| Chain sequence(s) |
A: ASRTNTGEQWINKRIKKYGPISKLSLFGKPAVLLTGPAANKFIFSSDSLALHQPQSICRIIGRRNMLELIGKDHKRVRSAVSYFLKPEALRKYVCKVDQEIRHHLRTNWLDHNQVKILPSMKSLTFHVICSTIFGIERGAHREVLVQDFAKMMTGMWSVPVNLPFTNFNKSLKASSRIRKELTKVIEEKRCALKLGERCSDDDLITYLLSLGSDNGETLTEEEILDNAVLLMIAGHDTTSTVLTFLLRQLANDPITYANIFNEHEEIAKTKAPEEALTWDDLLKMKYTWRVALEILRTIPPIFGNFRRVIKDVQFGGYFIPKGWQVFWNTSITHMDESIFKEPEKFDPPRFEKQSEIPPYCFIAFGAGPRICPGYEFAKTETLVAVHYMVTRFKWSLCCKDDTFVRDPMPSPKQGLPVLIKVKASLLEHHHHHH
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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:14:01)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d2557bf11231ccc/tmp/folded.pdb (00:14:01)
[INFO] Main: Simulation completed successfully. (00:19:21)
|
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 | A | A | -0.8757 | |
| 2 | S | A | -1.4697 | |
| 3 | R | A | -2.3740 | |
| 4 | T | A | -1.2581 | |
| 5 | N | A | -1.3897 | |
| 6 | T | A | -1.0705 | |
| 7 | G | A | -1.2591 | |
| 8 | E | A | -1.4443 | |
| 9 | Q | A | -1.8944 | |
| 10 | W | A | -0.9528 | |
| 11 | I | A | 0.0000 | |
| 12 | N | A | -2.3368 | |
| 13 | K | A | -3.0000 | |
| 14 | R | A | -1.9005 | |
| 15 | I | A | -1.4605 | |
| 16 | K | A | -2.8726 | |
| 17 | K | A | -2.4386 | |
| 18 | Y | A | -0.4046 | |
| 19 | G | A | -0.5508 | |
| 20 | P | A | -0.2810 | |
| 21 | I | A | 0.2782 | |
| 22 | S | A | 0.0000 | |
| 23 | K | A | -1.4410 | |
| 24 | L | A | 0.0000 | |
| 25 | S | A | -0.4405 | |
| 26 | L | A | 0.4580 | |
| 27 | F | A | 1.4706 | |
| 28 | G | A | -0.0029 | |
| 29 | K | A | -0.6058 | |
| 30 | P | A | -0.6919 | |
| 31 | A | A | 0.0000 | |
| 32 | V | A | 0.0000 | |
| 33 | L | A | 0.0000 | |
| 34 | L | A | 0.0000 | |
| 35 | T | A | 0.0672 | |
| 36 | G | A | -0.2623 | |
| 37 | P | A | -0.4484 | |
| 38 | A | A | -0.4755 | |
| 39 | A | A | 0.0000 | |
| 40 | N | A | 0.0000 | |
| 41 | K | A | -1.3615 | |
| 42 | F | A | -0.6362 | |
| 43 | I | A | 0.0000 | |
| 44 | F | A | 0.0000 | |
| 45 | S | A | -0.9470 | |
| 46 | S | A | -1.0368 | |
| 47 | D | A | -1.6121 | |
| 48 | S | A | -1.8569 | |
| 49 | L | A | 0.0000 | |
| 50 | A | A | -0.4506 | |
| 51 | L | A | -0.0645 | |
| 52 | H | A | -0.8667 | |
| 53 | Q | A | -0.8067 | |
| 54 | P | A | -0.8517 | |
| 55 | Q | A | -2.0368 | |
| 56 | S | A | 0.0000 | |
| 57 | I | A | 0.0000 | |
| 58 | C | A | -2.0282 | |
| 59 | R | A | -2.4762 | |
| 60 | I | A | 0.0000 | |
| 61 | I | A | 0.0000 | |
| 62 | G | A | -2.0171 | |
| 63 | R | A | -2.9386 | |
| 64 | R | A | -2.0880 | |
| 65 | N | A | 0.0000 | |
| 66 | M | A | 0.0000 | |
| 67 | L | A | 0.1050 | |
| 68 | E | A | -0.9832 | |
| 69 | L | A | -0.6999 | |
| 70 | I | A | -0.0299 | |
| 71 | G | A | -1.1999 | |
| 72 | K | A | -2.3901 | |
| 73 | D | A | -2.1605 | |
| 74 | H | A | 0.0000 | |
| 75 | K | A | -2.6100 | |
| 76 | R | A | -2.1698 | |
| 77 | V | A | 0.0000 | |
| 78 | R | A | -0.9703 | |
| 79 | S | A | -0.7043 | |
| 80 | A | A | 0.0000 | |
| 81 | V | A | 0.0000 | |
| 82 | S | A | 0.2418 | |
| 83 | Y | A | 0.7313 | |
| 84 | F | A | 0.0000 | |
| 85 | L | A | 0.0000 | |
| 86 | K | A | -1.4372 | |
| 87 | P | A | -1.9533 | |
| 88 | E | A | -2.7230 | |
| 89 | A | A | -2.1621 | |
| 90 | L | A | 0.0000 | |
| 91 | R | A | -3.1757 | |
| 92 | K | A | -2.9099 | |
| 93 | Y | A | 0.0000 | |
| 94 | V | A | 0.0000 | |
| 95 | C | A | -1.0001 | |
| 96 | K | A | -1.3880 | |
| 97 | V | A | 0.0000 | |
| 98 | D | A | 0.0000 | |
| 99 | Q | A | -1.9619 | |
| 100 | E | A | 0.0000 | |
| 101 | I | A | 0.0000 | |
| 102 | R | A | -1.8533 | |
| 103 | H | A | -1.9856 | |
| 104 | H | A | 0.0000 | |
| 105 | L | A | 0.0000 | |
| 106 | R | A | -2.6480 | |
| 107 | T | A | -1.7959 | |
| 108 | N | A | -1.7506 | |
| 109 | W | A | 0.0000 | |
| 110 | L | A | -1.9869 | |
| 111 | D | A | -2.9239 | |
| 112 | H | A | -2.6625 | |
| 113 | N | A | -2.3943 | |
| 114 | Q | A | -2.0115 | |
| 115 | V | A | 0.0000 | |
| 116 | K | A | -1.3797 | |
| 117 | I | A | 0.0000 | |
| 118 | L | A | -0.7609 | |
| 119 | P | A | -0.8164 | |
| 120 | S | A | 0.0000 | |
| 121 | M | A | 0.0000 | |
| 122 | K | A | -0.7481 | |
| 123 | S | A | -0.4851 | |
| 124 | L | A | 0.0000 | |
| 125 | T | A | 0.0000 | |
| 126 | F | A | 0.0000 | |
| 127 | H | A | -1.0640 | |
| 128 | V | A | 0.0000 | |
| 129 | I | A | 0.0000 | |
| 130 | C | A | 0.0000 | |
| 131 | S | A | -1.3428 | |
| 132 | T | A | 0.0000 | |
| 133 | I | A | 0.0000 | |
| 134 | F | A | 0.0000 | |
| 135 | G | A | -1.1620 | |
| 136 | I | A | 0.0000 | |
| 137 | E | A | -3.0573 | |
| 138 | R | A | -3.2549 | |
| 139 | G | A | -2.0595 | |
| 140 | A | A | -1.2610 | |
| 141 | H | A | -1.4207 | |
| 142 | R | A | 0.0000 | |
| 143 | E | A | -2.4209 | |
| 144 | V | A | -0.9912 | |
| 145 | L | A | 0.0000 | |
| 146 | V | A | -0.8522 | |
| 147 | Q | A | -1.5003 | |
| 148 | D | A | 0.0000 | |
| 149 | F | A | 0.0000 | |
| 150 | A | A | -0.7533 | |
| 151 | K | A | -1.7061 | |
| 152 | M | A | 0.0000 | |
| 153 | M | A | 0.0000 | |
| 154 | T | A | -0.6562 | |
| 155 | G | A | 0.0000 | |
| 156 | M | A | 0.0000 | |
| 157 | W | A | 0.4145 | |
| 158 | S | A | 0.6164 | |
| 159 | V | A | 1.6520 | |
| 160 | P | A | 0.4087 | |
| 161 | V | A | 0.8289 | |
| 162 | N | A | 0.0293 | |
| 163 | L | A | 1.2064 | |
| 164 | P | A | 0.8482 | |
| 165 | F | A | 1.4144 | |
| 166 | T | A | 0.4555 | |
| 167 | N | A | -1.1083 | |
| 168 | F | A | 0.0000 | |
| 169 | N | A | -0.9745 | |
| 170 | K | A | -2.0402 | |
| 171 | S | A | 0.0000 | |
| 172 | L | A | -2.1071 | |
| 173 | K | A | -2.7559 | |
| 174 | A | A | 0.0000 | |
| 175 | S | A | 0.0000 | |
| 176 | S | A | -2.2349 | |
| 177 | R | A | -2.6038 | |
| 178 | I | A | 0.0000 | |
| 179 | R | A | -2.1211 | |
| 180 | K | A | -2.7505 | |
| 181 | E | A | 0.0000 | |
| 182 | L | A | 0.0000 | |
| 183 | T | A | -2.6757 | |
| 184 | K | A | -3.1619 | |
| 185 | V | A | 0.0000 | |
| 186 | I | A | 0.0000 | |
| 187 | E | A | -3.6786 | |
| 188 | E | A | -3.2835 | |
| 189 | K | A | -2.6696 | |
| 190 | R | A | -2.7100 | |
| 191 | C | A | -1.8034 | |
| 192 | A | A | -1.9646 | |
| 193 | L | A | -1.8596 | |
| 194 | K | A | -1.6085 | |
| 195 | L | A | -0.3210 | |
| 196 | G | A | -1.4787 | |
| 197 | E | A | -2.4185 | |
| 198 | R | A | -2.9324 | |
| 199 | C | A | -1.6970 | |
| 200 | S | A | -1.1983 | |
| 201 | D | A | -2.4606 | |
| 202 | D | A | -2.2563 | |
| 203 | D | A | 0.0000 | |
| 204 | L | A | 0.0000 | |
| 205 | I | A | 0.0000 | |
| 206 | T | A | 0.0000 | |
| 207 | Y | A | -0.4646 | |
| 208 | L | A | 0.0000 | |
| 209 | L | A | 0.0000 | |
| 210 | S | A | -0.7633 | |
| 211 | L | A | -1.1932 | |
| 212 | G | A | -1.5233 | |
| 213 | S | A | -1.8353 | |
| 214 | D | A | -2.8648 | |
| 215 | N | A | -2.7139 | |
| 216 | G | A | -2.3023 | |
| 217 | E | A | -2.8120 | |
| 218 | T | A | -1.7370 | |
| 219 | L | A | 0.0000 | |
| 220 | T | A | -1.4092 | |
| 221 | E | A | -2.5946 | |
| 222 | E | A | -2.3631 | |
| 223 | E | A | 0.0000 | |
| 224 | I | A | 0.0000 | |
| 225 | L | A | -1.1116 | |
| 226 | D | A | 0.0000 | |
| 227 | N | A | 0.0000 | |
| 228 | A | A | 0.0000 | |
| 229 | V | A | 0.0000 | |
| 230 | L | A | 0.0000 | |
| 231 | L | A | 0.0000 | |
| 232 | M | A | 0.0000 | |
| 233 | I | A | 0.0000 | |
| 234 | A | A | -0.0102 | |
| 235 | G | A | -0.1050 | |
| 236 | H | A | 0.0000 | |
| 237 | D | A | 0.0000 | |
| 238 | T | A | 0.0381 | |
| 239 | T | A | 0.0000 | |
| 240 | S | A | 0.0000 | |
| 241 | T | A | 0.0000 | |
| 242 | V | A | 0.0000 | |
| 243 | L | A | 0.0000 | |
| 244 | T | A | 0.0000 | |
| 245 | F | A | 0.0000 | |
| 246 | L | A | 0.0000 | |
| 247 | L | A | 0.0000 | |
| 248 | R | A | -0.7495 | |
| 249 | Q | A | -0.7864 | |
| 250 | L | A | 0.0000 | |
| 251 | A | A | -1.0186 | |
| 252 | N | A | -1.3397 | |
| 253 | D | A | -0.3642 | |
| 254 | P | A | 0.2239 | |
| 255 | I | A | 1.5849 | |
| 256 | T | A | 0.0000 | |
| 257 | Y | A | 0.2744 | |
| 258 | A | A | 0.1562 | |
| 259 | N | A | -0.6092 | |
| 260 | I | A | 0.0000 | |
| 261 | F | A | -0.5118 | |
| 262 | N | A | -2.0809 | |
| 263 | E | A | -2.1849 | |
| 264 | H | A | 0.0000 | |
| 265 | E | A | -2.5030 | |
| 266 | E | A | -3.2956 | |
| 267 | I | A | 0.0000 | |
| 268 | A | A | -2.0677 | |
| 269 | K | A | -2.6148 | |
| 270 | T | A | -1.6001 | |
| 271 | K | A | -1.6301 | |
| 272 | A | A | -1.3156 | |
| 273 | P | A | -1.7971 | |
| 274 | E | A | -2.6438 | |
| 275 | E | A | -2.1694 | |
| 276 | A | A | -1.3107 | |
| 277 | L | A | 0.0000 | |
| 278 | T | A | -0.9169 | |
| 279 | W | A | -1.5103 | |
| 280 | D | A | -1.9419 | |
| 281 | D | A | 0.0000 | |
| 282 | L | A | 0.0000 | |
| 283 | L | A | -0.7440 | |
| 284 | K | A | -2.3074 | |
| 285 | M | A | 0.0000 | |
| 286 | K | A | -2.1892 | |
| 287 | Y | A | -1.4108 | |
| 288 | T | A | 0.0000 | |
| 289 | W | A | -0.8231 | |
| 290 | R | A | -1.2089 | |
| 291 | V | A | 0.0000 | |
| 292 | A | A | 0.0000 | |
| 293 | L | A | 0.0000 | |
| 294 | E | A | 0.0000 | |
| 295 | I | A | 0.0000 | |
| 296 | L | A | 0.0000 | |
| 297 | R | A | 0.0000 | |
| 298 | T | A | -0.4880 | |
| 299 | I | A | 0.0000 | |
| 300 | P | A | 0.0000 | |
| 301 | P | A | 0.0000 | |
| 302 | I | A | 0.6804 | |
| 303 | F | A | 0.4116 | |
| 304 | G | A | 0.1760 | |
| 305 | N | A | -0.0648 | |
| 306 | F | A | -0.1529 | |
| 307 | R | A | 0.0000 | |
| 308 | R | A | -1.1623 | |
| 309 | V | A | 0.0000 | |
| 310 | I | A | -1.7556 | |
| 311 | K | A | -3.2393 | |
| 312 | D | A | -3.0245 | |
| 313 | V | A | -1.3808 | |
| 314 | Q | A | -0.8044 | |
| 315 | F | A | -0.0244 | |
| 316 | G | A | -0.3974 | |
| 317 | G | A | -0.2935 | |
| 318 | Y | A | 0.6429 | |
| 319 | F | A | 0.6913 | |
| 320 | I | A | 0.0000 | |
| 321 | P | A | -1.6085 | |
| 322 | K | A | -2.8059 | |
| 323 | G | A | -1.6115 | |
| 324 | W | A | -1.1876 | |
| 325 | Q | A | 0.0000 | |
| 326 | V | A | 0.0000 | |
| 327 | F | A | 0.0000 | |
| 328 | W | A | 0.0000 | |
| 329 | N | A | 0.0000 | |
| 330 | T | A | 0.0000 | |
| 331 | S | A | 0.0000 | |
| 332 | I | A | -0.3026 | |
| 333 | T | A | 0.0000 | |
| 334 | H | A | 0.0000 | |
| 335 | M | A | -1.3404 | |
| 336 | D | A | -1.8234 | |
| 337 | E | A | -3.1555 | |
| 338 | S | A | -1.5995 | |
| 339 | I | A | -0.9771 | |
| 340 | F | A | 0.0000 | |
| 341 | K | A | -3.6274 | |
| 342 | E | A | -3.7659 | |
| 343 | P | A | 0.0000 | |
| 344 | E | A | -3.3526 | |
| 345 | K | A | -2.8706 | |
| 346 | F | A | -1.3736 | |
| 347 | D | A | -1.8848 | |
| 348 | P | A | 0.0000 | |
| 349 | P | A | -1.5283 | |
| 350 | R | A | -2.0337 | |
| 351 | F | A | 0.0000 | |
| 352 | E | A | -3.4805 | |
| 353 | K | A | -3.5336 | |
| 354 | Q | A | -2.6535 | |
| 355 | S | A | -2.1524 | |
| 356 | E | A | -2.8511 | |
| 357 | I | A | -1.2372 | |
| 358 | P | A | -0.7046 | |
| 359 | P | A | -0.7096 | |
| 360 | Y | A | -0.3713 | |
| 361 | C | A | 0.0000 | |
| 362 | F | A | 0.2123 | |
| 363 | I | A | 0.0000 | |
| 364 | A | A | 0.0000 | |
| 365 | F | A | 0.0000 | |
| 366 | G | A | 0.1974 | |
| 367 | A | A | 0.0000 | |
| 368 | G | A | -0.5435 | |
| 369 | P | A | -0.5401 | |
| 370 | R | A | -0.3480 | |
| 371 | I | A | 0.2997 | |
| 372 | C | A | 0.1812 | |
| 373 | P | A | -0.0169 | |
| 374 | G | A | -0.2506 | |
| 375 | Y | A | -0.2486 | |
| 376 | E | A | -0.9565 | |
| 377 | F | A | 0.0000 | |
| 378 | A | A | 0.0000 | |
| 379 | K | A | -0.6606 | |
| 380 | T | A | 0.0000 | |
| 381 | E | A | 0.0000 | |
| 382 | T | A | 0.0000 | |
| 383 | L | A | 0.0000 | |
| 384 | V | A | 0.0000 | |
| 385 | A | A | 0.0000 | |
| 386 | V | A | 0.0000 | |
| 387 | H | A | 0.0000 | |
| 388 | Y | A | 0.0000 | |
| 389 | M | A | 0.0000 | |
| 390 | V | A | 0.0000 | |
| 391 | T | A | 0.0000 | |
| 392 | R | A | -0.8706 | |
| 393 | F | A | 0.0000 | |
| 394 | K | A | -1.8335 | |
| 395 | W | A | 0.0000 | |
| 396 | S | A | -0.4599 | |
| 397 | L | A | -0.3354 | |
| 398 | C | A | 0.0080 | |
| 399 | C | A | -0.8765 | |
| 400 | K | A | -1.8434 | |
| 401 | D | A | -1.7091 | |
| 402 | D | A | -1.5151 | |
| 403 | T | A | -0.7114 | |
| 404 | F | A | -0.4666 | |
| 405 | V | A | -0.4496 | |
| 406 | R | A | 0.0000 | |
| 407 | D | A | -1.9306 | |
| 408 | P | A | -1.0680 | |
| 409 | M | A | -0.2630 | |
| 410 | P | A | 0.0000 | |
| 411 | S | A | -0.4528 | |
| 412 | P | A | 0.0000 | |
| 413 | K | A | -1.7050 | |
| 414 | Q | A | -2.0538 | |
| 415 | G | A | -1.3646 | |
| 416 | L | A | 0.0000 | |
| 417 | P | A | 0.0000 | |
| 418 | V | A | 0.0000 | |
| 419 | L | A | -0.3845 | |
| 420 | I | A | 0.0000 | |
| 421 | K | A | -2.5693 | |
| 422 | V | A | -1.3458 | |
| 423 | K | A | -1.0492 | |
| 424 | A | A | -0.6348 | |
| 425 | S | A | -0.8521 | |
| 426 | L | A | -0.9122 | |
| 427 | L | A | -1.2376 | |
| 428 | E | A | -2.9652 | |
| 429 | H | A | -3.0547 | |
| 430 | H | A | -3.0685 | |
| 431 | H | A | -3.2488 | |
| 432 | H | A | -3.1776 | |
| 433 | H | A | -2.9448 | |
| 434 | H | A | -2.3476 |
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 | -0.8798 | 4.5662 | View | CSV | PDB |
| 4.5 | -0.9389 | 4.568 | View | CSV | PDB |
| 5.0 | -1.0094 | 4.5734 | View | CSV | PDB |
| 5.5 | -1.0739 | 4.5883 | View | CSV | PDB |
| 6.0 | -1.113 | 4.6223 | View | CSV | PDB |
| 6.5 | -1.1135 | 4.6804 | View | CSV | PDB |
| 7.0 | -1.0787 | 4.7561 | View | CSV | PDB |
| 7.5 | -1.0225 | 4.8399 | View | CSV | PDB |
| 8.0 | -0.956 | 4.9268 | View | CSV | PDB |
| 8.5 | -0.8829 | 5.0143 | View | CSV | PDB |
| 9.0 | -0.8034 | 5.1012 | 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