| Chain sequence(s) |
A: QSQNGKCEGCNPDKDEAPFFTNLGAAKDLAGLEKLMEERAGVKGEAIEIIPVVYTGKEGLSSQGCPIAKYVIRRASEKVKLIVLALVRPNHTCETAVQIIAIVLWDGIPKEKAEELYEKLTEILSKYGIPTNRRCSQNETRNCTCQGEDPETKGRSFSFGCSWSMYYNGCKFARSKKPRKFRLHGAEPKVEEELGKLLEELATEVAPLYAKLAPEAYANAVKDEEKAPDCRLGLKPGRPFSGVTCCLDFCAHSHRDQQNMDDTSTVVVSLNREDNREVGACPEQEQFHVFPEYVLSEVDAKGSKEGMEKKIRDGSIVELQSFRRRRVIRIGGGGGSGGGGSGGGGSVQEIEYWSDSEHNFEDPNTGGVAIDLQHGSILIECAKKVVHATTAVENPNCKNPTRISLVLYRHKNLFLPKHGRALWEAKCACKARKEEECGKNGSDHVSQKNHGKQEKREPTG
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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is globular. Max 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 (00:09:48)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/19b5c59fa50b2cb/tmp/folded.pdb (00:09:48)
[INFO] Main: Simulation completed successfully. (00:12:05)
|
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 | Q | A | -1.8308 | |
| 2 | S | A | -1.8452 | |
| 3 | Q | A | -2.2838 | |
| 4 | N | A | -2.3697 | |
| 5 | G | A | -2.4792 | |
| 6 | K | A | -2.9393 | |
| 7 | C | A | -2.5744 | |
| 8 | E | A | -2.8351 | |
| 9 | G | A | -1.9727 | |
| 10 | C | A | -2.1354 | |
| 11 | N | A | -2.8692 | |
| 12 | P | A | -2.9391 | |
| 13 | D | A | -3.6345 | |
| 14 | K | A | -3.6734 | |
| 15 | D | A | -2.9511 | |
| 16 | E | A | -2.6801 | |
| 17 | A | A | -0.9330 | |
| 18 | P | A | -0.3106 | |
| 19 | F | A | -0.0827 | |
| 20 | F | A | 0.0000 | |
| 21 | T | A | -0.2951 | |
| 22 | N | A | -0.9362 | |
| 23 | L | A | 0.0000 | |
| 24 | G | A | 0.0000 | |
| 25 | A | A | -0.8161 | |
| 26 | A | A | -2.0179 | |
| 27 | K | A | -3.0749 | |
| 28 | D | A | -2.3638 | |
| 29 | L | A | -1.4200 | |
| 30 | A | A | -1.5721 | |
| 31 | G | A | -1.8734 | |
| 32 | L | A | 0.0000 | |
| 33 | E | A | -2.0053 | |
| 34 | K | A | -2.5476 | |
| 35 | L | A | -1.4081 | |
| 36 | M | A | 0.0000 | |
| 37 | E | A | 0.0000 | |
| 38 | E | A | -2.8460 | |
| 39 | R | A | -1.7358 | |
| 40 | A | A | 0.0000 | |
| 41 | G | A | -1.5320 | |
| 42 | V | A | -1.9168 | |
| 43 | K | A | -3.1134 | |
| 44 | G | A | -2.4637 | |
| 45 | E | A | -3.2352 | |
| 46 | A | A | -2.7493 | |
| 47 | I | A | 0.0000 | |
| 48 | E | A | -1.2364 | |
| 49 | I | A | 0.0000 | |
| 50 | I | A | 0.0000 | |
| 51 | P | A | 0.0000 | |
| 52 | V | A | 0.0000 | |
| 53 | V | A | 0.8945 | |
| 54 | Y | A | -0.0437 | |
| 55 | T | A | -0.9938 | |
| 56 | G | A | -1.3976 | |
| 57 | K | A | -2.0204 | |
| 58 | E | A | -1.6426 | |
| 59 | G | A | 0.0000 | |
| 60 | L | A | -0.4353 | |
| 61 | S | A | 0.0000 | |
| 62 | S | A | -1.0048 | |
| 63 | Q | A | -1.3939 | |
| 64 | G | A | -1.1429 | |
| 65 | C | A | 0.0000 | |
| 66 | P | A | 0.0000 | |
| 67 | I | A | 0.0000 | |
| 68 | A | A | 0.0000 | |
| 69 | K | A | 0.0000 | |
| 70 | Y | A | 0.0000 | |
| 71 | V | A | 0.0000 | |
| 72 | I | A | 0.0000 | |
| 73 | R | A | -0.4226 | |
| 74 | R | A | -1.0967 | |
| 75 | A | A | -1.2844 | |
| 76 | S | A | -1.8949 | |
| 77 | E | A | -3.4277 | |
| 78 | K | A | -3.3460 | |
| 79 | V | A | 0.0000 | |
| 80 | K | A | -2.5976 | |
| 81 | L | A | 0.0000 | |
| 82 | I | A | 0.0000 | |
| 83 | V | A | 0.0000 | |
| 84 | L | A | 0.0000 | |
| 85 | A | A | 0.0000 | |
| 86 | L | A | 0.0000 | |
| 87 | V | A | 0.6082 | |
| 88 | R | A | 0.0000 | |
| 89 | P | A | -1.4669 | |
| 90 | N | A | -2.3092 | |
| 91 | H | A | 0.0000 | |
| 92 | T | A | -1.7774 | |
| 93 | C | A | -2.2560 | |
| 94 | E | A | -2.8180 | |
| 95 | T | A | -1.4408 | |
| 96 | A | A | 0.0000 | |
| 97 | V | A | 0.0000 | |
| 98 | Q | A | 0.0000 | |
| 99 | I | A | 0.0000 | |
| 100 | I | A | 0.0000 | |
| 101 | A | A | 0.0000 | |
| 102 | I | A | 0.0000 | |
| 103 | V | A | 0.0000 | |
| 104 | L | A | 0.0000 | |
| 105 | W | A | 0.0000 | |
| 106 | D | A | -2.4379 | |
| 107 | G | A | -1.2729 | |
| 108 | I | A | 0.0000 | |
| 109 | P | A | -1.9413 | |
| 110 | K | A | -3.0011 | |
| 111 | E | A | -3.2070 | |
| 112 | K | A | -2.5654 | |
| 113 | A | A | 0.0000 | |
| 114 | E | A | -3.1846 | |
| 115 | E | A | -2.9413 | |
| 116 | L | A | 0.0000 | |
| 117 | Y | A | 0.0000 | |
| 118 | E | A | -3.1344 | |
| 119 | K | A | -2.6534 | |
| 120 | L | A | 0.0000 | |
| 121 | T | A | 0.0000 | |
| 122 | E | A | -3.1402 | |
| 123 | I | A | -1.8209 | |
| 124 | L | A | 0.0000 | |
| 125 | S | A | -2.1572 | |
| 126 | K | A | -2.1590 | |
| 127 | Y | A | -1.0829 | |
| 128 | G | A | 0.0000 | |
| 129 | I | A | -0.2580 | |
| 130 | P | A | -0.3370 | |
| 131 | T | A | -0.9461 | |
| 132 | N | A | -1.9970 | |
| 133 | R | A | -2.1429 | |
| 134 | R | A | -2.9201 | |
| 135 | C | A | 0.0000 | |
| 136 | S | A | -1.7296 | |
| 137 | Q | A | -2.4216 | |
| 138 | N | A | 0.0000 | |
| 139 | E | A | -3.0493 | |
| 140 | T | A | -2.3811 | |
| 141 | R | A | -3.4627 | |
| 142 | N | A | -2.5993 | |
| 143 | C | A | 0.0000 | |
| 144 | T | A | -1.4606 | |
| 145 | C | A | 0.0000 | |
| 146 | Q | A | 0.0000 | |
| 147 | G | A | -2.4901 | |
| 148 | E | A | -2.9185 | |
| 149 | D | A | -3.0047 | |
| 150 | P | A | -2.3965 | |
| 151 | E | A | -3.0164 | |
| 152 | T | A | -2.8452 | |
| 153 | K | A | -2.6613 | |
| 154 | G | A | 0.0000 | |
| 155 | R | A | -1.1740 | |
| 156 | S | A | 0.0000 | |
| 157 | F | A | 0.0000 | |
| 158 | S | A | -0.2905 | |
| 159 | F | A | 0.0000 | |
| 160 | G | A | 0.0000 | |
| 161 | C | A | 0.0000 | |
| 162 | S | A | -0.3812 | |
| 163 | W | A | -0.2447 | |
| 164 | S | A | 0.0000 | |
| 165 | M | A | 1.1948 | |
| 166 | Y | A | 1.5336 | |
| 167 | Y | A | 0.3852 | |
| 168 | N | A | -0.3844 | |
| 169 | G | A | 0.0000 | |
| 170 | C | A | 0.0000 | |
| 171 | K | A | -1.0210 | |
| 172 | F | A | -1.9944 | |
| 173 | A | A | 0.0000 | |
| 174 | R | A | -3.0710 | |
| 175 | S | A | -2.9852 | |
| 176 | K | A | -3.4641 | |
| 177 | K | A | -3.1759 | |
| 178 | P | A | -2.8813 | |
| 179 | R | A | -2.8085 | |
| 180 | K | A | -1.8450 | |
| 181 | F | A | -1.8911 | |
| 182 | R | A | -2.3885 | |
| 183 | L | A | 0.0000 | |
| 184 | H | A | -1.5083 | |
| 185 | G | A | -1.2324 | |
| 186 | A | A | -1.0564 | |
| 187 | E | A | -1.5527 | |
| 188 | P | A | -2.2091 | |
| 189 | K | A | -2.8572 | |
| 190 | V | A | -2.1995 | |
| 191 | E | A | 0.0000 | |
| 192 | E | A | -4.0449 | |
| 193 | E | A | -3.6502 | |
| 194 | L | A | 0.0000 | |
| 195 | G | A | 0.0000 | |
| 196 | K | A | -2.7894 | |
| 197 | L | A | -1.9437 | |
| 198 | L | A | 0.0000 | |
| 199 | E | A | -1.5648 | |
| 200 | E | A | -1.7229 | |
| 201 | L | A | 0.0000 | |
| 202 | A | A | 0.0000 | |
| 203 | T | A | -1.2563 | |
| 204 | E | A | -1.4255 | |
| 205 | V | A | 0.0000 | |
| 206 | A | A | 0.0000 | |
| 207 | P | A | -0.7263 | |
| 208 | L | A | -0.4754 | |
| 209 | Y | A | 0.0000 | |
| 210 | A | A | -0.7217 | |
| 211 | K | A | -1.6105 | |
| 212 | L | A | 0.0000 | |
| 213 | A | A | 0.0000 | |
| 214 | P | A | -0.8916 | |
| 215 | E | A | -1.3114 | |
| 216 | A | A | 0.0000 | |
| 217 | Y | A | -0.7737 | |
| 218 | A | A | -0.8123 | |
| 219 | N | A | -1.5074 | |
| 220 | A | A | 0.0000 | |
| 221 | V | A | -1.1988 | |
| 222 | K | A | -2.5614 | |
| 223 | D | A | -2.8782 | |
| 224 | E | A | 0.0000 | |
| 225 | E | A | -3.1064 | |
| 226 | K | A | -2.8400 | |
| 227 | A | A | 0.0000 | |
| 228 | P | A | -1.5904 | |
| 229 | D | A | -1.1490 | |
| 230 | C | A | 0.0000 | |
| 231 | R | A | 0.0000 | |
| 232 | L | A | 0.0000 | |
| 233 | G | A | -1.0319 | |
| 234 | L | A | -0.8088 | |
| 235 | K | A | -1.8199 | |
| 236 | P | A | -1.2716 | |
| 237 | G | A | -1.0210 | |
| 238 | R | A | -1.0122 | |
| 239 | P | A | 0.0000 | |
| 240 | F | A | 0.0000 | |
| 241 | S | A | 0.0000 | |
| 242 | G | A | 0.0000 | |
| 243 | V | A | 0.0000 | |
| 244 | T | A | 0.0000 | |
| 245 | C | A | 0.0000 | |
| 246 | C | A | -0.0135 | |
| 247 | L | A | 0.0000 | |
| 248 | D | A | 0.0000 | |
| 249 | F | A | 0.0000 | |
| 250 | C | A | 0.0000 | |
| 251 | A | A | 0.0000 | |
| 252 | H | A | 0.0000 | |
| 253 | S | A | -0.4442 | |
| 254 | H | A | -1.0847 | |
| 255 | R | A | -1.6328 | |
| 256 | D | A | -1.5490 | |
| 257 | Q | A | -1.9266 | |
| 258 | Q | A | -1.3252 | |
| 259 | N | A | 0.0000 | |
| 260 | M | A | -1.5226 | |
| 261 | D | A | -2.4147 | |
| 262 | D | A | -2.3330 | |
| 263 | T | A | 0.0000 | |
| 264 | S | A | 0.0000 | |
| 265 | T | A | 0.0000 | |
| 266 | V | A | 0.0000 | |
| 267 | V | A | 0.0000 | |
| 268 | V | A | 0.0000 | |
| 269 | S | A | 0.0000 | |
| 270 | L | A | 0.0000 | |
| 271 | N | A | 0.0000 | |
| 272 | R | A | -1.9693 | |
| 273 | E | A | -2.7488 | |
| 274 | D | A | -2.2584 | |
| 275 | N | A | -1.9008 | |
| 276 | R | A | -2.1150 | |
| 277 | E | A | -2.3548 | |
| 278 | V | A | -1.1021 | |
| 279 | G | A | -0.8921 | |
| 280 | A | A | -0.9229 | |
| 281 | C | A | -0.2337 | |
| 282 | P | A | -1.2291 | |
| 283 | E | A | -2.1291 | |
| 284 | Q | A | -1.8673 | |
| 285 | E | A | -1.1977 | |
| 286 | Q | A | 0.0000 | |
| 287 | F | A | 0.0000 | |
| 288 | H | A | 0.0000 | |
| 289 | V | A | 0.0000 | |
| 290 | F | A | 0.0000 | |
| 291 | P | A | 0.0000 | |
| 292 | E | A | -0.9258 | |
| 293 | Y | A | 0.0000 | |
| 294 | V | A | 0.0000 | |
| 295 | L | A | -0.2267 | |
| 296 | S | A | -0.3655 | |
| 297 | E | A | -2.1554 | |
| 298 | V | A | -1.7518 | |
| 299 | D | A | 0.0000 | |
| 300 | A | A | -1.2013 | |
| 301 | K | A | -1.9467 | |
| 302 | G | A | -1.8553 | |
| 303 | S | A | -2.4414 | |
| 304 | K | A | -3.3215 | |
| 305 | E | A | -3.5536 | |
| 306 | G | A | -3.0450 | |
| 307 | M | A | 0.0000 | |
| 308 | E | A | -3.8845 | |
| 309 | K | A | -4.1114 | |
| 310 | K | A | -2.6231 | |
| 311 | I | A | -2.4867 | |
| 312 | R | A | -3.5456 | |
| 313 | D | A | -3.0060 | |
| 314 | G | A | -1.9827 | |
| 315 | S | A | -1.3242 | |
| 316 | I | A | 0.0000 | |
| 317 | V | A | -0.8027 | |
| 318 | E | A | -1.5453 | |
| 319 | L | A | -0.8609 | |
| 320 | Q | A | -1.9652 | |
| 321 | S | A | -1.8414 | |
| 322 | F | A | -1.3127 | |
| 323 | R | A | -2.6672 | |
| 324 | R | A | -1.8379 | |
| 325 | R | A | -1.8191 | |
| 326 | R | A | -0.8748 | |
| 327 | V | A | -0.7166 | |
| 328 | I | A | -0.2531 | |
| 329 | R | A | -1.6973 | |
| 330 | I | A | -0.1847 | |
| 331 | G | A | -1.0346 | |
| 332 | G | A | -1.2673 | |
| 333 | G | A | -1.0338 | |
| 334 | G | A | -1.2791 | |
| 335 | G | A | -1.1877 | |
| 336 | S | A | -0.9426 | |
| 337 | G | A | -1.1489 | |
| 338 | G | A | -1.1433 | |
| 339 | G | A | -1.1424 | |
| 340 | G | A | -1.0773 | |
| 341 | S | A | -0.8571 | |
| 342 | G | A | -1.1437 | |
| 343 | G | A | -1.1240 | |
| 344 | G | A | -1.0042 | |
| 345 | G | A | -1.1132 | |
| 346 | S | A | -0.7726 | |
| 347 | V | A | -0.7036 | |
| 348 | Q | A | -1.8505 | |
| 349 | E | A | -2.2900 | |
| 350 | I | A | -0.8510 | |
| 351 | E | A | -1.7200 | |
| 352 | Y | A | -0.5455 | |
| 353 | W | A | -0.8224 | |
| 354 | S | A | -1.5273 | |
| 355 | D | A | -2.4712 | |
| 356 | S | A | 0.0000 | |
| 357 | E | A | -2.9744 | |
| 358 | H | A | -2.3341 | |
| 359 | N | A | 0.0000 | |
| 360 | F | A | -2.0174 | |
| 361 | E | A | -2.7788 | |
| 362 | D | A | -2.1221 | |
| 363 | P | A | -1.4150 | |
| 364 | N | A | -1.9485 | |
| 365 | T | A | 0.0000 | |
| 366 | G | A | 0.0000 | |
| 367 | G | A | 0.0000 | |
| 368 | V | A | 0.0000 | |
| 369 | A | A | 0.0000 | |
| 370 | I | A | 0.0000 | |
| 371 | D | A | 0.0000 | |
| 372 | L | A | 0.0000 | |
| 373 | Q | A | -0.8722 | |
| 374 | H | A | 0.0000 | |
| 375 | G | A | 0.0000 | |
| 376 | S | A | 0.0000 | |
| 377 | I | A | 0.0000 | |
| 378 | L | A | 0.0000 | |
| 379 | I | A | 0.0000 | |
| 380 | E | A | 0.0000 | |
| 381 | C | A | 0.0000 | |
| 382 | A | A | 0.0000 | |
| 383 | K | A | -1.7481 | |
| 384 | K | A | -1.3419 | |
| 385 | V | A | 0.0000 | |
| 386 | V | A | -0.6075 | |
| 387 | H | A | 0.0000 | |
| 388 | A | A | 0.0000 | |
| 389 | T | A | -0.0283 | |
| 390 | T | A | 0.0000 | |
| 391 | A | A | 0.0000 | |
| 392 | V | A | 0.0000 | |
| 393 | E | A | -3.1963 | |
| 394 | N | A | -2.8395 | |
| 395 | P | A | -2.3122 | |
| 396 | N | A | -2.4717 | |
| 397 | C | A | 0.0000 | |
| 398 | K | A | -2.9636 | |
| 399 | N | A | -2.3839 | |
| 400 | P | A | 0.0000 | |
| 401 | T | A | 0.0000 | |
| 402 | R | A | 0.0000 | |
| 403 | I | A | 0.0000 | |
| 404 | S | A | 0.0000 | |
| 405 | L | A | 0.0000 | |
| 406 | V | A | 0.3083 | |
| 407 | L | A | 0.0000 | |
| 408 | Y | A | 0.0000 | |
| 409 | R | A | 0.0000 | |
| 410 | H | A | -0.7977 | |
| 411 | K | A | -1.2669 | |
| 412 | N | A | -0.7731 | |
| 413 | L | A | 0.0000 | |
| 414 | F | A | -0.7224 | |
| 415 | L | A | -0.5480 | |
| 416 | P | A | -1.4512 | |
| 417 | K | A | -2.3091 | |
| 418 | H | A | 0.0000 | |
| 419 | G | A | 0.0000 | |
| 420 | R | A | -1.6158 | |
| 421 | A | A | -0.5563 | |
| 422 | L | A | 0.3690 | |
| 423 | W | A | -0.5648 | |
| 424 | E | A | -1.5072 | |
| 425 | A | A | -0.7439 | |
| 426 | K | A | -1.5717 | |
| 427 | C | A | -1.3451 | |
| 428 | A | A | -1.5799 | |
| 429 | C | A | -2.3297 | |
| 430 | K | A | -3.6394 | |
| 431 | A | A | -3.3411 | |
| 432 | R | A | -4.7105 | |
| 433 | K | A | -5.0839 | |
| 434 | E | A | -5.2371 | |
| 435 | E | A | -5.4610 | |
| 436 | E | A | -5.2691 | |
| 437 | C | A | -3.4371 | |
| 438 | G | A | -3.8674 | |
| 439 | K | A | -4.3097 | |
| 440 | N | A | -3.7391 | |
| 441 | G | A | -2.4460 | |
| 442 | S | A | -2.1057 | |
| 443 | D | A | -2.7018 | |
| 444 | H | A | -1.6167 | |
| 445 | V | A | 0.0151 | |
| 446 | S | A | -1.1179 | |
| 447 | Q | A | -2.0396 | |
| 448 | K | A | -3.0162 | |
| 449 | N | A | -3.0433 | |
| 450 | H | A | -2.7504 | |
| 451 | G | A | -2.7825 | |
| 452 | K | A | -3.3948 | |
| 453 | Q | A | -3.7761 | |
| 454 | E | A | -4.2613 | |
| 455 | K | A | -4.3729 | |
| 456 | R | A | -4.2215 | |
| 457 | E | A | -3.5064 | |
| 458 | P | A | -1.8835 | |
| 459 | T | A | -1.1095 | |
| 460 | G | A | -0.7501 |
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 | -1.1524 | 1.7833 | View | CSV | PDB |
| 4.5 | -1.2451 | 1.7836 | View | CSV | PDB |
| 5.0 | -1.3615 | 1.7848 | View | CSV | PDB |
| 5.5 | -1.4769 | 1.7883 | View | CSV | PDB |
| 6.0 | -1.5633 | 1.7978 | View | CSV | PDB |
| 6.5 | -1.5997 | 1.8192 | View | CSV | PDB |
| 7.0 | -1.584 | 1.8547 | View | CSV | PDB |
| 7.5 | -1.5319 | 1.9002 | View | CSV | PDB |
| 8.0 | -1.4607 | 1.9498 | View | CSV | PDB |
| 8.5 | -1.3789 | 2.0001 | View | CSV | PDB |
| 9.0 | -1.29 | 2.0475 | 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