| Chain sequence(s) |
A: MAAAFASLPTFSVVNSSRFPRRRIGFSCSKKPLEVRCSSGNTRYTKQRGAFTSLKECAISLALSVGLMVSVPSIALPPNAHAVANPVIPDVSVLISGPPIKDPEALLRYALPIDNKAIREVQKPLEDITDSLKIAGVKALDSVERNVRQASRTLQQGKSIIVAGFAESKKDHGNEMIEKLEAGMQDMLKIVEDRKRDAVAPKQKEILKYVGGIEEDMVDGFPYEVPEEYRNMPLLKGRASVDMKVKIKDNPNIEDCVFRIVLDGYNAPVTAGNFVDLVERHFYDGMEIQRSDGFVVQTGDPEGPAEGFIDPSTEKTRTVPLEIMVTGEKTPFYGSTLEELGLYKAQVVIPFNAFGTMAMAREEFENDSGSSQVFWLLKESELTPSNSNILDGRYAVFGYVTDNEDFLADLKVGDVIESIQVVSGLENLANPSYKIAG
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] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:21)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/6251223ff67711b/tmp/folded.pdb (00:07:21)
[INFO] Main: Simulation completed successfully. (00:09:47)
|
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 | 1.1032 | |
| 2 | A | A | 0.8239 | |
| 3 | A | A | 0.8251 | |
| 4 | A | A | 1.1554 | |
| 5 | F | A | 2.1451 | |
| 6 | A | A | 1.2813 | |
| 7 | S | A | 1.0095 | |
| 8 | L | A | 1.7810 | |
| 9 | P | A | 0.8789 | |
| 10 | T | A | 1.2069 | |
| 11 | F | A | 2.6232 | |
| 12 | S | A | 1.8551 | |
| 13 | V | A | 2.6466 | |
| 14 | V | A | 2.1211 | |
| 15 | N | A | -0.2643 | |
| 16 | S | A | -0.4439 | |
| 17 | S | A | -0.9384 | |
| 18 | R | A | -1.4585 | |
| 19 | F | A | 0.1519 | |
| 20 | P | A | -1.4107 | |
| 21 | R | A | -2.8325 | |
| 22 | R | A | -2.9681 | |
| 23 | R | A | -2.1934 | |
| 24 | I | A | 0.6387 | |
| 25 | G | A | 0.7412 | |
| 26 | F | A | 2.1024 | |
| 27 | S | A | 0.9477 | |
| 28 | C | A | 0.3836 | |
| 29 | S | A | -0.9705 | |
| 30 | K | A | -2.3215 | |
| 31 | K | A | -2.4407 | |
| 32 | P | A | -1.0499 | |
| 33 | L | A | 0.1174 | |
| 34 | E | A | -0.8837 | |
| 35 | V | A | 0.5466 | |
| 36 | R | A | -0.9887 | |
| 37 | C | A | -0.1129 | |
| 38 | S | A | -0.5177 | |
| 39 | S | A | -0.8904 | |
| 40 | G | A | -1.3807 | |
| 41 | N | A | -1.9079 | |
| 42 | T | A | -1.3950 | |
| 43 | R | A | -1.8136 | |
| 44 | Y | A | -0.3833 | |
| 45 | T | A | -1.2350 | |
| 46 | K | A | -2.7158 | |
| 47 | Q | A | -2.8722 | |
| 48 | R | A | -2.7991 | |
| 49 | G | A | -1.3851 | |
| 50 | A | A | 0.1554 | |
| 51 | F | A | 1.6326 | |
| 52 | T | A | 0.4906 | |
| 53 | S | A | -0.2376 | |
| 54 | L | A | -0.6107 | |
| 55 | K | A | -2.4902 | |
| 56 | E | A | -2.4609 | |
| 57 | C | A | -1.3664 | |
| 58 | A | A | -0.7929 | |
| 59 | I | A | -0.1081 | |
| 60 | S | A | 0.1939 | |
| 61 | L | A | 1.1707 | |
| 62 | A | A | 1.3214 | |
| 63 | L | A | 2.0487 | |
| 64 | S | A | 1.5512 | |
| 65 | V | A | 2.3753 | |
| 66 | G | A | 1.8062 | |
| 67 | L | A | 2.7417 | |
| 68 | M | A | 2.9006 | |
| 69 | V | A | 3.0398 | |
| 70 | S | A | 1.9263 | |
| 71 | V | A | 2.3562 | |
| 72 | P | A | 1.2223 | |
| 73 | S | A | 1.1729 | |
| 74 | I | A | 2.4113 | |
| 75 | A | A | 1.6453 | |
| 76 | L | A | 1.7033 | |
| 77 | P | A | 0.3700 | |
| 78 | P | A | -0.7127 | |
| 79 | N | A | -1.5128 | |
| 80 | A | A | -0.9083 | |
| 81 | H | A | -0.8376 | |
| 82 | A | A | 0.1279 | |
| 83 | V | A | 1.1969 | |
| 84 | A | A | 0.3705 | |
| 85 | N | A | -0.1459 | |
| 86 | P | A | 0.7770 | |
| 87 | V | A | 1.9318 | |
| 88 | I | A | 2.3131 | |
| 89 | P | A | 0.8218 | |
| 90 | D | A | -0.0134 | |
| 91 | V | A | 1.7814 | |
| 92 | S | A | 1.7018 | |
| 93 | V | A | 2.9763 | |
| 94 | L | A | 3.3489 | |
| 95 | I | A | 2.6760 | |
| 96 | S | A | 1.0667 | |
| 97 | G | A | 0.0915 | |
| 98 | P | A | -0.3329 | |
| 99 | P | A | -0.1776 | |
| 100 | I | A | -0.2882 | |
| 101 | K | A | -1.7866 | |
| 102 | D | A | -1.1512 | |
| 103 | P | A | -0.9362 | |
| 104 | E | A | -1.3506 | |
| 105 | A | A | 0.0000 | |
| 106 | L | A | 0.0000 | |
| 107 | L | A | 0.0000 | |
| 108 | R | A | 0.0000 | |
| 109 | Y | A | 0.3601 | |
| 110 | A | A | 0.0000 | |
| 111 | L | A | 0.0000 | |
| 112 | P | A | -0.8263 | |
| 113 | I | A | -1.2412 | |
| 114 | D | A | -2.2113 | |
| 115 | N | A | -1.6472 | |
| 116 | K | A | -2.2955 | |
| 117 | A | A | -1.5320 | |
| 118 | I | A | 0.0000 | |
| 119 | R | A | -1.8359 | |
| 120 | E | A | -2.1514 | |
| 121 | V | A | 0.0000 | |
| 122 | Q | A | 0.0000 | |
| 123 | K | A | -2.1919 | |
| 124 | P | A | -2.2514 | |
| 125 | L | A | 0.0000 | |
| 126 | E | A | -1.9980 | |
| 127 | D | A | -2.8400 | |
| 128 | I | A | 0.0000 | |
| 129 | T | A | -2.0133 | |
| 130 | D | A | -2.8340 | |
| 131 | S | A | 0.0000 | |
| 132 | L | A | -1.7802 | |
| 133 | K | A | -1.9536 | |
| 134 | I | A | -0.6990 | |
| 135 | A | A | -0.2697 | |
| 136 | G | A | -0.5277 | |
| 137 | V | A | -0.0819 | |
| 138 | K | A | -1.5173 | |
| 139 | A | A | 0.0000 | |
| 140 | L | A | 0.0000 | |
| 141 | D | A | -3.1754 | |
| 142 | S | A | 0.0000 | |
| 143 | V | A | 0.0000 | |
| 144 | E | A | -3.3404 | |
| 145 | R | A | -3.4495 | |
| 146 | N | A | -3.0200 | |
| 147 | V | A | 0.0000 | |
| 148 | R | A | -3.4895 | |
| 149 | Q | A | -3.0362 | |
| 150 | A | A | 0.0000 | |
| 151 | S | A | -2.8270 | |
| 152 | R | A | -3.3462 | |
| 153 | T | A | -2.5169 | |
| 154 | L | A | 0.0000 | |
| 155 | Q | A | -2.7932 | |
| 156 | Q | A | -2.2172 | |
| 157 | G | A | 0.0000 | |
| 158 | K | A | -0.9837 | |
| 159 | S | A | 0.1531 | |
| 160 | I | A | 1.2919 | |
| 161 | I | A | 0.0000 | |
| 162 | V | A | 0.3137 | |
| 163 | A | A | 0.3718 | |
| 164 | G | A | -0.3980 | |
| 165 | F | A | 0.0000 | |
| 166 | A | A | 0.0000 | |
| 167 | E | A | -2.8820 | |
| 168 | S | A | -2.2268 | |
| 169 | K | A | -2.7579 | |
| 170 | K | A | -2.9958 | |
| 171 | D | A | -3.4977 | |
| 172 | H | A | -2.9432 | |
| 173 | G | A | 0.0000 | |
| 174 | N | A | -3.0229 | |
| 175 | E | A | -3.7806 | |
| 176 | M | A | -2.6866 | |
| 177 | I | A | 0.0000 | |
| 178 | E | A | -3.4027 | |
| 179 | K | A | -2.9602 | |
| 180 | L | A | 0.0000 | |
| 181 | E | A | -2.7299 | |
| 182 | A | A | -1.9287 | |
| 183 | G | A | 0.0000 | |
| 184 | M | A | 0.0000 | |
| 185 | Q | A | -2.5788 | |
| 186 | D | A | -2.4616 | |
| 187 | M | A | 0.0000 | |
| 188 | L | A | -2.9028 | |
| 189 | K | A | -3.8490 | |
| 190 | I | A | -3.7486 | |
| 191 | V | A | 0.0000 | |
| 192 | E | A | -4.6395 | |
| 193 | D | A | -4.6112 | |
| 194 | R | A | -4.8206 | |
| 195 | K | A | -4.8013 | |
| 196 | R | A | -3.9850 | |
| 197 | D | A | -3.3085 | |
| 198 | A | A | -2.1548 | |
| 199 | V | A | 0.0000 | |
| 200 | A | A | -1.3135 | |
| 201 | P | A | -1.3259 | |
| 202 | K | A | -1.5798 | |
| 203 | Q | A | 0.0000 | |
| 204 | K | A | -2.4870 | |
| 205 | E | A | -2.1547 | |
| 206 | I | A | 0.0000 | |
| 207 | L | A | 0.0000 | |
| 208 | K | A | -2.4585 | |
| 209 | Y | A | -1.8804 | |
| 210 | V | A | 0.0000 | |
| 211 | G | A | -0.8834 | |
| 212 | G | A | -1.0275 | |
| 213 | I | A | 0.0000 | |
| 214 | E | A | 0.0000 | |
| 215 | E | A | -1.1283 | |
| 216 | D | A | 0.0000 | |
| 217 | M | A | 0.0000 | |
| 218 | V | A | 0.0000 | |
| 219 | D | A | -2.4693 | |
| 220 | G | A | -1.4700 | |
| 221 | F | A | -0.9489 | |
| 222 | P | A | -1.1017 | |
| 223 | Y | A | 0.0000 | |
| 224 | E | A | -2.5382 | |
| 225 | V | A | 0.0000 | |
| 226 | P | A | -2.4478 | |
| 227 | E | A | -3.6727 | |
| 228 | E | A | -3.2771 | |
| 229 | Y | A | -2.3306 | |
| 230 | R | A | -3.5056 | |
| 231 | N | A | -2.7397 | |
| 232 | M | A | -1.5553 | |
| 233 | P | A | 0.0000 | |
| 234 | L | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | K | A | -1.4485 | |
| 237 | G | A | 0.0000 | |
| 238 | R | A | -0.6446 | |
| 239 | A | A | 0.0000 | |
| 240 | S | A | -0.1497 | |
| 241 | V | A | 0.0000 | |
| 242 | D | A | -1.1102 | |
| 243 | M | A | 0.0000 | |
| 244 | K | A | -2.0796 | |
| 245 | V | A | 0.0000 | |
| 246 | K | A | -3.0514 | |
| 247 | I | A | 0.0000 | |
| 248 | K | A | -3.1310 | |
| 249 | D | A | -3.4454 | |
| 250 | N | A | -2.8219 | |
| 251 | P | A | -2.4796 | |
| 252 | N | A | -2.3323 | |
| 253 | I | A | -2.4109 | |
| 254 | E | A | -3.3708 | |
| 255 | D | A | -3.2125 | |
| 256 | C | A | 0.0000 | |
| 257 | V | A | -1.3905 | |
| 258 | F | A | 0.0000 | |
| 259 | R | A | -1.6737 | |
| 260 | I | A | 0.0000 | |
| 261 | V | A | -0.2942 | |
| 262 | L | A | 0.0000 | |
| 263 | D | A | 0.0000 | |
| 264 | G | A | 0.0000 | |
| 265 | Y | A | -0.1724 | |
| 266 | N | A | 0.0000 | |
| 267 | A | A | 0.0000 | |
| 268 | P | A | 0.0000 | |
| 269 | V | A | 0.0000 | |
| 270 | T | A | 0.0000 | |
| 271 | A | A | 0.0000 | |
| 272 | G | A | 0.0000 | |
| 273 | N | A | 0.0000 | |
| 274 | F | A | 0.0000 | |
| 275 | V | A | 0.0000 | |
| 276 | D | A | 0.0000 | |
| 277 | L | A | 0.0000 | |
| 278 | V | A | 0.0000 | |
| 279 | E | A | -1.2298 | |
| 280 | R | A | -1.4268 | |
| 281 | H | A | -1.7477 | |
| 282 | F | A | -0.6919 | |
| 283 | Y | A | 0.0000 | |
| 284 | D | A | -1.9310 | |
| 285 | G | A | -1.5397 | |
| 286 | M | A | -1.3189 | |
| 287 | E | A | -1.2337 | |
| 288 | I | A | 0.0000 | |
| 289 | Q | A | -0.2523 | |
| 290 | R | A | -0.6953 | |
| 291 | S | A | -1.2412 | |
| 292 | D | A | -1.9757 | |
| 293 | G | A | -1.7124 | |
| 294 | F | A | -1.2094 | |
| 295 | V | A | 0.0000 | |
| 296 | V | A | 0.0000 | |
| 297 | Q | A | 0.0000 | |
| 298 | T | A | 0.0000 | |
| 299 | G | A | 0.0000 | |
| 300 | D | A | -1.4448 | |
| 301 | P | A | -1.6702 | |
| 302 | E | A | -2.4620 | |
| 303 | G | A | -1.8442 | |
| 304 | P | A | -1.3892 | |
| 305 | A | A | -1.6348 | |
| 306 | E | A | -2.3898 | |
| 307 | G | A | 0.0000 | |
| 308 | F | A | 0.0000 | |
| 309 | I | A | -0.7858 | |
| 310 | D | A | -1.1544 | |
| 311 | P | A | -1.1847 | |
| 312 | S | A | -1.1115 | |
| 313 | T | A | -1.6308 | |
| 314 | E | A | -2.6787 | |
| 315 | K | A | -2.4977 | |
| 316 | T | A | -1.3383 | |
| 317 | R | A | 0.0000 | |
| 318 | T | A | -0.5010 | |
| 319 | V | A | 0.0000 | |
| 320 | P | A | 0.0000 | |
| 321 | L | A | 0.0000 | |
| 322 | E | A | 0.0000 | |
| 323 | I | A | 0.0000 | |
| 324 | M | A | 0.0000 | |
| 325 | V | A | 0.0000 | |
| 326 | T | A | -1.2478 | |
| 327 | G | A | -1.7522 | |
| 328 | E | A | -2.5103 | |
| 329 | K | A | -2.7287 | |
| 330 | T | A | -1.5115 | |
| 331 | P | A | 0.0000 | |
| 332 | F | A | 0.3119 | |
| 333 | Y | A | 0.2022 | |
| 334 | G | A | -0.6010 | |
| 335 | S | A | -0.9146 | |
| 336 | T | A | -0.8722 | |
| 337 | L | A | 0.0000 | |
| 338 | E | A | -1.8042 | |
| 339 | E | A | -1.9910 | |
| 340 | L | A | -0.2854 | |
| 341 | G | A | -0.6922 | |
| 342 | L | A | -0.1520 | |
| 343 | Y | A | -0.0335 | |
| 344 | K | A | -1.2924 | |
| 345 | A | A | -1.0840 | |
| 346 | Q | A | -1.4561 | |
| 347 | V | A | 0.0000 | |
| 348 | V | A | -0.2684 | |
| 349 | I | A | 0.0000 | |
| 350 | P | A | 0.0000 | |
| 351 | F | A | 0.0000 | |
| 352 | N | A | -1.3622 | |
| 353 | A | A | 0.0000 | |
| 354 | F | A | -1.3681 | |
| 355 | G | A | 0.0000 | |
| 356 | T | A | 0.0000 | |
| 357 | M | A | 0.0000 | |
| 358 | A | A | 0.0000 | |
| 359 | M | A | 0.0000 | |
| 360 | A | A | 0.0000 | |
| 361 | R | A | -0.9639 | |
| 362 | E | A | -1.4803 | |
| 363 | E | A | -0.7198 | |
| 364 | F | A | 0.4452 | |
| 365 | E | A | -1.7003 | |
| 366 | N | A | -1.4967 | |
| 367 | D | A | -1.7035 | |
| 368 | S | A | -1.4478 | |
| 369 | G | A | 0.0000 | |
| 370 | S | A | 0.0000 | |
| 371 | S | A | 0.0000 | |
| 372 | Q | A | -0.5627 | |
| 373 | V | A | 0.0000 | |
| 374 | F | A | 0.0000 | |
| 375 | W | A | 0.0000 | |
| 376 | L | A | 0.0000 | |
| 377 | L | A | 0.0000 | |
| 378 | K | A | -2.4642 | |
| 379 | E | A | -2.9798 | |
| 380 | S | A | 0.0000 | |
| 381 | E | A | -2.0606 | |
| 382 | L | A | -0.5325 | |
| 383 | T | A | -0.2503 | |
| 384 | P | A | -0.2528 | |
| 385 | S | A | 0.3601 | |
| 386 | N | A | -0.5081 | |
| 387 | S | A | -0.4382 | |
| 388 | N | A | 0.0000 | |
| 389 | I | A | 0.3782 | |
| 390 | L | A | 0.0000 | |
| 391 | D | A | -0.6344 | |
| 392 | G | A | 0.0000 | |
| 393 | R | A | -1.1522 | |
| 394 | Y | A | 0.0000 | |
| 395 | A | A | 0.0000 | |
| 396 | V | A | 0.0000 | |
| 397 | F | A | 0.0000 | |
| 398 | G | A | 0.0000 | |
| 399 | Y | A | 0.0000 | |
| 400 | V | A | 0.0000 | |
| 401 | T | A | -1.4669 | |
| 402 | D | A | -2.6743 | |
| 403 | N | A | -2.0886 | |
| 404 | E | A | -2.0988 | |
| 405 | D | A | -2.2584 | |
| 406 | F | A | -0.9155 | |
| 407 | L | A | 0.0000 | |
| 408 | A | A | -1.3681 | |
| 409 | D | A | -1.8306 | |
| 410 | L | A | 0.0000 | |
| 411 | K | A | -1.7219 | |
| 412 | V | A | 0.0749 | |
| 413 | G | A | -0.6640 | |
| 414 | D | A | 0.0000 | |
| 415 | V | A | -1.3498 | |
| 416 | I | A | 0.0000 | |
| 417 | E | A | -2.5137 | |
| 418 | S | A | -1.9059 | |
| 419 | I | A | 0.0000 | |
| 420 | Q | A | -1.6910 | |
| 421 | V | A | -0.2917 | |
| 422 | V | A | 0.1152 | |
| 423 | S | A | -0.2871 | |
| 424 | G | A | 0.0000 | |
| 425 | L | A | -0.6320 | |
| 426 | E | A | -1.9326 | |
| 427 | N | A | -1.5763 | |
| 428 | L | A | 0.0000 | |
| 429 | A | A | -1.3072 | |
| 430 | N | A | -1.4061 | |
| 431 | P | A | -0.7208 | |
| 432 | S | A | -0.7512 | |
| 433 | Y | A | -0.5665 | |
| 434 | K | A | -0.7650 | |
| 435 | I | A | 1.0245 | |
| 436 | A | A | 0.3624 | |
| 437 | G | A | -0.0917 |
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 | -0.4887 | 5.114 | View | CSV | PDB |
| 4.5 | -0.5755 | 5.0483 | View | CSV | PDB |
| 5.0 | -0.6831 | 5.0483 | View | CSV | PDB |
| 5.5 | -0.7924 | 5.0483 | View | CSV | PDB |
| 6.0 | -0.882 | 5.0483 | View | CSV | PDB |
| 6.5 | -0.9356 | 5.0483 | View | CSV | PDB |
| 7.0 | -0.9518 | 5.0483 | View | CSV | PDB |
| 7.5 | -0.9415 | 5.0483 | View | CSV | PDB |
| 8.0 | -0.9161 | 5.0483 | View | CSV | PDB |
| 8.5 | -0.88 | 5.0483 | View | CSV | PDB |
| 9.0 | -0.8327 | 5.0483 | 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