| Chain sequence(s) | MDTRKRSIRILMFPWLAHGHISPFLELAKRLANRNFFIYVCSSPINLDSIRTKLSEKESISIKLVELHIPASPELPPHYHTTNGLPHHLMPALKKALDTARYSFSTTLKTLKPDLVLYDYLPPWAPEEAMLQNIPAVLFFTTCAAACSYILHEILKPGTEFPFPLPFYRDIEYKRHSGMYSNDTNDSDRVMNCVQRSSDIILIKTCRELEGKYIDYCSVLSQKKFVPVGPLVQAPVSTGDDHSEIIEWLDGKTPNSTVFASFGSEYFLSEGDIEEIAHGLELIGVNFIWAVRFPIDNNIKIEEKLPKGFLDRVAERGIVVDWAPQARILAHSSVGGFISHCGWSSVLESIHFGVPVVALPMHLDQPLNASFVAEMGLGEEVVRKKEENLEREEVARVIGKVVMEKEGENMRRKVKELSEKMRGKGEEEIGGVVEEIVKLCNRKEKLNLSLINSMKKLDLMMTNREDVMENAWKHEAK 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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:09:57)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/daf66356aacb86/tmp/folded.pdb (00:09:57)
[INFO] Main: Simulation completed successfully. (00:14:12)
|
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 | -0.0784 | |
| 2 | D | A | -2.0852 | |
| 3 | T | A | -2.3778 | |
| 4 | R | A | -3.6143 | |
| 5 | K | A | -3.9242 | |
| 6 | R | A | -3.4345 | |
| 7 | S | A | -2.3669 | |
| 8 | I | A | 0.0000 | |
| 9 | R | A | -1.1278 | |
| 10 | I | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | 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 | H | A | -0.8232 | |
| 19 | G | A | -0.8657 | |
| 20 | H | A | -0.4214 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.6293 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | E | A | -0.7203 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -1.1288 | |
| 30 | R | A | -1.8659 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -1.6791 | |
| 33 | N | A | -2.7444 | |
| 34 | R | A | -3.1522 | |
| 35 | N | A | -3.0267 | |
| 36 | F | A | 0.0000 | |
| 37 | F | A | -0.7421 | |
| 38 | I | A | 0.0000 | |
| 39 | Y | A | -0.2786 | |
| 40 | V | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | P | A | -1.0998 | |
| 45 | I | A | -0.4407 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | D | A | -2.3714 | |
| 49 | S | A | -1.5685 | |
| 50 | I | A | 0.0000 | |
| 51 | R | A | -2.9816 | |
| 52 | T | A | -2.1314 | |
| 53 | K | A | -2.1942 | |
| 54 | L | A | -1.8715 | |
| 55 | S | A | -1.9307 | |
| 56 | E | A | -2.4708 | |
| 57 | K | A | -2.1385 | |
| 58 | E | A | -1.6477 | |
| 59 | S | A | -1.0656 | |
| 60 | I | A | 0.7674 | |
| 61 | S | A | -0.3013 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.7464 | |
| 64 | L | A | -0.9916 | |
| 65 | V | A | -0.8063 | |
| 66 | E | A | -1.9353 | |
| 67 | L | A | 0.0000 | |
| 68 | H | A | -1.4705 | |
| 69 | I | A | 0.0000 | |
| 70 | P | A | -0.4523 | |
| 71 | A | A | -0.6851 | |
| 72 | S | A | -0.8886 | |
| 73 | P | A | -1.2110 | |
| 74 | E | A | -1.9437 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.9369 | |
| 77 | P | A | -0.6953 | |
| 78 | H | A | -0.9310 | |
| 79 | Y | A | -0.5098 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.7796 | |
| 83 | N | A | -1.1978 | |
| 84 | G | A | -0.6290 | |
| 85 | L | A | -0.8514 | |
| 86 | P | A | -0.9148 | |
| 87 | H | A | -1.4587 | |
| 88 | H | A | -1.4063 | |
| 89 | L | A | 0.0000 | |
| 90 | M | A | -0.5529 | |
| 91 | P | A | -1.1119 | |
| 92 | A | A | -0.9179 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | 0.0000 | |
| 95 | K | A | -1.3792 | |
| 96 | A | A | -0.7355 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -0.7345 | |
| 99 | T | A | -0.5783 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -0.5813 | |
| 102 | Y | A | 0.6587 | |
| 103 | S | A | -0.3756 | |
| 104 | F | A | 0.0000 | |
| 105 | S | A | -0.3392 | |
| 106 | T | A | -0.6730 | |
| 107 | T | A | -1.0281 | |
| 108 | L | A | 0.0000 | |
| 109 | K | A | -2.3465 | |
| 110 | T | A | -1.2919 | |
| 111 | L | A | -1.1402 | |
| 112 | K | A | -2.4675 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.2176 | |
| 115 | L | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | L | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | Y | A | 0.2364 | |
| 121 | L | A | -0.0676 | |
| 122 | P | A | 0.0000 | |
| 123 | P | A | -0.7854 | |
| 124 | W | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -0.8398 | |
| 128 | E | A | -0.4193 | |
| 129 | A | A | 0.0000 | |
| 130 | M | A | 0.4527 | |
| 131 | L | A | 1.0194 | |
| 132 | Q | A | -0.6590 | |
| 133 | N | A | -0.9867 | |
| 134 | I | A | 0.0000 | |
| 135 | P | A | 0.0000 | |
| 136 | A | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | L | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | T | A | 0.0000 | |
| 142 | T | A | -0.1745 | |
| 143 | C | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | A | A | 0.0000 | |
| 147 | C | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | Y | A | 0.0000 | |
| 150 | I | A | 0.2502 | |
| 151 | L | A | 0.0000 | |
| 152 | H | A | 0.0000 | |
| 153 | E | A | -0.9521 | |
| 154 | I | A | 0.0289 | |
| 155 | L | A | -0.0877 | |
| 156 | K | A | -1.6352 | |
| 157 | P | A | -1.3446 | |
| 158 | G | A | -1.3853 | |
| 159 | T | A | -1.7611 | |
| 160 | E | A | -2.3430 | |
| 161 | F | A | 0.0000 | |
| 162 | P | A | -0.5845 | |
| 163 | F | A | -0.1837 | |
| 164 | P | A | -0.2111 | |
| 165 | L | A | 0.3360 | |
| 166 | P | A | 0.0000 | |
| 167 | F | A | 0.4932 | |
| 168 | Y | A | 0.0000 | |
| 169 | R | A | -1.3278 | |
| 170 | D | A | -1.9992 | |
| 171 | I | A | -1.6423 | |
| 172 | E | A | -1.0555 | |
| 173 | Y | A | -0.8410 | |
| 174 | K | A | -2.0656 | |
| 175 | R | A | -1.2053 | |
| 176 | H | A | -0.5444 | |
| 177 | S | A | -0.6754 | |
| 178 | G | A | -0.9012 | |
| 179 | M | A | -0.1136 | |
| 180 | Y | A | -0.4435 | |
| 181 | S | A | -0.9048 | |
| 182 | N | A | -1.5208 | |
| 183 | D | A | -2.4377 | |
| 184 | T | A | 0.0000 | |
| 185 | N | A | -2.2334 | |
| 186 | D | A | -1.4742 | |
| 187 | S | A | -0.9999 | |
| 188 | D | A | -2.0374 | |
| 189 | R | A | -1.2628 | |
| 190 | V | A | -0.7603 | |
| 191 | M | A | -0.8339 | |
| 192 | N | A | -1.4028 | |
| 193 | C | A | 0.0000 | |
| 194 | V | A | 0.0000 | |
| 195 | Q | A | -1.8381 | |
| 196 | R | A | -1.3199 | |
| 197 | S | A | 0.0000 | |
| 198 | S | A | -1.2817 | |
| 199 | D | A | -2.5865 | |
| 200 | I | A | 0.0000 | |
| 201 | I | A | 0.0000 | |
| 202 | L | A | 0.0000 | |
| 203 | I | A | 0.0000 | |
| 204 | K | A | 0.0000 | |
| 205 | T | A | 0.0000 | |
| 206 | C | A | 0.0000 | |
| 207 | R | A | -2.0772 | |
| 208 | E | A | -1.7627 | |
| 209 | L | A | 0.0000 | |
| 210 | E | A | 0.0000 | |
| 211 | G | A | -1.7525 | |
| 212 | K | A | -2.0534 | |
| 213 | Y | A | 0.0000 | |
| 214 | I | A | 0.0000 | |
| 215 | D | A | -1.4083 | |
| 216 | Y | A | -0.2059 | |
| 217 | C | A | 0.0000 | |
| 218 | S | A | -0.3574 | |
| 219 | V | A | 0.9918 | |
| 220 | L | A | 0.5086 | |
| 221 | S | A | -0.4100 | |
| 222 | Q | A | -1.3722 | |
| 223 | K | A | -1.9332 | |
| 224 | K | A | -2.0737 | |
| 225 | F | A | 0.0000 | |
| 226 | V | A | 0.0000 | |
| 227 | P | A | -0.5343 | |
| 228 | V | A | 0.0000 | |
| 229 | G | A | 0.0000 | |
| 230 | P | A | -0.4388 | |
| 231 | L | A | 0.0000 | |
| 232 | V | A | 0.0000 | |
| 233 | Q | A | -0.5690 | |
| 234 | A | A | -0.0074 | |
| 235 | P | A | 0.3240 | |
| 236 | V | A | 1.1650 | |
| 237 | S | A | 0.0857 | |
| 238 | T | A | -0.6416 | |
| 239 | G | A | -1.7454 | |
| 240 | D | A | -3.2975 | |
| 241 | D | A | -3.2570 | |
| 242 | H | A | -2.5735 | |
| 243 | S | A | -2.6568 | |
| 244 | E | A | -3.2254 | |
| 245 | I | A | 0.0000 | |
| 246 | I | A | -1.8282 | |
| 247 | E | A | -3.0916 | |
| 248 | W | A | -1.9021 | |
| 249 | L | A | 0.0000 | |
| 250 | D | A | -2.9131 | |
| 251 | G | A | -1.8402 | |
| 252 | K | A | -1.5284 | |
| 253 | T | A | -0.9231 | |
| 254 | P | A | -0.9549 | |
| 255 | N | A | -0.8413 | |
| 256 | S | A | -0.3276 | |
| 257 | T | A | 0.0000 | |
| 258 | V | A | 0.0000 | |
| 259 | F | A | 0.0000 | |
| 260 | A | A | 0.0000 | |
| 261 | S | A | 0.0000 | |
| 262 | F | A | 0.0000 | |
| 263 | G | A | -0.6620 | |
| 264 | S | A | -0.8691 | |
| 265 | E | A | -1.1100 | |
| 266 | Y | A | -0.1471 | |
| 267 | F | A | 0.2236 | |
| 268 | L | A | 0.0000 | |
| 269 | S | A | -1.0439 | |
| 270 | E | A | -2.3753 | |
| 271 | G | A | -1.9830 | |
| 272 | D | A | 0.0000 | |
| 273 | I | A | 0.0000 | |
| 274 | E | A | -2.1967 | |
| 275 | E | A | -2.0882 | |
| 276 | I | A | 0.0000 | |
| 277 | A | A | 0.0000 | |
| 278 | H | A | -0.7645 | |
| 279 | G | A | 0.0000 | |
| 280 | L | A | 0.0000 | |
| 281 | E | A | -0.0148 | |
| 282 | L | A | 0.6857 | |
| 283 | I | A | 0.2532 | |
| 284 | G | A | -0.0855 | |
| 285 | V | A | 0.0000 | |
| 286 | N | A | -0.7511 | |
| 287 | F | A | 0.0000 | |
| 288 | I | A | 0.0000 | |
| 289 | W | A | 0.0000 | |
| 290 | A | A | -0.5012 | |
| 291 | V | A | 0.0000 | |
| 292 | R | A | -1.1233 | |
| 293 | F | A | -0.5485 | |
| 294 | P | A | 0.0323 | |
| 295 | I | A | 0.3931 | |
| 296 | D | A | -1.7928 | |
| 297 | N | A | -2.1818 | |
| 298 | N | A | -2.1227 | |
| 299 | I | A | -1.7911 | |
| 300 | K | A | -3.2600 | |
| 301 | I | A | -2.3602 | |
| 302 | E | A | -3.1628 | |
| 303 | E | A | -3.4955 | |
| 304 | K | A | -2.9858 | |
| 305 | L | A | 0.0000 | |
| 306 | P | A | -2.0706 | |
| 307 | K | A | -2.8420 | |
| 308 | G | A | -1.9267 | |
| 309 | F | A | 0.0000 | |
| 310 | L | A | -1.4512 | |
| 311 | D | A | -2.5150 | |
| 312 | R | A | -2.2010 | |
| 313 | V | A | 0.0000 | |
| 314 | A | A | -1.5500 | |
| 315 | E | A | -2.2461 | |
| 316 | R | A | -1.3181 | |
| 317 | G | A | -0.7942 | |
| 318 | I | A | 0.2018 | |
| 319 | V | A | 0.1770 | |
| 320 | V | A | -0.2979 | |
| 321 | D | A | -1.7381 | |
| 322 | W | A | -0.2836 | |
| 323 | A | A | 0.0000 | |
| 324 | P | A | -0.1432 | |
| 325 | Q | A | -0.3161 | |
| 326 | A | A | 0.0000 | |
| 327 | R | A | -0.3486 | |
| 328 | I | A | 0.0000 | |
| 329 | L | A | 0.0000 | |
| 330 | A | A | -0.3192 | |
| 331 | H | A | -0.6728 | |
| 332 | S | A | -0.7932 | |
| 333 | S | A | 0.0000 | |
| 334 | V | A | 0.0000 | |
| 335 | G | A | 0.0000 | |
| 336 | G | A | 0.0000 | |
| 337 | F | A | 0.0000 | |
| 338 | I | A | 0.0000 | |
| 339 | S | A | 0.0000 | |
| 340 | H | A | -0.1749 | |
| 341 | C | A | 0.0000 | |
| 342 | G | A | -0.1965 | |
| 343 | W | A | 0.0000 | |
| 344 | S | A | -0.3076 | |
| 345 | S | A | 0.0000 | |
| 346 | V | A | 0.0000 | |
| 347 | L | A | 0.0000 | |
| 348 | E | A | 0.0000 | |
| 349 | S | A | 0.0000 | |
| 350 | I | A | 0.0000 | |
| 351 | H | A | -1.2343 | |
| 352 | F | A | 0.0000 | |
| 353 | G | A | 0.0000 | |
| 354 | V | A | 0.0000 | |
| 355 | P | A | 0.0000 | |
| 356 | V | A | 0.0000 | |
| 357 | V | A | 0.0000 | |
| 358 | A | A | 0.0000 | |
| 359 | L | A | 0.0000 | |
| 360 | P | A | 0.0000 | |
| 361 | M | A | 0.0000 | |
| 362 | H | A | 0.1351 | |
| 363 | L | A | 0.7909 | |
| 364 | D | A | 0.0567 | |
| 365 | Q | A | 0.0000 | |
| 366 | P | A | 0.0000 | |
| 367 | L | A | 0.0000 | |
| 368 | N | A | 0.0000 | |
| 369 | A | A | 0.0000 | |
| 370 | S | A | 0.0000 | |
| 371 | F | A | 0.0000 | |
| 372 | V | A | 0.0000 | |
| 373 | A | A | -0.5401 | |
| 374 | E | A | -0.9099 | |
| 375 | M | A | -0.5391 | |
| 376 | G | A | -1.0052 | |
| 377 | L | A | 0.0000 | |
| 378 | G | A | 0.0000 | |
| 379 | E | A | -0.7604 | |
| 380 | E | A | 0.0000 | |
| 381 | V | A | 0.0000 | |
| 382 | V | A | -0.2716 | |
| 383 | R | A | -2.3277 | |
| 384 | K | A | -3.5833 | |
| 385 | K | A | -4.1089 | |
| 386 | E | A | -3.9863 | |
| 387 | E | A | -3.8316 | |
| 388 | N | A | -3.7347 | |
| 389 | L | A | 0.0000 | |
| 390 | E | A | -3.1450 | |
| 391 | R | A | -2.2823 | |
| 392 | E | A | -2.5184 | |
| 393 | E | A | -2.0224 | |
| 394 | V | A | 0.0000 | |
| 395 | A | A | -1.2267 | |
| 396 | R | A | -1.5517 | |
| 397 | V | A | 0.0000 | |
| 398 | I | A | 0.0000 | |
| 399 | G | A | -0.8069 | |
| 400 | K | A | -1.7810 | |
| 401 | V | A | 0.0000 | |
| 402 | V | A | 0.0000 | |
| 403 | M | A | -0.5005 | |
| 404 | E | A | -2.2914 | |
| 405 | K | A | -3.5080 | |
| 406 | E | A | -3.4177 | |
| 407 | G | A | 0.0000 | |
| 408 | E | A | -4.1940 | |
| 409 | N | A | -4.0124 | |
| 410 | M | A | -3.1487 | |
| 411 | R | A | -3.3789 | |
| 412 | R | A | -4.2028 | |
| 413 | K | A | -3.7219 | |
| 414 | V | A | 0.0000 | |
| 415 | K | A | -3.7051 | |
| 416 | E | A | -3.9104 | |
| 417 | L | A | -3.0183 | |
| 418 | S | A | 0.0000 | |
| 419 | E | A | -3.9116 | |
| 420 | K | A | -3.5141 | |
| 421 | M | A | 0.0000 | |
| 422 | R | A | -3.3647 | |
| 423 | G | A | -3.1455 | |
| 424 | K | A | -3.6715 | |
| 425 | G | A | -2.8394 | |
| 426 | E | A | -3.5774 | |
| 427 | E | A | -3.3084 | |
| 428 | E | A | -2.3822 | |
| 429 | I | A | 0.0000 | |
| 430 | G | A | -2.3558 | |
| 431 | G | A | -1.6592 | |
| 432 | V | A | 0.0000 | |
| 433 | V | A | -1.5998 | |
| 434 | E | A | -2.1608 | |
| 435 | E | A | -1.8432 | |
| 436 | I | A | 0.0000 | |
| 437 | V | A | -1.2512 | |
| 438 | K | A | -2.4698 | |
| 439 | L | A | 0.0000 | |
| 440 | C | A | -1.8969 | |
| 441 | N | A | -2.6705 | |
| 442 | R | A | -3.2219 | |
| 443 | K | A | -2.6588 | |
| 444 | E | A | -2.7490 | |
| 445 | K | A | -2.2610 | |
| 446 | L | A | -0.3087 | |
| 447 | N | A | -0.6102 | |
| 448 | L | A | 0.0576 | |
| 449 | S | A | 0.1897 | |
| 450 | L | A | 1.1742 | |
| 451 | I | A | 0.6286 | |
| 452 | N | A | -1.1121 | |
| 453 | S | A | -0.5366 | |
| 454 | M | A | -0.1680 | |
| 455 | K | A | -1.9933 | |
| 456 | K | A | -1.7199 | |
| 457 | L | A | -0.3703 | |
| 458 | D | A | -1.6897 | |
| 459 | L | A | -0.4354 | |
| 460 | M | A | -0.6643 | |
| 461 | M | A | -1.1546 | |
| 462 | T | A | -1.6770 | |
| 463 | N | A | -2.4959 | |
| 464 | R | A | -3.1858 | |
| 465 | E | A | -3.5054 | |
| 466 | D | A | -3.4266 | |
| 467 | V | A | -0.9820 | |
| 468 | M | A | -1.5586 | |
| 469 | E | A | -3.0027 | |
| 470 | N | A | -2.3567 | |
| 471 | A | A | -1.3848 | |
| 472 | W | A | -1.1683 | |
| 473 | K | A | -3.0896 | |
| 474 | H | A | -3.1561 | |
| 475 | E | A | -2.9700 | |
| 476 | A | A | -2.1891 | |
| 477 | K | A | -2.7284 |
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 | -0.8589 | 3.0411 | View | CSV | PDB |
| 4.5 | -0.9411 | 2.8718 | View | CSV | PDB |
| 5.0 | -1.0427 | 2.6739 | View | CSV | PDB |
| 5.5 | -1.1425 | 2.5809 | View | CSV | PDB |
| 6.0 | -1.2199 | 2.5023 | View | CSV | PDB |
| 6.5 | -1.2607 | 2.4387 | View | CSV | PDB |
| 7.0 | -1.264 | 2.3973 | View | CSV | PDB |
| 7.5 | -1.2404 | 2.3764 | View | CSV | PDB |
| 8.0 | -1.2021 | 2.368 | View | CSV | PDB |
| 8.5 | -1.1539 | 2.3651 | View | CSV | PDB |
| 9.0 | -1.0959 | 2.3641 | 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