| Chain sequence(s) |
A: MEKEKKVKYFLRKSAFGLASVSAAFLVGSTVFAVDSPIEDTPIIRNGGELTNLLGNSETTLALRNEESATADLTAAAVADTVAAAAAENAGAAAWEAAAAADALAKAKADALKEFNKYGVSDYYKNLINNAKTVEGIKDLQAQVVESAKKARISEATDGLSDFLKSQTPAEDTVKSIELAEAKVLANRELDKYGVSDYHKNLINNAKTVEGVKELIDEILAALPKTDTYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTEKPEVIDASELTPAVTTYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTEMVTEVPGDAPTEPEKPEASIPLVPLTPATPIAKDDAKKDDTKKEDAKKPEAKKDDAKKAETLPTTGEGSNPFFTAAALAVMAGAGALAVASKRKED
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] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average 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 (00:05:33)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/66462fcb934abb9/tmp/folded.pdb (00:05:33)
[INFO] Main: Simulation completed successfully. (00:07:49)
|
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 | -0.4707 | |
| 2 | E | A | -2.8682 | |
| 3 | K | A | -3.9024 | |
| 4 | E | A | -4.1094 | |
| 5 | K | A | -3.8102 | |
| 6 | K | A | -2.7583 | |
| 7 | V | A | 0.0197 | |
| 8 | K | A | -0.2019 | |
| 9 | Y | A | 1.7925 | |
| 10 | F | A | 2.0608 | |
| 11 | L | A | 0.7533 | |
| 12 | R | A | -1.4280 | |
| 13 | K | A | -1.7478 | |
| 14 | S | A | -0.9134 | |
| 15 | A | A | 0.1632 | |
| 16 | F | A | 1.8242 | |
| 17 | G | A | 1.2220 | |
| 18 | L | A | 2.0738 | |
| 19 | A | A | 1.3563 | |
| 20 | S | A | 1.0755 | |
| 21 | V | A | 1.8446 | |
| 22 | S | A | 0.9333 | |
| 23 | A | A | 1.3813 | |
| 24 | A | A | 1.9469 | |
| 25 | F | A | 3.1748 | |
| 26 | L | A | 3.2071 | |
| 27 | V | A | 2.8182 | |
| 28 | G | A | 1.2831 | |
| 29 | S | A | 1.0519 | |
| 30 | T | A | 1.3750 | |
| 31 | V | A | 2.8131 | |
| 32 | F | A | 3.0195 | |
| 33 | A | A | 1.8094 | |
| 34 | V | A | 1.6297 | |
| 35 | D | A | -0.4818 | |
| 36 | S | A | -0.4466 | |
| 37 | P | A | -0.2827 | |
| 38 | I | A | 0.2340 | |
| 39 | E | A | -1.8505 | |
| 40 | D | A | -2.0668 | |
| 41 | T | A | -0.5830 | |
| 42 | P | A | 0.3162 | |
| 43 | I | A | 2.0196 | |
| 44 | I | A | 1.6552 | |
| 45 | R | A | -1.2045 | |
| 46 | N | A | -1.8532 | |
| 47 | G | A | -1.8018 | |
| 48 | G | A | -1.7807 | |
| 49 | E | A | -1.9455 | |
| 50 | L | A | -0.1089 | |
| 51 | T | A | -0.3748 | |
| 52 | N | A | -0.3137 | |
| 53 | L | A | 1.5145 | |
| 54 | L | A | 1.2569 | |
| 55 | G | A | -0.3530 | |
| 56 | N | A | -1.3948 | |
| 57 | S | A | -1.5785 | |
| 58 | E | A | -1.6801 | |
| 59 | T | A | -0.6269 | |
| 60 | T | A | -0.3436 | |
| 61 | L | A | 0.1261 | |
| 62 | A | A | -0.4774 | |
| 63 | L | A | -0.5544 | |
| 64 | R | A | -2.4221 | |
| 65 | N | A | -2.7950 | |
| 66 | E | A | -3.4060 | |
| 67 | E | A | -3.6603 | |
| 68 | S | A | -2.6435 | |
| 69 | A | A | -2.0875 | |
| 70 | T | A | -1.3699 | |
| 71 | A | A | -1.2997 | |
| 72 | D | A | -1.3745 | |
| 73 | L | A | 0.8675 | |
| 74 | T | A | 0.3443 | |
| 75 | A | A | 0.1563 | |
| 76 | A | A | 0.2804 | |
| 77 | A | A | 0.5143 | |
| 78 | V | A | 1.3513 | |
| 79 | A | A | 0.6693 | |
| 80 | D | A | -0.7384 | |
| 81 | T | A | 0.4898 | |
| 82 | V | A | 1.4596 | |
| 83 | A | A | 0.1562 | |
| 84 | A | A | -0.3236 | |
| 85 | A | A | -0.5434 | |
| 86 | A | A | -0.6228 | |
| 87 | A | A | -0.9673 | |
| 88 | E | A | -2.2610 | |
| 89 | N | A | -2.1387 | |
| 90 | A | A | -1.0507 | |
| 91 | G | A | -1.2449 | |
| 92 | A | A | -1.0221 | |
| 93 | A | A | -0.7962 | |
| 94 | A | A | -0.3343 | |
| 95 | W | A | 0.3371 | |
| 96 | E | A | -1.3096 | |
| 97 | A | A | -0.5474 | |
| 98 | A | A | -0.3177 | |
| 99 | A | A | -0.6040 | |
| 100 | A | A | -0.6397 | |
| 101 | A | A | -0.9392 | |
| 102 | D | A | -1.8097 | |
| 103 | A | A | -0.9565 | |
| 104 | L | A | -1.4110 | |
| 105 | A | A | -1.6877 | |
| 106 | K | A | -2.3943 | |
| 107 | A | A | -2.3799 | |
| 108 | K | A | -2.3820 | |
| 109 | A | A | -2.1851 | |
| 110 | D | A | -3.2294 | |
| 111 | A | A | 0.0000 | |
| 112 | L | A | -2.7429 | |
| 113 | K | A | -3.5143 | |
| 114 | E | A | -3.1011 | |
| 115 | F | A | 0.0000 | |
| 116 | N | A | -3.2059 | |
| 117 | K | A | -2.9947 | |
| 118 | Y | A | -2.1684 | |
| 119 | G | A | -1.8792 | |
| 120 | V | A | -1.0420 | |
| 121 | S | A | -0.8901 | |
| 122 | D | A | -1.5530 | |
| 123 | Y | A | 0.3563 | |
| 124 | Y | A | 0.0452 | |
| 125 | K | A | -1.5008 | |
| 126 | N | A | -1.5746 | |
| 127 | L | A | -0.8099 | |
| 128 | I | A | 0.0000 | |
| 129 | N | A | -2.3080 | |
| 130 | N | A | -2.3942 | |
| 131 | A | A | -1.9753 | |
| 132 | K | A | -2.3173 | |
| 133 | T | A | -1.6860 | |
| 134 | V | A | -1.8078 | |
| 135 | E | A | -3.0096 | |
| 136 | G | A | -2.3835 | |
| 137 | I | A | 0.0000 | |
| 138 | K | A | -3.5660 | |
| 139 | D | A | -3.3271 | |
| 140 | L | A | -1.8446 | |
| 141 | Q | A | -2.2637 | |
| 142 | A | A | -2.0552 | |
| 143 | Q | A | -2.2627 | |
| 144 | V | A | 0.0000 | |
| 145 | V | A | -2.0120 | |
| 146 | E | A | -2.4370 | |
| 147 | S | A | -1.8827 | |
| 148 | A | A | -1.7071 | |
| 149 | K | A | -2.2216 | |
| 150 | K | A | -2.6222 | |
| 151 | A | A | -1.9856 | |
| 152 | R | A | -2.3792 | |
| 153 | I | A | -0.5223 | |
| 154 | S | A | -1.7847 | |
| 155 | E | A | -2.6488 | |
| 156 | A | A | -1.2660 | |
| 157 | T | A | -1.2364 | |
| 158 | D | A | -2.3927 | |
| 159 | G | A | -1.3300 | |
| 160 | L | A | -0.0087 | |
| 161 | S | A | -0.5756 | |
| 162 | D | A | -1.5617 | |
| 163 | F | A | 0.5443 | |
| 164 | L | A | 0.6212 | |
| 165 | K | A | -1.5114 | |
| 166 | S | A | -0.9019 | |
| 167 | Q | A | -1.0220 | |
| 168 | T | A | -1.4478 | |
| 169 | P | A | -1.5546 | |
| 170 | A | A | -1.4429 | |
| 171 | E | A | -2.4051 | |
| 172 | D | A | -2.7389 | |
| 173 | T | A | -0.9925 | |
| 174 | V | A | -0.0872 | |
| 175 | K | A | -2.1238 | |
| 176 | S | A | -1.1443 | |
| 177 | I | A | 0.2448 | |
| 178 | E | A | -1.7005 | |
| 179 | L | A | -1.3528 | |
| 180 | A | A | -0.6125 | |
| 181 | E | A | -1.3207 | |
| 182 | A | A | 0.0000 | |
| 183 | K | A | -0.9689 | |
| 184 | V | A | 0.1367 | |
| 185 | L | A | 0.2731 | |
| 186 | A | A | 0.0000 | |
| 187 | N | A | -2.0754 | |
| 188 | R | A | -2.6321 | |
| 189 | E | A | -2.4165 | |
| 190 | L | A | 0.0000 | |
| 191 | D | A | -3.5369 | |
| 192 | K | A | -2.8389 | |
| 193 | Y | A | -0.6613 | |
| 194 | G | A | -1.3541 | |
| 195 | V | A | 0.0000 | |
| 196 | S | A | -1.1220 | |
| 197 | D | A | -1.9968 | |
| 198 | Y | A | -0.1939 | |
| 199 | H | A | -0.8225 | |
| 200 | K | A | -1.9566 | |
| 201 | N | A | -1.9687 | |
| 202 | L | A | -0.7888 | |
| 203 | I | A | 0.0000 | |
| 204 | N | A | -1.9387 | |
| 205 | N | A | -2.3504 | |
| 206 | A | A | -2.0944 | |
| 207 | K | A | -2.3633 | |
| 208 | T | A | -2.3996 | |
| 209 | V | A | -2.4878 | |
| 210 | E | A | -2.9695 | |
| 211 | G | A | -2.6564 | |
| 212 | V | A | 0.0000 | |
| 213 | K | A | -3.7450 | |
| 214 | E | A | -4.0058 | |
| 215 | L | A | -2.4963 | |
| 216 | I | A | -2.6000 | |
| 217 | D | A | -3.4260 | |
| 218 | E | A | -3.0697 | |
| 219 | I | A | 0.0000 | |
| 220 | L | A | -0.9695 | |
| 221 | A | A | -1.0583 | |
| 222 | A | A | -0.6942 | |
| 223 | L | A | -0.0276 | |
| 224 | P | A | -0.7794 | |
| 225 | K | A | -1.9561 | |
| 226 | T | A | -1.6905 | |
| 227 | D | A | -2.1641 | |
| 228 | T | A | -1.5688 | |
| 229 | Y | A | 0.0000 | |
| 230 | K | A | -1.6615 | |
| 231 | L | A | 0.0000 | |
| 232 | I | A | -0.8224 | |
| 233 | L | A | 0.0000 | |
| 234 | N | A | -1.9905 | |
| 235 | G | A | -2.3967 | |
| 236 | K | A | -2.5010 | |
| 237 | T | A | -1.6068 | |
| 238 | L | A | -1.5935 | |
| 239 | K | A | -2.4206 | |
| 240 | G | A | -1.7854 | |
| 241 | E | A | -2.2402 | |
| 242 | T | A | -1.0082 | |
| 243 | T | A | -1.1480 | |
| 244 | T | A | -1.1229 | |
| 245 | E | A | -2.2468 | |
| 246 | A | A | 0.0000 | |
| 247 | V | A | -0.4785 | |
| 248 | D | A | -1.1944 | |
| 249 | A | A | -1.0876 | |
| 250 | A | A | -0.5180 | |
| 251 | T | A | -0.6287 | |
| 252 | A | A | 0.0000 | |
| 253 | E | A | -1.3845 | |
| 254 | K | A | -1.7380 | |
| 255 | V | A | -0.2704 | |
| 256 | F | A | 0.0000 | |
| 257 | K | A | -2.2916 | |
| 258 | Q | A | -2.3576 | |
| 259 | Y | A | -1.3416 | |
| 260 | A | A | 0.0000 | |
| 261 | N | A | -3.2481 | |
| 262 | D | A | -3.2711 | |
| 263 | N | A | -2.4456 | |
| 264 | G | A | -2.4924 | |
| 265 | V | A | 0.0000 | |
| 266 | D | A | -3.4337 | |
| 267 | G | A | -2.8444 | |
| 268 | E | A | -2.6381 | |
| 269 | W | A | -0.9735 | |
| 270 | T | A | -0.5638 | |
| 271 | Y | A | -0.8595 | |
| 272 | D | A | -2.0735 | |
| 273 | D | A | -2.4242 | |
| 274 | A | A | -1.2804 | |
| 275 | T | A | -1.2456 | |
| 276 | K | A | -1.8918 | |
| 277 | T | A | -1.3977 | |
| 278 | F | A | 0.0000 | |
| 279 | T | A | -0.5925 | |
| 280 | V | A | 0.0000 | |
| 281 | T | A | -2.1557 | |
| 282 | E | A | -3.1163 | |
| 283 | K | A | -3.2885 | |
| 284 | P | A | -1.6121 | |
| 285 | E | A | -1.3740 | |
| 286 | V | A | 0.7679 | |
| 287 | I | A | 0.7898 | |
| 288 | D | A | -1.0240 | |
| 289 | A | A | -0.3202 | |
| 290 | S | A | -0.9752 | |
| 291 | E | A | -1.3494 | |
| 292 | L | A | 0.4669 | |
| 293 | T | A | 0.3235 | |
| 294 | P | A | 0.3693 | |
| 295 | A | A | 0.7467 | |
| 296 | V | A | 1.0243 | |
| 297 | T | A | 0.1047 | |
| 298 | T | A | -0.4768 | |
| 299 | Y | A | 0.0000 | |
| 300 | K | A | -1.4870 | |
| 301 | L | A | 0.0000 | |
| 302 | V | A | -1.1535 | |
| 303 | I | A | 0.0000 | |
| 304 | N | A | -2.0833 | |
| 305 | G | A | -1.9344 | |
| 306 | K | A | -1.9738 | |
| 307 | T | A | -1.4639 | |
| 308 | L | A | -1.2019 | |
| 309 | K | A | -2.0415 | |
| 310 | G | A | -1.2538 | |
| 311 | E | A | -2.1311 | |
| 312 | T | A | 0.0000 | |
| 313 | T | A | -0.7130 | |
| 314 | T | A | 0.0000 | |
| 315 | K | A | -0.7797 | |
| 316 | A | A | 0.0000 | |
| 317 | V | A | 0.2526 | |
| 318 | D | A | -1.2443 | |
| 319 | A | A | -2.0284 | |
| 320 | E | A | -2.6807 | |
| 321 | T | A | -1.7231 | |
| 322 | A | A | 0.0000 | |
| 323 | E | A | -2.6141 | |
| 324 | K | A | -3.0393 | |
| 325 | A | A | -1.9773 | |
| 326 | F | A | 0.0000 | |
| 327 | K | A | -2.9966 | |
| 328 | Q | A | -3.1415 | |
| 329 | Y | A | -2.2032 | |
| 330 | A | A | 0.0000 | |
| 331 | N | A | -3.5526 | |
| 332 | D | A | -3.4314 | |
| 333 | N | A | -2.5635 | |
| 334 | G | A | -2.3749 | |
| 335 | V | A | 0.0000 | |
| 336 | D | A | -2.0352 | |
| 337 | G | A | -0.1006 | |
| 338 | V | A | 1.2230 | |
| 339 | W | A | 0.5790 | |
| 340 | T | A | 0.1733 | |
| 341 | Y | A | -0.8524 | |
| 342 | D | A | -2.0541 | |
| 343 | D | A | -2.4256 | |
| 344 | A | A | -1.2897 | |
| 345 | T | A | -1.2415 | |
| 346 | K | A | -1.7601 | |
| 347 | T | A | -1.4355 | |
| 348 | F | A | 0.0000 | |
| 349 | T | A | -0.2586 | |
| 350 | V | A | 0.0000 | |
| 351 | T | A | -0.3857 | |
| 352 | E | A | -0.4139 | |
| 353 | M | A | 0.9839 | |
| 354 | V | A | 1.2774 | |
| 355 | T | A | 0.5284 | |
| 356 | E | A | -0.5256 | |
| 357 | V | A | 0.6457 | |
| 358 | P | A | -0.5610 | |
| 359 | G | A | -1.2369 | |
| 360 | D | A | -1.9041 | |
| 361 | A | A | -1.0948 | |
| 362 | P | A | -1.0892 | |
| 363 | T | A | -1.3434 | |
| 364 | E | A | -2.4558 | |
| 365 | P | A | -2.5048 | |
| 366 | E | A | -3.5116 | |
| 367 | K | A | -3.1998 | |
| 368 | P | A | -2.4039 | |
| 369 | E | A | -2.3759 | |
| 370 | A | A | -0.8210 | |
| 371 | S | A | 0.0146 | |
| 372 | I | A | 1.6247 | |
| 373 | P | A | 0.6378 | |
| 374 | L | A | 0.7966 | |
| 375 | V | A | 1.7539 | |
| 376 | P | A | 0.4122 | |
| 377 | L | A | 0.5027 | |
| 378 | T | A | -0.0217 | |
| 379 | P | A | -0.4660 | |
| 380 | A | A | -0.2010 | |
| 381 | T | A | 0.1556 | |
| 382 | P | A | 0.5566 | |
| 383 | I | A | 1.2223 | |
| 384 | A | A | -0.5939 | |
| 385 | K | A | -2.5404 | |
| 386 | D | A | -3.3781 | |
| 387 | D | A | -3.7230 | |
| 388 | A | A | -2.8179 | |
| 389 | K | A | -3.7936 | |
| 390 | K | A | -4.1235 | |
| 391 | D | A | -3.9355 | |
| 392 | D | A | -3.9087 | |
| 393 | T | A | -3.0497 | |
| 394 | K | A | -3.6455 | |
| 395 | K | A | -4.1005 | |
| 396 | E | A | -4.1677 | |
| 397 | D | A | -3.9062 | |
| 398 | A | A | -2.7571 | |
| 399 | K | A | -3.3771 | |
| 400 | K | A | -3.2357 | |
| 401 | P | A | -2.5041 | |
| 402 | E | A | -3.0300 | |
| 403 | A | A | -2.5622 | |
| 404 | K | A | -3.5718 | |
| 405 | K | A | -4.0449 | |
| 406 | D | A | -4.1279 | |
| 407 | D | A | -3.9039 | |
| 408 | A | A | -2.7135 | |
| 409 | K | A | -3.3943 | |
| 410 | K | A | -3.2021 | |
| 411 | A | A | -1.9172 | |
| 412 | E | A | -2.1337 | |
| 413 | T | A | -0.4845 | |
| 414 | L | A | 0.8715 | |
| 415 | P | A | 0.1167 | |
| 416 | T | A | -0.1444 | |
| 417 | T | A | -0.6893 | |
| 418 | G | A | -1.5865 | |
| 419 | E | A | -2.5172 | |
| 420 | G | A | -1.9958 | |
| 421 | S | A | -1.1273 | |
| 422 | N | A | -0.8782 | |
| 423 | P | A | 0.5613 | |
| 424 | F | A | 2.3217 | |
| 425 | F | A | 2.4809 | |
| 426 | T | A | 1.2503 | |
| 427 | A | A | 1.0798 | |
| 428 | A | A | 0.8204 | |
| 429 | A | A | 1.0643 | |
| 430 | L | A | 2.1789 | |
| 431 | A | A | 1.9920 | |
| 432 | V | A | 2.6400 | |
| 433 | M | A | 2.0210 | |
| 434 | A | A | 0.8019 | |
| 435 | G | A | 0.0045 | |
| 436 | A | A | -0.0429 | |
| 437 | G | A | -0.0907 | |
| 438 | A | A | 0.7714 | |
| 439 | L | A | 2.0001 | |
| 440 | A | A | 1.6167 | |
| 441 | V | A | 2.0160 | |
| 442 | A | A | 0.3670 | |
| 443 | S | A | -1.1428 | |
| 444 | K | A | -3.1342 | |
| 445 | R | A | -4.2803 | |
| 446 | K | A | -4.4788 | |
| 447 | E | A | -4.1754 | |
| 448 | D | A | -3.4316 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.2994 | 6.8102 | View | CSV | PDB |
| 4.5 | -0.4489 | 6.8102 | View | CSV | PDB |
| 5.0 | -0.632 | 6.8102 | View | CSV | PDB |
| 5.5 | -0.8172 | 6.8102 | View | CSV | PDB |
| 6.0 | -0.9695 | 6.8102 | View | CSV | PDB |
| 6.5 | -1.0623 | 6.8102 | View | CSV | PDB |
| 7.0 | -1.0912 | 6.8102 | View | CSV | PDB |
| 7.5 | -1.0743 | 6.8102 | View | CSV | PDB |
| 8.0 | -1.0306 | 6.8102 | View | CSV | PDB |
| 8.5 | -0.9667 | 6.8102 | View | CSV | PDB |
| 9.0 | -0.8798 | 6.8102 | 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