| Chain sequence(s) |
A: MANFPKGFLFGTATSSYQIEGAVNEDGRTPSIWDTFSKTSGMTYNGDTGDIACDHYHRYKEDVVILKEIGVKAYRFSIAWPRIFPEKGNFNPKGIDFYKRLVEELLKNDIIPVATIYHWDLPQWAGDLGGWLNRDLIYWYSEYSQKLFKEIGNVVPMWITHNEPWCASILSYGIGEHAPGHKDYREALIAAHHILLSHGEAVKIFRDMNIKESQIGITLNLTPAYPASERDVDRLAAQYADGFSNRWFLDPIFKGNYPEDMIELYKEEIGKFDFIKSEDLGIISQPIDFLGINFYSRSIVKYSEKSMLKWIGVEGPGAKTDMGWEIRPESLYDLLKRLDKEYTRIPIYITENGAAFKDIITEDGKVHDQERIEYIKEHLKYANKFIKEGGNLKGYFLWSFLDNFEWAFGYSKRFGIVYVDYKTQKRILKDSALWYKEVINRASIVF
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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:42)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/91b9dc92a6e9061/tmp/folded.pdb (00:11:42)
[INFO] Main: Simulation completed successfully. (00:17:55)
|
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 | 0.2117 | |
| 2 | A | A | -0.5895 | |
| 3 | N | A | -1.7013 | |
| 4 | F | A | -1.4293 | |
| 5 | P | A | -1.7379 | |
| 6 | K | A | -2.1920 | |
| 7 | G | A | -1.4745 | |
| 8 | F | A | 0.0000 | |
| 9 | L | A | -0.3739 | |
| 10 | F | A | 0.0000 | |
| 11 | G | A | 0.0000 | |
| 12 | T | A | 0.0000 | |
| 13 | A | A | 0.0000 | |
| 14 | T | A | 0.0000 | |
| 15 | S | A | 0.0000 | |
| 16 | S | A | 0.0000 | |
| 17 | Y | A | 0.0000 | |
| 18 | Q | A | 0.0000 | |
| 19 | I | A | 0.0000 | |
| 20 | E | A | 0.0000 | |
| 21 | G | A | 0.0000 | |
| 22 | A | A | -0.4838 | |
| 23 | V | A | -0.4783 | |
| 24 | N | A | -2.0285 | |
| 25 | E | A | -2.4682 | |
| 26 | D | A | -2.2937 | |
| 27 | G | A | -1.9976 | |
| 28 | R | A | 0.0000 | |
| 29 | T | A | -1.0656 | |
| 30 | P | A | -0.4605 | |
| 31 | S | A | 0.0000 | |
| 32 | I | A | 0.0000 | |
| 33 | W | A | 0.0000 | |
| 34 | D | A | 0.0000 | |
| 35 | T | A | -0.7441 | |
| 36 | F | A | 0.0000 | |
| 37 | S | A | -0.7106 | |
| 38 | K | A | -1.8174 | |
| 39 | T | A | -0.9717 | |
| 40 | S | A | -0.7305 | |
| 41 | G | A | -0.4870 | |
| 42 | M | A | -0.3887 | |
| 43 | T | A | -0.1836 | |
| 44 | Y | A | 0.3305 | |
| 45 | N | A | -1.1743 | |
| 46 | G | A | -1.5907 | |
| 47 | D | A | -1.8386 | |
| 48 | T | A | -0.7848 | |
| 49 | G | A | 0.0000 | |
| 50 | D | A | 0.2699 | |
| 51 | I | A | 1.4725 | |
| 52 | A | A | 0.0000 | |
| 53 | C | A | 0.0000 | |
| 54 | D | A | -0.3203 | |
| 55 | H | A | 0.0000 | |
| 56 | Y | A | 0.0000 | |
| 57 | H | A | -1.7213 | |
| 58 | R | A | -2.4774 | |
| 59 | Y | A | 0.0000 | |
| 60 | K | A | -3.0454 | |
| 61 | E | A | -2.5342 | |
| 62 | D | A | 0.0000 | |
| 63 | V | A | 0.0000 | |
| 64 | V | A | -0.1196 | |
| 65 | I | A | -0.4554 | |
| 66 | L | A | 0.0000 | |
| 67 | K | A | -2.4131 | |
| 68 | E | A | -1.6837 | |
| 69 | I | A | 0.0000 | |
| 70 | G | A | -1.8557 | |
| 71 | V | A | 0.0000 | |
| 72 | K | A | -0.9325 | |
| 73 | A | A | 0.0000 | |
| 74 | Y | A | 0.0000 | |
| 75 | R | A | 0.0000 | |
| 76 | F | A | 0.0000 | |
| 77 | S | A | 0.0000 | |
| 78 | I | A | 0.0000 | |
| 79 | A | A | 0.0000 | |
| 80 | W | A | 0.0000 | |
| 81 | P | A | 0.0000 | |
| 82 | R | A | 0.0000 | |
| 83 | I | A | 0.0000 | |
| 84 | F | A | 0.0000 | |
| 85 | P | A | 0.0000 | |
| 86 | E | A | -3.1181 | |
| 87 | K | A | -3.0428 | |
| 88 | G | A | -2.4176 | |
| 89 | N | A | -2.2124 | |
| 90 | F | A | -1.3436 | |
| 91 | N | A | -1.5201 | |
| 92 | P | A | -1.6786 | |
| 93 | K | A | -2.7454 | |
| 94 | G | A | 0.0000 | |
| 95 | I | A | 0.0000 | |
| 96 | D | A | -3.1385 | |
| 97 | F | A | 0.0000 | |
| 98 | Y | A | 0.0000 | |
| 99 | K | A | -2.1628 | |
| 100 | R | A | -3.2888 | |
| 101 | L | A | 0.0000 | |
| 102 | V | A | 0.0000 | |
| 103 | E | A | -2.1707 | |
| 104 | E | A | -2.4980 | |
| 105 | L | A | 0.0000 | |
| 106 | L | A | -0.4821 | |
| 107 | K | A | -2.3716 | |
| 108 | N | A | -2.2052 | |
| 109 | D | A | -2.2997 | |
| 110 | I | A | 0.0000 | |
| 111 | I | A | 0.3647 | |
| 112 | P | A | 0.0000 | |
| 113 | V | A | 0.0000 | |
| 114 | A | A | 0.0000 | |
| 115 | T | A | 0.0000 | |
| 116 | I | A | 0.0000 | |
| 117 | Y | A | 0.0000 | |
| 118 | H | A | -0.1861 | |
| 119 | W | A | 0.0000 | |
| 120 | D | A | 0.0000 | |
| 121 | L | A | 0.0000 | |
| 122 | P | A | 0.0000 | |
| 123 | Q | A | -1.0939 | |
| 124 | W | A | -1.2612 | |
| 125 | A | A | 0.0000 | |
| 126 | G | A | -0.8361 | |
| 127 | D | A | -1.4892 | |
| 128 | L | A | -0.1832 | |
| 129 | G | A | -0.6373 | |
| 130 | G | A | 0.0000 | |
| 131 | W | A | 0.0000 | |
| 132 | L | A | -0.2267 | |
| 133 | N | A | -0.9381 | |
| 134 | R | A | -2.0330 | |
| 135 | D | A | -1.2507 | |
| 136 | L | A | 0.0000 | |
| 137 | I | A | 0.0000 | |
| 138 | Y | A | 0.2091 | |
| 139 | W | A | -0.7003 | |
| 140 | Y | A | 0.0000 | |
| 141 | S | A | -0.9919 | |
| 142 | E | A | -1.8715 | |
| 143 | Y | A | 0.0000 | |
| 144 | S | A | 0.0000 | |
| 145 | Q | A | -2.2636 | |
| 146 | K | A | -2.1288 | |
| 147 | L | A | 0.0000 | |
| 148 | F | A | 0.0000 | |
| 149 | K | A | -2.4436 | |
| 150 | E | A | -1.7804 | |
| 151 | I | A | 0.0000 | |
| 152 | G | A | 0.0000 | |
| 153 | N | A | -1.3940 | |
| 154 | V | A | 0.8555 | |
| 155 | V | A | 0.0000 | |
| 156 | P | A | -0.6915 | |
| 157 | M | A | 0.0000 | |
| 158 | W | A | 0.0000 | |
| 159 | I | A | 0.0000 | |
| 160 | T | A | 0.0000 | |
| 161 | H | A | 0.0000 | |
| 162 | N | A | 0.0000 | |
| 163 | E | A | -0.2658 | |
| 164 | P | A | 0.0000 | |
| 165 | W | A | 0.1991 | |
| 166 | C | A | 0.2130 | |
| 167 | A | A | 0.0000 | |
| 168 | S | A | 0.0000 | |
| 169 | I | A | 0.0000 | |
| 170 | L | A | 0.3973 | |
| 171 | S | A | 0.0000 | |
| 172 | Y | A | 0.0000 | |
| 173 | G | A | -1.1758 | |
| 174 | I | A | -0.0075 | |
| 175 | G | A | -1.3030 | |
| 176 | E | A | -1.5072 | |
| 177 | H | A | -0.8265 | |
| 178 | A | A | 0.0000 | |
| 179 | P | A | -0.7542 | |
| 180 | G | A | 0.0000 | |
| 181 | H | A | -1.6637 | |
| 182 | K | A | -2.7155 | |
| 183 | D | A | -2.8228 | |
| 184 | Y | A | -1.3335 | |
| 185 | R | A | -1.9074 | |
| 186 | E | A | -1.6911 | |
| 187 | A | A | 0.0000 | |
| 188 | L | A | 0.0000 | |
| 189 | I | A | -0.3390 | |
| 190 | A | A | 0.0000 | |
| 191 | A | A | 0.0000 | |
| 192 | H | A | 0.0000 | |
| 193 | H | A | 0.0000 | |
| 194 | I | A | 0.0000 | |
| 195 | L | A | 0.0000 | |
| 196 | L | A | -0.0356 | |
| 197 | S | A | 0.0000 | |
| 198 | H | A | 0.0000 | |
| 199 | G | A | 0.0000 | |
| 200 | E | A | -0.7060 | |
| 201 | A | A | 0.0000 | |
| 202 | V | A | 0.0000 | |
| 203 | K | A | -2.1888 | |
| 204 | I | A | -1.8233 | |
| 205 | F | A | 0.0000 | |
| 206 | R | A | -2.4822 | |
| 207 | D | A | -2.6136 | |
| 208 | M | A | -1.9430 | |
| 209 | N | A | -2.6200 | |
| 210 | I | A | -2.3523 | |
| 211 | K | A | -3.1742 | |
| 212 | E | A | -3.0573 | |
| 213 | S | A | -2.0388 | |
| 214 | Q | A | -1.3710 | |
| 215 | I | A | 0.0000 | |
| 216 | G | A | 0.0000 | |
| 217 | I | A | 0.0000 | |
| 218 | T | A | 0.0000 | |
| 219 | L | A | 0.0000 | |
| 220 | N | A | -0.4142 | |
| 221 | L | A | 0.0000 | |
| 222 | T | A | -0.1989 | |
| 223 | P | A | -0.3206 | |
| 224 | A | A | -0.2566 | |
| 225 | Y | A | -0.0754 | |
| 226 | P | A | -1.3044 | |
| 227 | A | A | -0.9103 | |
| 228 | S | A | -2.0862 | |
| 229 | E | A | -3.4671 | |
| 230 | R | A | -3.8462 | |
| 231 | D | A | -3.3261 | |
| 232 | V | A | -1.8362 | |
| 233 | D | A | 0.0000 | |
| 234 | R | A | -2.8691 | |
| 235 | L | A | -1.1605 | |
| 236 | A | A | 0.0000 | |
| 237 | A | A | 0.0000 | |
| 238 | Q | A | -0.8201 | |
| 239 | Y | A | -0.3688 | |
| 240 | A | A | 0.0000 | |
| 241 | D | A | -0.2721 | |
| 242 | G | A | 0.0000 | |
| 243 | F | A | 0.0582 | |
| 244 | S | A | -0.1602 | |
| 245 | N | A | 0.0000 | |
| 246 | R | A | -0.3037 | |
| 247 | W | A | 0.0000 | |
| 248 | F | A | 0.0000 | |
| 249 | L | A | 0.0000 | |
| 250 | D | A | -1.2166 | |
| 251 | P | A | 0.0000 | |
| 252 | I | A | 0.0000 | |
| 253 | F | A | -0.8076 | |
| 254 | K | A | -1.9585 | |
| 255 | G | A | -1.4048 | |
| 256 | N | A | -1.9173 | |
| 257 | Y | A | 0.0000 | |
| 258 | P | A | 0.0000 | |
| 259 | E | A | -2.4790 | |
| 260 | D | A | -1.8894 | |
| 261 | M | A | 0.0000 | |
| 262 | I | A | -2.0800 | |
| 263 | E | A | -3.4186 | |
| 264 | L | A | 0.0000 | |
| 265 | Y | A | 0.0000 | |
| 266 | K | A | -3.1174 | |
| 267 | E | A | -3.3389 | |
| 268 | E | A | -2.4705 | |
| 269 | I | A | -0.3677 | |
| 270 | G | A | -1.7576 | |
| 271 | K | A | -2.5960 | |
| 272 | F | A | -1.4838 | |
| 273 | D | A | -2.1402 | |
| 274 | F | A | -1.0571 | |
| 275 | I | A | -1.5209 | |
| 276 | K | A | -2.5949 | |
| 277 | S | A | -2.0473 | |
| 278 | E | A | -2.4557 | |
| 279 | D | A | -1.4942 | |
| 280 | L | A | 0.0000 | |
| 281 | G | A | -1.3829 | |
| 282 | I | A | -0.3855 | |
| 283 | I | A | 0.0000 | |
| 284 | S | A | -0.5094 | |
| 285 | Q | A | -0.5786 | |
| 286 | P | A | -0.6530 | |
| 287 | I | A | 0.0000 | |
| 288 | D | A | -0.8080 | |
| 289 | F | A | 0.0000 | |
| 290 | L | A | 0.0000 | |
| 291 | G | A | 0.0000 | |
| 292 | I | A | 0.0000 | |
| 293 | N | A | 0.0000 | |
| 294 | F | A | 0.0000 | |
| 295 | Y | A | 0.0443 | |
| 296 | S | A | -0.2548 | |
| 297 | R | A | -0.3768 | |
| 298 | S | A | -0.1957 | |
| 299 | I | A | 0.0670 | |
| 300 | V | A | 0.0000 | |
| 301 | K | A | -0.4537 | |
| 302 | Y | A | -1.0378 | |
| 303 | S | A | -1.1763 | |
| 304 | E | A | -2.4262 | |
| 305 | K | A | -2.4176 | |
| 306 | S | A | -1.0847 | |
| 307 | M | A | -0.7729 | |
| 308 | L | A | 0.0000 | |
| 309 | K | A | -0.8528 | |
| 310 | W | A | -0.1590 | |
| 311 | I | A | 0.5685 | |
| 312 | G | A | 0.1342 | |
| 313 | V | A | 0.0691 | |
| 314 | E | A | -1.4425 | |
| 315 | G | A | 0.0000 | |
| 316 | P | A | -0.7491 | |
| 317 | G | A | -0.6726 | |
| 318 | A | A | -0.4849 | |
| 319 | K | A | -0.9480 | |
| 320 | T | A | 0.0000 | |
| 321 | D | A | -0.9436 | |
| 322 | M | A | -0.3268 | |
| 323 | G | A | -0.5795 | |
| 324 | W | A | -0.5302 | |
| 325 | E | A | 0.0000 | |
| 326 | I | A | -0.4103 | |
| 327 | R | A | -1.1292 | |
| 328 | P | A | 0.0000 | |
| 329 | E | A | -1.5051 | |
| 330 | S | A | 0.0000 | |
| 331 | L | A | 0.0000 | |
| 332 | Y | A | -0.9673 | |
| 333 | D | A | -1.6212 | |
| 334 | L | A | 0.0000 | |
| 335 | L | A | 0.0000 | |
| 336 | K | A | -2.1470 | |
| 337 | R | A | -2.3126 | |
| 338 | L | A | 0.0000 | |
| 339 | D | A | -2.9989 | |
| 340 | K | A | -3.3825 | |
| 341 | E | A | -2.9514 | |
| 342 | Y | A | 0.0000 | |
| 343 | T | A | -1.9252 | |
| 344 | R | A | -2.4130 | |
| 345 | I | A | -0.9514 | |
| 346 | P | A | -0.9715 | |
| 347 | I | A | 0.0000 | |
| 348 | Y | A | 0.0000 | |
| 349 | I | A | 0.0000 | |
| 350 | T | A | 0.0000 | |
| 351 | E | A | 0.0000 | |
| 352 | N | A | 0.0000 | |
| 353 | G | A | 0.0000 | |
| 354 | A | A | 0.0000 | |
| 355 | A | A | 0.0000 | |
| 356 | F | A | -1.2689 | |
| 357 | K | A | -1.5839 | |
| 358 | D | A | -0.5927 | |
| 359 | I | A | 1.5418 | |
| 360 | I | A | 0.2041 | |
| 361 | T | A | -1.3629 | |
| 362 | E | A | -2.9193 | |
| 363 | D | A | -3.1504 | |
| 364 | G | A | -2.2029 | |
| 365 | K | A | -2.2600 | |
| 366 | V | A | 0.0000 | |
| 367 | H | A | -1.5560 | |
| 368 | D | A | 0.0000 | |
| 369 | Q | A | -2.7624 | |
| 370 | E | A | -3.3398 | |
| 371 | R | A | 0.0000 | |
| 372 | I | A | 0.0000 | |
| 373 | E | A | -3.4039 | |
| 374 | Y | A | 0.0000 | |
| 375 | I | A | 0.0000 | |
| 376 | K | A | -2.4441 | |
| 377 | E | A | -2.3267 | |
| 378 | H | A | 0.0000 | |
| 379 | L | A | 0.0000 | |
| 380 | K | A | -1.1699 | |
| 381 | Y | A | -1.1112 | |
| 382 | A | A | 0.0000 | |
| 383 | N | A | 0.0000 | |
| 384 | K | A | -1.7375 | |
| 385 | F | A | 0.0000 | |
| 386 | I | A | -2.1255 | |
| 387 | K | A | -3.0582 | |
| 388 | E | A | -3.0479 | |
| 389 | G | A | -2.1081 | |
| 390 | G | A | -2.1263 | |
| 391 | N | A | -1.6106 | |
| 392 | L | A | 0.0000 | |
| 393 | K | A | -1.2433 | |
| 394 | G | A | 0.0000 | |
| 395 | Y | A | 0.0000 | |
| 396 | F | A | 0.0000 | |
| 397 | L | A | 0.0000 | |
| 398 | W | A | 0.0000 | |
| 399 | S | A | 0.0000 | |
| 400 | F | A | 0.0000 | |
| 401 | L | A | 0.0000 | |
| 402 | D | A | 0.0000 | |
| 403 | N | A | 0.0000 | |
| 404 | F | A | 0.0000 | |
| 405 | E | A | -0.0181 | |
| 406 | W | A | 0.2085 | |
| 407 | A | A | 0.2024 | |
| 408 | F | A | 0.4936 | |
| 409 | G | A | 0.0000 | |
| 410 | Y | A | -0.4399 | |
| 411 | S | A | -0.4230 | |
| 412 | K | A | -0.7020 | |
| 413 | R | A | -0.7649 | |
| 414 | F | A | 0.0000 | |
| 415 | G | A | 0.0000 | |
| 416 | I | A | 0.0000 | |
| 417 | V | A | 0.0000 | |
| 418 | Y | A | 0.0000 | |
| 419 | V | A | 0.0000 | |
| 420 | D | A | -1.7491 | |
| 421 | Y | A | -1.3231 | |
| 422 | K | A | -1.9858 | |
| 423 | T | A | -1.6847 | |
| 424 | Q | A | -2.0643 | |
| 425 | K | A | -2.4197 | |
| 426 | R | A | -1.3009 | |
| 427 | I | A | -0.4575 | |
| 428 | L | A | 0.1641 | |
| 429 | K | A | 0.0000 | |
| 430 | D | A | -1.0442 | |
| 431 | S | A | 0.0000 | |
| 432 | A | A | 0.0000 | |
| 433 | L | A | -0.1598 | |
| 434 | W | A | -0.5461 | |
| 435 | Y | A | 0.0000 | |
| 436 | K | A | -2.1530 | |
| 437 | E | A | -2.3693 | |
| 438 | V | A | -1.5102 | |
| 439 | I | A | 0.0000 | |
| 440 | N | A | -1.2075 | |
| 441 | R | A | -1.5752 | |
| 442 | A | A | -0.9979 | |
| 443 | S | A | -0.1171 | |
| 444 | I | A | 1.9783 | |
| 445 | V | A | 2.8823 | |
| 446 | F | A | 2.8110 |
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 | -0.7201 | 4.6879 | View | CSV | PDB |
| 4.5 | -0.7857 | 4.6879 | View | CSV | PDB |
| 5.0 | -0.8673 | 4.6879 | View | CSV | PDB |
| 5.5 | -0.9485 | 4.6879 | View | CSV | PDB |
| 6.0 | -1.0099 | 4.6879 | View | CSV | PDB |
| 6.5 | -1.0358 | 4.6879 | View | CSV | PDB |
| 7.0 | -1.0242 | 4.6879 | View | CSV | PDB |
| 7.5 | -0.9861 | 4.6879 | View | CSV | PDB |
| 8.0 | -0.9333 | 4.6879 | View | CSV | PDB |
| 8.5 | -0.8712 | 4.6879 | View | CSV | PDB |
| 9.0 | -0.8014 | 4.6879 | 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