| Chain sequence(s) |
A: MQSLSTPHTISLLLPRTSPSRLSPSLHSLAFPTRLRSLSYSSQTSILPDAGDDFIVGDCLVYEDGVFEDPYLDKEVTQVAKQERKKNRRGGAKRLDESEIEPENLVPEEWRDIQAEVNLTKKDKRKIAQEMEFGVRVEKKRQGLIPLRKVDLNDFLTYKEAKLAQLRPVILDKPGNFSDDSGASSDGETAVSSPSERVAPKNPRWAVYGKGFDHVAKFFNSDKYDPSDKKSDGPRKLLSKEEKFMLNSRNPDLAVATSKKWLPLHTLAACGEFYLVDSLLKHNLDINATDVGGLTVLHRAIIGKKQAITNYLLRESANPFVLDDEGATLMHYAVQTASAPTIKLLLLYNADINAQDRDGWTPLHVAVQARRSDIVKLLLIKGADIEVKNKDGLTPLGLCLYLGREIRTYEVMKLLKEFPLSRHKKRLVTTDEDIE
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] (00:00:07)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:07)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:07)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:07)
[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 (00:07:45)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/a03cebeb85c25b4/tmp/folded.pdb (00:07:45)
[INFO] Main: Simulation completed successfully. (00:10:16)
|
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 | 0.4928 | |
| 2 | Q | A | -0.4038 | |
| 3 | S | A | 0.1287 | |
| 4 | L | A | 1.1510 | |
| 5 | S | A | 0.2676 | |
| 6 | T | A | -0.2241 | |
| 7 | P | A | -0.6633 | |
| 8 | H | A | -0.7365 | |
| 9 | T | A | 0.5021 | |
| 10 | I | A | 2.1886 | |
| 11 | S | A | 1.9756 | |
| 12 | L | A | 3.0370 | |
| 13 | L | A | 2.9526 | |
| 14 | L | A | 2.0711 | |
| 15 | P | A | 0.1222 | |
| 16 | R | A | -1.5247 | |
| 17 | T | A | -1.0358 | |
| 18 | S | A | -1.0495 | |
| 19 | P | A | -0.9994 | |
| 20 | S | A | -0.9233 | |
| 21 | R | A | -1.3637 | |
| 22 | L | A | 0.3931 | |
| 23 | S | A | 0.0753 | |
| 24 | P | A | 0.0437 | |
| 25 | S | A | 0.2505 | |
| 26 | L | A | 1.0018 | |
| 27 | H | A | 0.0161 | |
| 28 | S | A | 0.7645 | |
| 29 | L | A | 1.9135 | |
| 30 | A | A | 1.4689 | |
| 31 | F | A | 2.0104 | |
| 32 | P | A | 0.4999 | |
| 33 | T | A | -0.3923 | |
| 34 | R | A | -1.5739 | |
| 35 | L | A | -0.1866 | |
| 36 | R | A | -1.4012 | |
| 37 | S | A | -0.0857 | |
| 38 | L | A | 1.3294 | |
| 39 | S | A | 0.7922 | |
| 40 | Y | A | 1.4301 | |
| 41 | S | A | 0.1512 | |
| 42 | S | A | -0.6698 | |
| 43 | Q | A | -1.4441 | |
| 44 | T | A | -0.3991 | |
| 45 | S | A | 0.7181 | |
| 46 | I | A | 2.5948 | |
| 47 | L | A | 2.0075 | |
| 48 | P | A | 0.1038 | |
| 49 | D | A | -1.6868 | |
| 50 | A | A | -1.4951 | |
| 51 | G | A | -1.9469 | |
| 52 | D | A | -2.1056 | |
| 53 | D | A | -1.0570 | |
| 54 | F | A | 1.9361 | |
| 55 | I | A | 2.7519 | |
| 56 | V | A | 2.5174 | |
| 57 | G | A | 0.7226 | |
| 58 | D | A | -0.4037 | |
| 59 | C | A | 1.4338 | |
| 60 | L | A | 2.4190 | |
| 61 | V | A | 2.4665 | |
| 62 | Y | A | 1.6941 | |
| 63 | E | A | -1.1431 | |
| 64 | D | A | -2.0508 | |
| 65 | G | A | -1.4451 | |
| 66 | V | A | 0.0638 | |
| 67 | F | A | 0.3825 | |
| 68 | E | A | -1.7921 | |
| 69 | D | A | -1.5958 | |
| 70 | P | A | -0.9438 | |
| 71 | Y | A | -0.0139 | |
| 72 | L | A | -0.0653 | |
| 73 | D | A | -2.2398 | |
| 74 | K | A | -2.2651 | |
| 75 | E | A | -1.6565 | |
| 76 | V | A | 0.3054 | |
| 77 | T | A | -0.9870 | |
| 78 | Q | A | -1.6405 | |
| 79 | V | A | -0.1430 | |
| 80 | A | A | -1.1871 | |
| 81 | K | A | -3.1822 | |
| 82 | Q | A | -3.8201 | |
| 83 | E | A | -4.5116 | |
| 84 | R | A | -4.8260 | |
| 85 | K | A | -5.1141 | |
| 86 | K | A | -4.8722 | |
| 87 | N | A | -4.4434 | |
| 88 | R | A | -4.1576 | |
| 89 | R | A | -3.6030 | |
| 90 | G | A | -2.1619 | |
| 91 | G | A | -1.6589 | |
| 92 | A | A | -1.4958 | |
| 93 | K | A | -2.5477 | |
| 94 | R | A | -2.5010 | |
| 95 | L | A | -1.0841 | |
| 96 | D | A | -2.8525 | |
| 97 | E | A | -2.8527 | |
| 98 | S | A | -1.9618 | |
| 99 | E | A | -2.1685 | |
| 100 | I | A | -0.3868 | |
| 101 | E | A | -2.2189 | |
| 102 | P | A | -1.8470 | |
| 103 | E | A | -2.2526 | |
| 104 | N | A | -1.7977 | |
| 105 | L | A | 0.4992 | |
| 106 | V | A | -0.2524 | |
| 107 | P | A | -1.3512 | |
| 108 | E | A | -3.0238 | |
| 109 | E | A | -2.8349 | |
| 110 | W | A | -1.1717 | |
| 111 | R | A | -2.9259 | |
| 112 | D | A | -2.9399 | |
| 113 | I | A | -0.4167 | |
| 114 | Q | A | -1.4301 | |
| 115 | A | A | -1.3465 | |
| 116 | E | A | -1.3672 | |
| 117 | V | A | 0.2331 | |
| 118 | N | A | -1.3402 | |
| 119 | L | A | -1.5340 | |
| 120 | T | A | -2.5621 | |
| 121 | K | A | -4.0091 | |
| 122 | K | A | -4.0726 | |
| 123 | D | A | -3.5848 | |
| 124 | K | A | -4.2708 | |
| 125 | R | A | -4.6172 | |
| 126 | K | A | -4.1657 | |
| 127 | I | A | -1.5209 | |
| 128 | A | A | -2.0144 | |
| 129 | Q | A | -2.4176 | |
| 130 | E | A | -2.0308 | |
| 131 | M | A | -0.1683 | |
| 132 | E | A | -0.9413 | |
| 133 | F | A | 0.1296 | |
| 134 | G | A | -0.7966 | |
| 135 | V | A | -1.3324 | |
| 136 | R | A | -2.9227 | |
| 137 | V | A | -2.5093 | |
| 138 | E | A | -4.0550 | |
| 139 | K | A | -4.4000 | |
| 140 | K | A | -4.1378 | |
| 141 | R | A | -3.6713 | |
| 142 | Q | A | -2.9467 | |
| 143 | G | A | -1.4243 | |
| 144 | L | A | 0.5119 | |
| 145 | I | A | 1.6432 | |
| 146 | P | A | 1.3016 | |
| 147 | L | A | 1.0671 | |
| 148 | R | A | -1.4052 | |
| 149 | K | A | -1.7743 | |
| 150 | V | A | -0.3039 | |
| 151 | D | A | -1.5027 | |
| 152 | L | A | 0.2848 | |
| 153 | N | A | -0.9306 | |
| 154 | D | A | -1.2134 | |
| 155 | F | A | 0.9628 | |
| 156 | L | A | 0.1872 | |
| 157 | T | A | -0.1994 | |
| 158 | Y | A | 0.4085 | |
| 159 | K | A | -0.7718 | |
| 160 | E | A | -1.3617 | |
| 161 | A | A | -0.4888 | |
| 162 | K | A | -0.8058 | |
| 163 | L | A | -0.0283 | |
| 164 | A | A | -0.6054 | |
| 165 | Q | A | -1.2141 | |
| 166 | L | A | 0.2917 | |
| 167 | R | A | -0.5309 | |
| 168 | P | A | 1.0283 | |
| 169 | V | A | 2.5777 | |
| 170 | I | A | 2.4670 | |
| 171 | L | A | 1.5905 | |
| 172 | D | A | -1.1315 | |
| 173 | K | A | -2.2902 | |
| 174 | P | A | -1.1580 | |
| 175 | G | A | -1.4437 | |
| 176 | N | A | -1.2154 | |
| 177 | F | A | 0.3237 | |
| 178 | S | A | -1.2171 | |
| 179 | D | A | -2.5350 | |
| 180 | D | A | -2.7180 | |
| 181 | S | A | -1.8707 | |
| 182 | G | A | -1.4546 | |
| 183 | A | A | -0.6098 | |
| 184 | S | A | -0.8363 | |
| 185 | S | A | -1.3523 | |
| 186 | D | A | -2.5881 | |
| 187 | G | A | -2.2979 | |
| 188 | E | A | -2.2571 | |
| 189 | T | A | -0.7739 | |
| 190 | A | A | 0.2838 | |
| 191 | V | A | 1.3695 | |
| 192 | S | A | 0.4705 | |
| 193 | S | A | -0.2563 | |
| 194 | P | A | -1.2402 | |
| 195 | S | A | -1.8799 | |
| 196 | E | A | -2.1663 | |
| 197 | R | A | -1.4664 | |
| 198 | V | A | 0.4273 | |
| 199 | A | A | -0.1678 | |
| 200 | P | A | -0.8507 | |
| 201 | K | A | -1.8178 | |
| 202 | N | A | -1.6301 | |
| 203 | P | A | -0.7630 | |
| 204 | R | A | -1.2292 | |
| 205 | W | A | 0.2961 | |
| 206 | A | A | -0.0414 | |
| 207 | V | A | 0.0000 | |
| 208 | Y | A | 0.5186 | |
| 209 | G | A | -0.6346 | |
| 210 | K | A | -1.6050 | |
| 211 | G | A | -0.7396 | |
| 212 | F | A | 0.4107 | |
| 213 | D | A | -1.4393 | |
| 214 | H | A | -1.3291 | |
| 215 | V | A | -0.1249 | |
| 216 | A | A | -0.5242 | |
| 217 | K | A | -2.0519 | |
| 218 | F | A | -1.0682 | |
| 219 | F | A | -0.3491 | |
| 220 | N | A | -1.8429 | |
| 221 | S | A | -2.1809 | |
| 222 | D | A | -3.1517 | |
| 223 | K | A | -2.9698 | |
| 224 | Y | A | -2.0758 | |
| 225 | D | A | -3.1942 | |
| 226 | P | A | -1.8832 | |
| 227 | S | A | -2.5346 | |
| 228 | D | A | -3.8444 | |
| 229 | K | A | -3.9102 | |
| 230 | K | A | -3.5940 | |
| 231 | S | A | -3.3482 | |
| 232 | D | A | -3.5755 | |
| 233 | G | A | -2.5534 | |
| 234 | P | A | -1.5136 | |
| 235 | R | A | -2.1435 | |
| 236 | K | A | -2.2871 | |
| 237 | L | A | -1.1110 | |
| 238 | L | A | -0.9012 | |
| 239 | S | A | 0.0000 | |
| 240 | K | A | -2.5501 | |
| 241 | E | A | -1.4699 | |
| 242 | E | A | -0.6448 | |
| 243 | K | A | -0.2498 | |
| 244 | F | A | 1.1843 | |
| 245 | M | A | 0.8147 | |
| 246 | L | A | 1.1459 | |
| 247 | N | A | -0.0451 | |
| 248 | S | A | -0.8326 | |
| 249 | R | A | -2.3478 | |
| 250 | N | A | -2.4262 | |
| 251 | P | A | -1.4509 | |
| 252 | D | A | -1.3972 | |
| 253 | L | A | -0.3497 | |
| 254 | A | A | 0.4647 | |
| 255 | V | A | 1.3521 | |
| 256 | A | A | 0.7634 | |
| 257 | T | A | 0.0847 | |
| 258 | S | A | -0.4817 | |
| 259 | K | A | -1.7784 | |
| 260 | K | A | -1.3979 | |
| 261 | W | A | 0.1724 | |
| 262 | L | A | 0.1373 | |
| 263 | P | A | 0.3558 | |
| 264 | L | A | 0.0000 | |
| 265 | H | A | 0.0000 | |
| 266 | T | A | 0.2037 | |
| 267 | L | A | 0.4351 | |
| 268 | A | A | 0.0000 | |
| 269 | A | A | -0.0578 | |
| 270 | C | A | 0.1767 | |
| 271 | G | A | -0.3151 | |
| 272 | E | A | -0.1428 | |
| 273 | F | A | 1.0174 | |
| 274 | Y | A | 1.4680 | |
| 275 | L | A | 0.7591 | |
| 276 | V | A | 0.0000 | |
| 277 | D | A | -0.2147 | |
| 278 | S | A | -0.1272 | |
| 279 | L | A | 0.0000 | |
| 280 | L | A | -1.3075 | |
| 281 | K | A | -2.0224 | |
| 282 | H | A | -2.0020 | |
| 283 | N | A | -1.9175 | |
| 284 | L | A | -1.4481 | |
| 285 | D | A | -1.9714 | |
| 286 | I | A | -1.1356 | |
| 287 | N | A | -1.1753 | |
| 288 | A | A | -0.7586 | |
| 289 | T | A | -0.5830 | |
| 290 | D | A | -0.3393 | |
| 291 | V | A | 0.0660 | |
| 292 | G | A | -0.7644 | |
| 293 | G | A | -0.3650 | |
| 294 | L | A | 0.0225 | |
| 295 | T | A | 0.0000 | |
| 296 | V | A | 0.0000 | |
| 297 | L | A | 0.0000 | |
| 298 | H | A | 0.0000 | |
| 299 | R | A | -0.1855 | |
| 300 | A | A | 0.0000 | |
| 301 | I | A | 0.0000 | |
| 302 | I | A | 0.1501 | |
| 303 | G | A | -0.6937 | |
| 304 | K | A | -1.8627 | |
| 305 | K | A | -1.4929 | |
| 306 | Q | A | -1.3695 | |
| 307 | A | A | -0.4917 | |
| 308 | I | A | 0.0000 | |
| 309 | T | A | 0.0000 | |
| 310 | N | A | -1.0258 | |
| 311 | Y | A | -0.9183 | |
| 312 | L | A | 0.0000 | |
| 313 | L | A | 0.0000 | |
| 314 | R | A | -2.3469 | |
| 315 | E | A | -1.8759 | |
| 316 | S | A | -1.3949 | |
| 317 | A | A | 0.0000 | |
| 318 | N | A | -0.0477 | |
| 319 | P | A | 0.6627 | |
| 320 | F | A | 1.8647 | |
| 321 | V | A | 1.5763 | |
| 322 | L | A | 1.1795 | |
| 323 | D | A | -0.9018 | |
| 324 | D | A | -2.5848 | |
| 325 | E | A | -3.2752 | |
| 326 | G | A | -1.9829 | |
| 327 | A | A | -1.0261 | |
| 328 | T | A | 0.3453 | |
| 329 | L | A | 0.0000 | |
| 330 | M | A | 0.0000 | |
| 331 | H | A | 0.0000 | |
| 332 | Y | A | 0.0519 | |
| 333 | A | A | 0.0000 | |
| 334 | V | A | 0.0000 | |
| 335 | Q | A | -1.0753 | |
| 336 | T | A | -0.5559 | |
| 337 | A | A | -0.8313 | |
| 338 | S | A | 0.0000 | |
| 339 | A | A | -0.5804 | |
| 340 | P | A | -0.8629 | |
| 341 | T | A | 0.0000 | |
| 342 | I | A | 0.0000 | |
| 343 | K | A | -0.6847 | |
| 344 | L | A | 0.0368 | |
| 345 | L | A | 0.0000 | |
| 346 | L | A | -0.0427 | |
| 347 | L | A | 1.3024 | |
| 348 | Y | A | 0.5131 | |
| 349 | N | A | -0.6320 | |
| 350 | A | A | -0.6243 | |
| 351 | D | A | -1.8965 | |
| 352 | I | A | -1.5664 | |
| 353 | N | A | -1.3865 | |
| 354 | A | A | -1.3887 | |
| 355 | Q | A | -2.1297 | |
| 356 | D | A | -2.3712 | |
| 357 | R | A | -3.6116 | |
| 358 | D | A | -3.2372 | |
| 359 | G | A | -2.6143 | |
| 360 | W | A | -1.6119 | |
| 361 | T | A | 0.0000 | |
| 362 | P | A | 0.0000 | |
| 363 | L | A | 0.0000 | |
| 364 | H | A | 0.0000 | |
| 365 | V | A | -0.4570 | |
| 366 | A | A | 0.0000 | |
| 367 | V | A | 0.0000 | |
| 368 | Q | A | -0.9488 | |
| 369 | A | A | -1.1072 | |
| 370 | R | A | -1.3238 | |
| 371 | R | A | -2.1464 | |
| 372 | S | A | -1.9631 | |
| 373 | D | A | -2.2783 | |
| 374 | I | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | K | A | -0.9773 | |
| 377 | L | A | -0.5992 | |
| 378 | L | A | 0.0000 | |
| 379 | L | A | 0.0000 | |
| 380 | I | A | 1.0376 | |
| 381 | K | A | -0.8238 | |
| 382 | G | A | -0.7069 | |
| 383 | A | A | 0.0000 | |
| 384 | D | A | -1.9034 | |
| 385 | I | A | -1.5249 | |
| 386 | E | A | -2.2501 | |
| 387 | V | A | -1.7822 | |
| 388 | K | A | -2.9801 | |
| 389 | N | A | 0.0000 | |
| 390 | K | A | -3.4731 | |
| 391 | D | A | -3.0837 | |
| 392 | G | A | -2.0998 | |
| 393 | L | A | -1.2337 | |
| 394 | T | A | -1.4719 | |
| 395 | P | A | 0.0000 | |
| 396 | L | A | -0.1100 | |
| 397 | G | A | 0.2539 | |
| 398 | L | A | 0.0000 | |
| 399 | C | A | 0.0000 | |
| 400 | L | A | 2.0706 | |
| 401 | Y | A | 1.8049 | |
| 402 | L | A | 0.5697 | |
| 403 | G | A | -0.0643 | |
| 404 | R | A | -1.2734 | |
| 405 | E | A | -0.8054 | |
| 406 | I | A | 0.8781 | |
| 407 | R | A | -0.8733 | |
| 408 | T | A | 0.0000 | |
| 409 | Y | A | 0.1064 | |
| 410 | E | A | -1.2194 | |
| 411 | V | A | 0.0000 | |
| 412 | M | A | -0.9228 | |
| 413 | K | A | -2.6027 | |
| 414 | L | A | -2.0706 | |
| 415 | L | A | 0.0000 | |
| 416 | K | A | -2.7365 | |
| 417 | E | A | -2.5190 | |
| 418 | F | A | -1.0187 | |
| 419 | P | A | -0.8016 | |
| 420 | L | A | -0.5474 | |
| 421 | S | A | -1.8245 | |
| 422 | R | A | -2.0632 | |
| 423 | H | A | -2.2229 | |
| 424 | K | A | -2.5126 | |
| 425 | K | A | -2.7546 | |
| 426 | R | A | -2.7095 | |
| 427 | L | A | -0.6001 | |
| 428 | V | A | -0.4245 | |
| 429 | T | A | -1.3385 | |
| 430 | T | A | -1.2817 | |
| 431 | D | A | -2.3285 | |
| 432 | E | A | -2.8482 | |
| 433 | D | A | -2.5690 | |
| 434 | I | A | -0.7326 | |
| 435 | E | A | -2.0067 |
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 | -0.5479 | 6.1758 | View | CSV | PDB |
| 4.5 | -0.6696 | 5.9527 | View | CSV | PDB |
| 5.0 | -0.8155 | 5.6666 | View | CSV | PDB |
| 5.5 | -0.9593 | 5.3517 | View | CSV | PDB |
| 6.0 | -1.0732 | 5.3021 | View | CSV | PDB |
| 6.5 | -1.137 | 5.3021 | View | CSV | PDB |
| 7.0 | -1.1493 | 5.3021 | View | CSV | PDB |
| 7.5 | -1.1261 | 5.3021 | View | CSV | PDB |
| 8.0 | -1.0814 | 5.3021 | View | CSV | PDB |
| 8.5 | -1.0186 | 5.3021 | View | CSV | PDB |
| 9.0 | -0.9362 | 5.3021 | 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