| Chain sequence(s) | MMLSTEGREGFVVKVRGLPWSCSAEEVMRFFSDCKIQNGTSGVRFIYTREGRPSGEAFVELESEDEVKLALKKDRETMGHRYVEVFKSNSVEMDWVLKHTGPNSPDTANDGFVRLRGLPFGCSKEEIVQFFSGLEIVPNGMTLPVDFQGRSTGEAFVQFASQEIAEKALKKHKERIGHRYIEIFKSSRAEVRTHYDPPRKLMTMQRPGPYDRPGAGRGYNSIGRGAGFERMRRGAYGGGYGGYDDYGGYNDGYGFGSDRFGRDLNYCFSGMSDHRYGDGGSSFQSTTGHCVHMRGLPYRATENDIYNFFSPLNPMRVHIEIGPDGRVTGEADVEFATHEDAVAAMAKDKANMQHRYVELFLNSTAGTSGGAYDHSYVELFLNSTAGASGGAYGSQMMGGMGLSNQSSYGGPASQQLSAGYGGGYGGQSSMSGYDQVLQENSSDYQSNLA input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| 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 partially or entirely disordered. Average 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 (00:14:14)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f89c9179dd08dc/tmp/folded.pdb (00:14:14)
[INFO] Main: Simulation completed successfully. (00:21:15)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 1.9272 | |
| 2 | M | A | 2.2478 | |
| 3 | L | A | 1.9554 | |
| 4 | S | A | 0.2585 | |
| 5 | T | A | -0.9261 | |
| 6 | E | A | -2.6527 | |
| 7 | G | A | -2.8281 | |
| 8 | R | A | -3.4348 | |
| 9 | E | A | -3.2666 | |
| 10 | G | A | -2.1736 | |
| 11 | F | A | -2.1851 | |
| 12 | V | A | 0.0000 | |
| 13 | V | A | 0.0000 | |
| 14 | K | A | -1.5696 | |
| 15 | V | A | 0.0000 | |
| 16 | R | A | -2.0224 | |
| 17 | G | A | -1.1254 | |
| 18 | L | A | 0.0000 | |
| 19 | P | A | -0.2050 | |
| 20 | W | A | 0.7653 | |
| 21 | S | A | 0.2605 | |
| 22 | C | A | -0.1438 | |
| 23 | S | A | -0.7697 | |
| 24 | A | A | -1.2950 | |
| 25 | E | A | -2.0735 | |
| 26 | E | A | -2.0569 | |
| 27 | V | A | 0.0000 | |
| 28 | M | A | -1.8374 | |
| 29 | R | A | -2.6341 | |
| 30 | F | A | -1.5767 | |
| 31 | F | A | 0.0000 | |
| 32 | S | A | -2.0208 | |
| 33 | D | A | -2.3299 | |
| 34 | C | A | 0.0000 | |
| 35 | K | A | -3.0200 | |
| 36 | I | A | -2.0546 | |
| 37 | Q | A | -2.3118 | |
| 38 | N | A | -2.1673 | |
| 39 | G | A | -1.6010 | |
| 40 | T | A | -1.1450 | |
| 41 | S | A | -1.0879 | |
| 42 | G | A | 0.0000 | |
| 43 | V | A | 0.0000 | |
| 44 | R | A | -1.2780 | |
| 45 | F | A | -0.4028 | |
| 46 | I | A | 0.0000 | |
| 47 | Y | A | -1.2468 | |
| 48 | T | A | -2.1088 | |
| 49 | R | A | -3.2308 | |
| 50 | E | A | -3.4455 | |
| 51 | G | A | -2.5969 | |
| 52 | R | A | -2.1701 | |
| 53 | P | A | -0.7984 | |
| 54 | S | A | -0.8453 | |
| 55 | G | A | 0.0000 | |
| 56 | E | A | -1.0871 | |
| 57 | A | A | 0.0000 | |
| 58 | F | A | 0.0000 | |
| 59 | V | A | 0.0000 | |
| 60 | E | A | -1.7940 | |
| 61 | L | A | 0.0000 | |
| 62 | E | A | -3.2593 | |
| 63 | S | A | -2.8476 | |
| 64 | E | A | -3.6650 | |
| 65 | D | A | -3.4923 | |
| 66 | E | A | 0.0000 | |
| 67 | V | A | 0.0000 | |
| 68 | K | A | -3.0321 | |
| 69 | L | A | -2.1228 | |
| 70 | A | A | 0.0000 | |
| 71 | L | A | -1.9126 | |
| 72 | K | A | -2.6591 | |
| 73 | K | A | -2.6780 | |
| 74 | D | A | -3.1734 | |
| 75 | R | A | -3.4237 | |
| 76 | E | A | -2.6538 | |
| 77 | T | A | -1.5542 | |
| 78 | M | A | -1.0555 | |
| 79 | G | A | -1.1663 | |
| 80 | H | A | -1.4881 | |
| 81 | R | A | -1.7304 | |
| 82 | Y | A | -1.5087 | |
| 83 | V | A | 0.0000 | |
| 84 | E | A | -2.0042 | |
| 85 | V | A | 0.0000 | |
| 86 | F | A | -0.6829 | |
| 87 | K | A | -1.9271 | |
| 88 | S | A | -1.4214 | |
| 89 | N | A | -1.9273 | |
| 90 | S | A | -1.2079 | |
| 91 | V | A | -0.1181 | |
| 92 | E | A | -1.2902 | |
| 93 | M | A | -1.1529 | |
| 94 | D | A | -1.2620 | |
| 95 | W | A | -0.5411 | |
| 96 | V | A | -0.5820 | |
| 97 | L | A | -1.3327 | |
| 98 | K | A | -2.4947 | |
| 99 | H | A | -2.0408 | |
| 100 | T | A | -1.5718 | |
| 101 | G | A | -1.6301 | |
| 102 | P | A | -2.1903 | |
| 103 | N | A | -2.2384 | |
| 104 | S | A | -2.0887 | |
| 105 | P | A | -1.9654 | |
| 106 | D | A | -2.7141 | |
| 107 | T | A | -2.2261 | |
| 108 | A | A | -1.9297 | |
| 109 | N | A | -2.4633 | |
| 110 | D | A | -1.8335 | |
| 111 | G | A | 0.0000 | |
| 112 | F | A | 0.0000 | |
| 113 | V | A | 0.0000 | |
| 114 | R | A | 0.0000 | |
| 115 | L | A | 0.0000 | |
| 116 | R | A | -1.3841 | |
| 117 | G | A | -0.7688 | |
| 118 | L | A | 0.0000 | |
| 119 | P | A | -0.0157 | |
| 120 | F | A | 1.1625 | |
| 121 | G | A | -0.0043 | |
| 122 | C | A | 0.0000 | |
| 123 | S | A | -1.2378 | |
| 124 | K | A | -1.8608 | |
| 125 | E | A | -2.7606 | |
| 126 | E | A | -2.5756 | |
| 127 | I | A | 0.0000 | |
| 128 | V | A | -1.1312 | |
| 129 | Q | A | -1.9003 | |
| 130 | F | A | 0.0000 | |
| 131 | F | A | 0.0000 | |
| 132 | S | A | -0.9452 | |
| 133 | G | A | -1.0330 | |
| 134 | L | A | -1.2197 | |
| 135 | E | A | -1.5088 | |
| 136 | I | A | -0.4891 | |
| 137 | V | A | -0.3169 | |
| 138 | P | A | -0.6960 | |
| 139 | N | A | -1.1977 | |
| 140 | G | A | 0.0000 | |
| 141 | M | A | -0.1513 | |
| 142 | T | A | 0.2538 | |
| 143 | L | A | 0.7591 | |
| 144 | P | A | 0.0000 | |
| 145 | V | A | 1.2246 | |
| 146 | D | A | 0.2345 | |
| 147 | F | A | 1.0343 | |
| 148 | Q | A | -0.8621 | |
| 149 | G | A | -0.8874 | |
| 150 | R | A | -1.2943 | |
| 151 | S | A | 0.1685 | |
| 152 | T | A | 0.3123 | |
| 153 | G | A | 0.0000 | |
| 154 | E | A | -0.2282 | |
| 155 | A | A | 0.0000 | |
| 156 | F | A | 0.0000 | |
| 157 | V | A | 0.0000 | |
| 158 | Q | A | -0.8602 | |
| 159 | F | A | 0.0000 | |
| 160 | A | A | -0.7586 | |
| 161 | S | A | -1.6146 | |
| 162 | Q | A | -2.6422 | |
| 163 | E | A | -3.0185 | |
| 164 | I | A | -2.2135 | |
| 165 | A | A | 0.0000 | |
| 166 | E | A | -3.2323 | |
| 167 | K | A | -3.0704 | |
| 168 | A | A | 0.0000 | |
| 169 | L | A | -2.1808 | |
| 170 | K | A | -2.9898 | |
| 171 | K | A | -2.9103 | |
| 172 | H | A | -2.4111 | |
| 173 | K | A | -2.6522 | |
| 174 | E | A | -3.3116 | |
| 175 | R | A | -3.1322 | |
| 176 | I | A | 0.0000 | |
| 177 | G | A | -1.8869 | |
| 178 | H | A | -1.8395 | |
| 179 | R | A | -1.8927 | |
| 180 | Y | A | -1.4117 | |
| 181 | I | A | 0.0000 | |
| 182 | E | A | -1.4758 | |
| 183 | I | A | 0.0000 | |
| 184 | F | A | -0.8514 | |
| 185 | K | A | -1.8439 | |
| 186 | S | A | 0.0000 | |
| 187 | S | A | 0.0000 | |
| 188 | R | A | -2.7145 | |
| 189 | A | A | -1.8027 | |
| 190 | E | A | -1.7309 | |
| 191 | V | A | -1.2717 | |
| 192 | R | A | -2.1286 | |
| 193 | T | A | -1.2794 | |
| 194 | H | A | -0.5122 | |
| 195 | Y | A | 0.1389 | |
| 196 | D | A | -1.5242 | |
| 197 | P | A | -0.8312 | |
| 198 | P | A | -1.4573 | |
| 199 | R | A | -2.5209 | |
| 200 | K | A | -1.5816 | |
| 201 | L | A | 0.7659 | |
| 202 | M | A | 1.0042 | |
| 203 | T | A | 0.4255 | |
| 204 | M | A | 0.4192 | |
| 205 | Q | A | -1.3812 | |
| 206 | R | A | -2.4997 | |
| 207 | P | A | -2.0686 | |
| 208 | G | A | -1.4632 | |
| 209 | P | A | -0.7716 | |
| 210 | Y | A | -0.3268 | |
| 211 | D | A | -2.6011 | |
| 212 | R | A | -2.6541 | |
| 213 | P | A | -1.7324 | |
| 214 | G | A | -1.7280 | |
| 215 | A | A | -1.1794 | |
| 216 | G | A | -1.4996 | |
| 217 | R | A | -2.1624 | |
| 218 | G | A | -1.1297 | |
| 219 | Y | A | -0.0941 | |
| 220 | N | A | -0.5899 | |
| 221 | S | A | 0.3394 | |
| 222 | I | A | 1.0430 | |
| 223 | G | A | -0.4674 | |
| 224 | R | A | -1.8210 | |
| 225 | G | A | -1.5364 | |
| 226 | A | A | -0.3927 | |
| 227 | G | A | 0.0180 | |
| 228 | F | A | 0.3649 | |
| 229 | E | A | -1.6550 | |
| 230 | R | A | -2.2250 | |
| 231 | M | A | -1.7128 | |
| 232 | R | A | -2.6296 | |
| 233 | R | A | -2.7415 | |
| 234 | G | A | -1.4921 | |
| 235 | A | A | -0.1742 | |
| 236 | Y | A | 0.8804 | |
| 237 | G | A | -0.0308 | |
| 238 | G | A | -0.3635 | |
| 239 | G | A | -0.2449 | |
| 240 | Y | A | 0.6701 | |
| 241 | G | A | 0.0874 | |
| 242 | G | A | -0.1661 | |
| 243 | Y | A | -0.2647 | |
| 244 | D | A | -1.9097 | |
| 245 | D | A | -1.9227 | |
| 246 | Y | A | -0.3057 | |
| 247 | G | A | -0.1380 | |
| 248 | G | A | -0.0864 | |
| 249 | Y | A | -0.0569 | |
| 250 | N | A | -1.6670 | |
| 251 | D | A | -2.0863 | |
| 252 | G | A | -1.0950 | |
| 253 | Y | A | 0.7956 | |
| 254 | G | A | 0.6718 | |
| 255 | F | A | 1.5121 | |
| 256 | G | A | -0.2023 | |
| 257 | S | A | -1.0649 | |
| 258 | D | A | -2.1939 | |
| 259 | R | A | -2.2098 | |
| 260 | F | A | -0.0724 | |
| 261 | G | A | -1.4972 | |
| 262 | R | A | -2.4713 | |
| 263 | D | A | -2.1907 | |
| 264 | L | A | -0.0853 | |
| 265 | N | A | 0.3592 | |
| 266 | Y | A | 2.0432 | |
| 267 | C | A | 2.0695 | |
| 268 | F | A | 2.4375 | |
| 269 | S | A | 1.1082 | |
| 270 | G | A | 0.4754 | |
| 271 | M | A | 0.4192 | |
| 272 | S | A | -1.1711 | |
| 273 | D | A | -2.5470 | |
| 274 | H | A | -2.6454 | |
| 275 | R | A | -2.6975 | |
| 276 | Y | A | -0.8080 | |
| 277 | G | A | -1.6582 | |
| 278 | D | A | -2.5031 | |
| 279 | G | A | -1.5520 | |
| 280 | G | A | -1.1996 | |
| 281 | S | A | -0.8482 | |
| 282 | S | A | -0.9107 | |
| 283 | F | A | -0.7317 | |
| 284 | Q | A | -1.2700 | |
| 285 | S | A | -1.0284 | |
| 286 | T | A | -0.5752 | |
| 287 | T | A | -0.4214 | |
| 288 | G | A | -1.0084 | |
| 289 | H | A | -0.7735 | |
| 290 | C | A | 0.0000 | |
| 291 | V | A | 0.0000 | |
| 292 | H | A | -0.3438 | |
| 293 | M | A | 0.0000 | |
| 294 | R | A | -1.3251 | |
| 295 | G | A | -0.8565 | |
| 296 | L | A | 0.0000 | |
| 297 | P | A | 0.0000 | |
| 298 | Y | A | -0.1213 | |
| 299 | R | A | -1.6696 | |
| 300 | A | A | -1.5263 | |
| 301 | T | A | -1.9131 | |
| 302 | E | A | -2.7736 | |
| 303 | N | A | -2.6221 | |
| 304 | D | A | -2.6105 | |
| 305 | I | A | 0.0000 | |
| 306 | Y | A | -1.3944 | |
| 307 | N | A | -1.9941 | |
| 308 | F | A | -1.0539 | |
| 309 | F | A | 0.0000 | |
| 310 | S | A | -0.8554 | |
| 311 | P | A | -0.7028 | |
| 312 | L | A | -0.6006 | |
| 313 | N | A | -1.2193 | |
| 314 | P | A | 0.0000 | |
| 315 | M | A | 0.3332 | |
| 316 | R | A | -0.8004 | |
| 317 | V | A | -0.6937 | |
| 318 | H | A | -0.5530 | |
| 319 | I | A | 0.0224 | |
| 320 | E | A | 0.0044 | |
| 321 | I | A | 0.4579 | |
| 322 | G | A | -0.7832 | |
| 323 | P | A | -1.3081 | |
| 324 | D | A | -2.3832 | |
| 325 | G | A | -1.7749 | |
| 326 | R | A | -2.0049 | |
| 327 | V | A | -0.3243 | |
| 328 | T | A | -0.2353 | |
| 329 | G | A | 0.0000 | |
| 330 | E | A | -0.4869 | |
| 331 | A | A | 0.0000 | |
| 332 | D | A | -0.6404 | |
| 333 | V | A | 0.0000 | |
| 334 | E | A | 0.0000 | |
| 335 | F | A | 0.0000 | |
| 336 | A | A | -0.5151 | |
| 337 | T | A | -0.7386 | |
| 338 | H | A | -1.2253 | |
| 339 | E | A | -1.8242 | |
| 340 | D | A | -1.2528 | |
| 341 | A | A | 0.0000 | |
| 342 | V | A | 0.0562 | |
| 343 | A | A | -0.2352 | |
| 344 | A | A | 0.0000 | |
| 345 | M | A | 0.0255 | |
| 346 | A | A | -0.2116 | |
| 347 | K | A | -1.0503 | |
| 348 | D | A | -1.4864 | |
| 349 | K | A | -2.3003 | |
| 350 | A | A | -1.6095 | |
| 351 | N | A | -2.1752 | |
| 352 | M | A | 0.0000 | |
| 353 | Q | A | -2.3744 | |
| 354 | H | A | -2.0554 | |
| 355 | R | A | -1.7182 | |
| 356 | Y | A | -1.0543 | |
| 357 | V | A | 0.0000 | |
| 358 | E | A | -1.4452 | |
| 359 | L | A | 0.0000 | |
| 360 | F | A | 0.6089 | |
| 361 | L | A | 0.6400 | |
| 362 | N | A | -0.8594 | |
| 363 | S | A | -0.8571 | |
| 364 | T | A | -0.9432 | |
| 365 | A | A | -0.5501 | |
| 366 | G | A | -0.6243 | |
| 367 | T | A | -0.6017 | |
| 368 | S | A | -0.7464 | |
| 369 | G | A | -0.8608 | |
| 370 | G | A | -0.6354 | |
| 371 | A | A | -0.0130 | |
| 372 | Y | A | -0.0293 | |
| 373 | D | A | -1.4710 | |
| 374 | H | A | -1.2411 | |
| 375 | S | A | -0.1566 | |
| 376 | Y | A | 1.3776 | |
| 377 | V | A | 2.0438 | |
| 378 | E | A | 0.8386 | |
| 379 | L | A | 2.5451 | |
| 380 | F | A | 2.7460 | |
| 381 | L | A | 1.9905 | |
| 382 | N | A | 0.1442 | |
| 383 | S | A | -0.1999 | |
| 384 | T | A | -0.4158 | |
| 385 | A | A | -0.3941 | |
| 386 | G | A | -0.4952 | |
| 387 | A | A | -0.3519 | |
| 388 | S | A | -0.6112 | |
| 389 | G | A | -0.8182 | |
| 390 | G | A | -0.4909 | |
| 391 | A | A | 0.2720 | |
| 392 | Y | A | 0.9841 | |
| 393 | G | A | -0.1839 | |
| 394 | S | A | -0.5820 | |
| 395 | Q | A | -0.5856 | |
| 396 | M | A | 0.7400 | |
| 397 | M | A | 0.9598 | |
| 398 | G | A | 0.1610 | |
| 399 | G | A | -0.1085 | |
| 400 | M | A | 0.8254 | |
| 401 | G | A | 0.6797 | |
| 402 | L | A | 1.2168 | |
| 403 | S | A | -0.4935 | |
| 404 | N | A | -1.7907 | |
| 405 | Q | A | -2.0988 | |
| 406 | S | A | -1.0707 | |
| 407 | S | A | -0.2470 | |
| 408 | Y | A | 0.7930 | |
| 409 | G | A | -0.0185 | |
| 410 | G | A | -0.5048 | |
| 411 | P | A | -0.5949 | |
| 412 | A | A | -0.5204 | |
| 413 | S | A | -1.0704 | |
| 414 | Q | A | -1.6343 | |
| 415 | Q | A | -1.2138 | |
| 416 | L | A | 0.6177 | |
| 417 | S | A | 0.2704 | |
| 418 | A | A | 0.3290 | |
| 419 | G | A | 0.0502 | |
| 420 | Y | A | 0.7865 | |
| 421 | G | A | -0.2424 | |
| 422 | G | A | -0.3820 | |
| 423 | G | A | -0.2372 | |
| 424 | Y | A | 0.6746 | |
| 425 | G | A | -0.3754 | |
| 426 | G | A | -1.1453 | |
| 427 | Q | A | -1.7114 | |
| 428 | S | A | -0.8919 | |
| 429 | S | A | -0.2177 | |
| 430 | M | A | 0.7033 | |
| 431 | S | A | 0.2988 | |
| 432 | G | A | -0.0933 | |
| 433 | Y | A | -0.2129 | |
| 434 | D | A | -1.3494 | |
| 435 | Q | A | -0.5968 | |
| 436 | V | A | 1.3096 | |
| 437 | L | A | 1.1552 | |
| 438 | Q | A | -1.2079 | |
| 439 | E | A | -2.7374 | |
| 440 | N | A | -2.5872 | |
| 441 | S | A | -1.6912 | |
| 442 | S | A | -1.1957 | |
| 443 | D | A | -1.5701 | |
| 444 | Y | A | -0.4374 | |
| 445 | Q | A | -1.3953 | |
| 446 | S | A | -1.0094 | |
| 447 | N | A | -0.7424 | |
| 448 | L | A | 0.9140 | |
| 449 | A | A | 0.5624 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.6399 | 5.5559 | View | CSV | PDB |
| 4.5 | -0.7171 | 5.48 | View | CSV | PDB |
| 5.0 | -0.8109 | 5.3716 | View | CSV | PDB |
| 5.5 | -0.905 | 5.2488 | View | CSV | PDB |
| 6.0 | -0.9841 | 5.1307 | View | CSV | PDB |
| 6.5 | -1.0384 | 5.0367 | View | CSV | PDB |
| 7.0 | -1.0684 | 5.0235 | View | CSV | PDB |
| 7.5 | -1.0825 | 5.0234 | View | CSV | PDB |
| 8.0 | -1.0874 | 5.0232 | View | CSV | PDB |
| 8.5 | -1.0838 | 5.0225 | View | CSV | PDB |
| 9.0 | -1.0701 | 5.0204 | 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