| Chain sequence(s) | MDLHQSPTARLLQKWCSHESPFGCRRHYNSRKKLKLIRVIGLVMGLVAVSTVPFSISAFTETDSQSNRGEASDMSGPRVAQGHRQRTLLDLNDKIRDYTPQPPASQEDQAENSTEHTQGDYPKDIFSLEERRKGAIILHVIGMIYMFIALAIVCDEFFVPSLTVITEKLGISDDVAGATFMAAGGSAPELFTSLIGVFIAHSNVGIGTIVGSAVFNILFVIGMCALFSREILNLTWWPLFRDVSFYIVDLLMLITFFLDNVIMWWESLLLLTAYFAYVVFMKFNVQVERWVKQMISRNNVIKVTVPEAQAKSPTAGDKDGPTLPSKPRLQRGGSSASLHNSLMRNSIFQLMIHTLDPLAEELGSYGKLKYYDTMTEEGRFREKASILHKIAKKKCQVDENERQNGAANHVEKIELPNSTSTEVEMTPSSEASEPVQNGNLSHNIEAADAPKATETAEEEDDQPLSLSWPTNTRKQATFLIVFPIVFPLWITLPDVRKPASRKFFPITFFGSITWIAVFSYLMVWWAHQVGETIGISEEIMGLTILAAGTSIPDLITSVIVARKGLGDMAVSSSVGSNIFDITVGLPLPWLLYTIIHRFSPVTVSSNGLFCAIVLLFIMLLFVILSIALCKWRMNKILGFIMFGLYFVFLVVSVLLEDKVLVCPVSI 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 (00:12:50)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/e68897a11fe73d/tmp/folded.pdb (00:12:50)
[INFO] Main: Simulation completed successfully. (00:20:36)
|
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 | 0.3897 | |
| 2 | D | A | -0.8060 | |
| 3 | L | A | 0.0598 | |
| 4 | H | A | -1.2292 | |
| 5 | Q | A | -1.9398 | |
| 6 | S | A | -1.2731 | |
| 7 | P | A | -0.9406 | |
| 8 | T | A | -0.5159 | |
| 9 | A | A | -1.1017 | |
| 10 | R | A | -1.9988 | |
| 11 | L | A | -0.0088 | |
| 12 | L | A | 0.7298 | |
| 13 | Q | A | -1.2797 | |
| 14 | K | A | -1.5182 | |
| 15 | W | A | 0.1555 | |
| 16 | C | A | -0.4245 | |
| 17 | S | A | -1.2331 | |
| 18 | H | A | -1.9761 | |
| 19 | E | A | -1.8054 | |
| 20 | S | A | -0.8531 | |
| 21 | P | A | -0.4779 | |
| 22 | F | A | 0.3181 | |
| 23 | G | A | -0.9427 | |
| 24 | C | A | -1.1412 | |
| 25 | R | A | -2.2244 | |
| 26 | R | A | -3.1518 | |
| 27 | H | A | -2.8022 | |
| 28 | Y | A | -2.2333 | |
| 29 | N | A | -3.6609 | |
| 30 | S | A | -3.1609 | |
| 31 | R | A | -3.4397 | |
| 32 | K | A | -3.6163 | |
| 33 | K | A | -2.5674 | |
| 34 | L | A | -0.8029 | |
| 35 | K | A | -1.7309 | |
| 36 | L | A | 0.3045 | |
| 37 | I | A | 1.2186 | |
| 38 | R | A | 1.3005 | |
| 39 | V | A | 2.1935 | |
| 40 | I | A | 3.0262 | |
| 41 | G | A | 0.0000 | |
| 42 | L | A | 2.8442 | |
| 43 | V | A | 3.6148 | |
| 44 | M | A | 3.0764 | |
| 45 | G | A | 2.5392 | |
| 46 | L | A | 3.2531 | |
| 47 | V | A | 2.9085 | |
| 48 | A | A | 2.1743 | |
| 49 | V | A | 2.2113 | |
| 50 | S | A | 1.7031 | |
| 51 | T | A | 1.6701 | |
| 52 | V | A | 1.5497 | |
| 53 | P | A | 1.1836 | |
| 54 | F | A | 2.3848 | |
| 55 | S | A | 1.6050 | |
| 56 | I | A | 0.9948 | |
| 57 | S | A | 0.8292 | |
| 58 | A | A | 0.6627 | |
| 59 | F | A | 1.1063 | |
| 60 | T | A | -0.8323 | |
| 61 | E | A | -2.0668 | |
| 62 | T | A | -1.6713 | |
| 63 | D | A | -2.7432 | |
| 64 | S | A | -2.6427 | |
| 65 | Q | A | -3.2657 | |
| 66 | S | A | -3.0099 | |
| 67 | N | A | -3.4781 | |
| 68 | R | A | -3.7383 | |
| 69 | G | A | -2.8414 | |
| 70 | E | A | -3.0392 | |
| 71 | A | A | -1.8798 | |
| 72 | S | A | -1.3731 | |
| 73 | D | A | -1.6650 | |
| 74 | M | A | -0.0604 | |
| 75 | S | A | -0.3393 | |
| 76 | G | A | -0.8634 | |
| 77 | P | A | -1.0179 | |
| 78 | R | A | -1.1966 | |
| 79 | V | A | 0.5823 | |
| 80 | A | A | -0.1665 | |
| 81 | Q | A | -1.4179 | |
| 82 | G | A | -1.8683 | |
| 83 | H | A | -2.6321 | |
| 84 | R | A | -3.5903 | |
| 85 | Q | A | -3.2387 | |
| 86 | R | A | -2.3351 | |
| 87 | T | A | -0.3567 | |
| 88 | L | A | 1.5712 | |
| 89 | L | A | 1.3952 | |
| 90 | D | A | -0.4994 | |
| 91 | L | A | -0.0905 | |
| 92 | N | A | -1.8362 | |
| 93 | D | A | -2.8405 | |
| 94 | K | A | -2.2702 | |
| 95 | I | A | -0.5538 | |
| 96 | R | A | -2.2339 | |
| 97 | D | A | -1.9862 | |
| 98 | Y | A | 0.1538 | |
| 99 | T | A | -0.2048 | |
| 100 | P | A | -0.6542 | |
| 101 | Q | A | -1.5056 | |
| 102 | P | A | -1.0138 | |
| 103 | P | A | -0.8445 | |
| 104 | A | A | -0.9638 | |
| 105 | S | A | -1.5231 | |
| 106 | Q | A | -2.9410 | |
| 107 | E | A | -3.6072 | |
| 108 | D | A | -3.8840 | |
| 109 | Q | A | -3.4246 | |
| 110 | A | A | -2.5801 | |
| 111 | E | A | -3.0433 | |
| 112 | N | A | -2.7153 | |
| 113 | S | A | -2.2408 | |
| 114 | T | A | -1.9290 | |
| 115 | E | A | -2.8248 | |
| 116 | H | A | -2.5257 | |
| 117 | T | A | -2.1027 | |
| 118 | Q | A | -2.3451 | |
| 119 | G | A | 0.0000 | |
| 120 | D | A | -2.1373 | |
| 121 | Y | A | 0.0000 | |
| 122 | P | A | -0.7135 | |
| 123 | K | A | -1.2834 | |
| 124 | D | A | 0.0649 | |
| 125 | I | A | 1.5898 | |
| 126 | F | A | 0.3371 | |
| 127 | S | A | -0.9434 | |
| 128 | L | A | -1.3078 | |
| 129 | E | A | -3.2435 | |
| 130 | E | A | -2.7722 | |
| 131 | R | A | 0.0000 | |
| 132 | R | A | -3.0870 | |
| 133 | K | A | -3.3032 | |
| 134 | G | A | -1.3264 | |
| 135 | A | A | 0.1030 | |
| 136 | I | A | 1.3160 | |
| 137 | I | A | 2.9837 | |
| 138 | L | A | 3.4535 | |
| 139 | H | A | 0.0000 | |
| 140 | V | A | 3.0969 | |
| 141 | I | A | 3.8658 | |
| 142 | G | A | 2.4854 | |
| 143 | M | A | 0.0000 | |
| 144 | I | A | 2.6340 | |
| 145 | Y | A | 2.0030 | |
| 146 | M | A | 0.0000 | |
| 147 | F | A | 0.0000 | |
| 148 | I | A | 1.0930 | |
| 149 | A | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | A | A | 0.0000 | |
| 152 | I | A | 0.0000 | |
| 153 | V | A | 0.0000 | |
| 154 | C | A | 0.0000 | |
| 155 | D | A | -0.3131 | |
| 156 | E | A | 0.0000 | |
| 157 | F | A | 0.0000 | |
| 158 | F | A | 0.0000 | |
| 159 | V | A | 0.2934 | |
| 160 | P | A | 0.0000 | |
| 161 | S | A | 0.0000 | |
| 162 | L | A | 0.0000 | |
| 163 | T | A | 0.0000 | |
| 164 | V | A | 0.0000 | |
| 165 | I | A | -0.0740 | |
| 166 | T | A | 0.0000 | |
| 167 | E | A | -1.3895 | |
| 168 | K | A | -1.3878 | |
| 169 | L | A | 0.3484 | |
| 170 | G | A | -0.5547 | |
| 171 | I | A | -0.4813 | |
| 172 | S | A | -0.9702 | |
| 173 | D | A | -1.5607 | |
| 174 | D | A | -1.2444 | |
| 175 | V | A | 0.0000 | |
| 176 | A | A | 0.0000 | |
| 177 | G | A | -0.3705 | |
| 178 | A | A | 0.0000 | |
| 179 | T | A | 0.0000 | |
| 180 | F | A | 0.6401 | |
| 181 | M | A | 0.3437 | |
| 182 | A | A | 0.0000 | |
| 183 | A | A | 0.2734 | |
| 184 | G | A | 0.0000 | |
| 185 | G | A | 0.0000 | |
| 186 | S | A | 0.0000 | |
| 187 | A | A | 0.0000 | |
| 188 | P | A | 0.0000 | |
| 189 | E | A | 0.0000 | |
| 190 | L | A | 0.4496 | |
| 191 | F | A | 0.5398 | |
| 192 | T | A | 0.0000 | |
| 193 | S | A | 0.0000 | |
| 194 | L | A | 0.7494 | |
| 195 | I | A | 0.0000 | |
| 196 | G | A | 0.0000 | |
| 197 | V | A | 0.5136 | |
| 198 | F | A | 0.4723 | |
| 199 | I | A | -0.2046 | |
| 200 | A | A | 0.0000 | |
| 201 | H | A | -0.8835 | |
| 202 | S | A | -0.6399 | |
| 203 | N | A | 0.0000 | |
| 204 | V | A | 0.0000 | |
| 205 | G | A | 0.0000 | |
| 206 | I | A | 0.0000 | |
| 207 | G | A | 0.0000 | |
| 208 | T | A | 0.0000 | |
| 209 | I | A | 0.0000 | |
| 210 | V | A | 0.0000 | |
| 211 | G | A | 0.0000 | |
| 212 | S | A | 0.0000 | |
| 213 | A | A | 0.0000 | |
| 214 | V | A | 0.0000 | |
| 215 | F | A | 0.0000 | |
| 216 | N | A | 0.0000 | |
| 217 | I | A | 0.0000 | |
| 218 | L | A | 0.0000 | |
| 219 | F | A | 1.0408 | |
| 220 | V | A | 0.0000 | |
| 221 | I | A | 0.0000 | |
| 222 | G | A | 0.0000 | |
| 223 | M | A | 0.8058 | |
| 224 | C | A | 0.0000 | |
| 225 | A | A | 0.0000 | |
| 226 | L | A | 0.3040 | |
| 227 | F | A | -0.2354 | |
| 228 | S | A | -1.6440 | |
| 229 | R | A | -2.8041 | |
| 230 | E | A | -2.8271 | |
| 231 | I | A | -1.3547 | |
| 232 | L | A | 0.0000 | |
| 233 | N | A | -2.1788 | |
| 234 | L | A | 0.0000 | |
| 235 | T | A | -0.1751 | |
| 236 | W | A | 0.7813 | |
| 237 | W | A | 0.0000 | |
| 238 | P | A | 0.3867 | |
| 239 | L | A | 0.0000 | |
| 240 | F | A | 1.4357 | |
| 241 | R | A | 0.0000 | |
| 242 | D | A | 0.0000 | |
| 243 | V | A | 0.0000 | |
| 244 | S | A | 1.0447 | |
| 245 | F | A | 1.3478 | |
| 246 | Y | A | 0.0000 | |
| 247 | I | A | 1.8261 | |
| 248 | V | A | 2.4732 | |
| 249 | D | A | 0.0000 | |
| 250 | L | A | 0.0000 | |
| 251 | L | A | 1.9072 | |
| 252 | M | A | 1.2638 | |
| 253 | L | A | 0.0000 | |
| 254 | I | A | 1.2091 | |
| 255 | T | A | 0.5189 | |
| 256 | F | A | 0.4581 | |
| 257 | F | A | 0.0000 | |
| 258 | L | A | 0.9943 | |
| 259 | D | A | -0.7234 | |
| 260 | N | A | -0.3597 | |
| 261 | V | A | 0.1481 | |
| 262 | I | A | 0.0000 | |
| 263 | M | A | 1.2909 | |
| 264 | W | A | 2.1554 | |
| 265 | W | A | 1.7570 | |
| 266 | E | A | 0.9936 | |
| 267 | S | A | 0.0000 | |
| 268 | L | A | 1.3266 | |
| 269 | L | A | 1.1811 | |
| 270 | L | A | 0.0000 | |
| 271 | L | A | 0.0000 | |
| 272 | T | A | 0.9988 | |
| 273 | A | A | 1.3730 | |
| 274 | Y | A | 0.0000 | |
| 275 | F | A | 2.6707 | |
| 276 | A | A | 1.7445 | |
| 277 | Y | A | 0.0000 | |
| 278 | V | A | 1.9474 | |
| 279 | V | A | 2.6465 | |
| 280 | F | A | 1.9127 | |
| 281 | M | A | 0.0000 | |
| 282 | K | A | 0.3011 | |
| 283 | F | A | 1.7189 | |
| 284 | N | A | 0.0000 | |
| 285 | V | A | 0.1723 | |
| 286 | Q | A | -0.6286 | |
| 287 | V | A | -0.0701 | |
| 288 | E | A | -0.7639 | |
| 289 | R | A | -2.0066 | |
| 290 | W | A | -0.2143 | |
| 291 | V | A | -0.5266 | |
| 292 | K | A | -1.6054 | |
| 293 | Q | A | -1.6898 | |
| 294 | M | A | -0.8707 | |
| 295 | I | A | -0.1016 | |
| 296 | S | A | -0.9995 | |
| 297 | R | A | -2.0037 | |
| 298 | N | A | -1.6648 | |
| 299 | N | A | -0.9139 | |
| 300 | V | A | 1.2102 | |
| 301 | I | A | 1.3391 | |
| 302 | K | A | 0.1013 | |
| 303 | V | A | 2.1800 | |
| 304 | T | A | 1.5916 | |
| 305 | V | A | 1.3734 | |
| 306 | P | A | -0.0715 | |
| 307 | E | A | -1.7310 | |
| 308 | A | A | -1.2889 | |
| 309 | Q | A | -1.9043 | |
| 310 | A | A | -1.4726 | |
| 311 | K | A | -2.0826 | |
| 312 | S | A | -1.1551 | |
| 313 | P | A | -0.7468 | |
| 314 | T | A | -0.3054 | |
| 315 | A | A | -0.6281 | |
| 316 | G | A | -1.6592 | |
| 317 | D | A | -3.2050 | |
| 318 | K | A | -3.6742 | |
| 319 | D | A | -3.2877 | |
| 320 | G | A | -1.6427 | |
| 321 | P | A | -0.4603 | |
| 322 | T | A | 0.1413 | |
| 323 | L | A | 0.9743 | |
| 324 | P | A | -0.1407 | |
| 325 | S | A | -1.0988 | |
| 326 | K | A | -2.1140 | |
| 327 | P | A | -1.7928 | |
| 328 | R | A | -2.2862 | |
| 329 | L | A | -0.7224 | |
| 330 | Q | A | -2.0482 | |
| 331 | R | A | -2.5644 | |
| 332 | G | A | -1.6712 | |
| 333 | G | A | -1.4401 | |
| 334 | S | A | -0.9181 | |
| 335 | S | A | -0.9558 | |
| 336 | A | A | -0.7083 | |
| 337 | S | A | -0.2869 | |
| 338 | L | A | 0.2569 | |
| 339 | H | A | -0.3090 | |
| 340 | N | A | -0.5355 | |
| 341 | S | A | -0.7651 | |
| 342 | L | A | 0.0000 | |
| 343 | M | A | -0.4202 | |
| 344 | R | A | -1.8375 | |
| 345 | N | A | -1.1201 | |
| 346 | S | A | -0.8346 | |
| 347 | I | A | 0.0000 | |
| 348 | F | A | -0.0227 | |
| 349 | Q | A | -0.7000 | |
| 350 | L | A | 0.0703 | |
| 351 | M | A | 0.3410 | |
| 352 | I | A | -0.2375 | |
| 353 | H | A | -0.4755 | |
| 354 | T | A | 0.3845 | |
| 355 | L | A | 1.1416 | |
| 356 | D | A | -0.4713 | |
| 357 | P | A | -0.3534 | |
| 358 | L | A | 0.7020 | |
| 359 | A | A | -0.1094 | |
| 360 | E | A | -1.5040 | |
| 361 | E | A | -0.7754 | |
| 362 | L | A | 0.8305 | |
| 363 | G | A | -0.5222 | |
| 364 | S | A | -0.4131 | |
| 365 | Y | A | 0.7356 | |
| 366 | G | A | -0.3769 | |
| 367 | K | A | -1.1614 | |
| 368 | L | A | 0.4950 | |
| 369 | K | A | -0.7719 | |
| 370 | Y | A | 0.7279 | |
| 371 | Y | A | 1.0035 | |
| 372 | D | A | -0.9160 | |
| 373 | T | A | 0.0792 | |
| 374 | M | A | 0.2752 | |
| 375 | T | A | -1.1539 | |
| 376 | E | A | -2.4565 | |
| 377 | E | A | -3.2741 | |
| 378 | G | A | -3.2333 | |
| 379 | R | A | -3.9021 | |
| 380 | F | A | -2.3890 | |
| 381 | R | A | -3.6532 | |
| 382 | E | A | -3.5965 | |
| 383 | K | A | -2.5384 | |
| 384 | A | A | -1.3841 | |
| 385 | S | A | -1.3917 | |
| 386 | I | A | -0.2852 | |
| 387 | L | A | 0.1869 | |
| 388 | H | A | -1.7517 | |
| 389 | K | A | -2.2892 | |
| 390 | I | A | -0.8118 | |
| 391 | A | A | -1.7985 | |
| 392 | K | A | -3.2720 | |
| 393 | K | A | -3.5716 | |
| 394 | K | A | -3.4541 | |
| 395 | C | A | -2.8067 | |
| 396 | Q | A | -3.8282 | |
| 397 | V | A | -3.0989 | |
| 398 | D | A | -4.0308 | |
| 399 | E | A | -4.9120 | |
| 400 | N | A | -4.7022 | |
| 401 | E | A | -5.0306 | |
| 402 | R | A | -5.1191 | |
| 403 | Q | A | -4.3620 | |
| 404 | N | A | -4.0467 | |
| 405 | G | A | -3.3407 | |
| 406 | A | A | -2.0782 | |
| 407 | A | A | -1.5235 | |
| 408 | N | A | -1.8253 | |
| 409 | H | A | -1.3892 | |
| 410 | V | A | -0.2674 | |
| 411 | E | A | -1.7663 | |
| 412 | K | A | -1.7451 | |
| 413 | I | A | 0.1580 | |
| 414 | E | A | -0.5189 | |
| 415 | L | A | 0.6495 | |
| 416 | P | A | -0.4363 | |
| 417 | N | A | -1.2195 | |
| 418 | S | A | -1.0815 | |
| 419 | T | A | -0.5818 | |
| 420 | S | A | -0.7032 | |
| 421 | T | A | -0.8240 | |
| 422 | E | A | -1.4424 | |
| 423 | V | A | 0.1235 | |
| 424 | E | A | -0.7374 | |
| 425 | M | A | 0.4600 | |
| 426 | T | A | -0.0614 | |
| 427 | P | A | -0.2329 | |
| 428 | S | A | -0.8253 | |
| 429 | S | A | -1.2332 | |
| 430 | E | A | -1.9763 | |
| 431 | A | A | -1.4419 | |
| 432 | S | A | -1.4828 | |
| 433 | E | A | -1.6930 | |
| 434 | P | A | -0.7168 | |
| 435 | V | A | 0.4117 | |
| 436 | Q | A | -1.0013 | |
| 437 | N | A | -2.0442 | |
| 438 | G | A | -1.7951 | |
| 439 | N | A | -1.1506 | |
| 440 | L | A | 0.4022 | |
| 441 | S | A | -0.3157 | |
| 442 | H | A | -1.1201 | |
| 443 | N | A | -1.1700 | |
| 444 | I | A | 0.2695 | |
| 445 | E | A | -1.4806 | |
| 446 | A | A | -0.9248 | |
| 447 | A | A | -1.0053 | |
| 448 | D | A | -2.2389 | |
| 449 | A | A | -1.3093 | |
| 450 | P | A | -1.5529 | |
| 451 | K | A | -2.4603 | |
| 452 | A | A | -1.3675 | |
| 453 | T | A | -1.6587 | |
| 454 | E | A | -2.9208 | |
| 455 | T | A | -2.5473 | |
| 456 | A | A | -2.4471 | |
| 457 | E | A | -4.0593 | |
| 458 | E | A | -4.7419 | |
| 459 | E | A | -4.5695 | |
| 460 | D | A | -4.4332 | |
| 461 | D | A | -4.4762 | |
| 462 | Q | A | -3.3479 | |
| 463 | P | A | -1.5825 | |
| 464 | L | A | -0.3745 | |
| 465 | S | A | 0.0332 | |
| 466 | L | A | 0.9106 | |
| 467 | S | A | 0.5265 | |
| 468 | W | A | 1.0062 | |
| 469 | P | A | -0.2169 | |
| 470 | T | A | -0.6120 | |
| 471 | N | A | -1.4238 | |
| 472 | T | A | -1.3595 | |
| 473 | R | A | -1.6999 | |
| 474 | K | A | -1.1626 | |
| 475 | Q | A | -0.2802 | |
| 476 | A | A | 0.2601 | |
| 477 | T | A | 0.7100 | |
| 478 | F | A | 0.0000 | |
| 479 | L | A | 2.5026 | |
| 480 | I | A | 2.7918 | |
| 481 | V | A | 0.0000 | |
| 482 | F | A | 2.0460 | |
| 483 | P | A | 1.0597 | |
| 484 | I | A | 0.0000 | |
| 485 | V | A | 0.0000 | |
| 486 | F | A | 1.5547 | |
| 487 | P | A | 0.9291 | |
| 488 | L | A | 0.0000 | |
| 489 | W | A | 1.0755 | |
| 490 | I | A | 1.4858 | |
| 491 | T | A | 0.0000 | |
| 492 | L | A | 0.0000 | |
| 493 | P | A | 0.0000 | |
| 494 | D | A | -0.3921 | |
| 495 | V | A | 0.0000 | |
| 496 | R | A | -1.8373 | |
| 497 | K | A | -2.1976 | |
| 498 | P | A | -1.5177 | |
| 499 | A | A | -1.0211 | |
| 500 | S | A | -1.2537 | |
| 501 | R | A | -1.9923 | |
| 502 | K | A | -1.6833 | |
| 503 | F | A | 0.2928 | |
| 504 | F | A | 0.4734 | |
| 505 | P | A | 0.9767 | |
| 506 | I | A | 1.6283 | |
| 507 | T | A | 0.0000 | |
| 508 | F | A | 1.8125 | |
| 509 | F | A | 2.4708 | |
| 510 | G | A | 1.5988 | |
| 511 | S | A | 0.0000 | |
| 512 | I | A | 1.4150 | |
| 513 | T | A | 1.1781 | |
| 514 | W | A | 0.7279 | |
| 515 | I | A | 0.0000 | |
| 516 | A | A | 0.5982 | |
| 517 | V | A | 0.8026 | |
| 518 | F | A | 0.0000 | |
| 519 | S | A | 0.0000 | |
| 520 | Y | A | 0.6614 | |
| 521 | L | A | 0.6332 | |
| 522 | M | A | 0.0000 | |
| 523 | V | A | 0.0000 | |
| 524 | W | A | 0.1855 | |
| 525 | W | A | 0.9003 | |
| 526 | A | A | 0.0000 | |
| 527 | H | A | -0.2491 | |
| 528 | Q | A | 0.0000 | |
| 529 | V | A | 0.0000 | |
| 530 | G | A | 0.0000 | |
| 531 | E | A | -0.9311 | |
| 532 | T | A | 0.0000 | |
| 533 | I | A | 1.3446 | |
| 534 | G | A | 0.3311 | |
| 535 | I | A | 0.3415 | |
| 536 | S | A | -0.4471 | |
| 537 | E | A | -0.6552 | |
| 538 | E | A | -0.3050 | |
| 539 | I | A | 0.0000 | |
| 540 | M | A | 0.0000 | |
| 541 | G | A | 0.0000 | |
| 542 | L | A | 0.0000 | |
| 543 | T | A | 0.4253 | |
| 544 | I | A | 0.7592 | |
| 545 | L | A | 0.0000 | |
| 546 | A | A | 0.0000 | |
| 547 | A | A | 0.4952 | |
| 548 | G | A | 0.0000 | |
| 549 | T | A | 0.0000 | |
| 550 | S | A | 0.0000 | |
| 551 | I | A | 0.8498 | |
| 552 | P | A | 0.0000 | |
| 553 | D | A | 0.2371 | |
| 554 | L | A | 0.6402 | |
| 555 | I | A | 0.6560 | |
| 556 | T | A | 0.0892 | |
| 557 | S | A | 0.0000 | |
| 558 | V | A | 0.1927 | |
| 559 | I | A | -0.1828 | |
| 560 | V | A | 0.0000 | |
| 561 | A | A | 0.0000 | |
| 562 | R | A | -2.1266 | |
| 563 | K | A | -1.9369 | |
| 564 | G | A | -1.6544 | |
| 565 | L | A | -0.4309 | |
| 566 | G | A | 0.0000 | |
| 567 | D | A | -0.4345 | |
| 568 | M | A | -0.0578 | |
| 569 | A | A | 0.0000 | |
| 570 | V | A | 0.0000 | |
| 571 | S | A | 0.0173 | |
| 572 | S | A | -0.0672 | |
| 573 | S | A | 0.0000 | |
| 574 | V | A | 0.0000 | |
| 575 | G | A | 0.0000 | |
| 576 | S | A | 0.0000 | |
| 577 | N | A | 0.0000 | |
| 578 | I | A | 0.0000 | |
| 579 | F | A | 0.0000 | |
| 580 | D | A | 0.0000 | |
| 581 | I | A | 0.0000 | |
| 582 | T | A | 0.0000 | |
| 583 | V | A | 0.6669 | |
| 584 | G | A | 0.0000 | |
| 585 | L | A | 0.0000 | |
| 586 | P | A | 0.0000 | |
| 587 | L | A | 1.1024 | |
| 588 | P | A | 0.0000 | |
| 589 | W | A | 0.0000 | |
| 590 | L | A | 2.1045 | |
| 591 | L | A | 2.2680 | |
| 592 | Y | A | 1.7380 | |
| 593 | T | A | 0.0000 | |
| 594 | I | A | 2.3756 | |
| 595 | I | A | 1.8132 | |
| 596 | H | A | 0.3153 | |
| 597 | R | A | -0.5367 | |
| 598 | F | A | 1.5121 | |
| 599 | S | A | 0.4925 | |
| 600 | P | A | 0.6474 | |
| 601 | V | A | 0.5429 | |
| 602 | T | A | -0.1216 | |
| 603 | V | A | 0.0000 | |
| 604 | S | A | -0.4789 | |
| 605 | S | A | 0.0000 | |
| 606 | N | A | -0.8853 | |
| 607 | G | A | 0.0000 | |
| 608 | L | A | 0.0000 | |
| 609 | F | A | 0.0000 | |
| 610 | C | A | 0.0000 | |
| 611 | A | A | 0.0000 | |
| 612 | I | A | 0.0000 | |
| 613 | V | A | 0.9568 | |
| 614 | L | A | 0.8058 | |
| 615 | L | A | 0.0000 | |
| 616 | F | A | 1.3833 | |
| 617 | I | A | 1.4991 | |
| 618 | M | A | 0.0000 | |
| 619 | L | A | 0.0000 | |
| 620 | L | A | 2.1375 | |
| 621 | F | A | 2.1394 | |
| 622 | V | A | 0.0000 | |
| 623 | I | A | 2.0305 | |
| 624 | L | A | 2.2678 | |
| 625 | S | A | 1.6400 | |
| 626 | I | A | 0.0000 | |
| 627 | A | A | 0.7366 | |
| 628 | L | A | 1.2583 | |
| 629 | C | A | -0.0858 | |
| 630 | K | A | -1.6475 | |
| 631 | W | A | -1.4179 | |
| 632 | R | A | -2.5724 | |
| 633 | M | A | 0.0000 | |
| 634 | N | A | -0.9390 | |
| 635 | K | A | -0.4595 | |
| 636 | I | A | 1.5429 | |
| 637 | L | A | 0.0000 | |
| 638 | G | A | 0.0000 | |
| 639 | F | A | 2.6749 | |
| 640 | I | A | 2.1887 | |
| 641 | M | A | 0.0000 | |
| 642 | F | A | 2.0311 | |
| 643 | G | A | 1.9790 | |
| 644 | L | A | 2.1485 | |
| 645 | Y | A | 0.0000 | |
| 646 | F | A | 3.4353 | |
| 647 | V | A | 3.4196 | |
| 648 | F | A | 0.0000 | |
| 649 | L | A | 2.6543 | |
| 650 | V | A | 3.3792 | |
| 651 | V | A | 2.4113 | |
| 652 | S | A | 0.0000 | |
| 653 | V | A | 1.0371 | |
| 654 | L | A | 1.2613 | |
| 655 | L | A | 0.0000 | |
| 656 | E | A | -0.8456 | |
| 657 | D | A | -1.4186 | |
| 658 | K | A | -1.0271 | |
| 659 | V | A | 1.3528 | |
| 660 | L | A | 1.6481 | |
| 661 | V | A | 1.8122 | |
| 662 | C | A | 1.1996 | |
| 663 | P | A | 1.0140 | |
| 664 | V | A | 1.4762 | |
| 665 | S | A | 1.3886 | |
| 666 | I | A | 1.8544 |
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 | -0.0857 | 5.736 | View | CSV | PDB |
| 4.5 | -0.1447 | 5.736 | View | CSV | PDB |
| 5.0 | -0.2176 | 5.736 | View | CSV | PDB |
| 5.5 | -0.2878 | 5.736 | View | CSV | PDB |
| 6.0 | -0.338 | 5.736 | View | CSV | PDB |
| 6.5 | -0.3588 | 5.736 | View | CSV | PDB |
| 7.0 | -0.3523 | 5.736 | View | CSV | PDB |
| 7.5 | -0.3277 | 5.736 | View | CSV | PDB |
| 8.0 | -0.2936 | 5.7406 | View | CSV | PDB |
| 8.5 | -0.2528 | 5.8579 | View | CSV | PDB |
| 9.0 | -0.205 | 5.972 | 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