| Chain sequence(s) | MDTRTRSIRILMFPWLAHGHISPFLQLAKSLAKRNFITYICSSPINLNSIKLSEKESISIKLVELQIPSTPQLPPHYHTTNGLPPHLMTPLKKALDTARPAFSTLLKTLKPDLLLYDFLQPWAPEEAYSMNIPAVLFFTTGGATCSFLMHHWLGHDSEYPFPAMCYRENEHDKDLRYGRNEDQERVINCVKRSSDIVLIKTFHDLEGKYIDYLSTLTQKKFVPVGPLIQEASSTHDDNEIINWLNEKEPRSTIFASFGSEYFLSEHEIHEIALGLEQSNLNFIWVIRFPHNKETNLDQVLPKGFLTSVGKRGLVAEGWAPQGRILSHGSVGVFLSHCGWSSVMEGVYFGVPIVAVPVHLDQPLNARLVEEVGIGEEVLRGKGGELEGGEVGRVVREVGGSEGVRRRVEEVREGMREEGEEEIDGVVEEVVKLCVRRERESLLTTNSMEKFEFVMRSRERAC 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] (00:00:00)
[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 globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:12)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f97ea4e9297c13/tmp/folded.pdb (00:08:12)
[INFO] Main: Simulation completed successfully. (00:12:28)
|
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 | 0.0800 | |
| 2 | D | A | -1.4408 | |
| 3 | T | A | -1.1075 | |
| 4 | R | A | -1.4796 | |
| 5 | T | A | -1.4301 | |
| 6 | R | A | -2.1039 | |
| 7 | S | A | -1.4404 | |
| 8 | I | A | 0.0000 | |
| 9 | R | A | -0.9283 | |
| 10 | I | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | H | A | -0.8497 | |
| 19 | G | A | -0.8761 | |
| 20 | H | A | -0.4357 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.3939 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | -0.0788 | |
| 26 | Q | A | -0.5191 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.8767 | |
| 30 | S | A | -1.3369 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -1.3072 | |
| 33 | K | A | -2.2762 | |
| 34 | R | A | -1.8956 | |
| 35 | N | A | -2.0760 | |
| 36 | F | A | 0.0000 | |
| 37 | I | A | -0.2252 | |
| 38 | T | A | 0.0000 | |
| 39 | Y | A | -0.0968 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | P | A | -0.9208 | |
| 45 | I | A | -0.2109 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | N | A | -1.4858 | |
| 49 | S | A | -0.9954 | |
| 50 | I | A | -0.9177 | |
| 51 | K | A | -2.0450 | |
| 52 | L | A | -1.3488 | |
| 53 | S | A | -1.7015 | |
| 54 | E | A | -2.5033 | |
| 55 | K | A | -2.1444 | |
| 56 | E | A | -1.6679 | |
| 57 | S | A | -0.7591 | |
| 58 | I | A | 0.8545 | |
| 59 | S | A | -0.2194 | |
| 60 | I | A | 0.0000 | |
| 61 | K | A | -0.2603 | |
| 62 | L | A | -0.2419 | |
| 63 | V | A | -0.6737 | |
| 64 | E | A | -2.0027 | |
| 65 | L | A | 0.0000 | |
| 66 | Q | A | -1.8931 | |
| 67 | I | A | 0.0000 | |
| 68 | P | A | -0.8127 | |
| 69 | S | A | -0.8522 | |
| 70 | T | A | -0.7580 | |
| 71 | P | A | -0.9385 | |
| 72 | Q | A | -1.3793 | |
| 73 | L | A | 0.0000 | |
| 74 | P | A | -0.8523 | |
| 75 | P | A | -0.8863 | |
| 76 | H | A | -0.8526 | |
| 77 | Y | A | -0.3511 | |
| 78 | H | A | 0.0000 | |
| 79 | T | A | 0.0000 | |
| 80 | T | A | 0.0000 | |
| 81 | N | A | -0.7609 | |
| 82 | G | A | -0.9031 | |
| 83 | L | A | -0.4351 | |
| 84 | P | A | -0.4120 | |
| 85 | P | A | -0.6735 | |
| 86 | H | A | -1.0460 | |
| 87 | L | A | 0.0000 | |
| 88 | M | A | -0.3666 | |
| 89 | T | A | -0.9696 | |
| 90 | P | A | -1.0197 | |
| 91 | L | A | 0.0000 | |
| 92 | K | A | -1.1146 | |
| 93 | K | A | -1.9328 | |
| 94 | A | A | 0.0000 | |
| 95 | L | A | 0.0000 | |
| 96 | D | A | -1.3229 | |
| 97 | T | A | -1.1866 | |
| 98 | A | A | 0.0000 | |
| 99 | R | A | -1.4026 | |
| 100 | P | A | -0.9365 | |
| 101 | A | A | -1.0651 | |
| 102 | F | A | 0.0000 | |
| 103 | S | A | -1.0161 | |
| 104 | T | A | -0.9740 | |
| 105 | L | A | -0.9471 | |
| 106 | L | A | 0.0000 | |
| 107 | K | A | -2.1864 | |
| 108 | T | A | -1.2589 | |
| 109 | L | A | -1.1537 | |
| 110 | K | A | -2.3895 | |
| 111 | P | A | 0.0000 | |
| 112 | D | A | -1.0698 | |
| 113 | L | A | 0.0000 | |
| 114 | L | A | 0.0000 | |
| 115 | L | A | 0.0000 | |
| 116 | Y | A | 0.0000 | |
| 117 | D | A | 0.0000 | |
| 118 | F | A | 0.2192 | |
| 119 | L | A | -0.2217 | |
| 120 | Q | A | 0.0000 | |
| 121 | P | A | -0.7059 | |
| 122 | W | A | 0.0000 | |
| 123 | A | A | 0.0000 | |
| 124 | P | A | 0.0000 | |
| 125 | E | A | -1.5018 | |
| 126 | E | A | -1.3497 | |
| 127 | A | A | 0.0000 | |
| 128 | Y | A | -0.6360 | |
| 129 | S | A | -0.7115 | |
| 130 | M | A | -1.1479 | |
| 131 | N | A | -1.9149 | |
| 132 | I | A | 0.0000 | |
| 133 | P | A | 0.0000 | |
| 134 | A | A | 0.0000 | |
| 135 | V | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | F | A | 0.0000 | |
| 138 | F | A | 0.0000 | |
| 139 | T | A | 0.0000 | |
| 140 | T | A | -0.1506 | |
| 141 | G | A | 0.0000 | |
| 142 | G | A | 0.0000 | |
| 143 | A | A | 0.0000 | |
| 144 | T | A | 0.0000 | |
| 145 | C | A | 0.0000 | |
| 146 | S | A | 0.0000 | |
| 147 | F | A | 0.0000 | |
| 148 | L | A | 0.2261 | |
| 149 | M | A | 0.0000 | |
| 150 | H | A | 0.0000 | |
| 151 | H | A | -1.2497 | |
| 152 | W | A | -0.8578 | |
| 153 | L | A | -0.4940 | |
| 154 | G | A | -1.3774 | |
| 155 | H | A | -2.1238 | |
| 156 | D | A | -2.7776 | |
| 157 | S | A | -2.3248 | |
| 158 | E | A | -2.5457 | |
| 159 | Y | A | 0.0000 | |
| 160 | P | A | -0.6055 | |
| 161 | F | A | -0.2336 | |
| 162 | P | A | -0.2926 | |
| 163 | A | A | -0.1552 | |
| 164 | M | A | 0.0000 | |
| 165 | C | A | -0.0141 | |
| 166 | Y | A | -1.0130 | |
| 167 | R | A | -2.2060 | |
| 168 | E | A | -3.1921 | |
| 169 | N | A | -3.1105 | |
| 170 | E | A | -2.4843 | |
| 171 | H | A | -3.0830 | |
| 172 | D | A | -2.9613 | |
| 173 | K | A | -3.1490 | |
| 174 | D | A | -2.7670 | |
| 175 | L | A | -2.0719 | |
| 176 | R | A | -2.4513 | |
| 177 | Y | A | -0.8626 | |
| 178 | G | A | -1.4748 | |
| 179 | R | A | -2.6800 | |
| 180 | N | A | -2.5322 | |
| 181 | E | A | -2.9267 | |
| 182 | D | A | -2.0983 | |
| 183 | Q | A | 0.0000 | |
| 184 | E | A | -1.9388 | |
| 185 | R | A | 0.0000 | |
| 186 | V | A | 0.0000 | |
| 187 | I | A | 0.0000 | |
| 188 | N | A | -1.1547 | |
| 189 | C | A | 0.0000 | |
| 190 | V | A | 0.0000 | |
| 191 | K | A | -2.4395 | |
| 192 | R | A | -1.8231 | |
| 193 | S | A | 0.0000 | |
| 194 | S | A | 0.0000 | |
| 195 | D | A | -2.7024 | |
| 196 | I | A | 0.0000 | |
| 197 | V | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | I | A | 0.0000 | |
| 200 | K | A | 0.0000 | |
| 201 | T | A | 0.0000 | |
| 202 | F | A | 0.0000 | |
| 203 | H | A | -2.0056 | |
| 204 | D | A | -2.3620 | |
| 205 | L | A | 0.0000 | |
| 206 | E | A | 0.0000 | |
| 207 | G | A | -1.8821 | |
| 208 | K | A | -2.1046 | |
| 209 | Y | A | 0.0000 | |
| 210 | I | A | 0.0000 | |
| 211 | D | A | -2.4127 | |
| 212 | Y | A | -1.0827 | |
| 213 | L | A | 0.0000 | |
| 214 | S | A | -1.6321 | |
| 215 | T | A | -1.0368 | |
| 216 | L | A | -0.4752 | |
| 217 | T | A | -1.0382 | |
| 218 | Q | A | -2.0855 | |
| 219 | K | A | -2.4863 | |
| 220 | K | A | -2.5175 | |
| 221 | F | A | 0.0000 | |
| 222 | V | A | 0.0000 | |
| 223 | P | A | -0.5960 | |
| 224 | V | A | 0.0000 | |
| 225 | G | A | 0.0000 | |
| 226 | P | A | 0.0000 | |
| 227 | L | A | -0.3660 | |
| 228 | I | A | -0.4358 | |
| 229 | Q | A | -1.6407 | |
| 230 | E | A | -2.2772 | |
| 231 | A | A | -1.4726 | |
| 232 | S | A | -1.1739 | |
| 233 | S | A | -1.3264 | |
| 234 | T | A | -1.4728 | |
| 235 | H | A | -2.4883 | |
| 236 | D | A | -3.0204 | |
| 237 | D | A | 0.0000 | |
| 238 | N | A | -3.1768 | |
| 239 | E | A | -3.2341 | |
| 240 | I | A | -1.6905 | |
| 241 | I | A | -1.9225 | |
| 242 | N | A | -2.8942 | |
| 243 | W | A | -2.2107 | |
| 244 | L | A | 0.0000 | |
| 245 | N | A | -3.1276 | |
| 246 | E | A | -3.1727 | |
| 247 | K | A | -2.8078 | |
| 248 | E | A | -2.9120 | |
| 249 | P | A | -2.0066 | |
| 250 | R | A | -1.4192 | |
| 251 | S | A | -1.2906 | |
| 252 | T | A | 0.0000 | |
| 253 | I | A | 0.0000 | |
| 254 | F | A | 0.0000 | |
| 255 | A | A | 0.0000 | |
| 256 | S | A | 0.0000 | |
| 257 | F | A | 0.0000 | |
| 258 | G | A | -0.3717 | |
| 259 | S | A | -0.5755 | |
| 260 | E | A | -1.0365 | |
| 261 | Y | A | -0.1061 | |
| 262 | F | A | 0.1729 | |
| 263 | L | A | -0.1006 | |
| 264 | S | A | -0.8698 | |
| 265 | E | A | -2.1820 | |
| 266 | H | A | -1.9192 | |
| 267 | E | A | 0.0000 | |
| 268 | I | A | 0.0000 | |
| 269 | H | A | -1.4555 | |
| 270 | E | A | -1.6236 | |
| 271 | I | A | 0.0000 | |
| 272 | A | A | 0.0000 | |
| 273 | L | A | -0.6146 | |
| 274 | G | A | 0.0000 | |
| 275 | L | A | 0.0000 | |
| 276 | E | A | -1.4414 | |
| 277 | Q | A | -2.2237 | |
| 278 | S | A | 0.0000 | |
| 279 | N | A | -2.0633 | |
| 280 | L | A | -1.1459 | |
| 281 | N | A | -1.1833 | |
| 282 | F | A | 0.0000 | |
| 283 | I | A | 0.0000 | |
| 284 | W | A | 0.0000 | |
| 285 | V | A | 0.0000 | |
| 286 | I | A | 0.0000 | |
| 287 | R | A | -0.6813 | |
| 288 | F | A | -1.4315 | |
| 289 | P | A | -1.7085 | |
| 290 | H | A | -2.5074 | |
| 291 | N | A | -2.9997 | |
| 292 | K | A | -3.5870 | |
| 293 | E | A | -3.3565 | |
| 294 | T | A | -2.6690 | |
| 295 | N | A | -2.6977 | |
| 296 | L | A | -1.6015 | |
| 297 | D | A | -2.7990 | |
| 298 | Q | A | -2.7001 | |
| 299 | V | A | -1.9396 | |
| 300 | L | A | 0.0000 | |
| 301 | P | A | -1.5349 | |
| 302 | K | A | -2.3548 | |
| 303 | G | A | -1.3399 | |
| 304 | F | A | 0.0000 | |
| 305 | L | A | -0.3488 | |
| 306 | T | A | -0.5210 | |
| 307 | S | A | -0.8009 | |
| 308 | V | A | 0.0000 | |
| 309 | G | A | -1.2118 | |
| 310 | K | A | -1.9719 | |
| 311 | R | A | -1.5251 | |
| 312 | G | A | -0.8050 | |
| 313 | L | A | 0.0041 | |
| 314 | V | A | 0.0856 | |
| 315 | A | A | -0.4869 | |
| 316 | E | A | -1.6654 | |
| 317 | G | A | -0.6488 | |
| 318 | W | A | 0.5073 | |
| 319 | A | A | 0.0000 | |
| 320 | P | A | -0.3125 | |
| 321 | Q | A | -0.3841 | |
| 322 | G | A | 0.0000 | |
| 323 | R | A | -1.1855 | |
| 324 | I | A | 0.0000 | |
| 325 | L | A | 0.0000 | |
| 326 | S | A | -0.4310 | |
| 327 | H | A | -0.8156 | |
| 328 | G | A | -1.2461 | |
| 329 | S | A | 0.0000 | |
| 330 | V | A | 0.0000 | |
| 331 | G | A | 0.0000 | |
| 332 | V | A | 0.0000 | |
| 333 | F | A | 0.0000 | |
| 334 | L | A | 0.0000 | |
| 335 | S | A | 0.0000 | |
| 336 | H | A | -0.0774 | |
| 337 | C | A | 0.0000 | |
| 338 | G | A | -0.0560 | |
| 339 | W | A | 0.0000 | |
| 340 | S | A | -0.2157 | |
| 341 | S | A | 0.0000 | |
| 342 | V | A | 0.0000 | |
| 343 | M | A | 0.0000 | |
| 344 | E | A | 0.0000 | |
| 345 | G | A | 0.0000 | |
| 346 | V | A | 0.0000 | |
| 347 | Y | A | -0.3109 | |
| 348 | F | A | -0.0092 | |
| 349 | G | A | 0.0000 | |
| 350 | V | A | 0.0000 | |
| 351 | P | A | 0.0000 | |
| 352 | I | A | 0.0000 | |
| 353 | V | A | 0.0000 | |
| 354 | A | A | 0.0000 | |
| 355 | V | A | 0.0000 | |
| 356 | P | A | 0.0000 | |
| 357 | V | A | 0.4232 | |
| 358 | H | A | 0.4319 | |
| 359 | L | A | 1.1660 | |
| 360 | D | A | 0.4126 | |
| 361 | Q | A | 0.0000 | |
| 362 | P | A | 0.0000 | |
| 363 | L | A | 0.0000 | |
| 364 | N | A | 0.0000 | |
| 365 | A | A | 0.0000 | |
| 366 | R | A | 0.0000 | |
| 367 | L | A | 0.0000 | |
| 368 | V | A | 0.0000 | |
| 369 | E | A | -1.2207 | |
| 370 | E | A | -1.1144 | |
| 371 | V | A | -0.6064 | |
| 372 | G | A | -1.1016 | |
| 373 | I | A | 0.0000 | |
| 374 | G | A | 0.0000 | |
| 375 | E | A | -1.3059 | |
| 376 | E | A | 0.0000 | |
| 377 | V | A | 0.0000 | |
| 378 | L | A | -0.4456 | |
| 379 | R | A | -1.8649 | |
| 380 | G | A | -2.3850 | |
| 381 | K | A | -3.0054 | |
| 382 | G | A | -2.4394 | |
| 383 | G | A | -2.5413 | |
| 384 | E | A | -3.0676 | |
| 385 | L | A | 0.0000 | |
| 386 | E | A | -2.6096 | |
| 387 | G | A | 0.0000 | |
| 388 | G | A | -1.6725 | |
| 389 | E | A | -1.6071 | |
| 390 | V | A | 0.0000 | |
| 391 | G | A | 0.0000 | |
| 392 | R | A | -2.3996 | |
| 393 | V | A | 0.0000 | |
| 394 | V | A | 0.0000 | |
| 395 | R | A | -3.1619 | |
| 396 | E | A | -2.8929 | |
| 397 | V | A | 0.0000 | |
| 398 | G | A | -1.7810 | |
| 399 | G | A | -2.0263 | |
| 400 | S | A | -2.1980 | |
| 401 | E | A | -2.9567 | |
| 402 | G | A | -2.2002 | |
| 403 | V | A | -2.3059 | |
| 404 | R | A | -2.7350 | |
| 405 | R | A | -3.8424 | |
| 406 | R | A | -3.0507 | |
| 407 | V | A | 0.0000 | |
| 408 | E | A | -3.5625 | |
| 409 | E | A | -3.8896 | |
| 410 | V | A | 0.0000 | |
| 411 | R | A | -3.0305 | |
| 412 | E | A | -3.8348 | |
| 413 | G | A | -3.2408 | |
| 414 | M | A | 0.0000 | |
| 415 | R | A | -3.3088 | |
| 416 | E | A | -3.8643 | |
| 417 | E | A | -3.6878 | |
| 418 | G | A | -3.0008 | |
| 419 | E | A | -3.8379 | |
| 420 | E | A | -3.9158 | |
| 421 | E | A | 0.0000 | |
| 422 | I | A | 0.0000 | |
| 423 | D | A | -3.2681 | |
| 424 | G | A | -2.2501 | |
| 425 | V | A | 0.0000 | |
| 426 | V | A | -1.8912 | |
| 427 | E | A | -2.6244 | |
| 428 | E | A | -2.0988 | |
| 429 | V | A | 0.0000 | |
| 430 | V | A | -1.3600 | |
| 431 | K | A | -2.2791 | |
| 432 | L | A | 0.0000 | |
| 433 | C | A | -1.5444 | |
| 434 | V | A | -2.4940 | |
| 435 | R | A | -3.4832 | |
| 436 | R | A | -3.3342 | |
| 437 | E | A | -3.1568 | |
| 438 | R | A | -3.3167 | |
| 439 | E | A | -3.1309 | |
| 440 | S | A | -1.8976 | |
| 441 | L | A | -0.4533 | |
| 442 | L | A | -0.0389 | |
| 443 | T | A | -0.6399 | |
| 444 | T | A | -0.6003 | |
| 445 | N | A | -1.4459 | |
| 446 | S | A | -0.6510 | |
| 447 | M | A | -0.2723 | |
| 448 | E | A | -1.9588 | |
| 449 | K | A | -1.4413 | |
| 450 | F | A | 0.7128 | |
| 451 | E | A | -0.6270 | |
| 452 | F | A | 0.6389 | |
| 453 | V | A | 0.1699 | |
| 454 | M | A | -1.1380 | |
| 455 | R | A | -2.3393 | |
| 456 | S | A | -1.8953 | |
| 457 | R | A | -3.2277 | |
| 458 | E | A | -3.7327 | |
| 459 | R | A | -3.4125 | |
| 460 | A | A | -1.8992 | |
| 461 | C | A | -0.7406 |
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 | -0.8982 | 3.0692 | View | CSV | PDB |
| 4.5 | -0.9746 | 3.0012 | View | CSV | PDB |
| 5.0 | -1.0708 | 2.9007 | View | CSV | PDB |
| 5.5 | -1.1679 | 2.7843 | View | CSV | PDB |
| 6.0 | -1.2474 | 2.6702 | View | CSV | PDB |
| 6.5 | -1.2947 | 2.5769 | View | CSV | PDB |
| 7.0 | -1.3065 | 2.5185 | View | CSV | PDB |
| 7.5 | -1.2938 | 2.4915 | View | CSV | PDB |
| 8.0 | -1.2689 | 2.5077 | View | CSV | PDB |
| 8.5 | -1.2373 | 2.7413 | View | CSV | PDB |
| 9.0 | -1.1998 | 2.9812 | 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