| Chain sequence(s) |
A: CDEMVHADSKLVSCRQGSGNMKECVTTGRALLPAVNPGQEACLHFTAPGSPDSKCLKIKVKRINLKCKKSSSYFVPDARSRCTSVRRCRWAGDCQSGCPPHFTSNSFSDDWAGKMDRAGLGFSGCSDGCGGAACGCFNAAPSCIFWRKWVENPHGIIWKVSPCAAWVPSAVIELTMPSGEVRTFHPMSGIPTQVFKGVSVTYLGSDMEVSGLTDLCEIEELKSKKLALAPCNQAGMGVVGKVGEIQCSSEESARTIKKDGCIWNADLVGIELRVDDAVCYSKITSVEAVANYSAIPTTIGGLRFERSHDSQGKISGSPLDITAIRGSFSVNYRGLRLSLSEITATCTGEVTNVSGCYSCMTGAKVSIKLHSSKNSTAHVRCKGDETAFSVLEGVHSYTVSLSFDHAVVDEQCQLNCGGHESQVTLKGNLIFLDV
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] (00:00:01)
[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 (00:06:08)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/48b0de1884f2d11/tmp/folded.pdb (00:06:08)
[INFO] Main: Simulation completed successfully. (00:07:48)
|
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 | C | A | -0.4913 | |
| 2 | D | A | -1.0445 | |
| 3 | E | A | -1.1905 | |
| 4 | M | A | -0.5934 | |
| 5 | V | A | -0.0243 | |
| 6 | H | A | -1.0109 | |
| 7 | A | A | -1.1893 | |
| 8 | D | A | -2.5115 | |
| 9 | S | A | -1.7229 | |
| 10 | K | A | -1.7948 | |
| 11 | L | A | -0.2587 | |
| 12 | V | A | -0.3037 | |
| 13 | S | A | -0.2776 | |
| 14 | C | A | -0.8210 | |
| 15 | R | A | -2.3886 | |
| 16 | Q | A | -2.5587 | |
| 17 | G | A | -1.7394 | |
| 18 | S | A | -1.0447 | |
| 19 | G | A | -1.1697 | |
| 20 | N | A | -1.5418 | |
| 21 | M | A | -0.9848 | |
| 22 | K | A | -1.9344 | |
| 23 | E | A | -2.0295 | |
| 24 | C | A | 0.0000 | |
| 25 | V | A | -0.7013 | |
| 26 | T | A | 0.0000 | |
| 27 | T | A | -1.2497 | |
| 28 | G | A | -1.8066 | |
| 29 | R | A | -2.3619 | |
| 30 | A | A | -0.6006 | |
| 31 | L | A | 1.1629 | |
| 32 | L | A | 0.0000 | |
| 33 | P | A | -0.1701 | |
| 34 | A | A | -0.2986 | |
| 35 | V | A | -0.8814 | |
| 36 | N | A | -1.2118 | |
| 37 | P | A | -1.7443 | |
| 38 | G | A | -1.6528 | |
| 39 | Q | A | -1.3844 | |
| 40 | E | A | -1.4222 | |
| 41 | A | A | 0.0000 | |
| 42 | C | A | 0.0000 | |
| 43 | L | A | 0.0000 | |
| 44 | H | A | 0.0000 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -0.9369 | |
| 47 | A | A | 0.0000 | |
| 48 | P | A | -0.7616 | |
| 49 | G | A | -0.7518 | |
| 50 | S | A | 0.0000 | |
| 51 | P | A | -0.5962 | |
| 52 | D | A | -0.7961 | |
| 53 | S | A | -0.6494 | |
| 54 | K | A | -0.4702 | |
| 55 | C | A | -0.3153 | |
| 56 | L | A | 0.0000 | |
| 57 | K | A | -0.5767 | |
| 58 | I | A | 0.0000 | |
| 59 | K | A | -1.4257 | |
| 60 | V | A | 0.0000 | |
| 61 | K | A | -2.4762 | |
| 62 | R | A | -2.4762 | |
| 63 | I | A | -0.8525 | |
| 64 | N | A | -0.7438 | |
| 65 | L | A | 0.0000 | |
| 66 | K | A | 0.0000 | |
| 67 | C | A | -0.8897 | |
| 68 | K | A | -1.4839 | |
| 69 | K | A | -2.2049 | |
| 70 | S | A | -1.4131 | |
| 71 | S | A | -1.0889 | |
| 72 | S | A | -0.8089 | |
| 73 | Y | A | 0.0000 | |
| 74 | F | A | -0.9775 | |
| 75 | V | A | 0.0000 | |
| 76 | P | A | 0.0000 | |
| 77 | D | A | -1.1807 | |
| 78 | A | A | -1.2977 | |
| 79 | R | A | -1.7193 | |
| 80 | S | A | -1.1706 | |
| 81 | R | A | -1.3444 | |
| 82 | C | A | -0.2102 | |
| 83 | T | A | -0.2161 | |
| 84 | S | A | -0.2484 | |
| 85 | V | A | -0.3983 | |
| 86 | R | A | -1.4056 | |
| 87 | R | A | -1.0763 | |
| 88 | C | A | -0.2838 | |
| 89 | R | A | -0.5873 | |
| 90 | W | A | 0.5642 | |
| 91 | A | A | -0.5432 | |
| 92 | G | A | -1.3328 | |
| 93 | D | A | -1.9429 | |
| 94 | C | A | -1.4155 | |
| 95 | Q | A | -1.7168 | |
| 96 | S | A | -1.4318 | |
| 97 | G | A | -1.0884 | |
| 98 | C | A | -0.1074 | |
| 99 | P | A | -0.6916 | |
| 100 | P | A | -0.1325 | |
| 101 | H | A | -0.1472 | |
| 102 | F | A | 1.2688 | |
| 103 | T | A | 0.5574 | |
| 104 | S | A | -0.0621 | |
| 105 | N | A | -0.7460 | |
| 106 | S | A | -0.5240 | |
| 107 | F | A | 0.6420 | |
| 108 | S | A | -0.8475 | |
| 109 | D | A | -2.5901 | |
| 110 | D | A | -2.8848 | |
| 111 | W | A | 0.0000 | |
| 112 | A | A | -1.5618 | |
| 113 | G | A | -1.8903 | |
| 114 | K | A | -2.6625 | |
| 115 | M | A | -1.9245 | |
| 116 | D | A | -3.2370 | |
| 117 | R | A | -3.2851 | |
| 118 | A | A | 0.0000 | |
| 119 | G | A | 0.0000 | |
| 120 | L | A | -0.8040 | |
| 121 | G | A | -0.0261 | |
| 122 | F | A | 0.9426 | |
| 123 | S | A | 0.3379 | |
| 124 | G | A | 0.5155 | |
| 125 | C | A | 0.0746 | |
| 126 | S | A | -0.9684 | |
| 127 | D | A | -2.0566 | |
| 128 | G | A | -1.4093 | |
| 129 | C | A | -0.4299 | |
| 130 | G | A | -0.4304 | |
| 131 | G | A | 0.0678 | |
| 132 | A | A | 0.2544 | |
| 133 | A | A | 0.2268 | |
| 134 | C | A | 0.1475 | |
| 135 | G | A | -0.3215 | |
| 136 | C | A | 0.0000 | |
| 137 | F | A | 1.4920 | |
| 138 | N | A | -0.1172 | |
| 139 | A | A | -0.1522 | |
| 140 | A | A | -0.4474 | |
| 141 | P | A | -0.9826 | |
| 142 | S | A | 0.0000 | |
| 143 | C | A | 0.0000 | |
| 144 | I | A | 0.0000 | |
| 145 | F | A | -0.0427 | |
| 146 | W | A | 0.1482 | |
| 147 | R | A | 0.0283 | |
| 148 | K | A | -0.1791 | |
| 149 | W | A | 0.0000 | |
| 150 | V | A | 0.0000 | |
| 151 | E | A | -1.7789 | |
| 152 | N | A | -1.6286 | |
| 153 | P | A | -1.2241 | |
| 154 | H | A | -1.3454 | |
| 155 | G | A | -1.2681 | |
| 156 | I | A | -0.7745 | |
| 157 | I | A | 0.0000 | |
| 158 | W | A | 0.0000 | |
| 159 | K | A | -0.8452 | |
| 160 | V | A | 0.0000 | |
| 161 | S | A | 0.0000 | |
| 162 | P | A | 0.0000 | |
| 163 | C | A | 0.0000 | |
| 164 | A | A | -0.8297 | |
| 165 | A | A | -0.7328 | |
| 166 | W | A | 0.0000 | |
| 167 | V | A | -0.7049 | |
| 168 | P | A | 0.0000 | |
| 169 | S | A | 0.0000 | |
| 170 | A | A | 0.0000 | |
| 171 | V | A | -0.8102 | |
| 172 | I | A | 0.0000 | |
| 173 | E | A | -0.6634 | |
| 174 | L | A | 0.0000 | |
| 175 | T | A | 0.0000 | |
| 176 | M | A | 0.0000 | |
| 177 | P | A | -0.6261 | |
| 178 | S | A | -0.7458 | |
| 179 | G | A | -0.5240 | |
| 180 | E | A | -0.6329 | |
| 181 | V | A | 0.4861 | |
| 182 | R | A | -0.7077 | |
| 183 | T | A | -0.4041 | |
| 184 | F | A | -0.4415 | |
| 185 | H | A | -0.4935 | |
| 186 | P | A | 0.0000 | |
| 187 | M | A | 0.5585 | |
| 188 | S | A | 0.2733 | |
| 189 | G | A | 0.5853 | |
| 190 | I | A | 1.2059 | |
| 191 | P | A | 0.1808 | |
| 192 | T | A | 0.0740 | |
| 193 | Q | A | -0.3920 | |
| 194 | V | A | 0.4623 | |
| 195 | F | A | -0.1131 | |
| 196 | K | A | -1.8073 | |
| 197 | G | A | -1.4888 | |
| 198 | V | A | 0.0000 | |
| 199 | S | A | -0.5090 | |
| 200 | V | A | 0.0000 | |
| 201 | T | A | 0.2254 | |
| 202 | Y | A | 0.0000 | |
| 203 | L | A | 0.7829 | |
| 204 | G | A | -0.4378 | |
| 205 | S | A | -1.2877 | |
| 206 | D | A | -2.1398 | |
| 207 | M | A | -1.4991 | |
| 208 | E | A | -2.1324 | |
| 209 | V | A | -1.0804 | |
| 210 | S | A | -0.8402 | |
| 211 | G | A | -0.7230 | |
| 212 | L | A | -0.5422 | |
| 213 | T | A | -0.8490 | |
| 214 | D | A | -1.8578 | |
| 215 | L | A | -0.9063 | |
| 216 | C | A | 0.0000 | |
| 217 | E | A | -0.6427 | |
| 218 | I | A | 0.0000 | |
| 219 | E | A | -1.3300 | |
| 220 | E | A | 0.0000 | |
| 221 | L | A | -1.1269 | |
| 222 | K | A | -2.1238 | |
| 223 | S | A | -1.8931 | |
| 224 | K | A | -2.4545 | |
| 225 | K | A | -2.0494 | |
| 226 | L | A | 0.0000 | |
| 227 | A | A | 0.0000 | |
| 228 | L | A | 0.0000 | |
| 229 | A | A | 0.0000 | |
| 230 | P | A | 0.0000 | |
| 231 | C | A | 0.0000 | |
| 232 | N | A | -0.8507 | |
| 233 | Q | A | -1.3273 | |
| 234 | A | A | -0.5399 | |
| 235 | G | A | 0.4230 | |
| 236 | M | A | 1.1479 | |
| 237 | G | A | 0.8293 | |
| 238 | V | A | 1.2254 | |
| 239 | V | A | 1.2234 | |
| 240 | G | A | 0.0794 | |
| 241 | K | A | -0.3476 | |
| 242 | V | A | 0.0000 | |
| 243 | G | A | 0.0000 | |
| 244 | E | A | 0.4033 | |
| 245 | I | A | 0.0000 | |
| 246 | Q | A | 0.0000 | |
| 247 | C | A | 0.0000 | |
| 248 | S | A | -0.7900 | |
| 249 | S | A | -1.9325 | |
| 250 | E | A | -3.2297 | |
| 251 | E | A | -3.3187 | |
| 252 | S | A | -2.9930 | |
| 253 | A | A | 0.0000 | |
| 254 | R | A | -2.9706 | |
| 255 | T | A | -2.7029 | |
| 256 | I | A | 0.0000 | |
| 257 | K | A | -3.3859 | |
| 258 | K | A | -3.2399 | |
| 259 | D | A | -2.7266 | |
| 260 | G | A | -1.7108 | |
| 261 | C | A | -0.2214 | |
| 262 | I | A | 1.2621 | |
| 263 | W | A | 0.5834 | |
| 264 | N | A | -0.3924 | |
| 265 | A | A | -1.0028 | |
| 266 | D | A | -2.0506 | |
| 267 | L | A | 0.0000 | |
| 268 | V | A | 0.0000 | |
| 269 | G | A | -1.0064 | |
| 270 | I | A | -0.5799 | |
| 271 | E | A | -1.7124 | |
| 272 | L | A | -1.5436 | |
| 273 | R | A | -2.1100 | |
| 274 | V | A | -0.2960 | |
| 275 | D | A | -2.2464 | |
| 276 | D | A | -2.0528 | |
| 277 | A | A | 0.0000 | |
| 278 | V | A | -0.0121 | |
| 279 | C | A | 0.2554 | |
| 280 | Y | A | 0.5079 | |
| 281 | S | A | -0.8902 | |
| 282 | K | A | -1.6401 | |
| 283 | I | A | -0.7722 | |
| 284 | T | A | -0.6281 | |
| 285 | S | A | -1.0855 | |
| 286 | V | A | 0.0000 | |
| 287 | E | A | -1.7035 | |
| 288 | A | A | -0.8455 | |
| 289 | V | A | -0.4747 | |
| 290 | A | A | -0.6396 | |
| 291 | N | A | -0.9093 | |
| 292 | Y | A | -0.3581 | |
| 293 | S | A | -0.1785 | |
| 294 | A | A | -0.3333 | |
| 295 | I | A | -0.6253 | |
| 296 | P | A | -1.1570 | |
| 297 | T | A | -0.9476 | |
| 298 | T | A | -0.9951 | |
| 299 | I | A | -0.2791 | |
| 300 | G | A | -0.8235 | |
| 301 | G | A | -0.7427 | |
| 302 | L | A | 0.0000 | |
| 303 | R | A | -2.1787 | |
| 304 | F | A | 0.0000 | |
| 305 | E | A | -3.0215 | |
| 306 | R | A | -2.9420 | |
| 307 | S | A | -2.1734 | |
| 308 | H | A | -1.9133 | |
| 309 | D | A | -1.7101 | |
| 310 | S | A | -1.3676 | |
| 311 | Q | A | -1.7890 | |
| 312 | G | A | -1.6862 | |
| 313 | K | A | -2.0252 | |
| 314 | I | A | 0.0000 | |
| 315 | S | A | 0.0000 | |
| 316 | G | A | 0.0000 | |
| 317 | S | A | -0.7087 | |
| 318 | P | A | 0.0850 | |
| 319 | L | A | 0.6912 | |
| 320 | D | A | -0.1231 | |
| 321 | I | A | 1.6938 | |
| 322 | T | A | 0.8815 | |
| 323 | A | A | 0.3707 | |
| 324 | I | A | -0.5334 | |
| 325 | R | A | -1.5792 | |
| 326 | G | A | -0.6573 | |
| 327 | S | A | 0.3316 | |
| 328 | F | A | 0.0000 | |
| 329 | S | A | 0.1846 | |
| 330 | V | A | 0.0000 | |
| 331 | N | A | -1.3858 | |
| 332 | Y | A | 0.0000 | |
| 333 | R | A | -2.5797 | |
| 334 | G | A | -1.8506 | |
| 335 | L | A | 0.0000 | |
| 336 | R | A | -2.3800 | |
| 337 | L | A | 0.0000 | |
| 338 | S | A | -1.0365 | |
| 339 | L | A | 0.0000 | |
| 340 | S | A | -0.6533 | |
| 341 | E | A | -0.8177 | |
| 342 | I | A | 0.4195 | |
| 343 | T | A | -0.1102 | |
| 344 | A | A | -0.4109 | |
| 345 | T | A | -0.7790 | |
| 346 | C | A | 0.0000 | |
| 347 | T | A | -1.5652 | |
| 348 | G | A | -1.9547 | |
| 349 | E | A | -2.8955 | |
| 350 | V | A | 0.0000 | |
| 351 | T | A | -1.7092 | |
| 352 | N | A | -2.3055 | |
| 353 | V | A | 0.0000 | |
| 354 | S | A | -1.3985 | |
| 355 | G | A | -0.2275 | |
| 356 | C | A | 0.9820 | |
| 357 | Y | A | 1.1620 | |
| 358 | S | A | 0.2157 | |
| 359 | C | A | 1.2311 | |
| 360 | M | A | 1.2900 | |
| 361 | T | A | -0.0217 | |
| 362 | G | A | -0.4259 | |
| 363 | A | A | 0.0000 | |
| 364 | K | A | -2.1597 | |
| 365 | V | A | 0.0000 | |
| 366 | S | A | -1.5098 | |
| 367 | I | A | 0.0000 | |
| 368 | K | A | -2.3894 | |
| 369 | L | A | 0.0000 | |
| 370 | H | A | -1.3666 | |
| 371 | S | A | 0.0000 | |
| 372 | S | A | -1.1646 | |
| 373 | K | A | -1.5031 | |
| 374 | N | A | -1.7457 | |
| 375 | S | A | 0.0000 | |
| 376 | T | A | -0.4615 | |
| 377 | A | A | 0.0000 | |
| 378 | H | A | -0.9666 | |
| 379 | V | A | 0.0000 | |
| 380 | R | A | -2.2641 | |
| 381 | C | A | -2.2305 | |
| 382 | K | A | -2.6582 | |
| 383 | G | A | -2.1798 | |
| 384 | D | A | -2.0604 | |
| 385 | E | A | -1.8969 | |
| 386 | T | A | 0.0000 | |
| 387 | A | A | 0.0000 | |
| 388 | F | A | 0.1508 | |
| 389 | S | A | -0.1742 | |
| 390 | V | A | 0.0000 | |
| 391 | L | A | -0.5262 | |
| 392 | E | A | -1.8343 | |
| 393 | G | A | -0.5595 | |
| 394 | V | A | 0.3181 | |
| 395 | H | A | -0.6198 | |
| 396 | S | A | -1.0278 | |
| 397 | Y | A | -0.4318 | |
| 398 | T | A | -0.8103 | |
| 399 | V | A | 0.0000 | |
| 400 | S | A | -1.0846 | |
| 401 | L | A | 0.0000 | |
| 402 | S | A | -1.0984 | |
| 403 | F | A | -1.0996 | |
| 404 | D | A | -1.9447 | |
| 405 | H | A | -0.9243 | |
| 406 | A | A | 0.5074 | |
| 407 | V | A | 0.3281 | |
| 408 | V | A | 0.0000 | |
| 409 | D | A | -2.5361 | |
| 410 | E | A | -2.2933 | |
| 411 | Q | A | -2.7765 | |
| 412 | C | A | 0.0000 | |
| 413 | Q | A | -2.4087 | |
| 414 | L | A | 0.0000 | |
| 415 | N | A | -1.8449 | |
| 416 | C | A | 0.0000 | |
| 417 | G | A | -1.1039 | |
| 418 | G | A | -1.2106 | |
| 419 | H | A | -1.7300 | |
| 420 | E | A | -2.6773 | |
| 421 | S | A | -2.1406 | |
| 422 | Q | A | -2.4682 | |
| 423 | V | A | 0.0000 | |
| 424 | T | A | -1.9964 | |
| 425 | L | A | 0.0000 | |
| 426 | K | A | -2.6731 | |
| 427 | G | A | -1.8054 | |
| 428 | N | A | -1.1622 | |
| 429 | L | A | 0.0000 | |
| 430 | I | A | 3.1207 | |
| 431 | F | A | 3.2621 | |
| 432 | L | A | 2.6846 | |
| 433 | D | A | 0.5034 | |
| 434 | V | A | 1.7121 |
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 | -0.5649 | 6.4229 | View | CSV | PDB |
| 4.5 | -0.6279 | 6.3384 | View | CSV | PDB |
| 5.0 | -0.7037 | 6.244 | View | CSV | PDB |
| 5.5 | -0.7782 | 6.148 | View | CSV | PDB |
| 6.0 | -0.8371 | 6.057 | View | CSV | PDB |
| 6.5 | -0.871 | 5.9761 | View | CSV | PDB |
| 7.0 | -0.8821 | 5.9032 | View | CSV | PDB |
| 7.5 | -0.8801 | 5.8281 | View | CSV | PDB |
| 8.0 | -0.8717 | 5.7471 | View | CSV | PDB |
| 8.5 | -0.8571 | 5.6704 | View | CSV | PDB |
| 9.0 | -0.8328 | 5.6134 | 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