| Chain sequence(s) | MSVSARSAAAEERSVNCSTMAQPKNLEGYVGFANLPNQVYRKSVKRGFEFTLMVVGESGLGKSTLINSLFLTDLYSPEYPGPSHRIKKTVQVEQSKVLIKEGGVQLLLTIVDTPGFGDAVDNSNCWQPVIDYIDSKFEDYLNAESRVNRRQMPDNRVQCCLYFIAPSGHGLKPLDIEFMKRLHEKVNIIPLIAKADTLTPEECQQFKKQIMKEIQGHKIKIYEFPETDDEEENKLVKKIKDRLPLAVVGSNTIIEVNGKRVRGRQYPWGVAEVENGEHCDFTILRNMLIRTHMQDLKDVTNNVHYENYRSRKLAAVTYNGVDNNKNKGQLTKSPLAQMEEERREHVAKMKKMEMEMEQVFEMKVKEKVQKLKDSEAELQRRHEQMKKNLEAQHKELEEKRRQFEEEKANWEAQQRILEQQNSSRTLEKNKKKGKIF 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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:30:44)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/afffc01ed55903/tmp/folded.pdb (00:30:44)
[INFO] Main: Simulation completed successfully. (00:37:55)
|
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 | 1.3469 | |
| 2 | S | A | 1.1764 | |
| 3 | V | A | 1.8395 | |
| 4 | S | A | 0.3102 | |
| 5 | A | A | -0.5592 | |
| 6 | R | A | -1.9555 | |
| 7 | S | A | -1.0456 | |
| 8 | A | A | -0.6008 | |
| 9 | A | A | -0.3593 | |
| 10 | A | A | -1.4461 | |
| 11 | E | A | -3.1018 | |
| 12 | E | A | -3.4361 | |
| 13 | R | A | -3.0387 | |
| 14 | S | A | -0.9159 | |
| 15 | V | A | 0.6343 | |
| 16 | N | A | -0.3783 | |
| 17 | C | A | 0.5983 | |
| 18 | S | A | 0.2852 | |
| 19 | T | A | 0.1806 | |
| 20 | M | A | 0.6783 | |
| 21 | A | A | -0.3769 | |
| 22 | Q | A | -1.6382 | |
| 23 | P | A | -1.6406 | |
| 24 | K | A | -2.5963 | |
| 25 | N | A | -2.2591 | |
| 26 | L | A | -0.1041 | |
| 27 | E | A | -1.4202 | |
| 28 | G | A | -0.0812 | |
| 29 | Y | A | 1.7790 | |
| 30 | V | A | 2.4505 | |
| 31 | G | A | 1.7915 | |
| 32 | F | A | 2.0915 | |
| 33 | A | A | 0.8169 | |
| 34 | N | A | 0.1242 | |
| 35 | L | A | 0.9622 | |
| 36 | P | A | 0.0451 | |
| 37 | N | A | -0.8964 | |
| 38 | Q | A | -0.8496 | |
| 39 | V | A | 0.4651 | |
| 40 | Y | A | -0.1757 | |
| 41 | R | A | -2.3988 | |
| 42 | K | A | -2.8668 | |
| 43 | S | A | -1.6040 | |
| 44 | V | A | -1.7129 | |
| 45 | K | A | -3.1626 | |
| 46 | R | A | -3.1263 | |
| 47 | G | A | 0.0000 | |
| 48 | F | A | -0.2155 | |
| 49 | E | A | -0.3940 | |
| 50 | F | A | 0.0000 | |
| 51 | T | A | 0.0000 | |
| 52 | L | A | 0.0000 | |
| 53 | M | A | 0.0000 | |
| 54 | V | A | 0.0000 | |
| 55 | V | A | 0.0000 | |
| 56 | G | A | 0.0000 | |
| 57 | E | A | -0.9694 | |
| 58 | S | A | -1.2974 | |
| 59 | G | A | -1.1139 | |
| 60 | L | A | 0.0000 | |
| 61 | G | A | -0.4147 | |
| 62 | K | A | 0.0000 | |
| 63 | S | A | -0.3421 | |
| 64 | T | A | -0.2882 | |
| 65 | L | A | 0.0000 | |
| 66 | I | A | 0.0000 | |
| 67 | N | A | 0.0000 | |
| 68 | S | A | 0.0000 | |
| 69 | L | A | 0.0000 | |
| 70 | F | A | 0.0000 | |
| 71 | L | A | 1.2385 | |
| 72 | T | A | 0.1496 | |
| 73 | D | A | -1.1533 | |
| 74 | L | A | -0.3442 | |
| 75 | Y | A | -0.4906 | |
| 76 | S | A | -0.9537 | |
| 77 | P | A | -1.3640 | |
| 78 | E | A | -2.1039 | |
| 79 | Y | A | -1.3591 | |
| 80 | P | A | -1.2763 | |
| 81 | G | A | -1.3007 | |
| 82 | P | A | -1.1599 | |
| 83 | S | A | -1.3828 | |
| 84 | H | A | -2.4886 | |
| 85 | R | A | -3.0177 | |
| 86 | I | A | -2.0745 | |
| 87 | K | A | -2.7382 | |
| 88 | K | A | -2.5049 | |
| 89 | T | A | -1.0088 | |
| 90 | V | A | 0.2982 | |
| 91 | Q | A | -1.0041 | |
| 92 | V | A | -0.9176 | |
| 93 | E | A | -2.0966 | |
| 94 | Q | A | -2.3624 | |
| 95 | S | A | -1.6561 | |
| 96 | K | A | -1.5245 | |
| 97 | V | A | -0.2394 | |
| 98 | L | A | 0.2374 | |
| 99 | I | A | -0.4012 | |
| 100 | K | A | -2.4476 | |
| 101 | E | A | -2.7168 | |
| 102 | G | A | -1.8091 | |
| 103 | G | A | -1.8099 | |
| 104 | V | A | -1.9053 | |
| 105 | Q | A | -1.8830 | |
| 106 | L | A | 0.0000 | |
| 107 | L | A | 0.0918 | |
| 108 | L | A | 0.0000 | |
| 109 | T | A | 0.0000 | |
| 110 | I | A | 0.0000 | |
| 111 | V | A | 0.0000 | |
| 112 | D | A | 0.0000 | |
| 113 | T | A | 0.0000 | |
| 114 | P | A | -0.6152 | |
| 115 | G | A | -0.8858 | |
| 116 | F | A | 0.0000 | |
| 117 | G | A | -1.2171 | |
| 118 | D | A | -1.9188 | |
| 119 | A | A | -0.6868 | |
| 120 | V | A | 0.4348 | |
| 121 | D | A | -1.5352 | |
| 122 | N | A | -1.3773 | |
| 123 | S | A | -1.3683 | |
| 124 | N | A | -1.8520 | |
| 125 | C | A | -1.2817 | |
| 126 | W | A | 0.0000 | |
| 127 | Q | A | -1.5763 | |
| 128 | P | A | -1.2241 | |
| 129 | V | A | 0.0000 | |
| 130 | I | A | 0.0000 | |
| 131 | D | A | -1.8249 | |
| 132 | Y | A | -0.9247 | |
| 133 | I | A | 0.0000 | |
| 134 | D | A | -1.4494 | |
| 135 | S | A | -1.4557 | |
| 136 | K | A | -1.5461 | |
| 137 | F | A | 0.0000 | |
| 138 | E | A | -2.1709 | |
| 139 | D | A | -2.5667 | |
| 140 | Y | A | -1.5517 | |
| 141 | L | A | -1.9001 | |
| 142 | N | A | -2.6764 | |
| 143 | A | A | 0.0000 | |
| 144 | E | A | -2.4921 | |
| 145 | S | A | -1.7663 | |
| 146 | R | A | -2.7627 | |
| 147 | V | A | -0.6146 | |
| 148 | N | A | -2.6543 | |
| 149 | R | A | -3.9535 | |
| 150 | R | A | -3.7369 | |
| 151 | Q | A | -2.6857 | |
| 152 | M | A | -1.4859 | |
| 153 | P | A | -0.6487 | |
| 154 | D | A | -0.7838 | |
| 155 | N | A | -0.7567 | |
| 156 | R | A | 0.0000 | |
| 157 | V | A | 0.0000 | |
| 158 | Q | A | 0.0000 | |
| 159 | C | A | 0.0000 | |
| 160 | C | A | 0.0000 | |
| 161 | L | A | 0.0000 | |
| 162 | Y | A | 0.0000 | |
| 163 | F | A | 0.0000 | |
| 164 | I | A | 0.0000 | |
| 165 | A | A | -0.5860 | |
| 166 | P | A | -0.6812 | |
| 167 | S | A | -0.9700 | |
| 168 | G | A | -1.4869 | |
| 169 | H | A | -1.8182 | |
| 170 | G | A | -1.7254 | |
| 171 | L | A | 0.0000 | |
| 172 | K | A | -1.8963 | |
| 173 | P | A | -1.1021 | |
| 174 | L | A | -0.9329 | |
| 175 | D | A | 0.0000 | |
| 176 | I | A | -1.3222 | |
| 177 | E | A | -1.7351 | |
| 178 | F | A | 0.0000 | |
| 179 | M | A | 0.0000 | |
| 180 | K | A | -2.5935 | |
| 181 | R | A | -2.4711 | |
| 182 | L | A | 0.0000 | |
| 183 | H | A | -2.3181 | |
| 184 | E | A | -2.6615 | |
| 185 | K | A | -1.4433 | |
| 186 | V | A | 0.0000 | |
| 187 | N | A | 0.0000 | |
| 188 | I | A | 0.0000 | |
| 189 | I | A | 0.0000 | |
| 190 | P | A | 0.0000 | |
| 191 | L | A | 0.0000 | |
| 192 | I | A | 0.0000 | |
| 193 | A | A | 0.0000 | |
| 194 | K | A | -0.8893 | |
| 195 | A | A | 0.0000 | |
| 196 | D | A | -0.9698 | |
| 197 | T | A | -0.6513 | |
| 198 | L | A | -1.0932 | |
| 199 | T | A | -1.5497 | |
| 200 | P | A | -2.3351 | |
| 201 | E | A | -3.2677 | |
| 202 | E | A | -3.4503 | |
| 203 | C | A | -2.7062 | |
| 204 | Q | A | -3.4621 | |
| 205 | Q | A | -3.6178 | |
| 206 | F | A | 0.0000 | |
| 207 | K | A | -2.6456 | |
| 208 | K | A | -3.2035 | |
| 209 | Q | A | -2.5509 | |
| 210 | I | A | 0.0000 | |
| 211 | M | A | -1.7216 | |
| 212 | K | A | -3.0439 | |
| 213 | E | A | -2.2216 | |
| 214 | I | A | 0.0000 | |
| 215 | Q | A | -3.0137 | |
| 216 | G | A | -2.2807 | |
| 217 | H | A | -2.4823 | |
| 218 | K | A | -3.1767 | |
| 219 | I | A | 0.0000 | |
| 220 | K | A | -3.0311 | |
| 221 | I | A | -1.6039 | |
| 222 | Y | A | 0.0000 | |
| 223 | E | A | -2.3036 | |
| 224 | F | A | 0.0000 | |
| 225 | P | A | -1.5173 | |
| 226 | E | A | -3.2835 | |
| 227 | T | A | -3.0652 | |
| 228 | D | A | -3.7464 | |
| 229 | D | A | -4.6156 | |
| 230 | E | A | -4.7728 | |
| 231 | E | A | -4.4698 | |
| 232 | E | A | -3.9665 | |
| 233 | N | A | -4.2422 | |
| 234 | K | A | -4.0473 | |
| 235 | L | A | -2.2850 | |
| 236 | V | A | 0.0000 | |
| 237 | K | A | -3.9918 | |
| 238 | K | A | -3.1999 | |
| 239 | I | A | 0.0000 | |
| 240 | K | A | -2.8261 | |
| 241 | D | A | -3.1770 | |
| 242 | R | A | -2.4552 | |
| 243 | L | A | -1.1872 | |
| 244 | P | A | 0.0000 | |
| 245 | L | A | 0.0000 | |
| 246 | A | A | 0.0000 | |
| 247 | V | A | 0.0000 | |
| 248 | V | A | 0.0000 | |
| 249 | G | A | -0.6165 | |
| 250 | S | A | 0.0000 | |
| 251 | N | A | -0.2117 | |
| 252 | T | A | -0.0973 | |
| 253 | I | A | 0.1636 | |
| 254 | I | A | -1.1878 | |
| 255 | E | A | -2.9089 | |
| 256 | V | A | -2.0921 | |
| 257 | N | A | -2.5517 | |
| 258 | G | A | -2.7048 | |
| 259 | K | A | -3.5244 | |
| 260 | R | A | -3.2097 | |
| 261 | V | A | 0.0000 | |
| 262 | R | A | -1.0478 | |
| 263 | G | A | 0.0000 | |
| 264 | R | A | -0.8162 | |
| 265 | Q | A | -0.8468 | |
| 266 | Y | A | -0.0136 | |
| 267 | P | A | 0.2280 | |
| 268 | W | A | 0.9812 | |
| 269 | G | A | 0.2289 | |
| 270 | V | A | -0.2666 | |
| 271 | A | A | -0.8610 | |
| 272 | E | A | -1.1481 | |
| 273 | V | A | 0.0000 | |
| 274 | E | A | -1.7010 | |
| 275 | N | A | -1.7890 | |
| 276 | G | A | -1.7732 | |
| 277 | E | A | -2.5693 | |
| 278 | H | A | -2.0477 | |
| 279 | C | A | 0.0000 | |
| 280 | D | A | 0.0000 | |
| 281 | F | A | 0.0000 | |
| 282 | T | A | -0.6649 | |
| 283 | I | A | -0.5401 | |
| 284 | L | A | 0.0000 | |
| 285 | R | A | -1.1072 | |
| 286 | N | A | -1.2435 | |
| 287 | M | A | 0.0000 | |
| 288 | L | A | 0.0000 | |
| 289 | I | A | -0.8984 | |
| 290 | R | A | -2.0486 | |
| 291 | T | A | -1.2709 | |
| 292 | H | A | 0.0000 | |
| 293 | M | A | -1.0702 | |
| 294 | Q | A | -1.6694 | |
| 295 | D | A | -1.3395 | |
| 296 | L | A | 0.0000 | |
| 297 | K | A | -1.4158 | |
| 298 | D | A | -1.6991 | |
| 299 | V | A | -1.0799 | |
| 300 | T | A | 0.0000 | |
| 301 | N | A | -1.5523 | |
| 302 | N | A | -1.7281 | |
| 303 | V | A | -0.7032 | |
| 304 | H | A | 0.0000 | |
| 305 | Y | A | 0.0000 | |
| 306 | E | A | -2.5245 | |
| 307 | N | A | -2.3113 | |
| 308 | Y | A | -2.0361 | |
| 309 | R | A | -1.9567 | |
| 310 | S | A | -1.8245 | |
| 311 | R | A | -2.4116 | |
| 312 | K | A | -1.4929 | |
| 313 | L | A | 0.2510 | |
| 314 | A | A | -0.0814 | |
| 315 | A | A | 0.0066 | |
| 316 | V | A | 0.9751 | |
| 317 | T | A | 0.8726 | |
| 318 | Y | A | 1.1643 | |
| 319 | N | A | -0.6771 | |
| 320 | G | A | -0.4763 | |
| 321 | V | A | -0.2608 | |
| 322 | D | A | -2.3798 | |
| 323 | N | A | -3.0386 | |
| 324 | N | A | -3.4625 | |
| 325 | K | A | -3.7039 | |
| 326 | N | A | -3.5062 | |
| 327 | K | A | -3.2140 | |
| 328 | G | A | -2.0521 | |
| 329 | Q | A | -1.5009 | |
| 330 | L | A | 0.2127 | |
| 331 | T | A | -0.6645 | |
| 332 | K | A | -1.6189 | |
| 333 | S | A | -0.4627 | |
| 334 | P | A | -0.1262 | |
| 335 | L | A | 0.6618 | |
| 336 | A | A | -0.8403 | |
| 337 | Q | A | -1.8179 | |
| 338 | M | A | -1.1725 | |
| 339 | E | A | -2.5690 | |
| 340 | E | A | -3.5895 | |
| 341 | E | A | -4.2236 | |
| 342 | R | A | -4.2803 | |
| 343 | R | A | -4.3703 | |
| 344 | E | A | -4.4669 | |
| 345 | H | A | -3.4806 | |
| 346 | V | A | -1.6060 | |
| 347 | A | A | -2.6551 | |
| 348 | K | A | -2.9823 | |
| 349 | M | A | -1.9766 | |
| 350 | K | A | -2.8305 | |
| 351 | K | A | -3.0007 | |
| 352 | M | A | -2.1129 | |
| 353 | E | A | -3.1265 | |
| 354 | M | A | -2.1431 | |
| 355 | E | A | -2.5548 | |
| 356 | M | A | -1.0630 | |
| 357 | E | A | -2.2910 | |
| 358 | Q | A | -1.8859 | |
| 359 | V | A | -0.4851 | |
| 360 | F | A | -0.0881 | |
| 361 | E | A | -2.0560 | |
| 362 | M | A | -1.4281 | |
| 363 | K | A | -2.6986 | |
| 364 | V | A | -2.2516 | |
| 365 | K | A | -3.2743 | |
| 366 | E | A | -4.0943 | |
| 367 | K | A | -4.0246 | |
| 368 | V | A | -2.5406 | |
| 369 | Q | A | -4.1518 | |
| 370 | K | A | -4.0007 | |
| 371 | L | A | -2.3246 | |
| 372 | K | A | -3.7364 | |
| 373 | D | A | -4.0455 | |
| 374 | S | A | -2.9171 | |
| 375 | E | A | -3.7544 | |
| 376 | A | A | -3.4591 | |
| 377 | E | A | -3.7499 | |
| 378 | L | A | -3.0535 | |
| 379 | Q | A | -4.1607 | |
| 380 | R | A | -5.0319 | |
| 381 | R | A | -4.9741 | |
| 382 | H | A | -4.6533 | |
| 383 | E | A | -5.3350 | |
| 384 | Q | A | -4.8497 | |
| 385 | M | A | -3.6520 | |
| 386 | K | A | -4.6818 | |
| 387 | K | A | -4.7585 | |
| 388 | N | A | -3.7984 | |
| 389 | L | A | -3.0091 | |
| 390 | E | A | -4.0942 | |
| 391 | A | A | -3.4326 | |
| 392 | Q | A | -3.4514 | |
| 393 | H | A | -3.9204 | |
| 394 | K | A | -4.7218 | |
| 395 | E | A | -4.6217 | |
| 396 | L | A | -3.7646 | |
| 397 | E | A | -4.8818 | |
| 398 | E | A | -4.8563 | |
| 399 | K | A | -4.9033 | |
| 400 | R | A | -5.2431 | |
| 401 | R | A | -5.5006 | |
| 402 | Q | A | -4.5089 | |
| 403 | F | A | -3.1375 | |
| 404 | E | A | -4.5357 | |
| 405 | E | A | -4.8243 | |
| 406 | E | A | -3.9979 | |
| 407 | K | A | -3.0625 | |
| 408 | A | A | -2.6215 | |
| 409 | N | A | -2.8878 | |
| 410 | W | A | -1.5719 | |
| 411 | E | A | -1.8990 | |
| 412 | A | A | -1.4665 | |
| 413 | Q | A | -1.2800 | |
| 414 | Q | A | -1.6747 | |
| 415 | R | A | -2.4478 | |
| 416 | I | A | -0.2217 | |
| 417 | L | A | -1.0217 | |
| 418 | E | A | -3.1506 | |
| 419 | Q | A | -2.8281 | |
| 420 | Q | A | -2.4026 | |
| 421 | N | A | -3.0532 | |
| 422 | S | A | -2.2361 | |
| 423 | S | A | -2.4029 | |
| 424 | R | A | -3.7656 | |
| 425 | T | A | -2.6291 | |
| 426 | L | A | -1.8880 | |
| 427 | E | A | -4.2705 | |
| 428 | K | A | -4.6945 | |
| 429 | N | A | -4.3819 | |
| 430 | K | A | -4.7410 | |
| 431 | K | A | -4.6588 | |
| 432 | K | A | -4.2876 | |
| 433 | G | A | -2.7372 | |
| 434 | K | A | -1.0626 | |
| 435 | I | A | 1.5320 | |
| 436 | F | A | 2.2242 |
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 | -1.6814 | 5.2434 | View | CSV | PDB |
| 4.5 | -1.7881 | 5.2434 | View | CSV | PDB |
| 5.0 | -1.926 | 5.2434 | View | CSV | PDB |
| 5.5 | -2.0634 | 5.2434 | View | CSV | PDB |
| 6.0 | -2.1644 | 5.2434 | View | CSV | PDB |
| 6.5 | -2.2012 | 5.2434 | View | CSV | PDB |
| 7.0 | -2.1688 | 5.2434 | View | CSV | PDB |
| 7.5 | -2.0862 | 5.2434 | View | CSV | PDB |
| 8.0 | -1.9772 | 5.2434 | View | CSV | PDB |
| 8.5 | -1.8547 | 5.2477 | View | CSV | PDB |
| 9.0 | -1.7235 | 5.4268 | 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