501bbe3d2/tmp/folded.pdb (00:04:58)
[INFO] Main: Simulation completed successfully. (00:07:16)
|
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 | 1.7419 | |
| 2 | A | A | 0.9374 | |
| 3 | G | A | 0.9580 | |
| 4 | I | A | 2.2893 | |
| 5 | M | A | 1.2568 | |
| 6 | F | A | 0.0000 | |
| 7 | T | A | -0.1167 | |
| 8 | A | A | -0.0649 | |
| 9 | E | A | -1.1898 | |
| 10 | L | A | 0.0000 | |
| 11 | A | A | -1.1798 | |
| 12 | S | A | -1.5707 | |
| 13 | W | A | 0.0000 | |
| 14 | A | A | -1.9504 | |
| 15 | R | A | -2.8335 | |
| 16 | E | A | -3.1187 | |
| 17 | P | A | -2.2434 | |
| 18 | D | A | -2.3595 | |
| 19 | P | A | 0.0000 | |
| 20 | G | A | -1.5575 | |
| 21 | R | A | -2.4322 | |
| 22 | F | A | 0.0000 | |
| 23 | P | A | -1.4969 | |
| 24 | Y | A | 0.0000 | |
| 25 | D | A | -2.1466 | |
| 26 | A | A | 0.0000 | |
| 27 | V | A | 0.0000 | |
| 28 | V | A | 0.0000 | |
| 29 | R | A | -1.6739 | |
| 30 | E | A | 0.0000 | |
| 31 | Y | A | 0.0000 | |
| 32 | H | A | 0.0000 | |
| 33 | R | A | -1.4053 | |
| 34 | V | A | -0.2904 | |
| 35 | G | A | 0.0000 | |
| 36 | K | A | 0.0000 | |
| 37 | H | A | -0.1384 | |
| 38 | F | A | 1.0262 | |
| 39 | V | A | 0.0000 | |
| 40 | P | A | -0.4364 | |
| 41 | A | A | -0.9640 | |
| 42 | E | A | -2.2597 | |
| 43 | L | A | 0.0000 | |
| 44 | L | A | -1.2243 | |
| 45 | Q | A | -2.2023 | |
| 46 | E | A | -1.8940 | |
| 47 | L | A | 0.0000 | |
| 48 | T | A | -1.9939 | |
| 49 | R | A | -2.1708 | |
| 50 | V | A | 0.0000 | |
| 51 | R | A | -1.8296 | |
| 52 | D | A | -2.3111 | |
| 53 | M | A | -1.0678 | |
| 54 | L | A | -0.9768 | |
| 55 | P | A | -0.6427 | |
| 56 | A | A | -0.4557 | |
| 57 | V | A | 0.0000 | |
| 58 | H | A | -1.2276 | |
| 59 | G | A | -0.9888 | |
| 60 | P | A | -0.5679 | |
| 61 | W | A | 0.2267 | |
| 62 | P | A | -0.5234 | |
| 63 | E | A | -1.3428 | |
| 64 | I | A | -0.7508 | |
| 65 | R | A | -1.1085 | |
| 66 | A | A | -1.0716 | |
| 67 | L | A | 0.0000 | |
| 68 | A | A | -0.7557 | |
| 69 | S | A | 0.0000 | |
| 70 | F | A | 0.0000 | |
| 71 | L | A | 0.0000 | |
| 72 | D | A | -0.9954 | |
| 73 | T | A | 0.0000 | |
| 74 | A | A | 0.0000 | |
| 75 | L | A | 0.0000 | |
| 76 | D | A | 0.0000 | |
| 77 | K | A | -1.3612 | |
| 78 | P | A | -1.3214 | |
| 79 | D | A | -1.7765 | |
| 80 | G | A | -1.5514 | |
| 81 | R | A | -1.6156 | |
| 82 | Y | A | -1.3154 | |
| 83 | D | A | -1.0490 | |
| 84 | Y | A | 0.0000 | |
| 85 | P | A | -0.1830 | |
| 86 | T | A | 0.0000 | |
| 87 | Y | A | 0.0000 | |
| 88 | L | A | 0.0000 | |
| 89 | A | A | 0.0000 | |
| 90 | L | A | -0.2427 | |
| 91 | P | A | -0.7286 | |
| 92 | V | A | 0.0000 | |
| 93 | L | A | 0.0000 | |
| 94 | E | A | -1.7407 | |
| 95 | L | A | -0.8897 | |
| 96 | P | A | -1.1745 | |
| 97 | S | A | -1.2351 | |
| 98 | A | A | -1.2100 | |
| 99 | D | A | -2.2196 | |
| 100 | D | A | -1.6778 | |
| 101 | P | A | -1.0111 | |
| 102 | V | A | -0.6457 | |
| 103 | S | A | -0.2784 | |
| 104 | T | A | 0.1715 | |
| 105 | A | A | 0.0000 | |
| 106 | P | A | 0.2672 | |
| 107 | F | A | 0.9262 | |
| 108 | A | A | 0.0000 | |
| 109 | R | A | -0.7777 | |
| 110 | P | A | -1.0954 | |
| 111 | R | A | -1.7884 | |
| 112 | C | A | 0.0000 | |
| 113 | D | A | 0.0000 | |
| 114 | R | A | -1.3367 | |
| 115 | L | A | 0.0000 | |
| 116 | I | A | -0.2007 | |
| 117 | A | A | 0.0000 | |
| 118 | Q | A | 0.0000 | |
| 119 | L | A | 0.0000 | |
| 120 | V | A | 0.0000 | |
| 121 | A | A | 0.0000 | |
| 122 | D | A | 0.0000 | |
| 123 | A | A | 0.0000 | |
| 124 | L | A | 0.0000 | |
| 125 | D | A | -0.4681 | |
| 126 | F | A | 0.0000 | |
| 127 | E | A | 0.0000 | |
| 128 | L | A | 0.0000 | |
| 129 | A | A | 0.4063 | |
| 130 | A | A | 0.0699 | |
| 131 | L | A | -0.3169 | |
| 132 | D | A | -0.4860 | |
| 133 | G | A | 0.3730 | |
| 134 | L | A | 1.4388 | |
| 135 | S | A | 1.1354 | |
| 136 | V | A | 1.2401 | |
| 137 | R | A | -0.3050 | |
| 138 | L | A | 0.0000 | |
| 139 | P | A | -0.7793 | |
| 140 | E | A | -1.1390 | |
| 141 | M | A | -0.8868 | |
| 142 | R | A | -1.2833 | |
| 143 | P | A | -1.3012 | |
| 144 | G | A | -1.7542 | |
| 145 | E | A | -2.7733 | |
| 146 | D | A | -2.6553 | |
| 147 | L | A | -1.6395 | |
| 148 | V | A | 0.0000 | |
| 149 | V | A | -1.2228 | |
| 150 | K | A | -1.4906 | |
| 151 | R | A | 0.0000 | |
| 152 | C | A | 0.0000 | |
| 153 | K | A | -1.4727 | |
| 154 | H | A | -1.3051 | |
| 155 | G | A | 0.0000 | |
| 156 | L | A | 0.0000 | |
| 157 | R | A | -1.9626 | |
| 158 | A | A | 0.0000 | |
| 159 | V | A | 0.0000 | |
| 160 | L | A | -0.6648 | |
| 161 | P | A | -0.7398 | |
| 162 | A | A | 0.0000 | |
| 163 | L | A | 0.0000 | |
| 164 | G | A | -1.3292 | |
| 165 | R | A | -1.3704 | |
| 166 | M | A | -0.9104 | |
| 167 | A | A | -0.9596 | |
| 168 | L | A | -1.0293 | |
| 169 | D | A | -1.8416 | |
| 170 | R | A | -2.2796 | |
| 171 | G | A | -1.3428 | |
| 172 | V | A | 0.0000 | |
| 173 | T | A | -1.0210 | |
| 174 | A | A | -0.8645 | |
| 175 | T | A | -0.6567 | |
| 176 | G | A | -1.0430 | |
| 177 | H | A | -1.2931 | |
| 178 | I | A | -1.2502 | |
| 179 | D | A | -2.0923 | |
| 180 | R | A | -1.6659 | |
| 181 | A | A | 0.0000 | |
| 182 | R | A | -1.3980 | |
| 183 | Q | A | -1.2936 | |
| 184 | V | A | 0.0000 | |
| 185 | R | A | -1.0038 | |
| 186 | T | A | -0.7019 | |
| 187 | L | A | -0.6377 | |
| 188 | V | A | 0.0000 | |
| 189 | R | A | -0.9691 | |
| 190 | A | A | -0.7576 | |
| 191 | D | A | -1.0554 | |
| 192 | M | A | 0.0000 | |
| 193 | S | A | -0.0126 | |
| 194 | V | A | 0.9655 | |
| 195 | A | A | -0.0404 | |
| 196 | E | A | -0.9967 | |
| 197 | R | A | -1.1662 | |
| 198 | R | A | -1.2748 | |
| 199 | A | A | -1.0445 | |
| 200 | V | A | 0.0000 | |
| 201 | Q | A | -1.3907 | |
| 202 | L | A | 0.0000 | |
| 203 | S | A | 0.0000 | |
| 204 | V | A | 0.0000 | |
| 205 | L | A | 0.0000 | |
| 206 | P | A | 0.0000 | |
| 207 | V | A | 0.0000 | |
| 208 | Y | A | -0.1207 | |
| 209 | V | A | -0.3613 | |
| 210 | S | A | 0.0000 | |
| 211 | H | A | 0.0000 | |
| 212 | D | A | 0.0000 | |
| 213 | E | A | 0.0000 | |
| 214 | Y | A | 0.0000 | |
| 215 | L | A | 0.0000 | |
| 216 | F | A | 0.2742 | |
| 217 | L | A | 0.0000 | |
| 218 | R | A | 0.0000 | |
| 219 | V | A | 0.0000 | |
| 220 | L | A | 0.2225 | |
| 221 | Q | A | 0.0000 | |
| 222 | S | A | 0.0000 | |
| 223 | F | A | 0.0000 | |
| 224 | E | A | 0.0000 | |
| 225 | T | A | 0.0000 | |
| 226 | T | A | 0.0000 | |
| 227 | F | A | 0.0000 | |
| 228 | V | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | L | A | 0.0000 | |
| 231 | A | A | 0.0000 | |
| 232 | M | A | 0.0000 | |
| 233 | D | A | 0.0000 | |
| 234 | L | A | 0.0000 | |
| 235 | R | A | -0.9685 | |
| 236 | A | A | 0.0000 | |
| 237 | A | A | 0.0000 | |
| 238 | I | A | 0.0000 | |
| 239 | E | A | -2.5980 | |
| 240 | A | A | 0.0000 | |
| 241 | L | A | 0.0000 | |
| 242 | A | A | -1.8229 | |
| 243 | G | A | -2.1969 | |
| 244 | R | A | -3.4630 | |
| 245 | R | A | -3.9293 | |
| 246 | A | A | 0.0000 | |
| 247 | E | A | -3.3489 | |
| 248 | E | A | -3.5873 | |
| 249 | A | A | 0.0000 | |
| 250 | V | A | -1.9390 | |
| 251 | H | A | -2.2520 | |
| 252 | F | A | -1.5018 | |
| 253 | I | A | 0.0000 | |
| 254 | R | A | -2.3459 | |
| 255 | G | A | -1.6390 | |
| 256 | A | A | 0.0000 | |
| 257 | E | A | -2.0266 | |
| 258 | E | A | -2.3543 | |
| 259 | A | A | 0.0000 | |
| 260 | L | A | 0.0000 | |
| 261 | R | A | -2.6204 | |
| 262 | E | A | -1.6790 | |
| 263 | S | A | 0.0000 | |
| 264 | A | A | -1.1564 | |
| 265 | P | A | -0.9501 | |
| 266 | L | A | 0.0000 | |
| 267 | F | A | 0.0000 | |
| 268 | S | A | -0.4662 | |
| 269 | M | A | 0.0000 | |
| 270 | L | A | 0.0000 | |
| 271 | A | A | -0.5445 | |
| 272 | T | A | 0.0000 | |
| 273 | M | A | 0.0000 | |
| 274 | Q | A | -0.8156 | |
| 275 | I | A | -0.3650 | |
| 276 | G | A | -0.5070 | |
| 277 | S | A | 0.0000 | |
| 278 | F | A | 0.0000 | |
| 279 | R | A | -1.8814 | |
| 280 | T | A | -1.2547 | |
| 281 | F | A | 0.0000 | |
| 282 | R | A | -1.9529 | |
| 283 | E | A | -2.6544 | |
| 284 | F | A | -1.4722 | |
| 285 | T | A | 0.0000 | |
| 286 | E | A | -2.2407 | |
| 287 | G | A | -1.2152 | |
| 288 | A | A | 0.0000 | |
| 289 | S | A | -0.3776 | |
| 290 | A | A | -0.1497 | |
| 291 | I | A | 0.0000 | |
| 292 | Q | A | -0.6350 | |
| 293 | S | A | 0.0000 | |
| 294 | R | A | -0.7418 | |
| 295 | G | A | -0.2629 | |
| 296 | Y | A | -0.0446 | |
| 297 | K | A | 0.0000 | |
| 298 | L | A | 0.0000 | |
| 299 | V | A | 0.0000 | |
| 300 | E | A | 0.0000 | |
| 301 | A | A | 0.0000 | |
| 302 | L | A | 0.0000 | |
| 303 | C | A | 0.0000 | |
| 304 | R | A | -0.7677 | |
| 305 | T | A | -0.9496 | |
| 306 | P | A | 0.0000 | |
| 307 | D | A | -2.8784 | |
| 308 | K | A | -3.6828 | |
| 309 | E | A | -3.6628 | |
| 310 | R | A | 0.0000 | |
| 311 | A | A | -2.6020 | |
| 312 | E | A | -3.4077 | |
| 313 | S | A | -2.1798 | |
| 314 | P | A | -1.0906 | |
| 315 | A | A | 0.0000 | |
| 316 | F | A | 0.0000 | |
| 317 | H | A | -1.8192 | |
| 318 | S | A | -1.0289 | |
| 319 | V | A | 0.0000 | |
| 320 | P | A | -1.3379 | |
| 321 | E | A | -1.5748 | |
| 322 | I | A | 0.0000 | |
| 323 | H | A | -1.4497 | |
| 324 | A | A | -1.0860 | |
| 325 | R | A | -1.3298 | |
| 326 | L | A | -0.7675 | |
| 327 | A | A | -0.5301 | |
| 328 | G | A | -0.9462 | |
| 329 | G | A | -0.9139 | |
| 330 | H | A | -0.8131 | |
| 331 | P | A | -0.9401 | |
| 332 | N | A | 0.0000 | |
| 333 | L | A | 0.0000 | |
| 334 | D | A | 0.0000 | |
| 335 | D | A | -1.4980 | |
| 336 | A | A | -1.4491 | |
| 337 | Y | A | 0.0000 | |
| 338 | R | A | -2.5518 | |
| 339 | E | A | -3.2143 | |
| 340 | A | A | 0.0000 | |
| 341 | R | A | -2.9817 | |
| 342 | E | A | -3.2157 | |
| 343 | S | A | -2.1416 | |
| 344 | G | A | -2.2772 | |
| 345 | A | A | -2.2897 | |
| 346 | L | A | 0.0000 | |
| 347 | D | A | -2.5467 | |
| 348 | A | A | -1.8200 | |
| 349 | E | A | -2.3859 | |
| 350 | A | A | -2.3286 | |
| 351 | A | A | -1.5009 | |
| 352 | A | A | -1.1207 | |
| 353 | A | A | -0.9432 | |
| 354 | V | A | 0.0000 | |
| 355 | E | A | -1.0235 | |
| 356 | S | A | -0.7219 | |
| 357 | A | A | 0.0000 | |
| 358 | M | A | 0.0000 | |
| 359 | T | A | -0.7066 | |
| 360 | G | A | -0.9179 | |
| 361 | F | A | 0.0000 | |
| 362 | A | A | 0.0000 | |
| 363 | Q | A | -1.2542 | |
| 364 | A | A | -1.7000 | |
| 365 | L | A | 0.0000 | |
| 366 | Q | A | -1.9249 | |
| 367 | R | A | -2.6875 | |
| 368 | W | A | 0.0000 | |
| 369 | R | A | 0.0000 | |
| 370 | G | A | -1.8304 | |
| 371 | T | A | -1.2389 | |
| 372 | H | A | -1.1786 | |
| 373 | Y | A | -1.2514 | |
| 374 | R | A | -1.9779 | |
| 375 | L | A | -1.1035 | |
| 376 | A | A | 0.0000 | |
| 377 | V | A | -1.0406 | |
| 378 | R | A | -1.7288 | |
| 379 | M | A | 0.0000 | |
| 380 | L | A | 0.0000 | |
| 381 | G | A | -1.2800 | |
| 382 | E | A | -2.2938 | |
| 383 | A | A | -1.3686 | |
| 384 | T | A | -0.9779 | |
| 385 | G | A | -0.6965 | |
| 386 | T | A | -0.8531 | |
| 387 | G | A | -0.2789 | |
| 388 | Y | A | 0.5152 | |
| 389 | T | A | -0.3423 | |
| 390 | E | A | -1.8056 | |
| 391 | G | A | 0.0000 | |
| 392 | T | A | 0.0000 | |
| 393 | P | A | -1.1467 | |
| 394 | Y | A | -0.8284 | |
| 395 | L | A | -0.9743 | |
| 396 | D | A | -1.5132 | |
| 397 | S | A | -0.9616 | |
| 398 | V | A | -0.8283 | |
| 399 | R | A | -1.8371 | |
| 400 | D | A | -2.3635 | |
| 401 | I | A | -1.0682 | |
| 402 | P | A | -0.9922 | |
| 403 | V | A | 0.0000 | |
| 404 | F | A | 0.0000 | |
| 405 | H | A | -1.3153 | |
| 406 | H | A | -1.0587 | |
| 407 | A | A | 0.0000 | |
| 408 | A | A | -0.6003 | |
| 409 | P | A | -0.7439 | |
| 410 | A | A | -0.7818 | |
| 411 | A | A | -1.2281 | |
| 412 | D | A | -2.5200 | |
| 413 | R | A | -2.5924 | |
| 414 | T | A | -1.1388 | |
| 415 | V | A | -0.3038 | |
| 416 | R | A | -2.0289 | |
| 417 | T | A | -1.6202 | |
| 418 | R | A | -2.0636 |
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 | -0.5323 | 4.057 | View | CSV | PDB |
| 4.5 | -0.6046 | 4.0267 | View | CSV | PDB |
| 5.0 | -0.6932 | 3.9841 | View | CSV | PDB |
| 5.5 | -0.786 | 3.9424 | View | CSV | PDB |
| 6.0 | -0.8725 | 3.9156 | View | CSV | PDB |
| 6.5 | -0.9458 | 3.9078 | View | CSV | PDB |
| 7.0 | -1.0028 | 3.9105 | View | CSV | PDB |
| 7.5 | -1.0457 | 3.9143 | View | CSV | PDB |
| 8.0 | -1.0785 | 3.9163 | View | CSV | PDB |
| 8.5 | -1.1023 | 3.917 | View | CSV | PDB |
| 9.0 | -1.1153 | 3.9172 | 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