| Chain sequence(s) | MSVAGLKKQFHKATQKVSEKVGGAEGTKLDDDFKEMERKVDVTSRAVMEIMTKTIEYLQPNPASRAKLSMINTMSKIRGQEKGPGYPQAEALLAEAMLKFGRELGDDCNFGPALGEVGEAMRELSEVKDSLDMEVKQNFIDPLQNLHDKDLREIQHHLKKLEGRRLDFDYKKKRQGKIPDEELRQALEKFDESKEIAESSMFNLLEMDIEQVSQLSALVQAQLEYHKQAVQILQQVTVRLEERIRQASSQPRREYQPKPRMSLEFATGDGTQPNGGLSHTGTPKPAGVQMDQPCCRALYDFEPENEGELGFKEGDIITLTNQIDENWYEGMLHGQSGFFPINYVEILVALPH 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 partially or entirely disordered. Average 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 (00:19:29)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/12666fa4bc4428/tmp/folded.pdb (00:19:29)
[INFO] Main: Simulation completed successfully. (00:23:23)
|
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 | 1.4957 | |
| 2 | S | A | 1.0006 | |
| 3 | V | A | 1.6243 | |
| 4 | A | A | 0.2907 | |
| 5 | G | A | 0.2894 | |
| 6 | L | A | 0.6703 | |
| 7 | K | A | -0.9159 | |
| 8 | K | A | -1.1079 | |
| 9 | Q | A | -0.7917 | |
| 10 | F | A | 0.6090 | |
| 11 | H | A | 0.0000 | |
| 12 | K | A | -0.8372 | |
| 13 | A | A | 0.0605 | |
| 14 | T | A | 0.3896 | |
| 15 | Q | A | 0.0000 | |
| 16 | K | A | -0.5332 | |
| 17 | V | A | 0.8643 | |
| 18 | S | A | -0.2487 | |
| 19 | E | A | -1.2853 | |
| 20 | K | A | -1.1455 | |
| 21 | V | A | 0.8634 | |
| 22 | G | A | -0.3865 | |
| 23 | G | A | -0.9877 | |
| 24 | A | A | -1.3546 | |
| 25 | E | A | -2.6301 | |
| 26 | G | A | -1.7579 | |
| 27 | T | A | -1.5150 | |
| 28 | K | A | -2.5977 | |
| 29 | L | A | -2.2171 | |
| 30 | D | A | -3.3688 | |
| 31 | D | A | -4.2257 | |
| 32 | D | A | -4.1055 | |
| 33 | F | A | 0.0000 | |
| 34 | K | A | -4.5339 | |
| 35 | E | A | -3.9102 | |
| 36 | M | A | -2.5296 | |
| 37 | E | A | -3.1999 | |
| 38 | R | A | -3.4620 | |
| 39 | K | A | -2.2297 | |
| 40 | V | A | 0.0000 | |
| 41 | D | A | -2.4558 | |
| 42 | V | A | -1.1331 | |
| 43 | T | A | -1.4131 | |
| 44 | S | A | -2.0873 | |
| 45 | R | A | -2.2114 | |
| 46 | A | A | -1.2158 | |
| 47 | V | A | 0.0000 | |
| 48 | M | A | -1.3592 | |
| 49 | E | A | -2.4408 | |
| 50 | I | A | -1.3812 | |
| 51 | M | A | 0.0000 | |
| 52 | T | A | -1.3389 | |
| 53 | K | A | -2.0146 | |
| 54 | T | A | 0.0000 | |
| 55 | I | A | -0.5746 | |
| 56 | E | A | -1.4435 | |
| 57 | Y | A | 0.0994 | |
| 58 | L | A | 0.0000 | |
| 59 | Q | A | 0.0000 | |
| 60 | P | A | -1.1758 | |
| 61 | N | A | -1.6469 | |
| 62 | P | A | -1.3027 | |
| 63 | A | A | -0.7903 | |
| 64 | S | A | 0.0000 | |
| 65 | R | A | -1.0825 | |
| 66 | A | A | -0.5843 | |
| 67 | K | A | -0.9203 | |
| 68 | L | A | 0.0000 | |
| 69 | S | A | -0.2628 | |
| 70 | M | A | 0.2102 | |
| 71 | I | A | 0.0000 | |
| 72 | N | A | -1.0057 | |
| 73 | T | A | -0.1399 | |
| 74 | M | A | -0.3897 | |
| 75 | S | A | -1.7455 | |
| 76 | K | A | -1.6237 | |
| 77 | I | A | -0.0079 | |
| 78 | R | A | -2.3779 | |
| 79 | G | A | -2.5229 | |
| 80 | Q | A | -3.3688 | |
| 81 | E | A | -3.7095 | |
| 82 | K | A | -3.6473 | |
| 83 | G | A | -2.2517 | |
| 84 | P | A | 0.0000 | |
| 85 | G | A | -0.9942 | |
| 86 | Y | A | 0.0000 | |
| 87 | P | A | -0.2854 | |
| 88 | Q | A | 0.0000 | |
| 89 | A | A | 0.3287 | |
| 90 | E | A | -0.4137 | |
| 91 | A | A | -0.4539 | |
| 92 | L | A | 1.1629 | |
| 93 | L | A | 0.7123 | |
| 94 | A | A | 0.0000 | |
| 95 | E | A | -1.2385 | |
| 96 | A | A | -0.1321 | |
| 97 | M | A | -0.4362 | |
| 98 | L | A | -1.5010 | |
| 99 | K | A | -2.1982 | |
| 100 | F | A | -0.5271 | |
| 101 | G | A | 0.0000 | |
| 102 | R | A | -2.9536 | |
| 103 | E | A | -2.5971 | |
| 104 | L | A | -1.3116 | |
| 105 | G | A | -2.2204 | |
| 106 | D | A | -3.1148 | |
| 107 | D | A | -2.5454 | |
| 108 | C | A | -1.2279 | |
| 109 | N | A | -0.9345 | |
| 110 | F | A | 0.7205 | |
| 111 | G | A | 0.0000 | |
| 112 | P | A | -0.7337 | |
| 113 | A | A | 0.1997 | |
| 114 | L | A | 0.2791 | |
| 115 | G | A | -0.6708 | |
| 116 | E | A | -0.2289 | |
| 117 | V | A | -0.0517 | |
| 118 | G | A | 0.0000 | |
| 119 | E | A | -1.2418 | |
| 120 | A | A | 0.0000 | |
| 121 | M | A | -0.8118 | |
| 122 | R | A | -2.1182 | |
| 123 | E | A | -2.2705 | |
| 124 | L | A | -1.4267 | |
| 125 | S | A | 0.0000 | |
| 126 | E | A | -2.8605 | |
| 127 | V | A | 0.0000 | |
| 128 | K | A | -1.5197 | |
| 129 | D | A | -1.6601 | |
| 130 | S | A | -1.1817 | |
| 131 | L | A | 0.0000 | |
| 132 | D | A | 0.0000 | |
| 133 | M | A | -1.1158 | |
| 134 | E | A | -2.0659 | |
| 135 | V | A | 0.0000 | |
| 136 | K | A | 0.0000 | |
| 137 | Q | A | -2.1180 | |
| 138 | N | A | -1.6247 | |
| 139 | F | A | 0.0000 | |
| 140 | I | A | 0.0000 | |
| 141 | D | A | -1.2877 | |
| 142 | P | A | -1.2898 | |
| 143 | L | A | 0.0000 | |
| 144 | Q | A | -1.2833 | |
| 145 | N | A | -2.2410 | |
| 146 | L | A | -2.3691 | |
| 147 | H | A | -2.6340 | |
| 148 | D | A | -3.1199 | |
| 149 | K | A | -4.1700 | |
| 150 | D | A | -4.3465 | |
| 151 | L | A | 0.0000 | |
| 152 | R | A | -4.4376 | |
| 153 | E | A | -4.5641 | |
| 154 | I | A | 0.0000 | |
| 155 | Q | A | -3.6234 | |
| 156 | H | A | -3.6124 | |
| 157 | H | A | -2.7579 | |
| 158 | L | A | -2.5854 | |
| 159 | K | A | -3.5096 | |
| 160 | K | A | -3.2499 | |
| 161 | L | A | 0.0000 | |
| 162 | E | A | -2.1900 | |
| 163 | G | A | -2.2676 | |
| 164 | R | A | -2.6619 | |
| 165 | R | A | -1.7681 | |
| 166 | L | A | 0.0000 | |
| 167 | D | A | -0.9656 | |
| 168 | F | A | 0.0000 | |
| 169 | D | A | 0.0000 | |
| 170 | Y | A | -0.9389 | |
| 171 | K | A | -1.9292 | |
| 172 | K | A | -2.1707 | |
| 173 | K | A | -2.1265 | |
| 174 | R | A | -2.3666 | |
| 175 | Q | A | -3.0950 | |
| 176 | G | A | -2.4483 | |
| 177 | K | A | -2.7690 | |
| 178 | I | A | -2.1403 | |
| 179 | P | A | -2.4744 | |
| 180 | D | A | -3.6487 | |
| 181 | E | A | -2.9016 | |
| 182 | E | A | -2.7868 | |
| 183 | L | A | -2.6198 | |
| 184 | R | A | -3.0993 | |
| 185 | Q | A | -2.7140 | |
| 186 | A | A | 0.0000 | |
| 187 | L | A | -1.9994 | |
| 188 | E | A | -3.0862 | |
| 189 | K | A | -3.3073 | |
| 190 | F | A | 0.0000 | |
| 191 | D | A | -3.7769 | |
| 192 | E | A | -3.7928 | |
| 193 | S | A | 0.0000 | |
| 194 | K | A | -2.9379 | |
| 195 | E | A | -2.9571 | |
| 196 | I | A | -0.9299 | |
| 197 | A | A | 0.0000 | |
| 198 | E | A | -1.7789 | |
| 199 | S | A | -0.5618 | |
| 200 | S | A | -0.9458 | |
| 201 | M | A | 0.0000 | |
| 202 | F | A | 0.2621 | |
| 203 | N | A | -1.5218 | |
| 204 | L | A | 0.0000 | |
| 205 | L | A | -0.7494 | |
| 206 | E | A | -1.8102 | |
| 207 | M | A | -0.7585 | |
| 208 | D | A | -1.3884 | |
| 209 | I | A | 0.8322 | |
| 210 | E | A | -0.9769 | |
| 211 | Q | A | 0.0296 | |
| 212 | V | A | 1.5514 | |
| 213 | S | A | 0.4258 | |
| 214 | Q | A | 0.2813 | |
| 215 | L | A | 1.1607 | |
| 216 | S | A | 0.3841 | |
| 217 | A | A | -0.0540 | |
| 218 | L | A | 0.3835 | |
| 219 | V | A | 1.1393 | |
| 220 | Q | A | -0.5437 | |
| 221 | A | A | -0.6386 | |
| 222 | Q | A | -0.3591 | |
| 223 | L | A | -0.1647 | |
| 224 | E | A | -1.3350 | |
| 225 | Y | A | -1.2819 | |
| 226 | H | A | -1.5713 | |
| 227 | K | A | -2.0852 | |
| 228 | Q | A | -1.6158 | |
| 229 | A | A | -0.7899 | |
| 230 | V | A | 0.0861 | |
| 231 | Q | A | -1.2955 | |
| 232 | I | A | -0.6723 | |
| 233 | L | A | 0.5419 | |
| 234 | Q | A | -0.5766 | |
| 235 | Q | A | -0.6276 | |
| 236 | V | A | 0.0000 | |
| 237 | T | A | -0.3984 | |
| 238 | V | A | 0.4504 | |
| 239 | R | A | -0.7110 | |
| 240 | L | A | -0.7514 | |
| 241 | E | A | -1.6500 | |
| 242 | E | A | -1.6745 | |
| 243 | R | A | -1.2173 | |
| 244 | I | A | -0.3422 | |
| 245 | R | A | -2.5177 | |
| 246 | Q | A | -2.4159 | |
| 247 | A | A | -1.8004 | |
| 248 | S | A | -1.4568 | |
| 249 | S | A | -1.7358 | |
| 250 | Q | A | -2.6588 | |
| 251 | P | A | -2.4997 | |
| 252 | R | A | -3.5264 | |
| 253 | R | A | -3.6716 | |
| 254 | E | A | -2.9283 | |
| 255 | Y | A | -1.0915 | |
| 256 | Q | A | -1.8467 | |
| 257 | P | A | -1.8346 | |
| 258 | K | A | -2.4063 | |
| 259 | P | A | -1.9400 | |
| 260 | R | A | -1.7939 | |
| 261 | M | A | -0.0574 | |
| 262 | S | A | 0.2471 | |
| 263 | L | A | 1.1294 | |
| 264 | E | A | -0.0494 | |
| 265 | F | A | 1.3736 | |
| 266 | A | A | 0.2688 | |
| 267 | T | A | -0.4573 | |
| 268 | G | A | -1.1933 | |
| 269 | D | A | -2.2845 | |
| 270 | G | A | -1.7559 | |
| 271 | T | A | -1.3082 | |
| 272 | Q | A | -1.8355 | |
| 273 | P | A | -1.6881 | |
| 274 | N | A | -2.0226 | |
| 275 | G | A | -1.2003 | |
| 276 | G | A | -0.2522 | |
| 277 | L | A | 0.8971 | |
| 278 | S | A | -0.0636 | |
| 279 | H | A | -0.9475 | |
| 280 | T | A | -0.7726 | |
| 281 | G | A | -1.1566 | |
| 282 | T | A | -0.9996 | |
| 283 | P | A | -1.3594 | |
| 284 | K | A | -2.0809 | |
| 285 | P | A | -0.9079 | |
| 286 | A | A | -0.5469 | |
| 287 | G | A | -0.1283 | |
| 288 | V | A | 0.8479 | |
| 289 | Q | A | -0.8314 | |
| 290 | M | A | -0.4197 | |
| 291 | D | A | -1.8436 | |
| 292 | Q | A | -1.3242 | |
| 293 | P | A | -0.2789 | |
| 294 | C | A | 0.0000 | |
| 295 | C | A | 0.0000 | |
| 296 | R | A | -1.3103 | |
| 297 | A | A | 0.0000 | |
| 298 | L | A | -0.4610 | |
| 299 | Y | A | -0.4327 | |
| 300 | D | A | -2.0063 | |
| 301 | F | A | -1.7051 | |
| 302 | E | A | -2.8511 | |
| 303 | P | A | -2.5645 | |
| 304 | E | A | -3.3324 | |
| 305 | N | A | -3.2674 | |
| 306 | E | A | -2.8551 | |
| 307 | G | A | -1.7405 | |
| 308 | E | A | 0.0000 | |
| 309 | L | A | 0.0000 | |
| 310 | G | A | -1.6153 | |
| 311 | F | A | 0.0000 | |
| 312 | K | A | -2.8414 | |
| 313 | E | A | -1.9053 | |
| 314 | G | A | -1.4985 | |
| 315 | D | A | -1.3456 | |
| 316 | I | A | -0.3632 | |
| 317 | I | A | 0.0000 | |
| 318 | T | A | -0.2104 | |
| 319 | L | A | 0.0000 | |
| 320 | T | A | -0.7528 | |
| 321 | N | A | -1.4427 | |
| 322 | Q | A | -1.3691 | |
| 323 | I | A | -0.2490 | |
| 324 | D | A | -1.8695 | |
| 325 | E | A | -2.4920 | |
| 326 | N | A | -1.9426 | |
| 327 | W | A | -0.8557 | |
| 328 | Y | A | -0.8162 | |
| 329 | E | A | -0.6807 | |
| 330 | G | A | 0.0000 | |
| 331 | M | A | -0.3556 | |
| 332 | L | A | -0.6139 | |
| 333 | H | A | -1.3928 | |
| 334 | G | A | -1.3848 | |
| 335 | Q | A | -1.6625 | |
| 336 | S | A | -0.8765 | |
| 337 | G | A | 0.0000 | |
| 338 | F | A | -0.0071 | |
| 339 | F | A | 0.0000 | |
| 340 | P | A | -0.5225 | |
| 341 | I | A | -1.0120 | |
| 342 | N | A | -1.0318 | |
| 343 | Y | A | -0.3746 | |
| 344 | V | A | 0.0000 | |
| 345 | E | A | -1.2279 | |
| 346 | I | A | 0.3489 | |
| 347 | L | A | 1.0402 | |
| 348 | V | A | 0.4742 | |
| 349 | A | A | 0.0308 | |
| 350 | L | A | -0.4557 | |
| 351 | P | A | -0.7518 | |
| 352 | H | A | -1.0231 |
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 | -0.8335 | 4.5121 | View | CSV | PDB |
| 4.5 | -0.9472 | 4.3593 | View | CSV | PDB |
| 5.0 | -1.0889 | 4.1568 | View | CSV | PDB |
| 5.5 | -1.2327 | 3.9385 | View | CSV | PDB |
| 6.0 | -1.3506 | 3.7381 | View | CSV | PDB |
| 6.5 | -1.4216 | 3.5891 | View | CSV | PDB |
| 7.0 | -1.4421 | 3.5068 | View | CSV | PDB |
| 7.5 | -1.4264 | 3.4724 | View | CSV | PDB |
| 8.0 | -1.3904 | 3.4603 | View | CSV | PDB |
| 8.5 | -1.3409 | 3.6085 | View | CSV | PDB |
| 9.0 | -1.2782 | 3.9103 | 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