| Chain sequence(s) | MRLTLLCCTWREERMGEEGSELPVCASCGQRIYDGQYLQALNADWHADCFRCCDCSASLSHQYYEKDGQLFCKKDYWARYGESCHGCSEQITKGLVMVAGELKYHPECFICLTCGTFIGDGDTYTLVEHSKLYCGHCYYQTVVTPVIEQILPDSPGSHLPHTVTLVSIPASSHGKRGLSVSIDPPHGPPGCGTEHSHTVRVQGVDPGCMSPDVKNSIHVGDRILEINGTPIRNVPLDEIDLLIQETSRLLQLTLEHDPHDTLGHGLGPETSPLSSPAYTPSGEAGSSARQKPVLRSCSIDRSPGAGSLGSPASQRKDLGRSESLRVVCRPHRIFRPSDLIHGEVLGKGCFGQAIKVTHRETGEVMVMKELIRFDEETQRTFLKEVKVMRCLEHPNVLKFIGVLYKDKRLNFITEYIKGGTLRGIIKSMDSQYPWSQRVSFAKDIASGMAYLHSMNIIHRDLNSHNCLVRENKNVVVADFGLARLMVDEKTQPEGLRSLKKPDRKKRYTVVGNPYWMAPEMINGRSYDEKVDVFSFGIVLCEIIGRVNADPDYLPRTMDFGLNVRGFLDRYCPPNCPPSFFPITVRCCDLDPEKRPSFVKLEHWLETLRMHLAGHLPLGPQLEQLDRGFWETYRRGESGLPAHPEVPD 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:09)
[INFO] FoldX: Starting FoldX energy minimization (00:00:10)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:37:53)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/41063e8cb01139/tmp/folded.pdb (00:37:53)
[INFO] Main: Simulation completed successfully. (00:51:12)
|
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 | 0.3110 | |
| 2 | R | A | -0.9161 | |
| 3 | L | A | 0.4243 | |
| 4 | T | A | 0.6292 | |
| 5 | L | A | 1.2776 | |
| 6 | L | A | 1.2082 | |
| 7 | C | A | 0.8107 | |
| 8 | C | A | 0.0000 | |
| 9 | T | A | -0.4208 | |
| 10 | W | A | -0.8805 | |
| 11 | R | A | -2.5755 | |
| 12 | E | A | -3.5483 | |
| 13 | E | A | -3.1625 | |
| 14 | R | A | -3.0269 | |
| 15 | M | A | -1.4625 | |
| 16 | G | A | -2.1411 | |
| 17 | E | A | -3.3234 | |
| 18 | E | A | -3.1939 | |
| 19 | G | A | -2.3874 | |
| 20 | S | A | -2.0628 | |
| 21 | E | A | -2.0717 | |
| 22 | L | A | -0.6857 | |
| 23 | P | A | -0.3708 | |
| 24 | V | A | 0.4700 | |
| 25 | C | A | 0.0000 | |
| 26 | A | A | -0.1501 | |
| 27 | S | A | -0.2657 | |
| 28 | C | A | 0.0609 | |
| 29 | G | A | -0.6782 | |
| 30 | Q | A | -1.3132 | |
| 31 | R | A | -1.5256 | |
| 32 | I | A | 0.0000 | |
| 33 | Y | A | 0.1671 | |
| 34 | D | A | -1.5717 | |
| 35 | G | A | -2.1298 | |
| 36 | Q | A | -2.4315 | |
| 37 | Y | A | 0.0000 | |
| 38 | L | A | 0.0000 | |
| 39 | Q | A | -0.6875 | |
| 40 | A | A | 0.0000 | |
| 41 | L | A | -0.1992 | |
| 42 | N | A | -1.1487 | |
| 43 | A | A | -0.4091 | |
| 44 | D | A | -0.5015 | |
| 45 | W | A | 0.0000 | |
| 46 | H | A | -1.2894 | |
| 47 | A | A | -1.4177 | |
| 48 | D | A | -2.0653 | |
| 49 | C | A | -1.0430 | |
| 50 | F | A | 0.0000 | |
| 51 | R | A | -1.4002 | |
| 52 | C | A | 0.0000 | |
| 53 | C | A | -0.3108 | |
| 54 | D | A | -1.1321 | |
| 55 | C | A | -0.3730 | |
| 56 | S | A | -0.4295 | |
| 57 | A | A | -0.5842 | |
| 58 | S | A | -0.9335 | |
| 59 | L | A | 0.0000 | |
| 60 | S | A | -0.9463 | |
| 61 | H | A | -0.8674 | |
| 62 | Q | A | -0.4350 | |
| 63 | Y | A | 0.0000 | |
| 64 | Y | A | 0.0000 | |
| 65 | E | A | -1.3361 | |
| 66 | K | A | -1.9054 | |
| 67 | D | A | -2.6167 | |
| 68 | G | A | -1.9737 | |
| 69 | Q | A | -2.0868 | |
| 70 | L | A | 0.0000 | |
| 71 | F | A | 0.0000 | |
| 72 | C | A | -1.5090 | |
| 73 | K | A | -2.2547 | |
| 74 | K | A | -2.6934 | |
| 75 | D | A | 0.0000 | |
| 76 | Y | A | 0.0000 | |
| 77 | W | A | -1.7253 | |
| 78 | A | A | -1.7144 | |
| 79 | R | A | -2.1559 | |
| 80 | Y | A | -1.0679 | |
| 81 | G | A | -2.0066 | |
| 82 | E | A | -2.6526 | |
| 83 | S | A | -2.2823 | |
| 84 | C | A | 0.0000 | |
| 85 | H | A | -1.5186 | |
| 86 | G | A | -1.0625 | |
| 87 | C | A | -0.9854 | |
| 88 | S | A | -1.6986 | |
| 89 | E | A | -2.6740 | |
| 90 | Q | A | -2.4591 | |
| 91 | I | A | 0.0000 | |
| 92 | T | A | -2.1887 | |
| 93 | K | A | -2.3013 | |
| 94 | G | A | -1.4132 | |
| 95 | L | A | 0.1677 | |
| 96 | V | A | 0.5764 | |
| 97 | M | A | 0.6160 | |
| 98 | V | A | 0.8530 | |
| 99 | A | A | 0.0000 | |
| 100 | G | A | -0.9920 | |
| 101 | E | A | -1.8535 | |
| 102 | L | A | -1.1725 | |
| 103 | K | A | -0.8451 | |
| 104 | Y | A | 0.0000 | |
| 105 | H | A | 0.0000 | |
| 106 | P | A | 0.0000 | |
| 107 | E | A | -1.4222 | |
| 108 | C | A | -0.3813 | |
| 109 | F | A | 0.0000 | |
| 110 | I | A | 0.7697 | |
| 111 | C | A | 0.0000 | |
| 112 | L | A | 1.2219 | |
| 113 | T | A | 0.4241 | |
| 114 | C | A | 0.6225 | |
| 115 | G | A | 0.4137 | |
| 116 | T | A | 0.3702 | |
| 117 | F | A | 0.0644 | |
| 118 | I | A | 0.0000 | |
| 119 | G | A | -1.5193 | |
| 120 | D | A | -2.3723 | |
| 121 | G | A | -1.7307 | |
| 122 | D | A | -2.0787 | |
| 123 | T | A | -1.3582 | |
| 124 | Y | A | 0.0000 | |
| 125 | T | A | 0.0000 | |
| 126 | L | A | 0.0000 | |
| 127 | V | A | 0.0000 | |
| 128 | E | A | -2.4802 | |
| 129 | H | A | -2.3069 | |
| 130 | S | A | -1.7823 | |
| 131 | K | A | -1.2053 | |
| 132 | L | A | 0.0000 | |
| 133 | Y | A | 0.4329 | |
| 134 | C | A | 0.0309 | |
| 135 | G | A | -1.0753 | |
| 136 | H | A | -1.3203 | |
| 137 | C | A | -0.2926 | |
| 138 | Y | A | 0.0000 | |
| 139 | Y | A | -0.6000 | |
| 140 | Q | A | -1.0994 | |
| 141 | T | A | -0.4402 | |
| 142 | V | A | 0.3103 | |
| 143 | V | A | 0.0000 | |
| 144 | T | A | -0.4171 | |
| 145 | P | A | -0.3802 | |
| 146 | V | A | 0.2006 | |
| 147 | I | A | 0.9213 | |
| 148 | E | A | -0.8317 | |
| 149 | Q | A | -0.2750 | |
| 150 | I | A | 1.5460 | |
| 151 | L | A | 1.2659 | |
| 152 | P | A | -0.0757 | |
| 153 | D | A | -1.3207 | |
| 154 | S | A | -0.7207 | |
| 155 | P | A | -0.7142 | |
| 156 | G | A | -0.9287 | |
| 157 | S | A | -0.2787 | |
| 158 | H | A | -1.1525 | |
| 159 | L | A | -0.2091 | |
| 160 | P | A | -0.9298 | |
| 161 | H | A | -1.3634 | |
| 162 | T | A | 0.0000 | |
| 163 | V | A | 0.0000 | |
| 164 | T | A | 0.0000 | |
| 165 | L | A | -0.2796 | |
| 166 | V | A | 0.0000 | |
| 167 | S | A | -0.3494 | |
| 168 | I | A | 0.0000 | |
| 169 | P | A | 0.0735 | |
| 170 | A | A | -0.3859 | |
| 171 | S | A | -1.0664 | |
| 172 | S | A | -1.1871 | |
| 173 | H | A | -1.8000 | |
| 174 | G | A | -1.9999 | |
| 175 | K | A | -2.5854 | |
| 176 | R | A | 0.0000 | |
| 177 | G | A | -1.3089 | |
| 178 | L | A | 0.0000 | |
| 179 | S | A | -0.8669 | |
| 180 | V | A | -0.6194 | |
| 181 | S | A | -0.7532 | |
| 182 | I | A | -0.2995 | |
| 183 | D | A | -1.0458 | |
| 184 | P | A | -1.1298 | |
| 185 | P | A | -1.6113 | |
| 186 | H | A | -1.7494 | |
| 187 | G | A | -1.5879 | |
| 188 | P | A | -0.8469 | |
| 189 | P | A | -0.7232 | |
| 190 | G | A | -0.5039 | |
| 191 | C | A | -0.1770 | |
| 192 | G | A | -0.9847 | |
| 193 | T | A | -1.3337 | |
| 194 | E | A | -2.6751 | |
| 195 | H | A | -2.6027 | |
| 196 | S | A | -2.2492 | |
| 197 | H | A | -1.4492 | |
| 198 | T | A | -1.0082 | |
| 199 | V | A | 0.0000 | |
| 200 | R | A | -0.7505 | |
| 201 | V | A | 0.0000 | |
| 202 | Q | A | -1.0048 | |
| 203 | G | A | -0.7495 | |
| 204 | V | A | -0.7322 | |
| 205 | D | A | -1.7077 | |
| 206 | P | A | -1.2616 | |
| 207 | G | A | -0.9533 | |
| 208 | C | A | -1.0508 | |
| 209 | M | A | 0.0000 | |
| 210 | S | A | -1.1827 | |
| 211 | P | A | -1.6362 | |
| 212 | D | A | -2.4428 | |
| 213 | V | A | 0.0000 | |
| 214 | K | A | -1.9892 | |
| 215 | N | A | -1.6540 | |
| 216 | S | A | -1.0905 | |
| 217 | I | A | 0.0000 | |
| 218 | H | A | -0.8439 | |
| 219 | V | A | 0.3416 | |
| 220 | G | A | -0.3797 | |
| 221 | D | A | 0.0000 | |
| 222 | R | A | -0.7845 | |
| 223 | I | A | 0.0000 | |
| 224 | L | A | -0.4451 | |
| 225 | E | A | -1.1500 | |
| 226 | I | A | 0.0000 | |
| 227 | N | A | -0.5828 | |
| 228 | G | A | -0.6131 | |
| 229 | T | A | -1.0314 | |
| 230 | P | A | -1.3501 | |
| 231 | I | A | 0.0000 | |
| 232 | R | A | -2.8752 | |
| 233 | N | A | -2.2294 | |
| 234 | V | A | 0.0000 | |
| 235 | P | A | -1.4728 | |
| 236 | L | A | -0.8619 | |
| 237 | D | A | -1.9190 | |
| 238 | E | A | -1.5051 | |
| 239 | I | A | 0.0000 | |
| 240 | D | A | -1.4936 | |
| 241 | L | A | -0.0195 | |
| 242 | L | A | -0.4636 | |
| 243 | I | A | 0.0000 | |
| 244 | Q | A | -1.3158 | |
| 245 | E | A | -0.8490 | |
| 246 | T | A | -1.0439 | |
| 247 | S | A | -0.6370 | |
| 248 | R | A | -0.3268 | |
| 249 | L | A | 0.8186 | |
| 250 | L | A | 0.0000 | |
| 251 | Q | A | -0.3005 | |
| 252 | L | A | 0.0000 | |
| 253 | T | A | 0.0000 | |
| 254 | L | A | 0.0000 | |
| 255 | E | A | -0.7426 | |
| 256 | H | A | -0.8736 | |
| 257 | D | A | -1.5088 | |
| 258 | P | A | -1.2231 | |
| 259 | H | A | -1.3719 | |
| 260 | D | A | -0.8632 | |
| 261 | T | A | -0.2239 | |
| 262 | L | A | 0.7549 | |
| 263 | G | A | -0.2227 | |
| 264 | H | A | -0.8238 | |
| 265 | G | A | -0.2502 | |
| 266 | L | A | 0.7978 | |
| 267 | G | A | -0.3178 | |
| 268 | P | A | -1.0446 | |
| 269 | E | A | -2.1246 | |
| 270 | T | A | -1.2413 | |
| 271 | S | A | -0.4379 | |
| 272 | P | A | 0.3329 | |
| 273 | L | A | 1.2224 | |
| 274 | S | A | 0.3674 | |
| 275 | S | A | -0.1336 | |
| 276 | P | A | -0.1191 | |
| 277 | A | A | 0.5122 | |
| 278 | Y | A | 1.1971 | |
| 279 | T | A | 0.3521 | |
| 280 | P | A | -0.2028 | |
| 281 | S | A | -0.9850 | |
| 282 | G | A | -1.5129 | |
| 283 | E | A | -2.1671 | |
| 284 | A | A | -1.1959 | |
| 285 | G | A | -0.9814 | |
| 286 | S | A | -0.5164 | |
| 287 | S | A | -0.7928 | |
| 288 | A | A | -1.2863 | |
| 289 | R | A | -2.8262 | |
| 290 | Q | A | -2.9665 | |
| 291 | K | A | -2.4569 | |
| 292 | P | A | -0.1422 | |
| 293 | V | A | 1.7244 | |
| 294 | L | A | 1.4651 | |
| 295 | R | A | -0.6781 | |
| 296 | S | A | -0.5376 | |
| 297 | C | A | 0.5444 | |
| 298 | S | A | 0.7254 | |
| 299 | I | A | 0.7114 | |
| 300 | D | A | -1.6767 | |
| 301 | R | A | -2.4489 | |
| 302 | S | A | -1.7013 | |
| 303 | P | A | -1.0209 | |
| 304 | G | A | -0.7132 | |
| 305 | A | A | -0.5099 | |
| 306 | G | A | -0.3263 | |
| 307 | S | A | 0.2024 | |
| 308 | L | A | 1.0735 | |
| 309 | G | A | 0.0826 | |
| 310 | S | A | -0.2235 | |
| 311 | P | A | -0.4740 | |
| 312 | A | A | -0.4802 | |
| 313 | S | A | -1.4745 | |
| 314 | Q | A | -2.8530 | |
| 315 | R | A | -3.5634 | |
| 316 | K | A | -3.4761 | |
| 317 | D | A | -2.8105 | |
| 318 | L | A | -1.0241 | |
| 319 | G | A | -1.7440 | |
| 320 | R | A | -2.4613 | |
| 321 | S | A | -1.9346 | |
| 322 | E | A | -1.9072 | |
| 323 | S | A | -0.7353 | |
| 324 | L | A | 0.8067 | |
| 325 | R | A | 0.4163 | |
| 326 | V | A | 2.0536 | |
| 327 | V | A | 2.2394 | |
| 328 | C | A | 0.5406 | |
| 329 | R | A | -1.1305 | |
| 330 | P | A | -0.8167 | |
| 331 | H | A | -1.3350 | |
| 332 | R | A | -1.1033 | |
| 333 | I | A | -0.4927 | |
| 334 | F | A | 0.0000 | |
| 335 | R | A | -0.9209 | |
| 336 | P | A | -0.9309 | |
| 337 | S | A | -0.6896 | |
| 338 | D | A | -1.2928 | |
| 339 | L | A | 0.0000 | |
| 340 | I | A | -0.0563 | |
| 341 | H | A | -0.9152 | |
| 342 | G | A | -1.1247 | |
| 343 | E | A | -1.5430 | |
| 344 | V | A | -0.0538 | |
| 345 | L | A | 0.2806 | |
| 346 | G | A | -0.7503 | |
| 347 | K | A | -1.2961 | |
| 348 | G | A | -0.5804 | |
| 349 | C | A | 0.4825 | |
| 350 | F | A | 0.4563 | |
| 351 | G | A | 0.0478 | |
| 352 | Q | A | -0.4504 | |
| 353 | A | A | -0.5709 | |
| 354 | I | A | 0.0000 | |
| 355 | K | A | -0.5127 | |
| 356 | V | A | 0.0000 | |
| 357 | T | A | -0.7466 | |
| 358 | H | A | -1.6592 | |
| 359 | R | A | -2.7755 | |
| 360 | E | A | -3.0354 | |
| 361 | T | A | -1.7876 | |
| 362 | G | A | -1.5276 | |
| 363 | E | A | -0.9501 | |
| 364 | V | A | 0.0870 | |
| 365 | M | A | 0.0000 | |
| 366 | V | A | 0.0000 | |
| 367 | M | A | 0.0000 | |
| 368 | K | A | -0.3131 | |
| 369 | E | A | -0.6039 | |
| 370 | L | A | 0.0000 | |
| 371 | I | A | 0.9009 | |
| 372 | R | A | -0.5228 | |
| 373 | F | A | -0.2441 | |
| 374 | D | A | -1.6805 | |
| 375 | E | A | -3.3484 | |
| 376 | E | A | -3.3766 | |
| 377 | T | A | 0.0000 | |
| 378 | Q | A | -2.3519 | |
| 379 | R | A | -3.1715 | |
| 380 | T | A | 0.0000 | |
| 381 | F | A | 0.0000 | |
| 382 | L | A | -1.1918 | |
| 383 | K | A | -1.8568 | |
| 384 | E | A | 0.0000 | |
| 385 | V | A | 0.0000 | |
| 386 | K | A | -2.2144 | |
| 387 | V | A | 0.0000 | |
| 388 | M | A | 0.0000 | |
| 389 | R | A | -2.4335 | |
| 390 | C | A | -0.9721 | |
| 391 | L | A | 0.0000 | |
| 392 | E | A | -2.3447 | |
| 393 | H | A | -1.4460 | |
| 394 | P | A | -1.0470 | |
| 395 | N | A | 0.0000 | |
| 396 | V | A | 0.0000 | |
| 397 | L | A | 0.0000 | |
| 398 | K | A | -2.2357 | |
| 399 | F | A | 0.0000 | |
| 400 | I | A | 0.0000 | |
| 401 | G | A | 0.0000 | |
| 402 | V | A | 0.0000 | |
| 403 | L | A | 0.0000 | |
| 404 | Y | A | 0.0000 | |
| 405 | K | A | -2.8095 | |
| 406 | D | A | -3.4546 | |
| 407 | K | A | -3.7897 | |
| 408 | R | A | -2.7398 | |
| 409 | L | A | -1.4803 | |
| 410 | N | A | 0.0000 | |
| 411 | F | A | 0.0000 | |
| 412 | I | A | 0.0000 | |
| 413 | T | A | 0.0000 | |
| 414 | E | A | -0.6635 | |
| 415 | Y | A | -0.5051 | |
| 416 | I | A | 0.0000 | |
| 417 | K | A | -2.5942 | |
| 418 | G | A | -2.1365 | |
| 419 | G | A | -1.0319 | |
| 420 | T | A | -0.7192 | |
| 421 | L | A | 0.0000 | |
| 422 | R | A | -1.2485 | |
| 423 | G | A | -1.0093 | |
| 424 | I | A | -0.7094 | |
| 425 | I | A | 0.0000 | |
| 426 | K | A | -2.3719 | |
| 427 | S | A | -1.5174 | |
| 428 | M | A | 0.0000 | |
| 429 | D | A | -2.6572 | |
| 430 | S | A | -1.8979 | |
| 431 | Q | A | -1.9413 | |
| 432 | Y | A | -1.0785 | |
| 433 | P | A | -0.5770 | |
| 434 | W | A | -0.3091 | |
| 435 | S | A | -0.0908 | |
| 436 | Q | A | -0.4791 | |
| 437 | R | A | 0.0000 | |
| 438 | V | A | 0.0000 | |
| 439 | S | A | -0.6870 | |
| 440 | F | A | 0.0000 | |
| 441 | A | A | 0.0000 | |
| 442 | K | A | -0.7986 | |
| 443 | D | A | 0.0000 | |
| 444 | I | A | 0.0000 | |
| 445 | A | A | 0.0000 | |
| 446 | S | A | 0.0000 | |
| 447 | G | A | 0.0000 | |
| 448 | M | A | 0.0000 | |
| 449 | A | A | 0.0000 | |
| 450 | Y | A | 0.0826 | |
| 451 | L | A | 0.0000 | |
| 452 | H | A | 0.0767 | |
| 453 | S | A | 0.0389 | |
| 454 | M | A | 0.2505 | |
| 455 | N | A | 0.0977 | |
| 456 | I | A | 0.0000 | |
| 457 | I | A | 0.0000 | |
| 458 | H | A | 0.0000 | |
| 459 | R | A | 0.0000 | |
| 460 | D | A | -0.5898 | |
| 461 | L | A | 0.0000 | |
| 462 | N | A | 0.0000 | |
| 463 | S | A | 0.0000 | |
| 464 | H | A | -1.2159 | |
| 465 | N | A | 0.0000 | |
| 466 | C | A | 0.0000 | |
| 467 | L | A | -0.6879 | |
| 468 | V | A | 0.0000 | |
| 469 | R | A | -2.8180 | |
| 470 | E | A | -3.6955 | |
| 471 | N | A | -3.2475 | |
| 472 | K | A | -3.0161 | |
| 473 | N | A | -2.1044 | |
| 474 | V | A | 0.0000 | |
| 475 | V | A | 0.0000 | |
| 476 | V | A | 0.0000 | |
| 477 | A | A | 0.0000 | |
| 478 | D | A | -0.7910 | |
| 479 | F | A | 0.0000 | |
| 480 | G | A | -0.4551 | |
| 481 | L | A | 0.1038 | |
| 482 | A | A | 0.0000 | |
| 483 | R | A | 0.1376 | |
| 484 | L | A | 1.0880 | |
| 485 | M | A | 0.3382 | |
| 486 | V | A | 0.5350 | |
| 487 | D | A | -1.4581 | |
| 488 | E | A | -3.2350 | |
| 489 | K | A | -3.4046 | |
| 490 | T | A | -2.4932 | |
| 491 | Q | A | -2.7907 | |
| 492 | P | A | -2.2735 | |
| 493 | E | A | -2.7690 | |
| 494 | G | A | -1.4295 | |
| 495 | L | A | -0.4497 | |
| 496 | R | A | -2.2633 | |
| 497 | S | A | -0.6721 | |
| 498 | L | A | -0.0203 | |
| 499 | K | A | -2.4681 | |
| 500 | K | A | -2.9667 | |
| 501 | P | A | -3.4459 | |
| 502 | D | A | -4.0884 | |
| 503 | R | A | -3.6011 | |
| 504 | K | A | -3.7715 | |
| 505 | K | A | -3.2779 | |
| 506 | R | A | -2.9118 | |
| 507 | Y | A | -1.2448 | |
| 508 | T | A | 0.0183 | |
| 509 | V | A | 1.0719 | |
| 510 | V | A | 0.8970 | |
| 511 | G | A | 0.0592 | |
| 512 | N | A | -0.6046 | |
| 513 | P | A | 0.0055 | |
| 514 | Y | A | 0.0681 | |
| 515 | W | A | 0.0000 | |
| 516 | M | A | 0.0000 | |
| 517 | A | A | 0.0000 | |
| 518 | P | A | 0.0000 | |
| 519 | E | A | -0.8075 | |
| 520 | M | A | 0.0000 | |
| 521 | I | A | 0.1926 | |
| 522 | N | A | -1.0247 | |
| 523 | G | A | -1.2041 | |
| 524 | R | A | -2.7171 | |
| 525 | S | A | -3.0291 | |
| 526 | Y | A | 0.0000 | |
| 527 | D | A | -2.0276 | |
| 528 | E | A | -0.8749 | |
| 529 | K | A | -1.0962 | |
| 530 | V | A | 0.0000 | |
| 531 | D | A | 0.0000 | |
| 532 | V | A | 0.0000 | |
| 533 | F | A | 0.0000 | |
| 534 | S | A | 0.0000 | |
| 535 | F | A | 0.0000 | |
| 536 | G | A | 0.0000 | |
| 537 | I | A | 0.0000 | |
| 538 | V | A | 0.0000 | |
| 539 | L | A | 0.0000 | |
| 540 | C | A | 0.0000 | |
| 541 | E | A | 0.0000 | |
| 542 | I | A | 0.0000 | |
| 543 | I | A | 0.0000 | |
| 544 | G | A | -0.6520 | |
| 545 | R | A | -1.6572 | |
| 546 | V | A | 0.0000 | |
| 547 | N | A | -1.0048 | |
| 548 | A | A | 0.0000 | |
| 549 | D | A | -0.7198 | |
| 550 | P | A | -0.7379 | |
| 551 | D | A | -1.4990 | |
| 552 | Y | A | -0.1178 | |
| 553 | L | A | 0.0000 | |
| 554 | P | A | 0.0000 | |
| 555 | R | A | -0.2406 | |
| 556 | T | A | 0.0540 | |
| 557 | M | A | 0.6189 | |
| 558 | D | A | -0.3753 | |
| 559 | F | A | 0.7628 | |
| 560 | G | A | 0.0000 | |
| 561 | L | A | 0.0000 | |
| 562 | N | A | -0.8337 | |
| 563 | V | A | -1.0081 | |
| 564 | R | A | -2.2433 | |
| 565 | G | A | -1.8332 | |
| 566 | F | A | 0.0000 | |
| 567 | L | A | -1.6076 | |
| 568 | D | A | -2.8316 | |
| 569 | R | A | -2.5343 | |
| 570 | Y | A | -1.1096 | |
| 571 | C | A | -1.0244 | |
| 572 | P | A | -0.9972 | |
| 573 | P | A | -0.7585 | |
| 574 | N | A | -1.4995 | |
| 575 | C | A | -0.5646 | |
| 576 | P | A | 0.0000 | |
| 577 | P | A | -0.5957 | |
| 578 | S | A | 0.0000 | |
| 579 | F | A | 0.0000 | |
| 580 | F | A | 0.0000 | |
| 581 | P | A | 0.0000 | |
| 582 | I | A | 0.0000 | |
| 583 | T | A | 0.0000 | |
| 584 | V | A | -0.1462 | |
| 585 | R | A | -0.9699 | |
| 586 | C | A | 0.0000 | |
| 587 | C | A | 0.0000 | |
| 588 | D | A | -1.0081 | |
| 589 | L | A | -0.3924 | |
| 590 | D | A | -1.5539 | |
| 591 | P | A | -1.7339 | |
| 592 | E | A | -2.6242 | |
| 593 | K | A | -2.4029 | |
| 594 | R | A | 0.0000 | |
| 595 | P | A | 0.0000 | |
| 596 | S | A | -0.3473 | |
| 597 | F | A | 0.0000 | |
| 598 | V | A | 0.9135 | |
| 599 | K | A | -0.6149 | |
| 600 | L | A | 0.0000 | |
| 601 | E | A | -0.7119 | |
| 602 | H | A | -1.2476 | |
| 603 | W | A | -0.9118 | |
| 604 | L | A | 0.0000 | |
| 605 | E | A | -1.1719 | |
| 606 | T | A | -0.5374 | |
| 607 | L | A | 0.0000 | |
| 608 | R | A | -0.6567 | |
| 609 | M | A | -0.1767 | |
| 610 | H | A | -0.3854 | |
| 611 | L | A | -0.0763 | |
| 612 | A | A | -0.1321 | |
| 613 | G | A | -0.4792 | |
| 614 | H | A | -0.7683 | |
| 615 | L | A | 0.0994 | |
| 616 | P | A | -0.3185 | |
| 617 | L | A | 0.0000 | |
| 618 | G | A | -0.9996 | |
| 619 | P | A | -1.5963 | |
| 620 | Q | A | -2.2143 | |
| 621 | L | A | 0.0000 | |
| 622 | E | A | -2.6819 | |
| 623 | Q | A | -2.7696 | |
| 624 | L | A | -1.8691 | |
| 625 | D | A | 0.0000 | |
| 626 | R | A | -2.9772 | |
| 627 | G | A | -1.9024 | |
| 628 | F | A | -1.3730 | |
| 629 | W | A | -1.8474 | |
| 630 | E | A | -3.1558 | |
| 631 | T | A | -2.6522 | |
| 632 | Y | A | -2.7107 | |
| 633 | R | A | -3.4849 | |
| 634 | R | A | -3.8282 | |
| 635 | G | A | -2.8879 | |
| 636 | E | A | -2.9665 | |
| 637 | S | A | -1.7964 | |
| 638 | G | A | -0.9167 | |
| 639 | L | A | 0.6718 | |
| 640 | P | A | -0.1536 | |
| 641 | A | A | -0.5752 | |
| 642 | H | A | -1.1489 | |
| 643 | P | A | -1.2999 | |
| 644 | E | A | -1.5800 | |
| 645 | V | A | 0.1746 | |
| 646 | P | A | -0.8248 | |
| 647 | D | A | -1.7462 |
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 | -0.687 | 4.2427 | View | CSV | PDB |
| 4.5 | -0.7542 | 4.1501 | View | CSV | PDB |
| 5.0 | -0.8338 | 4.0147 | View | CSV | PDB |
| 5.5 | -0.9108 | 3.836 | View | CSV | PDB |
| 6.0 | -0.9705 | 3.6319 | View | CSV | PDB |
| 6.5 | -1.0054 | 3.4245 | View | CSV | PDB |
| 7.0 | -1.0188 | 3.2356 | View | CSV | PDB |
| 7.5 | -1.0189 | 3.0859 | View | CSV | PDB |
| 8.0 | -1.0109 | 2.9802 | View | CSV | PDB |
| 8.5 | -0.9948 | 2.9091 | View | CSV | PDB |
| 9.0 | -0.9696 | 2.8659 | 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