| Chain sequence(s) | MDTRKRSIRVLMFPWLAHGHISAFLELAKALAKRNFIIYICSSSINLNTIKKTFPPKYTISIKLVELQIPSTPQLPPHYHTTNGLPPHLMDHLKRALDSARPAFSTILKTLQPDLVIYDFLQPWAPEEAALQNIPAVVFFSTGAAASSFIMYHCFGAPSAYPFPSIYIREYEYDNFSRLVRPNCDANDHAKVSDCIKRSFNVVLMKTFRELEGKYIEFHSELTQKKVVPVGPLVQVDDGINNDNTFRDEKNDHIIQWLDQKDRRSTIFASFGSEYFLSDNEIEEIGCGLELSKVNFIWVLRFPACDKITIDEKLPRGFLERVRGRGMVVEGWAPQRRILLHPSIGGFLSHCGWSSVMEGIFSGVPIVAVPMHLDQPLNARLVEEVGVGEEVVRGKDGRFERDVVARVVKRVVLEGEELWRRAAEMSEMVREKGEEELDEVVEELLGLCKRDERLNHESQSSMMGLNI 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] (00:00:01)
[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 (00:16:08)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/12db2ba76920db/tmp/folded.pdb (00:16:08)
[INFO] Main: Simulation completed successfully. (00:22:53)
|
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 | -0.0785 | |
| 2 | D | A | -2.1001 | |
| 3 | T | A | -2.3126 | |
| 4 | R | A | -3.6233 | |
| 5 | K | A | -3.8757 | |
| 6 | R | A | -3.3369 | |
| 7 | S | A | -1.9870 | |
| 8 | I | A | 0.0000 | |
| 9 | R | A | -0.9213 | |
| 10 | V | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | H | A | -1.3416 | |
| 19 | G | A | -0.9297 | |
| 20 | H | A | -0.4885 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.4253 | |
| 23 | A | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | -0.0134 | |
| 26 | E | A | 0.0000 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.8384 | |
| 30 | A | A | 0.0000 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -0.8360 | |
| 33 | K | A | -2.0477 | |
| 34 | R | A | -1.6505 | |
| 35 | N | A | -1.8830 | |
| 36 | F | A | 0.0000 | |
| 37 | I | A | -0.1004 | |
| 38 | I | A | 0.0000 | |
| 39 | Y | A | -0.1705 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | S | A | -0.8280 | |
| 45 | I | A | -0.2392 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | N | A | -1.8330 | |
| 49 | T | A | -1.4473 | |
| 50 | I | A | 0.0000 | |
| 51 | K | A | -2.7666 | |
| 52 | K | A | -2.7130 | |
| 53 | T | A | -1.4422 | |
| 54 | F | A | -1.2627 | |
| 55 | P | A | -1.3078 | |
| 56 | P | A | -0.9407 | |
| 57 | K | A | -1.4442 | |
| 58 | Y | A | 0.0000 | |
| 59 | T | A | 0.1736 | |
| 60 | I | A | 1.5003 | |
| 61 | S | A | 0.2284 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.2947 | |
| 64 | L | A | -0.7278 | |
| 65 | V | A | -0.7566 | |
| 66 | E | A | -2.0076 | |
| 67 | L | A | 0.0000 | |
| 68 | Q | A | -1.8106 | |
| 69 | I | A | 0.0000 | |
| 70 | P | A | -0.8274 | |
| 71 | S | A | -0.8111 | |
| 72 | T | A | -0.7060 | |
| 73 | P | A | -0.8379 | |
| 74 | Q | A | -1.2118 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.8192 | |
| 77 | P | A | -0.7783 | |
| 78 | H | A | -0.9949 | |
| 79 | Y | A | -0.5708 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.9473 | |
| 83 | N | A | -1.6422 | |
| 84 | G | A | -0.7019 | |
| 85 | L | A | -0.5740 | |
| 86 | P | A | -0.4214 | |
| 87 | P | A | -0.8964 | |
| 88 | H | A | -1.4348 | |
| 89 | L | A | 0.0000 | |
| 90 | M | A | -1.3194 | |
| 91 | D | A | -2.9101 | |
| 92 | H | A | -2.1766 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | -1.9349 | |
| 95 | R | A | -2.7232 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -1.5259 | |
| 99 | S | A | -1.2271 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -1.0499 | |
| 102 | P | A | -0.7457 | |
| 103 | A | A | -0.9342 | |
| 104 | F | A | 0.0000 | |
| 105 | S | A | 0.0000 | |
| 106 | T | A | -0.7244 | |
| 107 | I | A | -0.8278 | |
| 108 | L | A | 0.0000 | |
| 109 | K | A | -1.8338 | |
| 110 | T | A | -0.9406 | |
| 111 | L | A | -0.8480 | |
| 112 | Q | A | -1.9500 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.3310 | |
| 115 | L | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | F | A | 0.2419 | |
| 121 | L | A | -0.0510 | |
| 122 | Q | A | 0.0000 | |
| 123 | P | A | -0.6584 | |
| 124 | W | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -0.5375 | |
| 128 | E | A | -0.4198 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -0.1664 | |
| 131 | L | A | 0.7412 | |
| 132 | Q | A | -0.9961 | |
| 133 | N | A | -1.4980 | |
| 134 | I | A | 0.0000 | |
| 135 | P | A | -0.9141 | |
| 136 | A | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | V | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | S | A | -0.0884 | |
| 142 | T | A | -0.1248 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | A | A | 0.0000 | |
| 147 | S | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | F | A | 0.0000 | |
| 150 | I | A | 0.7627 | |
| 151 | M | A | 0.0000 | |
| 152 | Y | A | 0.6664 | |
| 153 | H | A | 0.2918 | |
| 154 | C | A | 0.5886 | |
| 155 | F | A | 1.3855 | |
| 156 | G | A | 0.1274 | |
| 157 | A | A | 0.0991 | |
| 158 | P | A | -0.2417 | |
| 159 | S | A | -0.3929 | |
| 160 | A | A | -0.0878 | |
| 161 | Y | A | 0.0000 | |
| 162 | P | A | -0.1049 | |
| 163 | F | A | 0.0169 | |
| 164 | P | A | -0.0791 | |
| 165 | S | A | -0.2667 | |
| 166 | I | A | 0.0000 | |
| 167 | Y | A | 0.4126 | |
| 168 | I | A | 0.0000 | |
| 169 | R | A | 0.0000 | |
| 170 | E | A | -2.0357 | |
| 171 | Y | A | -1.7351 | |
| 172 | E | A | 0.0000 | |
| 173 | Y | A | -0.4773 | |
| 174 | D | A | -2.1175 | |
| 175 | N | A | -1.3155 | |
| 176 | F | A | 0.0000 | |
| 177 | S | A | -1.7263 | |
| 178 | R | A | -2.8295 | |
| 179 | L | A | -1.1381 | |
| 180 | V | A | 0.0000 | |
| 181 | R | A | -2.1510 | |
| 182 | P | A | -2.2178 | |
| 183 | N | A | -2.6164 | |
| 184 | C | A | -2.4178 | |
| 185 | D | A | -2.8652 | |
| 186 | A | A | -2.4223 | |
| 187 | N | A | -2.2161 | |
| 188 | D | A | -1.3622 | |
| 189 | H | A | -0.6755 | |
| 190 | A | A | -0.7308 | |
| 191 | K | A | -0.7109 | |
| 192 | V | A | -0.3059 | |
| 193 | S | A | -0.5495 | |
| 194 | D | A | -1.3242 | |
| 195 | C | A | 0.0000 | |
| 196 | I | A | 0.0000 | |
| 197 | K | A | -2.6221 | |
| 198 | R | A | -2.0584 | |
| 199 | S | A | 0.0000 | |
| 200 | F | A | -0.8111 | |
| 201 | N | A | -1.9897 | |
| 202 | V | A | 0.0000 | |
| 203 | V | A | 0.0000 | |
| 204 | L | A | 0.0000 | |
| 205 | M | A | 0.0000 | |
| 206 | K | A | 0.0000 | |
| 207 | T | A | 0.0000 | |
| 208 | F | A | 0.0000 | |
| 209 | R | A | -1.7565 | |
| 210 | E | A | -1.4565 | |
| 211 | L | A | 0.0000 | |
| 212 | E | A | 0.0000 | |
| 213 | G | A | -1.7315 | |
| 214 | K | A | -2.0694 | |
| 215 | Y | A | 0.0000 | |
| 216 | I | A | 0.0000 | |
| 217 | E | A | -2.8566 | |
| 218 | F | A | -1.7192 | |
| 219 | H | A | 0.0000 | |
| 220 | S | A | -2.2695 | |
| 221 | E | A | -2.6809 | |
| 222 | L | A | -0.9672 | |
| 223 | T | A | -1.6537 | |
| 224 | Q | A | -2.4660 | |
| 225 | K | A | -2.3584 | |
| 226 | K | A | -2.1060 | |
| 227 | V | A | 0.0000 | |
| 228 | V | A | 0.0000 | |
| 229 | P | A | 0.0000 | |
| 230 | V | A | 0.0000 | |
| 231 | G | A | 0.0000 | |
| 232 | P | A | 0.0000 | |
| 233 | L | A | 0.0000 | |
| 234 | V | A | -0.0645 | |
| 235 | Q | A | -0.7826 | |
| 236 | V | A | 0.0667 | |
| 237 | D | A | -2.0840 | |
| 238 | D | A | -2.1941 | |
| 239 | G | A | -1.6574 | |
| 240 | I | A | -0.0854 | |
| 241 | N | A | -2.2100 | |
| 242 | N | A | -2.6496 | |
| 243 | D | A | -3.0875 | |
| 244 | N | A | -2.6636 | |
| 245 | T | A | -0.9624 | |
| 246 | F | A | -0.0347 | |
| 247 | R | A | -2.6593 | |
| 248 | D | A | -2.6316 | |
| 249 | E | A | -3.5442 | |
| 250 | K | A | -3.3980 | |
| 251 | N | A | -2.3898 | |
| 252 | D | A | -2.7681 | |
| 253 | H | A | -2.3669 | |
| 254 | I | A | 0.0000 | |
| 255 | I | A | -1.7397 | |
| 256 | Q | A | -2.4251 | |
| 257 | W | A | -1.7583 | |
| 258 | L | A | 0.0000 | |
| 259 | D | A | -3.4332 | |
| 260 | Q | A | -3.0236 | |
| 261 | K | A | -3.1543 | |
| 262 | D | A | -3.7873 | |
| 263 | R | A | -3.8838 | |
| 264 | R | A | -2.5959 | |
| 265 | S | A | -1.7817 | |
| 266 | T | A | 0.0000 | |
| 267 | I | A | 0.0000 | |
| 268 | F | A | 0.0000 | |
| 269 | A | A | 0.0000 | |
| 270 | S | A | 0.0000 | |
| 271 | F | A | 0.0000 | |
| 272 | G | A | -0.3715 | |
| 273 | S | A | -0.6502 | |
| 274 | E | A | -0.9742 | |
| 275 | Y | A | -0.0474 | |
| 276 | F | A | 0.3056 | |
| 277 | L | A | -0.3921 | |
| 278 | S | A | -1.3349 | |
| 279 | D | A | -2.7286 | |
| 280 | N | A | -2.7668 | |
| 281 | E | A | 0.0000 | |
| 282 | I | A | 0.0000 | |
| 283 | E | A | -2.1639 | |
| 284 | E | A | 0.0000 | |
| 285 | I | A | 0.0000 | |
| 286 | G | A | 0.0000 | |
| 287 | C | A | -0.6388 | |
| 288 | G | A | 0.0000 | |
| 289 | L | A | 0.0000 | |
| 290 | E | A | -0.6453 | |
| 291 | L | A | -0.6221 | |
| 292 | S | A | 0.0000 | |
| 293 | K | A | -1.7075 | |
| 294 | V | A | 0.0000 | |
| 295 | N | A | -1.4254 | |
| 296 | F | A | 0.0000 | |
| 297 | I | A | 0.0000 | |
| 298 | W | A | 0.0000 | |
| 299 | V | A | 0.0000 | |
| 300 | L | A | 0.0000 | |
| 301 | R | A | -0.4638 | |
| 302 | F | A | -0.6222 | |
| 303 | P | A | -0.6487 | |
| 304 | A | A | -0.6361 | |
| 305 | C | A | -0.4515 | |
| 306 | D | A | -2.0457 | |
| 307 | K | A | -2.1265 | |
| 308 | I | A | -1.5852 | |
| 309 | T | A | -1.8848 | |
| 310 | I | A | -1.5683 | |
| 311 | D | A | -2.9283 | |
| 312 | E | A | -3.0242 | |
| 313 | K | A | -2.6647 | |
| 314 | L | A | 0.0000 | |
| 315 | P | A | -2.0258 | |
| 316 | R | A | -2.9699 | |
| 317 | G | A | -2.2619 | |
| 318 | F | A | 0.0000 | |
| 319 | L | A | -2.0749 | |
| 320 | E | A | -3.3374 | |
| 321 | R | A | -3.2048 | |
| 322 | V | A | 0.0000 | |
| 323 | R | A | -3.1178 | |
| 324 | G | A | -2.0081 | |
| 325 | R | A | -1.6432 | |
| 326 | G | A | -1.3287 | |
| 327 | M | A | -0.3162 | |
| 328 | V | A | 0.0746 | |
| 329 | V | A | -0.3998 | |
| 330 | E | A | -1.4695 | |
| 331 | G | A | -0.4999 | |
| 332 | W | A | 0.5206 | |
| 333 | A | A | 0.0000 | |
| 334 | P | A | -0.6640 | |
| 335 | Q | A | -0.6815 | |
| 336 | R | A | -1.1391 | |
| 337 | R | A | -1.8975 | |
| 338 | I | A | 0.0000 | |
| 339 | L | A | 0.0000 | |
| 340 | L | A | 0.1400 | |
| 341 | H | A | -0.9331 | |
| 342 | P | A | -1.6131 | |
| 343 | S | A | 0.0000 | |
| 344 | I | A | 0.0000 | |
| 345 | G | A | 0.0000 | |
| 346 | G | A | 0.0000 | |
| 347 | F | A | 0.0000 | |
| 348 | L | A | 0.0000 | |
| 349 | S | A | 0.0000 | |
| 350 | H | A | -0.1392 | |
| 351 | C | A | 0.0000 | |
| 352 | G | A | -0.0381 | |
| 353 | W | A | 0.0000 | |
| 354 | S | A | -0.3079 | |
| 355 | S | A | 0.0000 | |
| 356 | V | A | 0.0000 | |
| 357 | M | A | 0.0000 | |
| 358 | E | A | -0.2140 | |
| 359 | G | A | 0.0000 | |
| 360 | I | A | 0.0000 | |
| 361 | F | A | -0.4550 | |
| 362 | S | A | -0.2950 | |
| 363 | G | A | 0.0000 | |
| 364 | V | A | 0.0000 | |
| 365 | P | A | 0.0000 | |
| 366 | I | A | 0.0000 | |
| 367 | V | A | 0.0000 | |
| 368 | A | A | 0.0000 | |
| 369 | V | A | 0.0000 | |
| 370 | P | A | 0.0000 | |
| 371 | M | A | 0.2682 | |
| 372 | H | A | 0.3497 | |
| 373 | L | A | 1.0954 | |
| 374 | D | A | 0.5359 | |
| 375 | Q | A | 0.0000 | |
| 376 | P | A | 0.0000 | |
| 377 | L | A | 0.0000 | |
| 378 | N | A | 0.0000 | |
| 379 | A | A | 0.0000 | |
| 380 | R | A | -0.5699 | |
| 381 | L | A | 0.0000 | |
| 382 | V | A | 0.0000 | |
| 383 | E | A | -1.0082 | |
| 384 | E | A | -0.9953 | |
| 385 | V | A | -0.4951 | |
| 386 | G | A | -1.1097 | |
| 387 | V | A | 0.0000 | |
| 388 | G | A | 0.0000 | |
| 389 | E | A | -0.6264 | |
| 390 | E | A | 0.0000 | |
| 391 | V | A | 0.0000 | |
| 392 | V | A | 0.2740 | |
| 393 | R | A | -1.1394 | |
| 394 | G | A | -1.9210 | |
| 395 | K | A | -3.0035 | |
| 396 | D | A | -3.1064 | |
| 397 | G | A | -2.1441 | |
| 398 | R | A | -2.1020 | |
| 399 | F | A | 0.0000 | |
| 400 | E | A | -2.3397 | |
| 401 | R | A | -2.3017 | |
| 402 | D | A | -2.6270 | |
| 403 | V | A | -1.6872 | |
| 404 | V | A | 0.0000 | |
| 405 | A | A | 0.0000 | |
| 406 | R | A | -2.7685 | |
| 407 | V | A | -1.6729 | |
| 408 | V | A | 0.0000 | |
| 409 | K | A | -2.0481 | |
| 410 | R | A | -2.9838 | |
| 411 | V | A | 0.0000 | |
| 412 | V | A | 0.0000 | |
| 413 | L | A | -0.6560 | |
| 414 | E | A | -2.6623 | |
| 415 | G | A | 0.0000 | |
| 416 | E | A | -3.6599 | |
| 417 | E | A | -3.6875 | |
| 418 | L | A | -2.7103 | |
| 419 | W | A | -2.6955 | |
| 420 | R | A | -3.5468 | |
| 421 | R | A | -2.6606 | |
| 422 | A | A | 0.0000 | |
| 423 | A | A | -2.0344 | |
| 424 | E | A | -2.6213 | |
| 425 | M | A | 0.0000 | |
| 426 | S | A | 0.0000 | |
| 427 | E | A | -3.1588 | |
| 428 | M | A | -2.3435 | |
| 429 | V | A | 0.0000 | |
| 430 | R | A | -3.2500 | |
| 431 | E | A | -3.8823 | |
| 432 | K | A | -3.5758 | |
| 433 | G | A | -2.9953 | |
| 434 | E | A | -4.0359 | |
| 435 | E | A | -3.9596 | |
| 436 | E | A | 0.0000 | |
| 437 | L | A | 0.0000 | |
| 438 | D | A | -3.5932 | |
| 439 | E | A | -2.6583 | |
| 440 | V | A | 0.0000 | |
| 441 | V | A | -1.7207 | |
| 442 | E | A | -2.5423 | |
| 443 | E | A | -1.8451 | |
| 444 | L | A | 0.0000 | |
| 445 | L | A | -1.2882 | |
| 446 | G | A | -1.6210 | |
| 447 | L | A | 0.0000 | |
| 448 | C | A | -2.1229 | |
| 449 | K | A | -3.3587 | |
| 450 | R | A | -3.5473 | |
| 451 | D | A | -3.3197 | |
| 452 | E | A | -4.2879 | |
| 453 | R | A | -4.1223 | |
| 454 | L | A | -2.1380 | |
| 455 | N | A | -2.8047 | |
| 456 | H | A | -3.1949 | |
| 457 | E | A | -2.8916 | |
| 458 | S | A | -1.5297 | |
| 459 | Q | A | -1.6921 | |
| 460 | S | A | -0.8012 | |
| 461 | S | A | -0.3477 | |
| 462 | M | A | 0.8744 | |
| 463 | M | A | 1.2002 | |
| 464 | G | A | 1.0017 | |
| 465 | L | A | 1.9200 | |
| 466 | N | A | 0.8097 | |
| 467 | I | A | 1.9106 |
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 | -0.7825 | 3.6588 | View | CSV | PDB |
| 4.5 | -0.8589 | 3.6641 | View | CSV | PDB |
| 5.0 | -0.9517 | 3.6759 | View | CSV | PDB |
| 5.5 | -1.0463 | 3.694 | View | CSV | PDB |
| 6.0 | -1.1294 | 3.7122 | View | CSV | PDB |
| 6.5 | -1.1906 | 3.724 | View | CSV | PDB |
| 7.0 | -1.2257 | 3.7293 | View | CSV | PDB |
| 7.5 | -1.2403 | 3.7312 | View | CSV | PDB |
| 8.0 | -1.2418 | 3.7319 | View | CSV | PDB |
| 8.5 | -1.2327 | 3.7321 | View | CSV | PDB |
| 9.0 | -1.2122 | 3.7321 | 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