| Chain sequence(s) |
A: MCDRNGGRRLRQWLIEQIDSSMYPGLIWENEEKSMFRIPWKHAGKQDYNQEVDASIFKAWAVFKGKFKEGDKAEPATWKTRLRCALNKSPDFEEVTDRSQLDISEPYKVYRIVPEEEQKCKLGVATAGCVNEVTEMECGRSEIDELIKEPSVDDYMGMIKRSPSPPEACRSQLLPDWWAQQPSTGVPLVTGYTTYDAHHSAFSQMVISFYYGGKLVGQATTTCPEGCRLSLSQPGLPGTKLYGPEGLELVRFPPADAIPSERQRQVTRKLFGHLERGVLLHSSRQGVFVKRLCQGRVFCSGNAVVCKGRPNKLERDEVVQVFDTSQFFRELQQFYNSQGRLPDGRVVLCFGEEFPDMAPLRSKLILVQIEQLYVRQLAEEAGKSCGAGSVMQAPEEPPPDQVFRMFPDICASHQRSFFRENQQITVLSASLGRPTPSASCIHLPVTVARIMIKECGSLCLGWDALLCT
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 (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:48)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/ca6f07a680bbd4a/tmp/folded.pdb (00:11:48)
[INFO] Main: Simulation completed successfully. (00:16:06)
|
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 | -0.8306 | |
| 2 | C | A | -1.3344 | |
| 3 | D | A | -3.1261 | |
| 4 | R | A | -3.0650 | |
| 5 | N | A | -2.3135 | |
| 6 | G | A | -1.8948 | |
| 7 | G | A | 0.0000 | |
| 8 | R | A | -1.9962 | |
| 9 | R | A | -2.6353 | |
| 10 | L | A | 0.0000 | |
| 11 | R | A | -1.6074 | |
| 12 | Q | A | -2.3186 | |
| 13 | W | A | 0.0000 | |
| 14 | L | A | 0.0000 | |
| 15 | I | A | -1.5733 | |
| 16 | E | A | -2.5147 | |
| 17 | Q | A | 0.0000 | |
| 18 | I | A | 0.0000 | |
| 19 | D | A | -2.1549 | |
| 20 | S | A | -1.0448 | |
| 21 | S | A | -0.3288 | |
| 22 | M | A | 0.5540 | |
| 23 | Y | A | 0.3264 | |
| 24 | P | A | 0.1440 | |
| 25 | G | A | -0.0808 | |
| 26 | L | A | 0.0000 | |
| 27 | I | A | 0.5320 | |
| 28 | W | A | -0.9503 | |
| 29 | E | A | -1.3658 | |
| 30 | N | A | -2.1225 | |
| 31 | E | A | -3.2887 | |
| 32 | E | A | -3.4617 | |
| 33 | K | A | -2.9558 | |
| 34 | S | A | -1.6743 | |
| 35 | M | A | -1.3321 | |
| 36 | F | A | 0.0000 | |
| 37 | R | A | -0.6074 | |
| 38 | I | A | 0.0000 | |
| 39 | P | A | 0.0000 | |
| 40 | W | A | 0.0000 | |
| 41 | K | A | -1.6809 | |
| 42 | H | A | -1.9140 | |
| 43 | A | A | -1.5506 | |
| 44 | G | A | -1.7014 | |
| 45 | K | A | -2.5633 | |
| 46 | Q | A | -2.7087 | |
| 47 | D | A | -3.1941 | |
| 48 | Y | A | -2.4665 | |
| 49 | N | A | -2.1100 | |
| 50 | Q | A | -2.2066 | |
| 51 | E | A | -2.1781 | |
| 52 | V | A | -0.7810 | |
| 53 | D | A | 0.0000 | |
| 54 | A | A | 0.0000 | |
| 55 | S | A | -0.7781 | |
| 56 | I | A | 0.0000 | |
| 57 | F | A | 0.0000 | |
| 58 | K | A | -1.0351 | |
| 59 | A | A | 0.3454 | |
| 60 | W | A | 0.0000 | |
| 61 | A | A | 0.0000 | |
| 62 | V | A | 0.5232 | |
| 63 | F | A | 0.8909 | |
| 64 | K | A | -0.4097 | |
| 65 | G | A | -0.5610 | |
| 66 | K | A | -1.1843 | |
| 67 | F | A | 0.0000 | |
| 68 | K | A | -3.1811 | |
| 69 | E | A | -3.2261 | |
| 70 | G | A | -2.7140 | |
| 71 | D | A | -3.4570 | |
| 72 | K | A | -3.2262 | |
| 73 | A | A | -2.5990 | |
| 74 | E | A | -2.5494 | |
| 75 | P | A | -1.6668 | |
| 76 | A | A | -0.8429 | |
| 77 | T | A | -0.9326 | |
| 78 | W | A | 0.0000 | |
| 79 | K | A | -0.8850 | |
| 80 | T | A | 0.0000 | |
| 81 | R | A | -1.2264 | |
| 82 | L | A | 0.0000 | |
| 83 | R | A | -0.6604 | |
| 84 | C | A | 0.0000 | |
| 85 | A | A | -0.9330 | |
| 86 | L | A | 0.0000 | |
| 87 | N | A | -0.8875 | |
| 88 | K | A | -0.8053 | |
| 89 | S | A | -0.4024 | |
| 90 | P | A | 0.0000 | |
| 91 | D | A | 0.0000 | |
| 92 | F | A | 0.0000 | |
| 93 | E | A | -1.1363 | |
| 94 | E | A | -1.3511 | |
| 95 | V | A | -1.2842 | |
| 96 | T | A | -1.5527 | |
| 97 | D | A | -2.6163 | |
| 98 | R | A | -2.4761 | |
| 99 | S | A | -1.8124 | |
| 100 | Q | A | -1.6736 | |
| 101 | L | A | -0.7500 | |
| 102 | D | A | -1.4865 | |
| 103 | I | A | -0.6372 | |
| 104 | S | A | -1.3702 | |
| 105 | E | A | -2.2278 | |
| 106 | P | A | 0.0000 | |
| 107 | Y | A | 0.0000 | |
| 108 | K | A | -1.0272 | |
| 109 | V | A | 0.0000 | |
| 110 | Y | A | 0.0000 | |
| 111 | R | A | -0.8324 | |
| 112 | I | A | -0.5222 | |
| 113 | V | A | 0.0000 | |
| 114 | P | A | -1.3189 | |
| 115 | E | A | -1.8953 | |
| 116 | E | A | -2.6004 | |
| 117 | E | A | -1.8482 | |
| 118 | Q | A | 0.0000 | |
| 119 | K | A | -1.2932 | |
| 120 | C | A | -0.7592 | |
| 121 | K | A | -0.8266 | |
| 122 | L | A | 0.0000 | |
| 123 | G | A | -0.0996 | |
| 124 | V | A | 0.0000 | |
| 125 | A | A | 0.1086 | |
| 126 | T | A | 0.4281 | |
| 127 | A | A | 0.3041 | |
| 128 | G | A | 0.3912 | |
| 129 | C | A | 0.0000 | |
| 130 | V | A | 1.3964 | |
| 131 | N | A | 0.2312 | |
| 132 | E | A | -0.4711 | |
| 133 | V | A | 0.5470 | |
| 134 | T | A | 0.0846 | |
| 135 | E | A | -1.2018 | |
| 136 | M | A | -0.8578 | |
| 137 | E | A | -2.1665 | |
| 138 | C | A | 0.0000 | |
| 139 | G | A | -2.1160 | |
| 140 | R | A | -2.9173 | |
| 141 | S | A | -2.0737 | |
| 142 | E | A | -2.0222 | |
| 143 | I | A | -1.7909 | |
| 144 | D | A | -2.8562 | |
| 145 | E | A | -2.8433 | |
| 146 | L | A | -0.8402 | |
| 147 | I | A | 0.2015 | |
| 148 | K | A | -1.8421 | |
| 149 | E | A | -2.4701 | |
| 150 | P | A | -2.0604 | |
| 151 | S | A | -1.8540 | |
| 152 | V | A | -1.9043 | |
| 153 | D | A | -2.6362 | |
| 154 | D | A | -2.8248 | |
| 155 | Y | A | -1.6257 | |
| 156 | M | A | 0.0000 | |
| 157 | G | A | -2.0785 | |
| 158 | M | A | -1.5731 | |
| 159 | I | A | 0.0000 | |
| 160 | K | A | -2.7948 | |
| 161 | R | A | -2.7047 | |
| 162 | S | A | -1.6968 | |
| 163 | P | A | -1.1710 | |
| 164 | S | A | -1.0593 | |
| 165 | P | A | 0.0000 | |
| 166 | P | A | -1.4704 | |
| 167 | E | A | -2.0234 | |
| 168 | A | A | -0.7973 | |
| 169 | C | A | 0.0000 | |
| 170 | R | A | -0.9572 | |
| 171 | S | A | 0.0000 | |
| 172 | Q | A | -0.6815 | |
| 173 | L | A | -0.3403 | |
| 174 | L | A | -0.1557 | |
| 175 | P | A | -0.6189 | |
| 176 | D | A | -1.3142 | |
| 177 | W | A | -0.7964 | |
| 178 | W | A | 0.0000 | |
| 179 | A | A | -1.0253 | |
| 180 | Q | A | -1.8437 | |
| 181 | Q | A | -2.0424 | |
| 182 | P | A | -0.9206 | |
| 183 | S | A | -0.3021 | |
| 184 | T | A | -0.3503 | |
| 185 | G | A | -0.2405 | |
| 186 | V | A | 0.5456 | |
| 187 | P | A | 0.1266 | |
| 188 | L | A | 0.3183 | |
| 189 | V | A | -0.0624 | |
| 190 | T | A | -0.6634 | |
| 191 | G | A | -0.4313 | |
| 192 | Y | A | 0.2966 | |
| 193 | T | A | 0.2247 | |
| 194 | T | A | 0.5824 | |
| 195 | Y | A | 1.3736 | |
| 196 | D | A | 0.5288 | |
| 197 | A | A | 0.2022 | |
| 198 | H | A | -0.1631 | |
| 199 | H | A | 0.0000 | |
| 200 | S | A | -0.2495 | |
| 201 | A | A | 0.0000 | |
| 202 | F | A | 0.0000 | |
| 203 | S | A | 0.0000 | |
| 204 | Q | A | 0.0000 | |
| 205 | M | A | 0.0000 | |
| 206 | V | A | 0.0000 | |
| 207 | I | A | 0.0000 | |
| 208 | S | A | 0.0000 | |
| 209 | F | A | 0.0000 | |
| 210 | Y | A | 0.0000 | |
| 211 | Y | A | 0.0000 | |
| 212 | G | A | -0.8576 | |
| 213 | G | A | 0.0000 | |
| 214 | K | A | -1.5410 | |
| 215 | L | A | -0.3773 | |
| 216 | V | A | -0.1254 | |
| 217 | G | A | -0.4567 | |
| 218 | Q | A | -0.6589 | |
| 219 | A | A | -0.4364 | |
| 220 | T | A | -0.1898 | |
| 221 | T | A | 0.0000 | |
| 222 | T | A | -0.4184 | |
| 223 | C | A | -0.2239 | |
| 224 | P | A | -0.3155 | |
| 225 | E | A | -0.9903 | |
| 226 | G | A | 0.0000 | |
| 227 | C | A | 0.0000 | |
| 228 | R | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | S | A | 0.0000 | |
| 231 | L | A | -1.1866 | |
| 232 | S | A | -1.3076 | |
| 233 | Q | A | -1.2247 | |
| 234 | P | A | -0.9175 | |
| 235 | G | A | -0.3677 | |
| 236 | L | A | 0.6866 | |
| 237 | P | A | -0.1082 | |
| 238 | G | A | -0.8340 | |
| 239 | T | A | -0.6912 | |
| 240 | K | A | -1.1827 | |
| 241 | L | A | -0.0026 | |
| 242 | Y | A | -0.5281 | |
| 243 | G | A | -0.8841 | |
| 244 | P | A | -1.5122 | |
| 245 | E | A | -2.5131 | |
| 246 | G | A | -1.7239 | |
| 247 | L | A | 0.0000 | |
| 248 | E | A | -0.8879 | |
| 249 | L | A | -0.5923 | |
| 250 | V | A | 0.0000 | |
| 251 | R | A | -1.1589 | |
| 252 | F | A | 0.0000 | |
| 253 | P | A | -0.5584 | |
| 254 | P | A | -1.0499 | |
| 255 | A | A | 0.0000 | |
| 256 | D | A | -2.4301 | |
| 257 | A | A | -1.1314 | |
| 258 | I | A | 0.0000 | |
| 259 | P | A | -1.2926 | |
| 260 | S | A | -1.8901 | |
| 261 | E | A | -3.0101 | |
| 262 | R | A | -2.4476 | |
| 263 | Q | A | -2.0347 | |
| 264 | R | A | -2.7245 | |
| 265 | Q | A | -2.7654 | |
| 266 | V | A | 0.0000 | |
| 267 | T | A | 0.0000 | |
| 268 | R | A | -2.4081 | |
| 269 | K | A | -1.9557 | |
| 270 | L | A | 0.0000 | |
| 271 | F | A | -1.2301 | |
| 272 | G | A | -1.5706 | |
| 273 | H | A | -1.8311 | |
| 274 | L | A | 0.0000 | |
| 275 | E | A | -2.5481 | |
| 276 | R | A | -2.1485 | |
| 277 | G | A | 0.0000 | |
| 278 | V | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | L | A | 0.0000 | |
| 281 | H | A | 0.0000 | |
| 282 | S | A | 0.0000 | |
| 283 | S | A | 0.0000 | |
| 284 | R | A | -0.6445 | |
| 285 | Q | A | -1.0307 | |
| 286 | G | A | 0.0000 | |
| 287 | V | A | 0.0000 | |
| 288 | F | A | 0.0000 | |
| 289 | V | A | 0.0000 | |
| 290 | K | A | 0.0000 | |
| 291 | R | A | 0.0000 | |
| 292 | L | A | -2.1892 | |
| 293 | C | A | 0.0000 | |
| 294 | Q | A | -2.3184 | |
| 295 | G | A | 0.0000 | |
| 296 | R | A | -1.3824 | |
| 297 | V | A | 0.0000 | |
| 298 | F | A | 0.0000 | |
| 299 | C | A | 0.0000 | |
| 300 | S | A | -0.6180 | |
| 301 | G | A | 0.0000 | |
| 302 | N | A | -0.5231 | |
| 303 | A | A | -0.3174 | |
| 304 | V | A | 0.0000 | |
| 305 | V | A | 0.5505 | |
| 306 | C | A | -0.7648 | |
| 307 | K | A | -2.0498 | |
| 308 | G | A | -2.2925 | |
| 309 | R | A | -2.9137 | |
| 310 | P | A | -1.9013 | |
| 311 | N | A | 0.0000 | |
| 312 | K | A | -1.4044 | |
| 313 | L | A | 0.0000 | |
| 314 | E | A | -2.8115 | |
| 315 | R | A | -3.4784 | |
| 316 | D | A | -3.3769 | |
| 317 | E | A | -2.8204 | |
| 318 | V | A | 0.0000 | |
| 319 | V | A | 0.0000 | |
| 320 | Q | A | -0.4439 | |
| 321 | V | A | 0.0000 | |
| 322 | F | A | 0.0000 | |
| 323 | D | A | -0.8865 | |
| 324 | T | A | 0.0000 | |
| 325 | S | A | -0.9539 | |
| 326 | Q | A | -1.5531 | |
| 327 | F | A | 0.0000 | |
| 328 | F | A | 0.0000 | |
| 329 | R | A | -2.7793 | |
| 330 | E | A | -2.6870 | |
| 331 | L | A | 0.0000 | |
| 332 | Q | A | -2.2511 | |
| 333 | Q | A | -2.9261 | |
| 334 | F | A | -2.0916 | |
| 335 | Y | A | -1.3730 | |
| 336 | N | A | -2.0952 | |
| 337 | S | A | -1.7904 | |
| 338 | Q | A | -2.4883 | |
| 339 | G | A | -2.5727 | |
| 340 | R | A | -2.3587 | |
| 341 | L | A | 0.0000 | |
| 342 | P | A | 0.0000 | |
| 343 | D | A | -0.8429 | |
| 344 | G | A | 0.0000 | |
| 345 | R | A | -0.3695 | |
| 346 | V | A | 0.0000 | |
| 347 | V | A | 0.0000 | |
| 348 | L | A | 0.0000 | |
| 349 | C | A | 0.0000 | |
| 350 | F | A | 0.0000 | |
| 351 | G | A | 0.0000 | |
| 352 | E | A | -0.9189 | |
| 353 | E | A | -1.3989 | |
| 354 | F | A | 0.0000 | |
| 355 | P | A | -2.0228 | |
| 356 | D | A | -2.3859 | |
| 357 | M | A | -1.0696 | |
| 358 | A | A | -0.7688 | |
| 359 | P | A | -0.6104 | |
| 360 | L | A | 0.0000 | |
| 361 | R | A | -0.9726 | |
| 362 | S | A | -0.6271 | |
| 363 | K | A | 0.0000 | |
| 364 | L | A | 0.0000 | |
| 365 | I | A | 0.0000 | |
| 366 | L | A | 0.0000 | |
| 367 | V | A | 0.0000 | |
| 368 | Q | A | 0.0000 | |
| 369 | I | A | 0.0000 | |
| 370 | E | A | 0.0000 | |
| 371 | Q | A | 0.0000 | |
| 372 | L | A | 0.0000 | |
| 373 | Y | A | 0.0000 | |
| 374 | V | A | 0.0000 | |
| 375 | R | A | 0.0000 | |
| 376 | Q | A | 0.0000 | |
| 377 | L | A | 0.0000 | |
| 378 | A | A | 0.0000 | |
| 379 | E | A | -0.8318 | |
| 380 | E | A | 0.0000 | |
| 381 | A | A | 0.0000 | |
| 382 | G | A | 0.0000 | |
| 383 | K | A | -2.2425 | |
| 384 | S | A | -1.7759 | |
| 385 | C | A | -0.4471 | |
| 386 | G | A | -0.7738 | |
| 387 | A | A | -0.5851 | |
| 388 | G | A | -0.8323 | |
| 389 | S | A | -0.9766 | |
| 390 | V | A | -0.3595 | |
| 391 | M | A | 0.0000 | |
| 392 | Q | A | -1.7727 | |
| 393 | A | A | -1.1005 | |
| 394 | P | A | -1.4502 | |
| 395 | E | A | -2.7767 | |
| 396 | E | A | -1.6229 | |
| 397 | P | A | -1.5597 | |
| 398 | P | A | -1.1302 | |
| 399 | P | A | -1.2925 | |
| 400 | D | A | -2.3464 | |
| 401 | Q | A | -1.7673 | |
| 402 | V | A | 0.0000 | |
| 403 | F | A | -1.5144 | |
| 404 | R | A | -2.2885 | |
| 405 | M | A | -1.2101 | |
| 406 | F | A | 0.0000 | |
| 407 | P | A | -1.2706 | |
| 408 | D | A | -1.3953 | |
| 409 | I | A | 0.0000 | |
| 410 | C | A | 0.0000 | |
| 411 | A | A | -1.1953 | |
| 412 | S | A | -1.3719 | |
| 413 | H | A | -1.5302 | |
| 414 | Q | A | -2.1499 | |
| 415 | R | A | -2.2918 | |
| 416 | S | A | -0.8722 | |
| 417 | F | A | 0.5967 | |
| 418 | F | A | -0.9774 | |
| 419 | R | A | -2.7815 | |
| 420 | E | A | -3.1111 | |
| 421 | N | A | -2.3550 | |
| 422 | Q | A | -2.4201 | |
| 423 | Q | A | -1.9882 | |
| 424 | I | A | -0.5857 | |
| 425 | T | A | 0.1425 | |
| 426 | V | A | 0.0000 | |
| 427 | L | A | 0.2827 | |
| 428 | S | A | -0.2705 | |
| 429 | A | A | 0.0000 | |
| 430 | S | A | -0.1946 | |
| 431 | L | A | 1.0634 | |
| 432 | G | A | -0.2152 | |
| 433 | R | A | -1.6740 | |
| 434 | P | A | -0.9437 | |
| 435 | T | A | -0.7008 | |
| 436 | P | A | -0.6259 | |
| 437 | S | A | -0.3838 | |
| 438 | A | A | -0.0627 | |
| 439 | S | A | 0.0860 | |
| 440 | C | A | 0.6742 | |
| 441 | I | A | -0.0673 | |
| 442 | H | A | -1.0294 | |
| 443 | L | A | 0.0000 | |
| 444 | P | A | 0.0000 | |
| 445 | V | A | -0.9664 | |
| 446 | T | A | -0.9190 | |
| 447 | V | A | 0.0000 | |
| 448 | A | A | 0.0000 | |
| 449 | R | A | -1.8861 | |
| 450 | I | A | 0.0000 | |
| 451 | M | A | 0.0000 | |
| 452 | I | A | -1.0456 | |
| 453 | K | A | -2.2742 | |
| 454 | E | A | -1.5108 | |
| 455 | C | A | 0.0000 | |
| 456 | G | A | -0.0734 | |
| 457 | S | A | 0.4288 | |
| 458 | L | A | 1.9092 | |
| 459 | C | A | 1.1465 | |
| 460 | L | A | 0.0000 | |
| 461 | G | A | -0.2564 | |
| 462 | W | A | 0.0000 | |
| 463 | D | A | -0.6778 | |
| 464 | A | A | 0.0000 | |
| 465 | L | A | 0.0594 | |
| 466 | L | A | 0.8816 | |
| 467 | C | A | 0.7060 | |
| 468 | T | A | 0.2400 |
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 | -0.5894 | 2.7286 | View | CSV | PDB |
| 4.5 | -0.6672 | 2.7065 | View | CSV | PDB |
| 5.0 | -0.7627 | 2.6818 | View | CSV | PDB |
| 5.5 | -0.8609 | 2.665 | View | CSV | PDB |
| 6.0 | -0.9463 | 2.6772 | View | CSV | PDB |
| 6.5 | -1.0072 | 2.7031 | View | CSV | PDB |
| 7.0 | -1.0415 | 2.7438 | View | CSV | PDB |
| 7.5 | -1.0564 | 2.7938 | View | CSV | PDB |
| 8.0 | -1.0596 | 2.8478 | View | CSV | PDB |
| 8.5 | -1.0535 | 2.9032 | View | CSV | PDB |
| 9.0 | -1.0374 | 2.9588 | 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