| Chain sequence(s) |
A: MEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFNGGGGSGGGGSDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSIGGGGSGGGGSFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTHHHHHH
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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:10:21)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b90f7bbb03a0ea9/tmp/folded.pdb (00:10:21)
[INFO] Main: Simulation completed successfully. (00:18:09)
|
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 | -1.0395 | |
| 2 | E | A | 0.0000 | |
| 3 | P | A | 0.0000 | |
| 4 | R | A | -1.4640 | |
| 5 | I | A | -0.2930 | |
| 6 | Q | A | -2.1683 | |
| 7 | K | A | -2.4110 | |
| 8 | E | A | -1.6011 | |
| 9 | Y | A | 0.6403 | |
| 10 | Y | A | 1.7309 | |
| 11 | Y | A | 1.7688 | |
| 12 | N | A | 0.1945 | |
| 13 | L | A | 0.3427 | |
| 14 | H | A | -1.7665 | |
| 15 | E | A | -2.9982 | |
| 16 | N | A | -2.9225 | |
| 17 | N | A | -2.7793 | |
| 18 | S | A | -2.0685 | |
| 19 | Q | A | -1.8384 | |
| 20 | A | A | -1.6967 | |
| 21 | N | A | -2.3353 | |
| 22 | H | A | -2.3876 | |
| 23 | N | A | -2.5306 | |
| 24 | K | A | -2.0577 | |
| 25 | F | A | -0.1041 | |
| 26 | H | A | -1.2555 | |
| 27 | E | A | -1.7853 | |
| 28 | M | A | -0.2440 | |
| 29 | P | A | -1.0501 | |
| 30 | E | A | -1.9196 | |
| 31 | Y | A | -0.9837 | |
| 32 | D | A | -2.5809 | |
| 33 | D | A | -2.7628 | |
| 34 | Q | A | -1.9425 | |
| 35 | L | A | -0.1253 | |
| 36 | P | A | -0.4063 | |
| 37 | D | A | -1.0581 | |
| 38 | F | A | 0.2307 | |
| 39 | P | A | -0.9667 | |
| 40 | H | A | -2.0077 | |
| 41 | K | A | -3.1693 | |
| 42 | Q | A | -2.9329 | |
| 43 | L | A | -2.0957 | |
| 44 | E | A | -3.9698 | |
| 45 | E | A | -4.4177 | |
| 46 | E | A | -4.3873 | |
| 47 | Q | A | -3.4287 | |
| 48 | N | A | -2.4639 | |
| 49 | P | A | -1.0762 | |
| 50 | F | A | 0.5126 | |
| 51 | H | A | -1.9023 | |
| 52 | K | A | -2.0290 | |
| 53 | L | A | 0.2768 | |
| 54 | S | A | -0.5561 | |
| 55 | E | A | -1.9033 | |
| 56 | V | A | -0.0261 | |
| 57 | L | A | 0.7744 | |
| 58 | N | A | -1.3288 | |
| 59 | S | A | -0.7164 | |
| 60 | G | A | -0.2091 | |
| 61 | S | A | 0.5925 | |
| 62 | V | A | 2.2498 | |
| 63 | V | A | 2.7627 | |
| 64 | P | A | 2.5716 | |
| 65 | L | A | 3.5637 | |
| 66 | W | A | 3.5024 | |
| 67 | L | A | 3.5341 | |
| 68 | V | A | 3.3927 | |
| 69 | N | A | 2.0748 | |
| 70 | P | A | 2.0113 | |
| 71 | I | A | 2.3865 | |
| 72 | Y | A | 2.3767 | |
| 73 | Y | A | 2.6487 | |
| 74 | V | A | 1.9170 | |
| 75 | L | A | 1.5966 | |
| 76 | E | A | 0.5677 | |
| 77 | L | A | 1.2976 | |
| 78 | F | A | 1.2283 | |
| 79 | P | A | 0.7655 | |
| 80 | R | A | 0.1838 | |
| 81 | A | A | 1.0775 | |
| 82 | I | A | 1.9062 | |
| 83 | S | A | 1.3090 | |
| 84 | Y | A | 1.7383 | |
| 85 | Y | A | 2.0862 | |
| 86 | F | A | 1.9573 | |
| 87 | N | A | 0.0307 | |
| 88 | G | A | -0.2854 | |
| 89 | G | A | -0.5361 | |
| 90 | G | A | -1.1908 | |
| 91 | G | A | -1.1062 | |
| 92 | S | A | -0.9531 | |
| 93 | G | A | -1.0625 | |
| 94 | G | A | -1.0691 | |
| 95 | G | A | -1.2714 | |
| 96 | G | A | -1.5439 | |
| 97 | S | A | -1.8489 | |
| 98 | D | A | -3.0890 | |
| 99 | D | A | -3.3554 | |
| 100 | R | A | -2.7096 | |
| 101 | F | A | -0.3147 | |
| 102 | N | A | -1.6043 | |
| 103 | D | A | -1.4589 | |
| 104 | V | A | 0.6996 | |
| 105 | N | A | -0.7573 | |
| 106 | T | A | -0.4052 | |
| 107 | I | A | 0.4235 | |
| 108 | N | A | -2.0285 | |
| 109 | K | A | -2.8990 | |
| 110 | K | A | -3.0297 | |
| 111 | Q | A | -2.6838 | |
| 112 | F | A | -1.3636 | |
| 113 | T | A | -2.1384 | |
| 114 | E | A | -3.0375 | |
| 115 | E | A | -3.1969 | |
| 116 | E | A | -2.4849 | |
| 117 | F | A | -1.4092 | |
| 118 | S | A | -1.6911 | |
| 119 | R | A | -2.2211 | |
| 120 | L | A | -0.1466 | |
| 121 | I | A | 0.5471 | |
| 122 | N | A | -0.8890 | |
| 123 | S | A | -0.5680 | |
| 124 | M | A | 0.1511 | |
| 125 | L | A | 0.1478 | |
| 126 | K | A | -1.8478 | |
| 127 | E | A | -2.5939 | |
| 128 | Y | A | -0.6559 | |
| 129 | I | A | -1.0367 | |
| 130 | E | A | -3.9377 | |
| 131 | D | A | -4.5336 | |
| 132 | N | A | -4.4432 | |
| 133 | K | A | -4.9473 | |
| 134 | K | A | -5.2966 | |
| 135 | D | A | -5.2184 | |
| 136 | K | A | -4.8360 | |
| 137 | H | A | -3.6148 | |
| 138 | P | A | -2.2024 | |
| 139 | T | A | -1.6508 | |
| 140 | Q | A | -2.3132 | |
| 141 | K | A | -2.4284 | |
| 142 | T | A | -1.5106 | |
| 143 | T | A | -1.2788 | |
| 144 | P | A | -1.4072 | |
| 145 | K | A | -1.9901 | |
| 146 | P | A | -1.2258 | |
| 147 | T | A | -0.9318 | |
| 148 | T | A | -0.6728 | |
| 149 | P | A | -1.2054 | |
| 150 | K | A | -1.9361 | |
| 151 | Q | A | -1.3860 | |
| 152 | I | A | -0.0606 | |
| 153 | N | A | -1.5371 | |
| 154 | D | A | -2.2121 | |
| 155 | G | A | -1.6888 | |
| 156 | T | A | -1.4245 | |
| 157 | S | A | -1.8071 | |
| 158 | D | A | -2.7508 | |
| 159 | K | A | -2.6975 | |
| 160 | T | A | -1.8228 | |
| 161 | S | A | -1.6020 | |
| 162 | D | A | -2.2273 | |
| 163 | T | A | -1.2620 | |
| 164 | H | A | -1.2218 | |
| 165 | T | A | -0.1946 | |
| 166 | I | A | 0.4754 | |
| 167 | K | A | -1.7597 | |
| 168 | R | A | -2.2710 | |
| 169 | T | A | -1.4239 | |
| 170 | T | A | -1.0144 | |
| 171 | P | A | -1.1835 | |
| 172 | K | A | -1.9769 | |
| 173 | P | A | -1.1741 | |
| 174 | T | A | -0.6510 | |
| 175 | T | A | -0.6367 | |
| 176 | P | A | -1.4025 | |
| 177 | K | A | -1.9860 | |
| 178 | Q | A | -1.3818 | |
| 179 | I | A | 0.0519 | |
| 180 | N | A | -1.5338 | |
| 181 | D | A | -2.2115 | |
| 182 | G | A | -1.6914 | |
| 183 | T | A | -1.1368 | |
| 184 | S | A | -1.6170 | |
| 185 | D | A | -2.7545 | |
| 186 | K | A | -2.7016 | |
| 187 | T | A | -1.7848 | |
| 188 | S | A | -1.6087 | |
| 189 | D | A | -2.2362 | |
| 190 | T | A | -1.4746 | |
| 191 | H | A | -1.3530 | |
| 192 | T | A | -0.4281 | |
| 193 | I | A | 0.4907 | |
| 194 | K | A | -1.7703 | |
| 195 | R | A | -2.2879 | |
| 196 | T | A | -1.4763 | |
| 197 | T | A | -1.2764 | |
| 198 | P | A | -1.4032 | |
| 199 | K | A | -1.9948 | |
| 200 | P | A | -1.2282 | |
| 201 | T | A | -0.9688 | |
| 202 | T | A | -1.0147 | |
| 203 | P | A | -1.2162 | |
| 204 | K | A | -2.0432 | |
| 205 | Q | A | -1.6911 | |
| 206 | I | A | -0.2335 | |
| 207 | N | A | -1.8262 | |
| 208 | D | A | -2.5012 | |
| 209 | G | A | -1.7478 | |
| 210 | T | A | -1.7947 | |
| 211 | S | A | -2.2692 | |
| 212 | D | A | -3.2466 | |
| 213 | K | A | -3.2342 | |
| 214 | P | A | -1.6349 | |
| 215 | K | A | -1.9872 | |
| 216 | S | A | 0.1898 | |
| 217 | I | A | 2.5833 | |
| 218 | A | A | 2.0866 | |
| 219 | D | A | 1.8296 | |
| 220 | I | A | 3.8939 | |
| 221 | F | A | 4.0927 | |
| 222 | L | A | 3.5121 | |
| 223 | I | A | 2.5535 | |
| 224 | N | A | -0.7801 | |
| 225 | K | A | -1.6596 | |
| 226 | P | A | -1.5056 | |
| 227 | K | A | -1.4894 | |
| 228 | V | A | 1.7822 | |
| 229 | P | A | 2.1985 | |
| 230 | L | A | 3.3168 | |
| 231 | W | A | 3.8256 | |
| 232 | I | A | 4.1063 | |
| 233 | V | A | 3.7925 | |
| 234 | N | A | 2.1994 | |
| 235 | P | A | 2.5265 | |
| 236 | L | A | 3.0373 | |
| 237 | Y | A | 2.6921 | |
| 238 | Y | A | 2.7981 | |
| 239 | M | A | 2.0560 | |
| 240 | V | A | 2.5951 | |
| 241 | E | A | 0.7656 | |
| 242 | K | A | 0.5525 | |
| 243 | F | A | 1.7558 | |
| 244 | V | A | 1.9631 | |
| 245 | Q | A | 0.5432 | |
| 246 | I | A | 1.5759 | |
| 247 | M | A | 1.5305 | |
| 248 | G | A | 0.9355 | |
| 249 | Y | A | 1.3269 | |
| 250 | L | A | 0.7146 | |
| 251 | L | A | 0.2142 | |
| 252 | E | A | -2.0334 | |
| 253 | D | A | -3.1428 | |
| 254 | D | A | -3.6015 | |
| 255 | D | A | -3.2921 | |
| 256 | T | A | -1.6840 | |
| 257 | L | A | -0.7950 | |
| 258 | E | A | -1.2405 | |
| 259 | L | A | 0.5604 | |
| 260 | N | A | -0.5646 | |
| 261 | L | A | 0.9357 | |
| 262 | P | A | 0.5578 | |
| 263 | K | A | -0.3942 | |
| 264 | Y | A | 1.1556 | |
| 265 | Y | A | 1.5818 | |
| 266 | Y | A | 0.8019 | |
| 267 | D | A | -1.2212 | |
| 268 | K | A | -1.5095 | |
| 269 | S | A | -0.6220 | |
| 270 | I | A | 0.7000 | |
| 271 | G | A | -0.4750 | |
| 272 | G | A | -0.8348 | |
| 273 | G | A | -0.9086 | |
| 274 | G | A | -1.1818 | |
| 275 | S | A | -1.1266 | |
| 276 | G | A | -1.1501 | |
| 277 | G | A | -1.2243 | |
| 278 | G | A | -1.0692 | |
| 279 | G | A | -1.2185 | |
| 280 | S | A | -0.9489 | |
| 281 | F | A | -1.0532 | |
| 282 | D | A | -2.3744 | |
| 283 | A | A | -1.9593 | |
| 284 | S | A | -2.1895 | |
| 285 | N | A | -2.3967 | |
| 286 | F | A | 0.0000 | |
| 287 | K | A | -2.1471 | |
| 288 | D | A | -1.0537 | |
| 289 | F | A | -0.3598 | |
| 290 | S | A | -0.6343 | |
| 291 | S | A | -0.9685 | |
| 292 | I | A | 0.0000 | |
| 293 | A | A | -0.4563 | |
| 294 | S | A | -0.6043 | |
| 295 | A | A | -0.6076 | |
| 296 | S | A | -0.6752 | |
| 297 | S | A | 0.0000 | |
| 298 | S | A | -0.1104 | |
| 299 | W | A | 0.0000 | |
| 300 | Q | A | -1.0371 | |
| 301 | N | A | 0.0000 | |
| 302 | Q | A | -1.6102 | |
| 303 | S | A | -1.2257 | |
| 304 | G | A | -1.2011 | |
| 305 | S | A | 0.0000 | |
| 306 | T | A | -0.7539 | |
| 307 | M | A | 0.0000 | |
| 308 | I | A | -0.0477 | |
| 309 | I | A | 0.0000 | |
| 310 | Q | A | -1.4873 | |
| 311 | V | A | 0.0000 | |
| 312 | D | A | -0.8628 | |
| 313 | S | A | 0.2701 | |
| 314 | F | A | 1.0606 | |
| 315 | G | A | 0.0000 | |
| 316 | N | A | -1.1612 | |
| 317 | V | A | 0.0000 | |
| 318 | S | A | -1.1571 | |
| 319 | G | A | -0.7341 | |
| 320 | Q | A | -0.7455 | |
| 321 | Y | A | 0.0000 | |
| 322 | V | A | 0.0000 | |
| 323 | N | A | 0.0000 | |
| 324 | R | A | -2.0122 | |
| 325 | A | A | 0.0000 | |
| 326 | Q | A | -1.7756 | |
| 327 | G | A | -1.5377 | |
| 328 | T | A | 0.0000 | |
| 329 | G | A | -1.1157 | |
| 330 | C | A | 0.0000 | |
| 331 | Q | A | -2.0534 | |
| 332 | N | A | -1.9671 | |
| 333 | S | A | -1.4085 | |
| 334 | P | A | -1.0246 | |
| 335 | Y | A | 0.0000 | |
| 336 | P | A | -0.8683 | |
| 337 | L | A | 0.0000 | |
| 338 | T | A | -0.9506 | |
| 339 | G | A | -1.2137 | |
| 340 | R | A | -1.9064 | |
| 341 | V | A | 0.0000 | |
| 342 | N | A | -0.9240 | |
| 343 | G | A | -0.4671 | |
| 344 | T | A | 0.1938 | |
| 345 | F | A | 1.3167 | |
| 346 | I | A | 0.0000 | |
| 347 | A | A | -0.3945 | |
| 348 | F | A | 0.0000 | |
| 349 | S | A | -0.6586 | |
| 350 | V | A | 0.0000 | |
| 351 | G | A | -1.1401 | |
| 352 | W | A | 0.0000 | |
| 353 | N | A | -2.6445 | |
| 354 | N | A | -1.7567 | |
| 355 | S | A | -1.1730 | |
| 356 | T | A | -1.4512 | |
| 357 | E | A | -2.3447 | |
| 358 | N | A | -2.7720 | |
| 359 | C | A | -1.8424 | |
| 360 | N | A | -2.3457 | |
| 361 | S | A | -1.3556 | |
| 362 | A | A | -0.4127 | |
| 363 | T | A | 0.0000 | |
| 364 | G | A | -0.6555 | |
| 365 | W | A | 0.0000 | |
| 366 | T | A | -0.0719 | |
| 367 | G | A | 0.0000 | |
| 368 | Y | A | 1.1935 | |
| 369 | A | A | 0.0000 | |
| 370 | Q | A | -0.5602 | |
| 371 | V | A | -1.2410 | |
| 372 | N | A | -1.7851 | |
| 373 | G | A | -1.7021 | |
| 374 | N | A | -2.3070 | |
| 375 | N | A | -1.8453 | |
| 376 | T | A | 0.0000 | |
| 377 | E | A | 0.0000 | |
| 378 | I | A | 0.0000 | |
| 379 | V | A | 0.2558 | |
| 380 | T | A | 0.0000 | |
| 381 | S | A | -0.9362 | |
| 382 | W | A | 0.0000 | |
| 383 | N | A | -1.0013 | |
| 384 | L | A | 0.0000 | |
| 385 | A | A | -0.1465 | |
| 386 | Y | A | -1.0172 | |
| 387 | E | A | -2.1285 | |
| 388 | G | A | -1.0821 | |
| 389 | G | A | -1.4668 | |
| 390 | S | A | -0.8744 | |
| 391 | G | A | -1.0559 | |
| 392 | P | A | -0.7823 | |
| 393 | A | A | -0.0097 | |
| 394 | I | A | 1.1055 | |
| 395 | E | A | -0.3129 | |
| 396 | Q | A | -1.4693 | |
| 397 | G | A | -1.5488 | |
| 398 | Q | A | -1.7066 | |
| 399 | D | A | 0.0000 | |
| 400 | T | A | -0.6883 | |
| 401 | F | A | 0.0000 | |
| 402 | Q | A | -0.8722 | |
| 403 | Y | A | 0.0000 | |
| 404 | V | A | 0.4101 | |
| 405 | P | A | -0.4167 | |
| 406 | T | A | -0.6857 | |
| 407 | T | A | -1.5134 | |
| 408 | E | A | -3.0971 | |
| 409 | N | A | -2.8549 | |
| 410 | K | A | -2.3807 | |
| 411 | S | A | -0.6144 | |
| 412 | L | A | 0.8484 | |
| 413 | L | A | 0.6741 | |
| 414 | K | A | -1.5701 | |
| 415 | D | A | -2.4818 | |
| 416 | T | A | -2.1545 | |
| 417 | H | A | -2.7012 | |
| 418 | H | A | -2.6418 | |
| 419 | H | A | -2.6633 | |
| 420 | H | A | -2.6505 | |
| 421 | H | A | -2.3586 | |
| 422 | H | A | -1.8749 |
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 | -0.2361 | 7.586 | View | CSV | PDB |
| 4.5 | -0.3281 | 7.586 | View | CSV | PDB |
| 5.0 | -0.4366 | 7.586 | View | CSV | PDB |
| 5.5 | -0.5373 | 7.586 | View | CSV | PDB |
| 6.0 | -0.6058 | 7.586 | View | CSV | PDB |
| 6.5 | -0.6299 | 7.586 | View | CSV | PDB |
| 7.0 | -0.6174 | 7.586 | View | CSV | PDB |
| 7.5 | -0.5845 | 7.586 | View | CSV | PDB |
| 8.0 | -0.5406 | 7.5859 | View | CSV | PDB |
| 8.5 | -0.4863 | 7.5856 | View | CSV | PDB |
| 9.0 | -0.4193 | 7.5848 | 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