| Chain sequence(s) |
A: MQKTEIQPTQVINGPFAGGKDTVVNINRINTNADGTIRVGGYKASLTTNAAHLHIGKGGINLSNQASGRSLLVENLTGNITVDGPLRVNNQVGGYALAGSNANFEFKAGTDTKNGTATFNNDISLGRFVNLKVDAHTANFKGIDTGNGGFNTLDFSGVTDKVNINKLITASTNVAIKNFNINELLVKTNGVSVGEYTHFSEDIGSQSRINTVRLETGTRSIFSGGVKFKSGEKLVIDEFYYSPWNYFDARNIKNVEITRKFASSTPENPWGTSKLMFNNLTLGQNAVMDYSQFSNLTIQGDFINNQGTINYLVRGGKVATLNVGNAAAMMFNNDIDSATGFYKPLIKINSAQDLIKNTEHVLLKAKIIGYGNVSTGTNGISNVNLPAGGHHHHHH
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| 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 globular. Max 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 (00:05:57)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fc3a4515dce27b1/tmp/folded.pdb (00:05:57)
[INFO] Main: Simulation completed successfully. (00:07:58)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 1 | M | A | 0.0321 | |
| 2 | Q | A | -1.7555 | |
| 3 | K | A | -2.2900 | |
| 4 | T | A | -1.5603 | |
| 5 | E | A | -1.8548 | |
| 6 | I | A | 0.2618 | |
| 7 | Q | A | -1.0226 | |
| 8 | P | A | -0.6863 | |
| 9 | T | A | -0.0927 | |
| 10 | Q | A | -0.2327 | |
| 11 | V | A | 1.7621 | |
| 12 | I | A | 1.8538 | |
| 13 | N | A | 0.2323 | |
| 14 | G | A | 0.3417 | |
| 15 | P | A | 0.2167 | |
| 16 | F | A | 1.1926 | |
| 17 | A | A | 0.1534 | |
| 18 | G | A | -0.5481 | |
| 19 | G | A | -1.5776 | |
| 20 | K | A | -2.6498 | |
| 21 | D | A | -2.3775 | |
| 22 | T | A | -0.9475 | |
| 23 | V | A | 0.5515 | |
| 24 | V | A | 0.4583 | |
| 25 | N | A | -1.0506 | |
| 26 | I | A | -1.3462 | |
| 27 | N | A | -2.8106 | |
| 28 | R | A | -3.2015 | |
| 29 | I | A | -1.5282 | |
| 30 | N | A | -2.3025 | |
| 31 | T | A | -1.7361 | |
| 32 | N | A | -2.2401 | |
| 33 | A | A | -1.9773 | |
| 34 | D | A | -2.1416 | |
| 35 | G | A | -1.3498 | |
| 36 | T | A | -0.3220 | |
| 37 | I | A | 1.0751 | |
| 38 | R | A | 0.0887 | |
| 39 | V | A | 1.2275 | |
| 40 | G | A | 0.0217 | |
| 41 | G | A | 0.0000 | |
| 42 | Y | A | -0.6260 | |
| 43 | K | A | -1.5957 | |
| 44 | A | A | -0.8417 | |
| 45 | S | A | -0.4362 | |
| 46 | L | A | 0.2560 | |
| 47 | T | A | -0.1082 | |
| 48 | T | A | 0.0196 | |
| 49 | N | A | -0.1794 | |
| 50 | A | A | 0.0000 | |
| 51 | A | A | -0.9739 | |
| 52 | H | A | -0.6601 | |
| 53 | L | A | 0.0000 | |
| 54 | H | A | -0.9050 | |
| 55 | I | A | 0.0000 | |
| 56 | G | A | 0.0000 | |
| 57 | K | A | -2.6878 | |
| 58 | G | A | -2.3326 | |
| 59 | G | A | 0.0000 | |
| 60 | I | A | 0.0000 | |
| 61 | N | A | -1.7862 | |
| 62 | L | A | 0.0000 | |
| 63 | S | A | -1.8676 | |
| 64 | N | A | 0.0000 | |
| 65 | Q | A | -0.9342 | |
| 66 | A | A | -0.0228 | |
| 67 | S | A | 0.2765 | |
| 68 | G | A | 0.0000 | |
| 69 | R | A | 0.0000 | |
| 70 | S | A | -0.8173 | |
| 71 | L | A | 0.0000 | |
| 72 | L | A | -0.5219 | |
| 73 | V | A | 0.0000 | |
| 74 | E | A | -0.5385 | |
| 75 | N | A | 0.0000 | |
| 76 | L | A | -0.8058 | |
| 77 | T | A | -1.0770 | |
| 78 | G | A | 0.0000 | |
| 79 | N | A | -0.7902 | |
| 80 | I | A | 0.0000 | |
| 81 | T | A | -0.6750 | |
| 82 | V | A | 0.0000 | |
| 83 | D | A | -1.9217 | |
| 84 | G | A | 0.0000 | |
| 85 | P | A | -1.2025 | |
| 86 | L | A | 0.0000 | |
| 87 | R | A | -0.9940 | |
| 88 | V | A | 0.0000 | |
| 89 | N | A | -1.9130 | |
| 90 | N | A | -2.2598 | |
| 91 | Q | A | -1.3010 | |
| 92 | V | A | 0.4108 | |
| 93 | G | A | -0.2043 | |
| 94 | G | A | -0.2224 | |
| 95 | Y | A | 1.0380 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 1.3807 | |
| 98 | A | A | 0.7466 | |
| 99 | G | A | -0.1715 | |
| 100 | S | A | 0.0000 | |
| 101 | N | A | -0.0149 | |
| 102 | A | A | 0.0000 | |
| 103 | N | A | -0.7978 | |
| 104 | F | A | 0.0000 | |
| 105 | E | A | -0.9479 | |
| 106 | F | A | 0.0000 | |
| 107 | K | A | -1.5335 | |
| 108 | A | A | 0.0000 | |
| 109 | G | A | 0.0000 | |
| 110 | T | A | -2.0071 | |
| 111 | D | A | -2.3204 | |
| 112 | T | A | -2.1438 | |
| 113 | K | A | -3.1274 | |
| 114 | N | A | -2.6186 | |
| 115 | G | A | 0.0000 | |
| 116 | T | A | -1.1591 | |
| 117 | A | A | 0.0000 | |
| 118 | T | A | -0.6435 | |
| 119 | F | A | 0.0000 | |
| 120 | N | A | -1.8019 | |
| 121 | N | A | -2.0834 | |
| 122 | D | A | -2.5335 | |
| 123 | I | A | 0.0000 | |
| 124 | S | A | -0.8217 | |
| 125 | L | A | 0.0000 | |
| 126 | G | A | 0.0000 | |
| 127 | R | A | 0.2603 | |
| 128 | F | A | 0.8266 | |
| 129 | V | A | 0.0000 | |
| 130 | N | A | -0.4577 | |
| 131 | L | A | 0.0000 | |
| 132 | K | A | -1.3745 | |
| 133 | V | A | 0.0000 | |
| 134 | D | A | -1.6702 | |
| 135 | A | A | 0.0000 | |
| 136 | H | A | -1.8228 | |
| 137 | T | A | -1.2357 | |
| 138 | A | A | 0.0000 | |
| 139 | N | A | -1.0642 | |
| 140 | F | A | 0.0000 | |
| 141 | K | A | -2.3846 | |
| 142 | G | A | 0.0000 | |
| 143 | I | A | 0.0000 | |
| 144 | D | A | -1.3265 | |
| 145 | T | A | 0.0000 | |
| 146 | G | A | -1.1911 | |
| 147 | N | A | -1.6132 | |
| 148 | G | A | -0.6085 | |
| 149 | G | A | 0.0000 | |
| 150 | F | A | 1.2546 | |
| 151 | N | A | 0.0000 | |
| 152 | T | A | -0.1104 | |
| 153 | L | A | 0.0000 | |
| 154 | D | A | -0.9855 | |
| 155 | F | A | 0.0000 | |
| 156 | S | A | -1.1245 | |
| 157 | G | A | -1.0816 | |
| 158 | V | A | 0.0000 | |
| 159 | T | A | -1.3947 | |
| 160 | D | A | -1.4327 | |
| 161 | K | A | -1.6120 | |
| 162 | V | A | 0.0000 | |
| 163 | N | A | -1.5746 | |
| 164 | I | A | 0.0000 | |
| 165 | N | A | -2.7134 | |
| 166 | K | A | -2.2994 | |
| 167 | L | A | 0.0000 | |
| 168 | I | A | 0.0000 | |
| 169 | T | A | 0.0000 | |
| 170 | A | A | 0.0000 | |
| 171 | S | A | 0.0000 | |
| 172 | T | A | 0.0000 | |
| 173 | N | A | -0.3777 | |
| 174 | V | A | 0.0000 | |
| 175 | A | A | -1.1710 | |
| 176 | I | A | 0.0000 | |
| 177 | K | A | -2.0348 | |
| 178 | N | A | -2.0890 | |
| 179 | F | A | 0.0000 | |
| 180 | N | A | -2.1067 | |
| 181 | I | A | 0.0000 | |
| 182 | N | A | -2.2337 | |
| 183 | E | A | -2.1127 | |
| 184 | L | A | 0.0000 | |
| 185 | L | A | -0.8019 | |
| 186 | V | A | 0.0000 | |
| 187 | K | A | -1.1904 | |
| 188 | T | A | -0.2564 | |
| 189 | N | A | 0.0690 | |
| 190 | G | A | 0.4960 | |
| 191 | V | A | 1.8625 | |
| 192 | S | A | 1.5051 | |
| 193 | V | A | 1.9904 | |
| 194 | G | A | 0.5545 | |
| 195 | E | A | 0.5568 | |
| 196 | Y | A | 0.2710 | |
| 197 | T | A | 0.0000 | |
| 198 | H | A | -0.9202 | |
| 199 | F | A | 0.0000 | |
| 200 | S | A | -1.5449 | |
| 201 | E | A | -1.9820 | |
| 202 | D | A | -2.2959 | |
| 203 | I | A | 0.0000 | |
| 204 | G | A | -1.6983 | |
| 205 | S | A | -2.0732 | |
| 206 | Q | A | -2.2149 | |
| 207 | S | A | 0.0000 | |
| 208 | R | A | -2.0760 | |
| 209 | I | A | 0.0000 | |
| 210 | N | A | -1.7272 | |
| 211 | T | A | -1.5697 | |
| 212 | V | A | 0.0000 | |
| 213 | R | A | -1.2293 | |
| 214 | L | A | 0.0000 | |
| 215 | E | A | -1.2415 | |
| 216 | T | A | -0.9140 | |
| 217 | G | A | -0.5497 | |
| 218 | T | A | -0.5178 | |
| 219 | R | A | -1.4938 | |
| 220 | S | A | -0.6472 | |
| 221 | I | A | 0.8089 | |
| 222 | F | A | 0.8517 | |
| 223 | S | A | 0.0000 | |
| 224 | G | A | 0.0000 | |
| 225 | G | A | 0.0000 | |
| 226 | V | A | 0.0000 | |
| 227 | K | A | -1.3366 | |
| 228 | F | A | 0.0000 | |
| 229 | K | A | -2.7440 | |
| 230 | S | A | -2.7239 | |
| 231 | G | A | 0.0000 | |
| 232 | E | A | -2.8127 | |
| 233 | K | A | -2.5604 | |
| 234 | L | A | 0.0000 | |
| 235 | V | A | -1.0854 | |
| 236 | I | A | 0.0000 | |
| 237 | D | A | -1.6370 | |
| 238 | E | A | -1.6821 | |
| 239 | F | A | 0.0000 | |
| 240 | Y | A | 0.0000 | |
| 241 | Y | A | 0.0000 | |
| 242 | S | A | 0.0000 | |
| 243 | P | A | 0.0000 | |
| 244 | W | A | -0.2649 | |
| 245 | N | A | 0.0000 | |
| 246 | Y | A | -0.3038 | |
| 247 | F | A | 0.0000 | |
| 248 | D | A | 0.0000 | |
| 249 | A | A | 0.0000 | |
| 250 | R | A | -2.7808 | |
| 251 | N | A | -3.2482 | |
| 252 | I | A | 0.0000 | |
| 253 | K | A | -3.2286 | |
| 254 | N | A | -2.4466 | |
| 255 | V | A | 0.0000 | |
| 256 | E | A | -1.0498 | |
| 257 | I | A | 0.0000 | |
| 258 | T | A | -1.6925 | |
| 259 | R | A | -2.5059 | |
| 260 | K | A | -1.7069 | |
| 261 | F | A | 0.0000 | |
| 262 | A | A | 0.0000 | |
| 263 | S | A | 0.0000 | |
| 264 | S | A | -0.7582 | |
| 265 | T | A | -1.0391 | |
| 266 | P | A | -1.5807 | |
| 267 | E | A | -2.5180 | |
| 268 | N | A | -2.0789 | |
| 269 | P | A | 0.0000 | |
| 270 | W | A | -0.0447 | |
| 271 | G | A | -0.3556 | |
| 272 | T | A | -0.6089 | |
| 273 | S | A | 0.0000 | |
| 274 | K | A | -0.9727 | |
| 275 | L | A | 0.0000 | |
| 276 | M | A | -1.0450 | |
| 277 | F | A | 0.0000 | |
| 278 | N | A | -2.3924 | |
| 279 | N | A | -1.9407 | |
| 280 | L | A | 0.0000 | |
| 281 | T | A | -0.4347 | |
| 282 | L | A | 0.0000 | |
| 283 | G | A | 0.0000 | |
| 284 | Q | A | -1.9931 | |
| 285 | N | A | -2.2936 | |
| 286 | A | A | 0.0000 | |
| 287 | V | A | -0.8177 | |
| 288 | M | A | 0.0000 | |
| 289 | D | A | -0.7069 | |
| 290 | Y | A | 0.0000 | |
| 291 | S | A | 0.0000 | |
| 292 | Q | A | -1.5481 | |
| 293 | F | A | -0.7397 | |
| 294 | S | A | 0.0000 | |
| 295 | N | A | -1.8108 | |
| 296 | L | A | 0.0000 | |
| 297 | T | A | -1.1578 | |
| 298 | I | A | 0.0000 | |
| 299 | Q | A | -2.0746 | |
| 300 | G | A | -1.8166 | |
| 301 | D | A | -1.3423 | |
| 302 | F | A | 0.0000 | |
| 303 | I | A | 0.1225 | |
| 304 | N | A | 0.0000 | |
| 305 | N | A | -0.6766 | |
| 306 | Q | A | -1.0526 | |
| 307 | G | A | 0.0000 | |
| 308 | T | A | -0.7886 | |
| 309 | I | A | 0.0000 | |
| 310 | N | A | -0.9142 | |
| 311 | Y | A | 0.0000 | |
| 312 | L | A | -0.9554 | |
| 313 | V | A | 0.0000 | |
| 314 | R | A | -2.0619 | |
| 315 | G | A | -1.4499 | |
| 316 | G | A | -1.7401 | |
| 317 | K | A | -1.9871 | |
| 318 | V | A | -0.8314 | |
| 319 | A | A | -0.8334 | |
| 320 | T | A | -0.6615 | |
| 321 | L | A | 0.0000 | |
| 322 | N | A | -1.5507 | |
| 323 | V | A | 0.0000 | |
| 324 | G | A | -1.8487 | |
| 325 | N | A | -1.6405 | |
| 326 | A | A | -0.9720 | |
| 327 | A | A | 0.0000 | |
| 328 | A | A | 0.0000 | |
| 329 | M | A | 0.0000 | |
| 330 | M | A | 0.0000 | |
| 331 | F | A | -0.0506 | |
| 332 | N | A | -0.8737 | |
| 333 | N | A | -1.1849 | |
| 334 | D | A | -1.4936 | |
| 335 | I | A | 0.4853 | |
| 336 | D | A | -0.0278 | |
| 337 | S | A | -0.0816 | |
| 338 | A | A | 0.0512 | |
| 339 | T | A | 0.3936 | |
| 340 | G | A | 0.4860 | |
| 341 | F | A | 1.7141 | |
| 342 | Y | A | 0.8133 | |
| 343 | K | A | -0.7791 | |
| 344 | P | A | -0.1091 | |
| 345 | L | A | -0.2277 | |
| 346 | I | A | -0.5578 | |
| 347 | K | A | -1.5775 | |
| 348 | I | A | -1.2330 | |
| 349 | N | A | -1.9361 | |
| 350 | S | A | -1.7646 | |
| 351 | A | A | -1.8389 | |
| 352 | Q | A | -2.4367 | |
| 353 | D | A | -2.9652 | |
| 354 | L | A | 0.0000 | |
| 355 | I | A | -1.3755 | |
| 356 | K | A | -2.7583 | |
| 357 | N | A | -2.5376 | |
| 358 | T | A | -2.2071 | |
| 359 | E | A | -2.8395 | |
| 360 | H | A | 0.0000 | |
| 361 | V | A | -1.0888 | |
| 362 | L | A | 0.0000 | |
| 363 | L | A | 0.0000 | |
| 364 | K | A | -1.5200 | |
| 365 | A | A | 0.0000 | |
| 366 | K | A | -1.7386 | |
| 367 | I | A | -0.9199 | |
| 368 | I | A | 0.0000 | |
| 369 | G | A | 0.0000 | |
| 370 | Y | A | 0.5641 | |
| 371 | G | A | 0.0000 | |
| 372 | N | A | -0.1924 | |
| 373 | V | A | 0.0503 | |
| 374 | S | A | -0.7212 | |
| 375 | T | A | -0.6752 | |
| 376 | G | A | -0.8537 | |
| 377 | T | A | -0.8565 | |
| 378 | N | A | -1.2372 | |
| 379 | G | A | -0.7768 | |
| 380 | I | A | 0.2298 | |
| 381 | S | A | -0.4391 | |
| 382 | N | A | -0.7806 | |
| 383 | V | A | 0.0625 | |
| 384 | N | A | -1.1360 | |
| 385 | L | A | -0.6856 | |
| 386 | P | A | -0.6454 | |
| 387 | A | A | -0.7956 | |
| 388 | G | A | -1.1462 | |
| 389 | G | A | 0.0000 | |
| 390 | H | A | -1.3937 | |
| 391 | H | A | -1.0186 | |
| 392 | H | A | -1.6945 | |
| 393 | H | A | -1.7153 | |
| 394 | H | A | -2.5579 | |
| 395 | H | A | -2.3591 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.6055 | 5.2245 | View | CSV | PDB |
| 4.5 | -0.6404 | 5.1788 | View | CSV | PDB |
| 5.0 | -0.6804 | 5.1262 | View | CSV | PDB |
| 5.5 | -0.7157 | 5.0708 | View | CSV | PDB |
| 6.0 | -0.7352 | 5.0145 | View | CSV | PDB |
| 6.5 | -0.7328 | 4.9579 | View | CSV | PDB |
| 7.0 | -0.7121 | 4.9016 | View | CSV | PDB |
| 7.5 | -0.6818 | 4.8459 | View | CSV | PDB |
| 8.0 | -0.6467 | 4.7924 | View | CSV | PDB |
| 8.5 | -0.6073 | 4.7448 | View | CSV | PDB |
| 9.0 | -0.5624 | 4.7093 | 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