| Chain sequence(s) |
A: EWVKFAKPCREGEDNSKRNPIAKITSDYQATQKITYRISGVGIDQPPFGIFVVDKNTGDINITAIVDREETPSFLITCRALNAQGLDVEKPLILTVKILDINDNPPVFSQQIFMGEIEENSASNSLVMILNATDADEPNHLNSKIAFKIVSQEPAGTPMFLLSRNTGEVRTLTNSLDREQASSYRLVVSGADKDGEGLSTQCECNIKVKDVNDNFPMFRDSQYSARIEENILSSELLRFQVTDLDEEYTDNWLAVYFFTSGNEGNWFEIQTDPRTNEGILKVVKALDYEQLQSVKLSIAVKNKAEFHQSVISRYRVQSTPVTIQVINVREGIAFRPASKTFTVQKGISSKKLVDYILGTYQAIDEDTNKAASNVKYVMGRNDGGYLMIDSKTAEIKFVKNMNRDSTFIVNKTITAEVLAIDEYTGKTSTGTVYVRVPDF
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. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:03)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/210afee2583ebe9/tmp/folded.pdb (00:11:03)
[INFO] Main: Simulation completed successfully. (00:18:01)
|
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 | E | A | -2.0599 | |
| 2 | W | A | -0.9836 | |
| 3 | V | A | 0.4917 | |
| 4 | K | A | -0.1998 | |
| 5 | F | A | 0.8063 | |
| 6 | A | A | -0.3231 | |
| 7 | K | A | -0.7557 | |
| 8 | P | A | -1.0418 | |
| 9 | C | A | 0.0000 | |
| 10 | R | A | -1.7689 | |
| 11 | E | A | 0.0000 | |
| 12 | G | A | -1.7836 | |
| 13 | E | A | -2.7554 | |
| 14 | D | A | -2.8148 | |
| 15 | N | A | 0.0000 | |
| 16 | S | A | -1.9313 | |
| 17 | K | A | -2.5119 | |
| 18 | R | A | -1.9088 | |
| 19 | N | A | -1.6180 | |
| 20 | P | A | -1.2184 | |
| 21 | I | A | 0.0000 | |
| 22 | A | A | 0.0000 | |
| 23 | K | A | -0.9548 | |
| 24 | I | A | 0.0000 | |
| 25 | T | A | -0.7295 | |
| 26 | S | A | 0.0000 | |
| 27 | D | A | -1.8124 | |
| 28 | Y | A | -1.1212 | |
| 29 | Q | A | -1.6727 | |
| 30 | A | A | -0.9749 | |
| 31 | T | A | -0.8419 | |
| 32 | Q | A | -1.4976 | |
| 33 | K | A | -2.2903 | |
| 34 | I | A | 0.0000 | |
| 35 | T | A | -2.2744 | |
| 36 | Y | A | 0.0000 | |
| 37 | R | A | -2.5098 | |
| 38 | I | A | -0.9592 | |
| 39 | S | A | -0.4661 | |
| 40 | G | A | 0.0000 | |
| 41 | V | A | 0.1514 | |
| 42 | G | A | 0.0000 | |
| 43 | I | A | 0.1466 | |
| 44 | D | A | -1.6651 | |
| 45 | Q | A | -1.3931 | |
| 46 | P | A | -0.4375 | |
| 47 | P | A | -0.0220 | |
| 48 | F | A | 1.0989 | |
| 49 | G | A | 0.6953 | |
| 50 | I | A | 0.0000 | |
| 51 | F | A | 0.0000 | |
| 52 | V | A | 0.6388 | |
| 53 | V | A | 0.0000 | |
| 54 | D | A | -2.2945 | |
| 55 | K | A | -2.9392 | |
| 56 | N | A | -2.9109 | |
| 57 | T | A | -1.6521 | |
| 58 | G | A | 0.0000 | |
| 59 | D | A | -1.1941 | |
| 60 | I | A | 0.0000 | |
| 61 | N | A | -0.7585 | |
| 62 | I | A | 0.0000 | |
| 63 | T | A | 0.3107 | |
| 64 | A | A | 0.3040 | |
| 65 | I | A | 0.4264 | |
| 66 | V | A | 0.0000 | |
| 67 | D | A | -2.7864 | |
| 68 | R | A | -2.5310 | |
| 69 | E | A | -3.3132 | |
| 70 | E | A | -3.1806 | |
| 71 | T | A | -2.1401 | |
| 72 | P | A | -1.8912 | |
| 73 | S | A | -1.0590 | |
| 74 | F | A | 0.0000 | |
| 75 | L | A | 1.7524 | |
| 76 | I | A | 0.0000 | |
| 77 | T | A | 0.5325 | |
| 78 | C | A | 0.0000 | |
| 79 | R | A | -1.6853 | |
| 80 | A | A | 0.0000 | |
| 81 | L | A | -1.1511 | |
| 82 | N | A | -0.8679 | |
| 83 | A | A | -1.1358 | |
| 84 | Q | A | -1.2904 | |
| 85 | G | A | -0.4397 | |
| 86 | L | A | 0.3234 | |
| 87 | D | A | -1.2639 | |
| 88 | V | A | -0.5747 | |
| 89 | E | A | 0.0000 | |
| 90 | K | A | -2.1717 | |
| 91 | P | A | -1.2264 | |
| 92 | L | A | 0.1128 | |
| 93 | I | A | 1.3960 | |
| 94 | L | A | 0.0000 | |
| 95 | T | A | 0.3864 | |
| 96 | V | A | 0.0000 | |
| 97 | K | A | -1.7251 | |
| 98 | I | A | 0.0000 | |
| 99 | L | A | -0.7718 | |
| 100 | D | A | 0.0000 | |
| 101 | I | A | -1.0612 | |
| 102 | N | A | -1.0181 | |
| 103 | D | A | -2.2590 | |
| 104 | N | A | -1.2815 | |
| 105 | P | A | -0.3471 | |
| 106 | P | A | 0.0000 | |
| 107 | V | A | 0.6235 | |
| 108 | F | A | 0.0000 | |
| 109 | S | A | -0.7134 | |
| 110 | Q | A | -1.0665 | |
| 111 | Q | A | -1.3022 | |
| 112 | I | A | -0.0432 | |
| 113 | F | A | 0.0000 | |
| 114 | M | A | 0.5761 | |
| 115 | G | A | -0.2649 | |
| 116 | E | A | -2.3787 | |
| 117 | I | A | 0.0000 | |
| 118 | E | A | -2.7451 | |
| 119 | E | A | 0.0000 | |
| 120 | N | A | -1.5829 | |
| 121 | S | A | -1.1726 | |
| 122 | A | A | -0.8566 | |
| 123 | S | A | -0.9815 | |
| 124 | N | A | -1.1837 | |
| 125 | S | A | -0.6912 | |
| 126 | L | A | 0.4467 | |
| 127 | V | A | -0.0869 | |
| 128 | M | A | 0.0000 | |
| 129 | I | A | 1.7201 | |
| 130 | L | A | 0.0000 | |
| 131 | N | A | -0.7868 | |
| 132 | A | A | -0.3246 | |
| 133 | T | A | -0.1078 | |
| 134 | D | A | -0.4103 | |
| 135 | A | A | -1.0435 | |
| 136 | D | A | 0.0000 | |
| 137 | E | A | -1.3274 | |
| 138 | P | A | -1.3163 | |
| 139 | N | A | -1.7541 | |
| 140 | H | A | -1.2912 | |
| 141 | L | A | -0.4474 | |
| 142 | N | A | 0.0000 | |
| 143 | S | A | -1.1013 | |
| 144 | K | A | -1.4649 | |
| 145 | I | A | -1.0729 | |
| 146 | A | A | 0.0000 | |
| 147 | F | A | 0.0000 | |
| 148 | K | A | -1.7269 | |
| 149 | I | A | -0.0232 | |
| 150 | V | A | 0.6320 | |
| 151 | S | A | -0.4371 | |
| 152 | Q | A | -1.2101 | |
| 153 | E | A | -2.2205 | |
| 154 | P | A | -1.6219 | |
| 155 | A | A | -1.1639 | |
| 156 | G | A | -0.9217 | |
| 157 | T | A | -0.4139 | |
| 158 | P | A | -0.1946 | |
| 159 | M | A | -0.1268 | |
| 160 | F | A | 0.0000 | |
| 161 | L | A | -0.0044 | |
| 162 | L | A | -0.5248 | |
| 163 | S | A | -1.2694 | |
| 164 | R | A | -2.6349 | |
| 165 | N | A | -2.1306 | |
| 166 | T | A | -0.8804 | |
| 167 | G | A | 0.0000 | |
| 168 | E | A | -0.0764 | |
| 169 | V | A | 0.0000 | |
| 170 | R | A | -0.0554 | |
| 171 | T | A | 0.0000 | |
| 172 | L | A | 0.0498 | |
| 173 | T | A | -0.7197 | |
| 174 | N | A | -1.5090 | |
| 175 | S | A | -1.0838 | |
| 176 | L | A | 0.0000 | |
| 177 | D | A | -2.0872 | |
| 178 | R | A | 0.0000 | |
| 179 | E | A | -1.9545 | |
| 180 | Q | A | -1.9388 | |
| 181 | A | A | -1.2932 | |
| 182 | S | A | -1.3240 | |
| 183 | S | A | -1.4983 | |
| 184 | Y | A | 0.0000 | |
| 185 | R | A | -1.9983 | |
| 186 | L | A | 0.0000 | |
| 187 | V | A | -0.4117 | |
| 188 | V | A | 0.0000 | |
| 189 | S | A | -0.6384 | |
| 190 | G | A | 0.0000 | |
| 191 | A | A | 0.0000 | |
| 192 | D | A | 0.0000 | |
| 193 | K | A | -1.3675 | |
| 194 | D | A | -1.8085 | |
| 195 | G | A | -2.1130 | |
| 196 | E | A | -2.2454 | |
| 197 | G | A | -1.2543 | |
| 198 | L | A | -0.4454 | |
| 199 | S | A | -0.3032 | |
| 200 | T | A | -0.1902 | |
| 201 | Q | A | -1.1641 | |
| 202 | C | A | 0.0000 | |
| 203 | E | A | -0.7218 | |
| 204 | C | A | 0.0000 | |
| 205 | N | A | -0.7547 | |
| 206 | I | A | 0.0000 | |
| 207 | K | A | -1.9771 | |
| 208 | V | A | 0.0000 | |
| 209 | K | A | -2.4151 | |
| 210 | D | A | -1.7864 | |
| 211 | V | A | -1.3534 | |
| 212 | N | A | 0.0000 | |
| 213 | D | A | -0.5307 | |
| 214 | N | A | 0.0218 | |
| 215 | F | A | -0.0556 | |
| 216 | P | A | 0.0000 | |
| 217 | M | A | -0.1445 | |
| 218 | F | A | -1.3745 | |
| 219 | R | A | -2.7968 | |
| 220 | D | A | -3.0609 | |
| 221 | S | A | -1.9862 | |
| 222 | Q | A | -2.1009 | |
| 223 | Y | A | -1.0033 | |
| 224 | S | A | -1.1033 | |
| 225 | A | A | -1.1182 | |
| 226 | R | A | -2.2819 | |
| 227 | I | A | 0.0000 | |
| 228 | E | A | -1.3510 | |
| 229 | E | A | 0.0000 | |
| 230 | N | A | -0.9613 | |
| 231 | I | A | 0.6727 | |
| 232 | L | A | 1.2478 | |
| 233 | S | A | 0.2828 | |
| 234 | S | A | -0.8692 | |
| 235 | E | A | -1.6646 | |
| 236 | L | A | -0.8330 | |
| 237 | L | A | -0.7176 | |
| 238 | R | A | -0.9063 | |
| 239 | F | A | 0.0000 | |
| 240 | Q | A | -1.2949 | |
| 241 | V | A | 0.0000 | |
| 242 | T | A | -0.0609 | |
| 243 | D | A | 0.0000 | |
| 244 | L | A | 0.3269 | |
| 245 | D | A | 0.0000 | |
| 246 | E | A | -1.3141 | |
| 247 | E | A | -1.2316 | |
| 248 | Y | A | -0.0915 | |
| 249 | T | A | -0.8260 | |
| 250 | D | A | -1.9532 | |
| 251 | N | A | -1.5929 | |
| 252 | W | A | 0.0000 | |
| 253 | L | A | -0.9881 | |
| 254 | A | A | 0.0000 | |
| 255 | V | A | -0.3167 | |
| 256 | Y | A | 0.0000 | |
| 257 | F | A | 0.3927 | |
| 258 | F | A | -0.0442 | |
| 259 | T | A | 0.0630 | |
| 260 | S | A | -0.8602 | |
| 261 | G | A | -1.5890 | |
| 262 | N | A | -1.9587 | |
| 263 | E | A | -2.3503 | |
| 264 | G | A | -1.8312 | |
| 265 | N | A | -2.2337 | |
| 266 | W | A | -1.3391 | |
| 267 | F | A | 0.0000 | |
| 268 | E | A | -1.8100 | |
| 269 | I | A | -1.0401 | |
| 270 | Q | A | -1.6459 | |
| 271 | T | A | -0.8065 | |
| 272 | D | A | 0.0000 | |
| 273 | P | A | -1.0180 | |
| 274 | R | A | -1.9130 | |
| 275 | T | A | -1.0870 | |
| 276 | N | A | 0.0000 | |
| 277 | E | A | -0.8558 | |
| 278 | G | A | 0.0000 | |
| 279 | I | A | 0.0000 | |
| 280 | L | A | 0.0000 | |
| 281 | K | A | -1.2104 | |
| 282 | V | A | 0.0000 | |
| 283 | V | A | 0.1070 | |
| 284 | K | A | -1.0644 | |
| 285 | A | A | -0.3110 | |
| 286 | L | A | 0.0000 | |
| 287 | D | A | -2.2438 | |
| 288 | Y | A | -2.1432 | |
| 289 | E | A | -2.6576 | |
| 290 | Q | A | -2.0698 | |
| 291 | L | A | -1.2396 | |
| 292 | Q | A | -1.9551 | |
| 293 | S | A | -1.5178 | |
| 294 | V | A | 0.0000 | |
| 295 | K | A | -2.0132 | |
| 296 | L | A | 0.0000 | |
| 297 | S | A | -0.5936 | |
| 298 | I | A | 0.0000 | |
| 299 | A | A | 0.0000 | |
| 300 | V | A | 0.0000 | |
| 301 | K | A | -0.9091 | |
| 302 | N | A | 0.0000 | |
| 303 | K | A | -2.5265 | |
| 304 | A | A | -2.2031 | |
| 305 | E | A | -2.4997 | |
| 306 | F | A | 0.0000 | |
| 307 | H | A | -0.8648 | |
| 308 | Q | A | -1.2459 | |
| 309 | S | A | -0.6854 | |
| 310 | V | A | -0.2316 | |
| 311 | I | A | 0.0713 | |
| 312 | S | A | -0.7041 | |
| 313 | R | A | -1.7741 | |
| 314 | Y | A | -0.7541 | |
| 315 | R | A | -1.2888 | |
| 316 | V | A | 0.3642 | |
| 317 | Q | A | 0.0268 | |
| 318 | S | A | -0.1582 | |
| 319 | T | A | 0.0000 | |
| 320 | P | A | -1.2151 | |
| 321 | V | A | 0.0000 | |
| 322 | T | A | -1.4756 | |
| 323 | I | A | 0.0000 | |
| 324 | Q | A | -2.2267 | |
| 325 | V | A | 0.0000 | |
| 326 | I | A | -1.3427 | |
| 327 | N | A | -2.0260 | |
| 328 | V | A | -1.6370 | |
| 329 | R | A | -2.5597 | |
| 330 | E | A | -2.2947 | |
| 331 | G | A | -1.6779 | |
| 332 | I | A | -1.2574 | |
| 333 | A | A | -0.9971 | |
| 334 | F | A | 0.0000 | |
| 335 | R | A | -2.4662 | |
| 336 | P | A | -1.3095 | |
| 337 | A | A | -0.7498 | |
| 338 | S | A | -0.6476 | |
| 339 | K | A | -0.8054 | |
| 340 | T | A | -0.4000 | |
| 341 | F | A | 0.0000 | |
| 342 | T | A | -1.0243 | |
| 343 | V | A | 0.0000 | |
| 344 | Q | A | -2.1139 | |
| 345 | K | A | -2.2580 | |
| 346 | G | A | -1.3807 | |
| 347 | I | A | -1.2577 | |
| 348 | S | A | -1.3441 | |
| 349 | S | A | -1.5979 | |
| 350 | K | A | -2.2059 | |
| 351 | K | A | -2.0933 | |
| 352 | L | A | 0.0000 | |
| 353 | V | A | 0.2648 | |
| 354 | D | A | -0.5018 | |
| 355 | Y | A | 0.5810 | |
| 356 | I | A | 1.5567 | |
| 357 | L | A | 0.0000 | |
| 358 | G | A | 0.1487 | |
| 359 | T | A | -0.4185 | |
| 360 | Y | A | 0.0000 | |
| 361 | Q | A | -1.4749 | |
| 362 | A | A | 0.0000 | |
| 363 | I | A | -1.6978 | |
| 364 | D | A | -2.1798 | |
| 365 | E | A | -2.9758 | |
| 366 | D | A | -3.1688 | |
| 367 | T | A | -2.3057 | |
| 368 | N | A | -2.7070 | |
| 369 | K | A | -2.6281 | |
| 370 | A | A | -1.3473 | |
| 371 | A | A | -1.4841 | |
| 372 | S | A | -1.7360 | |
| 373 | N | A | -2.1656 | |
| 374 | V | A | -1.9816 | |
| 375 | K | A | -2.4264 | |
| 376 | Y | A | 0.0000 | |
| 377 | V | A | 0.0728 | |
| 378 | M | A | -0.0537 | |
| 379 | G | A | -1.0796 | |
| 380 | R | A | -2.6074 | |
| 381 | N | A | -2.0408 | |
| 382 | D | A | -2.5391 | |
| 383 | G | A | -1.5091 | |
| 384 | G | A | -0.9541 | |
| 385 | Y | A | 0.0000 | |
| 386 | L | A | 0.0000 | |
| 387 | M | A | 0.4425 | |
| 388 | I | A | 0.0000 | |
| 389 | D | A | -1.4420 | |
| 390 | S | A | -1.5559 | |
| 391 | K | A | -2.6761 | |
| 392 | T | A | -1.5829 | |
| 393 | A | A | 0.0000 | |
| 394 | E | A | -0.8169 | |
| 395 | I | A | 0.0000 | |
| 396 | K | A | 0.3158 | |
| 397 | F | A | 0.0000 | |
| 398 | V | A | 0.5077 | |
| 399 | K | A | -0.6605 | |
| 400 | N | A | -1.2471 | |
| 401 | M | A | -1.4116 | |
| 402 | N | A | -2.1440 | |
| 403 | R | A | -2.6028 | |
| 404 | D | A | -2.3746 | |
| 405 | S | A | -1.1829 | |
| 406 | T | A | -0.5755 | |
| 407 | F | A | -0.7816 | |
| 408 | I | A | -1.0686 | |
| 409 | V | A | 0.1353 | |
| 410 | N | A | -1.3909 | |
| 411 | K | A | -2.1150 | |
| 412 | T | A | -1.1327 | |
| 413 | I | A | 0.0000 | |
| 414 | T | A | -0.3242 | |
| 415 | A | A | 0.0000 | |
| 416 | E | A | -0.8110 | |
| 417 | V | A | 0.0000 | |
| 418 | L | A | -0.2348 | |
| 419 | A | A | 0.0000 | |
| 420 | I | A | -1.1009 | |
| 421 | D | A | -1.7618 | |
| 422 | E | A | -2.2018 | |
| 423 | Y | A | -0.1621 | |
| 424 | T | A | -0.7197 | |
| 425 | G | A | -1.5233 | |
| 426 | K | A | -1.9619 | |
| 427 | T | A | -0.9879 | |
| 428 | S | A | -0.4357 | |
| 429 | T | A | -0.0894 | |
| 430 | G | A | 0.0000 | |
| 431 | T | A | -0.3041 | |
| 432 | V | A | 0.0000 | |
| 433 | Y | A | 0.1688 | |
| 434 | V | A | 0.0000 | |
| 435 | R | A | -1.8591 | |
| 436 | V | A | 0.0000 | |
| 437 | P | A | -1.5330 | |
| 438 | D | A | -0.8542 | |
| 439 | F | A | 0.9610 |
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 | -0.7454 | 5.3898 | View | CSV | PDB |
| 4.5 | -0.8151 | 5.3024 | View | CSV | PDB |
| 5.0 | -0.9011 | 5.2031 | View | CSV | PDB |
| 5.5 | -0.9886 | 5.0994 | View | CSV | PDB |
| 6.0 | -1.0597 | 4.9943 | View | CSV | PDB |
| 6.5 | -1.1003 | 4.8888 | View | CSV | PDB |
| 7.0 | -1.1079 | 4.7836 | View | CSV | PDB |
| 7.5 | -1.0908 | 4.68 | View | CSV | PDB |
| 8.0 | -1.0584 | 4.5811 | View | CSV | PDB |
| 8.5 | -1.0149 | 4.4944 | View | CSV | PDB |
| 9.0 | -0.9608 | 4.4314 | 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