| Chain sequence(s) | MSARTPLPTVNERDTENHTSVDGYTETHIPPAKSSSRQNLPRCRNSITSATDEQPHIGNYRLQKTIGKGNFAKVKLARHVLTGREVAVKIIDKTQLNPTSLQKLFREVRIMKILNHPNIVKLFEVIETEKTLYLVMEYASGGEVFDYLVAHGRMKEKEARAKFRQIVSAVQYCHQKCIVHRDLKAENLLLDADMNIKIADFGFSNEFTVGNKLDTFCGSPPYAAPELFQGKKYDGPEVDVWSLGVILYTLVSGSLPFDGQNLKELRERVLRGKYRIPFYMSTDCENLLKKLLVLNPIKRGSLEQIMKDRWMNVGHEEEELKPYSEPELDLSDAKRIDIMVTMGFARDEINDALVSQKYDEVMATYILLGRKPPEFEGGESLSSGSLCQRSRPSSDLNNSTLQSPAHLKVQRSISANQKQRRFSDHAGPSIPPAVSYTKRPQANSVESEQKEEWGKDTARRLGSTTVGSKSEVTASPLVGPDRKKSTASPSNNVYSGGSMARRNTYVCERSTDRYAALQNGRDSSLTEMSASSMSSAGSTVASAGPSARPRHQKSMSTSGHPIKVTLPTIKDGSEAYRPGAAQRVPAASPSAHSISASTPDRTRFPRGSSSRSTFHGEQLRERRSAAYNGPPASPSHETGAFAHARRGTSTGIISKITSKFVRRDPSEGEASGRADTARGSSGDPKERDKDEGKEAKPRSLRFTWSMKTTSSMDPNDMLREIRKVLDANTCDYEQKERFLLFCVHGDARQDSLVQWEMEVCKLPRLSLNGVRFKRISGTSIAFKNIASKIANELKL 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] (00:00:01)
[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 partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:06)
[INFO] FoldX: Starting FoldX energy minimization (00:00:06)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:18:19)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/7811ad3ea1cbd7/tmp/folded.pdb (00:18:19)
[INFO] Main: Simulation completed successfully. (00:32:51)
|
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 | 0.9644 | |
| 2 | S | A | -0.1085 | |
| 3 | A | A | -0.7088 | |
| 4 | R | A | -1.9529 | |
| 5 | T | A | -0.7374 | |
| 6 | P | A | 0.0147 | |
| 7 | L | A | 1.2755 | |
| 8 | P | A | 0.7496 | |
| 9 | T | A | 0.6703 | |
| 10 | V | A | 0.6672 | |
| 11 | N | A | -1.6992 | |
| 12 | E | A | -3.2979 | |
| 13 | R | A | -3.8813 | |
| 14 | D | A | -3.4737 | |
| 15 | T | A | -2.5144 | |
| 16 | E | A | -3.0373 | |
| 17 | N | A | -2.6840 | |
| 18 | H | A | -2.1139 | |
| 19 | T | A | -0.6219 | |
| 20 | S | A | 0.0106 | |
| 21 | V | A | 0.7054 | |
| 22 | D | A | -0.9056 | |
| 23 | G | A | -0.3631 | |
| 24 | Y | A | 0.2693 | |
| 25 | T | A | -0.5359 | |
| 26 | E | A | -1.8238 | |
| 27 | T | A | -1.1140 | |
| 28 | H | A | -0.5044 | |
| 29 | I | A | 1.3576 | |
| 30 | P | A | 0.3656 | |
| 31 | P | A | -0.2800 | |
| 32 | A | A | -0.9683 | |
| 33 | K | A | -1.8748 | |
| 34 | S | A | -1.2139 | |
| 35 | S | A | -1.1623 | |
| 36 | S | A | -1.8238 | |
| 37 | R | A | -2.8514 | |
| 38 | Q | A | -2.4428 | |
| 39 | N | A | -1.8096 | |
| 40 | L | A | 0.1624 | |
| 41 | P | A | -0.8767 | |
| 42 | R | A | -2.0789 | |
| 43 | C | A | -1.3270 | |
| 44 | R | A | -2.4700 | |
| 45 | N | A | -1.7346 | |
| 46 | S | A | -0.3273 | |
| 47 | I | A | 1.2206 | |
| 48 | T | A | 0.5748 | |
| 49 | S | A | 0.0899 | |
| 50 | A | A | -0.3815 | |
| 51 | T | A | -1.3066 | |
| 52 | D | A | -2.3962 | |
| 53 | E | A | -2.8916 | |
| 54 | Q | A | -2.6184 | |
| 55 | P | A | -1.7899 | |
| 56 | H | A | -1.7139 | |
| 57 | I | A | -0.5558 | |
| 58 | G | A | -0.7568 | |
| 59 | N | A | -0.5824 | |
| 60 | Y | A | 0.0000 | |
| 61 | R | A | -2.1324 | |
| 62 | L | A | 0.0000 | |
| 63 | Q | A | -2.2702 | |
| 64 | K | A | -2.0172 | |
| 65 | T | A | -1.2406 | |
| 66 | I | A | -0.6849 | |
| 67 | G | A | -1.0597 | |
| 68 | K | A | -1.8246 | |
| 69 | G | A | -1.4881 | |
| 70 | N | A | -1.5069 | |
| 71 | F | A | -0.4844 | |
| 72 | A | A | -0.8342 | |
| 73 | K | A | -1.1999 | |
| 74 | V | A | -0.5944 | |
| 75 | K | A | -0.9632 | |
| 76 | L | A | -0.9931 | |
| 77 | A | A | 0.0000 | |
| 78 | R | A | -1.6569 | |
| 79 | H | A | 0.0000 | |
| 80 | V | A | 0.5909 | |
| 81 | L | A | 0.8825 | |
| 82 | T | A | 0.1445 | |
| 83 | G | A | -0.2332 | |
| 84 | R | A | 0.0000 | |
| 85 | E | A | -1.1407 | |
| 86 | V | A | 0.0000 | |
| 87 | A | A | 0.0000 | |
| 88 | V | A | 0.0000 | |
| 89 | K | A | 0.0000 | |
| 90 | I | A | 0.0305 | |
| 91 | I | A | 0.0000 | |
| 92 | D | A | -1.4282 | |
| 93 | K | A | -1.8121 | |
| 94 | T | A | -1.6767 | |
| 95 | Q | A | -1.8152 | |
| 96 | L | A | -1.2882 | |
| 97 | N | A | -1.7535 | |
| 98 | P | A | -1.3274 | |
| 99 | T | A | -1.0824 | |
| 100 | S | A | -1.0133 | |
| 101 | L | A | -0.9217 | |
| 102 | Q | A | -1.4091 | |
| 103 | K | A | -0.9870 | |
| 104 | L | A | 0.0000 | |
| 105 | F | A | 0.2669 | |
| 106 | R | A | -0.7382 | |
| 107 | E | A | 0.0000 | |
| 108 | V | A | -0.0815 | |
| 109 | R | A | -0.7331 | |
| 110 | I | A | 0.0000 | |
| 111 | M | A | 0.0000 | |
| 112 | K | A | -0.7929 | |
| 113 | I | A | 0.1505 | |
| 114 | L | A | 0.0000 | |
| 115 | N | A | -0.3482 | |
| 116 | H | A | 0.0000 | |
| 117 | P | A | -0.4667 | |
| 118 | N | A | 0.0000 | |
| 119 | I | A | 0.0000 | |
| 120 | V | A | 0.0000 | |
| 121 | K | A | -0.3272 | |
| 122 | L | A | 0.0000 | |
| 123 | F | A | 0.0000 | |
| 124 | E | A | 0.0000 | |
| 125 | V | A | -0.2156 | |
| 126 | I | A | -0.2137 | |
| 127 | E | A | -1.2827 | |
| 128 | T | A | -1.9215 | |
| 129 | E | A | -2.9788 | |
| 130 | K | A | -3.1346 | |
| 131 | T | A | -1.8573 | |
| 132 | L | A | 0.0000 | |
| 133 | Y | A | 0.0919 | |
| 134 | L | A | 0.0000 | |
| 135 | V | A | 0.0000 | |
| 136 | M | A | 0.0000 | |
| 137 | E | A | 0.0000 | |
| 138 | Y | A | 0.0996 | |
| 139 | A | A | -0.2480 | |
| 140 | S | A | -0.5930 | |
| 141 | G | A | -0.8098 | |
| 142 | G | A | -0.1315 | |
| 143 | E | A | 0.0000 | |
| 144 | V | A | 0.0000 | |
| 145 | F | A | 0.0000 | |
| 146 | D | A | -0.2807 | |
| 147 | Y | A | -0.1586 | |
| 148 | L | A | 0.0000 | |
| 149 | V | A | -0.5512 | |
| 150 | A | A | -0.4235 | |
| 151 | H | A | -0.9265 | |
| 152 | G | A | -1.1138 | |
| 153 | R | A | -1.4744 | |
| 154 | M | A | 0.0000 | |
| 155 | K | A | -2.5889 | |
| 156 | E | A | -1.9813 | |
| 157 | K | A | -2.4590 | |
| 158 | E | A | -1.7679 | |
| 159 | A | A | 0.0000 | |
| 160 | R | A | 0.0000 | |
| 161 | A | A | -0.8469 | |
| 162 | K | A | -0.6766 | |
| 163 | F | A | 0.0000 | |
| 164 | R | A | -0.7020 | |
| 165 | Q | A | -0.4756 | |
| 166 | I | A | 0.0000 | |
| 167 | V | A | 0.0000 | |
| 168 | S | A | -0.5593 | |
| 169 | A | A | 0.0000 | |
| 170 | V | A | 0.0000 | |
| 171 | Q | A | 0.0000 | |
| 172 | Y | A | 0.0000 | |
| 173 | C | A | 0.0000 | |
| 174 | H | A | -1.0617 | |
| 175 | Q | A | -1.4464 | |
| 176 | K | A | -1.1215 | |
| 177 | C | A | -0.5408 | |
| 178 | I | A | 0.0000 | |
| 179 | V | A | 0.0000 | |
| 180 | H | A | 0.0000 | |
| 181 | R | A | 0.0000 | |
| 182 | D | A | 0.0000 | |
| 183 | L | A | 0.0000 | |
| 184 | K | A | -0.3080 | |
| 185 | A | A | 0.0000 | |
| 186 | E | A | -0.4260 | |
| 187 | N | A | 0.0000 | |
| 188 | L | A | 0.0000 | |
| 189 | L | A | 0.1141 | |
| 190 | L | A | 0.0000 | |
| 191 | D | A | -0.8427 | |
| 192 | A | A | -1.2915 | |
| 193 | D | A | -2.0999 | |
| 194 | M | A | -0.8985 | |
| 195 | N | A | -0.9194 | |
| 196 | I | A | 0.0000 | |
| 197 | K | A | 0.0000 | |
| 198 | I | A | 0.0000 | |
| 199 | A | A | 0.0000 | |
| 200 | D | A | -0.9348 | |
| 201 | F | A | 0.0000 | |
| 202 | G | A | -0.1061 | |
| 203 | F | A | 0.4269 | |
| 204 | S | A | 0.0000 | |
| 205 | N | A | -0.5166 | |
| 206 | E | A | -0.9935 | |
| 207 | F | A | -0.7143 | |
| 208 | T | A | -0.1945 | |
| 209 | V | A | 0.7570 | |
| 210 | G | A | -0.7678 | |
| 211 | N | A | -2.2361 | |
| 212 | K | A | -3.3655 | |
| 213 | L | A | -2.8358 | |
| 214 | D | A | -3.4405 | |
| 215 | T | A | -1.6539 | |
| 216 | F | A | -0.9038 | |
| 217 | C | A | 0.3779 | |
| 218 | G | A | 0.1671 | |
| 219 | S | A | -0.1117 | |
| 220 | P | A | -0.2136 | |
| 221 | P | A | -0.6238 | |
| 222 | Y | A | 0.0000 | |
| 223 | A | A | 0.0000 | |
| 224 | A | A | 0.0000 | |
| 225 | P | A | 0.0000 | |
| 226 | E | A | 0.0000 | |
| 227 | L | A | 0.0000 | |
| 228 | F | A | 0.0000 | |
| 229 | Q | A | -1.9112 | |
| 230 | G | A | -2.4353 | |
| 231 | K | A | -3.5592 | |
| 232 | K | A | -4.2026 | |
| 233 | Y | A | 0.0000 | |
| 234 | D | A | -2.0433 | |
| 235 | G | A | 0.0000 | |
| 236 | P | A | -0.5467 | |
| 237 | E | A | -0.4464 | |
| 238 | V | A | 0.0000 | |
| 239 | D | A | 0.0000 | |
| 240 | V | A | 0.0000 | |
| 241 | W | A | 0.0000 | |
| 242 | S | A | 0.0000 | |
| 243 | L | A | 0.0000 | |
| 244 | G | A | 0.0000 | |
| 245 | V | A | 0.0000 | |
| 246 | I | A | 0.0000 | |
| 247 | L | A | 0.0000 | |
| 248 | Y | A | 0.0000 | |
| 249 | T | A | 0.0000 | |
| 250 | L | A | 0.0000 | |
| 251 | V | A | 0.0000 | |
| 252 | S | A | -0.6287 | |
| 253 | G | A | -0.5566 | |
| 254 | S | A | -0.4304 | |
| 255 | L | A | -0.5408 | |
| 256 | P | A | -1.0526 | |
| 257 | F | A | 0.0000 | |
| 258 | D | A | -2.5807 | |
| 259 | G | A | -2.4872 | |
| 260 | Q | A | -2.2739 | |
| 261 | N | A | -2.1583 | |
| 262 | L | A | -1.2207 | |
| 263 | K | A | -2.6144 | |
| 264 | E | A | -2.7315 | |
| 265 | L | A | 0.0000 | |
| 266 | R | A | -3.1022 | |
| 267 | E | A | -3.2204 | |
| 268 | R | A | -3.4250 | |
| 269 | V | A | 0.0000 | |
| 270 | L | A | -1.8444 | |
| 271 | R | A | -2.9164 | |
| 272 | G | A | -1.8730 | |
| 273 | K | A | -2.5896 | |
| 274 | Y | A | -1.8782 | |
| 275 | R | A | -1.5034 | |
| 276 | I | A | 0.1950 | |
| 277 | P | A | 0.0000 | |
| 278 | F | A | 2.1640 | |
| 279 | Y | A | 1.3578 | |
| 280 | M | A | 0.0000 | |
| 281 | S | A | 0.0779 | |
| 282 | T | A | -0.2577 | |
| 283 | D | A | -1.2837 | |
| 284 | C | A | 0.0000 | |
| 285 | E | A | -1.2955 | |
| 286 | N | A | -2.2071 | |
| 287 | L | A | 0.0000 | |
| 288 | L | A | 0.0000 | |
| 289 | K | A | -2.4095 | |
| 290 | K | A | -2.3181 | |
| 291 | L | A | 0.0000 | |
| 292 | L | A | 0.0000 | |
| 293 | V | A | -0.4634 | |
| 294 | L | A | -0.1391 | |
| 295 | N | A | -0.2684 | |
| 296 | P | A | -0.0034 | |
| 297 | I | A | 0.8806 | |
| 298 | K | A | -1.0155 | |
| 299 | R | A | 0.0000 | |
| 300 | G | A | -1.3023 | |
| 301 | S | A | -1.1995 | |
| 302 | L | A | 0.0000 | |
| 303 | E | A | -2.6308 | |
| 304 | Q | A | -2.5464 | |
| 305 | I | A | 0.0000 | |
| 306 | M | A | 0.0000 | |
| 307 | K | A | -3.4538 | |
| 308 | D | A | 0.0000 | |
| 309 | R | A | -2.6371 | |
| 310 | W | A | 0.0000 | |
| 311 | M | A | 0.0000 | |
| 312 | N | A | 0.0000 | |
| 313 | V | A | -0.9714 | |
| 314 | G | A | -1.6773 | |
| 315 | H | A | -2.8815 | |
| 316 | E | A | -3.9590 | |
| 317 | E | A | -4.1138 | |
| 318 | E | A | -4.3938 | |
| 319 | E | A | -4.6119 | |
| 320 | L | A | -3.0291 | |
| 321 | K | A | -2.8961 | |
| 322 | P | A | -1.2860 | |
| 323 | Y | A | -0.5874 | |
| 324 | S | A | -0.8873 | |
| 325 | E | A | -1.1923 | |
| 326 | P | A | -1.4134 | |
| 327 | E | A | -1.9181 | |
| 328 | L | A | -0.6057 | |
| 329 | D | A | -1.1516 | |
| 330 | L | A | -0.2859 | |
| 331 | S | A | -0.6991 | |
| 332 | D | A | -1.5545 | |
| 333 | A | A | -1.3841 | |
| 334 | K | A | -2.2656 | |
| 335 | R | A | -1.3535 | |
| 336 | I | A | -1.4020 | |
| 337 | D | A | -1.9242 | |
| 338 | I | A | -0.3957 | |
| 339 | M | A | 0.0000 | |
| 340 | V | A | -0.1518 | |
| 341 | T | A | 0.1985 | |
| 342 | M | A | 0.5284 | |
| 343 | G | A | -0.1971 | |
| 344 | F | A | -0.6037 | |
| 345 | A | A | -1.8258 | |
| 346 | R | A | -3.5965 | |
| 347 | D | A | -4.0884 | |
| 348 | E | A | -3.2868 | |
| 349 | I | A | 0.0000 | |
| 350 | N | A | -3.1588 | |
| 351 | D | A | -3.3008 | |
| 352 | A | A | 0.0000 | |
| 353 | L | A | 0.0000 | |
| 354 | V | A | 0.1709 | |
| 355 | S | A | -1.2941 | |
| 356 | Q | A | -1.5283 | |
| 357 | K | A | -2.3129 | |
| 358 | Y | A | 0.0000 | |
| 359 | D | A | -1.3952 | |
| 360 | E | A | -1.4078 | |
| 361 | V | A | 0.0000 | |
| 362 | M | A | 0.0000 | |
| 363 | A | A | 0.0000 | |
| 364 | T | A | 0.0000 | |
| 365 | Y | A | 0.0000 | |
| 366 | I | A | -0.3487 | |
| 367 | L | A | 0.0000 | |
| 368 | L | A | -0.7297 | |
| 369 | G | A | -1.6316 | |
| 370 | R | A | -2.0635 | |
| 371 | K | A | -2.6342 | |
| 372 | P | A | -1.6034 | |
| 373 | P | A | -1.4394 | |
| 374 | E | A | -1.7280 | |
| 375 | F | A | -0.0918 | |
| 376 | E | A | -1.9392 | |
| 377 | G | A | -1.7557 | |
| 378 | G | A | -1.4558 | |
| 379 | E | A | -2.0884 | |
| 380 | S | A | -0.6328 | |
| 381 | L | A | 0.6346 | |
| 382 | S | A | -0.0523 | |
| 383 | S | A | -0.0054 | |
| 384 | G | A | -0.2201 | |
| 385 | S | A | 0.3678 | |
| 386 | L | A | 1.3954 | |
| 387 | C | A | 0.3097 | |
| 388 | Q | A | -1.5272 | |
| 389 | R | A | -2.8063 | |
| 390 | S | A | -2.3150 | |
| 391 | R | A | -2.5084 | |
| 392 | P | A | -1.5552 | |
| 393 | S | A | -1.2477 | |
| 394 | S | A | -1.0560 | |
| 395 | D | A | -1.4887 | |
| 396 | L | A | -0.3134 | |
| 397 | N | A | -1.4249 | |
| 398 | N | A | -1.6812 | |
| 399 | S | A | -0.9266 | |
| 400 | T | A | -0.0042 | |
| 401 | L | A | 0.7947 | |
| 402 | Q | A | -0.5622 | |
| 403 | S | A | -0.6002 | |
| 404 | P | A | -0.7957 | |
| 405 | A | A | -0.2627 | |
| 406 | H | A | -0.5419 | |
| 407 | L | A | 0.4229 | |
| 408 | K | A | -0.8090 | |
| 409 | V | A | 0.2749 | |
| 410 | Q | A | -1.3854 | |
| 411 | R | A | -1.8926 | |
| 412 | S | A | -0.3082 | |
| 413 | I | A | 1.1667 | |
| 414 | S | A | 0.4330 | |
| 415 | A | A | -0.5040 | |
| 416 | N | A | -2.0325 | |
| 417 | Q | A | -2.8846 | |
| 418 | K | A | -3.6077 | |
| 419 | Q | A | -3.6931 | |
| 420 | R | A | -3.2483 | |
| 421 | R | A | -2.1181 | |
| 422 | F | A | 0.1420 | |
| 423 | S | A | -0.8960 | |
| 424 | D | A | -1.9335 | |
| 425 | H | A | -1.9546 | |
| 426 | A | A | -1.0411 | |
| 427 | G | A | -0.7944 | |
| 428 | P | A | -0.1644 | |
| 429 | S | A | 0.4861 | |
| 430 | I | A | 1.6889 | |
| 431 | P | A | 0.5317 | |
| 432 | P | A | 0.4196 | |
| 433 | A | A | 0.8599 | |
| 434 | V | A | 1.9338 | |
| 435 | S | A | 1.2693 | |
| 436 | Y | A | 1.1950 | |
| 437 | T | A | -0.6849 | |
| 438 | K | A | -2.3866 | |
| 439 | R | A | -3.1050 | |
| 440 | P | A | -2.1819 | |
| 441 | Q | A | -2.0401 | |
| 442 | A | A | -1.5373 | |
| 443 | N | A | -1.1934 | |
| 444 | S | A | -0.4692 | |
| 445 | V | A | 0.4368 | |
| 446 | E | A | -1.5053 | |
| 447 | S | A | -1.9897 | |
| 448 | E | A | -3.2425 | |
| 449 | Q | A | -3.4271 | |
| 450 | K | A | -3.9731 | |
| 451 | E | A | -3.6123 | |
| 452 | E | A | -2.6997 | |
| 453 | W | A | -0.6930 | |
| 454 | G | A | -1.3524 | |
| 455 | K | A | -2.5856 | |
| 456 | D | A | -2.7683 | |
| 457 | T | A | -1.8422 | |
| 458 | A | A | -1.6897 | |
| 459 | R | A | -2.5342 | |
| 460 | R | A | -2.2178 | |
| 461 | L | A | -0.0126 | |
| 462 | G | A | -0.0896 | |
| 463 | S | A | -0.1604 | |
| 464 | T | A | 0.0092 | |
| 465 | T | A | 0.6036 | |
| 466 | V | A | 1.2820 | |
| 467 | G | A | -0.0922 | |
| 468 | S | A | -1.0222 | |
| 469 | K | A | -2.2086 | |
| 470 | S | A | -1.6409 | |
| 471 | E | A | -1.3549 | |
| 472 | V | A | 0.7426 | |
| 473 | T | A | 0.3907 | |
| 474 | A | A | 0.2202 | |
| 475 | S | A | -0.0310 | |
| 476 | P | A | 0.7396 | |
| 477 | L | A | 2.2380 | |
| 478 | V | A | 2.2696 | |
| 479 | G | A | 0.2473 | |
| 480 | P | A | -1.3252 | |
| 481 | D | A | -3.3804 | |
| 482 | R | A | -4.0413 | |
| 483 | K | A | -3.8966 | |
| 484 | K | A | -3.1103 | |
| 485 | S | A | -1.5634 | |
| 486 | T | A | -0.5296 | |
| 487 | A | A | -0.1783 | |
| 488 | S | A | -0.3607 | |
| 489 | P | A | -0.7255 | |
| 490 | S | A | -1.1993 | |
| 491 | N | A | -1.6794 | |
| 492 | N | A | -0.6645 | |
| 493 | V | A | 1.4061 | |
| 494 | Y | A | 1.7602 | |
| 495 | S | A | 0.4707 | |
| 496 | G | A | -0.3068 | |
| 497 | G | A | -0.6063 | |
| 498 | S | A | -0.0024 | |
| 499 | M | A | 0.5028 | |
| 500 | A | A | -0.7610 | |
| 501 | R | A | -2.7935 | |
| 502 | R | A | -3.3709 | |
| 503 | N | A | -2.3174 | |
| 504 | T | A | -0.0565 | |
| 505 | Y | A | 2.0331 | |
| 506 | V | A | 2.3102 | |
| 507 | C | A | 0.6047 | |
| 508 | E | A | -1.9911 | |
| 509 | R | A | -2.9246 | |
| 510 | S | A | -2.2999 | |
| 511 | T | A | -2.1527 | |
| 512 | D | A | -2.6896 | |
| 513 | R | A | -2.0990 | |
| 514 | Y | A | 0.2097 | |
| 515 | A | A | 0.4510 | |
| 516 | A | A | 0.8189 | |
| 517 | L | A | 0.8882 | |
| 518 | Q | A | -1.1418 | |
| 519 | N | A | -2.1118 | |
| 520 | G | A | -2.5953 | |
| 521 | R | A | -3.3055 | |
| 522 | D | A | -2.9862 | |
| 523 | S | A | -1.2926 | |
| 524 | S | A | -0.0016 | |
| 525 | L | A | 0.9374 | |
| 526 | T | A | 0.1156 | |
| 527 | E | A | -1.0116 | |
| 528 | M | A | 0.0486 | |
| 529 | S | A | -0.1197 | |
| 530 | A | A | -0.1546 | |
| 531 | S | A | -0.1248 | |
| 532 | S | A | 0.1536 | |
| 533 | M | A | 0.7550 | |
| 534 | S | A | 0.1916 | |
| 535 | S | A | -0.1520 | |
| 536 | A | A | -0.2701 | |
| 537 | G | A | -0.6162 | |
| 538 | S | A | -0.1042 | |
| 539 | T | A | 0.7020 | |
| 540 | V | A | 1.6730 | |
| 541 | A | A | 0.8165 | |
| 542 | S | A | 0.0973 | |
| 543 | A | A | -0.3181 | |
| 544 | G | A | -0.6516 | |
| 545 | P | A | -0.5548 | |
| 546 | S | A | -0.7592 | |
| 547 | A | A | -1.0395 | |
| 548 | R | A | -2.5483 | |
| 549 | P | A | -2.3193 | |
| 550 | R | A | -3.1676 | |
| 551 | H | A | -3.0422 | |
| 552 | Q | A | -2.9481 | |
| 553 | K | A | -2.3461 | |
| 554 | S | A | -0.9146 | |
| 555 | M | A | 0.4474 | |
| 556 | S | A | 0.1673 | |
| 557 | T | A | -0.1703 | |
| 558 | S | A | -0.7240 | |
| 559 | G | A | -0.8505 | |
| 560 | H | A | -1.0633 | |
| 561 | P | A | -0.0676 | |
| 562 | I | A | 1.2297 | |
| 563 | K | A | -0.1073 | |
| 564 | V | A | 1.5804 | |
| 565 | T | A | 0.8938 | |
| 566 | L | A | 1.8780 | |
| 567 | P | A | 1.0569 | |
| 568 | T | A | 0.5179 | |
| 569 | I | A | 0.7394 | |
| 570 | K | A | -1.8104 | |
| 571 | D | A | -2.6045 | |
| 572 | G | A | -2.0818 | |
| 573 | S | A | -1.8847 | |
| 574 | E | A | -2.1181 | |
| 575 | A | A | -0.7948 | |
| 576 | Y | A | -0.1115 | |
| 577 | R | A | -1.6183 | |
| 578 | P | A | -1.0129 | |
| 579 | G | A | -0.8236 | |
| 580 | A | A | -0.4437 | |
| 581 | A | A | -1.0462 | |
| 582 | Q | A | -1.7066 | |
| 583 | R | A | -1.6158 | |
| 584 | V | A | 0.5396 | |
| 585 | P | A | 0.3430 | |
| 586 | A | A | 0.3237 | |
| 587 | A | A | -0.1330 | |
| 588 | S | A | -0.3316 | |
| 589 | P | A | -0.4360 | |
| 590 | S | A | -0.5633 | |
| 591 | A | A | -0.6391 | |
| 592 | H | A | -0.7211 | |
| 593 | S | A | 0.2493 | |
| 594 | I | A | 1.6287 | |
| 595 | S | A | 0.6860 | |
| 596 | A | A | 0.2580 | |
| 597 | S | A | -0.3213 | |
| 598 | T | A | -0.7617 | |
| 599 | P | A | -1.5766 | |
| 600 | D | A | -3.0092 | |
| 601 | R | A | -3.0191 | |
| 602 | T | A | -1.8642 | |
| 603 | R | A | -1.8540 | |
| 604 | F | A | 0.1963 | |
| 605 | P | A | -0.8535 | |
| 606 | R | A | -2.0055 | |
| 607 | G | A | -1.3601 | |
| 608 | S | A | -1.3075 | |
| 609 | S | A | -1.3296 | |
| 610 | S | A | -1.6123 | |
| 611 | R | A | -1.8460 | |
| 612 | S | A | -0.7568 | |
| 613 | T | A | 0.0092 | |
| 614 | F | A | 0.7876 | |
| 615 | H | A | -1.0283 | |
| 616 | G | A | -1.7348 | |
| 617 | E | A | -2.4915 | |
| 618 | Q | A | -2.3023 | |
| 619 | L | A | -1.1783 | |
| 620 | R | A | -3.2194 | |
| 621 | E | A | -3.7800 | |
| 622 | R | A | -3.9417 | |
| 623 | R | A | -3.4172 | |
| 624 | S | A | -1.7322 | |
| 625 | A | A | -0.3892 | |
| 626 | A | A | 0.2337 | |
| 627 | Y | A | 0.6481 | |
| 628 | N | A | -0.9073 | |
| 629 | G | A | -0.9837 | |
| 630 | P | A | -0.8566 | |
| 631 | P | A | -0.4955 | |
| 632 | A | A | -0.2648 | |
| 633 | S | A | -0.4003 | |
| 634 | P | A | -0.6405 | |
| 635 | S | A | -1.2368 | |
| 636 | H | A | -2.1866 | |
| 637 | E | A | -2.5483 | |
| 638 | T | A | -1.3760 | |
| 639 | G | A | -0.4076 | |
| 640 | A | A | 0.7019 | |
| 641 | F | A | 1.6998 | |
| 642 | A | A | 0.6627 | |
| 643 | H | A | -0.9719 | |
| 644 | A | A | -1.7940 | |
| 645 | R | A | -3.0408 | |
| 646 | R | A | -2.9952 | |
| 647 | G | A | -2.0111 | |
| 648 | T | A | -0.8381 | |
| 649 | S | A | -0.2862 | |
| 650 | T | A | -0.0224 | |
| 651 | G | A | 0.8052 | |
| 652 | I | A | 2.6058 | |
| 653 | I | A | 2.5681 | |
| 654 | S | A | 1.0449 | |
| 655 | K | A | -0.0795 | |
| 656 | I | A | 0.9427 | |
| 657 | T | A | 0.0176 | |
| 658 | S | A | -0.3985 | |
| 659 | K | A | -0.5821 | |
| 660 | F | A | 1.4633 | |
| 661 | V | A | 1.0112 | |
| 662 | R | A | -2.1591 | |
| 663 | R | A | -3.3861 | |
| 664 | D | A | -3.2428 | |
| 665 | P | A | -2.0329 | |
| 666 | S | A | -1.7291 | |
| 667 | E | A | -2.6080 | |
| 668 | G | A | -2.2421 | |
| 669 | E | A | -2.4733 | |
| 670 | A | A | -1.1285 | |
| 671 | S | A | -1.1899 | |
| 672 | G | A | -1.4271 | |
| 673 | R | A | -2.4586 | |
| 674 | A | A | -1.9826 | |
| 675 | D | A | -2.1738 | |
| 676 | T | A | -1.4013 | |
| 677 | A | A | -1.3465 | |
| 678 | R | A | -2.1298 | |
| 679 | G | A | -1.5064 | |
| 680 | S | A | -1.2623 | |
| 681 | S | A | -1.2416 | |
| 682 | G | A | -1.7369 | |
| 683 | D | A | -2.8395 | |
| 684 | P | A | -2.8040 | |
| 685 | K | A | -3.9119 | |
| 686 | E | A | -4.5295 | |
| 687 | R | A | -4.7119 | |
| 688 | D | A | -4.9639 | |
| 689 | K | A | -4.9777 | |
| 690 | D | A | -4.7061 | |
| 691 | E | A | -4.4321 | |
| 692 | G | A | -3.8195 | |
| 693 | K | A | -4.1403 | |
| 694 | E | A | -3.5555 | |
| 695 | A | A | -2.7147 | |
| 696 | K | A | -3.1734 | |
| 697 | P | A | 0.0000 | |
| 698 | R | A | -2.7034 | |
| 699 | S | A | -1.8702 | |
| 700 | L | A | -1.2962 | |
| 701 | R | A | -2.1067 | |
| 702 | F | A | -0.5168 | |
| 703 | T | A | -0.1222 | |
| 704 | W | A | 0.0801 | |
| 705 | S | A | -0.0440 | |
| 706 | M | A | 0.2676 | |
| 707 | K | A | -1.8151 | |
| 708 | T | A | 0.0000 | |
| 709 | T | A | 0.0000 | |
| 710 | S | A | 0.0000 | |
| 711 | S | A | -0.1767 | |
| 712 | M | A | -0.6987 | |
| 713 | D | A | -1.9428 | |
| 714 | P | A | 0.0000 | |
| 715 | N | A | -2.3787 | |
| 716 | D | A | -2.7882 | |
| 717 | M | A | 0.0000 | |
| 718 | L | A | 0.0000 | |
| 719 | R | A | -3.4239 | |
| 720 | E | A | 0.0000 | |
| 721 | I | A | 0.0000 | |
| 722 | R | A | -3.4951 | |
| 723 | K | A | -3.2800 | |
| 724 | V | A | 0.0000 | |
| 725 | L | A | 0.0000 | |
| 726 | D | A | -2.9578 | |
| 727 | A | A | -1.5571 | |
| 728 | N | A | 0.0000 | |
| 729 | T | A | -1.1256 | |
| 730 | C | A | 0.0000 | |
| 731 | D | A | -2.4378 | |
| 732 | Y | A | -2.0537 | |
| 733 | E | A | -2.8700 | |
| 734 | Q | A | -2.8385 | |
| 735 | K | A | -2.9810 | |
| 736 | E | A | -3.0778 | |
| 737 | R | A | -2.4729 | |
| 738 | F | A | 0.0000 | |
| 739 | L | A | -1.7842 | |
| 740 | L | A | 0.0000 | |
| 741 | F | A | -1.1839 | |
| 742 | C | A | 0.0000 | |
| 743 | V | A | -0.6593 | |
| 744 | H | A | -0.7101 | |
| 745 | G | A | -1.3634 | |
| 746 | D | A | -1.7280 | |
| 747 | A | A | -2.0293 | |
| 748 | R | A | -3.0691 | |
| 749 | Q | A | -3.2508 | |
| 750 | D | A | -2.9524 | |
| 751 | S | A | -1.8376 | |
| 752 | L | A | -1.0589 | |
| 753 | V | A | 0.0000 | |
| 754 | Q | A | -0.6304 | |
| 755 | W | A | 0.0000 | |
| 756 | E | A | -0.5739 | |
| 757 | M | A | 0.0000 | |
| 758 | E | A | 0.0000 | |
| 759 | V | A | 0.0000 | |
| 760 | C | A | 0.0000 | |
| 761 | K | A | -2.0265 | |
| 762 | L | A | 0.0000 | |
| 763 | P | A | -1.6236 | |
| 764 | R | A | -1.7454 | |
| 765 | L | A | -0.4330 | |
| 766 | S | A | -0.5241 | |
| 767 | L | A | -0.3057 | |
| 768 | N | A | -0.6167 | |
| 769 | G | A | 0.0000 | |
| 770 | V | A | 0.0000 | |
| 771 | R | A | -0.3344 | |
| 772 | F | A | -0.0879 | |
| 773 | K | A | -0.4542 | |
| 774 | R | A | -0.7098 | |
| 775 | I | A | 0.0000 | |
| 776 | S | A | -0.8366 | |
| 777 | G | A | -0.7796 | |
| 778 | T | A | -0.4108 | |
| 779 | S | A | 0.0000 | |
| 780 | I | A | -0.0579 | |
| 781 | A | A | -0.7414 | |
| 782 | F | A | 0.0000 | |
| 783 | K | A | -0.9900 | |
| 784 | N | A | -1.6327 | |
| 785 | I | A | 0.0000 | |
| 786 | A | A | 0.0000 | |
| 787 | S | A | -1.6835 | |
| 788 | K | A | -2.3544 | |
| 789 | I | A | 0.0000 | |
| 790 | A | A | 0.0000 | |
| 791 | N | A | -2.9119 | |
| 792 | E | A | -2.7287 | |
| 793 | L | A | 0.0000 | |
| 794 | K | A | -2.2335 | |
| 795 | L | A | -1.0418 |
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 | -0.959 | 4.3717 | View | CSV | PDB |
| 4.5 | -1.0275 | 4.375 | View | CSV | PDB |
| 5.0 | -1.1092 | 4.3846 | View | CSV | PDB |
| 5.5 | -1.1867 | 4.4087 | View | CSV | PDB |
| 6.0 | -1.2428 | 4.4538 | View | CSV | PDB |
| 6.5 | -1.2678 | 4.5092 | View | CSV | PDB |
| 7.0 | -1.2645 | 4.5523 | View | CSV | PDB |
| 7.5 | -1.2434 | 4.5745 | View | CSV | PDB |
| 8.0 | -1.2126 | 4.5832 | View | CSV | PDB |
| 8.5 | -1.1738 | 4.5861 | View | CSV | PDB |
| 9.0 | -1.1257 | 4.5871 | 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