| Chain sequence(s) | MSPPAGGAAAAADPASPVVLLAVQAAVRLLGAGHEDEAQLRKLQLKADPERPGRFRLGLLGIEPGAVSLEWPLESICYTIRGPNQHELQPPPGGPGTFSVHFLNSEEAQQWAALVRDATAEGQNGNDSTAPVPTPAMCPTSPPCSSVTPTPKATQPEMDLPQGSGNLKKEELATHLAQAIAGGDEKAAAQVAAILAQHHVALNVQLLEAWFPRGPIRLQVTVEDATSVLSSSSSAHVSLQIHPHCSIAALQEQVFSEFGFPPAVQRWVIGRCLCMPERSLASYGVSQDGDPAFLYLLSAPREVSGHSPQHSKMDRKLGCLFPQSLELPHNLQASSSSLPSPPQPGWSCPSCTFINASNRPGCEMCSTQRPCAWDPLTATST 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 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 (00:03:52)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/3ccb861cb3fc91/tmp/folded.pdb (00:03:52)
[INFO] Main: Simulation completed successfully. (00:08:21)
|
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 | 0.8655 | |
| 2 | S | A | 0.1208 | |
| 3 | P | A | -0.2284 | |
| 4 | P | A | -0.4347 | |
| 5 | A | A | -0.4734 | |
| 6 | G | A | -0.6941 | |
| 7 | G | A | -0.6584 | |
| 8 | A | A | -0.2386 | |
| 9 | A | A | -0.0325 | |
| 10 | A | A | -0.1592 | |
| 11 | A | A | -0.3452 | |
| 12 | A | A | -0.8440 | |
| 13 | D | A | -1.8965 | |
| 14 | P | A | -0.9536 | |
| 15 | A | A | -0.5646 | |
| 16 | S | A | -0.2344 | |
| 17 | P | A | 0.8109 | |
| 18 | V | A | 2.2364 | |
| 19 | V | A | 2.0142 | |
| 20 | L | A | 1.3477 | |
| 21 | L | A | 0.7905 | |
| 22 | A | A | -0.1391 | |
| 23 | V | A | 0.0000 | |
| 24 | Q | A | -1.3718 | |
| 25 | A | A | 0.0000 | |
| 26 | A | A | -0.5947 | |
| 27 | V | A | 0.0000 | |
| 28 | R | A | -1.4188 | |
| 29 | L | A | -0.6474 | |
| 30 | L | A | -0.0071 | |
| 31 | G | A | -0.5282 | |
| 32 | A | A | -1.0028 | |
| 33 | G | A | -1.6231 | |
| 34 | H | A | -2.5231 | |
| 35 | E | A | -3.3189 | |
| 36 | D | A | -3.0712 | |
| 37 | E | A | -3.0876 | |
| 38 | A | A | -1.7516 | |
| 39 | Q | A | -0.9367 | |
| 40 | L | A | 0.0987 | |
| 41 | R | A | -0.6542 | |
| 42 | K | A | -1.0825 | |
| 43 | L | A | 0.0000 | |
| 44 | Q | A | -0.2671 | |
| 45 | L | A | 0.0000 | |
| 46 | K | A | 0.7223 | |
| 47 | A | A | 0.0392 | |
| 48 | D | A | 0.0000 | |
| 49 | P | A | -1.3424 | |
| 50 | E | A | -2.3852 | |
| 51 | R | A | -1.9446 | |
| 52 | P | A | -1.4394 | |
| 53 | G | A | -1.7273 | |
| 54 | R | A | -2.2504 | |
| 55 | F | A | -0.9156 | |
| 56 | R | A | -0.8131 | |
| 57 | L | A | 0.0000 | |
| 58 | G | A | 0.0000 | |
| 59 | L | A | 0.0000 | |
| 60 | L | A | 0.0779 | |
| 61 | G | A | 0.5844 | |
| 62 | I | A | 0.6535 | |
| 63 | E | A | -1.1083 | |
| 64 | P | A | -0.7867 | |
| 65 | G | A | -0.4321 | |
| 66 | A | A | 0.3708 | |
| 67 | V | A | 1.5281 | |
| 68 | S | A | 0.5524 | |
| 69 | L | A | 0.2350 | |
| 70 | E | A | -0.6060 | |
| 71 | W | A | 0.0000 | |
| 72 | P | A | -0.9156 | |
| 73 | L | A | 0.0000 | |
| 74 | E | A | -1.4334 | |
| 75 | S | A | -0.6466 | |
| 76 | I | A | -0.1865 | |
| 77 | C | A | 0.2833 | |
| 78 | Y | A | 0.0242 | |
| 79 | T | A | 0.2355 | |
| 80 | I | A | 0.2818 | |
| 81 | R | A | -1.4818 | |
| 82 | G | A | -1.1284 | |
| 83 | P | A | -1.3878 | |
| 84 | N | A | -1.2145 | |
| 85 | Q | A | -1.0511 | |
| 86 | H | A | 0.0000 | |
| 87 | E | A | -0.4848 | |
| 88 | L | A | 0.0000 | |
| 89 | Q | A | -0.5814 | |
| 90 | P | A | 0.0000 | |
| 91 | P | A | -0.6286 | |
| 92 | P | A | -0.7582 | |
| 93 | G | A | -0.8112 | |
| 94 | G | A | -0.8201 | |
| 95 | P | A | -0.5009 | |
| 96 | G | A | -0.5355 | |
| 97 | T | A | -0.3702 | |
| 98 | F | A | 0.0000 | |
| 99 | S | A | -0.7003 | |
| 100 | V | A | 0.0000 | |
| 101 | H | A | -0.8565 | |
| 102 | F | A | 0.0000 | |
| 103 | L | A | 0.6934 | |
| 104 | N | A | -0.9200 | |
| 105 | S | A | -1.7711 | |
| 106 | E | A | -2.8209 | |
| 107 | E | A | -2.3202 | |
| 108 | A | A | 0.0000 | |
| 109 | Q | A | -2.3593 | |
| 110 | Q | A | -2.1372 | |
| 111 | W | A | 0.0000 | |
| 112 | A | A | -1.1698 | |
| 113 | A | A | -1.3750 | |
| 114 | L | A | -0.9107 | |
| 115 | V | A | 0.0000 | |
| 116 | R | A | -2.4582 | |
| 117 | D | A | -2.1222 | |
| 118 | A | A | 0.0000 | |
| 119 | T | A | -2.2578 | |
| 120 | A | A | -2.5464 | |
| 121 | E | A | -3.4196 | |
| 122 | G | A | -2.8890 | |
| 123 | Q | A | -3.2897 | |
| 124 | N | A | -3.4890 | |
| 125 | G | A | -3.1032 | |
| 126 | N | A | -3.0776 | |
| 127 | D | A | -3.0464 | |
| 128 | S | A | -1.6191 | |
| 129 | T | A | -0.8068 | |
| 130 | A | A | 0.0290 | |
| 131 | P | A | 0.5621 | |
| 132 | V | A | 1.5251 | |
| 133 | P | A | 0.4492 | |
| 134 | T | A | 0.0565 | |
| 135 | P | A | -0.1174 | |
| 136 | A | A | 0.5548 | |
| 137 | M | A | 1.3282 | |
| 138 | C | A | 1.0788 | |
| 139 | P | A | 0.2600 | |
| 140 | T | A | -0.2147 | |
| 141 | S | A | -0.3166 | |
| 142 | P | A | -0.3728 | |
| 143 | P | A | -0.1314 | |
| 144 | C | A | 0.5585 | |
| 145 | S | A | 0.3503 | |
| 146 | S | A | 0.7348 | |
| 147 | V | A | 1.5802 | |
| 148 | T | A | 0.6020 | |
| 149 | P | A | -0.2236 | |
| 150 | T | A | -0.5225 | |
| 151 | P | A | -1.1904 | |
| 152 | K | A | -2.0639 | |
| 153 | A | A | -1.2720 | |
| 154 | T | A | -1.6082 | |
| 155 | Q | A | -2.0292 | |
| 156 | P | A | -1.7052 | |
| 157 | E | A | -2.2940 | |
| 158 | M | A | -0.9465 | |
| 159 | D | A | -1.8182 | |
| 160 | L | A | -0.7092 | |
| 161 | P | A | -1.0166 | |
| 162 | Q | A | -1.7363 | |
| 163 | G | A | -1.3751 | |
| 164 | S | A | -1.1118 | |
| 165 | G | A | -1.5560 | |
| 166 | N | A | -2.0925 | |
| 167 | L | A | -2.1293 | |
| 168 | K | A | -3.5079 | |
| 169 | K | A | -3.5557 | |
| 170 | E | A | -3.5370 | |
| 171 | E | A | -3.2502 | |
| 172 | L | A | -2.1987 | |
| 173 | A | A | -1.6498 | |
| 174 | T | A | -1.9187 | |
| 175 | H | A | -1.5029 | |
| 176 | L | A | -0.7450 | |
| 177 | A | A | 0.0411 | |
| 178 | Q | A | -1.1525 | |
| 179 | A | A | 0.0000 | |
| 180 | I | A | 0.3543 | |
| 181 | A | A | -0.2289 | |
| 182 | G | A | -0.9918 | |
| 183 | G | A | -1.5361 | |
| 184 | D | A | -2.6683 | |
| 185 | E | A | -3.0174 | |
| 186 | K | A | -2.8471 | |
| 187 | A | A | -1.8395 | |
| 188 | A | A | -1.3213 | |
| 189 | A | A | -0.9196 | |
| 190 | Q | A | -0.6361 | |
| 191 | V | A | -0.1479 | |
| 192 | A | A | -0.1754 | |
| 193 | A | A | -0.2371 | |
| 194 | I | A | -0.2675 | |
| 195 | L | A | 0.0000 | |
| 196 | A | A | -0.8359 | |
| 197 | Q | A | -1.6630 | |
| 198 | H | A | -1.9551 | |
| 199 | H | A | -1.4740 | |
| 200 | V | A | -0.9877 | |
| 201 | A | A | -0.0661 | |
| 202 | L | A | 0.0320 | |
| 203 | N | A | -0.5971 | |
| 204 | V | A | 1.0021 | |
| 205 | Q | A | -0.2045 | |
| 206 | L | A | 1.5827 | |
| 207 | L | A | 1.0404 | |
| 208 | E | A | -1.1302 | |
| 209 | A | A | -0.0554 | |
| 210 | W | A | 1.0422 | |
| 211 | F | A | -0.0201 | |
| 212 | P | A | -1.3481 | |
| 213 | R | A | -2.4094 | |
| 214 | G | A | -2.4590 | |
| 215 | P | A | -2.0994 | |
| 216 | I | A | 0.0000 | |
| 217 | R | A | -3.4887 | |
| 218 | L | A | 0.0000 | |
| 219 | Q | A | -1.3908 | |
| 220 | V | A | 0.0000 | |
| 221 | T | A | -0.1906 | |
| 222 | V | A | -0.3925 | |
| 223 | E | A | -0.8583 | |
| 224 | D | A | -0.9878 | |
| 225 | A | A | 0.0162 | |
| 226 | T | A | 0.4068 | |
| 227 | S | A | 0.5726 | |
| 228 | V | A | 2.0060 | |
| 229 | L | A | 2.2051 | |
| 230 | S | A | 0.8905 | |
| 231 | S | A | 0.2971 | |
| 232 | S | A | -0.0365 | |
| 233 | S | A | -0.1956 | |
| 234 | S | A | -0.6219 | |
| 235 | A | A | -0.7153 | |
| 236 | H | A | -0.9135 | |
| 237 | V | A | -0.3955 | |
| 238 | S | A | -1.3853 | |
| 239 | L | A | 0.0000 | |
| 240 | Q | A | -2.3315 | |
| 241 | I | A | 0.0000 | |
| 242 | H | A | -1.8908 | |
| 243 | P | A | 0.0000 | |
| 244 | H | A | -0.9670 | |
| 245 | C | A | -0.9534 | |
| 246 | S | A | -1.1777 | |
| 247 | I | A | 0.0000 | |
| 248 | A | A | -0.9925 | |
| 249 | A | A | -0.9213 | |
| 250 | L | A | 0.0000 | |
| 251 | Q | A | 0.0000 | |
| 252 | E | A | -1.5785 | |
| 253 | Q | A | -1.1560 | |
| 254 | V | A | 0.0000 | |
| 255 | F | A | 0.5392 | |
| 256 | S | A | -0.6675 | |
| 257 | E | A | -1.2691 | |
| 258 | F | A | 0.4332 | |
| 259 | G | A | 0.2704 | |
| 260 | F | A | 1.0792 | |
| 261 | P | A | 0.5342 | |
| 262 | P | A | -0.0513 | |
| 263 | A | A | 0.4241 | |
| 264 | V | A | 0.7276 | |
| 265 | Q | A | 0.0000 | |
| 266 | R | A | 0.1142 | |
| 267 | W | A | 0.0000 | |
| 268 | V | A | 0.3406 | |
| 269 | I | A | 0.0000 | |
| 270 | G | A | -1.1156 | |
| 271 | R | A | -1.8548 | |
| 272 | C | A | -0.3547 | |
| 273 | L | A | 0.2185 | |
| 274 | C | A | 0.0000 | |
| 275 | M | A | 0.0742 | |
| 276 | P | A | -0.8887 | |
| 277 | E | A | -2.1190 | |
| 278 | R | A | -1.6364 | |
| 279 | S | A | -0.8755 | |
| 280 | L | A | 0.0000 | |
| 281 | A | A | -0.5490 | |
| 282 | S | A | -0.4052 | |
| 283 | Y | A | -0.3451 | |
| 284 | G | A | -0.7423 | |
| 285 | V | A | 0.0000 | |
| 286 | S | A | -1.8566 | |
| 287 | Q | A | -2.9359 | |
| 288 | D | A | -3.3098 | |
| 289 | G | A | -2.1126 | |
| 290 | D | A | -1.8224 | |
| 291 | P | A | -1.0023 | |
| 292 | A | A | 0.0000 | |
| 293 | F | A | 0.5215 | |
| 294 | L | A | 0.0000 | |
| 295 | Y | A | 0.1326 | |
| 296 | L | A | 0.1525 | |
| 297 | L | A | 0.1900 | |
| 298 | S | A | -0.4000 | |
| 299 | A | A | -0.7848 | |
| 300 | P | A | -1.3632 | |
| 301 | R | A | -2.3800 | |
| 302 | E | A | -2.0628 | |
| 303 | V | A | -0.0897 | |
| 304 | S | A | -0.7601 | |
| 305 | G | A | -0.8462 | |
| 306 | H | A | -1.3550 | |
| 307 | S | A | -1.3971 | |
| 308 | P | A | -1.5201 | |
| 309 | Q | A | -2.2388 | |
| 310 | H | A | -2.1048 | |
| 311 | S | A | -1.7615 | |
| 312 | K | A | -2.3092 | |
| 313 | M | A | -1.4349 | |
| 314 | D | A | -2.8378 | |
| 315 | R | A | -3.1617 | |
| 316 | K | A | -2.2066 | |
| 317 | L | A | 0.2234 | |
| 318 | G | A | 0.4654 | |
| 319 | C | A | 1.8895 | |
| 320 | L | A | 2.9869 | |
| 321 | F | A | 2.5381 | |
| 322 | P | A | 0.4913 | |
| 323 | Q | A | -0.8762 | |
| 324 | S | A | -0.4740 | |
| 325 | L | A | 0.6426 | |
| 326 | E | A | -0.5441 | |
| 327 | L | A | 0.6736 | |
| 328 | P | A | -0.7081 | |
| 329 | H | A | -1.2597 | |
| 330 | N | A | -1.3490 | |
| 331 | L | A | 0.0911 | |
| 332 | Q | A | -0.8915 | |
| 333 | A | A | -0.3834 | |
| 334 | S | A | -0.4231 | |
| 335 | S | A | -0.2561 | |
| 336 | S | A | -0.1302 | |
| 337 | S | A | 0.2912 | |
| 338 | L | A | 1.1579 | |
| 339 | P | A | 0.1940 | |
| 340 | S | A | -0.3607 | |
| 341 | P | A | -0.6692 | |
| 342 | P | A | -1.0879 | |
| 343 | Q | A | -1.6181 | |
| 344 | P | A | -0.5007 | |
| 345 | G | A | -0.1053 | |
| 346 | W | A | 0.0000 | |
| 347 | S | A | 0.6917 | |
| 348 | C | A | 0.0000 | |
| 349 | P | A | -0.3714 | |
| 350 | S | A | -0.4079 | |
| 351 | C | A | 0.1351 | |
| 352 | T | A | 0.6025 | |
| 353 | F | A | 1.1501 | |
| 354 | I | A | 1.9325 | |
| 355 | N | A | 0.0000 | |
| 356 | A | A | -0.6620 | |
| 357 | S | A | -1.1270 | |
| 358 | N | A | -1.8374 | |
| 359 | R | A | -1.8545 | |
| 360 | P | A | -1.5356 | |
| 361 | G | A | -1.6938 | |
| 362 | C | A | 0.0000 | |
| 363 | E | A | -1.5437 | |
| 364 | M | A | -0.2659 | |
| 365 | C | A | -0.1132 | |
| 366 | S | A | -1.1164 | |
| 367 | T | A | -1.1301 | |
| 368 | Q | A | -1.8232 | |
| 369 | R | A | -1.3642 | |
| 370 | P | A | -0.5055 | |
| 371 | C | A | 0.2015 | |
| 372 | A | A | -0.0282 | |
| 373 | W | A | -0.2600 | |
| 374 | D | A | -0.8429 | |
| 375 | P | A | -0.4028 | |
| 376 | L | A | 0.9284 | |
| 377 | T | A | 0.1264 | |
| 378 | A | A | -0.0942 | |
| 379 | T | A | 0.1897 | |
| 380 | S | A | -0.0323 | |
| 381 | T | A | -0.1978 |
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 | 0.0359 | 6.3201 | View | CSV | PDB |
| 4.5 | -0.0305 | 6.3201 | View | CSV | PDB |
| 5.0 | -0.1134 | 6.3201 | View | CSV | PDB |
| 5.5 | -0.1977 | 6.3201 | View | CSV | PDB |
| 6.0 | -0.2692 | 6.3201 | View | CSV | PDB |
| 6.5 | -0.318 | 6.3201 | View | CSV | PDB |
| 7.0 | -0.3436 | 6.3201 | View | CSV | PDB |
| 7.5 | -0.3532 | 6.3201 | View | CSV | PDB |
| 8.0 | -0.3539 | 6.3201 | View | CSV | PDB |
| 8.5 | -0.3476 | 6.3201 | View | CSV | PDB |
| 9.0 | -0.3339 | 6.3201 | 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