| Chain sequence(s) |
A: MTTSIRQFTSSSSIKGSSGLGGGSSRTSCRLSGGLGAGSCRLGSAGGLGSTLGGSSYSSCYSFGSGGGYGSSFGGVDGLLAGGEKATMQNLNDRLASYLDKVRALEEANTELEVKIRDWYQRQAPGPARDYSQYYRTIEELQNKILTATVDNANILLQIDNARLAADDFRTKFETEQALRLSVEADINGLRRVLDELTLARADLEMQIENLKEELAYLKKNHEEEMNALRGQVGGEINVEMDAAPGVDLSRILNEMRDQYEKMAEKNRKDAEDWFFSKTEELNREVATNSELVQSGKSEISELRRTMQALEIELQSQLSMKASLEGNLAETENRYCVQLSQIQGLIGSVEEQLAQLRCEMEQQNQEYKILLDVKTRLEQEIATYRRLLEGEDAHLTQYKKEPVTTRQVRTIVEEVQDGKVISSREQVHQTTR
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 (00:13:12)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/c0616f9bb83dd6d/tmp/folded.pdb (00:13:12)
[INFO] Main: Simulation completed successfully. (00:16:39)
|
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 | 0.9766 | |
| 2 | T | A | 0.5791 | |
| 3 | T | A | 0.3830 | |
| 4 | S | A | 0.1929 | |
| 5 | I | A | 0.8958 | |
| 6 | R | A | -1.0323 | |
| 7 | Q | A | -0.6837 | |
| 8 | F | A | 0.9982 | |
| 9 | T | A | 0.1562 | |
| 10 | S | A | -0.0461 | |
| 11 | S | A | -0.0535 | |
| 12 | S | A | 0.0088 | |
| 13 | S | A | 0.1720 | |
| 14 | I | A | 0.8924 | |
| 15 | K | A | -1.0518 | |
| 16 | G | A | -1.1243 | |
| 17 | S | A | -1.0580 | |
| 18 | S | A | -0.5737 | |
| 19 | G | A | -0.0146 | |
| 20 | L | A | 0.8591 | |
| 21 | G | A | -0.0554 | |
| 22 | G | A | -0.6246 | |
| 23 | G | A | -0.8017 | |
| 24 | S | A | -1.0531 | |
| 25 | S | A | -1.3639 | |
| 26 | R | A | -2.0017 | |
| 27 | T | A | -1.2923 | |
| 28 | S | A | -0.6923 | |
| 29 | C | A | -0.1012 | |
| 30 | R | A | -0.8991 | |
| 31 | L | A | 0.5615 | |
| 32 | S | A | 0.0409 | |
| 33 | G | A | -0.3156 | |
| 34 | G | A | 0.0949 | |
| 35 | L | A | 0.8962 | |
| 36 | G | A | -0.0082 | |
| 37 | A | A | -0.0319 | |
| 38 | G | A | -0.4524 | |
| 39 | S | A | -0.3986 | |
| 40 | C | A | -0.0323 | |
| 41 | R | A | -0.9915 | |
| 42 | L | A | 0.5506 | |
| 43 | G | A | -0.1998 | |
| 44 | S | A | -0.3578 | |
| 45 | A | A | -0.1866 | |
| 46 | G | A | -0.4114 | |
| 47 | G | A | 0.0279 | |
| 48 | L | A | 0.8852 | |
| 49 | G | A | 0.2884 | |
| 50 | S | A | 0.2109 | |
| 51 | T | A | 0.4406 | |
| 52 | L | A | 1.0125 | |
| 53 | G | A | 0.0980 | |
| 54 | G | A | -0.3716 | |
| 55 | S | A | -0.2225 | |
| 56 | S | A | 0.1242 | |
| 57 | Y | A | 1.0322 | |
| 58 | S | A | 0.6012 | |
| 59 | S | A | 0.7274 | |
| 60 | C | A | 1.5179 | |
| 61 | Y | A | 1.8599 | |
| 62 | S | A | 1.4438 | |
| 63 | F | A | 1.8666 | |
| 64 | G | A | 0.3108 | |
| 65 | S | A | -0.2910 | |
| 66 | G | A | -0.7879 | |
| 67 | G | A | -0.7927 | |
| 68 | G | A | -0.3632 | |
| 69 | Y | A | 0.6344 | |
| 70 | G | A | 0.2028 | |
| 71 | S | A | 0.2142 | |
| 72 | S | A | 0.4685 | |
| 73 | F | A | 1.6081 | |
| 74 | G | A | 0.5316 | |
| 75 | G | A | 0.3322 | |
| 76 | V | A | 0.9077 | |
| 77 | D | A | -0.5232 | |
| 78 | G | A | 0.1807 | |
| 79 | L | A | 1.4989 | |
| 80 | L | A | 1.1179 | |
| 81 | A | A | 0.1219 | |
| 82 | G | A | -0.3631 | |
| 83 | G | A | -0.6796 | |
| 84 | E | A | -2.2706 | |
| 85 | K | A | -2.5607 | |
| 86 | A | A | -1.7221 | |
| 87 | T | A | -1.7575 | |
| 88 | M | A | -1.7970 | |
| 89 | Q | A | -2.6641 | |
| 90 | N | A | -2.3821 | |
| 91 | L | A | -1.2265 | |
| 92 | N | A | -2.1926 | |
| 93 | D | A | -2.8728 | |
| 94 | R | A | -2.3524 | |
| 95 | L | A | -0.7140 | |
| 96 | A | A | -1.1042 | |
| 97 | S | A | -1.4265 | |
| 98 | Y | A | -0.2478 | |
| 99 | L | A | -0.3602 | |
| 100 | D | A | -2.2411 | |
| 101 | K | A | -2.0822 | |
| 102 | V | A | -1.2598 | |
| 103 | R | A | -2.6388 | |
| 104 | A | A | -2.0069 | |
| 105 | L | A | -1.5993 | |
| 106 | E | A | -2.8788 | |
| 107 | E | A | -3.3552 | |
| 108 | A | A | -1.8800 | |
| 109 | N | A | -2.5333 | |
| 110 | T | A | -2.0605 | |
| 111 | E | A | -2.4209 | |
| 112 | L | A | -1.0733 | |
| 113 | E | A | -1.7707 | |
| 114 | V | A | -0.3699 | |
| 115 | K | A | -1.4023 | |
| 116 | I | A | -0.4289 | |
| 117 | R | A | -1.9211 | |
| 118 | D | A | -1.7383 | |
| 119 | W | A | -0.7070 | |
| 120 | Y | A | -0.5035 | |
| 121 | Q | A | -2.4055 | |
| 122 | R | A | -2.6943 | |
| 123 | Q | A | -2.0489 | |
| 124 | A | A | -1.5692 | |
| 125 | P | A | -1.4235 | |
| 126 | G | A | -1.7307 | |
| 127 | P | A | -1.3779 | |
| 128 | A | A | -1.5306 | |
| 129 | R | A | -2.6322 | |
| 130 | D | A | -2.2557 | |
| 131 | Y | A | -0.4459 | |
| 132 | S | A | -0.5918 | |
| 133 | Q | A | -0.9907 | |
| 134 | Y | A | 0.5052 | |
| 135 | Y | A | 0.5697 | |
| 136 | R | A | -1.6405 | |
| 137 | T | A | -0.6807 | |
| 138 | I | A | 0.3574 | |
| 139 | E | A | -2.3359 | |
| 140 | E | A | -2.5050 | |
| 141 | L | A | -0.5176 | |
| 142 | Q | A | -1.3472 | |
| 143 | N | A | -1.9884 | |
| 144 | K | A | -1.4062 | |
| 145 | I | A | 0.4198 | |
| 146 | L | A | 0.8487 | |
| 147 | T | A | 0.0455 | |
| 148 | A | A | -0.4241 | |
| 149 | T | A | 0.2111 | |
| 150 | V | A | 0.8626 | |
| 151 | D | A | -0.9277 | |
| 152 | N | A | -0.8355 | |
| 153 | A | A | 0.1497 | |
| 154 | N | A | -0.4794 | |
| 155 | I | A | 0.8303 | |
| 156 | L | A | 1.4879 | |
| 157 | L | A | 0.5468 | |
| 158 | Q | A | -0.5723 | |
| 159 | I | A | 0.0240 | |
| 160 | D | A | -1.3737 | |
| 161 | N | A | -1.6086 | |
| 162 | A | A | -1.5565 | |
| 163 | R | A | -2.3593 | |
| 164 | L | A | -1.2050 | |
| 165 | A | A | -1.2092 | |
| 166 | A | A | -1.8816 | |
| 167 | D | A | -2.8497 | |
| 168 | D | A | -2.5006 | |
| 169 | F | A | -0.8226 | |
| 170 | R | A | -2.6568 | |
| 171 | T | A | -2.7117 | |
| 172 | K | A | -2.7282 | |
| 173 | F | A | -1.4588 | |
| 174 | E | A | -2.7585 | |
| 175 | T | A | -1.8182 | |
| 176 | E | A | -2.0241 | |
| 177 | Q | A | -1.4820 | |
| 178 | A | A | -0.5362 | |
| 179 | L | A | 0.4214 | |
| 180 | R | A | -1.3923 | |
| 181 | L | A | 0.3445 | |
| 182 | S | A | -0.0881 | |
| 183 | V | A | -0.0342 | |
| 184 | E | A | -1.3507 | |
| 185 | A | A | -1.1697 | |
| 186 | D | A | -1.9433 | |
| 187 | I | A | -0.6763 | |
| 188 | N | A | -2.0384 | |
| 189 | G | A | -1.2618 | |
| 190 | L | A | -0.3603 | |
| 191 | R | A | -2.1497 | |
| 192 | R | A | -2.5226 | |
| 193 | V | A | 0.2088 | |
| 194 | L | A | 0.2408 | |
| 195 | D | A | -1.9162 | |
| 196 | E | A | -1.5295 | |
| 197 | L | A | -0.2577 | |
| 198 | T | A | -0.3118 | |
| 199 | L | A | 0.2511 | |
| 200 | A | A | -0.5156 | |
| 201 | R | A | -1.8345 | |
| 202 | A | A | -0.9121 | |
| 203 | D | A | -1.0944 | |
| 204 | L | A | -0.5117 | |
| 205 | E | A | -1.8866 | |
| 206 | M | A | -1.3509 | |
| 207 | Q | A | -1.6845 | |
| 208 | I | A | -1.3609 | |
| 209 | E | A | -3.0796 | |
| 210 | N | A | -2.6938 | |
| 211 | L | A | -1.3065 | |
| 212 | K | A | -2.5203 | |
| 213 | E | A | -3.0085 | |
| 214 | E | A | -1.8619 | |
| 215 | L | A | -0.6540 | |
| 216 | A | A | -1.1359 | |
| 217 | Y | A | -0.4884 | |
| 218 | L | A | -0.9315 | |
| 219 | K | A | -3.0499 | |
| 220 | K | A | -3.5811 | |
| 221 | N | A | -3.2754 | |
| 222 | H | A | -3.9938 | |
| 223 | E | A | -4.6549 | |
| 224 | E | A | -4.8268 | |
| 225 | E | A | -4.0175 | |
| 226 | M | A | -2.9361 | |
| 227 | N | A | -3.2375 | |
| 228 | A | A | -2.0210 | |
| 229 | L | A | -0.7383 | |
| 230 | R | A | -2.0560 | |
| 231 | G | A | -1.5457 | |
| 232 | Q | A | -1.1622 | |
| 233 | V | A | 0.3662 | |
| 234 | G | A | -0.7211 | |
| 235 | G | A | -0.8626 | |
| 236 | E | A | -1.0035 | |
| 237 | I | A | 0.9552 | |
| 238 | N | A | -0.3451 | |
| 239 | V | A | 0.7060 | |
| 240 | E | A | -0.9654 | |
| 241 | M | A | -0.3497 | |
| 242 | D | A | -1.4874 | |
| 243 | A | A | -0.8573 | |
| 244 | A | A | -0.2055 | |
| 245 | P | A | -0.3874 | |
| 246 | G | A | 0.0398 | |
| 247 | V | A | 0.8886 | |
| 248 | D | A | -0.9573 | |
| 249 | L | A | 0.4506 | |
| 250 | S | A | -0.9201 | |
| 251 | R | A | -2.3540 | |
| 252 | I | A | -0.9845 | |
| 253 | L | A | -1.4671 | |
| 254 | N | A | -3.2900 | |
| 255 | E | A | -3.5883 | |
| 256 | M | A | -2.5548 | |
| 257 | R | A | -3.9358 | |
| 258 | D | A | -4.2512 | |
| 259 | Q | A | -3.1092 | |
| 260 | Y | A | -2.0056 | |
| 261 | E | A | -3.8712 | |
| 262 | K | A | -3.8569 | |
| 263 | M | A | -2.5365 | |
| 264 | A | A | -2.8486 | |
| 265 | E | A | -3.8040 | |
| 266 | K | A | -4.5420 | |
| 267 | N | A | -4.6281 | |
| 268 | R | A | -4.4554 | |
| 269 | K | A | -4.4203 | |
| 270 | D | A | -3.9435 | |
| 271 | A | A | -2.1406 | |
| 272 | E | A | -1.9305 | |
| 273 | D | A | -1.8166 | |
| 274 | W | A | 0.2509 | |
| 275 | F | A | 1.3358 | |
| 276 | F | A | 1.2225 | |
| 277 | S | A | -0.3483 | |
| 278 | K | A | -1.1692 | |
| 279 | T | A | -1.0915 | |
| 280 | E | A | -2.5013 | |
| 281 | E | A | -3.1169 | |
| 282 | L | A | -1.3638 | |
| 283 | N | A | -2.8237 | |
| 284 | R | A | -3.6509 | |
| 285 | E | A | -2.9449 | |
| 286 | V | A | -0.6693 | |
| 287 | A | A | -1.1703 | |
| 288 | T | A | -1.3419 | |
| 289 | N | A | -1.2719 | |
| 290 | S | A | -0.8546 | |
| 291 | E | A | -1.5937 | |
| 292 | L | A | 0.4845 | |
| 293 | V | A | 0.2145 | |
| 294 | Q | A | -1.5502 | |
| 295 | S | A | -1.1966 | |
| 296 | G | A | -1.0588 | |
| 297 | K | A | -1.9415 | |
| 298 | S | A | -1.8887 | |
| 299 | E | A | -2.5454 | |
| 300 | I | A | -0.8541 | |
| 301 | S | A | -2.0001 | |
| 302 | E | A | -3.1673 | |
| 303 | L | A | -1.7461 | |
| 304 | R | A | -2.6967 | |
| 305 | R | A | -3.2340 | |
| 306 | T | A | -1.2222 | |
| 307 | M | A | -1.0244 | |
| 308 | Q | A | -1.6014 | |
| 309 | A | A | -0.4364 | |
| 310 | L | A | 0.4055 | |
| 311 | E | A | -0.8721 | |
| 312 | I | A | 0.6989 | |
| 313 | E | A | -0.5524 | |
| 314 | L | A | 0.5200 | |
| 315 | Q | A | -0.5292 | |
| 316 | S | A | -0.4496 | |
| 317 | Q | A | -0.5927 | |
| 318 | L | A | 0.4999 | |
| 319 | S | A | -0.3401 | |
| 320 | M | A | -0.0517 | |
| 321 | K | A | -1.1564 | |
| 322 | A | A | -0.6616 | |
| 323 | S | A | -0.5219 | |
| 324 | L | A | -0.1773 | |
| 325 | E | A | -1.7293 | |
| 326 | G | A | -1.6371 | |
| 327 | N | A | -1.8313 | |
| 328 | L | A | -0.7712 | |
| 329 | A | A | -1.7891 | |
| 330 | E | A | -2.6446 | |
| 331 | T | A | -1.9941 | |
| 332 | E | A | -2.3958 | |
| 333 | N | A | -2.2341 | |
| 334 | R | A | -1.8564 | |
| 335 | Y | A | -0.0245 | |
| 336 | C | A | 0.4089 | |
| 337 | V | A | 0.8988 | |
| 338 | Q | A | -0.0215 | |
| 339 | L | A | 0.9529 | |
| 340 | S | A | 0.3855 | |
| 341 | Q | A | 0.0013 | |
| 342 | I | A | 0.8434 | |
| 343 | Q | A | 0.0043 | |
| 344 | G | A | -0.0452 | |
| 345 | L | A | 1.4662 | |
| 346 | I | A | 1.2233 | |
| 347 | G | A | -0.1741 | |
| 348 | S | A | 0.0422 | |
| 349 | V | A | 0.5999 | |
| 350 | E | A | -1.4939 | |
| 351 | E | A | -2.4198 | |
| 352 | Q | A | -1.5639 | |
| 353 | L | A | -1.1443 | |
| 354 | A | A | -1.7105 | |
| 355 | Q | A | -2.2627 | |
| 356 | L | A | -1.5975 | |
| 357 | R | A | -2.5886 | |
| 358 | C | A | -2.0281 | |
| 359 | E | A | -3.0198 | |
| 360 | M | A | -2.3417 | |
| 361 | E | A | -3.6333 | |
| 362 | Q | A | -3.6083 | |
| 363 | Q | A | -3.4253 | |
| 364 | N | A | -2.8193 | |
| 365 | Q | A | -2.7513 | |
| 366 | E | A | -1.8704 | |
| 367 | Y | A | -0.4509 | |
| 368 | K | A | -1.2533 | |
| 369 | I | A | 0.4527 | |
| 370 | L | A | 1.1266 | |
| 371 | L | A | 0.2724 | |
| 372 | D | A | -0.8842 | |
| 373 | V | A | 0.0456 | |
| 374 | K | A | -1.7053 | |
| 375 | T | A | -2.0575 | |
| 376 | R | A | -2.6869 | |
| 377 | L | A | -1.5726 | |
| 378 | E | A | -2.8815 | |
| 379 | Q | A | -2.9194 | |
| 380 | E | A | -2.5610 | |
| 381 | I | A | -1.2406 | |
| 382 | A | A | -1.4970 | |
| 383 | T | A | -0.9600 | |
| 384 | Y | A | -0.1122 | |
| 385 | R | A | -2.0181 | |
| 386 | R | A | -2.3677 | |
| 387 | L | A | -0.1187 | |
| 388 | L | A | -0.8183 | |
| 389 | E | A | -2.9946 | |
| 390 | G | A | -2.3677 | |
| 391 | E | A | -3.0459 | |
| 392 | D | A | -3.0676 | |
| 393 | A | A | -2.0220 | |
| 394 | H | A | -2.3678 | |
| 395 | L | A | -1.7984 | |
| 396 | T | A | -1.8645 | |
| 397 | Q | A | -1.7051 | |
| 398 | Y | A | -0.9132 | |
| 399 | K | A | -2.8187 | |
| 400 | K | A | -3.1124 | |
| 401 | E | A | -2.7820 | |
| 402 | P | A | -1.1213 | |
| 403 | V | A | 0.3302 | |
| 404 | T | A | -0.5295 | |
| 405 | T | A | -1.3972 | |
| 406 | R | A | -2.8442 | |
| 407 | Q | A | -2.1323 | |
| 408 | V | A | -0.3475 | |
| 409 | R | A | -1.3878 | |
| 410 | T | A | -0.6502 | |
| 411 | I | A | -0.0914 | |
| 412 | V | A | -0.4965 | |
| 413 | E | A | -1.2842 | |
| 414 | E | A | -0.9222 | |
| 415 | V | A | 0.1867 | |
| 416 | Q | A | -1.5877 | |
| 417 | D | A | -2.2482 | |
| 418 | G | A | -1.5966 | |
| 419 | K | A | -1.2543 | |
| 420 | V | A | 0.7514 | |
| 421 | I | A | 0.8253 | |
| 422 | S | A | -0.3420 | |
| 423 | S | A | -1.0658 | |
| 424 | R | A | -2.7446 | |
| 425 | E | A | -2.3369 | |
| 426 | Q | A | -1.4370 | |
| 427 | V | A | -0.2431 | |
| 428 | H | A | -1.4906 | |
| 429 | Q | A | -2.3217 | |
| 430 | T | A | -1.9657 | |
| 431 | T | A | -1.5838 | |
| 432 | R | A | -1.8746 |
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 | -0.7809 | 6.3516 | View | CSV | PDB |
| 4.5 | -0.9389 | 6.1091 | View | CSV | PDB |
| 5.0 | -1.1517 | 5.7946 | View | CSV | PDB |
| 5.5 | -1.3841 | 5.4614 | View | CSV | PDB |
| 6.0 | -1.5967 | 5.1635 | View | CSV | PDB |
| 6.5 | -1.7562 | 4.9463 | View | CSV | PDB |
| 7.0 | -1.8466 | 4.8186 | View | CSV | PDB |
| 7.5 | -1.8788 | 4.7507 | View | CSV | PDB |
| 8.0 | -1.8767 | 4.7132 | View | CSV | PDB |
| 8.5 | -1.8547 | 4.6971 | View | CSV | PDB |
| 9.0 | -1.8149 | 4.712 | 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