| Chain sequence(s) |
A: MVILLRGRLNVPSIWSLARQQHVSGLFQCARFYSEVRLRDSSKFVALKDVNDLRATSLPDFISSPNSKLQSLIWHRPMQNVFLMKKPWTDTTREAMVEFITHLHDSYPEVNVIVQPDVAEEISQDFRSMPKSNPNQPHVLYTGSDADIVKKTDLLVTLGGDGTILRSVSLFSHTQVPPVLAFSLGTLGFLLPFAFKEHKKIFEQVMTSRAKCLHRTRLECHLVRNGKTQQTTTLHAMNDIFLHRGNSPHLTNLDIYIDGEFMTRTTADGVTLSTPTGSTAYSLSAGGSIVSPLVPSILLTPICPRSLSFRPLILPHTSHIKIKIGSKHTGGPDGRVVKLSIDGIPQEDVYVNDEIHVVNEVGTIYVNGSKLPIPQEAIKSQKTSLKNSGIYCVAKTENDWIKGINELLGFNSSFRFGSKS
B: MVILLRGRLNVPSIWSLARQQHVSGLFQCARFYSEVRLRDSSKFVALKDVNDLRATSLPDFISSPNSKLQSLIWHRPMQNVFLMKKPWTDTTREAMVEFITHLHDSYPEVNVIVQPDVAEEISQDFRSMPKSNPNQPHVLYTGSDADIVKKTDLLVTLGGDGTILRSVSLFSHTQVPPVLAFSLGTLGFLLPFAFKEHKKIFEQVMTSRAKCLHRTRLECHLVRNGKTQQTTTLHAMNDIFLHRGNSPHLTNLDIYIDGEFMTRTTADGVTLSTPTGSTAYSLSAGGSIVSPLVPSILLTPICPRSLSFRPLILPHTSHIKIKIGSKHTGGPDGRVVKLSIDGIPQEDVYVNDEIHVVNEVGTIYVNGSKLPIPQEAIKSQKTSLKNSGIYCVAKTENDWIKGINELLGFNSSFRFGSKS input PDB |
| Selected Chain(s) | A,B |
| 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] (00:00:11)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:11)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:11)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:11)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:13)
[INFO] FoldX: Starting FoldX energy minimization (00:00:13)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:10:45)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5b1408ab91ad55a/tmp/folded.pdb (00:10:45)
[INFO] Main: Simulation completed successfully. (00:15:24)
|
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 | 2.6444 | |
| 2 | V | A | 3.8923 | |
| 3 | I | A | 4.1144 | |
| 4 | L | A | 3.3087 | |
| 5 | L | A | 1.8595 | |
| 6 | R | A | -0.9228 | |
| 7 | G | A | -1.2632 | |
| 8 | R | A | -1.7637 | |
| 9 | L | A | 0.1424 | |
| 10 | N | A | -0.3623 | |
| 11 | V | A | 1.5108 | |
| 12 | P | A | 1.1190 | |
| 13 | S | A | 1.5426 | |
| 14 | I | A | 2.8839 | |
| 15 | W | A | 1.8916 | |
| 16 | S | A | 0.7602 | |
| 17 | L | A | 1.0426 | |
| 18 | A | A | -0.2554 | |
| 19 | R | A | -2.0222 | |
| 20 | Q | A | -2.3068 | |
| 21 | Q | A | -2.2815 | |
| 22 | H | A | -1.6786 | |
| 23 | V | A | -0.4293 | |
| 24 | S | A | -0.3734 | |
| 25 | G | A | 0.1090 | |
| 26 | L | A | 1.9412 | |
| 27 | F | A | 2.0145 | |
| 28 | Q | A | 0.7510 | |
| 29 | C | A | 1.1619 | |
| 30 | A | A | 0.4674 | |
| 31 | R | A | -0.4935 | |
| 32 | F | A | 1.0823 | |
| 33 | Y | A | 0.3509 | |
| 34 | S | A | -0.6614 | |
| 35 | E | A | -1.6617 | |
| 36 | V | A | -1.1001 | |
| 37 | R | A | -2.6364 | |
| 38 | L | A | -2.5224 | |
| 39 | R | A | -3.1302 | |
| 40 | D | A | -2.9968 | |
| 41 | S | A | -2.3256 | |
| 42 | S | A | -2.2468 | |
| 43 | K | A | -2.2564 | |
| 44 | F | A | -1.4944 | |
| 45 | V | A | 0.0000 | |
| 46 | A | A | -1.0084 | |
| 47 | L | A | 0.0000 | |
| 48 | K | A | -2.1148 | |
| 49 | D | A | -2.5231 | |
| 50 | V | A | 0.0000 | |
| 51 | N | A | -3.0026 | |
| 52 | D | A | -2.9787 | |
| 53 | L | A | 0.0000 | |
| 54 | R | A | -1.4642 | |
| 55 | A | A | -1.1870 | |
| 56 | T | A | -0.7049 | |
| 57 | S | A | 0.0000 | |
| 58 | L | A | -0.4126 | |
| 59 | P | A | 0.0000 | |
| 60 | D | A | -0.8374 | |
| 61 | F | A | 0.0000 | |
| 62 | I | A | 1.1754 | |
| 63 | S | A | 0.1325 | |
| 64 | S | A | -0.4035 | |
| 65 | P | A | -0.9390 | |
| 66 | N | A | -1.4738 | |
| 67 | S | A | 0.0000 | |
| 68 | K | A | -0.5322 | |
| 69 | L | A | 0.0000 | |
| 70 | Q | A | -0.0473 | |
| 71 | S | A | -0.2635 | |
| 72 | L | A | 0.0000 | |
| 73 | I | A | -0.3708 | |
| 74 | W | A | -1.1497 | |
| 75 | H | A | -1.8899 | |
| 76 | R | A | -2.4176 | |
| 77 | P | A | -1.5076 | |
| 78 | M | A | 0.0000 | |
| 79 | Q | A | -1.1355 | |
| 80 | N | A | 0.0000 | |
| 81 | V | A | 0.0000 | |
| 82 | F | A | 0.0000 | |
| 83 | L | A | 0.0000 | |
| 84 | M | A | 0.0000 | |
| 85 | K | A | 0.0000 | |
| 86 | K | A | -1.4205 | |
| 87 | P | A | -0.5505 | |
| 88 | W | A | 0.2775 | |
| 89 | T | A | -0.9420 | |
| 90 | D | A | -2.3209 | |
| 91 | T | A | -1.6503 | |
| 92 | T | A | 0.0000 | |
| 93 | R | A | -2.2943 | |
| 94 | E | A | -2.9519 | |
| 95 | A | A | 0.0000 | |
| 96 | M | A | 0.0000 | |
| 97 | V | A | -1.5493 | |
| 98 | E | A | -2.2024 | |
| 99 | F | A | 0.0000 | |
| 100 | I | A | 0.0000 | |
| 101 | T | A | -0.9446 | |
| 102 | H | A | 0.0000 | |
| 103 | L | A | 0.0000 | |
| 104 | H | A | -1.0351 | |
| 105 | D | A | -1.2895 | |
| 106 | S | A | -1.1427 | |
| 107 | Y | A | -0.8768 | |
| 108 | P | A | -1.4426 | |
| 109 | E | A | -1.6921 | |
| 110 | V | A | 0.0000 | |
| 111 | N | A | -0.6213 | |
| 112 | V | A | 0.0000 | |
| 113 | I | A | 0.0000 | |
| 114 | V | A | 0.0000 | |
| 115 | Q | A | 0.0000 | |
| 116 | P | A | 0.0000 | |
| 117 | D | A | -2.5605 | |
| 118 | V | A | -1.6978 | |
| 119 | A | A | 0.0000 | |
| 120 | E | A | -3.4719 | |
| 121 | E | A | -2.5734 | |
| 122 | I | A | 0.0000 | |
| 123 | S | A | 0.0000 | |
| 124 | Q | A | -2.5283 | |
| 125 | D | A | -2.0102 | |
| 126 | F | A | 0.0000 | |
| 127 | R | A | -2.3349 | |
| 128 | S | A | -1.4373 | |
| 129 | M | A | -1.5399 | |
| 130 | P | A | 0.0000 | |
| 131 | K | A | -2.5210 | |
| 132 | S | A | -1.8605 | |
| 133 | N | A | -2.2568 | |
| 134 | P | A | -2.0001 | |
| 135 | N | A | -2.1026 | |
| 136 | Q | A | -1.8034 | |
| 137 | P | A | -0.9183 | |
| 138 | H | A | 0.0000 | |
| 139 | V | A | 0.0291 | |
| 140 | L | A | 0.0000 | |
| 141 | Y | A | -0.9732 | |
| 142 | T | A | 0.0000 | |
| 143 | G | A | -1.0080 | |
| 144 | S | A | -0.7151 | |
| 145 | D | A | -1.0486 | |
| 146 | A | A | -1.0634 | |
| 147 | D | A | -1.8139 | |
| 148 | I | A | 0.0000 | |
| 149 | V | A | 0.0000 | |
| 150 | K | A | -2.3047 | |
| 151 | K | A | -1.6546 | |
| 152 | T | A | 0.0000 | |
| 153 | D | A | 0.0000 | |
| 154 | L | A | 0.0000 | |
| 155 | L | A | 0.0000 | |
| 156 | V | A | 0.0000 | |
| 157 | T | A | 0.0000 | |
| 158 | L | A | 0.0000 | |
| 159 | G | A | 0.0000 | |
| 160 | G | A | -0.3482 | |
| 161 | D | A | -0.6304 | |
| 162 | G | A | -1.0984 | |
| 163 | T | A | 0.0000 | |
| 164 | I | A | 0.0000 | |
| 165 | L | A | -0.4735 | |
| 166 | R | A | -0.8756 | |
| 167 | S | A | 0.0000 | |
| 168 | V | A | 0.0000 | |
| 169 | S | A | -0.2247 | |
| 170 | L | A | -0.1857 | |
| 171 | F | A | 0.0000 | |
| 172 | S | A | -0.5212 | |
| 173 | H | A | -1.0622 | |
| 174 | T | A | -1.0410 | |
| 175 | Q | A | -0.9902 | |
| 176 | V | A | 0.0000 | |
| 177 | P | A | 0.0000 | |
| 178 | P | A | 0.0000 | |
| 179 | V | A | 0.0000 | |
| 180 | L | A | 0.0000 | |
| 181 | A | A | 0.0000 | |
| 182 | F | A | 0.0000 | |
| 183 | S | A | -0.0511 | |
| 184 | L | A | -0.1543 | |
| 185 | G | A | -0.0666 | |
| 186 | T | A | 0.3726 | |
| 187 | L | A | 0.9726 | |
| 188 | G | A | 0.0000 | |
| 189 | F | A | 0.2143 | |
| 190 | L | A | 0.0000 | |
| 191 | L | A | 0.0000 | |
| 192 | P | A | -0.3896 | |
| 193 | F | A | 0.0000 | |
| 194 | A | A | -0.4552 | |
| 195 | F | A | 0.0000 | |
| 196 | K | A | -2.2192 | |
| 197 | E | A | -1.9246 | |
| 198 | H | A | 0.0000 | |
| 199 | K | A | -3.0389 | |
| 200 | K | A | -3.2337 | |
| 201 | I | A | 0.0000 | |
| 202 | F | A | 0.0000 | |
| 203 | E | A | -2.7539 | |
| 204 | Q | A | -2.5440 | |
| 205 | V | A | 0.0000 | |
| 206 | M | A | -0.8221 | |
| 207 | T | A | -1.0452 | |
| 208 | S | A | -1.3594 | |
| 209 | R | A | -2.3168 | |
| 210 | A | A | 0.0000 | |
| 211 | K | A | -1.2231 | |
| 212 | C | A | 0.0000 | |
| 213 | L | A | -0.2606 | |
| 214 | H | A | -0.0605 | |
| 215 | R | A | 0.0000 | |
| 216 | T | A | 0.1411 | |
| 217 | R | A | 0.0000 | |
| 218 | L | A | 0.0000 | |
| 219 | E | A | 0.0000 | |
| 220 | C | A | 0.0000 | |
| 221 | H | A | 0.0000 | |
| 222 | L | A | 0.0000 | |
| 223 | V | A | 0.0000 | |
| 224 | R | A | -1.9352 | |
| 225 | N | A | -2.3998 | |
| 226 | G | A | -2.3505 | |
| 227 | K | A | -2.6652 | |
| 228 | T | A | -2.0263 | |
| 229 | Q | A | -2.3155 | |
| 230 | Q | A | -2.4490 | |
| 231 | T | A | -1.3234 | |
| 232 | T | A | -0.4918 | |
| 233 | T | A | -0.2586 | |
| 234 | L | A | -0.1015 | |
| 235 | H | A | -0.2803 | |
| 236 | A | A | 0.0000 | |
| 237 | M | A | 0.0000 | |
| 238 | N | A | -0.2065 | |
| 239 | D | A | 0.0000 | |
| 240 | I | A | 0.0000 | |
| 241 | F | A | 0.0752 | |
| 242 | L | A | 0.0000 | |
| 243 | H | A | -0.6971 | |
| 244 | R | A | -1.2624 | |
| 245 | G | A | -1.2856 | |
| 246 | N | A | -1.6930 | |
| 247 | S | A | -1.2337 | |
| 248 | P | A | -1.1428 | |
| 249 | H | A | -1.2867 | |
| 250 | L | A | -0.8874 | |
| 251 | T | A | 0.0000 | |
| 252 | N | A | -1.0943 | |
| 253 | L | A | 0.0000 | |
| 254 | D | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | Y | A | -0.1239 | |
| 257 | I | A | 0.0000 | |
| 258 | D | A | -0.9635 | |
| 259 | G | A | -1.3196 | |
| 260 | E | A | -0.8675 | |
| 261 | F | A | 0.1965 | |
| 262 | M | A | 0.0000 | |
| 263 | T | A | -0.7635 | |
| 264 | R | A | -1.7734 | |
| 265 | T | A | 0.0000 | |
| 266 | T | A | -1.1726 | |
| 267 | A | A | 0.0000 | |
| 268 | D | A | -0.5200 | |
| 269 | G | A | 0.0000 | |
| 270 | V | A | 0.0000 | |
| 271 | T | A | 0.0000 | |
| 272 | L | A | 0.0000 | |
| 273 | S | A | 0.0000 | |
| 274 | T | A | 0.0000 | |
| 275 | P | A | 0.0000 | |
| 276 | T | A | 0.0000 | |
| 277 | G | A | 0.0000 | |
| 278 | S | A | 0.0000 | |
| 279 | T | A | 0.1991 | |
| 280 | A | A | 0.1282 | |
| 281 | Y | A | 0.2607 | |
| 282 | S | A | 0.0000 | |
| 283 | L | A | -0.0327 | |
| 284 | S | A | -0.1380 | |
| 285 | A | A | -0.0102 | |
| 286 | G | A | -0.5327 | |
| 287 | G | A | 0.0000 | |
| 288 | S | A | 0.0000 | |
| 289 | I | A | 0.0000 | |
| 290 | V | A | 0.0000 | |
| 291 | S | A | 0.0000 | |
| 292 | P | A | 0.0000 | |
| 293 | L | A | 0.4156 | |
| 294 | V | A | 0.0000 | |
| 295 | P | A | -0.0379 | |
| 296 | S | A | 0.0000 | |
| 297 | I | A | 0.0000 | |
| 298 | L | A | 0.0000 | |
| 299 | L | A | 0.0000 | |
| 300 | T | A | 0.0000 | |
| 301 | P | A | 0.0000 | |
| 302 | I | A | 0.0000 | |
| 303 | C | A | 0.4688 | |
| 304 | P | A | -0.2097 | |
| 305 | R | A | -0.8176 | |
| 306 | S | A | 0.0000 | |
| 307 | L | A | 1.2242 | |
| 308 | S | A | 0.3635 | |
| 309 | F | A | 0.0000 | |
| 310 | R | A | -0.4092 | |
| 311 | P | A | -0.4391 | |
| 312 | L | A | 0.0000 | |
| 313 | I | A | 0.0000 | |
| 314 | L | A | 0.0000 | |
| 315 | P | A | 0.0000 | |
| 316 | H | A | -0.2929 | |
| 317 | T | A | -0.0839 | |
| 318 | S | A | 0.0000 | |
| 319 | H | A | 0.0000 | |
| 320 | I | A | 0.0000 | |
| 321 | K | A | -0.5996 | |
| 322 | I | A | 0.0000 | |
| 323 | K | A | -0.9965 | |
| 324 | I | A | 0.0000 | |
| 325 | G | A | 0.0000 | |
| 326 | S | A | -1.8594 | |
| 327 | K | A | -2.5907 | |
| 328 | H | A | -2.4200 | |
| 329 | T | A | -1.5092 | |
| 330 | G | A | -1.5488 | |
| 331 | G | A | -1.8098 | |
| 332 | P | A | -1.5708 | |
| 333 | D | A | -2.2822 | |
| 334 | G | A | -0.9410 | |
| 335 | R | A | 0.0000 | |
| 336 | V | A | -0.0038 | |
| 337 | V | A | 0.0000 | |
| 338 | K | A | -1.3380 | |
| 339 | L | A | 0.0000 | |
| 340 | S | A | 0.0000 | |
| 341 | I | A | 0.0000 | |
| 342 | D | A | -0.3527 | |
| 343 | G | A | -0.3439 | |
| 344 | I | A | 0.2381 | |
| 345 | P | A | -0.5453 | |
| 346 | Q | A | -1.3586 | |
| 347 | E | A | -2.2531 | |
| 348 | D | A | -1.2825 | |
| 349 | V | A | 0.0000 | |
| 350 | Y | A | -0.1261 | |
| 351 | V | A | -0.5270 | |
| 352 | N | A | -1.4450 | |
| 353 | D | A | 0.0000 | |
| 354 | E | A | -1.1082 | |
| 355 | I | A | 0.0000 | |
| 356 | H | A | 0.0000 | |
| 357 | V | A | 0.0000 | |
| 358 | V | A | 0.0000 | |
| 359 | N | A | 0.0000 | |
| 360 | E | A | 0.0000 | |
| 361 | V | A | 0.0538 | |
| 362 | G | A | -0.2231 | |
| 363 | T | A | -0.3272 | |
| 364 | I | A | -0.2898 | |
| 365 | Y | A | -0.8620 | |
| 366 | V | A | 0.0000 | |
| 367 | N | A | -2.1519 | |
| 368 | G | A | -1.7453 | |
| 369 | S | A | -1.5871 | |
| 370 | K | A | -2.0148 | |
| 371 | L | A | 0.0000 | |
| 372 | P | A | 0.0000 | |
| 373 | I | A | 0.0000 | |
| 374 | P | A | -1.8257 | |
| 375 | Q | A | -2.6247 | |
| 376 | E | A | -2.9668 | |
| 377 | A | A | -1.7660 | |
| 378 | I | A | -1.5498 | |
| 379 | K | A | -2.6538 | |
| 380 | S | A | -1.7169 | |
| 381 | Q | A | -1.4006 | |
| 382 | K | A | -1.0211 | |
| 383 | T | A | -0.7198 | |
| 384 | S | A | -0.3140 | |
| 385 | L | A | 0.2228 | |
| 386 | K | A | -0.7969 | |
| 387 | N | A | -1.1644 | |
| 388 | S | A | 0.0000 | |
| 389 | G | A | 0.0000 | |
| 390 | I | A | 0.0000 | |
| 391 | Y | A | 0.0000 | |
| 392 | C | A | 0.0000 | |
| 393 | V | A | 0.0000 | |
| 394 | A | A | -0.9178 | |
| 395 | K | A | -1.4979 | |
| 396 | T | A | -1.2183 | |
| 397 | E | A | -1.0790 | |
| 398 | N | A | -1.0966 | |
| 399 | D | A | -0.8712 | |
| 400 | W | A | -0.4918 | |
| 401 | I | A | -0.6973 | |
| 402 | K | A | -1.3198 | |
| 403 | G | A | -0.6599 | |
| 404 | I | A | 0.0000 | |
| 405 | N | A | -1.3356 | |
| 406 | E | A | -1.6586 | |
| 407 | L | A | -0.0993 | |
| 408 | L | A | -0.0775 | |
| 409 | G | A | -0.4308 | |
| 410 | F | A | 0.0000 | |
| 411 | N | A | -0.4543 | |
| 412 | S | A | -0.3813 | |
| 413 | S | A | -0.0589 | |
| 414 | F | A | 1.2204 | |
| 415 | R | A | -0.1646 | |
| 416 | F | A | 1.1133 | |
| 417 | G | A | -0.3673 | |
| 418 | S | A | -1.0201 | |
| 419 | K | A | -1.7590 | |
| 420 | S | A | -1.1722 | |
| 1 | M | B | 2.6602 | |
| 2 | V | B | 3.9020 | |
| 3 | I | B | 4.1329 | |
| 4 | L | B | 3.3043 | |
| 5 | L | B | 1.8719 | |
| 6 | R | B | -0.9133 | |
| 7 | G | B | -1.2439 | |
| 8 | R | B | -1.7718 | |
| 9 | L | B | 0.1232 | |
| 10 | N | B | -0.4002 | |
| 11 | V | B | 1.4567 | |
| 12 | P | B | 1.0770 | |
| 13 | S | B | 1.5168 | |
| 14 | I | B | 2.8625 | |
| 15 | W | B | 1.8673 | |
| 16 | S | B | 0.7199 | |
| 17 | L | B | 1.0333 | |
| 18 | A | B | -0.2470 | |
| 19 | R | B | -2.0144 | |
| 20 | Q | B | -2.2690 | |
| 21 | Q | B | -2.2122 | |
| 22 | H | B | -1.5949 | |
| 23 | V | B | -0.3798 | |
| 24 | S | B | -0.2773 | |
| 25 | G | B | 0.2741 | |
| 26 | L | B | 2.0143 | |
| 27 | F | B | 1.9557 | |
| 28 | Q | B | 0.3980 | |
| 29 | C | B | 1.1142 | |
| 30 | A | B | 0.4463 | |
| 31 | R | B | -0.5309 | |
| 32 | F | B | 1.0827 | |
| 33 | Y | B | 0.4570 | |
| 34 | S | B | -0.6611 | |
| 35 | E | B | -1.6575 | |
| 36 | V | B | -1.0918 | |
| 37 | R | B | -2.8908 | |
| 38 | L | B | -2.6084 | |
| 39 | R | B | -3.4271 | |
| 40 | D | B | -3.6817 | |
| 41 | S | B | -2.5925 | |
| 42 | S | B | -2.4585 | |
| 43 | K | B | -2.3875 | |
| 44 | F | B | -1.5511 | |
| 45 | V | B | 0.0000 | |
| 46 | A | B | -1.2124 | |
| 47 | L | B | 0.0000 | |
| 48 | K | B | -2.3655 | |
| 49 | D | B | -2.6870 | |
| 50 | V | B | 0.0000 | |
| 51 | N | B | -2.9170 | |
| 52 | D | B | -2.9879 | |
| 53 | L | B | 0.0000 | |
| 54 | R | B | -1.3948 | |
| 55 | A | B | -0.9794 | |
| 56 | T | B | -0.4692 | |
| 57 | S | B | 0.0000 | |
| 58 | L | B | -0.3123 | |
| 59 | P | B | 0.0000 | |
| 60 | D | B | -0.7339 | |
| 61 | F | B | 0.0000 | |
| 62 | I | B | 1.1253 | |
| 63 | S | B | 0.1428 | |
| 64 | S | B | -0.3491 | |
| 65 | P | B | -0.9100 | |
| 66 | N | B | -1.4994 | |
| 67 | S | B | 0.0000 | |
| 68 | K | B | -0.5041 | |
| 69 | L | B | 0.0000 | |
| 70 | Q | B | 0.0000 | |
| 71 | S | B | -0.2271 | |
| 72 | L | B | 0.0000 | |
| 73 | I | B | -0.3395 | |
| 74 | W | B | -1.1100 | |
| 75 | H | B | -1.8597 | |
| 76 | R | B | -2.4017 | |
| 77 | P | B | -1.4989 | |
| 78 | M | B | 0.0000 | |
| 79 | Q | B | -1.1644 | |
| 80 | N | B | 0.0000 | |
| 81 | V | B | 0.0000 | |
| 82 | F | B | 0.0000 | |
| 83 | L | B | 0.0000 | |
| 84 | M | B | 0.0000 | |
| 85 | K | B | 0.0000 | |
| 86 | K | B | -1.4100 | |
| 87 | P | B | -0.5624 | |
| 88 | W | B | 0.3293 | |
| 89 | T | B | -0.9528 | |
| 90 | D | B | -2.3430 | |
| 91 | T | B | -1.6705 | |
| 92 | T | B | 0.0000 | |
| 93 | R | B | -2.3404 | |
| 94 | E | B | -3.0398 | |
| 95 | A | B | 0.0000 | |
| 96 | M | B | 0.0000 | |
| 97 | V | B | 0.0000 | |
| 98 | E | B | -2.3029 | |
| 99 | F | B | 0.0000 | |
| 100 | I | B | 0.0000 | |
| 101 | T | B | -1.0247 | |
| 102 | H | B | -1.2141 | |
| 103 | L | B | 0.0000 | |
| 104 | H | B | -1.0632 | |
| 105 | D | B | -1.3222 | |
| 106 | S | B | -1.1563 | |
| 107 | Y | B | -0.8764 | |
| 108 | P | B | -1.4432 | |
| 109 | E | B | -1.6385 | |
| 110 | V | B | 0.0000 | |
| 111 | N | B | -0.6199 | |
| 112 | V | B | 0.0000 | |
| 113 | I | B | 0.0000 | |
| 114 | V | B | 0.0000 | |
| 115 | Q | B | -1.1077 | |
| 116 | P | B | 0.0000 | |
| 117 | D | B | -2.4156 | |
| 118 | V | B | 0.0000 | |
| 119 | A | B | 0.0000 | |
| 120 | E | B | -3.3495 | |
| 121 | E | B | -2.1053 | |
| 122 | I | B | 0.0000 | |
| 123 | S | B | 0.0000 | |
| 124 | Q | B | -2.5028 | |
| 125 | D | B | -1.9737 | |
| 126 | F | B | 0.0000 | |
| 127 | R | B | -2.3232 | |
| 128 | S | B | -1.4150 | |
| 129 | M | B | -1.5320 | |
| 130 | P | B | 0.0000 | |
| 131 | K | B | -2.5654 | |
| 132 | S | B | -1.9143 | |
| 133 | N | B | -2.4217 | |
| 134 | P | B | -2.0663 | |
| 135 | N | B | -2.1505 | |
| 136 | Q | B | -1.8495 | |
| 137 | P | B | -0.9294 | |
| 138 | H | B | 0.0000 | |
| 139 | V | B | 0.0327 | |
| 140 | L | B | 0.0000 | |
| 141 | Y | B | -0.9778 | |
| 142 | T | B | 0.0000 | |
| 143 | G | B | -1.0427 | |
| 144 | S | B | -0.5243 | |
| 145 | D | B | -1.1402 | |
| 146 | A | B | -0.9889 | |
| 147 | D | B | -1.6135 | |
| 148 | I | B | 0.0000 | |
| 149 | V | B | 0.0000 | |
| 150 | K | B | -1.5734 | |
| 151 | K | B | -1.2998 | |
| 152 | T | B | 0.0000 | |
| 153 | D | B | 0.0000 | |
| 154 | L | B | 0.0000 | |
| 155 | L | B | 0.0000 | |
| 156 | V | B | 0.0000 | |
| 157 | T | B | 0.0000 | |
| 158 | L | B | 0.0000 | |
| 159 | G | B | 0.0000 | |
| 160 | G | B | -0.3269 | |
| 161 | D | B | -0.6379 | |
| 162 | G | B | -1.1283 | |
| 163 | T | B | 0.0000 | |
| 164 | I | B | 0.0000 | |
| 165 | L | B | -0.5452 | |
| 166 | R | B | -1.0061 | |
| 167 | S | B | 0.0000 | |
| 168 | V | B | 0.0000 | |
| 169 | S | B | -0.3107 | |
| 170 | L | B | -0.3257 | |
| 171 | F | B | 0.0000 | |
| 172 | S | B | -0.5383 | |
| 173 | H | B | -1.0683 | |
| 174 | T | B | -0.9096 | |
| 175 | Q | B | -0.8470 | |
| 176 | V | B | 0.0000 | |
| 177 | P | B | 0.0000 | |
| 178 | P | B | 0.0000 | |
| 179 | V | B | 0.0000 | |
| 180 | L | B | 0.0000 | |
| 181 | A | B | 0.0000 | |
| 182 | F | B | 0.0000 | |
| 183 | S | B | -0.0369 | |
| 184 | L | B | -0.1391 | |
| 185 | G | B | -0.0492 | |
| 186 | T | B | 0.4033 | |
| 187 | L | B | 1.0316 | |
| 188 | G | B | 0.0000 | |
| 189 | F | B | 0.1611 | |
| 190 | L | B | 0.0000 | |
| 191 | L | B | 0.0000 | |
| 192 | P | B | -0.4547 | |
| 193 | F | B | 0.0000 | |
| 194 | A | B | -0.4479 | |
| 195 | F | B | 0.0000 | |
| 196 | K | B | -2.2172 | |
| 197 | E | B | -1.9236 | |
| 198 | H | B | 0.0000 | |
| 199 | K | B | -3.0792 | |
| 200 | K | B | -3.2588 | |
| 201 | I | B | 0.0000 | |
| 202 | F | B | 0.0000 | |
| 203 | E | B | -2.8401 | |
| 204 | Q | B | -2.5537 | |
| 205 | V | B | 0.0000 | |
| 206 | M | B | -0.8469 | |
| 207 | T | B | -1.0598 | |
| 208 | S | B | -1.3497 | |
| 209 | R | B | -2.3154 | |
| 210 | A | B | 0.0000 | |
| 211 | K | B | -1.2045 | |
| 212 | C | B | 0.0000 | |
| 213 | L | B | -0.2501 | |
| 214 | H | B | -0.0192 | |
| 215 | R | B | 0.0000 | |
| 216 | T | B | 0.1446 | |
| 217 | R | B | 0.0000 | |
| 218 | L | B | 0.0000 | |
| 219 | E | B | 0.0000 | |
| 220 | C | B | 0.0000 | |
| 221 | H | B | 0.0000 | |
| 222 | L | B | 0.0000 | |
| 223 | V | B | 0.0000 | |
| 224 | R | B | -1.8860 | |
| 225 | N | B | -2.3353 | |
| 226 | G | B | -2.2709 | |
| 227 | K | B | -2.5036 | |
| 228 | T | B | -1.9463 | |
| 229 | Q | B | -2.2604 | |
| 230 | Q | B | -2.4016 | |
| 231 | T | B | -1.3084 | |
| 232 | T | B | -0.5047 | |
| 233 | T | B | -0.2707 | |
| 234 | L | B | -0.1109 | |
| 235 | H | B | -0.2904 | |
| 236 | A | B | 0.0000 | |
| 237 | M | B | 0.0000 | |
| 238 | N | B | -0.2108 | |
| 239 | D | B | 0.0000 | |
| 240 | I | B | 0.0000 | |
| 241 | F | B | 0.0802 | |
| 242 | L | B | 0.0000 | |
| 243 | H | B | -0.7039 | |
| 244 | R | B | -1.2954 | |
| 245 | G | B | -1.3134 | |
| 246 | N | B | -1.7042 | |
| 247 | S | B | -1.2688 | |
| 248 | P | B | -1.1650 | |
| 249 | H | B | -1.2955 | |
| 250 | L | B | -0.9372 | |
| 251 | T | B | 0.0000 | |
| 252 | N | B | 0.0000 | |
| 253 | L | B | 0.0000 | |
| 254 | D | B | 0.0000 | |
| 255 | I | B | 0.0000 | |
| 256 | Y | B | -0.3785 | |
| 257 | I | B | 0.0000 | |
| 258 | D | B | 0.0000 | |
| 259 | G | B | -1.5199 | |
| 260 | E | B | -1.2953 | |
| 261 | F | B | -0.1789 | |
| 262 | M | B | 0.0000 | |
| 263 | T | B | -0.8879 | |
| 264 | R | B | -1.8380 | |
| 265 | T | B | 0.0000 | |
| 266 | T | B | -1.2672 | |
| 267 | A | B | 0.0000 | |
| 268 | D | B | -0.5758 | |
| 269 | G | B | 0.0000 | |
| 270 | V | B | 0.0000 | |
| 271 | T | B | 0.0000 | |
| 272 | L | B | 0.0000 | |
| 273 | S | B | 0.0000 | |
| 274 | T | B | 0.0000 | |
| 275 | P | B | 0.0000 | |
| 276 | T | B | 0.0000 | |
| 277 | G | B | 0.0000 | |
| 278 | S | B | 0.0000 | |
| 279 | T | B | 0.2027 | |
| 280 | A | B | 0.1291 | |
| 281 | Y | B | 0.2667 | |
| 282 | S | B | 0.0000 | |
| 283 | L | B | -0.0289 | |
| 284 | S | B | -0.1223 | |
| 285 | A | B | 0.0100 | |
| 286 | G | B | -0.4961 | |
| 287 | G | B | 0.0000 | |
| 288 | S | B | 0.0000 | |
| 289 | I | B | 0.0000 | |
| 290 | V | B | 0.0000 | |
| 291 | S | B | 0.0000 | |
| 292 | P | B | 0.0000 | |
| 293 | L | B | 0.4254 | |
| 294 | V | B | 0.0000 | |
| 295 | P | B | -0.0337 | |
| 296 | S | B | 0.0000 | |
| 297 | I | B | 0.0000 | |
| 298 | L | B | 0.0000 | |
| 299 | L | B | 0.0000 | |
| 300 | T | B | 0.0000 | |
| 301 | P | B | 0.0000 | |
| 302 | I | B | 0.0000 | |
| 303 | C | B | 0.3577 | |
| 304 | P | B | -0.4460 | |
| 305 | R | B | -1.0469 | |
| 306 | S | B | 0.0319 | |
| 307 | L | B | 1.3315 | |
| 308 | S | B | 0.4582 | |
| 309 | F | B | 0.0000 | |
| 310 | R | B | -0.3037 | |
| 311 | P | B | -0.3828 | |
| 312 | L | B | 0.0000 | |
| 313 | I | B | 0.0000 | |
| 314 | L | B | 0.0000 | |
| 315 | P | B | 0.0000 | |
| 316 | H | B | -0.2675 | |
| 317 | T | B | -0.0485 | |
| 318 | S | B | 0.0000 | |
| 319 | H | B | 0.0000 | |
| 320 | I | B | 0.0000 | |
| 321 | K | B | -0.6732 | |
| 322 | I | B | 0.0000 | |
| 323 | K | B | -1.0868 | |
| 324 | I | B | 0.0000 | |
| 325 | G | B | -1.1339 | |
| 326 | S | B | -1.6723 | |
| 327 | K | B | -2.4357 | |
| 328 | H | B | -2.2805 | |
| 329 | T | B | -1.4160 | |
| 330 | G | B | -1.4257 | |
| 331 | G | B | -1.5418 | |
| 332 | P | B | -1.2039 | |
| 333 | D | B | -1.5489 | |
| 334 | G | B | -0.6467 | |
| 335 | R | B | -0.4173 | |
| 336 | V | B | 0.0312 | |
| 337 | V | B | 0.0000 | |
| 338 | K | B | -1.3338 | |
| 339 | L | B | 0.0000 | |
| 340 | S | B | 0.0000 | |
| 341 | I | B | 0.0000 | |
| 342 | D | B | -0.3630 | |
| 343 | G | B | -0.3373 | |
| 344 | I | B | 0.2567 | |
| 345 | P | B | -0.5293 | |
| 346 | Q | B | -1.3301 | |
| 347 | E | B | -2.2320 | |
| 348 | D | B | -1.2595 | |
| 349 | V | B | 0.0000 | |
| 350 | Y | B | -0.0497 | |
| 351 | V | B | -0.3837 | |
| 352 | N | B | -1.3929 | |
| 353 | D | B | 0.0000 | |
| 354 | E | B | -1.1509 | |
| 355 | I | B | 0.0000 | |
| 356 | H | B | 0.0000 | |
| 357 | V | B | 0.0000 | |
| 358 | V | B | 0.0000 | |
| 359 | N | B | 0.0000 | |
| 360 | E | B | 0.0000 | |
| 361 | V | B | 0.0395 | |
| 362 | G | B | -0.2122 | |
| 363 | T | B | -0.3075 | |
| 364 | I | B | -0.2734 | |
| 365 | Y | B | -0.8485 | |
| 366 | V | B | 0.0000 | |
| 367 | N | B | -2.1990 | |
| 368 | G | B | -1.6689 | |
| 369 | S | B | -1.6553 | |
| 370 | K | B | -2.0579 | |
| 371 | L | B | 0.0000 | |
| 372 | P | B | 0.0000 | |
| 373 | I | B | 0.0000 | |
| 374 | P | B | -1.7476 | |
| 375 | Q | B | -2.4836 | |
| 376 | E | B | -2.9222 | |
| 377 | A | B | -1.7919 | |
| 378 | I | B | -1.6793 | |
| 379 | K | B | -2.7016 | |
| 380 | S | B | -1.7577 | |
| 381 | Q | B | -1.4738 | |
| 382 | K | B | -1.0394 | |
| 383 | T | B | -0.7366 | |
| 384 | S | B | -0.2880 | |
| 385 | L | B | 0.2539 | |
| 386 | K | B | -0.6894 | |
| 387 | N | B | -1.0846 | |
| 388 | S | B | 0.0000 | |
| 389 | G | B | 0.0000 | |
| 390 | I | B | 0.0000 | |
| 391 | Y | B | 0.0000 | |
| 392 | C | B | 0.0000 | |
| 393 | V | B | 0.0000 | |
| 394 | A | B | -0.9606 | |
| 395 | K | B | -1.5972 | |
| 396 | T | B | -1.3287 | |
| 397 | E | B | -1.1682 | |
| 398 | N | B | -1.2482 | |
| 399 | D | B | -1.1218 | |
| 400 | W | B | -0.7035 | |
| 401 | I | B | 0.0000 | |
| 402 | K | B | -1.5927 | |
| 403 | G | B | -0.8417 | |
| 404 | I | B | 0.0000 | |
| 405 | N | B | -1.4366 | |
| 406 | E | B | -1.7379 | |
| 407 | L | B | -0.1303 | |
| 408 | L | B | -0.1229 | |
| 409 | G | B | -0.4641 | |
| 410 | F | B | 0.0000 | |
| 411 | N | B | -0.5328 | |
| 412 | S | B | -0.5881 | |
| 413 | S | B | -0.5305 | |
| 414 | F | B | 0.1165 | |
| 415 | R | B | -0.7643 | |
| 416 | F | B | 0.7402 | |
| 417 | G | B | -0.5817 | |
| 418 | S | B | -1.0340 | |
| 419 | K | B | -1.7691 | |
| 420 | S | B | -1.1826 |
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 | -0.5547 | 4.9155 | View | CSV | PDB |
| 4.5 | -0.5912 | 4.9155 | View | CSV | PDB |
| 5.0 | -0.6336 | 4.9155 | View | CSV | PDB |
| 5.5 | -0.6727 | 4.9155 | View | CSV | PDB |
| 6.0 | -0.6982 | 4.9155 | View | CSV | PDB |
| 6.5 | -0.7038 | 4.9155 | View | CSV | PDB |
| 7.0 | -0.6913 | 4.9155 | View | CSV | PDB |
| 7.5 | -0.6676 | 4.9155 | View | CSV | PDB |
| 8.0 | -0.6376 | 4.9155 | View | CSV | PDB |
| 8.5 | -0.6024 | 4.9155 | View | CSV | PDB |
| 9.0 | -0.5617 | 4.9155 | 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