| Chain sequence(s) |
A: ASMTGGQQMGREFVPVESMETTMRSPVFTDNSSPPAVPQAFQVAHLHAPTASGASTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGVDPNIRTGVRTITTGAPITYSTYGKFLADGGCSGGAYDIIMCDECHSTDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAIPIETIKGGRHLIFCHSKKKCDELAAKLSALGIHAVAYYRGLDVSVIPASGNVVVVATDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTMPQDAVSRSQRRGRTSRGRRGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWESVFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLTRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTHHHHHH
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 (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:05:40)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/8a0535a9d996ce0/tmp/folded.pdb (00:05:40)
[INFO] Main: Simulation completed successfully. (00:10:23)
|
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 | A | A | -1.1603 | |
| 2 | S | A | -1.6285 | |
| 3 | M | A | -1.4622 | |
| 4 | T | A | -1.5245 | |
| 5 | G | A | -1.2273 | |
| 6 | G | A | -1.3584 | |
| 7 | Q | A | -2.0306 | |
| 8 | Q | A | -1.9922 | |
| 9 | M | A | -0.6330 | |
| 10 | G | A | -1.5438 | |
| 11 | R | A | -2.1745 | |
| 12 | E | A | -1.5336 | |
| 13 | F | A | 1.6063 | |
| 14 | V | A | 2.2497 | |
| 15 | P | A | 1.1249 | |
| 16 | V | A | 1.3105 | |
| 17 | E | A | -1.0839 | |
| 18 | S | A | -0.1998 | |
| 19 | M | A | -0.0106 | |
| 20 | E | A | -1.6721 | |
| 21 | T | A | -1.2492 | |
| 22 | T | A | -0.5733 | |
| 23 | M | A | -0.2645 | |
| 24 | R | A | -1.5612 | |
| 25 | S | A | -0.3637 | |
| 26 | P | A | 0.6721 | |
| 27 | V | A | 2.2360 | |
| 28 | F | A | 2.1465 | |
| 29 | T | A | 0.2448 | |
| 30 | D | A | -1.4243 | |
| 31 | N | A | -1.2236 | |
| 32 | S | A | -1.2099 | |
| 33 | S | A | -0.9018 | |
| 34 | P | A | -0.5588 | |
| 35 | P | A | -0.1917 | |
| 36 | A | A | -0.0337 | |
| 37 | V | A | -0.4033 | |
| 38 | P | A | -0.6947 | |
| 39 | Q | A | -1.3339 | |
| 40 | A | A | -1.0226 | |
| 41 | F | A | -1.0814 | |
| 42 | Q | A | -0.9169 | |
| 43 | V | A | -0.1230 | |
| 44 | A | A | 0.0000 | |
| 45 | H | A | -0.5904 | |
| 46 | L | A | 0.0000 | |
| 47 | H | A | -0.8779 | |
| 48 | A | A | -0.4901 | |
| 49 | P | A | -0.3877 | |
| 50 | T | A | -0.3213 | |
| 51 | A | A | -0.3405 | |
| 52 | S | A | -0.5077 | |
| 53 | G | A | -0.7174 | |
| 54 | A | A | -0.7046 | |
| 55 | S | A | -0.4819 | |
| 56 | T | A | 0.0000 | |
| 57 | K | A | -1.8281 | |
| 58 | V | A | 0.0000 | |
| 59 | P | A | 0.0000 | |
| 60 | A | A | -0.8030 | |
| 61 | A | A | -0.7369 | |
| 62 | Y | A | 0.0000 | |
| 63 | A | A | -0.7658 | |
| 64 | A | A | -0.6774 | |
| 65 | Q | A | -1.3519 | |
| 66 | G | A | -1.0864 | |
| 67 | Y | A | -0.7484 | |
| 68 | K | A | -0.7914 | |
| 69 | V | A | 0.0000 | |
| 70 | L | A | 0.0000 | |
| 71 | V | A | 0.0000 | |
| 72 | L | A | 0.0000 | |
| 73 | N | A | 0.0000 | |
| 74 | P | A | -0.2495 | |
| 75 | S | A | 0.2271 | |
| 76 | V | A | 0.7080 | |
| 77 | A | A | 0.4326 | |
| 78 | A | A | 0.2978 | |
| 79 | T | A | 0.0000 | |
| 80 | L | A | 0.3518 | |
| 81 | G | A | 0.3525 | |
| 82 | F | A | 0.3795 | |
| 83 | G | A | 0.0000 | |
| 84 | A | A | -0.3476 | |
| 85 | Y | A | -0.1532 | |
| 86 | M | A | 0.0000 | |
| 87 | S | A | -1.4578 | |
| 88 | K | A | -1.9181 | |
| 89 | A | A | -1.1088 | |
| 90 | H | A | -1.4824 | |
| 91 | G | A | -1.3744 | |
| 92 | V | A | -1.0710 | |
| 93 | D | A | -1.9377 | |
| 94 | P | A | 0.0000 | |
| 95 | N | A | 0.0000 | |
| 96 | I | A | 0.0000 | |
| 97 | R | A | -0.4206 | |
| 98 | T | A | 0.0000 | |
| 99 | G | A | -0.1011 | |
| 100 | V | A | 0.8293 | |
| 101 | R | A | -0.5936 | |
| 102 | T | A | -0.2796 | |
| 103 | I | A | 0.1230 | |
| 104 | T | A | -0.0662 | |
| 105 | T | A | -0.4564 | |
| 106 | G | A | -0.6610 | |
| 107 | A | A | -0.6993 | |
| 108 | P | A | -0.5985 | |
| 109 | I | A | 0.0000 | |
| 110 | T | A | 0.0000 | |
| 111 | Y | A | 0.0000 | |
| 112 | S | A | 0.0000 | |
| 113 | T | A | 0.0000 | |
| 114 | Y | A | 0.0000 | |
| 115 | G | A | -0.3451 | |
| 116 | K | A | -0.6464 | |
| 117 | F | A | 0.0000 | |
| 118 | L | A | 0.0000 | |
| 119 | A | A | -0.9586 | |
| 120 | D | A | -1.5547 | |
| 121 | G | A | -1.2892 | |
| 122 | G | A | 0.0000 | |
| 123 | C | A | -0.8209 | |
| 124 | S | A | -0.8050 | |
| 125 | G | A | -1.0933 | |
| 126 | G | A | -0.9522 | |
| 127 | A | A | -0.5704 | |
| 128 | Y | A | -0.6130 | |
| 129 | D | A | -1.0672 | |
| 130 | I | A | 0.0000 | |
| 131 | I | A | 0.0000 | |
| 132 | M | A | 0.0000 | |
| 133 | C | A | 0.0000 | |
| 134 | D | A | 0.0000 | |
| 135 | E | A | -0.7340 | |
| 136 | C | A | 0.0000 | |
| 137 | H | A | -0.4398 | |
| 138 | S | A | -0.5650 | |
| 139 | T | A | -0.3074 | |
| 140 | D | A | -0.9486 | |
| 141 | S | A | -0.4988 | |
| 142 | T | A | -0.4034 | |
| 143 | T | A | 0.0000 | |
| 144 | I | A | 0.0000 | |
| 145 | L | A | 0.0000 | |
| 146 | G | A | 0.0000 | |
| 147 | I | A | 0.0000 | |
| 148 | G | A | 0.0000 | |
| 149 | T | A | 0.0000 | |
| 150 | V | A | 0.0000 | |
| 151 | L | A | -0.7526 | |
| 152 | D | A | -0.8341 | |
| 153 | Q | A | -1.1600 | |
| 154 | A | A | 0.0000 | |
| 155 | E | A | -2.3943 | |
| 156 | T | A | -1.4545 | |
| 157 | A | A | -1.4711 | |
| 158 | G | A | -1.6035 | |
| 159 | A | A | 0.0000 | |
| 160 | R | A | -1.6535 | |
| 161 | L | A | 0.0000 | |
| 162 | V | A | 0.0000 | |
| 163 | V | A | 0.0000 | |
| 164 | L | A | 0.0000 | |
| 165 | A | A | 0.0000 | |
| 166 | T | A | 0.0000 | |
| 167 | A | A | -0.3267 | |
| 168 | T | A | -0.0615 | |
| 169 | P | A | -0.2422 | |
| 170 | P | A | 0.1120 | |
| 171 | G | A | -0.2591 | |
| 172 | S | A | 0.7437 | |
| 173 | V | A | 1.8643 | |
| 174 | T | A | 1.4080 | |
| 175 | V | A | 1.9927 | |
| 176 | P | A | 0.0013 | |
| 177 | H | A | -0.9094 | |
| 178 | P | A | -1.2789 | |
| 179 | N | A | -2.9691 | |
| 180 | I | A | 0.0000 | |
| 181 | E | A | -2.5525 | |
| 182 | E | A | -1.4233 | |
| 183 | V | A | -0.0400 | |
| 184 | A | A | 0.1159 | |
| 185 | L | A | 0.0000 | |
| 186 | S | A | -0.9354 | |
| 187 | N | A | -1.9842 | |
| 188 | T | A | -1.3342 | |
| 189 | G | A | -1.8080 | |
| 190 | E | A | -2.2242 | |
| 191 | I | A | 0.0000 | |
| 192 | P | A | -1.1944 | |
| 193 | F | A | 0.0000 | |
| 194 | Y | A | -0.1198 | |
| 195 | G | A | -0.8376 | |
| 196 | K | A | -1.2235 | |
| 197 | A | A | 0.0000 | |
| 198 | I | A | 0.0000 | |
| 199 | P | A | -1.5962 | |
| 200 | I | A | -1.6214 | |
| 201 | E | A | -2.6235 | |
| 202 | T | A | -1.3684 | |
| 203 | I | A | 0.0000 | |
| 204 | K | A | -2.8687 | |
| 205 | G | A | -2.4485 | |
| 206 | G | A | -1.8997 | |
| 207 | R | A | -1.9058 | |
| 208 | H | A | 0.0000 | |
| 209 | L | A | 0.0000 | |
| 210 | I | A | 0.0000 | |
| 211 | F | A | 0.0000 | |
| 212 | C | A | 0.0000 | |
| 213 | H | A | -0.5401 | |
| 214 | S | A | -1.2320 | |
| 215 | K | A | -2.6111 | |
| 216 | K | A | -3.1427 | |
| 217 | K | A | -2.5631 | |
| 218 | C | A | 0.0000 | |
| 219 | D | A | -2.5962 | |
| 220 | E | A | -3.1199 | |
| 221 | L | A | 0.0000 | |
| 222 | A | A | -1.1525 | |
| 223 | A | A | -1.2153 | |
| 224 | K | A | -1.3086 | |
| 225 | L | A | 0.0000 | |
| 226 | S | A | -0.5688 | |
| 227 | A | A | -0.2006 | |
| 228 | L | A | -0.1585 | |
| 229 | G | A | -0.7255 | |
| 230 | I | A | 0.0000 | |
| 231 | H | A | -1.6394 | |
| 232 | A | A | -0.7653 | |
| 233 | V | A | 0.0431 | |
| 234 | A | A | -0.4317 | |
| 235 | Y | A | 0.0000 | |
| 236 | Y | A | -1.3886 | |
| 237 | R | A | -2.2039 | |
| 238 | G | A | -1.3207 | |
| 239 | L | A | -0.6462 | |
| 240 | D | A | -1.3549 | |
| 241 | V | A | -0.0577 | |
| 242 | S | A | 0.0948 | |
| 243 | V | A | 0.6969 | |
| 244 | I | A | 0.0000 | |
| 245 | P | A | -0.1338 | |
| 246 | A | A | -0.2274 | |
| 247 | S | A | -0.7755 | |
| 248 | G | A | -1.4388 | |
| 249 | N | A | -2.3036 | |
| 250 | V | A | 0.0000 | |
| 251 | V | A | 0.0000 | |
| 252 | V | A | 0.0000 | |
| 253 | V | A | 0.0000 | |
| 254 | A | A | 0.0000 | |
| 255 | T | A | -0.6196 | |
| 256 | D | A | -0.5454 | |
| 257 | A | A | -0.6546 | |
| 258 | L | A | 0.0000 | |
| 259 | M | A | -0.0914 | |
| 260 | T | A | -0.1730 | |
| 261 | G | A | -0.3271 | |
| 262 | F | A | 0.1464 | |
| 263 | T | A | -0.1737 | |
| 264 | G | A | -0.6171 | |
| 265 | D | A | -1.5993 | |
| 266 | F | A | 0.0000 | |
| 267 | D | A | -2.6078 | |
| 268 | S | A | 0.0000 | |
| 269 | V | A | 0.0000 | |
| 270 | I | A | 0.0000 | |
| 271 | D | A | 0.0000 | |
| 272 | C | A | 0.0000 | |
| 273 | N | A | 0.0000 | |
| 274 | T | A | 0.0346 | |
| 275 | C | A | 0.3187 | |
| 276 | V | A | 0.7574 | |
| 277 | T | A | 0.0295 | |
| 278 | Q | A | -0.7723 | |
| 279 | T | A | -0.8169 | |
| 280 | V | A | -0.9721 | |
| 281 | D | A | -1.6240 | |
| 282 | F | A | -0.3449 | |
| 283 | S | A | -0.4997 | |
| 284 | L | A | 0.1831 | |
| 285 | D | A | -1.0402 | |
| 286 | P | A | 0.0000 | |
| 287 | T | A | 0.0000 | |
| 288 | F | A | 0.0000 | |
| 289 | T | A | -1.0500 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -1.8019 | |
| 292 | T | A | -0.6321 | |
| 293 | T | A | -0.1630 | |
| 294 | T | A | 0.2557 | |
| 295 | M | A | 0.0927 | |
| 296 | P | A | -0.4877 | |
| 297 | Q | A | 0.0000 | |
| 298 | D | A | -0.6286 | |
| 299 | A | A | 0.0000 | |
| 300 | V | A | -0.0173 | |
| 301 | S | A | -0.3876 | |
| 302 | R | A | 0.0000 | |
| 303 | S | A | 0.1425 | |
| 304 | Q | A | -0.4987 | |
| 305 | R | A | 0.0000 | |
| 306 | R | A | 0.0000 | |
| 307 | G | A | -0.7618 | |
| 308 | R | A | -1.0125 | |
| 309 | T | A | 0.0000 | |
| 310 | S | A | 0.0000 | |
| 311 | R | A | -3.3745 | |
| 312 | G | A | -2.8041 | |
| 313 | R | A | -3.9729 | |
| 314 | R | A | -3.9807 | |
| 315 | G | A | 0.0000 | |
| 316 | I | A | -1.1757 | |
| 317 | Y | A | 0.0000 | |
| 318 | R | A | 0.0000 | |
| 319 | F | A | 0.1173 | |
| 320 | V | A | 0.0000 | |
| 321 | T | A | -0.3609 | |
| 322 | P | A | -0.5579 | |
| 323 | G | A | -1.0419 | |
| 324 | E | A | -0.9939 | |
| 325 | R | A | -1.0361 | |
| 326 | P | A | -0.5289 | |
| 327 | S | A | 0.0000 | |
| 328 | G | A | 0.2686 | |
| 329 | M | A | 0.7895 | |
| 330 | F | A | 0.0000 | |
| 331 | D | A | -0.0810 | |
| 332 | S | A | 0.0000 | |
| 333 | S | A | 0.0000 | |
| 334 | V | A | -0.2362 | |
| 335 | L | A | 0.0000 | |
| 336 | C | A | 0.0000 | |
| 337 | E | A | -0.4672 | |
| 338 | C | A | 0.0000 | |
| 339 | Y | A | 0.0000 | |
| 340 | D | A | 0.0000 | |
| 341 | A | A | 0.0000 | |
| 342 | G | A | 0.0000 | |
| 343 | C | A | -0.2588 | |
| 344 | A | A | 0.0000 | |
| 345 | W | A | 0.2162 | |
| 346 | Y | A | -0.6256 | |
| 347 | E | A | -1.7022 | |
| 348 | L | A | 0.0000 | |
| 349 | T | A | -0.8873 | |
| 350 | P | A | -0.7396 | |
| 351 | A | A | -0.4667 | |
| 352 | E | A | -0.8807 | |
| 353 | T | A | 0.0000 | |
| 354 | S | A | -0.1822 | |
| 355 | V | A | 0.9629 | |
| 356 | R | A | 0.0000 | |
| 357 | L | A | 0.0000 | |
| 358 | R | A | -0.5703 | |
| 359 | A | A | -0.4003 | |
| 360 | Y | A | 0.0000 | |
| 361 | L | A | -0.3792 | |
| 362 | N | A | -1.1900 | |
| 363 | T | A | -0.5305 | |
| 364 | P | A | -0.4428 | |
| 365 | G | A | -0.4940 | |
| 366 | L | A | 0.0000 | |
| 367 | P | A | 0.0000 | |
| 368 | V | A | 1.5805 | |
| 369 | C | A | 0.0000 | |
| 370 | Q | A | 0.0447 | |
| 371 | D | A | -1.2686 | |
| 372 | H | A | 0.0000 | |
| 373 | L | A | 0.0000 | |
| 374 | E | A | -2.3559 | |
| 375 | F | A | 0.0000 | |
| 376 | W | A | 0.0000 | |
| 377 | E | A | -1.3068 | |
| 378 | S | A | -0.7366 | |
| 379 | V | A | 0.0000 | |
| 380 | F | A | 0.0000 | |
| 381 | T | A | -0.2633 | |
| 382 | G | A | -0.1579 | |
| 383 | L | A | 0.0000 | |
| 384 | T | A | -0.5118 | |
| 385 | H | A | -0.9975 | |
| 386 | I | A | -0.4922 | |
| 387 | D | A | -1.0541 | |
| 388 | A | A | -0.7332 | |
| 389 | H | A | -1.1713 | |
| 390 | F | A | -0.8535 | |
| 391 | L | A | -0.5732 | |
| 392 | S | A | -1.0763 | |
| 393 | Q | A | -1.5125 | |
| 394 | T | A | 0.0000 | |
| 395 | K | A | -1.5729 | |
| 396 | Q | A | -1.7702 | |
| 397 | A | A | -1.5208 | |
| 398 | G | A | -1.2927 | |
| 399 | D | A | -1.6073 | |
| 400 | N | A | -1.4069 | |
| 401 | F | A | 0.0000 | |
| 402 | P | A | 0.0000 | |
| 403 | Y | A | 0.0000 | |
| 404 | L | A | 0.0000 | |
| 405 | V | A | 0.0000 | |
| 406 | A | A | 0.0000 | |
| 407 | Y | A | 0.0000 | |
| 408 | Q | A | 0.0000 | |
| 409 | A | A | 0.0000 | |
| 410 | T | A | 0.0000 | |
| 411 | V | A | 0.0000 | |
| 412 | C | A | 0.0000 | |
| 413 | A | A | -1.3659 | |
| 414 | R | A | -2.1541 | |
| 415 | A | A | -1.4870 | |
| 416 | Q | A | -1.9653 | |
| 417 | A | A | 0.0000 | |
| 418 | P | A | -1.0492 | |
| 419 | P | A | 0.0000 | |
| 420 | P | A | 0.0000 | |
| 421 | S | A | -1.0290 | |
| 422 | W | A | -0.8334 | |
| 423 | D | A | -2.1698 | |
| 424 | Q | A | -2.2472 | |
| 425 | M | A | -1.4744 | |
| 426 | W | A | 0.0000 | |
| 427 | K | A | -2.3820 | |
| 428 | C | A | -1.4418 | |
| 429 | L | A | 0.0000 | |
| 430 | T | A | -2.0800 | |
| 431 | R | A | -2.5007 | |
| 432 | L | A | -1.7686 | |
| 433 | K | A | -2.5406 | |
| 434 | P | A | -1.5678 | |
| 435 | T | A | -1.2743 | |
| 436 | L | A | -1.7740 | |
| 437 | H | A | -1.6980 | |
| 438 | G | A | -1.3838 | |
| 439 | P | A | -1.1630 | |
| 440 | T | A | 0.0000 | |
| 441 | P | A | 0.0000 | |
| 442 | L | A | 0.0000 | |
| 443 | L | A | 0.0000 | |
| 444 | Y | A | 0.0000 | |
| 445 | R | A | -0.9348 | |
| 446 | L | A | -0.5400 | |
| 447 | G | A | -1.0162 | |
| 448 | A | A | -0.6749 | |
| 449 | V | A | -0.7614 | |
| 450 | Q | A | -1.6427 | |
| 451 | N | A | -1.6160 | |
| 452 | E | A | -2.1432 | |
| 453 | V | A | -0.5880 | |
| 454 | T | A | 0.0273 | |
| 455 | L | A | 0.3254 | |
| 456 | T | A | -0.1107 | |
| 457 | H | A | -0.3675 | |
| 458 | P | A | -0.5533 | |
| 459 | I | A | -0.1799 | |
| 460 | T | A | 0.0000 | |
| 461 | K | A | -1.2393 | |
| 462 | Y | A | -0.2052 | |
| 463 | I | A | 0.0000 | |
| 464 | M | A | -0.0626 | |
| 465 | A | A | -0.1042 | |
| 466 | C | A | -0.4954 | |
| 467 | M | A | 0.0000 | |
| 468 | S | A | -0.7224 | |
| 469 | A | A | -1.3498 | |
| 470 | D | A | -2.4723 | |
| 471 | L | A | 0.0000 | |
| 472 | E | A | -1.2867 | |
| 473 | V | A | 0.4666 | |
| 474 | V | A | 1.3619 | |
| 475 | T | A | -0.0623 | |
| 476 | H | A | -1.3843 | |
| 477 | H | A | -2.2119 | |
| 478 | H | A | -2.7052 | |
| 479 | H | A | -2.7054 | |
| 480 | H | A | -2.4076 | |
| 481 | H | A | -1.9138 |
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 | -0.3166 | 5.378 | View | CSV | PDB |
| 4.5 | -0.368 | 5.2709 | View | CSV | PDB |
| 5.0 | -0.4282 | 5.1566 | View | CSV | PDB |
| 5.5 | -0.4853 | 5.0398 | View | CSV | PDB |
| 6.0 | -0.5279 | 4.9222 | View | CSV | PDB |
| 6.5 | -0.5518 | 4.8049 | View | CSV | PDB |
| 7.0 | -0.5612 | 4.6886 | View | CSV | PDB |
| 7.5 | -0.563 | 4.5758 | View | CSV | PDB |
| 8.0 | -0.5602 | 4.4729 | View | CSV | PDB |
| 8.5 | -0.552 | 4.3918 | View | CSV | PDB |
| 9.0 | -0.5365 | 4.3426 | View | CSV | PDB |