| Chain sequence(s) |
A: MSTVPELLARQVTRAPDAVAVVDRDRVLTYRELDELAGRLSGRLIGRGVRRGDRVAVLLDRSADLVVTLLAIWKAGAAYVPVDAGYPAPRVAFMVADSGASRMVCSAATRDGVPEGIEAIVVTDEEAFEASAAGARPGDLAYVMYTSGSTGDPKLVDVGHGGLLNLCRSLRRLLDITPDDQVLHFASLSFDASVSEILGTLYAGATLVVPVRDQASWLGSVSRHLAAHGCDLAMLSPSVYARLDEAARSRIRKVEFCGEALGEGEYDKAARYSRVFNAYGPTEATVCFSLAELTSYTPSIGTPVDGFRAQVLDASLRAVAPGVIGDLYLSGAGLADGYLRRAGLTAERFVADPSAPGARMYRTGDLAQWTADGALLFAGRADDQVKVRGFRIEPAEVEAALTAQPGVHEAVVRAVDGRLVGYVVAEGDAEPAVLRERVGAVLPEYMVPAAVITLDALPLTGNGKVDRAALPAPVFAAD
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 (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max 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 (00:07:14)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/34f598a3ea4a5b2/tmp/folded.pdb (00:07:14)
[INFO] Main: Simulation completed successfully. (00:11:11)
|
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 | 0.5458 | |
| 2 | S | A | -0.1251 | |
| 3 | T | A | 0.0000 | |
| 4 | V | A | 0.0000 | |
| 5 | P | A | -0.8233 | |
| 6 | E | A | -1.6097 | |
| 7 | L | A | -0.8310 | |
| 8 | L | A | 0.0000 | |
| 9 | A | A | -1.5926 | |
| 10 | R | A | -2.1081 | |
| 11 | Q | A | -1.7584 | |
| 12 | V | A | 0.0000 | |
| 13 | T | A | -1.9651 | |
| 14 | R | A | -2.5034 | |
| 15 | A | A | -1.9461 | |
| 16 | P | A | -2.4554 | |
| 17 | D | A | -2.5500 | |
| 18 | A | A | -1.4970 | |
| 19 | V | A | -0.1773 | |
| 20 | A | A | 0.0000 | |
| 21 | V | A | 0.0000 | |
| 22 | V | A | -0.4419 | |
| 23 | D | A | 0.0000 | |
| 24 | R | A | -2.9325 | |
| 25 | D | A | -3.0615 | |
| 26 | R | A | -2.5151 | |
| 27 | V | A | -0.1628 | |
| 28 | L | A | 0.0000 | |
| 29 | T | A | -1.1987 | |
| 30 | Y | A | 0.0000 | |
| 31 | R | A | -3.2808 | |
| 32 | E | A | -2.6078 | |
| 33 | L | A | 0.0000 | |
| 34 | D | A | -2.1380 | |
| 35 | E | A | -2.8730 | |
| 36 | L | A | -1.5684 | |
| 37 | A | A | 0.0000 | |
| 38 | G | A | -1.6895 | |
| 39 | R | A | -2.4630 | |
| 40 | L | A | 0.0000 | |
| 41 | S | A | 0.0000 | |
| 42 | G | A | 0.0000 | |
| 43 | R | A | 0.0000 | |
| 44 | L | A | 0.0000 | |
| 45 | I | A | -0.8971 | |
| 46 | G | A | -0.8569 | |
| 47 | R | A | -0.9209 | |
| 48 | G | A | -1.0909 | |
| 49 | V | A | 0.0000 | |
| 50 | R | A | -2.8525 | |
| 51 | R | A | -2.7744 | |
| 52 | G | A | -2.1347 | |
| 53 | D | A | -2.2529 | |
| 54 | R | A | -1.3738 | |
| 55 | V | A | 0.0000 | |
| 56 | A | A | 0.0000 | |
| 57 | V | A | 0.0000 | |
| 58 | L | A | 0.0000 | |
| 59 | L | A | 0.0000 | |
| 60 | D | A | -2.1170 | |
| 61 | R | A | -1.3744 | |
| 62 | S | A | -1.1149 | |
| 63 | A | A | 0.0000 | |
| 64 | D | A | -0.6527 | |
| 65 | L | A | 0.0000 | |
| 66 | V | A | 0.0000 | |
| 67 | V | A | 0.0000 | |
| 68 | T | A | 0.0000 | |
| 69 | L | A | 0.0000 | |
| 70 | L | A | 0.0000 | |
| 71 | A | A | 0.0000 | |
| 72 | I | A | 0.0000 | |
| 73 | W | A | 0.0000 | |
| 74 | K | A | -0.6693 | |
| 75 | A | A | 0.0000 | |
| 76 | G | A | 0.0000 | |
| 77 | A | A | 0.0000 | |
| 78 | A | A | 0.0000 | |
| 79 | Y | A | 0.0000 | |
| 80 | V | A | 0.0000 | |
| 81 | P | A | 0.0000 | |
| 82 | V | A | 0.0000 | |
| 83 | D | A | -0.8135 | |
| 84 | A | A | -1.0203 | |
| 85 | G | A | -1.0738 | |
| 86 | Y | A | -0.5654 | |
| 87 | P | A | -0.3509 | |
| 88 | A | A | -0.2159 | |
| 89 | P | A | -0.0354 | |
| 90 | R | A | 0.0566 | |
| 91 | V | A | 0.0000 | |
| 92 | A | A | -0.2436 | |
| 93 | F | A | 0.2325 | |
| 94 | M | A | 0.0000 | |
| 95 | V | A | 0.0000 | |
| 96 | A | A | -0.1942 | |
| 97 | D | A | -0.5996 | |
| 98 | S | A | 0.0000 | |
| 99 | G | A | -0.8604 | |
| 100 | A | A | 0.0000 | |
| 101 | S | A | -0.9511 | |
| 102 | R | A | -1.1950 | |
| 103 | M | A | 0.0000 | |
| 104 | V | A | 0.0000 | |
| 105 | C | A | 0.0000 | |
| 106 | S | A | -1.2893 | |
| 107 | A | A | -1.0221 | |
| 108 | A | A | -1.0677 | |
| 109 | T | A | -1.7718 | |
| 110 | R | A | -2.6962 | |
| 111 | D | A | -2.9124 | |
| 112 | G | A | -1.8765 | |
| 113 | V | A | -1.6992 | |
| 114 | P | A | -1.6289 | |
| 115 | E | A | -2.3173 | |
| 116 | G | A | -1.5384 | |
| 117 | I | A | -1.2068 | |
| 118 | E | A | -1.6965 | |
| 119 | A | A | -1.5174 | |
| 120 | I | A | 0.0000 | |
| 121 | V | A | 0.0000 | |
| 122 | V | A | 0.0000 | |
| 123 | T | A | -1.3431 | |
| 124 | D | A | -2.4517 | |
| 125 | E | A | -2.7971 | |
| 126 | E | A | -1.9458 | |
| 127 | A | A | -1.0787 | |
| 128 | F | A | -0.8928 | |
| 129 | E | A | -1.8869 | |
| 130 | A | A | -1.5911 | |
| 131 | S | A | -0.7931 | |
| 132 | A | A | -0.5368 | |
| 133 | A | A | -0.7931 | |
| 134 | G | A | -1.0734 | |
| 135 | A | A | 0.0000 | |
| 136 | R | A | -2.2550 | |
| 137 | P | A | -0.9387 | |
| 138 | G | A | -1.0081 | |
| 139 | D | A | -1.3265 | |
| 140 | L | A | -0.8167 | |
| 141 | A | A | 0.0000 | |
| 142 | Y | A | 0.0000 | |
| 143 | V | A | 0.0000 | |
| 144 | M | A | 0.0000 | |
| 145 | Y | A | 0.1111 | |
| 146 | T | A | 0.0000 | |
| 147 | S | A | 0.0000 | |
| 148 | G | A | 0.0000 | |
| 149 | S | A | -0.5076 | |
| 150 | T | A | -0.5141 | |
| 151 | G | A | -0.7151 | |
| 152 | D | A | -1.0452 | |
| 153 | P | A | 0.0000 | |
| 154 | K | A | 0.0000 | |
| 155 | L | A | 0.0000 | |
| 156 | V | A | 0.0000 | |
| 157 | D | A | 0.0000 | |
| 158 | V | A | 0.0000 | |
| 159 | G | A | -0.7008 | |
| 160 | H | A | 0.0000 | |
| 161 | G | A | -0.2910 | |
| 162 | G | A | 0.0000 | |
| 163 | L | A | 0.0000 | |
| 164 | L | A | -0.1908 | |
| 165 | N | A | -0.8402 | |
| 166 | L | A | 0.0000 | |
| 167 | C | A | 0.0000 | |
| 168 | R | A | -1.9324 | |
| 169 | S | A | 0.0000 | |
| 170 | L | A | 0.0000 | |
| 171 | R | A | -2.1549 | |
| 172 | R | A | -2.2665 | |
| 173 | L | A | -1.1417 | |
| 174 | L | A | 0.0000 | |
| 175 | D | A | -1.6407 | |
| 176 | I | A | 0.0000 | |
| 177 | T | A | -1.4658 | |
| 178 | P | A | -1.1190 | |
| 179 | D | A | -2.0823 | |
| 180 | D | A | 0.0000 | |
| 181 | Q | A | -1.4844 | |
| 182 | V | A | 0.0000 | |
| 183 | L | A | 0.0000 | |
| 184 | H | A | 0.0000 | |
| 185 | F | A | 0.0000 | |
| 186 | A | A | 0.0000 | |
| 187 | S | A | -0.3867 | |
| 188 | L | A | 0.0000 | |
| 189 | S | A | 0.0656 | |
| 190 | F | A | 0.2782 | |
| 191 | D | A | 0.0000 | |
| 192 | A | A | 0.0000 | |
| 193 | S | A | 0.0000 | |
| 194 | V | A | 0.0000 | |
| 195 | S | A | 0.0000 | |
| 196 | E | A | 0.0000 | |
| 197 | I | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | G | A | 0.0000 | |
| 200 | T | A | 0.0000 | |
| 201 | L | A | 0.0000 | |
| 202 | Y | A | -0.3022 | |
| 203 | A | A | -0.9300 | |
| 204 | G | A | 0.0000 | |
| 205 | A | A | 0.0000 | |
| 206 | T | A | -0.3211 | |
| 207 | L | A | 0.0000 | |
| 208 | V | A | 0.0000 | |
| 209 | V | A | 0.0000 | |
| 210 | P | A | 0.0000 | |
| 211 | V | A | -1.6530 | |
| 212 | R | A | -2.9804 | |
| 213 | D | A | -3.1291 | |
| 214 | Q | A | -2.4406 | |
| 215 | A | A | -1.1027 | |
| 216 | S | A | -0.9397 | |
| 217 | W | A | -0.9450 | |
| 218 | L | A | -0.8652 | |
| 219 | G | A | -1.8817 | |
| 220 | S | A | 0.0000 | |
| 221 | V | A | 0.0000 | |
| 222 | S | A | -1.9504 | |
| 223 | R | A | -2.8024 | |
| 224 | H | A | -1.6978 | |
| 225 | L | A | 0.0000 | |
| 226 | A | A | -1.7189 | |
| 227 | A | A | -1.1387 | |
| 228 | H | A | -1.5642 | |
| 229 | G | A | -1.7649 | |
| 230 | C | A | -1.4247 | |
| 231 | D | A | -1.9463 | |
| 232 | L | A | 0.0000 | |
| 233 | A | A | 0.0000 | |
| 234 | M | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | S | A | 0.0000 | |
| 237 | P | A | 0.0000 | |
| 238 | S | A | -1.2129 | |
| 239 | V | A | 0.0000 | |
| 240 | Y | A | 0.0000 | |
| 241 | A | A | -1.5660 | |
| 242 | R | A | -2.4051 | |
| 243 | L | A | 0.0000 | |
| 244 | D | A | -3.0370 | |
| 245 | E | A | -2.2831 | |
| 246 | A | A | -1.6162 | |
| 247 | A | A | 0.0000 | |
| 248 | R | A | -2.0958 | |
| 249 | S | A | -1.8184 | |
| 250 | R | A | -2.0572 | |
| 251 | I | A | 0.0000 | |
| 252 | R | A | -2.5550 | |
| 253 | K | A | 0.0000 | |
| 254 | V | A | 0.0000 | |
| 255 | E | A | 0.0000 | |
| 256 | F | A | 0.0000 | |
| 257 | C | A | -0.1172 | |
| 258 | G | A | -0.3532 | |
| 259 | E | A | -0.4630 | |
| 260 | A | A | -0.3210 | |
| 261 | L | A | 0.0000 | |
| 262 | G | A | -1.4058 | |
| 263 | E | A | -2.6073 | |
| 264 | G | A | -2.0283 | |
| 265 | E | A | -1.8669 | |
| 266 | Y | A | 0.0000 | |
| 267 | D | A | -3.1695 | |
| 268 | K | A | -2.6323 | |
| 269 | A | A | 0.0000 | |
| 270 | A | A | -1.9973 | |
| 271 | R | A | -2.4137 | |
| 272 | Y | A | -1.7911 | |
| 273 | S | A | -1.7813 | |
| 274 | R | A | -1.6989 | |
| 275 | V | A | 0.0000 | |
| 276 | F | A | 0.0000 | |
| 277 | N | A | 0.0000 | |
| 278 | A | A | 0.0000 | |
| 279 | Y | A | 0.0000 | |
| 280 | G | A | -0.1785 | |
| 281 | P | A | 0.0000 | |
| 282 | T | A | 0.0000 | |
| 283 | E | A | 0.0000 | |
| 284 | A | A | 0.0000 | |
| 285 | T | A | 0.0000 | |
| 286 | V | A | 0.0000 | |
| 287 | C | A | 0.0000 | |
| 288 | F | A | 0.0000 | |
| 289 | S | A | 0.0000 | |
| 290 | L | A | 0.0000 | |
| 291 | A | A | -0.4689 | |
| 292 | E | A | -1.2057 | |
| 293 | L | A | 0.0000 | |
| 294 | T | A | -0.4801 | |
| 295 | S | A | -0.6614 | |
| 296 | Y | A | -0.6537 | |
| 297 | T | A | -0.2096 | |
| 298 | P | A | -0.1994 | |
| 299 | S | A | 0.0000 | |
| 300 | I | A | 0.0000 | |
| 301 | G | A | 0.0000 | |
| 302 | T | A | -0.4919 | |
| 303 | P | A | -0.6607 | |
| 304 | V | A | 0.0000 | |
| 305 | D | A | -1.3084 | |
| 306 | G | A | -0.9969 | |
| 307 | F | A | 0.0000 | |
| 308 | R | A | -1.3098 | |
| 309 | A | A | -0.5837 | |
| 310 | Q | A | -0.7639 | |
| 311 | V | A | 0.0000 | |
| 312 | L | A | 0.0000 | |
| 313 | D | A | -0.5659 | |
| 314 | A | A | -0.4686 | |
| 315 | S | A | -0.5142 | |
| 316 | L | A | -0.4287 | |
| 317 | R | A | -1.6119 | |
| 318 | A | A | -0.7111 | |
| 319 | V | A | 0.1745 | |
| 320 | A | A | 0.2853 | |
| 321 | P | A | -0.0071 | |
| 322 | G | A | 0.4627 | |
| 323 | V | A | 1.6800 | |
| 324 | I | A | 1.9704 | |
| 325 | G | A | 0.0000 | |
| 326 | D | A | -0.5854 | |
| 327 | L | A | 0.0000 | |
| 328 | Y | A | 0.0000 | |
| 329 | L | A | 0.0000 | |
| 330 | S | A | 0.0000 | |
| 331 | G | A | -0.7119 | |
| 332 | A | A | -0.4222 | |
| 333 | G | A | 0.0000 | |
| 334 | L | A | -0.4563 | |
| 335 | A | A | 0.0000 | |
| 336 | D | A | -1.7683 | |
| 337 | G | A | 0.0000 | |
| 338 | Y | A | 0.0000 | |
| 339 | L | A | -1.0457 | |
| 340 | R | A | -1.9880 | |
| 341 | R | A | -1.4145 | |
| 342 | A | A | -1.0347 | |
| 343 | G | A | -1.1883 | |
| 344 | L | A | -1.0513 | |
| 345 | T | A | -1.2057 | |
| 346 | A | A | -0.9928 | |
| 347 | E | A | -2.0169 | |
| 348 | R | A | -1.3666 | |
| 349 | F | A | 0.0000 | |
| 350 | V | A | -0.5476 | |
| 351 | A | A | -0.4554 | |
| 352 | D | A | 0.0000 | |
| 353 | P | A | -0.5881 | |
| 354 | S | A | -0.5316 | |
| 355 | A | A | -0.4711 | |
| 356 | P | A | -0.6291 | |
| 357 | G | A | -0.7641 | |
| 358 | A | A | -0.6279 | |
| 359 | R | A | -1.0115 | |
| 360 | M | A | 0.0000 | |
| 361 | Y | A | 0.0000 | |
| 362 | R | A | -1.3847 | |
| 363 | T | A | 0.0000 | |
| 364 | G | A | -1.2075 | |
| 365 | D | A | 0.0000 | |
| 366 | L | A | 0.1346 | |
| 367 | A | A | 0.0000 | |
| 368 | Q | A | 0.8042 | |
| 369 | W | A | 0.1267 | |
| 370 | T | A | -0.6028 | |
| 371 | A | A | -1.0018 | |
| 372 | D | A | -1.8733 | |
| 373 | G | A | -1.0540 | |
| 374 | A | A | -0.5529 | |
| 375 | L | A | 0.0000 | |
| 376 | L | A | 0.4849 | |
| 377 | F | A | 0.5534 | |
| 378 | A | A | 0.3998 | |
| 379 | G | A | -0.0658 | |
| 380 | R | A | -1.1705 | |
| 381 | A | A | -1.2923 | |
| 382 | D | A | -2.3545 | |
| 383 | D | A | -2.6138 | |
| 384 | Q | A | 0.0000 | |
| 385 | V | A | -0.9185 | |
| 386 | K | A | -0.8290 | |
| 387 | V | A | 0.0000 | |
| 388 | R | A | -0.8894 | |
| 389 | G | A | 0.0000 | |
| 390 | F | A | -0.0972 | |
| 391 | R | A | -0.3076 | |
| 392 | I | A | 0.0000 | |
| 393 | E | A | -0.8194 | |
| 394 | P | A | 0.0000 | |
| 395 | A | A | -0.6183 | |
| 396 | E | A | 0.0000 | |
| 397 | V | A | 0.0000 | |
| 398 | E | A | -0.6236 | |
| 399 | A | A | -0.4887 | |
| 400 | A | A | -0.1626 | |
| 401 | L | A | 0.0000 | |
| 402 | T | A | -0.8929 | |
| 403 | A | A | -0.4166 | |
| 404 | Q | A | 0.0000 | |
| 405 | P | A | -1.0159 | |
| 406 | G | A | -2.1103 | |
| 407 | V | A | 0.0000 | |
| 408 | H | A | -2.1613 | |
| 409 | E | A | -2.1728 | |
| 410 | A | A | -1.0290 | |
| 411 | V | A | 0.0000 | |
| 412 | V | A | 0.0000 | |
| 413 | R | A | -0.8789 | |
| 414 | A | A | -0.9739 | |
| 415 | V | A | -1.0036 | |
| 416 | D | A | -2.0808 | |
| 417 | G | A | -1.6587 | |
| 418 | R | A | -1.5582 | |
| 419 | L | A | 0.0000 | |
| 420 | V | A | 0.0000 | |
| 421 | G | A | 0.0000 | |
| 422 | Y | A | 0.0000 | |
| 423 | V | A | 0.0000 | |
| 424 | V | A | -1.5151 | |
| 425 | A | A | -2.4672 | |
| 426 | E | A | -3.2122 | |
| 427 | G | A | -2.5742 | |
| 428 | D | A | -2.9973 | |
| 429 | A | A | 0.0000 | |
| 430 | E | A | -2.3834 | |
| 431 | P | A | -1.2733 | |
| 432 | A | A | -0.8771 | |
| 433 | V | A | -0.8840 | |
| 434 | L | A | 0.0000 | |
| 435 | R | A | -2.1464 | |
| 436 | E | A | -2.4510 | |
| 437 | R | A | -1.7359 | |
| 438 | V | A | 0.0000 | |
| 439 | G | A | -1.4359 | |
| 440 | A | A | -0.8951 | |
| 441 | V | A | -0.0020 | |
| 442 | L | A | 0.0000 | |
| 443 | P | A | 0.0000 | |
| 444 | E | A | -1.8862 | |
| 445 | Y | A | -0.7528 | |
| 446 | M | A | 0.0000 | |
| 447 | V | A | -0.9405 | |
| 448 | P | A | 0.0000 | |
| 449 | A | A | -0.2151 | |
| 450 | A | A | 0.2366 | |
| 451 | V | A | 0.0000 | |
| 452 | I | A | 0.3996 | |
| 453 | T | A | -0.6411 | |
| 454 | L | A | -0.8539 | |
| 455 | D | A | -1.8112 | |
| 456 | A | A | -0.8291 | |
| 457 | L | A | 0.0000 | |
| 458 | P | A | 0.1329 | |
| 459 | L | A | 0.4749 | |
| 460 | T | A | -0.6770 | |
| 461 | G | A | -1.1935 | |
| 462 | N | A | -1.9379 | |
| 463 | G | A | -1.5049 | |
| 464 | K | A | -1.8184 | |
| 465 | V | A | -0.3257 | |
| 466 | D | A | -0.4466 | |
| 467 | R | A | -0.5852 | |
| 468 | A | A | -0.0128 | |
| 469 | A | A | 0.1284 | |
| 470 | L | A | 0.0000 | |
| 471 | P | A | 0.1829 | |
| 472 | A | A | 0.5540 | |
| 473 | P | A | 0.7730 | |
| 474 | V | A | 2.0036 | |
| 475 | F | A | 0.8975 | |
| 476 | A | A | 0.2328 | |
| 477 | A | A | -0.4500 | |
| 478 | D | A | -1.6921 |
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 | -0.4163 | 3.5545 | View | CSV | PDB |
| 4.5 | -0.4852 | 3.5148 | View | CSV | PDB |
| 5.0 | -0.5694 | 3.4651 | View | CSV | PDB |
| 5.5 | -0.6587 | 3.4097 | View | CSV | PDB |
| 6.0 | -0.7443 | 3.3523 | View | CSV | PDB |
| 6.5 | -0.8185 | 3.2944 | View | CSV | PDB |
| 7.0 | -0.879 | 3.2374 | View | CSV | PDB |
| 7.5 | -0.9291 | 3.1832 | View | CSV | PDB |
| 8.0 | -0.9722 | 3.1339 | View | CSV | PDB |
| 8.5 | -1.0072 | 3.0908 | View | CSV | PDB |
| 9.0 | -1.0307 | 3.0543 | View | CSV | PDB |