| Chain sequence(s) | MALVDKHKVKRQRLDRICEGIRPQIMNGPLHPRPLVALLDGRDCTVEMPILKDLATVAFCDAQSTQEIHEKVLNEAVGAMMYHTITLTREDLEKFKALRVIVRIGSGYDNVDIKAAGELGIAVCNIPSAAVEETADSTICHILNLYRRNTWLYQALREGTRVQSVEQIREVASGAARIRGETLGLIGFGRTGQAVAVRAKAFGFSVLFYDPYLQDGTERSLGVQRVYTLQDLLYQSDCVSLHCNLNEHNHHLINDFTIKQMRQGAFLVNAARGGLVDEKALAQALKEGRIRGAALDVHESEPFSFAQGPLKDAPNLICTPHTAWYSEQASLEMREAAATEIRRAITGRIPESLRNCVNKEFFVTTAPWSVIDQQAIHPELNGATYRYPPGIVGVAPGGLPAAMEGIIPGGIPVTHNLPTVAHPSQAPSPNQPTKHGDNREHPNEQ input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| 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 partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:12:21)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/394594c86f2588/tmp/folded.pdb (00:12:21)
[INFO] Main: Simulation completed successfully. (00:18:54)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 1.6805 | |
| 2 | A | A | 1.7808 | |
| 3 | L | A | 2.1466 | |
| 4 | V | A | 1.5525 | |
| 5 | D | A | -1.2234 | |
| 6 | K | A | -2.5988 | |
| 7 | H | A | -3.2464 | |
| 8 | K | A | -3.3618 | |
| 9 | V | A | -1.6708 | |
| 10 | K | A | -3.7297 | |
| 11 | R | A | -3.9850 | |
| 12 | Q | A | -3.1633 | |
| 13 | R | A | -2.9990 | |
| 14 | L | A | -1.2961 | |
| 15 | D | A | -3.1430 | |
| 16 | R | A | -2.7244 | |
| 17 | I | A | -0.0263 | |
| 18 | C | A | -0.0834 | |
| 19 | E | A | -1.6002 | |
| 20 | G | A | -0.6811 | |
| 21 | I | A | 1.0886 | |
| 22 | R | A | -0.5824 | |
| 23 | P | A | -0.3681 | |
| 24 | Q | A | -0.6140 | |
| 25 | I | A | 0.1703 | |
| 26 | M | A | 0.3712 | |
| 27 | N | A | -1.1308 | |
| 28 | G | A | -0.4061 | |
| 29 | P | A | -0.4959 | |
| 30 | L | A | -0.5327 | |
| 31 | H | A | -1.5271 | |
| 32 | P | A | -1.1218 | |
| 33 | R | A | -1.7443 | |
| 34 | P | A | 0.0000 | |
| 35 | L | A | 0.0000 | |
| 36 | V | A | 0.0000 | |
| 37 | A | A | 0.0000 | |
| 38 | L | A | 0.0000 | |
| 39 | L | A | 0.0000 | |
| 40 | D | A | -1.5407 | |
| 41 | G | A | -1.6845 | |
| 42 | R | A | -2.4615 | |
| 43 | D | A | -1.7460 | |
| 44 | C | A | -0.3836 | |
| 45 | T | A | -0.3517 | |
| 46 | V | A | -0.2596 | |
| 47 | E | A | 0.0000 | |
| 48 | M | A | -0.5476 | |
| 49 | P | A | -0.7493 | |
| 50 | I | A | -0.6463 | |
| 51 | L | A | 0.0000 | |
| 52 | K | A | -2.3990 | |
| 53 | D | A | -2.5655 | |
| 54 | L | A | -1.3366 | |
| 55 | A | A | 0.0000 | |
| 56 | T | A | -0.7980 | |
| 57 | V | A | 0.2324 | |
| 58 | A | A | 0.4432 | |
| 59 | F | A | 0.4981 | |
| 60 | C | A | -0.9974 | |
| 61 | D | A | -2.5403 | |
| 62 | A | A | 0.0000 | |
| 63 | Q | A | -2.1154 | |
| 64 | S | A | -1.6093 | |
| 65 | T | A | -1.6142 | |
| 66 | Q | A | -2.1900 | |
| 67 | E | A | -2.4394 | |
| 68 | I | A | 0.0000 | |
| 69 | H | A | -2.7404 | |
| 70 | E | A | -3.7541 | |
| 71 | K | A | -3.4662 | |
| 72 | V | A | 0.0000 | |
| 73 | L | A | -3.0554 | |
| 74 | N | A | -3.8472 | |
| 75 | E | A | -3.4773 | |
| 76 | A | A | 0.0000 | |
| 77 | V | A | 0.0000 | |
| 78 | G | A | 0.0000 | |
| 79 | A | A | 0.0000 | |
| 80 | M | A | 0.0000 | |
| 81 | M | A | 0.0000 | |
| 82 | Y | A | -0.0377 | |
| 83 | H | A | -0.5953 | |
| 84 | T | A | -0.7596 | |
| 85 | I | A | 0.0000 | |
| 86 | T | A | -0.5425 | |
| 87 | L | A | 0.0000 | |
| 88 | T | A | -1.5800 | |
| 89 | R | A | -2.8341 | |
| 90 | E | A | -3.1673 | |
| 91 | D | A | -2.3992 | |
| 92 | L | A | 0.0000 | |
| 93 | E | A | -3.3447 | |
| 94 | K | A | -3.0298 | |
| 95 | F | A | 0.0000 | |
| 96 | K | A | -3.2954 | |
| 97 | A | A | -1.8097 | |
| 98 | L | A | 0.0000 | |
| 99 | R | A | -0.2249 | |
| 100 | V | A | 0.0000 | |
| 101 | I | A | 0.0000 | |
| 102 | V | A | 0.0000 | |
| 103 | R | A | 0.0000 | |
| 104 | I | A | 0.0000 | |
| 105 | G | A | -0.1472 | |
| 106 | S | A | -0.4665 | |
| 107 | G | A | -0.5509 | |
| 108 | Y | A | -0.3300 | |
| 109 | D | A | -1.2279 | |
| 110 | N | A | 0.0000 | |
| 111 | V | A | 0.0000 | |
| 112 | D | A | -1.6472 | |
| 113 | I | A | -1.3233 | |
| 114 | K | A | -2.1518 | |
| 115 | A | A | 0.0000 | |
| 116 | A | A | 0.0000 | |
| 117 | G | A | 0.0000 | |
| 118 | E | A | -0.7282 | |
| 119 | L | A | -0.5878 | |
| 120 | G | A | -0.2302 | |
| 121 | I | A | 0.0000 | |
| 122 | A | A | 0.0000 | |
| 123 | V | A | 0.0000 | |
| 124 | C | A | 0.0000 | |
| 125 | N | A | 0.0000 | |
| 126 | I | A | 0.0000 | |
| 127 | P | A | -0.6235 | |
| 128 | S | A | -1.0873 | |
| 129 | A | A | -0.9111 | |
| 130 | A | A | -1.2272 | |
| 131 | V | A | 0.0000 | |
| 132 | E | A | -2.7109 | |
| 133 | E | A | -1.6347 | |
| 134 | T | A | -1.1264 | |
| 135 | A | A | 0.0000 | |
| 136 | D | A | -2.0584 | |
| 137 | S | A | -0.7204 | |
| 138 | T | A | 0.0000 | |
| 139 | I | A | 0.0000 | |
| 140 | C | A | 0.1267 | |
| 141 | H | A | 0.0000 | |
| 142 | I | A | 0.0000 | |
| 143 | L | A | -0.0559 | |
| 144 | N | A | -0.7313 | |
| 145 | L | A | 0.0000 | |
| 146 | Y | A | 0.0000 | |
| 147 | R | A | -1.8981 | |
| 148 | R | A | -1.3328 | |
| 149 | N | A | -1.3605 | |
| 150 | T | A | -0.5455 | |
| 151 | W | A | -0.3677 | |
| 152 | L | A | 0.1039 | |
| 153 | Y | A | 0.3574 | |
| 154 | Q | A | -1.1901 | |
| 155 | A | A | -0.9272 | |
| 156 | L | A | -0.4173 | |
| 157 | R | A | -2.2091 | |
| 158 | E | A | -2.7776 | |
| 159 | G | A | -2.0645 | |
| 160 | T | A | -1.5295 | |
| 161 | R | A | -1.8764 | |
| 162 | V | A | -0.9840 | |
| 163 | Q | A | -1.1917 | |
| 164 | S | A | -0.7540 | |
| 165 | V | A | 0.2972 | |
| 166 | E | A | -1.9811 | |
| 167 | Q | A | -1.8100 | |
| 168 | I | A | -0.4362 | |
| 169 | R | A | -2.3373 | |
| 170 | E | A | -2.5825 | |
| 171 | V | A | -1.0464 | |
| 172 | A | A | -1.3879 | |
| 173 | S | A | -1.4435 | |
| 174 | G | A | -1.4278 | |
| 175 | A | A | -1.3646 | |
| 176 | A | A | -1.4588 | |
| 177 | R | A | -2.5246 | |
| 178 | I | A | -1.7689 | |
| 179 | R | A | -2.5492 | |
| 180 | G | A | -1.7972 | |
| 181 | E | A | -1.5101 | |
| 182 | T | A | -0.8148 | |
| 183 | L | A | 0.0000 | |
| 184 | G | A | 0.0000 | |
| 185 | L | A | 0.0000 | |
| 186 | I | A | 0.0000 | |
| 187 | G | A | 0.0000 | |
| 188 | F | A | 0.0000 | |
| 189 | G | A | -1.1542 | |
| 190 | R | A | -2.3468 | |
| 191 | T | A | -1.6967 | |
| 192 | G | A | 0.0000 | |
| 193 | Q | A | -0.5164 | |
| 194 | A | A | -0.8878 | |
| 195 | V | A | 0.0000 | |
| 196 | A | A | 0.0000 | |
| 197 | V | A | 1.3386 | |
| 198 | R | A | 0.1255 | |
| 199 | A | A | 0.0000 | |
| 200 | K | A | -0.4069 | |
| 201 | A | A | 0.0808 | |
| 202 | F | A | -0.1151 | |
| 203 | G | A | -1.1641 | |
| 204 | F | A | 0.0000 | |
| 205 | S | A | -0.9739 | |
| 206 | V | A | 0.0000 | |
| 207 | L | A | 0.0000 | |
| 208 | F | A | 0.0000 | |
| 209 | Y | A | 0.3014 | |
| 210 | D | A | 0.4373 | |
| 211 | P | A | 0.4126 | |
| 212 | Y | A | 0.8369 | |
| 213 | L | A | -0.1893 | |
| 214 | Q | A | -1.6970 | |
| 215 | D | A | -2.5223 | |
| 216 | G | A | -1.9560 | |
| 217 | T | A | -1.6378 | |
| 218 | E | A | -1.9276 | |
| 219 | R | A | -2.5283 | |
| 220 | S | A | -1.0951 | |
| 221 | L | A | -0.3730 | |
| 222 | G | A | -1.1228 | |
| 223 | V | A | -0.9932 | |
| 224 | Q | A | -1.4880 | |
| 225 | R | A | 0.0000 | |
| 226 | V | A | 0.1140 | |
| 227 | Y | A | 1.0568 | |
| 228 | T | A | 0.0937 | |
| 229 | L | A | -0.0348 | |
| 230 | Q | A | -0.9084 | |
| 231 | D | A | -0.7792 | |
| 232 | L | A | 0.0000 | |
| 233 | L | A | 0.0000 | |
| 234 | Y | A | -0.0988 | |
| 235 | Q | A | -0.4922 | |
| 236 | S | A | 0.0000 | |
| 237 | D | A | -0.8532 | |
| 238 | C | A | 0.0000 | |
| 239 | V | A | 0.0000 | |
| 240 | S | A | 0.0000 | |
| 241 | L | A | 0.0000 | |
| 242 | H | A | 0.0000 | |
| 243 | C | A | -0.8075 | |
| 244 | N | A | -1.4953 | |
| 245 | L | A | -1.5022 | |
| 246 | N | A | -2.2249 | |
| 247 | E | A | -2.7910 | |
| 248 | H | A | -2.2202 | |
| 249 | N | A | 0.0000 | |
| 250 | H | A | -2.0336 | |
| 251 | H | A | -1.2446 | |
| 252 | L | A | -0.4206 | |
| 253 | I | A | 0.0000 | |
| 254 | N | A | -1.3090 | |
| 255 | D | A | -1.8592 | |
| 256 | F | A | 0.4603 | |
| 257 | T | A | 0.0000 | |
| 258 | I | A | 0.0000 | |
| 259 | K | A | -1.8544 | |
| 260 | Q | A | 0.0000 | |
| 261 | M | A | 0.0000 | |
| 262 | R | A | -1.6336 | |
| 263 | Q | A | -2.1439 | |
| 264 | G | A | -1.8358 | |
| 265 | A | A | 0.0000 | |
| 266 | F | A | 0.0000 | |
| 267 | L | A | 0.0000 | |
| 268 | V | A | 0.0000 | |
| 269 | N | A | 0.0000 | |
| 270 | A | A | -0.0504 | |
| 271 | A | A | -0.3734 | |
| 272 | R | A | -0.9420 | |
| 273 | G | A | 0.0000 | |
| 274 | G | A | -1.2057 | |
| 275 | L | A | 0.0000 | |
| 276 | V | A | 0.0000 | |
| 277 | D | A | -1.7179 | |
| 278 | E | A | 0.0000 | |
| 279 | K | A | -2.4352 | |
| 280 | A | A | 0.0000 | |
| 281 | L | A | 0.0000 | |
| 282 | A | A | 0.0000 | |
| 283 | Q | A | -2.9599 | |
| 284 | A | A | 0.0000 | |
| 285 | L | A | 0.0000 | |
| 286 | K | A | -3.5963 | |
| 287 | E | A | -3.3473 | |
| 288 | G | A | -2.8116 | |
| 289 | R | A | -2.7017 | |
| 290 | I | A | 0.0000 | |
| 291 | R | A | -2.3114 | |
| 292 | G | A | 0.0000 | |
| 293 | A | A | 0.0000 | |
| 294 | A | A | 0.0000 | |
| 295 | L | A | 0.0000 | |
| 296 | D | A | 0.0000 | |
| 297 | V | A | 0.0000 | |
| 298 | H | A | 0.0000 | |
| 299 | E | A | -1.7978 | |
| 300 | S | A | -1.4326 | |
| 301 | E | A | -1.6582 | |
| 302 | P | A | -1.0664 | |
| 303 | F | A | -0.3794 | |
| 304 | S | A | 0.0080 | |
| 305 | F | A | 0.7092 | |
| 306 | A | A | -0.4329 | |
| 307 | Q | A | -1.5231 | |
| 308 | G | A | -1.7953 | |
| 309 | P | A | -1.9753 | |
| 310 | L | A | 0.0000 | |
| 311 | K | A | -2.3783 | |
| 312 | D | A | -2.9189 | |
| 313 | A | A | -2.3085 | |
| 314 | P | A | -2.0285 | |
| 315 | N | A | -1.3961 | |
| 316 | L | A | 0.0000 | |
| 317 | I | A | 0.0000 | |
| 318 | C | A | 0.3347 | |
| 319 | T | A | -0.0857 | |
| 320 | P | A | -0.4728 | |
| 321 | H | A | -0.2308 | |
| 322 | T | A | 0.2702 | |
| 323 | A | A | 0.0000 | |
| 324 | W | A | 0.2053 | |
| 325 | Y | A | 0.7640 | |
| 326 | S | A | -0.7860 | |
| 327 | E | A | -2.1559 | |
| 328 | Q | A | -2.1409 | |
| 329 | A | A | 0.0000 | |
| 330 | S | A | -0.9825 | |
| 331 | L | A | -1.1446 | |
| 332 | E | A | -2.4728 | |
| 333 | M | A | 0.0000 | |
| 334 | R | A | -1.0298 | |
| 335 | E | A | -1.5919 | |
| 336 | A | A | -1.2147 | |
| 337 | A | A | 0.0000 | |
| 338 | A | A | 0.0000 | |
| 339 | T | A | -0.8113 | |
| 340 | E | A | 0.0000 | |
| 341 | I | A | 0.0000 | |
| 342 | R | A | -0.9592 | |
| 343 | R | A | -1.6911 | |
| 344 | A | A | 0.0000 | |
| 345 | I | A | -0.5321 | |
| 346 | T | A | -0.7015 | |
| 347 | G | A | -1.7948 | |
| 348 | R | A | -2.7240 | |
| 349 | I | A | -1.8615 | |
| 350 | P | A | -1.9074 | |
| 351 | E | A | -2.8242 | |
| 352 | S | A | -2.0375 | |
| 353 | L | A | 0.0000 | |
| 354 | R | A | -1.5857 | |
| 355 | N | A | -0.9063 | |
| 356 | C | A | -1.0158 | |
| 357 | V | A | -0.5710 | |
| 358 | N | A | 0.0000 | |
| 359 | K | A | -2.4535 | |
| 360 | E | A | -2.2939 | |
| 361 | F | A | -0.9499 | |
| 362 | F | A | -0.1403 | |
| 363 | V | A | 1.2923 | |
| 364 | T | A | 0.5958 | |
| 365 | T | A | 0.5085 | |
| 366 | A | A | 0.4290 | |
| 367 | P | A | 0.5181 | |
| 368 | W | A | 1.7521 | |
| 369 | S | A | 1.4876 | |
| 370 | V | A | 2.1809 | |
| 371 | I | A | 1.6245 | |
| 372 | D | A | -1.2344 | |
| 373 | Q | A | -1.4301 | |
| 374 | Q | A | -1.6328 | |
| 375 | A | A | -0.4592 | |
| 376 | I | A | 0.8023 | |
| 377 | H | A | -0.5840 | |
| 378 | P | A | -0.8428 | |
| 379 | E | A | -1.4996 | |
| 380 | L | A | -0.2413 | |
| 381 | N | A | -1.0921 | |
| 382 | G | A | -0.7846 | |
| 383 | A | A | -0.2242 | |
| 384 | T | A | 0.0967 | |
| 385 | Y | A | 0.5557 | |
| 386 | R | A | -0.5627 | |
| 387 | Y | A | 0.5304 | |
| 388 | P | A | -0.2059 | |
| 389 | P | A | 0.0768 | |
| 390 | G | A | 0.7619 | |
| 391 | I | A | 2.5065 | |
| 392 | V | A | 2.8102 | |
| 393 | G | A | 1.6590 | |
| 394 | V | A | 1.8804 | |
| 395 | A | A | 0.5852 | |
| 396 | P | A | -0.1786 | |
| 397 | G | A | -0.4986 | |
| 398 | G | A | -0.0556 | |
| 399 | L | A | 1.1091 | |
| 400 | P | A | 0.5048 | |
| 401 | A | A | 0.5160 | |
| 402 | A | A | 0.1595 | |
| 403 | M | A | 0.1195 | |
| 404 | E | A | -1.0820 | |
| 405 | G | A | 0.2530 | |
| 406 | I | A | 2.2881 | |
| 407 | I | A | 2.5988 | |
| 408 | P | A | 0.9192 | |
| 409 | G | A | 0.0491 | |
| 410 | G | A | 0.4334 | |
| 411 | I | A | 1.9498 | |
| 412 | P | A | 1.3306 | |
| 413 | V | A | 1.7276 | |
| 414 | T | A | 0.1806 | |
| 415 | H | A | -0.9388 | |
| 416 | N | A | -0.8931 | |
| 417 | L | A | 0.7720 | |
| 418 | P | A | 0.5309 | |
| 419 | T | A | 0.7991 | |
| 420 | V | A | 1.6201 | |
| 421 | A | A | 0.3043 | |
| 422 | H | A | -0.8565 | |
| 423 | P | A | -0.8810 | |
| 424 | S | A | -1.1702 | |
| 425 | Q | A | -1.5042 | |
| 426 | A | A | -0.8090 | |
| 427 | P | A | -0.8117 | |
| 428 | S | A | -0.8682 | |
| 429 | P | A | -1.3393 | |
| 430 | N | A | -2.1380 | |
| 431 | Q | A | -2.2131 | |
| 432 | P | A | -1.7452 | |
| 433 | T | A | -1.7438 | |
| 434 | K | A | -2.5233 | |
| 435 | H | A | -2.4956 | |
| 436 | G | A | -2.7695 | |
| 437 | D | A | -3.2448 | |
| 438 | N | A | -3.5244 | |
| 439 | R | A | -3.8974 | |
| 440 | E | A | -3.3531 | |
| 441 | H | A | -2.6188 | |
| 442 | P | A | -2.0523 | |
| 443 | N | A | -2.7356 | |
| 444 | E | A | -3.1214 | |
| 445 | Q | A | -2.4069 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.5147 | 5.2087 | View | CSV | PDB |
| 4.5 | -0.5842 | 5.2087 | View | CSV | PDB |
| 5.0 | -0.67 | 5.2087 | View | CSV | PDB |
| 5.5 | -0.7559 | 5.2087 | View | CSV | PDB |
| 6.0 | -0.8248 | 5.2087 | View | CSV | PDB |
| 6.5 | -0.866 | 5.2087 | View | CSV | PDB |
| 7.0 | -0.8805 | 5.2087 | View | CSV | PDB |
| 7.5 | -0.8775 | 5.2087 | View | CSV | PDB |
| 8.0 | -0.8643 | 5.2087 | View | CSV | PDB |
| 8.5 | -0.8429 | 5.2087 | View | CSV | PDB |
| 9.0 | -0.8135 | 5.2087 | 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