| Chain sequence(s) |
A: MDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSIGGSSGGEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFNGGSSGGFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTHHHHHH
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 partially or entirely disordered. Average 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 (00:07:25)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/16f934adf86011b/tmp/folded.pdb (00:07:25)
[INFO] Main: Simulation completed successfully. (00:15:20)
|
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 | -0.5988 | |
| 2 | D | A | -2.4863 | |
| 3 | D | A | -3.1707 | |
| 4 | R | A | -2.8013 | |
| 5 | F | A | -0.7675 | |
| 6 | N | A | -2.1581 | |
| 7 | D | A | -1.7248 | |
| 8 | V | A | 0.5761 | |
| 9 | N | A | -0.6259 | |
| 10 | T | A | -0.4047 | |
| 11 | I | A | 0.4483 | |
| 12 | N | A | -2.0114 | |
| 13 | K | A | -2.7352 | |
| 14 | K | A | -2.7038 | |
| 15 | Q | A | -1.8189 | |
| 16 | F | A | 0.2990 | |
| 17 | T | A | -0.9425 | |
| 18 | E | A | -2.0596 | |
| 19 | E | A | -2.3019 | |
| 20 | E | A | -0.9497 | |
| 21 | F | A | 0.6233 | |
| 22 | S | A | -0.8616 | |
| 23 | R | A | -1.8083 | |
| 24 | L | A | 0.0130 | |
| 25 | I | A | 0.3252 | |
| 26 | N | A | -1.1315 | |
| 27 | S | A | -0.8604 | |
| 28 | M | A | -0.1077 | |
| 29 | L | A | -0.1477 | |
| 30 | K | A | -2.0650 | |
| 31 | E | A | -2.7325 | |
| 32 | Y | A | -0.8358 | |
| 33 | I | A | -1.2517 | |
| 34 | E | A | -4.0984 | |
| 35 | D | A | -4.7478 | |
| 36 | N | A | -4.6916 | |
| 37 | K | A | -5.2833 | |
| 38 | K | A | -5.4772 | |
| 39 | D | A | -5.3580 | |
| 40 | K | A | -4.7197 | |
| 41 | H | A | -3.5455 | |
| 42 | P | A | -2.2159 | |
| 43 | T | A | -1.6981 | |
| 44 | Q | A | -2.2833 | |
| 45 | K | A | -2.4278 | |
| 46 | T | A | -1.5409 | |
| 47 | T | A | -1.2431 | |
| 48 | P | A | -1.4164 | |
| 49 | K | A | -1.9980 | |
| 50 | P | A | -1.2337 | |
| 51 | T | A | -0.9438 | |
| 52 | T | A | -1.0220 | |
| 53 | P | A | -1.2149 | |
| 54 | K | A | -2.0696 | |
| 55 | Q | A | -1.6339 | |
| 56 | I | A | -0.0852 | |
| 57 | N | A | -1.7427 | |
| 58 | D | A | -2.3306 | |
| 59 | G | A | -1.8937 | |
| 60 | T | A | -1.4223 | |
| 61 | S | A | -1.9565 | |
| 62 | D | A | -2.7964 | |
| 63 | K | A | -2.9074 | |
| 64 | T | A | -1.8192 | |
| 65 | S | A | -1.6567 | |
| 66 | D | A | -2.3601 | |
| 67 | T | A | -1.2828 | |
| 68 | H | A | -1.1786 | |
| 69 | T | A | -0.3882 | |
| 70 | I | A | 0.4444 | |
| 71 | K | A | -1.7665 | |
| 72 | R | A | -2.2687 | |
| 73 | T | A | -1.4556 | |
| 74 | T | A | -1.2621 | |
| 75 | P | A | -1.3816 | |
| 76 | K | A | -1.9909 | |
| 77 | P | A | -1.2207 | |
| 78 | T | A | -0.9297 | |
| 79 | T | A | -1.0029 | |
| 80 | P | A | -1.2419 | |
| 81 | K | A | -2.0624 | |
| 82 | Q | A | -1.6223 | |
| 83 | I | A | -0.0864 | |
| 84 | N | A | -1.7536 | |
| 85 | D | A | -2.2989 | |
| 86 | G | A | -1.7089 | |
| 87 | T | A | -1.1686 | |
| 88 | S | A | -1.6294 | |
| 89 | D | A | -2.7533 | |
| 90 | K | A | -2.7069 | |
| 91 | T | A | -1.8271 | |
| 92 | S | A | -1.6335 | |
| 93 | D | A | -2.1998 | |
| 94 | T | A | -1.2800 | |
| 95 | H | A | -1.1847 | |
| 96 | T | A | -0.3816 | |
| 97 | I | A | 0.4205 | |
| 98 | K | A | -1.7652 | |
| 99 | R | A | -2.2652 | |
| 100 | T | A | -1.4470 | |
| 101 | T | A | -1.2725 | |
| 102 | P | A | -1.4027 | |
| 103 | K | A | -1.9943 | |
| 104 | P | A | -1.2261 | |
| 105 | T | A | -0.9330 | |
| 106 | T | A | -1.0125 | |
| 107 | P | A | -1.2405 | |
| 108 | K | A | -2.0659 | |
| 109 | Q | A | -1.6731 | |
| 110 | I | A | -0.1686 | |
| 111 | N | A | -1.7880 | |
| 112 | D | A | -2.3287 | |
| 113 | G | A | -1.7440 | |
| 114 | T | A | -1.8357 | |
| 115 | S | A | -1.9655 | |
| 116 | D | A | -3.1343 | |
| 117 | K | A | -3.2423 | |
| 118 | P | A | -1.9833 | |
| 119 | K | A | -2.1398 | |
| 120 | S | A | 0.0109 | |
| 121 | I | A | 2.3311 | |
| 122 | A | A | 2.0660 | |
| 123 | D | A | 1.7005 | |
| 124 | I | A | 3.3701 | |
| 125 | F | A | 4.0016 | |
| 126 | L | A | 3.3690 | |
| 127 | I | A | 2.5851 | |
| 128 | N | A | -0.5250 | |
| 129 | K | A | -2.0363 | |
| 130 | P | A | -0.9404 | |
| 131 | K | A | -1.3890 | |
| 132 | V | A | 1.5057 | |
| 133 | P | A | 1.7974 | |
| 134 | L | A | 2.6818 | |
| 135 | W | A | 2.8270 | |
| 136 | I | A | 2.9802 | |
| 137 | V | A | 3.0776 | |
| 138 | N | A | 2.1429 | |
| 139 | P | A | 2.1843 | |
| 140 | L | A | 2.8519 | |
| 141 | Y | A | 2.4335 | |
| 142 | Y | A | 2.1841 | |
| 143 | M | A | 1.9449 | |
| 144 | V | A | 1.5384 | |
| 145 | E | A | 0.1373 | |
| 146 | K | A | -0.4414 | |
| 147 | F | A | 1.0329 | |
| 148 | V | A | 1.6214 | |
| 149 | Q | A | 0.5034 | |
| 150 | I | A | 1.4778 | |
| 151 | M | A | 1.7340 | |
| 152 | G | A | 1.2155 | |
| 153 | Y | A | 1.8363 | |
| 154 | L | A | 1.7117 | |
| 155 | L | A | 0.7968 | |
| 156 | E | A | -1.6209 | |
| 157 | D | A | -2.7107 | |
| 158 | D | A | -3.3773 | |
| 159 | D | A | -2.9587 | |
| 160 | T | A | -1.1586 | |
| 161 | L | A | -0.0329 | |
| 162 | E | A | -0.7038 | |
| 163 | L | A | 0.8471 | |
| 164 | N | A | -0.3882 | |
| 165 | L | A | 0.8585 | |
| 166 | P | A | 0.2420 | |
| 167 | K | A | -0.4898 | |
| 168 | Y | A | 1.3465 | |
| 169 | Y | A | 1.5200 | |
| 170 | Y | A | 0.7972 | |
| 171 | D | A | -1.2223 | |
| 172 | K | A | -1.7038 | |
| 173 | S | A | -0.6749 | |
| 174 | I | A | 0.7076 | |
| 175 | G | A | -0.4802 | |
| 176 | G | A | -0.3449 | |
| 177 | S | A | -0.5768 | |
| 178 | S | A | -1.1788 | |
| 179 | G | A | -1.3382 | |
| 180 | G | A | -2.0031 | |
| 181 | E | A | -2.6925 | |
| 182 | P | A | -2.1418 | |
| 183 | R | A | -2.6077 | |
| 184 | I | A | -1.5171 | |
| 185 | Q | A | -2.4538 | |
| 186 | K | A | -2.6443 | |
| 187 | E | A | -1.6989 | |
| 188 | Y | A | 0.6703 | |
| 189 | Y | A | 1.7874 | |
| 190 | Y | A | 1.7860 | |
| 191 | N | A | 0.1573 | |
| 192 | L | A | 0.3018 | |
| 193 | H | A | -1.7706 | |
| 194 | E | A | -3.0086 | |
| 195 | N | A | -3.0383 | |
| 196 | N | A | -2.8305 | |
| 197 | S | A | -2.0718 | |
| 198 | Q | A | -1.9676 | |
| 199 | A | A | -1.7709 | |
| 200 | N | A | -2.5264 | |
| 201 | H | A | -2.4668 | |
| 202 | N | A | -2.5450 | |
| 203 | K | A | -2.2661 | |
| 204 | F | A | -0.0815 | |
| 205 | H | A | -1.3188 | |
| 206 | E | A | -1.8254 | |
| 207 | M | A | -0.2469 | |
| 208 | P | A | -1.1448 | |
| 209 | E | A | -1.9789 | |
| 210 | Y | A | -0.9935 | |
| 211 | D | A | -2.6114 | |
| 212 | D | A | -2.7900 | |
| 213 | Q | A | -2.0767 | |
| 214 | L | A | -0.4060 | |
| 215 | P | A | -0.5035 | |
| 216 | D | A | -0.9782 | |
| 217 | F | A | 0.5778 | |
| 218 | P | A | -0.9270 | |
| 219 | H | A | -1.8158 | |
| 220 | K | A | -2.4076 | |
| 221 | Q | A | -2.3546 | |
| 222 | L | A | -1.6086 | |
| 223 | E | A | -3.5551 | |
| 224 | E | A | -3.9016 | |
| 225 | E | A | -4.1293 | |
| 226 | Q | A | -3.5245 | |
| 227 | N | A | -2.7121 | |
| 228 | P | A | -1.3612 | |
| 229 | F | A | 0.1889 | |
| 230 | H | A | -1.6434 | |
| 231 | K | A | -2.1819 | |
| 232 | L | A | -0.0175 | |
| 233 | S | A | -0.5404 | |
| 234 | E | A | -1.9333 | |
| 235 | V | A | 0.1249 | |
| 236 | L | A | 0.7242 | |
| 237 | N | A | -1.2240 | |
| 238 | S | A | -0.6240 | |
| 239 | G | A | -0.2297 | |
| 240 | S | A | 0.7633 | |
| 241 | V | A | 2.2608 | |
| 242 | V | A | 2.8429 | |
| 243 | P | A | 2.4079 | |
| 244 | L | A | 3.3972 | |
| 245 | W | A | 3.4977 | |
| 246 | L | A | 3.0401 | |
| 247 | V | A | 2.7837 | |
| 248 | N | A | 2.0470 | |
| 249 | P | A | 2.3863 | |
| 250 | I | A | 2.5765 | |
| 251 | Y | A | 2.9131 | |
| 252 | Y | A | 3.2036 | |
| 253 | V | A | 2.2301 | |
| 254 | L | A | 1.5758 | |
| 255 | E | A | 0.2618 | |
| 256 | L | A | 1.3293 | |
| 257 | F | A | 1.3478 | |
| 258 | P | A | 0.1954 | |
| 259 | R | A | -0.2156 | |
| 260 | A | A | 1.0358 | |
| 261 | I | A | 1.7369 | |
| 262 | S | A | 1.0504 | |
| 263 | Y | A | 1.6199 | |
| 264 | Y | A | 2.2635 | |
| 265 | F | A | 2.1642 | |
| 266 | N | A | 0.0954 | |
| 267 | G | A | 0.1351 | |
| 268 | G | A | -0.5140 | |
| 269 | S | A | -0.8489 | |
| 270 | S | A | -0.9293 | |
| 271 | G | A | -1.3131 | |
| 272 | G | A | -1.1962 | |
| 273 | F | A | -1.2825 | |
| 274 | D | A | -2.7619 | |
| 275 | A | A | -2.2157 | |
| 276 | S | A | -2.3510 | |
| 277 | N | A | -2.6296 | |
| 278 | F | A | 0.0000 | |
| 279 | K | A | -2.5417 | |
| 280 | D | A | -1.4347 | |
| 281 | F | A | 0.0000 | |
| 282 | S | A | -0.8269 | |
| 283 | S | A | -1.2395 | |
| 284 | I | A | 0.0000 | |
| 285 | A | A | -0.5757 | |
| 286 | S | A | -0.8466 | |
| 287 | A | A | -0.7383 | |
| 288 | S | A | -0.6970 | |
| 289 | S | A | 0.0000 | |
| 290 | S | A | -0.1809 | |
| 291 | W | A | 0.0000 | |
| 292 | Q | A | -1.2588 | |
| 293 | N | A | 0.0000 | |
| 294 | Q | A | -1.8637 | |
| 295 | S | A | -1.3776 | |
| 296 | G | A | -1.3393 | |
| 297 | S | A | 0.0000 | |
| 298 | T | A | -0.9339 | |
| 299 | M | A | 0.0000 | |
| 300 | I | A | -0.1112 | |
| 301 | I | A | 0.0000 | |
| 302 | Q | A | -1.5308 | |
| 303 | V | A | 0.0000 | |
| 304 | D | A | -0.9223 | |
| 305 | S | A | 0.2005 | |
| 306 | F | A | 1.0785 | |
| 307 | G | A | -0.6038 | |
| 308 | N | A | -1.1563 | |
| 309 | V | A | 0.0000 | |
| 310 | S | A | -1.2049 | |
| 311 | G | A | -0.7967 | |
| 312 | Q | A | -0.8791 | |
| 313 | Y | A | 0.0000 | |
| 314 | V | A | 0.0000 | |
| 315 | N | A | 0.0000 | |
| 316 | R | A | -2.7932 | |
| 317 | A | A | -2.0131 | |
| 318 | Q | A | -1.9958 | |
| 319 | G | A | -1.4403 | |
| 320 | T | A | -1.2111 | |
| 321 | G | A | -1.6004 | |
| 322 | C | A | 0.0000 | |
| 323 | Q | A | -2.7937 | |
| 324 | N | A | -2.3473 | |
| 325 | S | A | -1.8190 | |
| 326 | P | A | -1.2650 | |
| 327 | Y | A | 0.0000 | |
| 328 | P | A | -0.9228 | |
| 329 | L | A | 0.0000 | |
| 330 | T | A | -0.9817 | |
| 331 | G | A | -1.1857 | |
| 332 | R | A | -1.9552 | |
| 333 | V | A | -0.9531 | |
| 334 | N | A | -1.1518 | |
| 335 | G | A | -0.8011 | |
| 336 | T | A | -0.2129 | |
| 337 | F | A | 0.6473 | |
| 338 | I | A | 0.0000 | |
| 339 | A | A | -0.4724 | |
| 340 | F | A | 0.0000 | |
| 341 | S | A | -0.6624 | |
| 342 | V | A | 0.0000 | |
| 343 | G | A | -1.1595 | |
| 344 | W | A | 0.0000 | |
| 345 | N | A | -2.7308 | |
| 346 | N | A | -1.8675 | |
| 347 | S | A | -1.2637 | |
| 348 | T | A | -1.6387 | |
| 349 | E | A | -2.7467 | |
| 350 | N | A | -2.8600 | |
| 351 | C | A | -1.9278 | |
| 352 | N | A | -2.2827 | |
| 353 | S | A | -1.0636 | |
| 354 | A | A | -0.3319 | |
| 355 | T | A | 0.0000 | |
| 356 | G | A | -0.5877 | |
| 357 | W | A | 0.0000 | |
| 358 | T | A | -0.1334 | |
| 359 | G | A | 0.6693 | |
| 360 | Y | A | 1.2394 | |
| 361 | A | A | 0.0000 | |
| 362 | Q | A | -0.9358 | |
| 363 | V | A | -1.5401 | |
| 364 | N | A | -1.7574 | |
| 365 | G | A | -1.6860 | |
| 366 | N | A | -2.3537 | |
| 367 | N | A | -2.1499 | |
| 368 | T | A | 0.0000 | |
| 369 | E | A | -0.9777 | |
| 370 | I | A | 0.0000 | |
| 371 | V | A | 0.1606 | |
| 372 | T | A | 0.0000 | |
| 373 | S | A | -0.8877 | |
| 374 | W | A | -1.1961 | |
| 375 | N | A | -1.0734 | |
| 376 | L | A | 0.0000 | |
| 377 | A | A | -0.1305 | |
| 378 | Y | A | -0.5875 | |
| 379 | E | A | -1.9023 | |
| 380 | G | A | -1.0893 | |
| 381 | G | A | -1.0952 | |
| 382 | S | A | -0.9290 | |
| 383 | G | A | -1.0918 | |
| 384 | P | A | -0.8352 | |
| 385 | A | A | -0.0414 | |
| 386 | I | A | 0.8855 | |
| 387 | E | A | -0.7305 | |
| 388 | Q | A | -1.7708 | |
| 389 | G | A | -1.6859 | |
| 390 | Q | A | -1.7247 | |
| 391 | D | A | 0.0000 | |
| 392 | T | A | -0.8231 | |
| 393 | F | A | 0.0000 | |
| 394 | Q | A | -1.4571 | |
| 395 | Y | A | -0.3328 | |
| 396 | V | A | 0.2619 | |
| 397 | P | A | -0.5335 | |
| 398 | T | A | -0.7400 | |
| 399 | T | A | -1.5550 | |
| 400 | E | A | -3.0347 | |
| 401 | N | A | -2.8443 | |
| 402 | K | A | -2.5534 | |
| 403 | S | A | -0.9305 | |
| 404 | L | A | 0.7832 | |
| 405 | L | A | 0.6711 | |
| 406 | K | A | -1.7863 | |
| 407 | D | A | -2.5353 | |
| 408 | T | A | -2.0741 | |
| 409 | H | A | -2.7235 | |
| 410 | H | A | -2.6746 | |
| 411 | H | A | -2.6392 | |
| 412 | H | A | -2.6688 | |
| 413 | H | A | -2.3722 | |
| 414 | H | A | -1.8733 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.2306 | 7.8449 | View | CSV | PDB |
| 4.5 | -0.3254 | 7.7898 | View | CSV | PDB |
| 5.0 | -0.4388 | 7.729 | View | CSV | PDB |
| 5.5 | -0.5454 | 7.6661 | View | CSV | PDB |
| 6.0 | -0.6197 | 7.6025 | View | CSV | PDB |
| 6.5 | -0.6484 | 7.5389 | View | CSV | PDB |
| 7.0 | -0.6385 | 7.4756 | View | CSV | PDB |
| 7.5 | -0.6059 | 7.4135 | View | CSV | PDB |
| 8.0 | -0.5604 | 7.355 | View | CSV | PDB |
| 8.5 | -0.5038 | 7.3054 | View | CSV | PDB |
| 9.0 | -0.4343 | 7.2717 | 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