| Chain sequence(s) |
A: MRKRQHRGFYLSRCAVCIALGSTFAHVAWARDYFNPAFIEHHGQANRTSVDLSTFDNDKSQLPGTYYVTIIINKTEIGARNVDFQLTTLSDGQQALQGCLRLQELKDNGVKTDLFPTLESEKSCVNLSAIPGASQQFDFQQQALSISIPQLYIANNARGYVPPEKWQEGITALMLNYSFSGYKEYGSSEDSDDAESKYLALQPGFNLGPWRFRNYSNWSANNGESGSWNSVYNYLQRDIIALKSQFTAGDSNTPSDVFDSVPFRGLQLTSDDQMQPNSQRGYAPTIRGIARSNAQVIVRQNGYIAYQTAVSPGEFEINDMFPTGSNGDYDVTVKEADGSEQHFIVPYSSLPILQRTGRAKYSVTVGKYRDYDNHTLDDFGQATLLYGLPWGITLYGGSQIAGDKYQSVAFGIGQNMQMLGAISLDGIWSHAKFDDGRKEAGQSWRVRYSKGVVSTGTTFSLAGYRYASENYNSLSEVINPDDDFYDNYGKRHNRFEASVNQQISDTLGSLTLSWVKEDYWHSAQQMESLSANYNNSWGPVSYTLSYSYNKNTYQYRSDNDDDDNDDDRYNQNDRLFTLSLHVPFTVFDSRLYASYMLNTRKHDATVNSTTLSGTALRDRNLNWSLQQSHSTQDGDSGGVNASYKGSYANLNAGYNQSPDSQQVSYGISGGILAHENGITLSQPITGAAILIKAPGASGVSVENQTGVATDFRGYTVIPNVTPYYRYDISLDSSTFADNVDIPLNNQTVYPTRNAVVRAAYDTHKGYRALLTLTRSNGEPVPFGATASVDGQDANLASIVGDKGQVFLSGLPEEGLLLVNWGSASCRADYRLDISKNMNGIVMANAVCQ
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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:49)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5149bf1b0b028fc/tmp/folded.pdb (00:08:49)
[INFO] Main: Simulation completed successfully. (00:12:32)
|
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 | -0.2033 | |
| 2 | R | A | -2.6597 | |
| 3 | K | A | -3.6450 | |
| 4 | R | A | -3.9341 | |
| 5 | Q | A | -3.4351 | |
| 6 | H | A | -2.7974 | |
| 7 | R | A | -2.2591 | |
| 8 | G | A | -0.2250 | |
| 9 | F | A | 1.9571 | |
| 10 | Y | A | 2.3362 | |
| 11 | L | A | 2.1651 | |
| 12 | S | A | 0.7721 | |
| 13 | R | A | -0.1206 | |
| 14 | C | A | 1.1145 | |
| 15 | A | A | 1.3535 | |
| 16 | V | A | 1.5775 | |
| 17 | C | A | 2.1916 | |
| 18 | I | A | 2.8363 | |
| 19 | A | A | 2.0842 | |
| 20 | L | A | 2.5248 | |
| 21 | G | A | 1.4374 | |
| 22 | S | A | 1.0474 | |
| 23 | T | A | 0.9176 | |
| 24 | F | A | 1.9275 | |
| 25 | A | A | 0.9446 | |
| 26 | H | A | 0.6790 | |
| 27 | V | A | 1.9546 | |
| 28 | A | A | 0.9881 | |
| 29 | W | A | 0.8680 | |
| 30 | A | A | -0.2948 | |
| 31 | R | A | -2.3185 | |
| 32 | D | A | -2.0054 | |
| 33 | Y | A | 0.4306 | |
| 34 | F | A | 1.8984 | |
| 35 | N | A | 1.1146 | |
| 36 | P | A | 1.0617 | |
| 37 | A | A | 0.8249 | |
| 38 | F | A | 2.1467 | |
| 39 | I | A | 1.9304 | |
| 40 | E | A | -1.3910 | |
| 41 | H | A | -1.8073 | |
| 42 | H | A | -1.9649 | |
| 43 | G | A | -2.1898 | |
| 44 | Q | A | -2.7757 | |
| 45 | A | A | -1.8200 | |
| 46 | N | A | -2.5981 | |
| 47 | R | A | -2.7851 | |
| 48 | T | A | -1.6082 | |
| 49 | S | A | -1.2184 | |
| 50 | V | A | -0.1627 | |
| 51 | D | A | -1.2716 | |
| 52 | L | A | 0.0000 | |
| 53 | S | A | -0.2078 | |
| 54 | T | A | -0.6460 | |
| 55 | F | A | -0.1900 | |
| 56 | D | A | -1.4143 | |
| 57 | N | A | -3.2002 | |
| 58 | D | A | -3.5997 | |
| 59 | K | A | -3.0604 | |
| 60 | S | A | -1.2972 | |
| 61 | Q | A | -0.1094 | |
| 62 | L | A | 1.1814 | |
| 63 | P | A | -0.0534 | |
| 64 | G | A | -0.5973 | |
| 65 | T | A | -0.8570 | |
| 66 | Y | A | -0.2720 | |
| 67 | Y | A | -0.0004 | |
| 68 | V | A | 0.0000 | |
| 69 | T | A | -0.6582 | |
| 70 | I | A | 0.0000 | |
| 71 | I | A | -1.2260 | |
| 72 | I | A | 0.0000 | |
| 73 | N | A | -1.6165 | |
| 74 | K | A | -2.3196 | |
| 75 | T | A | -1.7857 | |
| 76 | E | A | -2.0722 | |
| 77 | I | A | -0.9523 | |
| 78 | G | A | -0.7008 | |
| 79 | A | A | -0.6440 | |
| 80 | R | A | -0.7892 | |
| 81 | N | A | -1.3894 | |
| 82 | V | A | 0.0000 | |
| 83 | D | A | -1.9455 | |
| 84 | F | A | 0.0000 | |
| 85 | Q | A | -0.8503 | |
| 86 | L | A | 0.0950 | |
| 87 | T | A | -0.5048 | |
| 88 | T | A | -1.1491 | |
| 89 | L | A | -1.1047 | |
| 90 | S | A | -1.4052 | |
| 91 | D | A | -2.4943 | |
| 92 | G | A | -2.1164 | |
| 93 | Q | A | -2.4566 | |
| 94 | Q | A | -2.3198 | |
| 95 | A | A | -1.4712 | |
| 96 | L | A | 0.0000 | |
| 97 | Q | A | -0.9368 | |
| 98 | G | A | 0.0000 | |
| 99 | C | A | -1.2634 | |
| 100 | L | A | 0.0000 | |
| 101 | R | A | -1.9837 | |
| 102 | L | A | -1.8908 | |
| 103 | Q | A | -2.3294 | |
| 104 | E | A | -1.9691 | |
| 105 | L | A | 0.0000 | |
| 106 | K | A | -2.9437 | |
| 107 | D | A | -2.4319 | |
| 108 | N | A | -1.4511 | |
| 109 | G | A | -1.5668 | |
| 110 | V | A | 0.0000 | |
| 111 | K | A | -1.1205 | |
| 112 | T | A | -1.4614 | |
| 113 | D | A | -1.5369 | |
| 114 | L | A | 0.3819 | |
| 115 | F | A | -0.3019 | |
| 116 | P | A | -0.7009 | |
| 117 | T | A | -0.9213 | |
| 118 | L | A | 0.0000 | |
| 119 | E | A | -2.8742 | |
| 120 | S | A | -2.7217 | |
| 121 | E | A | -3.0867 | |
| 122 | K | A | -2.9848 | |
| 123 | S | A | -2.1441 | |
| 124 | C | A | -1.9795 | |
| 125 | V | A | 0.0000 | |
| 126 | N | A | -1.6466 | |
| 127 | L | A | 0.0000 | |
| 128 | S | A | -0.6578 | |
| 129 | A | A | -0.5454 | |
| 130 | I | A | 0.0000 | |
| 131 | P | A | -0.5076 | |
| 132 | G | A | -0.6954 | |
| 133 | A | A | -0.5370 | |
| 134 | S | A | -0.8138 | |
| 135 | Q | A | -0.9656 | |
| 136 | Q | A | -1.4683 | |
| 137 | F | A | -1.0709 | |
| 138 | D | A | -1.3117 | |
| 139 | F | A | -0.7862 | |
| 140 | Q | A | -1.5917 | |
| 141 | Q | A | -1.8070 | |
| 142 | Q | A | -0.8767 | |
| 143 | A | A | -0.8708 | |
| 144 | L | A | 0.0000 | |
| 145 | S | A | -1.2424 | |
| 146 | I | A | 0.0000 | |
| 147 | S | A | -1.0815 | |
| 148 | I | A | 0.0000 | |
| 149 | P | A | -0.0160 | |
| 150 | Q | A | -0.0486 | |
| 151 | L | A | 1.1874 | |
| 152 | Y | A | 0.5348 | |
| 153 | I | A | -0.2724 | |
| 154 | A | A | -0.8887 | |
| 155 | N | A | -1.7470 | |
| 156 | N | A | -1.5502 | |
| 157 | A | A | -1.2704 | |
| 158 | R | A | -1.2395 | |
| 159 | G | A | -0.8811 | |
| 160 | Y | A | -0.2222 | |
| 161 | V | A | -0.4537 | |
| 162 | P | A | 0.0000 | |
| 163 | P | A | -0.9852 | |
| 164 | E | A | -2.1562 | |
| 165 | K | A | -1.7325 | |
| 166 | W | A | 0.0000 | |
| 167 | Q | A | -1.7646 | |
| 168 | E | A | -1.8001 | |
| 169 | G | A | -0.9793 | |
| 170 | I | A | -0.2208 | |
| 171 | T | A | 0.4790 | |
| 172 | A | A | 0.0000 | |
| 173 | L | A | 2.5334 | |
| 174 | M | A | 0.0000 | |
| 175 | L | A | 1.1080 | |
| 176 | N | A | 0.0000 | |
| 177 | Y | A | 0.7735 | |
| 178 | S | A | 0.7537 | |
| 179 | F | A | 1.3401 | |
| 180 | S | A | 0.8674 | |
| 181 | G | A | 0.4581 | |
| 182 | Y | A | 0.3951 | |
| 183 | K | A | -0.9583 | |
| 184 | E | A | -1.5086 | |
| 185 | Y | A | -1.6686 | |
| 186 | G | A | -2.7415 | |
| 187 | S | A | -2.3299 | |
| 188 | S | A | -2.4358 | |
| 189 | E | A | -3.1440 | |
| 190 | D | A | -3.4167 | |
| 191 | S | A | -3.2023 | |
| 192 | D | A | -3.6494 | |
| 193 | D | A | -3.2042 | |
| 194 | A | A | -2.2866 | |
| 195 | E | A | -2.3238 | |
| 196 | S | A | -1.4575 | |
| 197 | K | A | -0.6325 | |
| 198 | Y | A | 0.3957 | |
| 199 | L | A | 0.9530 | |
| 200 | A | A | 0.5984 | |
| 201 | L | A | 0.5193 | |
| 202 | Q | A | 0.1172 | |
| 203 | P | A | 0.6856 | |
| 204 | G | A | 0.0000 | |
| 205 | F | A | 2.0851 | |
| 206 | N | A | 0.0000 | |
| 207 | L | A | 1.6854 | |
| 208 | G | A | 0.0538 | |
| 209 | P | A | -0.4213 | |
| 210 | W | A | 0.7986 | |
| 211 | R | A | 0.0000 | |
| 212 | F | A | 1.6468 | |
| 213 | R | A | 0.0000 | |
| 214 | N | A | 0.3586 | |
| 215 | Y | A | 0.2708 | |
| 216 | S | A | 0.2879 | |
| 217 | N | A | 0.4827 | |
| 218 | W | A | 0.5298 | |
| 219 | S | A | -0.2601 | |
| 220 | A | A | 0.0000 | |
| 221 | N | A | -2.4589 | |
| 222 | N | A | -3.3115 | |
| 223 | G | A | -2.4447 | |
| 224 | E | A | -2.9161 | |
| 225 | S | A | -1.6385 | |
| 226 | G | A | -0.9860 | |
| 227 | S | A | -0.1921 | |
| 228 | W | A | 0.7598 | |
| 229 | N | A | -0.3820 | |
| 230 | S | A | -0.1438 | |
| 231 | V | A | 0.4264 | |
| 232 | Y | A | 0.0567 | |
| 233 | N | A | -0.0656 | |
| 234 | Y | A | 0.4663 | |
| 235 | L | A | 1.1022 | |
| 236 | Q | A | 0.4224 | |
| 237 | R | A | -0.2871 | |
| 238 | D | A | 0.0000 | |
| 239 | I | A | 0.7099 | |
| 240 | I | A | 0.6037 | |
| 241 | A | A | 0.9358 | |
| 242 | L | A | 1.4854 | |
| 243 | K | A | 0.0525 | |
| 244 | S | A | 0.0000 | |
| 245 | Q | A | 0.0128 | |
| 246 | F | A | 0.6917 | |
| 247 | T | A | 0.0000 | |
| 248 | A | A | 0.6245 | |
| 249 | G | A | -0.0257 | |
| 250 | D | A | 0.0000 | |
| 251 | S | A | -0.7706 | |
| 252 | N | A | -1.5715 | |
| 253 | T | A | 0.0000 | |
| 254 | P | A | -0.5699 | |
| 255 | S | A | -0.8967 | |
| 256 | D | A | -0.4860 | |
| 257 | V | A | 0.0000 | |
| 258 | F | A | 0.0000 | |
| 259 | D | A | -1.1372 | |
| 260 | S | A | -1.0687 | |
| 261 | V | A | 0.0000 | |
| 262 | P | A | -0.9443 | |
| 263 | F | A | 0.0000 | |
| 264 | R | A | -1.5376 | |
| 265 | G | A | -0.2723 | |
| 266 | L | A | 1.4687 | |
| 267 | Q | A | 0.9615 | |
| 268 | L | A | 1.1898 | |
| 269 | T | A | 0.4959 | |
| 270 | S | A | 0.0804 | |
| 271 | D | A | -0.6157 | |
| 272 | D | A | -1.4842 | |
| 273 | Q | A | -1.0546 | |
| 274 | M | A | 0.0000 | |
| 275 | Q | A | -0.8424 | |
| 276 | P | A | -0.5268 | |
| 277 | N | A | -0.4962 | |
| 278 | S | A | 0.0000 | |
| 279 | Q | A | -0.5423 | |
| 280 | R | A | -0.6072 | |
| 281 | G | A | -0.3966 | |
| 282 | Y | A | 0.0000 | |
| 283 | A | A | 0.0000 | |
| 284 | P | A | -0.1014 | |
| 285 | T | A | -0.6961 | |
| 286 | I | A | 0.0000 | |
| 287 | R | A | -2.1936 | |
| 288 | G | A | -0.6959 | |
| 289 | I | A | 0.1046 | |
| 290 | A | A | 0.0000 | |
| 291 | R | A | -2.2951 | |
| 292 | S | A | -1.8801 | |
| 293 | N | A | -2.1815 | |
| 294 | A | A | 0.0000 | |
| 295 | Q | A | -1.3997 | |
| 296 | V | A | 0.0000 | |
| 297 | I | A | 0.0000 | |
| 298 | V | A | 0.0000 | |
| 299 | R | A | -0.4266 | |
| 300 | Q | A | 0.0000 | |
| 301 | N | A | -1.3104 | |
| 302 | G | A | -0.4754 | |
| 303 | Y | A | 1.2176 | |
| 304 | I | A | 1.5907 | |
| 305 | A | A | 0.8155 | |
| 306 | Y | A | 0.5984 | |
| 307 | Q | A | -0.5035 | |
| 308 | T | A | -0.4834 | |
| 309 | A | A | -0.7984 | |
| 310 | V | A | 0.0000 | |
| 311 | S | A | -1.0016 | |
| 312 | P | A | -1.4474 | |
| 313 | G | A | -1.2183 | |
| 314 | E | A | -1.9310 | |
| 315 | F | A | 0.0000 | |
| 316 | E | A | -1.9293 | |
| 317 | I | A | 0.0000 | |
| 318 | N | A | -1.0748 | |
| 319 | D | A | 0.0000 | |
| 320 | M | A | 0.0000 | |
| 321 | F | A | 1.4190 | |
| 322 | P | A | 0.3850 | |
| 323 | T | A | -0.0710 | |
| 324 | G | A | -0.5810 | |
| 325 | S | A | -0.7690 | |
| 326 | N | A | -1.5042 | |
| 327 | G | A | 0.0000 | |
| 328 | D | A | -0.7245 | |
| 329 | Y | A | 0.0000 | |
| 330 | D | A | -1.4869 | |
| 331 | V | A | 0.0000 | |
| 332 | T | A | 0.0000 | |
| 333 | V | A | 0.0000 | |
| 334 | K | A | -2.5336 | |
| 335 | E | A | 0.0000 | |
| 336 | A | A | -2.0266 | |
| 337 | D | A | -2.6954 | |
| 338 | G | A | -1.9973 | |
| 339 | S | A | -2.1474 | |
| 340 | E | A | -2.9228 | |
| 341 | Q | A | -1.5554 | |
| 342 | H | A | -1.4938 | |
| 343 | F | A | 0.2185 | |
| 344 | I | A | 0.5701 | |
| 345 | V | A | 0.1290 | |
| 346 | P | A | 0.0000 | |
| 347 | Y | A | 0.0000 | |
| 348 | S | A | 0.0000 | |
| 349 | S | A | -0.3291 | |
| 350 | L | A | 0.0000 | |
| 351 | P | A | -0.3574 | |
| 352 | I | A | 0.0000 | |
| 353 | L | A | 0.0000 | |
| 354 | Q | A | 0.0000 | |
| 355 | R | A | 0.0000 | |
| 356 | T | A | 0.1477 | |
| 357 | G | A | -0.2366 | |
| 358 | R | A | 0.0000 | |
| 359 | A | A | 0.3981 | |
| 360 | K | A | 0.0537 | |
| 361 | Y | A | 0.8428 | |
| 362 | S | A | 0.0000 | |
| 363 | V | A | 1.8394 | |
| 364 | T | A | 0.0000 | |
| 365 | V | A | 1.4959 | |
| 366 | G | A | -0.4746 | |
| 367 | K | A | -1.8833 | |
| 368 | Y | A | 0.0000 | |
| 369 | R | A | -1.5673 | |
| 370 | D | A | -0.8838 | |
| 371 | Y | A | 0.0395 | |
| 372 | D | A | -1.8211 | |
| 373 | N | A | -1.5750 | |
| 374 | H | A | -1.7676 | |
| 375 | T | A | -1.4788 | |
| 376 | L | A | -1.0378 | |
| 377 | D | A | -1.6290 | |
| 378 | D | A | -2.2430 | |
| 379 | F | A | 0.0000 | |
| 380 | G | A | 0.4794 | |
| 381 | Q | A | 0.0000 | |
| 382 | A | A | 1.1200 | |
| 383 | T | A | 0.0000 | |
| 384 | L | A | 1.3896 | |
| 385 | L | A | 0.0000 | |
| 386 | Y | A | 1.1149 | |
| 387 | G | A | 0.0000 | |
| 388 | L | A | 0.8359 | |
| 389 | P | A | 0.6417 | |
| 390 | W | A | 1.1849 | |
| 391 | G | A | 0.5466 | |
| 392 | I | A | 1.1558 | |
| 393 | T | A | 0.0000 | |
| 394 | L | A | 1.5293 | |
| 395 | Y | A | 0.0000 | |
| 396 | G | A | 1.5239 | |
| 397 | G | A | 1.0371 | |
| 398 | S | A | 0.9939 | |
| 399 | Q | A | 0.0000 | |
| 400 | I | A | 0.1135 | |
| 401 | A | A | 0.0000 | |
| 402 | G | A | -1.9389 | |
| 403 | D | A | -2.5464 | |
| 404 | K | A | -2.8356 | |
| 405 | Y | A | 0.0000 | |
| 406 | Q | A | -0.9040 | |
| 407 | S | A | 0.0000 | |
| 408 | V | A | 1.6254 | |
| 409 | A | A | 0.0000 | |
| 410 | F | A | 2.8293 | |
| 411 | G | A | 0.0000 | |
| 412 | I | A | 2.0648 | |
| 413 | G | A | 0.0000 | |
| 414 | Q | A | 0.6150 | |
| 415 | N | A | 0.0000 | |
| 416 | M | A | 0.7860 | |
| 417 | Q | A | 0.3422 | |
| 418 | M | A | 1.5510 | |
| 419 | L | A | 1.9598 | |
| 420 | G | A | 0.0000 | |
| 421 | A | A | 0.0000 | |
| 422 | I | A | 1.2655 | |
| 423 | S | A | 0.0000 | |
| 424 | L | A | 2.1447 | |
| 425 | D | A | 0.0000 | |
| 426 | G | A | 1.5406 | |
| 427 | I | A | 0.0000 | |
| 428 | W | A | 0.8448 | |
| 429 | S | A | 0.0000 | |
| 430 | H | A | -1.4435 | |
| 431 | A | A | 0.0000 | |
| 432 | K | A | -3.4048 | |
| 433 | F | A | 0.0000 | |
| 434 | D | A | -3.4297 | |
| 435 | D | A | -3.4270 | |
| 436 | G | A | -2.9253 | |
| 437 | R | A | -3.1667 | |
| 438 | K | A | -3.3648 | |
| 439 | E | A | -1.9723 | |
| 440 | A | A | -1.2163 | |
| 441 | G | A | 0.0000 | |
| 442 | Q | A | -0.3641 | |
| 443 | S | A | 0.0000 | |
| 444 | W | A | 1.6491 | |
| 445 | R | A | 1.1418 | |
| 446 | V | A | 1.7760 | |
| 447 | R | A | 0.7635 | |
| 448 | Y | A | 1.1403 | |
| 449 | S | A | 0.0000 | |
| 450 | K | A | 0.6209 | |
| 451 | G | A | 0.3415 | |
| 452 | V | A | 1.0312 | |
| 453 | V | A | 0.6698 | |
| 454 | S | A | 0.3356 | |
| 455 | T | A | 0.2862 | |
| 456 | G | A | 0.0154 | |
| 457 | T | A | 0.2453 | |
| 458 | T | A | 0.0020 | |
| 459 | F | A | 0.7118 | |
| 460 | S | A | 0.1567 | |
| 461 | L | A | 0.3258 | |
| 462 | A | A | 0.6567 | |
| 463 | G | A | 0.5785 | |
| 464 | Y | A | 1.2174 | |
| 465 | R | A | 0.6556 | |
| 466 | Y | A | 0.5248 | |
| 467 | A | A | 0.0000 | |
| 468 | S | A | -0.7832 | |
| 469 | E | A | -1.7205 | |
| 470 | N | A | -1.7816 | |
| 471 | Y | A | 0.0000 | |
| 472 | N | A | 0.0000 | |
| 473 | S | A | 0.0000 | |
| 474 | L | A | 0.0000 | |
| 475 | S | A | -0.4025 | |
| 476 | E | A | -0.6327 | |
| 477 | V | A | 0.0000 | |
| 478 | I | A | 0.0000 | |
| 479 | N | A | -1.1457 | |
| 480 | P | A | -1.7841 | |
| 481 | D | A | -2.6303 | |
| 482 | D | A | -1.8831 | |
| 483 | D | A | -2.3036 | |
| 484 | F | A | -0.3497 | |
| 485 | Y | A | -1.1230 | |
| 486 | D | A | -2.4874 | |
| 487 | N | A | -1.2041 | |
| 488 | Y | A | -0.4957 | |
| 489 | G | A | -0.8242 | |
| 490 | K | A | -1.3139 | |
| 491 | R | A | -0.9554 | |
| 492 | H | A | -0.9483 | |
| 493 | N | A | -0.3208 | |
| 494 | R | A | -0.5457 | |
| 495 | F | A | 0.2611 | |
| 496 | E | A | -0.2683 | |
| 497 | A | A | 0.4665 | |
| 498 | S | A | 0.4360 | |
| 499 | V | A | 0.5488 | |
| 500 | N | A | -0.0753 | |
| 501 | Q | A | -0.0956 | |
| 502 | Q | A | -0.4682 | |
| 503 | I | A | 0.6006 | |
| 504 | S | A | -0.3349 | |
| 505 | D | A | -1.4770 | |
| 506 | T | A | -0.1779 | |
| 507 | L | A | 0.9444 | |
| 508 | G | A | 0.0462 | |
| 509 | S | A | -0.2449 | |
| 510 | L | A | 0.4849 | |
| 511 | T | A | 0.1003 | |
| 512 | L | A | 0.9805 | |
| 513 | S | A | 0.5164 | |
| 514 | W | A | 0.6855 | |
| 515 | V | A | 0.1779 | |
| 516 | K | A | -0.5028 | |
| 517 | E | A | 0.0000 | |
| 518 | D | A | -0.8532 | |
| 519 | Y | A | 0.0000 | |
| 520 | W | A | -0.9817 | |
| 521 | H | A | -1.2071 | |
| 522 | S | A | -0.7300 | |
| 523 | A | A | -0.4766 | |
| 524 | Q | A | 0.0000 | |
| 525 | Q | A | -0.6518 | |
| 526 | M | A | -0.6558 | |
| 527 | E | A | -0.6907 | |
| 528 | S | A | -0.3810 | |
| 529 | L | A | 0.4090 | |
| 530 | S | A | 0.5523 | |
| 531 | A | A | 0.6322 | |
| 532 | N | A | 0.1249 | |
| 533 | Y | A | 0.4060 | |
| 534 | N | A | -0.4768 | |
| 535 | N | A | 0.0502 | |
| 536 | S | A | 0.1322 | |
| 537 | W | A | 1.0865 | |
| 538 | G | A | 0.0945 | |
| 539 | P | A | 0.3002 | |
| 540 | V | A | 0.5477 | |
| 541 | S | A | 0.0204 | |
| 542 | Y | A | 0.0000 | |
| 543 | T | A | -0.0280 | |
| 544 | L | A | 0.6594 | |
| 545 | S | A | 0.6091 | |
| 546 | Y | A | 0.7540 | |
| 547 | S | A | 0.2236 | |
| 548 | Y | A | -0.5154 | |
| 549 | N | A | -1.3548 | |
| 550 | K | A | -2.1330 | |
| 551 | N | A | -1.4072 | |
| 552 | T | A | 0.0000 | |
| 553 | Y | A | -0.7118 | |
| 554 | Q | A | -2.0856 | |
| 555 | Y | A | -1.5050 | |
| 556 | R | A | -3.3514 | |
| 557 | S | A | -3.5051 | |
| 558 | D | A | -3.5500 | |
| 559 | N | A | -4.4422 | |
| 560 | D | A | -4.5068 | |
| 561 | D | A | -4.7156 | |
| 562 | D | A | -4.9874 | |
| 563 | D | A | -4.7228 | |
| 564 | N | A | -4.4449 | |
| 565 | D | A | -4.9530 | |
| 566 | D | A | -4.6546 | |
| 567 | D | A | -4.1995 | |
| 568 | R | A | -3.2797 | |
| 569 | Y | A | -1.2212 | |
| 570 | N | A | -2.4193 | |
| 571 | Q | A | -2.3997 | |
| 572 | N | A | -2.7875 | |
| 573 | D | A | -2.6415 | |
| 574 | R | A | -2.0393 | |
| 575 | L | A | -0.8079 | |
| 576 | F | A | 0.4241 | |
| 577 | T | A | 0.5339 | |
| 578 | L | A | 0.7844 | |
| 579 | S | A | 0.3128 | |
| 580 | L | A | 0.5272 | |
| 581 | H | A | 0.2232 | |
| 582 | V | A | 0.9488 | |
| 583 | P | A | 0.7843 | |
| 584 | F | A | 1.3320 | |
| 585 | T | A | 0.9413 | |
| 586 | V | A | 2.2612 | |
| 587 | F | A | 1.9366 | |
| 588 | D | A | -0.4756 | |
| 589 | S | A | -0.1091 | |
| 590 | R | A | -1.0718 | |
| 591 | L | A | 0.4961 | |
| 592 | Y | A | 0.8374 | |
| 593 | A | A | 0.9407 | |
| 594 | S | A | 0.4851 | |
| 595 | Y | A | 0.5128 | |
| 596 | M | A | 0.5066 | |
| 597 | L | A | 0.4418 | |
| 598 | N | A | -0.0732 | |
| 599 | T | A | -1.1328 | |
| 600 | R | A | -2.6316 | |
| 601 | K | A | -3.3772 | |
| 602 | H | A | -2.8068 | |
| 603 | D | A | -2.7764 | |
| 604 | A | A | -2.0809 | |
| 605 | T | A | -1.2299 | |
| 606 | V | A | -0.8834 | |
| 607 | N | A | -0.6158 | |
| 608 | S | A | 0.0000 | |
| 609 | T | A | -0.2616 | |
| 610 | T | A | 0.2628 | |
| 611 | L | A | 1.0885 | |
| 612 | S | A | 0.4494 | |
| 613 | G | A | 0.0000 | |
| 614 | T | A | -0.9117 | |
| 615 | A | A | -0.6615 | |
| 616 | L | A | -0.4856 | |
| 617 | R | A | -2.0888 | |
| 618 | D | A | -2.1263 | |
| 619 | R | A | -2.2994 | |
| 620 | N | A | -1.4060 | |
| 621 | L | A | -0.6426 | |
| 622 | N | A | -1.0453 | |
| 623 | W | A | 0.1598 | |
| 624 | S | A | 0.5477 | |
| 625 | L | A | 0.9636 | |
| 626 | Q | A | -0.4376 | |
| 627 | Q | A | -1.7563 | |
| 628 | S | A | -1.6144 | |
| 629 | H | A | -2.2072 | |
| 630 | S | A | 0.0000 | |
| 631 | T | A | -1.6031 | |
| 632 | Q | A | -2.4316 | |
| 633 | D | A | -2.9294 | |
| 634 | G | A | -2.5331 | |
| 635 | D | A | -3.0724 | |
| 636 | S | A | -2.4677 | |
| 637 | G | A | -1.2106 | |
| 638 | G | A | 0.0225 | |
| 639 | V | A | 1.3192 | |
| 640 | N | A | 0.2401 | |
| 641 | A | A | 0.2278 | |
| 642 | S | A | -0.2538 | |
| 643 | Y | A | -0.0118 | |
| 644 | K | A | -0.9562 | |
| 645 | G | A | 0.0000 | |
| 646 | S | A | 0.0767 | |
| 647 | Y | A | 0.7760 | |
| 648 | A | A | 0.5100 | |
| 649 | N | A | 0.0071 | |
| 650 | L | A | 0.6600 | |
| 651 | N | A | -0.0193 | |
| 652 | A | A | 0.9322 | |
| 653 | G | A | 0.9953 | |
| 654 | Y | A | 1.2637 | |
| 655 | N | A | -0.4451 | |
| 656 | Q | A | -1.6991 | |
| 657 | S | A | -2.3181 | |
| 658 | P | A | -2.1927 | |
| 659 | D | A | -2.6915 | |
| 660 | S | A | -2.2122 | |
| 661 | Q | A | -1.6575 | |
| 662 | Q | A | -0.7874 | |
| 663 | V | A | 0.7247 | |
| 664 | S | A | 0.6871 | |
| 665 | Y | A | 1.5678 | |
| 666 | G | A | 1.0782 | |
| 667 | I | A | 1.2613 | |
| 668 | S | A | 0.5350 | |
| 669 | G | A | 0.0000 | |
| 670 | G | A | 0.0000 | |
| 671 | I | A | 1.6485 | |
| 672 | L | A | 0.0000 | |
| 673 | A | A | 1.1986 | |
| 674 | H | A | 0.0000 | |
| 675 | E | A | -1.8321 | |
| 676 | N | A | -1.2423 | |
| 677 | G | A | -0.0836 | |
| 678 | I | A | 1.9203 | |
| 679 | T | A | 0.0000 | |
| 680 | L | A | 1.3120 | |
| 681 | S | A | 0.0000 | |
| 682 | Q | A | 0.0000 | |
| 683 | P | A | -0.0543 | |
| 684 | I | A | 0.0000 | |
| 685 | T | A | -0.5874 | |
| 686 | G | A | -0.7449 | |
| 687 | A | A | 0.0000 | |
| 688 | A | A | 0.0000 | |
| 689 | I | A | 0.0000 | |
| 690 | L | A | 0.0000 | |
| 691 | I | A | 0.0000 | |
| 692 | K | A | -0.9069 | |
| 693 | A | A | 0.0000 | |
| 694 | P | A | -0.8398 | |
| 695 | G | A | -0.5108 | |
| 696 | A | A | 0.0000 | |
| 697 | S | A | 0.2642 | |
| 698 | G | A | -0.1069 | |
| 699 | V | A | 0.0000 | |
| 700 | S | A | -1.0819 | |
| 701 | V | A | 0.0000 | |
| 702 | E | A | -2.7024 | |
| 703 | N | A | -2.3328 | |
| 704 | Q | A | -1.6885 | |
| 705 | T | A | -1.5300 | |
| 706 | G | A | -1.2325 | |
| 707 | V | A | 0.0000 | |
| 708 | A | A | -0.1974 | |
| 709 | T | A | 0.0000 | |
| 710 | D | A | 0.0000 | |
| 711 | F | A | 1.5557 | |
| 712 | R | A | 0.2168 | |
| 713 | G | A | 0.0000 | |
| 714 | Y | A | 0.0000 | |
| 715 | T | A | 0.0000 | |
| 716 | V | A | 0.0000 | |
| 717 | I | A | 0.0000 | |
| 718 | P | A | -0.7525 | |
| 719 | N | A | -1.3781 | |
| 720 | V | A | 0.0000 | |
| 721 | T | A | -0.3278 | |
| 722 | P | A | 0.0000 | |
| 723 | Y | A | 0.0000 | |
| 724 | Y | A | 0.1464 | |
| 725 | R | A | -0.6334 | |
| 726 | Y | A | -0.7994 | |
| 727 | D | A | -2.0094 | |
| 728 | I | A | 0.0000 | |
| 729 | S | A | -1.8128 | |
| 730 | L | A | 0.0000 | |
| 731 | D | A | -1.4367 | |
| 732 | S | A | -0.8144 | |
| 733 | S | A | -0.3958 | |
| 734 | T | A | -0.4649 | |
| 735 | F | A | -0.5541 | |
| 736 | A | A | -1.0061 | |
| 737 | D | A | -1.8472 | |
| 738 | N | A | -1.6191 | |
| 739 | V | A | 0.0000 | |
| 740 | D | A | -1.4057 | |
| 741 | I | A | 0.0000 | |
| 742 | P | A | -0.5216 | |
| 743 | L | A | -0.2301 | |
| 744 | N | A | -1.1041 | |
| 745 | N | A | -1.6852 | |
| 746 | Q | A | -1.3448 | |
| 747 | T | A | -1.1837 | |
| 748 | V | A | 0.0000 | |
| 749 | Y | A | -0.8097 | |
| 750 | P | A | 0.0000 | |
| 751 | T | A | 0.0000 | |
| 752 | R | A | -0.9282 | |
| 753 | N | A | -0.6641 | |
| 754 | A | A | 0.0000 | |
| 755 | V | A | 0.0000 | |
| 756 | V | A | 0.0000 | |
| 757 | R | A | -0.5893 | |
| 758 | A | A | 0.0000 | |
| 759 | A | A | -0.9155 | |
| 760 | Y | A | 0.0000 | |
| 761 | D | A | -2.0581 | |
| 762 | T | A | -1.6120 | |
| 763 | H | A | -1.7665 | |
| 764 | K | A | -2.4514 | |
| 765 | G | A | 0.0000 | |
| 766 | Y | A | -1.0501 | |
| 767 | R | A | -0.5505 | |
| 768 | A | A | 0.0000 | |
| 769 | L | A | 0.5714 | |
| 770 | L | A | 0.0000 | |
| 771 | T | A | -0.9313 | |
| 772 | L | A | 0.0000 | |
| 773 | T | A | -1.5352 | |
| 774 | R | A | -1.9035 | |
| 775 | S | A | -1.6123 | |
| 776 | N | A | -2.2753 | |
| 777 | G | A | -1.9262 | |
| 778 | E | A | -2.5874 | |
| 779 | P | A | -1.8724 | |
| 780 | V | A | 0.0000 | |
| 781 | P | A | -0.1405 | |
| 782 | F | A | 1.1182 | |
| 783 | G | A | 0.7523 | |
| 784 | A | A | 0.0000 | |
| 785 | T | A | 0.6482 | |
| 786 | A | A | 0.0000 | |
| 787 | S | A | -0.8201 | |
| 788 | V | A | 0.0000 | |
| 789 | D | A | -1.7762 | |
| 790 | G | A | -1.7787 | |
| 791 | Q | A | -2.6915 | |
| 792 | D | A | -2.9264 | |
| 793 | A | A | -1.8096 | |
| 794 | N | A | -1.9146 | |
| 795 | L | A | -1.1946 | |
| 796 | A | A | -0.1139 | |
| 797 | S | A | 1.0059 | |
| 798 | I | A | 2.2027 | |
| 799 | V | A | 0.0000 | |
| 800 | G | A | -0.3528 | |
| 801 | D | A | -2.3635 | |
| 802 | K | A | -2.7159 | |
| 803 | G | A | 0.0000 | |
| 804 | Q | A | -1.0731 | |
| 805 | V | A | 0.0000 | |
| 806 | F | A | 1.4381 | |
| 807 | L | A | 0.0000 | |
| 808 | S | A | -0.4002 | |
| 809 | G | A | -1.3881 | |
| 810 | L | A | 0.0000 | |
| 811 | P | A | -2.0873 | |
| 812 | E | A | -2.9387 | |
| 813 | E | A | -3.7638 | |
| 814 | G | A | -2.3887 | |
| 815 | L | A | -1.7883 | |
| 816 | L | A | 0.0000 | |
| 817 | L | A | -0.9589 | |
| 818 | V | A | 0.0000 | |
| 819 | N | A | -1.0321 | |
| 820 | W | A | -0.1568 | |
| 821 | G | A | -0.7507 | |
| 822 | S | A | -0.5806 | |
| 823 | A | A | -0.5046 | |
| 824 | S | A | -1.1110 | |
| 825 | C | A | 0.0000 | |
| 826 | R | A | -2.5918 | |
| 827 | A | A | 0.0000 | |
| 828 | D | A | -2.8850 | |
| 829 | Y | A | 0.0000 | |
| 830 | R | A | -3.6517 | |
| 831 | L | A | 0.0000 | |
| 832 | D | A | -1.6520 | |
| 833 | I | A | -0.4762 | |
| 834 | S | A | -0.8173 | |
| 835 | K | A | -1.7105 | |
| 836 | N | A | -1.1692 | |
| 837 | M | A | -0.2194 | |
| 838 | N | A | -1.3003 | |
| 839 | G | A | 0.0000 | |
| 840 | I | A | -0.0368 | |
| 841 | V | A | 0.0000 | |
| 842 | M | A | 0.0929 | |
| 843 | A | A | -1.0334 | |
| 844 | N | A | -1.4810 | |
| 845 | A | A | 0.0000 | |
| 846 | V | A | -0.7799 | |
| 847 | C | A | 0.0000 | |
| 848 | Q | A | -2.1346 |
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 | -0.1171 | 5.5857 | View | CSV | PDB |
| 4.5 | -0.1854 | 5.5857 | View | CSV | PDB |
| 5.0 | -0.2671 | 5.5857 | View | CSV | PDB |
| 5.5 | -0.3501 | 5.5857 | View | CSV | PDB |
| 6.0 | -0.424 | 5.5857 | View | CSV | PDB |
| 6.5 | -0.4831 | 5.5857 | View | CSV | PDB |
| 7.0 | -0.5287 | 5.5857 | View | CSV | PDB |
| 7.5 | -0.5658 | 5.5857 | View | CSV | PDB |
| 8.0 | -0.5965 | 5.5857 | View | CSV | PDB |
| 8.5 | -0.6191 | 5.5857 | View | CSV | PDB |
| 9.0 | -0.6294 | 5.5857 | 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