| Chain sequence(s) |
A: MSQAYSSSQRVSSYRRTFGGAPGFPLGSPLSSPVFPRAGFGSKGSSSSVTSRVYQVSRTSGGAGGLGSLRASRLGTTRTPSSYGAGELLDFSLADAVNQEFLTTRTNEKVELQELNDRFANYIEKVRFLEQQNAALAAEVNRLKGREPTRVAELYEEELRELRRQVEVLTNQRARVDVERDNLLDDLQRLKAKLQEEIQLKEEAENNLAAFRADVDAATLARIDLERRIESLNEEIAFLKKVHEEEIRELQAQLQEQQVQVEMDMSKPDLTAALRDIRAQYETIAAKNISEAEEWYKSKVSDLTQAANKNNDALRQAKQEMMEYRHQIQSYTCEIDALKGTNDSLMRQMRELEDRFASEASGYQDNIARLEEEIRHLKDEMARHLREYQDLLNVKMALDVEIATYRKLLEGEESRINLPIQTYSALNFRETSPEQRGSEVHTKKTVMIKTIETRDGEVVSEATQQQHEVL
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 partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:42)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/3a3ddb49e39aa1b/tmp/folded.pdb (00:08:42)
[INFO] Main: Simulation completed successfully. (00:10:53)
|
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 | M | A | 0.6843 | |
| 2 | S | A | -0.1389 | |
| 3 | Q | A | -0.7295 | |
| 4 | A | A | 0.0929 | |
| 5 | Y | A | 0.8339 | |
| 6 | S | A | 0.0116 | |
| 7 | S | A | -0.6048 | |
| 8 | S | A | -1.1063 | |
| 9 | Q | A | -1.8180 | |
| 10 | R | A | -1.7205 | |
| 11 | V | A | 0.5054 | |
| 12 | S | A | 0.0379 | |
| 13 | S | A | -0.1671 | |
| 14 | Y | A | -0.0517 | |
| 15 | R | A | -1.9923 | |
| 16 | R | A | -2.0110 | |
| 17 | T | A | -0.5298 | |
| 18 | F | A | 0.8749 | |
| 19 | G | A | 0.1776 | |
| 20 | G | A | -0.2444 | |
| 21 | A | A | -0.0542 | |
| 22 | P | A | -0.1833 | |
| 23 | G | A | 0.4850 | |
| 24 | F | A | 1.8994 | |
| 25 | P | A | 1.1581 | |
| 26 | L | A | 1.6041 | |
| 27 | G | A | 0.4549 | |
| 28 | S | A | 0.0072 | |
| 29 | P | A | 0.1951 | |
| 30 | L | A | 1.1482 | |
| 31 | S | A | 0.3602 | |
| 32 | S | A | 0.4879 | |
| 33 | P | A | 1.0265 | |
| 34 | V | A | 2.3011 | |
| 35 | F | A | 2.2177 | |
| 36 | P | A | 0.1933 | |
| 37 | R | A | -1.2051 | |
| 38 | A | A | -0.6077 | |
| 39 | G | A | -0.1448 | |
| 40 | F | A | 1.0417 | |
| 41 | G | A | -0.1660 | |
| 42 | S | A | -1.1161 | |
| 43 | K | A | -2.0126 | |
| 44 | G | A | -1.5913 | |
| 45 | S | A | -1.1217 | |
| 46 | S | A | -0.5994 | |
| 47 | S | A | -0.0759 | |
| 48 | S | A | 0.4138 | |
| 49 | V | A | 1.2950 | |
| 50 | T | A | 0.3375 | |
| 51 | S | A | -0.1021 | |
| 52 | R | A | -0.7122 | |
| 53 | V | A | 1.3476 | |
| 54 | Y | A | 1.5274 | |
| 55 | Q | A | 0.2839 | |
| 56 | V | A | 1.1467 | |
| 57 | S | A | -0.4438 | |
| 58 | R | A | -1.7729 | |
| 59 | T | A | -1.1017 | |
| 60 | S | A | -1.0697 | |
| 61 | G | A | -1.0698 | |
| 62 | G | A | -0.8837 | |
| 63 | A | A | -0.4896 | |
| 64 | G | A | -0.5308 | |
| 65 | G | A | -0.1586 | |
| 66 | L | A | 1.0978 | |
| 67 | G | A | 0.2047 | |
| 68 | S | A | 0.2004 | |
| 69 | L | A | 0.5958 | |
| 70 | R | A | -1.4154 | |
| 71 | A | A | -0.9242 | |
| 72 | S | A | -0.9730 | |
| 73 | R | A | -1.5043 | |
| 74 | L | A | 0.3491 | |
| 75 | G | A | -0.4659 | |
| 76 | T | A | -0.6334 | |
| 77 | T | A | -0.9733 | |
| 78 | R | A | -2.0673 | |
| 79 | T | A | -1.1968 | |
| 80 | P | A | -0.7650 | |
| 81 | S | A | -0.3920 | |
| 82 | S | A | 0.1556 | |
| 83 | Y | A | 0.8325 | |
| 84 | G | A | 0.1438 | |
| 85 | A | A | -0.2825 | |
| 86 | G | A | -0.7895 | |
| 87 | E | A | -1.0868 | |
| 88 | L | A | 1.1269 | |
| 89 | L | A | 1.4514 | |
| 90 | D | A | 0.0408 | |
| 91 | F | A | 1.4913 | |
| 92 | S | A | 0.4429 | |
| 93 | L | A | 1.0722 | |
| 94 | A | A | -0.1819 | |
| 95 | D | A | -1.3992 | |
| 96 | A | A | -0.5013 | |
| 97 | V | A | -0.1709 | |
| 98 | N | A | -1.1343 | |
| 99 | Q | A | -1.5820 | |
| 100 | E | A | -1.6488 | |
| 101 | F | A | 0.1526 | |
| 102 | L | A | 0.0185 | |
| 103 | T | A | -1.1194 | |
| 104 | T | A | -1.5721 | |
| 105 | R | A | -2.5822 | |
| 106 | T | A | -1.8604 | |
| 107 | N | A | -2.6265 | |
| 108 | E | A | -3.4727 | |
| 109 | K | A | -3.1511 | |
| 110 | V | A | -1.7083 | |
| 111 | E | A | -3.0103 | |
| 112 | L | A | -1.9111 | |
| 113 | Q | A | -2.6414 | |
| 114 | E | A | -2.5669 | |
| 115 | L | A | -1.4250 | |
| 116 | N | A | -1.9998 | |
| 117 | D | A | -2.7076 | |
| 118 | R | A | -2.1083 | |
| 119 | F | A | 0.1108 | |
| 120 | A | A | -0.8460 | |
| 121 | N | A | -1.8056 | |
| 122 | Y | A | 0.2200 | |
| 123 | I | A | 0.3726 | |
| 124 | E | A | -1.6993 | |
| 125 | K | A | -1.1294 | |
| 126 | V | A | -0.6745 | |
| 127 | R | A | -1.8746 | |
| 128 | F | A | -0.1266 | |
| 129 | L | A | -0.7189 | |
| 130 | E | A | -2.3220 | |
| 131 | Q | A | -1.8865 | |
| 132 | Q | A | -1.1214 | |
| 133 | N | A | -1.5954 | |
| 134 | A | A | -0.6649 | |
| 135 | A | A | -0.3427 | |
| 136 | L | A | 0.4851 | |
| 137 | A | A | 0.2522 | |
| 138 | A | A | -0.2130 | |
| 139 | E | A | -0.1788 | |
| 140 | V | A | 0.6212 | |
| 141 | N | A | -1.5223 | |
| 142 | R | A | -2.0063 | |
| 143 | L | A | -1.1930 | |
| 144 | K | A | -2.7087 | |
| 145 | G | A | -2.8644 | |
| 146 | R | A | -3.5747 | |
| 147 | E | A | -3.4347 | |
| 148 | P | A | -2.1105 | |
| 149 | T | A | -2.1399 | |
| 150 | R | A | -2.1865 | |
| 151 | V | A | 0.1498 | |
| 152 | A | A | -0.9979 | |
| 153 | E | A | -2.2768 | |
| 154 | L | A | -0.8779 | |
| 155 | Y | A | -0.5936 | |
| 156 | E | A | -2.5988 | |
| 157 | E | A | -3.3991 | |
| 158 | E | A | -3.0066 | |
| 159 | L | A | -1.8666 | |
| 160 | R | A | -3.5040 | |
| 161 | E | A | -3.0727 | |
| 162 | L | A | -1.2254 | |
| 163 | R | A | -2.6988 | |
| 164 | R | A | -2.7294 | |
| 165 | Q | A | -0.8355 | |
| 166 | V | A | 0.0641 | |
| 167 | E | A | -1.6248 | |
| 168 | V | A | 0.1823 | |
| 169 | L | A | 0.1885 | |
| 170 | T | A | -0.9327 | |
| 171 | N | A | -1.7725 | |
| 172 | Q | A | -1.8680 | |
| 173 | R | A | -2.4674 | |
| 174 | A | A | -1.7334 | |
| 175 | R | A | -2.5991 | |
| 176 | V | A | -1.6128 | |
| 177 | D | A | -1.5915 | |
| 178 | V | A | -0.6940 | |
| 179 | E | A | -2.2785 | |
| 180 | R | A | -1.9912 | |
| 181 | D | A | -2.0955 | |
| 182 | N | A | -2.1518 | |
| 183 | L | A | -0.8555 | |
| 184 | L | A | -0.5669 | |
| 185 | D | A | -2.8282 | |
| 186 | D | A | -2.3203 | |
| 187 | L | A | -1.1123 | |
| 188 | Q | A | -2.4563 | |
| 189 | R | A | -2.8370 | |
| 190 | L | A | -1.1997 | |
| 191 | K | A | -2.7579 | |
| 192 | A | A | -2.5215 | |
| 193 | K | A | -2.8655 | |
| 194 | L | A | -1.1753 | |
| 195 | Q | A | -2.4419 | |
| 196 | E | A | -3.3551 | |
| 197 | E | A | -3.1828 | |
| 198 | I | A | -1.9468 | |
| 199 | Q | A | -3.1626 | |
| 200 | L | A | -2.2254 | |
| 201 | K | A | -4.0508 | |
| 202 | E | A | -4.6090 | |
| 203 | E | A | -4.1601 | |
| 204 | A | A | -2.9752 | |
| 205 | E | A | -3.6999 | |
| 206 | N | A | -3.3754 | |
| 207 | N | A | -2.2520 | |
| 208 | L | A | -0.7865 | |
| 209 | A | A | -0.9216 | |
| 210 | A | A | -0.5613 | |
| 211 | F | A | 0.4590 | |
| 212 | R | A | -1.2400 | |
| 213 | A | A | -1.0490 | |
| 214 | D | A | -1.0449 | |
| 215 | V | A | 0.1958 | |
| 216 | D | A | -1.4563 | |
| 217 | A | A | -0.5563 | |
| 218 | A | A | -0.6439 | |
| 219 | T | A | -0.1850 | |
| 220 | L | A | 0.4251 | |
| 221 | A | A | -0.5243 | |
| 222 | R | A | -2.0659 | |
| 223 | I | A | -1.1438 | |
| 224 | D | A | -2.5261 | |
| 225 | L | A | -1.5069 | |
| 226 | E | A | -3.0949 | |
| 227 | R | A | -4.0542 | |
| 228 | R | A | -3.4539 | |
| 229 | I | A | -1.9777 | |
| 230 | E | A | -3.7522 | |
| 231 | S | A | -2.7644 | |
| 232 | L | A | -1.6424 | |
| 233 | N | A | -2.3930 | |
| 234 | E | A | -2.7314 | |
| 235 | E | A | -1.8852 | |
| 236 | I | A | -0.6116 | |
| 237 | A | A | -0.7373 | |
| 238 | F | A | 0.0591 | |
| 239 | L | A | -0.7914 | |
| 240 | K | A | -2.7415 | |
| 241 | K | A | -2.7889 | |
| 242 | V | A | -1.9135 | |
| 243 | H | A | -3.1646 | |
| 244 | E | A | -3.9548 | |
| 245 | E | A | -4.4505 | |
| 246 | E | A | -3.3405 | |
| 247 | I | A | -1.5335 | |
| 248 | R | A | -3.3067 | |
| 249 | E | A | -3.2074 | |
| 250 | L | A | -1.0124 | |
| 251 | Q | A | -2.0125 | |
| 252 | A | A | -2.1765 | |
| 253 | Q | A | -1.9059 | |
| 254 | L | A | -1.0661 | |
| 255 | Q | A | -2.3728 | |
| 256 | E | A | -2.6260 | |
| 257 | Q | A | -2.3235 | |
| 258 | Q | A | -1.5580 | |
| 259 | V | A | -0.3434 | |
| 260 | Q | A | -1.1552 | |
| 261 | V | A | -0.0513 | |
| 262 | E | A | -0.9836 | |
| 263 | M | A | -0.3421 | |
| 264 | D | A | -1.2327 | |
| 265 | M | A | -0.5821 | |
| 266 | S | A | -1.1903 | |
| 267 | K | A | -2.1018 | |
| 268 | P | A | -1.5418 | |
| 269 | D | A | -1.7863 | |
| 270 | L | A | -0.4967 | |
| 271 | T | A | -0.5642 | |
| 272 | A | A | -1.1976 | |
| 273 | A | A | -0.9729 | |
| 274 | L | A | -0.9945 | |
| 275 | R | A | -2.5340 | |
| 276 | D | A | -2.6419 | |
| 277 | I | A | -1.2864 | |
| 278 | R | A | -2.5764 | |
| 279 | A | A | -2.0507 | |
| 280 | Q | A | -1.4340 | |
| 281 | Y | A | -0.5213 | |
| 282 | E | A | -1.9524 | |
| 283 | T | A | -0.7263 | |
| 284 | I | A | 0.2272 | |
| 285 | A | A | -0.3115 | |
| 286 | A | A | -0.7007 | |
| 287 | K | A | -1.9962 | |
| 288 | N | A | -2.0208 | |
| 289 | I | A | -0.1537 | |
| 290 | S | A | -1.7048 | |
| 291 | E | A | -3.0370 | |
| 292 | A | A | -1.7089 | |
| 293 | E | A | -2.8725 | |
| 294 | E | A | -2.9338 | |
| 295 | W | A | -0.6888 | |
| 296 | Y | A | -0.7680 | |
| 297 | K | A | -2.2976 | |
| 298 | S | A | -1.4596 | |
| 299 | K | A | -1.1461 | |
| 300 | V | A | -0.2523 | |
| 301 | S | A | -1.0503 | |
| 302 | D | A | -1.9096 | |
| 303 | L | A | -0.2853 | |
| 304 | T | A | -1.1559 | |
| 305 | Q | A | -2.5650 | |
| 306 | A | A | -2.1192 | |
| 307 | A | A | -2.2946 | |
| 308 | N | A | -3.5141 | |
| 309 | K | A | -3.9662 | |
| 310 | N | A | -3.6694 | |
| 311 | N | A | -3.6881 | |
| 312 | D | A | -4.2301 | |
| 313 | A | A | -2.8075 | |
| 314 | L | A | -2.0118 | |
| 315 | R | A | -3.8461 | |
| 316 | Q | A | -3.3496 | |
| 317 | A | A | -2.2988 | |
| 318 | K | A | -3.0829 | |
| 319 | Q | A | -3.2492 | |
| 320 | E | A | -2.7429 | |
| 321 | M | A | -1.9902 | |
| 322 | M | A | -2.0250 | |
| 323 | E | A | -2.7790 | |
| 324 | Y | A | -1.2541 | |
| 325 | R | A | -2.3979 | |
| 326 | H | A | -2.2697 | |
| 327 | Q | A | -1.1753 | |
| 328 | I | A | 0.3157 | |
| 329 | Q | A | -1.1284 | |
| 330 | S | A | -0.6459 | |
| 331 | Y | A | 0.5939 | |
| 332 | T | A | 0.1112 | |
| 333 | C | A | -0.2970 | |
| 334 | E | A | -1.0779 | |
| 335 | I | A | -0.5193 | |
| 336 | D | A | -1.9423 | |
| 337 | A | A | -1.1885 | |
| 338 | L | A | -0.7100 | |
| 339 | K | A | -2.6039 | |
| 340 | G | A | -2.1146 | |
| 341 | T | A | -1.4644 | |
| 342 | N | A | -2.4643 | |
| 343 | D | A | -2.7430 | |
| 344 | S | A | -1.7045 | |
| 345 | L | A | -1.1834 | |
| 346 | M | A | -1.5768 | |
| 347 | R | A | -3.3258 | |
| 348 | Q | A | -2.7738 | |
| 349 | M | A | -2.3964 | |
| 350 | R | A | -4.0400 | |
| 351 | E | A | -4.2202 | |
| 352 | L | A | -2.7051 | |
| 353 | E | A | -3.6918 | |
| 354 | D | A | -4.0922 | |
| 355 | R | A | -3.3571 | |
| 356 | F | A | -1.1007 | |
| 357 | A | A | -1.3778 | |
| 358 | S | A | -1.7879 | |
| 359 | E | A | -2.2400 | |
| 360 | A | A | -1.1859 | |
| 361 | S | A | -1.4402 | |
| 362 | G | A | -1.3892 | |
| 363 | Y | A | -0.9401 | |
| 364 | Q | A | -2.0982 | |
| 365 | D | A | -3.0498 | |
| 366 | N | A | -2.3152 | |
| 367 | I | A | -1.2722 | |
| 368 | A | A | -2.0140 | |
| 369 | R | A | -2.9778 | |
| 370 | L | A | -1.3101 | |
| 371 | E | A | -2.2415 | |
| 372 | E | A | -2.9932 | |
| 373 | E | A | -2.5247 | |
| 374 | I | A | -1.7684 | |
| 375 | R | A | -3.5839 | |
| 376 | H | A | -2.9074 | |
| 377 | L | A | -1.4356 | |
| 378 | K | A | -3.0630 | |
| 379 | D | A | -3.3662 | |
| 380 | E | A | -2.3999 | |
| 381 | M | A | -1.2355 | |
| 382 | A | A | -1.4942 | |
| 383 | R | A | -2.2184 | |
| 384 | H | A | -1.6768 | |
| 385 | L | A | -0.2188 | |
| 386 | R | A | -2.1621 | |
| 387 | E | A | -1.6535 | |
| 388 | Y | A | 0.2734 | |
| 389 | Q | A | -1.1779 | |
| 390 | D | A | -1.4883 | |
| 391 | L | A | 0.8709 | |
| 392 | L | A | 0.3870 | |
| 393 | N | A | -0.2272 | |
| 394 | V | A | 1.3611 | |
| 395 | K | A | -0.3380 | |
| 396 | M | A | 0.5310 | |
| 397 | A | A | 0.8089 | |
| 398 | L | A | 0.5154 | |
| 399 | D | A | -0.2583 | |
| 400 | V | A | 1.0639 | |
| 401 | E | A | -0.4628 | |
| 402 | I | A | 1.1493 | |
| 403 | A | A | 0.1739 | |
| 404 | T | A | -0.0725 | |
| 405 | Y | A | 0.4802 | |
| 406 | R | A | -1.5947 | |
| 407 | K | A | -2.2388 | |
| 408 | L | A | -0.1829 | |
| 409 | L | A | -1.7557 | |
| 410 | E | A | -3.2157 | |
| 411 | G | A | -2.3978 | |
| 412 | E | A | -2.6378 | |
| 413 | E | A | -2.9463 | |
| 414 | S | A | -2.0399 | |
| 415 | R | A | -1.8795 | |
| 416 | I | A | 0.0460 | |
| 417 | N | A | -0.6433 | |
| 418 | L | A | 0.7419 | |
| 419 | P | A | 0.8677 | |
| 420 | I | A | 1.7485 | |
| 421 | Q | A | 0.2141 | |
| 422 | T | A | 0.5023 | |
| 423 | Y | A | 1.3571 | |
| 424 | S | A | 0.7130 | |
| 425 | A | A | 0.8538 | |
| 426 | L | A | 1.3645 | |
| 427 | N | A | -0.2450 | |
| 428 | F | A | 0.3698 | |
| 429 | R | A | -1.9972 | |
| 430 | E | A | -2.4560 | |
| 431 | T | A | -1.5497 | |
| 432 | S | A | -1.6085 | |
| 433 | P | A | -1.7954 | |
| 434 | E | A | -3.1287 | |
| 435 | Q | A | -3.2139 | |
| 436 | R | A | -3.4562 | |
| 437 | G | A | -2.2788 | |
| 438 | S | A | -1.5970 | |
| 439 | E | A | -1.7177 | |
| 440 | V | A | 0.0521 | |
| 441 | H | A | -0.8725 | |
| 442 | T | A | -1.0462 | |
| 443 | K | A | -2.3087 | |
| 444 | K | A | -2.7229 | |
| 445 | T | A | -1.7282 | |
| 446 | V | A | -0.7240 | |
| 447 | M | A | 0.1438 | |
| 448 | I | A | -0.2886 | |
| 449 | K | A | -1.6758 | |
| 450 | T | A | -1.2427 | |
| 451 | I | A | -0.6124 | |
| 452 | E | A | -1.9405 | |
| 453 | T | A | -2.2435 | |
| 454 | R | A | -3.4003 | |
| 455 | D | A | -3.2203 | |
| 456 | G | A | -2.6628 | |
| 457 | E | A | -2.7339 | |
| 458 | V | A | -0.9758 | |
| 459 | V | A | -0.7084 | |
| 460 | S | A | -1.0708 | |
| 461 | E | A | -1.9139 | |
| 462 | A | A | -1.5281 | |
| 463 | T | A | -1.3655 | |
| 464 | Q | A | -1.6776 | |
| 465 | Q | A | -2.0199 | |
| 466 | Q | A | -2.0853 | |
| 467 | H | A | -2.4114 | |
| 468 | E | A | -2.0208 | |
| 469 | V | A | 0.3676 | |
| 470 | L | A | 0.9840 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.9702 | 5.9984 | View | CSV | PDB |
| 4.5 | -1.1391 | 5.9984 | View | CSV | PDB |
| 5.0 | -1.3653 | 5.9984 | View | CSV | PDB |
| 5.5 | -1.6102 | 5.9984 | View | CSV | PDB |
| 6.0 | -1.8327 | 5.9984 | View | CSV | PDB |
| 6.5 | -2.0002 | 5.9984 | View | CSV | PDB |
| 7.0 | -2.0973 | 5.9984 | View | CSV | PDB |
| 7.5 | -2.1355 | 5.9984 | View | CSV | PDB |
| 8.0 | -2.1389 | 5.9984 | View | CSV | PDB |
| 8.5 | -2.1219 | 5.9984 | View | CSV | PDB |
| 9.0 | -2.0862 | 5.9984 | 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