| Chain sequence(s) | MMLGAEGGEGFVVKVRGLPWSCSADEVQRFFSDCKIQNGAQGIRFIYTREGRPSGEAFVELESEDEVKLALKKDRETMGHRYVEVFKSNNVEMDWVLKHTGPNSPDTANDGFVRLRGLPFGCSEEEIVQFFSGLEIVPNGITLPVDFQGRSTGEAFVQFASQEIAEKALKKHKERIGHRYIEIFKSSRAEVRTHYDPPRKLMAMQRPGPYDRPGAGRGYNSIGRGAGFERMRRGAYGGGYGGYDDYNGYNDGYGFGSDRFGRDLNYCFSGMSDHRYGDGGSTFQSTTGHCVHMRGLPYRATENDIYNFFSPLNPVRVHIETGPDGRVTGEADVEFATHEDAVAAMSKDKANMQHRYVELFLNSTAGASGGAYEHRYVELFLNSTAGASGGAYGSQMMGGMGLSNQSSYGGPASQQLSGGYGGGYGGQSSMSGYDQVLQENSSDFQSNIA 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. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:17:52)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/df281dfe6c81c7/tmp/folded.pdb (00:17:52)
[INFO] Main: Simulation completed successfully. (00:23:33)
|
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 | 1.8788 | |
| 2 | M | A | 2.2008 | |
| 3 | L | A | 1.8823 | |
| 4 | G | A | 0.1338 | |
| 5 | A | A | -0.7290 | |
| 6 | E | A | -2.3292 | |
| 7 | G | A | -2.0857 | |
| 8 | G | A | -2.1506 | |
| 9 | E | A | -2.5897 | |
| 10 | G | A | -1.6833 | |
| 11 | F | A | -2.0810 | |
| 12 | V | A | 0.0000 | |
| 13 | V | A | 0.0000 | |
| 14 | K | A | -1.3944 | |
| 15 | V | A | 0.0000 | |
| 16 | R | A | -1.7173 | |
| 17 | G | A | 0.0000 | |
| 18 | L | A | 0.0000 | |
| 19 | P | A | -0.1920 | |
| 20 | W | A | 0.6018 | |
| 21 | S | A | 0.2074 | |
| 22 | C | A | -0.3404 | |
| 23 | S | A | -1.1437 | |
| 24 | A | A | -1.8670 | |
| 25 | D | A | -2.9211 | |
| 26 | E | A | -2.9116 | |
| 27 | V | A | 0.0000 | |
| 28 | Q | A | -2.8129 | |
| 29 | R | A | -3.1710 | |
| 30 | F | A | -2.0207 | |
| 31 | F | A | 0.0000 | |
| 32 | S | A | -2.2677 | |
| 33 | D | A | -2.4893 | |
| 34 | C | A | 0.0000 | |
| 35 | K | A | -3.2143 | |
| 36 | I | A | 0.0000 | |
| 37 | Q | A | -2.4929 | |
| 38 | N | A | -2.5040 | |
| 39 | G | A | -2.1073 | |
| 40 | A | A | -2.0062 | |
| 41 | Q | A | -2.0138 | |
| 42 | G | A | 0.0000 | |
| 43 | I | A | 0.0000 | |
| 44 | R | A | -1.2281 | |
| 45 | F | A | -0.2378 | |
| 46 | I | A | 0.0000 | |
| 47 | Y | A | -1.1332 | |
| 48 | T | A | -2.0200 | |
| 49 | R | A | -3.0301 | |
| 50 | E | A | -3.0878 | |
| 51 | G | A | -2.4290 | |
| 52 | R | A | -2.4364 | |
| 53 | P | A | -0.9202 | |
| 54 | S | A | -0.8712 | |
| 55 | G | A | 0.0000 | |
| 56 | E | A | -0.9085 | |
| 57 | A | A | 0.0000 | |
| 58 | F | A | 0.0000 | |
| 59 | V | A | 0.0000 | |
| 60 | E | A | -1.8698 | |
| 61 | L | A | 0.0000 | |
| 62 | E | A | -3.1946 | |
| 63 | S | A | -2.7631 | |
| 64 | E | A | -3.4494 | |
| 65 | D | A | -3.4289 | |
| 66 | E | A | -3.0908 | |
| 67 | V | A | 0.0000 | |
| 68 | K | A | -3.0202 | |
| 69 | L | A | -2.1652 | |
| 70 | A | A | 0.0000 | |
| 71 | L | A | -1.7582 | |
| 72 | K | A | -2.7020 | |
| 73 | K | A | -2.8828 | |
| 74 | D | A | -3.0302 | |
| 75 | R | A | -3.5153 | |
| 76 | E | A | -3.1603 | |
| 77 | T | A | -1.7221 | |
| 78 | M | A | -1.1901 | |
| 79 | G | A | -1.1838 | |
| 80 | H | A | -1.4172 | |
| 81 | R | A | -1.5155 | |
| 82 | Y | A | -1.3676 | |
| 83 | V | A | 0.0000 | |
| 84 | E | A | -1.8113 | |
| 85 | V | A | 0.0000 | |
| 86 | F | A | -0.3758 | |
| 87 | K | A | -1.7728 | |
| 88 | S | A | -1.3392 | |
| 89 | N | A | -1.7868 | |
| 90 | N | A | -0.9813 | |
| 91 | V | A | 0.4283 | |
| 92 | E | A | -0.9689 | |
| 93 | M | A | 0.0000 | |
| 94 | D | A | -0.9215 | |
| 95 | W | A | 0.0567 | |
| 96 | V | A | -0.2393 | |
| 97 | L | A | -0.9916 | |
| 98 | K | A | -2.1707 | |
| 99 | H | A | -1.5035 | |
| 100 | T | A | -1.2792 | |
| 101 | G | A | -1.6628 | |
| 102 | P | A | -2.0494 | |
| 103 | N | A | -2.3269 | |
| 104 | S | A | -1.8941 | |
| 105 | P | A | -1.7619 | |
| 106 | D | A | -2.5182 | |
| 107 | T | A | -2.1425 | |
| 108 | A | A | -1.7587 | |
| 109 | N | A | -2.4352 | |
| 110 | D | A | -1.8660 | |
| 111 | G | A | -1.8440 | |
| 112 | F | A | -1.2696 | |
| 113 | V | A | 0.0000 | |
| 114 | R | A | -0.7248 | |
| 115 | L | A | 0.0000 | |
| 116 | R | A | -1.3920 | |
| 117 | G | A | -0.7491 | |
| 118 | L | A | 0.0000 | |
| 119 | P | A | 0.1003 | |
| 120 | F | A | 1.3945 | |
| 121 | G | A | -0.1034 | |
| 122 | C | A | 0.0000 | |
| 123 | S | A | -1.5125 | |
| 124 | E | A | -2.7575 | |
| 125 | E | A | -2.8024 | |
| 126 | E | A | -2.2063 | |
| 127 | I | A | 0.0000 | |
| 128 | V | A | -0.7291 | |
| 129 | Q | A | -1.6352 | |
| 130 | F | A | 0.0000 | |
| 131 | F | A | 0.0000 | |
| 132 | S | A | -0.7611 | |
| 133 | G | A | -1.0096 | |
| 134 | L | A | -1.2089 | |
| 135 | E | A | -1.4601 | |
| 136 | I | A | -0.3657 | |
| 137 | V | A | -0.2912 | |
| 138 | P | A | -0.7736 | |
| 139 | N | A | -1.3545 | |
| 140 | G | A | 0.0000 | |
| 141 | I | A | -0.3548 | |
| 142 | T | A | 0.0000 | |
| 143 | L | A | 0.4329 | |
| 144 | P | A | 0.6112 | |
| 145 | V | A | 1.1483 | |
| 146 | D | A | -0.0691 | |
| 147 | F | A | 0.8901 | |
| 148 | Q | A | -0.9394 | |
| 149 | G | A | -0.9464 | |
| 150 | R | A | -1.3245 | |
| 151 | S | A | 0.1403 | |
| 152 | T | A | 0.2191 | |
| 153 | G | A | 0.0000 | |
| 154 | E | A | -0.3193 | |
| 155 | A | A | 0.0000 | |
| 156 | F | A | 0.0000 | |
| 157 | V | A | 0.0000 | |
| 158 | Q | A | -0.8094 | |
| 159 | F | A | 0.0000 | |
| 160 | A | A | -0.7465 | |
| 161 | S | A | -1.6067 | |
| 162 | Q | A | -2.6501 | |
| 163 | E | A | -3.1195 | |
| 164 | I | A | -2.3164 | |
| 165 | A | A | 0.0000 | |
| 166 | E | A | -3.4206 | |
| 167 | K | A | -3.4390 | |
| 168 | A | A | 0.0000 | |
| 169 | L | A | -2.2055 | |
| 170 | K | A | -3.2309 | |
| 171 | K | A | -3.2202 | |
| 172 | H | A | -2.7284 | |
| 173 | K | A | -3.1289 | |
| 174 | E | A | -3.5537 | |
| 175 | R | A | -3.1847 | |
| 176 | I | A | 0.0000 | |
| 177 | G | A | -1.7247 | |
| 178 | H | A | -1.6804 | |
| 179 | R | A | -1.6175 | |
| 180 | Y | A | -1.4880 | |
| 181 | I | A | 0.0000 | |
| 182 | E | A | -1.6453 | |
| 183 | I | A | 0.0000 | |
| 184 | F | A | -0.4471 | |
| 185 | K | A | -1.5078 | |
| 186 | S | A | -1.2485 | |
| 187 | S | A | -2.0321 | |
| 188 | R | A | -2.6039 | |
| 189 | A | A | -1.6975 | |
| 190 | E | A | -2.0330 | |
| 191 | V | A | 0.0000 | |
| 192 | R | A | -2.5492 | |
| 193 | T | A | -1.7634 | |
| 194 | H | A | -1.2190 | |
| 195 | Y | A | -0.8938 | |
| 196 | D | A | -2.0134 | |
| 197 | P | A | -1.0465 | |
| 198 | P | A | -1.3547 | |
| 199 | R | A | -2.4539 | |
| 200 | K | A | -1.5173 | |
| 201 | L | A | 0.7458 | |
| 202 | M | A | 0.7237 | |
| 203 | A | A | 0.3606 | |
| 204 | M | A | 0.2898 | |
| 205 | Q | A | -1.1940 | |
| 206 | R | A | -2.1871 | |
| 207 | P | A | -1.8796 | |
| 208 | G | A | -1.2495 | |
| 209 | P | A | -0.6128 | |
| 210 | Y | A | 0.0030 | |
| 211 | D | A | -2.0668 | |
| 212 | R | A | -2.3209 | |
| 213 | P | A | -1.5785 | |
| 214 | G | A | -1.7045 | |
| 215 | A | A | -1.3562 | |
| 216 | G | A | -1.4987 | |
| 217 | R | A | -2.1357 | |
| 218 | G | A | -1.1830 | |
| 219 | Y | A | 0.0415 | |
| 220 | N | A | -0.5696 | |
| 221 | S | A | 0.0504 | |
| 222 | I | A | 1.0250 | |
| 223 | G | A | -0.7164 | |
| 224 | R | A | -1.8312 | |
| 225 | G | A | -1.5550 | |
| 226 | A | A | -0.4354 | |
| 227 | G | A | 0.0329 | |
| 228 | F | A | 0.3966 | |
| 229 | E | A | -1.5491 | |
| 230 | R | A | -2.1312 | |
| 231 | M | A | -1.6366 | |
| 232 | R | A | -2.8680 | |
| 233 | R | A | -2.8690 | |
| 234 | G | A | -1.4332 | |
| 235 | A | A | -0.0901 | |
| 236 | Y | A | 0.8856 | |
| 237 | G | A | -0.0975 | |
| 238 | G | A | -0.3607 | |
| 239 | G | A | -0.1400 | |
| 240 | Y | A | 0.6437 | |
| 241 | G | A | 0.1207 | |
| 242 | G | A | -0.2806 | |
| 243 | Y | A | -0.3143 | |
| 244 | D | A | -1.9790 | |
| 245 | D | A | -2.2039 | |
| 246 | Y | A | -0.6721 | |
| 247 | N | A | -0.9360 | |
| 248 | G | A | -0.5265 | |
| 249 | Y | A | -0.3121 | |
| 250 | N | A | -1.7526 | |
| 251 | D | A | -2.1669 | |
| 252 | G | A | -1.0936 | |
| 253 | Y | A | 0.8788 | |
| 254 | G | A | 1.0047 | |
| 255 | F | A | 1.7278 | |
| 256 | G | A | -0.4082 | |
| 257 | S | A | -1.3737 | |
| 258 | D | A | -2.6041 | |
| 259 | R | A | -2.0579 | |
| 260 | F | A | 0.0286 | |
| 261 | G | A | -1.2162 | |
| 262 | R | A | -2.3606 | |
| 263 | D | A | -2.2770 | |
| 264 | L | A | 0.2840 | |
| 265 | N | A | -0.1718 | |
| 266 | Y | A | 1.5878 | |
| 267 | C | A | 2.1181 | |
| 268 | F | A | 2.5245 | |
| 269 | S | A | 1.0130 | |
| 270 | G | A | 0.4361 | |
| 271 | M | A | 0.4018 | |
| 272 | S | A | -1.1823 | |
| 273 | D | A | -2.5267 | |
| 274 | H | A | -2.3488 | |
| 275 | R | A | -2.5724 | |
| 276 | Y | A | -0.7687 | |
| 277 | G | A | -1.4293 | |
| 278 | D | A | -2.3368 | |
| 279 | G | A | -1.6057 | |
| 280 | G | A | -1.3073 | |
| 281 | S | A | -1.0739 | |
| 282 | T | A | -0.6161 | |
| 283 | F | A | -0.6777 | |
| 284 | Q | A | -1.1566 | |
| 285 | S | A | -0.8349 | |
| 286 | T | A | -0.4937 | |
| 287 | T | A | -0.4580 | |
| 288 | G | A | -0.7973 | |
| 289 | H | A | 0.0000 | |
| 290 | C | A | 0.0000 | |
| 291 | V | A | 0.0000 | |
| 292 | H | A | -0.3802 | |
| 293 | M | A | 0.0000 | |
| 294 | R | A | -1.1303 | |
| 295 | G | A | -0.7004 | |
| 296 | L | A | 0.0000 | |
| 297 | P | A | 0.0000 | |
| 298 | Y | A | 0.0191 | |
| 299 | R | A | -1.2780 | |
| 300 | A | A | -1.3737 | |
| 301 | T | A | -1.7173 | |
| 302 | E | A | -2.5052 | |
| 303 | N | A | -2.4443 | |
| 304 | D | A | -2.3132 | |
| 305 | I | A | 0.0000 | |
| 306 | Y | A | -1.3350 | |
| 307 | N | A | -1.9363 | |
| 308 | F | A | -1.0073 | |
| 309 | F | A | 0.0000 | |
| 310 | S | A | -0.8596 | |
| 311 | P | A | -0.7197 | |
| 312 | L | A | -0.6334 | |
| 313 | N | A | -1.2451 | |
| 314 | P | A | 0.0000 | |
| 315 | V | A | 0.3384 | |
| 316 | R | A | -0.7860 | |
| 317 | V | A | -0.8064 | |
| 318 | H | A | -1.1904 | |
| 319 | I | A | -0.8408 | |
| 320 | E | A | -1.4618 | |
| 321 | T | A | -1.6171 | |
| 322 | G | A | -1.7348 | |
| 323 | P | A | -1.7226 | |
| 324 | D | A | -2.7137 | |
| 325 | G | A | -2.3771 | |
| 326 | R | A | -2.5003 | |
| 327 | V | A | -1.2828 | |
| 328 | T | A | -0.9161 | |
| 329 | G | A | 0.0000 | |
| 330 | E | A | -0.9425 | |
| 331 | A | A | 0.0000 | |
| 332 | D | A | -0.8131 | |
| 333 | V | A | 0.0000 | |
| 334 | E | A | 0.0000 | |
| 335 | F | A | 0.0000 | |
| 336 | A | A | -0.4428 | |
| 337 | T | A | -0.8074 | |
| 338 | H | A | -1.0753 | |
| 339 | E | A | -1.6687 | |
| 340 | D | A | -1.1274 | |
| 341 | A | A | 0.0000 | |
| 342 | V | A | 0.4101 | |
| 343 | A | A | -0.2594 | |
| 344 | A | A | 0.0000 | |
| 345 | M | A | -0.1570 | |
| 346 | S | A | -0.5670 | |
| 347 | K | A | -1.4012 | |
| 348 | D | A | -2.0999 | |
| 349 | K | A | -2.6055 | |
| 350 | A | A | -1.8464 | |
| 351 | N | A | -2.2755 | |
| 352 | M | A | 0.0000 | |
| 353 | Q | A | -2.1232 | |
| 354 | H | A | -2.0752 | |
| 355 | R | A | -1.7581 | |
| 356 | Y | A | -1.1339 | |
| 357 | V | A | 0.0000 | |
| 358 | E | A | -1.6042 | |
| 359 | L | A | 0.0000 | |
| 360 | F | A | 0.5480 | |
| 361 | L | A | 0.5276 | |
| 362 | N | A | -0.7653 | |
| 363 | S | A | -0.5861 | |
| 364 | T | A | -0.4739 | |
| 365 | A | A | -0.4540 | |
| 366 | G | A | -0.6228 | |
| 367 | A | A | -0.5840 | |
| 368 | S | A | -0.6978 | |
| 369 | G | A | -0.8786 | |
| 370 | G | A | -0.4492 | |
| 371 | A | A | -0.0224 | |
| 372 | Y | A | 0.1670 | |
| 373 | E | A | -2.0991 | |
| 374 | H | A | -2.2742 | |
| 375 | R | A | -1.8997 | |
| 376 | Y | A | 0.7640 | |
| 377 | V | A | 1.6901 | |
| 378 | E | A | 0.6150 | |
| 379 | L | A | 2.5189 | |
| 380 | F | A | 2.9548 | |
| 381 | L | A | 2.0561 | |
| 382 | N | A | -0.1925 | |
| 383 | S | A | -0.2902 | |
| 384 | T | A | -0.3207 | |
| 385 | A | A | -0.2435 | |
| 386 | G | A | -0.4643 | |
| 387 | A | A | -0.3631 | |
| 388 | S | A | -0.6116 | |
| 389 | G | A | -0.7771 | |
| 390 | G | A | -0.4509 | |
| 391 | A | A | 0.2276 | |
| 392 | Y | A | 0.9246 | |
| 393 | G | A | -0.0963 | |
| 394 | S | A | -0.5313 | |
| 395 | Q | A | -0.6268 | |
| 396 | M | A | 0.7222 | |
| 397 | M | A | 0.9144 | |
| 398 | G | A | 0.1755 | |
| 399 | G | A | -0.0774 | |
| 400 | M | A | 0.8017 | |
| 401 | G | A | 0.7264 | |
| 402 | L | A | 1.1633 | |
| 403 | S | A | -0.3743 | |
| 404 | N | A | -1.7152 | |
| 405 | Q | A | -2.0757 | |
| 406 | S | A | -1.0233 | |
| 407 | S | A | -0.1005 | |
| 408 | Y | A | 0.8093 | |
| 409 | G | A | -0.0388 | |
| 410 | G | A | -0.5445 | |
| 411 | P | A | -0.6372 | |
| 412 | A | A | -0.5229 | |
| 413 | S | A | -1.0560 | |
| 414 | Q | A | -1.6367 | |
| 415 | Q | A | -1.2220 | |
| 416 | L | A | 0.5104 | |
| 417 | S | A | 0.0667 | |
| 418 | G | A | -0.2358 | |
| 419 | G | A | -0.2420 | |
| 420 | Y | A | 0.6647 | |
| 421 | G | A | -0.2972 | |
| 422 | G | A | -0.3981 | |
| 423 | G | A | -0.2478 | |
| 424 | Y | A | 0.6568 | |
| 425 | G | A | -0.4673 | |
| 426 | G | A | -1.0461 | |
| 427 | Q | A | -1.5692 | |
| 428 | S | A | -0.8185 | |
| 429 | S | A | -0.0498 | |
| 430 | M | A | 0.5648 | |
| 431 | S | A | 0.2651 | |
| 432 | G | A | -0.1365 | |
| 433 | Y | A | -0.2081 | |
| 434 | D | A | -1.3321 | |
| 435 | Q | A | -0.5710 | |
| 436 | V | A | 1.2670 | |
| 437 | L | A | 1.1513 | |
| 438 | Q | A | -1.1887 | |
| 439 | E | A | -2.7472 | |
| 440 | N | A | -2.7914 | |
| 441 | S | A | -1.7685 | |
| 442 | S | A | -1.3450 | |
| 443 | D | A | -1.4161 | |
| 444 | F | A | 0.3797 | |
| 445 | Q | A | -1.0632 | |
| 446 | S | A | -0.5107 | |
| 447 | N | A | -0.5423 | |
| 448 | I | A | 1.3100 | |
| 449 | A | A | 0.7342 |
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 | -0.6354 | 5.7651 | View | CSV | PDB |
| 4.5 | -0.7157 | 5.7004 | View | CSV | PDB |
| 5.0 | -0.8133 | 5.6053 | View | CSV | PDB |
| 5.5 | -0.9112 | 5.4955 | View | CSV | PDB |
| 6.0 | -0.9934 | 5.3883 | View | CSV | PDB |
| 6.5 | -1.05 | 5.301 | View | CSV | PDB |
| 7.0 | -1.0812 | 5.2467 | View | CSV | PDB |
| 7.5 | -1.0952 | 5.2217 | View | CSV | PDB |
| 8.0 | -1.0993 | 5.2125 | View | CSV | PDB |
| 8.5 | -1.0946 | 5.2094 | View | CSV | PDB |
| 9.0 | -1.0794 | 5.2084 | 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