| Chain sequence(s) |
A: MLPKEDPELKKCKHKCRDERQFDEQQRRDGKQICEEKARERQQEEGNSSEESYGKEQEENPYVFQDEHFESRVKTEEGRVQVLENFTKRSRLLSGIENFRLAILEANPHTFISPAHFDAELVLFVAKGRATITMVREEKRESFNVEHGDIIRIPAGTPVYMINRDENEKLFIVKILQPVSAPGHFEAFYGAGGEDPESFYRAFSWEVLEAALKVRREQLEKVFGEQSKGSIVKASREKIRALSQHEEGPPRIWPFGGESSGPINLLHKHPSQSNQFGRLYEAHPDDHKQLQDLDLMVSFANITKGSMAGPYYNSRATKISVVVEGEGFFEMACPHLSSSSGSYQKISARLRRGVVFVAPAGHPVAVIASQNNNLQVLCFEVNAHGNSRFPLAGKGNIVNEFERDAKELAFNLPSREVERIFKNQDQAFFFPGPNKQQEEGGRGGRAFE
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 (00:08:30)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/69fa23c138b0ed9/tmp/folded.pdb (00:08:30)
[INFO] Main: Simulation completed successfully. (00:10:33)
|
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 | 1.4779 | |
| 2 | L | A | 1.3255 | |
| 3 | P | A | -0.4671 | |
| 4 | K | A | -2.0167 | |
| 5 | E | A | -2.5855 | |
| 6 | D | A | -2.5387 | |
| 7 | P | A | -2.5004 | |
| 8 | E | A | -3.2766 | |
| 9 | L | A | -3.1973 | |
| 10 | K | A | -3.3147 | |
| 11 | K | A | -3.8013 | |
| 12 | C | A | -3.0084 | |
| 13 | K | A | -3.7663 | |
| 14 | H | A | -4.2637 | |
| 15 | K | A | -4.5415 | |
| 16 | C | A | -4.2276 | |
| 17 | R | A | -5.3220 | |
| 18 | D | A | -4.7015 | |
| 19 | E | A | -4.3482 | |
| 20 | R | A | -3.8898 | |
| 21 | Q | A | -2.9015 | |
| 22 | F | A | -3.5173 | |
| 23 | D | A | -3.9350 | |
| 24 | E | A | -4.2885 | |
| 25 | Q | A | -4.0513 | |
| 26 | Q | A | -4.1931 | |
| 27 | R | A | -5.0118 | |
| 28 | R | A | -4.5627 | |
| 29 | D | A | -3.3937 | |
| 30 | G | A | -2.8871 | |
| 31 | K | A | -3.2232 | |
| 32 | Q | A | -2.6205 | |
| 33 | I | A | -1.1927 | |
| 34 | C | A | 0.0000 | |
| 35 | E | A | -3.5767 | |
| 36 | E | A | -4.0108 | |
| 37 | K | A | -4.4900 | |
| 38 | A | A | -4.5487 | |
| 39 | R | A | -5.6385 | |
| 40 | E | A | -6.1874 | |
| 41 | R | A | -5.9887 | |
| 42 | Q | A | -5.7021 | |
| 43 | Q | A | -5.5809 | |
| 44 | E | A | -5.5541 | |
| 45 | E | A | -5.0852 | |
| 46 | G | A | -3.7883 | |
| 47 | N | A | -3.4354 | |
| 48 | S | A | -2.9718 | |
| 49 | S | A | -2.3350 | |
| 50 | E | A | -2.9064 | |
| 51 | E | A | -2.6250 | |
| 52 | S | A | -1.3478 | |
| 53 | Y | A | -0.3715 | |
| 54 | G | A | -1.5188 | |
| 55 | K | A | -3.0240 | |
| 56 | E | A | -4.0601 | |
| 57 | Q | A | -4.0768 | |
| 58 | E | A | -4.1635 | |
| 59 | E | A | -3.4531 | |
| 60 | N | A | -2.0579 | |
| 61 | P | A | 0.0000 | |
| 62 | Y | A | 0.0000 | |
| 63 | V | A | 0.0000 | |
| 64 | F | A | 0.0000 | |
| 65 | Q | A | -2.3285 | |
| 66 | D | A | -3.2963 | |
| 67 | E | A | -3.2160 | |
| 68 | H | A | -2.3917 | |
| 69 | F | A | -2.2719 | |
| 70 | E | A | -2.6772 | |
| 71 | S | A | -1.9505 | |
| 72 | R | A | -1.9041 | |
| 73 | V | A | -1.6045 | |
| 74 | K | A | -2.5866 | |
| 75 | T | A | -2.1840 | |
| 76 | E | A | -2.8036 | |
| 77 | E | A | -2.2038 | |
| 78 | G | A | -1.8135 | |
| 79 | R | A | -1.9605 | |
| 80 | V | A | 0.0000 | |
| 81 | Q | A | -1.6449 | |
| 82 | V | A | 0.0000 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -1.3583 | |
| 85 | N | A | -1.4773 | |
| 86 | F | A | 0.0000 | |
| 87 | T | A | -2.0409 | |
| 88 | K | A | -2.5112 | |
| 89 | R | A | -1.8089 | |
| 90 | S | A | -1.6263 | |
| 91 | R | A | -2.1792 | |
| 92 | L | A | -0.6340 | |
| 93 | L | A | 0.0000 | |
| 94 | S | A | -1.4213 | |
| 95 | G | A | -1.1034 | |
| 96 | I | A | 0.0000 | |
| 97 | E | A | -2.1585 | |
| 98 | N | A | -1.1482 | |
| 99 | F | A | 0.0000 | |
| 100 | R | A | 0.0000 | |
| 101 | L | A | 0.0000 | |
| 102 | A | A | 0.0000 | |
| 103 | I | A | 0.0000 | |
| 104 | L | A | 0.0000 | |
| 105 | E | A | -1.1186 | |
| 106 | A | A | 0.0000 | |
| 107 | N | A | -2.1012 | |
| 108 | P | A | -2.5393 | |
| 109 | H | A | -2.7408 | |
| 110 | T | A | 0.0000 | |
| 111 | F | A | -0.3893 | |
| 112 | I | A | 0.0732 | |
| 113 | S | A | 0.1707 | |
| 114 | P | A | 0.0752 | |
| 115 | A | A | 0.0000 | |
| 116 | H | A | -0.4625 | |
| 117 | F | A | -0.3983 | |
| 118 | D | A | -0.5252 | |
| 119 | A | A | 0.0000 | |
| 120 | E | A | -0.0265 | |
| 121 | L | A | 0.0000 | |
| 122 | V | A | 0.0000 | |
| 123 | L | A | 0.0000 | |
| 124 | F | A | 0.0000 | |
| 125 | V | A | 0.0000 | |
| 126 | A | A | 0.0000 | |
| 127 | K | A | -1.7468 | |
| 128 | G | A | 0.0000 | |
| 129 | R | A | -2.6517 | |
| 130 | A | A | 0.0000 | |
| 131 | T | A | 0.0000 | |
| 132 | I | A | 0.0000 | |
| 133 | T | A | 0.0000 | |
| 134 | M | A | 0.0000 | |
| 135 | V | A | -1.8978 | |
| 136 | R | A | -2.8046 | |
| 137 | E | A | -3.6236 | |
| 138 | E | A | -3.9514 | |
| 139 | K | A | -4.0997 | |
| 140 | R | A | -3.9804 | |
| 141 | E | A | -2.7366 | |
| 142 | S | A | 0.0000 | |
| 143 | F | A | 0.0000 | |
| 144 | N | A | -1.9460 | |
| 145 | V | A | 0.0000 | |
| 146 | E | A | -2.5374 | |
| 147 | H | A | -1.5949 | |
| 148 | G | A | 0.0000 | |
| 149 | D | A | 0.0000 | |
| 150 | I | A | 0.0000 | |
| 151 | I | A | 0.0000 | |
| 152 | R | A | -0.2922 | |
| 153 | I | A | 0.0000 | |
| 154 | P | A | -0.4547 | |
| 155 | A | A | -0.1463 | |
| 156 | G | A | -0.3816 | |
| 157 | T | A | 0.0000 | |
| 158 | P | A | -0.3423 | |
| 159 | V | A | 0.0000 | |
| 160 | Y | A | 0.0000 | |
| 161 | M | A | 0.0000 | |
| 162 | I | A | 0.0000 | |
| 163 | N | A | 0.0000 | |
| 164 | R | A | -3.1579 | |
| 165 | D | A | 0.0000 | |
| 166 | E | A | -3.4032 | |
| 167 | N | A | -2.8763 | |
| 168 | E | A | -2.6512 | |
| 169 | K | A | -2.6358 | |
| 170 | L | A | 0.0000 | |
| 171 | F | A | 0.0000 | |
| 172 | I | A | 0.0000 | |
| 173 | V | A | 0.0000 | |
| 174 | K | A | 0.0000 | |
| 175 | I | A | 0.0000 | |
| 176 | L | A | 0.0000 | |
| 177 | Q | A | -0.2942 | |
| 178 | P | A | 0.0000 | |
| 179 | V | A | 1.2572 | |
| 180 | S | A | 0.2929 | |
| 181 | A | A | -0.1618 | |
| 182 | P | A | -0.7470 | |
| 183 | G | A | 0.0000 | |
| 184 | H | A | -1.4157 | |
| 185 | F | A | -0.9685 | |
| 186 | E | A | -1.8938 | |
| 187 | A | A | 0.0000 | |
| 188 | F | A | -0.0763 | |
| 189 | Y | A | -0.2153 | |
| 190 | G | A | 0.0649 | |
| 191 | A | A | -0.0717 | |
| 192 | G | A | -1.6727 | |
| 193 | G | A | 0.0000 | |
| 194 | E | A | -4.0167 | |
| 195 | D | A | -4.1312 | |
| 196 | P | A | -2.6722 | |
| 197 | E | A | -2.9793 | |
| 198 | S | A | 0.0000 | |
| 199 | F | A | 0.7739 | |
| 200 | Y | A | 0.8022 | |
| 201 | R | A | -0.4871 | |
| 202 | A | A | 0.5286 | |
| 203 | F | A | 1.4456 | |
| 204 | S | A | 0.2990 | |
| 205 | W | A | -0.7223 | |
| 206 | E | A | -1.4118 | |
| 207 | V | A | 0.7198 | |
| 208 | L | A | 0.0000 | |
| 209 | E | A | -1.8417 | |
| 210 | A | A | -0.7137 | |
| 211 | A | A | 0.0886 | |
| 212 | L | A | -0.0493 | |
| 213 | K | A | -1.5105 | |
| 214 | V | A | -1.6913 | |
| 215 | R | A | -3.4957 | |
| 216 | R | A | -3.6065 | |
| 217 | E | A | -3.4910 | |
| 218 | Q | A | -3.0972 | |
| 219 | L | A | 0.0000 | |
| 220 | E | A | -3.0219 | |
| 221 | K | A | -2.9001 | |
| 222 | V | A | -0.7319 | |
| 223 | F | A | 0.0000 | |
| 224 | G | A | -2.7570 | |
| 225 | E | A | -3.0636 | |
| 226 | Q | A | -2.9863 | |
| 227 | S | A | -3.3039 | |
| 228 | K | A | -3.2374 | |
| 229 | G | A | -2.6449 | |
| 230 | S | A | 0.0000 | |
| 231 | I | A | 0.0000 | |
| 232 | V | A | -1.1537 | |
| 233 | K | A | -2.1956 | |
| 234 | A | A | 0.0000 | |
| 235 | S | A | -2.5748 | |
| 236 | R | A | -4.0056 | |
| 237 | E | A | -3.8220 | |
| 238 | K | A | -3.2941 | |
| 239 | I | A | 0.0000 | |
| 240 | R | A | -3.8460 | |
| 241 | A | A | -2.4156 | |
| 242 | L | A | -1.9025 | |
| 243 | S | A | -2.4403 | |
| 244 | Q | A | -2.8298 | |
| 245 | H | A | -3.3390 | |
| 246 | E | A | -3.8150 | |
| 247 | E | A | -3.6566 | |
| 248 | G | A | -2.4070 | |
| 249 | P | A | -1.2421 | |
| 250 | P | A | -1.0751 | |
| 251 | R | A | -0.6617 | |
| 252 | I | A | 1.9739 | |
| 253 | W | A | 1.9008 | |
| 254 | P | A | 1.3307 | |
| 255 | F | A | 2.0957 | |
| 256 | G | A | 0.4627 | |
| 257 | G | A | -0.8328 | |
| 258 | E | A | -2.0808 | |
| 259 | S | A | -1.8432 | |
| 260 | S | A | -1.1662 | |
| 261 | G | A | -0.7474 | |
| 262 | P | A | -0.3610 | |
| 263 | I | A | -0.0315 | |
| 264 | N | A | -0.6999 | |
| 265 | L | A | 0.0000 | |
| 266 | L | A | -0.6889 | |
| 267 | H | A | -1.2914 | |
| 268 | K | A | -1.3754 | |
| 269 | H | A | -1.6236 | |
| 270 | P | A | 0.0000 | |
| 271 | S | A | -0.8726 | |
| 272 | Q | A | -0.9914 | |
| 273 | S | A | -1.2874 | |
| 274 | N | A | -1.2194 | |
| 275 | Q | A | -1.4355 | |
| 276 | F | A | -0.9215 | |
| 277 | G | A | 0.0000 | |
| 278 | R | A | -1.5403 | |
| 279 | L | A | 0.0000 | |
| 280 | Y | A | 0.0000 | |
| 281 | E | A | -0.7402 | |
| 282 | A | A | 0.0000 | |
| 283 | H | A | -2.1243 | |
| 284 | P | A | 0.0000 | |
| 285 | D | A | -3.8993 | |
| 286 | D | A | -3.3826 | |
| 287 | H | A | -2.8457 | |
| 288 | K | A | -3.6412 | |
| 289 | Q | A | 0.0000 | |
| 290 | L | A | 0.0000 | |
| 291 | Q | A | -3.7459 | |
| 292 | D | A | -3.0560 | |
| 293 | L | A | -1.7586 | |
| 294 | D | A | -2.3443 | |
| 295 | L | A | 0.0000 | |
| 296 | M | A | 0.0000 | |
| 297 | V | A | 0.0000 | |
| 298 | S | A | 0.0000 | |
| 299 | F | A | 0.0000 | |
| 300 | A | A | -0.5695 | |
| 301 | N | A | -1.1087 | |
| 302 | I | A | 0.0000 | |
| 303 | T | A | -1.5604 | |
| 304 | K | A | -2.4167 | |
| 305 | G | A | -2.0210 | |
| 306 | S | A | 0.0000 | |
| 307 | M | A | 0.0120 | |
| 308 | A | A | 0.0000 | |
| 309 | G | A | 0.0000 | |
| 310 | P | A | 0.0784 | |
| 311 | Y | A | 0.0000 | |
| 312 | Y | A | 0.0020 | |
| 313 | N | A | 0.0000 | |
| 314 | S | A | -1.2039 | |
| 315 | R | A | -2.4812 | |
| 316 | A | A | 0.0000 | |
| 317 | T | A | -0.6870 | |
| 318 | K | A | 0.0000 | |
| 319 | I | A | 0.0000 | |
| 320 | S | A | 0.0000 | |
| 321 | V | A | 0.0000 | |
| 322 | V | A | 0.0000 | |
| 323 | V | A | 0.0000 | |
| 324 | E | A | -2.2446 | |
| 325 | G | A | 0.0000 | |
| 326 | E | A | -2.4417 | |
| 327 | G | A | 0.0000 | |
| 328 | F | A | -0.7551 | |
| 329 | F | A | 0.0000 | |
| 330 | E | A | -1.1999 | |
| 331 | M | A | 0.0000 | |
| 332 | A | A | -0.6676 | |
| 333 | C | A | 0.0000 | |
| 334 | P | A | -0.5899 | |
| 335 | H | A | -0.7836 | |
| 336 | L | A | -0.3224 | |
| 337 | S | A | -0.5750 | |
| 338 | S | A | -0.4683 | |
| 339 | S | A | -0.5481 | |
| 340 | S | A | -0.5600 | |
| 341 | G | A | -0.6223 | |
| 342 | S | A | -0.2876 | |
| 343 | Y | A | 0.1726 | |
| 344 | Q | A | -1.1333 | |
| 345 | K | A | -1.8771 | |
| 346 | I | A | 0.0000 | |
| 347 | S | A | -1.1511 | |
| 348 | A | A | -1.0873 | |
| 349 | R | A | -2.1156 | |
| 350 | L | A | 0.0000 | |
| 351 | R | A | -2.4396 | |
| 352 | R | A | -1.9418 | |
| 353 | G | A | -1.3240 | |
| 354 | V | A | 0.0000 | |
| 355 | V | A | 0.0000 | |
| 356 | F | A | 0.0000 | |
| 357 | V | A | 0.0000 | |
| 358 | A | A | 0.0000 | |
| 359 | P | A | -0.3337 | |
| 360 | A | A | -0.9587 | |
| 361 | G | A | -0.6882 | |
| 362 | H | A | 0.0000 | |
| 363 | P | A | -0.0111 | |
| 364 | V | A | 0.0000 | |
| 365 | A | A | 0.0000 | |
| 366 | V | A | 0.0000 | |
| 367 | I | A | 0.0000 | |
| 368 | A | A | 0.0000 | |
| 369 | S | A | -2.1517 | |
| 370 | Q | A | -2.8370 | |
| 371 | N | A | -2.6036 | |
| 372 | N | A | -2.4696 | |
| 373 | N | A | -2.2198 | |
| 374 | L | A | 0.0000 | |
| 375 | Q | A | -1.4400 | |
| 376 | V | A | 0.0000 | |
| 377 | L | A | 0.0000 | |
| 378 | C | A | 0.0665 | |
| 379 | F | A | 0.0000 | |
| 380 | E | A | 0.0000 | |
| 381 | V | A | -0.7992 | |
| 382 | N | A | -1.8049 | |
| 383 | A | A | 0.0000 | |
| 384 | H | A | -2.6581 | |
| 385 | G | A | -1.8021 | |
| 386 | N | A | -1.6138 | |
| 387 | S | A | -0.8024 | |
| 388 | R | A | -0.3672 | |
| 389 | F | A | 0.5177 | |
| 390 | P | A | 0.0784 | |
| 391 | L | A | 0.2481 | |
| 392 | A | A | -0.6412 | |
| 393 | G | A | 0.0000 | |
| 394 | K | A | -3.0707 | |
| 395 | G | A | -1.8759 | |
| 396 | N | A | 0.0000 | |
| 397 | I | A | -0.2784 | |
| 398 | V | A | 0.0000 | |
| 399 | N | A | -2.1408 | |
| 400 | E | A | -2.2012 | |
| 401 | F | A | -1.4908 | |
| 402 | E | A | -2.8420 | |
| 403 | R | A | -3.7943 | |
| 404 | D | A | -2.8264 | |
| 405 | A | A | -1.4065 | |
| 406 | K | A | 0.0000 | |
| 407 | E | A | -1.5365 | |
| 408 | L | A | 0.3624 | |
| 409 | A | A | 0.3028 | |
| 410 | F | A | 0.5183 | |
| 411 | N | A | -0.2386 | |
| 412 | L | A | 0.1988 | |
| 413 | P | A | -1.2422 | |
| 414 | S | A | -2.5592 | |
| 415 | R | A | -2.8106 | |
| 416 | E | A | -1.7645 | |
| 417 | V | A | 0.0000 | |
| 418 | E | A | -2.7734 | |
| 419 | R | A | -2.5801 | |
| 420 | I | A | -0.4884 | |
| 421 | F | A | -1.5226 | |
| 422 | K | A | -3.3919 | |
| 423 | N | A | -2.7478 | |
| 424 | Q | A | -2.4829 | |
| 425 | D | A | -3.2876 | |
| 426 | Q | A | -2.2117 | |
| 427 | A | A | -1.4005 | |
| 428 | F | A | 0.0000 | |
| 429 | F | A | 0.0000 | |
| 430 | F | A | -0.4841 | |
| 431 | P | A | 0.0000 | |
| 432 | G | A | 0.0000 | |
| 433 | P | A | -1.4636 | |
| 434 | N | A | -2.9324 | |
| 435 | K | A | -3.2922 | |
| 436 | Q | A | -3.4569 | |
| 437 | Q | A | -4.0642 | |
| 438 | E | A | -4.6482 | |
| 439 | E | A | -4.5620 | |
| 440 | G | A | -3.5587 | |
| 441 | G | A | -3.6396 | |
| 442 | R | A | -3.9338 | |
| 443 | G | A | -2.8209 | |
| 444 | G | A | -2.0038 | |
| 445 | R | A | -2.4018 | |
| 446 | A | A | -0.7341 | |
| 447 | F | A | 0.5495 | |
| 448 | E | A | -1.0784 |
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 | -1.4077 | 6.5579 | View | CSV | PDB |
| 4.5 | -1.5081 | 6.4946 | View | CSV | PDB |
| 5.0 | -1.636 | 6.4232 | View | CSV | PDB |
| 5.5 | -1.7664 | 6.3547 | View | CSV | PDB |
| 6.0 | -1.8715 | 6.3005 | View | CSV | PDB |
| 6.5 | -1.9307 | 6.268 | View | CSV | PDB |
| 7.0 | -1.9418 | 6.2535 | View | CSV | PDB |
| 7.5 | -1.9197 | 6.2482 | View | CSV | PDB |
| 8.0 | -1.88 | 6.2465 | View | CSV | PDB |
| 8.5 | -1.8302 | 6.2459 | View | CSV | PDB |
| 9.0 | -1.7721 | 6.2458 | 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