| Chain sequence(s) |
A: GSIGAASMEFCFDVFKELKVHHANENIFYCPIAIMSALAMVYLGAKDSTRTQINKVVRFDKLPGFGDIEAQCGTSVNVHSSLRDILNQITKPNDVYSFSLASRLYAEERYPILPEYLQCVKELYRGGLEPINFQTAADQARELINSWVESQTNGIIRNVLQPSSVDSQTAMVLVNAIVFKGLWEKAFKDEDTQAMPFRVTEQESKPVQMMYQIGLFRVASMASEKMKILELPFASGTMSMLVLLPDEVSGLEQLESIINFEKLTEWTSSNVMEERKIKVYLPRMKMEEKYNLTSVLMAMGITDVFSSSANLSGISSAESLKISQAVHAAHAEINEAGREVVGAEAGVDAASVSEEFRADHPFLFCIKHIATNAVLFFGRCVSP
C: GSIGAASMEFCFDVFKELKVHHANENIFYCPIAIMSALAMVYLGAKDSTRTQINKVVRFDKLPGFGDSIEAQCGTSVNVHSSLRDILNQITKPNDVYSFSLASRLYAEERYPILPEYLQCVKELYRGGLEPINFQTAADQARELINSWVESQTNGIIRNVLQPSSVDSQTAMVLVNAIVFKGLWEKAFKDEDTQAMPFRVTEQESKPVQMMYQIGLFRVASMASEKMKILELPFASGTMSMLVLLPDEVSGLEQLESIINFEKLTEWTSSNVMEERKIKVYLPRMKMEEKYNLTSVLMAMGITDVFSSSANLSGISSAESLKISQAVHAAHAEINEAGREVVSEEFRADHPFLFCIKHIATNAVLFFGRCVSP B: GSIGAASMEFCFDVFKELKVHHANENIFYCPIAIMSALAMVYLGAKDSTRTQINKVVRFDKLPGFVHSSLRDILNQITKPNDVYSFSLASRLYAEERYPILPEYLQCVKELYRGGLEPINFQTAADQARELINSWVESQTNGIIRNVLQPSSVDSQTAMVLVNAIVFKGLWEKAFKDEDTQAMPFRVTEQESKPVQMMYQIGLFRVASMASEKMKILELPFASGTMSMLVLLPDEVSGLEQLESIINFEKLTEWTSSNVMEERKIKVYLPRMKMEEKYNLTSVLMAMGITDVFSSSANLSGISSAESLKISQAVHAAHAEINEAGREVVGAEAGVDAASVSEEFRADHPFLFCIKHIATNAVLFFGRCVSP D: GSIGAASMEFCFDVFKELKVHHANENIFYCPIAIMSALAMVYLGAKDSTRTQINKVVRFDKLPGFGDSIEAQCGTSVNVHSSLRDILNQITKPNDVYSFSLASRLYAEERYPILPEYLQCVKELYRGGLEPINFQTAADQARELINSWVESQTNGIIRNVLQPSSVDSQTAMVLVNAIVFKGLWEKAFKDEDTQAMPFRVTEQESKPVQMMYQIGLFRVASMASEKMKILELPFASGTMSMLVLLPDEVSGLEQLESIINFEKLTEWTSSNVMEERKIKVYLPRMKMEEKYNLTSVLMAMGITDVFSSSANLSGISSAESLKISQAVHAAHAEINEAGREVVGSAEAGVDAASVSEEFRADHPFLFCIKHIATNAVLFFGRCVSP input PDB |
| Selected Chain(s) | A,C,B,D |
| 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:12)
[INFO] FoldX: Starting FoldX energy minimization (00:00:12)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:37:39)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/c88b9da4e299790/tmp/folded.pdb (00:37:39)
[INFO] Main: Simulation completed successfully. (00:59:10)
|
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 |
|---|---|---|---|---|
| 24 | G | A | -1.5418 | |
| 25 | S | A | -1.0926 | |
| 26 | I | A | 0.0000 | |
| 27 | G | A | 0.0000 | |
| 28 | A | A | -0.7135 | |
| 29 | A | A | 0.0000 | |
| 30 | S | A | 0.0000 | |
| 31 | M | A | 0.0000 | |
| 32 | E | A | -1.0691 | |
| 33 | F | A | 0.0000 | |
| 34 | C | A | 0.0000 | |
| 35 | F | A | 0.0000 | |
| 36 | D | A | -1.0044 | |
| 37 | V | A | 0.0000 | |
| 38 | F | A | 0.0000 | |
| 39 | K | A | -1.5377 | |
| 40 | E | A | -0.9245 | |
| 41 | L | A | 0.0000 | |
| 42 | K | A | -0.9361 | |
| 43 | V | A | 0.5932 | |
| 44 | H | A | -0.9275 | |
| 45 | H | A | -1.2639 | |
| 46 | A | A | -1.4401 | |
| 47 | N | A | -2.3322 | |
| 48 | E | A | -2.7179 | |
| 49 | N | A | -1.7453 | |
| 50 | I | A | 0.0000 | |
| 51 | F | A | 0.0000 | |
| 52 | Y | A | 0.0000 | |
| 53 | C | A | 0.0000 | |
| 54 | P | A | 0.0000 | |
| 55 | I | A | 0.0000 | |
| 56 | A | A | 0.0000 | |
| 57 | I | A | 0.0000 | |
| 58 | M | A | 0.0000 | |
| 59 | S | A | 0.0000 | |
| 60 | A | A | 0.0000 | |
| 61 | L | A | 0.0000 | |
| 62 | A | A | 0.0000 | |
| 63 | M | A | 0.0000 | |
| 64 | V | A | 0.0000 | |
| 65 | Y | A | 0.0000 | |
| 66 | L | A | -0.3318 | |
| 67 | G | A | 0.0000 | |
| 68 | A | A | 0.0000 | |
| 69 | K | A | -2.8481 | |
| 70 | D | A | -2.9089 | |
| 71 | S | A | -1.7356 | |
| 72 | T | A | 0.0000 | |
| 73 | R | A | -1.8564 | |
| 74 | T | A | -1.7720 | |
| 75 | Q | A | -1.3860 | |
| 76 | I | A | 0.0000 | |
| 77 | N | A | -1.9846 | |
| 78 | K | A | -2.3445 | |
| 79 | V | A | -1.2383 | |
| 80 | V | A | 0.0000 | |
| 81 | R | A | -2.1233 | |
| 82 | F | A | 0.0000 | |
| 83 | D | A | -3.4006 | |
| 83A | K | A | -3.0156 | |
| 84 | L | A | 0.0000 | |
| 85 | P | A | -1.2779 | |
| 86 | G | A | -1.0111 | |
| 87 | F | A | 0.0000 | |
| 87A | G | A | -1.7469 | |
| 87B | D | A | -1.9007 | |
| 87D | I | A | -0.5797 | |
| 87E | E | A | 0.0000 | |
| 87F | A | A | -0.9600 | |
| 87G | Q | A | -1.3456 | |
| 87H | C | A | 0.0000 | |
| 87I | G | A | -1.7864 | |
| 88 | T | A | -0.7829 | |
| 89 | S | A | -0.2013 | |
| 90 | V | A | 0.6903 | |
| 91 | N | A | -0.7571 | |
| 92 | V | A | 0.0000 | |
| 93 | H | A | 0.0000 | |
| 94 | S | A | -0.9007 | |
| 95 | S | A | -0.9532 | |
| 96 | L | A | 0.0000 | |
| 97 | R | A | -1.2853 | |
| 98 | D | A | -2.3367 | |
| 99 | I | A | 0.0000 | |
| 100 | L | A | 0.0000 | |
| 101 | N | A | -1.6662 | |
| 102 | Q | A | -1.4202 | |
| 103 | I | A | 0.0000 | |
| 104 | T | A | 0.0000 | |
| 105 | K | A | -1.4434 | |
| 106 | P | A | -1.5124 | |
| 107 | N | A | -1.0857 | |
| 108 | D | A | -0.9709 | |
| 109A | V | A | 0.0000 | |
| 110 | Y | A | 0.0000 | |
| 111 | S | A | -0.3301 | |
| 112 | F | A | 0.0000 | |
| 113 | S | A | -0.1658 | |
| 114 | L | A | -0.0183 | |
| 115 | A | A | 0.0000 | |
| 116 | S | A | 0.0000 | |
| 117 | R | A | 0.0000 | |
| 118 | L | A | 0.0000 | |
| 119 | Y | A | 0.0000 | |
| 120 | A | A | 0.0000 | |
| 121 | E | A | 0.0000 | |
| 122 | E | A | -3.0199 | |
| 123 | R | A | -2.8965 | |
| 124 | Y | A | -1.6549 | |
| 125 | P | A | -0.8655 | |
| 126 | I | A | -0.3860 | |
| 127 | L | A | -0.2176 | |
| 128 | P | A | -0.9583 | |
| 129 | E | A | -2.2069 | |
| 130 | Y | A | 0.0000 | |
| 131 | L | A | -1.3742 | |
| 132 | Q | A | -2.6094 | |
| 133 | C | A | 0.0000 | |
| 134 | V | A | 0.0000 | |
| 135 | K | A | -3.2312 | |
| 136 | E | A | -2.8509 | |
| 137 | L | A | 0.0000 | |
| 138 | Y | A | 0.0000 | |
| 139 | R | A | -1.5006 | |
| 140 | G | A | -0.8241 | |
| 141 | G | A | 0.0000 | |
| 142 | L | A | 0.0000 | |
| 143 | E | A | -0.5776 | |
| 144 | P | A | -1.2981 | |
| 145 | I | A | 0.0000 | |
| 146 | N | A | -2.0996 | |
| 147 | F | A | 0.0000 | |
| 148 | Q | A | -2.0422 | |
| 149 | T | A | -1.1591 | |
| 149A | A | A | -1.3372 | |
| 150 | A | A | -2.1233 | |
| 151 | D | A | -2.5984 | |
| 152 | Q | A | -1.9487 | |
| 153 | A | A | 0.0000 | |
| 154 | R | A | -1.6823 | |
| 155 | E | A | -1.7308 | |
| 156 | L | A | -1.0549 | |
| 157 | I | A | 0.0000 | |
| 158 | N | A | 0.0000 | |
| 159 | S | A | -0.9550 | |
| 160 | W | A | 0.0000 | |
| 161 | V | A | 0.0000 | |
| 162 | E | A | -1.1138 | |
| 163 | S | A | 0.0000 | |
| 164 | Q | A | -0.3796 | |
| 165 | T | A | 0.0000 | |
| 166 | N | A | -0.5337 | |
| 167 | G | A | -0.6916 | |
| 168 | I | A | -0.6800 | |
| 169 | I | A | 0.0000 | |
| 170 | R | A | -2.2152 | |
| 171 | N | A | -1.5387 | |
| 172 | V | A | 0.0000 | |
| 173 | L | A | 0.0000 | |
| 174 | Q | A | -1.4233 | |
| 175 | P | A | -1.3470 | |
| 176 | S | A | -1.2176 | |
| 177 | S | A | -1.0357 | |
| 178 | V | A | 0.0000 | |
| 179 | D | A | -2.6788 | |
| 179A | S | A | -2.0626 | |
| 179B | Q | A | -1.9544 | |
| 180 | T | A | 0.0000 | |
| 181 | A | A | 0.0000 | |
| 182 | M | A | 0.0000 | |
| 183 | V | A | 0.0000 | |
| 184 | L | A | 0.0000 | |
| 185 | V | A | 0.0000 | |
| 186 | N | A | 0.0000 | |
| 187 | A | A | 0.0000 | |
| 188 | I | A | 0.0000 | |
| 189 | V | A | 0.0000 | |
| 190 | F | A | 0.0000 | |
| 191 | K | A | 0.0000 | |
| 192 | G | A | 0.0000 | |
| 193 | L | A | 0.0000 | |
| 194 | W | A | 0.0000 | |
| 195 | E | A | -2.1294 | |
| 196 | K | A | -1.7123 | |
| 197 | A | A | 0.0000 | |
| 198 | F | A | 0.0000 | |
| 199 | K | A | -2.2035 | |
| 200 | D | A | -3.0493 | |
| 201 | E | A | -3.1550 | |
| 202 | D | A | -2.4954 | |
| 203 | T | A | -2.1069 | |
| 204 | Q | A | -1.6039 | |
| 205 | A | A | -0.7485 | |
| 206 | M | A | -0.6347 | |
| 207 | P | A | -1.0302 | |
| 208 | F | A | 0.0000 | |
| 209 | R | A | -1.8478 | |
| 210 | V | A | -1.3260 | |
| 211 | T | A | -2.2253 | |
| 212 | E | A | -3.0695 | |
| 213 | Q | A | -2.7363 | |
| 214 | E | A | -2.6387 | |
| 215 | S | A | -1.9474 | |
| 216 | K | A | -1.3406 | |
| 217 | P | A | -0.9061 | |
| 218 | V | A | 0.0000 | |
| 219 | Q | A | -1.3853 | |
| 220 | M | A | 0.0000 | |
| 221 | M | A | 0.0000 | |
| 222 | Y | A | -0.8448 | |
| 223 | Q | A | 0.0000 | |
| 224 | I | A | 0.0000 | |
| 225 | G | A | 0.0000 | |
| 226 | L | A | -0.1510 | |
| 227 | F | A | 0.0000 | |
| 228 | R | A | -2.3455 | |
| 229 | V | A | 0.0000 | |
| 230 | A | A | 0.0000 | |
| 231 | S | A | -0.7215 | |
| 232 | M | A | -0.8309 | |
| 233 | A | A | -1.1188 | |
| 234 | S | A | -0.9822 | |
| 235 | E | A | -1.9038 | |
| 236 | K | A | -2.9819 | |
| 237 | M | A | 0.0000 | |
| 238 | K | A | -1.1731 | |
| 239 | I | A | 0.0000 | |
| 240 | L | A | 0.0000 | |
| 241 | E | A | 0.0000 | |
| 242 | L | A | 0.0000 | |
| 243 | P | A | -0.6168 | |
| 244 | F | A | 0.0000 | |
| 245 | A | A | 0.0000 | |
| 245A | S | A | -0.8351 | |
| 246 | G | A | -0.5924 | |
| 247 | T | A | -0.0965 | |
| 248 | M | A | 0.0000 | |
| 249 | S | A | 0.0000 | |
| 250 | M | A | 0.0000 | |
| 251 | L | A | 0.0000 | |
| 252 | V | A | 0.0000 | |
| 253 | L | A | 0.0000 | |
| 254 | L | A | 0.0000 | |
| 255 | P | A | 0.0000 | |
| 256 | D | A | -3.3173 | |
| 256A | E | A | -3.0459 | |
| 257 | V | A | -1.8377 | |
| 258 | S | A | -1.9795 | |
| 259 | G | A | -2.4402 | |
| 260 | L | A | 0.0000 | |
| 261 | E | A | -2.4669 | |
| 262 | Q | A | -2.3461 | |
| 263 | L | A | 0.0000 | |
| 264 | E | A | 0.0000 | |
| 265 | S | A | -1.0904 | |
| 266 | I | A | -0.3212 | |
| 267 | I | A | 0.0000 | |
| 268 | N | A | -1.3080 | |
| 269 | F | A | -1.2926 | |
| 270 | E | A | -2.5852 | |
| 271 | K | A | -1.9910 | |
| 272 | L | A | 0.0000 | |
| 273 | T | A | -1.8055 | |
| 274 | E | A | -2.6221 | |
| 275 | W | A | 0.0000 | |
| 276 | T | A | -1.0820 | |
| 277 | S | A | -1.2210 | |
| 278 | S | A | -1.2898 | |
| 279 | N | A | -1.5805 | |
| 280 | V | A | -0.8594 | |
| 281 | M | A | 0.0000 | |
| 281A | E | A | -2.9440 | |
| 281B | E | A | -3.0578 | |
| 282 | R | A | -2.0740 | |
| 283 | K | A | -1.6996 | |
| 284 | I | A | 0.0000 | |
| 285 | K | A | -0.7609 | |
| 286 | V | A | 0.0000 | |
| 287 | Y | A | -0.4346 | |
| 288 | L | A | 0.0000 | |
| 289 | P | A | 0.0000 | |
| 290 | R | A | -1.5178 | |
| 291 | M | A | 0.0000 | |
| 292 | K | A | -2.5322 | |
| 293 | M | A | 0.0000 | |
| 294 | E | A | -2.7203 | |
| 295 | E | A | -1.8047 | |
| 296 | K | A | -1.7554 | |
| 297 | Y | A | 0.0000 | |
| 298 | N | A | -1.5735 | |
| 299 | L | A | 0.0000 | |
| 300 | T | A | -0.4808 | |
| 301 | S | A | -0.4738 | |
| 302 | V | A | 0.0000 | |
| 303 | L | A | 0.0000 | |
| 304 | M | A | 0.3276 | |
| 305 | A | A | 0.1418 | |
| 306 | M | A | -0.2255 | |
| 307 | G | A | -0.2091 | |
| 308 | I | A | 0.0000 | |
| 309 | T | A | -0.1271 | |
| 310 | D | A | -0.7575 | |
| 311 | V | A | 0.0000 | |
| 312 | F | A | 0.0000 | |
| 313 | S | A | -0.5506 | |
| 314 | S | A | -0.8746 | |
| 315 | S | A | -0.8384 | |
| 316 | A | A | -1.4312 | |
| 317 | N | A | -1.9563 | |
| 318 | L | A | 0.0000 | |
| 319 | S | A | -1.2002 | |
| 320 | G | A | -0.6619 | |
| 321 | I | A | 0.0000 | |
| 322 | S | A | 0.0000 | |
| 323 | S | A | -0.7497 | |
| 324 | A | A | -1.3578 | |
| 325 | E | A | -2.1684 | |
| 326 | S | A | -1.3698 | |
| 327 | L | A | 0.0000 | |
| 328 | K | A | -1.0679 | |
| 329 | I | A | 0.0000 | |
| 330 | S | A | -0.5145 | |
| 331 | Q | A | -0.6387 | |
| 332 | A | A | 0.0000 | |
| 333 | V | A | 0.0000 | |
| 334 | H | A | 0.0000 | |
| 335 | A | A | 0.0000 | |
| 336 | A | A | 0.0000 | |
| 337 | H | A | -1.4244 | |
| 338 | A | A | 0.0000 | |
| 339 | E | A | -1.6697 | |
| 340 | I | A | 0.0000 | |
| 341 | N | A | -1.3393 | |
| 342 | E | A | -1.0981 | |
| 343 | A | A | 0.0000 | |
| 344 | G | A | 0.0000 | |
| 345 | R | A | -2.4765 | |
| 346 | E | A | -2.6696 | |
| 347 | V | A | -1.0872 | |
| 348 | V | A | -0.6268 | |
| 349 | G | A | -1.1095 | |
| 351 | A | A | -0.6629 | |
| 352 | E | A | -1.4575 | |
| 353 | A | A | -0.5438 | |
| 354 | G | A | -0.2712 | |
| 355 | V | A | 0.8744 | |
| 356 | D | A | -0.1819 | |
| 357 | A | A | 0.0414 | |
| 358 | A | A | 0.3969 | |
| 359 | S | A | -0.0065 | |
| 360 | V | A | -0.3878 | |
| 361 | S | A | -0.7665 | |
| 363 | E | A | -1.2376 | |
| 363A | E | A | -1.2336 | |
| 364 | F | A | 0.0000 | |
| 365 | R | A | -1.0419 | |
| 366 | A | A | 0.0000 | |
| 367 | D | A | 0.0000 | |
| 368 | H | A | 0.0000 | |
| 369 | P | A | 0.0000 | |
| 370 | F | A | 0.0000 | |
| 371 | L | A | 0.0000 | |
| 372 | F | A | 0.0000 | |
| 373 | C | A | 0.0000 | |
| 374 | I | A | 0.0000 | |
| 375 | K | A | -0.1603 | |
| 376 | H | A | 0.0000 | |
| 377 | I | A | 0.4513 | |
| 378 | A | A | 0.1536 | |
| 379 | T | A | -0.1749 | |
| 380 | N | A | -0.5395 | |
| 381 | A | A | 0.0000 | |
| 382 | V | A | 0.0000 | |
| 383 | L | A | 0.0000 | |
| 384 | F | A | 0.0000 | |
| 385 | F | A | 0.0000 | |
| 386 | G | A | 0.0000 | |
| 387 | R | A | 0.0000 | |
| 388 | C | A | 0.0000 | |
| 389 | V | A | 0.0000 | |
| 390 | S | A | -0.9448 | |
| 391 | P | A | -0.8921 | |
| 24 | G | B | -1.5178 | |
| 25 | S | B | -0.8599 | |
| 26 | I | B | 0.0000 | |
| 27 | G | B | 0.0000 | |
| 28 | A | B | -1.0217 | |
| 29 | A | B | 0.0000 | |
| 30 | S | B | 0.0000 | |
| 31 | M | B | 0.0000 | |
| 32 | E | B | -2.2497 | |
| 33 | F | B | 0.0000 | |
| 34 | C | B | 0.0000 | |
| 35 | F | B | 0.0000 | |
| 36 | D | B | -2.4341 | |
| 37 | V | B | 0.0000 | |
| 38 | F | B | 0.0000 | |
| 39 | K | B | -1.4885 | |
| 40 | E | B | -1.0254 | |
| 41 | L | B | 0.0000 | |
| 42 | K | B | -0.6420 | |
| 43 | V | B | 0.6490 | |
| 44 | H | B | -0.9015 | |
| 45 | H | B | -0.8347 | |
| 46 | A | B | -0.7960 | |
| 47 | N | B | -1.2821 | |
| 48 | E | B | -0.9304 | |
| 49 | N | B | -0.6165 | |
| 50 | I | B | 0.0000 | |
| 51 | F | B | 0.0000 | |
| 52 | Y | B | 0.0000 | |
| 53 | C | B | 0.0000 | |
| 54 | P | B | 0.0000 | |
| 55 | I | B | 0.0000 | |
| 56 | A | B | 0.0000 | |
| 57 | I | B | 0.0000 | |
| 58 | M | B | 0.0000 | |
| 59 | S | B | 0.0000 | |
| 60 | A | B | 0.0000 | |
| 61 | L | B | 0.0000 | |
| 62 | A | B | 0.0000 | |
| 63 | M | B | 0.0000 | |
| 64 | V | B | 0.0000 | |
| 65 | Y | B | 0.0000 | |
| 66 | L | B | 0.1404 | |
| 67 | G | B | 0.0000 | |
| 68 | A | B | 0.0000 | |
| 69 | K | B | -2.5480 | |
| 70 | D | B | -2.8410 | |
| 71 | S | B | -1.7721 | |
| 72 | T | B | 0.0000 | |
| 73 | R | B | -2.0830 | |
| 74 | T | B | -2.0475 | |
| 75 | Q | B | -1.5942 | |
| 76 | I | B | 0.0000 | |
| 77 | N | B | -2.3918 | |
| 78 | K | B | -2.7565 | |
| 79 | V | B | -1.5862 | |
| 80 | V | B | 0.0000 | |
| 81 | R | B | -3.3513 | |
| 82 | F | B | 0.0000 | |
| 83 | D | B | -3.3744 | |
| 83A | K | B | -3.3835 | |
| 84 | L | B | 0.0000 | |
| 85 | P | B | -0.7960 | |
| 86 | G | B | -0.1140 | |
| 87 | F | B | -0.1968 | |
| 92 | V | B | 1.4467 | |
| 93 | H | B | 0.0000 | |
| 94 | S | B | -0.4461 | |
| 95 | S | B | -0.5715 | |
| 96 | L | B | 0.0000 | |
| 97 | R | B | -1.4484 | |
| 98 | D | B | -2.5617 | |
| 99 | I | B | 0.0000 | |
| 100 | L | B | 0.0000 | |
| 101 | N | B | -2.8433 | |
| 102 | Q | B | -2.1795 | |
| 103 | I | B | 0.0000 | |
| 104 | T | B | -1.4486 | |
| 105 | K | B | -2.2681 | |
| 106 | P | B | -1.5000 | |
| 107 | N | B | -1.0172 | |
| 108 | D | B | -0.9296 | |
| 109A | V | B | 0.0000 | |
| 110 | Y | B | 0.0000 | |
| 111 | S | B | -0.4158 | |
| 112 | F | B | 0.0000 | |
| 113 | S | B | -0.1770 | |
| 114 | L | B | -0.0950 | |
| 115 | A | B | 0.0000 | |
| 116 | S | B | 0.0000 | |
| 117 | R | B | 0.0000 | |
| 118 | L | B | 0.0000 | |
| 119 | Y | B | 0.0000 | |
| 120 | A | B | 0.0000 | |
| 121 | E | B | 0.0000 | |
| 122 | E | B | -2.9216 | |
| 123 | R | B | -2.7226 | |
| 124 | Y | B | -1.5645 | |
| 125 | P | B | -0.8448 | |
| 126 | I | B | -0.4009 | |
| 127 | L | B | -0.4461 | |
| 128 | P | B | -1.1167 | |
| 129 | E | B | -2.0276 | |
| 130 | Y | B | 0.0000 | |
| 131 | L | B | -1.2873 | |
| 132 | Q | B | -2.5134 | |
| 133 | C | B | -1.7638 | |
| 134 | V | B | 0.0000 | |
| 135 | K | B | -3.2458 | |
| 136 | E | B | -2.9639 | |
| 137 | L | B | 0.0000 | |
| 138 | Y | B | 0.0000 | |
| 139 | R | B | -2.8344 | |
| 140 | G | B | -1.3689 | |
| 141 | G | B | 0.0000 | |
| 142 | L | B | -0.3048 | |
| 143 | E | B | 0.0000 | |
| 144 | P | B | -1.2531 | |
| 145 | I | B | 0.0000 | |
| 146 | N | B | -2.2299 | |
| 147 | F | B | 0.0000 | |
| 148 | Q | B | -2.0080 | |
| 149 | T | B | -1.2039 | |
| 149A | A | B | -1.3291 | |
| 150 | A | B | -2.1276 | |
| 151 | D | B | -2.4829 | |
| 152 | Q | B | -1.7612 | |
| 153 | A | B | 0.0000 | |
| 154 | R | B | -1.5729 | |
| 155 | E | B | -1.4456 | |
| 156 | L | B | -1.2911 | |
| 157 | I | B | 0.0000 | |
| 158 | N | B | -1.1592 | |
| 159 | S | B | -1.2684 | |
| 160 | W | B | 0.0000 | |
| 161 | V | B | 0.0000 | |
| 162 | E | B | -1.5806 | |
| 163 | S | B | 0.0000 | |
| 164 | Q | B | 0.0000 | |
| 165 | T | B | 0.0000 | |
| 166 | N | B | -0.7112 | |
| 167 | G | B | -0.9498 | |
| 168 | I | B | -0.7148 | |
| 169 | I | B | 0.0000 | |
| 170 | R | B | -2.3645 | |
| 171 | N | B | -1.6776 | |
| 172 | V | B | 0.0000 | |
| 173 | L | B | 0.0000 | |
| 174 | Q | B | -0.7393 | |
| 175 | P | B | -1.0919 | |
| 176 | S | B | -1.1041 | |
| 177 | S | B | -0.9422 | |
| 178 | V | B | 0.0000 | |
| 179 | D | B | -2.7272 | |
| 179A | S | B | -2.1049 | |
| 179B | Q | B | -2.0077 | |
| 180 | T | B | 0.0000 | |
| 181 | A | B | 0.0000 | |
| 182 | M | B | 0.0000 | |
| 183 | V | B | 0.0000 | |
| 184 | L | B | 0.0000 | |
| 185 | V | B | 0.0000 | |
| 186 | N | B | 0.0000 | |
| 187 | A | B | 0.0000 | |
| 188 | I | B | 0.0000 | |
| 189 | V | B | 0.0000 | |
| 190 | F | B | 0.0000 | |
| 191 | K | B | 0.0000 | |
| 192 | G | B | 0.0000 | |
| 193 | L | B | 0.0000 | |
| 194 | W | B | 0.0000 | |
| 195 | E | B | -1.3435 | |
| 196 | K | B | -1.0382 | |
| 197 | A | B | 0.0000 | |
| 198 | F | B | 0.0000 | |
| 199 | K | B | -2.5464 | |
| 200 | D | B | -3.7482 | |
| 201 | E | B | -3.6958 | |
| 202 | D | B | -3.2618 | |
| 203 | T | B | -2.8007 | |
| 204 | Q | B | -2.3673 | |
| 205 | A | B | -1.0994 | |
| 206 | M | B | -0.9320 | |
| 207 | P | B | -1.0390 | |
| 208 | F | B | 0.0000 | |
| 209 | R | B | -2.3872 | |
| 210 | V | B | -1.3456 | |
| 211 | T | B | -1.8177 | |
| 212 | E | B | -2.9969 | |
| 213 | Q | B | -2.4372 | |
| 214 | E | B | -1.6980 | |
| 215 | S | B | -1.5696 | |
| 216 | K | B | -1.0621 | |
| 217 | P | B | -1.1009 | |
| 218 | V | B | 0.0000 | |
| 219 | Q | B | -1.9380 | |
| 220 | M | B | 0.0000 | |
| 221 | M | B | 0.0000 | |
| 222 | Y | B | -1.1799 | |
| 223 | Q | B | 0.0000 | |
| 224 | I | B | -0.0535 | |
| 225 | G | B | 0.0000 | |
| 226 | L | B | -0.1128 | |
| 227 | F | B | 0.0000 | |
| 228 | R | B | -2.6257 | |
| 229 | V | B | 0.0000 | |
| 230 | A | B | 0.0000 | |
| 231 | S | B | -1.0242 | |
| 232 | M | B | -0.9626 | |
| 233 | A | B | -1.1763 | |
| 234 | S | B | -0.9448 | |
| 235 | E | B | -1.8446 | |
| 236 | K | B | -3.1120 | |
| 237 | M | B | 0.0000 | |
| 238 | K | B | -1.2697 | |
| 239 | I | B | 0.0000 | |
| 240 | L | B | 0.0000 | |
| 241 | E | B | 0.0000 | |
| 242 | L | B | 0.0000 | |
| 243 | P | B | -0.3930 | |
| 244 | F | B | 0.0000 | |
| 245 | A | B | 0.0000 | |
| 245A | S | B | -0.6068 | |
| 246 | G | B | -0.1964 | |
| 247 | T | B | 0.2029 | |
| 248 | M | B | 0.0000 | |
| 249 | S | B | 0.0000 | |
| 250 | M | B | 0.0000 | |
| 251 | L | B | 0.0000 | |
| 252 | V | B | 0.0000 | |
| 253 | L | B | 0.0000 | |
| 254 | L | B | 0.0000 | |
| 255 | P | B | 0.0000 | |
| 256 | D | B | -3.3803 | |
| 256A | E | B | -3.1541 | |
| 257 | V | B | -1.8958 | |
| 258 | S | B | -2.0034 | |
| 259 | G | B | -2.4473 | |
| 260 | L | B | 0.0000 | |
| 261 | E | B | -2.4753 | |
| 262 | Q | B | -2.3424 | |
| 263 | L | B | 0.0000 | |
| 264 | E | B | 0.0000 | |
| 265 | S | B | -1.1226 | |
| 266 | I | B | -0.4515 | |
| 267 | I | B | 0.0000 | |
| 268 | N | B | -1.4772 | |
| 269 | F | B | -1.6543 | |
| 270 | E | B | -2.6584 | |
| 271 | K | B | -2.0513 | |
| 272 | L | B | 0.0000 | |
| 273 | T | B | -1.8432 | |
| 274 | E | B | -2.5571 | |
| 275 | W | B | 0.0000 | |
| 276 | T | B | -1.1724 | |
| 277 | S | B | -1.1863 | |
| 278 | S | B | -1.6067 | |
| 279 | N | B | -1.6283 | |
| 280 | V | B | -0.9901 | |
| 281 | M | B | 0.0000 | |
| 281A | E | B | -3.2742 | |
| 281B | E | B | -3.2415 | |
| 282 | R | B | -2.0263 | |
| 283 | K | B | -1.3421 | |
| 284 | I | B | 0.0000 | |
| 285 | K | B | -0.9909 | |
| 286 | V | B | 0.0000 | |
| 287 | Y | B | 0.0000 | |
| 288 | L | B | 0.0000 | |
| 289 | P | B | 0.0000 | |
| 290 | R | B | -1.5747 | |
| 291 | M | B | 0.0000 | |
| 292 | K | B | -2.1466 | |
| 293 | M | B | 0.0000 | |
| 294 | E | B | -0.6854 | |
| 295 | E | B | -0.1775 | |
| 296 | K | B | 0.0000 | |
| 297 | Y | B | 0.0000 | |
| 298 | N | B | -0.8926 | |
| 299 | L | B | 0.0000 | |
| 300 | T | B | -0.2801 | |
| 301 | S | B | -0.3268 | |
| 302 | V | B | 0.0000 | |
| 303 | L | B | 0.0000 | |
| 304 | M | B | 0.3995 | |
| 305 | A | B | 0.1691 | |
| 306 | M | B | -0.4213 | |
| 307 | G | B | -0.2116 | |
| 308 | I | B | 0.0000 | |
| 309 | T | B | -0.1212 | |
| 310 | D | B | -0.8051 | |
| 311 | V | B | 0.0000 | |
| 312 | F | B | 0.0000 | |
| 313 | S | B | -0.5407 | |
| 314 | S | B | -0.8499 | |
| 315 | S | B | -0.8579 | |
| 316 | A | B | -1.4259 | |
| 317 | N | B | -1.9584 | |
| 318 | L | B | 0.0000 | |
| 319 | S | B | -1.0267 | |
| 320 | G | B | -0.6227 | |
| 321 | I | B | 0.0000 | |
| 322 | S | B | 0.0000 | |
| 323 | S | B | -0.7224 | |
| 324 | A | B | -1.2953 | |
| 325 | E | B | -2.1647 | |
| 326 | S | B | -1.4931 | |
| 327 | L | B | 0.0000 | |
| 328 | K | B | -1.0833 | |
| 329 | I | B | 0.0000 | |
| 330 | S | B | -0.6828 | |
| 331 | Q | B | -0.5141 | |
| 332 | A | B | 0.0000 | |
| 333 | V | B | -0.1951 | |
| 334 | H | B | 0.0000 | |
| 335 | A | B | 0.0000 | |
| 336 | A | B | 0.0000 | |
| 337 | H | B | 0.0000 | |
| 338 | A | B | 0.0000 | |
| 339 | E | B | -1.3681 | |
| 340 | I | B | 0.0000 | |
| 341 | N | B | -1.4849 | |
| 342 | E | B | -1.2557 | |
| 343 | A | B | -1.1281 | |
| 344 | G | B | 0.0000 | |
| 345 | R | B | -1.8607 | |
| 346 | E | B | -2.0885 | |
| 347 | V | B | -0.7504 | |
| 348 | V | B | -0.3137 | |
| 349 | G | B | -0.8448 | |
| 351 | A | B | -0.4111 | |
| 352 | E | B | -0.8585 | |
| 353 | A | B | -0.1862 | |
| 354 | G | B | -0.0335 | |
| 355 | V | B | 1.1022 | |
| 356 | D | B | 0.0000 | |
| 357 | A | B | 0.2530 | |
| 358 | A | B | 0.3600 | |
| 359 | S | B | 0.1207 | |
| 360 | V | B | -0.2891 | |
| 361 | S | B | -0.8425 | |
| 363 | E | B | -1.5139 | |
| 363A | E | B | -1.7209 | |
| 364 | F | B | 0.0000 | |
| 365 | R | B | -1.4085 | |
| 366 | A | B | 0.0000 | |
| 367 | D | B | -1.0339 | |
| 368 | H | B | 0.0000 | |
| 369 | P | B | 0.0000 | |
| 370 | F | B | 0.0000 | |
| 371 | L | B | 0.0000 | |
| 372 | F | B | 0.0000 | |
| 373 | C | B | 0.0000 | |
| 374 | I | B | 0.0000 | |
| 375 | K | B | -0.1664 | |
| 376 | H | B | 0.0000 | |
| 377 | I | B | 0.7583 | |
| 378 | A | B | 0.2414 | |
| 379 | T | B | -0.2658 | |
| 380 | N | B | -0.8105 | |
| 381 | A | B | 0.0000 | |
| 382 | V | B | 0.0000 | |
| 383 | L | B | 0.0000 | |
| 384 | F | B | 0.0000 | |
| 385 | F | B | 0.0000 | |
| 386 | G | B | 0.0000 | |
| 387 | R | B | 0.0000 | |
| 388 | C | B | 0.0000 | |
| 389 | V | B | -0.3104 | |
| 390 | S | B | -0.5568 | |
| 391 | P | B | -0.8247 | |
| 24 | G | C | -1.0902 | |
| 25 | S | C | -0.5856 | |
| 26 | I | C | 0.0000 | |
| 27 | G | C | 0.0000 | |
| 28 | A | C | -0.5819 | |
| 29 | A | C | 0.0000 | |
| 30 | S | C | 0.0000 | |
| 31 | M | C | 0.0000 | |
| 32 | E | C | -0.9759 | |
| 33 | F | C | 0.0000 | |
| 34 | C | C | 0.0000 | |
| 35 | F | C | 0.0000 | |
| 36 | D | C | -1.0666 | |
| 37 | V | C | 0.0000 | |
| 38 | F | C | 0.0000 | |
| 39 | K | C | -1.7176 | |
| 40 | E | C | -0.9427 | |
| 41 | L | C | 0.0000 | |
| 42 | K | C | -1.0715 | |
| 43 | V | C | 0.5361 | |
| 44 | H | C | -0.8874 | |
| 45 | H | C | -1.1351 | |
| 46 | A | C | -1.0910 | |
| 47 | N | C | -2.2882 | |
| 48 | E | C | -2.2433 | |
| 49 | N | C | -1.5991 | |
| 50 | I | C | 0.0000 | |
| 51 | F | C | 0.0000 | |
| 52 | Y | C | 0.0000 | |
| 53 | C | C | 0.0000 | |
| 54 | P | C | 0.0000 | |
| 55 | I | C | 0.0000 | |
| 56 | A | C | 0.0000 | |
| 57 | I | C | 0.0000 | |
| 58 | M | C | 0.0000 | |
| 59 | S | C | 0.0000 | |
| 60 | A | C | 0.0000 | |
| 61 | L | C | 0.0000 | |
| 62 | A | C | 0.0000 | |
| 63 | M | C | 0.0000 | |
| 64 | V | C | 0.0000 | |
| 65 | Y | C | 0.0000 | |
| 66 | L | C | -0.3800 | |
| 67 | G | C | 0.0000 | |
| 68 | A | C | 0.0000 | |
| 69 | K | C | -3.0243 | |
| 70 | D | C | -3.0221 | |
| 71 | S | C | -1.8098 | |
| 72 | T | C | 0.0000 | |
| 73 | R | C | -2.0182 | |
| 74 | T | C | -1.8386 | |
| 75 | Q | C | -1.4450 | |
| 76 | I | C | 0.0000 | |
| 77 | N | C | -1.8829 | |
| 78 | K | C | -2.4813 | |
| 79 | V | C | -1.2040 | |
| 80 | V | C | 0.0000 | |
| 81 | R | C | -1.8175 | |
| 82 | F | C | 0.0000 | |
| 83 | D | C | -2.8729 | |
| 83A | K | C | -2.1622 | |
| 84 | L | C | 0.0000 | |
| 85 | P | C | -0.9398 | |
| 86 | G | C | -0.7487 | |
| 87 | F | C | 0.0000 | |
| 87A | G | C | -1.6988 | |
| 87B | D | C | -1.9664 | |
| 87C | S | C | -1.1022 | |
| 87D | I | C | -0.7041 | |
| 87E | E | C | -1.0886 | |
| 87F | A | C | -0.9702 | |
| 87G | Q | C | -0.7527 | |
| 87H | C | C | 0.0000 | |
| 87I | G | C | -1.3832 | |
| 88 | T | C | -0.7576 | |
| 89 | S | C | -0.1800 | |
| 90 | V | C | 0.7536 | |
| 91 | N | C | -0.7332 | |
| 92 | V | C | 0.0000 | |
| 93 | H | C | 0.0000 | |
| 94 | S | C | -1.0323 | |
| 95 | S | C | -0.9483 | |
| 96 | L | C | 0.0000 | |
| 97 | R | C | -1.6141 | |
| 98 | D | C | -2.6688 | |
| 99 | I | C | 0.0000 | |
| 100 | L | C | 0.0000 | |
| 101 | N | C | -2.8584 | |
| 102 | Q | C | -2.3156 | |
| 103 | I | C | 0.0000 | |
| 104 | T | C | -1.6119 | |
| 105 | K | C | -2.5738 | |
| 106 | P | C | -1.7088 | |
| 107 | N | C | -1.2483 | |
| 108 | D | C | -0.9407 | |
| 109A | V | C | 0.0000 | |
| 110 | Y | C | 0.0000 | |
| 111 | S | C | -0.3923 | |
| 112 | F | C | 0.0000 | |
| 113 | S | C | -0.1578 | |
| 114 | L | C | -0.0951 | |
| 115 | A | C | 0.0000 | |
| 116 | S | C | 0.0000 | |
| 117 | R | C | 0.0000 | |
| 118 | L | C | 0.0000 | |
| 119 | Y | C | 0.0000 | |
| 120 | A | C | 0.0000 | |
| 121 | E | C | 0.0000 | |
| 122 | E | C | -3.1207 | |
| 123 | R | C | -3.0013 | |
| 124 | Y | C | 0.0000 | |
| 125 | P | C | -0.9471 | |
| 126 | I | C | -0.4910 | |
| 127 | L | C | -0.4293 | |
| 128 | P | C | -1.1116 | |
| 129 | E | C | -2.1429 | |
| 130 | Y | C | 0.0000 | |
| 131 | L | C | -1.4069 | |
| 132 | Q | C | -2.6119 | |
| 133 | C | C | 0.0000 | |
| 134 | V | C | 0.0000 | |
| 135 | K | C | -3.0607 | |
| 136 | E | C | -2.9456 | |
| 137 | L | C | 0.0000 | |
| 138 | Y | C | 0.0000 | |
| 139 | R | C | -2.6998 | |
| 140 | G | C | -1.2639 | |
| 141 | G | C | 0.0000 | |
| 142 | L | C | 0.0000 | |
| 143 | E | C | -0.5938 | |
| 144 | P | C | -1.3963 | |
| 145 | I | C | 0.0000 | |
| 146 | N | C | -2.2264 | |
| 147 | F | C | 0.0000 | |
| 148 | Q | C | -2.1738 | |
| 149 | T | C | -1.2904 | |
| 149A | A | C | -1.3978 | |
| 150 | A | C | -2.1567 | |
| 151 | D | C | -2.4993 | |
| 152 | Q | C | -1.9790 | |
| 153 | A | C | 0.0000 | |
| 154 | R | C | 0.0000 | |
| 155 | E | C | -1.9779 | |
| 156 | L | C | -1.1575 | |
| 157 | I | C | 0.0000 | |
| 158 | N | C | 0.0000 | |
| 159 | S | C | -1.0128 | |
| 160 | W | C | 0.0000 | |
| 161 | V | C | 0.0000 | |
| 162 | E | C | -1.3113 | |
| 163 | S | C | 0.0000 | |
| 164 | Q | C | 0.0000 | |
| 165 | T | C | 0.0000 | |
| 166 | N | C | -0.5509 | |
| 167 | G | C | -0.7107 | |
| 168 | I | C | -0.6954 | |
| 169 | I | C | 0.0000 | |
| 170 | R | C | -2.5743 | |
| 171 | N | C | -2.6504 | |
| 172 | V | C | 0.0000 | |
| 173 | L | C | 0.0000 | |
| 174 | Q | C | -1.7719 | |
| 175 | P | C | -1.6675 | |
| 176 | S | C | -1.3243 | |
| 177 | S | C | -1.2214 | |
| 178 | V | C | 0.0000 | |
| 179 | D | C | -2.6707 | |
| 179A | S | C | -2.1847 | |
| 179B | Q | C | -2.0068 | |
| 180 | T | C | 0.0000 | |
| 181 | A | C | 0.0000 | |
| 182 | M | C | 0.0000 | |
| 183 | V | C | 0.0000 | |
| 184 | L | C | 0.0000 | |
| 185 | V | C | 0.0000 | |
| 186 | N | C | 0.0000 | |
| 187 | A | C | 0.0000 | |
| 188 | I | C | 0.0000 | |
| 189 | V | C | 0.0000 | |
| 190 | F | C | 0.0000 | |
| 191 | K | C | 0.0000 | |
| 192 | G | C | 0.0000 | |
| 193 | L | C | 0.0000 | |
| 194 | W | C | 0.0000 | |
| 195 | E | C | -1.2336 | |
| 196 | K | C | -0.8519 | |
| 197 | A | C | 0.0000 | |
| 198 | F | C | 0.0000 | |
| 199 | K | C | -2.2627 | |
| 200 | D | C | -3.3760 | |
| 201 | E | C | -3.3075 | |
| 202 | D | C | -2.5159 | |
| 203 | T | C | -2.2069 | |
| 204 | Q | C | -1.7303 | |
| 205 | A | C | -0.7471 | |
| 206 | M | C | -0.6668 | |
| 207 | P | C | -1.1079 | |
| 208 | F | C | 0.0000 | |
| 209 | R | C | -1.9862 | |
| 210 | V | C | -1.4690 | |
| 211 | T | C | -2.0351 | |
| 212 | E | C | -3.1596 | |
| 213 | Q | C | -3.0504 | |
| 214 | E | C | -3.2050 | |
| 215 | S | C | -2.2325 | |
| 216 | K | C | -1.3235 | |
| 217 | P | C | -0.8990 | |
| 218 | V | C | 0.0000 | |
| 219 | Q | C | -1.2938 | |
| 220 | M | C | 0.0000 | |
| 221 | M | C | 0.0000 | |
| 222 | Y | C | -0.7215 | |
| 223 | Q | C | 0.3407 | |
| 224 | I | C | 0.9275 | |
| 225 | G | C | 0.1366 | |
| 226 | L | C | -0.8701 | |
| 227 | F | C | 0.0000 | |
| 228 | R | C | -2.5194 | |
| 229 | V | C | -1.5837 | |
| 230 | A | C | 0.0000 | |
| 231 | S | C | -0.9435 | |
| 232 | M | C | -0.9277 | |
| 233 | A | C | -1.1284 | |
| 234 | S | C | -1.0104 | |
| 235 | E | C | -1.8709 | |
| 236 | K | C | -3.1357 | |
| 237 | M | C | 0.0000 | |
| 238 | K | C | -1.3041 | |
| 239 | I | C | 0.0000 | |
| 240 | L | C | 0.0000 | |
| 241 | E | C | 0.0000 | |
| 242 | L | C | 0.0000 | |
| 243 | P | C | -0.4284 | |
| 244 | F | C | 0.0000 | |
| 245 | A | C | 0.0000 | |
| 245A | S | C | -0.7508 | |
| 246 | G | C | -0.5215 | |
| 247 | T | C | -0.1838 | |
| 248 | M | C | 0.0000 | |
| 249 | S | C | 0.0000 | |
| 250 | M | C | 0.0000 | |
| 251 | L | C | 0.0000 | |
| 252 | V | C | 0.0000 | |
| 253 | L | C | 0.0000 | |
| 254 | L | C | 0.0000 | |
| 255 | P | C | 0.0000 | |
| 256 | D | C | -3.3465 | |
| 256A | E | C | -2.8941 | |
| 257 | V | C | -1.6866 | |
| 258 | S | C | -1.7675 | |
| 259 | G | C | -2.3490 | |
| 260 | L | C | 0.0000 | |
| 261 | E | C | -2.6144 | |
| 262 | Q | C | -2.3600 | |
| 263 | L | C | 0.0000 | |
| 264 | E | C | -1.4443 | |
| 265 | S | C | -1.0773 | |
| 266 | I | C | -0.4014 | |
| 267 | I | C | 0.0000 | |
| 268 | N | C | -1.3349 | |
| 269 | F | C | -1.2521 | |
| 270 | E | C | -2.4898 | |
| 271 | K | C | -1.9465 | |
| 272 | L | C | 0.0000 | |
| 273 | T | C | -1.7822 | |
| 274 | E | C | -2.4963 | |
| 275 | W | C | 0.0000 | |
| 276 | T | C | -0.9160 | |
| 277 | S | C | -1.0121 | |
| 278 | S | C | -1.3611 | |
| 279 | N | C | -1.3736 | |
| 280 | V | C | -0.3330 | |
| 281 | M | C | 0.0000 | |
| 281A | E | C | -3.1386 | |
| 281B | E | C | -3.7002 | |
| 282 | R | C | -3.2341 | |
| 283 | K | C | -2.0042 | |
| 284 | I | C | 0.0000 | |
| 285 | K | C | -0.4252 | |
| 286 | V | C | 0.0000 | |
| 287 | Y | C | -0.4346 | |
| 288 | L | C | 0.0000 | |
| 289 | P | C | 0.0000 | |
| 290 | R | C | -1.3789 | |
| 291 | M | C | 0.0000 | |
| 292 | K | C | -2.5325 | |
| 293 | M | C | 0.0000 | |
| 294 | E | C | -2.5890 | |
| 295 | E | C | -1.6518 | |
| 296 | K | C | -1.5429 | |
| 297 | Y | C | 0.0000 | |
| 298 | N | C | -1.5382 | |
| 299 | L | C | 0.0000 | |
| 300 | T | C | -0.4353 | |
| 301 | S | C | -0.4445 | |
| 302 | V | C | 0.0000 | |
| 303 | L | C | 0.0000 | |
| 304 | M | C | 0.4001 | |
| 305 | A | C | 0.0156 | |
| 306 | M | C | -0.0545 | |
| 307 | G | C | -0.2024 | |
| 308 | I | C | 0.0000 | |
| 309 | T | C | -0.1325 | |
| 310 | D | C | -0.8811 | |
| 311 | V | C | 0.0000 | |
| 312 | F | C | 0.0000 | |
| 313 | S | C | -0.5992 | |
| 314 | S | C | -0.9275 | |
| 315 | S | C | -0.9553 | |
| 316 | A | C | 0.0000 | |
| 317 | N | C | -2.3840 | |
| 318 | L | C | 0.0000 | |
| 319 | S | C | -1.4042 | |
| 320 | G | C | -0.9732 | |
| 321 | I | C | 0.0000 | |
| 322 | S | C | 0.0000 | |
| 323 | S | C | -0.8133 | |
| 324 | A | C | -1.4339 | |
| 325 | E | C | -2.2115 | |
| 326 | S | C | -1.5073 | |
| 327 | L | C | 0.0000 | |
| 328 | K | C | -1.1187 | |
| 329 | I | C | 0.0000 | |
| 330 | S | C | -0.6747 | |
| 331 | Q | C | -0.6287 | |
| 332 | A | C | 0.0000 | |
| 333 | V | C | 0.0000 | |
| 334 | H | C | 0.0000 | |
| 335 | A | C | 0.0000 | |
| 336 | A | C | 0.0000 | |
| 337 | H | C | 0.0000 | |
| 338 | A | C | 0.0000 | |
| 339 | E | C | -1.7473 | |
| 340 | I | C | 0.0000 | |
| 341 | N | C | -1.2490 | |
| 342 | E | C | -1.1383 | |
| 343 | A | C | 0.0000 | |
| 344 | G | C | 0.0000 | |
| 345 | R | C | -1.9196 | |
| 346 | E | C | -1.4365 | |
| 347 | V | C | 0.2959 | |
| 360 | V | C | 1.0831 | |
| 361 | S | C | -0.2634 | |
| 363 | E | C | -1.3963 | |
| 363A | E | C | -1.2160 | |
| 364 | F | C | 0.0000 | |
| 365 | R | C | -1.2349 | |
| 366 | A | C | 0.0000 | |
| 367 | D | C | -0.6957 | |
| 368 | H | C | 0.0000 | |
| 369 | P | C | 0.0000 | |
| 370 | F | C | 0.0000 | |
| 371 | L | C | 0.0000 | |
| 372 | F | C | 0.0000 | |
| 373 | C | C | 0.0000 | |
| 374 | I | C | 0.0000 | |
| 375 | K | C | -0.2208 | |
| 376 | H | C | 0.0000 | |
| 377 | I | C | 0.2070 | |
| 378 | A | C | -0.1860 | |
| 379 | T | C | -0.3961 | |
| 380 | N | C | -0.6402 | |
| 381 | A | C | 0.0000 | |
| 382 | V | C | 0.0000 | |
| 383 | L | C | 0.0000 | |
| 384 | F | C | 0.0000 | |
| 385 | F | C | 0.0000 | |
| 386 | G | C | 0.0000 | |
| 387 | R | C | 0.0000 | |
| 388 | C | C | 0.0000 | |
| 389 | V | C | 0.0000 | |
| 390 | S | C | -0.8813 | |
| 391 | P | C | -0.8225 | |
| 24 | G | D | -1.6959 | |
| 25 | S | D | -1.1762 | |
| 26 | I | D | 0.0000 | |
| 27 | G | D | 0.0000 | |
| 28 | A | D | -0.7039 | |
| 29 | A | D | 0.0000 | |
| 30 | S | D | 0.0000 | |
| 31 | M | D | 0.0000 | |
| 32 | E | D | -1.3012 | |
| 33 | F | D | 0.0000 | |
| 34 | C | D | 0.0000 | |
| 35 | F | D | 0.0000 | |
| 36 | D | D | -1.3026 | |
| 37 | V | D | 0.0000 | |
| 38 | F | D | 0.0000 | |
| 39 | K | D | -1.0342 | |
| 40 | E | D | -0.5787 | |
| 41 | L | D | 0.0000 | |
| 42 | K | D | -0.8199 | |
| 43 | V | D | 0.8343 | |
| 44 | H | D | -0.8029 | |
| 45 | H | D | -1.2374 | |
| 46 | A | D | -1.3858 | |
| 47 | N | D | -2.3682 | |
| 48 | E | D | -2.7725 | |
| 49 | N | D | -1.6724 | |
| 50 | I | D | 0.0000 | |
| 51 | F | D | 0.0000 | |
| 52 | Y | D | 0.0000 | |
| 53 | C | D | 0.0000 | |
| 54 | P | D | 0.0000 | |
| 55 | I | D | 0.0000 | |
| 56 | A | D | 0.0000 | |
| 57 | I | D | 0.0000 | |
| 58 | M | D | 0.0000 | |
| 59 | S | D | 0.0000 | |
| 60 | A | D | 0.0000 | |
| 61 | L | D | 0.0000 | |
| 62 | A | D | 0.0000 | |
| 63 | M | D | 0.0000 | |
| 64 | V | D | 0.0000 | |
| 65 | Y | D | 0.0000 | |
| 66 | L | D | -0.3350 | |
| 67 | G | D | 0.0000 | |
| 68 | A | D | 0.0000 | |
| 69 | K | D | -2.8736 | |
| 70 | D | D | -2.8966 | |
| 71 | S | D | -1.7497 | |
| 72 | T | D | 0.0000 | |
| 73 | R | D | -1.9317 | |
| 74 | T | D | -1.9417 | |
| 75 | Q | D | -1.5273 | |
| 76 | I | D | 0.0000 | |
| 77 | N | D | -2.1125 | |
| 78 | K | D | -2.4496 | |
| 79 | V | D | 0.0000 | |
| 80 | V | D | 0.0000 | |
| 81 | R | D | -2.3411 | |
| 82 | F | D | 0.0000 | |
| 83 | D | D | -3.5365 | |
| 83A | K | D | -3.0777 | |
| 84 | L | D | 0.0000 | |
| 85 | P | D | -1.1652 | |
| 86 | G | D | 0.0000 | |
| 87 | F | D | 0.0000 | |
| 87A | G | D | -2.0236 | |
| 87B | D | D | -2.2476 | |
| 87C | S | D | -1.3727 | |
| 87D | I | D | 0.0000 | |
| 87E | E | D | 0.0000 | |
| 87F | A | D | -0.6823 | |
| 87G | Q | D | -0.4105 | |
| 87H | C | D | 0.0000 | |
| 87I | G | D | 0.0000 | |
| 88 | T | D | -0.5026 | |
| 89 | S | D | 0.0000 | |
| 90 | V | D | 1.3196 | |
| 91 | N | D | 0.2603 | |
| 92 | V | D | 0.0000 | |
| 93 | H | D | 0.0000 | |
| 94 | S | D | -0.6294 | |
| 95 | S | D | -0.7545 | |
| 96 | L | D | 0.0000 | |
| 97 | R | D | -1.4921 | |
| 98 | D | D | -2.5594 | |
| 99 | I | D | 0.0000 | |
| 100 | L | D | 0.0000 | |
| 101 | N | D | -2.6746 | |
| 102 | Q | D | -2.2565 | |
| 103 | I | D | 0.0000 | |
| 104 | T | D | -1.6453 | |
| 105 | K | D | -2.6840 | |
| 106 | P | D | -1.8777 | |
| 107 | N | D | -1.1961 | |
| 108 | D | D | -0.8306 | |
| 109A | V | D | -0.1981 | |
| 110 | Y | D | 0.0000 | |
| 111 | S | D | -0.3901 | |
| 112 | F | D | 0.0000 | |
| 113 | S | D | -0.1758 | |
| 114 | L | D | 0.0317 | |
| 115 | A | D | 0.0000 | |
| 116 | S | D | 0.0000 | |
| 117 | R | D | 0.0000 | |
| 118 | L | D | 0.0000 | |
| 119 | Y | D | 0.0000 | |
| 120 | A | D | 0.0000 | |
| 121 | E | D | 0.0000 | |
| 122 | E | D | -3.0827 | |
| 123 | R | D | -2.9597 | |
| 124 | Y | D | 0.0000 | |
| 125 | P | D | -0.9099 | |
| 126 | I | D | -0.2441 | |
| 127 | L | D | 0.1731 | |
| 128 | P | D | -0.2373 | |
| 129 | E | D | -0.5664 | |
| 130 | Y | D | 0.0000 | |
| 131 | L | D | -0.5879 | |
| 132 | Q | D | -1.3556 | |
| 133 | C | D | 0.0000 | |
| 134 | V | D | 0.0000 | |
| 135 | K | D | -2.8958 | |
| 136 | E | D | -2.3915 | |
| 137 | L | D | 0.0000 | |
| 138 | Y | D | 0.0000 | |
| 139 | R | D | -2.5875 | |
| 140 | G | D | -1.3797 | |
| 141 | G | D | 0.0000 | |
| 142 | L | D | 0.0000 | |
| 143 | E | D | -0.6580 | |
| 144 | P | D | -1.4153 | |
| 145 | I | D | -1.4940 | |
| 146 | N | D | -2.0873 | |
| 147 | F | D | 0.0000 | |
| 148 | Q | D | -1.9688 | |
| 149 | T | D | -1.1453 | |
| 149A | A | D | -1.1995 | |
| 150 | A | D | -1.9386 | |
| 151 | D | D | -2.4579 | |
| 152 | Q | D | -1.8446 | |
| 153 | A | D | 0.0000 | |
| 154 | R | D | -1.7904 | |
| 155 | E | D | -1.7737 | |
| 156 | L | D | -1.1115 | |
| 157 | I | D | 0.0000 | |
| 158 | N | D | -1.2899 | |
| 159 | S | D | -1.1016 | |
| 160 | W | D | 0.0000 | |
| 161 | V | D | 0.0000 | |
| 162 | E | D | -1.3096 | |
| 163 | S | D | 0.0000 | |
| 164 | Q | D | 0.0000 | |
| 165 | T | D | 0.0000 | |
| 166 | N | D | -0.5706 | |
| 167 | G | D | -0.7380 | |
| 168 | I | D | -0.6089 | |
| 169 | I | D | 0.0000 | |
| 170 | R | D | -2.0360 | |
| 171 | N | D | -2.2877 | |
| 172 | V | D | 0.0000 | |
| 173 | L | D | 0.0000 | |
| 174 | Q | D | -1.5498 | |
| 175 | P | D | -1.4410 | |
| 176 | S | D | -1.1227 | |
| 177 | S | D | -0.9878 | |
| 178 | V | D | 0.0000 | |
| 179 | D | D | -2.1098 | |
| 179A | S | D | -1.8660 | |
| 179B | Q | D | -1.7678 | |
| 180 | T | D | 0.0000 | |
| 181 | A | D | 0.0000 | |
| 182 | M | D | 0.0000 | |
| 183 | V | D | 0.0000 | |
| 184 | L | D | 0.0000 | |
| 185 | V | D | 0.0000 | |
| 186 | N | D | 0.0000 | |
| 187 | A | D | 0.0000 | |
| 188 | I | D | 0.0000 | |
| 189 | V | D | 0.0000 | |
| 190 | F | D | 0.0000 | |
| 191 | K | D | 0.0000 | |
| 192 | G | D | 0.0000 | |
| 193 | L | D | 0.0000 | |
| 194 | W | D | 0.0000 | |
| 195 | E | D | -1.6266 | |
| 196 | K | D | -1.2504 | |
| 197 | A | D | 0.0000 | |
| 198 | F | D | 0.0000 | |
| 199 | K | D | -2.4903 | |
| 200 | D | D | -3.3770 | |
| 201 | E | D | -3.4314 | |
| 202 | D | D | -2.5956 | |
| 203 | T | D | -2.5198 | |
| 204 | Q | D | -2.2629 | |
| 205 | A | D | -1.1703 | |
| 206 | M | D | -0.9484 | |
| 207 | P | D | -1.4049 | |
| 208 | F | D | 0.0000 | |
| 209 | R | D | -2.8024 | |
| 210 | V | D | -1.9495 | |
| 211 | T | D | -2.6107 | |
| 212 | E | D | -3.3061 | |
| 213 | Q | D | -3.1484 | |
| 214 | E | D | -3.4222 | |
| 215 | S | D | -2.5551 | |
| 216 | K | D | -1.6504 | |
| 217 | P | D | -1.2880 | |
| 218 | V | D | 0.0000 | |
| 219 | Q | D | -1.8082 | |
| 220 | M | D | 0.0000 | |
| 221 | M | D | 0.0000 | |
| 222 | Y | D | -0.9647 | |
| 223 | Q | D | -0.0057 | |
| 224 | I | D | 0.1413 | |
| 225 | G | D | 0.0000 | |
| 226 | L | D | -0.5652 | |
| 227 | F | D | 0.0000 | |
| 228 | R | D | -2.3554 | |
| 229 | V | D | 0.0000 | |
| 230 | A | D | 0.0000 | |
| 231 | S | D | -1.0243 | |
| 232 | M | D | -0.8921 | |
| 233 | A | D | -1.0082 | |
| 234 | S | D | -0.9266 | |
| 235 | E | D | -1.7527 | |
| 236 | K | D | -2.7215 | |
| 237 | M | D | 0.0000 | |
| 238 | K | D | -1.3151 | |
| 239 | I | D | 0.0000 | |
| 240 | L | D | 0.0000 | |
| 241 | E | D | 0.0000 | |
| 242 | L | D | 0.0000 | |
| 243 | P | D | -0.4685 | |
| 244 | F | D | 0.0000 | |
| 245 | A | D | -1.0021 | |
| 245A | S | D | -0.4910 | |
| 246 | G | D | -0.4451 | |
| 247 | T | D | -0.1059 | |
| 248 | M | D | 0.0000 | |
| 249 | S | D | 0.0000 | |
| 250 | M | D | 0.0000 | |
| 251 | L | D | 0.0000 | |
| 252 | V | D | 0.0000 | |
| 253 | L | D | 0.0000 | |
| 254 | L | D | 0.0000 | |
| 255 | P | D | 0.0000 | |
| 256 | D | D | -3.1847 | |
| 256A | E | D | -2.8852 | |
| 257 | V | D | -1.9419 | |
| 258 | S | D | -1.7412 | |
| 259 | G | D | -2.2418 | |
| 260 | L | D | 0.0000 | |
| 261 | E | D | -2.4647 | |
| 262 | Q | D | -2.1775 | |
| 263 | L | D | 0.0000 | |
| 264 | E | D | 0.0000 | |
| 265 | S | D | -1.0529 | |
| 266 | I | D | -0.5266 | |
| 267 | I | D | 0.0000 | |
| 268 | N | D | -1.3951 | |
| 269 | F | D | -1.4013 | |
| 270 | E | D | -2.6123 | |
| 271 | K | D | -2.0766 | |
| 272 | L | D | 0.0000 | |
| 273 | T | D | -1.8741 | |
| 274 | E | D | -2.6097 | |
| 275 | W | D | 0.0000 | |
| 276 | T | D | -1.1460 | |
| 277 | S | D | -1.2558 | |
| 278 | S | D | -1.6338 | |
| 279 | N | D | -1.7416 | |
| 280 | V | D | -1.1586 | |
| 281 | M | D | 0.0000 | |
| 281A | E | D | -3.3266 | |
| 281B | E | D | -3.3615 | |
| 282 | R | D | -2.6422 | |
| 283 | K | D | -1.7941 | |
| 284 | I | D | 0.0000 | |
| 285 | K | D | -0.9377 | |
| 286 | V | D | 0.0000 | |
| 287 | Y | D | -0.4544 | |
| 288 | L | D | 0.0000 | |
| 289 | P | D | 0.0000 | |
| 290 | R | D | -1.6361 | |
| 291 | M | D | 0.0000 | |
| 292 | K | D | -2.3749 | |
| 293 | M | D | 0.0000 | |
| 294 | E | D | -1.7003 | |
| 295 | E | D | -1.3460 | |
| 296 | K | D | -1.4941 | |
| 297 | Y | D | 0.0000 | |
| 298 | N | D | -1.1877 | |
| 299 | L | D | 0.0000 | |
| 300 | T | D | -0.3162 | |
| 301 | S | D | -0.3405 | |
| 302 | V | D | 0.0000 | |
| 303 | L | D | 0.0000 | |
| 304 | M | D | 0.4031 | |
| 305 | A | D | 0.2082 | |
| 306 | M | D | -0.2181 | |
| 307 | G | D | -0.1836 | |
| 308 | I | D | 0.0000 | |
| 309 | T | D | -0.1140 | |
| 310 | D | D | -0.5533 | |
| 311 | V | D | 0.0000 | |
| 312 | F | D | 0.0000 | |
| 313 | S | D | -0.4988 | |
| 314 | S | D | -0.8387 | |
| 315 | S | D | -0.8240 | |
| 316 | A | D | -1.3740 | |
| 317 | N | D | -1.9500 | |
| 318 | L | D | 0.0000 | |
| 319 | S | D | -1.1631 | |
| 320 | G | D | -0.5677 | |
| 321 | I | D | 0.0000 | |
| 322 | S | D | 0.0000 | |
| 323 | S | D | -0.7124 | |
| 324 | A | D | -1.2957 | |
| 325 | E | D | -2.1231 | |
| 326 | S | D | -1.2844 | |
| 327 | L | D | 0.0000 | |
| 328 | K | D | -0.9237 | |
| 329 | I | D | 0.0000 | |
| 330 | S | D | -0.5563 | |
| 331 | Q | D | -0.5377 | |
| 332 | A | D | 0.0000 | |
| 333 | V | D | 0.0000 | |
| 334 | H | D | 0.0000 | |
| 335 | A | D | 0.0000 | |
| 336 | A | D | 0.0000 | |
| 337 | H | D | -1.0887 | |
| 338 | A | D | 0.0000 | |
| 339 | E | D | -1.7334 | |
| 340 | I | D | 0.0000 | |
| 341 | N | D | 0.0000 | |
| 342 | E | D | -1.0601 | |
| 343 | A | D | 0.0000 | |
| 344 | G | D | 0.0000 | |
| 345 | R | D | -1.9352 | |
| 346 | E | D | -2.0469 | |
| 347 | V | D | -0.1608 | |
| 348 | V | D | 0.9123 | |
| 349 | G | D | -0.2021 | |
| 350 | S | D | -0.1708 | |
| 351 | A | D | -0.3166 | |
| 352 | E | D | -0.6953 | |
| 353 | A | D | 0.1221 | |
| 354 | G | D | 0.0631 | |
| 355 | V | D | 1.0123 | |
| 356 | D | D | 0.0000 | |
| 357 | A | D | 0.1220 | |
| 358 | A | D | 0.2959 | |
| 359 | S | D | -0.0591 | |
| 360 | V | D | 0.0000 | |
| 361 | S | D | -1.2168 | |
| 363 | E | D | -2.1806 | |
| 363A | E | D | -1.6004 | |
| 364 | F | D | 0.0000 | |
| 365 | R | D | -1.2206 | |
| 366 | A | D | 0.0000 | |
| 367 | D | D | -0.8083 | |
| 368 | H | D | -1.4043 | |
| 369 | P | D | 0.0000 | |
| 370 | F | D | 0.0000 | |
| 371 | L | D | 0.0000 | |
| 372 | F | D | 0.0000 | |
| 373 | C | D | 0.0000 | |
| 374 | I | D | 0.0000 | |
| 375 | K | D | -0.0610 | |
| 376 | H | D | 0.0000 | |
| 377 | I | D | 0.4963 | |
| 378 | A | D | -0.3435 | |
| 379 | T | D | 0.0000 | |
| 380 | N | D | -0.2517 | |
| 381 | A | D | 0.0000 | |
| 382 | V | D | 0.0000 | |
| 383 | L | D | 0.0000 | |
| 384 | F | D | 0.0000 | |
| 385 | F | D | 0.0000 | |
| 386 | G | D | 0.0000 | |
| 387 | R | D | 0.0000 | |
| 388 | C | D | 0.0000 | |
| 389 | V | D | 0.0000 | |
| 390 | S | D | -1.1039 | |
| 391 | P | D | -1.0618 |
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 | -0.6418 | 2.0089 | View | CSV | PDB |
| 4.5 | -0.708 | 1.8671 | View | CSV | PDB |
| 5.0 | -0.792 | 1.8526 | View | CSV | PDB |
| 5.5 | -0.8797 | 1.8541 | View | CSV | PDB |
| 6.0 | -0.9557 | 1.858 | View | CSV | PDB |
| 6.5 | -1.0077 | 1.8659 | View | CSV | PDB |
| 7.0 | -1.0321 | 1.8778 | View | CSV | PDB |
| 7.5 | -1.0357 | 1.9032 | View | CSV | PDB |
| 8.0 | -1.0276 | 1.9646 | View | CSV | PDB |
| 8.5 | -1.0115 | 2.0256 | View | CSV | PDB |
| 9.0 | -0.9874 | 2.0848 | 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