| Chain sequence(s) | MPTLLTVVKVLFQSGHIINPKEEINTIHFFSILSIFKNWTLKAAQTMQDDLLMDKSKTQPQSQQQQQQQQQQQQQQQQQQQQRQQQQQQQQQLQPEPGAAEAPSTPLSSETPKPEDSSAVPALSPASAPPAPNGPDKMQMESPLLPGLSFHQPPQQPPPPQEPAAPGASLSPSFGSTWSTGTTNAVEDSFFQGITPVNGTMLFQNFPHHVNPVFGGTFSPQIGLAQTQHHQQPPPPAPQPPQPAQPPQAQPSQQRRSPASPSQAPYAQRSAAAYGHQPIMTSKPSSSSAAAAAAAAAAASSASSSWNTHQSVNAAWSAPSNPWGGLQAGRDPRRAVGVGVGVGVGVPSPLNPISPLKKPFSSNVIAPPKFPRAAPLTSKSWMEDNAFRTDNGNNLLPFQDRSRPYDTFNLHSLENSLMDMIRTDHEPLKGRMGINFHHPGTDNIMALNTRSYGRRRGRSSLFPFEDAFLDDSHGDQALSSGLSSPTRCQNGERVERYSRKVFVGGLPPDIDEDEITASFRRFGPLVVDWPHKAESKSYFPPKGYAFLLFQEESSVQALIDACLEEDGKLYLCVSSPTIKDKPVQIRPWNLSDSDFVMDGSQPLDPRKTIFVGGVPRPLRAVELAMIMDRLYGGVCYAGIDTDPELKYPKGAGRVAFSNQQSYIAAISARFVQLQHNDIDKRVEVKPYVLDDQMCDECQGTRCGGKFAPFFCANVTCLQYYCEYCWASIHSRAGREFHKPLVKEGGDRPRQVPFRWS 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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:09:41)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d8f0e3359783b1/tmp/folded.pdb (00:09:41)
[INFO] Main: Simulation completed successfully. (00:19:59)
|
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 | 1.4960 | |
| 2 | P | A | 1.1230 | |
| 3 | T | A | 1.5257 | |
| 4 | L | A | 2.6245 | |
| 5 | L | A | 2.0804 | |
| 6 | T | A | 2.0451 | |
| 7 | V | A | 3.1177 | |
| 8 | V | A | 2.2854 | |
| 9 | K | A | 1.0016 | |
| 10 | V | A | 2.6261 | |
| 11 | L | A | 2.5977 | |
| 12 | F | A | 2.0405 | |
| 13 | Q | A | 0.2077 | |
| 14 | S | A | 0.3855 | |
| 15 | G | A | 0.4190 | |
| 16 | H | A | 0.5136 | |
| 17 | I | A | 1.9829 | |
| 18 | I | A | 1.7475 | |
| 19 | N | A | -0.7407 | |
| 20 | P | A | -1.4607 | |
| 21 | K | A | -2.9611 | |
| 22 | E | A | -3.3858 | |
| 23 | E | A | -2.4911 | |
| 24 | I | A | 0.1731 | |
| 25 | N | A | -0.0002 | |
| 26 | T | A | 1.3115 | |
| 27 | I | A | 2.7982 | |
| 28 | H | A | 1.7989 | |
| 29 | F | A | 3.7364 | |
| 30 | F | A | 3.9139 | |
| 31 | S | A | 2.8375 | |
| 32 | I | A | 3.2570 | |
| 33 | L | A | 2.6136 | |
| 34 | S | A | 1.6087 | |
| 35 | I | A | 2.8348 | |
| 36 | F | A | 1.5890 | |
| 37 | K | A | -0.5127 | |
| 38 | N | A | -0.3247 | |
| 39 | W | A | 0.4117 | |
| 40 | T | A | 0.0386 | |
| 41 | L | A | 0.3809 | |
| 42 | K | A | -1.2659 | |
| 43 | A | A | -0.5962 | |
| 44 | A | A | -0.5290 | |
| 45 | Q | A | -1.4056 | |
| 46 | T | A | -0.8557 | |
| 47 | M | A | -0.0582 | |
| 48 | Q | A | -1.3067 | |
| 49 | D | A | -1.3303 | |
| 50 | D | A | -1.6704 | |
| 51 | L | A | -0.7720 | |
| 52 | L | A | -0.4402 | |
| 53 | M | A | -1.3577 | |
| 54 | D | A | -3.0617 | |
| 55 | K | A | -2.7769 | |
| 56 | S | A | -2.3986 | |
| 57 | K | A | -3.4010 | |
| 58 | T | A | -3.2260 | |
| 59 | Q | A | -3.4595 | |
| 60 | P | A | -3.1687 | |
| 61 | Q | A | -3.5981 | |
| 62 | S | A | -3.4713 | |
| 63 | Q | A | -4.0813 | |
| 64 | Q | A | -4.4721 | |
| 65 | Q | A | -4.5376 | |
| 66 | Q | A | -4.7850 | |
| 67 | Q | A | -4.9897 | |
| 68 | Q | A | -4.9619 | |
| 69 | Q | A | -5.0600 | |
| 70 | Q | A | -5.0474 | |
| 71 | Q | A | -5.0014 | |
| 72 | Q | A | -4.8382 | |
| 73 | Q | A | -4.9153 | |
| 74 | Q | A | -4.8823 | |
| 75 | Q | A | -4.6811 | |
| 76 | Q | A | -4.7763 | |
| 77 | Q | A | -4.8821 | |
| 78 | Q | A | -4.7041 | |
| 79 | Q | A | -4.7049 | |
| 80 | Q | A | -4.9844 | |
| 81 | Q | A | -4.8500 | |
| 82 | Q | A | -4.9787 | |
| 83 | R | A | -5.3698 | |
| 84 | Q | A | -5.0633 | |
| 85 | Q | A | -4.8093 | |
| 86 | Q | A | -4.6635 | |
| 87 | Q | A | -4.5155 | |
| 88 | Q | A | -4.2243 | |
| 89 | Q | A | -3.5762 | |
| 90 | Q | A | -3.2280 | |
| 91 | Q | A | -3.2685 | |
| 92 | Q | A | -2.5216 | |
| 93 | L | A | -1.0429 | |
| 94 | Q | A | -1.9962 | |
| 95 | P | A | -1.7599 | |
| 96 | E | A | -2.2673 | |
| 97 | P | A | -1.5459 | |
| 98 | G | A | -0.9579 | |
| 99 | A | A | -0.5710 | |
| 100 | A | A | -0.9126 | |
| 101 | E | A | -1.8008 | |
| 102 | A | A | -1.1028 | |
| 103 | P | A | -0.7331 | |
| 104 | S | A | -0.4149 | |
| 105 | T | A | -0.0695 | |
| 106 | P | A | 0.3282 | |
| 107 | L | A | 1.2526 | |
| 108 | S | A | 0.1120 | |
| 109 | S | A | -1.0369 | |
| 110 | E | A | -2.0702 | |
| 111 | T | A | -1.4636 | |
| 112 | P | A | -1.5260 | |
| 113 | K | A | -2.3423 | |
| 114 | P | A | -2.4743 | |
| 115 | E | A | -3.3180 | |
| 116 | D | A | -2.9977 | |
| 117 | S | A | -1.5540 | |
| 118 | S | A | -0.2883 | |
| 119 | A | A | 0.7467 | |
| 120 | V | A | 1.6257 | |
| 121 | P | A | 1.0962 | |
| 122 | A | A | 1.0271 | |
| 123 | L | A | 1.3650 | |
| 124 | S | A | 0.4735 | |
| 125 | P | A | -0.0559 | |
| 126 | A | A | -0.2012 | |
| 127 | S | A | -0.2552 | |
| 128 | A | A | -0.2183 | |
| 129 | P | A | -0.4012 | |
| 130 | P | A | -0.4094 | |
| 131 | A | A | -0.5180 | |
| 132 | P | A | -0.9744 | |
| 133 | N | A | -1.6894 | |
| 134 | G | A | -1.9355 | |
| 135 | P | A | -2.0901 | |
| 136 | D | A | -2.8293 | |
| 137 | K | A | -2.4639 | |
| 138 | M | A | -0.6391 | |
| 139 | Q | A | -1.1494 | |
| 140 | M | A | -0.3686 | |
| 141 | E | A | -1.5903 | |
| 142 | S | A | -0.7587 | |
| 143 | P | A | 0.3390 | |
| 144 | L | A | 1.8171 | |
| 145 | L | A | 2.0172 | |
| 146 | P | A | 0.9262 | |
| 147 | G | A | 0.8038 | |
| 148 | L | A | 1.6344 | |
| 149 | S | A | 0.9588 | |
| 150 | F | A | 1.4260 | |
| 151 | H | A | -0.7349 | |
| 152 | Q | A | -1.6053 | |
| 153 | P | A | -1.4706 | |
| 154 | P | A | -1.5135 | |
| 155 | Q | A | -2.1848 | |
| 156 | Q | A | -2.0484 | |
| 157 | P | A | -1.3306 | |
| 158 | P | A | -1.1376 | |
| 159 | P | A | -0.9495 | |
| 160 | P | A | -1.5066 | |
| 161 | Q | A | -2.3545 | |
| 162 | E | A | -2.5795 | |
| 163 | P | A | -1.4452 | |
| 164 | A | A | -0.6512 | |
| 165 | A | A | -0.1888 | |
| 166 | P | A | -0.4475 | |
| 167 | G | A | -0.5900 | |
| 168 | A | A | -0.0066 | |
| 169 | S | A | 0.3938 | |
| 170 | L | A | 1.2981 | |
| 171 | S | A | 0.3017 | |
| 172 | P | A | 0.2723 | |
| 173 | S | A | 0.4740 | |
| 174 | F | A | 1.5167 | |
| 175 | G | A | 0.3011 | |
| 176 | S | A | 0.1638 | |
| 177 | T | A | 0.2632 | |
| 178 | W | A | 0.9317 | |
| 179 | S | A | 0.2157 | |
| 180 | T | A | -0.1470 | |
| 181 | G | A | -0.4533 | |
| 182 | T | A | -0.6278 | |
| 183 | T | A | -0.8318 | |
| 184 | N | A | -0.9397 | |
| 185 | A | A | -0.0669 | |
| 186 | V | A | 0.2572 | |
| 187 | E | A | -1.9845 | |
| 188 | D | A | -2.1173 | |
| 189 | S | A | -0.1549 | |
| 190 | F | A | 2.2862 | |
| 191 | F | A | 2.2930 | |
| 192 | Q | A | 0.3288 | |
| 193 | G | A | 0.3255 | |
| 194 | I | A | 1.6600 | |
| 195 | T | A | 0.9547 | |
| 196 | P | A | 0.5979 | |
| 197 | V | A | 1.0940 | |
| 198 | N | A | -0.6184 | |
| 199 | G | A | -0.2396 | |
| 200 | T | A | 0.7177 | |
| 201 | M | A | 1.8702 | |
| 202 | L | A | 2.4661 | |
| 203 | F | A | 2.2706 | |
| 204 | Q | A | 0.2476 | |
| 205 | N | A | -0.4497 | |
| 206 | F | A | 0.8508 | |
| 207 | P | A | -0.4886 | |
| 208 | H | A | -0.9476 | |
| 209 | H | A | -0.7163 | |
| 210 | V | A | 0.3937 | |
| 211 | N | A | -0.3704 | |
| 212 | P | A | 0.7720 | |
| 213 | V | A | 2.3215 | |
| 214 | F | A | 2.5306 | |
| 215 | G | A | 0.5423 | |
| 216 | G | A | 0.2563 | |
| 217 | T | A | 0.5909 | |
| 218 | F | A | 1.6360 | |
| 219 | S | A | 0.3810 | |
| 220 | P | A | -0.1492 | |
| 221 | Q | A | -0.4960 | |
| 222 | I | A | 1.4497 | |
| 223 | G | A | 1.1691 | |
| 224 | L | A | 1.5254 | |
| 225 | A | A | 0.1358 | |
| 226 | Q | A | -1.1296 | |
| 227 | T | A | -1.4716 | |
| 228 | Q | A | -2.1875 | |
| 229 | H | A | -2.5128 | |
| 230 | H | A | -2.6017 | |
| 231 | Q | A | -2.6081 | |
| 232 | Q | A | -2.3619 | |
| 233 | P | A | -1.3280 | |
| 234 | P | A | -1.0370 | |
| 235 | P | A | -0.7339 | |
| 236 | P | A | -0.6364 | |
| 237 | A | A | -0.6022 | |
| 238 | P | A | -0.9897 | |
| 239 | Q | A | -1.6750 | |
| 240 | P | A | -1.3247 | |
| 241 | P | A | -1.3280 | |
| 242 | Q | A | -1.7885 | |
| 243 | P | A | -1.2000 | |
| 244 | A | A | -1.0601 | |
| 245 | Q | A | -1.6971 | |
| 246 | P | A | -1.2568 | |
| 247 | P | A | -1.3351 | |
| 248 | Q | A | -1.7826 | |
| 249 | A | A | -1.2584 | |
| 250 | Q | A | -1.6428 | |
| 251 | P | A | -1.2006 | |
| 252 | S | A | -1.6082 | |
| 253 | Q | A | -2.3187 | |
| 254 | Q | A | -2.9981 | |
| 255 | R | A | -3.6745 | |
| 256 | R | A | -3.1738 | |
| 257 | S | A | -1.6196 | |
| 258 | P | A | -0.7403 | |
| 259 | A | A | -0.2617 | |
| 260 | S | A | -0.4244 | |
| 261 | P | A | -0.6866 | |
| 262 | S | A | -0.9493 | |
| 263 | Q | A | -1.3719 | |
| 264 | A | A | -0.5223 | |
| 265 | P | A | 0.1475 | |
| 266 | Y | A | 0.9597 | |
| 267 | A | A | -0.2933 | |
| 268 | Q | A | -1.7909 | |
| 269 | R | A | -2.5095 | |
| 270 | S | A | -1.4986 | |
| 271 | A | A | -0.5368 | |
| 272 | A | A | 0.3429 | |
| 273 | A | A | 0.6155 | |
| 274 | Y | A | 0.8824 | |
| 275 | G | A | -0.4195 | |
| 276 | H | A | -1.5958 | |
| 277 | Q | A | -1.5004 | |
| 278 | P | A | 0.0461 | |
| 279 | I | A | 2.1392 | |
| 280 | M | A | 1.9261 | |
| 281 | T | A | 0.4407 | |
| 282 | S | A | -0.9473 | |
| 283 | K | A | -1.9941 | |
| 284 | P | A | -1.3227 | |
| 285 | S | A | -0.8171 | |
| 286 | S | A | -0.5139 | |
| 287 | S | A | -0.4554 | |
| 288 | S | A | -0.3220 | |
| 289 | A | A | -0.0412 | |
| 290 | A | A | 0.0899 | |
| 291 | A | A | 0.1474 | |
| 292 | A | A | 0.1517 | |
| 293 | A | A | 0.1618 | |
| 294 | A | A | 0.1499 | |
| 295 | A | A | 0.1447 | |
| 296 | A | A | 0.1546 | |
| 297 | A | A | 0.1108 | |
| 298 | A | A | 0.0839 | |
| 299 | A | A | -0.0251 | |
| 300 | S | A | -0.2765 | |
| 301 | S | A | -0.3649 | |
| 302 | A | A | -0.2607 | |
| 303 | S | A | -0.3049 | |
| 304 | S | A | -0.2736 | |
| 305 | S | A | -0.0193 | |
| 306 | W | A | 0.2387 | |
| 307 | N | A | -1.0089 | |
| 308 | T | A | -1.1888 | |
| 309 | H | A | -1.7808 | |
| 310 | Q | A | -1.4695 | |
| 311 | S | A | -0.4518 | |
| 312 | V | A | 0.7701 | |
| 313 | N | A | -0.3145 | |
| 314 | A | A | 0.1621 | |
| 315 | A | A | 0.5379 | |
| 316 | W | A | 1.1353 | |
| 317 | S | A | 0.3521 | |
| 318 | A | A | 0.0074 | |
| 319 | P | A | -0.6267 | |
| 320 | S | A | -0.9931 | |
| 321 | N | A | -1.3572 | |
| 322 | P | A | -0.5606 | |
| 323 | W | A | 0.4276 | |
| 324 | G | A | 0.1013 | |
| 325 | G | A | 0.1715 | |
| 326 | L | A | 0.6348 | |
| 327 | Q | A | -0.6241 | |
| 328 | A | A | -0.8725 | |
| 329 | G | A | -1.8903 | |
| 330 | R | A | -2.9518 | |
| 331 | D | A | -3.4565 | |
| 332 | P | A | -2.8824 | |
| 333 | R | A | -3.2408 | |
| 334 | R | A | -2.6341 | |
| 335 | A | A | -0.6683 | |
| 336 | V | A | 1.5186 | |
| 337 | G | A | 1.1430 | |
| 338 | V | A | 2.1328 | |
| 339 | G | A | 1.0363 | |
| 340 | V | A | 2.1051 | |
| 341 | G | A | 1.0249 | |
| 342 | V | A | 2.0782 | |
| 343 | G | A | 1.0483 | |
| 344 | V | A | 2.0577 | |
| 345 | G | A | 1.2167 | |
| 346 | V | A | 1.7205 | |
| 347 | P | A | 0.3210 | |
| 348 | S | A | 0.2346 | |
| 349 | P | A | 0.0593 | |
| 350 | L | A | 0.7072 | |
| 351 | N | A | -0.2906 | |
| 352 | P | A | 0.3011 | |
| 353 | I | A | 1.4574 | |
| 354 | S | A | 0.8918 | |
| 355 | P | A | 0.4638 | |
| 356 | L | A | 0.2067 | |
| 357 | K | A | -1.9218 | |
| 358 | K | A | -1.9711 | |
| 359 | P | A | -0.5617 | |
| 360 | F | A | 1.3075 | |
| 361 | S | A | 0.2660 | |
| 362 | S | A | -0.1303 | |
| 363 | N | A | -0.0434 | |
| 364 | V | A | 2.0823 | |
| 365 | I | A | 2.4980 | |
| 366 | A | A | 0.9142 | |
| 367 | P | A | 0.2072 | |
| 368 | P | A | -0.4745 | |
| 369 | K | A | -1.1786 | |
| 370 | F | A | 0.4557 | |
| 371 | P | A | -0.6375 | |
| 372 | R | A | -1.6300 | |
| 373 | A | A | -0.9259 | |
| 374 | A | A | -0.0921 | |
| 375 | P | A | 0.5261 | |
| 376 | L | A | 1.3622 | |
| 377 | T | A | 0.1674 | |
| 378 | S | A | -0.8214 | |
| 379 | K | A | -1.5006 | |
| 380 | S | A | -0.4519 | |
| 381 | W | A | 0.7798 | |
| 382 | M | A | -0.0571 | |
| 383 | E | A | -2.2135 | |
| 384 | D | A | -3.1040 | |
| 385 | N | A | -2.0409 | |
| 386 | A | A | -0.6072 | |
| 387 | F | A | 0.7789 | |
| 388 | R | A | -1.2941 | |
| 389 | T | A | -1.7467 | |
| 390 | D | A | -2.9021 | |
| 391 | N | A | -2.6329 | |
| 392 | G | A | -2.3215 | |
| 393 | N | A | -2.1106 | |
| 394 | N | A | -0.9833 | |
| 395 | L | A | 1.4073 | |
| 396 | L | A | 2.3294 | |
| 397 | P | A | 1.6312 | |
| 398 | F | A | 1.1409 | |
| 399 | Q | A | -1.7075 | |
| 400 | D | A | -2.9961 | |
| 401 | R | A | -3.4696 | |
| 402 | S | A | -2.4572 | |
| 403 | R | A | -2.1685 | |
| 404 | P | A | -1.0832 | |
| 405 | Y | A | 0.1440 | |
| 406 | D | A | -0.9633 | |
| 407 | T | A | 0.1131 | |
| 408 | F | A | 1.0550 | |
| 409 | N | A | -0.5124 | |
| 410 | L | A | -0.2088 | |
| 411 | H | A | -1.4937 | |
| 412 | S | A | -1.1545 | |
| 413 | L | A | -0.4127 | |
| 414 | E | A | -2.0100 | |
| 415 | N | A | -1.9778 | |
| 416 | S | A | -0.8046 | |
| 417 | L | A | 0.1007 | |
| 418 | M | A | -0.4075 | |
| 419 | D | A | -1.9301 | |
| 420 | M | A | -0.3246 | |
| 421 | I | A | 0.0133 | |
| 422 | R | A | -2.2769 | |
| 423 | T | A | -2.1472 | |
| 424 | D | A | -2.9798 | |
| 425 | H | A | -2.7572 | |
| 426 | E | A | -2.8437 | |
| 427 | P | A | -1.2974 | |
| 428 | L | A | -0.3235 | |
| 429 | K | A | -1.8623 | |
| 430 | G | A | -1.8519 | |
| 431 | R | A | -1.9184 | |
| 432 | M | A | 0.2960 | |
| 433 | G | A | 0.6942 | |
| 434 | I | A | 1.7949 | |
| 435 | N | A | 0.3328 | |
| 436 | F | A | 0.9238 | |
| 437 | H | A | -0.9750 | |
| 438 | H | A | -1.4728 | |
| 439 | P | A | -1.1834 | |
| 440 | G | A | -1.2201 | |
| 441 | T | A | -1.5266 | |
| 442 | D | A | -2.1490 | |
| 443 | N | A | -0.8963 | |
| 444 | I | A | 1.4992 | |
| 445 | M | A | 2.1010 | |
| 446 | A | A | 1.4905 | |
| 447 | L | A | 0.9731 | |
| 448 | N | A | -1.0164 | |
| 449 | T | A | -1.1086 | |
| 450 | R | A | -1.8490 | |
| 451 | S | A | -0.9862 | |
| 452 | Y | A | -0.1507 | |
| 453 | G | A | -1.4408 | |
| 454 | R | A | -3.2066 | |
| 455 | R | A | -3.9611 | |
| 456 | R | A | -3.9375 | |
| 457 | G | A | -3.0738 | |
| 458 | R | A | -2.7483 | |
| 459 | S | A | -0.8684 | |
| 460 | S | A | 0.1062 | |
| 461 | L | A | 2.2728 | |
| 462 | F | A | 2.7791 | |
| 463 | P | A | 1.2433 | |
| 464 | F | A | 1.2209 | |
| 465 | E | A | -1.5477 | |
| 466 | D | A | -1.7950 | |
| 467 | A | A | 0.1544 | |
| 468 | F | A | 1.9451 | |
| 469 | L | A | 1.0838 | |
| 470 | D | A | -1.4090 | |
| 471 | D | A | -2.5955 | |
| 472 | S | A | -2.0351 | |
| 473 | H | A | -2.1088 | |
| 474 | G | A | -2.0789 | |
| 475 | D | A | -2.8045 | |
| 476 | Q | A | -1.7812 | |
| 477 | A | A | -0.2346 | |
| 478 | L | A | 1.1534 | |
| 479 | S | A | 0.3620 | |
| 480 | S | A | 0.1487 | |
| 481 | G | A | 0.0844 | |
| 482 | L | A | 1.1024 | |
| 483 | S | A | 0.2812 | |
| 484 | S | A | -0.1435 | |
| 485 | P | A | -0.6866 | |
| 486 | T | A | -1.2373 | |
| 487 | R | A | -1.8636 | |
| 488 | C | A | -1.1704 | |
| 489 | Q | A | -2.1508 | |
| 490 | N | A | -2.6429 | |
| 491 | G | A | -2.2889 | |
| 492 | E | A | -3.0885 | |
| 493 | R | A | -2.8831 | |
| 494 | V | A | -1.0370 | |
| 495 | E | A | -2.4035 | |
| 496 | R | A | -1.9737 | |
| 497 | Y | A | -1.1688 | |
| 498 | S | A | 0.0000 | |
| 499 | R | A | -1.7901 | |
| 500 | K | A | -0.8531 | |
| 501 | V | A | 0.0000 | |
| 502 | F | A | -0.0225 | |
| 503 | V | A | 0.0000 | |
| 504 | G | A | -0.4898 | |
| 505 | G | A | -0.8308 | |
| 506 | L | A | 0.0000 | |
| 507 | P | A | 0.0000 | |
| 508 | P | A | -0.4531 | |
| 509 | D | A | -0.0416 | |
| 510 | I | A | 0.0000 | |
| 511 | D | A | -0.5587 | |
| 512 | E | A | -0.9170 | |
| 513 | D | A | -2.2474 | |
| 514 | E | A | -1.9545 | |
| 515 | I | A | 0.0000 | |
| 516 | T | A | -1.4988 | |
| 517 | A | A | -1.7214 | |
| 518 | S | A | -1.2709 | |
| 519 | F | A | 0.0000 | |
| 520 | R | A | -2.7276 | |
| 521 | R | A | -2.6577 | |
| 522 | F | A | -1.4415 | |
| 523 | G | A | -1.7194 | |
| 524 | P | A | -1.1033 | |
| 525 | L | A | -0.2783 | |
| 526 | V | A | 1.0517 | |
| 527 | V | A | 0.0000 | |
| 528 | D | A | -0.4521 | |
| 529 | W | A | 0.0000 | |
| 530 | P | A | -1.0693 | |
| 531 | H | A | -2.2118 | |
| 532 | K | A | -1.6079 | |
| 533 | A | A | -1.6798 | |
| 534 | E | A | -2.7554 | |
| 535 | S | A | -1.8910 | |
| 536 | K | A | -1.9377 | |
| 537 | S | A | -0.3878 | |
| 538 | Y | A | 0.9350 | |
| 539 | F | A | 1.1809 | |
| 540 | P | A | 0.0000 | |
| 541 | P | A | -0.5946 | |
| 542 | K | A | -1.6147 | |
| 543 | G | A | -0.7784 | |
| 544 | Y | A | -0.2818 | |
| 545 | A | A | 0.0000 | |
| 546 | F | A | 0.0000 | |
| 547 | L | A | 0.0000 | |
| 548 | L | A | 0.1585 | |
| 549 | F | A | 0.0000 | |
| 550 | Q | A | -1.5609 | |
| 551 | E | A | -1.9317 | |
| 552 | E | A | -2.0361 | |
| 553 | S | A | -1.4196 | |
| 554 | S | A | 0.0000 | |
| 555 | V | A | 0.0000 | |
| 556 | Q | A | -1.2159 | |
| 557 | A | A | -0.8658 | |
| 558 | L | A | 0.0000 | |
| 559 | I | A | -0.6238 | |
| 560 | D | A | -1.6439 | |
| 561 | A | A | -0.4833 | |
| 562 | C | A | -0.1587 | |
| 563 | L | A | 0.0439 | |
| 564 | E | A | -2.8150 | |
| 565 | E | A | -3.5357 | |
| 566 | D | A | -3.5754 | |
| 567 | G | A | -2.6720 | |
| 568 | K | A | -2.7446 | |
| 569 | L | A | -1.6272 | |
| 570 | Y | A | -0.3389 | |
| 571 | L | A | 0.4107 | |
| 572 | C | A | -0.1711 | |
| 573 | V | A | 0.0000 | |
| 574 | S | A | -1.4836 | |
| 575 | S | A | 0.0000 | |
| 576 | P | A | -0.6304 | |
| 577 | T | A | -0.3678 | |
| 578 | I | A | -0.8720 | |
| 579 | K | A | -2.3916 | |
| 580 | D | A | -2.4730 | |
| 581 | K | A | -1.5894 | |
| 582 | P | A | -0.6493 | |
| 583 | V | A | 0.0000 | |
| 584 | Q | A | -0.5030 | |
| 585 | I | A | 0.0000 | |
| 586 | R | A | -0.8054 | |
| 587 | P | A | -0.5175 | |
| 588 | W | A | 0.0000 | |
| 589 | N | A | -1.2655 | |
| 590 | L | A | -1.1836 | |
| 591 | S | A | -1.1045 | |
| 592 | D | A | -1.0729 | |
| 593 | S | A | 0.0000 | |
| 594 | D | A | -0.9087 | |
| 595 | F | A | 0.4964 | |
| 596 | V | A | 1.5139 | |
| 597 | M | A | 0.7720 | |
| 598 | D | A | -0.5831 | |
| 599 | G | A | -0.5723 | |
| 600 | S | A | -0.8261 | |
| 601 | Q | A | -1.0862 | |
| 602 | P | A | -0.7690 | |
| 603 | L | A | -0.3339 | |
| 604 | D | A | -1.0170 | |
| 605 | P | A | -0.4923 | |
| 606 | R | A | -1.1499 | |
| 607 | K | A | -1.2360 | |
| 608 | T | A | 0.0000 | |
| 609 | I | A | 0.0000 | |
| 610 | F | A | 0.2329 | |
| 611 | V | A | 0.0000 | |
| 612 | G | A | -1.0896 | |
| 613 | G | A | -1.4520 | |
| 614 | V | A | 0.0000 | |
| 615 | P | A | 0.0000 | |
| 616 | R | A | -1.4111 | |
| 617 | P | A | -0.8974 | |
| 618 | L | A | 0.0000 | |
| 619 | R | A | -1.3323 | |
| 620 | A | A | 0.0000 | |
| 621 | V | A | 0.2182 | |
| 622 | E | A | -0.2368 | |
| 623 | L | A | 0.0000 | |
| 624 | A | A | 0.0000 | |
| 625 | M | A | 0.1089 | |
| 626 | I | A | -0.2755 | |
| 627 | M | A | 0.0000 | |
| 628 | D | A | -0.7481 | |
| 629 | R | A | -1.2363 | |
| 630 | L | A | 0.4605 | |
| 631 | Y | A | -0.0197 | |
| 632 | G | A | -0.6967 | |
| 633 | G | A | -1.0211 | |
| 634 | V | A | 0.0000 | |
| 635 | C | A | 0.0000 | |
| 636 | Y | A | 0.0000 | |
| 637 | A | A | 0.0000 | |
| 638 | G | A | 0.0000 | |
| 639 | I | A | 0.0000 | |
| 640 | D | A | -1.2634 | |
| 641 | T | A | -1.7654 | |
| 642 | D | A | -2.2545 | |
| 643 | P | A | -1.7140 | |
| 644 | E | A | -2.4423 | |
| 645 | L | A | -1.7668 | |
| 646 | K | A | -2.2147 | |
| 647 | Y | A | 0.0000 | |
| 648 | P | A | 0.0000 | |
| 649 | K | A | -2.3464 | |
| 650 | G | A | -1.3310 | |
| 651 | A | A | 0.0000 | |
| 652 | G | A | 0.0000 | |
| 653 | R | A | -0.2538 | |
| 654 | V | A | 0.0000 | |
| 655 | A | A | 0.0000 | |
| 656 | F | A | 0.0000 | |
| 657 | S | A | -1.3310 | |
| 658 | N | A | -1.7011 | |
| 659 | Q | A | -2.1204 | |
| 660 | Q | A | -1.8119 | |
| 661 | S | A | 0.0000 | |
| 662 | Y | A | 0.0000 | |
| 663 | I | A | -0.0693 | |
| 664 | A | A | -0.0030 | |
| 665 | A | A | 0.0000 | |
| 666 | I | A | 0.0000 | |
| 667 | S | A | -0.0245 | |
| 668 | A | A | -0.3028 | |
| 669 | R | A | -0.8488 | |
| 670 | F | A | -1.1102 | |
| 671 | V | A | 0.0000 | |
| 672 | Q | A | -2.6859 | |
| 673 | L | A | 0.0000 | |
| 674 | Q | A | -2.9270 | |
| 675 | H | A | -2.2652 | |
| 676 | N | A | -2.5191 | |
| 677 | D | A | -2.7704 | |
| 678 | I | A | -2.0540 | |
| 679 | D | A | -3.1494 | |
| 680 | K | A | -3.0266 | |
| 681 | R | A | -3.0873 | |
| 682 | V | A | 0.0000 | |
| 683 | E | A | -2.1247 | |
| 684 | V | A | 0.0000 | |
| 685 | K | A | -0.7140 | |
| 686 | P | A | 0.0000 | |
| 687 | Y | A | 0.6225 | |
| 688 | V | A | 0.2330 | |
| 689 | L | A | -1.0998 | |
| 690 | D | A | -2.2454 | |
| 691 | D | A | -2.1928 | |
| 692 | Q | A | -1.0609 | |
| 693 | M | A | -0.5672 | |
| 694 | C | A | 0.0000 | |
| 695 | D | A | -1.5561 | |
| 696 | E | A | -2.4791 | |
| 697 | C | A | -1.8408 | |
| 698 | Q | A | -2.0018 | |
| 699 | G | A | 0.0000 | |
| 700 | T | A | -1.9453 | |
| 701 | R | A | -2.7573 | |
| 702 | C | A | 0.0000 | |
| 703 | G | A | -1.6396 | |
| 704 | G | A | -1.5007 | |
| 705 | K | A | -1.6646 | |
| 706 | F | A | 0.1439 | |
| 707 | A | A | 0.0000 | |
| 708 | P | A | -0.5814 | |
| 709 | F | A | 0.1480 | |
| 710 | F | A | 0.0000 | |
| 711 | C | A | 0.0000 | |
| 712 | A | A | -0.1617 | |
| 713 | N | A | -0.0130 | |
| 714 | V | A | 0.7600 | |
| 715 | T | A | 0.2124 | |
| 716 | C | A | 0.0283 | |
| 717 | L | A | 0.0007 | |
| 718 | Q | A | -0.8032 | |
| 719 | Y | A | 0.0000 | |
| 720 | Y | A | 0.0000 | |
| 721 | C | A | 0.0000 | |
| 722 | E | A | -1.3475 | |
| 723 | Y | A | -0.3447 | |
| 724 | C | A | 0.0000 | |
| 725 | W | A | -0.4487 | |
| 726 | A | A | -0.6123 | |
| 727 | S | A | -0.5076 | |
| 728 | I | A | 0.0000 | |
| 729 | H | A | 0.0000 | |
| 730 | S | A | -1.6015 | |
| 731 | R | A | -2.6795 | |
| 732 | A | A | -1.5278 | |
| 733 | G | A | -1.3382 | |
| 734 | R | A | -1.8818 | |
| 735 | E | A | -2.0673 | |
| 736 | F | A | 0.3158 | |
| 737 | H | A | 0.0000 | |
| 738 | K | A | -1.2960 | |
| 739 | P | A | -0.1186 | |
| 740 | L | A | 0.2568 | |
| 741 | V | A | 0.1906 | |
| 742 | K | A | -2.0696 | |
| 743 | E | A | -2.7234 | |
| 744 | G | A | -2.9815 | |
| 745 | G | A | -3.4880 | |
| 746 | D | A | -3.5231 | |
| 747 | R | A | -3.6584 | |
| 748 | P | A | -2.7021 | |
| 749 | R | A | -2.6265 | |
| 750 | Q | A | -1.4002 | |
| 751 | V | A | 0.6384 | |
| 752 | P | A | 0.3859 | |
| 753 | F | A | 1.0718 | |
| 754 | R | A | -0.4605 | |
| 755 | W | A | 0.2922 | |
| 756 | S | A | -0.1310 |
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 | 0.0295 | 7.2272 | View | CSV | PDB |
| 4.5 | -0.0324 | 7.249 | View | CSV | PDB |
| 5.0 | -0.1072 | 7.2978 | View | CSV | PDB |
| 5.5 | -0.1805 | 7.3745 | View | CSV | PDB |
| 6.0 | -0.2387 | 7.4517 | View | CSV | PDB |
| 6.5 | -0.2743 | 7.5011 | View | CSV | PDB |
| 7.0 | -0.2898 | 7.5232 | View | CSV | PDB |
| 7.5 | -0.2938 | 7.5313 | View | CSV | PDB |
| 8.0 | -0.2919 | 7.5339 | View | CSV | PDB |
| 8.5 | -0.2838 | 7.5348 | View | CSV | PDB |
| 9.0 | -0.2663 | 7.535 | 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