| Chain sequence(s) |
A: MARVSSLLSFCLTLLILFHGYAAQQGQQGQQFPNECQLDQLNALEPSHVLKSEAGRIEVWDHHAPQLRCSGVSFARYIIESKGLYLPSFFNTAKLSFVAKGRGLMGKVIPGCAETFQDSSEFQPRFEGQGQSQRFRDMHQKVEHIRSGDTIATTPGVAQWFYNDGQEPLVIVSVFDLASHQNQLDRNPRPFYLAGNNPQGQVWLQGREQQPQKNIFNGFGPEVIAQALKIDLQTAQQLQNQDDNRGNIVRVQGPFGVIRPPLRGQRPQEEEEEEGRHGRHGNGLEETICSARCTDNLDDPSRADVYKPQLGYISTLNSYDLPILRFIRLSALRGSIRQNAMVLPQWNANANAILYVTDGEAQIQIVNDNGNRVFDGQVSQGQLIAVPQGFSVVKRATSNRFQWVEFKTNANAQINTLAGRTSVLRGLPLEVITNGFQISPEEARRVKFNTLETTLTHSSGPASYGRPRVAAA
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 (00:06:15)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/7a6e6884a2f1ca0/tmp/folded.pdb (00:06:15)
[INFO] Main: Simulation completed successfully. (00:09:23)
|
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 | 0.9688 | |
| 2 | A | A | 0.2603 | |
| 3 | R | A | -0.3150 | |
| 4 | V | A | 1.7989 | |
| 5 | S | A | 1.3603 | |
| 6 | S | A | 1.3797 | |
| 7 | L | A | 3.1862 | |
| 8 | L | A | 3.3503 | |
| 9 | S | A | 2.7998 | |
| 10 | F | A | 3.8407 | |
| 11 | C | A | 3.6009 | |
| 12 | L | A | 4.1270 | |
| 13 | T | A | 3.1465 | |
| 14 | L | A | 3.3197 | |
| 15 | L | A | 3.6956 | |
| 16 | I | A | 3.8977 | |
| 17 | L | A | 3.1696 | |
| 18 | F | A | 3.2760 | |
| 19 | H | A | 1.1649 | |
| 20 | G | A | 1.0417 | |
| 21 | Y | A | 1.4162 | |
| 22 | A | A | 0.0558 | |
| 23 | A | A | -0.8189 | |
| 24 | Q | A | -1.8788 | |
| 25 | Q | A | -2.4060 | |
| 26 | G | A | -2.1574 | |
| 27 | Q | A | -3.1878 | |
| 28 | Q | A | -3.1760 | |
| 29 | G | A | -2.3764 | |
| 30 | Q | A | -2.1034 | |
| 31 | Q | A | -1.6811 | |
| 32 | F | A | 0.3341 | |
| 33 | P | A | -0.6184 | |
| 34 | N | A | -1.4371 | |
| 35 | E | A | -0.8131 | |
| 36 | C | A | -0.9590 | |
| 37 | Q | A | -2.4912 | |
| 38 | L | A | 0.0000 | |
| 39 | D | A | -3.4931 | |
| 40 | Q | A | -3.1641 | |
| 41 | L | A | 0.0000 | |
| 42 | N | A | -2.0676 | |
| 43 | A | A | -1.1787 | |
| 44 | L | A | -1.2101 | |
| 45 | E | A | -2.2298 | |
| 46 | P | A | -1.0314 | |
| 47 | S | A | -0.6389 | |
| 48 | H | A | -0.2262 | |
| 49 | V | A | 0.2206 | |
| 50 | L | A | 0.0000 | |
| 51 | K | A | -2.3526 | |
| 52 | S | A | 0.0000 | |
| 53 | E | A | -2.2778 | |
| 54 | A | A | 0.0000 | |
| 55 | G | A | -1.7004 | |
| 56 | R | A | -1.6087 | |
| 57 | I | A | 0.0000 | |
| 58 | E | A | 0.0000 | |
| 59 | V | A | 0.0000 | |
| 60 | W | A | 0.0000 | |
| 61 | D | A | -1.3029 | |
| 62 | H | A | 0.0000 | |
| 63 | H | A | -1.6360 | |
| 64 | A | A | -0.9735 | |
| 65 | P | A | -0.9113 | |
| 66 | Q | A | 0.0000 | |
| 67 | L | A | 0.0000 | |
| 68 | R | A | -0.8238 | |
| 69 | C | A | 0.0000 | |
| 70 | S | A | 0.0000 | |
| 71 | G | A | 0.0000 | |
| 72 | V | A | 0.0000 | |
| 73 | S | A | 0.0000 | |
| 74 | F | A | 0.0000 | |
| 75 | A | A | 0.0000 | |
| 76 | R | A | -0.1671 | |
| 77 | Y | A | 0.0000 | |
| 78 | I | A | -0.6364 | |
| 79 | I | A | 0.0000 | |
| 80 | E | A | -2.2902 | |
| 81 | S | A | -2.1887 | |
| 82 | K | A | -2.0172 | |
| 83 | G | A | 0.0000 | |
| 84 | L | A | -0.3783 | |
| 85 | Y | A | 0.0000 | |
| 86 | L | A | 0.3291 | |
| 87 | P | A | 0.5687 | |
| 88 | S | A | 0.0000 | |
| 89 | F | A | 0.7717 | |
| 90 | F | A | 0.3292 | |
| 91 | N | A | 0.0000 | |
| 92 | T | A | 0.0000 | |
| 93 | A | A | 0.0000 | |
| 94 | K | A | 0.0000 | |
| 95 | L | A | 0.0000 | |
| 96 | S | A | 0.0000 | |
| 97 | F | A | 0.0000 | |
| 98 | V | A | 0.0000 | |
| 99 | A | A | -1.0071 | |
| 100 | K | A | -1.7657 | |
| 101 | G | A | -2.2934 | |
| 102 | R | A | -2.6091 | |
| 103 | G | A | 0.0000 | |
| 104 | L | A | 0.0000 | |
| 105 | M | A | 0.0000 | |
| 106 | G | A | 0.0000 | |
| 107 | K | A | 0.2182 | |
| 108 | V | A | 0.8254 | |
| 109 | I | A | 0.7414 | |
| 110 | P | A | -0.2047 | |
| 111 | G | A | -0.9040 | |
| 112 | C | A | -0.9575 | |
| 113 | A | A | -1.1653 | |
| 114 | E | A | -2.0403 | |
| 115 | T | A | -1.3044 | |
| 116 | F | A | -1.5057 | |
| 117 | Q | A | -2.1006 | |
| 118 | D | A | -2.1904 | |
| 119 | S | A | -1.9755 | |
| 120 | S | A | -2.1545 | |
| 121 | E | A | -1.6870 | |
| 122 | F | A | -0.2339 | |
| 123 | Q | A | -1.1352 | |
| 124 | P | A | -1.0939 | |
| 125 | R | A | -1.7167 | |
| 126 | F | A | -0.3009 | |
| 127 | E | A | -1.9036 | |
| 128 | G | A | -2.0392 | |
| 129 | Q | A | -2.3337 | |
| 130 | G | A | -2.1398 | |
| 131 | Q | A | -2.4453 | |
| 132 | S | A | -2.1305 | |
| 133 | Q | A | -2.4465 | |
| 134 | R | A | -3.1642 | |
| 135 | F | A | -2.6414 | |
| 136 | R | A | -3.4497 | |
| 137 | D | A | -3.0183 | |
| 138 | M | A | -1.7732 | |
| 139 | H | A | -1.4451 | |
| 140 | Q | A | -1.1957 | |
| 141 | K | A | -1.8709 | |
| 142 | V | A | 0.0000 | |
| 143 | E | A | -0.8810 | |
| 144 | H | A | -0.9052 | |
| 145 | I | A | 0.0000 | |
| 146 | R | A | -2.5733 | |
| 147 | S | A | -1.6426 | |
| 148 | G | A | 0.0000 | |
| 149 | D | A | 0.0000 | |
| 150 | T | A | 0.0000 | |
| 151 | I | A | 0.0000 | |
| 152 | A | A | 0.0000 | |
| 153 | T | A | 0.0000 | |
| 154 | T | A | 0.1981 | |
| 155 | P | A | -0.2700 | |
| 156 | G | A | 0.0469 | |
| 157 | V | A | 0.0000 | |
| 158 | A | A | 0.0000 | |
| 159 | Q | A | 0.0000 | |
| 160 | W | A | 0.4126 | |
| 161 | F | A | 0.0000 | |
| 162 | Y | A | 0.0000 | |
| 163 | N | A | 0.0000 | |
| 164 | D | A | -1.8577 | |
| 165 | G | A | -2.3531 | |
| 166 | Q | A | -2.6818 | |
| 167 | E | A | -2.9985 | |
| 168 | P | A | -2.0154 | |
| 169 | L | A | 0.0000 | |
| 170 | V | A | -0.9087 | |
| 171 | I | A | 0.0000 | |
| 172 | V | A | 0.0000 | |
| 173 | S | A | 0.0000 | |
| 174 | V | A | 0.0000 | |
| 175 | F | A | 0.0000 | |
| 176 | D | A | 0.0000 | |
| 177 | L | A | 0.0000 | |
| 178 | A | A | -0.6847 | |
| 179 | S | A | -1.0802 | |
| 180 | H | A | -1.6343 | |
| 181 | Q | A | -0.7638 | |
| 182 | N | A | -0.9393 | |
| 183 | Q | A | -1.1939 | |
| 184 | L | A | 0.1274 | |
| 185 | D | A | -0.9093 | |
| 186 | R | A | -1.4519 | |
| 187 | N | A | -0.8740 | |
| 188 | P | A | 0.0000 | |
| 189 | R | A | -0.0712 | |
| 190 | P | A | 0.0000 | |
| 191 | F | A | 0.8250 | |
| 192 | Y | A | 0.0000 | |
| 193 | L | A | 0.8819 | |
| 194 | A | A | 0.4125 | |
| 195 | G | A | 0.0000 | |
| 196 | N | A | 0.0000 | |
| 197 | N | A | 0.0000 | |
| 198 | P | A | -1.8577 | |
| 199 | Q | A | -1.2479 | |
| 200 | G | A | 0.0000 | |
| 201 | Q | A | -1.3311 | |
| 202 | V | A | -0.8141 | |
| 203 | W | A | 0.0000 | |
| 204 | L | A | 0.0000 | |
| 205 | Q | A | -2.1439 | |
| 206 | G | A | -2.2558 | |
| 207 | R | A | -3.2859 | |
| 208 | E | A | -3.6144 | |
| 209 | Q | A | -3.0998 | |
| 210 | Q | A | -2.8385 | |
| 211 | P | A | -1.7123 | |
| 212 | Q | A | -1.0532 | |
| 213 | K | A | -1.1974 | |
| 214 | N | A | 0.0000 | |
| 215 | I | A | 1.0308 | |
| 216 | F | A | 0.7538 | |
| 217 | N | A | -0.2682 | |
| 218 | G | A | 0.2302 | |
| 219 | F | A | 1.3311 | |
| 220 | G | A | 0.2497 | |
| 221 | P | A | -0.7708 | |
| 222 | E | A | -1.2658 | |
| 223 | V | A | 0.8156 | |
| 224 | I | A | 0.0000 | |
| 225 | A | A | -1.2645 | |
| 226 | Q | A | -1.4042 | |
| 227 | A | A | -0.2836 | |
| 228 | L | A | -0.2362 | |
| 229 | K | A | -1.4631 | |
| 230 | I | A | -1.2253 | |
| 231 | D | A | -2.2404 | |
| 232 | L | A | -1.4896 | |
| 233 | Q | A | -1.9513 | |
| 234 | T | A | -1.1843 | |
| 235 | A | A | 0.0000 | |
| 236 | Q | A | -1.7906 | |
| 237 | Q | A | -1.8832 | |
| 238 | L | A | -0.4366 | |
| 239 | Q | A | 0.0000 | |
| 240 | N | A | -1.9520 | |
| 241 | Q | A | -2.5219 | |
| 242 | D | A | -3.0730 | |
| 243 | D | A | -2.5792 | |
| 244 | N | A | -2.8748 | |
| 245 | R | A | -2.5739 | |
| 246 | G | A | 0.0000 | |
| 247 | N | A | 0.0000 | |
| 248 | I | A | 0.0000 | |
| 249 | V | A | 0.0000 | |
| 250 | R | A | -1.6001 | |
| 251 | V | A | -0.9306 | |
| 252 | Q | A | -1.5524 | |
| 253 | G | A | -1.1518 | |
| 254 | P | A | -0.6632 | |
| 255 | F | A | -0.2730 | |
| 256 | G | A | -0.2535 | |
| 257 | V | A | -0.1739 | |
| 258 | I | A | -0.9367 | |
| 259 | R | A | -0.8665 | |
| 260 | P | A | -0.7592 | |
| 261 | P | A | -0.3417 | |
| 262 | L | A | -0.1109 | |
| 263 | R | A | -1.9991 | |
| 264 | G | A | -1.9066 | |
| 265 | Q | A | -2.5016 | |
| 266 | R | A | -3.3856 | |
| 267 | P | A | -3.0772 | |
| 268 | Q | A | -4.0264 | |
| 269 | E | A | -4.8165 | |
| 270 | E | A | -5.2362 | |
| 271 | E | A | -5.1496 | |
| 272 | E | A | -5.4051 | |
| 273 | E | A | -5.8569 | |
| 274 | E | A | -5.4234 | |
| 275 | G | A | -4.7879 | |
| 276 | R | A | -5.0072 | |
| 277 | H | A | -4.1187 | |
| 278 | G | A | -3.7225 | |
| 279 | R | A | -3.8582 | |
| 280 | H | A | -2.9094 | |
| 281 | G | A | -2.2358 | |
| 282 | N | A | -2.6661 | |
| 283 | G | A | -1.4193 | |
| 284 | L | A | -0.2243 | |
| 285 | E | A | -2.1807 | |
| 286 | E | A | -2.5677 | |
| 287 | T | A | -1.2601 | |
| 288 | I | A | -0.2545 | |
| 289 | C | A | -0.6397 | |
| 290 | S | A | -1.1624 | |
| 291 | A | A | -0.7693 | |
| 292 | R | A | -1.3653 | |
| 293 | C | A | -0.5021 | |
| 294 | T | A | -0.4098 | |
| 295 | D | A | 0.0000 | |
| 296 | N | A | -1.0274 | |
| 297 | L | A | 0.0000 | |
| 298 | D | A | -1.5000 | |
| 299 | D | A | -1.7204 | |
| 300 | P | A | -1.2800 | |
| 301 | S | A | -1.3767 | |
| 302 | R | A | -2.3524 | |
| 303 | A | A | -1.5972 | |
| 304 | D | A | -1.7748 | |
| 305 | V | A | -0.3169 | |
| 306 | Y | A | 0.3575 | |
| 307 | K | A | -0.1697 | |
| 308 | P | A | -0.8732 | |
| 309 | Q | A | -1.8451 | |
| 310 | L | A | 0.0000 | |
| 311 | G | A | -0.9566 | |
| 312 | Y | A | 0.0000 | |
| 313 | I | A | 0.0000 | |
| 314 | S | A | 0.0000 | |
| 315 | T | A | -0.8694 | |
| 316 | L | A | 0.0000 | |
| 317 | N | A | -0.7920 | |
| 318 | S | A | 0.0000 | |
| 319 | Y | A | 0.3792 | |
| 320 | D | A | -0.6323 | |
| 321 | L | A | 0.0000 | |
| 322 | P | A | -0.5166 | |
| 323 | I | A | -0.2682 | |
| 324 | L | A | 0.0000 | |
| 325 | R | A | -1.3331 | |
| 326 | F | A | 0.5195 | |
| 327 | I | A | 0.0000 | |
| 328 | R | A | -1.6136 | |
| 329 | L | A | 0.0000 | |
| 330 | S | A | 0.0000 | |
| 331 | A | A | 0.0000 | |
| 332 | L | A | 0.0000 | |
| 333 | R | A | 0.0000 | |
| 334 | G | A | 0.0000 | |
| 335 | S | A | 0.0000 | |
| 336 | I | A | 0.0000 | |
| 337 | R | A | -3.8837 | |
| 338 | Q | A | -3.7900 | |
| 339 | N | A | -2.6962 | |
| 340 | A | A | 0.0000 | |
| 341 | M | A | -1.1026 | |
| 342 | V | A | 0.0000 | |
| 343 | L | A | 0.0000 | |
| 344 | P | A | 0.2241 | |
| 345 | Q | A | 0.0000 | |
| 346 | W | A | -0.1202 | |
| 347 | N | A | 0.0000 | |
| 348 | A | A | -0.7513 | |
| 349 | N | A | -0.9614 | |
| 350 | A | A | 0.0000 | |
| 351 | N | A | -0.7854 | |
| 352 | A | A | 0.0000 | |
| 353 | I | A | 0.0000 | |
| 354 | L | A | 0.0000 | |
| 355 | Y | A | 0.0000 | |
| 356 | V | A | 0.0000 | |
| 357 | T | A | -1.1960 | |
| 358 | D | A | -2.1572 | |
| 359 | G | A | -2.2998 | |
| 360 | E | A | -2.4643 | |
| 361 | A | A | 0.0000 | |
| 362 | Q | A | -1.7905 | |
| 363 | I | A | 0.0000 | |
| 364 | Q | A | -1.8018 | |
| 365 | I | A | 0.0000 | |
| 366 | V | A | -2.2618 | |
| 367 | N | A | -2.9468 | |
| 368 | D | A | -3.4673 | |
| 369 | N | A | -3.2995 | |
| 370 | G | A | -2.4976 | |
| 371 | N | A | -3.5142 | |
| 372 | R | A | -3.8042 | |
| 373 | V | A | 0.0000 | |
| 374 | F | A | 0.0000 | |
| 375 | D | A | -2.9606 | |
| 376 | G | A | -1.9463 | |
| 377 | Q | A | -2.2425 | |
| 378 | V | A | 0.0000 | |
| 379 | S | A | -1.6235 | |
| 380 | Q | A | -2.0823 | |
| 381 | G | A | -1.3914 | |
| 382 | Q | A | -1.5948 | |
| 383 | L | A | 0.0000 | |
| 384 | I | A | 0.0000 | |
| 385 | A | A | 0.0000 | |
| 386 | V | A | 0.0000 | |
| 387 | P | A | 0.0000 | |
| 388 | Q | A | -1.5880 | |
| 389 | G | A | -1.2528 | |
| 390 | F | A | 0.0000 | |
| 391 | S | A | -0.6314 | |
| 392 | V | A | 0.0000 | |
| 393 | V | A | -0.1346 | |
| 394 | K | A | 0.0000 | |
| 395 | R | A | -1.9332 | |
| 396 | A | A | 0.0000 | |
| 397 | T | A | -2.0943 | |
| 398 | S | A | -2.4703 | |
| 399 | N | A | -3.2210 | |
| 400 | R | A | -3.4057 | |
| 401 | F | A | 0.0000 | |
| 402 | Q | A | -1.3695 | |
| 403 | W | A | 0.0000 | |
| 404 | V | A | 0.0000 | |
| 405 | E | A | 0.0000 | |
| 406 | F | A | 0.0000 | |
| 407 | K | A | 0.0000 | |
| 408 | T | A | -0.7642 | |
| 409 | N | A | -1.2636 | |
| 410 | A | A | 0.0000 | |
| 411 | N | A | -1.1078 | |
| 412 | A | A | -1.0855 | |
| 413 | Q | A | -1.0344 | |
| 414 | I | A | 0.0435 | |
| 415 | N | A | -0.0066 | |
| 416 | T | A | 0.0000 | |
| 417 | L | A | 0.5546 | |
| 418 | A | A | 0.2287 | |
| 419 | G | A | 0.0000 | |
| 420 | R | A | -1.5837 | |
| 421 | T | A | -0.7319 | |
| 422 | S | A | 0.0000 | |
| 423 | V | A | 0.6085 | |
| 424 | L | A | 0.8668 | |
| 425 | R | A | -0.2338 | |
| 426 | G | A | -0.3006 | |
| 427 | L | A | 0.3587 | |
| 428 | P | A | -0.2671 | |
| 429 | L | A | -1.1346 | |
| 430 | E | A | -1.7834 | |
| 431 | V | A | -0.0353 | |
| 432 | I | A | 0.0000 | |
| 433 | T | A | -1.4427 | |
| 434 | N | A | -1.5299 | |
| 435 | G | A | -0.5163 | |
| 436 | F | A | 0.4343 | |
| 437 | Q | A | -1.0622 | |
| 438 | I | A | -0.9672 | |
| 439 | S | A | -1.8483 | |
| 440 | P | A | -2.5755 | |
| 441 | E | A | -3.2843 | |
| 442 | E | A | -2.5299 | |
| 443 | A | A | 0.0000 | |
| 444 | R | A | -3.4106 | |
| 445 | R | A | -2.9971 | |
| 446 | V | A | -0.6006 | |
| 447 | K | A | -0.7883 | |
| 448 | F | A | -0.5162 | |
| 449 | N | A | -1.3595 | |
| 450 | T | A | -0.4674 | |
| 451 | L | A | 0.0810 | |
| 452 | E | A | -0.7224 | |
| 453 | T | A | -0.6861 | |
| 454 | T | A | -0.3396 | |
| 455 | L | A | 0.0000 | |
| 456 | T | A | -0.8398 | |
| 457 | H | A | -1.9352 | |
| 458 | S | A | -1.2522 | |
| 459 | S | A | -0.9067 | |
| 460 | G | A | -0.8555 | |
| 461 | P | A | -0.3795 | |
| 462 | A | A | -0.1309 | |
| 463 | S | A | 0.2081 | |
| 464 | Y | A | 0.4976 | |
| 465 | G | A | -1.1439 | |
| 466 | R | A | -2.1031 | |
| 467 | P | A | -1.4894 | |
| 468 | R | A | -1.6413 | |
| 469 | V | A | 0.5702 | |
| 470 | A | A | 0.3991 | |
| 471 | A | A | 0.3322 | |
| 472 | A | A | 0.3337 |
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 | -0.4926 | 6.1261 | View | CSV | PDB |
| 4.5 | -0.5561 | 6.1261 | View | CSV | PDB |
| 5.0 | -0.6336 | 6.1261 | View | CSV | PDB |
| 5.5 | -0.713 | 6.1261 | View | CSV | PDB |
| 6.0 | -0.7835 | 6.1261 | View | CSV | PDB |
| 6.5 | -0.8367 | 6.1261 | View | CSV | PDB |
| 7.0 | -0.8709 | 6.1261 | View | CSV | PDB |
| 7.5 | -0.8915 | 6.1261 | View | CSV | PDB |
| 8.0 | -0.9041 | 6.1261 | View | CSV | PDB |
| 8.5 | -0.9097 | 6.1261 | View | CSV | PDB |
| 9.0 | -0.9078 | 6.1261 | 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