| Chain sequence(s) | MAAAAAAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS 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 (00:09:49)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/1f50fa096d8e6/tmp/folded.pdb (00:09:49)
[INFO] Main: Simulation completed successfully. (00:16:17)
|
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 | 1.1055 | |
| 2 | A | A | 0.6258 | |
| 3 | A | A | 0.4255 | |
| 4 | A | A | 0.3000 | |
| 5 | A | A | 0.0899 | |
| 6 | A | A | -0.1061 | |
| 7 | A | A | -0.3808 | |
| 8 | G | A | -0.8137 | |
| 9 | P | A | -1.1017 | |
| 10 | E | A | -0.9592 | |
| 11 | M | A | -0.0167 | |
| 12 | V | A | -0.3715 | |
| 13 | R | A | -1.7411 | |
| 14 | G | A | -1.1951 | |
| 15 | Q | A | -0.9597 | |
| 16 | V | A | -0.1399 | |
| 17 | F | A | 0.0000 | |
| 18 | D | A | -1.9239 | |
| 19 | V | A | 0.0000 | |
| 20 | G | A | -1.6863 | |
| 21 | P | A | -0.9998 | |
| 22 | R | A | -0.6593 | |
| 23 | Y | A | 0.0000 | |
| 24 | T | A | -1.2391 | |
| 25 | N | A | -1.3813 | |
| 26 | L | A | -0.1824 | |
| 27 | S | A | 0.1319 | |
| 28 | Y | A | 0.4146 | |
| 29 | I | A | 0.5928 | |
| 30 | G | A | -0.4540 | |
| 31 | E | A | -1.7518 | |
| 32 | G | A | -1.2727 | |
| 33 | A | A | -0.4516 | |
| 34 | Y | A | -0.3348 | |
| 35 | G | A | -0.7536 | |
| 36 | M | A | 0.0000 | |
| 37 | V | A | 0.0837 | |
| 38 | C | A | 0.0000 | |
| 39 | S | A | 0.0000 | |
| 40 | A | A | 0.0000 | |
| 41 | Y | A | -0.1939 | |
| 42 | D | A | 0.0000 | |
| 43 | N | A | -0.7488 | |
| 44 | L | A | 0.3413 | |
| 45 | N | A | -1.0621 | |
| 46 | K | A | -1.2682 | |
| 47 | V | A | 0.3587 | |
| 48 | R | A | -0.3358 | |
| 49 | V | A | 0.0000 | |
| 50 | A | A | -0.1636 | |
| 51 | I | A | 0.0000 | |
| 52 | K | A | -0.3085 | |
| 53 | K | A | 0.0000 | |
| 54 | I | A | 0.0000 | |
| 55 | S | A | -1.0025 | |
| 56 | P | A | 0.0000 | |
| 57 | F | A | 0.0000 | |
| 58 | E | A | -2.9358 | |
| 59 | H | A | -2.4166 | |
| 60 | Q | A | -2.5998 | |
| 61 | T | A | -1.2311 | |
| 62 | Y | A | -0.7554 | |
| 63 | C | A | 0.0000 | |
| 64 | Q | A | -1.1056 | |
| 65 | R | A | -0.4127 | |
| 66 | T | A | 0.0000 | |
| 67 | L | A | 0.0000 | |
| 68 | R | A | 0.0000 | |
| 69 | E | A | 0.0000 | |
| 70 | I | A | 0.0000 | |
| 71 | K | A | -0.8283 | |
| 72 | I | A | 0.0000 | |
| 73 | L | A | 0.0000 | |
| 74 | L | A | -1.1199 | |
| 75 | R | A | -2.3086 | |
| 76 | F | A | 0.0000 | |
| 77 | R | A | -2.4406 | |
| 78 | H | A | -1.6800 | |
| 79 | E | A | -2.4591 | |
| 80 | N | A | 0.0000 | |
| 81 | I | A | 0.0000 | |
| 82 | I | A | 0.0000 | |
| 83 | G | A | -1.3863 | |
| 84 | I | A | -0.9884 | |
| 85 | N | A | -1.3537 | |
| 86 | D | A | -0.8182 | |
| 87 | I | A | 0.0000 | |
| 88 | I | A | -0.0529 | |
| 89 | R | A | 0.0000 | |
| 90 | A | A | -1.1742 | |
| 91 | P | A | -0.6539 | |
| 92 | T | A | -0.8826 | |
| 93 | I | A | -1.6612 | |
| 94 | E | A | -2.5767 | |
| 95 | Q | A | -2.5129 | |
| 96 | M | A | 0.0000 | |
| 97 | K | A | -2.6783 | |
| 98 | D | A | -1.3906 | |
| 99 | V | A | 0.0000 | |
| 100 | Y | A | 0.0000 | |
| 101 | I | A | 0.0000 | |
| 102 | V | A | 0.0000 | |
| 103 | Q | A | -0.7825 | |
| 104 | D | A | -0.7653 | |
| 105 | L | A | -0.1758 | |
| 106 | M | A | 0.0000 | |
| 107 | E | A | -1.7418 | |
| 108 | T | A | -0.9945 | |
| 109 | D | A | 0.0000 | |
| 110 | L | A | 0.0000 | |
| 111 | Y | A | -0.7565 | |
| 112 | K | A | -1.9470 | |
| 113 | L | A | -1.4343 | |
| 114 | L | A | 0.0000 | |
| 115 | K | A | -2.8519 | |
| 116 | T | A | -1.9090 | |
| 117 | Q | A | -2.3087 | |
| 118 | H | A | -1.9338 | |
| 119 | L | A | -1.2835 | |
| 120 | S | A | -1.4318 | |
| 121 | N | A | -2.0308 | |
| 122 | D | A | -2.3751 | |
| 123 | H | A | -1.4724 | |
| 124 | I | A | 0.0000 | |
| 125 | C | A | 0.0000 | |
| 126 | Y | A | -0.5916 | |
| 127 | F | A | 0.0000 | |
| 128 | L | A | 0.0000 | |
| 129 | Y | A | 0.0000 | |
| 130 | Q | A | 0.0000 | |
| 131 | I | A | 0.0000 | |
| 132 | L | A | 0.0000 | |
| 133 | R | A | 0.0000 | |
| 134 | G | A | 0.0000 | |
| 135 | L | A | 0.0000 | |
| 136 | K | A | -0.3492 | |
| 137 | Y | A | 0.0000 | |
| 138 | I | A | 0.0000 | |
| 139 | H | A | 0.0000 | |
| 140 | S | A | -0.1825 | |
| 141 | A | A | 0.0000 | |
| 142 | N | A | -0.9116 | |
| 143 | V | A | 0.0000 | |
| 144 | L | A | 0.0000 | |
| 145 | H | A | 0.0000 | |
| 146 | R | A | -0.1837 | |
| 147 | D | A | 0.0000 | |
| 148 | L | A | 0.0000 | |
| 149 | K | A | -0.2122 | |
| 150 | P | A | 0.0000 | |
| 151 | S | A | -0.2768 | |
| 152 | N | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | L | A | -0.4256 | |
| 155 | L | A | 0.0000 | |
| 156 | N | A | -1.1169 | |
| 157 | T | A | -0.7691 | |
| 158 | T | A | -0.3919 | |
| 159 | C | A | -0.4462 | |
| 160 | D | A | -1.1307 | |
| 161 | L | A | 0.0000 | |
| 162 | K | A | -0.8181 | |
| 163 | I | A | 0.0000 | |
| 164 | C | A | -0.2873 | |
| 165 | D | A | -0.6260 | |
| 166 | F | A | 0.0000 | |
| 167 | G | A | 0.0000 | |
| 168 | L | A | 0.1688 | |
| 169 | A | A | 0.0000 | |
| 170 | R | A | -0.4575 | |
| 171 | V | A | -0.6184 | |
| 172 | A | A | 0.0000 | |
| 173 | D | A | -1.4984 | |
| 174 | P | A | -1.9248 | |
| 175 | D | A | -2.6962 | |
| 176 | H | A | -2.4938 | |
| 177 | D | A | -2.0106 | |
| 178 | H | A | -1.7426 | |
| 179 | T | A | -1.1453 | |
| 180 | G | A | -0.7123 | |
| 181 | F | A | -0.2545 | |
| 182 | L | A | 0.2009 | |
| 183 | T | A | -0.4754 | |
| 184 | E | A | -1.2288 | |
| 185 | Y | A | 0.0309 | |
| 186 | V | A | 1.3201 | |
| 187 | A | A | 0.5320 | |
| 188 | T | A | 0.0882 | |
| 189 | R | A | -0.6182 | |
| 190 | W | A | -0.3064 | |
| 191 | Y | A | 0.0000 | |
| 192 | R | A | 0.0000 | |
| 193 | A | A | 0.0000 | |
| 194 | P | A | 0.0000 | |
| 195 | E | A | 0.0000 | |
| 196 | I | A | 0.0000 | |
| 197 | M | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | N | A | -0.2768 | |
| 200 | S | A | 0.0000 | |
| 201 | K | A | -1.4117 | |
| 202 | G | A | 0.0000 | |
| 203 | Y | A | -1.1158 | |
| 204 | T | A | -1.1596 | |
| 205 | K | A | -1.3086 | |
| 206 | S | A | -1.2075 | |
| 207 | I | A | 0.0000 | |
| 208 | D | A | 0.0000 | |
| 209 | I | A | 0.0000 | |
| 210 | W | A | 0.0000 | |
| 211 | S | A | 0.0000 | |
| 212 | V | A | 0.0000 | |
| 213 | G | A | 0.0000 | |
| 214 | C | A | 0.0000 | |
| 215 | I | A | 0.0000 | |
| 216 | L | A | 0.0000 | |
| 217 | A | A | 0.0000 | |
| 218 | E | A | 0.0000 | |
| 219 | M | A | 0.0000 | |
| 220 | L | A | -0.7456 | |
| 221 | S | A | -1.0239 | |
| 222 | N | A | -1.8862 | |
| 223 | R | A | -2.2159 | |
| 224 | P | A | -0.8474 | |
| 225 | I | A | -0.2631 | |
| 226 | F | A | 0.0000 | |
| 227 | P | A | -0.8684 | |
| 228 | G | A | 0.0000 | |
| 229 | K | A | -2.1580 | |
| 230 | H | A | -1.6074 | |
| 231 | Y | A | -0.6530 | |
| 232 | L | A | -0.1503 | |
| 233 | D | A | -1.1594 | |
| 234 | Q | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | N | A | -0.7396 | |
| 237 | H | A | -0.7648 | |
| 238 | I | A | 0.0000 | |
| 239 | L | A | 0.0000 | |
| 240 | G | A | -1.1469 | |
| 241 | I | A | -0.7007 | |
| 242 | L | A | 0.0000 | |
| 243 | G | A | 0.0000 | |
| 244 | S | A | -1.3309 | |
| 245 | P | A | -1.2619 | |
| 246 | S | A | -1.5774 | |
| 247 | Q | A | -2.3507 | |
| 248 | E | A | -2.9013 | |
| 249 | D | A | -2.1308 | |
| 250 | L | A | 0.0000 | |
| 251 | N | A | -1.7834 | |
| 252 | C | A | -0.4659 | |
| 253 | I | A | 0.0000 | |
| 254 | I | A | 1.6931 | |
| 255 | N | A | 0.3582 | |
| 256 | L | A | 0.5885 | |
| 257 | K | A | -1.0978 | |
| 258 | A | A | 0.0000 | |
| 259 | R | A | -0.5559 | |
| 260 | N | A | -1.0902 | |
| 261 | Y | A | -0.3163 | |
| 262 | L | A | 0.0000 | |
| 263 | L | A | 0.4704 | |
| 264 | S | A | 0.1359 | |
| 265 | L | A | 0.0183 | |
| 266 | P | A | -0.5761 | |
| 267 | H | A | -1.7257 | |
| 268 | K | A | -2.2613 | |
| 269 | N | A | -2.6171 | |
| 270 | K | A | -2.4367 | |
| 271 | V | A | -1.3698 | |
| 272 | P | A | -1.5122 | |
| 273 | W | A | 0.0000 | |
| 274 | N | A | -2.5544 | |
| 275 | R | A | -2.4395 | |
| 276 | L | A | -0.9945 | |
| 277 | F | A | 0.0000 | |
| 278 | P | A | -1.9305 | |
| 279 | N | A | -2.0317 | |
| 280 | A | A | -1.7498 | |
| 281 | D | A | -1.8990 | |
| 282 | S | A | -1.7674 | |
| 283 | K | A | -1.9537 | |
| 284 | A | A | 0.0000 | |
| 285 | L | A | 0.0000 | |
| 286 | D | A | -2.0804 | |
| 287 | L | A | 0.0000 | |
| 288 | L | A | 0.0000 | |
| 289 | D | A | -1.4704 | |
| 290 | K | A | -1.7194 | |
| 291 | M | A | 0.0000 | |
| 292 | L | A | 0.0000 | |
| 293 | T | A | -0.8198 | |
| 294 | F | A | -0.4678 | |
| 295 | N | A | 0.0000 | |
| 296 | P | A | -1.2798 | |
| 297 | H | A | -1.9633 | |
| 298 | K | A | -2.4848 | |
| 299 | R | A | 0.0000 | |
| 300 | I | A | -2.0469 | |
| 301 | E | A | -3.1173 | |
| 302 | V | A | 0.0000 | |
| 303 | E | A | -2.5007 | |
| 304 | Q | A | -2.3964 | |
| 305 | A | A | 0.0000 | |
| 306 | L | A | 0.0000 | |
| 307 | A | A | -1.1825 | |
| 308 | H | A | 0.0000 | |
| 309 | P | A | -1.3357 | |
| 310 | Y | A | 0.0000 | |
| 311 | L | A | 0.0000 | |
| 312 | E | A | -2.3306 | |
| 313 | Q | A | -2.0843 | |
| 314 | Y | A | -0.9915 | |
| 315 | Y | A | -1.3238 | |
| 316 | D | A | -1.8778 | |
| 317 | P | A | -1.2383 | |
| 318 | S | A | -1.4839 | |
| 319 | D | A | -1.9981 | |
| 320 | E | A | 0.0000 | |
| 321 | P | A | -0.5231 | |
| 322 | I | A | 0.9899 | |
| 323 | A | A | -0.5797 | |
| 324 | E | A | -1.5483 | |
| 325 | A | A | -0.9279 | |
| 326 | P | A | -0.9165 | |
| 327 | F | A | 0.0000 | |
| 328 | K | A | -2.4193 | |
| 329 | F | A | 0.0000 | |
| 330 | D | A | -2.4268 | |
| 331 | M | A | -1.8218 | |
| 332 | E | A | -3.0246 | |
| 333 | L | A | 0.0000 | |
| 334 | D | A | -3.2080 | |
| 335 | D | A | -3.1057 | |
| 336 | L | A | -2.2613 | |
| 337 | P | A | -2.1560 | |
| 338 | K | A | -2.9405 | |
| 339 | E | A | -3.3306 | |
| 340 | K | A | -2.4877 | |
| 341 | L | A | 0.0000 | |
| 342 | K | A | -2.7689 | |
| 343 | E | A | -2.5913 | |
| 344 | L | A | -1.7470 | |
| 345 | I | A | 0.0000 | |
| 346 | F | A | -1.4549 | |
| 347 | E | A | -2.5162 | |
| 348 | E | A | -1.8495 | |
| 349 | T | A | 0.0000 | |
| 350 | A | A | -1.3253 | |
| 351 | R | A | -2.2042 | |
| 352 | F | A | -0.7499 | |
| 353 | Q | A | -0.6684 | |
| 354 | P | A | -0.6358 | |
| 355 | G | A | -0.7595 | |
| 356 | Y | A | -0.4755 | |
| 357 | R | A | -1.7959 | |
| 358 | S | A | -1.1411 |
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 | -0.6117 | 3.0154 | View | CSV | PDB |
| 4.5 | -0.6734 | 2.8911 | View | CSV | PDB |
| 5.0 | -0.7485 | 2.7409 | View | CSV | PDB |
| 5.5 | -0.8224 | 2.5871 | View | CSV | PDB |
| 6.0 | -0.8786 | 2.4509 | View | CSV | PDB |
| 6.5 | -0.9071 | 2.5077 | View | CSV | PDB |
| 7.0 | -0.911 | 2.5862 | View | CSV | PDB |
| 7.5 | -0.9008 | 2.6589 | View | CSV | PDB |
| 8.0 | -0.8831 | 2.7266 | View | CSV | PDB |
| 8.5 | -0.859 | 2.7918 | View | CSV | PDB |
| 9.0 | -0.8269 | 2.8557 | 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