| Chain sequence(s) |
A: MGSSHHHHHHGSSMKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTNGIEENLYFQSNFRMTDSKANAFNAATQPLGQMANSAIQVHQGYSQAEVKEKEVNASIAANEKQKAEEAMNYNDNFMKDVLRLIEQYVSSHTHAMKAAFGVV
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] (00:00:02)
[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 globular. Max score is recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:17:20)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f66feafba8dc910/tmp/folded.pdb (00:17:20)
[INFO] Main: Simulation completed successfully. (00:25:32)
|
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 | 0.7454 | |
| 2 | G | A | -0.2549 | |
| 3 | S | A | -0.7019 | |
| 4 | S | A | -1.2288 | |
| 5 | H | A | -2.1564 | |
| 6 | H | A | -2.5081 | |
| 7 | H | A | -2.7513 | |
| 8 | H | A | -2.8070 | |
| 9 | H | A | -2.5900 | |
| 10 | H | A | -2.2741 | |
| 11 | G | A | -1.4914 | |
| 12 | S | A | -1.1098 | |
| 13 | S | A | -0.8617 | |
| 14 | M | A | -0.7283 | |
| 15 | K | A | -2.1565 | |
| 16 | I | A | -1.9099 | |
| 17 | E | A | -3.1434 | |
| 18 | E | A | -3.1996 | |
| 19 | G | A | -2.0256 | |
| 20 | K | A | -2.0147 | |
| 21 | L | A | 0.0000 | |
| 22 | V | A | -0.2943 | |
| 23 | I | A | 0.0000 | |
| 24 | W | A | 0.0000 | |
| 25 | I | A | 0.0000 | |
| 26 | N | A | -2.0783 | |
| 27 | G | A | -2.3083 | |
| 28 | D | A | -2.3874 | |
| 29 | K | A | -2.0074 | |
| 30 | G | A | 0.0000 | |
| 31 | Y | A | -1.4984 | |
| 32 | N | A | -1.9861 | |
| 33 | G | A | 0.0000 | |
| 34 | L | A | 0.0000 | |
| 35 | A | A | -1.8329 | |
| 36 | E | A | -3.0855 | |
| 37 | V | A | 0.0000 | |
| 38 | G | A | 0.0000 | |
| 39 | K | A | -4.2230 | |
| 40 | K | A | -3.9623 | |
| 41 | F | A | 0.0000 | |
| 42 | E | A | -4.0231 | |
| 43 | K | A | -4.1505 | |
| 44 | D | A | -3.5229 | |
| 45 | T | A | -2.2929 | |
| 46 | G | A | -2.4152 | |
| 47 | I | A | -2.2133 | |
| 48 | K | A | -2.4688 | |
| 49 | V | A | 0.0000 | |
| 50 | T | A | -0.6353 | |
| 51 | V | A | -0.5331 | |
| 52 | E | A | -1.3480 | |
| 53 | H | A | -2.1876 | |
| 54 | P | A | -2.1396 | |
| 55 | D | A | -3.3178 | |
| 56 | K | A | -3.4776 | |
| 57 | L | A | 0.0000 | |
| 58 | E | A | -2.2740 | |
| 59 | E | A | -3.0504 | |
| 60 | K | A | -2.5935 | |
| 61 | F | A | 0.0000 | |
| 62 | P | A | -1.3166 | |
| 63 | Q | A | -1.6999 | |
| 64 | V | A | -0.9253 | |
| 65 | A | A | 0.0000 | |
| 66 | A | A | -0.4426 | |
| 67 | T | A | -0.5062 | |
| 68 | G | A | -0.5577 | |
| 69 | D | A | 0.0000 | |
| 70 | G | A | 0.0000 | |
| 71 | P | A | 0.0000 | |
| 72 | D | A | 0.0000 | |
| 73 | I | A | 0.0000 | |
| 74 | I | A | 0.0000 | |
| 75 | F | A | 0.0000 | |
| 76 | W | A | -0.2428 | |
| 77 | A | A | -0.4410 | |
| 78 | H | A | 0.0000 | |
| 79 | D | A | -0.8387 | |
| 80 | R | A | -1.3593 | |
| 81 | F | A | 0.0000 | |
| 82 | G | A | 0.0000 | |
| 83 | G | A | -1.1130 | |
| 84 | Y | A | 0.0000 | |
| 85 | A | A | -1.5267 | |
| 86 | Q | A | -1.6475 | |
| 87 | S | A | -1.0667 | |
| 88 | G | A | -1.1717 | |
| 89 | L | A | 0.0000 | |
| 90 | L | A | 0.0000 | |
| 91 | A | A | -1.1320 | |
| 92 | E | A | -2.1971 | |
| 93 | I | A | 0.0000 | |
| 94 | T | A | -1.3318 | |
| 95 | P | A | 0.0000 | |
| 96 | D | A | -2.9044 | |
| 97 | K | A | -3.2249 | |
| 98 | A | A | -2.1959 | |
| 99 | F | A | 0.0000 | |
| 100 | Q | A | -2.4842 | |
| 101 | D | A | -3.1225 | |
| 102 | K | A | -2.2976 | |
| 103 | L | A | 0.0000 | |
| 104 | Y | A | -0.9081 | |
| 105 | P | A | -0.8921 | |
| 106 | F | A | -0.3768 | |
| 107 | T | A | 0.0000 | |
| 108 | W | A | 0.0000 | |
| 109 | D | A | -1.3858 | |
| 110 | A | A | 0.0000 | |
| 111 | V | A | 0.0000 | |
| 112 | R | A | -2.1326 | |
| 113 | Y | A | -1.9052 | |
| 114 | N | A | -2.3500 | |
| 115 | G | A | -2.2110 | |
| 116 | K | A | -2.2470 | |
| 117 | L | A | -1.4732 | |
| 118 | I | A | 0.0000 | |
| 119 | A | A | 0.0000 | |
| 120 | Y | A | 0.0000 | |
| 121 | P | A | 0.0000 | |
| 122 | I | A | 0.0000 | |
| 123 | A | A | 0.0000 | |
| 124 | V | A | 0.0000 | |
| 125 | E | A | -0.8183 | |
| 126 | A | A | 0.0000 | |
| 127 | L | A | 0.0000 | |
| 128 | S | A | 0.0000 | |
| 129 | L | A | 0.0000 | |
| 130 | I | A | 0.0000 | |
| 131 | Y | A | -0.5047 | |
| 132 | N | A | 0.0000 | |
| 133 | K | A | -2.0030 | |
| 134 | D | A | -2.2775 | |
| 135 | L | A | -1.2213 | |
| 136 | L | A | 0.0000 | |
| 137 | P | A | -1.5667 | |
| 138 | N | A | -1.9117 | |
| 139 | P | A | -1.0827 | |
| 140 | P | A | 0.0000 | |
| 141 | K | A | -2.0541 | |
| 142 | T | A | -1.7480 | |
| 143 | W | A | 0.0000 | |
| 144 | E | A | -1.6489 | |
| 145 | E | A | -1.1879 | |
| 146 | I | A | 0.0000 | |
| 147 | P | A | -1.3469 | |
| 148 | A | A | -1.1737 | |
| 149 | L | A | -1.3103 | |
| 150 | D | A | 0.0000 | |
| 151 | K | A | -3.3228 | |
| 152 | E | A | -3.3182 | |
| 153 | L | A | 0.0000 | |
| 154 | K | A | -2.9996 | |
| 155 | A | A | -2.4457 | |
| 156 | K | A | -2.9673 | |
| 157 | G | A | -2.5710 | |
| 158 | K | A | -2.6176 | |
| 159 | S | A | -1.7787 | |
| 160 | A | A | 0.0000 | |
| 161 | L | A | 0.0000 | |
| 162 | M | A | -0.1207 | |
| 163 | F | A | 0.0000 | |
| 164 | N | A | 0.0000 | |
| 165 | L | A | 0.0000 | |
| 166 | Q | A | -1.1310 | |
| 167 | E | A | -0.7247 | |
| 168 | P | A | 0.0000 | |
| 169 | Y | A | -0.0708 | |
| 170 | F | A | 0.0000 | |
| 171 | T | A | 0.0000 | |
| 172 | W | A | 0.0000 | |
| 173 | P | A | 0.0000 | |
| 174 | L | A | 0.0000 | |
| 175 | I | A | 0.0000 | |
| 176 | A | A | 0.0000 | |
| 177 | A | A | 0.0000 | |
| 178 | D | A | -1.6751 | |
| 179 | G | A | -0.8103 | |
| 180 | G | A | 0.0000 | |
| 181 | Y | A | -0.0807 | |
| 182 | A | A | 0.0000 | |
| 183 | F | A | 0.0000 | |
| 184 | K | A | -1.7986 | |
| 185 | Y | A | -1.7002 | |
| 186 | E | A | -2.9153 | |
| 187 | N | A | -2.7262 | |
| 188 | G | A | -2.4573 | |
| 189 | K | A | -2.7718 | |
| 190 | Y | A | -1.8217 | |
| 191 | D | A | -2.0841 | |
| 192 | I | A | -1.1946 | |
| 193 | K | A | -2.1037 | |
| 194 | D | A | -1.5830 | |
| 195 | V | A | 0.0000 | |
| 196 | G | A | 0.0000 | |
| 197 | V | A | 0.0000 | |
| 198 | D | A | -1.5127 | |
| 199 | N | A | -1.0027 | |
| 200 | A | A | -0.6668 | |
| 201 | G | A | 0.0000 | |
| 202 | A | A | 0.0000 | |
| 203 | K | A | -1.0815 | |
| 204 | A | A | -0.6733 | |
| 205 | G | A | 0.0000 | |
| 206 | L | A | 0.0000 | |
| 207 | T | A | -0.3262 | |
| 208 | F | A | -0.2974 | |
| 209 | L | A | 0.0000 | |
| 210 | V | A | -0.8314 | |
| 211 | D | A | -1.6110 | |
| 212 | L | A | 0.0000 | |
| 213 | I | A | -2.1648 | |
| 214 | K | A | -2.8679 | |
| 215 | N | A | -2.4308 | |
| 216 | K | A | -2.9952 | |
| 217 | H | A | 0.0000 | |
| 218 | M | A | 0.0000 | |
| 219 | N | A | -2.4993 | |
| 220 | A | A | -1.9795 | |
| 221 | D | A | -2.2006 | |
| 222 | T | A | 0.0000 | |
| 223 | D | A | -0.8735 | |
| 224 | Y | A | 0.2200 | |
| 225 | S | A | 0.3260 | |
| 226 | I | A | 0.8174 | |
| 227 | A | A | 0.0000 | |
| 228 | E | A | -0.4161 | |
| 229 | A | A | -0.6027 | |
| 230 | A | A | 0.0000 | |
| 231 | F | A | 0.0000 | |
| 232 | N | A | -2.0840 | |
| 233 | K | A | -2.5925 | |
| 234 | G | A | -2.2535 | |
| 235 | E | A | -2.5757 | |
| 236 | T | A | 0.0000 | |
| 237 | A | A | 0.0000 | |
| 238 | M | A | 0.0000 | |
| 239 | T | A | 0.0000 | |
| 240 | I | A | 0.0000 | |
| 241 | N | A | 0.0000 | |
| 242 | G | A | 0.0000 | |
| 243 | P | A | -0.0494 | |
| 244 | W | A | 0.1576 | |
| 245 | A | A | 0.0000 | |
| 246 | W | A | 0.0000 | |
| 247 | S | A | -1.1469 | |
| 248 | N | A | -1.8987 | |
| 249 | I | A | 0.0000 | |
| 250 | D | A | -2.3919 | |
| 251 | T | A | -1.7045 | |
| 252 | S | A | -2.0576 | |
| 253 | K | A | -2.6284 | |
| 254 | V | A | -2.0838 | |
| 255 | N | A | -1.8237 | |
| 256 | Y | A | -1.1515 | |
| 257 | G | A | -0.5616 | |
| 258 | V | A | 0.0000 | |
| 259 | T | A | -0.2436 | |
| 260 | V | A | -0.2053 | |
| 261 | L | A | 0.0000 | |
| 262 | P | A | 0.0000 | |
| 263 | T | A | -1.4833 | |
| 264 | F | A | 0.0000 | |
| 265 | K | A | -2.4800 | |
| 266 | G | A | -2.0374 | |
| 267 | Q | A | -1.8693 | |
| 268 | P | A | -1.3076 | |
| 269 | S | A | 0.0000 | |
| 270 | K | A | -1.0998 | |
| 271 | P | A | 0.0000 | |
| 272 | F | A | 0.0000 | |
| 273 | V | A | 0.0000 | |
| 274 | G | A | -0.4089 | |
| 275 | V | A | 0.0000 | |
| 276 | L | A | 0.0000 | |
| 277 | S | A | 0.0000 | |
| 278 | A | A | 0.0000 | |
| 279 | G | A | 0.0000 | |
| 280 | I | A | 0.0000 | |
| 281 | N | A | 0.0000 | |
| 282 | A | A | -0.4917 | |
| 283 | A | A | -0.3339 | |
| 284 | S | A | 0.0000 | |
| 285 | P | A | -1.4162 | |
| 286 | N | A | 0.0000 | |
| 287 | K | A | -1.9996 | |
| 288 | E | A | -2.3686 | |
| 289 | L | A | -1.3310 | |
| 290 | A | A | 0.0000 | |
| 291 | K | A | -1.8762 | |
| 292 | E | A | -1.9976 | |
| 293 | F | A | 0.0000 | |
| 294 | L | A | 0.0000 | |
| 295 | E | A | -1.2180 | |
| 296 | N | A | -1.6701 | |
| 297 | Y | A | -1.4002 | |
| 298 | L | A | 0.0000 | |
| 299 | L | A | 0.0000 | |
| 300 | T | A | -1.6984 | |
| 301 | D | A | -2.4096 | |
| 302 | E | A | -2.5687 | |
| 303 | G | A | 0.0000 | |
| 304 | L | A | 0.0000 | |
| 305 | E | A | -2.3809 | |
| 306 | A | A | -2.3589 | |
| 307 | V | A | 0.0000 | |
| 308 | N | A | -2.0070 | |
| 309 | K | A | -2.6688 | |
| 310 | D | A | -2.4636 | |
| 311 | K | A | -2.1813 | |
| 312 | P | A | -1.2365 | |
| 313 | L | A | -0.6747 | |
| 314 | G | A | 0.0000 | |
| 315 | A | A | 0.0000 | |
| 316 | V | A | 0.0000 | |
| 317 | A | A | 0.0000 | |
| 318 | L | A | 0.0000 | |
| 319 | K | A | -1.9949 | |
| 320 | S | A | -1.8415 | |
| 321 | Y | A | 0.0000 | |
| 322 | E | A | 0.0000 | |
| 323 | E | A | -3.2233 | |
| 324 | E | A | -3.3704 | |
| 325 | L | A | -2.1273 | |
| 326 | A | A | -2.1262 | |
| 327 | K | A | -2.7994 | |
| 328 | D | A | -1.8243 | |
| 329 | P | A | -1.0463 | |
| 330 | R | A | -0.8986 | |
| 331 | I | A | -1.1416 | |
| 332 | A | A | -1.3027 | |
| 333 | A | A | 0.0000 | |
| 334 | T | A | 0.0000 | |
| 335 | M | A | 0.0000 | |
| 336 | E | A | -2.0338 | |
| 337 | N | A | 0.0000 | |
| 338 | A | A | 0.0000 | |
| 339 | Q | A | -2.1501 | |
| 340 | K | A | -1.9761 | |
| 341 | G | A | -1.2925 | |
| 342 | E | A | -0.4487 | |
| 343 | I | A | -0.2673 | |
| 344 | M | A | 0.1006 | |
| 345 | P | A | 0.0000 | |
| 346 | N | A | 0.0000 | |
| 347 | I | A | -0.4184 | |
| 348 | P | A | -0.6586 | |
| 349 | Q | A | -0.4662 | |
| 350 | M | A | 0.0000 | |
| 351 | S | A | 0.0916 | |
| 352 | A | A | -0.1801 | |
| 353 | F | A | 0.0000 | |
| 354 | W | A | 0.4834 | |
| 355 | Y | A | 1.0569 | |
| 356 | A | A | 0.0000 | |
| 357 | V | A | 0.0000 | |
| 358 | R | A | -0.3330 | |
| 359 | T | A | -0.1447 | |
| 360 | A | A | 0.0000 | |
| 361 | V | A | 0.0000 | |
| 362 | I | A | -0.7259 | |
| 363 | N | A | -1.2840 | |
| 364 | A | A | 0.0000 | |
| 365 | A | A | -1.2089 | |
| 366 | S | A | -1.5563 | |
| 367 | G | A | -1.6826 | |
| 368 | R | A | -2.4549 | |
| 369 | Q | A | -2.1971 | |
| 370 | T | A | -1.8913 | |
| 371 | V | A | -1.8165 | |
| 372 | D | A | -3.1985 | |
| 373 | E | A | -3.4906 | |
| 374 | A | A | 0.0000 | |
| 375 | L | A | 0.0000 | |
| 376 | K | A | -3.2537 | |
| 377 | D | A | -2.8353 | |
| 378 | A | A | 0.0000 | |
| 379 | Q | A | -1.7734 | |
| 380 | T | A | -1.8582 | |
| 381 | N | A | -2.3618 | |
| 382 | G | A | 0.0000 | |
| 383 | I | A | 0.0000 | |
| 384 | E | A | -1.5558 | |
| 385 | E | A | -1.3544 | |
| 386 | N | A | -1.1207 | |
| 387 | L | A | 0.0000 | |
| 388 | Y | A | -0.0745 | |
| 389 | F | A | 0.6474 | |
| 390 | Q | A | -0.6782 | |
| 391 | S | A | -0.7789 | |
| 392 | N | A | -0.6707 | |
| 393 | F | A | 0.1390 | |
| 394 | R | A | -1.9445 | |
| 395 | M | A | -1.4001 | |
| 396 | T | A | -1.6525 | |
| 397 | D | A | -2.3841 | |
| 398 | S | A | -2.2277 | |
| 399 | K | A | -2.2866 | |
| 400 | A | A | -1.8372 | |
| 401 | N | A | -2.0943 | |
| 402 | A | A | -1.1425 | |
| 403 | F | A | -0.1535 | |
| 404 | N | A | -1.3953 | |
| 405 | A | A | -0.8184 | |
| 406 | A | A | -0.0999 | |
| 407 | T | A | -0.4206 | |
| 408 | Q | A | -1.1997 | |
| 409 | P | A | -0.6128 | |
| 410 | L | A | 0.3470 | |
| 411 | G | A | -0.6561 | |
| 412 | Q | A | -1.0139 | |
| 413 | M | A | 0.3848 | |
| 414 | A | A | 0.1015 | |
| 415 | N | A | -0.8389 | |
| 416 | S | A | -0.3161 | |
| 417 | A | A | 0.1508 | |
| 418 | I | A | 0.7443 | |
| 419 | Q | A | -0.6301 | |
| 420 | V | A | 0.2356 | |
| 421 | H | A | -0.7309 | |
| 422 | Q | A | -1.3147 | |
| 423 | G | A | -0.9110 | |
| 424 | Y | A | -0.0983 | |
| 425 | S | A | -1.0199 | |
| 426 | Q | A | -1.6547 | |
| 427 | A | A | -1.5090 | |
| 428 | E | A | -2.5466 | |
| 429 | V | A | -0.9329 | |
| 430 | K | A | -2.6072 | |
| 431 | E | A | -2.6465 | |
| 432 | K | A | -3.1829 | |
| 433 | E | A | -2.5290 | |
| 434 | V | A | -0.1665 | |
| 435 | N | A | -1.0937 | |
| 436 | A | A | -0.6088 | |
| 437 | S | A | -0.3194 | |
| 438 | I | A | 0.0458 | |
| 439 | A | A | -1.2702 | |
| 440 | A | A | -1.9483 | |
| 441 | N | A | -3.1500 | |
| 442 | E | A | -4.2063 | |
| 443 | K | A | -4.3487 | |
| 444 | Q | A | -4.3966 | |
| 445 | K | A | -4.5159 | |
| 446 | A | A | -3.1110 | |
| 447 | E | A | -3.2168 | |
| 448 | E | A | -3.3109 | |
| 449 | A | A | -1.9311 | |
| 450 | M | A | -1.2215 | |
| 451 | N | A | -2.1140 | |
| 452 | Y | A | -0.6001 | |
| 453 | N | A | -1.7554 | |
| 454 | D | A | -2.6548 | |
| 455 | N | A | -1.9441 | |
| 456 | F | A | -0.1998 | |
| 457 | M | A | -0.8598 | |
| 458 | K | A | -1.9139 | |
| 459 | D | A | -2.1798 | |
| 460 | V | A | -0.4954 | |
| 461 | L | A | -0.4738 | |
| 462 | R | A | -1.7861 | |
| 463 | L | A | 0.1811 | |
| 464 | I | A | 0.2457 | |
| 465 | E | A | -1.6129 | |
| 466 | Q | A | -1.0938 | |
| 467 | Y | A | 0.3550 | |
| 468 | V | A | 0.2463 | |
| 469 | S | A | -0.5692 | |
| 470 | S | A | -0.9712 | |
| 471 | H | A | -1.1717 | |
| 472 | T | A | -0.8653 | |
| 473 | H | A | -0.9873 | |
| 474 | A | A | -0.6145 | |
| 475 | M | A | 0.0361 | |
| 476 | K | A | 0.0306 | |
| 477 | A | A | 0.3866 | |
| 478 | A | A | 0.8165 | |
| 479 | F | A | 2.1750 | |
| 480 | G | A | 1.5755 | |
| 481 | V | A | 2.6030 | |
| 482 | V | A | 2.5358 |
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 | -0.8912 | 4.5289 | View | CSV | PDB |
| 4.5 | -0.9722 | 4.5396 | View | CSV | PDB |
| 5.0 | -1.0686 | 4.5663 | View | CSV | PDB |
| 5.5 | -1.1592 | 4.6193 | View | CSV | PDB |
| 6.0 | -1.2207 | 4.7021 | View | CSV | PDB |
| 6.5 | -1.2386 | 4.8064 | View | CSV | PDB |
| 7.0 | -1.216 | 4.9203 | View | CSV | PDB |
| 7.5 | -1.1675 | 5.0372 | View | CSV | PDB |
| 8.0 | -1.1054 | 5.1549 | View | CSV | PDB |
| 8.5 | -1.0334 | 5.2724 | View | CSV | PDB |
| 9.0 | -0.9506 | 5.3881 | View | CSV | PDB |