| Chain sequence(s) | MELEVPDEAESAEAGAVTAEAAWSAESGAAAGMTQKKAGLAEAPLVTGQPGPGHGKKLGHRGVDASGETTYKKTTSSTLKGAIQLGIGYTVGNLSSKPERDVLMQDFYVVESIFFPSEGSNLTPAHHFQDFRFKTYAPVAFRYFRELFGIRPDDYLYSLCNEPLIELSNPGASGSVFYVTSDDEFIIKTVMHKEAEFLQKLLPGYYMNLNQNPRTLLPKFYGLYCVQSGGKNIRVVVMNNVLPRVVKMHLKFDLKGSTYKRRASKKEKEKSLPTYKDLDFMQDMPEGLLLDSDTFGALVKTLQRDCLVLESFKIMDYSLLLGVHNIDQQERERQAEGAQSKADEKRPVAQKALYSTAMESIQGGAARGEAIETDDTMGGIPAVNGRGERLLLHIGIIDILQSYRFIKKLEHTWKALVHDGDTVSVHRPSFYAERFFKFMSSTVFRKSSSLKSSPSKKGRGALLAVKPLGPTAAFSASQIPSEREDVQYDLRGARSYPTLEDEGRPDLLPCTPPSFEEATTASIATTLSSTSLSIPERSPSDTSEQPRYRRRTQSSGQDGRPQEEPHAEDLQKITVQVEPVCGVGVVPKEEGAGVEVPPCGASAAASVEIDAASQASEPASQASDEEDAPSTDIYFPTDERSWVYSPLHYSARPASDGESDT input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| 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 partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:12:17)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/aa81f7f9b1896c/tmp/folded.pdb (00:12:17)
[INFO] Main: Simulation completed successfully. (00:22:20)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 0.3559 | |
| 2 | E | A | -0.8174 | |
| 3 | L | A | 0.4520 | |
| 4 | E | A | -0.8238 | |
| 5 | V | A | 0.4084 | |
| 6 | P | A | -0.9962 | |
| 7 | D | A | -2.8898 | |
| 8 | E | A | -2.9434 | |
| 9 | A | A | -2.1926 | |
| 10 | E | A | -2.5614 | |
| 11 | S | A | -1.2596 | |
| 12 | A | A | -1.0446 | |
| 13 | E | A | -1.1851 | |
| 14 | A | A | -0.9507 | |
| 15 | G | A | -0.5908 | |
| 16 | A | A | 0.0000 | |
| 17 | V | A | -0.1428 | |
| 18 | T | A | -0.5445 | |
| 19 | A | A | 0.0000 | |
| 20 | E | A | -1.7783 | |
| 21 | A | A | -0.5904 | |
| 22 | A | A | 0.1758 | |
| 23 | W | A | 0.7329 | |
| 24 | S | A | -0.0913 | |
| 25 | A | A | -0.7220 | |
| 26 | E | A | -1.9532 | |
| 27 | S | A | -1.3053 | |
| 28 | G | A | -1.0757 | |
| 29 | A | A | -0.3985 | |
| 30 | A | A | -0.0120 | |
| 31 | A | A | 0.0423 | |
| 32 | G | A | 0.0651 | |
| 33 | M | A | 0.5546 | |
| 34 | T | A | -0.5721 | |
| 35 | Q | A | -2.2289 | |
| 36 | K | A | -3.1174 | |
| 37 | K | A | -2.7217 | |
| 38 | A | A | -1.0206 | |
| 39 | G | A | -0.0803 | |
| 40 | L | A | 0.7606 | |
| 41 | A | A | -0.1446 | |
| 42 | E | A | -1.4476 | |
| 43 | A | A | -0.2380 | |
| 44 | P | A | 0.4897 | |
| 45 | L | A | 2.2492 | |
| 46 | V | A | 2.3539 | |
| 47 | T | A | 0.6625 | |
| 48 | G | A | -0.5864 | |
| 49 | Q | A | -1.7153 | |
| 50 | P | A | -1.4369 | |
| 51 | G | A | -1.3536 | |
| 52 | P | A | -1.1897 | |
| 53 | G | A | -1.5944 | |
| 54 | H | A | -2.3120 | |
| 55 | G | A | -2.5151 | |
| 56 | K | A | -3.1259 | |
| 57 | K | A | -2.9430 | |
| 58 | L | A | -1.2570 | |
| 59 | G | A | -1.4703 | |
| 60 | H | A | -1.6522 | |
| 61 | R | A | 0.0000 | |
| 62 | G | A | -2.3308 | |
| 63 | V | A | -2.0050 | |
| 64 | D | A | -1.8553 | |
| 65 | A | A | -0.9019 | |
| 66 | S | A | -0.7018 | |
| 67 | G | A | -1.2153 | |
| 68 | E | A | -0.9204 | |
| 69 | T | A | -1.0810 | |
| 70 | T | A | 0.0000 | |
| 71 | Y | A | -1.2043 | |
| 72 | K | A | -2.3760 | |
| 73 | K | A | -2.4781 | |
| 74 | T | A | -1.5532 | |
| 75 | T | A | -0.8807 | |
| 76 | S | A | 0.0000 | |
| 77 | S | A | -0.3650 | |
| 78 | T | A | -0.4703 | |
| 79 | L | A | 0.0000 | |
| 80 | K | A | -0.4344 | |
| 81 | G | A | -0.3008 | |
| 82 | A | A | 0.0000 | |
| 83 | I | A | 0.0000 | |
| 84 | Q | A | -0.2131 | |
| 85 | L | A | 0.0594 | |
| 86 | G | A | 0.0000 | |
| 87 | I | A | 0.0000 | |
| 88 | G | A | 0.0151 | |
| 89 | Y | A | 0.2212 | |
| 90 | T | A | -0.3357 | |
| 91 | V | A | 0.0000 | |
| 92 | G | A | -0.8978 | |
| 93 | N | A | -1.0293 | |
| 94 | L | A | 0.0000 | |
| 95 | S | A | -1.5112 | |
| 96 | S | A | -1.4411 | |
| 97 | K | A | -2.2794 | |
| 98 | P | A | -2.1297 | |
| 99 | E | A | -3.2251 | |
| 100 | R | A | -3.0562 | |
| 101 | D | A | -2.4522 | |
| 102 | V | A | 0.0000 | |
| 103 | L | A | 0.1580 | |
| 104 | M | A | 0.4533 | |
| 105 | Q | A | -0.1362 | |
| 106 | D | A | 0.0000 | |
| 107 | F | A | 0.0000 | |
| 108 | Y | A | 1.2391 | |
| 109 | V | A | 1.1956 | |
| 110 | V | A | 0.7526 | |
| 111 | E | A | -0.4173 | |
| 112 | S | A | -0.1156 | |
| 113 | I | A | 0.3657 | |
| 114 | F | A | 0.7330 | |
| 115 | F | A | 0.0000 | |
| 116 | P | A | 0.0000 | |
| 117 | S | A | -1.7367 | |
| 118 | E | A | -2.3232 | |
| 119 | G | A | -1.1833 | |
| 120 | S | A | -0.6136 | |
| 121 | N | A | -0.7166 | |
| 122 | L | A | 0.9184 | |
| 123 | T | A | 0.0000 | |
| 124 | P | A | -0.4418 | |
| 125 | A | A | -1.0457 | |
| 126 | H | A | 0.0000 | |
| 127 | H | A | -1.5464 | |
| 128 | F | A | -1.2654 | |
| 129 | Q | A | -2.0445 | |
| 130 | D | A | -1.9688 | |
| 131 | F | A | 0.0000 | |
| 132 | R | A | -0.9875 | |
| 133 | F | A | 0.0000 | |
| 134 | K | A | -0.7013 | |
| 135 | T | A | 0.0000 | |
| 136 | Y | A | 0.0000 | |
| 137 | A | A | 0.0000 | |
| 138 | P | A | 0.0000 | |
| 139 | V | A | -0.5041 | |
| 140 | A | A | 0.0000 | |
| 141 | F | A | 0.0000 | |
| 142 | R | A | 0.0000 | |
| 143 | Y | A | -0.6257 | |
| 144 | F | A | 0.0000 | |
| 145 | R | A | 0.0000 | |
| 146 | E | A | -1.3737 | |
| 147 | L | A | -0.2544 | |
| 148 | F | A | -0.0880 | |
| 149 | G | A | -0.8022 | |
| 150 | I | A | 0.0000 | |
| 151 | R | A | -3.0336 | |
| 152 | P | A | -2.1942 | |
| 153 | D | A | -2.4824 | |
| 154 | D | A | -1.8847 | |
| 155 | Y | A | 0.0000 | |
| 156 | L | A | -0.6688 | |
| 157 | Y | A | -0.0777 | |
| 158 | S | A | 0.0000 | |
| 159 | L | A | 0.0000 | |
| 160 | C | A | -0.3162 | |
| 161 | N | A | -0.9837 | |
| 162 | E | A | -1.0231 | |
| 163 | P | A | -0.8173 | |
| 164 | L | A | 0.0000 | |
| 165 | I | A | -0.3567 | |
| 166 | E | A | -0.6069 | |
| 167 | L | A | 0.0000 | |
| 168 | S | A | -0.6395 | |
| 169 | N | A | -0.7676 | |
| 170 | P | A | -0.6454 | |
| 171 | G | A | -0.6695 | |
| 172 | A | A | -0.6587 | |
| 173 | S | A | -0.4466 | |
| 174 | G | A | 0.0000 | |
| 175 | S | A | 0.0000 | |
| 176 | V | A | 0.0000 | |
| 177 | F | A | -0.0109 | |
| 178 | Y | A | 0.0000 | |
| 179 | V | A | 0.0000 | |
| 180 | T | A | 0.0000 | |
| 181 | S | A | -1.0647 | |
| 182 | D | A | -1.5265 | |
| 183 | D | A | 0.0000 | |
| 184 | E | A | -0.6346 | |
| 185 | F | A | 0.0000 | |
| 186 | I | A | 0.0000 | |
| 187 | I | A | 0.0000 | |
| 188 | K | A | -0.0563 | |
| 189 | T | A | 0.0000 | |
| 190 | V | A | 0.0000 | |
| 191 | M | A | -0.8075 | |
| 192 | H | A | -1.7512 | |
| 193 | K | A | -1.8592 | |
| 194 | E | A | 0.0000 | |
| 195 | A | A | 0.0000 | |
| 196 | E | A | -1.9558 | |
| 197 | F | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | Q | A | -1.0267 | |
| 200 | K | A | -1.7602 | |
| 201 | L | A | 0.0000 | |
| 202 | L | A | 0.0000 | |
| 203 | P | A | -0.1025 | |
| 204 | G | A | 0.0325 | |
| 205 | Y | A | 0.0000 | |
| 206 | Y | A | -0.1477 | |
| 207 | M | A | -0.4590 | |
| 208 | N | A | 0.0000 | |
| 209 | L | A | 0.0000 | |
| 210 | N | A | -1.8555 | |
| 211 | Q | A | -2.1039 | |
| 212 | N | A | 0.0000 | |
| 213 | P | A | -1.6321 | |
| 214 | R | A | -2.3553 | |
| 215 | T | A | 0.0000 | |
| 216 | L | A | 0.0000 | |
| 217 | L | A | 0.0000 | |
| 218 | P | A | 0.0000 | |
| 219 | K | A | 0.0000 | |
| 220 | F | A | 0.0000 | |
| 221 | Y | A | 0.0000 | |
| 222 | G | A | 0.0000 | |
| 223 | L | A | 0.0000 | |
| 224 | Y | A | 0.0000 | |
| 225 | C | A | 0.0000 | |
| 226 | V | A | 0.0000 | |
| 227 | Q | A | -1.3508 | |
| 228 | S | A | -1.5414 | |
| 229 | G | A | -1.6839 | |
| 230 | G | A | -1.1743 | |
| 231 | K | A | -1.8528 | |
| 232 | N | A | -1.6768 | |
| 233 | I | A | 0.0000 | |
| 234 | R | A | -0.6873 | |
| 235 | V | A | 0.0000 | |
| 236 | V | A | 0.0000 | |
| 237 | V | A | 0.0000 | |
| 238 | M | A | 0.0420 | |
| 239 | N | A | 0.0000 | |
| 240 | N | A | 0.0000 | |
| 241 | V | A | 0.0000 | |
| 242 | L | A | 0.0000 | |
| 243 | P | A | 0.0000 | |
| 244 | R | A | -1.0059 | |
| 245 | V | A | -0.1976 | |
| 246 | V | A | 0.0000 | |
| 247 | K | A | -1.4274 | |
| 248 | M | A | 0.0000 | |
| 249 | H | A | -0.4093 | |
| 250 | L | A | 0.1956 | |
| 251 | K | A | 0.0000 | |
| 252 | F | A | 0.0000 | |
| 253 | D | A | 0.0000 | |
| 254 | L | A | 0.0000 | |
| 255 | K | A | -0.5842 | |
| 256 | G | A | -0.6654 | |
| 257 | S | A | -0.0730 | |
| 258 | T | A | 0.0184 | |
| 259 | Y | A | 0.3609 | |
| 260 | K | A | -1.4265 | |
| 261 | R | A | 0.0000 | |
| 262 | R | A | -1.3847 | |
| 263 | A | A | 0.0000 | |
| 264 | S | A | -2.5146 | |
| 265 | K | A | -3.5315 | |
| 266 | K | A | -3.6772 | |
| 267 | E | A | -2.8867 | |
| 268 | K | A | -3.0972 | |
| 269 | E | A | -3.6308 | |
| 270 | K | A | -2.4580 | |
| 271 | S | A | -0.8944 | |
| 272 | L | A | -0.5193 | |
| 273 | P | A | -1.0779 | |
| 274 | T | A | 0.0000 | |
| 275 | Y | A | -0.2333 | |
| 276 | K | A | -0.4970 | |
| 277 | D | A | 0.0000 | |
| 278 | L | A | -0.4902 | |
| 279 | D | A | 0.0000 | |
| 280 | F | A | 0.0000 | |
| 281 | M | A | -0.7923 | |
| 282 | Q | A | -1.9381 | |
| 283 | D | A | -2.3354 | |
| 284 | M | A | 0.0000 | |
| 285 | P | A | -1.2797 | |
| 286 | E | A | -1.3823 | |
| 287 | G | A | 0.0000 | |
| 288 | L | A | 0.0000 | |
| 289 | L | A | -0.8883 | |
| 290 | L | A | 0.0000 | |
| 291 | D | A | -2.5333 | |
| 292 | S | A | -2.1315 | |
| 293 | D | A | -2.4500 | |
| 294 | T | A | 0.0000 | |
| 295 | F | A | -1.6260 | |
| 296 | G | A | -1.4658 | |
| 297 | A | A | -1.3582 | |
| 298 | L | A | 0.0000 | |
| 299 | V | A | -1.1434 | |
| 300 | K | A | -2.1154 | |
| 301 | T | A | 0.0000 | |
| 302 | L | A | 0.0000 | |
| 303 | Q | A | -1.4164 | |
| 304 | R | A | -1.3810 | |
| 305 | D | A | 0.0000 | |
| 306 | C | A | 0.0000 | |
| 307 | L | A | 0.7375 | |
| 308 | V | A | 0.6081 | |
| 309 | L | A | 0.0000 | |
| 310 | E | A | -0.4745 | |
| 311 | S | A | 0.5047 | |
| 312 | F | A | -0.0966 | |
| 313 | K | A | -1.4466 | |
| 314 | I | A | 0.0000 | |
| 315 | M | A | 0.0000 | |
| 316 | D | A | -2.2916 | |
| 317 | Y | A | 0.0000 | |
| 318 | S | A | 0.0000 | |
| 319 | L | A | 0.0000 | |
| 320 | L | A | 0.0000 | |
| 321 | L | A | 0.0000 | |
| 322 | G | A | 0.0000 | |
| 323 | V | A | 0.0000 | |
| 324 | H | A | -0.8119 | |
| 325 | N | A | 0.0000 | |
| 326 | I | A | -1.8866 | |
| 327 | D | A | -2.6631 | |
| 328 | Q | A | -2.8070 | |
| 329 | Q | A | -3.0860 | |
| 330 | E | A | -4.1918 | |
| 331 | R | A | -4.6043 | |
| 332 | E | A | -4.0710 | |
| 333 | R | A | -4.7975 | |
| 334 | Q | A | -4.2919 | |
| 335 | A | A | -3.2382 | |
| 336 | E | A | -3.9762 | |
| 337 | G | A | -3.3378 | |
| 338 | A | A | -2.2139 | |
| 339 | Q | A | -2.4520 | |
| 340 | S | A | -2.3236 | |
| 341 | K | A | -2.9198 | |
| 342 | A | A | -2.5188 | |
| 343 | D | A | -3.6817 | |
| 344 | E | A | -4.2299 | |
| 345 | K | A | -3.7297 | |
| 346 | R | A | -2.9834 | |
| 347 | P | A | -1.2011 | |
| 348 | V | A | 0.3872 | |
| 349 | A | A | -0.6857 | |
| 350 | Q | A | -1.1453 | |
| 351 | K | A | -1.4718 | |
| 352 | A | A | 0.0000 | |
| 353 | L | A | 0.5850 | |
| 354 | Y | A | 0.5460 | |
| 355 | S | A | 0.0000 | |
| 356 | T | A | 0.0000 | |
| 357 | A | A | -0.6576 | |
| 358 | M | A | -0.9740 | |
| 359 | E | A | -2.1664 | |
| 360 | S | A | -1.7467 | |
| 361 | I | A | 0.0000 | |
| 362 | Q | A | -2.0548 | |
| 363 | G | A | -1.7384 | |
| 364 | G | A | -0.9842 | |
| 365 | A | A | -1.0441 | |
| 366 | A | A | -1.2094 | |
| 367 | R | A | -2.4403 | |
| 368 | G | A | -2.3096 | |
| 369 | E | A | -2.5754 | |
| 370 | A | A | -1.6550 | |
| 371 | I | A | -1.7434 | |
| 372 | E | A | -2.9360 | |
| 373 | T | A | -2.1941 | |
| 374 | D | A | -3.3063 | |
| 375 | D | A | -3.1751 | |
| 376 | T | A | -1.8035 | |
| 377 | M | A | -0.8628 | |
| 378 | G | A | 0.0000 | |
| 379 | G | A | 0.0000 | |
| 380 | I | A | 0.0000 | |
| 381 | P | A | -0.4333 | |
| 382 | A | A | 0.0000 | |
| 383 | V | A | -0.6450 | |
| 384 | N | A | -1.0853 | |
| 385 | G | A | -1.3464 | |
| 386 | R | A | -2.4306 | |
| 387 | G | A | -1.7652 | |
| 388 | E | A | -1.8523 | |
| 389 | R | A | -1.7215 | |
| 390 | L | A | 0.0000 | |
| 391 | L | A | 0.0000 | |
| 392 | L | A | 0.0000 | |
| 393 | H | A | 0.0000 | |
| 394 | I | A | 0.0000 | |
| 395 | G | A | 0.0000 | |
| 396 | I | A | 0.0000 | |
| 397 | I | A | -0.8822 | |
| 398 | D | A | -2.2025 | |
| 399 | I | A | 0.0000 | |
| 400 | L | A | 0.0000 | |
| 401 | Q | A | -1.8146 | |
| 402 | S | A | 0.0000 | |
| 403 | Y | A | 0.0000 | |
| 404 | R | A | -1.8724 | |
| 405 | F | A | -0.4818 | |
| 406 | I | A | 0.2076 | |
| 407 | K | A | -1.3129 | |
| 408 | K | A | -1.6185 | |
| 409 | L | A | 0.4180 | |
| 410 | E | A | -0.0211 | |
| 411 | H | A | -0.9825 | |
| 412 | T | A | 0.2735 | |
| 413 | W | A | 1.1171 | |
| 414 | K | A | 0.2519 | |
| 415 | A | A | 0.5310 | |
| 416 | L | A | 1.8138 | |
| 417 | V | A | 1.4514 | |
| 418 | H | A | -1.0153 | |
| 419 | D | A | -2.3652 | |
| 420 | G | A | -2.1521 | |
| 421 | D | A | -2.2521 | |
| 422 | T | A | -0.7222 | |
| 423 | V | A | 0.2170 | |
| 424 | S | A | -0.3066 | |
| 425 | V | A | 0.1612 | |
| 426 | H | A | -0.7066 | |
| 427 | R | A | -1.7706 | |
| 428 | P | A | 0.0000 | |
| 429 | S | A | -0.6560 | |
| 430 | F | A | -0.0845 | |
| 431 | Y | A | 0.0000 | |
| 432 | A | A | 0.0000 | |
| 433 | E | A | -1.7900 | |
| 434 | R | A | -1.2814 | |
| 435 | F | A | 0.0000 | |
| 436 | F | A | -1.1417 | |
| 437 | K | A | -2.2021 | |
| 438 | F | A | -1.0322 | |
| 439 | M | A | 0.0000 | |
| 440 | S | A | -1.0560 | |
| 441 | S | A | -0.9650 | |
| 442 | T | A | -0.5669 | |
| 443 | V | A | 0.0000 | |
| 444 | F | A | 0.0000 | |
| 445 | R | A | -1.6167 | |
| 446 | K | A | -2.5644 | |
| 447 | S | A | -1.2190 | |
| 448 | S | A | -0.9745 | |
| 449 | S | A | -0.4629 | |
| 450 | L | A | 0.4541 | |
| 451 | K | A | -1.2321 | |
| 452 | S | A | -0.8230 | |
| 453 | S | A | -0.9319 | |
| 454 | P | A | -1.4614 | |
| 455 | S | A | -1.7142 | |
| 456 | K | A | -3.0780 | |
| 457 | K | A | -3.3425 | |
| 458 | G | A | -2.8242 | |
| 459 | R | A | -2.9024 | |
| 460 | G | A | -1.1546 | |
| 461 | A | A | 0.4609 | |
| 462 | L | A | 2.3694 | |
| 463 | L | A | 2.7782 | |
| 464 | A | A | 1.6277 | |
| 465 | V | A | 1.2556 | |
| 466 | K | A | -0.6497 | |
| 467 | P | A | -0.0582 | |
| 468 | L | A | 0.8084 | |
| 469 | G | A | 0.0963 | |
| 470 | P | A | -0.1956 | |
| 471 | T | A | -0.2398 | |
| 472 | A | A | 0.3930 | |
| 473 | A | A | 1.0936 | |
| 474 | F | A | 1.8945 | |
| 475 | S | A | 0.7155 | |
| 476 | A | A | -0.0428 | |
| 477 | S | A | -0.4509 | |
| 478 | Q | A | -0.3604 | |
| 479 | I | A | 1.2071 | |
| 480 | P | A | -0.1254 | |
| 481 | S | A | -1.1741 | |
| 482 | E | A | -3.4851 | |
| 483 | R | A | -4.0715 | |
| 484 | E | A | -3.6918 | |
| 485 | D | A | -2.6180 | |
| 486 | V | A | 0.1815 | |
| 487 | Q | A | -0.8171 | |
| 488 | Y | A | 0.2687 | |
| 489 | D | A | -1.2494 | |
| 490 | L | A | -0.0345 | |
| 491 | R | A | -1.8805 | |
| 492 | G | A | -1.4687 | |
| 493 | A | A | -1.1531 | |
| 494 | R | A | -1.9759 | |
| 495 | S | A | -0.5274 | |
| 496 | Y | A | 0.8106 | |
| 497 | P | A | 0.2980 | |
| 498 | T | A | 0.4105 | |
| 499 | L | A | 0.2968 | |
| 500 | E | A | -2.3648 | |
| 501 | D | A | -3.2956 | |
| 502 | E | A | -3.7237 | |
| 503 | G | A | -2.6798 | |
| 504 | R | A | -2.9546 | |
| 505 | P | A | -1.8170 | |
| 506 | D | A | -1.2354 | |
| 507 | L | A | 1.4284 | |
| 508 | L | A | 1.9666 | |
| 509 | P | A | 1.1114 | |
| 510 | C | A | 1.0362 | |
| 511 | T | A | 0.1783 | |
| 512 | P | A | -0.1050 | |
| 513 | P | A | -0.5517 | |
| 514 | S | A | -0.3826 | |
| 515 | F | A | 0.3882 | |
| 516 | E | A | -1.8707 | |
| 517 | E | A | -2.2465 | |
| 518 | A | A | -0.9860 | |
| 519 | T | A | -0.4891 | |
| 520 | T | A | -0.3779 | |
| 521 | A | A | 0.1554 | |
| 522 | S | A | 0.7517 | |
| 523 | I | A | 1.8986 | |
| 524 | A | A | 1.1343 | |
| 525 | T | A | 0.7445 | |
| 526 | T | A | 0.8760 | |
| 527 | L | A | 1.3556 | |
| 528 | S | A | 0.3512 | |
| 529 | S | A | -0.0714 | |
| 530 | T | A | 0.0257 | |
| 531 | S | A | 0.4867 | |
| 532 | L | A | 1.7272 | |
| 533 | S | A | 1.4796 | |
| 534 | I | A | 1.7651 | |
| 535 | P | A | -0.5877 | |
| 536 | E | A | -2.5670 | |
| 537 | R | A | -2.9873 | |
| 538 | S | A | -1.6794 | |
| 539 | P | A | -1.2523 | |
| 540 | S | A | -1.4054 | |
| 541 | D | A | -2.0374 | |
| 542 | T | A | -1.4473 | |
| 543 | S | A | -1.7834 | |
| 544 | E | A | -2.5681 | |
| 545 | Q | A | -2.5521 | |
| 546 | P | A | -1.9820 | |
| 547 | R | A | -2.0739 | |
| 548 | Y | A | -1.0223 | |
| 549 | R | A | -2.9820 | |
| 550 | R | A | -3.3763 | |
| 551 | R | A | -3.4593 | |
| 552 | T | A | -2.1092 | |
| 553 | Q | A | -1.8142 | |
| 554 | S | A | -1.2752 | |
| 555 | S | A | -1.0858 | |
| 556 | G | A | -1.7010 | |
| 557 | Q | A | -2.4565 | |
| 558 | D | A | -3.0714 | |
| 559 | G | A | -2.4718 | |
| 560 | R | A | -2.8261 | |
| 561 | P | A | -2.3156 | |
| 562 | Q | A | -3.1199 | |
| 563 | E | A | -3.4461 | |
| 564 | E | A | -3.2858 | |
| 565 | P | A | -2.2649 | |
| 566 | H | A | -2.1160 | |
| 567 | A | A | -1.6719 | |
| 568 | E | A | -2.6411 | |
| 569 | D | A | -2.5567 | |
| 570 | L | A | -0.5599 | |
| 571 | Q | A | -1.5177 | |
| 572 | K | A | -0.9501 | |
| 573 | I | A | 1.3499 | |
| 574 | T | A | 1.1016 | |
| 575 | V | A | 1.5790 | |
| 576 | Q | A | 0.1243 | |
| 577 | V | A | 0.9709 | |
| 578 | E | A | -0.5564 | |
| 579 | P | A | 0.4846 | |
| 580 | V | A | 1.8645 | |
| 581 | C | A | 1.3509 | |
| 582 | G | A | 1.2423 | |
| 583 | V | A | 2.3391 | |
| 584 | G | A | 1.6438 | |
| 585 | V | A | 2.5748 | |
| 586 | V | A | 1.9737 | |
| 587 | P | A | -0.2765 | |
| 588 | K | A | -2.4973 | |
| 589 | E | A | -3.4763 | |
| 590 | E | A | -3.3005 | |
| 591 | G | A | -1.6486 | |
| 592 | A | A | -0.8502 | |
| 593 | G | A | 0.2002 | |
| 594 | V | A | 0.8634 | |
| 595 | E | A | -0.1747 | |
| 596 | V | A | 1.0627 | |
| 597 | P | A | 0.1985 | |
| 598 | P | A | 0.2541 | |
| 599 | C | A | 0.3427 | |
| 600 | G | A | -0.2031 | |
| 601 | A | A | -0.0810 | |
| 602 | S | A | -0.2302 | |
| 603 | A | A | -0.0078 | |
| 604 | A | A | 0.0246 | |
| 605 | A | A | 0.3408 | |
| 606 | S | A | 0.3075 | |
| 607 | V | A | 1.2078 | |
| 608 | E | A | -0.5003 | |
| 609 | I | A | 0.5242 | |
| 610 | D | A | -1.1164 | |
| 611 | A | A | -0.3566 | |
| 612 | A | A | -0.6703 | |
| 613 | S | A | -0.7379 | |
| 614 | Q | A | -1.3071 | |
| 615 | A | A | -1.0212 | |
| 616 | S | A | -1.3894 | |
| 617 | E | A | -2.0694 | |
| 618 | P | A | -1.3820 | |
| 619 | A | A | -0.8751 | |
| 620 | S | A | -1.0006 | |
| 621 | Q | A | -1.4994 | |
| 622 | A | A | -1.3339 | |
| 623 | S | A | -2.1006 | |
| 624 | D | A | -3.6473 | |
| 625 | E | A | -4.1487 | |
| 626 | E | A | -4.1281 | |
| 627 | D | A | -3.5206 | |
| 628 | A | A | -1.6804 | |
| 629 | P | A | -1.2772 | |
| 630 | S | A | -1.0547 | |
| 631 | T | A | -0.8180 | |
| 632 | D | A | -1.0801 | |
| 633 | I | A | 0.9017 | |
| 634 | Y | A | 1.9611 | |
| 635 | F | A | 1.9638 | |
| 636 | P | A | 0.2462 | |
| 637 | T | A | -1.0579 | |
| 638 | D | A | -3.0021 | |
| 639 | E | A | -3.3676 | |
| 640 | R | A | -2.9787 | |
| 641 | S | A | -0.7956 | |
| 642 | W | A | 1.5799 | |
| 643 | V | A | 2.7946 | |
| 644 | Y | A | 2.4621 | |
| 645 | S | A | 1.1797 | |
| 646 | P | A | 0.8933 | |
| 647 | L | A | 1.3000 | |
| 648 | H | A | 0.3246 | |
| 649 | Y | A | 0.8080 | |
| 650 | S | A | -0.1438 | |
| 651 | A | A | -0.7819 | |
| 652 | R | A | -1.8464 | |
| 653 | P | A | -1.3641 | |
| 654 | A | A | -1.1108 | |
| 655 | S | A | -1.4317 | |
| 656 | D | A | -2.5899 | |
| 657 | G | A | -2.4648 | |
| 658 | E | A | -2.8971 | |
| 659 | S | A | -2.0765 | |
| 660 | D | A | -2.2752 | |
| 661 | T | A | -1.0740 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.4459 | 5.8729 | View | CSV | PDB |
| 4.5 | -0.5308 | 5.7623 | View | CSV | PDB |
| 5.0 | -0.6384 | 5.6284 | View | CSV | PDB |
| 5.5 | -0.749 | 5.4831 | View | CSV | PDB |
| 6.0 | -0.8424 | 5.336 | View | CSV | PDB |
| 6.5 | -0.9036 | 5.1952 | View | CSV | PDB |
| 7.0 | -0.9305 | 5.0676 | View | CSV | PDB |
| 7.5 | -0.9332 | 4.955 | View | CSV | PDB |
| 8.0 | -0.9226 | 4.8554 | View | CSV | PDB |
| 8.5 | -0.9024 | 4.7722 | View | CSV | PDB |
| 9.0 | -0.8718 | 4.7137 | 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