| Chain sequence(s) |
A: AKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDEEGGNSVLDQHIPDADIIITTPFHPAYITKERIDKAKKLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLVPFNPKELLYYDYQALPKDAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAQGTKNILESFFTGKFDYRPQDIILLNGEY
C: AKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDEEGGNSVLDQHIPDADIIITTPFHPAYITKERIDKAKKLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLVPFNPKELLYYDYQALPKDAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAQGTKNILESFFTGKFDYRPQDIILLNGEY B: AKIVLVLYDAGKLYGCTENKLGIANWLKDQGHELITTSDEEGGNSVLDQHIPDADIIITTPFHPAYITKERIDKAKKLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLVPFNPKELLYYDYQALPKDAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAQGTKNILESFFTGKFDYRPQDIILLNGEY D: AKIVLVLYEKLYGCTENKLGIANWLKDQGHELITTSVLDQHIPDADIIITTPFHPAYITKERIDKAKKLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLVPFNPKELLYYDYQALPKDAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAQGTKNILESFFTGKFDYRPQDIILLNGEY 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] (00:00:00)
[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 (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:18:36)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fee091e41dba825/tmp/folded.pdb (00:18:36)
[INFO] Main: Simulation completed successfully. (00:27:14)
|
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 | A | A | -0.6497 | |
| 2 | K | A | -0.8782 | |
| 3 | I | A | 0.0000 | |
| 4 | V | A | 0.0000 | |
| 5 | L | A | 0.0000 | |
| 6 | V | A | 0.0000 | |
| 7 | L | A | 0.0000 | |
| 8 | Y | A | -0.7734 | |
| 9 | D | A | -1.9360 | |
| 10 | A | A | 0.0000 | |
| 11 | G | A | -2.3168 | |
| 12 | K | A | -2.9401 | |
| 13 | H | A | -2.0465 | |
| 14 | A | A | 0.0000 | |
| 15 | A | A | -1.9911 | |
| 16 | D | A | -2.1333 | |
| 17 | E | A | -2.0350 | |
| 18 | E | A | -2.6749 | |
| 19 | K | A | -1.8583 | |
| 20 | L | A | 0.0000 | |
| 21 | Y | A | -0.8705 | |
| 22 | G | A | -0.3590 | |
| 23 | C | A | 0.0000 | |
| 24 | T | A | -0.8360 | |
| 25 | E | A | -1.7507 | |
| 26 | N | A | -1.3529 | |
| 27 | K | A | -0.6712 | |
| 28 | L | A | 0.0000 | |
| 29 | G | A | -1.3279 | |
| 30 | I | A | 0.0000 | |
| 31 | A | A | -1.5557 | |
| 32 | N | A | -2.5201 | |
| 33 | W | A | -1.9200 | |
| 34 | L | A | 0.0000 | |
| 35 | K | A | -3.6213 | |
| 36 | D | A | -3.3214 | |
| 37 | Q | A | -2.3956 | |
| 38 | G | A | -2.3875 | |
| 39 | H | A | -1.6310 | |
| 40 | E | A | -1.0912 | |
| 41 | L | A | -0.4838 | |
| 42 | I | A | 0.2494 | |
| 43 | T | A | -0.0307 | |
| 44 | T | A | 0.0000 | |
| 45 | S | A | -1.0542 | |
| 46 | D | A | -1.7955 | |
| 47 | E | A | -1.8280 | |
| 48 | E | A | -2.6421 | |
| 49 | G | A | -2.2070 | |
| 50 | G | A | -1.9575 | |
| 51 | N | A | -2.2679 | |
| 52 | S | A | 0.0000 | |
| 53 | V | A | -0.9714 | |
| 54 | L | A | 0.0000 | |
| 55 | D | A | 0.0000 | |
| 56 | Q | A | -1.6984 | |
| 57 | H | A | -1.1384 | |
| 58 | I | A | 0.0000 | |
| 59 | P | A | -2.2680 | |
| 60 | D | A | -2.7025 | |
| 61 | A | A | 0.0000 | |
| 62 | D | A | -1.5726 | |
| 63 | I | A | 0.0000 | |
| 64 | I | A | 0.0000 | |
| 65 | I | A | 0.0000 | |
| 66 | T | A | 0.0000 | |
| 67 | T | A | 0.0000 | |
| 68 | P | A | -0.2025 | |
| 69 | F | A | 0.0766 | |
| 70 | H | A | -0.2599 | |
| 71 | P | A | -0.0753 | |
| 72 | A | A | 0.0000 | |
| 73 | Y | A | 0.2770 | |
| 74 | I | A | 0.0000 | |
| 75 | T | A | -1.0958 | |
| 76 | K | A | -2.3632 | |
| 77 | E | A | -2.8469 | |
| 78 | R | A | -1.9893 | |
| 79 | I | A | 0.0000 | |
| 80 | D | A | -2.3459 | |
| 81 | K | A | -2.5781 | |
| 82 | A | A | 0.0000 | |
| 83 | K | A | -3.1750 | |
| 84 | K | A | -2.8907 | |
| 85 | L | A | 0.0000 | |
| 86 | K | A | -1.9148 | |
| 87 | L | A | 0.0000 | |
| 88 | V | A | 0.0000 | |
| 89 | V | A | 0.0000 | |
| 90 | V | A | 0.0000 | |
| 91 | A | A | 0.0000 | |
| 92 | G | A | 0.0000 | |
| 93 | V | A | 0.0765 | |
| 94 | G | A | -0.4290 | |
| 95 | S | A | -0.7759 | |
| 96 | D | A | -1.6358 | |
| 97 | H | A | 0.0000 | |
| 98 | I | A | 0.0000 | |
| 99 | D | A | -1.7165 | |
| 100 | L | A | -1.6221 | |
| 101 | D | A | -2.3003 | |
| 102 | Y | A | -1.8023 | |
| 103 | I | A | 0.0000 | |
| 104 | N | A | -2.3393 | |
| 105 | Q | A | -2.2450 | |
| 106 | T | A | -1.4647 | |
| 107 | G | A | -2.1328 | |
| 108 | K | A | -2.3378 | |
| 109 | K | A | -2.7838 | |
| 110 | I | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | V | A | 0.0000 | |
| 113 | L | A | 0.0000 | |
| 114 | E | A | -0.2393 | |
| 115 | V | A | 0.0000 | |
| 116 | T | A | 0.0000 | |
| 117 | G | A | -0.7281 | |
| 118 | S | A | 0.0000 | |
| 119 | N | A | -0.3937 | |
| 120 | V | A | 0.0000 | |
| 121 | V | A | 0.0000 | |
| 122 | S | A | 0.0000 | |
| 123 | V | A | 0.0000 | |
| 124 | A | A | 0.0000 | |
| 125 | E | A | 0.0000 | |
| 126 | H | A | 0.0000 | |
| 127 | V | A | 0.0000 | |
| 128 | V | A | 0.0000 | |
| 129 | M | A | 0.0000 | |
| 130 | T | A | 0.0000 | |
| 131 | M | A | 0.0000 | |
| 132 | L | A | 0.0000 | |
| 133 | V | A | 0.0000 | |
| 134 | L | A | 0.0000 | |
| 135 | V | A | 0.0000 | |
| 136 | R | A | 0.0000 | |
| 137 | N | A | 0.0000 | |
| 138 | F | A | 0.0000 | |
| 139 | V | A | -0.1599 | |
| 140 | P | A | -0.3082 | |
| 141 | A | A | 0.0000 | |
| 142 | H | A | 0.0000 | |
| 143 | E | A | -1.5068 | |
| 144 | Q | A | -1.7836 | |
| 145 | I | A | 0.0000 | |
| 146 | I | A | -1.6754 | |
| 147 | N | A | -2.5320 | |
| 148 | H | A | -2.9819 | |
| 149 | D | A | -3.0072 | |
| 150 | W | A | -1.8842 | |
| 151 | E | A | -1.4155 | |
| 152 | V | A | -0.4452 | |
| 153 | A | A | -0.1036 | |
| 154 | A | A | -0.2885 | |
| 155 | I | A | 0.0000 | |
| 156 | A | A | 0.0000 | |
| 157 | K | A | -0.7853 | |
| 158 | D | A | 0.0000 | |
| 159 | A | A | 0.0000 | |
| 160 | Y | A | -0.1182 | |
| 161 | D | A | 0.0000 | |
| 162 | I | A | 0.0000 | |
| 163 | E | A | -1.2884 | |
| 164 | G | A | -1.5847 | |
| 165 | K | A | 0.0000 | |
| 166 | T | A | -1.1728 | |
| 167 | I | A | 0.0000 | |
| 168 | A | A | 0.0000 | |
| 169 | T | A | 0.0000 | |
| 170 | I | A | 0.0000 | |
| 171 | G | A | 0.0000 | |
| 172 | A | A | 0.0000 | |
| 173 | G | A | -1.4863 | |
| 174 | R | A | -2.0705 | |
| 175 | I | A | -0.9660 | |
| 176 | G | A | 0.0000 | |
| 177 | Y | A | -0.8100 | |
| 178 | R | A | -1.1009 | |
| 179 | V | A | 0.0000 | |
| 180 | L | A | 0.0000 | |
| 181 | E | A | -0.5317 | |
| 182 | R | A | 0.0000 | |
| 183 | L | A | 0.0000 | |
| 184 | V | A | -0.2876 | |
| 185 | P | A | -0.2501 | |
| 186 | F | A | 0.0000 | |
| 187 | N | A | -1.7525 | |
| 188 | P | A | -1.7018 | |
| 189 | K | A | -2.3832 | |
| 190 | E | A | -1.7871 | |
| 191 | L | A | 0.0000 | |
| 192 | L | A | 0.0000 | |
| 193 | Y | A | 0.0000 | |
| 194 | Y | A | -1.2529 | |
| 195 | D | A | -0.7486 | |
| 196 | Y | A | -0.1075 | |
| 197 | Q | A | -1.1030 | |
| 198 | A | A | -1.0438 | |
| 199 | L | A | -1.2998 | |
| 200 | P | A | -1.9386 | |
| 201 | K | A | -3.5568 | |
| 202 | D | A | -3.8028 | |
| 203 | A | A | -2.6941 | |
| 204 | E | A | 0.0000 | |
| 205 | E | A | -4.0736 | |
| 206 | K | A | -3.4198 | |
| 207 | V | A | 0.0000 | |
| 208 | G | A | -2.2986 | |
| 209 | A | A | 0.0000 | |
| 210 | R | A | -1.9880 | |
| 211 | R | A | -1.6362 | |
| 212 | V | A | 0.0000 | |
| 213 | E | A | -2.8615 | |
| 214 | N | A | -2.4240 | |
| 215 | I | A | 0.0000 | |
| 216 | E | A | -3.6419 | |
| 217 | E | A | -3.5585 | |
| 218 | L | A | 0.0000 | |
| 219 | V | A | 0.0000 | |
| 220 | A | A | -2.4546 | |
| 221 | Q | A | -1.8184 | |
| 222 | A | A | 0.0000 | |
| 223 | D | A | -1.0826 | |
| 224 | I | A | 0.0000 | |
| 225 | V | A | 0.0000 | |
| 226 | T | A | 0.0000 | |
| 227 | V | A | 0.0000 | |
| 228 | N | A | -0.4711 | |
| 229 | A | A | 0.0000 | |
| 230 | P | A | -0.6736 | |
| 231 | L | A | -0.5408 | |
| 232 | H | A | -0.7123 | |
| 233 | A | A | -0.6686 | |
| 234 | G | A | -0.5695 | |
| 235 | T | A | 0.0000 | |
| 236 | K | A | -1.7429 | |
| 237 | G | A | -0.9148 | |
| 238 | L | A | -0.8100 | |
| 239 | I | A | 0.0000 | |
| 240 | N | A | -1.9412 | |
| 241 | K | A | -3.0952 | |
| 242 | E | A | -3.2662 | |
| 243 | L | A | 0.0000 | |
| 244 | L | A | 0.0000 | |
| 245 | S | A | -2.6130 | |
| 246 | K | A | -3.5505 | |
| 247 | F | A | 0.0000 | |
| 248 | K | A | -2.6068 | |
| 249 | K | A | -2.7015 | |
| 250 | G | A | -1.4711 | |
| 251 | A | A | 0.0000 | |
| 252 | W | A | 0.0000 | |
| 253 | L | A | 0.0000 | |
| 254 | V | A | 0.0000 | |
| 255 | N | A | 0.0000 | |
| 256 | T | A | 0.0000 | |
| 257 | A | A | 0.0000 | |
| 258 | R | A | -0.5875 | |
| 259 | G | A | 0.0000 | |
| 260 | A | A | 0.0000 | |
| 261 | I | A | 0.0000 | |
| 262 | C | A | 0.0000 | |
| 263 | V | A | -0.4542 | |
| 264 | A | A | -0.5968 | |
| 265 | E | A | -1.9745 | |
| 266 | D | A | 0.0000 | |
| 267 | V | A | 0.0000 | |
| 268 | A | A | -1.5417 | |
| 269 | A | A | -1.4456 | |
| 270 | A | A | 0.0000 | |
| 271 | L | A | 0.0000 | |
| 272 | E | A | -2.4463 | |
| 273 | S | A | -1.5889 | |
| 274 | G | A | -1.6363 | |
| 275 | Q | A | -1.7037 | |
| 276 | L | A | 0.0000 | |
| 277 | R | A | -1.3606 | |
| 278 | G | A | 0.0000 | |
| 279 | Y | A | 0.0000 | |
| 280 | G | A | 0.0000 | |
| 281 | G | A | 0.0000 | |
| 282 | D | A | 0.0000 | |
| 283 | V | A | 0.0000 | |
| 284 | W | A | 0.0000 | |
| 285 | F | A | 1.4220 | |
| 286 | P | A | 0.5792 | |
| 287 | Q | A | -0.3161 | |
| 288 | P | A | -0.6739 | |
| 289 | A | A | 0.0000 | |
| 290 | P | A | -1.7658 | |
| 291 | K | A | -3.4340 | |
| 292 | D | A | -3.0629 | |
| 293 | H | A | 0.0000 | |
| 294 | P | A | -1.8225 | |
| 295 | W | A | 0.0000 | |
| 296 | R | A | 0.0000 | |
| 297 | D | A | -2.5725 | |
| 298 | M | A | 0.0000 | |
| 299 | R | A | -1.7905 | |
| 300 | N | A | 0.0000 | |
| 301 | K | A | -2.0657 | |
| 302 | Y | A | -0.4811 | |
| 303 | G | A | -1.0628 | |
| 304 | A | A | 0.0000 | |
| 305 | G | A | -0.6748 | |
| 306 | N | A | 0.0000 | |
| 307 | A | A | 0.0000 | |
| 308 | M | A | 0.0000 | |
| 309 | T | A | 0.0000 | |
| 310 | P | A | 0.0000 | |
| 311 | H | A | -0.3226 | |
| 312 | Y | A | 0.0000 | |
| 313 | S | A | 0.0000 | |
| 314 | G | A | 0.0000 | |
| 315 | T | A | 0.0000 | |
| 316 | T | A | 0.0000 | |
| 317 | L | A | 0.0000 | |
| 318 | D | A | -0.6370 | |
| 319 | A | A | 0.0000 | |
| 320 | Q | A | 0.0000 | |
| 321 | T | A | -0.8316 | |
| 322 | R | A | -1.0705 | |
| 323 | Y | A | 0.0000 | |
| 324 | A | A | 0.0000 | |
| 325 | Q | A | -1.9118 | |
| 326 | G | A | -1.6875 | |
| 327 | T | A | 0.0000 | |
| 328 | K | A | -1.9353 | |
| 329 | N | A | -2.5385 | |
| 330 | I | A | 0.0000 | |
| 331 | L | A | 0.0000 | |
| 332 | E | A | -2.0880 | |
| 333 | S | A | 0.0000 | |
| 334 | F | A | -0.9334 | |
| 335 | F | A | -0.4992 | |
| 336 | T | A | -1.0195 | |
| 337 | G | A | -1.3297 | |
| 338 | K | A | -2.2248 | |
| 339 | F | A | -1.1495 | |
| 340 | D | A | -2.5611 | |
| 341 | Y | A | 0.0000 | |
| 342 | R | A | -1.9042 | |
| 343 | P | A | -1.3667 | |
| 344 | Q | A | -1.4146 | |
| 345 | D | A | 0.0000 | |
| 346 | I | A | -0.0342 | |
| 347 | I | A | 0.3591 | |
| 348 | L | A | 0.0000 | |
| 349 | L | A | -0.3223 | |
| 350 | N | A | -1.8581 | |
| 351 | G | A | 0.0000 | |
| 352 | E | A | -1.7663 | |
| 353 | Y | A | 0.3612 | |
| 1 | A | B | -1.0582 | |
| 2 | K | B | -1.4794 | |
| 3 | I | B | 0.0000 | |
| 4 | V | B | 0.0000 | |
| 5 | L | B | 0.0000 | |
| 6 | V | B | 0.0000 | |
| 7 | L | B | 0.0000 | |
| 8 | Y | B | 0.0000 | |
| 9 | D | B | -2.4869 | |
| 10 | A | B | -1.6761 | |
| 11 | G | B | -1.0754 | |
| 19 | K | B | -1.8202 | |
| 20 | L | B | -1.2328 | |
| 21 | Y | B | -1.1540 | |
| 22 | G | B | 0.0000 | |
| 23 | C | B | 0.0000 | |
| 24 | T | B | -1.6451 | |
| 25 | E | B | -2.5894 | |
| 26 | N | B | -2.2823 | |
| 27 | K | B | -1.4778 | |
| 28 | L | B | 0.0000 | |
| 29 | G | B | -1.6091 | |
| 30 | I | B | 0.0000 | |
| 31 | A | B | -1.9764 | |
| 32 | N | B | -2.5718 | |
| 33 | W | B | -1.8423 | |
| 34 | L | B | 0.0000 | |
| 35 | K | B | -3.7413 | |
| 36 | D | B | -3.5405 | |
| 37 | Q | B | -2.5995 | |
| 38 | G | B | -2.5069 | |
| 39 | H | B | -2.3438 | |
| 40 | E | B | -2.5241 | |
| 41 | L | B | -1.1602 | |
| 42 | I | B | -0.0529 | |
| 43 | T | B | -0.4650 | |
| 44 | T | B | 0.0000 | |
| 45 | S | B | -1.1400 | |
| 46 | D | B | -1.8156 | |
| 47 | E | B | -1.8544 | |
| 48 | E | B | -2.6940 | |
| 49 | G | B | -2.2241 | |
| 50 | G | B | -2.2455 | |
| 51 | N | B | -2.2345 | |
| 52 | S | B | 0.0000 | |
| 53 | V | B | -0.7231 | |
| 54 | L | B | 0.0000 | |
| 55 | D | B | -1.5843 | |
| 56 | Q | B | -1.5975 | |
| 57 | H | B | -1.0598 | |
| 58 | I | B | 0.0000 | |
| 59 | P | B | -2.2633 | |
| 60 | D | B | -2.6452 | |
| 61 | A | B | 0.0000 | |
| 62 | D | B | -1.9729 | |
| 63 | I | B | 0.0000 | |
| 64 | I | B | 0.0000 | |
| 65 | I | B | 0.0000 | |
| 66 | T | B | 0.0000 | |
| 67 | T | B | 0.0000 | |
| 68 | P | B | -0.2549 | |
| 69 | F | B | -0.0523 | |
| 70 | H | B | -0.6143 | |
| 71 | P | B | -0.4263 | |
| 72 | A | B | 0.0000 | |
| 73 | Y | B | -0.7487 | |
| 74 | I | B | 0.0000 | |
| 75 | T | B | -1.4049 | |
| 76 | K | B | -2.5574 | |
| 77 | E | B | -2.7961 | |
| 78 | R | B | 0.0000 | |
| 79 | I | B | 0.0000 | |
| 80 | D | B | -2.3571 | |
| 81 | K | B | -2.5208 | |
| 82 | A | B | 0.0000 | |
| 83 | K | B | -3.2945 | |
| 84 | K | B | -3.2201 | |
| 85 | L | B | 0.0000 | |
| 86 | K | B | -2.2711 | |
| 87 | L | B | 0.0000 | |
| 88 | V | B | 0.0000 | |
| 89 | V | B | 0.0000 | |
| 90 | V | B | 0.0000 | |
| 91 | A | B | 0.0000 | |
| 92 | G | B | 0.0000 | |
| 93 | V | B | -0.0335 | |
| 94 | G | B | -0.4954 | |
| 95 | S | B | -0.9299 | |
| 96 | D | B | -1.8447 | |
| 97 | H | B | -1.0542 | |
| 98 | I | B | 0.0000 | |
| 99 | D | B | -1.9000 | |
| 100 | L | B | -1.6159 | |
| 101 | D | B | -2.4598 | |
| 102 | Y | B | -1.8923 | |
| 103 | I | B | 0.0000 | |
| 104 | N | B | -2.3241 | |
| 105 | Q | B | -2.1991 | |
| 106 | T | B | -1.5530 | |
| 107 | G | B | -1.8499 | |
| 108 | K | B | -2.3131 | |
| 109 | K | B | -2.8103 | |
| 110 | I | B | 0.0000 | |
| 111 | S | B | 0.0000 | |
| 112 | V | B | 0.0000 | |
| 113 | L | B | 0.0000 | |
| 114 | E | B | -0.2321 | |
| 115 | V | B | 0.0000 | |
| 116 | T | B | -0.7251 | |
| 117 | G | B | -0.8457 | |
| 118 | S | B | 0.0000 | |
| 119 | N | B | -0.4340 | |
| 120 | V | B | 0.0000 | |
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| 139 | V | B | -0.2909 | |
| 140 | P | B | -0.6250 | |
| 141 | A | B | 0.0000 | |
| 142 | H | B | 0.0000 | |
| 143 | E | B | -2.1721 | |
| 144 | Q | B | -1.9550 | |
| 145 | I | B | 0.0000 | |
| 146 | I | B | -1.6726 | |
| 147 | N | B | -2.4709 | |
| 148 | H | B | -2.6725 | |
| 149 | D | B | -2.4374 | |
| 150 | W | B | -1.9006 | |
| 151 | E | B | -1.9243 | |
| 152 | V | B | -0.7872 | |
| 153 | A | B | 0.0000 | |
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| 155 | I | B | 0.0000 | |
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| 166 | T | B | 0.0000 | |
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| 169 | T | B | 0.0000 | |
| 170 | I | B | 0.0000 | |
| 171 | G | B | 0.0000 | |
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| 175 | I | B | -1.0415 | |
| 176 | G | B | 0.0000 | |
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| 179 | V | B | 0.0000 | |
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| 190 | E | B | -1.7498 | |
| 191 | L | B | 0.0000 | |
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| 193 | Y | B | 0.0000 | |
| 194 | Y | B | -1.0263 | |
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| 197 | Q | B | -0.9399 | |
| 198 | A | B | -0.8998 | |
| 199 | L | B | -1.3754 | |
| 200 | P | B | -2.0099 | |
| 201 | K | B | -3.5556 | |
| 202 | D | B | -3.8548 | |
| 203 | A | B | -2.8147 | |
| 204 | E | B | -3.2405 | |
| 205 | E | B | -4.1878 | |
| 206 | K | B | -3.5362 | |
| 207 | V | B | 0.0000 | |
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| 209 | A | B | -1.8785 | |
| 210 | R | B | -1.8868 | |
| 211 | R | B | -1.7456 | |
| 212 | V | B | 0.0000 | |
| 213 | E | B | -3.0682 | |
| 214 | N | B | -3.1852 | |
| 215 | I | B | -2.2670 | |
| 216 | E | B | -3.4948 | |
| 217 | E | B | -3.4669 | |
| 218 | L | B | 0.0000 | |
| 219 | V | B | 0.0000 | |
| 220 | A | B | -2.0453 | |
| 221 | Q | B | -1.5454 | |
| 222 | A | B | 0.0000 | |
| 223 | D | B | -0.9986 | |
| 224 | I | B | 0.0000 | |
| 225 | V | B | 0.0000 | |
| 226 | T | B | 0.0000 | |
| 227 | V | B | 0.0000 | |
| 228 | N | B | -0.4735 | |
| 229 | A | B | -0.5710 | |
| 230 | P | B | -0.7496 | |
| 231 | L | B | -1.0393 | |
| 232 | H | B | -1.4150 | |
| 233 | A | B | -1.0945 | |
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| 235 | T | B | 0.0000 | |
| 236 | K | B | -1.9923 | |
| 237 | G | B | -1.0193 | |
| 238 | L | B | -0.7741 | |
| 239 | I | B | 0.0000 | |
| 240 | N | B | -2.0626 | |
| 241 | K | B | -3.1319 | |
| 242 | E | B | -3.2241 | |
| 243 | L | B | 0.0000 | |
| 244 | L | B | 0.0000 | |
| 245 | S | B | -2.4610 | |
| 246 | K | B | -2.9311 | |
| 247 | F | B | 0.0000 | |
| 248 | K | B | -2.0365 | |
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| 250 | G | B | 0.0000 | |
| 251 | A | B | 0.0000 | |
| 252 | W | B | 0.0000 | |
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| 254 | V | B | 0.0000 | |
| 255 | N | B | 0.0000 | |
| 256 | T | B | 0.0000 | |
| 257 | A | B | -0.3100 | |
| 258 | R | B | -0.8008 | |
| 259 | G | B | 0.0000 | |
| 260 | A | B | -0.4487 | |
| 261 | I | B | 0.0000 | |
| 262 | C | B | 0.0000 | |
| 263 | V | B | -0.5814 | |
| 264 | A | B | 0.0000 | |
| 265 | E | B | -2.0798 | |
| 266 | D | B | -2.1096 | |
| 267 | V | B | 0.0000 | |
| 268 | A | B | -1.7016 | |
| 269 | A | B | -1.6434 | |
| 270 | A | B | 0.0000 | |
| 271 | L | B | 0.0000 | |
| 272 | E | B | -2.6709 | |
| 273 | S | B | -1.7801 | |
| 274 | G | B | -1.7302 | |
| 275 | Q | B | -1.6594 | |
| 276 | L | B | 0.0000 | |
| 277 | R | B | -1.3032 | |
| 278 | G | B | 0.0000 | |
| 279 | Y | B | 0.0000 | |
| 280 | G | B | 0.0000 | |
| 281 | G | B | 0.0000 | |
| 282 | D | B | 0.0000 | |
| 283 | V | B | 0.0000 | |
| 284 | W | B | 0.0000 | |
| 285 | F | B | 0.2946 | |
| 286 | P | B | -0.1581 | |
| 287 | Q | B | -0.7115 | |
| 288 | P | B | -1.1181 | |
| 289 | A | B | 0.0000 | |
| 290 | P | B | -1.8073 | |
| 291 | K | B | -3.2573 | |
| 292 | D | B | -3.0057 | |
| 293 | H | B | 0.0000 | |
| 294 | P | B | -1.8194 | |
| 295 | W | B | 0.0000 | |
| 296 | R | B | 0.0000 | |
| 297 | D | B | -2.5110 | |
| 298 | M | B | 0.0000 | |
| 299 | R | B | -2.0626 | |
| 300 | N | B | 0.0000 | |
| 301 | K | B | -2.4349 | |
| 302 | Y | B | -1.2780 | |
| 303 | G | B | -1.4358 | |
| 304 | A | B | 0.0000 | |
| 305 | G | B | -0.8058 | |
| 306 | N | B | 0.0000 | |
| 307 | A | B | 0.0000 | |
| 308 | M | B | 0.0000 | |
| 309 | T | B | 0.0000 | |
| 310 | P | B | 0.0000 | |
| 311 | H | B | -0.5248 | |
| 312 | Y | B | 0.0000 | |
| 313 | S | B | 0.0000 | |
| 314 | G | B | 0.0000 | |
| 315 | T | B | 0.0000 | |
| 316 | T | B | 0.0000 | |
| 317 | L | B | 0.0000 | |
| 318 | D | B | -0.7722 | |
| 319 | A | B | 0.0000 | |
| 320 | Q | B | 0.0000 | |
| 321 | T | B | -1.0240 | |
| 322 | R | B | -1.0993 | |
| 323 | Y | B | 0.0000 | |
| 324 | A | B | 0.0000 | |
| 325 | Q | B | -1.8769 | |
| 326 | G | B | -1.6029 | |
| 327 | T | B | 0.0000 | |
| 328 | K | B | -1.8730 | |
| 329 | N | B | -2.2869 | |
| 330 | I | B | 0.0000 | |
| 331 | L | B | 0.0000 | |
| 332 | E | B | -2.0458 | |
| 333 | S | B | 0.0000 | |
| 334 | F | B | -0.9725 | |
| 335 | F | B | -0.5126 | |
| 336 | T | B | -1.0275 | |
| 337 | G | B | -1.3552 | |
| 338 | K | B | -2.2571 | |
| 339 | F | B | -1.2236 | |
| 340 | D | B | -2.5306 | |
| 341 | Y | B | 0.0000 | |
| 342 | R | B | -1.5721 | |
| 343 | P | B | -1.1645 | |
| 344 | Q | B | -1.3894 | |
| 345 | D | B | 0.0000 | |
| 346 | I | B | 0.2066 | |
| 347 | I | B | 0.4333 | |
| 348 | L | B | 0.0000 | |
| 349 | L | B | -0.1660 | |
| 350 | N | B | -1.8352 | |
| 351 | G | B | 0.0000 | |
| 352 | E | B | -1.8576 | |
| 353 | Y | B | 0.3898 | |
| 1 | A | C | -0.6492 | |
| 2 | K | C | -0.9288 | |
| 3 | I | C | 0.0000 | |
| 4 | V | C | 0.0000 | |
| 5 | L | C | 0.0000 | |
| 6 | V | C | 0.0000 | |
| 7 | L | C | 0.0000 | |
| 8 | Y | C | 0.0000 | |
| 9 | D | C | -2.2380 | |
| 10 | A | C | 0.0000 | |
| 11 | G | C | -2.3824 | |
| 12 | K | C | -3.0093 | |
| 13 | H | C | -2.1381 | |
| 14 | A | C | -2.2925 | |
| 15 | A | C | -2.3826 | |
| 16 | D | C | -2.3383 | |
| 17 | E | C | -2.1438 | |
| 18 | E | C | -2.5744 | |
| 19 | K | C | -1.8438 | |
| 20 | L | C | 0.0000 | |
| 21 | Y | C | -0.8135 | |
| 22 | G | C | -0.3453 | |
| 23 | C | C | 0.0000 | |
| 24 | T | C | -1.0883 | |
| 25 | E | C | -1.7966 | |
| 26 | N | C | -1.2576 | |
| 27 | K | C | -0.5192 | |
| 28 | L | C | 0.0000 | |
| 29 | G | C | -1.0712 | |
| 30 | I | C | 0.0000 | |
| 31 | A | C | -1.2865 | |
| 32 | N | C | -2.1826 | |
| 33 | W | C | -1.6536 | |
| 34 | L | C | 0.0000 | |
| 35 | K | C | -3.4211 | |
| 36 | D | C | -3.4480 | |
| 37 | Q | C | -2.4237 | |
| 38 | G | C | -2.2623 | |
| 39 | H | C | -1.7163 | |
| 40 | E | C | -1.4403 | |
| 41 | L | C | -0.5641 | |
| 42 | I | C | 0.1764 | |
| 43 | T | C | -0.0697 | |
| 44 | T | C | 0.0000 | |
| 45 | S | C | -1.1407 | |
| 46 | D | C | -1.8159 | |
| 47 | E | C | -1.7028 | |
| 48 | E | C | -2.5759 | |
| 49 | G | C | -2.4461 | |
| 50 | G | C | -1.9405 | |
| 51 | N | C | -2.2979 | |
| 52 | S | C | 0.0000 | |
| 53 | V | C | -0.8980 | |
| 54 | L | C | 0.0000 | |
| 55 | D | C | -1.9687 | |
| 56 | Q | C | -1.8977 | |
| 57 | H | C | -1.4374 | |
| 58 | I | C | 0.0000 | |
| 59 | P | C | -2.2834 | |
| 60 | D | C | -2.8302 | |
| 61 | A | C | 0.0000 | |
| 62 | D | C | -1.6559 | |
| 63 | I | C | 0.0000 | |
| 64 | I | C | 0.0000 | |
| 65 | I | C | 0.0000 | |
| 66 | T | C | 0.0000 | |
| 67 | T | C | 0.0000 | |
| 68 | P | C | -0.0683 | |
| 69 | F | C | 0.0790 | |
| 70 | H | C | -0.3013 | |
| 71 | P | C | -0.0721 | |
| 72 | A | C | 0.0000 | |
| 73 | Y | C | 0.0373 | |
| 74 | I | C | 0.0000 | |
| 75 | T | C | -1.1590 | |
| 76 | K | C | -2.4529 | |
| 77 | E | C | -2.7200 | |
| 78 | R | C | -1.9881 | |
| 79 | I | C | 0.0000 | |
| 80 | D | C | -2.2231 | |
| 81 | K | C | -2.4434 | |
| 82 | A | C | 0.0000 | |
| 83 | K | C | -3.0287 | |
| 84 | K | C | -2.6392 | |
| 85 | L | C | 0.0000 | |
| 86 | K | C | -2.0111 | |
| 87 | L | C | 0.0000 | |
| 88 | V | C | 0.0000 | |
| 89 | V | C | 0.0000 | |
| 90 | V | C | 0.0000 | |
| 91 | A | C | 0.0000 | |
| 92 | G | C | 0.0000 | |
| 93 | V | C | 0.0866 | |
| 94 | G | C | 0.0000 | |
| 95 | S | C | -0.7794 | |
| 96 | D | C | -1.6737 | |
| 97 | H | C | 0.0000 | |
| 98 | I | C | 0.0000 | |
| 99 | D | C | -1.7989 | |
| 100 | L | C | -1.6618 | |
| 101 | D | C | -2.3293 | |
| 102 | Y | C | -1.7939 | |
| 103 | I | C | 0.0000 | |
| 104 | N | C | -2.3848 | |
| 105 | Q | C | -2.2713 | |
| 106 | T | C | -1.4953 | |
| 107 | G | C | -2.1519 | |
| 108 | K | C | -2.4753 | |
| 109 | K | C | -2.8876 | |
| 110 | I | C | 0.0000 | |
| 111 | S | C | 0.0000 | |
| 112 | V | C | 0.0000 | |
| 113 | L | C | 0.0000 | |
| 114 | E | C | -0.2149 | |
| 115 | V | C | 0.0000 | |
| 116 | T | C | 0.0000 | |
| 117 | G | C | -0.7582 | |
| 118 | S | C | 0.0000 | |
| 119 | N | C | -0.3995 | |
| 120 | V | C | 0.0000 | |
| 121 | V | C | 0.0000 | |
| 122 | S | C | 0.0000 | |
| 123 | V | C | 0.0000 | |
| 124 | A | C | 0.0000 | |
| 125 | E | C | 0.0000 | |
| 126 | H | C | 0.0000 | |
| 127 | V | C | 0.0000 | |
| 128 | V | C | 0.0000 | |
| 129 | M | C | 0.0000 | |
| 130 | T | C | 0.0000 | |
| 131 | M | C | 0.0000 | |
| 132 | L | C | 0.0000 | |
| 133 | V | C | 0.0000 | |
| 134 | L | C | 0.0000 | |
| 135 | V | C | 0.0000 | |
| 136 | R | C | 0.0000 | |
| 137 | N | C | 0.0000 | |
| 138 | F | C | 0.0000 | |
| 139 | V | C | -0.3542 | |
| 140 | P | C | -0.4069 | |
| 141 | A | C | 0.0000 | |
| 142 | H | C | 0.0000 | |
| 143 | E | C | -1.6931 | |
| 144 | Q | C | -1.7973 | |
| 145 | I | C | 0.0000 | |
| 146 | I | C | -1.4024 | |
| 147 | N | C | -2.3029 | |
| 148 | H | C | -2.6063 | |
| 149 | D | C | -2.5515 | |
| 150 | W | C | -1.9642 | |
| 151 | E | C | -2.2219 | |
| 152 | V | C | 0.0000 | |
| 153 | A | C | 0.0000 | |
| 154 | A | C | -0.7930 | |
| 155 | I | C | 0.0000 | |
| 156 | A | C | 0.0000 | |
| 157 | K | C | -0.5544 | |
| 158 | D | C | 0.0000 | |
| 159 | A | C | 0.0000 | |
| 160 | Y | C | 0.0000 | |
| 161 | D | C | 0.0000 | |
| 162 | I | C | 0.0000 | |
| 163 | E | C | -1.3088 | |
| 164 | G | C | -1.6176 | |
| 165 | K | C | -1.3299 | |
| 166 | T | C | -1.2967 | |
| 167 | I | C | 0.0000 | |
| 168 | A | C | 0.0000 | |
| 169 | T | C | 0.0000 | |
| 170 | I | C | 0.0000 | |
| 171 | G | C | 0.0000 | |
| 172 | A | C | 0.0000 | |
| 173 | G | C | -1.4388 | |
| 174 | R | C | -2.0470 | |
| 175 | I | C | -0.9821 | |
| 176 | G | C | 0.0000 | |
| 177 | Y | C | -0.8862 | |
| 178 | R | C | -1.2119 | |
| 179 | V | C | 0.0000 | |
| 180 | L | C | 0.0000 | |
| 181 | E | C | -0.8665 | |
| 182 | R | C | 0.0000 | |
| 183 | L | C | 0.0000 | |
| 184 | V | C | -0.3667 | |
| 185 | P | C | -0.4202 | |
| 186 | F | C | 0.0000 | |
| 187 | N | C | -1.7707 | |
| 188 | P | C | -1.7257 | |
| 189 | K | C | -2.4320 | |
| 190 | E | C | -1.8888 | |
| 191 | L | C | 0.0000 | |
| 192 | L | C | 0.0000 | |
| 193 | Y | C | 0.0000 | |
| 194 | Y | C | -1.1845 | |
| 195 | D | C | -0.6471 | |
| 196 | Y | C | 0.0952 | |
| 197 | Q | C | -1.0411 | |
| 198 | A | C | -1.0660 | |
| 199 | L | C | -1.3385 | |
| 200 | P | C | -1.9444 | |
| 201 | K | C | -3.4353 | |
| 202 | D | C | -3.7931 | |
| 203 | A | C | -2.6951 | |
| 204 | E | C | 0.0000 | |
| 205 | E | C | -4.0317 | |
| 206 | K | C | -3.4559 | |
| 207 | V | C | 0.0000 | |
| 208 | G | C | -2.3060 | |
| 209 | A | C | -1.8519 | |
| 210 | R | C | -1.8680 | |
| 211 | R | C | -1.9464 | |
| 212 | V | C | 0.0000 | |
| 213 | E | C | -2.8034 | |
| 214 | N | C | -2.1354 | |
| 215 | I | C | -1.7898 | |
| 216 | E | C | -3.2383 | |
| 217 | E | C | -3.2474 | |
| 218 | L | C | 0.0000 | |
| 219 | V | C | 0.0000 | |
| 220 | A | C | -2.3100 | |
| 221 | Q | C | -1.7114 | |
| 222 | A | C | 0.0000 | |
| 223 | D | C | -1.2264 | |
| 224 | I | C | 0.0000 | |
| 225 | V | C | 0.0000 | |
| 226 | T | C | 0.0000 | |
| 227 | V | C | 0.0000 | |
| 228 | N | C | -0.4703 | |
| 229 | A | C | -0.5045 | |
| 230 | P | C | -0.7096 | |
| 231 | L | C | -0.6724 | |
| 232 | H | C | -0.7516 | |
| 233 | A | C | -0.7165 | |
| 234 | G | C | -0.6435 | |
| 235 | T | C | 0.0000 | |
| 236 | K | C | -1.7399 | |
| 237 | G | C | -0.8422 | |
| 238 | L | C | -0.7022 | |
| 239 | I | C | 0.0000 | |
| 240 | N | C | -1.7573 | |
| 241 | K | C | -2.7266 | |
| 242 | E | C | -3.0287 | |
| 243 | L | C | 0.0000 | |
| 244 | L | C | 0.0000 | |
| 245 | S | C | -2.4751 | |
| 246 | K | C | -3.1921 | |
| 247 | F | C | 0.0000 | |
| 248 | K | C | -2.7013 | |
| 249 | K | C | -2.7214 | |
| 250 | G | C | -1.4680 | |
| 251 | A | C | 0.0000 | |
| 252 | W | C | 0.0000 | |
| 253 | L | C | 0.0000 | |
| 254 | V | C | 0.0000 | |
| 255 | N | C | 0.0000 | |
| 256 | T | C | 0.0000 | |
| 257 | A | C | 0.0000 | |
| 258 | R | C | -0.5472 | |
| 259 | G | C | 0.0000 | |
| 260 | A | C | 0.0000 | |
| 261 | I | C | 0.0000 | |
| 262 | C | C | 0.0000 | |
| 263 | V | C | -0.3001 | |
| 264 | A | C | -0.6011 | |
| 265 | E | C | -1.9981 | |
| 266 | D | C | -1.9500 | |
| 267 | V | C | 0.0000 | |
| 268 | A | C | -1.6085 | |
| 269 | A | C | -1.5468 | |
| 270 | A | C | 0.0000 | |
| 271 | L | C | 0.0000 | |
| 272 | E | C | -2.5918 | |
| 273 | S | C | -1.7802 | |
| 274 | G | C | -1.6402 | |
| 275 | Q | C | 0.0000 | |
| 276 | L | C | 0.0000 | |
| 277 | R | C | -1.3317 | |
| 278 | G | C | 0.0000 | |
| 279 | Y | C | 0.0000 | |
| 280 | G | C | 0.0000 | |
| 281 | G | C | 0.0000 | |
| 282 | D | C | 0.0000 | |
| 283 | V | C | 0.0000 | |
| 284 | W | C | 0.0000 | |
| 285 | F | C | 1.1526 | |
| 286 | P | C | 0.3023 | |
| 287 | Q | C | -0.4243 | |
| 288 | P | C | -0.9226 | |
| 289 | A | C | 0.0000 | |
| 290 | P | C | -1.7209 | |
| 291 | K | C | -3.2605 | |
| 292 | D | C | -3.0209 | |
| 293 | H | C | 0.0000 | |
| 294 | P | C | -1.8252 | |
| 295 | W | C | 0.0000 | |
| 296 | R | C | 0.0000 | |
| 297 | D | C | -2.5337 | |
| 298 | M | C | 0.0000 | |
| 299 | R | C | -1.8913 | |
| 300 | N | C | 0.0000 | |
| 301 | K | C | -2.1606 | |
| 302 | Y | C | -0.6224 | |
| 303 | G | C | -1.1630 | |
| 304 | A | C | 0.0000 | |
| 305 | G | C | -0.6837 | |
| 306 | N | C | 0.0000 | |
| 307 | A | C | 0.0000 | |
| 308 | M | C | 0.0000 | |
| 309 | T | C | 0.0000 | |
| 310 | P | C | 0.0000 | |
| 311 | H | C | -0.3632 | |
| 312 | Y | C | 0.0000 | |
| 313 | S | C | 0.0000 | |
| 314 | G | C | 0.0000 | |
| 315 | T | C | 0.0000 | |
| 316 | T | C | 0.0000 | |
| 317 | L | C | 0.0000 | |
| 318 | D | C | -0.7107 | |
| 319 | A | C | 0.0000 | |
| 320 | Q | C | 0.0000 | |
| 321 | T | C | -0.8624 | |
| 322 | R | C | -1.0765 | |
| 323 | Y | C | 0.0000 | |
| 324 | A | C | 0.0000 | |
| 325 | Q | C | -1.7943 | |
| 326 | G | C | -1.5848 | |
| 327 | T | C | 0.0000 | |
| 328 | K | C | -1.7638 | |
| 329 | N | C | -2.3190 | |
| 330 | I | C | 0.0000 | |
| 331 | L | C | 0.0000 | |
| 332 | E | C | -2.2119 | |
| 333 | S | C | 0.0000 | |
| 334 | F | C | -0.9851 | |
| 335 | F | C | -0.5386 | |
| 336 | T | C | -1.0413 | |
| 337 | G | C | -1.3577 | |
| 338 | K | C | -2.2530 | |
| 339 | F | C | -1.2029 | |
| 340 | D | C | -2.6225 | |
| 341 | Y | C | 0.0000 | |
| 342 | R | C | -1.9361 | |
| 343 | P | C | -1.4067 | |
| 344 | Q | C | -1.4994 | |
| 345 | D | C | 0.0000 | |
| 346 | I | C | 0.0830 | |
| 347 | I | C | 0.3752 | |
| 348 | L | C | 0.0000 | |
| 349 | L | C | -0.4311 | |
| 350 | N | C | -1.9287 | |
| 351 | G | C | 0.0000 | |
| 352 | E | C | -1.8138 | |
| 353 | Y | C | 0.3391 | |
| 1 | A | D | -1.0956 | |
| 2 | K | D | -1.5462 | |
| 3 | I | D | 0.0000 | |
| 4 | V | D | 0.0000 | |
| 5 | L | D | 0.0000 | |
| 6 | V | D | 0.0000 | |
| 7 | L | D | 0.0000 | |
| 8 | Y | D | 0.8250 | |
| 18 | E | D | -2.4293 | |
| 19 | K | D | -1.6323 | |
| 20 | L | D | -1.2919 | |
| 21 | Y | D | -0.9874 | |
| 22 | G | D | -0.2164 | |
| 23 | C | D | 0.0000 | |
| 24 | T | D | -0.7381 | |
| 25 | E | D | -2.1325 | |
| 26 | N | D | -1.7760 | |
| 27 | K | D | -1.1009 | |
| 28 | L | D | 0.0000 | |
| 29 | G | D | -1.4172 | |
| 30 | I | D | 0.0000 | |
| 31 | A | D | -1.6427 | |
| 32 | N | D | -2.5859 | |
| 33 | W | D | -1.7770 | |
| 34 | L | D | 0.0000 | |
| 35 | K | D | -3.8084 | |
| 36 | D | D | -3.6320 | |
| 37 | Q | D | -2.7267 | |
| 38 | G | D | -2.5548 | |
| 39 | H | D | -2.3916 | |
| 40 | E | D | -2.4569 | |
| 41 | L | D | -1.1617 | |
| 42 | I | D | 0.0654 | |
| 43 | T | D | -0.0710 | |
| 44 | T | D | 0.0000 | |
| 45 | S | D | 0.2517 | |
| 53 | V | D | 1.1141 | |
| 54 | L | D | 0.1212 | |
| 55 | D | D | -0.9305 | |
| 56 | Q | D | -1.2563 | |
| 57 | H | D | -1.1754 | |
| 58 | I | D | 0.0000 | |
| 59 | P | D | -2.6308 | |
| 60 | D | D | -3.1548 | |
| 61 | A | D | 0.0000 | |
| 62 | D | D | -2.0006 | |
| 63 | I | D | 0.0000 | |
| 64 | I | D | 0.0000 | |
| 65 | I | D | 0.0000 | |
| 66 | T | D | 0.0000 | |
| 67 | T | D | 0.0000 | |
| 68 | P | D | -0.2171 | |
| 69 | F | D | 0.3772 | |
| 70 | H | D | 0.2391 | |
| 71 | P | D | 0.0183 | |
| 72 | A | D | 0.0000 | |
| 73 | Y | D | 0.6803 | |
| 74 | I | D | 0.0000 | |
| 75 | T | D | -1.1723 | |
| 76 | K | D | -2.4966 | |
| 77 | E | D | -2.9947 | |
| 78 | R | D | -2.2523 | |
| 79 | I | D | 0.0000 | |
| 80 | D | D | -2.5968 | |
| 81 | K | D | -2.6805 | |
| 82 | A | D | 0.0000 | |
| 83 | K | D | -3.4877 | |
| 84 | K | D | -3.3451 | |
| 85 | L | D | 0.0000 | |
| 86 | K | D | -2.2004 | |
| 87 | L | D | 0.0000 | |
| 88 | V | D | 0.0000 | |
| 89 | V | D | 0.0000 | |
| 90 | V | D | 0.0000 | |
| 91 | A | D | 0.0000 | |
| 92 | G | D | 0.0000 | |
| 93 | V | D | 0.1370 | |
| 94 | G | D | 0.0000 | |
| 95 | S | D | -0.7496 | |
| 96 | D | D | -1.6407 | |
| 97 | H | D | 0.0000 | |
| 98 | I | D | 0.0000 | |
| 99 | D | D | -1.7645 | |
| 100 | L | D | -1.6339 | |
| 101 | D | D | -2.4765 | |
| 102 | Y | D | -2.1174 | |
| 103 | I | D | 0.0000 | |
| 104 | N | D | -2.5695 | |
| 105 | Q | D | -2.3440 | |
| 106 | T | D | -1.9013 | |
| 107 | G | D | -2.1044 | |
| 108 | K | D | -2.8862 | |
| 109 | K | D | -2.9553 | |
| 110 | I | D | 0.0000 | |
| 111 | S | D | 0.0000 | |
| 112 | V | D | 0.0000 | |
| 113 | L | D | 0.0000 | |
| 114 | E | D | -0.1742 | |
| 115 | V | D | 0.0000 | |
| 116 | T | D | 0.0000 | |
| 117 | G | D | -0.7213 | |
| 118 | S | D | 0.0000 | |
| 119 | N | D | -0.3624 | |
| 120 | V | D | 0.0000 | |
| 121 | V | D | 0.0000 | |
| 122 | S | D | 0.0000 | |
| 123 | V | D | 0.0000 | |
| 124 | A | D | 0.0000 | |
| 125 | E | D | 0.0000 | |
| 126 | H | D | 0.0000 | |
| 127 | V | D | 0.0000 | |
| 128 | V | D | 0.0000 | |
| 129 | M | D | 0.0000 | |
| 130 | T | D | 0.0000 | |
| 131 | M | D | 0.0000 | |
| 132 | L | D | 0.0000 | |
| 133 | V | D | 0.0000 | |
| 134 | L | D | 0.0000 | |
| 135 | V | D | 0.0000 | |
| 136 | R | D | 0.0000 | |
| 137 | N | D | 0.0000 | |
| 138 | F | D | 0.0000 | |
| 139 | V | D | -0.1643 | |
| 140 | P | D | -0.3270 | |
| 141 | A | D | 0.0000 | |
| 142 | H | D | 0.0000 | |
| 143 | E | D | -1.2998 | |
| 144 | Q | D | -1.6175 | |
| 145 | I | D | 0.0000 | |
| 146 | I | D | -1.6056 | |
| 147 | N | D | -2.4254 | |
| 148 | H | D | -2.8981 | |
| 149 | D | D | -2.6808 | |
| 150 | W | D | -1.7465 | |
| 151 | E | D | -1.6069 | |
| 152 | V | D | -0.6437 | |
| 153 | A | D | 0.0000 | |
| 154 | A | D | -0.7286 | |
| 155 | I | D | 0.0000 | |
| 156 | A | D | 0.0000 | |
| 157 | K | D | 0.0000 | |
| 158 | D | D | 0.0000 | |
| 159 | A | D | 0.0000 | |
| 160 | Y | D | 0.0000 | |
| 161 | D | D | 0.0000 | |
| 162 | I | D | 0.0000 | |
| 163 | E | D | -1.3123 | |
| 164 | G | D | -1.5617 | |
| 165 | K | D | -1.2955 | |
| 166 | T | D | -1.2287 | |
| 167 | I | D | 0.0000 | |
| 168 | A | D | 0.0000 | |
| 169 | T | D | 0.0000 | |
| 170 | I | D | 0.0000 | |
| 171 | G | D | 0.0000 | |
| 172 | A | D | 0.0000 | |
| 173 | G | D | -1.4290 | |
| 174 | R | D | -2.0692 | |
| 175 | I | D | -0.9587 | |
| 176 | G | D | 0.0000 | |
| 177 | Y | D | -0.8772 | |
| 178 | R | D | -1.1333 | |
| 179 | V | D | 0.0000 | |
| 180 | L | D | 0.0000 | |
| 181 | E | D | -0.5582 | |
| 182 | R | D | 0.0000 | |
| 183 | L | D | 0.0000 | |
| 184 | V | D | -0.3506 | |
| 185 | P | D | -0.2709 | |
| 186 | F | D | 0.0000 | |
| 187 | N | D | -1.7690 | |
| 188 | P | D | -1.7242 | |
| 189 | K | D | -2.3977 | |
| 190 | E | D | -1.7965 | |
| 191 | L | D | 0.0000 | |
| 192 | L | D | 0.0000 | |
| 193 | Y | D | 0.0000 | |
| 194 | Y | D | -1.1014 | |
| 195 | D | D | -0.7665 | |
| 196 | Y | D | -0.1623 | |
| 197 | Q | D | -1.0406 | |
| 198 | A | D | -1.3267 | |
| 199 | L | D | 0.0000 | |
| 200 | P | D | -2.0475 | |
| 201 | K | D | -3.4131 | |
| 202 | D | D | -3.8368 | |
| 203 | A | D | -2.7884 | |
| 204 | E | D | -3.3299 | |
| 205 | E | D | -4.0836 | |
| 206 | K | D | -3.4397 | |
| 207 | V | D | 0.0000 | |
| 208 | G | D | -2.1358 | |
| 209 | A | D | -1.9348 | |
| 210 | R | D | -2.1260 | |
| 211 | R | D | -2.1818 | |
| 212 | V | D | 0.0000 | |
| 213 | E | D | -2.6812 | |
| 214 | N | D | -2.0407 | |
| 215 | I | D | -1.6040 | |
| 216 | E | D | -2.8974 | |
| 217 | E | D | -3.0305 | |
| 218 | L | D | 0.0000 | |
| 219 | V | D | 0.0000 | |
| 220 | A | D | -1.9976 | |
| 221 | Q | D | -1.4621 | |
| 222 | A | D | 0.0000 | |
| 223 | D | D | -0.9699 | |
| 224 | I | D | 0.0000 | |
| 225 | V | D | 0.0000 | |
| 226 | T | D | 0.0000 | |
| 227 | V | D | 0.0000 | |
| 228 | N | D | -0.4686 | |
| 229 | A | D | 0.0000 | |
| 230 | P | D | -0.6209 | |
| 231 | L | D | -0.8414 | |
| 232 | H | D | -1.0883 | |
| 233 | A | D | -0.9202 | |
| 234 | G | D | -1.0240 | |
| 235 | T | D | 0.0000 | |
| 236 | K | D | -1.8883 | |
| 237 | G | D | -0.9918 | |
| 238 | L | D | -0.8542 | |
| 239 | I | D | 0.0000 | |
| 240 | N | D | -2.0137 | |
| 241 | K | D | -3.1613 | |
| 242 | E | D | -3.2031 | |
| 243 | L | D | 0.0000 | |
| 244 | L | D | 0.0000 | |
| 245 | S | D | -2.4325 | |
| 246 | K | D | -2.8737 | |
| 247 | F | D | 0.0000 | |
| 248 | K | D | -2.0991 | |
| 249 | K | D | -2.3667 | |
| 250 | G | D | 0.0000 | |
| 251 | A | D | 0.0000 | |
| 252 | W | D | 0.0000 | |
| 253 | L | D | 0.0000 | |
| 254 | V | D | 0.0000 | |
| 255 | N | D | 0.0000 | |
| 256 | T | D | 0.0000 | |
| 257 | A | D | -0.2762 | |
| 258 | R | D | -0.6228 | |
| 259 | G | D | 0.0000 | |
| 260 | A | D | 0.0000 | |
| 261 | I | D | 0.0000 | |
| 262 | C | D | 0.0000 | |
| 263 | V | D | -0.4664 | |
| 264 | A | D | -0.6502 | |
| 265 | E | D | -2.0734 | |
| 266 | D | D | -2.1145 | |
| 267 | V | D | 0.0000 | |
| 268 | A | D | -1.6473 | |
| 269 | A | D | -1.5934 | |
| 270 | A | D | 0.0000 | |
| 271 | L | D | 0.0000 | |
| 272 | E | D | -2.6244 | |
| 273 | S | D | -1.7055 | |
| 274 | G | D | -1.6016 | |
| 275 | Q | D | -1.5646 | |
| 276 | L | D | 0.0000 | |
| 277 | R | D | -1.3133 | |
| 278 | G | D | 0.0000 | |
| 279 | Y | D | 0.0000 | |
| 280 | G | D | 0.0000 | |
| 281 | G | D | 0.0000 | |
| 282 | D | D | 0.0000 | |
| 283 | V | D | 0.0000 | |
| 284 | W | D | 0.0000 | |
| 285 | F | D | 1.1806 | |
| 286 | P | D | 0.3310 | |
| 287 | Q | D | -0.4399 | |
| 288 | P | D | -0.9250 | |
| 289 | A | D | 0.0000 | |
| 290 | P | D | -1.8115 | |
| 291 | K | D | -3.4374 | |
| 292 | D | D | -2.9919 | |
| 293 | H | D | 0.0000 | |
| 294 | P | D | -1.7778 | |
| 295 | W | D | 0.0000 | |
| 296 | R | D | 0.0000 | |
| 297 | D | D | -2.5205 | |
| 298 | M | D | 0.0000 | |
| 299 | R | D | -1.9630 | |
| 300 | N | D | 0.0000 | |
| 301 | K | D | -2.4009 | |
| 302 | Y | D | -1.2024 | |
| 303 | G | D | -1.3987 | |
| 304 | A | D | 0.0000 | |
| 305 | G | D | -0.7692 | |
| 306 | N | D | 0.0000 | |
| 307 | A | D | 0.0000 | |
| 308 | M | D | 0.0000 | |
| 309 | T | D | 0.0000 | |
| 310 | P | D | 0.0000 | |
| 311 | H | D | -0.2837 | |
| 312 | Y | D | 0.0000 | |
| 313 | S | D | 0.0000 | |
| 314 | G | D | 0.0000 | |
| 315 | T | D | 0.0000 | |
| 316 | T | D | 0.0000 | |
| 317 | L | D | 0.0000 | |
| 318 | D | D | -0.5376 | |
| 319 | A | D | 0.0000 | |
| 320 | Q | D | 0.0000 | |
| 321 | T | D | -0.7885 | |
| 322 | R | D | -1.0839 | |
| 323 | Y | D | 0.0000 | |
| 324 | A | D | 0.0000 | |
| 325 | Q | D | -1.8893 | |
| 326 | G | D | -1.6379 | |
| 327 | T | D | 0.0000 | |
| 328 | K | D | -1.7471 | |
| 329 | N | D | -2.4499 | |
| 330 | I | D | 0.0000 | |
| 331 | L | D | 0.0000 | |
| 332 | E | D | -1.8933 | |
| 333 | S | D | 0.0000 | |
| 334 | F | D | -0.8902 | |
| 335 | F | D | -0.2925 | |
| 336 | T | D | -0.9892 | |
| 337 | G | D | -1.3377 | |
| 338 | K | D | -2.2370 | |
| 339 | F | D | -1.2234 | |
| 340 | D | D | -2.5887 | |
| 341 | Y | D | -1.7029 | |
| 342 | R | D | -1.9250 | |
| 343 | P | D | -1.3231 | |
| 344 | Q | D | -1.4834 | |
| 345 | D | D | 0.0000 | |
| 346 | I | D | 0.0943 | |
| 347 | I | D | 0.4359 | |
| 348 | L | D | 0.0000 | |
| 349 | L | D | -0.2511 | |
| 350 | N | D | -1.8565 | |
| 351 | G | D | 0.0000 | |
| 352 | E | D | -1.9941 | |
| 353 | Y | D | 0.3392 |
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 | -0.625 | 5.3569 | View | CSV | PDB |
| 4.5 | -0.6946 | 5.3569 | View | CSV | PDB |
| 5.0 | -0.7795 | 5.3569 | View | CSV | PDB |
| 5.5 | -0.8646 | 5.3569 | View | CSV | PDB |
| 6.0 | -0.9327 | 5.3569 | View | CSV | PDB |
| 6.5 | -0.9701 | 5.3569 | View | CSV | PDB |
| 7.0 | -0.9753 | 5.3569 | View | CSV | PDB |
| 7.5 | -0.9571 | 5.3569 | View | CSV | PDB |
| 8.0 | -0.9251 | 5.3569 | View | CSV | PDB |
| 8.5 | -0.8828 | 5.3569 | View | CSV | PDB |
| 9.0 | -0.8299 | 5.3569 | 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