| Chain sequence(s) |
A: WIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKEEDLTEKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLSSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQMVFGVVTAIDLLNFVAAQER
B: WIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLSSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQQMVFGVVTAIDLLNFVAAQER 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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:13:52)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/7afbadff71e3b4c/tmp/folded.pdb (00:13:52)
[INFO] Main: Simulation completed successfully. (00:21:02)
|
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 |
|---|---|---|---|---|
| 43 | W | A | 1.4134 | |
| 44 | I | A | 1.6014 | |
| 45 | R | A | -0.3419 | |
| 46 | P | A | 0.0000 | |
| 47 | D | A | -0.6644 | |
| 48 | A | A | -0.6124 | |
| 49 | P | A | -0.9547 | |
| 50 | S | A | -1.2340 | |
| 51 | R | A | -1.8032 | |
| 52 | C | A | -0.8397 | |
| 53 | T | A | -0.7939 | |
| 54 | W | A | -0.8518 | |
| 55 | Q | A | -0.8425 | |
| 56 | L | A | 0.1595 | |
| 57 | G | A | -0.6133 | |
| 58 | R | A | -1.4897 | |
| 59 | P | A | -1.2748 | |
| 60 | A | A | -1.0846 | |
| 61 | S | A | -1.2664 | |
| 62 | E | A | -2.1442 | |
| 63 | S | A | -1.5360 | |
| 64 | P | A | -1.1758 | |
| 65 | H | A | -1.3778 | |
| 66 | H | A | -1.5696 | |
| 67 | H | A | -1.2147 | |
| 68 | T | A | -0.5784 | |
| 69 | A | A | -0.3985 | |
| 70 | P | A | -0.8961 | |
| 71 | A | A | -1.1136 | |
| 72 | K | A | -2.1986 | |
| 73 | S | A | -1.9170 | |
| 74 | P | A | -1.5529 | |
| 75 | K | A | -2.3804 | |
| 76 | I | A | -1.4134 | |
| 77 | L | A | 0.0000 | |
| 78 | P | A | -1.1970 | |
| 79 | D | A | -1.2161 | |
| 80 | I | A | 0.0000 | |
| 81 | L | A | 0.0000 | |
| 82 | K | A | -1.6366 | |
| 83 | K | A | -1.2184 | |
| 84 | I | A | -0.7444 | |
| 85 | G | A | -1.1328 | |
| 86 | D | A | -2.1238 | |
| 87 | T | A | 0.0000 | |
| 88 | P | A | -1.0328 | |
| 89 | M | A | 0.0000 | |
| 90 | V | A | 0.0000 | |
| 91 | R | A | -1.6263 | |
| 92 | I | A | 0.0000 | |
| 93 | N | A | -1.5806 | |
| 94 | K | A | -1.6965 | |
| 95 | I | A | 0.0000 | |
| 96 | G | A | 0.0000 | |
| 97 | K | A | -3.0576 | |
| 98 | K | A | -2.4958 | |
| 99 | F | A | -1.5068 | |
| 100 | G | A | -1.9912 | |
| 101 | L | A | 0.0000 | |
| 102 | K | A | -3.8005 | |
| 103 | C | A | -3.1078 | |
| 104 | E | A | -2.1551 | |
| 105 | L | A | 0.0000 | |
| 106 | L | A | 0.0000 | |
| 107 | A | A | 0.0000 | |
| 108 | K | A | 0.0000 | |
| 109 | C | A | 0.0000 | |
| 110 | E | A | 0.0000 | |
| 111 | F | A | 0.0000 | |
| 112 | F | A | 0.0000 | |
| 113 | N | A | 0.0000 | |
| 114 | A | A | 0.0000 | |
| 115 | G | A | 0.0000 | |
| 116 | G | A | -0.0894 | |
| 117 | S | A | 0.0000 | |
| 118 | V | A | 0.0000 | |
| 119 | K | A | -0.2595 | |
| 120 | D | A | 0.0000 | |
| 121 | R | A | 0.0000 | |
| 122 | I | A | 0.0000 | |
| 123 | S | A | 0.0000 | |
| 124 | L | A | -0.2657 | |
| 125 | R | A | -0.4686 | |
| 126 | M | A | 0.0000 | |
| 127 | I | A | 0.0000 | |
| 128 | E | A | -1.8222 | |
| 129 | D | A | -2.1145 | |
| 130 | A | A | 0.0000 | |
| 131 | E | A | -2.8881 | |
| 132 | R | A | -3.5214 | |
| 133 | D | A | -3.3478 | |
| 134 | G | A | -2.3387 | |
| 135 | T | A | -1.8391 | |
| 136 | L | A | 0.0000 | |
| 137 | K | A | -2.5486 | |
| 138 | P | A | -1.4704 | |
| 139 | G | A | -1.5961 | |
| 140 | D | A | 0.0000 | |
| 141 | T | A | 0.0000 | |
| 142 | I | A | 0.0000 | |
| 143 | I | A | 0.0000 | |
| 144 | E | A | 0.0000 | |
| 145 | P | A | 0.0000 | |
| 146 | T | A | 0.0000 | |
| 147 | S | A | -0.1957 | |
| 148 | G | A | 0.0000 | |
| 149 | N | A | -0.2676 | |
| 150 | T | A | 0.0000 | |
| 151 | G | A | 0.0000 | |
| 152 | I | A | 0.0000 | |
| 153 | G | A | 0.0000 | |
| 154 | L | A | 0.0000 | |
| 155 | A | A | 0.0000 | |
| 156 | L | A | 0.0000 | |
| 157 | A | A | 0.0000 | |
| 158 | A | A | 0.0000 | |
| 159 | A | A | -0.6315 | |
| 160 | V | A | -0.5151 | |
| 161 | R | A | -1.1228 | |
| 162 | G | A | -1.1724 | |
| 163 | Y | A | -1.2574 | |
| 164 | R | A | -1.5185 | |
| 165 | C | A | 0.0000 | |
| 166 | I | A | 0.0000 | |
| 167 | I | A | 0.0000 | |
| 168 | V | A | 0.0000 | |
| 169 | M | A | 0.0000 | |
| 170 | P | A | -0.2830 | |
| 171 | E | A | -0.4961 | |
| 172 | K | A | -0.5746 | |
| 173 | M | A | 0.0000 | |
| 174 | S | A | 0.0000 | |
| 175 | S | A | -0.3483 | |
| 176 | E | A | 0.0000 | |
| 177 | K | A | 0.0000 | |
| 178 | V | A | 0.0000 | |
| 179 | D | A | -0.7704 | |
| 180 | V | A | 0.0000 | |
| 181 | L | A | 0.0000 | |
| 182 | R | A | -1.3000 | |
| 183 | A | A | -0.7649 | |
| 184 | L | A | 0.0000 | |
| 185 | G | A | -1.1405 | |
| 186 | A | A | 0.0000 | |
| 187 | E | A | -1.4333 | |
| 188 | I | A | 0.0000 | |
| 189 | V | A | 0.0000 | |
| 190 | R | A | 0.0000 | |
| 191 | T | A | 0.0000 | |
| 192 | P | A | 0.0000 | |
| 193 | T | A | -0.6263 | |
| 194 | N | A | -1.2361 | |
| 195 | A | A | -0.6506 | |
| 196 | R | A | -0.7832 | |
| 197 | F | A | 0.0000 | |
| 198 | D | A | -1.0861 | |
| 199 | S | A | 0.0000 | |
| 200 | P | A | -0.5817 | |
| 201 | E | A | 0.0000 | |
| 202 | S | A | 0.0000 | |
| 203 | H | A | 0.0000 | |
| 204 | V | A | 0.0000 | |
| 205 | G | A | 0.0000 | |
| 206 | V | A | 0.0000 | |
| 207 | A | A | 0.0000 | |
| 208 | W | A | -0.0955 | |
| 209 | R | A | -1.0852 | |
| 210 | L | A | 0.0000 | |
| 211 | K | A | -1.8573 | |
| 212 | N | A | -2.2066 | |
| 213 | E | A | -2.2207 | |
| 214 | I | A | 0.0000 | |
| 215 | P | A | -1.5140 | |
| 216 | N | A | -2.0955 | |
| 217 | S | A | 0.0000 | |
| 218 | H | A | -0.6483 | |
| 219 | I | A | 0.1406 | |
| 220 | L | A | 0.0000 | |
| 221 | D | A | -0.1784 | |
| 222 | Q | A | 0.0000 | |
| 223 | Y | A | 0.0000 | |
| 224 | R | A | -0.8493 | |
| 225 | N | A | -0.5812 | |
| 226 | A | A | -0.4213 | |
| 227 | S | A | 0.0000 | |
| 228 | N | A | 0.0000 | |
| 229 | P | A | -0.0973 | |
| 230 | L | A | -0.2422 | |
| 231 | A | A | 0.0000 | |
| 232 | H | A | 0.0000 | |
| 233 | Y | A | -0.1421 | |
| 234 | D | A | 0.0000 | |
| 235 | T | A | -0.5482 | |
| 236 | T | A | 0.0000 | |
| 237 | A | A | 0.0000 | |
| 238 | D | A | -1.2075 | |
| 239 | E | A | 0.0000 | |
| 240 | I | A | 0.0000 | |
| 241 | L | A | -1.7010 | |
| 242 | Q | A | -2.1862 | |
| 243 | Q | A | -2.1102 | |
| 244 | C | A | 0.0000 | |
| 245 | D | A | -2.8950 | |
| 246 | G | A | -2.3504 | |
| 247 | K | A | -2.8314 | |
| 248 | L | A | 0.0000 | |
| 249 | D | A | -1.4791 | |
| 250 | M | A | 0.0000 | |
| 251 | L | A | 0.0000 | |
| 252 | V | A | 0.0000 | |
| 253 | A | A | 0.0000 | |
| 254 | S | A | 0.0000 | |
| 255 | V | A | 0.0000 | |
| 256 | G | A | -0.0106 | |
| 257 | T | A | 0.0000 | |
| 258 | G | A | 0.0000 | |
| 259 | G | A | 0.0000 | |
| 260 | T | A | -0.0125 | |
| 261 | I | A | 0.0000 | |
| 262 | T | A | 0.0000 | |
| 263 | G | A | 0.0000 | |
| 264 | I | A | 0.0000 | |
| 265 | A | A | 0.0000 | |
| 266 | R | A | -0.6315 | |
| 267 | K | A | -0.8698 | |
| 268 | L | A | 0.0000 | |
| 269 | K | A | -1.0513 | |
| 270 | E | A | -1.3943 | |
| 271 | K | A | -2.3446 | |
| 272 | C | A | -1.7097 | |
| 273 | P | A | -1.2998 | |
| 274 | G | A | -1.3265 | |
| 275 | C | A | 0.0000 | |
| 276 | R | A | -1.3454 | |
| 277 | I | A | 0.0000 | |
| 278 | I | A | 0.0000 | |
| 279 | G | A | 0.0000 | |
| 280 | V | A | 0.0000 | |
| 281 | D | A | 0.0000 | |
| 282 | P | A | 0.0000 | |
| 283 | E | A | -1.9723 | |
| 284 | G | A | -1.6437 | |
| 285 | S | A | 0.0000 | |
| 286 | I | A | -0.4717 | |
| 287 | L | A | 0.0000 | |
| 288 | A | A | 0.0000 | |
| 289 | E | A | -2.4918 | |
| 290 | P | A | -2.4127 | |
| 291 | E | A | -3.1611 | |
| 292 | E | A | -3.0100 | |
| 293 | L | A | -1.6438 | |
| 294 | N | A | -2.1293 | |
| 295 | Q | A | -2.5595 | |
| 296 | T | A | -2.2799 | |
| 297 | E | A | -2.8541 | |
| 298 | Q | A | -2.6622 | |
| 299 | T | A | -1.5810 | |
| 300 | T | A | -1.0269 | |
| 301 | Y | A | -0.9162 | |
| 302 | E | A | -0.9207 | |
| 303 | V | A | 0.0000 | |
| 304 | E | A | 0.0000 | |
| 305 | G | A | -0.2412 | |
| 306 | I | A | 0.0000 | |
| 307 | G | A | 0.0000 | |
| 308 | Y | A | -0.0289 | |
| 309 | D | A | -0.6409 | |
| 310 | F | A | 0.0000 | |
| 311 | I | A | 0.2074 | |
| 312 | P | A | 0.0000 | |
| 313 | T | A | -0.8029 | |
| 314 | V | A | 0.0000 | |
| 315 | L | A | 0.0000 | |
| 316 | D | A | -0.3894 | |
| 317 | R | A | -0.9058 | |
| 318 | T | A | -0.7265 | |
| 319 | V | A | 0.0000 | |
| 320 | V | A | 0.0000 | |
| 321 | D | A | -1.7656 | |
| 322 | K | A | -2.1690 | |
| 323 | W | A | 0.0000 | |
| 324 | F | A | -0.3135 | |
| 325 | K | A | -0.4967 | |
| 326 | S | A | 0.0000 | |
| 327 | N | A | -1.9368 | |
| 328 | D | A | -1.8443 | |
| 329 | E | A | -2.3295 | |
| 330 | E | A | -1.4462 | |
| 331 | A | A | 0.0000 | |
| 332 | F | A | 0.0000 | |
| 333 | T | A | -0.6504 | |
| 334 | F | A | 0.0000 | |
| 335 | A | A | 0.0000 | |
| 336 | R | A | -0.3816 | |
| 337 | M | A | -0.2165 | |
| 338 | L | A | 0.0000 | |
| 339 | I | A | 0.0000 | |
| 340 | A | A | -0.4079 | |
| 341 | Q | A | -0.6910 | |
| 342 | E | A | 0.0000 | |
| 343 | G | A | 0.0000 | |
| 344 | L | A | 0.0000 | |
| 345 | L | A | 0.0000 | |
| 346 | C | A | 0.0000 | |
| 347 | G | A | 0.0000 | |
| 348 | G | A | 0.0000 | |
| 349 | S | A | 0.0000 | |
| 350 | A | A | 0.0000 | |
| 351 | G | A | 0.0000 | |
| 352 | S | A | 0.0000 | |
| 353 | T | A | 0.0000 | |
| 354 | V | A | 0.0000 | |
| 355 | A | A | 0.0000 | |
| 356 | V | A | 0.0000 | |
| 357 | A | A | 0.0000 | |
| 358 | V | A | 0.0000 | |
| 359 | K | A | -1.7532 | |
| 360 | A | A | 0.0000 | |
| 361 | A | A | 0.0000 | |
| 362 | Q | A | -2.7360 | |
| 363 | E | A | -2.8918 | |
| 364 | L | A | -2.6983 | |
| 365 | Q | A | -3.4799 | |
| 366 | E | A | -3.4694 | |
| 367 | G | A | -2.3026 | |
| 368 | Q | A | -2.2872 | |
| 369 | R | A | -1.8000 | |
| 370 | C | A | 0.0000 | |
| 371 | V | A | 0.0000 | |
| 372 | V | A | 0.0000 | |
| 373 | I | A | 0.0000 | |
| 374 | L | A | 0.0000 | |
| 375 | P | A | -0.1232 | |
| 376 | D | A | 0.0000 | |
| 377 | S | A | -0.0471 | |
| 378 | V | A | 0.0000 | |
| 379 | R | A | 0.0000 | |
| 380 | N | A | 0.0000 | |
| 381 | Y | A | 0.0000 | |
| 382 | M | A | 0.0000 | |
| 383 | T | A | -0.5564 | |
| 384 | K | A | -0.7727 | |
| 385 | F | A | 0.0000 | |
| 386 | L | A | 0.0000 | |
| 387 | S | A | 0.0000 | |
| 388 | D | A | -2.0586 | |
| 389 | R | A | -2.6295 | |
| 390 | W | A | -1.6593 | |
| 391 | M | A | 0.0000 | |
| 392 | L | A | -1.9642 | |
| 393 | Q | A | -2.2641 | |
| 394 | K | A | -2.2527 | |
| 395 | G | A | -1.9614 | |
| 396 | F | A | -1.3691 | |
| 397 | L | A | -2.3686 | |
| 398 | K | A | -3.5980 | |
| 399 | E | A | -4.0708 | |
| 400 | E | A | -4.7440 | |
| 401 | D | A | -4.6770 | |
| 402 | L | A | -3.4027 | |
| 403 | T | A | -3.5205 | |
| 404 | E | A | -4.2560 | |
| 405 | K | A | -3.3801 | |
| 406 | K | A | -2.2551 | |
| 407 | P | A | -0.5930 | |
| 408 | W | A | 0.4468 | |
| 409 | W | A | 0.0393 | |
| 410 | W | A | -0.4126 | |
| 411 | H | A | -1.0226 | |
| 412 | L | A | -1.0211 | |
| 413 | R | A | -2.1305 | |
| 414 | V | A | 0.0000 | |
| 415 | Q | A | -1.8102 | |
| 416 | E | A | -2.0461 | |
| 417 | L | A | -1.1856 | |
| 418 | G | A | -0.9159 | |
| 419 | L | A | -0.2771 | |
| 420 | S | A | 0.0508 | |
| 421 | A | A | 0.3185 | |
| 422 | P | A | 0.3693 | |
| 423 | L | A | -0.1896 | |
| 424 | T | A | 0.2932 | |
| 425 | V | A | 0.0000 | |
| 426 | L | A | 0.3335 | |
| 427 | P | A | -0.1770 | |
| 428 | T | A | -0.2302 | |
| 429 | I | A | -0.3269 | |
| 430 | T | A | -1.3676 | |
| 431 | C | A | 0.0000 | |
| 432 | G | A | -1.3973 | |
| 433 | H | A | -1.9008 | |
| 434 | T | A | 0.0000 | |
| 435 | I | A | -1.7090 | |
| 436 | E | A | -3.2411 | |
| 437 | I | A | -2.4152 | |
| 438 | L | A | 0.0000 | |
| 439 | R | A | -4.0073 | |
| 440 | E | A | -3.7677 | |
| 441 | K | A | -3.2422 | |
| 442 | G | A | -2.5514 | |
| 443 | F | A | -1.5810 | |
| 444 | D | A | -2.1444 | |
| 445 | Q | A | -1.1804 | |
| 446 | A | A | 0.0000 | |
| 447 | P | A | 0.0000 | |
| 448 | V | A | 0.0000 | |
| 449 | V | A | 0.6190 | |
| 450 | D | A | -0.3287 | |
| 451 | E | A | -1.4788 | |
| 452 | A | A | -0.5703 | |
| 453 | G | A | 0.1590 | |
| 454 | V | A | 1.3610 | |
| 455 | I | A | 0.7331 | |
| 456 | L | A | 0.3119 | |
| 457 | G | A | 0.0000 | |
| 458 | M | A | 0.0000 | |
| 459 | V | A | 0.0000 | |
| 460 | T | A | 0.0000 | |
| 461 | L | A | -0.7776 | |
| 462 | G | A | -0.3958 | |
| 463 | N | A | 0.0000 | |
| 464 | M | A | 0.0000 | |
| 465 | L | A | 0.8208 | |
| 466 | S | A | 0.3248 | |
| 467 | S | A | 0.0000 | |
| 468 | L | A | 0.2651 | |
| 469 | L | A | 1.2755 | |
| 470 | A | A | 0.1367 | |
| 471 | G | A | -0.7588 | |
| 472 | K | A | -1.8603 | |
| 473 | V | A | 0.0000 | |
| 474 | Q | A | -1.8707 | |
| 475 | P | A | -1.4288 | |
| 476 | S | A | -1.4031 | |
| 477 | D | A | -2.0774 | |
| 478 | Q | A | -2.1989 | |
| 479 | V | A | 0.0000 | |
| 480 | G | A | -1.8197 | |
| 481 | K | A | -2.4887 | |
| 482 | V | A | 0.0000 | |
| 483 | I | A | -1.2924 | |
| 484 | Y | A | 0.0000 | |
| 485 | K | A | -2.2352 | |
| 486 | Q | A | -2.0668 | |
| 487 | F | A | -1.2455 | |
| 488 | K | A | -1.3077 | |
| 489 | Q | A | -1.2473 | |
| 490 | I | A | 0.0000 | |
| 491 | R | A | -1.7522 | |
| 492 | L | A | -1.1278 | |
| 493 | T | A | -1.0541 | |
| 494 | D | A | -1.4521 | |
| 495 | T | A | -1.6875 | |
| 496 | L | A | 0.0000 | |
| 497 | G | A | 0.0000 | |
| 498 | R | A | -2.3126 | |
| 499 | L | A | 0.0000 | |
| 500 | S | A | -1.0873 | |
| 501 | H | A | -1.4899 | |
| 502 | I | A | 0.0000 | |
| 503 | L | A | 0.0000 | |
| 504 | E | A | -0.7373 | |
| 505 | M | A | -0.2748 | |
| 506 | D | A | -0.7866 | |
| 507 | H | A | 0.0000 | |
| 508 | F | A | 0.0000 | |
| 509 | A | A | 0.0000 | |
| 510 | L | A | 0.0000 | |
| 511 | V | A | 0.0000 | |
| 512 | V | A | -0.6119 | |
| 513 | H | A | -1.4960 | |
| 514 | E | A | -2.2313 | |
| 528 | Q | A | -0.8428 | |
| 529 | M | A | 0.5049 | |
| 530 | V | A | 0.0000 | |
| 531 | F | A | 0.5111 | |
| 532 | G | A | 0.0000 | |
| 533 | V | A | 0.1190 | |
| 534 | V | A | 0.0000 | |
| 535 | T | A | 0.0000 | |
| 536 | A | A | -0.2316 | |
| 537 | I | A | -0.5264 | |
| 538 | D | A | -0.8367 | |
| 539 | L | A | 0.0000 | |
| 540 | L | A | -0.3585 | |
| 541 | N | A | -1.2850 | |
| 542 | F | A | -0.9327 | |
| 543 | V | A | -0.9167 | |
| 544 | A | A | -1.7348 | |
| 545 | A | A | -1.7809 | |
| 546 | Q | A | -2.6009 | |
| 547 | E | A | -3.1708 | |
| 548 | R | A | -3.0508 | |
| 43 | W | B | 1.2425 | |
| 44 | I | B | 1.1454 | |
| 45 | R | B | -0.3046 | |
| 46 | P | B | 0.0000 | |
| 47 | D | B | -0.6372 | |
| 48 | A | B | -0.6284 | |
| 49 | P | B | -0.9275 | |
| 50 | S | B | -1.3129 | |
| 51 | R | B | -1.8338 | |
| 52 | C | B | -0.8395 | |
| 53 | T | B | -0.9369 | |
| 54 | W | B | -0.9326 | |
| 55 | Q | B | -1.2037 | |
| 56 | L | B | -0.5670 | |
| 57 | G | B | -1.0038 | |
| 58 | R | B | -1.7242 | |
| 59 | P | B | -1.4211 | |
| 60 | A | B | -1.1447 | |
| 61 | S | B | -1.3558 | |
| 62 | E | B | -2.2505 | |
| 63 | S | B | -1.5572 | |
| 64 | P | B | -1.1648 | |
| 65 | H | B | -1.3445 | |
| 66 | H | B | -1.5116 | |
| 67 | H | B | -1.1391 | |
| 68 | T | B | -0.5890 | |
| 69 | A | B | -0.6042 | |
| 70 | P | B | -1.0495 | |
| 71 | A | B | -1.1111 | |
| 72 | K | B | -2.0579 | |
| 73 | S | B | -1.8055 | |
| 74 | P | B | -1.6023 | |
| 75 | K | B | -2.3182 | |
| 76 | I | B | -1.3640 | |
| 77 | L | B | 0.0000 | |
| 78 | P | B | -1.2588 | |
| 79 | D | B | -1.2564 | |
| 80 | I | B | 0.0000 | |
| 81 | L | B | 0.0000 | |
| 82 | K | B | -1.6619 | |
| 83 | K | B | -1.2633 | |
| 84 | I | B | -0.7432 | |
| 85 | G | B | -1.1907 | |
| 86 | D | B | -2.0141 | |
| 87 | T | B | 0.0000 | |
| 88 | P | B | -1.0523 | |
| 89 | M | B | 0.0000 | |
| 90 | V | B | 0.0000 | |
| 91 | R | B | -1.3915 | |
| 92 | I | B | 0.0000 | |
| 93 | N | B | -1.4911 | |
| 94 | K | B | -1.6619 | |
| 95 | I | B | 0.0000 | |
| 96 | G | B | 0.0000 | |
| 97 | K | B | -3.0806 | |
| 98 | K | B | -2.4924 | |
| 99 | F | B | -1.4854 | |
| 100 | G | B | -2.0310 | |
| 101 | L | B | 0.0000 | |
| 102 | K | B | -3.8286 | |
| 103 | C | B | -3.1916 | |
| 104 | E | B | -2.1554 | |
| 105 | L | B | 0.0000 | |
| 106 | L | B | 0.0000 | |
| 107 | A | B | 0.0000 | |
| 108 | K | B | 0.0000 | |
| 109 | C | B | 0.0000 | |
| 110 | E | B | 0.0000 | |
| 111 | F | B | 0.0000 | |
| 112 | F | B | 0.0000 | |
| 113 | N | B | 0.0000 | |
| 114 | A | B | 0.0000 | |
| 115 | G | B | 0.0000 | |
| 116 | G | B | -0.0878 | |
| 117 | S | B | 0.0000 | |
| 118 | V | B | 0.0000 | |
| 119 | K | B | -0.2331 | |
| 120 | D | B | 0.0000 | |
| 121 | R | B | 0.0000 | |
| 122 | I | B | 0.0000 | |
| 123 | S | B | 0.0000 | |
| 124 | L | B | -0.0546 | |
| 125 | R | B | 0.0000 | |
| 126 | M | B | 0.0000 | |
| 127 | I | B | 0.0000 | |
| 128 | E | B | -1.4487 | |
| 129 | D | B | -1.9586 | |
| 130 | A | B | 0.0000 | |
| 131 | E | B | -2.7897 | |
| 132 | R | B | -3.3886 | |
| 133 | D | B | -3.2697 | |
| 134 | G | B | -2.3458 | |
| 135 | T | B | -1.8574 | |
| 136 | L | B | 0.0000 | |
| 137 | K | B | -2.6930 | |
| 138 | P | B | -1.6432 | |
| 139 | G | B | -1.5904 | |
| 140 | D | B | 0.0000 | |
| 141 | T | B | 0.0000 | |
| 142 | I | B | 0.0000 | |
| 143 | I | B | 0.0000 | |
| 144 | E | B | 0.0000 | |
| 145 | P | B | 0.0000 | |
| 146 | T | B | 0.0000 | |
| 147 | S | B | -0.1914 | |
| 148 | G | B | 0.0000 | |
| 149 | N | B | -0.2603 | |
| 150 | T | B | 0.0000 | |
| 151 | G | B | 0.0000 | |
| 152 | I | B | 0.0000 | |
| 153 | G | B | 0.0000 | |
| 154 | L | B | 0.0000 | |
| 155 | A | B | 0.0000 | |
| 156 | L | B | 0.0000 | |
| 157 | A | B | 0.0000 | |
| 158 | A | B | 0.0000 | |
| 159 | A | B | -0.5488 | |
| 160 | V | B | -0.4131 | |
| 161 | R | B | -0.9820 | |
| 162 | G | B | -1.0892 | |
| 163 | Y | B | -1.2024 | |
| 164 | R | B | -1.4356 | |
| 165 | C | B | 0.0000 | |
| 166 | I | B | 0.0000 | |
| 167 | I | B | 0.0000 | |
| 168 | V | B | 0.0000 | |
| 169 | M | B | 0.0000 | |
| 170 | P | B | -0.4165 | |
| 171 | E | B | -0.7354 | |
| 172 | K | B | -0.6902 | |
| 173 | M | B | 0.0000 | |
| 174 | S | B | 0.0000 | |
| 175 | S | B | -0.3219 | |
| 176 | E | B | 0.0000 | |
| 177 | K | B | 0.0000 | |
| 178 | V | B | 0.0000 | |
| 179 | D | B | -0.6748 | |
| 180 | V | B | 0.0000 | |
| 181 | L | B | 0.0000 | |
| 182 | R | B | -1.2730 | |
| 183 | A | B | -0.7686 | |
| 184 | L | B | 0.0000 | |
| 185 | G | B | -1.1070 | |
| 186 | A | B | 0.0000 | |
| 187 | E | B | -1.3196 | |
| 188 | I | B | 0.0000 | |
| 189 | V | B | 0.0000 | |
| 190 | R | B | 0.0000 | |
| 191 | T | B | 0.0000 | |
| 192 | P | B | 0.0000 | |
| 193 | T | B | -1.0213 | |
| 194 | N | B | -1.8950 | |
| 195 | A | B | -1.0073 | |
| 196 | R | B | -1.0656 | |
| 197 | F | B | 0.0000 | |
| 198 | D | B | -1.2672 | |
| 199 | S | B | 0.0000 | |
| 200 | P | B | -0.6784 | |
| 201 | E | B | 0.0000 | |
| 202 | S | B | 0.0000 | |
| 203 | H | B | 0.0000 | |
| 204 | V | B | 0.0000 | |
| 205 | G | B | 0.0000 | |
| 206 | V | B | 0.0000 | |
| 207 | A | B | 0.0000 | |
| 208 | W | B | -0.6171 | |
| 209 | R | B | -1.5654 | |
| 210 | L | B | 0.0000 | |
| 211 | K | B | -1.8564 | |
| 212 | N | B | -2.3722 | |
| 213 | E | B | -2.2978 | |
| 214 | I | B | 0.0000 | |
| 215 | P | B | -1.4717 | |
| 216 | N | B | -2.0725 | |
| 217 | S | B | 0.0000 | |
| 218 | H | B | -0.6817 | |
| 219 | I | B | 0.0142 | |
| 220 | L | B | 0.0000 | |
| 221 | D | B | 0.0000 | |
| 222 | Q | B | 0.0000 | |
| 223 | Y | B | 0.0000 | |
| 224 | R | B | -0.8038 | |
| 225 | N | B | -0.5188 | |
| 226 | A | B | -0.3624 | |
| 227 | S | B | 0.0000 | |
| 228 | N | B | 0.0000 | |
| 229 | P | B | -0.0678 | |
| 230 | L | B | -0.1345 | |
| 231 | A | B | 0.0000 | |
| 232 | H | B | 0.0000 | |
| 233 | Y | B | -0.1340 | |
| 234 | D | B | 0.0000 | |
| 235 | T | B | -0.7457 | |
| 236 | T | B | 0.0000 | |
| 237 | A | B | 0.0000 | |
| 238 | D | B | -1.8321 | |
| 239 | E | B | -2.0144 | |
| 240 | I | B | 0.0000 | |
| 241 | L | B | 0.0000 | |
| 242 | Q | B | -2.7691 | |
| 243 | Q | B | -2.4574 | |
| 244 | C | B | 0.0000 | |
| 245 | D | B | -3.1305 | |
| 246 | G | B | -2.7348 | |
| 247 | K | B | -2.9591 | |
| 248 | L | B | 0.0000 | |
| 249 | D | B | -1.5914 | |
| 250 | M | B | 0.0000 | |
| 251 | L | B | 0.0000 | |
| 252 | V | B | 0.0000 | |
| 253 | A | B | 0.0000 | |
| 254 | S | B | -0.0493 | |
| 255 | V | B | 0.0000 | |
| 256 | G | B | -0.0110 | |
| 257 | T | B | 0.0000 | |
| 258 | G | B | 0.0000 | |
| 259 | G | B | 0.0000 | |
| 260 | T | B | -0.0138 | |
| 261 | I | B | 0.0000 | |
| 262 | T | B | 0.0000 | |
| 263 | G | B | 0.0000 | |
| 264 | I | B | 0.0000 | |
| 265 | A | B | 0.0000 | |
| 266 | R | B | -0.7060 | |
| 267 | K | B | 0.0000 | |
| 268 | L | B | 0.0000 | |
| 269 | K | B | -1.2722 | |
| 270 | E | B | -1.9401 | |
| 271 | K | B | -2.5302 | |
| 272 | C | B | -1.8094 | |
| 273 | P | B | -1.2799 | |
| 274 | G | B | -1.3961 | |
| 275 | C | B | 0.0000 | |
| 276 | R | B | -1.6744 | |
| 277 | I | B | 0.0000 | |
| 278 | I | B | 0.0000 | |
| 279 | G | B | 0.0000 | |
| 280 | V | B | 0.0000 | |
| 281 | D | B | 0.0000 | |
| 282 | P | B | 0.0000 | |
| 283 | E | B | -1.6257 | |
| 284 | G | B | -1.5372 | |
| 285 | S | B | 0.0000 | |
| 286 | I | B | -0.5435 | |
| 287 | L | B | 0.0000 | |
| 288 | A | B | 0.0000 | |
| 289 | E | B | -2.5745 | |
| 290 | P | B | -2.3683 | |
| 291 | E | B | -3.1907 | |
| 292 | E | B | -3.0415 | |
| 293 | L | B | -1.6607 | |
| 294 | N | B | -2.1017 | |
| 295 | Q | B | -2.5581 | |
| 296 | T | B | -2.1393 | |
| 297 | E | B | -2.9603 | |
| 298 | Q | B | -2.4272 | |
| 299 | T | B | -1.5542 | |
| 300 | T | B | -1.0831 | |
| 301 | Y | B | -0.8888 | |
| 302 | E | B | -0.9975 | |
| 303 | V | B | 0.0000 | |
| 304 | E | B | 0.0000 | |
| 305 | G | B | -0.2297 | |
| 306 | I | B | 0.0000 | |
| 307 | G | B | 0.0000 | |
| 308 | Y | B | -0.0843 | |
| 309 | D | B | -0.8099 | |
| 310 | F | B | 0.0000 | |
| 311 | I | B | 0.2170 | |
| 312 | P | B | 0.0000 | |
| 313 | T | B | -0.7362 | |
| 314 | V | B | 0.0000 | |
| 315 | L | B | 0.0000 | |
| 316 | D | B | -0.4056 | |
| 317 | R | B | -1.0369 | |
| 318 | T | B | -0.9313 | |
| 319 | V | B | 0.0000 | |
| 320 | V | B | 0.0000 | |
| 321 | D | B | -2.7597 | |
| 322 | K | B | -2.4608 | |
| 323 | W | B | 0.0000 | |
| 324 | F | B | -0.3770 | |
| 325 | K | B | -0.4991 | |
| 326 | S | B | 0.0000 | |
| 327 | N | B | -1.9577 | |
| 328 | D | B | -1.8694 | |
| 329 | E | B | -2.1868 | |
| 330 | E | B | -1.4919 | |
| 331 | A | B | 0.0000 | |
| 332 | F | B | 0.0000 | |
| 333 | T | B | -0.4625 | |
| 334 | F | B | 0.0000 | |
| 335 | A | B | 0.0000 | |
| 336 | R | B | -0.3872 | |
| 337 | M | B | -0.2085 | |
| 338 | L | B | 0.0000 | |
| 339 | I | B | 0.0000 | |
| 340 | A | B | -0.4277 | |
| 341 | Q | B | -0.7384 | |
| 342 | E | B | 0.0000 | |
| 343 | G | B | 0.0000 | |
| 344 | L | B | 0.0000 | |
| 345 | L | B | 0.0000 | |
| 346 | C | B | 0.0000 | |
| 347 | G | B | 0.0000 | |
| 348 | G | B | 0.0000 | |
| 349 | S | B | 0.0000 | |
| 350 | A | B | 0.0000 | |
| 351 | G | B | 0.0000 | |
| 352 | S | B | 0.0000 | |
| 353 | T | B | 0.0000 | |
| 354 | V | B | 0.0000 | |
| 355 | A | B | 0.0000 | |
| 356 | V | B | 0.0000 | |
| 357 | A | B | 0.0000 | |
| 358 | V | B | 0.0000 | |
| 359 | K | B | -1.6031 | |
| 360 | A | B | 0.0000 | |
| 361 | A | B | 0.0000 | |
| 362 | Q | B | -2.7208 | |
| 363 | E | B | -2.9939 | |
| 364 | L | B | 0.0000 | |
| 365 | Q | B | -3.5941 | |
| 366 | E | B | -3.4618 | |
| 367 | G | B | -2.2888 | |
| 368 | Q | B | -2.5478 | |
| 369 | R | B | -1.8469 | |
| 370 | C | B | 0.0000 | |
| 371 | V | B | 0.0000 | |
| 372 | V | B | 0.0000 | |
| 373 | I | B | 0.0000 | |
| 374 | L | B | 0.0000 | |
| 375 | P | B | -0.1258 | |
| 376 | D | B | 0.0000 | |
| 377 | S | B | -0.0477 | |
| 378 | V | B | 0.0000 | |
| 379 | R | B | 0.0000 | |
| 380 | N | B | 0.0000 | |
| 381 | Y | B | 0.0000 | |
| 382 | M | B | 0.0000 | |
| 383 | T | B | -0.5318 | |
| 384 | K | B | -0.7189 | |
| 385 | F | B | 0.0000 | |
| 386 | L | B | 0.0000 | |
| 387 | S | B | 0.0000 | |
| 388 | D | B | -1.0319 | |
| 389 | R | B | -1.8233 | |
| 390 | W | B | -1.0066 | |
| 391 | M | B | 0.0000 | |
| 392 | L | B | 0.2863 | |
| 393 | Q | B | -1.3354 | |
| 394 | K | B | -1.5597 | |
| 395 | G | B | -0.6161 | |
| 396 | F | B | 0.0148 | |
| 397 | L | B | 1.1392 | |
| 405 | K | B | -2.4552 | |
| 406 | K | B | -2.4570 | |
| 407 | P | B | -0.9587 | |
| 408 | W | B | 0.1607 | |
| 409 | W | B | -0.0877 | |
| 410 | W | B | -0.7406 | |
| 411 | H | B | -1.2400 | |
| 412 | L | B | -1.0366 | |
| 413 | R | B | -2.2072 | |
| 414 | V | B | 0.0000 | |
| 415 | Q | B | -1.9725 | |
| 416 | E | B | -2.3658 | |
| 417 | L | B | -1.3531 | |
| 418 | G | B | -1.0877 | |
| 419 | L | B | -0.3659 | |
| 420 | S | B | 0.0413 | |
| 421 | A | B | 0.2682 | |
| 422 | P | B | 0.3269 | |
| 423 | L | B | -0.2079 | |
| 424 | T | B | 0.1853 | |
| 425 | V | B | 0.0000 | |
| 426 | L | B | 0.2594 | |
| 427 | P | B | -0.2022 | |
| 428 | T | B | -0.3235 | |
| 429 | I | B | -0.4022 | |
| 430 | T | B | -1.5753 | |
| 431 | C | B | 0.0000 | |
| 432 | G | B | -1.4604 | |
| 433 | H | B | -1.9338 | |
| 434 | T | B | 0.0000 | |
| 435 | I | B | -1.6911 | |
| 436 | E | B | -3.2220 | |
| 437 | I | B | -2.3823 | |
| 438 | L | B | 0.0000 | |
| 439 | R | B | -4.0973 | |
| 440 | E | B | -3.8549 | |
| 441 | K | B | -3.4998 | |
| 442 | G | B | -2.6964 | |
| 443 | F | B | -1.6790 | |
| 444 | D | B | -2.2457 | |
| 445 | Q | B | -1.2123 | |
| 446 | A | B | 0.0000 | |
| 447 | P | B | 0.0000 | |
| 448 | V | B | 0.0000 | |
| 449 | V | B | 0.5640 | |
| 450 | D | B | -0.3913 | |
| 451 | E | B | -1.5262 | |
| 452 | A | B | -0.5972 | |
| 453 | G | B | 0.0352 | |
| 454 | V | B | 1.2616 | |
| 455 | I | B | 0.7250 | |
| 456 | L | B | 0.5110 | |
| 457 | G | B | 0.0000 | |
| 458 | M | B | 0.0000 | |
| 459 | V | B | 0.0000 | |
| 460 | T | B | 0.0000 | |
| 461 | L | B | 0.0000 | |
| 462 | G | B | -0.4392 | |
| 463 | N | B | 0.0000 | |
| 464 | M | B | 0.0000 | |
| 465 | L | B | 0.7961 | |
| 466 | S | B | 0.0000 | |
| 467 | S | B | 0.0000 | |
| 468 | L | B | 0.3446 | |
| 469 | L | B | 1.3262 | |
| 470 | A | B | 0.2045 | |
| 471 | G | B | -0.6523 | |
| 472 | K | B | -1.4138 | |
| 473 | V | B | 0.0000 | |
| 474 | Q | B | -2.0061 | |
| 475 | P | B | -1.5831 | |
| 476 | S | B | -1.6873 | |
| 477 | D | B | -2.6729 | |
| 478 | Q | B | -2.4815 | |
| 479 | V | B | 0.0000 | |
| 480 | G | B | -1.9561 | |
| 481 | K | B | -2.5998 | |
| 482 | V | B | 0.0000 | |
| 483 | I | B | -1.1369 | |
| 484 | Y | B | 0.0000 | |
| 485 | K | B | -1.9925 | |
| 486 | Q | B | -1.4965 | |
| 487 | F | B | -0.9564 | |
| 488 | K | B | -1.3657 | |
| 489 | Q | B | -1.4579 | |
| 490 | I | B | 0.0000 | |
| 491 | R | B | -1.7910 | |
| 492 | L | B | -1.2593 | |
| 493 | T | B | -1.0184 | |
| 494 | D | B | 0.0000 | |
| 495 | T | B | -1.5981 | |
| 496 | L | B | 0.0000 | |
| 497 | G | B | 0.0000 | |
| 498 | R | B | -1.7938 | |
| 499 | L | B | 0.0000 | |
| 500 | S | B | -0.8437 | |
| 501 | H | B | -1.2212 | |
| 502 | I | B | 0.0000 | |
| 503 | L | B | 0.0000 | |
| 504 | E | B | -0.5749 | |
| 505 | M | B | -0.1288 | |
| 506 | D | B | 0.0000 | |
| 507 | H | B | 0.0000 | |
| 508 | F | B | 0.0000 | |
| 509 | A | B | 0.0000 | |
| 510 | L | B | 0.0000 | |
| 511 | V | B | 0.0000 | |
| 512 | V | B | -0.8086 | |
| 513 | H | B | -1.7440 | |
| 514 | E | B | -2.7098 | |
| 515 | Q | B | -2.2167 | |
| 518 | Q | B | -1.0024 | |
| 519 | M | B | 0.0959 | |
| 520 | V | B | 0.0000 | |
| 521 | F | B | 0.4267 | |
| 522 | G | B | 0.0000 | |
| 523 | V | B | 0.0832 | |
| 524 | V | B | 0.0000 | |
| 525 | T | B | 0.0000 | |
| 526 | A | B | -0.2509 | |
| 527 | I | B | -0.5873 | |
| 528 | D | B | -0.9020 | |
| 529 | L | B | 0.0000 | |
| 530 | L | B | -0.5354 | |
| 531 | N | B | -1.0647 | |
| 532 | F | B | -0.8946 | |
| 533 | V | B | -0.8399 | |
| 534 | A | B | -1.7615 | |
| 535 | A | B | -1.8827 | |
| 536 | Q | B | -2.5402 | |
| 537 | E | B | -3.1434 | |
| 538 | R | B | -3.0274 |
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 | -0.601 | 3.4323 | View | CSV | PDB |
| 4.5 | -0.6518 | 3.4323 | View | CSV | PDB |
| 5.0 | -0.7143 | 3.4323 | View | CSV | PDB |
| 5.5 | -0.7751 | 3.4323 | View | CSV | PDB |
| 6.0 | -0.8214 | 3.4323 | View | CSV | PDB |
| 6.5 | -0.8441 | 3.4323 | View | CSV | PDB |
| 7.0 | -0.843 | 3.4323 | View | CSV | PDB |
| 7.5 | -0.8253 | 3.4323 | View | CSV | PDB |
| 8.0 | -0.7988 | 3.4323 | View | CSV | PDB |
| 8.5 | -0.7666 | 3.4323 | View | CSV | PDB |
| 9.0 | -0.7289 | 3.4323 | 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