| Chain sequence(s) |
A: MGSSHHHHHHSSGLVPRGSHMEFKRSMKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGGNSVLDQHIPDADIIITTPFHPAYITKERIDKAKKLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVLMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLVPFNPKELLYYDYQALPKDAEEKVGARRVENIEELVAQADIVTINAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYITKAYGKHDKKMSAEAMNMNMNQDAVFIPPPEGEQYERKEKQEIQQTSYLQSQVKVPLVNLPAPFFSTSFSAQEILGEGFQASISRISAVSEELSSIEI
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 (00:08:47)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5637bae054257f0/tmp/folded.pdb (00:08:47)
[INFO] Main: Simulation completed successfully. (00:11:40)
|
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 | 0.7820 | |
| 2 | G | A | -0.2135 | |
| 3 | S | A | -0.6560 | |
| 4 | S | A | -1.2417 | |
| 5 | H | A | -2.0357 | |
| 6 | H | A | -2.3788 | |
| 7 | H | A | -2.5934 | |
| 8 | H | A | -2.5988 | |
| 9 | H | A | -2.3915 | |
| 10 | H | A | -2.0699 | |
| 11 | S | A | -1.1057 | |
| 12 | S | A | -0.3032 | |
| 13 | G | A | 0.4545 | |
| 14 | L | A | 1.7640 | |
| 15 | V | A | 1.6964 | |
| 16 | P | A | -0.0977 | |
| 17 | R | A | -1.7128 | |
| 18 | G | A | -1.4110 | |
| 19 | S | A | -1.3797 | |
| 20 | H | A | -1.2440 | |
| 21 | M | A | -0.0826 | |
| 22 | E | A | -1.4026 | |
| 23 | F | A | -0.0905 | |
| 24 | K | A | -1.9344 | |
| 25 | R | A | -2.4052 | |
| 26 | S | A | -1.8226 | |
| 27 | M | A | -1.6982 | |
| 28 | K | A | -1.6619 | |
| 29 | I | A | 0.0000 | |
| 30 | V | A | 0.0000 | |
| 31 | L | A | 0.0000 | |
| 32 | V | A | 0.0000 | |
| 33 | L | A | 0.0000 | |
| 34 | Y | A | -1.0788 | |
| 35 | D | A | -2.5297 | |
| 36 | A | A | -2.2045 | |
| 37 | G | A | -2.4291 | |
| 38 | K | A | -3.0315 | |
| 39 | H | A | -3.2106 | |
| 40 | A | A | -2.7828 | |
| 41 | A | A | -2.3767 | |
| 42 | D | A | -3.2796 | |
| 43 | E | A | -2.8721 | |
| 44 | E | A | -2.9341 | |
| 45 | K | A | -2.1151 | |
| 46 | L | A | -1.5061 | |
| 47 | Y | A | -0.6499 | |
| 48 | G | A | 0.0000 | |
| 49 | C | A | 0.0000 | |
| 50 | T | A | -1.0925 | |
| 51 | E | A | -1.5211 | |
| 52 | N | A | -1.4769 | |
| 53 | K | A | -0.8909 | |
| 54 | L | A | 0.0000 | |
| 55 | G | A | -1.4935 | |
| 56 | I | A | 0.0000 | |
| 57 | A | A | -1.6634 | |
| 58 | N | A | -2.4860 | |
| 59 | W | A | -1.9028 | |
| 60 | L | A | 0.0000 | |
| 61 | K | A | -3.5497 | |
| 62 | D | A | -3.2014 | |
| 63 | Q | A | -2.7733 | |
| 64 | G | A | -2.5451 | |
| 65 | H | A | 0.0000 | |
| 66 | E | A | -2.0726 | |
| 67 | L | A | -1.0296 | |
| 68 | I | A | -0.0299 | |
| 69 | T | A | -0.2643 | |
| 70 | T | A | 0.0000 | |
| 71 | S | A | -1.1946 | |
| 72 | D | A | -1.9400 | |
| 73 | K | A | 0.0000 | |
| 74 | E | A | -2.5759 | |
| 75 | G | A | -2.0652 | |
| 76 | G | A | -1.8425 | |
| 77 | N | A | -2.2796 | |
| 78 | S | A | 0.0000 | |
| 79 | V | A | -0.9463 | |
| 80 | L | A | 0.0000 | |
| 81 | D | A | 0.0000 | |
| 82 | Q | A | -1.7533 | |
| 83 | H | A | -1.3420 | |
| 84 | I | A | 0.0000 | |
| 85 | P | A | -2.3877 | |
| 86 | D | A | -3.1057 | |
| 87 | A | A | 0.0000 | |
| 88 | D | A | -1.9188 | |
| 89 | I | A | 0.0000 | |
| 90 | I | A | 0.0000 | |
| 91 | I | A | 0.0000 | |
| 92 | T | A | 0.0000 | |
| 93 | T | A | 0.0000 | |
| 94 | P | A | 0.0000 | |
| 95 | F | A | 0.0000 | |
| 96 | H | A | -0.3839 | |
| 97 | P | A | 0.0000 | |
| 98 | A | A | 0.0000 | |
| 99 | Y | A | -0.3951 | |
| 100 | I | A | 0.0000 | |
| 101 | T | A | -1.4213 | |
| 102 | K | A | -2.5366 | |
| 103 | E | A | -2.8588 | |
| 104 | R | A | -2.0920 | |
| 105 | I | A | 0.0000 | |
| 106 | D | A | -2.2431 | |
| 107 | K | A | -2.4491 | |
| 108 | A | A | 0.0000 | |
| 109 | K | A | -3.2824 | |
| 110 | K | A | -3.1581 | |
| 111 | L | A | 0.0000 | |
| 112 | K | A | -1.9400 | |
| 113 | L | A | 0.0000 | |
| 114 | V | A | 0.0000 | |
| 115 | V | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | A | A | 0.0000 | |
| 118 | G | A | 0.0000 | |
| 119 | V | A | 0.1179 | |
| 120 | G | A | -0.0650 | |
| 121 | S | A | 0.0000 | |
| 122 | D | A | -0.6099 | |
| 123 | H | A | 0.0000 | |
| 124 | I | A | 0.0000 | |
| 125 | D | A | -1.6012 | |
| 126 | L | A | 0.0000 | |
| 127 | D | A | -2.1220 | |
| 128 | Y | A | -1.6028 | |
| 129 | I | A | 0.0000 | |
| 130 | N | A | -1.9159 | |
| 131 | Q | A | -1.8976 | |
| 132 | T | A | -1.3946 | |
| 133 | G | A | -1.8494 | |
| 134 | K | A | -2.0292 | |
| 135 | K | A | -2.4841 | |
| 136 | I | A | 0.0000 | |
| 137 | S | A | 0.0000 | |
| 138 | V | A | 0.0000 | |
| 139 | L | A | 0.0000 | |
| 140 | E | A | 0.0000 | |
| 141 | V | A | 0.0000 | |
| 142 | T | A | -0.4367 | |
| 143 | G | A | -0.3657 | |
| 144 | S | A | 0.0000 | |
| 145 | N | A | 0.0000 | |
| 146 | V | A | 0.0000 | |
| 147 | V | A | 0.0643 | |
| 148 | S | A | -0.2748 | |
| 149 | V | A | 0.0000 | |
| 150 | A | A | 0.0000 | |
| 151 | E | A | -1.0640 | |
| 152 | H | A | 0.0000 | |
| 153 | V | A | 0.0000 | |
| 154 | L | A | -0.0630 | |
| 155 | M | A | 0.3804 | |
| 156 | T | A | 0.0000 | |
| 157 | M | A | 0.0000 | |
| 158 | L | A | 0.1615 | |
| 159 | V | A | 0.6395 | |
| 160 | L | A | 0.0000 | |
| 161 | V | A | 0.0000 | |
| 162 | R | A | -1.2429 | |
| 163 | N | A | 0.0000 | |
| 164 | F | A | 1.1923 | |
| 165 | V | A | 0.5291 | |
| 166 | P | A | 0.5988 | |
| 167 | A | A | 0.6328 | |
| 168 | H | A | 0.2341 | |
| 169 | E | A | -0.5876 | |
| 170 | Q | A | -0.1989 | |
| 171 | I | A | 1.0646 | |
| 172 | I | A | 1.1342 | |
| 173 | N | A | -0.9734 | |
| 174 | H | A | -1.0559 | |
| 175 | D | A | -1.6165 | |
| 176 | W | A | -0.0369 | |
| 177 | E | A | -0.5296 | |
| 178 | V | A | 0.8722 | |
| 179 | A | A | 0.1230 | |
| 180 | A | A | -0.0218 | |
| 181 | I | A | 0.2088 | |
| 182 | A | A | -0.5176 | |
| 183 | K | A | -1.1304 | |
| 184 | D | A | 0.0000 | |
| 185 | A | A | -0.8235 | |
| 186 | Y | A | -1.2556 | |
| 187 | D | A | -2.3084 | |
| 188 | I | A | 0.0000 | |
| 189 | E | A | -2.8046 | |
| 190 | G | A | -2.4890 | |
| 191 | K | A | -1.9343 | |
| 192 | T | A | 0.0000 | |
| 193 | I | A | 0.0000 | |
| 194 | A | A | 0.0000 | |
| 195 | T | A | 0.0000 | |
| 196 | I | A | 0.0000 | |
| 197 | G | A | 0.0000 | |
| 198 | A | A | 0.0000 | |
| 199 | G | A | -0.5988 | |
| 200 | R | A | -0.7759 | |
| 201 | I | A | -0.5831 | |
| 202 | G | A | 0.0000 | |
| 203 | Y | A | 0.0000 | |
| 204 | R | A | -1.2047 | |
| 205 | V | A | 0.0000 | |
| 206 | L | A | 0.0000 | |
| 207 | E | A | -1.2043 | |
| 208 | R | A | -0.7227 | |
| 209 | L | A | 0.0000 | |
| 210 | V | A | -0.4045 | |
| 211 | P | A | -0.3323 | |
| 212 | F | A | -0.8658 | |
| 213 | N | A | -1.9629 | |
| 214 | P | A | -2.2297 | |
| 215 | K | A | -2.6433 | |
| 216 | E | A | -1.9167 | |
| 217 | L | A | 0.0000 | |
| 218 | L | A | 0.0000 | |
| 219 | Y | A | 0.0000 | |
| 220 | Y | A | -0.9181 | |
| 221 | D | A | -0.5137 | |
| 222 | Y | A | -0.2540 | |
| 223 | Q | A | -0.5347 | |
| 224 | A | A | -0.7139 | |
| 225 | L | A | 0.0000 | |
| 226 | P | A | -1.6378 | |
| 227 | K | A | -3.4165 | |
| 228 | D | A | -3.8510 | |
| 229 | A | A | 0.0000 | |
| 230 | E | A | -3.2673 | |
| 231 | E | A | -4.1158 | |
| 232 | K | A | -3.5080 | |
| 233 | V | A | 0.0000 | |
| 234 | G | A | -2.1210 | |
| 235 | A | A | -1.8493 | |
| 236 | R | A | -1.8117 | |
| 237 | R | A | -1.5421 | |
| 238 | V | A | 0.0000 | |
| 239 | E | A | -2.8488 | |
| 240 | N | A | -2.8707 | |
| 241 | I | A | -1.8023 | |
| 242 | E | A | -2.7845 | |
| 243 | E | A | -3.0766 | |
| 244 | L | A | 0.0000 | |
| 245 | V | A | 0.0000 | |
| 246 | A | A | -1.8916 | |
| 247 | Q | A | -1.4559 | |
| 248 | A | A | 0.0000 | |
| 249 | D | A | -1.0755 | |
| 250 | I | A | 0.0000 | |
| 251 | V | A | 0.0000 | |
| 252 | T | A | 0.0000 | |
| 253 | I | A | 0.0000 | |
| 254 | N | A | -0.2777 | |
| 255 | A | A | -0.2220 | |
| 256 | P | A | -0.4850 | |
| 257 | L | A | 0.0000 | |
| 258 | H | A | -1.0424 | |
| 259 | A | A | -0.9686 | |
| 260 | G | A | -1.1370 | |
| 261 | T | A | 0.0000 | |
| 262 | K | A | -1.7919 | |
| 263 | G | A | -0.9637 | |
| 264 | L | A | -0.7430 | |
| 265 | I | A | 0.0000 | |
| 266 | N | A | -1.9714 | |
| 267 | K | A | -3.0915 | |
| 268 | E | A | -3.1063 | |
| 269 | L | A | 0.0000 | |
| 270 | L | A | 0.0000 | |
| 271 | S | A | -2.3218 | |
| 272 | K | A | -2.6854 | |
| 273 | F | A | 0.0000 | |
| 274 | K | A | -2.1374 | |
| 275 | K | A | -2.5494 | |
| 276 | G | A | -1.4136 | |
| 277 | A | A | 0.0000 | |
| 278 | W | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | V | A | 0.0000 | |
| 281 | N | A | 0.0000 | |
| 282 | T | A | 0.0000 | |
| 283 | A | A | 0.0000 | |
| 284 | R | A | -0.4213 | |
| 285 | G | A | 0.0000 | |
| 286 | A | A | -0.2769 | |
| 287 | I | A | 0.0000 | |
| 288 | C | A | 0.0000 | |
| 289 | V | A | -0.5608 | |
| 290 | A | A | -0.8040 | |
| 291 | E | A | -2.0559 | |
| 292 | D | A | -2.0853 | |
| 293 | V | A | 0.0000 | |
| 294 | A | A | -1.6442 | |
| 295 | A | A | -1.6120 | |
| 296 | A | A | 0.0000 | |
| 297 | L | A | 0.0000 | |
| 298 | E | A | -2.6343 | |
| 299 | S | A | -1.7901 | |
| 300 | G | A | -1.6562 | |
| 301 | Q | A | -1.6191 | |
| 302 | L | A | 0.0000 | |
| 303 | R | A | -1.3097 | |
| 304 | G | A | 0.0000 | |
| 305 | Y | A | 0.0000 | |
| 306 | G | A | 0.0000 | |
| 307 | G | A | 0.0000 | |
| 308 | D | A | 0.0000 | |
| 309 | V | A | 0.0000 | |
| 310 | W | A | 0.0000 | |
| 311 | F | A | 0.5107 | |
| 312 | P | A | 0.0640 | |
| 313 | Q | A | 0.0000 | |
| 314 | P | A | -0.5041 | |
| 315 | A | A | -0.9648 | |
| 316 | P | A | -1.6922 | |
| 317 | K | A | -3.0385 | |
| 318 | D | A | -3.1505 | |
| 319 | H | A | 0.0000 | |
| 320 | P | A | -2.1401 | |
| 321 | W | A | 0.0000 | |
| 322 | R | A | -2.6276 | |
| 323 | D | A | -2.9652 | |
| 324 | M | A | 0.0000 | |
| 325 | R | A | -2.2462 | |
| 326 | N | A | 0.0000 | |
| 327 | K | A | -2.1114 | |
| 328 | Y | A | -0.5665 | |
| 329 | G | A | -1.1756 | |
| 330 | A | A | 0.0000 | |
| 331 | G | A | -0.4819 | |
| 332 | N | A | -0.7433 | |
| 333 | A | A | 0.2309 | |
| 334 | M | A | -0.3568 | |
| 335 | T | A | -0.0869 | |
| 336 | P | A | -0.0868 | |
| 337 | H | A | 0.1021 | |
| 338 | Y | A | 0.6708 | |
| 339 | S | A | 0.0000 | |
| 340 | G | A | 0.0000 | |
| 341 | T | A | 0.0602 | |
| 342 | T | A | -0.2624 | |
| 343 | L | A | -0.8825 | |
| 344 | D | A | -1.8026 | |
| 345 | A | A | 0.0000 | |
| 346 | Q | A | 0.0000 | |
| 347 | T | A | -1.3053 | |
| 348 | R | A | -1.5377 | |
| 349 | Y | A | 0.0000 | |
| 350 | A | A | 0.0000 | |
| 351 | E | A | -2.6568 | |
| 352 | G | A | -2.0045 | |
| 353 | T | A | 0.0000 | |
| 354 | K | A | -2.2043 | |
| 355 | N | A | -2.7393 | |
| 356 | I | A | 0.0000 | |
| 357 | L | A | 0.0000 | |
| 358 | E | A | -1.9302 | |
| 359 | S | A | -1.9541 | |
| 360 | F | A | 0.0000 | |
| 361 | F | A | 0.0000 | |
| 362 | T | A | -1.3424 | |
| 363 | G | A | -1.4869 | |
| 364 | K | A | -2.3357 | |
| 365 | F | A | -1.4323 | |
| 366 | D | A | -2.6426 | |
| 367 | Y | A | 0.0000 | |
| 368 | R | A | -1.9934 | |
| 369 | P | A | -1.4379 | |
| 370 | Q | A | -1.1450 | |
| 371 | D | A | 0.0000 | |
| 372 | I | A | 0.0000 | |
| 373 | I | A | 0.0000 | |
| 374 | L | A | 0.0000 | |
| 375 | L | A | 0.0000 | |
| 376 | N | A | -1.5743 | |
| 377 | G | A | 0.0000 | |
| 378 | E | A | -1.9535 | |
| 379 | Y | A | -1.1806 | |
| 380 | I | A | 0.0000 | |
| 381 | T | A | 0.0000 | |
| 382 | K | A | -2.3289 | |
| 383 | A | A | -1.1625 | |
| 384 | Y | A | 0.0000 | |
| 385 | G | A | -1.4622 | |
| 386 | K | A | -2.9405 | |
| 387 | H | A | -3.1984 | |
| 388 | D | A | -3.6041 | |
| 389 | K | A | -3.7210 | |
| 390 | K | A | -2.9107 | |
| 391 | M | A | -1.8198 | |
| 392 | S | A | -1.2837 | |
| 393 | A | A | -1.1833 | |
| 394 | E | A | -2.1125 | |
| 395 | A | A | 0.0000 | |
| 396 | M | A | -0.8669 | |
| 397 | N | A | -1.5939 | |
| 398 | M | A | -1.4012 | |
| 399 | N | A | -1.2776 | |
| 400 | M | A | -0.4646 | |
| 401 | N | A | -1.5741 | |
| 402 | Q | A | -1.3835 | |
| 403 | D | A | -1.0915 | |
| 404 | A | A | 0.4396 | |
| 405 | V | A | 1.9025 | |
| 406 | F | A | 2.4372 | |
| 407 | I | A | 2.7390 | |
| 408 | P | A | 0.7125 | |
| 409 | P | A | -0.4848 | |
| 410 | P | A | -1.4304 | |
| 411 | E | A | -2.7518 | |
| 412 | G | A | -2.5246 | |
| 413 | E | A | -3.6531 | |
| 414 | Q | A | -3.5201 | |
| 415 | Y | A | -2.9461 | |
| 416 | E | A | -5.0758 | |
| 417 | R | A | -5.2952 | |
| 418 | K | A | -5.2305 | |
| 419 | E | A | -5.2761 | |
| 420 | K | A | -4.9882 | |
| 421 | Q | A | -4.6999 | |
| 422 | E | A | -4.0477 | |
| 423 | I | A | -1.3019 | |
| 424 | Q | A | -2.1117 | |
| 425 | Q | A | -1.4822 | |
| 426 | T | A | -0.4389 | |
| 427 | S | A | -0.1951 | |
| 428 | Y | A | 0.9027 | |
| 429 | L | A | 1.1718 | |
| 430 | Q | A | -0.5701 | |
| 431 | S | A | -0.1505 | |
| 432 | Q | A | -0.2133 | |
| 433 | V | A | 0.8820 | |
| 434 | K | A | -0.4444 | |
| 435 | V | A | 1.6818 | |
| 436 | P | A | 1.4344 | |
| 437 | L | A | 2.3721 | |
| 438 | V | A | 2.4315 | |
| 439 | N | A | 0.6500 | |
| 440 | L | A | 1.4005 | |
| 441 | P | A | 0.1650 | |
| 442 | A | A | 0.6838 | |
| 443 | P | A | 1.2063 | |
| 444 | F | A | 2.8140 | |
| 445 | F | A | 2.7776 | |
| 446 | S | A | 1.2522 | |
| 447 | T | A | 0.6456 | |
| 448 | S | A | 0.8369 | |
| 449 | F | A | 1.4298 | |
| 450 | S | A | 0.3269 | |
| 451 | A | A | 0.1601 | |
| 452 | Q | A | -1.0908 | |
| 453 | E | A | -1.3140 | |
| 454 | I | A | 0.8904 | |
| 455 | L | A | 0.8509 | |
| 456 | G | A | -0.6545 | |
| 457 | E | A | -1.6188 | |
| 458 | G | A | -0.0543 | |
| 459 | F | A | 1.3211 | |
| 460 | Q | A | -0.6252 | |
| 461 | A | A | -0.5779 | |
| 462 | S | A | 0.1500 | |
| 463 | I | A | 0.9985 | |
| 464 | S | A | 0.0541 | |
| 465 | R | A | -0.6686 | |
| 466 | I | A | 1.2070 | |
| 467 | S | A | 0.0863 | |
| 468 | A | A | -0.4722 | |
| 469 | V | A | 0.0338 | |
| 470 | S | A | -0.5719 | |
| 471 | E | A | -1.6751 | |
| 472 | E | A | -1.4630 | |
| 473 | L | A | 0.4232 | |
| 474 | S | A | -0.4415 | |
| 475 | S | A | -0.1667 | |
| 476 | I | A | 1.3637 | |
| 477 | E | A | 0.2211 | |
| 478 | I | A | 1.6391 |
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 | -0.5637 | 7.1921 | View | CSV | PDB |
| 4.5 | -0.6478 | 7.1921 | View | CSV | PDB |
| 5.0 | -0.7536 | 7.1921 | View | CSV | PDB |
| 5.5 | -0.8601 | 7.1921 | View | CSV | PDB |
| 6.0 | -0.9436 | 7.1921 | View | CSV | PDB |
| 6.5 | -0.9873 | 7.1921 | View | CSV | PDB |
| 7.0 | -0.9908 | 7.1921 | View | CSV | PDB |
| 7.5 | -0.9666 | 7.1921 | View | CSV | PDB |
| 8.0 | -0.927 | 7.1921 | View | CSV | PDB |
| 8.5 | -0.877 | 7.1921 | View | CSV | PDB |
| 9.0 | -0.817 | 7.1921 | View | CSV | PDB |