| Chain sequence(s) | MDDDIAALVVDNGSGMCKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEAQSKRGILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRVAPEEHPVLLTEAPLNPKANREKMTQIMFETFNTPAMYVAIQAVLSLYASGRTTGIVMDSGDGVTHTVPIYEGYALPHAILRLDLAGRDLTDYLMKILTERGYSFTTTAEREIVRDIKEKLCYVALDFEQEMATAASSSSLEKSYELPDGQVITIGNERFRCPEALFQPSFLGMESCGIHETTFNSIMKCDVDIRKDLYANTVLSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWISKQEYDESGPSIVHRKCF 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. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:14:33)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/7fa0aa45edb401/tmp/folded.pdb (00:14:33)
[INFO] Main: Simulation completed successfully. (00:20:47)
|
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 | -0.7132 | |
| 2 | D | A | -2.4660 | |
| 3 | D | A | -2.7734 | |
| 4 | D | A | -2.3934 | |
| 5 | I | A | -0.6888 | |
| 6 | A | A | -0.4616 | |
| 7 | A | A | 0.0000 | |
| 8 | L | A | 0.0000 | |
| 9 | V | A | 0.0000 | |
| 10 | V | A | 0.0000 | |
| 11 | D | A | 0.0000 | |
| 12 | N | A | 0.0000 | |
| 13 | G | A | -0.2308 | |
| 14 | S | A | 0.0000 | |
| 15 | G | A | -0.2206 | |
| 16 | M | A | 0.3549 | |
| 17 | C | A | 0.0000 | |
| 18 | K | A | -0.1403 | |
| 19 | A | A | 0.0000 | |
| 20 | G | A | 0.0000 | |
| 21 | F | A | -0.4803 | |
| 22 | A | A | -0.1301 | |
| 23 | G | A | -0.8057 | |
| 24 | D | A | -1.6876 | |
| 25 | D | A | -2.1437 | |
| 26 | A | A | -1.5102 | |
| 27 | P | A | -1.1115 | |
| 28 | R | A | -2.0334 | |
| 29 | A | A | 0.0000 | |
| 30 | V | A | 0.1295 | |
| 31 | F | A | 0.0000 | |
| 32 | P | A | -0.3848 | |
| 33 | S | A | 0.0000 | |
| 34 | I | A | 0.0000 | |
| 35 | V | A | 0.0000 | |
| 36 | G | A | 0.0000 | |
| 37 | R | A | -2.0740 | |
| 38 | P | A | -2.3547 | |
| 39 | R | A | -2.3763 | |
| 40 | H | A | -2.2642 | |
| 41 | Q | A | -2.0586 | |
| 42 | G | A | -0.6172 | |
| 43 | V | A | 0.2098 | |
| 44 | M | A | 0.0000 | |
| 45 | V | A | 1.4492 | |
| 46 | G | A | 0.6000 | |
| 47 | M | A | 0.6616 | |
| 48 | G | A | -0.9585 | |
| 49 | Q | A | -2.2010 | |
| 50 | K | A | -3.2493 | |
| 51 | D | A | -3.2866 | |
| 52 | S | A | -2.0822 | |
| 53 | Y | A | 0.0000 | |
| 54 | V | A | 0.0000 | |
| 55 | G | A | 0.0000 | |
| 56 | D | A | -2.6030 | |
| 57 | E | A | -2.4915 | |
| 58 | A | A | 0.0000 | |
| 59 | Q | A | -1.7032 | |
| 60 | S | A | -1.4891 | |
| 61 | K | A | -1.2385 | |
| 62 | R | A | 0.0000 | |
| 63 | G | A | -0.5927 | |
| 64 | I | A | -0.3884 | |
| 65 | L | A | 0.0000 | |
| 66 | T | A | -1.0495 | |
| 67 | L | A | -0.7021 | |
| 68 | K | A | -1.0023 | |
| 69 | Y | A | -0.3234 | |
| 70 | P | A | 0.0000 | |
| 71 | I | A | 0.0000 | |
| 72 | E | A | -0.9096 | |
| 73 | H | A | -1.0424 | |
| 74 | G | A | -0.3558 | |
| 75 | I | A | 0.0873 | |
| 76 | V | A | -0.0455 | |
| 77 | T | A | -0.3512 | |
| 78 | N | A | -0.8786 | |
| 79 | W | A | -1.1281 | |
| 80 | D | A | -2.1125 | |
| 81 | D | A | 0.0000 | |
| 82 | M | A | 0.0000 | |
| 83 | E | A | -1.7301 | |
| 84 | K | A | -1.4748 | |
| 85 | I | A | 0.0000 | |
| 86 | W | A | 0.0000 | |
| 87 | H | A | -1.4748 | |
| 88 | H | A | 0.0000 | |
| 89 | T | A | 0.0000 | |
| 90 | F | A | 0.0000 | |
| 91 | Y | A | -0.9683 | |
| 92 | N | A | -1.5958 | |
| 93 | E | A | -1.5750 | |
| 94 | L | A | -1.3688 | |
| 95 | R | A | -1.9755 | |
| 96 | V | A | -1.1957 | |
| 97 | A | A | -1.4638 | |
| 98 | P | A | 0.0000 | |
| 99 | E | A | -3.0927 | |
| 100 | E | A | -2.6096 | |
| 101 | H | A | -1.4447 | |
| 102 | P | A | -0.8363 | |
| 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 | 1.1647 | |
| 111 | N | A | 0.2090 | |
| 112 | P | A | -0.6437 | |
| 113 | K | A | -1.8596 | |
| 114 | A | A | -1.2796 | |
| 115 | N | A | -1.0649 | |
| 116 | R | A | 0.0000 | |
| 117 | E | A | -1.4986 | |
| 118 | K | A | -1.2446 | |
| 119 | M | A | 0.0000 | |
| 120 | T | A | 0.0000 | |
| 121 | Q | A | -1.4824 | |
| 122 | I | A | 0.0000 | |
| 123 | M | A | 0.0000 | |
| 124 | F | A | 0.0000 | |
| 125 | E | A | -2.6077 | |
| 126 | T | A | -1.7479 | |
| 127 | F | A | 0.0000 | |
| 128 | N | A | -2.9300 | |
| 129 | T | A | 0.0000 | |
| 130 | P | A | -1.7447 | |
| 131 | A | A | -1.2090 | |
| 132 | M | A | 0.0000 | |
| 133 | Y | A | 0.0000 | |
| 134 | V | A | 0.0000 | |
| 135 | A | A | 0.0000 | |
| 136 | I | A | 0.6879 | |
| 137 | Q | A | 0.0185 | |
| 138 | A | A | 0.0000 | |
| 139 | V | A | 0.4282 | |
| 140 | L | A | 0.0000 | |
| 141 | S | A | 0.0000 | |
| 142 | L | A | 0.0000 | |
| 143 | Y | A | 0.1158 | |
| 144 | A | A | -0.0049 | |
| 145 | S | A | -0.3179 | |
| 146 | G | A | -0.5539 | |
| 147 | R | A | -0.9298 | |
| 148 | T | A | -0.7559 | |
| 149 | T | A | -0.7781 | |
| 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 | -0.5869 | |
| 157 | D | A | -0.9317 | |
| 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 | -0.2305 | |
| 167 | E | A | -1.3917 | |
| 168 | G | A | -0.2839 | |
| 169 | Y | A | 1.0982 | |
| 170 | A | A | 0.0000 | |
| 171 | L | A | -0.0289 | |
| 172 | P | A | -0.1253 | |
| 173 | H | A | -1.3079 | |
| 174 | A | A | 0.0000 | |
| 175 | I | A | 0.0000 | |
| 176 | L | A | -0.3285 | |
| 177 | R | A | -0.6671 | |
| 178 | L | A | 0.0000 | |
| 179 | D | A | -1.5332 | |
| 180 | L | A | 0.0000 | |
| 181 | A | A | 0.0000 | |
| 182 | G | A | 0.0000 | |
| 183 | R | A | -1.0166 | |
| 184 | D | A | -0.8843 | |
| 185 | L | A | 0.0000 | |
| 186 | T | A | 0.0000 | |
| 187 | D | A | -1.2424 | |
| 188 | Y | A | 0.0000 | |
| 189 | L | A | 0.0000 | |
| 190 | M | A | -1.3536 | |
| 191 | K | A | -2.3824 | |
| 192 | I | A | 0.0000 | |
| 193 | L | A | 0.0000 | |
| 194 | T | A | -1.8445 | |
| 195 | E | A | -2.7142 | |
| 196 | R | A | -2.0582 | |
| 197 | G | A | -1.4830 | |
| 198 | Y | A | -0.7580 | |
| 199 | S | A | -0.9011 | |
| 200 | F | A | 0.0000 | |
| 201 | T | A | -0.4557 | |
| 202 | T | A | -0.4409 | |
| 203 | T | A | -0.3888 | |
| 204 | A | A | -0.4832 | |
| 205 | E | A | -0.7518 | |
| 206 | R | A | -0.8840 | |
| 207 | E | A | -0.7686 | |
| 208 | I | A | -0.7677 | |
| 209 | V | A | 0.0000 | |
| 210 | R | A | -1.7648 | |
| 211 | D | A | -1.7958 | |
| 212 | I | A | 0.0000 | |
| 213 | K | A | 0.0000 | |
| 214 | E | A | -2.8606 | |
| 215 | K | A | -2.6828 | |
| 216 | L | A | -1.6257 | |
| 217 | C | A | 0.0000 | |
| 218 | Y | A | -0.4370 | |
| 219 | V | A | 0.0000 | |
| 220 | A | A | 0.0000 | |
| 221 | L | A | -0.9096 | |
| 222 | D | A | -1.7823 | |
| 223 | F | A | 0.0000 | |
| 224 | E | A | -2.6117 | |
| 225 | Q | A | -2.3484 | |
| 226 | E | A | -1.5671 | |
| 227 | M | A | -1.1938 | |
| 228 | A | A | -0.8978 | |
| 229 | T | A | -0.7352 | |
| 230 | A | A | -0.6723 | |
| 231 | A | A | -0.2136 | |
| 232 | S | A | -0.2544 | |
| 233 | S | A | -0.3956 | |
| 234 | S | A | -0.8070 | |
| 235 | S | A | -0.7061 | |
| 236 | L | A | -0.7785 | |
| 237 | E | A | -1.5809 | |
| 238 | K | A | -1.7146 | |
| 239 | S | A | -0.9892 | |
| 240 | Y | A | -1.2804 | |
| 241 | E | A | -2.1011 | |
| 242 | L | A | -1.6573 | |
| 243 | P | A | -1.7037 | |
| 244 | D | A | -2.6106 | |
| 245 | G | A | -2.1848 | |
| 246 | Q | A | -2.0016 | |
| 247 | V | A | -0.7031 | |
| 248 | I | A | 0.0000 | |
| 249 | T | A | -0.6843 | |
| 250 | I | A | 0.0000 | |
| 251 | G | A | 0.0000 | |
| 252 | N | A | -0.9665 | |
| 253 | E | A | 0.0000 | |
| 254 | R | A | -1.1489 | |
| 255 | F | A | 0.0000 | |
| 256 | R | A | -0.7036 | |
| 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 | -0.5689 | |
| 264 | P | A | 0.0000 | |
| 265 | S | A | -0.4815 | |
| 266 | F | A | 0.1965 | |
| 267 | L | A | 0.0013 | |
| 268 | G | A | -0.5623 | |
| 269 | M | A | -0.8611 | |
| 270 | E | A | -1.7645 | |
| 271 | S | A | -1.0062 | |
| 272 | C | A | -0.2694 | |
| 273 | G | A | 0.0000 | |
| 274 | I | A | 0.0000 | |
| 275 | H | A | 0.0000 | |
| 276 | E | A | -0.5248 | |
| 277 | T | A | 0.0000 | |
| 278 | T | A | 0.0000 | |
| 279 | F | A | -0.2786 | |
| 280 | N | A | -0.7325 | |
| 281 | S | A | 0.0000 | |
| 282 | I | A | 0.0000 | |
| 283 | M | A | -0.7319 | |
| 284 | K | A | -1.9681 | |
| 285 | C | A | 0.0000 | |
| 286 | D | A | -1.9923 | |
| 287 | V | A | -0.4653 | |
| 288 | D | A | -2.0527 | |
| 289 | I | A | -1.6685 | |
| 290 | R | A | -1.9559 | |
| 291 | K | A | -3.0692 | |
| 292 | D | A | -2.8067 | |
| 293 | L | A | 0.0000 | |
| 294 | Y | A | 0.0000 | |
| 295 | A | A | -1.9425 | |
| 296 | N | A | -1.3853 | |
| 297 | T | A | 0.0000 | |
| 298 | V | A | 0.0000 | |
| 299 | L | A | 0.0000 | |
| 300 | S | A | 0.0000 | |
| 301 | G | A | 0.0000 | |
| 302 | G | A | -1.0736 | |
| 303 | T | A | 0.0000 | |
| 304 | T | A | 0.0000 | |
| 305 | M | A | -0.5632 | |
| 306 | Y | A | 0.0000 | |
| 307 | P | A | -0.3962 | |
| 308 | G | A | -0.6421 | |
| 309 | I | A | 0.0000 | |
| 310 | A | A | -1.1288 | |
| 311 | D | A | -2.2403 | |
| 312 | R | A | 0.0000 | |
| 313 | M | A | 0.0000 | |
| 314 | Q | A | -1.7229 | |
| 315 | K | A | -1.6561 | |
| 316 | E | A | -0.9324 | |
| 317 | I | A | 0.0000 | |
| 318 | T | A | -0.7764 | |
| 319 | A | A | -0.1057 | |
| 320 | L | A | 0.2998 | |
| 321 | A | A | 0.0000 | |
| 322 | P | A | -0.4877 | |
| 323 | S | A | -0.4783 | |
| 324 | T | A | -0.7825 | |
| 325 | M | A | -1.6448 | |
| 326 | K | A | -2.5321 | |
| 327 | I | A | 0.0000 | |
| 328 | K | A | -1.9114 | |
| 329 | I | A | 0.0000 | |
| 330 | I | A | -0.1800 | |
| 331 | A | A | -0.5374 | |
| 332 | P | A | -0.6468 | |
| 333 | P | A | -1.0107 | |
| 334 | E | A | -1.7410 | |
| 335 | R | A | -1.1644 | |
| 336 | K | A | -1.2685 | |
| 337 | Y | A | -0.7467 | |
| 338 | S | A | 0.0000 | |
| 339 | V | A | 0.0000 | |
| 340 | W | A | 0.0000 | |
| 341 | I | A | -0.2525 | |
| 342 | G | A | 0.0000 | |
| 343 | G | A | 0.0000 | |
| 344 | S | A | 0.0000 | |
| 345 | I | A | 0.5853 | |
| 346 | L | A | 0.0000 | |
| 347 | A | A | 0.0000 | |
| 348 | S | A | 0.0450 | |
| 349 | L | A | 0.4440 | |
| 350 | S | A | -0.4516 | |
| 351 | T | A | -0.5070 | |
| 352 | F | A | 0.0000 | |
| 353 | Q | A | -1.4812 | |
| 354 | Q | A | -1.5925 | |
| 355 | M | A | -0.5647 | |
| 356 | W | A | 0.0000 | |
| 357 | I | A | 0.0000 | |
| 358 | S | A | -1.2943 | |
| 359 | K | A | -2.5773 | |
| 360 | Q | A | -2.9266 | |
| 361 | E | A | -2.5697 | |
| 362 | Y | A | 0.0000 | |
| 363 | D | A | -3.6828 | |
| 364 | E | A | -3.3613 | |
| 365 | S | A | -1.9282 | |
| 366 | G | A | -1.7161 | |
| 367 | P | A | -1.1600 | |
| 368 | S | A | -1.0933 | |
| 369 | I | A | -1.3444 | |
| 370 | V | A | 0.0000 | |
| 371 | H | A | -1.0439 | |
| 372 | R | A | -1.6197 | |
| 373 | K | A | -0.7066 | |
| 374 | C | A | 0.0000 | |
| 375 | F | A | 1.7185 |
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 | -0.5085 | 3.4339 | View | CSV | PDB |
| 4.5 | -0.5768 | 3.4399 | View | CSV | PDB |
| 5.0 | -0.6614 | 3.4466 | View | CSV | PDB |
| 5.5 | -0.75 | 3.4528 | View | CSV | PDB |
| 6.0 | -0.8288 | 3.4606 | View | CSV | PDB |
| 6.5 | -0.887 | 3.4731 | View | CSV | PDB |
| 7.0 | -0.9217 | 3.4906 | View | CSV | PDB |
| 7.5 | -0.9379 | 3.5111 | View | CSV | PDB |
| 8.0 | -0.9414 | 3.5328 | View | CSV | PDB |
| 8.5 | -0.9341 | 3.5547 | View | CSV | PDB |
| 9.0 | -0.9146 | 3.5764 | 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