| Chain sequence(s) | MSEEQFGGDGAAAAATAAVGGSAGEQEGAMVAAAQGAAAAAGSGSGGGSAPGGTEGGSTEAEGAKIDASKNEEDEGHSNSSPRHTEAATAQREEWKMFIGGLSWDTTKKDLKDYFSKFGDVVDCTLKLDPITGRSRGFGFVLFKESESVDKVMDQKEHKLNGKVIDPKRAKAMKTKEPVKKIFVGGLSPDTPEEKIREYFGGFGEVESIELPMDNKTNKRRGFCFITFKEEEPVKKIMEKKYHNVGLSKCEIKVAMSKEQYQQQQQWGSRGGFAGRARGRGGGPSQNWNQGYSNYWNQGYGSYGYNSQGYGGYGGYDYTGYNSYYGYGDYSNQQSGYGKVSRRGGHQNSYKPY 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 (00:05:21)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d0998206d6843f/tmp/folded.pdb (00:05:21)
[INFO] Main: Simulation completed successfully. (00:06:36)
|
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 | 0.5539 | |
| 2 | S | A | -1.0295 | |
| 3 | E | A | -2.9730 | |
| 4 | E | A | -3.0607 | |
| 5 | Q | A | -1.6334 | |
| 6 | F | A | 0.6368 | |
| 7 | G | A | -0.2747 | |
| 8 | G | A | -1.4301 | |
| 9 | D | A | -2.3732 | |
| 10 | G | A | -1.3707 | |
| 11 | A | A | -0.6192 | |
| 12 | A | A | 0.0278 | |
| 13 | A | A | 0.0970 | |
| 14 | A | A | 0.1141 | |
| 15 | A | A | 0.0873 | |
| 16 | T | A | 0.0113 | |
| 17 | A | A | 0.4187 | |
| 18 | A | A | 0.7648 | |
| 19 | V | A | 1.4455 | |
| 20 | G | A | 0.1597 | |
| 21 | G | A | -0.3879 | |
| 22 | S | A | -0.6829 | |
| 23 | A | A | -1.0761 | |
| 24 | G | A | -1.9434 | |
| 25 | E | A | -3.1886 | |
| 26 | Q | A | -3.2067 | |
| 27 | E | A | -3.1269 | |
| 28 | G | A | -2.0845 | |
| 29 | A | A | -0.8066 | |
| 30 | M | A | -0.3447 | |
| 31 | V | A | 0.2604 | |
| 32 | A | A | 0.0602 | |
| 33 | A | A | -0.1960 | |
| 34 | A | A | -0.7675 | |
| 35 | Q | A | -1.3616 | |
| 36 | G | A | -1.0351 | |
| 37 | A | A | -0.3977 | |
| 38 | A | A | -0.1231 | |
| 39 | A | A | 0.0913 | |
| 40 | A | A | 0.0297 | |
| 41 | A | A | -0.2701 | |
| 42 | G | A | -0.6239 | |
| 43 | S | A | -0.6938 | |
| 44 | G | A | -0.8590 | |
| 45 | S | A | -0.8091 | |
| 46 | G | A | -1.0318 | |
| 47 | G | A | -1.0479 | |
| 48 | G | A | -0.8846 | |
| 49 | S | A | -0.5595 | |
| 50 | A | A | -0.3622 | |
| 51 | P | A | -0.5925 | |
| 52 | G | A | -0.8530 | |
| 53 | G | A | -1.1757 | |
| 54 | T | A | -1.3966 | |
| 55 | E | A | -2.2760 | |
| 56 | G | A | -1.6644 | |
| 57 | G | A | -1.2538 | |
| 58 | S | A | -0.9772 | |
| 59 | T | A | -1.2259 | |
| 60 | E | A | -2.2687 | |
| 61 | A | A | -1.7998 | |
| 62 | E | A | -2.3986 | |
| 63 | G | A | -1.6543 | |
| 64 | A | A | -0.9821 | |
| 65 | K | A | -1.1585 | |
| 66 | I | A | 0.3265 | |
| 67 | D | A | -1.4076 | |
| 68 | A | A | -1.0050 | |
| 69 | S | A | -1.9209 | |
| 70 | K | A | -3.3562 | |
| 71 | N | A | -3.6778 | |
| 72 | E | A | -4.2375 | |
| 73 | E | A | -4.5538 | |
| 74 | D | A | -4.3846 | |
| 75 | E | A | -3.5892 | |
| 76 | G | A | -2.4799 | |
| 77 | H | A | -2.3101 | |
| 78 | S | A | -1.8211 | |
| 79 | N | A | -1.8783 | |
| 80 | S | A | -1.4764 | |
| 81 | S | A | -1.4843 | |
| 82 | P | A | -1.7420 | |
| 83 | R | A | -2.7031 | |
| 84 | H | A | -2.3896 | |
| 85 | T | A | -1.8286 | |
| 86 | E | A | -2.4134 | |
| 87 | A | A | -1.4980 | |
| 88 | A | A | -1.7544 | |
| 89 | T | A | -2.1592 | |
| 90 | A | A | -2.0602 | |
| 91 | Q | A | -2.9490 | |
| 92 | R | A | -2.8773 | |
| 93 | E | A | -2.6404 | |
| 94 | E | A | -3.0969 | |
| 95 | W | A | -2.8237 | |
| 96 | K | A | -2.3218 | |
| 97 | M | A | 0.0000 | |
| 98 | F | A | -0.6344 | |
| 99 | I | A | 0.0000 | |
| 100 | G | A | 0.0000 | |
| 101 | G | A | -0.5053 | |
| 102 | L | A | 0.0000 | |
| 103 | S | A | 0.0000 | |
| 104 | W | A | -0.4569 | |
| 105 | D | A | -1.7914 | |
| 106 | T | A | 0.0000 | |
| 107 | T | A | -2.0296 | |
| 108 | K | A | -2.6626 | |
| 109 | K | A | -3.2727 | |
| 110 | D | A | -2.9141 | |
| 111 | L | A | 0.0000 | |
| 112 | K | A | -3.0538 | |
| 113 | D | A | -3.2552 | |
| 114 | Y | A | -2.0040 | |
| 115 | F | A | 0.0000 | |
| 116 | S | A | -2.1507 | |
| 117 | K | A | -2.5200 | |
| 118 | F | A | -1.8862 | |
| 119 | G | A | -2.3677 | |
| 120 | D | A | -2.6741 | |
| 121 | V | A | -1.5741 | |
| 122 | V | A | -0.2554 | |
| 123 | D | A | -0.8052 | |
| 124 | C | A | 0.0000 | |
| 125 | T | A | -0.3115 | |
| 126 | L | A | -0.1826 | |
| 127 | K | A | -0.6970 | |
| 128 | L | A | 0.0553 | |
| 129 | D | A | 0.0000 | |
| 130 | P | A | 0.3037 | |
| 131 | I | A | 1.6043 | |
| 132 | T | A | 0.0289 | |
| 133 | G | A | -0.8120 | |
| 134 | R | A | -1.9368 | |
| 135 | S | A | -1.2765 | |
| 136 | R | A | -1.5403 | |
| 137 | G | A | -0.6592 | |
| 138 | F | A | 0.2456 | |
| 139 | G | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | V | A | 0.0000 | |
| 142 | L | A | -1.1227 | |
| 143 | F | A | 0.0000 | |
| 144 | K | A | -3.1097 | |
| 145 | E | A | -3.5591 | |
| 146 | S | A | -3.1893 | |
| 147 | E | A | -3.3252 | |
| 148 | S | A | 0.0000 | |
| 149 | V | A | 0.0000 | |
| 150 | D | A | -3.7456 | |
| 151 | K | A | -3.2004 | |
| 152 | V | A | 0.0000 | |
| 153 | M | A | -2.8120 | |
| 154 | D | A | -3.3427 | |
| 155 | Q | A | -3.1117 | |
| 156 | K | A | -3.3096 | |
| 157 | E | A | -3.1066 | |
| 158 | H | A | 0.0000 | |
| 159 | K | A | -2.2054 | |
| 160 | L | A | 0.0000 | |
| 161 | N | A | -2.1129 | |
| 162 | G | A | -1.5287 | |
| 163 | K | A | -1.3042 | |
| 164 | V | A | -0.3224 | |
| 165 | I | A | 0.0000 | |
| 166 | D | A | -1.6722 | |
| 167 | P | A | -1.4028 | |
| 168 | K | A | -2.3800 | |
| 169 | R | A | -2.6656 | |
| 170 | A | A | -1.9077 | |
| 171 | K | A | -2.4275 | |
| 172 | A | A | -1.5650 | |
| 173 | M | A | -0.9865 | |
| 174 | K | A | -2.6604 | |
| 175 | T | A | -1.9775 | |
| 176 | K | A | -3.0012 | |
| 177 | E | A | -3.2917 | |
| 178 | P | A | -2.6241 | |
| 179 | V | A | -1.6213 | |
| 180 | K | A | -2.7040 | |
| 181 | K | A | -1.1918 | |
| 182 | I | A | 0.0000 | |
| 183 | F | A | 0.0000 | |
| 184 | V | A | 0.0000 | |
| 185 | G | A | 0.0000 | |
| 186 | G | A | -1.3766 | |
| 187 | L | A | 0.0000 | |
| 188 | S | A | -1.0638 | |
| 189 | P | A | -1.7401 | |
| 190 | D | A | -2.1429 | |
| 191 | T | A | 0.0000 | |
| 192 | P | A | -2.0614 | |
| 193 | E | A | -2.9331 | |
| 194 | E | A | -3.7285 | |
| 195 | K | A | -3.1940 | |
| 196 | I | A | 0.0000 | |
| 197 | R | A | -4.1709 | |
| 198 | E | A | -3.5440 | |
| 199 | Y | A | -1.9558 | |
| 200 | F | A | 0.0000 | |
| 201 | G | A | -2.4588 | |
| 202 | G | A | -1.2804 | |
| 203 | F | A | -1.1173 | |
| 204 | G | A | -2.2230 | |
| 205 | E | A | -3.3901 | |
| 206 | V | A | -2.9600 | |
| 207 | E | A | -3.2365 | |
| 208 | S | A | -1.7204 | |
| 209 | I | A | -1.2160 | |
| 210 | E | A | -0.8274 | |
| 211 | L | A | -0.3688 | |
| 212 | P | A | -0.5598 | |
| 213 | M | A | -1.3860 | |
| 214 | D | A | -2.4070 | |
| 215 | N | A | -2.8802 | |
| 216 | K | A | -2.9474 | |
| 217 | T | A | -2.5901 | |
| 218 | N | A | -3.1115 | |
| 219 | K | A | -3.4049 | |
| 220 | R | A | -2.2569 | |
| 221 | R | A | -1.7243 | |
| 222 | G | A | -1.1768 | |
| 223 | F | A | 0.0000 | |
| 224 | C | A | 0.0000 | |
| 225 | F | A | 0.0000 | |
| 226 | I | A | 0.0000 | |
| 227 | T | A | -1.9322 | |
| 228 | F | A | 0.0000 | |
| 229 | K | A | -3.9038 | |
| 230 | E | A | -4.1011 | |
| 231 | E | A | -3.2480 | |
| 232 | E | A | -3.0429 | |
| 233 | P | A | 0.0000 | |
| 234 | V | A | 0.0000 | |
| 235 | K | A | -3.2501 | |
| 236 | K | A | -2.8328 | |
| 237 | I | A | 0.0000 | |
| 238 | M | A | -2.4415 | |
| 239 | E | A | -3.2892 | |
| 240 | K | A | -3.0138 | |
| 241 | K | A | -2.5967 | |
| 242 | Y | A | -1.7211 | |
| 243 | H | A | 0.0000 | |
| 244 | N | A | -1.6466 | |
| 245 | V | A | 0.0000 | |
| 246 | G | A | -0.5670 | |
| 247 | L | A | 0.5084 | |
| 248 | S | A | -0.8446 | |
| 249 | K | A | -2.0732 | |
| 250 | C | A | 0.0000 | |
| 251 | E | A | -1.9566 | |
| 252 | I | A | -1.2370 | |
| 253 | K | A | -1.0878 | |
| 254 | V | A | 0.0090 | |
| 255 | A | A | 0.0000 | |
| 256 | M | A | -0.0968 | |
| 257 | S | A | -1.0462 | |
| 258 | K | A | -1.9369 | |
| 259 | E | A | -3.2212 | |
| 260 | Q | A | -2.9335 | |
| 261 | Y | A | -2.3745 | |
| 262 | Q | A | -3.2889 | |
| 263 | Q | A | -3.1050 | |
| 264 | Q | A | -2.8013 | |
| 265 | Q | A | -2.7530 | |
| 266 | Q | A | -2.5509 | |
| 267 | W | A | -1.3695 | |
| 268 | G | A | -1.9199 | |
| 269 | S | A | -1.7041 | |
| 270 | R | A | -2.0332 | |
| 271 | G | A | -1.0629 | |
| 272 | G | A | -0.4043 | |
| 273 | F | A | 0.6699 | |
| 274 | A | A | 0.1116 | |
| 275 | G | A | -1.1574 | |
| 276 | R | A | -2.2315 | |
| 277 | A | A | -2.2813 | |
| 278 | R | A | -3.1311 | |
| 279 | G | A | -2.7778 | |
| 280 | R | A | -2.8573 | |
| 281 | G | A | -1.9933 | |
| 282 | G | A | -1.3482 | |
| 283 | G | A | -0.9597 | |
| 284 | P | A | -1.0558 | |
| 285 | S | A | -1.3200 | |
| 286 | Q | A | -1.7715 | |
| 287 | N | A | -1.6938 | |
| 288 | W | A | -0.5878 | |
| 289 | N | A | -1.6762 | |
| 290 | Q | A | -1.5446 | |
| 291 | G | A | -0.8715 | |
| 292 | Y | A | 0.4488 | |
| 293 | S | A | 0.0951 | |
| 294 | N | A | -0.3355 | |
| 295 | Y | A | 0.8481 | |
| 296 | W | A | 0.6235 | |
| 297 | N | A | -1.1286 | |
| 298 | Q | A | -1.3715 | |
| 299 | G | A | -0.7151 | |
| 300 | Y | A | 0.6119 | |
| 301 | G | A | 0.1858 | |
| 302 | S | A | 0.4384 | |
| 303 | Y | A | 1.3159 | |
| 304 | G | A | 0.4469 | |
| 305 | Y | A | 0.6795 | |
| 306 | N | A | -1.0464 | |
| 307 | S | A | -1.2591 | |
| 308 | Q | A | -1.4735 | |
| 309 | G | A | -0.4977 | |
| 310 | Y | A | 0.4869 | |
| 311 | G | A | 0.1123 | |
| 312 | G | A | 0.1777 | |
| 313 | Y | A | 0.6296 | |
| 314 | G | A | 0.1182 | |
| 315 | G | A | -0.1176 | |
| 316 | Y | A | 0.3922 | |
| 317 | D | A | -0.6934 | |
| 318 | Y | A | 0.5972 | |
| 319 | T | A | 0.2159 | |
| 320 | G | A | 0.0208 | |
| 321 | Y | A | 0.4116 | |
| 322 | N | A | -0.5369 | |
| 323 | S | A | 0.3894 | |
| 324 | Y | A | 1.4142 | |
| 325 | Y | A | 1.9011 | |
| 326 | G | A | 1.0977 | |
| 327 | Y | A | 0.7258 | |
| 328 | G | A | -0.4948 | |
| 329 | D | A | -1.1119 | |
| 330 | Y | A | -0.0258 | |
| 331 | S | A | -0.8532 | |
| 332 | N | A | -1.9874 | |
| 333 | Q | A | -2.6653 | |
| 334 | Q | A | -2.3606 | |
| 335 | S | A | -1.0144 | |
| 336 | G | A | -0.4478 | |
| 337 | Y | A | 0.4340 | |
| 338 | G | A | -0.3366 | |
| 339 | K | A | -0.8118 | |
| 340 | V | A | 0.3782 | |
| 341 | S | A | -1.0228 | |
| 342 | R | A | -2.6745 | |
| 343 | R | A | -3.1655 | |
| 344 | G | A | -2.3490 | |
| 345 | G | A | -2.1562 | |
| 346 | H | A | -2.2369 | |
| 347 | Q | A | -2.3773 | |
| 348 | N | A | -2.0614 | |
| 349 | S | A | -1.0284 | |
| 350 | Y | A | 0.0486 | |
| 351 | K | A | -1.0480 | |
| 352 | P | A | -0.1430 | |
| 353 | Y | A | 0.9214 |
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 | -1.0291 | 3.6048 | View | CSV | PDB |
| 4.5 | -1.115 | 3.5592 | View | CSV | PDB |
| 5.0 | -1.2245 | 3.4864 | View | CSV | PDB |
| 5.5 | -1.3341 | 3.3974 | View | CSV | PDB |
| 6.0 | -1.4177 | 3.3616 | View | CSV | PDB |
| 6.5 | -1.4549 | 3.3616 | View | CSV | PDB |
| 7.0 | -1.443 | 3.3616 | View | CSV | PDB |
| 7.5 | -1.3967 | 3.3616 | View | CSV | PDB |
| 8.0 | -1.3324 | 3.3616 | View | CSV | PDB |
| 8.5 | -1.2579 | 3.3616 | View | CSV | PDB |
| 9.0 | -1.1748 | 3.3616 | 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