| Chain sequence(s) |
A: MARVLVSSPSSFFGSPLIKPSSSLRHSGVGGGGTAQFLPYRSNNNKLFTTSTTVRFSLNEIPPFHGLDSSVDIGAIFTRAESLLYTIADAAVVGADSVVTTDSSAVQKSGGWFGFISDAMELVLKILKDGLSAVHVPYAYGFAIILLTIIVKAATYPLTKQQVESTLAMQNLQPKIKAIQQRYAGNQERIQLETSRLYKQAGVNPLAGCLPTLATIPVWIGLYQALSNVANEGLFTEGFFWIPSLGGPTSIAARQSGSGISWLFPFVDGHPPLGWYDTVAYLVLPVLLIASQYVSMEIMKPPQTDDPAQKNTLLVFKFLPLMIGYFALSVPSGLSIYWLTNNVLSTAQQVYLRKLGGAKPNMDENASKIISAGRAKRSIAQPDDAGERFRQLKEQEKRSKKNKAVAKDTVELVEESQSESEEGSDDEEEEAREGALASSTTSKPLPEVGQRRSKRSKRKRTV
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] (00:00:06)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:06)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:06)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:06)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:07)
[INFO] FoldX: Starting FoldX energy minimization (00:00:07)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:06:31)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5e88c82b72dacc3/tmp/folded.pdb (00:06:31)
[INFO] Main: Simulation completed successfully. (00:08:49)
|
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 | 0.8240 | |
| 2 | A | A | 0.3325 | |
| 3 | R | A | -0.0797 | |
| 4 | V | A | 2.1853 | |
| 5 | L | A | 2.7015 | |
| 6 | V | A | 2.5863 | |
| 7 | S | A | 1.0838 | |
| 8 | S | A | 0.0952 | |
| 9 | P | A | -0.1264 | |
| 10 | S | A | 0.1160 | |
| 11 | S | A | 0.9916 | |
| 12 | F | A | 2.5488 | |
| 13 | F | A | 2.4936 | |
| 14 | G | A | 1.0294 | |
| 15 | S | A | 0.8857 | |
| 16 | P | A | 0.8524 | |
| 17 | L | A | 1.7857 | |
| 18 | I | A | 1.7536 | |
| 19 | K | A | -0.5241 | |
| 20 | P | A | -0.5572 | |
| 21 | S | A | -0.6215 | |
| 22 | S | A | -0.3585 | |
| 23 | S | A | -0.0614 | |
| 24 | L | A | 0.2101 | |
| 25 | R | A | -1.5888 | |
| 26 | H | A | -1.7525 | |
| 27 | S | A | -0.9268 | |
| 28 | G | A | 0.0559 | |
| 29 | V | A | 1.1570 | |
| 30 | G | A | -0.0662 | |
| 31 | G | A | -0.6910 | |
| 32 | G | A | -1.0255 | |
| 33 | G | A | -1.0289 | |
| 34 | T | A | -0.4796 | |
| 35 | A | A | -0.0379 | |
| 36 | Q | A | 0.0919 | |
| 37 | F | A | 2.2385 | |
| 38 | L | A | 2.2113 | |
| 39 | P | A | 1.0689 | |
| 40 | Y | A | 0.7797 | |
| 41 | R | A | -1.4709 | |
| 42 | S | A | -1.8400 | |
| 43 | N | A | -2.7496 | |
| 44 | N | A | -2.8134 | |
| 45 | N | A | -2.3849 | |
| 46 | K | A | -1.5037 | |
| 47 | L | A | 1.1822 | |
| 48 | F | A | 1.9928 | |
| 49 | T | A | 1.0136 | |
| 50 | T | A | 0.4778 | |
| 51 | S | A | 0.1887 | |
| 52 | T | A | -0.0072 | |
| 53 | T | A | 0.3925 | |
| 54 | V | A | 1.2945 | |
| 55 | R | A | 0.0519 | |
| 56 | F | A | 1.6442 | |
| 57 | S | A | 0.6306 | |
| 58 | L | A | 1.0851 | |
| 59 | N | A | -0.6593 | |
| 60 | E | A | -1.1445 | |
| 61 | I | A | 1.2032 | |
| 62 | P | A | 0.2079 | |
| 63 | P | A | 0.5670 | |
| 64 | F | A | 1.7051 | |
| 65 | H | A | -0.2867 | |
| 66 | G | A | -0.3489 | |
| 67 | L | A | 0.6645 | |
| 68 | D | A | -1.2741 | |
| 69 | S | A | -0.7234 | |
| 70 | S | A | 0.1248 | |
| 71 | V | A | 1.3698 | |
| 72 | D | A | 0.2160 | |
| 73 | I | A | 1.9207 | |
| 74 | G | A | 0.8718 | |
| 75 | A | A | 0.8268 | |
| 76 | I | A | 1.8194 | |
| 77 | F | A | 1.7835 | |
| 78 | T | A | 0.2793 | |
| 79 | R | A | -0.4643 | |
| 80 | A | A | 0.4356 | |
| 81 | E | A | -0.0780 | |
| 82 | S | A | 0.7487 | |
| 83 | L | A | 2.0734 | |
| 84 | L | A | 2.3981 | |
| 85 | Y | A | 1.9383 | |
| 86 | T | A | 1.7997 | |
| 87 | I | A | 2.9415 | |
| 88 | A | A | 1.9070 | |
| 89 | D | A | 0.6708 | |
| 90 | A | A | 1.5053 | |
| 91 | A | A | 1.1988 | |
| 92 | V | A | 1.8839 | |
| 93 | V | A | 1.7909 | |
| 94 | G | A | 0.8854 | |
| 95 | A | A | 0.9945 | |
| 96 | D | A | 0.2280 | |
| 97 | S | A | 0.8782 | |
| 98 | V | A | 2.0389 | |
| 99 | V | A | 1.6584 | |
| 100 | T | A | 0.6069 | |
| 101 | T | A | -0.2944 | |
| 102 | D | A | -1.3760 | |
| 103 | S | A | -0.6667 | |
| 104 | S | A | -0.6182 | |
| 105 | A | A | -0.4225 | |
| 106 | V | A | -0.3226 | |
| 107 | Q | A | -1.7473 | |
| 108 | K | A | -2.6576 | |
| 109 | S | A | -1.5696 | |
| 110 | G | A | -1.0366 | |
| 111 | G | A | 0.0966 | |
| 112 | W | A | 1.4022 | |
| 113 | F | A | 1.2460 | |
| 114 | G | A | 0.4493 | |
| 115 | F | A | 1.6974 | |
| 116 | I | A | 1.2376 | |
| 117 | S | A | 0.0000 | |
| 118 | D | A | -0.6706 | |
| 119 | A | A | 0.4246 | |
| 120 | M | A | 0.0000 | |
| 121 | E | A | 0.4127 | |
| 122 | L | A | 1.5189 | |
| 123 | V | A | 1.4335 | |
| 124 | L | A | 0.0000 | |
| 125 | K | A | 0.1218 | |
| 126 | I | A | 1.4649 | |
| 127 | L | A | 0.7125 | |
| 128 | K | A | -0.1170 | |
| 129 | D | A | -1.3006 | |
| 130 | G | A | -0.3026 | |
| 131 | L | A | 0.2539 | |
| 132 | S | A | -0.1517 | |
| 133 | A | A | 0.0867 | |
| 134 | V | A | 1.1372 | |
| 135 | H | A | -0.1136 | |
| 136 | V | A | 0.4255 | |
| 137 | P | A | 0.4596 | |
| 138 | Y | A | 0.7573 | |
| 139 | A | A | 0.0000 | |
| 140 | Y | A | 0.0000 | |
| 141 | G | A | 0.0000 | |
| 142 | F | A | 1.0630 | |
| 143 | A | A | 0.0000 | |
| 144 | I | A | 0.0000 | |
| 145 | I | A | 1.3956 | |
| 146 | L | A | 1.6921 | |
| 147 | L | A | 0.0000 | |
| 148 | T | A | 0.0000 | |
| 149 | I | A | 1.8605 | |
| 150 | I | A | 1.9154 | |
| 151 | V | A | 1.2915 | |
| 152 | K | A | 0.8226 | |
| 153 | A | A | 0.8525 | |
| 154 | A | A | 0.6568 | |
| 155 | T | A | 0.5042 | |
| 156 | Y | A | 0.1319 | |
| 157 | P | A | -0.3842 | |
| 158 | L | A | -0.0560 | |
| 159 | T | A | -0.6749 | |
| 160 | K | A | -1.4577 | |
| 161 | Q | A | -1.7171 | |
| 162 | Q | A | 0.0000 | |
| 163 | V | A | 0.0000 | |
| 164 | E | A | -1.8193 | |
| 165 | S | A | 0.0000 | |
| 166 | T | A | -0.6367 | |
| 167 | L | A | -0.9291 | |
| 168 | A | A | 0.0000 | |
| 169 | M | A | -0.7599 | |
| 170 | Q | A | -0.8809 | |
| 171 | N | A | -1.2263 | |
| 172 | L | A | 0.0000 | |
| 173 | Q | A | -1.0793 | |
| 174 | P | A | -1.2123 | |
| 175 | K | A | -1.5563 | |
| 176 | I | A | -1.3548 | |
| 177 | K | A | -1.9030 | |
| 178 | A | A | -1.5493 | |
| 179 | I | A | -1.6602 | |
| 180 | Q | A | -2.3074 | |
| 181 | Q | A | -2.3361 | |
| 182 | R | A | -2.6610 | |
| 183 | Y | A | -2.4106 | |
| 184 | A | A | -1.7079 | |
| 185 | G | A | -1.9546 | |
| 186 | N | A | -3.0387 | |
| 187 | Q | A | -3.1819 | |
| 188 | E | A | -3.5211 | |
| 189 | R | A | -3.1678 | |
| 190 | I | A | -2.7150 | |
| 191 | Q | A | -2.4083 | |
| 192 | L | A | -1.2382 | |
| 193 | E | A | -1.4962 | |
| 194 | T | A | 0.0000 | |
| 195 | S | A | -1.6431 | |
| 196 | R | A | -2.4655 | |
| 197 | L | A | 0.0000 | |
| 198 | Y | A | -1.7233 | |
| 199 | K | A | -2.8385 | |
| 200 | Q | A | -1.8593 | |
| 201 | A | A | 0.0000 | |
| 202 | G | A | -1.9497 | |
| 203 | V | A | -1.1301 | |
| 204 | N | A | -1.2250 | |
| 205 | P | A | -0.2106 | |
| 206 | L | A | 1.2235 | |
| 207 | A | A | 0.2107 | |
| 208 | G | A | 0.2615 | |
| 209 | C | A | 1.3368 | |
| 210 | L | A | 1.5283 | |
| 211 | P | A | 1.1098 | |
| 212 | T | A | 1.3177 | |
| 213 | L | A | 2.2512 | |
| 214 | A | A | 1.5663 | |
| 215 | T | A | 1.5199 | |
| 216 | I | A | 2.1995 | |
| 217 | P | A | 1.6996 | |
| 218 | V | A | 1.7361 | |
| 219 | W | A | 1.5877 | |
| 220 | I | A | 1.4040 | |
| 221 | G | A | 0.0000 | |
| 222 | L | A | 0.0000 | |
| 223 | Y | A | 0.9782 | |
| 224 | Q | A | -0.1365 | |
| 225 | A | A | 0.0000 | |
| 226 | L | A | 0.0000 | |
| 227 | S | A | -0.3929 | |
| 228 | N | A | 0.0000 | |
| 229 | V | A | 0.0000 | |
| 230 | A | A | -0.6487 | |
| 231 | N | A | -1.1673 | |
| 232 | E | A | -1.9816 | |
| 233 | G | A | -1.0074 | |
| 234 | L | A | -0.6470 | |
| 235 | F | A | 0.0000 | |
| 236 | T | A | -0.3173 | |
| 237 | E | A | -0.1778 | |
| 238 | G | A | 0.2844 | |
| 239 | F | A | 0.0000 | |
| 240 | F | A | 2.1366 | |
| 241 | W | A | 1.5393 | |
| 242 | I | A | 0.0000 | |
| 243 | P | A | 0.1910 | |
| 244 | S | A | -0.1191 | |
| 245 | L | A | 0.0000 | |
| 246 | G | A | -0.3816 | |
| 247 | G | A | -0.0469 | |
| 248 | P | A | 0.1872 | |
| 249 | T | A | 0.0000 | |
| 250 | S | A | 0.2640 | |
| 251 | I | A | 0.6038 | |
| 252 | A | A | 0.0268 | |
| 253 | A | A | -0.2728 | |
| 254 | R | A | -0.6532 | |
| 255 | Q | A | -1.3093 | |
| 256 | S | A | -0.9739 | |
| 257 | G | A | -1.0423 | |
| 258 | S | A | -0.3763 | |
| 259 | G | A | 0.0000 | |
| 260 | I | A | 1.2141 | |
| 261 | S | A | 0.8360 | |
| 262 | W | A | 0.0000 | |
| 263 | L | A | 0.0000 | |
| 264 | F | A | 2.3221 | |
| 265 | P | A | 1.4695 | |
| 266 | F | A | 1.6208 | |
| 267 | V | A | 0.7381 | |
| 268 | D | A | -1.3464 | |
| 269 | G | A | -0.6993 | |
| 270 | H | A | 0.2521 | |
| 271 | P | A | 0.0000 | |
| 272 | P | A | 0.6781 | |
| 273 | L | A | 1.1935 | |
| 274 | G | A | 1.0077 | |
| 275 | W | A | 1.8472 | |
| 276 | Y | A | 2.0789 | |
| 277 | D | A | 1.1123 | |
| 278 | T | A | 0.0000 | |
| 279 | V | A | 2.5812 | |
| 280 | A | A | 1.7340 | |
| 281 | Y | A | 0.0000 | |
| 282 | L | A | 1.8074 | |
| 283 | V | A | 2.1581 | |
| 284 | L | A | 0.0000 | |
| 285 | P | A | 0.0000 | |
| 286 | V | A | 2.6992 | |
| 287 | L | A | 1.8806 | |
| 288 | L | A | 0.0000 | |
| 289 | I | A | 2.1738 | |
| 290 | A | A | 1.4913 | |
| 291 | S | A | 1.3165 | |
| 292 | Q | A | 1.2511 | |
| 293 | Y | A | 1.2900 | |
| 294 | V | A | 1.7121 | |
| 295 | S | A | 0.7339 | |
| 296 | M | A | -0.1926 | |
| 297 | E | A | -1.1239 | |
| 298 | I | A | 0.1478 | |
| 299 | M | A | -0.5032 | |
| 300 | K | A | -1.9775 | |
| 301 | P | A | -1.4036 | |
| 302 | P | A | -1.2757 | |
| 303 | Q | A | -2.1906 | |
| 304 | T | A | -2.1103 | |
| 305 | D | A | -2.7558 | |
| 306 | D | A | -2.3123 | |
| 307 | P | A | -1.7392 | |
| 308 | A | A | -1.3912 | |
| 309 | Q | A | -1.6917 | |
| 310 | K | A | -2.1458 | |
| 311 | N | A | -1.0471 | |
| 312 | T | A | 0.0715 | |
| 313 | L | A | 0.4572 | |
| 314 | L | A | 1.7237 | |
| 315 | V | A | 2.8508 | |
| 316 | F | A | 2.4548 | |
| 317 | K | A | 1.7042 | |
| 318 | F | A | 3.3615 | |
| 319 | L | A | 3.0673 | |
| 320 | P | A | 0.0000 | |
| 321 | L | A | 2.5052 | |
| 322 | M | A | 2.5257 | |
| 323 | I | A | 2.3138 | |
| 324 | G | A | 0.0000 | |
| 325 | Y | A | 2.7707 | |
| 326 | F | A | 2.4257 | |
| 327 | A | A | 0.0000 | |
| 328 | L | A | 1.4722 | |
| 329 | S | A | 0.8490 | |
| 330 | V | A | 0.8146 | |
| 331 | P | A | 0.0000 | |
| 332 | S | A | 0.0000 | |
| 333 | G | A | 0.0000 | |
| 334 | L | A | 0.0000 | |
| 335 | S | A | 0.0000 | |
| 336 | I | A | 0.0000 | |
| 337 | Y | A | 0.0000 | |
| 338 | W | A | 0.5694 | |
| 339 | L | A | 0.7473 | |
| 340 | T | A | 0.8687 | |
| 341 | N | A | 0.5591 | |
| 342 | N | A | 0.5316 | |
| 343 | V | A | 1.5970 | |
| 344 | L | A | 0.9909 | |
| 345 | S | A | 0.4287 | |
| 346 | T | A | 0.9589 | |
| 347 | A | A | 0.6778 | |
| 348 | Q | A | 0.0971 | |
| 349 | Q | A | -0.2304 | |
| 350 | V | A | 0.4960 | |
| 351 | Y | A | 0.6801 | |
| 352 | L | A | 0.0000 | |
| 353 | R | A | -0.8343 | |
| 354 | K | A | -0.9932 | |
| 355 | L | A | 0.4266 | |
| 356 | G | A | -0.7793 | |
| 357 | G | A | -1.4644 | |
| 358 | A | A | -1.4244 | |
| 359 | K | A | -2.2708 | |
| 360 | P | A | -1.8263 | |
| 361 | N | A | -2.3942 | |
| 362 | M | A | -2.1337 | |
| 363 | D | A | -3.0886 | |
| 364 | E | A | -3.1934 | |
| 365 | N | A | -2.0911 | |
| 366 | A | A | 0.0000 | |
| 367 | S | A | -0.8328 | |
| 368 | K | A | -1.4180 | |
| 369 | I | A | 1.2759 | |
| 370 | I | A | 1.5306 | |
| 371 | S | A | -0.3961 | |
| 372 | A | A | -0.6045 | |
| 373 | G | A | -1.0470 | |
| 374 | R | A | -2.1339 | |
| 375 | A | A | -1.3027 | |
| 376 | K | A | -2.4928 | |
| 377 | R | A | -2.9829 | |
| 378 | S | A | -1.4820 | |
| 379 | I | A | 0.1309 | |
| 380 | A | A | -1.4155 | |
| 381 | Q | A | -1.9159 | |
| 382 | P | A | -2.0740 | |
| 383 | D | A | -3.1599 | |
| 384 | D | A | -2.7982 | |
| 385 | A | A | -2.0658 | |
| 386 | G | A | -2.2383 | |
| 387 | E | A | -3.6035 | |
| 388 | R | A | -2.9833 | |
| 389 | F | A | -1.0809 | |
| 390 | R | A | -3.7162 | |
| 391 | Q | A | -3.7972 | |
| 392 | L | A | -2.3699 | |
| 393 | K | A | -4.4707 | |
| 394 | E | A | -5.4678 | |
| 395 | Q | A | -5.0185 | |
| 396 | E | A | -5.7764 | |
| 397 | K | A | -6.2818 | |
| 398 | R | A | -6.0098 | |
| 399 | S | A | -5.0080 | |
| 400 | K | A | -5.3471 | |
| 401 | K | A | -4.9524 | |
| 402 | N | A | -4.0450 | |
| 403 | K | A | -4.0679 | |
| 404 | A | A | -2.8445 | |
| 405 | V | A | -1.5252 | |
| 406 | A | A | -1.8914 | |
| 407 | K | A | -2.6667 | |
| 408 | D | A | -2.1014 | |
| 409 | T | A | -0.5148 | |
| 410 | V | A | -0.1707 | |
| 411 | E | A | -1.9499 | |
| 412 | L | A | -0.2536 | |
| 413 | V | A | 0.0535 | |
| 414 | E | A | -2.1398 | |
| 415 | E | A | -2.6344 | |
| 416 | S | A | -1.9858 | |
| 417 | Q | A | -2.6043 | |
| 418 | S | A | -2.5433 | |
| 419 | E | A | -3.0076 | |
| 420 | S | A | -2.7165 | |
| 421 | E | A | -3.4651 | |
| 422 | E | A | -3.0440 | |
| 423 | G | A | -2.2934 | |
| 424 | S | A | -2.0902 | |
| 425 | D | A | -3.2564 | |
| 426 | D | A | -4.0233 | |
| 427 | E | A | -4.3507 | |
| 428 | E | A | -4.3702 | |
| 429 | E | A | -4.0010 | |
| 430 | E | A | -3.5228 | |
| 431 | A | A | -2.5681 | |
| 432 | R | A | -3.2042 | |
| 433 | E | A | -2.9467 | |
| 434 | G | A | -1.4186 | |
| 435 | A | A | 0.2607 | |
| 436 | L | A | 1.4593 | |
| 437 | A | A | 0.6613 | |
| 438 | S | A | 0.0614 | |
| 439 | S | A | -0.3823 | |
| 440 | T | A | -0.3150 | |
| 441 | T | A | -0.7120 | |
| 442 | S | A | -1.1703 | |
| 443 | K | A | -1.6492 | |
| 444 | P | A | -0.6782 | |
| 445 | L | A | 0.6916 | |
| 446 | P | A | -0.2807 | |
| 447 | E | A | -1.0105 | |
| 448 | V | A | 0.2493 | |
| 449 | G | A | -1.4186 | |
| 450 | Q | A | -2.6086 | |
| 451 | R | A | -3.5002 | |
| 452 | R | A | -3.9068 | |
| 453 | S | A | -3.0323 | |
| 454 | K | A | -3.7061 | |
| 455 | R | A | -3.7000 | |
| 456 | S | A | -3.0458 | |
| 457 | K | A | -4.0454 | |
| 458 | R | A | -4.2545 | |
| 459 | K | A | -3.9569 | |
| 460 | R | A | -2.9464 | |
| 461 | T | A | -0.7035 | |
| 462 | V | A | 1.2926 |
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 | -0.0326 | 6.1224 | View | CSV | PDB |
| 4.5 | -0.1021 | 6.1228 | View | CSV | PDB |
| 5.0 | -0.1894 | 6.1242 | View | CSV | PDB |
| 5.5 | -0.2758 | 6.1278 | View | CSV | PDB |
| 6.0 | -0.3407 | 6.1357 | View | CSV | PDB |
| 6.5 | -0.3715 | 6.1474 | View | CSV | PDB |
| 7.0 | -0.3682 | 6.1586 | View | CSV | PDB |
| 7.5 | -0.3407 | 6.1654 | View | CSV | PDB |
| 8.0 | -0.2994 | 6.1684 | View | CSV | PDB |
| 8.5 | -0.2488 | 6.313 | View | CSV | PDB |
| 9.0 | -0.1891 | 6.4831 | 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