| Chain sequence(s) |
A: MSYGGYPGQGYGPSGGGGGGYQQSPAPQGYGQYPPPQQGYGQPPPQHHQQGYGQPPPQHGGYQQGGYQQGGYQQGGYQQQHGGYQPPQQQQYYQPPQHPPPPHLDSYGYPTAGGGYGGHRGQSTRAGPPPPSGHQEFGHGAPAGYTFQYSNCTGKRRALLIGINYFGQEGELRGCINDTKNLSQYLIENHGYKREDMVILTDDQTNPVMQPTKQNIINAMGWLVANAQPNDALFLHFSGHGGQTEDHDGDEEDGHDEVIYPVDFKENGHIVDDEIHFHVVKPLVEGVRLTAIFDSCHSGSVLDLPYVYNTKGLLKEPNLAKEAGAGLLSAVGAYARGDMASVATSIFGLAKSAFKGNDAYEHTKRTKTSPADVIMWSGSKDDQTSADATINSQATGAMSHAFISALKANPQQSYVELLNNIRDILERDYSQKPQLSCSHPLDTSLLFVM
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] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:03)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:03)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:09:15)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/a5f8e9f7205679b/tmp/folded.pdb (00:09:15)
[INFO] Main: Simulation completed successfully. (00:15:22)
|
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 | M | A | 1.2274 | |
| 2 | S | A | 0.8724 | |
| 3 | Y | A | 1.0542 | |
| 4 | G | A | 0.2450 | |
| 5 | G | A | 0.1633 | |
| 6 | Y | A | 0.6216 | |
| 7 | P | A | -0.1375 | |
| 8 | G | A | -0.9961 | |
| 9 | Q | A | -1.3414 | |
| 10 | G | A | -0.7039 | |
| 11 | Y | A | 0.5561 | |
| 12 | G | A | -0.1662 | |
| 13 | P | A | -0.4172 | |
| 14 | S | A | -0.8039 | |
| 15 | G | A | -1.0133 | |
| 16 | G | A | -1.0731 | |
| 17 | G | A | -1.1291 | |
| 18 | G | A | -1.1511 | |
| 19 | G | A | -0.7865 | |
| 20 | G | A | -0.5520 | |
| 21 | Y | A | 0.1315 | |
| 22 | Q | A | -1.4058 | |
| 23 | Q | A | -1.7314 | |
| 24 | S | A | -1.2351 | |
| 25 | P | A | -0.9334 | |
| 26 | A | A | -0.5862 | |
| 27 | P | A | -0.9927 | |
| 28 | Q | A | -1.2891 | |
| 29 | G | A | -0.7029 | |
| 30 | Y | A | 0.3241 | |
| 31 | G | A | -0.2368 | |
| 32 | Q | A | -0.6087 | |
| 33 | Y | A | 0.4400 | |
| 34 | P | A | -0.2821 | |
| 35 | P | A | -0.8021 | |
| 36 | P | A | -1.3497 | |
| 37 | Q | A | -1.9864 | |
| 38 | Q | A | -1.8238 | |
| 39 | G | A | -1.0512 | |
| 40 | Y | A | 0.0894 | |
| 41 | G | A | -0.7868 | |
| 42 | Q | A | -1.3687 | |
| 43 | P | A | -1.1391 | |
| 44 | P | A | -1.2256 | |
| 45 | P | A | -1.5794 | |
| 46 | Q | A | -2.3186 | |
| 47 | H | A | -2.6276 | |
| 48 | H | A | -2.8248 | |
| 49 | Q | A | -2.6713 | |
| 50 | Q | A | -2.0924 | |
| 51 | G | A | -0.9527 | |
| 52 | Y | A | 0.1755 | |
| 53 | G | A | -0.5961 | |
| 54 | Q | A | -1.3018 | |
| 55 | P | A | -1.1273 | |
| 56 | P | A | -1.0628 | |
| 57 | P | A | -1.3058 | |
| 58 | Q | A | -1.9647 | |
| 59 | H | A | -1.9825 | |
| 60 | G | A | -1.2716 | |
| 61 | G | A | -0.4265 | |
| 62 | Y | A | 0.1214 | |
| 63 | Q | A | -1.3927 | |
| 64 | Q | A | -1.8702 | |
| 65 | G | A | -1.2755 | |
| 66 | G | A | -0.6171 | |
| 67 | Y | A | 0.0991 | |
| 68 | Q | A | -1.2470 | |
| 69 | Q | A | -1.8678 | |
| 70 | G | A | -1.3541 | |
| 71 | G | A | -0.5677 | |
| 72 | Y | A | 0.1207 | |
| 73 | Q | A | -1.2994 | |
| 74 | Q | A | -1.8266 | |
| 75 | G | A | -1.2934 | |
| 76 | G | A | -0.5644 | |
| 77 | Y | A | 0.1475 | |
| 78 | Q | A | -1.4807 | |
| 79 | Q | A | -2.3045 | |
| 80 | Q | A | -2.6397 | |
| 81 | H | A | -2.1637 | |
| 82 | G | A | -1.1753 | |
| 83 | G | A | -0.5358 | |
| 84 | Y | A | 0.3669 | |
| 85 | Q | A | -0.9950 | |
| 86 | P | A | -1.1399 | |
| 87 | P | A | -1.6364 | |
| 88 | Q | A | -2.5445 | |
| 89 | Q | A | -2.5877 | |
| 90 | Q | A | -2.1529 | |
| 91 | Q | A | -1.3955 | |
| 92 | Y | A | 0.5739 | |
| 93 | Y | A | 0.8998 | |
| 94 | Q | A | -0.5264 | |
| 95 | P | A | -0.7288 | |
| 96 | P | A | -1.3944 | |
| 97 | Q | A | -2.0726 | |
| 98 | H | A | -1.8900 | |
| 99 | P | A | -1.2623 | |
| 100 | P | A | -1.0012 | |
| 101 | P | A | -0.9471 | |
| 102 | P | A | -0.9392 | |
| 103 | H | A | -1.0698 | |
| 104 | L | A | -0.0203 | |
| 105 | D | A | -0.1070 | |
| 106 | S | A | 0.0995 | |
| 107 | Y | A | 1.2457 | |
| 108 | G | A | 0.4935 | |
| 109 | Y | A | 1.1791 | |
| 110 | P | A | 0.0838 | |
| 111 | T | A | -0.4910 | |
| 112 | A | A | -0.4645 | |
| 113 | G | A | -0.8735 | |
| 114 | G | A | -0.6195 | |
| 115 | G | A | -0.3371 | |
| 116 | Y | A | 0.4751 | |
| 117 | G | A | -0.4465 | |
| 118 | G | A | -1.3448 | |
| 119 | H | A | -2.3340 | |
| 120 | R | A | -2.9674 | |
| 121 | G | A | -2.2470 | |
| 122 | Q | A | -2.3803 | |
| 123 | S | A | -1.7587 | |
| 124 | T | A | -1.6442 | |
| 125 | R | A | -2.3225 | |
| 126 | A | A | -1.6480 | |
| 127 | G | A | -1.0669 | |
| 128 | P | A | -0.6012 | |
| 129 | P | A | -0.4416 | |
| 130 | P | A | 0.0000 | |
| 131 | P | A | -0.7249 | |
| 132 | S | A | -0.9020 | |
| 133 | G | A | -1.0471 | |
| 134 | H | A | -1.8683 | |
| 135 | Q | A | -1.8757 | |
| 136 | E | A | -2.4586 | |
| 137 | F | A | 0.0000 | |
| 138 | G | A | -1.4445 | |
| 139 | H | A | -1.5930 | |
| 140 | G | A | -1.4179 | |
| 141 | A | A | -1.2953 | |
| 142 | P | A | -0.9092 | |
| 143 | A | A | -0.6254 | |
| 144 | G | A | -0.8078 | |
| 145 | Y | A | -0.5710 | |
| 146 | T | A | -1.2164 | |
| 147 | F | A | 0.0000 | |
| 148 | Q | A | -1.0971 | |
| 149 | Y | A | 0.0000 | |
| 150 | S | A | 0.0000 | |
| 151 | N | A | -0.9166 | |
| 152 | C | A | 0.0000 | |
| 153 | T | A | -0.7522 | |
| 154 | G | A | -1.3504 | |
| 155 | K | A | -1.9423 | |
| 156 | R | A | -1.4559 | |
| 157 | R | A | 0.0000 | |
| 158 | A | A | 0.0000 | |
| 159 | L | A | 0.0000 | |
| 160 | L | A | 0.0000 | |
| 161 | I | A | 0.0000 | |
| 162 | G | A | 0.0000 | |
| 163 | I | A | 0.0000 | |
| 164 | N | A | 0.0000 | |
| 165 | Y | A | 0.0000 | |
| 166 | F | A | -0.4398 | |
| 167 | G | A | -0.7499 | |
| 168 | Q | A | -1.3745 | |
| 169 | E | A | -2.2267 | |
| 170 | G | A | -1.5946 | |
| 171 | E | A | -1.5325 | |
| 172 | L | A | -1.0338 | |
| 173 | R | A | -2.0308 | |
| 174 | G | A | 0.0000 | |
| 175 | C | A | 0.0000 | |
| 176 | I | A | -1.4775 | |
| 177 | N | A | -2.2218 | |
| 178 | D | A | 0.0000 | |
| 179 | T | A | 0.0000 | |
| 180 | K | A | -2.4458 | |
| 181 | N | A | -2.5761 | |
| 182 | L | A | 0.0000 | |
| 183 | S | A | 0.0000 | |
| 184 | Q | A | -2.7113 | |
| 185 | Y | A | 0.0000 | |
| 186 | L | A | 0.0000 | |
| 187 | I | A | -1.8664 | |
| 188 | E | A | -2.6225 | |
| 189 | N | A | -2.3046 | |
| 190 | H | A | -1.4729 | |
| 191 | G | A | -1.8069 | |
| 192 | Y | A | 0.0000 | |
| 193 | K | A | -3.6770 | |
| 194 | R | A | -3.5448 | |
| 195 | E | A | -3.3025 | |
| 196 | D | A | -2.4704 | |
| 197 | M | A | 0.0000 | |
| 198 | V | A | -0.2820 | |
| 199 | I | A | 0.0000 | |
| 200 | L | A | 0.0000 | |
| 201 | T | A | 0.0000 | |
| 202 | D | A | -1.3318 | |
| 203 | D | A | -2.2229 | |
| 204 | Q | A | -1.8447 | |
| 205 | T | A | -1.2465 | |
| 206 | N | A | -1.2150 | |
| 207 | P | A | -0.2581 | |
| 208 | V | A | 0.7473 | |
| 209 | M | A | -0.0550 | |
| 210 | Q | A | -0.9761 | |
| 211 | P | A | 0.0000 | |
| 212 | T | A | -0.6653 | |
| 213 | K | A | -1.4064 | |
| 214 | Q | A | -1.6684 | |
| 215 | N | A | -0.8864 | |
| 216 | I | A | 0.0000 | |
| 217 | I | A | -0.9080 | |
| 218 | N | A | -1.3567 | |
| 219 | A | A | 0.0000 | |
| 220 | M | A | 0.0000 | |
| 221 | G | A | -0.3982 | |
| 222 | W | A | -0.1649 | |
| 223 | L | A | 0.0000 | |
| 224 | V | A | 0.0000 | |
| 225 | A | A | -0.6840 | |
| 226 | N | A | -1.4017 | |
| 227 | A | A | -1.2731 | |
| 228 | Q | A | -1.6725 | |
| 229 | P | A | -0.9788 | |
| 230 | N | A | -1.1683 | |
| 231 | D | A | 0.0000 | |
| 232 | A | A | 0.0000 | |
| 233 | L | A | 0.0000 | |
| 234 | F | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | H | A | 0.0000 | |
| 237 | F | A | 0.0000 | |
| 238 | S | A | 0.0000 | |
| 239 | G | A | 0.0000 | |
| 240 | H | A | -0.3467 | |
| 241 | G | A | -0.3486 | |
| 242 | G | A | -0.5610 | |
| 243 | Q | A | -1.3755 | |
| 244 | T | A | -1.6682 | |
| 245 | E | A | -3.0748 | |
| 246 | D | A | -3.3128 | |
| 247 | H | A | -2.6872 | |
| 248 | D | A | -3.0409 | |
| 249 | G | A | -2.8924 | |
| 250 | D | A | -2.8767 | |
| 251 | E | A | -2.8361 | |
| 252 | E | A | -3.6833 | |
| 253 | D | A | -3.3134 | |
| 254 | G | A | -3.0875 | |
| 255 | H | A | -2.9651 | |
| 256 | D | A | -2.5358 | |
| 257 | E | A | 0.0000 | |
| 258 | V | A | 0.0000 | |
| 259 | I | A | 0.0000 | |
| 260 | Y | A | -0.1553 | |
| 261 | P | A | 0.0000 | |
| 262 | V | A | -0.4758 | |
| 263 | D | A | -1.4704 | |
| 264 | F | A | -1.2476 | |
| 265 | K | A | -2.6154 | |
| 266 | E | A | -3.0405 | |
| 267 | N | A | -2.4541 | |
| 268 | G | A | -1.4834 | |
| 269 | H | A | -0.8259 | |
| 270 | I | A | 0.0000 | |
| 271 | V | A | -0.8140 | |
| 272 | D | A | 0.0000 | |
| 273 | D | A | -1.7657 | |
| 274 | E | A | -0.5498 | |
| 275 | I | A | 0.0000 | |
| 276 | H | A | 0.0000 | |
| 277 | F | A | 0.5435 | |
| 278 | H | A | -0.1705 | |
| 279 | V | A | 0.0000 | |
| 280 | V | A | 0.0000 | |
| 281 | K | A | -1.0472 | |
| 282 | P | A | -0.5504 | |
| 283 | L | A | 0.0000 | |
| 284 | V | A | 0.2217 | |
| 285 | E | A | -0.2108 | |
| 286 | G | A | 0.0000 | |
| 287 | V | A | 0.0000 | |
| 288 | R | A | 0.0000 | |
| 289 | L | A | 0.0000 | |
| 290 | T | A | 0.0000 | |
| 291 | A | A | 0.0000 | |
| 292 | I | A | 0.0000 | |
| 293 | F | A | 0.0000 | |
| 294 | D | A | -0.3324 | |
| 295 | S | A | -0.2110 | |
| 296 | C | A | -0.4759 | |
| 297 | H | A | -0.7403 | |
| 298 | S | A | 0.0000 | |
| 299 | G | A | -0.2365 | |
| 300 | S | A | -0.3595 | |
| 301 | V | A | 0.0000 | |
| 302 | L | A | 0.0000 | |
| 303 | D | A | 0.0000 | |
| 304 | L | A | 0.0000 | |
| 305 | P | A | 0.0000 | |
| 306 | Y | A | 0.0000 | |
| 307 | V | A | 0.0541 | |
| 308 | Y | A | 0.0000 | |
| 309 | N | A | -0.6378 | |
| 310 | T | A | -1.1757 | |
| 311 | K | A | -1.4135 | |
| 312 | G | A | -0.5850 | |
| 313 | L | A | 0.3719 | |
| 314 | L | A | -0.0126 | |
| 315 | K | A | -1.3988 | |
| 316 | E | A | -2.1257 | |
| 317 | P | A | -2.3792 | |
| 318 | N | A | -3.0510 | |
| 319 | L | A | -1.8951 | |
| 320 | A | A | -1.7974 | |
| 321 | K | A | -2.9391 | |
| 322 | E | A | -2.7181 | |
| 323 | A | A | -0.9423 | |
| 324 | G | A | -0.5910 | |
| 325 | A | A | -0.2773 | |
| 326 | G | A | 0.5877 | |
| 327 | L | A | 2.1457 | |
| 328 | L | A | 2.6412 | |
| 329 | S | A | 1.7168 | |
| 330 | A | A | 0.0000 | |
| 331 | V | A | 2.7392 | |
| 332 | G | A | 1.0539 | |
| 333 | A | A | 0.5775 | |
| 334 | Y | A | 1.2935 | |
| 335 | A | A | 0.0093 | |
| 336 | R | A | -1.5856 | |
| 337 | G | A | -1.1315 | |
| 338 | D | A | -0.9963 | |
| 339 | M | A | 0.3173 | |
| 340 | A | A | 0.2368 | |
| 341 | S | A | 0.2520 | |
| 342 | V | A | 1.2990 | |
| 343 | A | A | 1.2509 | |
| 344 | T | A | 1.1203 | |
| 345 | S | A | 1.5486 | |
| 346 | I | A | 2.0645 | |
| 347 | F | A | 1.9878 | |
| 348 | G | A | 0.7248 | |
| 349 | L | A | 0.5778 | |
| 350 | A | A | 0.5273 | |
| 351 | K | A | -0.7349 | |
| 352 | S | A | -1.0597 | |
| 353 | A | A | -0.5556 | |
| 354 | F | A | 0.1141 | |
| 355 | K | A | -1.9665 | |
| 356 | G | A | -2.5471 | |
| 357 | N | A | -1.8546 | |
| 358 | D | A | -2.6460 | |
| 359 | A | A | 0.0000 | |
| 360 | Y | A | -2.3858 | |
| 361 | E | A | -2.7403 | |
| 362 | H | A | -2.5491 | |
| 363 | T | A | 0.0000 | |
| 364 | K | A | -2.0725 | |
| 365 | R | A | -2.6313 | |
| 366 | T | A | -1.6676 | |
| 367 | K | A | -1.3162 | |
| 368 | T | A | -1.0128 | |
| 369 | S | A | 0.0000 | |
| 370 | P | A | -0.4635 | |
| 371 | A | A | 0.0000 | |
| 372 | D | A | 0.0000 | |
| 373 | V | A | 0.0000 | |
| 374 | I | A | 0.0000 | |
| 375 | M | A | 0.0000 | |
| 376 | W | A | 0.0000 | |
| 377 | S | A | 0.0000 | |
| 378 | G | A | -0.9615 | |
| 379 | S | A | -1.7426 | |
| 380 | K | A | -2.8447 | |
| 381 | D | A | -3.6144 | |
| 382 | D | A | -3.5679 | |
| 383 | Q | A | -2.8279 | |
| 384 | T | A | -1.8897 | |
| 385 | S | A | -1.2819 | |
| 386 | A | A | -1.3342 | |
| 387 | D | A | -1.5423 | |
| 388 | A | A | -0.8462 | |
| 389 | T | A | 0.0501 | |
| 390 | I | A | 0.9361 | |
| 391 | N | A | -0.6757 | |
| 392 | S | A | -1.0555 | |
| 393 | Q | A | -1.7062 | |
| 394 | A | A | -1.5043 | |
| 395 | T | A | -1.1991 | |
| 396 | G | A | -0.5570 | |
| 397 | A | A | 0.0000 | |
| 398 | M | A | 0.0000 | |
| 399 | S | A | 0.0000 | |
| 400 | H | A | -0.5923 | |
| 401 | A | A | 0.0000 | |
| 402 | F | A | 0.0000 | |
| 403 | I | A | 0.0000 | |
| 404 | S | A | -0.9745 | |
| 405 | A | A | 0.0000 | |
| 406 | L | A | 0.0000 | |
| 407 | K | A | -2.4173 | |
| 408 | A | A | -1.6523 | |
| 409 | N | A | -2.3590 | |
| 410 | P | A | -1.9926 | |
| 411 | Q | A | -2.1443 | |
| 412 | Q | A | 0.0000 | |
| 413 | S | A | 0.0000 | |
| 414 | Y | A | 0.0000 | |
| 415 | V | A | -0.6869 | |
| 416 | E | A | -1.3469 | |
| 417 | L | A | 0.0000 | |
| 418 | L | A | 0.0000 | |
| 419 | N | A | -2.0677 | |
| 420 | N | A | -1.9584 | |
| 421 | I | A | 0.0000 | |
| 422 | R | A | -2.9779 | |
| 423 | D | A | -3.6614 | |
| 424 | I | A | -2.5875 | |
| 425 | L | A | 0.0000 | |
| 426 | E | A | -3.9271 | |
| 427 | R | A | -3.6879 | |
| 428 | D | A | -2.7960 | |
| 429 | Y | A | -1.8678 | |
| 430 | S | A | -1.8964 | |
| 431 | Q | A | -2.1843 | |
| 432 | K | A | -2.2832 | |
| 433 | P | A | 0.0000 | |
| 434 | Q | A | -0.4967 | |
| 435 | L | A | 0.0000 | |
| 436 | S | A | 0.0000 | |
| 437 | C | A | 0.0000 | |
| 438 | S | A | 0.0000 | |
| 439 | H | A | 0.0000 | |
| 440 | P | A | -0.5996 | |
| 441 | L | A | 0.0000 | |
| 442 | D | A | -1.3553 | |
| 443 | T | A | -0.7286 | |
| 444 | S | A | -0.7025 | |
| 445 | L | A | 0.0000 | |
| 446 | L | A | -0.6425 | |
| 447 | F | A | 0.0000 | |
| 448 | V | A | -0.1277 | |
| 449 | M | A | 0.0000 |
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 | -0.2999 | 4.2823 | View | CSV | PDB |
| 4.5 | -0.348 | 4.2858 | View | CSV | PDB |
| 5.0 | -0.4059 | 4.2964 | View | CSV | PDB |
| 5.5 | -0.4606 | 4.3247 | View | CSV | PDB |
| 6.0 | -0.5003 | 4.3861 | View | CSV | PDB |
| 6.5 | -0.5203 | 4.485 | View | CSV | PDB |
| 7.0 | -0.5256 | 4.6084 | View | CSV | PDB |
| 7.5 | -0.524 | 4.7426 | View | CSV | PDB |
| 8.0 | -0.5193 | 4.8805 | View | CSV | PDB |
| 8.5 | -0.5108 | 5.0191 | View | CSV | PDB |
| 9.0 | -0.4968 | 5.1562 | 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