| Chain sequence(s) | MSTAREQPIFSTRAHVFQIDPTTKRNWIPAGKHALTVSYFYDATRNVYRIISIGGAKAIINSTVTPNMTFTKTSQKFGQWADSRANTVYGLGFASEQQLTQFAEKFQEVKEAARLAREKSQDGGEFTSTGLALASHQVPPSPLVSTNGPGEEKLFRSQSADTPGPTERERLKKMLSEGSVGEVQWEAEFFALQDSNQRLAGALREANAAATQWRQQLEVQRAEAELLRQRVAELEAQVAVEPVRAGEKEATSQSVEQLEARVQTKDQTLKNQSTGTREAPDTAEREETQQQVQDLETRNAELEQQLRSMECNLEEARAERERARAEVGRAAQLLDVRLFELSELREGLARLAEAAP 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 partially or entirely disordered. Average 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 (00:06:42)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/63ae14b9f4ee0b/tmp/folded.pdb (00:06:42)
[INFO] Main: Simulation completed successfully. (00:11:13)
|
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 | 0.9382 | |
| 2 | S | A | -0.0153 | |
| 3 | T | A | -0.6710 | |
| 4 | A | A | -1.4608 | |
| 5 | R | A | -3.1002 | |
| 6 | E | A | -3.0687 | |
| 7 | Q | A | -2.2438 | |
| 8 | P | A | -0.6109 | |
| 9 | I | A | 0.6196 | |
| 10 | F | A | 0.4460 | |
| 11 | S | A | -0.2626 | |
| 12 | T | A | -0.9898 | |
| 13 | R | A | -2.0181 | |
| 14 | A | A | 0.0000 | |
| 15 | H | A | -1.0624 | |
| 16 | V | A | 0.0000 | |
| 17 | F | A | 0.5140 | |
| 18 | Q | A | 0.1436 | |
| 19 | I | A | -0.7549 | |
| 20 | D | A | -1.0030 | |
| 21 | P | A | -1.2562 | |
| 22 | T | A | -1.0926 | |
| 23 | T | A | -1.6995 | |
| 24 | K | A | -2.8049 | |
| 25 | R | A | -2.7331 | |
| 26 | N | A | -1.4296 | |
| 27 | W | A | 0.0727 | |
| 28 | I | A | 1.0207 | |
| 29 | P | A | -0.0588 | |
| 30 | A | A | -0.1540 | |
| 31 | G | A | -0.9640 | |
| 32 | K | A | -2.2998 | |
| 33 | H | A | -2.0947 | |
| 34 | A | A | -1.4004 | |
| 35 | L | A | -0.6667 | |
| 36 | T | A | -0.4386 | |
| 37 | V | A | 0.0000 | |
| 38 | S | A | 0.0000 | |
| 39 | Y | A | 0.0000 | |
| 40 | F | A | 0.1054 | |
| 41 | Y | A | -0.1031 | |
| 42 | D | A | -0.9737 | |
| 43 | A | A | -0.7819 | |
| 44 | T | A | -0.9963 | |
| 45 | R | A | -1.9102 | |
| 46 | N | A | -1.1685 | |
| 47 | V | A | -0.4991 | |
| 48 | Y | A | 0.1662 | |
| 49 | R | A | -0.1396 | |
| 50 | I | A | 0.0000 | |
| 51 | I | A | 0.1324 | |
| 52 | S | A | 0.0000 | |
| 53 | I | A | 0.9626 | |
| 54 | G | A | -0.2442 | |
| 55 | G | A | -0.5371 | |
| 56 | A | A | -0.6159 | |
| 57 | K | A | -1.2712 | |
| 58 | A | A | -0.3527 | |
| 59 | I | A | -0.0148 | |
| 60 | I | A | 0.0000 | |
| 61 | N | A | -0.9628 | |
| 62 | S | A | 0.0000 | |
| 63 | T | A | -0.5561 | |
| 64 | V | A | 0.0000 | |
| 65 | T | A | -1.0608 | |
| 66 | P | A | -1.2580 | |
| 67 | N | A | -1.4923 | |
| 68 | M | A | 0.0000 | |
| 69 | T | A | -0.6635 | |
| 70 | F | A | -0.6504 | |
| 71 | T | A | -0.7080 | |
| 72 | K | A | -1.9049 | |
| 73 | T | A | -1.1559 | |
| 74 | S | A | -1.5626 | |
| 75 | Q | A | -2.3750 | |
| 76 | K | A | -2.2868 | |
| 77 | F | A | -1.2909 | |
| 78 | G | A | 0.0000 | |
| 79 | Q | A | -0.4655 | |
| 80 | W | A | 0.0000 | |
| 81 | A | A | -0.5703 | |
| 82 | D | A | 0.0000 | |
| 83 | S | A | -1.6757 | |
| 84 | R | A | -2.3310 | |
| 85 | A | A | -1.6862 | |
| 86 | N | A | -1.9024 | |
| 87 | T | A | -1.2099 | |
| 88 | V | A | -0.3711 | |
| 89 | Y | A | 0.0000 | |
| 90 | G | A | 0.0000 | |
| 91 | L | A | 0.0000 | |
| 92 | G | A | -0.8935 | |
| 93 | F | A | 0.0000 | |
| 94 | A | A | -0.9664 | |
| 95 | S | A | -1.4563 | |
| 96 | E | A | -2.6119 | |
| 97 | Q | A | -2.2873 | |
| 98 | Q | A | -2.0451 | |
| 99 | L | A | 0.0000 | |
| 100 | T | A | -2.0439 | |
| 101 | Q | A | -1.8120 | |
| 102 | F | A | 0.0000 | |
| 103 | A | A | -2.0140 | |
| 104 | E | A | -2.9618 | |
| 105 | K | A | -2.2270 | |
| 106 | F | A | 0.0000 | |
| 107 | Q | A | -2.7963 | |
| 108 | E | A | -3.2668 | |
| 109 | V | A | 0.0000 | |
| 110 | K | A | -2.0380 | |
| 111 | E | A | -1.8076 | |
| 112 | A | A | -0.9097 | |
| 113 | A | A | 0.0000 | |
| 114 | R | A | -1.5139 | |
| 115 | L | A | -0.2187 | |
| 116 | A | A | -1.0739 | |
| 117 | R | A | -2.2083 | |
| 118 | E | A | -2.9202 | |
| 119 | K | A | -3.2570 | |
| 120 | S | A | -2.7321 | |
| 121 | Q | A | -3.7213 | |
| 122 | D | A | -3.7611 | |
| 123 | G | A | -2.5544 | |
| 124 | G | A | -2.0268 | |
| 125 | E | A | -1.7579 | |
| 126 | F | A | 0.5000 | |
| 127 | T | A | 0.0236 | |
| 128 | S | A | -0.0884 | |
| 129 | T | A | 0.2327 | |
| 130 | G | A | 0.1873 | |
| 131 | L | A | 1.6525 | |
| 132 | A | A | 1.5705 | |
| 133 | L | A | 1.8976 | |
| 134 | A | A | 0.5379 | |
| 135 | S | A | -0.5288 | |
| 136 | H | A | -1.3639 | |
| 137 | Q | A | -0.9814 | |
| 138 | V | A | 0.8054 | |
| 139 | P | A | 0.1589 | |
| 140 | P | A | -0.1837 | |
| 141 | S | A | 0.0294 | |
| 142 | P | A | 0.7545 | |
| 143 | L | A | 2.2272 | |
| 144 | V | A | 2.3727 | |
| 145 | S | A | 0.6201 | |
| 146 | T | A | -0.5422 | |
| 147 | N | A | -1.6918 | |
| 148 | G | A | -1.5829 | |
| 149 | P | A | -1.7261 | |
| 150 | G | A | -2.5856 | |
| 151 | E | A | -3.3652 | |
| 152 | E | A | -2.9124 | |
| 153 | K | A | -2.1929 | |
| 154 | L | A | 0.2296 | |
| 155 | F | A | 0.7757 | |
| 156 | R | A | -1.1918 | |
| 157 | S | A | -0.9456 | |
| 158 | Q | A | -1.9503 | |
| 159 | S | A | -1.5726 | |
| 160 | A | A | -1.2933 | |
| 161 | D | A | -2.1657 | |
| 162 | T | A | -1.2567 | |
| 163 | P | A | -1.2004 | |
| 164 | G | A | -1.8806 | |
| 165 | P | A | -2.2843 | |
| 166 | T | A | -3.3602 | |
| 167 | E | A | -4.5453 | |
| 168 | R | A | -4.8676 | |
| 169 | E | A | -5.0779 | |
| 170 | R | A | -4.7217 | |
| 171 | L | A | -3.2687 | |
| 172 | K | A | -4.0679 | |
| 173 | K | A | -4.0512 | |
| 174 | M | A | -2.2023 | |
| 175 | L | A | -0.7797 | |
| 176 | S | A | -1.5059 | |
| 177 | E | A | -2.0235 | |
| 178 | G | A | -0.8820 | |
| 179 | S | A | -0.1510 | |
| 180 | V | A | 1.0662 | |
| 181 | G | A | 0.0000 | |
| 182 | E | A | -1.2908 | |
| 183 | V | A | 0.3445 | |
| 184 | Q | A | -0.7900 | |
| 185 | W | A | -0.6220 | |
| 186 | E | A | -0.8354 | |
| 187 | A | A | -0.3249 | |
| 188 | E | A | -0.8956 | |
| 189 | F | A | 1.2636 | |
| 190 | F | A | 1.1714 | |
| 191 | A | A | 0.1086 | |
| 192 | L | A | 0.2388 | |
| 193 | Q | A | -1.2905 | |
| 194 | D | A | -2.5133 | |
| 195 | S | A | -1.7253 | |
| 196 | N | A | -2.5149 | |
| 197 | Q | A | -3.0294 | |
| 198 | R | A | -2.8951 | |
| 199 | L | A | -1.2733 | |
| 200 | A | A | -1.3570 | |
| 201 | G | A | -1.7217 | |
| 202 | A | A | -1.1526 | |
| 203 | L | A | -0.3841 | |
| 204 | R | A | -2.4729 | |
| 205 | E | A | -2.5027 | |
| 206 | A | A | -1.5669 | |
| 207 | N | A | -2.0732 | |
| 208 | A | A | -1.7604 | |
| 209 | A | A | -1.4011 | |
| 210 | A | A | -1.5650 | |
| 211 | T | A | -1.7530 | |
| 212 | Q | A | -2.1525 | |
| 213 | W | A | -1.0445 | |
| 214 | R | A | -2.7347 | |
| 215 | Q | A | -2.9993 | |
| 216 | Q | A | -2.3076 | |
| 217 | L | A | -2.3766 | |
| 218 | E | A | -3.2610 | |
| 219 | V | A | -1.7487 | |
| 220 | Q | A | -3.1099 | |
| 221 | R | A | -3.4688 | |
| 222 | A | A | -2.4435 | |
| 223 | E | A | -2.8903 | |
| 224 | A | A | -2.7644 | |
| 225 | E | A | -3.0349 | |
| 226 | L | A | -1.4673 | |
| 227 | L | A | -1.1895 | |
| 228 | R | A | -2.4719 | |
| 229 | Q | A | -2.7740 | |
| 230 | R | A | -2.1952 | |
| 231 | V | A | -0.5040 | |
| 232 | A | A | -1.3363 | |
| 233 | E | A | -2.2172 | |
| 234 | L | A | -0.2587 | |
| 235 | E | A | -1.3177 | |
| 236 | A | A | -0.9031 | |
| 237 | Q | A | -0.8160 | |
| 238 | V | A | 0.3185 | |
| 239 | A | A | -0.0674 | |
| 240 | V | A | 0.1334 | |
| 241 | E | A | -1.9063 | |
| 242 | P | A | -0.9313 | |
| 243 | V | A | -0.3464 | |
| 244 | R | A | -2.8787 | |
| 245 | A | A | -2.6651 | |
| 246 | G | A | -2.6621 | |
| 247 | E | A | -3.9615 | |
| 248 | K | A | -4.1237 | |
| 249 | E | A | -3.8217 | |
| 250 | A | A | -2.8436 | |
| 251 | T | A | -2.3605 | |
| 252 | S | A | -2.4644 | |
| 253 | Q | A | -2.8617 | |
| 254 | S | A | -1.5286 | |
| 255 | V | A | -0.9871 | |
| 256 | E | A | -2.8585 | |
| 257 | Q | A | -2.4243 | |
| 258 | L | A | -0.9107 | |
| 259 | E | A | -2.8402 | |
| 260 | A | A | -2.4850 | |
| 261 | R | A | -2.9468 | |
| 262 | V | A | -2.0346 | |
| 263 | Q | A | -2.9680 | |
| 264 | T | A | -2.4916 | |
| 265 | K | A | -3.0761 | |
| 266 | D | A | -3.2105 | |
| 267 | Q | A | -3.2857 | |
| 268 | T | A | -2.3107 | |
| 269 | L | A | -2.0341 | |
| 270 | K | A | -3.4090 | |
| 271 | N | A | -3.0216 | |
| 272 | Q | A | -2.4425 | |
| 273 | S | A | -2.0138 | |
| 274 | T | A | -1.3468 | |
| 275 | G | A | -1.1649 | |
| 276 | T | A | -1.7614 | |
| 277 | R | A | -2.8649 | |
| 278 | E | A | -3.1083 | |
| 279 | A | A | -1.8394 | |
| 280 | P | A | -2.2502 | |
| 281 | D | A | -3.4019 | |
| 282 | T | A | -3.0755 | |
| 283 | A | A | -3.2817 | |
| 284 | E | A | -4.8025 | |
| 285 | R | A | -5.2621 | |
| 286 | E | A | -5.2044 | |
| 287 | E | A | -4.9599 | |
| 288 | T | A | -3.8992 | |
| 289 | Q | A | -4.0879 | |
| 290 | Q | A | -4.2598 | |
| 291 | Q | A | -3.1734 | |
| 292 | V | A | -1.8718 | |
| 293 | Q | A | -3.0071 | |
| 294 | D | A | -3.0533 | |
| 295 | L | A | -2.1823 | |
| 296 | E | A | -3.1973 | |
| 297 | T | A | -2.9976 | |
| 298 | R | A | -3.7286 | |
| 299 | N | A | -3.6253 | |
| 300 | A | A | -3.1260 | |
| 301 | E | A | -3.8069 | |
| 302 | L | A | -2.5431 | |
| 303 | E | A | -3.5345 | |
| 304 | Q | A | -3.6581 | |
| 305 | Q | A | -2.6266 | |
| 306 | L | A | -1.7313 | |
| 307 | R | A | -2.7546 | |
| 308 | S | A | -1.6884 | |
| 309 | M | A | -1.1944 | |
| 310 | E | A | -1.6346 | |
| 311 | C | A | -1.5764 | |
| 312 | N | A | -2.1993 | |
| 313 | L | A | -1.9696 | |
| 314 | E | A | -3.6357 | |
| 315 | E | A | -4.2282 | |
| 316 | A | A | -3.8829 | |
| 317 | R | A | -4.8779 | |
| 318 | A | A | -4.7383 | |
| 319 | E | A | -5.3902 | |
| 320 | R | A | -5.8630 | |
| 321 | E | A | -5.5254 | |
| 322 | R | A | -5.0067 | |
| 323 | A | A | -4.0212 | |
| 324 | R | A | -4.1291 | |
| 325 | A | A | -3.3456 | |
| 326 | E | A | -3.3179 | |
| 327 | V | A | -0.9169 | |
| 328 | G | A | -1.6041 | |
| 329 | R | A | -2.2887 | |
| 330 | A | A | -0.6452 | |
| 331 | A | A | -0.4493 | |
| 332 | Q | A | -1.0514 | |
| 333 | L | A | 1.1617 | |
| 334 | L | A | 1.1453 | |
| 335 | D | A | -0.2125 | |
| 336 | V | A | 1.0095 | |
| 337 | R | A | 0.2051 | |
| 338 | L | A | 1.7064 | |
| 339 | F | A | 1.6554 | |
| 340 | E | A | -0.3176 | |
| 341 | L | A | -0.0125 | |
| 342 | S | A | -0.5614 | |
| 343 | E | A | -1.7408 | |
| 344 | L | A | -0.2656 | |
| 345 | R | A | -2.0966 | |
| 346 | E | A | -2.6290 | |
| 347 | G | A | -0.9495 | |
| 348 | L | A | 0.1557 | |
| 349 | A | A | -1.1801 | |
| 350 | R | A | -1.7902 | |
| 351 | L | A | 0.3860 | |
| 352 | A | A | -0.4444 | |
| 353 | E | A | -1.7263 | |
| 354 | A | A | -0.6269 | |
| 355 | A | A | -0.4539 | |
| 356 | P | A | -0.3591 |
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 | -1.1626 | 6.1927 | View | CSV | PDB |
| 4.5 | -1.2936 | 5.9636 | View | CSV | PDB |
| 5.0 | -1.4795 | 5.6509 | View | CSV | PDB |
| 5.5 | -1.6882 | 5.3004 | View | CSV | PDB |
| 6.0 | -1.8815 | 4.9544 | View | CSV | PDB |
| 6.5 | -2.0257 | 4.6523 | View | CSV | PDB |
| 7.0 | -2.1032 | 4.4217 | View | CSV | PDB |
| 7.5 | -2.1234 | 4.2535 | View | CSV | PDB |
| 8.0 | -2.1103 | 4.1205 | View | CSV | PDB |
| 8.5 | -2.0815 | 4.0084 | View | CSV | PDB |
| 9.0 | -2.0434 | 3.9204 | 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