| Chain sequence(s) | MDAENTKLKAFLFPWLAYGHISPFLELAKKLSDRGFVIDLCSTPINLSFIQKRIPESYSSSIQLVELHLPEFPQLPPHNHTTNGLPLHLNSTLQKALKLAKPNLITILKSRKPDFVIYDVIQLWTYGVASSLNIPSAQFFTSSAAMCSYFVHLYKNCDAEYPFPALHLRDYELERARKLIQRNEKKDEPEEENIMPKDGIMLISTSREMEGKYMEYLSEIIESRIFPIGTLVQDPVASGEGSMKIMQWLDNKNELSTVFVSFGSEYFLTKEEREEIAYGLELSQLNFIWVIRFPKGENQNLEEALPQGFLERVGDRGMVVEGWAPQAKILTHSSIGGFVSHCGWNSISESIEFGVPIIAIPMQLDQPMNAKLLIEIGVALGDVRNDNGALHREEIARVMKDVTSGESSKQLRSKVRNLGKNLKSKSVEDMDAAVEELKQLVKKSKIKNGSF input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max 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 (00:10:51)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5860f86d4a6d17/tmp/folded.pdb (00:10:51)
[INFO] Main: Simulation completed successfully. (00:19:11)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | -0.0746 | |
| 2 | D | A | -1.9884 | |
| 3 | A | A | -1.8009 | |
| 4 | E | A | -3.0410 | |
| 5 | N | A | -2.8837 | |
| 6 | T | A | -2.0303 | |
| 7 | K | A | -2.3571 | |
| 8 | L | A | -1.3152 | |
| 9 | K | A | -1.1871 | |
| 10 | A | A | 0.0000 | |
| 11 | F | A | 0.0000 | |
| 12 | L | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | Y | A | -0.2000 | |
| 19 | G | A | -0.4878 | |
| 20 | H | A | -0.0591 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.1440 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | E | A | 0.0000 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.8093 | |
| 30 | K | A | -1.0128 | |
| 31 | L | A | 0.0000 | |
| 32 | S | A | -1.3616 | |
| 33 | D | A | -2.1654 | |
| 34 | R | A | -1.7778 | |
| 35 | G | A | -1.5193 | |
| 36 | F | A | 0.0000 | |
| 37 | V | A | -0.7015 | |
| 38 | I | A | 0.0000 | |
| 39 | D | A | 0.0000 | |
| 40 | L | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | T | A | 0.0000 | |
| 44 | P | A | -0.5642 | |
| 45 | I | A | 0.0452 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | S | A | -0.4817 | |
| 49 | F | A | -0.3543 | |
| 50 | I | A | 0.0000 | |
| 51 | Q | A | -2.1049 | |
| 52 | K | A | -2.6056 | |
| 53 | R | A | -1.8280 | |
| 54 | I | A | -1.5047 | |
| 55 | P | A | -1.5509 | |
| 56 | E | A | -2.2102 | |
| 57 | S | A | -1.1185 | |
| 58 | Y | A | -0.9988 | |
| 59 | S | A | -1.1472 | |
| 60 | S | A | -0.6836 | |
| 61 | S | A | -0.9169 | |
| 62 | I | A | 0.0000 | |
| 63 | Q | A | -0.9151 | |
| 64 | L | A | -0.7252 | |
| 65 | V | A | 0.0000 | |
| 66 | E | A | -1.8018 | |
| 67 | L | A | 0.0000 | |
| 68 | H | A | -1.7614 | |
| 69 | L | A | 0.0000 | |
| 70 | P | A | -1.2336 | |
| 71 | E | A | -2.0600 | |
| 72 | F | A | -0.9279 | |
| 73 | P | A | -0.9868 | |
| 74 | Q | A | -1.3449 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -1.3117 | |
| 77 | P | A | -1.2437 | |
| 78 | H | A | -1.1029 | |
| 79 | N | A | -1.0989 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | 0.0000 | |
| 83 | N | A | -0.8682 | |
| 84 | G | A | -0.9471 | |
| 85 | L | A | 0.0000 | |
| 86 | P | A | -0.2496 | |
| 87 | L | A | 0.7488 | |
| 88 | H | A | -0.3553 | |
| 89 | L | A | -0.4900 | |
| 90 | N | A | -0.4884 | |
| 91 | S | A | -1.1993 | |
| 92 | T | A | -0.9192 | |
| 93 | L | A | 0.0000 | |
| 94 | Q | A | -1.0222 | |
| 95 | K | A | -1.7279 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | K | A | -0.9294 | |
| 99 | L | A | -0.2725 | |
| 100 | A | A | 0.0000 | |
| 101 | K | A | -0.5710 | |
| 102 | P | A | -0.5457 | |
| 103 | N | A | -1.2042 | |
| 104 | L | A | 0.0000 | |
| 105 | I | A | -0.4625 | |
| 106 | T | A | -0.8180 | |
| 107 | I | A | -1.1413 | |
| 108 | L | A | 0.0000 | |
| 109 | K | A | -2.3375 | |
| 110 | S | A | -1.6996 | |
| 111 | R | A | -2.0199 | |
| 112 | K | A | -2.6872 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.7303 | |
| 115 | F | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | V | A | 0.9592 | |
| 121 | I | A | 1.4229 | |
| 122 | Q | A | 0.0000 | |
| 123 | L | A | 0.5171 | |
| 124 | W | A | -0.2157 | |
| 125 | T | A | 0.0000 | |
| 126 | Y | A | 0.4090 | |
| 127 | G | A | -0.4801 | |
| 128 | V | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | S | A | -0.5494 | |
| 131 | S | A | -0.4526 | |
| 132 | L | A | -0.7991 | |
| 133 | N | A | -1.6675 | |
| 134 | I | A | -1.0817 | |
| 135 | P | A | -0.6681 | |
| 136 | S | A | -0.1160 | |
| 137 | A | A | 0.0000 | |
| 138 | Q | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.4725 | |
| 141 | T | A | 0.0000 | |
| 142 | S | A | -0.0830 | |
| 143 | S | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | M | A | 0.2610 | |
| 147 | C | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | Y | A | 0.0000 | |
| 150 | F | A | 0.4973 | |
| 151 | V | A | 0.4292 | |
| 152 | H | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | Y | A | 0.1864 | |
| 155 | K | A | -1.1841 | |
| 156 | N | A | -1.4339 | |
| 157 | C | A | -0.8498 | |
| 158 | D | A | -2.1062 | |
| 159 | A | A | -1.9235 | |
| 160 | E | A | -2.3408 | |
| 161 | Y | A | 0.0000 | |
| 162 | P | A | -0.6871 | |
| 163 | F | A | -0.4715 | |
| 164 | P | A | -0.7229 | |
| 165 | A | A | -0.4270 | |
| 166 | L | A | 0.0000 | |
| 167 | H | A | -1.5128 | |
| 168 | L | A | 0.0000 | |
| 169 | R | A | -2.3452 | |
| 170 | D | A | -2.9479 | |
| 171 | Y | A | -2.1311 | |
| 172 | E | A | 0.0000 | |
| 173 | L | A | -1.7136 | |
| 174 | E | A | -2.8456 | |
| 175 | R | A | -2.1445 | |
| 176 | A | A | 0.0000 | |
| 177 | R | A | -1.7041 | |
| 178 | K | A | -2.8457 | |
| 179 | L | A | -1.7852 | |
| 180 | I | A | -1.9337 | |
| 181 | Q | A | -3.5335 | |
| 182 | R | A | -4.2787 | |
| 183 | N | A | -4.3359 | |
| 184 | E | A | -4.9600 | |
| 185 | K | A | -4.6961 | |
| 186 | K | A | -4.2553 | |
| 187 | D | A | -3.7704 | |
| 188 | E | A | -3.9042 | |
| 189 | P | A | -2.7191 | |
| 190 | E | A | -3.5152 | |
| 191 | E | A | -2.8308 | |
| 192 | E | A | -1.9646 | |
| 193 | N | A | -1.6303 | |
| 194 | I | A | 0.2209 | |
| 195 | M | A | -0.1760 | |
| 196 | P | A | -1.0632 | |
| 197 | K | A | -3.0537 | |
| 198 | D | A | -3.5255 | |
| 199 | G | A | -2.1412 | |
| 200 | I | A | -1.2641 | |
| 201 | M | A | 0.0000 | |
| 202 | L | A | 0.0000 | |
| 203 | I | A | 0.0000 | |
| 204 | S | A | 0.0000 | |
| 205 | T | A | 0.0000 | |
| 206 | S | A | 0.0000 | |
| 207 | R | A | -2.0283 | |
| 208 | E | A | -2.0117 | |
| 209 | M | A | 0.0000 | |
| 210 | E | A | 0.0000 | |
| 211 | G | A | -1.8043 | |
| 212 | K | A | -1.9389 | |
| 213 | Y | A | 0.0000 | |
| 214 | M | A | 0.0000 | |
| 215 | E | A | -2.8698 | |
| 216 | Y | A | -1.7532 | |
| 217 | L | A | 0.0000 | |
| 218 | S | A | -2.7572 | |
| 219 | E | A | -2.9946 | |
| 220 | I | A | -1.7196 | |
| 221 | I | A | 0.0000 | |
| 222 | E | A | -3.7354 | |
| 223 | S | A | 0.0000 | |
| 224 | R | A | -3.2551 | |
| 225 | I | A | -1.4290 | |
| 226 | F | A | -0.2930 | |
| 227 | P | A | 0.0000 | |
| 228 | I | A | 0.0000 | |
| 229 | G | A | 0.0000 | |
| 230 | T | A | 0.0000 | |
| 231 | L | A | 0.0000 | |
| 232 | V | A | -0.4602 | |
| 233 | Q | A | -0.9144 | |
| 234 | D | A | -1.5005 | |
| 235 | P | A | -0.3087 | |
| 236 | V | A | 0.9417 | |
| 237 | A | A | 0.2684 | |
| 238 | S | A | -0.2984 | |
| 239 | G | A | -1.5450 | |
| 240 | E | A | -2.3540 | |
| 241 | G | A | -1.5499 | |
| 242 | S | A | 0.0000 | |
| 243 | M | A | -0.8624 | |
| 244 | K | A | -2.2858 | |
| 245 | I | A | 0.0000 | |
| 246 | M | A | -1.2572 | |
| 247 | Q | A | -2.0940 | |
| 248 | W | A | 0.0000 | |
| 249 | L | A | 0.0000 | |
| 250 | D | A | -3.4098 | |
| 251 | N | A | -2.9079 | |
| 252 | K | A | -2.6211 | |
| 253 | N | A | -2.8334 | |
| 254 | E | A | -2.8045 | |
| 255 | L | A | -1.0534 | |
| 256 | S | A | -1.2392 | |
| 257 | T | A | 0.0000 | |
| 258 | V | A | 0.0000 | |
| 259 | F | A | 0.0000 | |
| 260 | V | A | 0.0000 | |
| 261 | S | A | 0.0000 | |
| 262 | F | A | 0.0000 | |
| 263 | G | A | -0.4799 | |
| 264 | S | A | -0.6745 | |
| 265 | E | A | -1.2051 | |
| 266 | Y | A | -0.2353 | |
| 267 | F | A | -0.0501 | |
| 268 | L | A | 0.0000 | |
| 269 | T | A | -1.4478 | |
| 270 | K | A | -2.8279 | |
| 271 | E | A | -3.0641 | |
| 272 | E | A | -2.0021 | |
| 273 | R | A | 0.0000 | |
| 274 | E | A | -2.1643 | |
| 275 | E | A | -1.9545 | |
| 276 | I | A | 0.0000 | |
| 277 | A | A | 0.0000 | |
| 278 | Y | A | -0.4004 | |
| 279 | G | A | 0.0000 | |
| 280 | L | A | 0.0000 | |
| 281 | E | A | -0.4527 | |
| 282 | L | A | -0.4835 | |
| 283 | S | A | 0.0000 | |
| 284 | Q | A | -1.1957 | |
| 285 | L | A | -0.6698 | |
| 286 | N | A | -1.0506 | |
| 287 | F | A | 0.0000 | |
| 288 | I | A | 0.0000 | |
| 289 | W | A | 0.0000 | |
| 290 | V | A | 0.0000 | |
| 291 | I | A | 0.0000 | |
| 292 | R | A | -0.9093 | |
| 293 | F | A | -1.4483 | |
| 294 | P | A | -1.7546 | |
| 295 | K | A | -2.6409 | |
| 296 | G | A | -2.3845 | |
| 297 | E | A | -3.0258 | |
| 298 | N | A | -2.7957 | |
| 299 | Q | A | -2.6928 | |
| 300 | N | A | -2.6030 | |
| 301 | L | A | -2.1338 | |
| 302 | E | A | -3.1133 | |
| 303 | E | A | -3.2693 | |
| 304 | A | A | 0.0000 | |
| 305 | L | A | 0.0000 | |
| 306 | P | A | 0.0000 | |
| 307 | Q | A | -2.3818 | |
| 308 | G | A | -2.0658 | |
| 309 | F | A | 0.0000 | |
| 310 | L | A | -1.6855 | |
| 311 | E | A | -2.7704 | |
| 312 | R | A | -2.5798 | |
| 313 | V | A | 0.0000 | |
| 314 | G | A | -2.2135 | |
| 315 | D | A | -2.4898 | |
| 316 | R | A | -1.7520 | |
| 317 | G | A | -1.2092 | |
| 318 | M | A | -0.3483 | |
| 319 | V | A | 0.0909 | |
| 320 | V | A | -0.3826 | |
| 321 | E | A | -1.4520 | |
| 322 | G | A | -0.5658 | |
| 323 | W | A | 0.4289 | |
| 324 | A | A | 0.0000 | |
| 325 | P | A | 0.0000 | |
| 326 | Q | A | -0.0500 | |
| 327 | A | A | -0.4198 | |
| 328 | K | A | -0.3737 | |
| 329 | I | A | 0.0000 | |
| 330 | L | A | 0.0000 | |
| 331 | T | A | -0.2943 | |
| 332 | H | A | -0.7692 | |
| 333 | S | A | -1.3025 | |
| 334 | S | A | 0.0000 | |
| 335 | I | A | 0.0000 | |
| 336 | G | A | 0.0000 | |
| 337 | G | A | 0.0000 | |
| 338 | F | A | 0.0000 | |
| 339 | V | A | 0.0000 | |
| 340 | S | A | 0.0000 | |
| 341 | H | A | -0.1881 | |
| 342 | C | A | 0.0000 | |
| 343 | G | A | -0.1549 | |
| 344 | W | A | 0.0000 | |
| 345 | N | A | -0.4005 | |
| 346 | S | A | 0.0000 | |
| 347 | I | A | 0.0000 | |
| 348 | S | A | 0.0000 | |
| 349 | E | A | -0.5492 | |
| 350 | S | A | 0.0000 | |
| 351 | I | A | 0.0000 | |
| 352 | E | A | -1.1359 | |
| 353 | F | A | -0.3694 | |
| 354 | G | A | 0.0000 | |
| 355 | V | A | 0.0000 | |
| 356 | P | A | 0.0000 | |
| 357 | I | A | 0.0000 | |
| 358 | I | A | 0.0000 | |
| 359 | A | A | 0.0000 | |
| 360 | I | A | 0.0000 | |
| 361 | P | A | 0.0000 | |
| 362 | M | A | 0.0000 | |
| 363 | Q | A | 0.0523 | |
| 364 | L | A | 0.9568 | |
| 365 | D | A | 0.3336 | |
| 366 | Q | A | 0.0000 | |
| 367 | P | A | -0.0914 | |
| 368 | M | A | 0.0000 | |
| 369 | N | A | 0.0000 | |
| 370 | A | A | 0.0000 | |
| 371 | K | A | -0.2676 | |
| 372 | L | A | 0.0000 | |
| 373 | L | A | 0.0000 | |
| 374 | I | A | 0.4569 | |
| 375 | E | A | -0.2611 | |
| 376 | I | A | -0.1264 | |
| 377 | G | A | -0.1831 | |
| 378 | V | A | 0.0000 | |
| 379 | A | A | 0.0000 | |
| 380 | L | A | 0.1469 | |
| 381 | G | A | -0.0379 | |
| 382 | D | A | -0.3160 | |
| 383 | V | A | 0.0000 | |
| 384 | R | A | 0.0000 | |
| 385 | N | A | -1.9444 | |
| 386 | D | A | -2.9853 | |
| 387 | N | A | -2.5789 | |
| 388 | G | A | -1.6503 | |
| 389 | A | A | -1.2611 | |
| 390 | L | A | 0.0000 | |
| 391 | H | A | -1.6802 | |
| 392 | R | A | -2.0225 | |
| 393 | E | A | -2.7028 | |
| 394 | E | A | -2.3495 | |
| 395 | I | A | 0.0000 | |
| 396 | A | A | 0.0000 | |
| 397 | R | A | -2.6855 | |
| 398 | V | A | 0.0000 | |
| 399 | M | A | 0.0000 | |
| 400 | K | A | -2.1410 | |
| 401 | D | A | -2.0829 | |
| 402 | V | A | 0.0000 | |
| 403 | T | A | 0.0000 | |
| 404 | S | A | -1.4127 | |
| 405 | G | A | -2.1783 | |
| 406 | E | A | -2.7448 | |
| 407 | S | A | -2.1236 | |
| 408 | S | A | 0.0000 | |
| 409 | K | A | -2.9764 | |
| 410 | Q | A | -2.8400 | |
| 411 | L | A | 0.0000 | |
| 412 | R | A | -2.0267 | |
| 413 | S | A | -2.2834 | |
| 414 | K | A | -2.6010 | |
| 415 | V | A | 0.0000 | |
| 416 | R | A | -2.7418 | |
| 417 | N | A | -3.0400 | |
| 418 | L | A | -2.2442 | |
| 419 | G | A | 0.0000 | |
| 420 | K | A | -3.3216 | |
| 421 | N | A | -2.7367 | |
| 422 | L | A | 0.0000 | |
| 423 | K | A | -2.1053 | |
| 424 | S | A | -1.4409 | |
| 425 | K | A | -1.5553 | |
| 426 | S | A | -0.7994 | |
| 427 | V | A | 0.2562 | |
| 428 | E | A | -1.5223 | |
| 429 | D | A | 0.0000 | |
| 430 | M | A | 0.0000 | |
| 431 | D | A | -1.7344 | |
| 432 | A | A | -1.3702 | |
| 433 | A | A | 0.0000 | |
| 434 | V | A | 0.0000 | |
| 435 | E | A | -3.0647 | |
| 436 | E | A | -2.6382 | |
| 437 | L | A | 0.0000 | |
| 438 | K | A | -3.1693 | |
| 439 | Q | A | -2.9721 | |
| 440 | L | A | -1.9839 | |
| 441 | V | A | 0.0000 | |
| 442 | K | A | -2.3143 | |
| 443 | K | A | -2.2869 | |
| 444 | S | A | -2.1021 | |
| 445 | K | A | -1.3990 | |
| 446 | I | A | 0.0631 | |
| 447 | K | A | -1.9663 | |
| 448 | N | A | -1.6447 | |
| 449 | G | A | -0.4374 | |
| 450 | S | A | 0.0648 | |
| 451 | F | A | 1.5487 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.7888 | 3.2293 | View | CSV | PDB |
| 4.5 | -0.8601 | 3.233 | View | CSV | PDB |
| 5.0 | -0.9515 | 3.2435 | View | CSV | PDB |
| 5.5 | -1.0441 | 3.2701 | View | CSV | PDB |
| 6.0 | -1.1174 | 3.3239 | View | CSV | PDB |
| 6.5 | -1.1567 | 3.4116 | View | CSV | PDB |
| 7.0 | -1.1589 | 3.5285 | View | CSV | PDB |
| 7.5 | -1.1337 | 3.6621 | View | CSV | PDB |
| 8.0 | -1.0933 | 3.8023 | View | CSV | PDB |
| 8.5 | -1.0436 | 3.9444 | View | CSV | PDB |
| 9.0 | -0.9858 | 4.0853 | 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