| Chain sequence(s) |
A: HMQTKIQKYAGTAMPYPNRTMTPFYINHLGRHGARFPTSRKALDKVEKVLVSAQQENGLTSEGMALLSMIRRLSRLFDGQWGKLSKLGETEQEGIAGRMIRNYPQLFSNSAKIEAIATYVPRSINSMDAFLSCMIRHNPALQVQRSEGKQYNHILRFFDLNKSYVNYKEKGDWLPIYKAFVHKKISPVPIMKKFLLNPEQYLDKEAEEFVMALFSVAAILPDTSIPLNLEDLFTLDEWHRYWQTQNLRQYMSKSSAPVGKMLPVAIAWPLLSEFIRSAQEVISGKSDYQANFRFAHAETVIPFVSLMGIEKTDVQVCRPDSVSVYWKDYEISPMAANVQWLFYRDRDQRIWVKILLNEEAAALPISTACFPYYSWEKTRIFFNQRIEMAKKTLSVFN
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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max 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 (00:12:48)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d585c184cef0df2/tmp/folded.pdb (00:12:48)
[INFO] Main: Simulation completed successfully. (00:19:02)
|
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 |
|---|---|---|---|---|
| 19 | H | A | -1.2406 | |
| 20 | M | A | -0.6559 | |
| 21 | Q | A | -1.5117 | |
| 22 | T | A | -1.3355 | |
| 23 | K | A | -1.5488 | |
| 24 | I | A | -1.3391 | |
| 25 | Q | A | -0.9599 | |
| 26 | K | A | -1.3421 | |
| 27 | Y | A | 0.0000 | |
| 28 | A | A | -0.4207 | |
| 29 | G | A | 0.0000 | |
| 30 | T | A | -0.4252 | |
| 31 | A | A | -0.1531 | |
| 32 | M | A | 0.0000 | |
| 33 | P | A | -0.2969 | |
| 34 | Y | A | 0.0000 | |
| 35 | P | A | -1.1530 | |
| 36 | N | A | -1.5571 | |
| 37 | R | A | -1.4742 | |
| 38 | T | A | -0.7157 | |
| 48 | M | A | 0.6170 | |
| 49 | T | A | -0.0605 | |
| 50 | P | A | 0.0000 | |
| 51 | F | A | 0.2562 | |
| 52 | Y | A | 0.0000 | |
| 53 | I | A | 0.0000 | |
| 54 | N | A | 0.0000 | |
| 55 | H | A | 0.0000 | |
| 56 | L | A | 0.0000 | |
| 57 | G | A | 0.0000 | |
| 58 | R | A | 0.0000 | |
| 59 | H | A | 0.0000 | |
| 60 | G | A | 0.0000 | |
| 61 | A | A | 0.0000 | |
| 62 | R | A | -1.0438 | |
| 63 | F | A | 0.0000 | |
| 64 | P | A | -0.8179 | |
| 65 | T | A | -0.8910 | |
| 66 | S | A | -1.3541 | |
| 67 | R | A | -2.7402 | |
| 68 | K | A | -2.8091 | |
| 69 | A | A | -2.0864 | |
| 70 | L | A | 0.0000 | |
| 71 | D | A | -2.5265 | |
| 72 | K | A | -2.6364 | |
| 73 | V | A | 0.0000 | |
| 74 | E | A | -2.0390 | |
| 75 | K | A | -2.1196 | |
| 76 | V | A | -1.3229 | |
| 77 | L | A | 0.0000 | |
| 78 | V | A | -1.2783 | |
| 79 | S | A | -1.5437 | |
| 80 | A | A | 0.0000 | |
| 81 | Q | A | -1.9936 | |
| 82 | Q | A | -2.7026 | |
| 83 | E | A | -3.1623 | |
| 84 | N | A | -2.5270 | |
| 85 | G | A | -1.3494 | |
| 86 | L | A | -0.9583 | |
| 87 | T | A | -0.7334 | |
| 88 | S | A | -0.4950 | |
| 89 | E | A | -1.3405 | |
| 90 | G | A | 0.0000 | |
| 91 | M | A | 0.2709 | |
| 92 | A | A | -0.0595 | |
| 93 | L | A | 0.0000 | |
| 94 | L | A | 0.0000 | |
| 95 | S | A | -0.8957 | |
| 96 | M | A | -1.3210 | |
| 97 | I | A | 0.0000 | |
| 98 | R | A | -3.0294 | |
| 99 | R | A | -3.0382 | |
| 100 | L | A | 0.0000 | |
| 101 | S | A | -2.8007 | |
| 102 | R | A | -3.2794 | |
| 103 | L | A | -1.7085 | |
| 104 | F | A | 0.0000 | |
| 105 | D | A | -2.9205 | |
| 106 | G | A | -1.8393 | |
| 107 | Q | A | -1.6782 | |
| 108 | W | A | -1.2165 | |
| 109 | G | A | 0.0000 | |
| 110 | K | A | -1.9507 | |
| 111 | L | A | -1.4345 | |
| 112 | S | A | 0.0000 | |
| 113 | K | A | -2.0278 | |
| 114 | L | A | -0.9140 | |
| 115 | G | A | 0.0000 | |
| 116 | E | A | -1.8505 | |
| 117 | T | A | -1.1040 | |
| 118 | E | A | 0.0000 | |
| 119 | Q | A | 0.0000 | |
| 120 | E | A | -1.1684 | |
| 121 | G | A | -0.9029 | |
| 122 | I | A | 0.0000 | |
| 123 | A | A | 0.0000 | |
| 124 | G | A | 0.0000 | |
| 125 | R | A | -1.4916 | |
| 126 | M | A | 0.0000 | |
| 127 | I | A | -1.5265 | |
| 128 | R | A | -2.6936 | |
| 129 | N | A | -2.2295 | |
| 130 | Y | A | -1.2947 | |
| 131 | P | A | -1.8497 | |
| 132 | Q | A | -1.6622 | |
| 133 | L | A | 0.0000 | |
| 134 | F | A | 0.0000 | |
| 135 | S | A | -1.4089 | |
| 136 | N | A | -1.8861 | |
| 137 | S | A | -1.3502 | |
| 138 | A | A | 0.0000 | |
| 139 | K | A | -1.6610 | |
| 140 | I | A | 0.0000 | |
| 141 | E | A | -1.1530 | |
| 142 | A | A | 0.0000 | |
| 143 | I | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | T | A | 0.0000 | |
| 146 | Y | A | -0.2251 | |
| 147 | V | A | -0.2163 | |
| 148 | P | A | -0.5387 | |
| 149 | R | A | -1.0152 | |
| 150 | S | A | 0.0000 | |
| 151 | I | A | -0.3701 | |
| 152 | N | A | -1.1782 | |
| 153 | S | A | 0.0000 | |
| 154 | M | A | 0.0000 | |
| 155 | D | A | -1.2386 | |
| 156 | A | A | -1.1566 | |
| 157 | F | A | 0.0000 | |
| 158 | L | A | 0.0000 | |
| 159 | S | A | -0.7459 | |
| 160 | C | A | 0.0000 | |
| 161 | M | A | 0.0000 | |
| 162 | I | A | -0.4904 | |
| 163 | R | A | -1.8247 | |
| 164 | H | A | -1.4983 | |
| 165 | N | A | -1.2204 | |
| 166 | P | A | -0.9985 | |
| 167 | A | A | -0.9850 | |
| 168 | L | A | 0.0000 | |
| 169 | Q | A | -1.7405 | |
| 170 | V | A | -1.1099 | |
| 171 | Q | A | -1.8430 | |
| 172 | R | A | -1.9144 | |
| 173 | S | A | -1.0744 | |
| 174 | E | A | -1.0660 | |
| 175 | G | A | -1.1950 | |
| 176 | K | A | -2.3898 | |
| 177 | Q | A | -2.2038 | |
| 178 | Y | A | -1.3553 | |
| 179 | N | A | -1.4928 | |
| 180 | H | A | -1.3477 | |
| 181 | I | A | -0.3668 | |
| 182 | L | A | 0.0000 | |
| 183 | R | A | -0.9303 | |
| 184 | F | A | 0.0000 | |
| 185 | F | A | 0.0000 | |
| 186 | D | A | -1.0578 | |
| 187 | L | A | -0.0457 | |
| 188 | N | A | -0.9638 | |
| 189 | K | A | -1.9178 | |
| 190 | S | A | -1.3544 | |
| 191 | Y | A | 0.0000 | |
| 192 | V | A | -1.6371 | |
| 193 | N | A | -2.2765 | |
| 194 | Y | A | -2.1213 | |
| 195 | K | A | -2.5760 | |
| 196 | E | A | -3.2481 | |
| 197 | K | A | -3.2545 | |
| 198 | G | A | -2.3896 | |
| 199 | D | A | -2.1808 | |
| 200 | W | A | 0.0000 | |
| 201 | L | A | -1.3531 | |
| 202 | P | A | -0.9724 | |
| 203 | I | A | -0.3389 | |
| 204 | Y | A | -0.9675 | |
| 205 | K | A | -1.6916 | |
| 206 | A | A | -1.2681 | |
| 207 | F | A | 0.0000 | |
| 208 | V | A | 0.0000 | |
| 209 | H | A | -2.7433 | |
| 210 | K | A | -2.7670 | |
| 211 | K | A | -1.9788 | |
| 212 | I | A | 0.0000 | |
| 213 | S | A | -1.0698 | |
| 214 | P | A | -1.4242 | |
| 215 | V | A | -1.1288 | |
| 216 | P | A | -0.9748 | |
| 217 | I | A | 0.0000 | |
| 218 | M | A | 0.0000 | |
| 219 | K | A | -2.4004 | |
| 220 | K | A | -1.7603 | |
| 221 | F | A | 0.0000 | |
| 222 | L | A | 0.0000 | |
| 223 | L | A | -0.7111 | |
| 224 | N | A | -1.9552 | |
| 225 | P | A | -1.8720 | |
| 226 | E | A | -2.7464 | |
| 227 | Q | A | -2.0448 | |
| 228 | Y | A | -1.4744 | |
| 229 | L | A | -1.3475 | |
| 230 | D | A | -3.1712 | |
| 231 | K | A | -3.4958 | |
| 232 | E | A | -3.1191 | |
| 233 | A | A | 0.0000 | |
| 234 | E | A | -2.4777 | |
| 235 | E | A | -2.8864 | |
| 236 | F | A | 0.0000 | |
| 237 | V | A | 0.0000 | |
| 238 | M | A | -0.7730 | |
| 239 | A | A | 0.0000 | |
| 240 | L | A | 0.0000 | |
| 241 | F | A | 0.0000 | |
| 242 | S | A | -0.2317 | |
| 243 | V | A | 0.0000 | |
| 244 | A | A | 0.0000 | |
| 245 | A | A | 0.0000 | |
| 246 | I | A | 0.0000 | |
| 247 | L | A | 0.0000 | |
| 248 | P | A | -0.3655 | |
| 249 | D | A | 0.0000 | |
| 250 | T | A | 0.0000 | |
| 251 | S | A | -0.4841 | |
| 252 | I | A | -0.1685 | |
| 253 | P | A | -0.3267 | |
| 254 | L | A | -0.4063 | |
| 255 | N | A | -1.5880 | |
| 256 | L | A | 0.0000 | |
| 257 | E | A | -1.5094 | |
| 258 | D | A | -2.1495 | |
| 259 | L | A | 0.0000 | |
| 260 | F | A | 0.0000 | |
| 261 | T | A | -1.1069 | |
| 262 | L | A | -1.2499 | |
| 263 | D | A | -2.1111 | |
| 264 | E | A | -1.5677 | |
| 265 | W | A | 0.0000 | |
| 266 | H | A | -1.6753 | |
| 267 | R | A | -1.8208 | |
| 268 | Y | A | 0.0000 | |
| 269 | W | A | 0.0000 | |
| 270 | Q | A | 0.0000 | |
| 271 | T | A | 0.0000 | |
| 272 | Q | A | -0.4190 | |
| 273 | N | A | 0.0000 | |
| 274 | L | A | 0.0000 | |
| 275 | R | A | -0.6768 | |
| 276 | Q | A | 0.0000 | |
| 277 | Y | A | 0.0000 | |
| 278 | M | A | 0.0000 | |
| 279 | S | A | 0.0000 | |
| 280 | K | A | -0.5107 | |
| 281 | S | A | 0.0000 | |
| 282 | S | A | 0.0000 | |
| 283 | A | A | 0.0000 | |
| 284 | P | A | -0.6582 | |
| 285 | V | A | -0.3836 | |
| 286 | G | A | 0.0000 | |
| 287 | K | A | -1.3840 | |
| 288 | M | A | -0.8165 | |
| 289 | L | A | 0.0000 | |
| 290 | P | A | 0.0000 | |
| 291 | V | A | 0.0000 | |
| 292 | A | A | 0.0000 | |
| 293 | I | A | 0.0000 | |
| 294 | A | A | 0.0000 | |
| 295 | W | A | -0.4105 | |
| 296 | P | A | 0.0000 | |
| 297 | L | A | 0.0000 | |
| 298 | L | A | 0.0000 | |
| 299 | S | A | 0.0000 | |
| 300 | E | A | -0.9613 | |
| 301 | F | A | 0.0000 | |
| 302 | I | A | 0.0000 | |
| 303 | R | A | -2.3013 | |
| 304 | S | A | -1.6754 | |
| 305 | A | A | 0.0000 | |
| 306 | Q | A | -1.8111 | |
| 307 | E | A | -2.4412 | |
| 308 | V | A | -1.5044 | |
| 309 | I | A | -0.9102 | |
| 310 | S | A | -1.3067 | |
| 311 | G | A | -1.8952 | |
| 312 | K | A | -2.5867 | |
| 313 | S | A | -2.0053 | |
| 314 | D | A | -2.0883 | |
| 315 | Y | A | -1.1850 | |
| 316 | Q | A | -0.6475 | |
| 317 | A | A | 0.0000 | |
| 318 | N | A | 0.0000 | |
| 319 | F | A | 0.0000 | |
| 320 | R | A | 0.0000 | |
| 321 | F | A | 0.0000 | |
| 322 | A | A | 0.0000 | |
| 323 | H | A | 0.0000 | |
| 324 | A | A | 0.0000 | |
| 325 | E | A | -0.7029 | |
| 326 | T | A | 0.0000 | |
| 327 | V | A | 0.0000 | |
| 328 | I | A | 0.0000 | |
| 329 | P | A | 0.0000 | |
| 330 | F | A | 0.0000 | |
| 331 | V | A | 0.0000 | |
| 332 | S | A | 0.0000 | |
| 333 | L | A | 0.0000 | |
| 334 | M | A | 0.0000 | |
| 335 | G | A | 0.0000 | |
| 336 | I | A | 0.0000 | |
| 337 | E | A | -2.2659 | |
| 338 | K | A | -2.3505 | |
| 339 | T | A | 0.0000 | |
| 340 | D | A | -1.3316 | |
| 341 | V | A | -0.7298 | |
| 342 | Q | A | -1.1993 | |
| 343 | V | A | -0.3037 | |
| 344 | C | A | -0.4422 | |
| 345 | R | A | -2.0790 | |
| 346 | P | A | -1.4791 | |
| 347 | D | A | -1.9990 | |
| 348 | S | A | 0.0000 | |
| 349 | V | A | 0.0000 | |
| 350 | S | A | 0.6840 | |
| 351 | V | A | 2.0191 | |
| 352 | Y | A | 1.4950 | |
| 353 | W | A | 0.0000 | |
| 354 | K | A | -0.7981 | |
| 355 | D | A | 0.0000 | |
| 356 | Y | A | 0.0000 | |
| 357 | E | A | -2.0311 | |
| 358 | I | A | 0.0000 | |
| 359 | S | A | 0.0000 | |
| 360 | P | A | 0.0000 | |
| 361 | M | A | 0.0000 | |
| 362 | A | A | 0.0000 | |
| 363 | A | A | 0.0000 | |
| 364 | N | A | 0.0000 | |
| 365 | V | A | 0.0000 | |
| 366 | Q | A | 0.0000 | |
| 367 | W | A | 0.0000 | |
| 368 | L | A | 0.0000 | |
| 369 | F | A | 0.0000 | |
| 370 | Y | A | 0.0000 | |
| 371 | R | A | -3.1890 | |
| 372 | D | A | -3.3362 | |
| 373 | R | A | -3.8833 | |
| 374 | D | A | -4.1365 | |
| 375 | Q | A | -4.0051 | |
| 376 | R | A | -3.7326 | |
| 377 | I | A | -2.1418 | |
| 378 | W | A | -1.1556 | |
| 379 | V | A | 0.0000 | |
| 380 | K | A | 0.0741 | |
| 381 | I | A | 0.0000 | |
| 382 | L | A | -0.5926 | |
| 383 | L | A | -0.7536 | |
| 384 | N | A | 0.0000 | |
| 385 | E | A | -1.2478 | |
| 386 | E | A | -1.9498 | |
| 387 | A | A | -0.5996 | |
| 388 | A | A | 0.0000 | |
| 389 | A | A | -0.5270 | |
| 390 | L | A | 0.0000 | |
| 391 | P | A | -0.6750 | |
| 392 | I | A | -0.3277 | |
| 393 | S | A | 0.0126 | |
| 394 | T | A | 0.4886 | |
| 395 | A | A | 0.6823 | |
| 396 | C | A | 1.3577 | |
| 397 | F | A | 2.1322 | |
| 398 | P | A | 1.1524 | |
| 399 | Y | A | 1.0792 | |
| 400 | Y | A | 0.0000 | |
| 401 | S | A | -1.1724 | |
| 402 | W | A | 0.0000 | |
| 403 | E | A | -2.3901 | |
| 404 | K | A | -1.8733 | |
| 405 | T | A | 0.0000 | |
| 406 | R | A | -1.2699 | |
| 407 | I | A | -0.1954 | |
| 408 | F | A | 0.0000 | |
| 409 | F | A | 0.0000 | |
| 410 | N | A | -1.2844 | |
| 411 | Q | A | -1.8767 | |
| 412 | R | A | -1.3593 | |
| 413 | I | A | 0.0000 | |
| 414 | E | A | -2.9864 | |
| 415 | M | A | -1.8288 | |
| 416 | A | A | 0.0000 | |
| 417 | K | A | -2.2875 | |
| 418 | K | A | -2.0394 | |
| 419 | T | A | -1.0059 | |
| 420 | L | A | -0.6712 | |
| 421 | S | A | -0.3791 | |
| 422 | V | A | 0.8964 | |
| 423 | F | A | 0.1528 | |
| 424 | N | A | -0.8186 |
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 | -0.9377 | 4.9739 | View | CSV | PDB |
| 4.5 | -0.9861 | 4.974 | View | CSV | PDB |
| 5.0 | -1.0432 | 4.9741 | View | CSV | PDB |
| 5.5 | -1.0948 | 4.9747 | View | CSV | PDB |
| 6.0 | -1.1268 | 4.9761 | View | CSV | PDB |
| 6.5 | -1.1312 | 4.9794 | View | CSV | PDB |
| 7.0 | -1.1101 | 4.9849 | View | CSV | PDB |
| 7.5 | -1.0717 | 4.992 | View | CSV | PDB |
| 8.0 | -1.0235 | 5.0 | View | CSV | PDB |
| 8.5 | -0.9684 | 5.0081 | View | CSV | PDB |
| 9.0 | -0.9066 | 5.0161 | 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