| Chain sequence(s) | MTLRRRGEKATISIQEHMAIDVCPGPIRPIKQISDYFPRFPRGLPPTAAPRASAPPDAPARSPAATAGPRSPSDGARDDDEDVDQLFGAYGASPGPSPGPSPVRPPAKPPEDEPDADGYESDDCTALGTLDFSLLYDQENNALHCTISKAKGLKPMDHNGLADPYVKLHLLPGASKANKLRTKTLRNTLNPSWNETLTYYGITDEDMIRKTLRISVCDEDKFRHNEFIGETRVPLKKLKPNHTKTFSICLEKQLPVDKAEDKSLEERGRILISLKYSSQKQGLLVGIVRCAHLAAMDANGYSDPYVKTYLKPDVDKKSKHKTAVKKKTLNPEFNEEFCYEIKHGDLAKKTLEVTVWDYDIGKSNDFIGGVVLGINAKGERLKHWFDCLKNKDKRIERWHTLTNEIPGAVLSD 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] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:03)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:03)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:06)
[INFO] FoldX: Starting FoldX energy minimization (00:00:06)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:19:02)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/6e73f742a45fff/tmp/folded.pdb (00:19:02)
[INFO] Main: Simulation completed successfully. (00:23:54)
|
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 | 1.3823 | |
| 2 | T | A | 0.7187 | |
| 3 | L | A | 0.4458 | |
| 4 | R | A | -2.3909 | |
| 5 | R | A | -3.4052 | |
| 6 | R | A | -3.9947 | |
| 7 | G | A | -3.1896 | |
| 8 | E | A | -3.2878 | |
| 9 | K | A | -2.6351 | |
| 10 | A | A | -0.8069 | |
| 11 | T | A | 0.4442 | |
| 12 | I | A | 2.0723 | |
| 13 | S | A | 1.2155 | |
| 14 | I | A | 1.2653 | |
| 15 | Q | A | -1.0507 | |
| 16 | E | A | -2.1813 | |
| 17 | H | A | -1.1372 | |
| 18 | M | A | 0.3661 | |
| 19 | A | A | 0.8233 | |
| 20 | I | A | 1.8713 | |
| 21 | D | A | 0.3614 | |
| 22 | V | A | 1.6697 | |
| 23 | C | A | 1.0580 | |
| 24 | P | A | 0.4053 | |
| 25 | G | A | 0.0051 | |
| 26 | P | A | -0.0174 | |
| 27 | I | A | 1.0560 | |
| 28 | R | A | -0.8528 | |
| 29 | P | A | -0.3083 | |
| 30 | I | A | 0.8629 | |
| 31 | K | A | -1.3920 | |
| 32 | Q | A | -0.9283 | |
| 33 | I | A | 1.3707 | |
| 34 | S | A | 0.0203 | |
| 35 | D | A | -1.0099 | |
| 36 | Y | A | 1.2272 | |
| 37 | F | A | 2.0138 | |
| 38 | P | A | 0.3053 | |
| 39 | R | A | -0.8757 | |
| 40 | F | A | 0.5757 | |
| 41 | P | A | -0.6525 | |
| 42 | R | A | -1.5899 | |
| 43 | G | A | -0.4813 | |
| 44 | L | A | 0.6605 | |
| 45 | P | A | 0.1702 | |
| 46 | P | A | -0.0466 | |
| 47 | T | A | -0.1929 | |
| 48 | A | A | -0.0621 | |
| 49 | A | A | -0.4128 | |
| 50 | P | A | -1.0724 | |
| 51 | R | A | -1.9691 | |
| 52 | A | A | -1.0739 | |
| 53 | S | A | -0.6091 | |
| 54 | A | A | -0.2013 | |
| 55 | P | A | -0.7727 | |
| 56 | P | A | -1.2414 | |
| 57 | D | A | -1.9926 | |
| 58 | A | A | -0.9709 | |
| 59 | P | A | -0.9377 | |
| 60 | A | A | -1.0302 | |
| 61 | R | A | -2.0189 | |
| 62 | S | A | -1.2043 | |
| 63 | P | A | -0.7174 | |
| 64 | A | A | -0.0877 | |
| 65 | A | A | 0.0158 | |
| 66 | T | A | -0.1060 | |
| 67 | A | A | -0.2669 | |
| 68 | G | A | -0.9235 | |
| 69 | P | A | -1.3988 | |
| 70 | R | A | -2.2152 | |
| 71 | S | A | -1.3498 | |
| 72 | P | A | -1.2619 | |
| 73 | S | A | -1.3597 | |
| 74 | D | A | -2.3552 | |
| 75 | G | A | -2.0156 | |
| 76 | A | A | -1.9319 | |
| 77 | R | A | -3.6043 | |
| 78 | D | A | -4.2414 | |
| 79 | D | A | -4.7764 | |
| 80 | D | A | -4.4433 | |
| 81 | E | A | -4.1521 | |
| 82 | D | A | -3.2927 | |
| 83 | V | A | -1.0699 | |
| 84 | D | A | -1.6682 | |
| 85 | Q | A | -0.5366 | |
| 86 | L | A | 1.5775 | |
| 87 | F | A | 1.9665 | |
| 88 | G | A | 1.0301 | |
| 89 | A | A | 0.9631 | |
| 90 | Y | A | 0.9939 | |
| 91 | G | A | 0.2196 | |
| 92 | A | A | -0.0502 | |
| 93 | S | A | -0.5225 | |
| 94 | P | A | -0.6381 | |
| 95 | G | A | -0.7979 | |
| 96 | P | A | -0.6834 | |
| 97 | S | A | -0.6367 | |
| 98 | P | A | -0.6897 | |
| 99 | G | A | -0.7973 | |
| 100 | P | A | -0.7010 | |
| 101 | S | A | -0.3505 | |
| 102 | P | A | 0.1180 | |
| 103 | V | A | 0.6593 | |
| 104 | R | A | -1.2563 | |
| 105 | P | A | -0.8716 | |
| 106 | P | A | -1.1466 | |
| 107 | A | A | -1.2333 | |
| 108 | K | A | -2.0891 | |
| 109 | P | A | -1.5509 | |
| 110 | P | A | -2.2237 | |
| 111 | E | A | -3.4062 | |
| 112 | D | A | -3.6734 | |
| 113 | E | A | -3.6234 | |
| 114 | P | A | -2.5618 | |
| 115 | D | A | -2.7048 | |
| 116 | A | A | -1.9216 | |
| 117 | D | A | -2.2720 | |
| 118 | G | A | -1.1543 | |
| 119 | Y | A | -0.2646 | |
| 120 | E | A | -2.1985 | |
| 121 | S | A | -2.1623 | |
| 122 | D | A | -2.8941 | |
| 123 | D | A | -2.6054 | |
| 124 | C | A | -0.7993 | |
| 125 | T | A | -0.8872 | |
| 126 | A | A | -0.6813 | |
| 127 | L | A | 0.0000 | |
| 128 | G | A | 0.0000 | |
| 129 | T | A | -0.9167 | |
| 130 | L | A | 0.0000 | |
| 131 | D | A | -0.7234 | |
| 132 | F | A | 0.0000 | |
| 133 | S | A | -0.3495 | |
| 134 | L | A | 0.0000 | |
| 135 | L | A | -0.9680 | |
| 136 | Y | A | 0.0000 | |
| 137 | D | A | -2.1746 | |
| 138 | Q | A | -2.7983 | |
| 139 | E | A | -2.9781 | |
| 140 | N | A | -2.5650 | |
| 141 | N | A | -1.8053 | |
| 142 | A | A | 0.0000 | |
| 143 | L | A | 0.0000 | |
| 144 | H | A | -0.0652 | |
| 145 | C | A | 0.0000 | |
| 146 | T | A | -0.6434 | |
| 147 | I | A | 0.0000 | |
| 148 | S | A | -1.1745 | |
| 149 | K | A | -1.7893 | |
| 150 | A | A | 0.0000 | |
| 151 | K | A | -2.6462 | |
| 152 | G | A | -1.7473 | |
| 153 | L | A | 0.0000 | |
| 154 | K | A | -1.3673 | |
| 155 | P | A | -1.0767 | |
| 156 | M | A | -1.2226 | |
| 157 | D | A | -1.8490 | |
| 158 | H | A | -1.6179 | |
| 159 | N | A | -1.6421 | |
| 160 | G | A | -1.2208 | |
| 161 | L | A | -1.2831 | |
| 162 | A | A | 0.0000 | |
| 163 | D | A | -2.0438 | |
| 164 | P | A | 0.0000 | |
| 165 | Y | A | 0.0000 | |
| 166 | V | A | 0.0000 | |
| 167 | K | A | -1.2058 | |
| 168 | L | A | 0.0000 | |
| 169 | H | A | -0.9106 | |
| 170 | L | A | 0.0000 | |
| 171 | L | A | -0.3443 | |
| 172 | P | A | -1.1876 | |
| 173 | G | A | -0.8816 | |
| 174 | A | A | -0.6999 | |
| 175 | S | A | -1.0070 | |
| 176 | K | A | -2.0494 | |
| 177 | A | A | 0.0000 | |
| 178 | N | A | 0.0000 | |
| 179 | K | A | -1.6669 | |
| 180 | L | A | -1.0223 | |
| 181 | R | A | -1.9129 | |
| 182 | T | A | 0.0000 | |
| 183 | K | A | -2.3863 | |
| 184 | T | A | 0.0000 | |
| 185 | L | A | -1.4551 | |
| 186 | R | A | -2.3451 | |
| 187 | N | A | -2.2578 | |
| 188 | T | A | -1.5574 | |
| 189 | L | A | -1.5896 | |
| 190 | N | A | -2.2252 | |
| 191 | P | A | 0.0000 | |
| 192 | S | A | -1.3604 | |
| 193 | W | A | 0.0000 | |
| 194 | N | A | -1.9887 | |
| 195 | E | A | -1.7929 | |
| 196 | T | A | -0.7991 | |
| 197 | L | A | -0.4395 | |
| 198 | T | A | 0.1317 | |
| 199 | Y | A | 0.0000 | |
| 200 | Y | A | 0.1826 | |
| 201 | G | A | 0.0000 | |
| 202 | I | A | 0.0000 | |
| 203 | T | A | -1.1814 | |
| 204 | D | A | -2.2369 | |
| 205 | E | A | -2.4094 | |
| 206 | D | A | 0.0000 | |
| 207 | M | A | 0.0000 | |
| 208 | I | A | -0.7110 | |
| 209 | R | A | -1.8728 | |
| 210 | K | A | 0.0000 | |
| 211 | T | A | -0.7988 | |
| 212 | L | A | 0.0000 | |
| 213 | R | A | -0.4971 | |
| 214 | I | A | 0.0000 | |
| 215 | S | A | 0.0000 | |
| 216 | V | A | 0.0000 | |
| 217 | C | A | 0.0000 | |
| 218 | D | A | 0.0000 | |
| 219 | E | A | -2.0901 | |
| 220 | D | A | -2.3814 | |
| 221 | K | A | -1.8490 | |
| 222 | F | A | -0.2406 | |
| 223 | R | A | -2.4780 | |
| 224 | H | A | -2.6156 | |
| 225 | N | A | -2.7270 | |
| 226 | E | A | -2.4948 | |
| 227 | F | A | -1.2226 | |
| 228 | I | A | 0.0000 | |
| 229 | G | A | 0.0000 | |
| 230 | E | A | 0.0000 | |
| 231 | T | A | 0.0000 | |
| 232 | R | A | -0.6628 | |
| 233 | V | A | 0.0000 | |
| 234 | P | A | -1.2223 | |
| 235 | L | A | 0.0000 | |
| 236 | K | A | -2.8320 | |
| 237 | K | A | -2.7668 | |
| 238 | L | A | 0.0000 | |
| 239 | K | A | -3.2248 | |
| 240 | P | A | -2.7922 | |
| 241 | N | A | -2.7152 | |
| 242 | H | A | -2.4033 | |
| 243 | T | A | -1.4801 | |
| 244 | K | A | -1.7161 | |
| 245 | T | A | -0.5333 | |
| 246 | F | A | -0.0021 | |
| 247 | S | A | 0.0817 | |
| 248 | I | A | 0.4730 | |
| 249 | C | A | 0.2137 | |
| 250 | L | A | 0.0000 | |
| 251 | E | A | -2.6214 | |
| 252 | K | A | -2.9356 | |
| 253 | Q | A | -1.9800 | |
| 254 | L | A | -0.7156 | |
| 255 | P | A | -0.6450 | |
| 256 | V | A | -0.6002 | |
| 257 | D | A | -2.4968 | |
| 258 | K | A | -2.9680 | |
| 259 | A | A | -2.5638 | |
| 260 | E | A | -3.1010 | |
| 261 | D | A | -2.8582 | |
| 262 | K | A | -2.6676 | |
| 263 | S | A | -1.5343 | |
| 264 | L | A | -0.8036 | |
| 265 | E | A | -2.3116 | |
| 266 | E | A | -1.6614 | |
| 267 | R | A | -1.1522 | |
| 268 | G | A | 0.0000 | |
| 269 | R | A | 0.0000 | |
| 270 | I | A | 0.0000 | |
| 271 | L | A | -0.7440 | |
| 272 | I | A | 0.0000 | |
| 273 | S | A | 0.0000 | |
| 274 | L | A | 0.0000 | |
| 275 | K | A | -1.9125 | |
| 276 | Y | A | 0.0000 | |
| 277 | S | A | 0.0000 | |
| 278 | S | A | -2.4190 | |
| 279 | Q | A | -2.4960 | |
| 280 | K | A | -3.3544 | |
| 281 | Q | A | -3.3238 | |
| 282 | G | A | 0.0000 | |
| 283 | L | A | 0.0000 | |
| 284 | L | A | 0.0000 | |
| 285 | V | A | 0.0000 | |
| 286 | G | A | 0.0000 | |
| 287 | I | A | 0.0000 | |
| 288 | V | A | -1.3629 | |
| 289 | R | A | -1.1578 | |
| 290 | C | A | 0.0000 | |
| 291 | A | A | 0.0000 | |
| 292 | H | A | -0.7008 | |
| 293 | L | A | 0.0000 | |
| 294 | A | A | -0.4843 | |
| 295 | A | A | -0.7843 | |
| 296 | M | A | -0.5627 | |
| 297 | D | A | -1.5409 | |
| 298 | A | A | -0.8828 | |
| 299 | N | A | -1.5047 | |
| 300 | G | A | -1.4778 | |
| 301 | Y | A | -1.4776 | |
| 302 | S | A | 0.0000 | |
| 303 | D | A | -1.6248 | |
| 304 | P | A | 0.0000 | |
| 305 | Y | A | 0.0000 | |
| 306 | V | A | 0.0000 | |
| 307 | K | A | -1.0982 | |
| 308 | T | A | 0.0000 | |
| 309 | Y | A | -1.5072 | |
| 310 | L | A | 0.0000 | |
| 311 | K | A | -1.6277 | |
| 312 | P | A | -1.2754 | |
| 313 | D | A | -1.7511 | |
| 314 | V | A | -0.2924 | |
| 315 | D | A | -2.4305 | |
| 316 | K | A | -3.4210 | |
| 317 | K | A | -3.4055 | |
| 318 | S | A | 0.0000 | |
| 319 | K | A | -3.0680 | |
| 320 | H | A | -1.9931 | |
| 321 | K | A | -1.7404 | |
| 322 | T | A | 0.0000 | |
| 323 | A | A | -0.6269 | |
| 324 | V | A | -0.6333 | |
| 325 | K | A | -1.9098 | |
| 326 | K | A | -2.6880 | |
| 327 | K | A | -2.9264 | |
| 328 | T | A | -1.9691 | |
| 329 | L | A | 0.0000 | |
| 330 | N | A | -1.1192 | |
| 331 | P | A | 0.0000 | |
| 332 | E | A | -2.3912 | |
| 333 | F | A | 0.0000 | |
| 334 | N | A | -2.1160 | |
| 335 | E | A | -1.8473 | |
| 336 | E | A | -1.4813 | |
| 337 | F | A | -0.9209 | |
| 338 | C | A | -0.8086 | |
| 339 | Y | A | 0.0000 | |
| 340 | E | A | -2.6578 | |
| 341 | I | A | -2.2947 | |
| 342 | K | A | -2.9530 | |
| 343 | H | A | -2.4271 | |
| 344 | G | A | -1.5731 | |
| 345 | D | A | -1.8337 | |
| 346 | L | A | 0.0000 | |
| 347 | A | A | -1.1221 | |
| 348 | K | A | -2.2211 | |
| 349 | K | A | -1.5634 | |
| 350 | T | A | -0.8736 | |
| 351 | L | A | 0.0000 | |
| 352 | E | A | 0.0000 | |
| 353 | V | A | 0.0000 | |
| 354 | T | A | 0.0000 | |
| 355 | V | A | 0.0000 | |
| 356 | W | A | -0.1349 | |
| 357 | D | A | 0.0000 | |
| 358 | Y | A | -0.4046 | |
| 359 | D | A | -0.3540 | |
| 360 | I | A | 1.0993 | |
| 361 | G | A | -0.4353 | |
| 362 | K | A | -1.7407 | |
| 363 | S | A | -1.2597 | |
| 364 | N | A | -1.0456 | |
| 365 | D | A | -1.5844 | |
| 366 | F | A | -0.5848 | |
| 367 | I | A | 0.0000 | |
| 368 | G | A | 0.0000 | |
| 369 | G | A | 0.0000 | |
| 370 | V | A | 0.0000 | |
| 371 | V | A | -0.1010 | |
| 372 | L | A | 0.0000 | |
| 373 | G | A | 0.0000 | |
| 374 | I | A | -0.3113 | |
| 375 | N | A | -1.4048 | |
| 376 | A | A | 0.0000 | |
| 377 | K | A | -2.6474 | |
| 378 | G | A | -2.3160 | |
| 379 | E | A | -2.5991 | |
| 380 | R | A | -2.1504 | |
| 381 | L | A | -1.6500 | |
| 382 | K | A | -2.3006 | |
| 383 | H | A | 0.0000 | |
| 384 | W | A | 0.0000 | |
| 385 | F | A | -0.3455 | |
| 386 | D | A | -1.5576 | |
| 387 | C | A | 0.0000 | |
| 388 | L | A | -1.4184 | |
| 389 | K | A | -2.3749 | |
| 390 | N | A | -2.5920 | |
| 391 | K | A | -3.1944 | |
| 392 | D | A | -3.1577 | |
| 393 | K | A | -3.3071 | |
| 394 | R | A | -2.6539 | |
| 395 | I | A | -1.9134 | |
| 396 | E | A | -2.4250 | |
| 397 | R | A | -2.2911 | |
| 398 | W | A | 0.0000 | |
| 399 | H | A | 0.0000 | |
| 400 | T | A | -0.6168 | |
| 401 | L | A | 0.0000 | |
| 402 | T | A | -1.5053 | |
| 403 | N | A | -2.0838 | |
| 404 | E | A | -1.3909 | |
| 405 | I | A | 0.1133 | |
| 406 | P | A | 0.1785 | |
| 407 | G | A | 0.5732 | |
| 408 | A | A | 0.9243 | |
| 409 | V | A | 1.9813 | |
| 410 | L | A | 1.7203 | |
| 411 | S | A | 0.0948 | |
| 412 | D | A | -1.1823 |
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 | -0.6935 | 5.5218 | View | CSV | PDB |
| 4.5 | -0.7751 | 5.4172 | View | CSV | PDB |
| 5.0 | -0.8712 | 5.2976 | View | CSV | PDB |
| 5.5 | -0.9602 | 5.1722 | View | CSV | PDB |
| 6.0 | -1.02 | 5.0449 | View | CSV | PDB |
| 6.5 | -1.0391 | 4.9172 | View | CSV | PDB |
| 7.0 | -1.0228 | 4.7898 | View | CSV | PDB |
| 7.5 | -0.9853 | 4.7188 | View | CSV | PDB |
| 8.0 | -0.9361 | 4.6603 | View | CSV | PDB |
| 8.5 | -0.8766 | 4.6039 | View | CSV | PDB |
| 9.0 | -0.8051 | 4.5529 | 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