| Chain sequence(s) |
A: MTLDLWQSAGLNIIAPPEGGKDTVVNINRINTNADGTIRVGGYKASLTTNAAHLHIGKGGINLSNQASGRSLLVENLTGNITVDGPLRVNNQVGGYALAGSNANFEFKAGTDTKNGTATFNNDISLGRFVNLKVDAHTANFKGIDTGNGGFNTLDFSGVTDKVNINKLITASTNVAIKNFNINELLVKTNGVSVGEYTHFSEDIGSQSRINTVRLETGTRSIFSGGVKFKSGEKLVIDEFYYSPWNYFDARNIKNVEITRKFASSTPENPWGTSKLMFNNLTLGQNAVMDYSQFSNLTIQGDFINNQGTINYLVRGGKVATLNVGNAAAMMFNNDIDSATGFYKPLIKINSAQDLIKNTEHVLLKAKIIGYGNVSTGTNGISNVNLEEQFKESGTAGEHHHHHH
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 (00:05:25)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/87ac7587b0a7c9a/tmp/folded.pdb (00:05:25)
[INFO] Main: Simulation completed successfully. (00:07:56)
|
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 | 0.1979 | |
| 2 | T | A | -0.5883 | |
| 3 | L | A | 0.0000 | |
| 4 | D | A | -1.7882 | |
| 5 | L | A | 0.0000 | |
| 6 | W | A | -0.3152 | |
| 7 | Q | A | 0.0000 | |
| 8 | S | A | -0.5738 | |
| 9 | A | A | -0.4375 | |
| 10 | G | A | -0.6187 | |
| 11 | L | A | 0.0728 | |
| 12 | N | A | -0.4277 | |
| 13 | I | A | 0.9190 | |
| 14 | I | A | 1.8329 | |
| 15 | A | A | 0.4077 | |
| 16 | P | A | -0.5625 | |
| 17 | P | A | -1.3714 | |
| 18 | E | A | -2.6641 | |
| 19 | G | A | -2.1887 | |
| 20 | G | A | -2.4490 | |
| 21 | K | A | -2.9445 | |
| 22 | D | A | -2.6510 | |
| 23 | T | A | -1.1335 | |
| 24 | V | A | 0.2331 | |
| 25 | V | A | 0.2762 | |
| 26 | N | A | -1.0065 | |
| 27 | I | A | 0.0000 | |
| 28 | N | A | -1.6360 | |
| 29 | R | A | -1.5357 | |
| 30 | I | A | 0.0000 | |
| 31 | N | A | -1.2987 | |
| 32 | T | A | 0.0000 | |
| 33 | N | A | -1.1802 | |
| 34 | A | A | -0.8826 | |
| 35 | D | A | -0.8975 | |
| 36 | G | A | -0.5874 | |
| 37 | T | A | 0.1188 | |
| 38 | I | A | 1.4009 | |
| 39 | R | A | 0.4131 | |
| 40 | V | A | 1.3281 | |
| 41 | G | A | 0.0508 | |
| 42 | G | A | 0.0000 | |
| 43 | Y | A | -0.4091 | |
| 44 | K | A | -1.3985 | |
| 45 | A | A | 0.0000 | |
| 46 | S | A | -0.5452 | |
| 47 | L | A | 0.0000 | |
| 48 | T | A | -0.0923 | |
| 49 | T | A | 0.0000 | |
| 50 | N | A | 0.0574 | |
| 51 | A | A | 0.0000 | |
| 52 | A | A | -1.0544 | |
| 53 | H | A | -0.7345 | |
| 54 | L | A | 0.0000 | |
| 55 | H | A | -0.9529 | |
| 56 | I | A | 0.0000 | |
| 57 | G | A | -1.7909 | |
| 58 | K | A | -2.3324 | |
| 59 | G | A | -1.3853 | |
| 60 | G | A | 0.0000 | |
| 61 | I | A | 0.0000 | |
| 62 | N | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | S | A | -1.1740 | |
| 65 | N | A | 0.0000 | |
| 66 | Q | A | -0.6233 | |
| 67 | A | A | 0.1899 | |
| 68 | S | A | 0.3852 | |
| 69 | G | A | 0.0000 | |
| 70 | R | A | 0.0000 | |
| 71 | S | A | -0.8125 | |
| 72 | L | A | 0.0000 | |
| 73 | L | A | -0.5594 | |
| 74 | V | A | 0.0000 | |
| 75 | E | A | -0.6587 | |
| 76 | N | A | 0.0000 | |
| 77 | L | A | -0.6169 | |
| 78 | T | A | -1.4500 | |
| 79 | G | A | 0.0000 | |
| 80 | N | A | -0.8576 | |
| 81 | I | A | 0.0000 | |
| 82 | T | A | -0.6979 | |
| 83 | V | A | 0.0000 | |
| 84 | D | A | -1.7098 | |
| 85 | G | A | 0.0000 | |
| 86 | P | A | -1.0175 | |
| 87 | L | A | 0.0000 | |
| 88 | R | A | -0.7984 | |
| 89 | V | A | 0.0000 | |
| 90 | N | A | -1.6996 | |
| 91 | N | A | -2.0461 | |
| 92 | Q | A | -1.3951 | |
| 93 | V | A | 0.2069 | |
| 94 | G | A | -0.4917 | |
| 95 | G | A | -0.6014 | |
| 96 | Y | A | 0.3012 | |
| 97 | A | A | 0.0000 | |
| 98 | L | A | 1.2969 | |
| 99 | A | A | 0.7166 | |
| 100 | G | A | 0.0479 | |
| 101 | S | A | 0.4104 | |
| 102 | N | A | -0.1079 | |
| 103 | A | A | 0.0000 | |
| 104 | N | A | -0.7096 | |
| 105 | F | A | 0.0000 | |
| 106 | E | A | -0.9768 | |
| 107 | F | A | 0.0000 | |
| 108 | K | A | -1.3988 | |
| 109 | A | A | 0.0000 | |
| 110 | G | A | 0.0000 | |
| 111 | T | A | -1.9067 | |
| 112 | D | A | -2.4842 | |
| 113 | T | A | -2.1373 | |
| 114 | K | A | -3.1243 | |
| 115 | N | A | -2.7004 | |
| 116 | G | A | 0.0000 | |
| 117 | T | A | -1.1809 | |
| 118 | A | A | 0.0000 | |
| 119 | T | A | -0.7043 | |
| 120 | F | A | 0.0000 | |
| 121 | N | A | -1.8963 | |
| 122 | N | A | -2.1378 | |
| 123 | D | A | -2.6399 | |
| 124 | I | A | 0.0000 | |
| 125 | S | A | -0.8068 | |
| 126 | L | A | 0.0000 | |
| 127 | G | A | 0.0000 | |
| 128 | R | A | -0.2909 | |
| 129 | F | A | 0.6603 | |
| 130 | V | A | 0.0000 | |
| 131 | N | A | -0.4073 | |
| 132 | L | A | 0.0000 | |
| 133 | K | A | -1.1578 | |
| 134 | V | A | 0.0000 | |
| 135 | D | A | -1.4581 | |
| 136 | A | A | 0.0000 | |
| 137 | H | A | -1.9022 | |
| 138 | T | A | -1.3284 | |
| 139 | A | A | 0.0000 | |
| 140 | N | A | -1.0383 | |
| 141 | F | A | 0.0000 | |
| 142 | K | A | -2.7258 | |
| 143 | G | A | 0.0000 | |
| 144 | I | A | 0.0000 | |
| 145 | D | A | -1.4071 | |
| 146 | T | A | 0.0000 | |
| 147 | G | A | -1.1716 | |
| 148 | N | A | -1.7264 | |
| 149 | G | A | -0.8345 | |
| 150 | G | A | 0.0000 | |
| 151 | F | A | 1.4548 | |
| 152 | N | A | 0.0000 | |
| 153 | T | A | 0.0078 | |
| 154 | L | A | 0.0000 | |
| 155 | D | A | -0.8675 | |
| 156 | F | A | 0.0000 | |
| 157 | S | A | -0.9541 | |
| 158 | G | A | -0.9775 | |
| 159 | V | A | 0.0000 | |
| 160 | T | A | -1.4516 | |
| 161 | D | A | -1.6887 | |
| 162 | K | A | -1.5120 | |
| 163 | V | A | 0.0000 | |
| 164 | N | A | -1.4135 | |
| 165 | I | A | 0.0000 | |
| 166 | N | A | -2.6550 | |
| 167 | K | A | -2.3645 | |
| 168 | L | A | 0.0000 | |
| 169 | I | A | 0.0000 | |
| 170 | T | A | 0.0000 | |
| 171 | A | A | 0.0000 | |
| 172 | S | A | 0.0000 | |
| 173 | T | A | 0.0000 | |
| 174 | N | A | -0.2893 | |
| 175 | V | A | 0.0000 | |
| 176 | A | A | -1.0704 | |
| 177 | I | A | 0.0000 | |
| 178 | K | A | -1.8787 | |
| 179 | N | A | -1.9620 | |
| 180 | F | A | 0.0000 | |
| 181 | N | A | -1.6296 | |
| 182 | I | A | 0.0000 | |
| 183 | N | A | -2.1325 | |
| 184 | E | A | -2.0104 | |
| 185 | L | A | 0.0000 | |
| 186 | L | A | -0.8641 | |
| 187 | V | A | 0.0000 | |
| 188 | K | A | -1.1410 | |
| 189 | T | A | -0.2121 | |
| 190 | N | A | 0.1050 | |
| 191 | G | A | 0.4743 | |
| 192 | V | A | 1.8343 | |
| 193 | S | A | 1.4669 | |
| 194 | V | A | 1.9656 | |
| 195 | G | A | 0.5523 | |
| 196 | E | A | 0.5991 | |
| 197 | Y | A | 0.2939 | |
| 198 | T | A | 0.0000 | |
| 199 | H | A | -0.9313 | |
| 200 | F | A | 0.0000 | |
| 201 | S | A | -1.5903 | |
| 202 | E | A | -2.0761 | |
| 203 | D | A | -2.7083 | |
| 204 | I | A | 0.0000 | |
| 205 | G | A | -2.0153 | |
| 206 | S | A | -2.1836 | |
| 207 | Q | A | -2.0979 | |
| 208 | S | A | 0.0000 | |
| 209 | R | A | -1.5606 | |
| 210 | I | A | 0.0000 | |
| 211 | N | A | -1.4708 | |
| 212 | T | A | 0.0000 | |
| 213 | V | A | 0.0000 | |
| 214 | R | A | -1.3840 | |
| 215 | L | A | 0.0000 | |
| 216 | E | A | -1.3219 | |
| 217 | T | A | -0.9336 | |
| 218 | G | A | 0.0000 | |
| 219 | T | A | -0.5053 | |
| 220 | R | A | -1.4928 | |
| 221 | S | A | -0.6666 | |
| 222 | I | A | 0.7274 | |
| 223 | F | A | 0.7852 | |
| 224 | S | A | 0.0000 | |
| 225 | G | A | 0.0000 | |
| 226 | G | A | 0.0000 | |
| 227 | V | A | 0.0000 | |
| 228 | K | A | -1.3953 | |
| 229 | F | A | 0.0000 | |
| 230 | K | A | -2.8906 | |
| 231 | S | A | -2.9001 | |
| 232 | G | A | 0.0000 | |
| 233 | E | A | -2.9268 | |
| 234 | K | A | -2.4343 | |
| 235 | L | A | 0.0000 | |
| 236 | V | A | -0.7468 | |
| 237 | I | A | 0.0000 | |
| 238 | D | A | 0.0000 | |
| 239 | E | A | -1.3234 | |
| 240 | F | A | 0.0000 | |
| 241 | Y | A | 0.0000 | |
| 242 | Y | A | 0.0000 | |
| 243 | S | A | 0.0000 | |
| 244 | P | A | 0.0000 | |
| 245 | W | A | -0.2645 | |
| 246 | N | A | 0.0000 | |
| 247 | Y | A | -0.2962 | |
| 248 | F | A | 0.0000 | |
| 249 | D | A | 0.0000 | |
| 250 | A | A | 0.0000 | |
| 251 | R | A | -2.7251 | |
| 252 | N | A | -3.2867 | |
| 253 | I | A | 0.0000 | |
| 254 | K | A | -3.1164 | |
| 255 | N | A | -2.2695 | |
| 256 | V | A | 0.0000 | |
| 257 | E | A | -0.7571 | |
| 258 | I | A | 0.0000 | |
| 259 | T | A | -1.6701 | |
| 260 | R | A | -2.6929 | |
| 261 | K | A | -1.6911 | |
| 262 | F | A | 0.0000 | |
| 263 | A | A | 0.0000 | |
| 264 | S | A | 0.0000 | |
| 265 | S | A | -0.8876 | |
| 266 | T | A | -1.0939 | |
| 267 | P | A | -1.6139 | |
| 268 | E | A | -2.5373 | |
| 269 | N | A | -2.0985 | |
| 270 | P | A | -0.9208 | |
| 271 | W | A | -0.0001 | |
| 272 | G | A | -0.2609 | |
| 273 | T | A | -0.4707 | |
| 274 | S | A | 0.0000 | |
| 275 | K | A | -0.9193 | |
| 276 | L | A | 0.0000 | |
| 277 | M | A | -1.0442 | |
| 278 | F | A | 0.0000 | |
| 279 | N | A | -2.3346 | |
| 280 | N | A | -1.8516 | |
| 281 | L | A | 0.0000 | |
| 282 | T | A | -0.3924 | |
| 283 | L | A | 0.0000 | |
| 284 | G | A | 0.0000 | |
| 285 | Q | A | -2.2316 | |
| 286 | N | A | -2.4363 | |
| 287 | A | A | 0.0000 | |
| 288 | V | A | -0.9392 | |
| 289 | M | A | 0.0000 | |
| 290 | D | A | -0.6294 | |
| 291 | Y | A | 0.0000 | |
| 292 | S | A | 0.0000 | |
| 293 | Q | A | -0.8317 | |
| 294 | F | A | -0.4384 | |
| 295 | S | A | 0.0000 | |
| 296 | N | A | -1.6338 | |
| 297 | L | A | 0.0000 | |
| 298 | T | A | -1.1818 | |
| 299 | I | A | 0.0000 | |
| 300 | Q | A | -2.0821 | |
| 301 | G | A | -1.7659 | |
| 302 | D | A | -1.1108 | |
| 303 | F | A | 0.0000 | |
| 304 | I | A | 0.1611 | |
| 305 | N | A | 0.0000 | |
| 306 | N | A | -0.6521 | |
| 307 | Q | A | -1.1415 | |
| 308 | G | A | 0.0000 | |
| 309 | T | A | 0.0000 | |
| 310 | I | A | 0.0000 | |
| 311 | N | A | -0.5308 | |
| 312 | Y | A | 0.0000 | |
| 313 | L | A | -0.5494 | |
| 314 | V | A | 0.0000 | |
| 315 | R | A | -1.7104 | |
| 316 | G | A | -1.2757 | |
| 317 | G | A | -1.5092 | |
| 318 | K | A | -1.6039 | |
| 319 | V | A | -0.3338 | |
| 320 | A | A | -0.3717 | |
| 321 | T | A | -0.3877 | |
| 322 | L | A | 0.0000 | |
| 323 | N | A | -1.8401 | |
| 324 | V | A | 0.0000 | |
| 325 | G | A | -1.9542 | |
| 326 | N | A | -1.4685 | |
| 327 | A | A | -0.3178 | |
| 328 | A | A | 0.0000 | |
| 329 | A | A | 0.6196 | |
| 330 | M | A | 0.0000 | |
| 331 | M | A | 0.3861 | |
| 332 | F | A | 0.0000 | |
| 333 | N | A | -0.4903 | |
| 334 | N | A | -0.6887 | |
| 335 | D | A | -1.1377 | |
| 336 | I | A | 0.8900 | |
| 337 | D | A | 0.0905 | |
| 338 | S | A | -0.0626 | |
| 339 | A | A | 0.0940 | |
| 340 | T | A | 0.4111 | |
| 341 | G | A | 0.5194 | |
| 342 | F | A | 1.5728 | |
| 343 | Y | A | 0.4419 | |
| 344 | K | A | -0.7357 | |
| 345 | P | A | -0.7270 | |
| 346 | L | A | 0.0000 | |
| 347 | I | A | 0.0000 | |
| 348 | K | A | -1.1516 | |
| 349 | I | A | 0.0000 | |
| 350 | N | A | -1.9932 | |
| 351 | S | A | -2.1898 | |
| 352 | A | A | -2.0529 | |
| 353 | Q | A | -2.7745 | |
| 354 | D | A | -2.7004 | |
| 355 | L | A | -1.8786 | |
| 356 | I | A | -1.1065 | |
| 357 | K | A | -2.5446 | |
| 358 | N | A | -2.2718 | |
| 359 | T | A | -1.8308 | |
| 360 | E | A | -2.1020 | |
| 361 | H | A | -0.8118 | |
| 362 | V | A | 0.2136 | |
| 363 | L | A | 0.1461 | |
| 364 | L | A | -0.2183 | |
| 365 | K | A | -1.4791 | |
| 366 | A | A | -1.1526 | |
| 367 | K | A | -1.2111 | |
| 368 | I | A | 1.1576 | |
| 369 | I | A | 1.2274 | |
| 370 | G | A | 0.6817 | |
| 371 | Y | A | -0.0568 | |
| 372 | G | A | 0.0630 | |
| 373 | N | A | 0.4173 | |
| 374 | V | A | 1.2063 | |
| 375 | S | A | -0.0371 | |
| 376 | T | A | 0.0653 | |
| 377 | G | A | -0.3889 | |
| 378 | T | A | -0.6889 | |
| 379 | N | A | -1.2642 | |
| 380 | G | A | -0.4710 | |
| 381 | I | A | 1.0003 | |
| 382 | S | A | -0.0512 | |
| 383 | N | A | -0.7798 | |
| 384 | V | A | -0.4980 | |
| 385 | N | A | -1.6469 | |
| 386 | L | A | -1.7827 | |
| 387 | E | A | -3.1761 | |
| 388 | E | A | -3.5954 | |
| 389 | Q | A | -2.5874 | |
| 390 | F | A | -2.3123 | |
| 391 | K | A | -3.4868 | |
| 392 | E | A | -2.9790 | |
| 393 | S | A | 0.0000 | |
| 394 | G | A | 0.0000 | |
| 395 | T | A | -1.2909 | |
| 396 | A | A | -1.3178 | |
| 397 | G | A | -2.2186 | |
| 398 | E | A | -3.3179 | |
| 399 | H | A | -3.2258 | |
| 400 | H | A | -3.2025 | |
| 401 | H | A | -2.9579 | |
| 402 | H | A | -2.7083 | |
| 403 | H | A | -2.4257 | |
| 404 | H | A | -1.9367 |
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 | -0.5623 | 4.8351 | View | CSV | PDB |
| 4.5 | -0.6047 | 4.7396 | View | CSV | PDB |
| 5.0 | -0.6566 | 4.6146 | View | CSV | PDB |
| 5.5 | -0.7061 | 4.4795 | View | CSV | PDB |
| 6.0 | -0.7397 | 4.3511 | View | CSV | PDB |
| 6.5 | -0.7489 | 4.2362 | View | CSV | PDB |
| 7.0 | -0.7369 | 4.1389 | View | CSV | PDB |
| 7.5 | -0.7126 | 4.0616 | View | CSV | PDB |
| 8.0 | -0.682 | 4.0005 | View | CSV | PDB |
| 8.5 | -0.6463 | 3.9536 | View | CSV | PDB |
| 9.0 | -0.6045 | 3.9252 | 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