| Chain sequence(s) |
A: AEPVYPDQLRLFSLGQGVCGDKYRPVNREEAQSVKSNIVGMMGQWQISGLANGWVIMGPGYNGEIKPGTASNTWCYPTNPVTGEIPTLSALDIPDGDEVDVQWRLVHDSANFIKPTSYLAHYLGYAWVGGNHSQYVGEDMDVTRDGDGWVIRGNNDGGCDGYRCGDKTAIKVSNFAYNLDPDSFKHGDVTQSDRQLVKTVVGWAVNDSDTPQSGYDVTLRYDTATNWSKTNTYGLSEKVTTKNKFKWPLVGETELSIEIAANQSWASQNGGSTTTSLSQSVRPTVPARSKIPVKIELYKADISYPYEFKADVSYDLTLSGFLRWGGNAWYTHPDNRPNWNHTFVIGPYKDKASSIRYQWDKRYIPGEVKWWDWNWTIQQNGLSTMQNNLARVLRPVRAGITGDFSAESQFAGNIEIGAPVPLAADSKVRRARSVDGAGQGLRLEIPLDAQELSGLGFNNVSLSVTPAANQ
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 5 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] (00:00:12)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:12)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:12)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:12)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:14)
[INFO] FoldX: Starting FoldX energy minimization (00:00:14)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:05:52)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/85b9394a511c9a/tmp/folded.pdb (00:05:52)
[INFO] Main: Simulation completed successfully. (00:09:36)
|
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 | A | A | -0.2751 | |
| 2 | E | A | -1.8548 | |
| 3 | P | A | -0.5808 | |
| 4 | V | A | 0.0000 | |
| 5 | Y | A | 0.1779 | |
| 6 | P | A | -0.3308 | |
| 7 | D | A | -1.8221 | |
| 8 | Q | A | -0.4606 | |
| 9 | L | A | 0.0000 | |
| 10 | R | A | -1.2052 | |
| 11 | L | A | 0.2779 | |
| 12 | F | A | 0.2395 | |
| 13 | S | A | 0.0251 | |
| 14 | L | A | 1.2520 | |
| 15 | G | A | -0.1594 | |
| 16 | Q | A | -1.3150 | |
| 17 | G | A | -0.3887 | |
| 18 | V | A | 1.0116 | |
| 19 | C | A | 0.2795 | |
| 20 | G | A | -0.3769 | |
| 21 | D | A | -2.1059 | |
| 22 | K | A | -1.9616 | |
| 23 | Y | A | -0.1098 | |
| 24 | R | A | -0.6346 | |
| 25 | P | A | -0.1848 | |
| 26 | V | A | 0.0000 | |
| 27 | N | A | -0.6251 | |
| 28 | R | A | -1.4185 | |
| 29 | E | A | -2.0513 | |
| 30 | E | A | -0.5966 | |
| 31 | A | A | 0.0000 | |
| 32 | Q | A | -1.2940 | |
| 33 | S | A | -0.3946 | |
| 34 | V | A | 0.0568 | |
| 35 | K | A | -0.6577 | |
| 36 | S | A | -0.5064 | |
| 37 | N | A | -1.1387 | |
| 38 | I | A | 0.0000 | |
| 39 | V | A | 0.0980 | |
| 40 | G | A | -0.3154 | |
| 41 | M | A | 0.5794 | |
| 42 | M | A | 0.0000 | |
| 43 | G | A | -0.5750 | |
| 44 | Q | A | -1.0730 | |
| 45 | W | A | 0.9263 | |
| 46 | Q | A | 0.1173 | |
| 47 | I | A | 0.8253 | |
| 48 | S | A | 0.0000 | |
| 49 | G | A | 0.0000 | |
| 50 | L | A | 0.0000 | |
| 51 | A | A | -0.2742 | |
| 52 | N | A | -1.3550 | |
| 53 | G | A | -0.6544 | |
| 54 | W | A | 0.0968 | |
| 55 | V | A | 0.0000 | |
| 56 | I | A | 0.0000 | |
| 57 | M | A | 0.2265 | |
| 58 | G | A | 0.0000 | |
| 59 | P | A | -0.3371 | |
| 60 | G | A | -0.2348 | |
| 61 | Y | A | 0.4357 | |
| 62 | N | A | -1.1665 | |
| 63 | G | A | 0.0000 | |
| 64 | E | A | -1.6288 | |
| 65 | I | A | -0.2479 | |
| 66 | K | A | -1.1035 | |
| 67 | P | A | -0.4609 | |
| 68 | G | A | -0.2655 | |
| 69 | T | A | -0.1073 | |
| 70 | A | A | -0.0449 | |
| 71 | S | A | -0.4105 | |
| 72 | N | A | -0.2961 | |
| 73 | T | A | 0.0000 | |
| 74 | W | A | 0.0000 | |
| 75 | C | A | 0.0000 | |
| 76 | Y | A | 0.0000 | |
| 77 | P | A | -0.0063 | |
| 78 | T | A | -0.3043 | |
| 79 | N | A | -1.2995 | |
| 80 | P | A | -0.2612 | |
| 81 | V | A | 0.2439 | |
| 82 | T | A | -0.0012 | |
| 83 | G | A | 0.0000 | |
| 84 | E | A | -0.5052 | |
| 85 | I | A | 0.0000 | |
| 86 | P | A | -0.1676 | |
| 87 | T | A | -0.0187 | |
| 88 | L | A | 0.3891 | |
| 89 | S | A | -0.1290 | |
| 90 | A | A | 0.0115 | |
| 91 | L | A | -0.1016 | |
| 92 | D | A | -1.7909 | |
| 93 | I | A | 0.0000 | |
| 94 | P | A | -0.2927 | |
| 95 | D | A | -0.2606 | |
| 96 | G | A | 0.0000 | |
| 97 | D | A | -1.2555 | |
| 98 | E | A | -0.4442 | |
| 99 | V | A | 0.8035 | |
| 100 | D | A | -0.7181 | |
| 101 | V | A | 0.0000 | |
| 102 | Q | A | 0.0000 | |
| 103 | W | A | 0.8042 | |
| 104 | R | A | -0.4400 | |
| 105 | L | A | 0.0000 | |
| 106 | V | A | 0.0000 | |
| 107 | H | A | -0.3543 | |
| 108 | D | A | -0.4849 | |
| 109 | S | A | -0.2435 | |
| 110 | A | A | -0.0543 | |
| 111 | N | A | -0.4315 | |
| 112 | F | A | 0.0000 | |
| 113 | I | A | 0.0000 | |
| 114 | K | A | -0.6123 | |
| 115 | P | A | 0.0000 | |
| 116 | T | A | 0.0000 | |
| 117 | S | A | 0.0000 | |
| 118 | Y | A | 0.4153 | |
| 119 | L | A | 0.0000 | |
| 120 | A | A | 0.0000 | |
| 121 | H | A | -0.1781 | |
| 122 | Y | A | 0.0959 | |
| 123 | L | A | 0.0000 | |
| 124 | G | A | 0.0000 | |
| 125 | Y | A | 0.0000 | |
| 126 | A | A | 0.0000 | |
| 127 | W | A | 0.4365 | |
| 128 | V | A | 0.0000 | |
| 129 | G | A | -0.0221 | |
| 130 | G | A | 0.0000 | |
| 131 | N | A | -0.4511 | |
| 132 | H | A | -1.0484 | |
| 133 | S | A | -0.4487 | |
| 134 | Q | A | -0.9724 | |
| 135 | Y | A | 1.1569 | |
| 136 | V | A | 0.5418 | |
| 137 | G | A | 0.0000 | |
| 138 | E | A | -0.6245 | |
| 139 | D | A | -0.7214 | |
| 140 | M | A | -0.2447 | |
| 141 | D | A | -1.2862 | |
| 142 | V | A | 0.0498 | |
| 143 | T | A | -0.3405 | |
| 144 | R | A | -2.1773 | |
| 145 | D | A | -2.2070 | |
| 146 | G | A | -1.1182 | |
| 147 | D | A | -1.8740 | |
| 148 | G | A | 0.0000 | |
| 149 | W | A | 0.0000 | |
| 150 | V | A | 0.1078 | |
| 151 | I | A | 0.0000 | |
| 152 | R | A | -1.2029 | |
| 153 | G | A | 0.0000 | |
| 154 | N | A | -0.3460 | |
| 155 | N | A | -1.4461 | |
| 156 | D | A | -2.0732 | |
| 157 | G | A | -0.8779 | |
| 158 | G | A | -0.4873 | |
| 159 | C | A | -0.0603 | |
| 160 | D | A | -1.7855 | |
| 161 | G | A | -0.4127 | |
| 162 | Y | A | 1.1581 | |
| 163 | R | A | -0.3002 | |
| 164 | C | A | 0.0000 | |
| 165 | G | A | -0.4465 | |
| 166 | D | A | -1.0564 | |
| 167 | K | A | 0.0000 | |
| 168 | T | A | 0.0000 | |
| 169 | A | A | 0.0000 | |
| 170 | I | A | 0.0000 | |
| 171 | K | A | -0.6175 | |
| 172 | V | A | 0.0000 | |
| 173 | S | A | -0.2987 | |
| 174 | N | A | -1.2393 | |
| 175 | F | A | 0.0302 | |
| 176 | A | A | 0.0972 | |
| 177 | Y | A | 0.0000 | |
| 178 | N | A | -0.2199 | |
| 179 | L | A | 0.0000 | |
| 180 | D | A | -0.3583 | |
| 181 | P | A | -0.4497 | |
| 182 | D | A | -1.8061 | |
| 183 | S | A | -0.3088 | |
| 184 | F | A | -0.0902 | |
| 185 | K | A | -1.7708 | |
| 186 | H | A | -0.9660 | |
| 187 | G | A | -0.6759 | |
| 188 | D | A | -1.7324 | |
| 189 | V | A | 0.2052 | |
| 190 | T | A | -0.1909 | |
| 191 | Q | A | -1.2369 | |
| 192 | S | A | -0.6898 | |
| 193 | D | A | -2.0500 | |
| 194 | R | A | -1.8379 | |
| 195 | Q | A | -1.2485 | |
| 196 | L | A | 0.8739 | |
| 197 | V | A | 0.3816 | |
| 198 | K | A | -0.4742 | |
| 199 | T | A | -0.2283 | |
| 200 | V | A | 0.0000 | |
| 201 | V | A | 1.1398 | |
| 202 | G | A | 0.0000 | |
| 203 | W | A | 0.1554 | |
| 204 | A | A | 0.0000 | |
| 205 | V | A | 0.0000 | |
| 206 | N | A | 0.0000 | |
| 207 | D | A | -1.1527 | |
| 208 | S | A | -0.5815 | |
| 209 | D | A | -1.8082 | |
| 210 | T | A | -0.4236 | |
| 211 | P | A | -0.2764 | |
| 212 | Q | A | 0.0000 | |
| 213 | S | A | -0.2304 | |
| 214 | G | A | -0.3356 | |
| 215 | Y | A | 0.0000 | |
| 216 | D | A | -0.4648 | |
| 217 | V | A | 0.0000 | |
| 218 | T | A | -0.0404 | |
| 219 | L | A | 0.0000 | |
| 220 | R | A | -1.7963 | |
| 221 | Y | A | 0.0000 | |
| 222 | D | A | -0.3239 | |
| 223 | T | A | 0.0000 | |
| 224 | A | A | -0.0000 | |
| 225 | T | A | 0.0000 | |
| 226 | N | A | -0.4171 | |
| 227 | W | A | 0.0129 | |
| 228 | S | A | -0.2039 | |
| 229 | K | A | 0.0000 | |
| 230 | T | A | -0.1142 | |
| 231 | N | A | -0.3140 | |
| 232 | T | A | 0.0389 | |
| 233 | Y | A | 0.8344 | |
| 234 | G | A | -0.3108 | |
| 235 | L | A | 0.0000 | |
| 236 | S | A | 0.0000 | |
| 237 | E | A | -2.1213 | |
| 238 | K | A | -2.0238 | |
| 239 | V | A | 0.0000 | |
| 240 | T | A | -0.0167 | |
| 241 | T | A | 0.0000 | |
| 242 | K | A | -1.9328 | |
| 243 | N | A | -1.8964 | |
| 244 | K | A | -1.8921 | |
| 245 | F | A | -0.4118 | |
| 246 | K | A | -1.8983 | |
| 247 | W | A | 0.0000 | |
| 248 | P | A | 0.2340 | |
| 249 | L | A | 1.5389 | |
| 250 | V | A | 0.0000 | |
| 251 | G | A | -0.7960 | |
| 252 | E | A | -1.9044 | |
| 253 | T | A | 0.0000 | |
| 254 | E | A | -1.7751 | |
| 255 | L | A | -0.0960 | |
| 256 | S | A | -0.0284 | |
| 257 | I | A | 0.0000 | |
| 258 | E | A | -2.0412 | |
| 259 | I | A | 0.0000 | |
| 260 | A | A | -0.1741 | |
| 261 | A | A | -0.5750 | |
| 262 | N | A | -1.4003 | |
| 263 | Q | A | -0.9525 | |
| 264 | S | A | -0.1710 | |
| 265 | W | A | 0.0000 | |
| 266 | A | A | -0.2212 | |
| 267 | S | A | -0.2281 | |
| 268 | Q | A | -0.2751 | |
| 269 | N | A | -0.7320 | |
| 270 | G | A | -0.5007 | |
| 271 | G | A | -0.3931 | |
| 272 | S | A | -0.3285 | |
| 273 | T | A | -0.0806 | |
| 274 | T | A | -0.0779 | |
| 275 | T | A | -0.0690 | |
| 276 | S | A | -0.1409 | |
| 277 | L | A | 0.5063 | |
| 278 | S | A | -0.3795 | |
| 279 | Q | A | -0.3227 | |
| 280 | S | A | -0.2049 | |
| 281 | V | A | -0.0787 | |
| 282 | R | A | -1.8201 | |
| 283 | P | A | 0.0000 | |
| 284 | T | A | -0.0945 | |
| 285 | V | A | 0.0000 | |
| 286 | P | A | -0.1187 | |
| 287 | A | A | -0.5498 | |
| 288 | R | A | -1.7205 | |
| 289 | S | A | 0.0000 | |
| 290 | K | A | -0.3694 | |
| 291 | I | A | 0.0000 | |
| 292 | P | A | 0.0062 | |
| 293 | V | A | 0.0000 | |
| 294 | K | A | -0.4423 | |
| 295 | I | A | 0.0000 | |
| 296 | E | A | -0.7988 | |
| 297 | L | A | 0.0000 | |
| 298 | Y | A | 0.0000 | |
| 299 | K | A | -0.8864 | |
| 300 | A | A | 0.0000 | |
| 301 | D | A | -1.1050 | |
| 302 | I | A | 0.0000 | |
| 303 | S | A | 0.0000 | |
| 304 | Y | A | 0.0000 | |
| 305 | P | A | -0.4018 | |
| 306 | Y | A | 0.0000 | |
| 307 | E | A | -1.6669 | |
| 308 | F | A | 0.0000 | |
| 309 | K | A | -0.5574 | |
| 310 | A | A | 0.0000 | |
| 311 | D | A | -0.7726 | |
| 312 | V | A | 0.0000 | |
| 313 | S | A | -0.0788 | |
| 314 | Y | A | 0.0000 | |
| 315 | D | A | -0.1878 | |
| 316 | L | A | 0.0000 | |
| 317 | T | A | -0.0821 | |
| 318 | L | A | 0.0000 | |
| 319 | S | A | -0.1889 | |
| 320 | G | A | -0.0768 | |
| 321 | F | A | 0.0000 | |
| 322 | L | A | 0.0000 | |
| 323 | R | A | -0.2339 | |
| 324 | W | A | 0.8196 | |
| 325 | G | A | -0.2664 | |
| 326 | G | A | -0.1743 | |
| 327 | N | A | 0.0000 | |
| 328 | A | A | 0.0000 | |
| 329 | W | A | 0.0000 | |
| 330 | Y | A | 0.8408 | |
| 331 | T | A | -0.0035 | |
| 332 | H | A | -0.4962 | |
| 333 | P | A | -0.4395 | |
| 334 | D | A | -1.8929 | |
| 335 | N | A | -1.6988 | |
| 336 | R | A | -0.8206 | |
| 337 | P | A | -0.3769 | |
| 338 | N | A | -1.2344 | |
| 339 | W | A | -0.2241 | |
| 340 | N | A | -1.2479 | |
| 341 | H | A | -0.3357 | |
| 342 | T | A | -0.0468 | |
| 343 | F | A | 0.0000 | |
| 344 | V | A | 0.1749 | |
| 345 | I | A | 0.0000 | |
| 346 | G | A | -0.5150 | |
| 347 | P | A | -0.0992 | |
| 348 | Y | A | 0.9605 | |
| 349 | K | A | -1.6943 | |
| 350 | D | A | -1.7358 | |
| 351 | K | A | -1.0015 | |
| 352 | A | A | -0.1251 | |
| 353 | S | A | 0.0000 | |
| 354 | S | A | -0.0214 | |
| 355 | I | A | 0.0000 | |
| 356 | R | A | -0.8779 | |
| 357 | Y | A | 0.0537 | |
| 358 | Q | A | 0.0000 | |
| 359 | W | A | 0.0000 | |
| 360 | D | A | -0.9527 | |
| 361 | K | A | -0.7783 | |
| 362 | R | A | 0.0000 | |
| 363 | Y | A | 1.4258 | |
| 364 | I | A | 1.0928 | |
| 365 | P | A | -0.1747 | |
| 366 | G | A | -0.5765 | |
| 367 | E | A | -0.3598 | |
| 368 | V | A | 0.2179 | |
| 369 | K | A | -0.9003 | |
| 370 | W | A | -0.0136 | |
| 371 | W | A | 0.0000 | |
| 372 | D | A | -0.2433 | |
| 373 | W | A | 0.0000 | |
| 374 | N | A | -0.3977 | |
| 375 | W | A | 0.1386 | |
| 376 | T | A | 0.0000 | |
| 377 | I | A | 0.1158 | |
| 378 | Q | A | -1.3602 | |
| 379 | Q | A | -1.4629 | |
| 380 | N | A | -0.5198 | |
| 381 | G | A | -0.1304 | |
| 382 | L | A | 0.4702 | |
| 383 | S | A | -0.1255 | |
| 384 | T | A | -0.0677 | |
| 385 | M | A | 0.0000 | |
| 386 | Q | A | -0.3856 | |
| 387 | N | A | -1.0852 | |
| 388 | N | A | 0.0000 | |
| 389 | L | A | 0.0000 | |
| 390 | A | A | 0.0000 | |
| 391 | R | A | -1.2328 | |
| 392 | V | A | 0.0000 | |
| 393 | L | A | 0.1608 | |
| 394 | R | A | -0.5093 | |
| 395 | P | A | -0.1471 | |
| 396 | V | A | 0.0000 | |
| 397 | R | A | -0.6837 | |
| 398 | A | A | 0.0000 | |
| 399 | G | A | -0.1395 | |
| 400 | I | A | 0.0000 | |
| 401 | T | A | -0.2195 | |
| 402 | G | A | 0.0000 | |
| 403 | D | A | -1.8098 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -0.1065 | |
| 406 | A | A | 0.0000 | |
| 407 | E | A | -1.5544 | |
| 408 | S | A | 0.0000 | |
| 409 | Q | A | 0.0000 | |
| 410 | F | A | 0.0000 | |
| 411 | A | A | 0.0000 | |
| 412 | G | A | -0.3207 | |
| 413 | N | A | -1.2890 | |
| 414 | I | A | 0.0000 | |
| 415 | E | A | -1.6612 | |
| 416 | I | A | 0.5099 | |
| 417 | G | A | 0.0197 | |
| 418 | A | A | -0.0001 | |
| 419 | P | A | -0.0002 | |
| 420 | V | A | 0.8004 | |
| 421 | P | A | -0.0220 | |
| 422 | L | A | 0.3717 | |
| 423 | A | A | 0.1441 | |
| 424 | A | A | -0.2584 | |
| 425 | D | A | -1.8180 | |
| 426 | S | A | -0.8559 | |
| 427 | K | A | -1.3880 | |
| 428 | V | A | 1.0974 | |
| 429 | R | A | -1.8602 | |
| 430 | R | A | -2.1749 | |
| 431 | A | A | -0.6221 | |
| 432 | R | A | -1.8741 | |
| 433 | S | A | -0.2410 | |
| 434 | V | A | 1.4024 | |
| 435 | D | A | -1.5471 | |
| 436 | G | A | -0.7855 | |
| 437 | A | A | -0.1142 | |
| 438 | G | A | -0.6769 | |
| 439 | Q | A | -1.3001 | |
| 440 | G | A | -0.3038 | |
| 441 | L | A | 0.0000 | |
| 442 | R | A | -1.1056 | |
| 443 | L | A | -0.1890 | |
| 444 | E | A | -1.3893 | |
| 445 | I | A | -0.1037 | |
| 446 | P | A | -0.1279 | |
| 447 | L | A | 0.1041 | |
| 448 | D | A | -1.6905 | |
| 449 | A | A | -0.4882 | |
| 450 | Q | A | -1.4128 | |
| 451 | E | A | -1.4609 | |
| 452 | L | A | 0.0000 | |
| 453 | S | A | -0.2624 | |
| 454 | G | A | -0.4202 | |
| 455 | L | A | 0.2594 | |
| 456 | G | A | -0.0416 | |
| 457 | F | A | 0.0000 | |
| 458 | N | A | -0.9413 | |
| 459 | N | A | -1.3446 | |
| 460 | V | A | 0.0403 | |
| 461 | S | A | 0.0445 | |
| 462 | L | A | 0.1897 | |
| 463 | S | A | 0.0126 | |
| 464 | V | A | 0.3754 | |
| 465 | T | A | -0.0116 | |
| 466 | P | A | -0.2601 | |
| 467 | A | A | -0.0250 | |
| 468 | A | A | -0.1713 | |
| 469 | N | A | -1.4810 | |
| 470 | Q | A | -1.4306 |
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 | -0.2184 | 3.2749 | View | CSV | PDB |
| 4.5 | -0.2482 | 3.2611 | View | CSV | PDB |
| 5.0 | -0.2837 | 3.2611 | View | CSV | PDB |
| 5.5 | -0.3201 | 3.2611 | View | CSV | PDB |
| 6.0 | -0.3528 | 3.2611 | View | CSV | PDB |
| 6.5 | -0.378 | 3.2611 | View | CSV | PDB |
| 7.0 | -0.3952 | 3.2611 | View | CSV | PDB |
| 7.5 | -0.4066 | 3.2611 | View | CSV | PDB |
| 8.0 | -0.4142 | 3.2611 | View | CSV | PDB |
| 8.5 | -0.4176 | 3.2611 | View | CSV | PDB |
| 9.0 | -0.4151 | 3.2611 | 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