| Chain sequence(s) | MFPEPPTLGSPAPKTPPDSSRIRQGAVPAWVLATIVLGSGLLVFSSCFCLYRKRCRRRMGKKSQAQAQVHLQEVKELGRSYIDKVQPEIEELDRSPSMPGQQVSDKHQLGRLQYSLDYDFQTGQLLVGILQAQGLAALDLGGSSDPYVSVYLLPDKRRRHETKVHRQTLNPHFGETFAFKVPYVELGGRVLVMAVYDFDRFSRNDAIGEVRVPMSSVNLGRPVQAWRELQVAPKEEQEKLGDICFSLRYVPTAGKLTVIVLEAKNLKKMDVGGLSDPYVKVHLLQGGKKVRKKKTTIKKNTLNPYYNEAFSFEVPCDQVQKVQVELTVLDYDKLGKNEAIGRVAVGAAVGGAGLRHWADMLANPRRPIAQWHSLRPPDRARPIPAP 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:17:21)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b653d5e31b68ff/tmp/folded.pdb (00:17:21)
[INFO] Main: Simulation completed successfully. (00:22:29)
|
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 | 1.7539 | |
| 2 | F | A | 1.8348 | |
| 3 | P | A | -0.0382 | |
| 4 | E | A | -1.5356 | |
| 5 | P | A | -0.9036 | |
| 6 | P | A | -0.5822 | |
| 7 | T | A | 0.1396 | |
| 8 | L | A | 1.1170 | |
| 9 | G | A | 0.0701 | |
| 10 | S | A | -0.2144 | |
| 11 | P | A | -0.5214 | |
| 12 | A | A | -0.7229 | |
| 13 | P | A | -1.1797 | |
| 14 | K | A | -1.9723 | |
| 15 | T | A | -1.3658 | |
| 16 | P | A | -1.2962 | |
| 17 | P | A | -1.5499 | |
| 18 | D | A | -2.4605 | |
| 19 | S | A | -1.3800 | |
| 20 | S | A | -1.5072 | |
| 21 | R | A | -2.0319 | |
| 22 | I | A | -0.2385 | |
| 23 | R | A | -2.1435 | |
| 24 | Q | A | -1.7759 | |
| 25 | G | A | -0.8403 | |
| 26 | A | A | 0.0820 | |
| 27 | V | A | 1.7414 | |
| 28 | P | A | 1.2213 | |
| 29 | A | A | 1.3192 | |
| 30 | W | A | 2.2590 | |
| 31 | V | A | 2.5080 | |
| 32 | L | A | 2.8608 | |
| 33 | A | A | 2.4872 | |
| 34 | T | A | 2.5970 | |
| 35 | I | A | 3.8375 | |
| 36 | V | A | 4.0457 | |
| 37 | L | A | 3.6864 | |
| 38 | G | A | 2.9760 | |
| 39 | S | A | 2.9328 | |
| 40 | G | A | 3.2119 | |
| 41 | L | A | 3.9997 | |
| 42 | L | A | 3.8501 | |
| 43 | V | A | 3.6729 | |
| 44 | F | A | 4.0412 | |
| 45 | S | A | 3.0254 | |
| 46 | S | A | 2.4142 | |
| 47 | C | A | 2.6568 | |
| 48 | F | A | 2.5908 | |
| 49 | C | A | 1.1466 | |
| 50 | L | A | 0.6823 | |
| 51 | Y | A | 0.2257 | |
| 52 | R | A | -2.2801 | |
| 53 | K | A | -3.0795 | |
| 54 | R | A | -3.2152 | |
| 55 | C | A | -2.7077 | |
| 56 | R | A | -4.2364 | |
| 57 | R | A | -4.9712 | |
| 58 | R | A | -4.5227 | |
| 59 | M | A | -2.6747 | |
| 60 | G | A | -3.5332 | |
| 61 | K | A | -4.3580 | |
| 62 | K | A | -3.8993 | |
| 63 | S | A | -3.0048 | |
| 64 | Q | A | -2.8351 | |
| 65 | A | A | -2.1998 | |
| 66 | Q | A | -2.1762 | |
| 67 | A | A | -1.6703 | |
| 68 | Q | A | -1.6124 | |
| 69 | V | A | -0.1166 | |
| 70 | H | A | -1.2756 | |
| 71 | L | A | -1.2957 | |
| 72 | Q | A | -1.9485 | |
| 73 | E | A | -2.7189 | |
| 74 | V | A | 0.0000 | |
| 75 | K | A | -2.8556 | |
| 76 | E | A | -3.3601 | |
| 77 | L | A | -2.0470 | |
| 78 | G | A | 0.0000 | |
| 79 | R | A | -3.4100 | |
| 80 | S | A | -2.2850 | |
| 81 | Y | A | -1.9816 | |
| 82 | I | A | -2.2643 | |
| 83 | D | A | -3.2601 | |
| 84 | K | A | -3.2028 | |
| 85 | V | A | 0.0000 | |
| 86 | Q | A | -2.5149 | |
| 87 | P | A | -2.0403 | |
| 88 | E | A | -2.1982 | |
| 89 | I | A | -0.7773 | |
| 90 | E | A | -2.4491 | |
| 91 | E | A | -2.6929 | |
| 92 | L | A | -1.1061 | |
| 93 | D | A | -2.6588 | |
| 94 | R | A | -2.7588 | |
| 95 | S | A | -1.3476 | |
| 96 | P | A | -0.9029 | |
| 97 | S | A | -0.3868 | |
| 98 | M | A | 0.4450 | |
| 99 | P | A | -0.5193 | |
| 100 | G | A | -1.0444 | |
| 101 | Q | A | -1.5958 | |
| 102 | Q | A | -1.4581 | |
| 103 | V | A | -0.0384 | |
| 104 | S | A | -1.6686 | |
| 105 | D | A | -2.9507 | |
| 106 | K | A | -3.1027 | |
| 107 | H | A | -2.8334 | |
| 108 | Q | A | -2.9112 | |
| 109 | L | A | -1.8255 | |
| 110 | G | A | -2.2151 | |
| 111 | R | A | -3.0405 | |
| 112 | L | A | 0.0000 | |
| 113 | Q | A | -1.2307 | |
| 114 | Y | A | 0.0000 | |
| 115 | S | A | -0.4774 | |
| 116 | L | A | 0.0000 | |
| 117 | D | A | -1.3137 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | -0.7087 | |
| 120 | F | A | 0.9041 | |
| 121 | Q | A | -0.5727 | |
| 122 | T | A | -0.6802 | |
| 123 | G | A | -0.4438 | |
| 124 | Q | A | -0.9539 | |
| 125 | L | A | 0.0000 | |
| 126 | L | A | -0.3482 | |
| 127 | V | A | 0.0000 | |
| 128 | G | A | 0.0000 | |
| 129 | I | A | 0.0000 | |
| 130 | L | A | -0.5672 | |
| 131 | Q | A | -1.4662 | |
| 132 | A | A | 0.0000 | |
| 133 | Q | A | -1.9856 | |
| 134 | G | A | -1.3758 | |
| 135 | L | A | 0.0000 | |
| 136 | A | A | -0.9374 | |
| 137 | A | A | 0.0894 | |
| 138 | L | A | -0.0144 | |
| 139 | D | A | -1.0322 | |
| 140 | L | A | 0.8055 | |
| 141 | G | A | -0.5989 | |
| 142 | G | A | -0.7095 | |
| 143 | S | A | -1.1290 | |
| 144 | S | A | 0.0000 | |
| 145 | D | A | 0.0000 | |
| 146 | P | A | 0.0000 | |
| 147 | Y | A | 0.0000 | |
| 148 | V | A | 0.0000 | |
| 149 | S | A | 0.0000 | |
| 150 | V | A | 0.0000 | |
| 151 | Y | A | -1.7722 | |
| 152 | L | A | 0.0000 | |
| 153 | L | A | -1.0371 | |
| 154 | P | A | -1.1553 | |
| 155 | D | A | -2.3026 | |
| 156 | K | A | -3.4126 | |
| 157 | R | A | -3.9364 | |
| 158 | R | A | -3.8413 | |
| 159 | R | A | -3.3228 | |
| 160 | H | A | -2.1486 | |
| 161 | E | A | -2.0957 | |
| 162 | T | A | 0.0000 | |
| 163 | K | A | -2.0830 | |
| 164 | V | A | -0.9190 | |
| 165 | H | A | -1.7305 | |
| 166 | R | A | -2.3218 | |
| 167 | Q | A | -2.4604 | |
| 168 | T | A | -1.6341 | |
| 169 | L | A | -1.0954 | |
| 170 | N | A | -2.1106 | |
| 171 | P | A | 0.0000 | |
| 172 | H | A | -1.8665 | |
| 173 | F | A | 0.0000 | |
| 174 | G | A | -1.0309 | |
| 175 | E | A | -0.9603 | |
| 176 | T | A | -0.1105 | |
| 177 | F | A | -0.1832 | |
| 178 | A | A | -0.4854 | |
| 179 | F | A | 0.0000 | |
| 180 | K | A | -1.8335 | |
| 181 | V | A | 0.0000 | |
| 182 | P | A | -0.1482 | |
| 183 | Y | A | 0.7356 | |
| 184 | V | A | 1.0181 | |
| 185 | E | A | -1.1067 | |
| 186 | L | A | 0.0000 | |
| 187 | G | A | -0.7188 | |
| 188 | G | A | -0.9278 | |
| 189 | R | A | -0.8319 | |
| 190 | V | A | -0.3226 | |
| 191 | L | A | 0.0000 | |
| 192 | V | A | 0.0000 | |
| 193 | M | A | 0.0000 | |
| 194 | A | A | 0.0000 | |
| 195 | V | A | 0.0000 | |
| 196 | Y | A | -0.2763 | |
| 197 | D | A | 0.0000 | |
| 198 | F | A | -1.1867 | |
| 199 | D | A | -1.8628 | |
| 200 | R | A | -2.1383 | |
| 201 | F | A | -1.7336 | |
| 202 | S | A | -1.9179 | |
| 203 | R | A | -2.7072 | |
| 204 | N | A | -2.1685 | |
| 205 | D | A | -2.1443 | |
| 206 | A | A | -0.4487 | |
| 207 | I | A | 0.0000 | |
| 208 | G | A | 0.0000 | |
| 209 | E | A | 0.0000 | |
| 210 | V | A | 0.0000 | |
| 211 | R | A | -1.5358 | |
| 212 | V | A | 0.0000 | |
| 213 | P | A | -0.5981 | |
| 214 | M | A | 0.0000 | |
| 215 | S | A | -0.9349 | |
| 216 | S | A | -0.5505 | |
| 217 | V | A | -0.8642 | |
| 218 | N | A | -1.7952 | |
| 219 | L | A | 0.0000 | |
| 220 | G | A | -1.6786 | |
| 221 | R | A | -2.6621 | |
| 222 | P | A | -1.7950 | |
| 223 | V | A | -1.1861 | |
| 224 | Q | A | -1.2325 | |
| 225 | A | A | -0.4872 | |
| 226 | W | A | -1.0676 | |
| 227 | R | A | -2.4350 | |
| 228 | E | A | -3.1460 | |
| 229 | L | A | 0.0000 | |
| 230 | Q | A | -1.5353 | |
| 231 | V | A | 0.4964 | |
| 232 | A | A | -0.4778 | |
| 233 | P | A | -1.5355 | |
| 234 | K | A | -3.3258 | |
| 235 | E | A | -4.3104 | |
| 236 | E | A | -4.8660 | |
| 237 | Q | A | -4.5797 | |
| 238 | E | A | -4.4845 | |
| 239 | K | A | -3.9305 | |
| 240 | L | A | 0.0000 | |
| 241 | G | A | 0.0000 | |
| 242 | D | A | -1.4114 | |
| 243 | I | A | 0.0000 | |
| 244 | C | A | 0.0000 | |
| 245 | F | A | 0.0000 | |
| 246 | S | A | 0.0000 | |
| 247 | L | A | 0.0000 | |
| 248 | R | A | -1.8328 | |
| 249 | Y | A | 0.0000 | |
| 250 | V | A | -1.2230 | |
| 251 | P | A | 0.0000 | |
| 252 | T | A | -0.6055 | |
| 253 | A | A | -0.5291 | |
| 254 | G | A | -1.2665 | |
| 255 | K | A | -1.7768 | |
| 256 | L | A | 0.0000 | |
| 257 | T | A | 0.0000 | |
| 258 | V | A | 0.0000 | |
| 259 | I | A | -0.0820 | |
| 260 | V | A | 0.0000 | |
| 261 | L | A | -0.1618 | |
| 262 | E | A | -0.5098 | |
| 263 | A | A | 0.0000 | |
| 264 | K | A | -1.6954 | |
| 265 | N | A | -2.4072 | |
| 266 | L | A | 0.0000 | |
| 267 | K | A | -2.3891 | |
| 268 | K | A | -2.0233 | |
| 269 | M | A | -1.3417 | |
| 270 | D | A | -1.5761 | |
| 271 | V | A | 0.5686 | |
| 272 | G | A | -0.5156 | |
| 273 | G | A | -0.7362 | |
| 274 | L | A | -1.2963 | |
| 275 | S | A | 0.0000 | |
| 276 | D | A | 0.0000 | |
| 277 | P | A | 0.0000 | |
| 278 | Y | A | 0.0000 | |
| 279 | V | A | 0.0000 | |
| 280 | K | A | -1.8611 | |
| 281 | V | A | 0.0000 | |
| 282 | H | A | 0.0000 | |
| 283 | L | A | 0.0000 | |
| 284 | L | A | -1.7590 | |
| 285 | Q | A | -2.2442 | |
| 286 | G | A | -1.9175 | |
| 287 | G | A | -1.9883 | |
| 288 | K | A | -2.5247 | |
| 289 | K | A | -2.1137 | |
| 290 | V | A | -0.9440 | |
| 291 | R | A | -1.9228 | |
| 292 | K | A | -2.7845 | |
| 293 | K | A | -2.5469 | |
| 294 | K | A | -2.4881 | |
| 295 | T | A | 0.0000 | |
| 296 | T | A | -0.6106 | |
| 297 | I | A | -0.4766 | |
| 298 | K | A | -1.1611 | |
| 299 | K | A | -2.2553 | |
| 300 | N | A | -2.5724 | |
| 301 | T | A | -1.6735 | |
| 302 | L | A | -1.6227 | |
| 303 | N | A | -1.7456 | |
| 304 | P | A | 0.0000 | |
| 305 | Y | A | 0.3550 | |
| 306 | Y | A | 0.0000 | |
| 307 | N | A | -1.0108 | |
| 308 | E | A | -0.7967 | |
| 309 | A | A | -0.3543 | |
| 310 | F | A | -0.3668 | |
| 311 | S | A | -0.7003 | |
| 312 | F | A | 0.0000 | |
| 313 | E | A | -2.2360 | |
| 314 | V | A | 0.0000 | |
| 315 | P | A | -1.5050 | |
| 316 | C | A | -1.8964 | |
| 317 | D | A | -2.5386 | |
| 318 | Q | A | -2.3442 | |
| 319 | V | A | 0.0000 | |
| 320 | Q | A | -2.4509 | |
| 321 | K | A | -2.9828 | |
| 322 | V | A | 0.0000 | |
| 323 | Q | A | -1.1950 | |
| 324 | V | A | 0.0000 | |
| 325 | E | A | 0.0000 | |
| 326 | L | A | 0.0000 | |
| 327 | T | A | 0.0000 | |
| 328 | V | A | 0.0000 | |
| 329 | L | A | 0.0000 | |
| 330 | D | A | 0.0000 | |
| 331 | Y | A | -1.5220 | |
| 332 | D | A | -2.3429 | |
| 333 | K | A | -1.7703 | |
| 334 | L | A | -0.2142 | |
| 335 | G | A | -1.4965 | |
| 336 | K | A | -2.7297 | |
| 337 | N | A | -2.4163 | |
| 338 | E | A | -2.4786 | |
| 339 | A | A | -1.5891 | |
| 340 | I | A | 0.0000 | |
| 341 | G | A | 0.0000 | |
| 342 | R | A | -1.2655 | |
| 343 | V | A | 0.0000 | |
| 344 | A | A | -0.1707 | |
| 345 | V | A | 0.0000 | |
| 346 | G | A | 0.0000 | |
| 347 | A | A | -0.5780 | |
| 348 | A | A | -0.2209 | |
| 349 | V | A | 0.3318 | |
| 350 | G | A | -0.4081 | |
| 351 | G | A | -0.9759 | |
| 352 | A | A | -0.4907 | |
| 353 | G | A | 0.0000 | |
| 354 | L | A | -0.2194 | |
| 355 | R | A | -1.0291 | |
| 356 | H | A | 0.0000 | |
| 357 | W | A | 0.0000 | |
| 358 | A | A | 0.0000 | |
| 359 | D | A | -1.0705 | |
| 360 | M | A | 0.0000 | |
| 361 | L | A | 0.0000 | |
| 362 | A | A | -2.0613 | |
| 363 | N | A | -1.8557 | |
| 364 | P | A | -1.7505 | |
| 365 | R | A | -2.4076 | |
| 366 | R | A | -2.7845 | |
| 367 | P | A | -1.5147 | |
| 368 | I | A | -0.7779 | |
| 369 | A | A | -0.1107 | |
| 370 | Q | A | 0.0330 | |
| 371 | W | A | 0.2631 | |
| 372 | H | A | 0.0000 | |
| 373 | S | A | -1.0107 | |
| 374 | L | A | 0.0000 | |
| 375 | R | A | -2.8790 | |
| 376 | P | A | -2.4195 | |
| 377 | P | A | -2.1744 | |
| 378 | D | A | -3.2976 | |
| 379 | R | A | -3.2321 | |
| 380 | A | A | -1.9820 | |
| 381 | R | A | -2.2030 | |
| 382 | P | A | -0.4925 | |
| 383 | I | A | 1.2315 | |
| 384 | P | A | 0.3205 | |
| 385 | A | A | 0.3140 | |
| 386 | P | A | 0.0154 |
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 | -0.8638 | 6.6817 | View | CSV | PDB |
| 4.5 | -0.9281 | 6.6817 | View | CSV | PDB |
| 5.0 | -1.0028 | 6.6817 | View | CSV | PDB |
| 5.5 | -1.0733 | 6.6817 | View | CSV | PDB |
| 6.0 | -1.1222 | 6.6817 | View | CSV | PDB |
| 6.5 | -1.1364 | 6.6817 | View | CSV | PDB |
| 7.0 | -1.1179 | 6.6817 | View | CSV | PDB |
| 7.5 | -1.0789 | 6.6817 | View | CSV | PDB |
| 8.0 | -1.0283 | 6.6817 | View | CSV | PDB |
| 8.5 | -0.9678 | 6.6817 | View | CSV | PDB |
| 9.0 | -0.8984 | 6.6817 | 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