| Chain sequence(s) |
A: MKLTLTPPLTPSHWMRSTDLADATSAPLVGTHSADVAIVGGGFVGLWTAITLKQLEPDARVLLLEQDVCGGGASGRNGGFVMSWWPKIGTLLGFCSEAQARFLGESAERAIQELGEFCARHDIDAHFQQKGWLWTATTAHHLDAWNDTLAACERLGVSPFERLDASEVARRTGSPVHLAGVFERSNATVQPALLVQGMRRVALALGVEIHERCGVSQIVPGQPAQLLSAGARVQAKAVVLATNAWSAALPRLSRLIVPVNSSIAVTEAIPQRLERIGWTGGEAITDSQLMVDYYRTTRDGRIAFGKGTGALSYGSRIGRVFDVDRESLALTEADFRRTYPSLGDIPLVDGWSGPIDRTYDSLPVFGRLHENIHYGIGWSGNGVGPSRLGGRILASLALGRDDPWSRCPLVERRCRSFPPEPLRYLGGSLVRNAVLRKERAELAGTAPSATDRFLARFAPAGLEDKS
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 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 (00:03:39)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/654abed9c0e6a2b/tmp/folded.pdb (00:03:39)
[INFO] Main: Simulation completed successfully. (00:05:44)
|
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 | -0.7103 | |
| 2 | K | A | -1.4886 | |
| 3 | L | A | 0.0000 | |
| 4 | T | A | -0.2291 | |
| 5 | L | A | 0.4907 | |
| 6 | T | A | 0.0018 | |
| 7 | P | A | -0.3806 | |
| 8 | P | A | -0.5508 | |
| 9 | L | A | -0.4717 | |
| 10 | T | A | -0.5224 | |
| 11 | P | A | -0.6452 | |
| 12 | S | A | 0.0000 | |
| 13 | H | A | -0.7348 | |
| 14 | W | A | 0.0000 | |
| 15 | M | A | -1.1308 | |
| 16 | R | A | -2.0061 | |
| 17 | S | A | -1.3108 | |
| 18 | T | A | -1.7126 | |
| 19 | D | A | -2.6979 | |
| 20 | L | A | 0.0000 | |
| 21 | A | A | -1.6191 | |
| 22 | D | A | -2.3334 | |
| 23 | A | A | -1.3605 | |
| 24 | T | A | -1.0864 | |
| 25 | S | A | -0.5699 | |
| 26 | A | A | -0.1509 | |
| 27 | P | A | -0.4202 | |
| 28 | L | A | 0.0000 | |
| 29 | V | A | 1.2002 | |
| 30 | G | A | 0.0945 | |
| 31 | T | A | -0.5002 | |
| 32 | H | A | -0.5886 | |
| 33 | S | A | -1.1856 | |
| 34 | A | A | 0.0000 | |
| 35 | D | A | -1.6011 | |
| 36 | V | A | 0.0000 | |
| 37 | A | A | 0.0000 | |
| 38 | I | A | 0.0000 | |
| 39 | V | A | 0.0000 | |
| 40 | G | A | -0.2558 | |
| 41 | G | A | 0.0000 | |
| 42 | G | A | -0.1943 | |
| 43 | F | A | 0.0000 | |
| 44 | V | A | 0.0000 | |
| 45 | G | A | 0.0000 | |
| 46 | L | A | 0.0000 | |
| 47 | W | A | 0.0000 | |
| 48 | T | A | 0.0000 | |
| 49 | A | A | 0.0000 | |
| 50 | I | A | 0.0000 | |
| 51 | T | A | 0.0000 | |
| 52 | L | A | 0.0000 | |
| 53 | K | A | -1.4931 | |
| 54 | Q | A | -1.5349 | |
| 55 | L | A | -0.9378 | |
| 56 | E | A | -2.1350 | |
| 57 | P | A | -2.0521 | |
| 58 | D | A | -2.6329 | |
| 59 | A | A | -1.9653 | |
| 60 | R | A | -1.8112 | |
| 61 | V | A | 0.0000 | |
| 62 | L | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | L | A | 0.0000 | |
| 65 | E | A | -0.8959 | |
| 66 | Q | A | -0.9704 | |
| 67 | D | A | -1.0867 | |
| 68 | V | A | 0.0000 | |
| 69 | C | A | 0.0000 | |
| 70 | G | A | 0.0000 | |
| 71 | G | A | -0.2576 | |
| 72 | G | A | -0.2791 | |
| 73 | A | A | -0.1772 | |
| 74 | S | A | -0.1880 | |
| 75 | G | A | 0.0000 | |
| 76 | R | A | 0.0000 | |
| 77 | N | A | -0.3256 | |
| 78 | G | A | -0.1455 | |
| 79 | G | A | 0.0000 | |
| 80 | F | A | 0.0343 | |
| 81 | V | A | 0.0000 | |
| 82 | M | A | 0.0000 | |
| 83 | S | A | 0.0000 | |
| 84 | W | A | 0.0000 | |
| 85 | W | A | 0.0000 | |
| 86 | P | A | 0.0000 | |
| 87 | K | A | 0.0000 | |
| 88 | I | A | 0.0000 | |
| 89 | G | A | -0.7144 | |
| 90 | T | A | -0.1147 | |
| 91 | L | A | 0.0000 | |
| 92 | L | A | -0.2730 | |
| 93 | G | A | -0.1362 | |
| 94 | F | A | 0.1465 | |
| 95 | C | A | 0.0000 | |
| 96 | S | A | -0.9993 | |
| 97 | E | A | -2.2374 | |
| 98 | A | A | -1.1208 | |
| 99 | Q | A | -1.0903 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -1.4873 | |
| 102 | F | A | -0.5718 | |
| 103 | L | A | 0.0000 | |
| 104 | G | A | 0.0000 | |
| 105 | E | A | -1.5506 | |
| 106 | S | A | -1.0239 | |
| 107 | A | A | 0.0000 | |
| 108 | E | A | -1.7600 | |
| 109 | R | A | -1.9462 | |
| 110 | A | A | 0.0000 | |
| 111 | I | A | 0.0000 | |
| 112 | Q | A | -1.8074 | |
| 113 | E | A | -1.2330 | |
| 114 | L | A | 0.0000 | |
| 115 | G | A | -1.0591 | |
| 116 | E | A | -1.4780 | |
| 117 | F | A | 0.0000 | |
| 118 | C | A | 0.0000 | |
| 119 | A | A | -1.9417 | |
| 120 | R | A | -2.6200 | |
| 121 | H | A | -2.5212 | |
| 122 | D | A | -2.9550 | |
| 123 | I | A | 0.0000 | |
| 124 | D | A | -2.2602 | |
| 125 | A | A | 0.0000 | |
| 126 | H | A | -1.1501 | |
| 127 | F | A | -0.8129 | |
| 128 | Q | A | -1.2828 | |
| 129 | Q | A | -2.0434 | |
| 130 | K | A | -2.2364 | |
| 131 | G | A | 0.0000 | |
| 132 | W | A | 0.0000 | |
| 133 | L | A | 0.0000 | |
| 134 | W | A | 0.0000 | |
| 135 | T | A | 0.0000 | |
| 136 | A | A | 0.0000 | |
| 137 | T | A | 0.3532 | |
| 138 | T | A | 0.0000 | |
| 139 | A | A | -0.1802 | |
| 140 | H | A | -0.9124 | |
| 141 | H | A | 0.0000 | |
| 142 | L | A | 0.1185 | |
| 143 | D | A | -1.1421 | |
| 144 | A | A | 0.0000 | |
| 145 | W | A | 0.0000 | |
| 146 | N | A | -1.6215 | |
| 147 | D | A | -2.5191 | |
| 148 | T | A | 0.0000 | |
| 149 | L | A | -1.7380 | |
| 150 | A | A | -1.8942 | |
| 151 | A | A | 0.0000 | |
| 152 | C | A | 0.0000 | |
| 153 | E | A | -3.0077 | |
| 154 | R | A | -3.1743 | |
| 155 | L | A | 0.0000 | |
| 156 | G | A | -1.7353 | |
| 157 | V | A | -1.2531 | |
| 158 | S | A | -1.0171 | |
| 159 | P | A | -0.9859 | |
| 160 | F | A | 0.0000 | |
| 161 | E | A | -1.8924 | |
| 162 | R | A | -2.6182 | |
| 163 | L | A | -1.8112 | |
| 164 | D | A | -2.1011 | |
| 165 | A | A | -0.8954 | |
| 166 | S | A | -1.3436 | |
| 167 | E | A | -1.8894 | |
| 168 | V | A | 0.0000 | |
| 169 | A | A | -1.2159 | |
| 170 | R | A | -2.2538 | |
| 171 | R | A | -1.3395 | |
| 172 | T | A | 0.0000 | |
| 173 | G | A | -1.3228 | |
| 174 | S | A | 0.0000 | |
| 175 | P | A | -0.2573 | |
| 176 | V | A | 0.2008 | |
| 177 | H | A | 0.0000 | |
| 178 | L | A | 0.7269 | |
| 179 | A | A | -0.4121 | |
| 180 | G | A | 0.0000 | |
| 181 | V | A | 0.0000 | |
| 182 | F | A | 0.0000 | |
| 183 | E | A | 0.0000 | |
| 184 | R | A | -2.4732 | |
| 185 | S | A | -1.8017 | |
| 186 | N | A | 0.0000 | |
| 187 | A | A | 0.0000 | |
| 188 | T | A | 0.0000 | |
| 189 | V | A | 0.0000 | |
| 190 | Q | A | 0.0000 | |
| 191 | P | A | 0.0000 | |
| 192 | A | A | 0.0000 | |
| 193 | L | A | -0.5673 | |
| 194 | L | A | 0.0000 | |
| 195 | V | A | 0.0000 | |
| 196 | Q | A | -1.1903 | |
| 197 | G | A | 0.0000 | |
| 198 | M | A | 0.0000 | |
| 199 | R | A | 0.0000 | |
| 200 | R | A | -1.0911 | |
| 201 | V | A | 0.0000 | |
| 202 | A | A | 0.0000 | |
| 203 | L | A | 0.2500 | |
| 204 | A | A | 0.2032 | |
| 205 | L | A | 0.0670 | |
| 206 | G | A | -0.4087 | |
| 207 | V | A | 0.0000 | |
| 208 | E | A | -0.6255 | |
| 209 | I | A | 0.0000 | |
| 210 | H | A | -0.6059 | |
| 211 | E | A | 0.0000 | |
| 212 | R | A | -1.9457 | |
| 213 | C | A | 0.0000 | |
| 214 | G | A | 0.0000 | |
| 215 | V | A | 0.0000 | |
| 216 | S | A | -0.3314 | |
| 217 | Q | A | -0.7683 | |
| 218 | I | A | 0.0000 | |
| 219 | V | A | -0.0005 | |
| 220 | P | A | -0.5285 | |
| 221 | G | A | -1.3095 | |
| 222 | Q | A | -2.1212 | |
| 223 | P | A | -1.7765 | |
| 224 | A | A | 0.0000 | |
| 225 | Q | A | -1.0099 | |
| 226 | L | A | 0.0000 | |
| 227 | L | A | -0.5912 | |
| 228 | S | A | -0.2578 | |
| 229 | A | A | -0.2554 | |
| 230 | G | A | -0.0256 | |
| 231 | A | A | 0.0000 | |
| 232 | R | A | -1.1971 | |
| 233 | V | A | 0.0000 | |
| 234 | Q | A | -1.5372 | |
| 235 | A | A | 0.0000 | |
| 236 | K | A | -2.3766 | |
| 237 | A | A | 0.0000 | |
| 238 | V | A | 0.0000 | |
| 239 | V | A | 0.0000 | |
| 240 | L | A | 0.0000 | |
| 241 | A | A | 0.0000 | |
| 242 | T | A | -0.1297 | |
| 243 | N | A | -0.1470 | |
| 244 | A | A | 0.0000 | |
| 245 | W | A | -0.0335 | |
| 246 | S | A | 0.0000 | |
| 247 | A | A | 0.0000 | |
| 248 | A | A | -0.7675 | |
| 249 | L | A | 0.0000 | |
| 250 | P | A | -1.5355 | |
| 251 | R | A | -2.1634 | |
| 252 | L | A | 0.0000 | |
| 253 | S | A | -1.2665 | |
| 254 | R | A | -1.9568 | |
| 255 | L | A | -1.1397 | |
| 256 | I | A | 0.0000 | |
| 257 | V | A | 0.0000 | |
| 258 | P | A | 0.0000 | |
| 259 | V | A | 0.0000 | |
| 260 | N | A | 0.0000 | |
| 261 | S | A | 0.0000 | |
| 262 | S | A | 0.0000 | |
| 263 | I | A | 0.0000 | |
| 264 | A | A | 0.0000 | |
| 265 | V | A | 0.0000 | |
| 266 | T | A | 0.0000 | |
| 267 | E | A | -0.8124 | |
| 268 | A | A | -1.2078 | |
| 269 | I | A | 0.0000 | |
| 270 | P | A | -2.3078 | |
| 271 | Q | A | -2.6798 | |
| 272 | R | A | -2.5452 | |
| 273 | L | A | 0.0000 | |
| 274 | E | A | -3.3831 | |
| 275 | R | A | -3.1917 | |
| 276 | I | A | -1.9061 | |
| 277 | G | A | -2.0820 | |
| 278 | W | A | 0.0000 | |
| 279 | T | A | -1.1825 | |
| 280 | G | A | -1.0187 | |
| 281 | G | A | -1.0432 | |
| 282 | E | A | 0.0000 | |
| 283 | A | A | 0.0000 | |
| 284 | I | A | 0.0000 | |
| 285 | T | A | 0.0000 | |
| 286 | D | A | 0.0000 | |
| 287 | S | A | 0.0000 | |
| 288 | Q | A | 0.0000 | |
| 289 | L | A | 0.5151 | |
| 290 | M | A | 0.0000 | |
| 291 | V | A | 0.4230 | |
| 292 | D | A | 0.0000 | |
| 293 | Y | A | 0.2160 | |
| 294 | Y | A | 0.0000 | |
| 295 | R | A | 0.0000 | |
| 296 | T | A | -0.7883 | |
| 297 | T | A | -1.4949 | |
| 298 | R | A | -2.6414 | |
| 299 | D | A | -2.4599 | |
| 300 | G | A | 0.0000 | |
| 301 | R | A | -1.2948 | |
| 302 | I | A | 0.0000 | |
| 303 | A | A | 0.0000 | |
| 304 | F | A | 0.0000 | |
| 305 | G | A | 0.0000 | |
| 306 | K | A | 0.0000 | |
| 307 | G | A | 0.1050 | |
| 308 | T | A | 0.0000 | |
| 309 | G | A | -0.0341 | |
| 310 | A | A | -0.2553 | |
| 311 | L | A | 0.3996 | |
| 312 | S | A | -0.2482 | |
| 313 | Y | A | 0.4246 | |
| 314 | G | A | -0.5330 | |
| 315 | S | A | 0.0000 | |
| 316 | R | A | -1.7874 | |
| 317 | I | A | 0.0000 | |
| 318 | G | A | -1.4867 | |
| 319 | R | A | -2.1889 | |
| 320 | V | A | -1.2633 | |
| 321 | F | A | 0.0000 | |
| 322 | D | A | -0.9552 | |
| 323 | V | A | -1.0146 | |
| 324 | D | A | -1.8910 | |
| 325 | R | A | -2.8350 | |
| 326 | E | A | -2.6495 | |
| 327 | S | A | 0.0000 | |
| 328 | L | A | -1.2635 | |
| 329 | A | A | -1.2059 | |
| 330 | L | A | -0.6390 | |
| 331 | T | A | 0.0000 | |
| 332 | E | A | -1.1123 | |
| 333 | A | A | -0.7902 | |
| 334 | D | A | 0.0000 | |
| 335 | F | A | 0.0000 | |
| 336 | R | A | -1.7824 | |
| 337 | R | A | -1.8937 | |
| 338 | T | A | 0.0000 | |
| 339 | Y | A | 0.0000 | |
| 340 | P | A | -1.2941 | |
| 341 | S | A | -1.0211 | |
| 342 | L | A | 0.0000 | |
| 343 | G | A | -1.7720 | |
| 344 | D | A | -2.0610 | |
| 345 | I | A | 0.0000 | |
| 346 | P | A | -0.5237 | |
| 347 | L | A | 0.0054 | |
| 348 | V | A | 0.6859 | |
| 349 | D | A | 0.0114 | |
| 350 | G | A | -0.3244 | |
| 351 | W | A | 0.0000 | |
| 352 | S | A | 0.0000 | |
| 353 | G | A | -0.2295 | |
| 354 | P | A | 0.0000 | |
| 355 | I | A | 0.0288 | |
| 356 | D | A | 0.0000 | |
| 357 | R | A | -0.2441 | |
| 358 | T | A | 0.0000 | |
| 359 | Y | A | -0.3460 | |
| 360 | D | A | -0.6492 | |
| 361 | S | A | 0.0000 | |
| 362 | L | A | 0.0000 | |
| 363 | P | A | 0.0000 | |
| 364 | V | A | 0.0000 | |
| 365 | F | A | 0.0000 | |
| 366 | G | A | 0.0000 | |
| 367 | R | A | -2.2081 | |
| 368 | L | A | 0.0000 | |
| 369 | H | A | -1.8015 | |
| 370 | E | A | -2.5961 | |
| 371 | N | A | -2.0458 | |
| 372 | I | A | 0.0000 | |
| 373 | H | A | 0.0000 | |
| 374 | Y | A | 0.0000 | |
| 375 | G | A | 0.0000 | |
| 376 | I | A | 0.0000 | |
| 377 | G | A | 0.0000 | |
| 378 | W | A | 0.0000 | |
| 379 | S | A | 0.0000 | |
| 380 | G | A | -0.4396 | |
| 381 | N | A | 0.0000 | |
| 382 | G | A | -0.2433 | |
| 383 | V | A | 0.0000 | |
| 384 | G | A | 0.0000 | |
| 385 | P | A | 0.0000 | |
| 386 | S | A | 0.0000 | |
| 387 | R | A | -0.4269 | |
| 388 | L | A | 0.0000 | |
| 389 | G | A | 0.0000 | |
| 390 | G | A | 0.0000 | |
| 391 | R | A | -0.2882 | |
| 392 | I | A | 0.0000 | |
| 393 | L | A | 0.0000 | |
| 394 | A | A | 0.0000 | |
| 395 | S | A | 0.0000 | |
| 396 | L | A | 0.0000 | |
| 397 | A | A | -0.8271 | |
| 398 | L | A | -0.7560 | |
| 399 | G | A | -1.3582 | |
| 400 | R | A | -2.1402 | |
| 401 | D | A | -2.7919 | |
| 402 | D | A | -1.9468 | |
| 403 | P | A | -1.4298 | |
| 404 | W | A | -1.1141 | |
| 405 | S | A | 0.0000 | |
| 406 | R | A | -2.5920 | |
| 407 | C | A | 0.0000 | |
| 408 | P | A | -0.9841 | |
| 409 | L | A | 0.0000 | |
| 410 | V | A | -1.5507 | |
| 411 | E | A | -2.7177 | |
| 412 | R | A | -1.9743 | |
| 413 | R | A | -2.6108 | |
| 414 | C | A | -2.1560 | |
| 415 | R | A | -2.4169 | |
| 416 | S | A | -1.5203 | |
| 417 | F | A | 0.0000 | |
| 418 | P | A | -0.3319 | |
| 419 | P | A | -0.3588 | |
| 420 | E | A | 0.0715 | |
| 421 | P | A | 0.7735 | |
| 422 | L | A | 1.7572 | |
| 423 | R | A | 0.0000 | |
| 424 | Y | A | 1.7897 | |
| 425 | L | A | 2.3589 | |
| 426 | G | A | 1.5499 | |
| 427 | G | A | 1.1781 | |
| 428 | S | A | 1.0661 | |
| 429 | L | A | 1.3992 | |
| 430 | V | A | 0.6952 | |
| 431 | R | A | 0.0239 | |
| 432 | N | A | -0.8577 | |
| 433 | A | A | 0.0000 | |
| 434 | V | A | 0.0000 | |
| 435 | L | A | -1.4131 | |
| 436 | R | A | -2.7447 | |
| 437 | K | A | -1.7370 | |
| 438 | E | A | 0.0000 | |
| 439 | R | A | -2.4852 | |
| 440 | A | A | -1.4974 | |
| 441 | E | A | 0.0000 | |
| 442 | L | A | -1.1022 | |
| 443 | A | A | -0.6136 | |
| 444 | G | A | -0.7664 | |
| 445 | T | A | -0.5339 | |
| 446 | A | A | -0.5105 | |
| 447 | P | A | 0.0000 | |
| 448 | S | A | -0.3630 | |
| 449 | A | A | 0.2071 | |
| 450 | T | A | 0.3583 | |
| 451 | D | A | 0.0000 | |
| 452 | R | A | -0.3365 | |
| 453 | F | A | 1.3315 | |
| 454 | L | A | 0.8068 | |
| 455 | A | A | -0.0411 | |
| 456 | R | A | -0.5751 | |
| 457 | F | A | 1.1178 | |
| 458 | A | A | 0.4009 | |
| 459 | P | A | 0.0822 | |
| 460 | A | A | -0.1520 | |
| 461 | G | A | -0.0380 | |
| 462 | L | A | -0.0130 | |
| 463 | E | A | 0.0000 | |
| 464 | D | A | -1.0004 | |
| 465 | K | A | -1.2387 | |
| 466 | S | A | -1.2365 |
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 | -0.4803 | 3.6277 | View | CSV | PDB |
| 4.5 | -0.523 | 3.602 | View | CSV | PDB |
| 5.0 | -0.5753 | 3.5617 | View | CSV | PDB |
| 5.5 | -0.6305 | 3.5131 | View | CSV | PDB |
| 6.0 | -0.6826 | 3.464 | View | CSV | PDB |
| 6.5 | -0.7265 | 3.422 | View | CSV | PDB |
| 7.0 | -0.7601 | 3.3942 | View | CSV | PDB |
| 7.5 | -0.7851 | 3.3805 | View | CSV | PDB |
| 8.0 | -0.8039 | 3.3752 | View | CSV | PDB |
| 8.5 | -0.8165 | 3.3733 | View | CSV | PDB |
| 9.0 | -0.822 | 3.3724 | 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