| Chain sequence(s) |
A: KFPIYTIPDKLGPWSPIDIHHLSCPNNLVVEDEGCTNLSGFSYMELKVGYISAIKMNGFTCTGVVTEAETVTTTFKRKHFRPTPDACRAAYNWKMAGDPRYEESLHNPYPDVKTTKESLVIISPSVADLDPYDRSLHSRVFPGGNCSGVAVSSTYCSTNHDYTIWMPENPRLGMSCDIFTNSRGKRASKGSETCGFVDERGLYKSLKGACKLKLCGVLGLRLMDGTWVAMQTSNETKWCPPGQLVNLHDFRSDEIEHLVVEELVKKREECLDALESIMTTKSVSFRRLSHLRKLVPGFGKAYTIFNKTLMEADAHYKSVRTWNEIIPSKGCLRVGGRCHPHVNGVFFNGIILGPDGNVLIPEMQSSLLQQHMELLVSSVIPLMHPLADP
C: KFPIYTIPDKLGPWSPIDIHHLSCPNNLVVEDEGCTNLSGFSYMELKVGYISAIKMNGFTCTGVVTEAETVTTTFKRKHFRPTPDACRAAYNWKMAGDPRYEESLHNPYPDVKTTKESLVIISPSVADLDPYDRSLHSRVFPGGNCSGVAVSSTYCSTNHDYTIWMPENPRLGMSCDIFTNSRGKRASKGSETCGFVDERGLYKSLKGACKLKLCGVLGLRLMDGTWVAMQTSNETKWCPPGQLVNLHDFRSDEIEHLVVEELVKKREECLDALESIMTTKSVSFRRLSHLRKLVPGFGKAYTIFNKTLMEADAHYKSVRTWNEIIPSKGCLRVGGRCHPHVNGVFFNGIILGPDGNVLIPEMQSSLLQQHMELLVSSVIPLMHPLADP B: KFPIYTIPDKLGPWSPIDIHHLSCPNNLVVEDEGCTNLSGFSYMELKVGYISAIKMNGFTCTGVVTEAETVTTTFKRKHFRPTPDACRAAYNWKMAGDPRYEESLHNPYPDVKTTKESLVIISPSVADLDPYDRSLHSRVFPGGNCSGVAVSSTYCSTNHDYTIWMPENPRLGMSCDIFTNSRGKRASKGSETCGFVDERGLYKSLKGACKLKLCGVLGLRLMDGTWVAMQTSNETKWCPPGQLVNLHDFRSDEIEHLVVEELVKKREECLDALESIMTTKSVSFRRLSHLRKLVPGFGKAYTIFNKTLMEADAHYKSVRTWNEIIPSKGCLRVGGRCHPHVNGVFFNGIILGPDGNVLIPEMQSSLLQQHMELLVSSVIPLMHPLADP input PDB |
| Selected Chain(s) | A,B,C |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| 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 all chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max 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 (00:21:06)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/44e6aaf36326f9f/tmp/folded.pdb (00:21:06)
[INFO] Main: Simulation completed successfully. (00:27:19)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 1 | K | A | -1.8147 | |
| 2 | F | A | -0.3755 | |
| 3 | P | A | -0.1829 | |
| 4 | I | A | 0.5255 | |
| 5 | Y | A | 0.0000 | |
| 6 | T | A | 0.0000 | |
| 7 | I | A | 0.0000 | |
| 8 | P | A | 0.0000 | |
| 9 | D | A | -1.8855 | |
| 10 | K | A | -1.9182 | |
| 11 | L | A | -0.7983 | |
| 12 | G | A | 0.0000 | |
| 13 | P | A | 0.0208 | |
| 14 | W | A | 0.2427 | |
| 15 | S | A | 0.1368 | |
| 16 | P | A | 0.1629 | |
| 17 | I | A | 0.2511 | |
| 18 | D | A | 0.0000 | |
| 19 | I | A | 0.0000 | |
| 20 | H | A | -0.5826 | |
| 21 | H | A | -0.7599 | |
| 22 | L | A | 0.0000 | |
| 23 | S | A | -0.6039 | |
| 24 | C | A | 0.0000 | |
| 25 | P | A | -0.5822 | |
| 26 | N | A | -0.6537 | |
| 27 | N | A | -0.0780 | |
| 28 | L | A | 0.4172 | |
| 29 | V | A | 1.2987 | |
| 30 | V | A | -0.0241 | |
| 31 | E | A | -1.9131 | |
| 32 | D | A | -2.2380 | |
| 33 | E | A | -2.5626 | |
| 34 | G | A | -1.6309 | |
| 35 | C | A | -1.4589 | |
| 36 | T | A | -0.8860 | |
| 37 | N | A | -1.0744 | |
| 38 | L | A | 0.2452 | |
| 39 | S | A | -0.3992 | |
| 40 | G | A | -1.0685 | |
| 41 | F | A | -0.8972 | |
| 42 | S | A | -1.5250 | |
| 43 | Y | A | 0.0000 | |
| 44 | M | A | -0.6836 | |
| 45 | E | A | -0.4626 | |
| 46 | L | A | 0.0000 | |
| 47 | K | A | -1.1314 | |
| 48 | V | A | -0.3441 | |
| 49 | G | A | -0.2799 | |
| 50 | Y | A | 0.2336 | |
| 51 | I | A | 0.0000 | |
| 52 | S | A | -0.0279 | |
| 53 | A | A | -0.0532 | |
| 54 | I | A | -0.1343 | |
| 55 | K | A | -0.8661 | |
| 56 | M | A | -0.8155 | |
| 57 | N | A | -1.0443 | |
| 58 | G | A | 0.0000 | |
| 59 | F | A | 0.0000 | |
| 60 | T | A | 0.0000 | |
| 61 | C | A | 0.0000 | |
| 62 | T | A | 0.0000 | |
| 63 | G | A | 0.0000 | |
| 64 | V | A | -1.0809 | |
| 65 | V | A | -1.8104 | |
| 66 | T | A | 0.0000 | |
| 67 | E | A | -1.8200 | |
| 68 | A | A | 0.0000 | |
| 69 | E | A | -1.3042 | |
| 70 | T | A | -0.4081 | |
| 78 | V | A | 1.7999 | |
| 79 | T | A | 0.5670 | |
| 80 | T | A | -0.0279 | |
| 81 | T | A | 0.0214 | |
| 82 | F | A | 0.8919 | |
| 83 | K | A | -1.4079 | |
| 84 | R | A | -2.1778 | |
| 85 | K | A | -2.5713 | |
| 86 | H | A | -1.4380 | |
| 87 | F | A | -0.8652 | |
| 88 | R | A | -1.0033 | |
| 89 | P | A | -0.4789 | |
| 90 | T | A | -0.7735 | |
| 91 | P | A | -1.0179 | |
| 92 | D | A | -1.8806 | |
| 93 | A | A | -1.0987 | |
| 94 | C | A | 0.0000 | |
| 95 | R | A | -1.4245 | |
| 96 | A | A | -0.8754 | |
| 97 | A | A | 0.0000 | |
| 98 | Y | A | 0.0000 | |
| 99 | N | A | -1.0239 | |
| 100 | W | A | -0.6888 | |
| 101 | K | A | -1.0814 | |
| 102 | M | A | 0.2173 | |
| 103 | A | A | -0.3653 | |
| 104 | G | A | -1.2301 | |
| 105 | D | A | -1.8173 | |
| 106 | P | A | -2.6286 | |
| 107 | R | A | -3.3140 | |
| 108 | Y | A | 0.0000 | |
| 109 | E | A | -3.9551 | |
| 110 | E | A | -3.9795 | |
| 111 | S | A | -2.5346 | |
| 112 | L | A | -2.1212 | |
| 113 | H | A | -2.4226 | |
| 114 | N | A | -2.2294 | |
| 115 | P | A | -0.9297 | |
| 116 | Y | A | 0.1546 | |
| 117 | P | A | 0.0000 | |
| 118 | D | A | -1.8459 | |
| 125 | V | A | 0.6198 | |
| 126 | K | A | -1.7397 | |
| 127 | T | A | -1.3482 | |
| 128 | T | A | -1.5599 | |
| 129 | K | A | -1.4418 | |
| 130 | E | A | -1.8803 | |
| 131 | S | A | 0.0000 | |
| 132 | L | A | 0.1546 | |
| 133 | V | A | 0.5831 | |
| 134 | I | A | 0.4845 | |
| 135 | I | A | 0.3886 | |
| 136 | S | A | -0.1040 | |
| 137 | P | A | -0.3856 | |
| 138 | S | A | -0.1128 | |
| 139 | V | A | -0.0196 | |
| 140 | A | A | 0.0000 | |
| 141 | D | A | -0.7883 | |
| 142 | L | A | 0.0000 | |
| 143 | D | A | 0.0000 | |
| 144 | P | A | -0.9504 | |
| 145 | Y | A | -1.0276 | |
| 146 | D | A | -2.3304 | |
| 147 | R | A | -1.8983 | |
| 148 | S | A | 0.0000 | |
| 149 | L | A | 0.0000 | |
| 150 | H | A | -0.8149 | |
| 151 | S | A | -0.6658 | |
| 152 | R | A | -1.1989 | |
| 153 | V | A | 0.0000 | |
| 154 | F | A | 0.0000 | |
| 155 | P | A | -1.3365 | |
| 156 | G | A | -1.3349 | |
| 157 | G | A | -0.9862 | |
| 158 | N | A | -1.7135 | |
| 159 | C | A | 0.0000 | |
| 160 | S | A | -0.9773 | |
| 161 | G | A | -0.3206 | |
| 162 | V | A | 0.0000 | |
| 163 | A | A | 0.0500 | |
| 164 | V | A | 1.1926 | |
| 165 | S | A | 0.6026 | |
| 166 | S | A | 0.3156 | |
| 167 | T | A | -0.1118 | |
| 168 | Y | A | 0.3139 | |
| 169 | C | A | 0.2006 | |
| 170 | S | A | -0.4999 | |
| 171 | T | A | 0.0000 | |
| 172 | N | A | -1.8824 | |
| 173 | H | A | -1.5944 | |
| 174 | D | A | -2.1263 | |
| 175 | Y | A | -0.8443 | |
| 176 | T | A | 0.0000 | |
| 177 | I | A | 0.0000 | |
| 178 | W | A | 0.0000 | |
| 179 | M | A | 0.0000 | |
| 180 | P | A | 0.0000 | |
| 181 | E | A | -2.2261 | |
| 182 | N | A | -2.6042 | |
| 183 | P | A | -2.0724 | |
| 184 | R | A | -2.2666 | |
| 185 | L | A | -1.2784 | |
| 186 | G | A | -0.9858 | |
| 187 | M | A | -0.3346 | |
| 188 | S | A | -0.4060 | |
| 189 | C | A | -0.3235 | |
| 190 | D | A | -1.5328 | |
| 191 | I | A | 0.0000 | |
| 192 | F | A | -0.4746 | |
| 193 | T | A | -0.9358 | |
| 194 | N | A | -1.9109 | |
| 195 | S | A | -2.1086 | |
| 196 | R | A | -3.0388 | |
| 197 | G | A | -2.1176 | |
| 198 | K | A | -1.7932 | |
| 199 | R | A | -0.8899 | |
| 200 | A | A | 0.0000 | |
| 201 | S | A | -1.4539 | |
| 202 | K | A | -2.1981 | |
| 203 | G | A | -1.7580 | |
| 204 | S | A | -1.7203 | |
| 205 | E | A | -2.3523 | |
| 206 | T | A | -1.5967 | |
| 207 | C | A | 0.0000 | |
| 208 | G | A | 0.0000 | |
| 209 | F | A | 0.0000 | |
| 210 | V | A | -0.7381 | |
| 211 | D | A | 0.0000 | |
| 212 | E | A | -2.8781 | |
| 213 | R | A | -1.6996 | |
| 214 | G | A | -1.1937 | |
| 215 | L | A | -0.3291 | |
| 216 | Y | A | -0.0729 | |
| 217 | K | A | -0.1872 | |
| 218 | S | A | 0.0000 | |
| 219 | L | A | -0.7370 | |
| 220 | K | A | -1.6972 | |
| 221 | G | A | -1.5102 | |
| 222 | A | A | -0.8680 | |
| 223 | C | A | -0.5925 | |
| 224 | K | A | -0.6924 | |
| 225 | L | A | 0.0000 | |
| 226 | K | A | -0.5984 | |
| 227 | L | A | 0.0000 | |
| 228 | C | A | -0.0124 | |
| 229 | G | A | -0.1773 | |
| 230 | V | A | 0.3628 | |
| 231 | L | A | 0.1309 | |
| 232 | G | A | 0.0000 | |
| 233 | L | A | 0.0000 | |
| 234 | R | A | -0.5816 | |
| 235 | L | A | 0.0000 | |
| 236 | M | A | -0.4859 | |
| 237 | D | A | -0.8143 | |
| 238 | G | A | -0.6220 | |
| 239 | T | A | 0.0000 | |
| 240 | W | A | 0.0000 | |
| 241 | V | A | 0.0000 | |
| 242 | A | A | -0.2226 | |
| 243 | M | A | -0.3308 | |
| 244 | Q | A | -1.2708 | |
| 245 | T | A | -1.3859 | |
| 246 | S | A | -2.2075 | |
| 247 | N | A | -2.6723 | |
| 248 | E | A | -2.8780 | |
| 249 | T | A | -2.1188 | |
| 250 | K | A | -2.1468 | |
| 251 | W | A | -0.6333 | |
| 252 | C | A | 0.0000 | |
| 253 | P | A | -0.5182 | |
| 254 | P | A | -0.7267 | |
| 255 | G | A | -0.4672 | |
| 256 | Q | A | 0.2814 | |
| 257 | L | A | 1.4678 | |
| 258 | V | A | 1.7909 | |
| 259 | N | A | 0.1034 | |
| 260 | L | A | 0.2689 | |
| 261 | H | A | -0.8148 | |
| 262 | D | A | -1.3844 | |
| 263 | F | A | -0.0152 | |
| 264 | R | A | -1.6365 | |
| 265 | S | A | -1.0198 | |
| 266 | D | A | -1.2478 | |
| 267 | E | A | -1.8842 | |
| 268 | I | A | -0.4300 | |
| 269 | E | A | -1.2813 | |
| 270 | H | A | -0.9110 | |
| 271 | L | A | -0.2178 | |
| 272 | V | A | -0.0718 | |
| 273 | V | A | 0.2811 | |
| 274 | E | A | -1.9949 | |
| 275 | E | A | -1.8489 | |
| 276 | L | A | -0.9496 | |
| 277 | V | A | -1.0015 | |
| 278 | K | A | -2.8132 | |
| 279 | K | A | -2.6892 | |
| 280 | R | A | 0.0000 | |
| 281 | E | A | -2.6834 | |
| 282 | E | A | -3.3783 | |
| 283 | C | A | 0.0000 | |
| 284 | L | A | 0.0000 | |
| 285 | D | A | -2.6287 | |
| 286 | A | A | -1.4631 | |
| 287 | L | A | 0.0000 | |
| 288 | E | A | 0.0000 | |
| 289 | S | A | -0.7662 | |
| 290 | I | A | 0.0000 | |
| 291 | M | A | 0.0000 | |
| 292 | T | A | -0.0651 | |
| 293 | T | A | -0.4464 | |
| 294 | K | A | -0.8692 | |
| 295 | S | A | 0.0118 | |
| 296 | V | A | 0.0000 | |
| 297 | S | A | 0.0000 | |
| 298 | F | A | 0.1707 | |
| 299 | R | A | -0.3958 | |
| 300 | R | A | 0.0000 | |
| 301 | L | A | 0.0000 | |
| 302 | S | A | 0.0000 | |
| 303 | H | A | -0.9155 | |
| 304 | L | A | 0.0000 | |
| 305 | R | A | 0.0000 | |
| 306 | K | A | 0.0000 | |
| 307 | L | A | 0.0695 | |
| 308 | V | A | 0.0000 | |
| 309 | P | A | -0.0878 | |
| 310 | G | A | -0.0732 | |
| 311 | F | A | -0.4916 | |
| 312 | G | A | -0.6160 | |
| 313 | K | A | -0.7354 | |
| 314 | A | A | 0.0000 | |
| 315 | Y | A | 0.0000 | |
| 316 | T | A | 0.0000 | |
| 317 | I | A | -0.2083 | |
| 318 | F | A | -0.7223 | |
| 319 | N | A | -1.9501 | |
| 320 | K | A | -1.9231 | |
| 321 | T | A | -0.7660 | |
| 322 | L | A | 0.0000 | |
| 323 | M | A | -0.0358 | |
| 324 | E | A | 0.0000 | |
| 325 | A | A | 0.0000 | |
| 326 | D | A | 0.0000 | |
| 327 | A | A | 0.0000 | |
| 328 | H | A | 0.0000 | |
| 329 | Y | A | 0.0000 | |
| 330 | K | A | -1.2543 | |
| 331 | S | A | -0.8443 | |
| 332 | V | A | 0.0000 | |
| 333 | R | A | -2.0820 | |
| 334 | T | A | -1.5505 | |
| 335 | W | A | -1.1754 | |
| 336 | N | A | -2.3277 | |
| 337 | E | A | -2.9015 | |
| 338 | I | A | 0.0000 | |
| 339 | I | A | -1.4558 | |
| 340 | P | A | -1.6101 | |
| 341 | S | A | -1.7442 | |
| 342 | K | A | -2.2127 | |
| 343 | G | A | -1.8361 | |
| 344 | C | A | 0.0000 | |
| 345 | L | A | 0.0000 | |
| 346 | R | A | -2.0552 | |
| 347 | V | A | 0.0000 | |
| 348 | G | A | -1.9602 | |
| 349 | G | A | -2.0170 | |
| 350 | R | A | -2.2593 | |
| 351 | C | A | -1.0424 | |
| 352 | H | A | -1.0140 | |
| 353 | P | A | -0.8737 | |
| 354 | H | A | -0.7765 | |
| 355 | V | A | 0.0145 | |
| 356 | N | A | -1.0345 | |
| 357 | G | A | -0.5317 | |
| 358 | V | A | 0.0180 | |
| 359 | F | A | 0.0000 | |
| 360 | F | A | 0.0000 | |
| 361 | N | A | 0.0000 | |
| 362 | G | A | 0.0000 | |
| 363 | I | A | 0.0000 | |
| 364 | I | A | 0.0000 | |
| 365 | L | A | -0.8315 | |
| 366 | G | A | -1.1499 | |
| 367 | P | A | -1.6171 | |
| 368 | D | A | -2.3403 | |
| 369 | G | A | -1.8844 | |
| 370 | N | A | -1.8070 | |
| 371 | V | A | 0.0000 | |
| 372 | L | A | 0.0000 | |
| 373 | I | A | 0.0000 | |
| 374 | P | A | 0.0000 | |
| 375 | E | A | -0.4260 | |
| 376 | M | A | 0.0931 | |
| 377 | Q | A | -0.1737 | |
| 378 | S | A | -0.4113 | |
| 379 | S | A | 0.2558 | |
| 380 | L | A | 0.2335 | |
| 381 | L | A | 0.0000 | |
| 382 | Q | A | -0.4541 | |
| 383 | Q | A | -0.5194 | |
| 384 | H | A | -0.5118 | |
| 385 | M | A | -0.4699 | |
| 386 | E | A | -0.8538 | |
| 387 | L | A | 0.0000 | |
| 388 | L | A | 0.0000 | |
| 389 | V | A | 0.6920 | |
| 390 | S | A | 0.5310 | |
| 391 | S | A | 0.4964 | |
| 392 | V | A | 1.0955 | |
| 393 | I | A | 0.0000 | |
| 394 | P | A | 0.2523 | |
| 395 | L | A | 0.9197 | |
| 396 | M | A | 0.5657 | |
| 397 | H | A | 0.0000 | |
| 398 | P | A | 0.1972 | |
| 399 | L | A | 0.2469 | |
| 400 | A | A | 0.0000 | |
| 401 | D | A | -0.5956 | |
| 402 | P | A | -0.4090 | |
| 1 | K | B | -1.7842 | |
| 2 | F | B | -0.2592 | |
| 3 | P | B | -0.0899 | |
| 4 | I | B | 0.5772 | |
| 5 | Y | B | 0.0000 | |
| 6 | T | B | 0.0000 | |
| 7 | I | B | 0.0000 | |
| 8 | P | B | 0.0000 | |
| 9 | D | B | -2.1599 | |
| 10 | K | B | -2.2474 | |
| 11 | L | B | -0.8969 | |
| 12 | G | B | -0.4632 | |
| 13 | P | B | 0.0197 | |
| 14 | W | B | 0.2401 | |
| 15 | S | B | 0.1202 | |
| 16 | P | B | 0.1209 | |
| 17 | I | B | 0.2461 | |
| 18 | D | B | 0.0000 | |
| 19 | I | B | 0.0000 | |
| 20 | H | B | -0.4538 | |
| 21 | H | B | -0.7448 | |
| 22 | L | B | 0.0000 | |
| 23 | S | B | -0.6582 | |
| 24 | C | B | 0.0000 | |
| 25 | P | B | -0.8938 | |
| 26 | N | B | -1.2397 | |
| 27 | N | B | -0.3621 | |
| 28 | L | B | 0.2234 | |
| 29 | V | B | 1.2026 | |
| 30 | V | B | -0.0491 | |
| 31 | E | B | -1.9134 | |
| 32 | D | B | -2.2547 | |
| 33 | E | B | -2.6009 | |
| 34 | G | B | -1.7083 | |
| 35 | C | B | -1.6160 | |
| 36 | T | B | -0.9695 | |
| 37 | N | B | -1.2780 | |
| 38 | L | B | -0.0938 | |
| 39 | S | B | -0.6414 | |
| 40 | G | B | -1.2245 | |
| 41 | F | B | -0.9670 | |
| 42 | S | B | -1.5549 | |
| 43 | Y | B | 0.0000 | |
| 44 | M | B | -0.6857 | |
| 45 | E | B | -0.4627 | |
| 46 | L | B | 0.0000 | |
| 47 | K | B | -1.1507 | |
| 48 | V | B | -0.4337 | |
| 49 | G | B | -0.3092 | |
| 50 | Y | B | 0.2253 | |
| 51 | I | B | 0.0000 | |
| 52 | S | B | -0.0479 | |
| 53 | A | B | -0.0976 | |
| 54 | I | B | -0.1494 | |
| 55 | K | B | -0.9007 | |
| 56 | M | B | -0.8440 | |
| 57 | N | B | -1.0110 | |
| 58 | G | B | 0.0000 | |
| 59 | F | B | 0.0000 | |
| 60 | T | B | 0.0000 | |
| 61 | C | B | 0.0000 | |
| 62 | T | B | 0.0000 | |
| 63 | G | B | 0.0000 | |
| 64 | V | B | -1.0436 | |
| 65 | V | B | -1.7446 | |
| 66 | T | B | 0.0000 | |
| 67 | E | B | -1.7620 | |
| 68 | A | B | 0.0000 | |
| 69 | E | B | -1.0642 | |
| 70 | T | B | -0.3048 | |
| 78 | V | B | 1.8258 | |
| 79 | T | B | 0.6205 | |
| 80 | T | B | 0.0429 | |
| 81 | T | B | 0.1496 | |
| 82 | F | B | 1.0244 | |
| 83 | K | B | -1.2008 | |
| 84 | R | B | -2.1896 | |
| 85 | K | B | -2.5309 | |
| 86 | H | B | -1.3330 | |
| 87 | F | B | -0.6101 | |
| 88 | R | B | -0.8240 | |
| 89 | P | B | -0.4136 | |
| 90 | T | B | -0.7670 | |
| 91 | P | B | -1.0351 | |
| 92 | D | B | -1.8919 | |
| 93 | A | B | -1.0927 | |
| 94 | C | B | 0.0000 | |
| 95 | R | B | -1.3361 | |
| 96 | A | B | -0.7599 | |
| 97 | A | B | 0.0000 | |
| 98 | Y | B | 0.0000 | |
| 99 | N | B | -0.7833 | |
| 100 | W | B | -0.2050 | |
| 101 | K | B | -0.8768 | |
| 102 | M | B | 0.3495 | |
| 103 | A | B | -0.1601 | |
| 104 | G | B | -1.0417 | |
| 105 | D | B | -1.5266 | |
| 106 | P | B | -2.4885 | |
| 107 | R | B | -3.1788 | |
| 108 | Y | B | 0.0000 | |
| 109 | E | B | -3.8745 | |
| 110 | E | B | -3.9466 | |
| 111 | S | B | -2.5644 | |
| 112 | L | B | -2.0950 | |
| 113 | H | B | -2.4192 | |
| 114 | N | B | -2.2110 | |
| 115 | P | B | -0.9189 | |
| 116 | Y | B | 0.1456 | |
| 117 | P | B | 0.0000 | |
| 118 | D | B | -1.8009 | |
| 125 | V | B | 0.6751 | |
| 126 | K | B | -1.6528 | |
| 127 | T | B | -1.2949 | |
| 128 | T | B | -1.5050 | |
| 129 | K | B | -1.4279 | |
| 130 | E | B | -1.8360 | |
| 131 | S | B | 0.0000 | |
| 132 | L | B | 0.1160 | |
| 133 | V | B | 0.3467 | |
| 134 | I | B | 0.3857 | |
| 135 | I | B | 0.3433 | |
| 136 | S | B | -0.1193 | |
| 137 | P | B | -0.3177 | |
| 138 | S | B | 0.0000 | |
| 139 | V | B | 0.0842 | |
| 140 | A | B | 0.0000 | |
| 141 | D | B | -0.8397 | |
| 142 | L | B | 0.0000 | |
| 143 | D | B | 0.0000 | |
| 144 | P | B | -0.9858 | |
| 145 | Y | B | -0.9796 | |
| 146 | D | B | -2.2873 | |
| 147 | R | B | -1.8805 | |
| 148 | S | B | 0.0000 | |
| 149 | L | B | 0.0000 | |
| 150 | H | B | -0.8492 | |
| 151 | S | B | -0.6739 | |
| 152 | R | B | -1.2055 | |
| 153 | V | B | 0.0000 | |
| 154 | F | B | 0.0000 | |
| 155 | P | B | -1.3412 | |
| 156 | G | B | -1.3374 | |
| 157 | G | B | -1.0060 | |
| 158 | N | B | -1.7148 | |
| 159 | C | B | 0.0000 | |
| 160 | S | B | -0.9649 | |
| 161 | G | B | -0.3051 | |
| 162 | V | B | 0.0000 | |
| 163 | A | B | -0.0214 | |
| 164 | V | B | 1.1684 | |
| 165 | S | B | 0.5931 | |
| 166 | S | B | 0.2881 | |
| 167 | T | B | -0.1443 | |
| 168 | Y | B | 0.2403 | |
| 169 | C | B | 0.1665 | |
| 170 | S | B | -0.5091 | |
| 171 | T | B | 0.0000 | |
| 172 | N | B | -1.8853 | |
| 173 | H | B | -1.5729 | |
| 174 | D | B | -2.0660 | |
| 175 | Y | B | -0.7258 | |
| 176 | T | B | 0.0000 | |
| 177 | I | B | 0.0000 | |
| 178 | W | B | 0.0000 | |
| 179 | M | B | 0.0000 | |
| 180 | P | B | 0.0000 | |
| 181 | E | B | -2.0722 | |
| 182 | N | B | -2.5906 | |
| 183 | P | B | -2.0900 | |
| 184 | R | B | -2.3751 | |
| 185 | L | B | 0.0000 | |
| 186 | G | B | -1.1092 | |
| 187 | M | B | -0.3738 | |
| 188 | S | B | -0.3974 | |
| 189 | C | B | -0.3409 | |
| 190 | D | B | -1.5342 | |
| 191 | I | B | 0.0000 | |
| 192 | F | B | -0.4699 | |
| 193 | T | B | -0.9323 | |
| 194 | N | B | -1.9104 | |
| 195 | S | B | -2.0974 | |
| 196 | R | B | -3.0753 | |
| 197 | G | B | -2.2464 | |
| 198 | K | B | -2.1242 | |
| 199 | R | B | -1.4167 | |
| 200 | A | B | 0.0000 | |
| 201 | S | B | 0.0000 | |
| 202 | K | B | -2.4428 | |
| 203 | G | B | -1.8469 | |
| 204 | S | B | -1.7658 | |
| 205 | E | B | -2.3982 | |
| 206 | T | B | -1.7560 | |
| 207 | C | B | 0.0000 | |
| 208 | G | B | 0.0000 | |
| 209 | F | B | 0.0000 | |
| 210 | V | B | -0.8320 | |
| 211 | D | B | 0.0000 | |
| 212 | E | B | -2.8567 | |
| 213 | R | B | -1.6747 | |
| 214 | G | B | -1.1524 | |
| 215 | L | B | -0.2655 | |
| 216 | Y | B | -0.0794 | |
| 217 | K | B | -0.2498 | |
| 218 | S | B | 0.0000 | |
| 219 | L | B | -0.7701 | |
| 220 | K | B | -1.7790 | |
| 221 | G | B | -1.5624 | |
| 222 | A | B | -0.9567 | |
| 223 | C | B | -0.6642 | |
| 224 | K | B | -0.8148 | |
| 225 | L | B | 0.0000 | |
| 226 | K | B | -0.6179 | |
| 227 | L | B | 0.0000 | |
| 228 | C | B | 0.0892 | |
| 229 | G | B | -0.0018 | |
| 230 | V | B | 0.7651 | |
| 231 | L | B | 0.2380 | |
| 232 | G | B | 0.0000 | |
| 233 | L | B | 0.0000 | |
| 234 | R | B | -0.6097 | |
| 235 | L | B | 0.0000 | |
| 236 | M | B | -0.6823 | |
| 237 | D | B | -1.2744 | |
| 238 | G | B | -0.8001 | |
| 239 | T | B | 0.0000 | |
| 240 | W | B | 0.0000 | |
| 241 | V | B | 0.0000 | |
| 242 | A | B | -0.1466 | |
| 243 | M | B | -0.2656 | |
| 244 | Q | B | -1.2644 | |
| 245 | T | B | -1.3939 | |
| 246 | S | B | -2.2111 | |
| 247 | N | B | -2.6978 | |
| 248 | E | B | -2.9032 | |
| 249 | T | B | -2.1729 | |
| 250 | K | B | -2.2549 | |
| 251 | W | B | -0.8490 | |
| 252 | C | B | -0.4706 | |
| 253 | P | B | -0.5501 | |
| 254 | P | B | -0.7459 | |
| 255 | G | B | -0.5518 | |
| 256 | Q | B | 0.1040 | |
| 257 | L | B | 1.2044 | |
| 258 | V | B | 1.5377 | |
| 259 | N | B | -0.2594 | |
| 260 | L | B | 0.1525 | |
| 261 | H | B | -0.8842 | |
| 262 | D | B | -1.4425 | |
| 263 | F | B | -0.0014 | |
| 264 | R | B | -1.6633 | |
| 265 | S | B | -1.0360 | |
| 266 | D | B | -1.2701 | |
| 267 | E | B | -1.8451 | |
| 268 | I | B | -0.2730 | |
| 269 | E | B | -1.4064 | |
| 270 | H | B | -0.9674 | |
| 271 | L | B | -0.1500 | |
| 272 | V | B | 0.1379 | |
| 273 | V | B | 0.4431 | |
| 274 | E | B | -1.9099 | |
| 275 | E | B | -1.8377 | |
| 276 | L | B | -0.9363 | |
| 277 | V | B | -0.8624 | |
| 278 | K | B | -2.5996 | |
| 279 | K | B | -2.7561 | |
| 280 | R | B | 0.0000 | |
| 281 | E | B | -2.6474 | |
| 282 | E | B | -3.3942 | |
| 283 | C | B | 0.0000 | |
| 284 | L | B | 0.0000 | |
| 285 | D | B | -2.7083 | |
| 286 | A | B | -1.4867 | |
| 287 | L | B | 0.0000 | |
| 288 | E | B | 0.0000 | |
| 289 | S | B | -0.7049 | |
| 290 | I | B | 0.0000 | |
| 291 | M | B | 0.0000 | |
| 292 | T | B | 0.0169 | |
| 293 | T | B | -0.2558 | |
| 294 | K | B | -0.4570 | |
| 295 | S | B | 0.2161 | |
| 296 | V | B | 0.0000 | |
| 297 | S | B | 0.0000 | |
| 298 | F | B | 0.2567 | |
| 299 | R | B | 0.0000 | |
| 300 | R | B | 0.0000 | |
| 301 | L | B | 0.0000 | |
| 302 | S | B | 0.0000 | |
| 303 | H | B | -1.0644 | |
| 304 | L | B | 0.0000 | |
| 305 | R | B | 0.0000 | |
| 306 | K | B | -0.5639 | |
| 307 | L | B | -0.0800 | |
| 308 | V | B | 0.0000 | |
| 309 | P | B | -0.0967 | |
| 310 | G | B | -0.2492 | |
| 311 | F | B | -0.7203 | |
| 312 | G | B | -0.8164 | |
| 313 | K | B | -0.7702 | |
| 314 | A | B | 0.0000 | |
| 315 | Y | B | 0.0000 | |
| 316 | T | B | 0.0000 | |
| 317 | I | B | -0.2101 | |
| 318 | F | B | -0.7291 | |
| 319 | N | B | -1.9505 | |
| 320 | K | B | -1.9157 | |
| 321 | T | B | -0.7802 | |
| 322 | L | B | 0.0000 | |
| 323 | M | B | -0.0533 | |
| 324 | E | B | 0.0000 | |
| 325 | A | B | 0.0000 | |
| 326 | D | B | 0.0000 | |
| 327 | A | B | 0.0000 | |
| 328 | H | B | -1.0557 | |
| 329 | Y | B | 0.0000 | |
| 330 | K | B | -1.2537 | |
| 331 | S | B | -0.7154 | |
| 332 | V | B | 0.0000 | |
| 333 | R | B | -1.8803 | |
| 334 | T | B | -1.2495 | |
| 335 | W | B | -0.8341 | |
| 336 | N | B | -1.8024 | |
| 337 | E | B | -1.8389 | |
| 338 | I | B | 0.0000 | |
| 339 | I | B | -1.1011 | |
| 340 | P | B | -1.2634 | |
| 341 | S | B | -1.6081 | |
| 342 | K | B | -2.1800 | |
| 343 | G | B | -1.7483 | |
| 344 | C | B | 0.0000 | |
| 345 | L | B | 0.0000 | |
| 346 | R | B | -1.8274 | |
| 347 | V | B | -1.6771 | |
| 348 | G | B | -2.0061 | |
| 349 | G | B | -1.8895 | |
| 350 | R | B | -2.2168 | |
| 351 | C | B | -1.0066 | |
| 352 | H | B | -0.9844 | |
| 353 | P | B | -0.8631 | |
| 354 | H | B | -0.7807 | |
| 355 | V | B | 0.0001 | |
| 356 | N | B | -1.0406 | |
| 357 | G | B | -0.5201 | |
| 358 | V | B | 0.0140 | |
| 359 | F | B | 0.0000 | |
| 360 | F | B | 0.0000 | |
| 361 | N | B | 0.0000 | |
| 362 | G | B | 0.0000 | |
| 363 | I | B | 0.0000 | |
| 364 | I | B | 0.0000 | |
| 365 | L | B | -0.7743 | |
| 366 | G | B | -1.0512 | |
| 367 | P | B | -1.4396 | |
| 368 | D | B | -2.0138 | |
| 369 | G | B | -1.6621 | |
| 370 | N | B | -1.7371 | |
| 371 | V | B | 0.0000 | |
| 372 | L | B | 0.0000 | |
| 373 | I | B | 0.0000 | |
| 374 | P | B | 0.0000 | |
| 375 | E | B | -0.4422 | |
| 376 | M | B | 0.0714 | |
| 377 | Q | B | -0.2044 | |
| 378 | S | B | -0.4419 | |
| 379 | S | B | 0.2806 | |
| 380 | L | B | 0.0890 | |
| 381 | L | B | 0.0000 | |
| 382 | Q | B | -0.4603 | |
| 383 | Q | B | -0.5086 | |
| 384 | H | B | -0.4404 | |
| 385 | M | B | -0.3816 | |
| 386 | E | B | -0.7987 | |
| 387 | L | B | 0.0000 | |
| 388 | L | B | 0.0000 | |
| 389 | V | B | 0.8005 | |
| 390 | S | B | 0.6381 | |
| 391 | S | B | 0.5991 | |
| 392 | V | B | 1.2134 | |
| 393 | I | B | 0.0000 | |
| 394 | P | B | 0.2986 | |
| 395 | L | B | 0.9489 | |
| 396 | M | B | 0.5528 | |
| 397 | H | B | 0.0000 | |
| 398 | P | B | 0.1888 | |
| 399 | L | B | 0.2600 | |
| 400 | A | B | 0.0000 | |
| 401 | D | B | -0.6487 | |
| 402 | P | B | -0.4301 | |
| 1 | K | C | -1.6497 | |
| 2 | F | C | -0.0993 | |
| 3 | P | C | -0.0386 | |
| 4 | I | C | 0.7543 | |
| 5 | Y | C | 0.0000 | |
| 6 | T | C | 0.0000 | |
| 7 | I | C | 0.0000 | |
| 8 | P | C | 0.0000 | |
| 9 | D | C | -1.4620 | |
| 10 | K | C | -1.5667 | |
| 11 | L | C | -0.4974 | |
| 12 | G | C | -0.3074 | |
| 13 | P | C | 0.0505 | |
| 14 | W | C | 0.2619 | |
| 15 | S | C | 0.1380 | |
| 16 | P | C | 0.1653 | |
| 17 | I | C | 0.2381 | |
| 18 | D | C | 0.0000 | |
| 19 | I | C | 0.0000 | |
| 20 | H | C | -0.5825 | |
| 21 | H | C | -0.7418 | |
| 22 | L | C | 0.0000 | |
| 23 | S | C | -0.6003 | |
| 24 | C | C | 0.0000 | |
| 25 | P | C | -0.6043 | |
| 26 | N | C | -0.6595 | |
| 27 | N | C | -0.0466 | |
| 28 | L | C | 0.4189 | |
| 29 | V | C | 1.2931 | |
| 30 | V | C | 0.0205 | |
| 31 | E | C | -1.8545 | |
| 32 | D | C | -2.1635 | |
| 33 | E | C | -2.5829 | |
| 34 | G | C | -1.7021 | |
| 35 | C | C | -1.5983 | |
| 36 | T | C | -0.9318 | |
| 37 | N | C | -1.2190 | |
| 38 | L | C | 0.0305 | |
| 39 | S | C | -0.5966 | |
| 40 | G | C | -1.2043 | |
| 41 | F | C | -0.9837 | |
| 42 | S | C | -1.5708 | |
| 43 | Y | C | 0.0000 | |
| 44 | M | C | -0.5998 | |
| 45 | E | C | 0.0000 | |
| 46 | L | C | 0.0000 | |
| 47 | K | C | -1.0604 | |
| 48 | V | C | -0.2013 | |
| 49 | G | C | -0.1808 | |
| 50 | Y | C | 0.3190 | |
| 51 | I | C | 0.2593 | |
| 52 | S | C | 0.0169 | |
| 53 | A | C | -0.0159 | |
| 54 | I | C | -0.0857 | |
| 55 | K | C | -0.8406 | |
| 56 | M | C | -0.7847 | |
| 57 | N | C | -0.9874 | |
| 58 | G | C | 0.0000 | |
| 59 | F | C | 0.0000 | |
| 60 | T | C | 0.0000 | |
| 61 | C | C | 0.0000 | |
| 62 | T | C | 0.0000 | |
| 63 | G | C | 0.0000 | |
| 64 | V | C | -1.1234 | |
| 65 | V | C | -1.8108 | |
| 66 | T | C | 0.0000 | |
| 67 | E | C | -1.7648 | |
| 68 | A | C | 0.0000 | |
| 69 | E | C | -1.0491 | |
| 70 | T | C | -0.2960 | |
| 78 | V | C | 1.8282 | |
| 79 | T | C | 0.6239 | |
| 80 | T | C | 0.0461 | |
| 81 | T | C | 0.1577 | |
| 82 | F | C | 1.0442 | |
| 83 | K | C | -1.1600 | |
| 84 | R | C | -2.1731 | |
| 85 | K | C | -2.5968 | |
| 86 | H | C | -1.5259 | |
| 87 | F | C | -0.8824 | |
| 88 | R | C | -1.0251 | |
| 89 | P | C | -0.4946 | |
| 90 | T | C | -0.7720 | |
| 91 | P | C | -1.0121 | |
| 92 | D | C | -1.8781 | |
| 93 | A | C | -1.0971 | |
| 94 | C | C | 0.0000 | |
| 95 | R | C | -1.3457 | |
| 96 | A | C | -0.7706 | |
| 97 | A | C | 0.0000 | |
| 98 | Y | C | 0.0000 | |
| 99 | N | C | -0.8448 | |
| 100 | W | C | -0.2246 | |
| 101 | K | C | -0.8551 | |
| 102 | M | C | 0.2390 | |
| 103 | A | C | -0.2094 | |
| 104 | G | C | -1.0649 | |
| 105 | D | C | -1.5357 | |
| 106 | P | C | -2.4750 | |
| 107 | R | C | -3.1748 | |
| 108 | Y | C | 0.0000 | |
| 109 | E | C | -3.8631 | |
| 110 | E | C | -3.9678 | |
| 111 | S | C | -2.5660 | |
| 112 | L | C | -2.1488 | |
| 113 | H | C | -2.4379 | |
| 114 | N | C | -2.2354 | |
| 115 | P | C | -0.9454 | |
| 116 | Y | C | 0.1419 | |
| 117 | P | C | 0.0000 | |
| 118 | D | C | -1.8035 | |
| 125 | V | C | 0.6796 | |
| 126 | K | C | -1.6521 | |
| 127 | T | C | -1.3060 | |
| 128 | T | C | -1.5297 | |
| 129 | K | C | -1.4642 | |
| 130 | E | C | -1.8863 | |
| 131 | S | C | 0.0000 | |
| 132 | L | C | 0.1168 | |
| 133 | V | C | 0.5105 | |
| 134 | I | C | 0.4602 | |
| 135 | I | C | 0.4101 | |
| 136 | S | C | -0.0788 | |
| 137 | P | C | -0.2954 | |
| 138 | S | C | -0.0489 | |
| 139 | V | C | 0.0422 | |
| 140 | A | C | 0.0000 | |
| 141 | D | C | -0.8141 | |
| 142 | L | C | 0.0000 | |
| 143 | D | C | 0.0000 | |
| 144 | P | C | -1.0226 | |
| 145 | Y | C | -1.0112 | |
| 146 | D | C | -2.3865 | |
| 147 | R | C | -2.1084 | |
| 148 | S | C | 0.0000 | |
| 149 | L | C | 0.0000 | |
| 150 | H | C | -0.8378 | |
| 151 | S | C | -0.6663 | |
| 152 | R | C | -1.2029 | |
| 153 | V | C | 0.0000 | |
| 154 | F | C | 0.0000 | |
| 155 | P | C | -1.3486 | |
| 156 | G | C | -1.3404 | |
| 157 | G | C | -0.9864 | |
| 158 | N | C | -1.7137 | |
| 159 | C | C | 0.0000 | |
| 160 | S | C | -1.0233 | |
| 161 | G | C | -0.3743 | |
| 162 | V | C | 0.0000 | |
| 163 | A | C | 0.0050 | |
| 164 | V | C | 1.1567 | |
| 165 | S | C | 0.6058 | |
| 166 | S | C | 0.3237 | |
| 167 | T | C | -0.1025 | |
| 168 | Y | C | 0.3304 | |
| 169 | C | C | 0.2076 | |
| 170 | S | C | -0.5076 | |
| 171 | T | C | 0.0000 | |
| 172 | N | C | -1.8970 | |
| 173 | H | C | -1.5888 | |
| 174 | D | C | -2.1479 | |
| 175 | Y | C | -0.8553 | |
| 176 | T | C | 0.0000 | |
| 177 | I | C | 0.0000 | |
| 178 | W | C | 0.0000 | |
| 179 | M | C | 0.0000 | |
| 180 | P | C | 0.0000 | |
| 181 | E | C | -2.1342 | |
| 182 | N | C | -2.5752 | |
| 183 | P | C | -2.0640 | |
| 184 | R | C | -2.2754 | |
| 185 | L | C | -1.3422 | |
| 186 | G | C | -0.9983 | |
| 187 | M | C | -0.3202 | |
| 188 | S | C | -0.4166 | |
| 189 | C | C | -0.3688 | |
| 190 | D | C | -1.5532 | |
| 191 | I | C | 0.0000 | |
| 192 | F | C | -0.4014 | |
| 193 | T | C | -0.8733 | |
| 194 | N | C | -1.8686 | |
| 195 | S | C | -2.0940 | |
| 196 | R | C | -3.1092 | |
| 197 | G | C | -2.2779 | |
| 198 | K | C | -2.0920 | |
| 199 | R | C | -1.4881 | |
| 200 | A | C | 0.0000 | |
| 201 | S | C | -1.6847 | |
| 202 | K | C | -2.4137 | |
| 203 | G | C | -1.8362 | |
| 204 | S | C | -1.7610 | |
| 205 | E | C | -2.3920 | |
| 206 | T | C | -1.7292 | |
| 207 | C | C | 0.0000 | |
| 208 | G | C | 0.0000 | |
| 209 | F | C | 0.0000 | |
| 210 | V | C | -0.8804 | |
| 211 | D | C | 0.0000 | |
| 212 | E | C | -2.9804 | |
| 213 | R | C | -1.8933 | |
| 214 | G | C | -1.3130 | |
| 215 | L | C | -0.3882 | |
| 216 | Y | C | -0.1254 | |
| 217 | K | C | 0.0000 | |
| 218 | S | C | 0.0000 | |
| 219 | L | C | -0.5780 | |
| 220 | K | C | -1.4234 | |
| 221 | G | C | -1.3221 | |
| 222 | A | C | -0.8790 | |
| 223 | C | C | -0.6735 | |
| 224 | K | C | -0.8506 | |
| 225 | L | C | 0.0000 | |
| 226 | K | C | -0.7129 | |
| 227 | L | C | 0.0000 | |
| 228 | C | C | 0.0590 | |
| 229 | G | C | -0.0302 | |
| 230 | V | C | 0.7553 | |
| 231 | L | C | 0.2557 | |
| 232 | G | C | 0.0000 | |
| 233 | L | C | 0.0000 | |
| 234 | R | C | -0.6857 | |
| 235 | L | C | 0.0000 | |
| 236 | M | C | -0.5789 | |
| 237 | D | C | -0.9975 | |
| 238 | G | C | -0.7192 | |
| 239 | T | C | 0.0000 | |
| 240 | W | C | 0.0000 | |
| 241 | V | C | 0.0000 | |
| 242 | A | C | -0.1055 | |
| 243 | M | C | -0.2433 | |
| 244 | Q | C | -1.2603 | |
| 245 | T | C | -1.3831 | |
| 246 | S | C | -2.2072 | |
| 247 | N | C | -2.6991 | |
| 248 | E | C | -2.9073 | |
| 249 | T | C | -2.1840 | |
| 250 | K | C | -2.2777 | |
| 251 | W | C | -0.9222 | |
| 252 | C | C | 0.0000 | |
| 253 | P | C | -0.5234 | |
| 254 | P | C | -0.7123 | |
| 255 | G | C | -0.4393 | |
| 256 | Q | C | 0.2975 | |
| 257 | L | C | 1.4484 | |
| 258 | V | C | 1.7535 | |
| 259 | N | C | 0.0670 | |
| 260 | L | C | 0.2200 | |
| 261 | H | C | -0.8039 | |
| 262 | D | C | -1.1860 | |
| 263 | F | C | 0.3347 | |
| 264 | R | C | -1.0283 | |
| 265 | S | C | -0.6955 | |
| 266 | D | C | -1.0481 | |
| 267 | E | C | -1.6311 | |
| 268 | I | C | -0.0782 | |
| 269 | E | C | -1.2884 | |
| 270 | H | C | -0.9239 | |
| 271 | L | C | -0.1349 | |
| 272 | V | C | 0.1218 | |
| 273 | V | C | 0.4609 | |
| 274 | E | C | -1.8287 | |
| 275 | E | C | -1.5737 | |
| 276 | L | C | -0.7955 | |
| 277 | V | C | -0.8415 | |
| 278 | K | C | -2.6754 | |
| 279 | K | C | -2.7659 | |
| 280 | R | C | 0.0000 | |
| 281 | E | C | -2.6376 | |
| 282 | E | C | -3.3932 | |
| 283 | C | C | 0.0000 | |
| 284 | L | C | 0.0000 | |
| 285 | D | C | -2.5813 | |
| 286 | A | C | -1.4383 | |
| 287 | L | C | 0.0000 | |
| 288 | E | C | 0.0000 | |
| 289 | S | C | -0.7654 | |
| 290 | I | C | 0.0000 | |
| 291 | M | C | 0.0000 | |
| 292 | T | C | -0.1272 | |
| 293 | T | C | -0.5198 | |
| 294 | K | C | -1.0220 | |
| 295 | S | C | 0.0000 | |
| 296 | V | C | 0.0000 | |
| 297 | S | C | 0.0000 | |
| 298 | F | C | 0.3710 | |
| 299 | R | C | 0.0000 | |
| 300 | R | C | 0.0000 | |
| 301 | L | C | 0.0000 | |
| 302 | S | C | 0.0000 | |
| 303 | H | C | -1.0729 | |
| 304 | L | C | 0.0000 | |
| 305 | R | C | 0.0000 | |
| 306 | K | C | 0.0000 | |
| 307 | L | C | 0.0423 | |
| 308 | V | C | 0.0000 | |
| 309 | P | C | -0.1778 | |
| 310 | G | C | -0.1025 | |
| 311 | F | C | -0.4878 | |
| 312 | G | C | -0.6601 | |
| 313 | K | C | -0.7788 | |
| 314 | A | C | 0.0000 | |
| 315 | Y | C | 0.0000 | |
| 316 | T | C | 0.0000 | |
| 317 | I | C | -0.1972 | |
| 318 | F | C | -0.7103 | |
| 319 | N | C | -1.9425 | |
| 320 | K | C | -1.9189 | |
| 321 | T | C | -0.7825 | |
| 322 | L | C | 0.0000 | |
| 323 | M | C | -0.0346 | |
| 324 | E | C | 0.0000 | |
| 325 | A | C | 0.0000 | |
| 326 | D | C | 0.0000 | |
| 327 | A | C | 0.0000 | |
| 328 | H | C | 0.0000 | |
| 329 | Y | C | 0.0000 | |
| 330 | K | C | -1.5016 | |
| 331 | S | C | -0.9288 | |
| 332 | V | C | 0.0000 | |
| 333 | R | C | -1.9530 | |
| 334 | T | C | -1.3695 | |
| 335 | W | C | -0.9817 | |
| 336 | N | C | -2.0535 | |
| 337 | E | C | -2.3522 | |
| 338 | I | C | 0.0000 | |
| 339 | I | C | -1.2719 | |
| 340 | P | C | -1.4350 | |
| 341 | S | C | -1.6587 | |
| 342 | K | C | -2.1569 | |
| 343 | G | C | -1.6884 | |
| 344 | C | C | 0.0000 | |
| 345 | L | C | 0.0000 | |
| 346 | R | C | -1.9229 | |
| 347 | V | C | -1.4739 | |
| 348 | G | C | -1.7236 | |
| 349 | G | C | -1.8803 | |
| 350 | R | C | -2.2482 | |
| 351 | C | C | -1.0095 | |
| 352 | H | C | -0.9503 | |
| 353 | P | C | -0.7719 | |
| 354 | H | C | -0.5911 | |
| 355 | V | C | 0.1393 | |
| 356 | N | C | -0.9754 | |
| 357 | G | C | -0.4766 | |
| 358 | V | C | 0.0730 | |
| 359 | F | C | 0.0000 | |
| 360 | F | C | 0.0000 | |
| 361 | N | C | 0.0000 | |
| 362 | G | C | 0.0000 | |
| 363 | I | C | 0.0000 | |
| 364 | I | C | 0.0000 | |
| 365 | L | C | -0.7565 | |
| 366 | G | C | -1.0583 | |
| 367 | P | C | -1.5096 | |
| 368 | D | C | -2.3181 | |
| 369 | G | C | -1.8950 | |
| 370 | N | C | -1.8832 | |
| 371 | V | C | 0.0000 | |
| 372 | L | C | 0.0000 | |
| 373 | I | C | 0.0000 | |
| 374 | P | C | 0.0000 | |
| 375 | E | C | -0.4127 | |
| 376 | M | C | 0.1041 | |
| 377 | Q | C | -0.1845 | |
| 378 | S | C | -0.4546 | |
| 379 | S | C | 0.2829 | |
| 380 | L | C | 0.0913 | |
| 381 | L | C | 0.0000 | |
| 382 | Q | C | -0.4440 | |
| 383 | Q | C | -0.3842 | |
| 384 | H | C | -0.1907 | |
| 385 | M | C | -0.0322 | |
| 386 | E | C | -0.0685 | |
| 387 | L | C | 0.0000 | |
| 388 | L | C | 0.0000 | |
| 389 | V | C | 1.0499 | |
| 390 | S | C | 0.7009 | |
| 391 | S | C | 0.5302 | |
| 392 | V | C | 1.0593 | |
| 393 | I | C | 0.0000 | |
| 394 | P | C | 0.1612 | |
| 395 | L | C | 0.7564 | |
| 396 | M | C | 0.5175 | |
| 397 | H | C | 0.0000 | |
| 398 | P | C | 0.2364 | |
| 399 | L | C | 0.3942 | |
| 400 | A | C | 0.0000 | |
| 401 | D | C | -0.5704 | |
| 402 | P | C | -0.3880 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.4972 | 3.1451 | View | CSV | PDB |
| 4.5 | -0.5577 | 3.0846 | View | CSV | PDB |
| 5.0 | -0.6304 | 3.0612 | View | CSV | PDB |
| 5.5 | -0.7007 | 3.0422 | View | CSV | PDB |
| 6.0 | -0.753 | 3.0231 | View | CSV | PDB |
| 6.5 | -0.7769 | 3.004 | View | CSV | PDB |
| 7.0 | -0.7733 | 2.9851 | View | CSV | PDB |
| 7.5 | -0.752 | 2.989 | View | CSV | PDB |
| 8.0 | -0.7207 | 3.0643 | View | CSV | PDB |
| 8.5 | -0.6821 | 3.1506 | View | CSV | PDB |
| 9.0 | -0.6364 | 3.279 | 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