| Chain sequence(s) | MDRCKENCVSRPVKTTVPFGPKRVLVTEQIPSQNLGSASSGQAQRVLCPSNSQRVPSQAQKLGAGQKPAPKQLPAASVPRPVSRLNNPQKNEQPAASGNDSEKEQASLQKTEDTKKRQWTLEDFDIGRPLGKGKFGNVYLARERQSKFILALKVLFKTQLEKANVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSNGELKIADFGWSVHAPSSRRTTMCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGMPPFEAHTYQETYRRISRVEFTFPDFVTEGARDLISRLLKHNASQRLTLAEVLEHPWIKANSSKPPTGHTSKEPTSKSS 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] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:03)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:03)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:08)
[INFO] FoldX: Starting FoldX energy minimization (00:00:08)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:17:09)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/ab6891ac5a082f/tmp/folded.pdb (00:17:09)
[INFO] Main: Simulation completed successfully. (00:23:37)
|
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 | -0.1905 | |
| 2 | D | A | -2.0669 | |
| 3 | R | A | -2.5291 | |
| 4 | C | A | -1.8981 | |
| 5 | K | A | -2.8764 | |
| 6 | E | A | -2.7145 | |
| 7 | N | A | -1.7897 | |
| 8 | C | A | 0.2532 | |
| 9 | V | A | 1.1065 | |
| 10 | S | A | -0.0349 | |
| 11 | R | A | -1.3504 | |
| 12 | P | A | -0.7544 | |
| 13 | V | A | 0.3446 | |
| 14 | K | A | -0.9615 | |
| 15 | T | A | -0.0507 | |
| 16 | T | A | 0.6879 | |
| 17 | V | A | 1.4696 | |
| 18 | P | A | 1.3503 | |
| 19 | F | A | 1.5862 | |
| 20 | G | A | -0.0164 | |
| 21 | P | A | -1.1095 | |
| 22 | K | A | -1.5888 | |
| 23 | R | A | -0.7537 | |
| 24 | V | A | 0.5671 | |
| 25 | L | A | 1.6062 | |
| 26 | V | A | 0.9424 | |
| 27 | T | A | 0.2612 | |
| 28 | E | A | -0.2399 | |
| 29 | Q | A | -0.4868 | |
| 30 | I | A | 0.8630 | |
| 31 | P | A | -0.0037 | |
| 32 | S | A | -0.6663 | |
| 33 | Q | A | -1.3808 | |
| 34 | N | A | -1.2425 | |
| 35 | L | A | 0.3581 | |
| 36 | G | A | -0.0412 | |
| 37 | S | A | -0.1414 | |
| 38 | A | A | -0.3460 | |
| 39 | S | A | -0.5740 | |
| 40 | S | A | -0.8279 | |
| 41 | G | A | -1.7062 | |
| 42 | Q | A | -1.9759 | |
| 43 | A | A | -1.9990 | |
| 44 | Q | A | -2.0556 | |
| 45 | R | A | -1.1508 | |
| 46 | V | A | 0.7459 | |
| 47 | L | A | 1.5471 | |
| 48 | C | A | 0.7219 | |
| 49 | P | A | -0.1477 | |
| 50 | S | A | -0.8440 | |
| 51 | N | A | -2.0435 | |
| 52 | S | A | -1.7943 | |
| 53 | Q | A | -2.1365 | |
| 54 | R | A | -1.8778 | |
| 55 | V | A | 0.3510 | |
| 56 | P | A | -0.3738 | |
| 57 | S | A | -0.6811 | |
| 58 | Q | A | -1.5731 | |
| 59 | A | A | -1.5583 | |
| 60 | Q | A | -1.9292 | |
| 61 | K | A | -1.5833 | |
| 62 | L | A | 0.2280 | |
| 63 | G | A | -0.1324 | |
| 64 | A | A | -0.3091 | |
| 65 | G | A | -1.4509 | |
| 66 | Q | A | -2.2893 | |
| 67 | K | A | -2.4937 | |
| 68 | P | A | -1.4713 | |
| 69 | A | A | -0.8619 | |
| 70 | P | A | -1.3278 | |
| 71 | K | A | -2.1175 | |
| 72 | Q | A | -1.4478 | |
| 73 | L | A | 0.5026 | |
| 74 | P | A | 0.3613 | |
| 75 | A | A | 0.2283 | |
| 76 | A | A | 0.2916 | |
| 77 | S | A | 0.6364 | |
| 78 | V | A | 1.2092 | |
| 79 | P | A | -0.4058 | |
| 80 | R | A | -1.4013 | |
| 81 | P | A | -0.3507 | |
| 82 | V | A | 0.8056 | |
| 83 | S | A | -0.0915 | |
| 84 | R | A | -1.0941 | |
| 85 | L | A | -0.2646 | |
| 86 | N | A | -1.5367 | |
| 87 | N | A | -2.0056 | |
| 88 | P | A | -2.1897 | |
| 89 | Q | A | -2.7441 | |
| 90 | K | A | -3.3649 | |
| 91 | N | A | -3.5400 | |
| 92 | E | A | -3.4587 | |
| 93 | Q | A | -2.4771 | |
| 94 | P | A | -1.2401 | |
| 95 | A | A | -0.3136 | |
| 96 | A | A | -0.1733 | |
| 97 | S | A | -0.9075 | |
| 98 | G | A | -1.6037 | |
| 99 | N | A | -3.0416 | |
| 100 | D | A | -4.2165 | |
| 101 | S | A | -3.6466 | |
| 102 | E | A | -4.4472 | |
| 103 | K | A | -4.3995 | |
| 104 | E | A | -4.0528 | |
| 105 | Q | A | -3.4408 | |
| 106 | A | A | -2.5518 | |
| 107 | S | A | -2.2711 | |
| 108 | L | A | -1.3959 | |
| 109 | Q | A | -2.7834 | |
| 110 | K | A | -3.0952 | |
| 111 | T | A | -2.5055 | |
| 112 | E | A | -3.9312 | |
| 113 | D | A | -4.2461 | |
| 114 | T | A | -3.3119 | |
| 115 | K | A | -4.1628 | |
| 116 | K | A | -4.2841 | |
| 117 | R | A | -3.9824 | |
| 118 | Q | A | -3.1256 | |
| 119 | W | A | -1.5542 | |
| 120 | T | A | -1.1044 | |
| 121 | L | A | -0.7505 | |
| 122 | E | A | -2.0024 | |
| 123 | D | A | 0.0000 | |
| 124 | F | A | 0.0000 | |
| 125 | D | A | -2.2829 | |
| 126 | I | A | -0.5683 | |
| 127 | G | A | -1.0668 | |
| 128 | R | A | -1.6067 | |
| 129 | P | A | -1.0426 | |
| 130 | L | A | -0.5302 | |
| 131 | G | A | -1.1192 | |
| 132 | K | A | -2.3139 | |
| 133 | G | A | -2.1165 | |
| 134 | K | A | -2.1929 | |
| 135 | F | A | -1.0895 | |
| 136 | G | A | -1.0604 | |
| 137 | N | A | -1.0777 | |
| 138 | V | A | -0.5271 | |
| 139 | Y | A | -0.2576 | |
| 140 | L | A | -0.2140 | |
| 141 | A | A | 0.0000 | |
| 142 | R | A | -2.2578 | |
| 143 | E | A | -2.5700 | |
| 144 | R | A | -3.5496 | |
| 145 | Q | A | -2.6925 | |
| 146 | S | A | -2.0538 | |
| 147 | K | A | -2.9193 | |
| 148 | F | A | -1.1972 | |
| 149 | I | A | -0.2592 | |
| 150 | L | A | 0.0000 | |
| 151 | A | A | 0.0000 | |
| 152 | L | A | 0.0000 | |
| 153 | K | A | -0.3493 | |
| 154 | V | A | 0.0000 | |
| 155 | L | A | 0.0000 | |
| 156 | F | A | -0.2792 | |
| 157 | K | A | -1.4996 | |
| 158 | T | A | -1.5636 | |
| 159 | Q | A | -2.1004 | |
| 160 | L | A | 0.0000 | |
| 161 | E | A | -3.6205 | |
| 162 | K | A | -3.3373 | |
| 163 | A | A | -2.3506 | |
| 164 | N | A | -2.7935 | |
| 165 | V | A | 0.0000 | |
| 166 | E | A | -3.1923 | |
| 167 | H | A | -2.8805 | |
| 168 | Q | A | -2.3018 | |
| 169 | L | A | 0.0000 | |
| 170 | R | A | -3.2891 | |
| 171 | R | A | -3.3586 | |
| 172 | E | A | 0.0000 | |
| 173 | V | A | -1.8296 | |
| 174 | E | A | -2.9788 | |
| 175 | I | A | 0.0000 | |
| 176 | Q | A | 0.0000 | |
| 177 | S | A | -1.7009 | |
| 178 | H | A | -2.1279 | |
| 179 | L | A | 0.0000 | |
| 180 | R | A | -2.3162 | |
| 181 | H | A | 0.0000 | |
| 182 | P | A | -0.8436 | |
| 183 | N | A | 0.0000 | |
| 184 | I | A | 0.0000 | |
| 185 | L | A | 0.0000 | |
| 186 | R | A | -1.4189 | |
| 187 | L | A | 0.0000 | |
| 188 | Y | A | 0.0000 | |
| 189 | G | A | 0.0000 | |
| 190 | Y | A | -0.2947 | |
| 191 | F | A | 0.0000 | |
| 192 | H | A | -1.4062 | |
| 193 | D | A | -1.1451 | |
| 194 | A | A | -0.5977 | |
| 195 | T | A | -0.6585 | |
| 196 | R | A | -0.9772 | |
| 197 | V | A | 0.0000 | |
| 198 | Y | A | 0.0000 | |
| 199 | L | A | 0.0000 | |
| 200 | I | A | 0.0000 | |
| 201 | L | A | 0.0000 | |
| 202 | E | A | 0.0000 | |
| 203 | Y | A | 0.6658 | |
| 204 | A | A | 0.0000 | |
| 205 | P | A | 0.4340 | |
| 206 | L | A | 0.6873 | |
| 207 | G | A | 0.1498 | |
| 208 | T | A | -0.4074 | |
| 209 | V | A | 0.0000 | |
| 210 | Y | A | -1.4057 | |
| 211 | R | A | -2.5174 | |
| 212 | E | A | -1.7816 | |
| 213 | L | A | 0.0000 | |
| 214 | Q | A | -2.2572 | |
| 215 | K | A | -2.3464 | |
| 216 | L | A | -1.1174 | |
| 217 | S | A | -1.0977 | |
| 218 | K | A | -1.7111 | |
| 219 | F | A | 0.0000 | |
| 220 | D | A | -2.6681 | |
| 221 | E | A | -2.2721 | |
| 222 | Q | A | -2.6596 | |
| 223 | R | A | -2.0781 | |
| 224 | T | A | 0.0000 | |
| 225 | A | A | 0.0000 | |
| 226 | T | A | 0.0000 | |
| 227 | Y | A | 0.0000 | |
| 228 | I | A | 0.0000 | |
| 229 | T | A | 0.0000 | |
| 230 | E | A | 0.0000 | |
| 231 | L | A | 0.0000 | |
| 232 | A | A | 0.0000 | |
| 233 | N | A | 0.0000 | |
| 234 | A | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | S | A | -0.7154 | |
| 237 | Y | A | -0.9713 | |
| 238 | C | A | 0.0000 | |
| 239 | H | A | -1.5619 | |
| 240 | S | A | -1.5019 | |
| 241 | K | A | -2.5615 | |
| 242 | R | A | -2.8533 | |
| 243 | V | A | 0.0000 | |
| 244 | I | A | 0.0000 | |
| 245 | H | A | 0.0000 | |
| 246 | R | A | 0.0000 | |
| 247 | D | A | 0.0000 | |
| 248 | I | A | 0.0000 | |
| 249 | K | A | -0.2676 | |
| 250 | P | A | 0.0000 | |
| 251 | E | A | -0.8202 | |
| 252 | N | A | 0.0000 | |
| 253 | L | A | 0.0000 | |
| 254 | L | A | 0.0439 | |
| 255 | L | A | 0.0000 | |
| 256 | G | A | 0.0000 | |
| 257 | S | A | -0.6106 | |
| 258 | N | A | -1.3506 | |
| 259 | G | A | 0.0000 | |
| 260 | E | A | -0.8648 | |
| 261 | L | A | 0.0000 | |
| 262 | K | A | 0.0000 | |
| 263 | I | A | 0.0000 | |
| 264 | A | A | 0.0000 | |
| 265 | D | A | -0.8303 | |
| 266 | F | A | 0.0000 | |
| 267 | G | A | -0.9218 | |
| 268 | W | A | -0.1717 | |
| 269 | S | A | 0.0000 | |
| 270 | V | A | -1.0015 | |
| 271 | H | A | -1.8730 | |
| 272 | A | A | -2.0406 | |
| 273 | P | A | -1.3724 | |
| 274 | S | A | -1.2612 | |
| 275 | S | A | -1.6920 | |
| 276 | R | A | -2.7843 | |
| 277 | R | A | -2.2075 | |
| 278 | T | A | -1.3584 | |
| 279 | T | A | -0.5131 | |
| 280 | M | A | -0.2727 | |
| 281 | C | A | 0.0000 | |
| 282 | G | A | 0.0000 | |
| 283 | T | A | 0.0000 | |
| 284 | L | A | 0.0000 | |
| 285 | D | A | 0.0000 | |
| 286 | Y | A | 0.0000 | |
| 287 | L | A | 0.0000 | |
| 288 | P | A | 0.0000 | |
| 289 | P | A | 0.0000 | |
| 290 | E | A | -1.2435 | |
| 291 | M | A | 0.0000 | |
| 292 | I | A | 0.0000 | |
| 293 | E | A | -1.0349 | |
| 294 | G | A | -1.4132 | |
| 295 | R | A | -2.1744 | |
| 296 | M | A | -1.3545 | |
| 297 | H | A | 0.0000 | |
| 298 | D | A | -2.1211 | |
| 299 | E | A | -1.8551 | |
| 300 | K | A | -1.2285 | |
| 301 | V | A | 0.0000 | |
| 302 | D | A | 0.0000 | |
| 303 | L | A | 0.0000 | |
| 304 | W | A | 0.0000 | |
| 305 | S | A | 0.0000 | |
| 306 | L | A | 0.0000 | |
| 307 | G | A | 0.0000 | |
| 308 | V | A | 0.0000 | |
| 309 | L | A | 0.0000 | |
| 310 | C | A | 0.0000 | |
| 311 | Y | A | 0.0000 | |
| 312 | E | A | 0.0000 | |
| 313 | F | A | 0.0000 | |
| 314 | L | A | 0.0000 | |
| 315 | V | A | 0.0331 | |
| 316 | G | A | -0.3806 | |
| 317 | M | A | -0.1320 | |
| 318 | P | A | 0.0000 | |
| 319 | P | A | 0.0000 | |
| 320 | F | A | 0.0000 | |
| 321 | E | A | -0.8261 | |
| 322 | A | A | -1.1225 | |
| 323 | H | A | -1.4934 | |
| 324 | T | A | -0.8160 | |
| 325 | Y | A | -0.2143 | |
| 326 | Q | A | -1.4285 | |
| 327 | E | A | -1.4178 | |
| 328 | T | A | 0.0000 | |
| 329 | Y | A | -1.0128 | |
| 330 | R | A | -2.1182 | |
| 331 | R | A | -2.0051 | |
| 332 | I | A | 0.0000 | |
| 333 | S | A | 0.0000 | |
| 334 | R | A | -2.5841 | |
| 335 | V | A | -1.5855 | |
| 336 | E | A | -1.8605 | |
| 337 | F | A | -0.5593 | |
| 338 | T | A | -0.2502 | |
| 339 | F | A | -0.0764 | |
| 340 | P | A | -0.2149 | |
| 341 | D | A | -1.0352 | |
| 342 | F | A | 0.8805 | |
| 343 | V | A | 0.0000 | |
| 344 | T | A | -1.0085 | |
| 345 | E | A | -2.1802 | |
| 346 | G | A | -1.4413 | |
| 347 | A | A | 0.0000 | |
| 348 | R | A | -1.6294 | |
| 349 | D | A | -1.7160 | |
| 350 | L | A | 0.0000 | |
| 351 | I | A | 0.0000 | |
| 352 | S | A | -0.9600 | |
| 353 | R | A | -1.6835 | |
| 354 | L | A | 0.0000 | |
| 355 | L | A | 0.0000 | |
| 356 | K | A | -1.8622 | |
| 357 | H | A | -1.9254 | |
| 358 | N | A | -1.9481 | |
| 359 | A | A | -1.5635 | |
| 360 | S | A | -1.3886 | |
| 361 | Q | A | -2.0260 | |
| 362 | R | A | 0.0000 | |
| 363 | L | A | -0.9610 | |
| 364 | T | A | -1.0307 | |
| 365 | L | A | 0.0000 | |
| 366 | A | A | -1.1873 | |
| 367 | E | A | -2.0817 | |
| 368 | V | A | 0.0000 | |
| 369 | L | A | 0.0000 | |
| 370 | E | A | -2.8315 | |
| 371 | H | A | 0.0000 | |
| 372 | P | A | -1.5441 | |
| 373 | W | A | 0.0000 | |
| 374 | I | A | 0.0000 | |
| 375 | K | A | -2.6257 | |
| 376 | A | A | -1.2176 | |
| 377 | N | A | -1.8321 | |
| 378 | S | A | -1.7236 | |
| 379 | S | A | -1.4572 | |
| 380 | K | A | -1.9315 | |
| 381 | P | A | -1.2973 | |
| 382 | P | A | -1.3279 | |
| 383 | T | A | -0.8348 | |
| 384 | G | A | -1.1076 | |
| 385 | H | A | -1.6020 | |
| 386 | T | A | -1.6633 | |
| 387 | S | A | -2.0261 | |
| 388 | K | A | -2.9514 | |
| 389 | E | A | -2.9070 | |
| 390 | P | A | -1.9749 | |
| 391 | T | A | -1.5749 | |
| 392 | S | A | -1.5033 | |
| 393 | K | A | -2.0203 | |
| 394 | S | A | -1.2265 | |
| 395 | S | A | -0.7890 |
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 | -1.1076 | 5.2526 | View | CSV | PDB |
| 4.5 | -1.1592 | 5.2563 | View | CSV | PDB |
| 5.0 | -1.2185 | 5.2668 | View | CSV | PDB |
| 5.5 | -1.2691 | 5.292 | View | CSV | PDB |
| 6.0 | -1.2956 | 5.3381 | View | CSV | PDB |
| 6.5 | -1.2902 | 5.4013 | View | CSV | PDB |
| 7.0 | -1.2573 | 5.4732 | View | CSV | PDB |
| 7.5 | -1.2079 | 5.5483 | View | CSV | PDB |
| 8.0 | -1.1501 | 5.6244 | View | CSV | PDB |
| 8.5 | -1.0869 | 5.7002 | View | CSV | PDB |
| 9.0 | -1.0186 | 5.7742 | 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