| Chain sequence(s) | MGNREMEELIPLVNRLQDAFSALGQSCLLELPQIAVVGGQSAGKSSVLENFVGRDFLPRGSGIVTRRPLVLQLVTSKAEYAEFLHCKGKKFTDFDEVRHEIEAETDRVTGMNKGISSVPINLRVYSPHVLNLTLIDLPGITKVPVGDQPPDIEYQIRDMIMQFITRENCLILAVTPANTDLANSDALKLAKEVDPQGLRTIGVITKLDLMDEGTDARDVLENKLLPLRRGYVGVVNRSQKDIDGKKDIKAAMLAERKFFLSHPAYRHIADRMGTPHLQKVLNQQLTNHIRDTLPNFRNKLQGQLLSIEHEVEAFKNFKPEDPTRKTKALLQMVQQFAVDFEKRIEGSGDQVDTLELSGGAKINRIFHERFPFEIVKMEFNEKELRREISYAIKNIHGIRTGLFTPDMAFEAIVKKQIVKLKGPSLKSVDLVMQELINTVKKCTKRLANFPRLCEETERIVANHIREREGKTKDQVLLLIDIQVSYINTNHEDFIGFANAQQRSSQVHKKSTIGNQGTNLPPSRQIVIRKGWLTVSNIGIMKGGSKGYWFVLTAESLSWYKDDEEKEKKYMLPLDNLKVRDVEKGFMSSKHVFALFNTEQRNVYKDYRSLELACDSQEDVDSWKASLLRAGVYPDKSFTENDENGQAENFSMDPQLERQVETIRNLVDSYMSIINKCIRDLIPKTIMHLMINNVKDFINSELLAQLYSSEDQNTLMEESVEQAQRRDEMLRMYQALKEALAIIGDINTVTVSTPAPPPVDDSWLQHSRRSPPPSPTTQRRLTLSAPLPRPASSRGPAPAIPSPGPHSGAPPVPFRPGPLPPFPNSSDSYGAPPQVPSRPTRAPPSVPSRRPPPSPTRPTIIRPLESSLLD 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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:29:32)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/eb7a58446fbe11/tmp/folded.pdb (00:29:32)
[INFO] Main: Simulation completed successfully. (00:33:42)
|
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 | 0.2106 | |
| 2 | G | A | -0.4686 | |
| 3 | N | A | -2.4457 | |
| 4 | R | A | -3.4650 | |
| 5 | E | A | -2.7447 | |
| 6 | M | A | -2.3488 | |
| 7 | E | A | -3.6617 | |
| 8 | E | A | -2.7858 | |
| 9 | L | A | 0.0000 | |
| 10 | I | A | 0.0000 | |
| 11 | P | A | -1.1588 | |
| 12 | L | A | 0.0000 | |
| 13 | V | A | 0.0000 | |
| 14 | N | A | 0.0000 | |
| 15 | R | A | -2.2543 | |
| 16 | L | A | 0.0000 | |
| 17 | Q | A | 0.0000 | |
| 18 | D | A | -1.4081 | |
| 19 | A | A | -1.3697 | |
| 20 | F | A | 0.0000 | |
| 21 | S | A | -0.6499 | |
| 22 | A | A | -0.3025 | |
| 23 | L | A | -0.6178 | |
| 24 | G | A | -0.2797 | |
| 25 | Q | A | -0.6361 | |
| 26 | S | A | -0.5302 | |
| 27 | C | A | -0.1821 | |
| 28 | L | A | -0.2065 | |
| 29 | L | A | -0.2176 | |
| 30 | E | A | -0.5870 | |
| 31 | L | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | Q | A | 0.0000 | |
| 34 | I | A | 0.0000 | |
| 35 | A | A | 0.0000 | |
| 36 | V | A | 0.0000 | |
| 37 | V | A | 0.0000 | |
| 38 | G | A | 0.0000 | |
| 39 | G | A | -0.9397 | |
| 40 | Q | A | -1.0959 | |
| 41 | S | A | -0.5671 | |
| 42 | A | A | 0.0000 | |
| 43 | G | A | -0.4243 | |
| 44 | K | A | 0.0000 | |
| 45 | S | A | -0.2129 | |
| 46 | S | A | -0.4019 | |
| 47 | V | A | 0.0000 | |
| 48 | L | A | 0.0000 | |
| 49 | E | A | 0.0000 | |
| 50 | N | A | 0.0000 | |
| 51 | F | A | 0.0000 | |
| 52 | V | A | 0.0000 | |
| 53 | G | A | -1.1661 | |
| 54 | R | A | -1.5657 | |
| 55 | D | A | -1.3559 | |
| 56 | F | A | 0.0000 | |
| 57 | L | A | 0.0000 | |
| 58 | P | A | 0.0000 | |
| 59 | R | A | -1.2998 | |
| 60 | G | A | -0.8413 | |
| 61 | S | A | -0.4113 | |
| 62 | G | A | -0.1817 | |
| 63 | I | A | 0.0000 | |
| 64 | V | A | -0.2293 | |
| 65 | T | A | -0.2163 | |
| 66 | R | A | -0.2361 | |
| 67 | R | A | 0.0000 | |
| 68 | P | A | 0.0000 | |
| 69 | L | A | 0.0000 | |
| 70 | V | A | 0.0000 | |
| 71 | L | A | 0.0000 | |
| 72 | Q | A | 0.0000 | |
| 73 | L | A | 0.0000 | |
| 74 | V | A | -0.0882 | |
| 75 | T | A | -0.5027 | |
| 76 | S | A | -1.0044 | |
| 77 | K | A | -1.9117 | |
| 78 | A | A | -1.0684 | |
| 79 | E | A | -1.1826 | |
| 80 | Y | A | -1.1747 | |
| 81 | A | A | 0.0000 | |
| 82 | E | A | -1.8352 | |
| 83 | F | A | 0.0000 | |
| 84 | L | A | -1.0655 | |
| 85 | H | A | -1.1624 | |
| 86 | C | A | -1.8443 | |
| 87 | K | A | -2.7627 | |
| 88 | G | A | -2.5987 | |
| 89 | K | A | -3.3232 | |
| 90 | K | A | -3.2211 | |
| 91 | F | A | 0.0000 | |
| 92 | T | A | -2.0342 | |
| 93 | D | A | -3.1773 | |
| 94 | F | A | 0.0000 | |
| 95 | D | A | -3.3683 | |
| 96 | E | A | -3.7040 | |
| 97 | V | A | 0.0000 | |
| 98 | R | A | -2.6443 | |
| 99 | H | A | -2.6826 | |
| 100 | E | A | -2.0124 | |
| 101 | I | A | 0.0000 | |
| 102 | E | A | -2.2620 | |
| 103 | A | A | -1.4653 | |
| 104 | E | A | 0.0000 | |
| 105 | T | A | 0.0000 | |
| 106 | D | A | -1.4549 | |
| 107 | R | A | -1.7559 | |
| 108 | V | A | -0.0574 | |
| 109 | T | A | -0.3889 | |
| 110 | G | A | -0.5821 | |
| 111 | M | A | -0.2763 | |
| 112 | N | A | -1.2850 | |
| 113 | K | A | -1.0996 | |
| 114 | G | A | -0.7055 | |
| 115 | I | A | -0.0467 | |
| 116 | S | A | 0.3467 | |
| 117 | S | A | 0.0021 | |
| 118 | V | A | 0.7174 | |
| 119 | P | A | 0.1678 | |
| 120 | I | A | 0.0000 | |
| 121 | N | A | -0.2901 | |
| 122 | L | A | 0.0000 | |
| 123 | R | A | -0.4023 | |
| 124 | V | A | 0.0000 | |
| 125 | Y | A | -0.5238 | |
| 126 | S | A | 0.0000 | |
| 127 | P | A | -1.2165 | |
| 128 | H | A | -1.2580 | |
| 129 | V | A | 0.0000 | |
| 130 | L | A | -0.5248 | |
| 131 | N | A | -0.7014 | |
| 132 | L | A | 0.0000 | |
| 133 | T | A | 0.0000 | |
| 134 | L | A | 0.0000 | |
| 135 | I | A | 0.0000 | |
| 136 | D | A | 0.0000 | |
| 137 | L | A | 0.0000 | |
| 138 | P | A | 0.0000 | |
| 139 | G | A | -0.7101 | |
| 140 | I | A | -0.9931 | |
| 141 | T | A | 0.0000 | |
| 142 | K | A | -1.1582 | |
| 143 | V | A | 0.8412 | |
| 144 | P | A | 0.2619 | |
| 145 | V | A | 1.1918 | |
| 146 | G | A | -0.2913 | |
| 147 | D | A | -1.3386 | |
| 148 | Q | A | 0.0000 | |
| 149 | P | A | -0.8857 | |
| 150 | P | A | -0.7207 | |
| 151 | D | A | -1.2689 | |
| 152 | I | A | 0.0000 | |
| 153 | E | A | -1.9304 | |
| 154 | Y | A | -0.7989 | |
| 155 | Q | A | -1.0882 | |
| 156 | I | A | 0.0000 | |
| 157 | R | A | -1.6538 | |
| 158 | D | A | -1.5743 | |
| 159 | M | A | 0.0000 | |
| 160 | I | A | 0.0000 | |
| 161 | M | A | -1.0298 | |
| 162 | Q | A | -0.9629 | |
| 163 | F | A | 0.0000 | |
| 164 | I | A | 0.0000 | |
| 165 | T | A | -0.9538 | |
| 166 | R | A | -1.3609 | |
| 167 | E | A | -2.1216 | |
| 168 | N | A | -1.6160 | |
| 169 | C | A | 0.0000 | |
| 170 | L | A | 0.0000 | |
| 171 | I | A | 0.0000 | |
| 172 | L | A | 0.0000 | |
| 173 | A | A | 0.0000 | |
| 174 | V | A | 0.0000 | |
| 175 | T | A | 0.0000 | |
| 176 | P | A | -0.6848 | |
| 177 | A | A | -1.4343 | |
| 178 | N | A | -2.0686 | |
| 179 | T | A | -1.8119 | |
| 180 | D | A | -2.4675 | |
| 181 | L | A | 0.0000 | |
| 182 | A | A | -1.4164 | |
| 183 | N | A | -2.3575 | |
| 184 | S | A | 0.0000 | |
| 185 | D | A | -2.0377 | |
| 186 | A | A | 0.0000 | |
| 187 | L | A | 0.0000 | |
| 188 | K | A | -2.8426 | |
| 189 | L | A | -1.8659 | |
| 190 | A | A | 0.0000 | |
| 191 | K | A | -2.3805 | |
| 192 | E | A | -2.5320 | |
| 193 | V | A | -1.4834 | |
| 194 | D | A | 0.0000 | |
| 195 | P | A | -1.5964 | |
| 196 | Q | A | -1.8840 | |
| 197 | G | A | 0.0000 | |
| 198 | L | A | -0.0035 | |
| 199 | R | A | -0.4841 | |
| 200 | T | A | 0.0000 | |
| 201 | I | A | 0.0000 | |
| 202 | G | A | 0.0000 | |
| 203 | V | A | 0.0000 | |
| 204 | I | A | 0.0000 | |
| 205 | T | A | 0.0000 | |
| 206 | K | A | -0.8745 | |
| 207 | L | A | 0.0000 | |
| 208 | D | A | -1.8362 | |
| 209 | L | A | -0.3668 | |
| 210 | M | A | -1.7779 | |
| 211 | D | A | -3.0039 | |
| 212 | E | A | -3.0098 | |
| 213 | G | A | -2.0235 | |
| 214 | T | A | -2.0657 | |
| 215 | D | A | -2.5059 | |
| 216 | A | A | 0.0000 | |
| 217 | R | A | -2.0376 | |
| 218 | D | A | -2.5185 | |
| 219 | V | A | 0.0000 | |
| 220 | L | A | 0.0000 | |
| 221 | E | A | -1.7756 | |
| 222 | N | A | -1.5930 | |
| 223 | K | A | -2.0536 | |
| 224 | L | A | -0.4961 | |
| 225 | L | A | -0.1734 | |
| 226 | P | A | -1.2295 | |
| 227 | L | A | 0.0000 | |
| 228 | R | A | -0.8079 | |
| 229 | R | A | -0.4680 | |
| 230 | G | A | -0.5799 | |
| 231 | Y | A | 0.0000 | |
| 232 | V | A | 0.0000 | |
| 233 | G | A | 0.0000 | |
| 234 | V | A | 0.0000 | |
| 235 | V | A | -0.3122 | |
| 236 | N | A | -0.6200 | |
| 237 | R | A | 0.0000 | |
| 238 | S | A | -1.8228 | |
| 239 | Q | A | -2.8601 | |
| 240 | K | A | -3.4703 | |
| 241 | D | A | -3.1469 | |
| 242 | I | A | -3.0596 | |
| 243 | D | A | -3.5159 | |
| 244 | G | A | -3.2810 | |
| 245 | K | A | -3.7112 | |
| 246 | K | A | -3.3694 | |
| 247 | D | A | -3.1869 | |
| 248 | I | A | -1.9548 | |
| 249 | K | A | -1.9476 | |
| 250 | A | A | -1.1475 | |
| 251 | A | A | 0.0000 | |
| 252 | M | A | -0.5234 | |
| 253 | L | A | 0.0655 | |
| 254 | A | A | -0.2356 | |
| 255 | E | A | 0.0000 | |
| 256 | R | A | -0.9413 | |
| 257 | K | A | -1.4032 | |
| 258 | F | A | -0.9019 | |
| 259 | F | A | 0.0000 | |
| 260 | L | A | -0.7691 | |
| 261 | S | A | -0.7774 | |
| 262 | H | A | -1.2810 | |
| 263 | P | A | -1.0239 | |
| 264 | A | A | 0.0000 | |
| 265 | Y | A | 0.0000 | |
| 266 | R | A | -2.4347 | |
| 267 | H | A | -2.1376 | |
| 268 | I | A | -1.8860 | |
| 269 | A | A | 0.0000 | |
| 270 | D | A | -2.9634 | |
| 271 | R | A | -2.7731 | |
| 272 | M | A | 0.0000 | |
| 273 | G | A | 0.0000 | |
| 274 | T | A | 0.0000 | |
| 275 | P | A | -1.0846 | |
| 276 | H | A | -1.6352 | |
| 277 | L | A | 0.0000 | |
| 278 | Q | A | -1.1684 | |
| 279 | K | A | -2.1240 | |
| 280 | V | A | -1.5013 | |
| 281 | L | A | 0.0000 | |
| 282 | N | A | -1.5576 | |
| 283 | Q | A | -2.0285 | |
| 284 | Q | A | -1.1356 | |
| 285 | L | A | 0.0000 | |
| 286 | T | A | 0.0000 | |
| 287 | N | A | -1.1664 | |
| 288 | H | A | 0.0000 | |
| 289 | I | A | 0.0000 | |
| 290 | R | A | -1.2917 | |
| 291 | D | A | -2.2464 | |
| 292 | T | A | -1.8458 | |
| 293 | L | A | 0.0000 | |
| 294 | P | A | -2.0078 | |
| 295 | N | A | -2.8157 | |
| 296 | F | A | 0.0000 | |
| 297 | R | A | -2.6224 | |
| 298 | N | A | -3.1784 | |
| 299 | K | A | -2.9829 | |
| 300 | L | A | 0.0000 | |
| 301 | Q | A | -1.9670 | |
| 302 | G | A | -1.5049 | |
| 303 | Q | A | -1.2465 | |
| 304 | L | A | 0.0000 | |
| 305 | L | A | -0.0237 | |
| 306 | S | A | -0.5745 | |
| 307 | I | A | -0.9624 | |
| 308 | E | A | -1.6920 | |
| 309 | H | A | -2.4178 | |
| 310 | E | A | -2.8161 | |
| 311 | V | A | 0.0000 | |
| 312 | E | A | -3.4637 | |
| 313 | A | A | -2.2919 | |
| 314 | F | A | -2.2428 | |
| 315 | K | A | -3.0341 | |
| 316 | N | A | -2.8026 | |
| 317 | F | A | -2.0576 | |
| 318 | K | A | -3.1442 | |
| 319 | P | A | -2.6764 | |
| 320 | E | A | -3.2045 | |
| 321 | D | A | -2.9809 | |
| 322 | P | A | -2.5350 | |
| 323 | T | A | -2.1250 | |
| 324 | R | A | -3.5081 | |
| 325 | K | A | -3.0501 | |
| 326 | T | A | -2.0556 | |
| 327 | K | A | -2.6772 | |
| 328 | A | A | -1.8589 | |
| 329 | L | A | 0.0000 | |
| 330 | L | A | -1.1567 | |
| 331 | Q | A | -1.8542 | |
| 332 | M | A | -1.0575 | |
| 333 | V | A | 0.0000 | |
| 334 | Q | A | -1.5207 | |
| 335 | Q | A | -1.2646 | |
| 336 | F | A | 0.0000 | |
| 337 | A | A | 0.0000 | |
| 338 | V | A | -0.6287 | |
| 339 | D | A | -1.3810 | |
| 340 | F | A | 0.0000 | |
| 341 | E | A | -2.1258 | |
| 342 | K | A | -2.4502 | |
| 343 | R | A | -2.0097 | |
| 344 | I | A | -1.9777 | |
| 345 | E | A | -2.7022 | |
| 346 | G | A | -2.1515 | |
| 347 | S | A | -1.8592 | |
| 348 | G | A | -2.1420 | |
| 349 | D | A | -2.3921 | |
| 350 | Q | A | -1.8062 | |
| 351 | V | A | -0.1027 | |
| 352 | D | A | -1.1430 | |
| 353 | T | A | 0.0068 | |
| 354 | L | A | 0.6860 | |
| 355 | E | A | -0.6968 | |
| 356 | L | A | 0.3008 | |
| 357 | S | A | -0.6875 | |
| 358 | G | A | 0.0000 | |
| 359 | G | A | 0.0000 | |
| 360 | A | A | -1.1228 | |
| 361 | K | A | -1.0931 | |
| 362 | I | A | 0.0000 | |
| 363 | N | A | -1.9473 | |
| 364 | R | A | -2.0220 | |
| 365 | I | A | 0.0000 | |
| 366 | F | A | 0.0000 | |
| 367 | H | A | -1.8834 | |
| 368 | E | A | -1.8096 | |
| 369 | R | A | -1.9061 | |
| 370 | F | A | 0.0000 | |
| 371 | P | A | -1.4451 | |
| 372 | F | A | 0.0000 | |
| 373 | E | A | -1.6320 | |
| 374 | I | A | 0.0000 | |
| 375 | V | A | -0.5841 | |
| 376 | K | A | -1.7855 | |
| 377 | M | A | -1.5896 | |
| 378 | E | A | -2.6200 | |
| 379 | F | A | -1.6832 | |
| 380 | N | A | -2.9156 | |
| 381 | E | A | -3.4533 | |
| 382 | K | A | -3.7152 | |
| 383 | E | A | -3.8880 | |
| 384 | L | A | -2.4445 | |
| 385 | R | A | -2.8185 | |
| 386 | R | A | -2.4362 | |
| 387 | E | A | -1.8926 | |
| 388 | I | A | 0.0000 | |
| 389 | S | A | 0.0000 | |
| 390 | Y | A | -0.2090 | |
| 391 | A | A | -0.6398 | |
| 392 | I | A | 0.0000 | |
| 393 | K | A | -1.3892 | |
| 394 | N | A | -1.4279 | |
| 395 | I | A | -0.3936 | |
| 396 | H | A | -0.5970 | |
| 397 | G | A | -0.8119 | |
| 398 | I | A | 0.5450 | |
| 399 | R | A | -0.9838 | |
| 400 | T | A | -0.2054 | |
| 401 | G | A | 0.3856 | |
| 402 | L | A | 1.9811 | |
| 403 | F | A | 2.2906 | |
| 404 | T | A | 0.0000 | |
| 405 | P | A | 0.2425 | |
| 406 | D | A | -0.5617 | |
| 407 | M | A | 0.0139 | |
| 408 | A | A | 0.0000 | |
| 409 | F | A | 0.0000 | |
| 410 | E | A | -1.3429 | |
| 411 | A | A | -1.0626 | |
| 412 | I | A | 0.0000 | |
| 413 | V | A | 0.0000 | |
| 414 | K | A | -1.2812 | |
| 415 | K | A | -1.3839 | |
| 416 | Q | A | 0.0000 | |
| 417 | I | A | 0.0000 | |
| 418 | V | A | -0.2718 | |
| 419 | K | A | -1.1054 | |
| 420 | L | A | 0.0000 | |
| 421 | K | A | -0.6755 | |
| 422 | G | A | -0.9399 | |
| 423 | P | A | 0.0000 | |
| 424 | S | A | 0.0000 | |
| 425 | L | A | -0.8319 | |
| 426 | K | A | -1.3773 | |
| 427 | S | A | 0.0000 | |
| 428 | V | A | 0.0000 | |
| 429 | D | A | -1.2588 | |
| 430 | L | A | -0.7095 | |
| 431 | V | A | 0.0000 | |
| 432 | M | A | -0.9447 | |
| 433 | Q | A | -1.1078 | |
| 434 | E | A | -0.8450 | |
| 435 | L | A | 0.0000 | |
| 436 | I | A | -1.0438 | |
| 437 | N | A | -1.2245 | |
| 438 | T | A | 0.0000 | |
| 439 | V | A | 0.0000 | |
| 440 | K | A | -2.4462 | |
| 441 | K | A | -2.6123 | |
| 442 | C | A | 0.0000 | |
| 443 | T | A | 0.0000 | |
| 444 | K | A | -2.8699 | |
| 445 | R | A | -2.3370 | |
| 446 | L | A | 0.0000 | |
| 447 | A | A | -1.5493 | |
| 448 | N | A | -1.6233 | |
| 449 | F | A | -1.3261 | |
| 450 | P | A | -1.3751 | |
| 451 | R | A | -2.0701 | |
| 452 | L | A | 0.0000 | |
| 453 | C | A | -2.0872 | |
| 454 | E | A | -2.8025 | |
| 455 | E | A | 0.0000 | |
| 456 | T | A | 0.0000 | |
| 457 | E | A | -2.4585 | |
| 458 | R | A | -2.9465 | |
| 459 | I | A | 0.0000 | |
| 460 | V | A | 0.0000 | |
| 461 | A | A | -2.2128 | |
| 462 | N | A | -2.9001 | |
| 463 | H | A | -2.2739 | |
| 464 | I | A | 0.0000 | |
| 465 | R | A | -3.2782 | |
| 466 | E | A | -3.4814 | |
| 467 | R | A | -2.7193 | |
| 468 | E | A | -2.6573 | |
| 469 | G | A | -2.7344 | |
| 470 | K | A | -2.9841 | |
| 471 | T | A | 0.0000 | |
| 472 | K | A | -1.8355 | |
| 473 | D | A | -2.1327 | |
| 474 | Q | A | -1.1269 | |
| 475 | V | A | 0.0000 | |
| 476 | L | A | 0.2338 | |
| 477 | L | A | 0.8852 | |
| 478 | L | A | 0.6939 | |
| 479 | I | A | 0.0000 | |
| 480 | D | A | 0.1959 | |
| 481 | I | A | 1.6090 | |
| 482 | Q | A | 0.8533 | |
| 483 | V | A | 0.3997 | |
| 484 | S | A | 0.5755 | |
| 485 | Y | A | 1.2135 | |
| 486 | I | A | 0.3000 | |
| 487 | N | A | -0.6890 | |
| 488 | T | A | -1.1643 | |
| 489 | N | A | -2.2070 | |
| 490 | H | A | -2.3782 | |
| 491 | E | A | -3.1359 | |
| 492 | D | A | -2.8679 | |
| 493 | F | A | 0.0000 | |
| 494 | I | A | -0.8567 | |
| 495 | G | A | -0.5795 | |
| 496 | F | A | 0.0319 | |
| 497 | A | A | -0.6330 | |
| 498 | N | A | -1.6088 | |
| 499 | A | A | 0.0000 | |
| 500 | Q | A | -1.8971 | |
| 501 | Q | A | -2.1390 | |
| 502 | R | A | -1.9938 | |
| 503 | S | A | 0.0000 | |
| 504 | S | A | -1.9003 | |
| 505 | Q | A | -1.9094 | |
| 506 | V | A | -0.5905 | |
| 507 | H | A | -2.0069 | |
| 508 | K | A | -2.4463 | |
| 509 | K | A | -2.0600 | |
| 510 | S | A | -1.1399 | |
| 511 | T | A | -0.3335 | |
| 512 | I | A | 0.5050 | |
| 513 | G | A | -0.7531 | |
| 514 | N | A | -1.7938 | |
| 515 | Q | A | -2.0463 | |
| 516 | G | A | -1.6624 | |
| 517 | T | A | -0.9913 | |
| 518 | N | A | -0.9541 | |
| 519 | L | A | 0.6272 | |
| 520 | P | A | -0.2576 | |
| 521 | P | A | -0.9376 | |
| 522 | S | A | -1.1507 | |
| 523 | R | A | -1.8749 | |
| 524 | Q | A | -1.1930 | |
| 525 | I | A | 1.1060 | |
| 526 | V | A | 1.0172 | |
| 527 | I | A | 0.3437 | |
| 528 | R | A | -0.3156 | |
| 529 | K | A | -0.6255 | |
| 530 | G | A | -0.3228 | |
| 531 | W | A | 0.3528 | |
| 532 | L | A | 0.0000 | |
| 533 | T | A | -0.8154 | |
| 534 | V | A | 0.0000 | |
| 535 | S | A | -0.4824 | |
| 536 | N | A | 0.0432 | |
| 537 | I | A | -0.1184 | |
| 538 | G | A | 0.7653 | |
| 539 | I | A | 1.6935 | |
| 540 | M | A | 1.0611 | |
| 541 | K | A | -0.8175 | |
| 542 | G | A | -0.6729 | |
| 543 | G | A | -0.7288 | |
| 544 | S | A | -1.0580 | |
| 545 | K | A | -1.9445 | |
| 546 | G | A | -1.1398 | |
| 547 | Y | A | -1.1997 | |
| 548 | W | A | -1.3051 | |
| 549 | F | A | 0.0000 | |
| 550 | V | A | 0.0000 | |
| 551 | L | A | 0.0000 | |
| 552 | T | A | -0.4300 | |
| 553 | A | A | -1.0411 | |
| 554 | E | A | -2.0198 | |
| 555 | S | A | -1.1310 | |
| 556 | L | A | 0.0000 | |
| 557 | S | A | 0.0000 | |
| 558 | W | A | 0.0000 | |
| 559 | Y | A | -3.2018 | |
| 560 | K | A | -4.0501 | |
| 561 | D | A | -3.5828 | |
| 562 | D | A | -3.6867 | |
| 563 | E | A | -4.2712 | |
| 564 | E | A | -4.2010 | |
| 565 | K | A | -4.5392 | |
| 566 | E | A | -4.7869 | |
| 567 | K | A | -3.7512 | |
| 568 | K | A | -2.5432 | |
| 569 | Y | A | -0.5478 | |
| 570 | M | A | 0.2230 | |
| 571 | L | A | 0.0000 | |
| 572 | P | A | -1.1250 | |
| 573 | L | A | 0.0000 | |
| 574 | D | A | -2.6316 | |
| 575 | N | A | -2.2620 | |
| 576 | L | A | 0.0000 | |
| 577 | K | A | -0.9555 | |
| 578 | V | A | 0.0000 | |
| 579 | R | A | -1.5443 | |
| 580 | D | A | -2.3407 | |
| 581 | V | A | -2.0795 | |
| 582 | E | A | -2.8379 | |
| 583 | K | A | -2.4687 | |
| 584 | G | A | -0.6332 | |
| 585 | F | A | 1.4904 | |
| 586 | M | A | 1.3678 | |
| 587 | S | A | 0.0269 | |
| 588 | S | A | -0.7524 | |
| 589 | K | A | -1.7453 | |
| 590 | H | A | -2.3596 | |
| 591 | V | A | -1.6031 | |
| 592 | F | A | 0.0000 | |
| 593 | A | A | 0.0000 | |
| 594 | L | A | 0.0000 | |
| 595 | F | A | -1.7045 | |
| 596 | N | A | -2.8296 | |
| 597 | T | A | -2.3087 | |
| 598 | E | A | -3.2601 | |
| 599 | Q | A | -3.6600 | |
| 600 | R | A | -4.2980 | |
| 601 | N | A | -4.2856 | |
| 602 | V | A | 0.0000 | |
| 603 | Y | A | -1.8270 | |
| 604 | K | A | -2.9361 | |
| 605 | D | A | -3.3908 | |
| 606 | Y | A | -2.5988 | |
| 607 | R | A | -3.8957 | |
| 608 | S | A | -2.0717 | |
| 609 | L | A | 0.0000 | |
| 610 | E | A | -0.7147 | |
| 611 | L | A | 0.0000 | |
| 612 | A | A | 0.0000 | |
| 613 | C | A | 0.0000 | |
| 614 | D | A | -2.5427 | |
| 615 | S | A | -2.3661 | |
| 616 | Q | A | -2.4109 | |
| 617 | E | A | -3.1740 | |
| 618 | D | A | -2.7112 | |
| 619 | V | A | 0.0000 | |
| 620 | D | A | -2.0522 | |
| 621 | S | A | -1.7060 | |
| 622 | W | A | 0.0000 | |
| 623 | K | A | -1.2756 | |
| 624 | A | A | 0.0000 | |
| 625 | S | A | 0.0000 | |
| 626 | L | A | 0.0000 | |
| 627 | L | A | -0.7315 | |
| 628 | R | A | -1.7040 | |
| 629 | A | A | -0.9551 | |
| 630 | G | A | -1.3277 | |
| 631 | V | A | 0.0000 | |
| 632 | Y | A | -0.0433 | |
| 633 | P | A | -1.1877 | |
| 634 | D | A | -1.1976 | |
| 635 | K | A | -2.0521 | |
| 636 | S | A | -0.8534 | |
| 637 | F | A | 0.2867 | |
| 638 | T | A | -1.0968 | |
| 639 | E | A | -3.0002 | |
| 640 | N | A | -3.4029 | |
| 641 | D | A | -4.3305 | |
| 642 | E | A | -4.2857 | |
| 643 | N | A | -3.4081 | |
| 644 | G | A | -2.7929 | |
| 645 | Q | A | -2.7746 | |
| 646 | A | A | -2.1922 | |
| 647 | E | A | -2.6973 | |
| 648 | N | A | -2.0484 | |
| 649 | F | A | -0.7438 | |
| 650 | S | A | -0.7705 | |
| 651 | M | A | -1.0726 | |
| 652 | D | A | -1.9134 | |
| 653 | P | A | -2.0360 | |
| 654 | Q | A | -2.4636 | |
| 655 | L | A | -2.0212 | |
| 656 | E | A | -2.4882 | |
| 657 | R | A | -2.8247 | |
| 658 | Q | A | -1.4653 | |
| 659 | V | A | 0.0000 | |
| 660 | E | A | -1.2552 | |
| 661 | T | A | 0.0000 | |
| 662 | I | A | 0.0000 | |
| 663 | R | A | -1.0247 | |
| 664 | N | A | -0.7824 | |
| 665 | L | A | 0.0000 | |
| 666 | V | A | 0.0000 | |
| 667 | D | A | -0.7364 | |
| 668 | S | A | -0.6617 | |
| 669 | Y | A | 0.0000 | |
| 670 | M | A | 0.0000 | |
| 671 | S | A | -1.0601 | |
| 672 | I | A | 0.0000 | |
| 673 | I | A | 0.0000 | |
| 674 | N | A | -1.3919 | |
| 675 | K | A | -2.2888 | |
| 676 | C | A | -1.2599 | |
| 677 | I | A | 0.0000 | |
| 678 | R | A | -2.2027 | |
| 679 | D | A | -2.4441 | |
| 680 | L | A | -1.1703 | |
| 681 | I | A | 0.0000 | |
| 682 | P | A | 0.0000 | |
| 683 | K | A | -2.0842 | |
| 684 | T | A | 0.0000 | |
| 685 | I | A | 0.0000 | |
| 686 | M | A | -0.8370 | |
| 687 | H | A | -1.4884 | |
| 688 | L | A | -1.1323 | |
| 689 | M | A | 0.0000 | |
| 690 | I | A | 0.0000 | |
| 691 | N | A | -1.6703 | |
| 692 | N | A | -1.6710 | |
| 693 | V | A | 0.0000 | |
| 694 | K | A | -1.7594 | |
| 695 | D | A | -2.8540 | |
| 696 | F | A | -1.8592 | |
| 697 | I | A | 0.0000 | |
| 698 | N | A | -2.3202 | |
| 699 | S | A | -1.9122 | |
| 700 | E | A | -1.9323 | |
| 701 | L | A | 0.0000 | |
| 702 | L | A | -0.3279 | |
| 703 | A | A | -0.4095 | |
| 704 | Q | A | -0.7615 | |
| 705 | L | A | 0.0000 | |
| 706 | Y | A | -0.5821 | |
| 707 | S | A | -0.8833 | |
| 708 | S | A | -1.6397 | |
| 709 | E | A | -2.6096 | |
| 710 | D | A | -2.5132 | |
| 711 | Q | A | -2.3525 | |
| 712 | N | A | -2.6983 | |
| 713 | T | A | -2.1670 | |
| 714 | L | A | 0.0000 | |
| 715 | M | A | 0.0000 | |
| 716 | E | A | -2.2320 | |
| 717 | E | A | -1.4067 | |
| 718 | S | A | -0.9874 | |
| 719 | V | A | -0.1220 | |
| 720 | E | A | -2.2942 | |
| 721 | Q | A | -2.3690 | |
| 722 | A | A | -2.1956 | |
| 723 | Q | A | -3.2110 | |
| 724 | R | A | -3.8788 | |
| 725 | R | A | -3.1640 | |
| 726 | D | A | -3.5935 | |
| 727 | E | A | -3.7086 | |
| 728 | M | A | -2.3181 | |
| 729 | L | A | -2.4197 | |
| 730 | R | A | -2.4441 | |
| 731 | M | A | -1.4223 | |
| 732 | Y | A | -1.4067 | |
| 733 | Q | A | -2.2189 | |
| 734 | A | A | -1.6156 | |
| 735 | L | A | 0.0000 | |
| 736 | K | A | -2.1416 | |
| 737 | E | A | -2.4335 | |
| 738 | A | A | 0.0000 | |
| 739 | L | A | -1.4660 | |
| 740 | A | A | -1.1039 | |
| 741 | I | A | -1.1953 | |
| 742 | I | A | 0.0000 | |
| 743 | G | A | -1.5909 | |
| 744 | D | A | -2.0249 | |
| 745 | I | A | -1.3576 | |
| 746 | N | A | -1.2252 | |
| 747 | T | A | -0.2049 | |
| 748 | V | A | 1.5888 | |
| 749 | T | A | 0.8910 | |
| 750 | V | A | 1.9047 | |
| 751 | S | A | 0.5089 | |
| 752 | T | A | -0.0664 | |
| 753 | P | A | -0.1652 | |
| 754 | A | A | -0.3569 | |
| 755 | P | A | -0.3819 | |
| 756 | P | A | -0.5879 | |
| 757 | P | A | -0.9945 | |
| 758 | V | A | -1.4142 | |
| 759 | D | A | -2.3916 | |
| 760 | D | A | -2.2711 | |
| 761 | S | A | -1.0073 | |
| 762 | W | A | 0.0109 | |
| 763 | L | A | 0.0046 | |
| 764 | Q | A | -1.3353 | |
| 765 | H | A | -1.6105 | |
| 766 | S | A | -1.8152 | |
| 767 | R | A | -3.1733 | |
| 768 | R | A | -3.2683 | |
| 769 | S | A | -1.8588 | |
| 770 | P | A | -1.2490 | |
| 771 | P | A | -0.8793 | |
| 772 | P | A | -0.6399 | |
| 773 | S | A | -0.5701 | |
| 774 | P | A | -0.6283 | |
| 775 | T | A | -0.7537 | |
| 776 | T | A | -1.4109 | |
| 777 | Q | A | -2.5342 | |
| 778 | R | A | -3.0321 | |
| 779 | R | A | -2.3460 | |
| 780 | L | A | 0.4348 | |
| 781 | T | A | 0.8613 | |
| 782 | L | A | 1.7724 | |
| 783 | S | A | 0.6603 | |
| 784 | A | A | 0.5366 | |
| 785 | P | A | 0.6147 | |
| 786 | L | A | 0.8758 | |
| 787 | P | A | -0.5004 | |
| 788 | R | A | -1.7570 | |
| 789 | P | A | -1.0980 | |
| 790 | A | A | -0.8262 | |
| 791 | S | A | -1.0161 | |
| 792 | S | A | -1.3307 | |
| 793 | R | A | -2.2767 | |
| 794 | G | A | -1.5836 | |
| 795 | P | A | -0.9283 | |
| 796 | A | A | -0.3068 | |
| 797 | P | A | 0.1448 | |
| 798 | A | A | 0.8008 | |
| 799 | I | A | 1.8164 | |
| 800 | P | A | 0.5191 | |
| 801 | S | A | -0.1844 | |
| 802 | P | A | -0.7960 | |
| 803 | G | A | -0.9975 | |
| 804 | P | A | -1.1405 | |
| 805 | H | A | -1.4459 | |
| 806 | S | A | -0.9696 | |
| 807 | G | A | -0.8910 | |
| 808 | A | A | -0.2053 | |
| 809 | P | A | -0.0990 | |
| 810 | P | A | 0.6326 | |
| 811 | V | A | 1.6934 | |
| 812 | P | A | 0.9838 | |
| 813 | F | A | 1.1573 | |
| 814 | R | A | -1.0230 | |
| 815 | P | A | -0.7352 | |
| 816 | G | A | -0.5643 | |
| 817 | P | A | -0.0952 | |
| 818 | L | A | 1.3435 | |
| 819 | P | A | 0.6655 | |
| 820 | P | A | 0.6635 | |
| 821 | F | A | 1.5113 | |
| 822 | P | A | -0.1147 | |
| 823 | N | A | -1.3548 | |
| 824 | S | A | -1.2985 | |
| 825 | S | A | -1.4773 | |
| 826 | D | A | -1.9715 | |
| 827 | S | A | -0.6260 | |
| 828 | Y | A | 0.5462 | |
| 829 | G | A | -0.1693 | |
| 830 | A | A | -0.1791 | |
| 831 | P | A | -0.3620 | |
| 832 | P | A | -0.5712 | |
| 833 | Q | A | -0.6099 | |
| 834 | V | A | 0.6758 | |
| 835 | P | A | -0.3537 | |
| 836 | S | A | -1.0402 | |
| 837 | R | A | -2.1692 | |
| 838 | P | A | -1.7429 | |
| 839 | T | A | -1.5542 | |
| 840 | R | A | -2.2733 | |
| 841 | A | A | -1.1009 | |
| 842 | P | A | -0.6448 | |
| 843 | P | A | -0.2851 | |
| 844 | S | A | 0.3720 | |
| 845 | V | A | 1.1484 | |
| 846 | P | A | -0.3326 | |
| 847 | S | A | -1.3713 | |
| 848 | R | A | -2.7814 | |
| 849 | R | A | -3.0506 | |
| 850 | P | A | -1.8822 | |
| 851 | P | A | -1.2915 | |
| 852 | P | A | -0.8531 | |
| 853 | S | A | -0.8066 | |
| 854 | P | A | -0.9683 | |
| 855 | T | A | -1.2405 | |
| 856 | R | A | -1.8729 | |
| 857 | P | A | -0.4371 | |
| 858 | T | A | 0.6692 | |
| 859 | I | A | 2.1716 | |
| 860 | I | A | 2.1837 | |
| 861 | R | A | -0.3404 | |
| 862 | P | A | -0.2048 | |
| 863 | L | A | 0.2933 | |
| 864 | E | A | -1.3316 | |
| 865 | S | A | -0.2869 | |
| 866 | S | A | 0.3691 | |
| 867 | L | A | 1.5276 | |
| 868 | L | A | 1.2656 | |
| 869 | D | A | -0.6624 |
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 | -0.7836 | 6.2279 | View | CSV | PDB |
| 4.5 | -0.8651 | 6.2279 | View | CSV | PDB |
| 5.0 | -0.9638 | 6.2279 | View | CSV | PDB |
| 5.5 | -1.0624 | 6.2279 | View | CSV | PDB |
| 6.0 | -1.1427 | 6.2279 | View | CSV | PDB |
| 6.5 | -1.1919 | 6.2279 | View | CSV | PDB |
| 7.0 | -1.2091 | 6.2279 | View | CSV | PDB |
| 7.5 | -1.2032 | 6.2279 | View | CSV | PDB |
| 8.0 | -1.1832 | 6.2279 | View | CSV | PDB |
| 8.5 | -1.1518 | 6.2279 | View | CSV | PDB |
| 9.0 | -1.1079 | 6.2279 | 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