| Chain sequence(s) |
A: MSSSSSSSTSMIDLMAAIIKGEPVIVSDPANASAYESVAAELSSMLIENRQFAMIVTTSIAVLIGCIVMLVWRRSGSGNSKRVEPLKPLVIKPREEEIDDGRKKVTIFFGTQTGTAEGFAKALGEEAKARYEKTRFKIVDLDDYAADDDEYEEKLKKEDVAFFFLATYGDGEPTDNAARFYKWFTEGNDRGEWLKNLKYGVFGLGNRQYEHFNKVAKVVDDILVEQGAQRLVQVGLGDDDQCIEDDFTAWREALWPELDTILREEGDTAVATPYTAAVLEYRVSIHDSEDAKFNDINMANGNGYTVFDAQHPYKANVAVKRELHTPESDRSCIHLEFDIAGSGLTYETGDHVGVLCDNLSETVDEALRLLDMSPDTYFSLHAEKEDGTPISSSLPPPFPPCNLRTALTRYACLLSSPKKSALVALAAHASDPTEAERLKHLASPAGKDEYSKWVVESQRSLLEVMAEFPSAKPPLGVFFAGVAPRLQPRFYSISSSPKIAETRIHVTCALVYEKMPTGRIHKGVCSTWMKNAVPYEKSENCSSAPIFVRQSNFKLPSDSKVPIIMIGPGTGLAPFRGFLQERLALVESGVELGPSVLFFGCRNRRMDFIYEEELQRFVESGALAELSVAFSREGPTKEYVQHKMMDKASDIWNMISQGAYLYVCGDAKGMARDVHRSLHTIAQEQGSMDSTKAEGFVKNLQTSGRYLRDVW
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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:13:06)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b42f35614b2d9d9/tmp/folded.pdb (00:13:06)
[INFO] Main: Simulation completed successfully. (00:16:20)
|
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 | 0.8692 | |
| 2 | S | A | 0.1078 | |
| 3 | S | A | -0.2190 | |
| 4 | S | A | -0.4404 | |
| 5 | S | A | -0.5869 | |
| 6 | S | A | -0.5922 | |
| 7 | S | A | -0.5684 | |
| 8 | S | A | -0.3376 | |
| 9 | T | A | 0.2207 | |
| 10 | S | A | 0.4375 | |
| 11 | M | A | 1.4879 | |
| 12 | I | A | 1.8288 | |
| 13 | D | A | -0.0021 | |
| 14 | L | A | 0.0000 | |
| 15 | M | A | 1.3262 | |
| 16 | A | A | 0.3530 | |
| 17 | A | A | -0.0936 | |
| 18 | I | A | 0.5688 | |
| 19 | I | A | 0.9293 | |
| 20 | K | A | -1.3492 | |
| 21 | G | A | -1.3945 | |
| 22 | E | A | -1.8372 | |
| 23 | P | A | -0.5975 | |
| 24 | V | A | 0.9621 | |
| 25 | I | A | 2.2175 | |
| 26 | V | A | 1.0014 | |
| 27 | S | A | -0.2608 | |
| 28 | D | A | -1.6228 | |
| 29 | P | A | -1.2865 | |
| 30 | A | A | -1.1120 | |
| 31 | N | A | -1.7438 | |
| 32 | A | A | -0.8334 | |
| 33 | S | A | -0.8191 | |
| 34 | A | A | -0.3041 | |
| 35 | Y | A | 0.0170 | |
| 36 | E | A | -1.3393 | |
| 37 | S | A | -0.5445 | |
| 38 | V | A | 0.6369 | |
| 39 | A | A | 0.0154 | |
| 40 | A | A | -0.5828 | |
| 41 | E | A | -0.9965 | |
| 42 | L | A | 0.2410 | |
| 43 | S | A | 0.4496 | |
| 44 | S | A | -0.0752 | |
| 45 | M | A | -0.0525 | |
| 46 | L | A | 0.3531 | |
| 47 | I | A | 0.7675 | |
| 48 | E | A | -1.5064 | |
| 49 | N | A | -1.6986 | |
| 50 | R | A | -1.9592 | |
| 51 | Q | A | -1.2920 | |
| 52 | F | A | 0.6616 | |
| 53 | A | A | 0.6673 | |
| 54 | M | A | 1.1338 | |
| 55 | I | A | 2.1915 | |
| 56 | V | A | 2.1967 | |
| 57 | T | A | 1.9822 | |
| 58 | T | A | 2.0753 | |
| 59 | S | A | 2.6250 | |
| 60 | I | A | 3.6374 | |
| 61 | A | A | 2.8026 | |
| 62 | V | A | 3.8056 | |
| 63 | L | A | 4.3429 | |
| 64 | I | A | 4.2048 | |
| 65 | G | A | 3.0001 | |
| 66 | C | A | 3.5239 | |
| 67 | I | A | 3.7504 | |
| 68 | V | A | 3.1391 | |
| 69 | M | A | 2.1674 | |
| 70 | L | A | 1.6590 | |
| 71 | V | A | 1.5620 | |
| 72 | W | A | 0.9081 | |
| 73 | R | A | -1.4119 | |
| 74 | R | A | -1.9322 | |
| 75 | S | A | -1.1845 | |
| 76 | G | A | -1.6021 | |
| 77 | S | A | -1.7499 | |
| 78 | G | A | -1.8068 | |
| 79 | N | A | -2.4879 | |
| 80 | S | A | -2.1245 | |
| 81 | K | A | -2.9014 | |
| 82 | R | A | -2.6263 | |
| 83 | V | A | -0.3585 | |
| 84 | E | A | -1.6910 | |
| 85 | P | A | -0.2752 | |
| 86 | L | A | 0.6430 | |
| 87 | K | A | -0.3573 | |
| 88 | P | A | 1.1252 | |
| 89 | L | A | 2.5895 | |
| 90 | V | A | 2.6943 | |
| 91 | I | A | 2.1766 | |
| 92 | K | A | -0.9950 | |
| 93 | P | A | -1.8935 | |
| 94 | R | A | -3.7673 | |
| 95 | E | A | -4.1502 | |
| 96 | E | A | -3.8255 | |
| 97 | E | A | -3.1493 | |
| 98 | I | A | -1.1185 | |
| 99 | D | A | -2.7898 | |
| 100 | D | A | -2.6589 | |
| 101 | G | A | -2.6010 | |
| 102 | R | A | -3.6197 | |
| 103 | K | A | -3.2861 | |
| 104 | K | A | -2.9095 | |
| 105 | V | A | 0.0000 | |
| 106 | T | A | 0.0000 | |
| 107 | I | A | 0.0000 | |
| 108 | F | A | 0.0000 | |
| 109 | F | A | 0.0000 | |
| 110 | G | A | 0.0000 | |
| 111 | T | A | -0.4659 | |
| 112 | Q | A | -0.5324 | |
| 113 | T | A | -0.6953 | |
| 114 | G | A | -0.8669 | |
| 115 | T | A | -0.4451 | |
| 116 | A | A | 0.0000 | |
| 117 | E | A | -0.7037 | |
| 118 | G | A | -0.5424 | |
| 119 | F | A | 0.0000 | |
| 120 | A | A | 0.0000 | |
| 121 | K | A | 0.0000 | |
| 122 | A | A | -0.1304 | |
| 123 | L | A | 0.0000 | |
| 124 | G | A | 0.0000 | |
| 125 | E | A | -0.4031 | |
| 126 | E | A | 0.0000 | |
| 127 | A | A | 0.0000 | |
| 128 | K | A | -1.5763 | |
| 129 | A | A | -0.8496 | |
| 130 | R | A | -1.0061 | |
| 131 | Y | A | 0.0000 | |
| 132 | E | A | -2.8824 | |
| 133 | K | A | -3.1919 | |
| 134 | T | A | 0.0000 | |
| 135 | R | A | -2.3922 | |
| 136 | F | A | 0.0000 | |
| 137 | K | A | -0.9809 | |
| 138 | I | A | 0.0000 | |
| 139 | V | A | 0.0000 | |
| 140 | D | A | -1.1717 | |
| 141 | L | A | 0.0000 | |
| 142 | D | A | -1.8185 | |
| 143 | D | A | -2.4974 | |
| 144 | Y | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | A | A | -1.8026 | |
| 147 | D | A | -3.1496 | |
| 148 | D | A | -3.0938 | |
| 149 | D | A | -3.5305 | |
| 150 | E | A | -2.9889 | |
| 151 | Y | A | 0.0000 | |
| 152 | E | A | -3.4029 | |
| 153 | E | A | -3.9442 | |
| 154 | K | A | -3.2617 | |
| 155 | L | A | 0.0000 | |
| 156 | K | A | -4.2974 | |
| 157 | K | A | -3.9952 | |
| 158 | E | A | 0.0000 | |
| 159 | D | A | -3.5388 | |
| 160 | V | A | 0.0000 | |
| 161 | A | A | 0.0000 | |
| 162 | F | A | 0.0000 | |
| 163 | F | A | 0.0000 | |
| 164 | F | A | 0.0000 | |
| 165 | L | A | 0.0000 | |
| 166 | A | A | -0.2248 | |
| 167 | T | A | -0.3110 | |
| 168 | Y | A | -0.2102 | |
| 169 | G | A | -0.3873 | |
| 170 | D | A | -0.9587 | |
| 171 | G | A | 0.0000 | |
| 172 | E | A | -0.7111 | |
| 173 | P | A | 0.0000 | |
| 174 | T | A | 0.0000 | |
| 175 | D | A | -1.0217 | |
| 176 | N | A | -1.1554 | |
| 177 | A | A | 0.0000 | |
| 178 | A | A | -0.8686 | |
| 179 | R | A | -1.4196 | |
| 180 | F | A | 0.0000 | |
| 181 | Y | A | 0.0000 | |
| 182 | K | A | -1.9276 | |
| 183 | W | A | -1.8547 | |
| 184 | F | A | 0.0000 | |
| 185 | T | A | -1.6730 | |
| 186 | E | A | -2.7896 | |
| 187 | G | A | -2.4641 | |
| 188 | N | A | -3.2820 | |
| 189 | D | A | -3.2112 | |
| 190 | R | A | -2.5509 | |
| 191 | G | A | -2.7668 | |
| 192 | E | A | -3.2450 | |
| 193 | W | A | -2.3108 | |
| 194 | L | A | 0.0000 | |
| 195 | K | A | -3.4364 | |
| 196 | N | A | -3.6455 | |
| 197 | L | A | 0.0000 | |
| 198 | K | A | -2.2540 | |
| 199 | Y | A | 0.0000 | |
| 200 | G | A | 0.0000 | |
| 201 | V | A | 0.0000 | |
| 202 | F | A | 0.0000 | |
| 203 | G | A | 0.0000 | |
| 204 | L | A | 0.0000 | |
| 205 | G | A | 0.0000 | |
| 206 | N | A | -2.5615 | |
| 207 | R | A | -3.1961 | |
| 208 | Q | A | -2.8861 | |
| 209 | Y | A | -2.1192 | |
| 210 | E | A | -2.2540 | |
| 211 | H | A | -1.5532 | |
| 212 | F | A | -1.2611 | |
| 213 | N | A | 0.0000 | |
| 214 | K | A | -0.8777 | |
| 215 | V | A | 0.0000 | |
| 216 | A | A | 0.0000 | |
| 217 | K | A | -0.9823 | |
| 218 | V | A | -0.6133 | |
| 219 | V | A | 0.0000 | |
| 220 | D | A | 0.0000 | |
| 221 | D | A | -1.9339 | |
| 222 | I | A | -1.2239 | |
| 223 | L | A | 0.0000 | |
| 224 | V | A | -1.3498 | |
| 225 | E | A | -2.5437 | |
| 226 | Q | A | 0.0000 | |
| 227 | G | A | 0.0000 | |
| 228 | A | A | 0.0000 | |
| 229 | Q | A | -2.2102 | |
| 230 | R | A | -1.6632 | |
| 231 | L | A | -1.0830 | |
| 232 | V | A | 0.0000 | |
| 233 | Q | A | -1.0779 | |
| 234 | V | A | -0.4755 | |
| 235 | G | A | 0.0000 | |
| 236 | L | A | 0.0035 | |
| 237 | G | A | 0.0000 | |
| 238 | D | A | 0.0000 | |
| 239 | D | A | -3.3031 | |
| 240 | D | A | -3.3975 | |
| 241 | Q | A | -3.0127 | |
| 242 | C | A | -1.8498 | |
| 243 | I | A | -1.7682 | |
| 244 | E | A | -1.7551 | |
| 245 | D | A | -2.4139 | |
| 246 | D | A | -1.7403 | |
| 247 | F | A | 0.0000 | |
| 248 | T | A | -1.4731 | |
| 249 | A | A | -1.3485 | |
| 250 | W | A | 0.0000 | |
| 251 | R | A | -1.3889 | |
| 252 | E | A | -2.0311 | |
| 253 | A | A | -1.2707 | |
| 254 | L | A | 0.0000 | |
| 255 | W | A | 0.0000 | |
| 256 | P | A | -1.1072 | |
| 257 | E | A | -1.1848 | |
| 258 | L | A | 0.0000 | |
| 259 | D | A | -1.1890 | |
| 260 | T | A | -0.8356 | |
| 261 | I | A | -0.6650 | |
| 262 | L | A | 0.0000 | |
| 263 | R | A | -2.2979 | |
| 264 | E | A | -3.3227 | |
| 265 | E | A | -3.1645 | |
| 266 | G | A | -2.1804 | |
| 267 | D | A | -2.2272 | |
| 268 | T | A | -0.7724 | |
| 269 | A | A | 0.0474 | |
| 270 | V | A | 0.6376 | |
| 271 | A | A | 0.3791 | |
| 272 | T | A | 0.1582 | |
| 273 | P | A | 0.0058 | |
| 274 | Y | A | 0.2243 | |
| 275 | T | A | 0.1423 | |
| 276 | A | A | 0.1776 | |
| 277 | A | A | 0.1981 | |
| 278 | V | A | 0.3140 | |
| 279 | L | A | -0.0328 | |
| 280 | E | A | -0.6457 | |
| 281 | Y | A | 0.0000 | |
| 282 | R | A | -0.8805 | |
| 283 | V | A | 0.4914 | |
| 284 | S | A | 0.7831 | |
| 285 | I | A | 1.4508 | |
| 286 | H | A | -0.7998 | |
| 287 | D | A | -2.6072 | |
| 288 | S | A | -2.5471 | |
| 289 | E | A | -3.1075 | |
| 290 | D | A | -2.6357 | |
| 291 | A | A | -2.3029 | |
| 292 | K | A | -2.1399 | |
| 293 | F | A | 0.1748 | |
| 294 | N | A | -0.8247 | |
| 295 | D | A | -1.3603 | |
| 296 | I | A | 0.5989 | |
| 297 | N | A | -0.9591 | |
| 298 | M | A | -0.3340 | |
| 299 | A | A | -0.7101 | |
| 300 | N | A | -1.7875 | |
| 301 | G | A | -1.9732 | |
| 302 | N | A | -2.0280 | |
| 303 | G | A | -1.0708 | |
| 304 | Y | A | 0.1665 | |
| 305 | T | A | 0.3438 | |
| 306 | V | A | 1.4286 | |
| 307 | F | A | 0.7413 | |
| 308 | D | A | -0.3254 | |
| 309 | A | A | -0.9419 | |
| 310 | Q | A | -1.2235 | |
| 311 | H | A | -0.8633 | |
| 312 | P | A | -0.4594 | |
| 313 | Y | A | -0.6548 | |
| 314 | K | A | -1.8805 | |
| 315 | A | A | 0.0000 | |
| 316 | N | A | -1.1752 | |
| 317 | V | A | 0.0000 | |
| 318 | A | A | -0.7198 | |
| 319 | V | A | -0.8574 | |
| 320 | K | A | -1.5958 | |
| 321 | R | A | -2.2455 | |
| 322 | E | A | -1.5745 | |
| 323 | L | A | -0.7701 | |
| 324 | H | A | -1.6359 | |
| 325 | T | A | -1.7376 | |
| 326 | P | A | -1.8217 | |
| 327 | E | A | -2.8007 | |
| 328 | S | A | -2.5432 | |
| 329 | D | A | -2.7513 | |
| 330 | R | A | -1.8248 | |
| 331 | S | A | 0.0000 | |
| 332 | C | A | 0.0000 | |
| 333 | I | A | 0.0000 | |
| 334 | H | A | 0.0000 | |
| 335 | L | A | 0.0000 | |
| 336 | E | A | 0.0000 | |
| 337 | F | A | 0.0000 | |
| 338 | D | A | -1.4843 | |
| 339 | I | A | 0.0000 | |
| 340 | A | A | -1.0053 | |
| 341 | G | A | -0.6686 | |
| 342 | S | A | -0.4502 | |
| 343 | G | A | -0.2068 | |
| 344 | L | A | 0.0759 | |
| 345 | T | A | -0.6462 | |
| 346 | Y | A | 0.0000 | |
| 347 | E | A | -2.5534 | |
| 348 | T | A | 0.0000 | |
| 349 | G | A | 0.0000 | |
| 350 | D | A | 0.0000 | |
| 351 | H | A | 0.0000 | |
| 352 | V | A | 0.0000 | |
| 353 | G | A | 0.0000 | |
| 354 | V | A | 0.0000 | |
| 355 | L | A | -0.7816 | |
| 356 | C | A | 0.0000 | |
| 357 | D | A | -0.8726 | |
| 358 | N | A | 0.0000 | |
| 359 | L | A | -0.8689 | |
| 360 | S | A | -1.4788 | |
| 361 | E | A | -2.3084 | |
| 362 | T | A | -1.5094 | |
| 363 | V | A | 0.0000 | |
| 364 | D | A | -2.4630 | |
| 365 | E | A | -2.2983 | |
| 366 | A | A | 0.0000 | |
| 367 | L | A | 0.0000 | |
| 368 | R | A | -2.8574 | |
| 369 | L | A | 0.0000 | |
| 370 | L | A | 0.0000 | |
| 371 | D | A | -2.5892 | |
| 372 | M | A | -1.5021 | |
| 373 | S | A | -1.4404 | |
| 374 | P | A | -1.8840 | |
| 375 | D | A | -2.1926 | |
| 376 | T | A | -1.0985 | |
| 377 | Y | A | 0.0000 | |
| 378 | F | A | 0.0000 | |
| 379 | S | A | 0.2846 | |
| 380 | L | A | 0.0000 | |
| 381 | H | A | -1.2225 | |
| 382 | A | A | -1.2939 | |
| 383 | E | A | -2.5941 | |
| 384 | K | A | -3.2716 | |
| 385 | E | A | -3.6847 | |
| 386 | D | A | -3.4906 | |
| 387 | G | A | -2.6459 | |
| 388 | T | A | -1.8834 | |
| 389 | P | A | -1.4476 | |
| 390 | I | A | -0.8896 | |
| 391 | S | A | -0.4567 | |
| 392 | S | A | 0.0000 | |
| 393 | S | A | -0.5473 | |
| 394 | L | A | 0.0000 | |
| 395 | P | A | -0.5173 | |
| 396 | P | A | -0.3968 | |
| 397 | P | A | -0.4959 | |
| 398 | F | A | 0.0000 | |
| 399 | P | A | -0.2344 | |
| 400 | P | A | -0.4055 | |
| 401 | C | A | 0.0000 | |
| 402 | N | A | -1.1821 | |
| 403 | L | A | 0.0000 | |
| 404 | R | A | -1.6673 | |
| 405 | T | A | -1.1855 | |
| 406 | A | A | 0.0000 | |
| 407 | L | A | 0.0000 | |
| 408 | T | A | -1.1588 | |
| 409 | R | A | -1.7912 | |
| 410 | Y | A | -1.1331 | |
| 411 | A | A | 0.0000 | |
| 412 | C | A | -0.6826 | |
| 413 | L | A | 0.0000 | |
| 414 | L | A | -0.1596 | |
| 415 | S | A | -0.3250 | |
| 416 | S | A | -0.5889 | |
| 417 | P | A | 0.0000 | |
| 418 | K | A | -0.7214 | |
| 419 | K | A | -0.9148 | |
| 420 | S | A | -0.5341 | |
| 421 | A | A | 0.0000 | |
| 422 | L | A | 0.0000 | |
| 423 | V | A | -0.5507 | |
| 424 | A | A | 0.0000 | |
| 425 | L | A | 0.0000 | |
| 426 | A | A | 0.0000 | |
| 427 | A | A | -0.5125 | |
| 428 | H | A | -0.6861 | |
| 429 | A | A | -1.0988 | |
| 430 | S | A | -0.9827 | |
| 431 | D | A | -1.4460 | |
| 432 | P | A | -1.4417 | |
| 433 | T | A | -1.6031 | |
| 434 | E | A | -2.1193 | |
| 435 | A | A | -2.0902 | |
| 436 | E | A | -3.1456 | |
| 437 | R | A | -2.4829 | |
| 438 | L | A | 0.0000 | |
| 439 | K | A | -2.8038 | |
| 440 | H | A | -2.1562 | |
| 441 | L | A | 0.0000 | |
| 442 | A | A | -1.3776 | |
| 443 | S | A | -1.1980 | |
| 444 | P | A | -1.1594 | |
| 445 | A | A | -0.8817 | |
| 446 | G | A | 0.0000 | |
| 447 | K | A | -2.1361 | |
| 448 | D | A | -2.6300 | |
| 449 | E | A | -2.1362 | |
| 450 | Y | A | 0.0000 | |
| 451 | S | A | -1.9622 | |
| 452 | K | A | -2.8854 | |
| 453 | W | A | -1.5617 | |
| 454 | V | A | 0.0000 | |
| 455 | V | A | -1.0663 | |
| 456 | E | A | -2.3740 | |
| 457 | S | A | -1.6260 | |
| 458 | Q | A | -1.8302 | |
| 459 | R | A | -1.2220 | |
| 460 | S | A | 0.0000 | |
| 461 | L | A | 0.0000 | |
| 462 | L | A | 0.0000 | |
| 463 | E | A | -1.0870 | |
| 464 | V | A | 0.0000 | |
| 465 | M | A | 0.0000 | |
| 466 | A | A | -1.3171 | |
| 467 | E | A | -2.0001 | |
| 468 | F | A | 0.0000 | |
| 469 | P | A | -1.3038 | |
| 470 | S | A | -1.1148 | |
| 471 | A | A | 0.0000 | |
| 472 | K | A | -1.4967 | |
| 473 | P | A | 0.0000 | |
| 474 | P | A | -0.4913 | |
| 475 | L | A | 0.0000 | |
| 476 | G | A | 0.0000 | |
| 477 | V | A | 0.0000 | |
| 478 | F | A | 0.0000 | |
| 479 | F | A | 0.0000 | |
| 480 | A | A | -0.4925 | |
| 481 | G | A | -0.2061 | |
| 482 | V | A | 0.0000 | |
| 483 | A | A | 0.0000 | |
| 484 | P | A | -1.0328 | |
| 485 | R | A | -1.7972 | |
| 486 | L | A | 0.0000 | |
| 487 | Q | A | -1.5109 | |
| 488 | P | A | -1.1225 | |
| 489 | R | A | -1.3587 | |
| 490 | F | A | 0.0000 | |
| 491 | Y | A | -0.0957 | |
| 492 | S | A | 0.0000 | |
| 493 | I | A | 0.0000 | |
| 494 | S | A | 0.0000 | |
| 495 | S | A | 0.0000 | |
| 496 | S | A | 0.0000 | |
| 497 | P | A | -1.9119 | |
| 498 | K | A | -1.7311 | |
| 499 | I | A | 0.0458 | |
| 500 | A | A | -1.0143 | |
| 501 | E | A | -2.4969 | |
| 502 | T | A | -1.6557 | |
| 503 | R | A | -1.5154 | |
| 504 | I | A | 0.0000 | |
| 505 | H | A | 0.0000 | |
| 506 | V | A | 0.0000 | |
| 507 | T | A | 0.0000 | |
| 508 | C | A | 0.0000 | |
| 509 | A | A | 0.1356 | |
| 510 | L | A | 0.3438 | |
| 511 | V | A | 0.7617 | |
| 512 | Y | A | 0.3364 | |
| 513 | E | A | -1.7704 | |
| 514 | K | A | -2.3050 | |
| 515 | M | A | -1.6187 | |
| 516 | P | A | -1.3764 | |
| 517 | T | A | -0.9388 | |
| 518 | G | A | -1.0145 | |
| 519 | R | A | -1.0766 | |
| 520 | I | A | -0.4348 | |
| 521 | H | A | -0.7176 | |
| 522 | K | A | -0.1849 | |
| 523 | G | A | 0.3333 | |
| 524 | V | A | 0.1995 | |
| 525 | C | A | 0.0000 | |
| 526 | S | A | 0.0000 | |
| 527 | T | A | 0.0000 | |
| 528 | W | A | -0.4402 | |
| 529 | M | A | 0.0000 | |
| 530 | K | A | -1.2665 | |
| 531 | N | A | -1.3366 | |
| 532 | A | A | 0.0000 | |
| 533 | V | A | -0.4502 | |
| 534 | P | A | 0.0000 | |
| 535 | Y | A | -0.9607 | |
| 536 | E | A | -2.1942 | |
| 537 | K | A | -2.5172 | |
| 538 | S | A | -2.0337 | |
| 539 | E | A | -2.6482 | |
| 540 | N | A | -2.0363 | |
| 541 | C | A | -1.1115 | |
| 542 | S | A | -0.3733 | |
| 543 | S | A | -0.7624 | |
| 544 | A | A | 0.0000 | |
| 545 | P | A | -0.8219 | |
| 546 | I | A | 0.0000 | |
| 547 | F | A | 0.0000 | |
| 548 | V | A | -0.3460 | |
| 549 | R | A | -0.9645 | |
| 550 | Q | A | -1.9145 | |
| 551 | S | A | -1.6475 | |
| 552 | N | A | -1.7232 | |
| 553 | F | A | 0.0000 | |
| 554 | K | A | -0.9717 | |
| 555 | L | A | -0.3187 | |
| 556 | P | A | -0.8255 | |
| 557 | S | A | -1.2191 | |
| 558 | D | A | -2.2161 | |
| 559 | S | A | -1.6587 | |
| 560 | K | A | -2.1695 | |
| 561 | V | A | -1.0630 | |
| 562 | P | A | 0.0000 | |
| 563 | I | A | 0.0000 | |
| 564 | I | A | 0.0000 | |
| 565 | M | A | 0.0000 | |
| 566 | I | A | 0.0000 | |
| 567 | G | A | 0.0000 | |
| 568 | P | A | -0.2997 | |
| 569 | G | A | -0.5227 | |
| 570 | T | A | -0.3242 | |
| 571 | G | A | 0.0000 | |
| 572 | L | A | 0.0000 | |
| 573 | A | A | 0.0000 | |
| 574 | P | A | 0.0000 | |
| 575 | F | A | 0.0000 | |
| 576 | R | A | 0.0000 | |
| 577 | G | A | 0.0000 | |
| 578 | F | A | 0.0000 | |
| 579 | L | A | 0.0000 | |
| 580 | Q | A | 0.0000 | |
| 581 | E | A | -0.3059 | |
| 582 | R | A | 0.0000 | |
| 583 | L | A | -0.2050 | |
| 584 | A | A | -0.3846 | |
| 585 | L | A | -0.4351 | |
| 586 | V | A | -0.5734 | |
| 587 | E | A | -1.7339 | |
| 588 | S | A | -0.9864 | |
| 589 | G | A | -0.9138 | |
| 590 | V | A | -0.5668 | |
| 591 | E | A | -1.8822 | |
| 592 | L | A | -1.1463 | |
| 593 | G | A | 0.0000 | |
| 594 | P | A | -0.6467 | |
| 595 | S | A | 0.0000 | |
| 596 | V | A | -0.2702 | |
| 597 | L | A | 0.0000 | |
| 598 | F | A | 0.0000 | |
| 599 | F | A | 0.0000 | |
| 600 | G | A | 0.0000 | |
| 601 | C | A | 0.0000 | |
| 602 | R | A | -2.6145 | |
| 603 | N | A | -2.9514 | |
| 604 | R | A | -3.5228 | |
| 605 | R | A | -3.3138 | |
| 606 | M | A | -2.4227 | |
| 607 | D | A | -1.9377 | |
| 608 | F | A | -1.5935 | |
| 609 | I | A | 0.0000 | |
| 610 | Y | A | -1.1613 | |
| 611 | E | A | -2.8012 | |
| 612 | E | A | -3.2257 | |
| 613 | E | A | -2.4863 | |
| 614 | L | A | 0.0000 | |
| 615 | Q | A | -3.0636 | |
| 616 | R | A | -3.4677 | |
| 617 | F | A | 0.0000 | |
| 618 | V | A | -1.5229 | |
| 619 | E | A | -2.6987 | |
| 620 | S | A | -1.6757 | |
| 621 | G | A | -1.3762 | |
| 622 | A | A | 0.0000 | |
| 623 | L | A | 0.0000 | |
| 624 | A | A | -0.5692 | |
| 625 | E | A | -0.9737 | |
| 626 | L | A | -0.0906 | |
| 627 | S | A | 0.0000 | |
| 628 | V | A | -0.0254 | |
| 629 | A | A | 0.0000 | |
| 630 | F | A | -2.0543 | |
| 631 | S | A | -2.7103 | |
| 632 | R | A | -3.9125 | |
| 633 | E | A | -4.0192 | |
| 634 | G | A | -2.4923 | |
| 635 | P | A | -1.6513 | |
| 636 | T | A | -1.8955 | |
| 637 | K | A | -3.0724 | |
| 638 | E | A | -2.2823 | |
| 639 | Y | A | -0.8981 | |
| 640 | V | A | 0.0000 | |
| 641 | Q | A | -1.4329 | |
| 642 | H | A | -1.5923 | |
| 643 | K | A | -1.2487 | |
| 644 | M | A | 0.0000 | |
| 645 | M | A | -1.2195 | |
| 646 | D | A | -2.3162 | |
| 647 | K | A | -1.8239 | |
| 648 | A | A | 0.0000 | |
| 649 | S | A | -1.9491 | |
| 650 | D | A | -2.5836 | |
| 651 | I | A | 0.0000 | |
| 652 | W | A | -1.6422 | |
| 653 | N | A | -2.3160 | |
| 654 | M | A | 0.0000 | |
| 655 | I | A | 0.0000 | |
| 656 | S | A | -1.4258 | |
| 657 | Q | A | -1.5759 | |
| 658 | G | A | -0.8606 | |
| 659 | A | A | 0.0000 | |
| 660 | Y | A | 0.0102 | |
| 661 | L | A | 0.0000 | |
| 662 | Y | A | 0.0000 | |
| 663 | V | A | 0.0000 | |
| 664 | C | A | 0.0000 | |
| 665 | G | A | -0.9531 | |
| 666 | D | A | -2.2643 | |
| 667 | A | A | -2.0845 | |
| 668 | K | A | -2.8944 | |
| 669 | G | A | -2.3599 | |
| 670 | M | A | -2.1312 | |
| 671 | A | A | 0.0000 | |
| 672 | R | A | -3.7491 | |
| 673 | D | A | -3.1242 | |
| 674 | V | A | 0.0000 | |
| 675 | H | A | -2.1315 | |
| 676 | R | A | -3.0321 | |
| 677 | S | A | 0.0000 | |
| 678 | L | A | 0.0000 | |
| 679 | H | A | -2.1487 | |
| 680 | T | A | -1.7235 | |
| 681 | I | A | 0.0000 | |
| 682 | A | A | 0.0000 | |
| 683 | Q | A | -2.7284 | |
| 684 | E | A | -2.6446 | |
| 685 | Q | A | -1.8616 | |
| 686 | G | A | -1.6030 | |
| 687 | S | A | -1.7165 | |
| 688 | M | A | -2.3189 | |
| 689 | D | A | -3.0615 | |
| 690 | S | A | -2.1314 | |
| 691 | T | A | -2.0248 | |
| 692 | K | A | -2.9389 | |
| 693 | A | A | 0.0000 | |
| 694 | E | A | -2.8701 | |
| 695 | G | A | -1.9709 | |
| 696 | F | A | -1.5966 | |
| 697 | V | A | 0.0000 | |
| 698 | K | A | -2.3736 | |
| 699 | N | A | -2.0325 | |
| 700 | L | A | 0.0000 | |
| 701 | Q | A | 0.0000 | |
| 702 | T | A | -1.1326 | |
| 703 | S | A | -0.9121 | |
| 704 | G | A | -0.9107 | |
| 705 | R | A | -0.7020 | |
| 706 | Y | A | 0.0000 | |
| 707 | L | A | -0.3629 | |
| 708 | R | A | -0.4186 | |
| 709 | D | A | 0.0000 | |
| 710 | V | A | 0.0000 | |
| 711 | W | A | -0.1217 |
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 | -0.5806 | 5.8688 | View | CSV | PDB |
| 4.5 | -0.6757 | 5.8688 | View | CSV | PDB |
| 5.0 | -0.7939 | 5.8688 | View | CSV | PDB |
| 5.5 | -0.9172 | 5.8688 | View | CSV | PDB |
| 6.0 | -1.0259 | 5.8688 | View | CSV | PDB |
| 6.5 | -1.1042 | 5.8688 | View | CSV | PDB |
| 7.0 | -1.1476 | 5.8688 | View | CSV | PDB |
| 7.5 | -1.1635 | 5.8688 | View | CSV | PDB |
| 8.0 | -1.1622 | 5.8688 | View | CSV | PDB |
| 8.5 | -1.1481 | 5.8688 | View | CSV | PDB |
| 9.0 | -1.1207 | 5.8688 | 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