| Chain sequence(s) |
A: KIPGNDNSTATLCLGHHAVPNGTIVKTITNDRIEVTNATELVQNSSIGEICDSPHQILDGGNCTLIDALLGDPQCDGFQNKEWDLFVERSRANSNCYPYEVPDYVSLRSLVASSGTLEFKNESFNWTGVKQNGTSSACIRGSSSSFFSRLNWLTHLNYTYPALNVTMPNKEQFDKLYIWGVHHPATDKDQISLFAQPSGRITVSTKRSQQAVIPNIGSRPRIRDIPSRISIYWTIVKPGDILLINSTGNLIAPRGYFKIRSGKSSIMRSDAPIGKCKSECITPNGSIPNDKPFQNVNRITYGACPRYVKQSTLKLATGMRNVPEKQTRGIFGAIAGFIENGWEGMVDGWYGFRHQNSEGRGQAADLKSTQAAIDQINGKLNRLIGKTNEKFHQIEKEFSEVEGRVQDLEKYVEDTKIDLWSYNAELLVALENQHTIDLTDSEMNKLFEKTKKQLRENAEDMGNGCFKIYHKCDNACIRSIRNETYDHNVYRDEALNNRFQI
C: KIPGNDNSTATLCLGHHAVPNGTIVKTITNDRIEVTNATELVQNSSIGEICDSPHQILDGGNCTLIDALLGDPQCDGFQNKEWDLFVERSRANSNCYPYEVPDYVSLRSLVASSGTLEFKNESFNWTGVKQNGTSSACIRGSSSSFFSRLNWLTHLNYTYPALNVTMPNKEQFDKLYIWGVHHPATDKDQISLFAQPSGRITVSTKRSQQAVIPNIGSRPRIRDIPSRISIYWTIVKPGDILLINSTGNLIAPRGYFKIRSGKSSIMRSDAPIGKCKSECITPNGSIPNDKPFQNVNRITYGACPRYVKQSTLKLATGMRNVPEKQTRGIFGAIAGFIENGWEGMVDGWYGFRHQNSEGRGQAADLKSTQAAIDQINGKLNRLIGKTNEKFHQIEKEFSEVEGRVQDLEKYVEDTKIDLWSYNAELLVALENQHTIDLTDSEMNKLFEKTKKQLRENAEDMGNGCFKIYHKCDNACIRSIRNETYDHNVYRDEALNNRFQI B: KIPGNDNSTATLCLGHHAVPNGTIVKTITNDRIEVTNATELVQNSSIGEICDSPHQILDGGNCTLIDALLGDPQCDGFQNKEWDLFVERSRANSNCYPYEVPDYVSLRSLVASSGTLEFKNESFNWTGVKQNGTSSACIRGSSSSFFSRLNWLTHLNYTYPALNVTMPNKEQFDKLYIWGVHHPATDKDQISLFAQPSGRITVSTKRSQQAVIPNIGSRPRIRDIPSRISIYWTIVKPGDILLINSTGNLIAPRGYFKIRSGKSSIMRSDAPIGKCKSECITPNGSIPNDKPFQNVNRITYGACPRYVKQSTLKLATGMRNVPEKQTRGIFGAIAGFIENGWEGMVDGWYGFRHQNSEGRGQAADLKSTQAAIDQINGKLNRLIGKTNEKFHQIEKEFSEVEGRVQDLEKYVEDTKIDLWSYNAELLVALENQHTIDLTDSEMNKLFEKTKKQLRENAEDMGNGCFKIYHKCDNACIRSIRNETYDHNVYRDEALNNRFQI 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] (00:00:06)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:06)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:06)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:06)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:15)
[INFO] FoldX: Starting FoldX energy minimization (00:00:15)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:55:39)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/ebf698d382dc1e9/tmp/folded.pdb (00:55:39)
[INFO] Main: Simulation completed successfully. (01:18:03)
|
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 | -1.5507 | |
| 2 | I | A | -0.9498 | |
| 3 | P | A | -1.2975 | |
| 4 | G | A | -1.9592 | |
| 5 | N | A | -3.0341 | |
| 6 | D | A | -3.4516 | |
| 7 | N | A | -3.3261 | |
| 8 | S | A | -2.2144 | |
| 9 | T | A | -1.9701 | |
| 10 | A | A | 0.0000 | |
| 11 | T | A | -0.5415 | |
| 12 | L | A | 0.0000 | |
| 13 | C | A | -0.4841 | |
| 14 | L | A | 0.0000 | |
| 15 | G | A | 0.0000 | |
| 16 | H | A | 0.0000 | |
| 17 | H | A | 0.0000 | |
| 18 | A | A | 0.0000 | |
| 19 | V | A | -0.7233 | |
| 20 | P | A | -1.1046 | |
| 21 | N | A | -1.5732 | |
| 22 | G | A | -0.9987 | |
| 23 | T | A | -0.7441 | |
| 24 | I | A | -0.5294 | |
| 25 | V | A | 0.0000 | |
| 26 | K | A | -1.8580 | |
| 27 | T | A | 0.0000 | |
| 28 | I | A | 0.0000 | |
| 29 | T | A | -1.7492 | |
| 30 | N | A | -2.8391 | |
| 31 | D | A | -3.2864 | |
| 32 | R | A | -2.8115 | |
| 33 | I | A | -1.4030 | |
| 34 | E | A | -1.1796 | |
| 35 | V | A | 0.0000 | |
| 36 | T | A | 0.0000 | |
| 37 | N | A | -1.5088 | |
| 38 | A | A | -0.8395 | |
| 39 | T | A | -0.6606 | |
| 40 | E | A | -0.8594 | |
| 41 | L | A | 0.0000 | |
| 42 | V | A | 0.0000 | |
| 43 | Q | A | -1.2235 | |
| 44 | N | A | -1.4908 | |
| 45 | S | A | -0.7097 | |
| 46 | S | A | -0.2174 | |
| 47 | I | A | 0.8441 | |
| 48 | G | A | -0.2768 | |
| 49 | E | A | -1.1435 | |
| 50 | I | A | 0.0000 | |
| 51 | C | A | 0.0000 | |
| 52 | D | A | -1.7055 | |
| 53 | S | A | -1.8073 | |
| 54 | P | A | -1.3517 | |
| 55 | H | A | 0.0000 | |
| 56 | Q | A | -1.7230 | |
| 57 | I | A | -0.9274 | |
| 58 | L | A | 0.0000 | |
| 59 | D | A | -1.0940 | |
| 60 | G | A | 0.0000 | |
| 61 | G | A | -1.4641 | |
| 62 | N | A | -1.9327 | |
| 63 | C | A | 0.0000 | |
| 64 | T | A | -0.9522 | |
| 65 | L | A | 0.0000 | |
| 66 | I | A | 0.0000 | |
| 67 | D | A | 0.0000 | |
| 68 | A | A | 0.0000 | |
| 69 | L | A | 0.0000 | |
| 70 | L | A | 0.0000 | |
| 71 | G | A | 0.0000 | |
| 72 | D | A | 0.0000 | |
| 73 | P | A | -1.4809 | |
| 74 | Q | A | -2.2085 | |
| 75 | C | A | 0.0000 | |
| 76 | D | A | -2.6870 | |
| 77 | G | A | -1.9870 | |
| 78 | F | A | -2.2461 | |
| 79 | Q | A | -2.8822 | |
| 80 | N | A | -3.4407 | |
| 81 | K | A | -2.9648 | |
| 82 | E | A | -3.0584 | |
| 83 | W | A | 0.0000 | |
| 84 | D | A | -1.2258 | |
| 85 | L | A | 0.0000 | |
| 86 | F | A | 0.0000 | |
| 87 | V | A | 0.0000 | |
| 88 | E | A | 0.0000 | |
| 89 | R | A | 0.0000 | |
| 90 | S | A | -2.2000 | |
| 91 | R | A | -2.6992 | |
| 92 | A | A | -1.9665 | |
| 93 | N | A | -2.2678 | |
| 94 | S | A | -1.2613 | |
| 95 | N | A | -1.2938 | |
| 96 | C | A | 0.0000 | |
| 97 | Y | A | 0.0000 | |
| 98 | P | A | 0.0000 | |
| 99 | Y | A | -0.2920 | |
| 100 | E | A | -0.8236 | |
| 101 | V | A | 0.0000 | |
| 102 | P | A | -0.8768 | |
| 103 | D | A | -1.5929 | |
| 104 | Y | A | -0.4259 | |
| 105 | V | A | -0.2492 | |
| 106 | S | A | 0.0000 | |
| 107 | L | A | 0.0000 | |
| 108 | R | A | 0.0000 | |
| 109 | S | A | -0.1282 | |
| 110 | L | A | 0.0000 | |
| 111 | V | A | 0.0000 | |
| 112 | A | A | 0.0000 | |
| 113 | S | A | -0.6816 | |
| 114 | S | A | 0.0000 | |
| 115 | G | A | 0.0000 | |
| 116 | T | A | 0.0000 | |
| 117 | L | A | 0.0000 | |
| 118 | E | A | -2.5489 | |
| 119 | F | A | -2.0934 | |
| 120 | K | A | -2.6919 | |
| 121 | N | A | -2.3299 | |
| 122 | E | A | -1.6393 | |
| 123 | S | A | -1.1981 | |
| 124 | F | A | 0.0000 | |
| 125 | N | A | -1.5488 | |
| 126 | W | A | 0.0000 | |
| 127 | T | A | -0.8252 | |
| 128 | G | A | -0.9130 | |
| 129 | V | A | 0.0000 | |
| 130 | K | A | -2.3052 | |
| 131 | Q | A | -2.0859 | |
| 132 | N | A | -2.0076 | |
| 133 | G | A | -1.2292 | |
| 134 | T | A | -0.4800 | |
| 135 | S | A | -0.0037 | |
| 136 | S | A | -0.4120 | |
| 137 | A | A | -0.5394 | |
| 138 | C | A | 0.0000 | |
| 139 | I | A | 0.0496 | |
| 140 | R | A | -1.2407 | |
| 141 | G | A | -0.9736 | |
| 142 | S | A | -0.5447 | |
| 143 | S | A | -0.4870 | |
| 144 | S | A | -0.2545 | |
| 145 | S | A | -0.4420 | |
| 146 | F | A | 0.0000 | |
| 147 | F | A | 0.0000 | |
| 148 | S | A | -0.8032 | |
| 149 | R | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | N | A | 0.0000 | |
| 152 | W | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | T | A | -0.8028 | |
| 155 | H | A | -0.3581 | |
| 156 | L | A | -0.4926 | |
| 157 | N | A | -0.7145 | |
| 158 | Y | A | 0.8294 | |
| 159 | T | A | 0.0089 | |
| 160 | Y | A | 0.0000 | |
| 161 | P | A | -0.2206 | |
| 162 | A | A | -0.5563 | |
| 163 | L | A | 0.0000 | |
| 164 | N | A | -1.5479 | |
| 165 | V | A | 0.0000 | |
| 166 | T | A | -0.4234 | |
| 167 | M | A | -0.2250 | |
| 168 | P | A | -0.5787 | |
| 169 | N | A | 0.0000 | |
| 170 | K | A | -2.4419 | |
| 171 | E | A | -2.1189 | |
| 172 | Q | A | -1.8876 | |
| 173 | F | A | -1.1876 | |
| 174 | D | A | -1.5973 | |
| 175 | K | A | 0.0000 | |
| 176 | L | A | 0.0000 | |
| 177 | Y | A | 0.0000 | |
| 178 | I | A | 0.0000 | |
| 179 | W | A | 0.0000 | |
| 180 | G | A | 0.0000 | |
| 181 | V | A | 0.0000 | |
| 182 | H | A | 0.0000 | |
| 183 | H | A | 0.0000 | |
| 184 | P | A | 0.0000 | |
| 185 | A | A | 0.0000 | |
| 186 | T | A | -1.6470 | |
| 187 | D | A | -2.7812 | |
| 188 | K | A | -2.7730 | |
| 189 | D | A | -1.9744 | |
| 190 | Q | A | 0.0000 | |
| 191 | I | A | -0.5038 | |
| 192 | S | A | -0.5039 | |
| 193 | L | A | -0.0501 | |
| 194 | F | A | 0.0000 | |
| 195 | A | A | 0.0730 | |
| 196 | Q | A | -0.5269 | |
| 197 | P | A | -0.9784 | |
| 198 | S | A | -0.7271 | |
| 199 | G | A | 0.0000 | |
| 200 | R | A | -1.1394 | |
| 201 | I | A | 0.0000 | |
| 202 | T | A | 0.0000 | |
| 203 | V | A | 0.0000 | |
| 204 | S | A | 0.0000 | |
| 205 | T | A | 0.0000 | |
| 206 | K | A | -1.3560 | |
| 207 | R | A | -1.0378 | |
| 208 | S | A | -0.7528 | |
| 209 | Q | A | -0.7168 | |
| 210 | Q | A | -0.3946 | |
| 211 | A | A | -0.0496 | |
| 212 | V | A | 0.1788 | |
| 213 | I | A | 0.4950 | |
| 214 | P | A | 0.1357 | |
| 215 | N | A | 0.0000 | |
| 216 | I | A | -0.5665 | |
| 217 | G | A | -0.5130 | |
| 218 | S | A | -0.5668 | |
| 219 | R | A | 0.0000 | |
| 220 | P | A | 0.0000 | |
| 221 | R | A | -2.5561 | |
| 222 | I | A | -1.9619 | |
| 223 | R | A | -2.1319 | |
| 224 | D | A | -2.6864 | |
| 225 | I | A | -1.5370 | |
| 226 | P | A | -1.2739 | |
| 227 | S | A | 0.0000 | |
| 228 | R | A | 0.0000 | |
| 229 | I | A | 0.0000 | |
| 230 | S | A | 0.0000 | |
| 231 | I | A | 0.0000 | |
| 232 | Y | A | 0.0090 | |
| 233 | W | A | 0.2986 | |
| 234 | T | A | 0.0000 | |
| 235 | I | A | -0.1943 | |
| 236 | V | A | 0.0000 | |
| 237 | K | A | -1.9726 | |
| 238 | P | A | -1.7054 | |
| 239 | G | A | -1.5231 | |
| 240 | D | A | 0.0000 | |
| 241 | I | A | -0.4211 | |
| 242 | L | A | 0.0000 | |
| 243 | L | A | 0.0000 | |
| 244 | I | A | 0.0000 | |
| 245 | N | A | -0.9182 | |
| 246 | S | A | 0.0000 | |
| 247 | T | A | -0.7674 | |
| 248 | G | A | 0.0000 | |
| 249 | N | A | 0.0000 | |
| 250 | L | A | 0.0000 | |
| 251 | I | A | 0.0000 | |
| 252 | A | A | 0.0000 | |
| 253 | P | A | 0.0000 | |
| 254 | R | A | -1.2053 | |
| 255 | G | A | 0.0000 | |
| 256 | Y | A | 0.0000 | |
| 257 | F | A | 0.0000 | |
| 258 | K | A | -1.3688 | |
| 259 | I | A | -1.1247 | |
| 260 | R | A | -2.1510 | |
| 261 | S | A | -1.4633 | |
| 262 | G | A | -1.4020 | |
| 263 | K | A | -1.4854 | |
| 264 | S | A | 0.0000 | |
| 265 | S | A | 0.0000 | |
| 266 | I | A | -0.2592 | |
| 267 | M | A | 0.0000 | |
| 268 | R | A | -2.5110 | |
| 269 | S | A | 0.0000 | |
| 270 | D | A | -2.8545 | |
| 271 | A | A | -1.5371 | |
| 272 | P | A | -0.9665 | |
| 273 | I | A | -0.5200 | |
| 274 | G | A | -1.0167 | |
| 275 | K | A | -2.0713 | |
| 276 | C | A | -1.4931 | |
| 277 | K | A | -2.3863 | |
| 278 | S | A | -1.5155 | |
| 279 | E | A | -1.8171 | |
| 280 | C | A | 0.0000 | |
| 281 | I | A | 0.0000 | |
| 282 | T | A | 0.0000 | |
| 283 | P | A | -1.5490 | |
| 284 | N | A | -1.5678 | |
| 285 | G | A | 0.0000 | |
| 286 | S | A | 0.0000 | |
| 287 | I | A | 0.0000 | |
| 288 | P | A | -1.0376 | |
| 289 | N | A | -1.6802 | |
| 290 | D | A | -1.9506 | |
| 291 | K | A | -1.3864 | |
| 292 | P | A | -1.1325 | |
| 293 | F | A | 0.0000 | |
| 294 | Q | A | 0.0000 | |
| 295 | N | A | -1.3435 | |
| 296 | V | A | -0.9474 | |
| 297 | N | A | -0.9205 | |
| 298 | R | A | -1.0380 | |
| 299 | I | A | -0.7030 | |
| 300 | T | A | -0.4204 | |
| 301 | Y | A | 0.0000 | |
| 302 | G | A | 0.0000 | |
| 303 | A | A | -1.8855 | |
| 304 | C | A | 0.0000 | |
| 305 | P | A | 0.0000 | |
| 306 | R | A | -0.7437 | |
| 307 | Y | A | -0.7269 | |
| 308 | V | A | 0.0000 | |
| 309 | K | A | -1.9669 | |
| 310 | Q | A | -1.3645 | |
| 311 | S | A | -1.1445 | |
| 312 | T | A | -0.9930 | |
| 313 | L | A | 0.0000 | |
| 314 | K | A | -0.9492 | |
| 315 | L | A | 0.0000 | |
| 316 | A | A | 0.0000 | |
| 317 | T | A | -0.6008 | |
| 318 | G | A | 0.0000 | |
| 319 | M | A | 0.0000 | |
| 320 | R | A | -0.6140 | |
| 321 | N | A | 0.0000 | |
| 322 | V | A | 0.0000 | |
| 323 | P | A | -2.0350 | |
| 324 | E | A | -2.9674 | |
| 325 | K | A | -3.0686 | |
| 326 | Q | A | -2.4820 | |
| 327 | T | A | -1.7275 | |
| 328 | R | A | -1.7184 | |
| 329 | G | A | 0.0174 | |
| 330 | I | A | 1.8913 | |
| 331 | F | A | 1.9270 | |
| 332 | G | A | 0.7874 | |
| 333 | A | A | -0.3286 | |
| 334 | I | A | 0.0000 | |
| 335 | A | A | -0.8561 | |
| 336 | G | A | -0.8808 | |
| 337 | F | A | 0.0000 | |
| 338 | I | A | 0.0000 | |
| 339 | E | A | -2.0441 | |
| 340 | N | A | -2.2903 | |
| 341 | G | A | 0.0000 | |
| 342 | W | A | 0.0000 | |
| 343 | E | A | -1.4013 | |
| 344 | G | A | -0.8943 | |
| 345 | M | A | 0.0000 | |
| 346 | V | A | 0.6239 | |
| 347 | D | A | -0.7507 | |
| 348 | G | A | 0.0000 | |
| 349 | W | A | 0.3571 | |
| 350 | Y | A | 0.0000 | |
| 351 | G | A | 0.0000 | |
| 352 | F | A | 0.0000 | |
| 353 | R | A | -1.3354 | |
| 354 | H | A | -1.5405 | |
| 355 | Q | A | -2.0016 | |
| 356 | N | A | 0.0000 | |
| 357 | S | A | -3.0117 | |
| 358 | E | A | -3.0837 | |
| 359 | G | A | -2.4767 | |
| 360 | R | A | -2.7476 | |
| 361 | G | A | -1.9033 | |
| 362 | Q | A | -1.2974 | |
| 363 | A | A | -0.6929 | |
| 364 | A | A | -0.2378 | |
| 365 | D | A | 0.0000 | |
| 366 | L | A | 0.2158 | |
| 367 | K | A | -0.6859 | |
| 368 | S | A | 0.0000 | |
| 369 | T | A | 0.0000 | |
| 370 | Q | A | -0.9703 | |
| 371 | A | A | -0.8016 | |
| 372 | A | A | 0.0000 | |
| 373 | I | A | -1.0816 | |
| 374 | D | A | -2.3104 | |
| 375 | Q | A | -1.5631 | |
| 376 | I | A | 0.0000 | |
| 377 | N | A | -2.1112 | |
| 378 | G | A | -2.0680 | |
| 379 | K | A | 0.0000 | |
| 380 | L | A | -1.0457 | |
| 381 | N | A | -1.8963 | |
| 382 | R | A | -1.3949 | |
| 383 | L | A | 0.0000 | |
| 384 | I | A | -1.1186 | |
| 385 | G | A | -1.9002 | |
| 386 | K | A | -2.4645 | |
| 387 | T | A | -2.0590 | |
| 388 | N | A | -2.2543 | |
| 389 | E | A | -2.4918 | |
| 390 | K | A | -1.4007 | |
| 391 | F | A | -0.6030 | |
| 392 | H | A | -0.4991 | |
| 393 | Q | A | -0.6040 | |
| 394 | I | A | -0.6808 | |
| 395 | E | A | -1.0695 | |
| 396 | K | A | -1.5343 | |
| 397 | E | A | -2.3974 | |
| 398 | F | A | -1.0611 | |
| 399 | S | A | -0.9808 | |
| 400 | E | A | -1.6088 | |
| 401 | V | A | -0.0407 | |
| 402 | E | A | -0.7681 | |
| 403 | G | A | 0.0000 | |
| 404 | R | A | -0.5432 | |
| 405 | V | A | -0.1131 | |
| 406 | Q | A | -0.9191 | |
| 407 | D | A | -0.8280 | |
| 408 | L | A | 0.0000 | |
| 409 | E | A | 0.0000 | |
| 410 | K | A | -1.8514 | |
| 411 | Y | A | 0.0000 | |
| 412 | V | A | 0.0000 | |
| 413 | E | A | 0.0000 | |
| 414 | D | A | -1.3003 | |
| 415 | T | A | -0.7337 | |
| 416 | K | A | -0.5431 | |
| 417 | I | A | -0.6861 | |
| 418 | D | A | -0.6835 | |
| 419 | L | A | 0.0000 | |
| 420 | W | A | 0.0000 | |
| 421 | S | A | 0.0000 | |
| 422 | Y | A | -0.2504 | |
| 423 | N | A | 0.0000 | |
| 424 | A | A | 0.0000 | |
| 425 | E | A | -0.8454 | |
| 426 | L | A | 0.0000 | |
| 427 | L | A | 0.0000 | |
| 428 | V | A | 0.0000 | |
| 429 | A | A | 0.0000 | |
| 430 | L | A | 0.0133 | |
| 431 | E | A | 0.0000 | |
| 432 | N | A | 0.0000 | |
| 433 | Q | A | -0.5658 | |
| 434 | H | A | -0.6798 | |
| 435 | T | A | 0.0000 | |
| 436 | I | A | -0.7144 | |
| 437 | D | A | -1.5693 | |
| 438 | L | A | 0.0000 | |
| 439 | T | A | 0.0000 | |
| 440 | D | A | -1.0584 | |
| 441 | S | A | -0.9260 | |
| 442 | E | A | 0.0000 | |
| 443 | M | A | 0.0000 | |
| 444 | N | A | -1.1041 | |
| 445 | K | A | -1.1757 | |
| 446 | L | A | 0.0000 | |
| 447 | F | A | 0.0000 | |
| 448 | E | A | -1.6808 | |
| 449 | K | A | -1.7395 | |
| 450 | T | A | 0.0000 | |
| 451 | K | A | -1.6217 | |
| 452 | K | A | -1.3932 | |
| 453 | Q | A | -1.7253 | |
| 454 | L | A | 0.0000 | |
| 455 | R | A | -1.1940 | |
| 456 | E | A | -0.7941 | |
| 457 | N | A | 0.0000 | |
| 458 | A | A | 0.0000 | |
| 459 | E | A | 0.0000 | |
| 460 | D | A | -0.8004 | |
| 461 | M | A | -0.5503 | |
| 462 | G | A | -1.1163 | |
| 463 | N | A | -1.7624 | |
| 464 | G | A | 0.0000 | |
| 465 | C | A | -0.5786 | |
| 466 | F | A | 0.0000 | |
| 467 | K | A | -0.6387 | |
| 468 | I | A | 0.0000 | |
| 469 | Y | A | 0.0000 | |
| 470 | H | A | 0.0000 | |
| 471 | K | A | -2.2817 | |
| 472 | C | A | 0.0000 | |
| 473 | D | A | -2.4532 | |
| 474 | N | A | -2.3018 | |
| 475 | A | A | -1.3374 | |
| 476 | C | A | 0.0000 | |
| 477 | I | A | 0.0000 | |
| 478 | R | A | -3.0289 | |
| 479 | S | A | -2.5675 | |
| 480 | I | A | 0.0000 | |
| 481 | R | A | -2.4612 | |
| 482 | N | A | -3.0246 | |
| 483 | E | A | -3.2447 | |
| 484 | T | A | -2.1263 | |
| 485 | Y | A | 0.0000 | |
| 486 | D | A | -1.5008 | |
| 487 | H | A | 0.0000 | |
| 488 | N | A | -1.2480 | |
| 489 | V | A | 0.4474 | |
| 490 | Y | A | -0.5864 | |
| 491 | R | A | -1.5590 | |
| 492 | D | A | -2.1690 | |
| 493 | E | A | -2.2671 | |
| 494 | A | A | 0.0000 | |
| 495 | L | A | 0.0000 | |
| 496 | N | A | -1.9335 | |
| 497 | N | A | -1.5090 | |
| 498 | R | A | -0.9987 | |
| 499 | F | A | -0.5906 | |
| 500 | Q | A | -0.7559 | |
| 501 | I | A | 0.7855 | |
| 1 | K | B | -1.4502 | |
| 2 | I | B | -0.7231 | |
| 3 | P | B | -1.1908 | |
| 4 | G | B | -1.9203 | |
| 5 | N | B | -3.0144 | |
| 6 | D | B | -3.4757 | |
| 7 | N | B | -3.4379 | |
| 8 | S | B | -2.2409 | |
| 9 | T | B | -2.0964 | |
| 10 | A | B | 0.0000 | |
| 11 | T | B | 0.0000 | |
| 12 | L | B | 0.0000 | |
| 13 | C | B | -0.3737 | |
| 14 | L | B | 0.0000 | |
| 15 | G | B | 0.0000 | |
| 16 | H | B | 0.0000 | |
| 17 | H | B | 0.0000 | |
| 18 | A | B | 0.0000 | |
| 19 | V | B | -0.7626 | |
| 20 | P | B | -1.1200 | |
| 21 | N | B | -1.5744 | |
| 22 | G | B | -0.8948 | |
| 23 | T | B | -0.4932 | |
| 24 | I | B | 0.1540 | |
| 25 | V | B | 0.0000 | |
| 26 | K | B | -1.1941 | |
| 27 | T | B | 0.0000 | |
| 28 | I | B | 0.0000 | |
| 29 | T | B | 0.0000 | |
| 30 | N | B | -2.1701 | |
| 31 | D | B | -1.8449 | |
| 32 | R | B | -2.0064 | |
| 33 | I | B | -0.9320 | |
| 34 | E | B | -0.8293 | |
| 35 | V | B | 0.0000 | |
| 36 | T | B | 0.0000 | |
| 37 | N | B | -1.4330 | |
| 38 | A | B | -0.7637 | |
| 39 | T | B | -0.6981 | |
| 40 | E | B | -0.9175 | |
| 41 | L | B | 0.0000 | |
| 42 | V | B | 0.0000 | |
| 43 | Q | B | 0.0000 | |
| 44 | N | B | -1.2968 | |
| 45 | S | B | -0.6256 | |
| 46 | S | B | -0.2003 | |
| 47 | I | B | 0.7608 | |
| 48 | G | B | -0.3088 | |
| 49 | E | B | -1.1473 | |
| 50 | I | B | 0.0000 | |
| 51 | C | B | 0.0000 | |
| 52 | D | B | -1.7281 | |
| 53 | S | B | -1.8471 | |
| 54 | P | B | -1.4427 | |
| 55 | H | B | -1.6737 | |
| 56 | Q | B | -1.9334 | |
| 57 | I | B | -1.0664 | |
| 58 | L | B | 0.0000 | |
| 59 | D | B | -1.1540 | |
| 60 | G | B | 0.0000 | |
| 61 | G | B | -1.4356 | |
| 62 | N | B | -1.7761 | |
| 63 | C | B | 0.0000 | |
| 64 | T | B | -0.9193 | |
| 65 | L | B | 0.0000 | |
| 66 | I | B | 0.0000 | |
| 67 | D | B | 0.0000 | |
| 68 | A | B | 0.0000 | |
| 69 | L | B | 0.0000 | |
| 70 | L | B | 0.0000 | |
| 71 | G | B | 0.0000 | |
| 72 | D | B | 0.0000 | |
| 73 | P | B | 0.0000 | |
| 74 | Q | B | -1.4734 | |
| 75 | C | B | 0.0000 | |
| 76 | D | B | -2.3874 | |
| 77 | G | B | -1.7941 | |
| 78 | F | B | -1.9933 | |
| 79 | Q | B | -2.6721 | |
| 80 | N | B | -2.9011 | |
| 81 | K | B | -2.5278 | |
| 82 | E | B | -2.8884 | |
| 83 | W | B | 0.0000 | |
| 84 | D | B | -1.8648 | |
| 85 | L | B | 0.0000 | |
| 86 | F | B | 0.0000 | |
| 87 | V | B | 0.0000 | |
| 88 | E | B | 0.0000 | |
| 89 | R | B | -2.2405 | |
| 90 | S | B | -2.1419 | |
| 91 | R | B | -2.7312 | |
| 92 | A | B | -2.0345 | |
| 93 | N | B | -2.3242 | |
| 94 | S | B | -1.4076 | |
| 95 | N | B | -1.6990 | |
| 96 | C | B | 0.0000 | |
| 97 | Y | B | 0.0000 | |
| 98 | P | B | 0.0000 | |
| 99 | Y | B | -0.0897 | |
| 100 | E | B | -0.5671 | |
| 101 | V | B | 0.0000 | |
| 102 | P | B | -0.8129 | |
| 103 | D | B | -1.5582 | |
| 104 | Y | B | -0.3386 | |
| 105 | V | B | -0.2464 | |
| 106 | S | B | 0.0000 | |
| 107 | L | B | 0.0000 | |
| 108 | R | B | -0.2235 | |
| 109 | S | B | -0.2501 | |
| 110 | L | B | 0.0000 | |
| 111 | V | B | 0.0000 | |
| 112 | A | B | 0.0000 | |
| 113 | S | B | -0.8776 | |
| 114 | S | B | 0.0000 | |
| 115 | G | B | 0.0000 | |
| 116 | T | B | 0.0000 | |
| 117 | L | B | 0.0000 | |
| 118 | E | B | -1.9119 | |
| 119 | F | B | -1.7672 | |
| 120 | K | B | -2.5630 | |
| 121 | N | B | -2.3374 | |
| 122 | E | B | -1.6530 | |
| 123 | S | B | -1.2059 | |
| 124 | F | B | 0.0000 | |
| 125 | N | B | -1.5525 | |
| 126 | W | B | 0.0000 | |
| 127 | T | B | -0.8621 | |
| 128 | G | B | -0.7725 | |
| 129 | V | B | 0.0000 | |
| 130 | K | B | -1.7299 | |
| 131 | Q | B | -1.8471 | |
| 132 | N | B | -1.9130 | |
| 133 | G | B | -1.1327 | |
| 134 | T | B | -0.4798 | |
| 135 | S | B | -0.0032 | |
| 136 | S | B | -0.3500 | |
| 137 | A | B | -0.5528 | |
| 138 | C | B | 0.0000 | |
| 139 | I | B | 0.2828 | |
| 140 | R | B | -0.6158 | |
| 141 | G | B | -0.6443 | |
| 142 | S | B | -0.4104 | |
| 143 | S | B | -0.3491 | |
| 144 | S | B | -0.1398 | |
| 145 | S | B | -0.3113 | |
| 146 | F | B | 0.0000 | |
| 147 | F | B | 0.0000 | |
| 148 | S | B | -0.8206 | |
| 149 | R | B | 0.0000 | |
| 150 | L | B | 0.0000 | |
| 151 | N | B | 0.0000 | |
| 152 | W | B | 0.0000 | |
| 153 | L | B | 0.0000 | |
| 154 | T | B | -0.6157 | |
| 155 | H | B | -0.1952 | |
| 156 | L | B | -0.1999 | |
| 157 | N | B | -0.5856 | |
| 158 | Y | B | 0.8127 | |
| 159 | T | B | 0.1088 | |
| 160 | Y | B | 0.0000 | |
| 161 | P | B | -0.1661 | |
| 162 | A | B | -0.5268 | |
| 163 | L | B | 0.0000 | |
| 164 | N | B | -1.5319 | |
| 165 | V | B | 0.0000 | |
| 166 | T | B | -0.4133 | |
| 167 | M | B | -0.2202 | |
| 168 | P | B | -0.5790 | |
| 169 | N | B | 0.0000 | |
| 170 | K | B | -2.4914 | |
| 171 | E | B | -2.2289 | |
| 172 | Q | B | -1.9312 | |
| 173 | F | B | -1.1227 | |
| 174 | D | B | -1.5105 | |
| 175 | K | B | 0.0000 | |
| 176 | L | B | 0.0000 | |
| 177 | Y | B | 0.0000 | |
| 178 | I | B | 0.0000 | |
| 179 | W | B | 0.0000 | |
| 180 | G | B | 0.0000 | |
| 181 | V | B | 0.0000 | |
| 182 | H | B | 0.0000 | |
| 183 | H | B | 0.0000 | |
| 184 | P | B | 0.0000 | |
| 185 | A | B | 0.0000 | |
| 186 | T | B | -1.6562 | |
| 187 | D | B | -2.8087 | |
| 188 | K | B | -2.8699 | |
| 189 | D | B | -2.0698 | |
| 190 | Q | B | 0.0000 | |
| 191 | I | B | -0.8271 | |
| 192 | S | B | -0.7342 | |
| 193 | L | B | -0.2016 | |
| 194 | F | B | 0.0000 | |
| 195 | A | B | -0.0529 | |
| 196 | Q | B | -0.6202 | |
| 197 | P | B | -1.0443 | |
| 198 | S | B | -0.6727 | |
| 199 | G | B | 0.0000 | |
| 200 | R | B | -0.9486 | |
| 201 | I | B | 0.0000 | |
| 202 | T | B | 0.0000 | |
| 203 | V | B | 0.0000 | |
| 204 | S | B | 0.0000 | |
| 205 | T | B | 0.0000 | |
| 206 | K | B | -1.3605 | |
| 207 | R | B | -1.0237 | |
| 208 | S | B | -0.7715 | |
| 209 | Q | B | -0.7303 | |
| 210 | Q | B | -0.4082 | |
| 211 | A | B | 0.0755 | |
| 212 | V | B | 0.4657 | |
| 213 | I | B | 1.1166 | |
| 214 | P | B | 0.4072 | |
| 215 | N | B | 0.1253 | |
| 216 | I | B | -0.4536 | |
| 217 | G | B | 0.0000 | |
| 218 | S | B | -0.5816 | |
| 219 | R | B | 0.0000 | |
| 220 | P | B | 0.0000 | |
| 221 | R | B | -2.5080 | |
| 222 | I | B | -1.6552 | |
| 223 | R | B | -2.0381 | |
| 224 | D | B | -2.5883 | |
| 225 | I | B | -1.4654 | |
| 226 | P | B | -1.2686 | |
| 227 | S | B | 0.0000 | |
| 228 | R | B | 0.0000 | |
| 229 | I | B | 0.0000 | |
| 230 | S | B | 0.0000 | |
| 231 | I | B | 0.0000 | |
| 232 | Y | B | 0.0174 | |
| 233 | W | B | 0.2977 | |
| 234 | T | B | 0.0000 | |
| 235 | I | B | -0.1499 | |
| 236 | V | B | 0.0000 | |
| 237 | K | B | -1.9600 | |
| 238 | P | B | -1.7270 | |
| 239 | G | B | -1.5361 | |
| 240 | D | B | 0.0000 | |
| 241 | I | B | -0.3896 | |
| 242 | L | B | 0.0000 | |
| 243 | L | B | 0.0000 | |
| 244 | I | B | 0.0000 | |
| 245 | N | B | -0.8904 | |
| 246 | S | B | 0.0000 | |
| 247 | T | B | -0.7413 | |
| 248 | G | B | 0.0000 | |
| 249 | N | B | 0.0000 | |
| 250 | L | B | 0.0000 | |
| 251 | I | B | 0.0000 | |
| 252 | A | B | 0.0000 | |
| 253 | P | B | 0.0000 | |
| 254 | R | B | -1.2188 | |
| 255 | G | B | 0.0000 | |
| 256 | Y | B | 0.0000 | |
| 257 | F | B | 0.0000 | |
| 258 | K | B | -1.0362 | |
| 259 | I | B | -0.7757 | |
| 260 | R | B | -1.7079 | |
| 261 | S | B | -1.3949 | |
| 262 | G | B | -1.7885 | |
| 263 | K | B | -2.4843 | |
| 264 | S | B | 0.0000 | |
| 265 | S | B | 0.0000 | |
| 266 | I | B | -0.1880 | |
| 267 | M | B | 0.0000 | |
| 268 | R | B | -1.7005 | |
| 269 | S | B | 0.0000 | |
| 270 | D | B | -2.7743 | |
| 271 | A | B | -1.4768 | |
| 272 | P | B | -0.9850 | |
| 273 | I | B | -0.5160 | |
| 274 | G | B | -1.0211 | |
| 275 | K | B | -2.0660 | |
| 276 | C | B | -1.5987 | |
| 277 | K | B | -2.3972 | |
| 278 | S | B | -1.5369 | |
| 279 | E | B | -1.7989 | |
| 280 | C | B | 0.0000 | |
| 281 | I | B | 0.0000 | |
| 282 | T | B | 0.0000 | |
| 283 | P | B | 0.0000 | |
| 284 | N | B | -1.4848 | |
| 285 | G | B | 0.0000 | |
| 286 | S | B | 0.0000 | |
| 287 | I | B | 0.0000 | |
| 288 | P | B | -1.0313 | |
| 289 | N | B | -1.6654 | |
| 290 | D | B | -2.0141 | |
| 291 | K | B | -1.4199 | |
| 292 | P | B | 0.0000 | |
| 293 | F | B | 0.0000 | |
| 294 | Q | B | 0.0000 | |
| 295 | N | B | -1.1750 | |
| 296 | V | B | -0.8178 | |
| 297 | N | B | -0.8172 | |
| 298 | R | B | -0.8656 | |
| 299 | I | B | -0.4614 | |
| 300 | T | B | 0.0000 | |
| 301 | Y | B | 0.0000 | |
| 302 | G | B | 0.0000 | |
| 303 | A | B | -1.8010 | |
| 304 | C | B | 0.0000 | |
| 305 | P | B | 0.0000 | |
| 306 | R | B | -0.6042 | |
| 307 | Y | B | -0.6608 | |
| 308 | V | B | 0.0000 | |
| 309 | K | B | -1.9627 | |
| 310 | Q | B | -1.2944 | |
| 311 | S | B | -1.0456 | |
| 312 | T | B | -0.9245 | |
| 313 | L | B | 0.0000 | |
| 314 | K | B | -0.8210 | |
| 315 | L | B | 0.0000 | |
| 316 | A | B | 0.0000 | |
| 317 | T | B | -0.5374 | |
| 318 | G | B | 0.0000 | |
| 319 | M | B | 0.0000 | |
| 320 | R | B | -0.6718 | |
| 321 | N | B | 0.0000 | |
| 322 | V | B | 0.0000 | |
| 323 | P | B | -1.6182 | |
| 324 | E | B | -2.6033 | |
| 325 | K | B | -2.7185 | |
| 326 | Q | B | -1.8778 | |
| 327 | T | B | -1.4430 | |
| 328 | R | B | -1.5969 | |
| 329 | G | B | 0.0988 | |
| 330 | I | B | 1.9503 | |
| 331 | F | B | 1.9347 | |
| 332 | G | B | 0.7221 | |
| 333 | A | B | -0.3536 | |
| 334 | I | B | 0.0000 | |
| 335 | A | B | -1.0210 | |
| 336 | G | B | -0.8402 | |
| 337 | F | B | 0.0000 | |
| 338 | I | B | 0.0000 | |
| 339 | E | B | -1.8926 | |
| 340 | N | B | -2.0557 | |
| 341 | G | B | 0.0000 | |
| 342 | W | B | 0.0000 | |
| 343 | E | B | -1.5122 | |
| 344 | G | B | -0.9522 | |
| 345 | M | B | 0.0000 | |
| 346 | V | B | 0.5909 | |
| 347 | D | B | -0.7697 | |
| 348 | G | B | 0.0000 | |
| 349 | W | B | 0.3055 | |
| 350 | Y | B | 0.0000 | |
| 351 | G | B | 0.0000 | |
| 352 | F | B | 0.0000 | |
| 353 | R | B | -1.2313 | |
| 354 | H | B | -1.3994 | |
| 355 | Q | B | -1.9935 | |
| 356 | N | B | 0.0000 | |
| 357 | S | B | -3.1776 | |
| 358 | E | B | -3.1815 | |
| 359 | G | B | -2.5432 | |
| 360 | R | B | -2.6996 | |
| 361 | G | B | -1.8444 | |
| 362 | Q | B | -1.2892 | |
| 363 | A | B | 0.0000 | |
| 364 | A | B | -0.3410 | |
| 365 | D | B | -0.5793 | |
| 366 | L | B | 0.0201 | |
| 367 | K | B | -1.0594 | |
| 368 | S | B | 0.0000 | |
| 369 | T | B | 0.0000 | |
| 370 | Q | B | -1.1382 | |
| 371 | A | B | -0.8598 | |
| 372 | A | B | 0.0000 | |
| 373 | I | B | -0.9708 | |
| 374 | D | B | -2.0640 | |
| 375 | Q | B | -1.4314 | |
| 376 | I | B | 0.0000 | |
| 377 | N | B | -1.6833 | |
| 378 | G | B | -2.1370 | |
| 379 | K | B | 0.0000 | |
| 380 | L | B | -0.9122 | |
| 381 | N | B | -2.0600 | |
| 382 | R | B | -1.6837 | |
| 383 | L | B | 0.0000 | |
| 384 | I | B | -1.2291 | |
| 385 | G | B | -2.0607 | |
| 386 | K | B | -2.5214 | |
| 387 | T | B | -1.9829 | |
| 388 | N | B | -2.0566 | |
| 389 | E | B | -2.4851 | |
| 390 | K | B | -1.4787 | |
| 391 | F | B | -1.0011 | |
| 392 | H | B | -0.8253 | |
| 393 | Q | B | -0.7600 | |
| 394 | I | B | 0.0000 | |
| 395 | E | B | -0.9135 | |
| 396 | K | B | 0.0000 | |
| 397 | E | B | -1.1341 | |
| 398 | F | B | -0.6329 | |
| 399 | S | B | -0.8216 | |
| 400 | E | B | -1.6203 | |
| 401 | V | B | -0.4125 | |
| 402 | E | B | -1.0946 | |
| 403 | G | B | 0.0000 | |
| 404 | R | B | 0.0000 | |
| 405 | V | B | -0.0606 | |
| 406 | Q | B | 0.0000 | |
| 407 | D | B | -0.8100 | |
| 408 | L | B | 0.0000 | |
| 409 | E | B | 0.0000 | |
| 410 | K | B | -1.9549 | |
| 411 | Y | B | 0.0000 | |
| 412 | V | B | 0.0000 | |
| 413 | E | B | 0.0000 | |
| 414 | D | B | -1.7239 | |
| 415 | T | B | 0.0000 | |
| 416 | K | B | -0.7672 | |
| 417 | I | B | 0.0000 | |
| 418 | D | B | -0.9016 | |
| 419 | L | B | 0.0000 | |
| 420 | W | B | 0.0000 | |
| 421 | S | B | 0.0000 | |
| 422 | Y | B | -0.2531 | |
| 423 | N | B | 0.0000 | |
| 424 | A | B | 0.0000 | |
| 425 | E | B | -0.7538 | |
| 426 | L | B | 0.0000 | |
| 427 | L | B | 0.0000 | |
| 428 | V | B | 0.0000 | |
| 429 | A | B | 0.0000 | |
| 430 | L | B | 0.0257 | |
| 431 | E | B | 0.0000 | |
| 432 | N | B | 0.0000 | |
| 433 | Q | B | -0.6650 | |
| 434 | H | B | -0.8268 | |
| 435 | T | B | 0.0000 | |
| 436 | I | B | -0.9340 | |
| 437 | D | B | -2.0065 | |
| 438 | L | B | 0.0000 | |
| 439 | T | B | 0.0000 | |
| 440 | D | B | -1.4037 | |
| 441 | S | B | -1.1922 | |
| 442 | E | B | -1.3254 | |
| 443 | M | B | 0.0000 | |
| 444 | N | B | -1.4469 | |
| 445 | K | B | -1.4997 | |
| 446 | L | B | 0.0000 | |
| 447 | F | B | 0.0000 | |
| 448 | E | B | -1.8052 | |
| 449 | K | B | -1.9866 | |
| 450 | T | B | 0.0000 | |
| 451 | K | B | -1.5578 | |
| 452 | K | B | 0.0000 | |
| 453 | Q | B | -1.6289 | |
| 454 | L | B | 0.0000 | |
| 455 | R | B | -1.0169 | |
| 456 | E | B | -0.6767 | |
| 457 | N | B | 0.0000 | |
| 458 | A | B | 0.0000 | |
| 459 | E | B | 0.0000 | |
| 460 | D | B | -0.8103 | |
| 461 | M | B | -0.5065 | |
| 462 | G | B | -1.0666 | |
| 463 | N | B | -1.5660 | |
| 464 | G | B | 0.0000 | |
| 465 | C | B | -0.4384 | |
| 466 | F | B | 0.0000 | |
| 467 | K | B | -0.5054 | |
| 468 | I | B | 0.0000 | |
| 469 | Y | B | 0.0000 | |
| 470 | H | B | 0.0000 | |
| 471 | K | B | -2.6392 | |
| 472 | C | B | 0.0000 | |
| 473 | D | B | -2.8932 | |
| 474 | N | B | -2.2120 | |
| 475 | A | B | -1.2648 | |
| 476 | C | B | 0.0000 | |
| 477 | I | B | 0.0000 | |
| 478 | R | B | -2.8262 | |
| 479 | S | B | -2.4674 | |
| 480 | I | B | 0.0000 | |
| 481 | R | B | -2.3955 | |
| 482 | N | B | -3.0199 | |
| 483 | E | B | -3.2330 | |
| 484 | T | B | -2.0751 | |
| 485 | Y | B | 0.0000 | |
| 486 | D | B | -1.4527 | |
| 487 | H | B | 0.0000 | |
| 488 | N | B | -1.1840 | |
| 489 | V | B | 0.4987 | |
| 490 | Y | B | -0.5168 | |
| 491 | R | B | -1.4260 | |
| 492 | D | B | -1.9820 | |
| 493 | E | B | -1.9190 | |
| 494 | A | B | 0.0000 | |
| 495 | L | B | 0.0000 | |
| 496 | N | B | -1.7901 | |
| 497 | N | B | -1.3841 | |
| 498 | R | B | -0.8965 | |
| 499 | F | B | -0.5374 | |
| 500 | Q | B | -0.7238 | |
| 501 | I | B | 0.8228 | |
| 1 | K | C | -1.5509 | |
| 2 | I | C | -0.9211 | |
| 3 | P | C | -1.2756 | |
| 4 | G | C | -1.9541 | |
| 5 | N | C | -3.0341 | |
| 6 | D | C | -3.4836 | |
| 7 | N | C | -3.4516 | |
| 8 | S | C | -2.2757 | |
| 9 | T | C | -2.0997 | |
| 10 | A | C | 0.0000 | |
| 11 | T | C | -0.4632 | |
| 12 | L | C | 0.0000 | |
| 13 | C | C | -0.4279 | |
| 14 | L | C | 0.0000 | |
| 15 | G | C | 0.0000 | |
| 16 | H | C | 0.0000 | |
| 17 | H | C | 0.0000 | |
| 18 | A | C | 0.0000 | |
| 19 | V | C | -0.5710 | |
| 20 | P | C | -0.9869 | |
| 21 | N | C | -1.6273 | |
| 22 | G | C | -1.1121 | |
| 23 | T | C | -0.8181 | |
| 24 | I | C | -0.6008 | |
| 25 | V | C | 0.0000 | |
| 26 | K | C | -1.8758 | |
| 27 | T | C | 0.0000 | |
| 28 | I | C | 0.0000 | |
| 29 | T | C | 0.0000 | |
| 30 | N | C | -2.7083 | |
| 31 | D | C | -3.2494 | |
| 32 | R | C | -2.7985 | |
| 33 | I | C | -1.4299 | |
| 34 | E | C | -1.3025 | |
| 35 | V | C | 0.0000 | |
| 36 | T | C | 0.0000 | |
| 37 | N | C | -1.5547 | |
| 38 | A | C | -0.8657 | |
| 39 | T | C | -0.6722 | |
| 40 | E | C | -0.8763 | |
| 41 | L | C | 0.0000 | |
| 42 | V | C | 0.0000 | |
| 43 | Q | C | -1.2365 | |
| 44 | N | C | -1.5078 | |
| 45 | S | C | -0.7051 | |
| 46 | S | C | -0.1932 | |
| 47 | I | C | 0.8718 | |
| 48 | G | C | -0.2505 | |
| 49 | E | C | -1.1206 | |
| 50 | I | C | 0.0000 | |
| 51 | C | C | 0.0000 | |
| 52 | D | C | -1.6738 | |
| 53 | S | C | -1.7664 | |
| 54 | P | C | -1.2675 | |
| 55 | H | C | 0.0000 | |
| 56 | Q | C | -1.5955 | |
| 57 | I | C | -0.7493 | |
| 58 | L | C | 0.0000 | |
| 59 | D | C | -1.1667 | |
| 60 | G | C | 0.0000 | |
| 61 | G | C | -1.7726 | |
| 62 | N | C | -2.5541 | |
| 63 | C | C | 0.0000 | |
| 64 | T | C | -1.0608 | |
| 65 | L | C | 0.0000 | |
| 66 | I | C | 0.0000 | |
| 67 | D | C | 0.0000 | |
| 68 | A | C | 0.0000 | |
| 69 | L | C | 0.0000 | |
| 70 | L | C | 0.0000 | |
| 71 | G | C | 0.0000 | |
| 72 | D | C | 0.0000 | |
| 73 | P | C | -1.2520 | |
| 74 | Q | C | -1.7665 | |
| 75 | C | C | 0.0000 | |
| 76 | D | C | -2.6627 | |
| 77 | G | C | -1.9092 | |
| 78 | F | C | -2.1211 | |
| 79 | Q | C | -2.8442 | |
| 80 | N | C | -3.0391 | |
| 81 | K | C | -2.6924 | |
| 82 | E | C | -2.8677 | |
| 83 | W | C | 0.0000 | |
| 84 | D | C | 0.0000 | |
| 85 | L | C | 0.0000 | |
| 86 | F | C | 0.0000 | |
| 87 | V | C | 0.0000 | |
| 88 | E | C | 0.0000 | |
| 89 | R | C | 0.0000 | |
| 90 | S | C | -2.1632 | |
| 91 | R | C | -2.8895 | |
| 92 | A | C | -2.3331 | |
| 93 | N | C | -2.4840 | |
| 94 | S | C | -1.4407 | |
| 95 | N | C | -1.5951 | |
| 96 | C | C | 0.0000 | |
| 97 | Y | C | 0.0000 | |
| 98 | P | C | 0.0000 | |
| 99 | Y | C | -0.0918 | |
| 100 | E | C | -0.5846 | |
| 101 | V | C | 0.0000 | |
| 102 | P | C | -0.8450 | |
| 103 | D | C | -1.5999 | |
| 104 | Y | C | -0.4156 | |
| 105 | V | C | -0.2890 | |
| 106 | S | C | 0.0000 | |
| 107 | L | C | 0.0000 | |
| 108 | R | C | -0.2358 | |
| 109 | S | C | -0.2249 | |
| 110 | L | C | 0.0000 | |
| 111 | V | C | 0.0000 | |
| 112 | A | C | 0.0000 | |
| 113 | S | C | -0.6727 | |
| 114 | S | C | 0.0000 | |
| 115 | G | C | 0.0000 | |
| 116 | T | C | 0.0000 | |
| 117 | L | C | 0.0000 | |
| 118 | E | C | -2.4866 | |
| 119 | F | C | -2.2152 | |
| 120 | K | C | -2.8706 | |
| 121 | N | C | -2.5925 | |
| 122 | E | C | -1.9827 | |
| 123 | S | C | -1.1920 | |
| 124 | F | C | 0.0000 | |
| 125 | N | C | -1.5866 | |
| 126 | W | C | 0.0000 | |
| 127 | T | C | -0.9280 | |
| 128 | G | C | -0.8721 | |
| 129 | V | C | 0.0000 | |
| 130 | K | C | -2.1824 | |
| 131 | Q | C | -2.0433 | |
| 132 | N | C | -1.9917 | |
| 133 | G | C | -1.2134 | |
| 134 | T | C | -0.4842 | |
| 135 | S | C | -0.0067 | |
| 136 | S | C | -0.3879 | |
| 137 | A | C | -0.5508 | |
| 138 | C | C | 0.0000 | |
| 139 | I | C | 0.1133 | |
| 140 | R | C | -1.0243 | |
| 141 | G | C | -0.8340 | |
| 142 | S | C | -0.5164 | |
| 143 | S | C | -0.4586 | |
| 144 | S | C | -0.2334 | |
| 145 | S | C | -0.4149 | |
| 146 | F | C | 0.0000 | |
| 147 | F | C | 0.0000 | |
| 148 | S | C | -1.0035 | |
| 149 | R | C | -0.9852 | |
| 150 | L | C | 0.0000 | |
| 151 | N | C | 0.0000 | |
| 152 | W | C | 0.0000 | |
| 153 | L | C | 0.0000 | |
| 154 | T | C | -0.7799 | |
| 155 | H | C | -0.3774 | |
| 156 | L | C | -0.3948 | |
| 157 | N | C | -0.6735 | |
| 158 | Y | C | 0.7856 | |
| 159 | T | C | 0.0442 | |
| 160 | Y | C | 0.0000 | |
| 161 | P | C | -0.1758 | |
| 162 | A | C | -0.4410 | |
| 163 | L | C | 0.0000 | |
| 164 | N | C | -1.5387 | |
| 165 | V | C | 0.0000 | |
| 166 | T | C | -0.4137 | |
| 167 | M | C | -0.2672 | |
| 168 | P | C | -0.5906 | |
| 169 | N | C | 0.0000 | |
| 170 | K | C | -2.5336 | |
| 171 | E | C | -2.3071 | |
| 172 | Q | C | -2.0802 | |
| 173 | F | C | -1.4628 | |
| 174 | D | C | -1.5692 | |
| 175 | K | C | 0.0000 | |
| 176 | L | C | 0.0000 | |
| 177 | Y | C | 0.0000 | |
| 178 | I | C | 0.0000 | |
| 179 | W | C | 0.0000 | |
| 180 | G | C | 0.0000 | |
| 181 | V | C | 0.0000 | |
| 182 | H | C | 0.0000 | |
| 183 | H | C | 0.0000 | |
| 184 | P | C | 0.0000 | |
| 185 | A | C | -0.9431 | |
| 186 | T | C | -1.5945 | |
| 187 | D | C | -2.6227 | |
| 188 | K | C | -2.7870 | |
| 189 | D | C | -2.0305 | |
| 190 | Q | C | 0.0000 | |
| 191 | I | C | -0.8591 | |
| 192 | S | C | -0.7397 | |
| 193 | L | C | -0.1871 | |
| 194 | F | C | 0.0000 | |
| 195 | A | C | -0.1021 | |
| 196 | Q | C | -0.6282 | |
| 197 | P | C | -1.0376 | |
| 198 | S | C | -0.4915 | |
| 199 | G | C | 0.0000 | |
| 200 | R | C | -0.0660 | |
| 201 | I | C | 0.0000 | |
| 202 | T | C | 0.0000 | |
| 203 | V | C | 0.0000 | |
| 204 | S | C | 0.0000 | |
| 205 | T | C | 0.0000 | |
| 206 | K | C | -1.8609 | |
| 207 | R | C | -2.2102 | |
| 208 | S | C | -1.3526 | |
| 209 | Q | C | -0.9671 | |
| 210 | Q | C | -0.4023 | |
| 211 | A | C | 0.2012 | |
| 212 | V | C | 0.7238 | |
| 213 | I | C | 1.4264 | |
| 214 | P | C | 0.5795 | |
| 215 | N | C | 0.0426 | |
| 216 | I | C | -0.5821 | |
| 217 | G | C | -0.5119 | |
| 218 | S | C | -0.7561 | |
| 219 | R | C | 0.0000 | |
| 220 | P | C | 0.0000 | |
| 221 | R | C | -2.4943 | |
| 222 | I | C | -1.6513 | |
| 223 | R | C | -1.9948 | |
| 224 | D | C | -2.5760 | |
| 225 | I | C | -1.4448 | |
| 226 | P | C | -1.2457 | |
| 227 | S | C | 0.0000 | |
| 228 | R | C | 0.0000 | |
| 229 | I | C | 0.0000 | |
| 230 | S | C | 0.0000 | |
| 231 | I | C | 0.0000 | |
| 232 | Y | C | 0.0142 | |
| 233 | W | C | 0.3166 | |
| 234 | T | C | 0.0000 | |
| 235 | I | C | -0.1709 | |
| 236 | V | C | 0.0000 | |
| 237 | K | C | -2.1637 | |
| 238 | P | C | -1.8550 | |
| 239 | G | C | -1.5767 | |
| 240 | D | C | 0.0000 | |
| 241 | I | C | -0.4977 | |
| 242 | L | C | 0.0000 | |
| 243 | L | C | 0.0000 | |
| 244 | I | C | 0.0000 | |
| 245 | N | C | -0.7787 | |
| 246 | S | C | 0.0000 | |
| 247 | T | C | -0.4948 | |
| 248 | G | C | 0.0000 | |
| 249 | N | C | 0.0000 | |
| 250 | L | C | 0.0000 | |
| 251 | I | C | 0.0000 | |
| 252 | A | C | 0.0000 | |
| 253 | P | C | 0.0000 | |
| 254 | R | C | -1.4232 | |
| 255 | G | C | 0.0000 | |
| 256 | Y | C | 0.0000 | |
| 257 | F | C | 0.0000 | |
| 258 | K | C | -1.3255 | |
| 259 | I | C | -1.0888 | |
| 260 | R | C | -2.1612 | |
| 261 | S | C | -1.4943 | |
| 262 | G | C | -1.4310 | |
| 263 | K | C | -1.5614 | |
| 264 | S | C | 0.0000 | |
| 265 | S | C | 0.0000 | |
| 266 | I | C | -0.0461 | |
| 267 | M | C | 0.0000 | |
| 268 | R | C | -1.6743 | |
| 269 | S | C | 0.0000 | |
| 270 | D | C | -2.7040 | |
| 271 | A | C | -1.4399 | |
| 272 | P | C | -0.9680 | |
| 273 | I | C | -0.5165 | |
| 274 | G | C | -1.0219 | |
| 275 | K | C | -2.0753 | |
| 276 | C | C | -1.4910 | |
| 277 | K | C | -2.3573 | |
| 278 | S | C | -1.4556 | |
| 279 | E | C | -1.6950 | |
| 280 | C | C | 0.0000 | |
| 281 | I | C | 0.0000 | |
| 282 | T | C | 0.0000 | |
| 283 | P | C | 0.0000 | |
| 284 | N | C | -1.4477 | |
| 285 | G | C | 0.0000 | |
| 286 | S | C | 0.0000 | |
| 287 | I | C | 0.0000 | |
| 288 | P | C | -1.0313 | |
| 289 | N | C | -1.6759 | |
| 290 | D | C | -2.0124 | |
| 291 | K | C | -1.4646 | |
| 292 | P | C | 0.0000 | |
| 293 | F | C | 0.0000 | |
| 294 | Q | C | 0.0000 | |
| 295 | N | C | -1.3217 | |
| 296 | V | C | -0.9150 | |
| 297 | N | C | -0.8548 | |
| 298 | R | C | -0.9976 | |
| 299 | I | C | -0.4380 | |
| 300 | T | C | -0.3995 | |
| 301 | Y | C | 0.0000 | |
| 302 | G | C | 0.0000 | |
| 303 | A | C | -1.7904 | |
| 304 | C | C | 0.0000 | |
| 305 | P | C | 0.0000 | |
| 306 | R | C | -0.7747 | |
| 307 | Y | C | -0.7082 | |
| 308 | V | C | 0.0000 | |
| 309 | K | C | -1.9771 | |
| 310 | Q | C | -1.3519 | |
| 311 | S | C | -1.1383 | |
| 312 | T | C | -0.9964 | |
| 313 | L | C | 0.0000 | |
| 314 | K | C | -0.9658 | |
| 315 | L | C | 0.0000 | |
| 316 | A | C | 0.0000 | |
| 317 | T | C | -0.5482 | |
| 318 | G | C | 0.0000 | |
| 319 | M | C | 0.0000 | |
| 320 | R | C | -0.7597 | |
| 321 | N | C | 0.0000 | |
| 322 | V | C | 0.0000 | |
| 323 | P | C | -1.5751 | |
| 324 | E | C | -2.5833 | |
| 325 | K | C | -2.8603 | |
| 326 | Q | C | -2.2874 | |
| 327 | T | C | -1.6238 | |
| 328 | R | C | -1.7159 | |
| 329 | G | C | 0.0531 | |
| 330 | I | C | 1.9015 | |
| 331 | F | C | 1.9519 | |
| 332 | G | C | 0.8292 | |
| 333 | A | C | -0.3018 | |
| 334 | I | C | 0.0000 | |
| 335 | A | C | -0.9659 | |
| 336 | G | C | -0.9110 | |
| 337 | F | C | 0.0000 | |
| 338 | I | C | 0.0000 | |
| 339 | E | C | -1.9334 | |
| 340 | N | C | -2.0304 | |
| 341 | G | C | 0.0000 | |
| 342 | W | C | 0.0000 | |
| 343 | E | C | -0.7713 | |
| 344 | G | C | -0.5877 | |
| 345 | M | C | 0.0000 | |
| 346 | V | C | 0.7331 | |
| 347 | D | C | -0.7674 | |
| 348 | G | C | 0.0000 | |
| 349 | W | C | 0.3070 | |
| 350 | Y | C | 0.0000 | |
| 351 | G | C | 0.0000 | |
| 352 | F | C | 0.0000 | |
| 353 | R | C | -1.2473 | |
| 354 | H | C | -1.2609 | |
| 355 | Q | C | -2.0036 | |
| 356 | N | C | 0.0000 | |
| 357 | S | C | -3.1797 | |
| 358 | E | C | -3.1721 | |
| 359 | G | C | -2.5236 | |
| 360 | R | C | -2.7165 | |
| 361 | G | C | -1.8677 | |
| 362 | Q | C | -1.2999 | |
| 363 | A | C | 0.0000 | |
| 364 | A | C | -0.3349 | |
| 365 | D | C | -0.5689 | |
| 366 | L | C | 0.0368 | |
| 367 | K | C | -1.0522 | |
| 368 | S | C | 0.0000 | |
| 369 | T | C | 0.0000 | |
| 370 | Q | C | -1.1338 | |
| 371 | A | C | -0.8754 | |
| 372 | A | C | 0.0000 | |
| 373 | I | C | -1.0103 | |
| 374 | D | C | -2.1865 | |
| 375 | Q | C | -1.4479 | |
| 376 | I | C | 0.0000 | |
| 377 | N | C | -1.6984 | |
| 378 | G | C | -2.1801 | |
| 379 | K | C | 0.0000 | |
| 380 | L | C | -0.8462 | |
| 381 | N | C | -2.0356 | |
| 382 | R | C | -1.6501 | |
| 383 | L | C | 0.0000 | |
| 384 | I | C | -1.1495 | |
| 385 | G | C | -2.0206 | |
| 386 | K | C | -2.4923 | |
| 387 | T | C | -2.0075 | |
| 388 | N | C | -2.0755 | |
| 389 | E | C | -2.4069 | |
| 390 | K | C | -1.3603 | |
| 391 | F | C | -0.5716 | |
| 392 | H | C | -0.4172 | |
| 393 | Q | C | -0.5499 | |
| 394 | I | C | 0.0000 | |
| 395 | E | C | -0.7854 | |
| 396 | K | C | 0.0000 | |
| 397 | E | C | -1.2322 | |
| 398 | F | C | -0.5739 | |
| 399 | S | C | -0.7749 | |
| 400 | E | C | -1.4682 | |
| 401 | V | C | -0.1695 | |
| 402 | E | C | -0.8273 | |
| 403 | G | C | 0.0000 | |
| 404 | R | C | -0.5134 | |
| 405 | V | C | -0.0528 | |
| 406 | Q | C | 0.0000 | |
| 407 | D | C | -0.7696 | |
| 408 | L | C | 0.0000 | |
| 409 | E | C | 0.0000 | |
| 410 | K | C | -1.9037 | |
| 411 | Y | C | 0.0000 | |
| 412 | V | C | 0.0000 | |
| 413 | E | C | 0.0000 | |
| 414 | D | C | -2.3493 | |
| 415 | T | C | 0.0000 | |
| 416 | K | C | -1.0161 | |
| 417 | I | C | 0.0000 | |
| 418 | D | C | -1.0603 | |
| 419 | L | C | 0.0000 | |
| 420 | W | C | 0.0000 | |
| 421 | S | C | 0.0000 | |
| 422 | Y | C | -0.2883 | |
| 423 | N | C | 0.0000 | |
| 424 | A | C | 0.0000 | |
| 425 | E | C | -0.8691 | |
| 426 | L | C | 0.0000 | |
| 427 | L | C | 0.0000 | |
| 428 | V | C | 0.0000 | |
| 429 | A | C | 0.0000 | |
| 430 | L | C | 0.0201 | |
| 431 | E | C | 0.0000 | |
| 432 | N | C | 0.0000 | |
| 433 | Q | C | -0.5803 | |
| 434 | H | C | -0.7334 | |
| 435 | T | C | 0.0000 | |
| 436 | I | C | -0.8629 | |
| 437 | D | C | -1.8130 | |
| 438 | L | C | 0.0000 | |
| 439 | T | C | 0.0000 | |
| 440 | D | C | -1.2972 | |
| 441 | S | C | -1.1184 | |
| 442 | E | C | -1.2676 | |
| 443 | M | C | 0.0000 | |
| 444 | N | C | -1.3714 | |
| 445 | K | C | -1.4729 | |
| 446 | L | C | 0.0000 | |
| 447 | F | C | 0.0000 | |
| 448 | E | C | -1.7286 | |
| 449 | K | C | -1.9566 | |
| 450 | T | C | 0.0000 | |
| 451 | K | C | -1.4645 | |
| 452 | K | C | 0.0000 | |
| 453 | Q | C | -1.7252 | |
| 454 | L | C | 0.0000 | |
| 455 | R | C | -1.0790 | |
| 456 | E | C | -0.7247 | |
| 457 | N | C | 0.0000 | |
| 458 | A | C | 0.0000 | |
| 459 | E | C | 0.0000 | |
| 460 | D | C | -0.7649 | |
| 461 | M | C | -0.5149 | |
| 462 | G | C | -1.1245 | |
| 463 | N | C | -1.7486 | |
| 464 | G | C | 0.0000 | |
| 465 | C | C | -0.5173 | |
| 466 | F | C | 0.0000 | |
| 467 | K | C | -0.5017 | |
| 468 | I | C | 0.0000 | |
| 469 | Y | C | 0.0000 | |
| 470 | H | C | 0.0000 | |
| 471 | K | C | -2.6425 | |
| 472 | C | C | 0.0000 | |
| 473 | D | C | -2.9422 | |
| 474 | N | C | -2.3949 | |
| 475 | A | C | -1.3804 | |
| 476 | C | C | 0.0000 | |
| 477 | I | C | 0.0000 | |
| 478 | R | C | -2.9855 | |
| 479 | S | C | -2.5907 | |
| 480 | I | C | 0.0000 | |
| 481 | R | C | -2.3817 | |
| 482 | N | C | -3.0172 | |
| 483 | E | C | -3.2931 | |
| 484 | T | C | -2.2055 | |
| 485 | Y | C | 0.0000 | |
| 486 | D | C | -1.8885 | |
| 487 | H | C | -1.3115 | |
| 488 | N | C | -1.3607 | |
| 489 | V | C | 0.3588 | |
| 490 | Y | C | -0.6196 | |
| 491 | R | C | -1.3179 | |
| 492 | D | C | -1.9984 | |
| 493 | E | C | -1.9259 | |
| 494 | A | C | 0.0000 | |
| 495 | L | C | 0.0000 | |
| 496 | N | C | -1.8255 | |
| 497 | N | C | -1.4321 | |
| 498 | R | C | -0.9455 | |
| 499 | F | C | -0.6177 | |
| 500 | Q | C | -0.7689 | |
| 501 | I | C | 0.8017 |
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 | -0.6463 | 4.5178 | View | CSV | PDB |
| 4.5 | -0.7029 | 4.4727 | View | CSV | PDB |
| 5.0 | -0.7683 | 4.4146 | View | CSV | PDB |
| 5.5 | -0.8325 | 4.3578 | View | CSV | PDB |
| 6.0 | -0.8851 | 4.3184 | View | CSV | PDB |
| 6.5 | -0.9175 | 4.3095 | View | CSV | PDB |
| 7.0 | -0.9294 | 4.3315 | View | CSV | PDB |
| 7.5 | -0.9269 | 4.3732 | View | CSV | PDB |
| 8.0 | -0.9156 | 4.4235 | View | CSV | PDB |
| 8.5 | -0.8956 | 4.4767 | View | CSV | PDB |
| 9.0 | -0.8654 | 4.5304 | 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