| Chain sequence(s) |
A: HHHHHHMSDQEAKPSTEDLGDKEEGEYIKLKVIGQDSSEIHFKVKMTTHLKKLKESYCQRQGVPMNSLTFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTGGHSTVWQAGKEHIFHYTGRLLSGIPGLRPHFSGIGIETEVHLQVKSLEDIRLNLRQVNYTQVNGPLSPGLPHVTSSYEGSNWRYVLLPQFTQAPIDIKKLLKVPITFAIHDGEIKTITVSGTEQKWSLNFKKALVALFQTKMETSTLDNKMNTIVKDSDSTKNYWKVSEETIEGVCDVIYQVNELPEYIVKERAHYFPHLEACTSKKFYEITKTKNIDSCKKSAVYTFMKPAVKAKKCNSFKCLSNTFGSASSMTRYYACGPRSNWILQTIVNEGEIVQRPVGVKSETITTGTRQVLKLRTIQPISSEVPKPPQPRTTEKIMYEYINAGQVSRQQIGIIPKIPQSELKSGEIYKYLPRHFNPAPSSTESKQHLSATKIKAELKSYIISIIDDLSSVEELAQKEIPLRLTTFIRGMTLLKVEDIKSLYTDLKSTVYSPAHSNQEKISMFHNIFFDAVMVSGTTPAVLFLKDMIKSKEIPTYQATYLLMLLPHHIITPTKEVFTSLLEIIQSEIVISNTILYNTAILSMSNLVEKTCLDKSRQVSYPTAVFGQFCDAQSEIVTEKWIPYLTKAVQTAPTADRRNAIIMALGALKHKDIIPALLPLVEGHGPIEQGSGVAFPNISRTLSIYAIGNVRVHHPELVLPIILSVYSNPAENTQLRIAAFNMLVNMNPPMNIIQKIAAMTWSEKNTEVLKKTYTGFYTLSRSVDISNLEDTSPESTLAKKTQLVVPLMRKTSGVLQGGSGVEHHHHHH
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] (00:00:01)
[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 A 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. (00:00:07)
[INFO] FoldX: Starting FoldX energy minimization (00:00:07)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:25:27)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/40c030d2c9f89f9/tmp/folded.pdb (00:25:27)
[INFO] Main: Simulation completed successfully. (00:38:41)
|
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 | H | A | -1.8624 | |
| 2 | H | A | -2.3412 | |
| 3 | H | A | -2.6272 | |
| 4 | H | A | -2.4696 | |
| 5 | H | A | -2.0897 | |
| 6 | H | A | -1.6417 | |
| 7 | M | A | -0.5078 | |
| 8 | S | A | -1.5646 | |
| 9 | D | A | -2.8605 | |
| 10 | Q | A | -3.0807 | |
| 11 | E | A | -3.4332 | |
| 12 | A | A | -2.3259 | |
| 13 | K | A | -2.5507 | |
| 14 | P | A | -1.7237 | |
| 15 | S | A | -1.5585 | |
| 16 | T | A | -1.6321 | |
| 17 | E | A | -2.4308 | |
| 18 | D | A | -2.3728 | |
| 19 | L | A | -0.8688 | |
| 20 | G | A | -2.1470 | |
| 21 | D | A | -3.5168 | |
| 22 | K | A | -3.8897 | |
| 23 | E | A | -4.4431 | |
| 24 | E | A | -3.8281 | |
| 25 | G | A | -2.4758 | |
| 26 | E | A | -2.2031 | |
| 27 | Y | A | -1.0088 | |
| 28 | I | A | 0.0000 | |
| 29 | K | A | -2.5856 | |
| 30 | L | A | 0.0000 | |
| 31 | K | A | -1.6439 | |
| 32 | V | A | 0.0000 | |
| 33 | I | A | -1.0171 | |
| 34 | G | A | 0.0000 | |
| 35 | Q | A | -2.4362 | |
| 36 | D | A | -2.5857 | |
| 37 | S | A | -1.8808 | |
| 38 | S | A | -1.6338 | |
| 39 | E | A | -2.0384 | |
| 40 | I | A | -0.8847 | |
| 41 | H | A | -1.5594 | |
| 42 | F | A | -1.4011 | |
| 43 | K | A | -2.1584 | |
| 44 | V | A | 0.0000 | |
| 45 | K | A | -1.3162 | |
| 46 | M | A | -1.6988 | |
| 47 | T | A | -1.1590 | |
| 48 | T | A | -1.1732 | |
| 49 | H | A | -2.5034 | |
| 50 | L | A | 0.0000 | |
| 51 | K | A | -2.9796 | |
| 52 | K | A | -3.1529 | |
| 53 | L | A | 0.0000 | |
| 54 | K | A | 0.0000 | |
| 55 | E | A | -3.4674 | |
| 56 | S | A | -2.4951 | |
| 57 | Y | A | 0.0000 | |
| 58 | C | A | 0.0000 | |
| 59 | Q | A | -2.9010 | |
| 60 | R | A | -3.0692 | |
| 61 | Q | A | -2.3107 | |
| 62 | G | A | -1.6446 | |
| 63 | V | A | -1.1865 | |
| 64 | P | A | -1.0152 | |
| 65 | M | A | -1.3563 | |
| 66 | N | A | -1.6324 | |
| 67 | S | A | -1.2091 | |
| 68 | L | A | 0.0000 | |
| 69 | T | A | -1.3476 | |
| 70 | F | A | 0.0000 | |
| 71 | L | A | -1.5641 | |
| 72 | F | A | 0.0000 | |
| 73 | E | A | -2.6306 | |
| 74 | G | A | -2.4181 | |
| 75 | Q | A | -2.8611 | |
| 76 | R | A | -2.9219 | |
| 77 | I | A | 0.0000 | |
| 78 | A | A | -1.7160 | |
| 79 | D | A | -2.7476 | |
| 80 | N | A | -2.6235 | |
| 81 | H | A | -2.3480 | |
| 82 | T | A | -2.1352 | |
| 83 | P | A | 0.0000 | |
| 84 | K | A | -3.1931 | |
| 85 | E | A | -2.8787 | |
| 86 | L | A | -1.9542 | |
| 87 | G | A | -1.9287 | |
| 88 | M | A | 0.0000 | |
| 89 | E | A | -3.4068 | |
| 90 | E | A | -3.7725 | |
| 91 | E | A | -3.6028 | |
| 92 | D | A | -2.4499 | |
| 93 | V | A | -1.0128 | |
| 94 | I | A | 0.0000 | |
| 95 | E | A | -1.6307 | |
| 96 | V | A | 0.0000 | |
| 97 | Y | A | -1.0745 | |
| 98 | Q | A | -1.9840 | |
| 99 | E | A | -1.9438 | |
| 100 | Q | A | -2.1867 | |
| 101 | T | A | -1.7581 | |
| 102 | G | A | -1.4991 | |
| 103 | G | A | -1.7465 | |
| 104 | H | A | -2.0988 | |
| 105 | S | A | -1.5599 | |
| 106 | T | A | -1.0642 | |
| 107 | V | A | -0.1925 | |
| 108 | W | A | 0.0000 | |
| 109 | Q | A | -1.1309 | |
| 110 | A | A | -0.9509 | |
| 111 | G | A | -1.1528 | |
| 112 | K | A | -1.0959 | |
| 113 | E | A | 0.0000 | |
| 114 | H | A | 0.0000 | |
| 115 | I | A | -0.5399 | |
| 116 | F | A | 0.0000 | |
| 117 | H | A | -1.1086 | |
| 118 | Y | A | 0.0000 | |
| 119 | T | A | -0.2952 | |
| 120 | G | A | 0.0000 | |
| 121 | R | A | 0.1553 | |
| 122 | L | A | 0.6557 | |
| 123 | L | A | 0.0000 | |
| 124 | S | A | 0.2492 | |
| 125 | G | A | 0.0436 | |
| 126 | I | A | 0.3358 | |
| 127 | P | A | -0.1016 | |
| 128 | G | A | -0.1313 | |
| 129 | L | A | 0.5266 | |
| 130 | R | A | -0.8848 | |
| 131 | P | A | -0.6627 | |
| 132 | H | A | -0.8859 | |
| 133 | F | A | 0.0000 | |
| 134 | S | A | -0.4190 | |
| 135 | G | A | -0.0796 | |
| 136 | I | A | 0.3697 | |
| 137 | G | A | 0.0000 | |
| 138 | I | A | 0.2225 | |
| 139 | E | A | -0.6919 | |
| 140 | T | A | 0.0000 | |
| 141 | E | A | -1.5587 | |
| 142 | V | A | 0.0000 | |
| 143 | H | A | 0.0000 | |
| 144 | L | A | 0.0000 | |
| 145 | Q | A | 0.0000 | |
| 146 | V | A | 0.0000 | |
| 147 | K | A | -1.8779 | |
| 148 | S | A | -1.4060 | |
| 149 | L | A | -1.2919 | |
| 150 | E | A | -2.2976 | |
| 151 | D | A | -1.6726 | |
| 152 | I | A | 0.0000 | |
| 153 | R | A | -1.2428 | |
| 154 | L | A | 0.0000 | |
| 155 | N | A | -0.8294 | |
| 156 | L | A | 0.0000 | |
| 157 | R | A | -2.1060 | |
| 158 | Q | A | -2.2829 | |
| 159 | V | A | 0.0000 | |
| 160 | N | A | -1.0117 | |
| 161 | Y | A | -0.1465 | |
| 162 | T | A | 0.0000 | |
| 163 | Q | A | -0.8604 | |
| 164 | V | A | 0.0000 | |
| 165 | N | A | -1.3968 | |
| 166 | G | A | -0.8210 | |
| 167 | P | A | -0.8364 | |
| 168 | L | A | 0.0000 | |
| 169 | S | A | 0.0272 | |
| 170 | P | A | -0.1989 | |
| 171 | G | A | 0.0627 | |
| 172 | L | A | -0.3253 | |
| 173 | P | A | -0.6953 | |
| 174 | H | A | -0.9731 | |
| 175 | V | A | -0.5902 | |
| 176 | T | A | -0.4645 | |
| 177 | S | A | -0.4710 | |
| 178 | S | A | -0.2323 | |
| 179 | Y | A | 0.1041 | |
| 180 | E | A | -1.3669 | |
| 181 | G | A | 0.0000 | |
| 182 | S | A | -0.6362 | |
| 183 | N | A | -0.7904 | |
| 184 | W | A | 0.0000 | |
| 185 | R | A | -0.3361 | |
| 186 | Y | A | 0.2361 | |
| 187 | V | A | 0.0000 | |
| 188 | L | A | 1.3510 | |
| 189 | L | A | 0.6139 | |
| 190 | P | A | -0.2224 | |
| 191 | Q | A | -0.7740 | |
| 192 | F | A | -0.3204 | |
| 193 | T | A | -0.7281 | |
| 194 | Q | A | -1.0242 | |
| 195 | A | A | 0.0000 | |
| 196 | P | A | -0.1113 | |
| 197 | I | A | 0.5676 | |
| 198 | D | A | -1.3834 | |
| 199 | I | A | -0.6882 | |
| 200 | K | A | -1.5928 | |
| 201 | K | A | -2.1587 | |
| 202 | L | A | -1.1782 | |
| 203 | L | A | 0.0000 | |
| 204 | K | A | -2.6011 | |
| 205 | V | A | -1.1785 | |
| 206 | P | A | 0.0000 | |
| 207 | I | A | 0.0000 | |
| 208 | T | A | 0.0000 | |
| 209 | F | A | 0.0000 | |
| 210 | A | A | 0.0000 | |
| 211 | I | A | 0.0000 | |
| 212 | H | A | -2.1769 | |
| 213 | D | A | -2.6862 | |
| 214 | G | A | -1.7277 | |
| 215 | E | A | -1.8851 | |
| 216 | I | A | 0.0000 | |
| 217 | K | A | -2.9331 | |
| 218 | T | A | -2.1950 | |
| 219 | I | A | 0.0000 | |
| 220 | T | A | 0.0000 | |
| 221 | V | A | 0.0000 | |
| 222 | S | A | 0.0000 | |
| 223 | G | A | -1.3402 | |
| 224 | T | A | -0.9420 | |
| 225 | E | A | 0.0000 | |
| 226 | Q | A | -0.6095 | |
| 227 | K | A | -0.0868 | |
| 228 | W | A | 0.6863 | |
| 229 | S | A | 0.0000 | |
| 230 | L | A | 0.0000 | |
| 231 | N | A | 0.0000 | |
| 232 | F | A | 0.4793 | |
| 233 | K | A | 0.0000 | |
| 234 | K | A | 0.0000 | |
| 235 | A | A | 0.2407 | |
| 236 | L | A | 0.0000 | |
| 237 | V | A | 0.0000 | |
| 238 | A | A | -0.0155 | |
| 239 | L | A | 0.0000 | |
| 240 | F | A | 0.0000 | |
| 241 | Q | A | 0.0000 | |
| 242 | T | A | -0.6043 | |
| 243 | K | A | -1.2215 | |
| 244 | M | A | -0.9207 | |
| 245 | E | A | -1.3048 | |
| 246 | T | A | -0.9619 | |
| 247 | S | A | -0.6219 | |
| 248 | T | A | -0.3183 | |
| 249 | L | A | 0.0124 | |
| 250 | D | A | -2.0950 | |
| 251 | N | A | -2.2067 | |
| 252 | K | A | -2.4111 | |
| 253 | M | A | -0.5025 | |
| 254 | N | A | -0.5126 | |
| 255 | T | A | 0.3823 | |
| 256 | I | A | 1.8927 | |
| 257 | V | A | 1.2831 | |
| 258 | K | A | -1.4367 | |
| 259 | D | A | -2.4262 | |
| 260 | S | A | -2.2974 | |
| 261 | D | A | -2.8583 | |
| 262 | S | A | -2.0640 | |
| 263 | T | A | -1.4769 | |
| 264 | K | A | -1.6202 | |
| 265 | N | A | -1.8320 | |
| 266 | Y | A | -0.3125 | |
| 267 | W | A | 0.0000 | |
| 268 | K | A | -1.4491 | |
| 269 | V | A | -0.7933 | |
| 270 | S | A | -0.6908 | |
| 271 | E | A | 0.0000 | |
| 272 | E | A | -1.2504 | |
| 273 | T | A | 0.0000 | |
| 274 | I | A | 0.1993 | |
| 275 | E | A | -0.1953 | |
| 276 | G | A | 0.0000 | |
| 277 | V | A | -1.1751 | |
| 278 | C | A | 0.0000 | |
| 279 | D | A | -1.0949 | |
| 280 | V | A | 0.0000 | |
| 281 | I | A | -0.3302 | |
| 282 | Y | A | 0.0000 | |
| 283 | Q | A | -0.9973 | |
| 284 | V | A | 0.0000 | |
| 285 | N | A | -2.4779 | |
| 286 | E | A | -2.9518 | |
| 287 | L | A | -1.7054 | |
| 288 | P | A | -1.3486 | |
| 289 | E | A | -2.1683 | |
| 290 | Y | A | -0.4355 | |
| 291 | I | A | -1.0096 | |
| 292 | V | A | 0.0000 | |
| 293 | K | A | -2.8346 | |
| 294 | E | A | -3.0687 | |
| 295 | R | A | -2.7110 | |
| 296 | A | A | -1.9343 | |
| 297 | H | A | -1.8916 | |
| 298 | Y | A | -1.1829 | |
| 299 | F | A | 0.0000 | |
| 300 | P | A | -1.2954 | |
| 301 | H | A | -1.2540 | |
| 302 | L | A | -1.1648 | |
| 303 | E | A | -1.7878 | |
| 304 | A | A | -0.7303 | |
| 305 | C | A | -0.9189 | |
| 306 | T | A | -0.8425 | |
| 307 | S | A | -1.1363 | |
| 308 | K | A | -2.3704 | |
| 309 | K | A | -2.2989 | |
| 310 | F | A | 0.0000 | |
| 311 | Y | A | 0.0000 | |
| 312 | E | A | -1.3293 | |
| 313 | I | A | 0.0000 | |
| 314 | T | A | -0.3986 | |
| 315 | K | A | 0.0000 | |
| 316 | T | A | -0.4649 | |
| 317 | K | A | -0.7657 | |
| 318 | N | A | -1.0360 | |
| 319 | I | A | 0.0000 | |
| 320 | D | A | -2.0136 | |
| 321 | S | A | -1.5968 | |
| 322 | C | A | -1.9450 | |
| 323 | K | A | -2.8007 | |
| 324 | K | A | -2.6375 | |
| 325 | S | A | -0.9714 | |
| 326 | A | A | 0.0000 | |
| 327 | V | A | 1.2743 | |
| 328 | Y | A | 1.9618 | |
| 329 | T | A | 1.4073 | |
| 330 | F | A | 2.2489 | |
| 331 | M | A | 0.9435 | |
| 332 | K | A | -0.0180 | |
| 333 | P | A | -0.2161 | |
| 334 | A | A | -0.8252 | |
| 335 | V | A | 0.0000 | |
| 336 | K | A | -2.1998 | |
| 337 | A | A | 0.0000 | |
| 338 | K | A | -3.1987 | |
| 339 | K | A | -2.8923 | |
| 340 | C | A | -2.0384 | |
| 341 | N | A | -2.1484 | |
| 342 | S | A | 0.0000 | |
| 343 | F | A | -0.6575 | |
| 344 | K | A | -2.0124 | |
| 345 | C | A | -1.0201 | |
| 346 | L | A | -0.3556 | |
| 347 | S | A | -1.1791 | |
| 348 | N | A | -1.4701 | |
| 349 | T | A | -0.9806 | |
| 350 | F | A | -0.6474 | |
| 351 | G | A | -0.7355 | |
| 352 | S | A | -0.7208 | |
| 353 | A | A | -0.3377 | |
| 354 | S | A | -0.4159 | |
| 355 | S | A | 0.0000 | |
| 356 | M | A | -0.2156 | |
| 357 | T | A | 0.0000 | |
| 358 | R | A | -0.4814 | |
| 359 | Y | A | 0.0000 | |
| 360 | Y | A | 0.0000 | |
| 361 | A | A | 0.0000 | |
| 362 | C | A | 0.0000 | |
| 363 | G | A | 0.0000 | |
| 364 | P | A | -1.1468 | |
| 365 | R | A | -0.8527 | |
| 366 | S | A | -1.1282 | |
| 367 | N | A | -1.4091 | |
| 368 | W | A | 0.0000 | |
| 369 | I | A | 0.2298 | |
| 370 | L | A | 0.0000 | |
| 371 | Q | A | 0.0000 | |
| 372 | T | A | 0.0000 | |
| 373 | I | A | 0.0000 | |
| 374 | V | A | 0.0000 | |
| 375 | N | A | -0.3293 | |
| 376 | E | A | -0.5559 | |
| 377 | G | A | -0.2534 | |
| 378 | E | A | -0.1172 | |
| 379 | I | A | 0.5374 | |
| 380 | V | A | 0.2471 | |
| 381 | Q | A | -0.6961 | |
| 382 | R | A | -1.5561 | |
| 383 | P | A | -0.5705 | |
| 384 | V | A | -0.2009 | |
| 385 | G | A | -0.3284 | |
| 386 | V | A | 0.4386 | |
| 387 | K | A | -1.3945 | |
| 388 | S | A | -1.2986 | |
| 389 | E | A | -1.3331 | |
| 390 | T | A | -0.7540 | |
| 391 | I | A | 0.1808 | |
| 392 | T | A | 0.0576 | |
| 393 | T | A | 0.4238 | |
| 394 | G | A | 0.0000 | |
| 395 | T | A | -0.0105 | |
| 396 | R | A | -0.3177 | |
| 397 | Q | A | 0.0000 | |
| 398 | V | A | -0.1837 | |
| 399 | L | A | 0.0000 | |
| 400 | K | A | -1.1963 | |
| 401 | L | A | 0.0000 | |
| 402 | R | A | -2.0211 | |
| 403 | T | A | -0.7590 | |
| 404 | I | A | -0.0340 | |
| 405 | Q | A | -0.4834 | |
| 406 | P | A | -0.6049 | |
| 407 | I | A | -0.7627 | |
| 408 | S | A | -0.8028 | |
| 409 | S | A | -1.1584 | |
| 410 | E | A | -2.3110 | |
| 411 | V | A | 0.0000 | |
| 412 | P | A | -1.6256 | |
| 413 | K | A | -2.3281 | |
| 414 | P | A | 0.0000 | |
| 415 | P | A | -1.4517 | |
| 416 | Q | A | -1.9567 | |
| 417 | P | A | -1.7382 | |
| 418 | R | A | -1.3704 | |
| 419 | T | A | -1.1161 | |
| 420 | T | A | -1.7344 | |
| 421 | E | A | -2.8688 | |
| 422 | K | A | -2.2105 | |
| 423 | I | A | 0.0000 | |
| 424 | M | A | -0.3620 | |
| 425 | Y | A | 0.9483 | |
| 426 | E | A | 0.4412 | |
| 427 | Y | A | 1.4399 | |
| 428 | I | A | 1.4328 | |
| 429 | N | A | -0.4376 | |
| 430 | A | A | -0.4635 | |
| 431 | G | A | -1.0209 | |
| 432 | Q | A | -1.2799 | |
| 433 | V | A | 0.1355 | |
| 434 | S | A | -1.1848 | |
| 435 | R | A | -2.0310 | |
| 436 | Q | A | -1.5541 | |
| 437 | Q | A | -0.6535 | |
| 438 | I | A | 0.5814 | |
| 439 | G | A | 0.0494 | |
| 440 | I | A | 1.4112 | |
| 441 | I | A | 1.2912 | |
| 442 | P | A | 0.0913 | |
| 443 | K | A | -1.3221 | |
| 444 | I | A | 0.0000 | |
| 445 | P | A | -1.5158 | |
| 446 | Q | A | -2.1181 | |
| 447 | S | A | -1.6604 | |
| 448 | E | A | -1.7651 | |
| 449 | L | A | -1.5189 | |
| 450 | K | A | -2.7082 | |
| 451 | S | A | -1.5802 | |
| 452 | G | A | -1.6934 | |
| 453 | E | A | -1.5871 | |
| 454 | I | A | 0.0000 | |
| 455 | Y | A | -0.9107 | |
| 456 | K | A | -1.6662 | |
| 457 | Y | A | -0.6267 | |
| 458 | L | A | -0.4089 | |
| 459 | P | A | -0.6449 | |
| 460 | R | A | -1.6327 | |
| 461 | H | A | -2.1574 | |
| 462 | F | A | -1.1732 | |
| 463 | N | A | -1.7563 | |
| 464 | P | A | -1.0862 | |
| 465 | A | A | -0.9006 | |
| 466 | P | A | -1.0891 | |
| 467 | S | A | -0.8205 | |
| 468 | S | A | -1.2366 | |
| 469 | T | A | -1.6733 | |
| 470 | E | A | -2.7994 | |
| 471 | S | A | -2.8072 | |
| 472 | K | A | -3.3318 | |
| 473 | Q | A | -3.0160 | |
| 474 | H | A | -2.2910 | |
| 475 | L | A | -1.4789 | |
| 476 | S | A | -1.0426 | |
| 477 | A | A | -0.9642 | |
| 478 | T | A | -1.0736 | |
| 479 | K | A | -2.0707 | |
| 480 | I | A | 0.0000 | |
| 481 | K | A | -1.3445 | |
| 482 | A | A | -1.3476 | |
| 483 | E | A | -1.2737 | |
| 484 | L | A | 0.0000 | |
| 485 | K | A | -1.0620 | |
| 486 | S | A | -0.3574 | |
| 487 | Y | A | 0.0469 | |
| 488 | I | A | 0.0000 | |
| 489 | I | A | -0.1050 | |
| 490 | S | A | -0.5442 | |
| 491 | I | A | 0.0000 | |
| 492 | I | A | 0.0000 | |
| 493 | D | A | -1.5973 | |
| 494 | D | A | -1.3120 | |
| 495 | L | A | -0.2552 | |
| 496 | S | A | -0.6868 | |
| 497 | S | A | -0.4579 | |
| 498 | V | A | 0.2592 | |
| 499 | E | A | -2.0489 | |
| 500 | E | A | -2.9178 | |
| 501 | L | A | -1.4651 | |
| 502 | A | A | -1.7260 | |
| 503 | Q | A | -2.4399 | |
| 504 | K | A | -1.9351 | |
| 505 | E | A | -1.7571 | |
| 506 | I | A | 0.0000 | |
| 507 | P | A | 0.0448 | |
| 508 | L | A | 0.9006 | |
| 509 | R | A | 0.1812 | |
| 510 | L | A | 0.4303 | |
| 511 | T | A | 0.7201 | |
| 512 | T | A | 0.0702 | |
| 513 | F | A | 0.0000 | |
| 514 | I | A | 0.0000 | |
| 515 | R | A | -0.6771 | |
| 516 | G | A | 0.0000 | |
| 517 | M | A | 0.0000 | |
| 518 | T | A | 0.0000 | |
| 519 | L | A | 0.0000 | |
| 520 | L | A | 0.0000 | |
| 521 | K | A | -1.5730 | |
| 522 | V | A | -1.2858 | |
| 523 | E | A | -2.3020 | |
| 524 | D | A | -1.6361 | |
| 525 | I | A | 0.0000 | |
| 526 | K | A | -1.7167 | |
| 527 | S | A | -1.5637 | |
| 528 | L | A | 0.0000 | |
| 529 | Y | A | 0.0000 | |
| 530 | T | A | -1.2797 | |
| 531 | D | A | -1.9726 | |
| 532 | L | A | 0.0000 | |
| 533 | K | A | -0.9573 | |
| 534 | S | A | -0.8105 | |
| 535 | T | A | -0.6962 | |
| 536 | V | A | 0.0000 | |
| 537 | Y | A | -0.3517 | |
| 538 | S | A | -0.3887 | |
| 539 | P | A | -0.5732 | |
| 540 | A | A | -0.6077 | |
| 541 | H | A | -1.4123 | |
| 542 | S | A | -1.5432 | |
| 543 | N | A | -2.3425 | |
| 544 | Q | A | -2.6225 | |
| 545 | E | A | -2.8319 | |
| 546 | K | A | -2.2253 | |
| 547 | I | A | 0.0000 | |
| 548 | S | A | -1.5160 | |
| 549 | M | A | -1.2709 | |
| 550 | F | A | 0.0000 | |
| 551 | H | A | -1.0468 | |
| 552 | N | A | -1.5494 | |
| 553 | I | A | -0.7017 | |
| 554 | F | A | 0.0000 | |
| 555 | F | A | 0.0000 | |
| 556 | D | A | -1.1603 | |
| 557 | A | A | 0.0000 | |
| 558 | V | A | 0.0000 | |
| 559 | M | A | 0.0000 | |
| 560 | V | A | -0.1984 | |
| 561 | S | A | 0.0000 | |
| 562 | G | A | 0.0000 | |
| 563 | T | A | 0.0000 | |
| 564 | T | A | 0.0000 | |
| 565 | P | A | -0.6182 | |
| 566 | A | A | 0.0000 | |
| 567 | V | A | 0.0000 | |
| 568 | L | A | -0.1134 | |
| 569 | F | A | 0.0000 | |
| 570 | L | A | 0.0000 | |
| 571 | K | A | 0.0000 | |
| 572 | D | A | -1.0516 | |
| 573 | M | A | -1.0190 | |
| 574 | I | A | 0.0000 | |
| 575 | K | A | -1.8574 | |
| 576 | S | A | -1.5198 | |
| 577 | K | A | -2.2626 | |
| 578 | E | A | -1.5497 | |
| 579 | I | A | 0.0000 | |
| 580 | P | A | -0.4183 | |
| 581 | T | A | 0.4622 | |
| 582 | Y | A | 1.6134 | |
| 583 | Q | A | 0.3435 | |
| 584 | A | A | 0.0000 | |
| 585 | T | A | 1.1838 | |
| 586 | Y | A | 1.1703 | |
| 587 | L | A | 0.0000 | |
| 588 | L | A | 0.0000 | |
| 589 | M | A | 0.5231 | |
| 590 | L | A | 0.3244 | |
| 591 | L | A | 0.0000 | |
| 592 | P | A | 0.0000 | |
| 593 | H | A | -0.3823 | |
| 594 | H | A | -0.1880 | |
| 595 | I | A | 0.0000 | |
| 596 | I | A | 0.1400 | |
| 597 | T | A | 0.0000 | |
| 598 | P | A | 0.0000 | |
| 599 | T | A | 0.0000 | |
| 600 | K | A | -2.5829 | |
| 601 | E | A | -1.8480 | |
| 602 | V | A | 0.0000 | |
| 603 | F | A | 0.0000 | |
| 604 | T | A | -1.1590 | |
| 605 | S | A | 0.0000 | |
| 606 | L | A | 0.0000 | |
| 607 | L | A | -0.9126 | |
| 608 | E | A | -1.8588 | |
| 609 | I | A | 0.0000 | |
| 610 | I | A | 0.0000 | |
| 611 | Q | A | -1.5492 | |
| 612 | S | A | 0.0000 | |
| 613 | E | A | -1.9004 | |
| 614 | I | A | -1.0610 | |
| 615 | V | A | 0.0000 | |
| 616 | I | A | 0.2406 | |
| 617 | S | A | -0.0470 | |
| 618 | N | A | 0.2849 | |
| 619 | T | A | 0.6341 | |
| 620 | I | A | 1.8968 | |
| 621 | L | A | 0.0000 | |
| 622 | Y | A | 0.0000 | |
| 623 | N | A | 0.4752 | |
| 624 | T | A | 0.8134 | |
| 625 | A | A | 0.0000 | |
| 626 | I | A | 0.0000 | |
| 627 | L | A | 0.3362 | |
| 628 | S | A | 0.0000 | |
| 629 | M | A | 0.0000 | |
| 630 | S | A | 0.0000 | |
| 631 | N | A | -0.9479 | |
| 632 | L | A | 0.0000 | |
| 633 | V | A | 0.0000 | |
| 634 | E | A | -1.3357 | |
| 635 | K | A | -1.5604 | |
| 636 | T | A | 0.0000 | |
| 637 | C | A | 0.0000 | |
| 638 | L | A | 0.0000 | |
| 639 | D | A | -1.9569 | |
| 640 | K | A | -2.3419 | |
| 641 | S | A | -1.7521 | |
| 642 | R | A | -1.8003 | |
| 643 | Q | A | -1.6809 | |
| 644 | V | A | -0.6289 | |
| 645 | S | A | 0.0000 | |
| 646 | Y | A | 0.0000 | |
| 647 | P | A | -0.1564 | |
| 648 | T | A | -0.5613 | |
| 649 | A | A | -0.2486 | |
| 650 | V | A | 0.0623 | |
| 651 | F | A | -0.6385 | |
| 652 | G | A | -1.1440 | |
| 653 | Q | A | -1.6034 | |
| 654 | F | A | 0.0000 | |
| 655 | C | A | 0.0000 | |
| 656 | D | A | -1.7259 | |
| 657 | A | A | -1.4955 | |
| 658 | Q | A | -2.1162 | |
| 659 | S | A | -2.3135 | |
| 660 | E | A | -3.3059 | |
| 661 | I | A | 0.0000 | |
| 662 | V | A | 0.0000 | |
| 663 | T | A | -2.2856 | |
| 664 | E | A | -3.0837 | |
| 665 | K | A | -2.2180 | |
| 666 | W | A | 0.0000 | |
| 667 | I | A | 0.0000 | |
| 668 | P | A | -1.2559 | |
| 669 | Y | A | -0.9635 | |
| 670 | L | A | 0.0000 | |
| 671 | T | A | -1.1662 | |
| 672 | K | A | -2.0222 | |
| 673 | A | A | -1.1967 | |
| 674 | V | A | 0.0000 | |
| 675 | Q | A | -1.6563 | |
| 676 | T | A | -1.1363 | |
| 677 | A | A | 0.0000 | |
| 678 | P | A | -0.9511 | |
| 679 | T | A | -1.0173 | |
| 680 | A | A | -0.8874 | |
| 681 | D | A | -1.6825 | |
| 682 | R | A | 0.0000 | |
| 683 | R | A | 0.0000 | |
| 684 | N | A | -0.4652 | |
| 685 | A | A | -0.1598 | |
| 686 | I | A | 0.0000 | |
| 687 | I | A | 0.0000 | |
| 688 | M | A | 0.4950 | |
| 689 | A | A | 0.0000 | |
| 690 | L | A | 0.0000 | |
| 691 | G | A | 0.0000 | |
| 692 | A | A | -0.2433 | |
| 693 | L | A | 0.0000 | |
| 694 | K | A | -0.9315 | |
| 695 | H | A | 0.0000 | |
| 696 | K | A | -1.5780 | |
| 697 | D | A | -1.3715 | |
| 698 | I | A | 0.0000 | |
| 699 | I | A | 0.0000 | |
| 700 | P | A | -0.4910 | |
| 701 | A | A | 0.0000 | |
| 702 | L | A | 0.0000 | |
| 703 | L | A | -0.3342 | |
| 704 | P | A | -1.0418 | |
| 705 | L | A | 0.0000 | |
| 706 | V | A | 0.0000 | |
| 707 | E | A | -2.1939 | |
| 708 | G | A | -1.5797 | |
| 709 | H | A | -1.4243 | |
| 710 | G | A | -1.0040 | |
| 711 | P | A | -0.6630 | |
| 712 | I | A | 0.0281 | |
| 713 | E | A | -1.7001 | |
| 714 | Q | A | -1.8426 | |
| 715 | G | A | -1.2516 | |
| 716 | S | A | -0.6326 | |
| 717 | G | A | -0.1198 | |
| 718 | V | A | 1.2472 | |
| 719 | A | A | 0.4911 | |
| 720 | F | A | 0.0000 | |
| 721 | P | A | 0.1212 | |
| 722 | N | A | -0.8316 | |
| 723 | I | A | 0.9048 | |
| 724 | S | A | 0.0000 | |
| 725 | R | A | -0.6866 | |
| 726 | T | A | 0.0000 | |
| 727 | L | A | 0.6384 | |
| 728 | S | A | 0.0000 | |
| 729 | I | A | 0.0000 | |
| 730 | Y | A | 0.4496 | |
| 731 | A | A | 0.0000 | |
| 732 | I | A | 0.0000 | |
| 733 | G | A | 0.0000 | |
| 734 | N | A | -0.3849 | |
| 735 | V | A | 0.0000 | |
| 736 | R | A | -0.8376 | |
| 737 | V | A | 0.4379 | |
| 738 | H | A | -0.8078 | |
| 739 | H | A | -1.0736 | |
| 740 | P | A | -1.1466 | |
| 741 | E | A | -1.8060 | |
| 742 | L | A | -0.6684 | |
| 743 | V | A | 0.0000 | |
| 744 | L | A | -0.2836 | |
| 745 | P | A | -0.2391 | |
| 746 | I | A | 0.1878 | |
| 747 | I | A | 0.0000 | |
| 748 | L | A | -0.0328 | |
| 749 | S | A | -0.2990 | |
| 750 | V | A | 0.0000 | |
| 751 | Y | A | 0.0000 | |
| 752 | S | A | -0.5910 | |
| 753 | N | A | -1.0170 | |
| 754 | P | A | -1.1790 | |
| 755 | A | A | -0.5951 | |
| 756 | E | A | -1.2376 | |
| 757 | N | A | -1.4742 | |
| 758 | T | A | -1.4064 | |
| 759 | Q | A | -1.4035 | |
| 760 | L | A | 0.0000 | |
| 761 | R | A | 0.0000 | |
| 762 | I | A | -0.8597 | |
| 763 | A | A | 0.0000 | |
| 764 | A | A | 0.0000 | |
| 765 | F | A | 0.0000 | |
| 766 | N | A | -0.9420 | |
| 767 | M | A | 0.0000 | |
| 768 | L | A | 0.0000 | |
| 769 | V | A | -0.8521 | |
| 770 | N | A | -1.6965 | |
| 771 | M | A | -0.6720 | |
| 772 | N | A | -0.9590 | |
| 773 | P | A | 0.0000 | |
| 774 | P | A | -0.4641 | |
| 775 | M | A | -0.5714 | |
| 776 | N | A | -1.5123 | |
| 777 | I | A | -0.7856 | |
| 778 | I | A | 0.0000 | |
| 779 | Q | A | -0.9766 | |
| 780 | K | A | -1.3567 | |
| 781 | I | A | 0.0000 | |
| 782 | A | A | 0.0000 | |
| 783 | A | A | 0.0229 | |
| 784 | M | A | -0.1423 | |
| 785 | T | A | 0.0000 | |
| 786 | W | A | 0.5532 | |
| 787 | S | A | -0.2369 | |
| 788 | E | A | -1.2446 | |
| 789 | K | A | -2.0815 | |
| 790 | N | A | -2.0559 | |
| 791 | T | A | -2.0379 | |
| 792 | E | A | -2.9018 | |
| 793 | V | A | 0.0000 | |
| 794 | L | A | 0.0000 | |
| 795 | K | A | -2.6701 | |
| 796 | K | A | -1.8776 | |
| 797 | T | A | 0.0000 | |
| 798 | Y | A | 0.0000 | |
| 799 | T | A | -0.7003 | |
| 800 | G | A | -0.4673 | |
| 801 | F | A | 0.0000 | |
| 802 | Y | A | -0.6825 | |
| 803 | T | A | -0.5579 | |
| 804 | L | A | -0.8279 | |
| 805 | S | A | 0.0000 | |
| 806 | R | A | -2.0338 | |
| 807 | S | A | -1.4041 | |
| 808 | V | A | -1.3439 | |
| 809 | D | A | -1.5033 | |
| 810 | I | A | 0.3564 | |
| 811 | S | A | -0.2899 | |
| 812 | N | A | -1.2685 | |
| 813 | L | A | -0.0882 | |
| 814 | E | A | -1.8208 | |
| 815 | D | A | -2.1109 | |
| 816 | T | A | -1.3662 | |
| 817 | S | A | -1.3857 | |
| 818 | P | A | -1.5320 | |
| 819 | E | A | -2.3955 | |
| 820 | S | A | 0.0000 | |
| 821 | T | A | -1.2666 | |
| 822 | L | A | 0.0000 | |
| 823 | A | A | 0.0000 | |
| 824 | K | A | -0.7860 | |
| 825 | K | A | -0.6622 | |
| 826 | T | A | 0.0000 | |
| 827 | Q | A | 0.0173 | |
| 828 | L | A | 1.1456 | |
| 829 | V | A | 0.0000 | |
| 830 | V | A | 0.0000 | |
| 831 | P | A | 0.1573 | |
| 832 | L | A | 0.7498 | |
| 833 | M | A | 0.0000 | |
| 834 | R | A | -1.0608 | |
| 835 | K | A | -2.0832 | |
| 836 | T | A | -1.5746 | |
| 837 | S | A | -0.8626 | |
| 838 | G | A | -0.4546 | |
| 839 | V | A | 0.0016 | |
| 840 | L | A | 0.8101 | |
| 841 | Q | A | -0.9086 | |
| 842 | G | A | -0.8194 | |
| 843 | G | A | -0.9800 | |
| 844 | S | A | -0.6520 | |
| 845 | G | A | -0.8578 | |
| 846 | V | A | 0.0244 | |
| 847 | E | A | -2.1559 | |
| 848 | H | A | -2.3723 | |
| 849 | H | A | -2.7629 | |
| 850 | H | A | -3.0218 | |
| 851 | H | A | -2.7337 | |
| 852 | H | A | -2.4282 | |
| 853 | H | A | -1.9204 |
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 | -0.7482 | 4.5277 | View | CSV | PDB |
| 4.5 | -0.8128 | 4.5311 | View | CSV | PDB |
| 5.0 | -0.8892 | 4.54 | View | CSV | PDB |
| 5.5 | -0.9583 | 4.5591 | View | CSV | PDB |
| 6.0 | -1.0009 | 4.5892 | View | CSV | PDB |
| 6.5 | -1.0064 | 4.6264 | View | CSV | PDB |
| 7.0 | -0.9802 | 4.6666 | View | CSV | PDB |
| 7.5 | -0.9358 | 4.7078 | View | CSV | PDB |
| 8.0 | -0.8826 | 4.7491 | View | CSV | PDB |
| 8.5 | -0.8235 | 4.7898 | View | CSV | PDB |
| 9.0 | -0.7587 | 4.8282 | 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