| Chain sequence(s) |
A: SFVKDFKPQALGDTNLFKPIKIGNNELLHRAVIPPLTRMRALHPGNIPNRDWAVEYYTQRAQRPGTMIITEGAFISPQAGGYDNAPGVWSEEQMVEWTKIFNAIHEKKSFVWVQLWVLGWAAFPDNLARDGLRYDSASDNVFMDAEQEAKAKKANNPQHSLTKDEIKQYIKEYVQAAKNSIAAGADGVEINSANGYLLNQFLDPHSNTRTDEYGGSIENRARFTLEVVDALVEAIGHEKVGLRLSPYGVFNSMSGGAETGIVAQYAYVAGELEKRAKAGKRLAFVHLVEPRVTNPFLTEGEGEYEGGSNDFVYSIWKGPVIRAGNFALHPEVVREEVKDKRTLIGYGRFFISNPDLVDRLEKGLPLNKYDRDTFYQMSAHGYIDYPTYEEALKLGWDKS
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] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:06:15)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/6a193165e7f434f/tmp/folded.pdb (00:06:15)
[INFO] Main: Simulation completed successfully. (00:08:29)
|
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 | S | A | -0.8299 | |
| 2 | F | A | -1.1074 | |
| 3 | V | A | -1.6432 | |
| 4 | K | A | -2.8230 | |
| 5 | D | A | -2.8016 | |
| 6 | F | A | -1.8503 | |
| 7 | K | A | -2.2789 | |
| 8 | P | A | -1.4838 | |
| 9 | Q | A | -1.4454 | |
| 10 | A | A | -1.4144 | |
| 11 | L | A | 0.0000 | |
| 12 | G | A | -1.9483 | |
| 13 | D | A | -2.3791 | |
| 14 | T | A | -1.9967 | |
| 15 | N | A | -2.3731 | |
| 16 | L | A | 0.0000 | |
| 17 | F | A | -0.9346 | |
| 18 | K | A | -1.9054 | |
| 19 | P | A | -1.1624 | |
| 20 | I | A | -1.5607 | |
| 21 | K | A | -2.4934 | |
| 22 | I | A | 0.0000 | |
| 23 | G | A | -1.8840 | |
| 24 | N | A | -2.2917 | |
| 25 | N | A | 0.0000 | |
| 26 | E | A | -2.2845 | |
| 27 | L | A | 0.0000 | |
| 28 | L | A | 0.0208 | |
| 29 | H | A | 0.0000 | |
| 30 | R | A | 0.0000 | |
| 31 | A | A | 0.0000 | |
| 32 | V | A | 0.0000 | |
| 33 | I | A | 0.0000 | |
| 34 | P | A | 0.0000 | |
| 35 | P | A | 0.0578 | |
| 36 | L | A | 0.1853 | |
| 37 | T | A | 0.2576 | |
| 38 | R | A | 0.0000 | |
| 39 | M | A | 0.2260 | |
| 40 | R | A | 0.0000 | |
| 41 | A | A | 0.0000 | |
| 42 | L | A | -0.8499 | |
| 43 | H | A | -1.3960 | |
| 44 | P | A | -1.1300 | |
| 45 | G | A | -1.1859 | |
| 46 | N | A | -1.0190 | |
| 47 | I | A | 0.0000 | |
| 48 | P | A | 0.0000 | |
| 49 | N | A | 0.0000 | |
| 50 | R | A | -2.9456 | |
| 51 | D | A | -2.7308 | |
| 52 | W | A | -1.4441 | |
| 53 | A | A | 0.0000 | |
| 54 | V | A | -1.3857 | |
| 55 | E | A | -1.6341 | |
| 56 | Y | A | 0.0000 | |
| 57 | Y | A | 0.0000 | |
| 58 | T | A | -1.1622 | |
| 59 | Q | A | -0.9855 | |
| 60 | R | A | 0.0000 | |
| 61 | A | A | 0.0000 | |
| 62 | Q | A | -1.8294 | |
| 63 | R | A | -1.1915 | |
| 64 | P | A | -1.2842 | |
| 65 | G | A | 0.0000 | |
| 66 | T | A | 0.0000 | |
| 67 | M | A | 0.0000 | |
| 68 | I | A | 0.0000 | |
| 69 | I | A | 0.0000 | |
| 70 | T | A | 0.0000 | |
| 71 | E | A | 0.0000 | |
| 72 | G | A | 0.0000 | |
| 73 | A | A | 0.0000 | |
| 74 | F | A | 0.0000 | |
| 75 | I | A | 0.0000 | |
| 76 | S | A | 0.0000 | |
| 77 | P | A | -0.5014 | |
| 78 | Q | A | -0.5825 | |
| 79 | A | A | 0.0000 | |
| 80 | G | A | 0.0000 | |
| 81 | G | A | -0.5334 | |
| 82 | Y | A | -0.2032 | |
| 83 | D | A | -0.9003 | |
| 84 | N | A | -0.6721 | |
| 85 | A | A | 0.0000 | |
| 86 | P | A | 0.0000 | |
| 87 | G | A | 0.0000 | |
| 88 | V | A | 0.0000 | |
| 89 | W | A | -0.7895 | |
| 90 | S | A | -1.1849 | |
| 91 | E | A | -2.1801 | |
| 92 | E | A | -2.2028 | |
| 93 | Q | A | 0.0000 | |
| 94 | M | A | -0.5706 | |
| 95 | V | A | 0.1983 | |
| 96 | E | A | -0.9463 | |
| 97 | W | A | 0.0000 | |
| 98 | T | A | -0.5585 | |
| 99 | K | A | -1.8877 | |
| 100 | I | A | 0.0000 | |
| 101 | F | A | 0.0000 | |
| 102 | N | A | -2.3567 | |
| 103 | A | A | 0.0000 | |
| 104 | I | A | 0.0000 | |
| 105 | H | A | -2.6327 | |
| 106 | E | A | -3.3223 | |
| 107 | K | A | -3.2078 | |
| 108 | K | A | -3.1533 | |
| 109 | S | A | 0.0000 | |
| 110 | F | A | -1.0373 | |
| 111 | V | A | 0.0000 | |
| 112 | W | A | 0.0000 | |
| 113 | V | A | 0.0000 | |
| 114 | Q | A | 0.0000 | |
| 115 | L | A | 0.0000 | |
| 116 | W | A | 0.0000 | |
| 117 | V | A | 0.0000 | |
| 118 | L | A | 0.0000 | |
| 119 | G | A | 0.0000 | |
| 120 | W | A | 0.0000 | |
| 121 | A | A | 0.0000 | |
| 122 | A | A | 0.0000 | |
| 123 | F | A | 0.2263 | |
| 124 | P | A | 0.0000 | |
| 125 | D | A | -2.1872 | |
| 126 | N | A | -1.5248 | |
| 127 | L | A | 0.0000 | |
| 128 | A | A | -2.1557 | |
| 129 | R | A | -3.1122 | |
| 130 | D | A | -3.0755 | |
| 131 | G | A | -2.0498 | |
| 132 | L | A | -1.3090 | |
| 133 | R | A | -1.2504 | |
| 134 | Y | A | 0.0000 | |
| 135 | D | A | 0.0000 | |
| 136 | S | A | 0.0000 | |
| 137 | A | A | 0.0000 | |
| 138 | S | A | 0.0000 | |
| 139 | D | A | -2.4187 | |
| 140 | N | A | -2.0017 | |
| 141 | V | A | -1.2161 | |
| 142 | F | A | -1.1493 | |
| 143 | M | A | -0.9692 | |
| 144 | D | A | -2.4133 | |
| 145 | A | A | -2.1120 | |
| 146 | E | A | -3.0480 | |
| 147 | Q | A | 0.0000 | |
| 148 | E | A | -3.2390 | |
| 149 | A | A | -3.0762 | |
| 150 | K | A | -2.9857 | |
| 151 | A | A | 0.0000 | |
| 152 | K | A | -4.0114 | |
| 153 | K | A | -3.5316 | |
| 154 | A | A | -2.8503 | |
| 155 | N | A | -3.0326 | |
| 156 | N | A | -2.3255 | |
| 157 | P | A | -2.0162 | |
| 158 | Q | A | 0.0000 | |
| 159 | H | A | -1.2053 | |
| 160 | S | A | -1.1742 | |
| 161 | L | A | 0.0000 | |
| 162 | T | A | -1.3837 | |
| 163 | K | A | -2.2727 | |
| 164 | D | A | -2.7644 | |
| 165 | E | A | -2.1045 | |
| 166 | I | A | 0.0000 | |
| 167 | K | A | -2.5276 | |
| 168 | Q | A | -2.2991 | |
| 169 | Y | A | 0.0000 | |
| 170 | I | A | -1.5886 | |
| 171 | K | A | -2.3631 | |
| 172 | E | A | -1.6599 | |
| 173 | Y | A | 0.0000 | |
| 174 | V | A | -1.3059 | |
| 175 | Q | A | -1.8004 | |
| 176 | A | A | 0.0000 | |
| 177 | A | A | 0.0000 | |
| 178 | K | A | -1.2715 | |
| 179 | N | A | -0.9966 | |
| 180 | S | A | 0.0000 | |
| 181 | I | A | -0.2988 | |
| 182 | A | A | -0.1971 | |
| 183 | A | A | -0.3941 | |
| 184 | G | A | -0.6219 | |
| 185 | A | A | 0.0000 | |
| 186 | D | A | -0.6338 | |
| 187 | G | A | 0.0000 | |
| 188 | V | A | 0.0000 | |
| 189 | E | A | 0.0000 | |
| 190 | I | A | 0.0000 | |
| 191 | N | A | 0.0000 | |
| 192 | S | A | 0.0000 | |
| 193 | A | A | 0.0000 | |
| 194 | N | A | 0.0164 | |
| 195 | G | A | 0.0000 | |
| 196 | Y | A | 0.0722 | |
| 197 | L | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | N | A | 0.0000 | |
| 200 | Q | A | 0.0000 | |
| 201 | F | A | 0.0000 | |
| 202 | L | A | 0.0000 | |
| 203 | D | A | 0.0000 | |
| 204 | P | A | -0.7526 | |
| 205 | H | A | -1.0508 | |
| 206 | S | A | 0.0000 | |
| 207 | N | A | 0.0000 | |
| 208 | T | A | -1.0229 | |
| 209 | R | A | -1.1331 | |
| 210 | T | A | -0.8387 | |
| 211 | D | A | -1.3635 | |
| 212 | E | A | -2.0923 | |
| 213 | Y | A | 0.0000 | |
| 214 | G | A | 0.0000 | |
| 215 | G | A | -1.1664 | |
| 216 | S | A | -1.0632 | |
| 217 | I | A | -0.6260 | |
| 218 | E | A | -2.0896 | |
| 219 | N | A | -1.9251 | |
| 220 | R | A | -1.3192 | |
| 221 | A | A | 0.0000 | |
| 222 | R | A | -1.6074 | |
| 223 | F | A | 0.0000 | |
| 224 | T | A | 0.0000 | |
| 225 | L | A | 0.0000 | |
| 226 | E | A | -1.0760 | |
| 227 | V | A | 0.0000 | |
| 228 | V | A | 0.0000 | |
| 229 | D | A | -1.6126 | |
| 230 | A | A | -1.2516 | |
| 231 | L | A | 0.0000 | |
| 232 | V | A | 0.0000 | |
| 233 | E | A | -2.1554 | |
| 234 | A | A | -1.3040 | |
| 235 | I | A | 0.0000 | |
| 236 | G | A | -1.3177 | |
| 237 | H | A | -1.6790 | |
| 238 | E | A | -1.5042 | |
| 239 | K | A | -1.0665 | |
| 240 | V | A | 0.0000 | |
| 241 | G | A | 0.0000 | |
| 242 | L | A | 0.0000 | |
| 243 | R | A | 0.0000 | |
| 244 | L | A | 0.0000 | |
| 245 | S | A | 0.0000 | |
| 246 | P | A | 0.0000 | |
| 247 | Y | A | 0.0000 | |
| 248 | G | A | 0.1707 | |
| 249 | V | A | 0.8077 | |
| 250 | F | A | 0.5873 | |
| 251 | N | A | -0.0423 | |
| 252 | S | A | -0.1694 | |
| 253 | M | A | 0.0000 | |
| 254 | S | A | -0.2371 | |
| 255 | G | A | 0.0000 | |
| 256 | G | A | -0.3973 | |
| 257 | A | A | -0.3061 | |
| 258 | E | A | -0.7198 | |
| 259 | T | A | -0.2943 | |
| 260 | G | A | -0.0901 | |
| 261 | I | A | 0.0000 | |
| 262 | V | A | 0.7132 | |
| 263 | A | A | 0.5055 | |
| 264 | Q | A | 0.0000 | |
| 265 | Y | A | 0.0000 | |
| 266 | A | A | 0.5475 | |
| 267 | Y | A | 0.2049 | |
| 268 | V | A | 0.0000 | |
| 269 | A | A | 0.0000 | |
| 270 | G | A | -0.7082 | |
| 271 | E | A | -1.0493 | |
| 272 | L | A | 0.0000 | |
| 273 | E | A | 0.0000 | |
| 274 | K | A | -2.7259 | |
| 275 | R | A | -2.4691 | |
| 276 | A | A | -2.6751 | |
| 277 | K | A | -2.8400 | |
| 278 | A | A | -1.9191 | |
| 279 | G | A | -2.0378 | |
| 280 | K | A | -2.6998 | |
| 281 | R | A | -2.3249 | |
| 282 | L | A | 0.0000 | |
| 283 | A | A | 0.0000 | |
| 284 | F | A | 0.0000 | |
| 285 | V | A | 0.0000 | |
| 286 | H | A | 0.0000 | |
| 287 | L | A | 0.0000 | |
| 288 | V | A | 0.0729 | |
| 289 | E | A | 0.0000 | |
| 290 | P | A | 0.0000 | |
| 291 | R | A | -1.6710 | |
| 292 | V | A | 0.0000 | |
| 293 | T | A | -0.3868 | |
| 294 | N | A | -0.2703 | |
| 295 | P | A | 0.0134 | |
| 296 | F | A | 0.2643 | |
| 297 | L | A | -0.2345 | |
| 298 | T | A | -0.7880 | |
| 299 | E | A | -1.2800 | |
| 300 | G | A | -1.9163 | |
| 301 | E | A | -2.5783 | |
| 302 | G | A | -1.9297 | |
| 303 | E | A | -2.9121 | |
| 304 | Y | A | -1.8744 | |
| 305 | E | A | -2.3815 | |
| 306 | G | A | -1.5243 | |
| 307 | G | A | -1.1856 | |
| 308 | S | A | -1.0287 | |
| 309 | N | A | 0.0000 | |
| 310 | D | A | -1.6286 | |
| 311 | F | A | -0.3901 | |
| 312 | V | A | 0.0000 | |
| 313 | Y | A | -0.6654 | |
| 314 | S | A | -0.4894 | |
| 315 | I | A | -0.3660 | |
| 316 | W | A | 0.0000 | |
| 317 | K | A | -1.7006 | |
| 318 | G | A | 0.0000 | |
| 319 | P | A | 0.0000 | |
| 320 | V | A | 0.0000 | |
| 321 | I | A | 0.0000 | |
| 322 | R | A | 0.0000 | |
| 323 | A | A | 0.0000 | |
| 324 | G | A | -0.4324 | |
| 325 | N | A | -0.7370 | |
| 326 | F | A | 0.0000 | |
| 327 | A | A | 0.0000 | |
| 328 | L | A | -0.2692 | |
| 329 | H | A | -0.7381 | |
| 330 | P | A | 0.0000 | |
| 331 | E | A | -1.8388 | |
| 332 | V | A | -1.0984 | |
| 333 | V | A | 0.0000 | |
| 334 | R | A | -2.5183 | |
| 335 | E | A | -3.0904 | |
| 336 | E | A | -2.4939 | |
| 337 | V | A | 0.0000 | |
| 338 | K | A | -3.3762 | |
| 339 | D | A | -2.8435 | |
| 340 | K | A | -2.8413 | |
| 341 | R | A | -1.9004 | |
| 342 | T | A | 0.0000 | |
| 343 | L | A | 0.0000 | |
| 344 | I | A | 0.0000 | |
| 345 | G | A | 0.0000 | |
| 346 | Y | A | 0.0000 | |
| 347 | G | A | -0.2267 | |
| 348 | R | A | -0.8177 | |
| 349 | F | A | 0.0000 | |
| 350 | F | A | 0.0000 | |
| 351 | I | A | 0.0000 | |
| 352 | S | A | 0.0000 | |
| 353 | N | A | 0.0000 | |
| 354 | P | A | 0.0000 | |
| 355 | D | A | 0.0000 | |
| 356 | L | A | 0.0000 | |
| 357 | V | A | 0.0000 | |
| 358 | D | A | -1.2546 | |
| 359 | R | A | 0.0000 | |
| 360 | L | A | 0.0000 | |
| 361 | E | A | -1.7948 | |
| 362 | K | A | -2.2328 | |
| 363 | G | A | -1.4065 | |
| 364 | L | A | -0.6971 | |
| 365 | P | A | -0.7267 | |
| 366 | L | A | 0.0000 | |
| 367 | N | A | 0.0000 | |
| 368 | K | A | -2.1896 | |
| 369 | Y | A | -1.8383 | |
| 370 | D | A | -2.8742 | |
| 371 | R | A | -3.1690 | |
| 372 | D | A | -2.9309 | |
| 373 | T | A | 0.0000 | |
| 374 | F | A | -0.9715 | |
| 375 | Y | A | -0.1550 | |
| 376 | Q | A | -0.6322 | |
| 377 | M | A | 0.1891 | |
| 378 | S | A | -0.1638 | |
| 379 | A | A | -1.1246 | |
| 380 | H | A | -1.5497 | |
| 381 | G | A | 0.0000 | |
| 382 | Y | A | 0.0000 | |
| 383 | I | A | -1.0042 | |
| 384 | D | A | -2.0015 | |
| 385 | Y | A | -1.2488 | |
| 386 | P | A | 0.0000 | |
| 387 | T | A | -1.3864 | |
| 388 | Y | A | -1.1247 | |
| 389 | E | A | -2.5747 | |
| 390 | E | A | -2.2870 | |
| 391 | A | A | 0.0000 | |
| 392 | L | A | -2.0671 | |
| 393 | K | A | -2.3203 | |
| 394 | L | A | -0.4221 | |
| 395 | G | A | -1.5294 | |
| 396 | W | A | -1.1619 | |
| 397 | D | A | -2.5482 | |
| 398 | K | A | -2.6717 | |
| 399 | S | A | -1.9702 |
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 | -0.7434 | 1.4067 | View | CSV | PDB |
| 4.5 | -0.8109 | 1.3311 | View | CSV | PDB |
| 5.0 | -0.8932 | 1.264 | View | CSV | PDB |
| 5.5 | -0.9736 | 1.2021 | View | CSV | PDB |
| 6.0 | -1.0336 | 1.1396 | View | CSV | PDB |
| 6.5 | -1.0612 | 1.1064 | View | CSV | PDB |
| 7.0 | -1.0568 | 1.1064 | View | CSV | PDB |
| 7.5 | -1.0296 | 1.1064 | View | CSV | PDB |
| 8.0 | -0.9884 | 1.2551 | View | CSV | PDB |
| 8.5 | -0.9369 | 1.5005 | View | CSV | PDB |
| 9.0 | -0.8753 | 1.8414 | 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