| Chain sequence(s) |
A: MAENGDNEKMAALEAKICHQIEYYFGDFNLPRDKFLKEQIKLDEGWVPLEIMIKFNRLNRLTTDFNVIVEALSKSKAELMEISEDKTKIRRSPSKPLPEVTDEYKNDVKNRSVYIKGFPTDATLDDIKEWLEDKGQVLNIQMRRTLHKAFKGSIFVVFDSIESAKKFVETPGQKYKETDLLILFKDDYFAKKNEERKQNKVEAKLRAKQEQEAKQKLEEDAEMKSLEEKIGCLLKFSGDLDDQTCREDLHILFSNHGEIKWIDFVRGAKEGIILFKEKAKEALGKAKDANNGNLQLRNKEVTWEVLEGEVEKEALKKIIEDQQESLNKWKSKGRRFKGKGKGNKAAQPGSGKGKVQFQGKKTKFASDDEHDEHDENGATGPVKRAREETDKEEPASKQQKTENGAGDQHHHHHH
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. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:47)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/88b1c5adcf4a6e3/tmp/folded.pdb (00:11:47)
[INFO] Main: Simulation completed successfully. (00:14:08)
|
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 | -0.1831 | |
| 2 | A | A | -1.4302 | |
| 3 | E | A | -3.5821 | |
| 4 | N | A | -3.6842 | |
| 5 | G | A | -3.6268 | |
| 6 | D | A | -4.5729 | |
| 7 | N | A | -4.4338 | |
| 8 | E | A | -4.4200 | |
| 9 | K | A | -3.8666 | |
| 10 | M | A | -2.2702 | |
| 11 | A | A | -1.9938 | |
| 12 | A | A | -1.6312 | |
| 13 | L | A | -0.9128 | |
| 14 | E | A | -1.4866 | |
| 15 | A | A | -1.5366 | |
| 16 | K | A | -1.8164 | |
| 17 | I | A | 0.0000 | |
| 18 | C | A | 0.0000 | |
| 19 | H | A | -1.5094 | |
| 20 | Q | A | -0.9255 | |
| 21 | I | A | 0.0000 | |
| 22 | E | A | -0.7882 | |
| 23 | Y | A | 0.1937 | |
| 24 | Y | A | -0.2129 | |
| 25 | F | A | 0.0000 | |
| 26 | G | A | -0.2162 | |
| 27 | D | A | -0.8889 | |
| 28 | F | A | -0.1825 | |
| 29 | N | A | -0.8571 | |
| 30 | L | A | 0.0000 | |
| 31 | P | A | -1.1079 | |
| 32 | R | A | -2.5585 | |
| 33 | D | A | -1.9900 | |
| 34 | K | A | -2.2712 | |
| 35 | F | A | -1.1035 | |
| 36 | L | A | 0.0000 | |
| 37 | K | A | -1.8317 | |
| 38 | E | A | -1.9920 | |
| 39 | Q | A | -1.2570 | |
| 40 | I | A | -1.4799 | |
| 41 | K | A | -2.3005 | |
| 42 | L | A | -0.7679 | |
| 43 | D | A | -2.3377 | |
| 44 | E | A | -2.6378 | |
| 45 | G | A | -1.8822 | |
| 46 | W | A | -1.1855 | |
| 47 | V | A | 0.0000 | |
| 48 | P | A | -1.0251 | |
| 49 | L | A | 0.0000 | |
| 50 | E | A | -1.8522 | |
| 51 | I | A | -0.9627 | |
| 52 | M | A | 0.0000 | |
| 53 | I | A | -1.6811 | |
| 54 | K | A | -2.4341 | |
| 55 | F | A | 0.0000 | |
| 56 | N | A | -2.7395 | |
| 57 | R | A | -2.1101 | |
| 58 | L | A | 0.0000 | |
| 59 | N | A | -2.4588 | |
| 60 | R | A | -2.5172 | |
| 61 | L | A | -1.2592 | |
| 62 | T | A | -0.9745 | |
| 63 | T | A | -1.4606 | |
| 64 | D | A | -1.3981 | |
| 65 | F | A | -1.4028 | |
| 66 | N | A | -1.9823 | |
| 67 | V | A | -1.0180 | |
| 68 | I | A | 0.0000 | |
| 69 | V | A | 0.0000 | |
| 70 | E | A | -2.4752 | |
| 71 | A | A | 0.0000 | |
| 72 | L | A | 0.0000 | |
| 73 | S | A | -2.0540 | |
| 74 | K | A | -2.8963 | |
| 75 | S | A | -2.5912 | |
| 76 | K | A | -2.6978 | |
| 77 | A | A | -2.0002 | |
| 78 | E | A | -2.7612 | |
| 79 | L | A | -1.3891 | |
| 80 | M | A | -0.8630 | |
| 81 | E | A | -1.1284 | |
| 82 | I | A | -1.3177 | |
| 83 | S | A | -2.1354 | |
| 84 | E | A | -3.2404 | |
| 85 | D | A | -3.4921 | |
| 86 | K | A | -3.5015 | |
| 87 | T | A | -2.1659 | |
| 88 | K | A | -1.8189 | |
| 89 | I | A | 0.0000 | |
| 90 | R | A | -0.8705 | |
| 91 | R | A | -0.7704 | |
| 92 | S | A | 0.0000 | |
| 93 | P | A | -0.9626 | |
| 94 | S | A | -0.9229 | |
| 95 | K | A | -1.2843 | |
| 96 | P | A | -0.8663 | |
| 97 | L | A | -0.2619 | |
| 98 | P | A | -0.5557 | |
| 99 | E | A | -1.5332 | |
| 100 | V | A | -0.1309 | |
| 101 | T | A | -1.8561 | |
| 102 | D | A | -3.4850 | |
| 103 | E | A | -3.7787 | |
| 104 | Y | A | -2.8265 | |
| 105 | K | A | -3.7330 | |
| 106 | N | A | -4.0070 | |
| 107 | D | A | -3.2279 | |
| 108 | V | A | -2.2865 | |
| 109 | K | A | -2.5399 | |
| 110 | N | A | -2.5396 | |
| 111 | R | A | 0.0000 | |
| 112 | S | A | 0.0000 | |
| 113 | V | A | 0.0000 | |
| 114 | Y | A | 0.0000 | |
| 115 | I | A | 0.0000 | |
| 116 | K | A | -0.9460 | |
| 117 | G | A | -1.1314 | |
| 118 | F | A | 0.0000 | |
| 119 | P | A | -1.1103 | |
| 120 | T | A | -1.5599 | |
| 121 | D | A | -2.0777 | |
| 122 | A | A | 0.0000 | |
| 123 | T | A | -1.3450 | |
| 124 | L | A | -1.4843 | |
| 125 | D | A | -2.8363 | |
| 126 | D | A | -2.7012 | |
| 127 | I | A | 0.0000 | |
| 128 | K | A | -3.1513 | |
| 129 | E | A | -3.8308 | |
| 130 | W | A | -2.8628 | |
| 131 | L | A | 0.0000 | |
| 132 | E | A | -3.8327 | |
| 133 | D | A | -3.4501 | |
| 134 | K | A | -2.5773 | |
| 135 | G | A | -2.3986 | |
| 136 | Q | A | -1.9723 | |
| 137 | V | A | -0.9361 | |
| 138 | L | A | 0.2513 | |
| 139 | N | A | 0.0000 | |
| 140 | I | A | -0.0712 | |
| 141 | Q | A | -0.9579 | |
| 142 | M | A | -0.9521 | |
| 143 | R | A | -2.0252 | |
| 144 | R | A | -2.9158 | |
| 145 | T | A | -2.0646 | |
| 146 | L | A | -0.4501 | |
| 147 | H | A | -1.4006 | |
| 148 | K | A | -2.5159 | |
| 149 | A | A | -1.9937 | |
| 150 | F | A | 0.0000 | |
| 151 | K | A | -2.4592 | |
| 152 | G | A | 0.0000 | |
| 153 | S | A | 0.0000 | |
| 154 | I | A | 0.0000 | |
| 155 | F | A | -0.1962 | |
| 156 | V | A | 0.0000 | |
| 157 | V | A | 0.0000 | |
| 158 | F | A | 0.0000 | |
| 159 | D | A | -0.9763 | |
| 160 | S | A | -1.2710 | |
| 161 | I | A | -1.5763 | |
| 162 | E | A | -2.6633 | |
| 163 | S | A | -2.1500 | |
| 164 | A | A | 0.0000 | |
| 165 | K | A | -2.9434 | |
| 166 | K | A | -3.2987 | |
| 167 | F | A | 0.0000 | |
| 168 | V | A | -1.3968 | |
| 169 | E | A | -2.6246 | |
| 170 | T | A | -1.6747 | |
| 171 | P | A | -1.2945 | |
| 172 | G | A | -1.5443 | |
| 173 | Q | A | -2.0580 | |
| 174 | K | A | -3.4103 | |
| 175 | Y | A | 0.0000 | |
| 176 | K | A | -3.3238 | |
| 177 | E | A | -3.5237 | |
| 178 | T | A | -2.8302 | |
| 179 | D | A | -3.1787 | |
| 180 | L | A | -1.5970 | |
| 181 | L | A | 0.1115 | |
| 182 | I | A | -0.1249 | |
| 183 | L | A | -0.0927 | |
| 184 | F | A | -0.6385 | |
| 185 | K | A | -1.1413 | |
| 186 | D | A | -1.8036 | |
| 187 | D | A | -1.9011 | |
| 188 | Y | A | 0.0000 | |
| 189 | F | A | -1.4065 | |
| 190 | A | A | -2.1239 | |
| 191 | K | A | -3.3227 | |
| 192 | K | A | -3.0482 | |
| 193 | N | A | -3.4190 | |
| 194 | E | A | -4.8087 | |
| 195 | E | A | -4.8943 | |
| 196 | R | A | -4.5523 | |
| 197 | K | A | -4.8299 | |
| 198 | Q | A | -4.5405 | |
| 199 | N | A | -4.3692 | |
| 200 | K | A | -4.1597 | |
| 201 | V | A | -2.2926 | |
| 202 | E | A | -3.1401 | |
| 203 | A | A | -2.8776 | |
| 204 | K | A | -3.0230 | |
| 205 | L | A | -2.0755 | |
| 206 | R | A | -3.7625 | |
| 207 | A | A | -3.2365 | |
| 208 | K | A | -4.1432 | |
| 209 | Q | A | -4.4051 | |
| 210 | E | A | -4.9584 | |
| 211 | Q | A | -4.5112 | |
| 212 | E | A | -4.6743 | |
| 213 | A | A | -3.7005 | |
| 214 | K | A | -4.2605 | |
| 215 | Q | A | -4.3234 | |
| 216 | K | A | -4.3542 | |
| 217 | L | A | -2.4697 | |
| 218 | E | A | -4.1765 | |
| 219 | E | A | -4.5400 | |
| 220 | D | A | -4.0304 | |
| 221 | A | A | -3.2112 | |
| 222 | E | A | -3.7877 | |
| 223 | M | A | -2.7879 | |
| 224 | K | A | -3.9429 | |
| 225 | S | A | -2.8444 | |
| 226 | L | A | 0.0000 | |
| 227 | E | A | -3.3959 | |
| 228 | E | A | -3.6730 | |
| 229 | K | A | -2.5476 | |
| 230 | I | A | -1.6206 | |
| 231 | G | A | -2.0441 | |
| 232 | C | A | 0.0000 | |
| 233 | L | A | 0.0000 | |
| 234 | L | A | 0.0000 | |
| 235 | K | A | -1.3078 | |
| 236 | F | A | 0.0000 | |
| 237 | S | A | -2.2126 | |
| 238 | G | A | -2.4220 | |
| 239 | D | A | -3.3664 | |
| 240 | L | A | 0.0000 | |
| 241 | D | A | -3.5474 | |
| 242 | D | A | -3.7467 | |
| 243 | Q | A | -3.0175 | |
| 244 | T | A | 0.0000 | |
| 245 | C | A | -2.2280 | |
| 246 | R | A | -2.1669 | |
| 247 | E | A | -2.1253 | |
| 248 | D | A | -1.2451 | |
| 249 | L | A | 0.0000 | |
| 250 | H | A | -1.1157 | |
| 251 | I | A | 0.7704 | |
| 252 | L | A | 0.0658 | |
| 253 | F | A | 0.0000 | |
| 254 | S | A | -0.7264 | |
| 255 | N | A | -1.7225 | |
| 256 | H | A | -2.1381 | |
| 257 | G | A | -2.7979 | |
| 258 | E | A | -3.3210 | |
| 259 | I | A | -2.1551 | |
| 260 | K | A | -2.5184 | |
| 261 | W | A | -1.4886 | |
| 262 | I | A | 0.0000 | |
| 263 | D | A | -1.3296 | |
| 264 | F | A | 0.0000 | |
| 265 | V | A | 0.0094 | |
| 266 | R | A | -2.4067 | |
| 267 | G | A | -2.5249 | |
| 268 | A | A | -2.1358 | |
| 269 | K | A | -3.2099 | |
| 270 | E | A | -2.8481 | |
| 271 | G | A | 0.0000 | |
| 272 | I | A | -0.7897 | |
| 273 | I | A | 0.0000 | |
| 274 | L | A | 0.0000 | |
| 275 | F | A | 0.0000 | |
| 276 | K | A | -3.5653 | |
| 277 | E | A | -3.4376 | |
| 278 | K | A | -3.2288 | |
| 279 | A | A | 0.0000 | |
| 280 | K | A | -3.1983 | |
| 281 | E | A | -3.5750 | |
| 282 | A | A | 0.0000 | |
| 283 | L | A | -2.3410 | |
| 284 | G | A | -2.7681 | |
| 285 | K | A | -3.4962 | |
| 286 | A | A | 0.0000 | |
| 287 | K | A | -3.3355 | |
| 288 | D | A | -3.5577 | |
| 289 | A | A | -2.4577 | |
| 290 | N | A | -2.7673 | |
| 291 | N | A | -2.7973 | |
| 292 | G | A | -2.7711 | |
| 293 | N | A | -3.0367 | |
| 294 | L | A | 0.0000 | |
| 295 | Q | A | -2.7219 | |
| 296 | L | A | 0.0000 | |
| 297 | R | A | -2.6308 | |
| 298 | N | A | -2.8224 | |
| 299 | K | A | -3.0616 | |
| 300 | E | A | -3.3748 | |
| 301 | V | A | -2.5125 | |
| 302 | T | A | -1.4156 | |
| 303 | W | A | -1.3867 | |
| 304 | E | A | -2.1506 | |
| 305 | V | A | -1.6193 | |
| 306 | L | A | 0.0000 | |
| 307 | E | A | -2.2898 | |
| 308 | G | A | -2.1171 | |
| 309 | E | A | -2.4787 | |
| 310 | V | A | -0.7730 | |
| 311 | E | A | 0.0000 | |
| 312 | K | A | -3.1809 | |
| 313 | E | A | -3.1046 | |
| 314 | A | A | 0.0000 | |
| 315 | L | A | 0.0000 | |
| 316 | K | A | -3.1098 | |
| 317 | K | A | -3.9083 | |
| 318 | I | A | 0.0000 | |
| 319 | I | A | -2.3196 | |
| 320 | E | A | -3.9215 | |
| 321 | D | A | -3.8662 | |
| 322 | Q | A | -3.0290 | |
| 323 | Q | A | -3.3731 | |
| 324 | E | A | -3.8803 | |
| 325 | S | A | -2.4069 | |
| 326 | L | A | -1.7207 | |
| 327 | N | A | -2.9732 | |
| 328 | K | A | -2.7350 | |
| 329 | W | A | -1.3641 | |
| 330 | K | A | -2.4823 | |
| 331 | S | A | -2.4755 | |
| 332 | K | A | -3.1254 | |
| 333 | G | A | -2.5218 | |
| 334 | R | A | -3.3866 | |
| 335 | R | A | -3.4090 | |
| 336 | F | A | -1.4142 | |
| 337 | K | A | -3.1394 | |
| 338 | G | A | -2.9078 | |
| 339 | K | A | -3.1579 | |
| 340 | G | A | -2.6680 | |
| 341 | K | A | -3.5027 | |
| 342 | G | A | -2.8852 | |
| 343 | N | A | -2.9255 | |
| 344 | K | A | -2.8362 | |
| 345 | A | A | -1.5693 | |
| 346 | A | A | -1.3214 | |
| 347 | Q | A | -1.7486 | |
| 348 | P | A | -1.1649 | |
| 349 | G | A | -1.4482 | |
| 350 | S | A | -1.3886 | |
| 351 | G | A | -2.1385 | |
| 352 | K | A | -2.5252 | |
| 353 | G | A | -1.9225 | |
| 354 | K | A | -1.7186 | |
| 355 | V | A | 0.3623 | |
| 356 | Q | A | -0.4175 | |
| 357 | F | A | 0.6105 | |
| 358 | Q | A | -1.3461 | |
| 359 | G | A | -1.9588 | |
| 360 | K | A | -3.1065 | |
| 361 | K | A | -3.0999 | |
| 362 | T | A | -1.7607 | |
| 363 | K | A | -1.5601 | |
| 364 | F | A | 0.5557 | |
| 365 | A | A | -0.4326 | |
| 366 | S | A | -1.5816 | |
| 367 | D | A | -3.1874 | |
| 368 | D | A | -3.9633 | |
| 369 | E | A | -3.9643 | |
| 370 | H | A | -3.3197 | |
| 371 | D | A | -2.8931 | |
| 372 | E | A | -3.3156 | |
| 373 | H | A | -2.9858 | |
| 374 | D | A | -3.8268 | |
| 375 | E | A | -3.7710 | |
| 376 | N | A | -2.9408 | |
| 377 | G | A | -1.9910 | |
| 378 | A | A | -1.1914 | |
| 379 | T | A | -0.7784 | |
| 380 | G | A | -1.0135 | |
| 381 | P | A | -1.2408 | |
| 382 | V | A | -1.2470 | |
| 383 | K | A | -2.4625 | |
| 384 | R | A | -2.5039 | |
| 385 | A | A | -2.3716 | |
| 386 | R | A | -3.8177 | |
| 387 | E | A | -4.1446 | |
| 388 | E | A | -4.1575 | |
| 389 | T | A | -3.5505 | |
| 390 | D | A | -4.1910 | |
| 391 | K | A | -4.3605 | |
| 392 | E | A | -4.1277 | |
| 393 | E | A | -3.6098 | |
| 394 | P | A | -2.2391 | |
| 395 | A | A | -1.6327 | |
| 396 | S | A | -1.9073 | |
| 397 | K | A | -3.0279 | |
| 398 | Q | A | -3.1755 | |
| 399 | Q | A | -3.4521 | |
| 400 | K | A | -3.6632 | |
| 401 | T | A | -2.8196 | |
| 402 | E | A | -3.3146 | |
| 403 | N | A | -2.7062 | |
| 404 | G | A | -2.0443 | |
| 405 | A | A | -1.7769 | |
| 406 | G | A | -2.1059 | |
| 407 | D | A | -3.0594 | |
| 408 | Q | A | -3.0797 | |
| 409 | H | A | -3.0341 | |
| 410 | H | A | -2.9329 | |
| 411 | H | A | -2.7580 | |
| 412 | H | A | -2.6389 | |
| 413 | H | A | -2.3340 | |
| 414 | H | A | -1.8498 |
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 | -1.8502 | 2.6521 | View | CSV | PDB |
| 4.5 | -2.0007 | 2.6558 | View | CSV | PDB |
| 5.0 | -2.19 | 2.6666 | View | CSV | PDB |
| 5.5 | -2.3776 | 2.696 | View | CSV | PDB |
| 6.0 | -2.5172 | 2.7606 | View | CSV | PDB |
| 6.5 | -2.5764 | 2.8661 | View | CSV | PDB |
| 7.0 | -2.5545 | 2.9992 | View | CSV | PDB |
| 7.5 | -2.4767 | 3.1445 | View | CSV | PDB |
| 8.0 | -2.3686 | 3.2942 | View | CSV | PDB |
| 8.5 | -2.2417 | 3.4447 | View | CSV | PDB |
| 9.0 | -2.098 | 3.5937 | 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