| Chain sequence(s) | MEEEIAALVIDNGSGMCKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEAQSKRGILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRVAPEEHPVLLTEAPLNPKANREKMTQIMFETFNTPAMYVAIQAVLSLYASGRTTGIVMDSGDGVTHTVPIYEGYALPHAILRLDLAGRDLTDYLMKILTERGYSFTTTAEREIVRDIKEKLCYVALDFEQEMATAASSSSLEKSYELPDGQVITIGNERFRCPEALFQPSFLGMESCGIHETTFNSIMKCDVDIRKDLYANTVLSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWISKQEYDESGPSIVHRKCF 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 globular. Max score is recommended for pH analysis. (00:00:08)
[INFO] FoldX: Starting FoldX energy minimization (00:00:08)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:44)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/9b7bf503f40a92/tmp/folded.pdb (00:11:44)
[INFO] Main: Simulation completed successfully. (00:17:37)
|
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 | -0.6759 | |
| 2 | E | A | -2.4945 | |
| 3 | E | A | -2.8819 | |
| 4 | E | A | -2.3859 | |
| 5 | I | A | -0.6603 | |
| 6 | A | A | -0.4464 | |
| 7 | A | A | 0.0000 | |
| 8 | L | A | 0.0000 | |
| 9 | V | A | 0.0000 | |
| 10 | I | A | 0.0000 | |
| 11 | D | A | 0.0000 | |
| 12 | N | A | 0.0000 | |
| 13 | G | A | -0.3320 | |
| 14 | S | A | 0.0000 | |
| 15 | G | A | -0.4002 | |
| 16 | M | A | 0.2553 | |
| 17 | C | A | 0.0000 | |
| 18 | K | A | -0.1987 | |
| 19 | A | A | 0.0000 | |
| 20 | G | A | 0.0000 | |
| 21 | F | A | -0.4838 | |
| 22 | A | A | -0.0790 | |
| 23 | G | A | -0.7552 | |
| 24 | D | A | -1.6540 | |
| 25 | D | A | -2.1238 | |
| 26 | A | A | -1.4610 | |
| 27 | P | A | -1.1168 | |
| 28 | R | A | -2.1047 | |
| 29 | A | A | 0.0000 | |
| 30 | V | A | 0.0566 | |
| 31 | F | A | 0.0000 | |
| 32 | P | A | -0.4812 | |
| 33 | S | A | 0.0000 | |
| 34 | I | A | 0.0000 | |
| 35 | V | A | 0.0000 | |
| 36 | G | A | 0.0000 | |
| 37 | R | A | -2.0674 | |
| 38 | P | A | -2.3481 | |
| 39 | R | A | -2.4075 | |
| 40 | H | A | -2.2573 | |
| 41 | Q | A | -2.0302 | |
| 42 | G | A | -0.5565 | |
| 43 | V | A | 0.2900 | |
| 44 | M | A | 0.0000 | |
| 45 | V | A | 1.4771 | |
| 46 | G | A | 0.5969 | |
| 47 | M | A | 0.6738 | |
| 48 | G | A | -0.8043 | |
| 49 | Q | A | -2.0026 | |
| 50 | K | A | -2.9289 | |
| 51 | D | A | -3.1244 | |
| 52 | S | A | -2.0447 | |
| 53 | Y | A | 0.0000 | |
| 54 | V | A | 0.0000 | |
| 55 | G | A | 0.0000 | |
| 56 | D | A | -2.8554 | |
| 57 | E | A | -3.0135 | |
| 58 | A | A | 0.0000 | |
| 59 | Q | A | -1.9115 | |
| 60 | S | A | -1.7664 | |
| 61 | K | A | -1.6495 | |
| 62 | R | A | 0.0000 | |
| 63 | G | A | -0.6833 | |
| 64 | I | A | -0.4641 | |
| 65 | L | A | 0.0000 | |
| 66 | T | A | -1.0849 | |
| 67 | L | A | -0.7244 | |
| 68 | K | A | -0.9712 | |
| 69 | Y | A | -0.5602 | |
| 70 | P | A | 0.0000 | |
| 71 | I | A | 0.0000 | |
| 72 | E | A | -1.6424 | |
| 73 | H | A | -1.3560 | |
| 74 | G | A | -0.5527 | |
| 75 | I | A | -0.1589 | |
| 76 | V | A | -0.2714 | |
| 77 | T | A | -0.5863 | |
| 78 | N | A | -1.0752 | |
| 79 | W | A | -1.1811 | |
| 80 | D | A | -2.1464 | |
| 81 | D | A | 0.0000 | |
| 82 | M | A | 0.0000 | |
| 83 | E | A | -1.7757 | |
| 84 | K | A | -1.4909 | |
| 85 | I | A | 0.0000 | |
| 86 | W | A | 0.0000 | |
| 87 | H | A | -1.4969 | |
| 88 | H | A | 0.0000 | |
| 89 | T | A | 0.0000 | |
| 90 | F | A | 0.0000 | |
| 91 | Y | A | -1.0242 | |
| 92 | N | A | -1.7079 | |
| 93 | E | A | -1.8652 | |
| 94 | L | A | 0.0000 | |
| 95 | R | A | -2.0967 | |
| 96 | V | A | -1.2930 | |
| 97 | A | A | -1.4989 | |
| 98 | P | A | 0.0000 | |
| 99 | E | A | -3.1749 | |
| 100 | E | A | -2.6456 | |
| 101 | H | A | -1.2891 | |
| 102 | P | A | -0.8315 | |
| 103 | V | A | 0.0000 | |
| 104 | L | A | 0.0000 | |
| 105 | L | A | 0.0000 | |
| 106 | T | A | 0.0000 | |
| 107 | E | A | 0.0000 | |
| 108 | A | A | 0.0000 | |
| 109 | P | A | 0.0000 | |
| 110 | L | A | 1.1468 | |
| 111 | N | A | 0.1465 | |
| 112 | P | A | -0.6916 | |
| 113 | K | A | -1.9485 | |
| 114 | A | A | -1.3738 | |
| 115 | N | A | -1.1994 | |
| 116 | R | A | -1.4924 | |
| 117 | E | A | -1.6882 | |
| 118 | K | A | -1.4159 | |
| 119 | M | A | 0.0000 | |
| 120 | T | A | 0.0000 | |
| 121 | Q | A | -1.5500 | |
| 122 | I | A | 0.0000 | |
| 123 | M | A | 0.0000 | |
| 124 | F | A | 0.0000 | |
| 125 | E | A | -2.6101 | |
| 126 | T | A | -1.7535 | |
| 127 | F | A | 0.0000 | |
| 128 | N | A | -2.9429 | |
| 129 | T | A | 0.0000 | |
| 130 | P | A | -1.7456 | |
| 131 | A | A | -1.1604 | |
| 132 | M | A | 0.0000 | |
| 133 | Y | A | 0.0000 | |
| 134 | V | A | 0.0000 | |
| 135 | A | A | 0.0000 | |
| 136 | I | A | 0.0000 | |
| 137 | Q | A | -0.0868 | |
| 138 | A | A | 0.0000 | |
| 139 | V | A | 0.3809 | |
| 140 | L | A | 0.0000 | |
| 141 | S | A | 0.0000 | |
| 142 | L | A | 0.0000 | |
| 143 | Y | A | 0.1482 | |
| 144 | A | A | 0.0600 | |
| 145 | S | A | -0.3133 | |
| 146 | G | A | -0.5590 | |
| 147 | R | A | -0.9335 | |
| 148 | T | A | -0.7386 | |
| 149 | T | A | -0.6397 | |
| 150 | G | A | 0.0000 | |
| 151 | I | A | 0.0000 | |
| 152 | V | A | 0.0000 | |
| 153 | M | A | 0.0000 | |
| 154 | D | A | 0.0000 | |
| 155 | S | A | 0.0000 | |
| 156 | G | A | -0.5886 | |
| 157 | D | A | -0.9771 | |
| 158 | G | A | 0.0000 | |
| 159 | V | A | 0.0000 | |
| 160 | T | A | 0.0000 | |
| 161 | H | A | 0.0000 | |
| 162 | T | A | 0.0000 | |
| 163 | V | A | 0.0000 | |
| 164 | P | A | 0.0000 | |
| 165 | I | A | 0.0000 | |
| 166 | Y | A | -0.1123 | |
| 167 | E | A | -1.3657 | |
| 168 | G | A | -0.2521 | |
| 169 | Y | A | 1.1391 | |
| 170 | A | A | 0.0000 | |
| 171 | L | A | 0.0282 | |
| 172 | P | A | -0.1258 | |
| 173 | H | A | -1.2420 | |
| 174 | A | A | 0.0000 | |
| 175 | I | A | 0.0000 | |
| 176 | L | A | -0.2679 | |
| 177 | R | A | -0.5913 | |
| 178 | L | A | 0.0000 | |
| 179 | D | A | -1.4060 | |
| 180 | L | A | 0.0000 | |
| 181 | A | A | 0.0000 | |
| 182 | G | A | 0.0000 | |
| 183 | R | A | -1.1557 | |
| 184 | D | A | -1.0546 | |
| 185 | L | A | 0.0000 | |
| 186 | T | A | 0.0000 | |
| 187 | D | A | -1.3608 | |
| 188 | Y | A | 0.0000 | |
| 189 | L | A | 0.0000 | |
| 190 | M | A | -1.4031 | |
| 191 | K | A | -2.3830 | |
| 192 | I | A | 0.0000 | |
| 193 | L | A | 0.0000 | |
| 194 | T | A | -1.7954 | |
| 195 | E | A | -2.6433 | |
| 196 | R | A | -1.8971 | |
| 197 | G | A | -1.4185 | |
| 198 | Y | A | -0.7217 | |
| 199 | S | A | -0.8827 | |
| 200 | F | A | 0.0000 | |
| 201 | T | A | -0.4458 | |
| 202 | T | A | -0.4383 | |
| 203 | T | A | -0.3788 | |
| 204 | A | A | -0.4774 | |
| 205 | E | A | -0.7251 | |
| 206 | R | A | -0.8365 | |
| 207 | E | A | -0.7070 | |
| 208 | I | A | -0.7267 | |
| 209 | V | A | 0.0000 | |
| 210 | R | A | -1.6084 | |
| 211 | D | A | -1.8080 | |
| 212 | I | A | 0.0000 | |
| 213 | K | A | 0.0000 | |
| 214 | E | A | -2.8475 | |
| 215 | K | A | -2.6846 | |
| 216 | L | A | -1.6557 | |
| 217 | C | A | 0.0000 | |
| 218 | Y | A | -0.3896 | |
| 219 | V | A | 0.0000 | |
| 220 | A | A | 0.0000 | |
| 221 | L | A | -0.8672 | |
| 222 | D | A | -1.6816 | |
| 223 | F | A | -1.4382 | |
| 224 | E | A | -2.4939 | |
| 225 | Q | A | -2.2638 | |
| 226 | E | A | -1.4119 | |
| 227 | M | A | -1.0039 | |
| 228 | A | A | -0.8320 | |
| 229 | T | A | -0.6813 | |
| 230 | A | A | -0.6339 | |
| 231 | A | A | -0.1846 | |
| 232 | S | A | -0.2459 | |
| 233 | S | A | -0.3962 | |
| 234 | S | A | -0.8134 | |
| 235 | S | A | -0.7179 | |
| 236 | L | A | -0.7724 | |
| 237 | E | A | -1.6178 | |
| 238 | K | A | -1.7274 | |
| 239 | S | A | -0.9862 | |
| 240 | Y | A | -1.2866 | |
| 241 | E | A | -2.0943 | |
| 242 | L | A | -1.6576 | |
| 243 | P | A | -1.7056 | |
| 244 | D | A | -2.6105 | |
| 245 | G | A | -2.1831 | |
| 246 | Q | A | -1.9975 | |
| 247 | V | A | -0.6941 | |
| 248 | I | A | 0.0000 | |
| 249 | T | A | -0.6756 | |
| 250 | I | A | 0.0000 | |
| 251 | G | A | 0.0000 | |
| 252 | N | A | -0.7826 | |
| 253 | E | A | 0.0000 | |
| 254 | R | A | -1.0317 | |
| 255 | F | A | 0.0000 | |
| 256 | R | A | -0.2808 | |
| 257 | C | A | 0.0000 | |
| 258 | P | A | 0.0000 | |
| 259 | E | A | 0.0000 | |
| 260 | A | A | 0.0000 | |
| 261 | L | A | 0.0000 | |
| 262 | F | A | 0.0000 | |
| 263 | Q | A | -0.5018 | |
| 264 | P | A | 0.0000 | |
| 265 | S | A | -0.4041 | |
| 266 | F | A | 0.4179 | |
| 267 | L | A | 0.0785 | |
| 268 | G | A | -0.5131 | |
| 269 | M | A | -0.8212 | |
| 270 | E | A | -1.7562 | |
| 271 | S | A | -1.0553 | |
| 272 | C | A | -0.3081 | |
| 273 | G | A | 0.0000 | |
| 274 | I | A | 0.0000 | |
| 275 | H | A | -0.5187 | |
| 276 | E | A | -0.5710 | |
| 277 | T | A | 0.0000 | |
| 278 | T | A | 0.0000 | |
| 279 | F | A | -0.2522 | |
| 280 | N | A | -0.6620 | |
| 281 | S | A | 0.0000 | |
| 282 | I | A | 0.0000 | |
| 283 | M | A | -0.5584 | |
| 284 | K | A | -1.6032 | |
| 285 | C | A | 0.0000 | |
| 286 | D | A | -1.9119 | |
| 287 | V | A | -0.4163 | |
| 288 | D | A | -1.9759 | |
| 289 | I | A | -1.5000 | |
| 290 | R | A | -1.7448 | |
| 291 | K | A | -2.8095 | |
| 292 | D | A | -2.2780 | |
| 293 | L | A | 0.0000 | |
| 294 | Y | A | 0.0000 | |
| 295 | A | A | -1.7245 | |
| 296 | N | A | -1.2113 | |
| 297 | T | A | 0.0000 | |
| 298 | V | A | 0.0000 | |
| 299 | L | A | 0.0000 | |
| 300 | S | A | 0.0000 | |
| 301 | G | A | -0.6728 | |
| 302 | G | A | -0.9304 | |
| 303 | T | A | 0.0000 | |
| 304 | T | A | 0.0000 | |
| 305 | M | A | -0.4942 | |
| 306 | Y | A | 0.0000 | |
| 307 | P | A | -0.5804 | |
| 308 | G | A | -0.6423 | |
| 309 | I | A | 0.0000 | |
| 310 | A | A | -1.1257 | |
| 311 | D | A | -2.2353 | |
| 312 | R | A | 0.0000 | |
| 313 | M | A | 0.0000 | |
| 314 | Q | A | -1.7272 | |
| 315 | K | A | -1.6780 | |
| 316 | E | A | -0.9483 | |
| 317 | I | A | 0.0000 | |
| 318 | T | A | -0.7705 | |
| 319 | A | A | -0.1053 | |
| 320 | L | A | 0.2877 | |
| 321 | A | A | 0.0000 | |
| 322 | P | A | -0.4790 | |
| 323 | S | A | -0.4696 | |
| 324 | T | A | -0.7595 | |
| 325 | M | A | -1.5447 | |
| 326 | K | A | -2.4314 | |
| 327 | I | A | 0.0000 | |
| 328 | K | A | -1.8022 | |
| 329 | I | A | 0.0000 | |
| 330 | I | A | -0.1635 | |
| 331 | A | A | -0.4919 | |
| 332 | P | A | -0.5563 | |
| 333 | P | A | -0.8743 | |
| 334 | E | A | -1.4430 | |
| 335 | R | A | -1.0159 | |
| 336 | K | A | -1.1512 | |
| 337 | Y | A | -0.6505 | |
| 338 | S | A | 0.0000 | |
| 339 | V | A | 0.0000 | |
| 340 | W | A | 0.0000 | |
| 341 | I | A | -0.1406 | |
| 342 | G | A | 0.0000 | |
| 343 | G | A | 0.0000 | |
| 344 | S | A | 0.0000 | |
| 345 | I | A | 0.7134 | |
| 346 | L | A | 0.6156 | |
| 347 | A | A | 0.2768 | |
| 348 | S | A | 0.1060 | |
| 349 | L | A | 0.5113 | |
| 350 | S | A | -0.4561 | |
| 351 | T | A | -0.4909 | |
| 352 | F | A | 0.0000 | |
| 353 | Q | A | -1.5018 | |
| 354 | Q | A | -1.5759 | |
| 355 | M | A | -0.4677 | |
| 356 | W | A | -0.5425 | |
| 357 | I | A | 0.0000 | |
| 358 | S | A | -1.2152 | |
| 359 | K | A | -2.5029 | |
| 360 | Q | A | -2.8779 | |
| 361 | E | A | -2.5176 | |
| 362 | Y | A | 0.0000 | |
| 363 | D | A | -3.6797 | |
| 364 | E | A | -3.3594 | |
| 365 | S | A | -1.9673 | |
| 366 | G | A | -1.7470 | |
| 367 | P | A | -1.2618 | |
| 368 | S | A | -1.2486 | |
| 369 | I | A | 0.0000 | |
| 370 | V | A | 0.0000 | |
| 371 | H | A | -1.2107 | |
| 372 | R | A | -1.7997 | |
| 373 | K | A | -0.9526 | |
| 374 | C | A | 0.0000 | |
| 375 | F | A | 1.5974 |
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 | -0.5154 | 3.192 | View | CSV | PDB |
| 4.5 | -0.586 | 3.1987 | View | CSV | PDB |
| 5.0 | -0.674 | 3.2085 | View | CSV | PDB |
| 5.5 | -0.7649 | 3.2215 | View | CSV | PDB |
| 6.0 | -0.8433 | 3.2417 | View | CSV | PDB |
| 6.5 | -0.8968 | 3.2722 | View | CSV | PDB |
| 7.0 | -0.9229 | 3.3103 | View | CSV | PDB |
| 7.5 | -0.9284 | 3.3521 | View | CSV | PDB |
| 8.0 | -0.9216 | 3.3952 | View | CSV | PDB |
| 8.5 | -0.9054 | 3.4384 | View | CSV | PDB |
| 9.0 | -0.8796 | 3.4811 | 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