| Chain sequence(s) |
A: MANFPKGFLFGTATSSYQIEGAVNEDGRTPSIWDTFSKTSGMTYNGDTGDIACDHYHRYKEDVVILKEIGVKAYRFSIAWPRIFPEKGNFNPKGIDFYKRLVEELLKNDIIPVATIYHWDLPQWAGDLGGWLNRDLIYWYSEYSQKLFKEIGNVVPMWITHNEPWCASILSYGIGEHAPGHKDYREALIAAHHILLSHGEAVKIFRDMNIKESQIGITLNLTPAYPASERDVDRLAAQYADGFSNRWFLDPIFKGNYPEDMIELYKEEIGKFDFIKSEDLGIISQPIDFLGINFYSRSIVKYSEKSMLKWIGVEGPGAKTDMGWEIRPESLYDLLKRLDKEYTRIPIYITENGAAFKDIITEDGKVHDQERIEYIKEHLKYANKFIKEGGNLKGYFLWSFLDNFEWAFGYSKRFGIVYVDYKTQKRILKDSALWYKEVINRASIVF
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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:14:19)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/63a582a06f580ec/tmp/folded.pdb (00:14:19)
[INFO] Main: Simulation completed successfully. (00:19:19)
|
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 | 0.2695 | |
| 2 | A | A | -0.9691 | |
| 3 | N | A | -1.4622 | |
| 4 | F | A | 0.0000 | |
| 5 | P | A | -1.5385 | |
| 6 | K | A | -1.5301 | |
| 7 | G | A | -1.5228 | |
| 8 | F | A | 0.0000 | |
| 9 | L | A | -0.4579 | |
| 10 | F | A | 0.0000 | |
| 11 | G | A | 0.0000 | |
| 12 | T | A | 0.0000 | |
| 13 | A | A | 0.0000 | |
| 14 | T | A | 0.0000 | |
| 15 | S | A | 0.0000 | |
| 16 | S | A | 0.0000 | |
| 17 | Y | A | 0.0000 | |
| 18 | Q | A | 0.0000 | |
| 19 | I | A | 0.0000 | |
| 20 | E | A | 0.0000 | |
| 21 | G | A | 0.0000 | |
| 22 | A | A | -0.8656 | |
| 23 | V | A | -1.0524 | |
| 24 | N | A | -2.1619 | |
| 25 | E | A | -2.2850 | |
| 26 | D | A | -2.3327 | |
| 27 | G | A | -1.9701 | |
| 28 | R | A | 0.0000 | |
| 29 | T | A | -1.0821 | |
| 30 | P | A | -0.4675 | |
| 31 | S | A | 0.0000 | |
| 32 | I | A | 0.0000 | |
| 33 | W | A | 0.0000 | |
| 34 | D | A | 0.0000 | |
| 35 | T | A | -0.6949 | |
| 36 | F | A | 0.0000 | |
| 37 | S | A | 0.0000 | |
| 38 | K | A | -1.9672 | |
| 39 | T | A | -1.0889 | |
| 40 | S | A | -0.9468 | |
| 41 | G | A | -0.8057 | |
| 42 | M | A | -0.5792 | |
| 43 | T | A | 0.0000 | |
| 44 | Y | A | 0.5758 | |
| 45 | N | A | -0.9844 | |
| 46 | G | A | -1.2790 | |
| 47 | D | A | -0.9122 | |
| 48 | T | A | -0.8614 | |
| 49 | G | A | 0.0000 | |
| 50 | D | A | -0.8363 | |
| 51 | I | A | 0.3945 | |
| 52 | A | A | 0.0000 | |
| 53 | C | A | 0.0000 | |
| 54 | D | A | 0.0000 | |
| 55 | H | A | 0.0000 | |
| 56 | Y | A | -0.7327 | |
| 57 | H | A | -1.7747 | |
| 58 | R | A | -2.2676 | |
| 59 | Y | A | 0.0000 | |
| 60 | K | A | -2.8369 | |
| 61 | E | A | -2.4685 | |
| 62 | D | A | 0.0000 | |
| 63 | V | A | 0.0000 | |
| 64 | V | A | -0.8488 | |
| 65 | I | A | 0.0000 | |
| 66 | L | A | 0.0000 | |
| 67 | K | A | -2.6268 | |
| 68 | E | A | -2.3325 | |
| 69 | I | A | 0.0000 | |
| 70 | G | A | -2.1551 | |
| 71 | V | A | 0.0000 | |
| 72 | K | A | -0.9420 | |
| 73 | A | A | 0.0000 | |
| 74 | Y | A | 0.0000 | |
| 75 | R | A | 0.0000 | |
| 76 | F | A | 0.0000 | |
| 77 | S | A | 0.0000 | |
| 78 | I | A | 0.0000 | |
| 79 | A | A | 0.0000 | |
| 80 | W | A | 0.0000 | |
| 81 | P | A | 0.0000 | |
| 82 | R | A | 0.0000 | |
| 83 | I | A | 0.0000 | |
| 84 | F | A | 0.0000 | |
| 85 | P | A | 0.0000 | |
| 86 | E | A | -2.9336 | |
| 87 | K | A | -2.9304 | |
| 88 | G | A | -2.3871 | |
| 89 | N | A | -2.3552 | |
| 90 | F | A | -1.3917 | |
| 91 | N | A | -1.5140 | |
| 92 | P | A | -1.7002 | |
| 93 | K | A | -2.7214 | |
| 94 | G | A | 0.0000 | |
| 95 | I | A | 0.0000 | |
| 96 | D | A | -2.7555 | |
| 97 | F | A | 0.0000 | |
| 98 | Y | A | 0.0000 | |
| 99 | K | A | -2.3933 | |
| 100 | R | A | -3.1851 | |
| 101 | L | A | 0.0000 | |
| 102 | V | A | 0.0000 | |
| 103 | E | A | -2.8597 | |
| 104 | E | A | -2.4218 | |
| 105 | L | A | 0.0000 | |
| 106 | L | A | -1.1930 | |
| 107 | K | A | -2.3938 | |
| 108 | N | A | -2.1992 | |
| 109 | D | A | -2.5088 | |
| 110 | I | A | 0.0000 | |
| 111 | I | A | 0.2398 | |
| 112 | P | A | 0.0000 | |
| 113 | V | A | 0.0000 | |
| 114 | A | A | 0.0000 | |
| 115 | T | A | 0.0000 | |
| 116 | I | A | 0.0000 | |
| 117 | Y | A | 0.0000 | |
| 118 | H | A | 0.0000 | |
| 119 | W | A | 0.0000 | |
| 120 | D | A | 0.0000 | |
| 121 | L | A | 0.0000 | |
| 122 | P | A | 0.0000 | |
| 123 | Q | A | -0.8694 | |
| 124 | W | A | -1.1699 | |
| 125 | A | A | 0.0000 | |
| 126 | G | A | -0.7692 | |
| 127 | D | A | -1.4313 | |
| 128 | L | A | -0.1126 | |
| 129 | G | A | -0.5380 | |
| 130 | G | A | 0.0000 | |
| 131 | W | A | 0.0000 | |
| 132 | L | A | -0.0722 | |
| 133 | N | A | -0.5359 | |
| 134 | R | A | -0.6997 | |
| 135 | D | A | -0.5954 | |
| 136 | L | A | 0.0000 | |
| 137 | I | A | 0.0000 | |
| 138 | Y | A | 0.4784 | |
| 139 | W | A | -0.5468 | |
| 140 | Y | A | 0.0000 | |
| 141 | S | A | -0.7454 | |
| 142 | E | A | -1.8892 | |
| 143 | Y | A | 0.0000 | |
| 144 | S | A | 0.0000 | |
| 145 | Q | A | -1.9110 | |
| 146 | K | A | -1.8059 | |
| 147 | L | A | 0.0000 | |
| 148 | F | A | 0.0000 | |
| 149 | K | A | -2.3959 | |
| 150 | E | A | -1.8375 | |
| 151 | I | A | 0.0000 | |
| 152 | G | A | 0.0000 | |
| 153 | N | A | -1.6694 | |
| 154 | V | A | -0.0091 | |
| 155 | V | A | 0.0000 | |
| 156 | P | A | -0.6788 | |
| 157 | M | A | 0.0000 | |
| 158 | W | A | 0.0000 | |
| 159 | I | A | 0.0000 | |
| 160 | T | A | 0.0000 | |
| 161 | H | A | 0.0000 | |
| 162 | N | A | 0.0000 | |
| 163 | E | A | 0.0000 | |
| 164 | P | A | 0.0000 | |
| 165 | W | A | 0.1689 | |
| 166 | C | A | 0.0000 | |
| 167 | A | A | 0.0000 | |
| 168 | S | A | 0.0000 | |
| 169 | I | A | 0.0000 | |
| 170 | L | A | -0.3412 | |
| 171 | S | A | 0.0000 | |
| 172 | Y | A | 0.0000 | |
| 173 | G | A | 0.0000 | |
| 174 | I | A | -0.7442 | |
| 175 | G | A | -1.4470 | |
| 176 | E | A | -1.6597 | |
| 177 | H | A | 0.0000 | |
| 178 | A | A | 0.0000 | |
| 179 | P | A | -0.6659 | |
| 180 | G | A | -1.1615 | |
| 181 | H | A | -1.7525 | |
| 182 | K | A | -2.5135 | |
| 183 | D | A | -1.9664 | |
| 184 | Y | A | -0.9757 | |
| 185 | R | A | -1.2681 | |
| 186 | E | A | -0.9636 | |
| 187 | A | A | 0.0000 | |
| 188 | L | A | 0.0000 | |
| 189 | I | A | 0.0298 | |
| 190 | A | A | 0.0000 | |
| 191 | A | A | 0.0000 | |
| 192 | H | A | 0.0000 | |
| 193 | H | A | 0.0000 | |
| 194 | I | A | 0.0000 | |
| 195 | L | A | 0.0000 | |
| 196 | L | A | 0.0000 | |
| 197 | S | A | 0.0000 | |
| 198 | H | A | 0.0000 | |
| 199 | G | A | 0.0000 | |
| 200 | E | A | -0.4985 | |
| 201 | A | A | 0.0000 | |
| 202 | V | A | 0.0000 | |
| 203 | K | A | -1.4055 | |
| 204 | I | A | -1.4752 | |
| 205 | F | A | 0.0000 | |
| 206 | R | A | -2.2152 | |
| 207 | D | A | -2.4043 | |
| 208 | M | A | -1.9292 | |
| 209 | N | A | -2.4763 | |
| 210 | I | A | -2.4133 | |
| 211 | K | A | -3.0778 | |
| 212 | E | A | -2.9273 | |
| 213 | S | A | -1.8765 | |
| 214 | Q | A | -1.2692 | |
| 215 | I | A | 0.0000 | |
| 216 | G | A | 0.0000 | |
| 217 | I | A | 0.0000 | |
| 218 | T | A | 0.0000 | |
| 219 | L | A | 0.0000 | |
| 220 | N | A | -0.1770 | |
| 221 | L | A | 0.0000 | |
| 222 | T | A | -0.1177 | |
| 223 | P | A | 0.0000 | |
| 224 | A | A | -0.3345 | |
| 225 | Y | A | -0.2343 | |
| 226 | P | A | -1.3708 | |
| 227 | A | A | -0.9430 | |
| 228 | S | A | -1.9427 | |
| 229 | E | A | -3.3056 | |
| 230 | R | A | -3.4706 | |
| 231 | D | A | -3.1405 | |
| 232 | V | A | -1.4566 | |
| 233 | D | A | 0.0000 | |
| 234 | R | A | -2.9703 | |
| 235 | L | A | -1.1366 | |
| 236 | A | A | 0.0000 | |
| 237 | A | A | 0.0000 | |
| 238 | Q | A | -1.0055 | |
| 239 | Y | A | -0.5233 | |
| 240 | A | A | 0.0000 | |
| 241 | D | A | -0.3706 | |
| 242 | G | A | 0.0000 | |
| 243 | F | A | 0.0000 | |
| 244 | S | A | -0.1237 | |
| 245 | N | A | 0.0000 | |
| 246 | R | A | -0.4586 | |
| 247 | W | A | 0.0000 | |
| 248 | F | A | 0.0000 | |
| 249 | L | A | 0.0000 | |
| 250 | D | A | -1.1237 | |
| 251 | P | A | 0.0000 | |
| 252 | I | A | 0.0000 | |
| 253 | F | A | -0.8574 | |
| 254 | K | A | -1.8965 | |
| 255 | G | A | -1.3092 | |
| 256 | N | A | -1.6521 | |
| 257 | Y | A | 0.0000 | |
| 258 | P | A | 0.0000 | |
| 259 | E | A | -2.4886 | |
| 260 | D | A | -2.0062 | |
| 261 | M | A | 0.0000 | |
| 262 | I | A | -2.0224 | |
| 263 | E | A | -3.3044 | |
| 264 | L | A | 0.0000 | |
| 265 | Y | A | 0.0000 | |
| 266 | K | A | -3.5039 | |
| 267 | E | A | -3.7719 | |
| 268 | E | A | -3.3341 | |
| 269 | I | A | -2.0277 | |
| 270 | G | A | -2.6226 | |
| 271 | K | A | -2.6613 | |
| 272 | F | A | -1.2906 | |
| 273 | D | A | -1.6240 | |
| 274 | F | A | 0.0000 | |
| 275 | I | A | -0.8132 | |
| 276 | K | A | -1.6318 | |
| 277 | S | A | -1.5125 | |
| 278 | E | A | -2.1751 | |
| 279 | D | A | 0.0000 | |
| 280 | L | A | -1.0610 | |
| 281 | G | A | -1.1996 | |
| 282 | I | A | -0.6323 | |
| 283 | I | A | 0.0000 | |
| 284 | S | A | -0.7246 | |
| 285 | Q | A | -0.6368 | |
| 286 | P | A | -0.5266 | |
| 287 | I | A | 0.0000 | |
| 288 | D | A | -0.5792 | |
| 289 | F | A | 0.0000 | |
| 290 | L | A | 0.0000 | |
| 291 | G | A | 0.0000 | |
| 292 | I | A | 0.0000 | |
| 293 | N | A | 0.0000 | |
| 294 | F | A | 0.0000 | |
| 295 | Y | A | 0.0834 | |
| 296 | S | A | -0.2979 | |
| 297 | R | A | -0.2281 | |
| 298 | S | A | -0.1983 | |
| 299 | I | A | -0.0949 | |
| 300 | V | A | 0.0000 | |
| 301 | K | A | -0.4418 | |
| 302 | Y | A | -1.0226 | |
| 303 | S | A | 0.0000 | |
| 304 | E | A | -2.5944 | |
| 305 | K | A | -2.4971 | |
| 306 | S | A | -1.2671 | |
| 307 | M | A | -1.1924 | |
| 308 | L | A | 0.0000 | |
| 309 | K | A | -0.9638 | |
| 310 | W | A | -0.2836 | |
| 311 | I | A | 0.0749 | |
| 312 | G | A | -0.2258 | |
| 313 | V | A | -0.3210 | |
| 314 | E | A | -1.6222 | |
| 315 | G | A | -1.0908 | |
| 316 | P | A | -0.8767 | |
| 317 | G | A | -0.8445 | |
| 318 | A | A | -0.6927 | |
| 319 | K | A | -1.4666 | |
| 320 | T | A | 0.0000 | |
| 321 | D | A | -1.5823 | |
| 322 | M | A | -0.6296 | |
| 323 | G | A | -0.8645 | |
| 324 | W | A | -0.5350 | |
| 325 | E | A | 0.0000 | |
| 326 | I | A | -0.5810 | |
| 327 | R | A | -1.0652 | |
| 328 | P | A | 0.0000 | |
| 329 | E | A | -1.5198 | |
| 330 | S | A | 0.0000 | |
| 331 | L | A | 0.0000 | |
| 332 | Y | A | -1.1367 | |
| 333 | D | A | -1.4745 | |
| 334 | L | A | 0.0000 | |
| 335 | L | A | 0.0000 | |
| 336 | K | A | -1.8988 | |
| 337 | R | A | -1.9072 | |
| 338 | L | A | 0.0000 | |
| 339 | D | A | -2.2721 | |
| 340 | K | A | -3.0078 | |
| 341 | E | A | -2.6154 | |
| 342 | Y | A | -1.7094 | |
| 343 | T | A | 0.0000 | |
| 344 | R | A | -2.1871 | |
| 345 | I | A | -0.7653 | |
| 346 | P | A | -0.7493 | |
| 347 | I | A | 0.0000 | |
| 348 | Y | A | 0.0000 | |
| 349 | I | A | 0.0000 | |
| 350 | T | A | 0.0000 | |
| 351 | E | A | 0.0000 | |
| 352 | N | A | 0.0000 | |
| 353 | G | A | 0.0000 | |
| 354 | A | A | 0.0000 | |
| 355 | A | A | 0.0000 | |
| 356 | F | A | -1.4565 | |
| 357 | K | A | -1.6432 | |
| 358 | D | A | 0.0000 | |
| 359 | I | A | 1.6283 | |
| 360 | I | A | 0.7931 | |
| 361 | T | A | -0.9704 | |
| 362 | E | A | -2.5239 | |
| 363 | D | A | -2.9569 | |
| 364 | G | A | -1.7439 | |
| 365 | K | A | -1.5622 | |
| 366 | V | A | 0.0000 | |
| 367 | H | A | -1.0579 | |
| 368 | D | A | 0.0000 | |
| 369 | Q | A | -2.3131 | |
| 370 | E | A | -3.0753 | |
| 371 | R | A | 0.0000 | |
| 372 | I | A | -1.8304 | |
| 373 | E | A | -2.9527 | |
| 374 | Y | A | 0.0000 | |
| 375 | I | A | 0.0000 | |
| 376 | K | A | -1.7673 | |
| 377 | E | A | -2.0709 | |
| 378 | H | A | 0.0000 | |
| 379 | L | A | 0.0000 | |
| 380 | K | A | -1.7638 | |
| 381 | Y | A | -1.4254 | |
| 382 | A | A | 0.0000 | |
| 383 | N | A | 0.0000 | |
| 384 | K | A | -2.3722 | |
| 385 | F | A | 0.0000 | |
| 386 | I | A | -2.0803 | |
| 387 | K | A | -3.0941 | |
| 388 | E | A | -2.9654 | |
| 389 | G | A | -1.9650 | |
| 390 | G | A | -1.8284 | |
| 391 | N | A | -1.3840 | |
| 392 | L | A | 0.0000 | |
| 393 | K | A | -1.2032 | |
| 394 | G | A | 0.0000 | |
| 395 | Y | A | 0.0000 | |
| 396 | F | A | 0.0000 | |
| 397 | L | A | 0.0000 | |
| 398 | W | A | 0.0000 | |
| 399 | S | A | 0.0000 | |
| 400 | F | A | 0.0000 | |
| 401 | L | A | 0.0000 | |
| 402 | D | A | 0.0000 | |
| 403 | N | A | 0.0000 | |
| 404 | F | A | 0.0000 | |
| 405 | E | A | 0.0000 | |
| 406 | W | A | 0.0000 | |
| 407 | A | A | 0.1660 | |
| 408 | F | A | 0.9377 | |
| 409 | G | A | 0.0000 | |
| 410 | Y | A | 0.2936 | |
| 411 | S | A | -0.1426 | |
| 412 | K | A | -0.4889 | |
| 413 | R | A | -0.5793 | |
| 414 | F | A | 0.0000 | |
| 415 | G | A | 0.0000 | |
| 416 | I | A | 0.0000 | |
| 417 | V | A | 0.0000 | |
| 418 | Y | A | 0.2065 | |
| 419 | V | A | 0.0000 | |
| 420 | D | A | -1.3146 | |
| 421 | Y | A | -1.0123 | |
| 422 | K | A | -1.9690 | |
| 423 | T | A | -1.5589 | |
| 424 | Q | A | 0.0000 | |
| 425 | K | A | -2.0220 | |
| 426 | R | A | 0.0000 | |
| 427 | I | A | -0.0791 | |
| 428 | L | A | 0.2250 | |
| 429 | K | A | 0.0000 | |
| 430 | D | A | -0.5246 | |
| 431 | S | A | 0.0000 | |
| 432 | A | A | 0.0000 | |
| 433 | L | A | 0.0440 | |
| 434 | W | A | -0.4409 | |
| 435 | Y | A | 0.0000 | |
| 436 | K | A | -2.1843 | |
| 437 | E | A | -2.3504 | |
| 438 | V | A | 0.0000 | |
| 439 | I | A | 0.0000 | |
| 440 | N | A | -2.2791 | |
| 441 | R | A | -2.1098 | |
| 442 | A | A | -1.0605 | |
| 443 | S | A | -0.2854 | |
| 444 | I | A | 1.7727 | |
| 445 | V | A | 1.8670 | |
| 446 | F | A | 2.7635 |
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 | -0.6646 | 4.766 | View | CSV | PDB |
| 4.5 | -0.7251 | 4.7674 | View | CSV | PDB |
| 5.0 | -0.8002 | 4.7717 | View | CSV | PDB |
| 5.5 | -0.8745 | 4.7838 | View | CSV | PDB |
| 6.0 | -0.9299 | 4.8124 | View | CSV | PDB |
| 6.5 | -0.9524 | 4.863 | View | CSV | PDB |
| 7.0 | -0.9406 | 4.9308 | View | CSV | PDB |
| 7.5 | -0.9046 | 5.0069 | View | CSV | PDB |
| 8.0 | -0.8551 | 5.0861 | View | CSV | PDB |
| 8.5 | -0.797 | 5.1661 | View | CSV | PDB |
| 9.0 | -0.732 | 5.2457 | 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