| Chain sequence(s) |
A: IDLRSDTVTKPTEERKAAQAEVGDDVYGEDPTINELERLAAETFGKEAALFVPSGTGNQVSIAHTQRGDEVILEADSHIFWYEVGAAVLSGVPHPVPGKNGADPDDVRKAIRPRNIHFPRTSLIAIENTHNRSGGRVVPLENIKEICTIAKEHGINVHIDGARIFNASIASGVPVKEYAGYADSVFCLSGLCAPVGSVVVGDRDFIERARKARKLGGGRQAGVLAAAGIIALTKVDRLKEDHENARFLALKLKEIGYSVNPEDVKTNVILRTDNLKVNAHGFIEALRNSGVLANAVSDTEIRLVTHKDVSRNDIEEALNIFEKLFRKFS
C: IDLRSDTVTKPTEERKAAQAEVGDDVYGEDPTINELERLAAETFGKEAALFVPSGTGNQVSIAHTQRGDEVILEADSHIFWYEVGAAVLSGVPHPVPGKNGADPDDVRKAIRPRNIHFPRTSLIAIENTHNRSGGRVVPLENIKEICTIAKEHGINVHIDGARIFNASIASGVPVKEYAGYADSVFCLSGLCAPVGSVVVGDRDFIERARKARKLGGGRQAGVLAAAGIIALTKVDRLKEDHENARFLALKLKEIGYSVNPEDVKTNVILRTDNLKVNAHGFIEALRNSGVLANAVSDTEIRLVTHKDVSRNDIEEALNIFEKLFRKFS B: IDLRSDTVTKPTEERKAAQAEVGDDVYGEDPTINELERLAAETFGKEAALFVPSGTGNQVSIAHTQRGDEVILEADSHIFWYEVGAAVLSGVPHPVPGKNGADPDDVRKAIRPRNIHFPRTSLIAIENTHNRSGGRVVPLENIKEICTIAKEHGINVHIDGARIFNASIASGVPVKEYAGYADSVFCLSGLCAPVGSVVVGDRDFIERARKARKLGGGRQAGVLAAAGIIALTKVDRLKEDHENARFLALKLKEIGYSVNPEDVKTNVILRTDNLKVNAHGFIEALRNSGVLANAVSDTEIRLVTHKDVSRNDIEEALNIFEKLFRKFS D: IDLRSDTVTKPTEERKAAQAEVGDDVYGEDPTINELERLAAETFGKEAALFVPSGTGNQVSIAHTQRGDEVILEADSHIFWYEVGAAVLSGVPHPVPGKNGADPDDVRKAIRPRNIHFPRTSLIAIENTHNRSGGRVVPLENIKEICTIAKEHGINVHIDGARIFNASIASGVPVKEYAGYADSVFCLSGLCAPVGSVVVGDRDFIERARKARKLGGGRQAGVLAAAGIIALTKVDRLKEDHENARFLALKLKEIGYSVNPEDVKTNVILRTDNLKVNAHGFIEALRNSGVLANAVSDTEIRLVTHKDVSRNDIEEALNIFEKLFRKFS input PDB |
| Selected Chain(s) | A,B,C,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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:28:20)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/74fa1502c68f6d9/tmp/folded.pdb (00:28:20)
[INFO] Main: Simulation completed successfully. (00:42:13)
|
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 |
|---|---|---|---|---|
| 2 | I | A | -0.3271 | |
| 3 | D | A | -0.3878 | |
| 4 | L | A | 0.0000 | |
| 5 | R | A | 0.0000 | |
| 6 | S | A | 0.0000 | |
| 7 | D | A | 0.0000 | |
| 8 | T | A | -0.1948 | |
| 9 | V | A | 0.0000 | |
| 10 | T | A | 0.0000 | |
| 11 | K | A | -1.7833 | |
| 12 | P | A | -1.7807 | |
| 13 | T | A | -2.2568 | |
| 14 | E | A | -3.6155 | |
| 15 | E | A | -3.3923 | |
| 17 | R | A | -3.3171 | |
| 18 | K | A | -3.7631 | |
| 19 | A | A | -2.1546 | |
| 21 | A | A | -2.7058 | |
| 22 | Q | A | -2.5860 | |
| 23 | A | A | 0.0000 | |
| 24 | E | A | -2.1817 | |
| 25 | V | A | 0.0000 | |
| 26 | G | A | 0.0000 | |
| 27 | D | A | 0.0000 | |
| 28 | D | A | -0.6311 | |
| 29 | V | A | -0.0404 | |
| 30 | Y | A | -0.0004 | |
| 31 | G | A | -0.8484 | |
| 32 | E | A | -1.2244 | |
| 33 | D | A | 0.0000 | |
| 34 | P | A | -1.4527 | |
| 35 | T | A | 0.0000 | |
| 36 | I | A | 0.0000 | |
| 37 | N | A | -1.8061 | |
| 38 | E | A | -2.1533 | |
| 39 | L | A | 0.0000 | |
| 40 | E | A | -1.7334 | |
| 41 | R | A | -3.0395 | |
| 42 | L | A | -1.6647 | |
| 43 | A | A | 0.0000 | |
| 44 | A | A | 0.0000 | |
| 45 | E | A | -2.9039 | |
| 46 | T | A | -1.6689 | |
| 47 | F | A | 0.0000 | |
| 48 | G | A | -2.2693 | |
| 49 | K | A | -2.6523 | |
| 50 | E | A | -3.2225 | |
| 51 | A | A | -2.7942 | |
| 52 | A | A | 0.0000 | |
| 53 | L | A | 0.0000 | |
| 54 | F | A | 0.0000 | |
| 55 | V | A | 0.0000 | |
| 56 | P | A | -0.1916 | |
| 57 | S | A | -0.1548 | |
| 58 | G | A | -0.0871 | |
| 59 | T | A | 0.0000 | |
| 61 | G | A | -0.0929 | |
| 62 | N | A | 0.0000 | |
| 63 | Q | A | 0.0000 | |
| 64 | V | A | 0.0000 | |
| 65 | S | A | 0.0000 | |
| 66 | I | A | 0.0000 | |
| 68 | A | A | -1.3013 | |
| 69 | H | A | 0.0000 | |
| 70 | T | A | 0.0000 | |
| 71 | Q | A | -1.9503 | |
| 72 | R | A | -1.4501 | |
| 73 | G | A | -0.7469 | |
| 74 | D | A | 0.0000 | |
| 75 | E | A | 0.0000 | |
| 76 | V | A | 0.0000 | |
| 77 | I | A | 0.0000 | |
| 78 | L | A | 0.0000 | |
| 79 | E | A | 0.0000 | |
| 80 | A | A | -0.6024 | |
| 81 | D | A | -1.0816 | |
| 82 | S | A | 0.0000 | |
| 83 | H | A | -0.1788 | |
| 84 | I | A | 0.2836 | |
| 85 | F | A | 0.3562 | |
| 86 | W | A | 0.2626 | |
| 87 | Y | A | 0.3353 | |
| 88 | E | A | 0.0000 | |
| 89 | V | A | 0.1585 | |
| 90 | G | A | 0.0249 | |
| 91 | A | A | 0.1834 | |
| 93 | A | A | -0.0034 | |
| 94 | V | A | 0.2123 | |
| 95 | L | A | 0.0000 | |
| 96 | S | A | 0.0000 | |
| 97 | G | A | -0.2831 | |
| 98 | V | A | 0.0000 | |
| 100 | P | A | -0.0275 | |
| 101 | H | A | 0.0000 | |
| 102 | P | A | -0.2043 | |
| 103 | V | A | 0.0000 | |
| 104 | P | A | -1.2819 | |
| 105 | G | A | -1.8538 | |
| 106 | K | A | -2.4444 | |
| 107 | N | A | -1.9782 | |
| 108 | G | A | 0.0000 | |
| 109 | A | A | -1.3707 | |
| 111 | D | A | -2.8451 | |
| 112 | P | A | -3.2393 | |
| 113 | D | A | -4.0257 | |
| 114 | D | A | -3.9013 | |
| 115 | V | A | 0.0000 | |
| 116 | R | A | -3.6440 | |
| 117 | K | A | -3.5837 | |
| 118 | A | A | 0.0000 | |
| 119 | I | A | -1.5627 | |
| 120 | R | A | 0.0000 | |
| 121 | P | A | -1.7024 | |
| 122 | R | A | -2.5411 | |
| 123 | N | A | -1.8530 | |
| 124 | I | A | -1.1871 | |
| 125 | H | A | -0.5095 | |
| 126 | F | A | -0.6874 | |
| 127 | P | A | 0.0000 | |
| 128 | R | A | -2.0380 | |
| 129 | T | A | 0.0000 | |
| 130 | S | A | 0.0000 | |
| 131 | L | A | 0.0000 | |
| 132 | I | A | 0.0000 | |
| 133 | A | A | 0.0000 | |
| 134 | I | A | 0.0000 | |
| 135 | E | A | 0.0000 | |
| 136 | N | A | 0.0000 | |
| 137 | T | A | 0.0000 | |
| 138 | H | A | 0.0000 | |
| 139 | N | A | -1.0498 | |
| 140 | R | A | -1.2356 | |
| 141 | S | A | -1.3382 | |
| 142 | G | A | -0.9175 | |
| 143 | G | A | -0.9139 | |
| 144 | R | A | -1.2363 | |
| 145 | V | A | -0.3173 | |
| 146 | V | A | 0.0000 | |
| 147 | P | A | -0.8661 | |
| 148 | L | A | -1.3464 | |
| 149 | E | A | -2.7695 | |
| 150 | N | A | -2.1383 | |
| 151 | I | A | 0.0000 | |
| 152 | K | A | -2.9144 | |
| 153 | E | A | -3.1172 | |
| 154 | I | A | 0.0000 | |
| 155 | C | A | -1.9993 | |
| 156 | T | A | -2.0133 | |
| 157 | I | A | -2.3482 | |
| 158 | A | A | 0.0000 | |
| 159 | K | A | -2.9693 | |
| 160 | E | A | -3.0704 | |
| 161 | H | A | -2.5529 | |
| 162 | G | A | -2.0270 | |
| 163 | I | A | 0.0000 | |
| 164 | N | A | -0.9482 | |
| 165 | V | A | 0.0000 | |
| 166 | H | A | 0.0000 | |
| 167 | I | A | 0.0000 | |
| 168 | D | A | 0.0000 | |
| 169 | G | A | 0.0000 | |
| 170 | A | A | -0.1412 | |
| 171 | R | A | -0.2816 | |
| 172 | I | A | 0.0000 | |
| 173 | F | A | 0.0000 | |
| 174 | N | A | 0.0000 | |
| 175 | A | A | 0.0000 | |
| 176 | S | A | -0.2392 | |
| 177 | I | A | -0.6103 | |
| 178 | A | A | -0.4844 | |
| 179 | S | A | -0.2410 | |
| 180 | G | A | -0.3739 | |
| 181 | V | A | -0.4756 | |
| 182 | P | A | -0.9813 | |
| 183 | V | A | 0.0000 | |
| 184 | K | A | -2.5428 | |
| 185 | E | A | -1.8208 | |
| 186 | Y | A | 0.0000 | |
| 187 | A | A | 0.0000 | |
| 188 | G | A | -1.4114 | |
| 189 | Y | A | -1.1699 | |
| 190 | A | A | 0.0000 | |
| 191 | D | A | -0.6587 | |
| 192 | S | A | 0.0000 | |
| 193 | V | A | 0.0000 | |
| 195 | F | A | 0.0000 | |
| 196 | C | A | 0.0623 | |
| 197 | L | A | 0.0000 | |
| 198 | S | A | -0.1854 | |
| 200 | G | A | -0.4152 | |
| 201 | L | A | 0.0000 | |
| 202 | C | A | -0.3625 | |
| 203 | A | A | 0.0000 | |
| 204 | P | A | 0.0000 | |
| 205 | V | A | 0.0000 | |
| 206 | G | A | 0.0000 | |
| 207 | S | A | 0.0000 | |
| 208 | V | A | 0.0000 | |
| 209 | V | A | 0.0000 | |
| 210 | V | A | 0.0000 | |
| 211 | G | A | 0.0000 | |
| 212 | D | A | -3.1330 | |
| 213 | R | A | -4.2399 | |
| 214 | D | A | -4.1649 | |
| 215 | F | A | 0.0000 | |
| 216 | I | A | 0.0000 | |
| 217 | E | A | -4.0533 | |
| 218 | R | A | -3.4169 | |
| 219 | A | A | 0.0000 | |
| 220 | R | A | -1.9385 | |
| 221 | K | A | -1.6071 | |
| 222 | A | A | -0.9187 | |
| 223 | R | A | 0.0000 | |
| 224 | K | A | 0.0000 | |
| 226 | L | A | 0.1720 | |
| 227 | G | A | -0.0509 | |
| 228 | G | A | -0.2595 | |
| 229 | G | A | -0.2648 | |
| 231 | R | A | -0.5967 | |
| 232 | Q | A | 0.0000 | |
| 233 | A | A | -0.1968 | |
| 234 | G | A | 0.0000 | |
| 235 | V | A | -0.1605 | |
| 236 | L | A | 0.0000 | |
| 237 | A | A | 0.0000 | |
| 238 | A | A | 0.0000 | |
| 239 | A | A | -0.2943 | |
| 240 | G | A | 0.0000 | |
| 241 | I | A | 0.0423 | |
| 242 | I | A | -0.3310 | |
| 243 | A | A | 0.0000 | |
| 244 | L | A | 0.0000 | |
| 245 | T | A | -0.7375 | |
| 246 | K | A | -1.8719 | |
| 248 | V | A | -1.3305 | |
| 249 | D | A | -2.8165 | |
| 250 | R | A | -2.6452 | |
| 251 | L | A | 0.0000 | |
| 252 | K | A | -3.5494 | |
| 253 | E | A | -3.9670 | |
| 254 | D | A | 0.0000 | |
| 255 | H | A | 0.0000 | |
| 256 | E | A | -3.3058 | |
| 257 | N | A | 0.0000 | |
| 258 | A | A | 0.0000 | |
| 259 | R | A | -2.0718 | |
| 260 | F | A | -0.7200 | |
| 261 | L | A | 0.0000 | |
| 262 | A | A | 0.0000 | |
| 263 | L | A | -1.0284 | |
| 264 | K | A | -1.7905 | |
| 265 | L | A | 0.0000 | |
| 266 | K | A | -2.5129 | |
| 267 | E | A | -2.6491 | |
| 268 | I | A | -2.0810 | |
| 269 | G | A | -1.7340 | |
| 270 | Y | A | 0.0000 | |
| 271 | S | A | -1.6296 | |
| 272 | V | A | 0.0000 | |
| 273 | N | A | -2.3230 | |
| 274 | P | A | 0.0000 | |
| 275 | E | A | -2.7590 | |
| 276 | D | A | -2.3318 | |
| 277 | V | A | 0.0000 | |
| 278 | K | A | -1.8316 | |
| 279 | T | A | 0.0000 | |
| 280 | N | A | -1.3406 | |
| 282 | V | A | 0.0000 | |
| 283 | I | A | 0.0422 | |
| 284 | L | A | 0.0000 | |
| 285 | R | A | -1.9259 | |
| 286 | T | A | 0.0000 | |
| 287 | D | A | -3.1045 | |
| 288 | N | A | -2.3660 | |
| 289 | L | A | 0.0000 | |
| 290 | K | A | -2.3987 | |
| 291 | V | A | -1.5985 | |
| 292 | N | A | -2.3343 | |
| 293 | A | A | 0.0000 | |
| 294 | H | A | -1.9126 | |
| 295 | G | A | -1.7448 | |
| 296 | F | A | 0.0000 | |
| 297 | I | A | -1.7958 | |
| 298 | E | A | -3.0224 | |
| 299 | A | A | -2.1360 | |
| 300 | L | A | 0.0000 | |
| 301 | R | A | -3.0212 | |
| 302 | N | A | -2.7069 | |
| 303 | S | A | -1.7297 | |
| 304 | G | A | -1.5350 | |
| 305 | V | A | 0.0000 | |
| 306 | L | A | -0.7010 | |
| 307 | A | A | 0.0000 | |
| 308 | N | A | -0.2647 | |
| 309 | A | A | -0.2601 | |
| 310 | V | A | 0.8396 | |
| 311 | S | A | -0.6398 | |
| 312 | D | A | -2.2602 | |
| 313 | T | A | -1.9213 | |
| 314 | E | A | -1.1967 | |
| 315 | I | A | 0.0000 | |
| 316 | R | A | -0.0556 | |
| 317 | L | A | 0.0000 | |
| 318 | V | A | 0.0000 | |
| 319 | T | A | 0.0000 | |
| 320 | H | A | 0.0000 | |
| 321 | K | A | -1.4642 | |
| 322 | D | A | -1.5164 | |
| 323 | V | A | 0.0000 | |
| 324 | S | A | -1.9233 | |
| 325 | R | A | -2.5594 | |
| 326 | N | A | -2.8265 | |
| 327 | D | A | -2.6467 | |
| 328 | I | A | 0.0000 | |
| 329 | E | A | -3.3636 | |
| 330 | E | A | -3.5910 | |
| 331 | A | A | 0.0000 | |
| 332 | L | A | 0.0000 | |
| 333 | N | A | -3.0694 | |
| 334 | I | A | -2.1438 | |
| 335 | F | A | 0.0000 | |
| 336 | E | A | -3.6538 | |
| 337 | K | A | -3.5246 | |
| 338 | L | A | 0.0000 | |
| 339 | F | A | -2.5159 | |
| 340 | R | A | -3.4240 | |
| 341 | K | A | -3.2812 | |
| 342 | F | A | -2.0642 | |
| 343 | S | A | -1.8597 | |
| 2 | I | B | -0.3163 | |
| 3 | D | B | -0.3633 | |
| 4 | L | B | 0.0000 | |
| 5 | R | B | 0.0000 | |
| 6 | S | B | 0.0000 | |
| 7 | D | B | 0.0000 | |
| 8 | T | B | -0.0797 | |
| 9 | V | B | -0.4630 | |
| 10 | T | B | 0.0000 | |
| 11 | K | B | -1.6595 | |
| 12 | P | B | -1.5370 | |
| 13 | T | B | -1.9943 | |
| 14 | E | B | -3.3933 | |
| 15 | E | B | -3.0009 | |
| 17 | R | B | -3.0595 | |
| 18 | K | B | -3.5128 | |
| 19 | A | B | -2.0229 | |
| 21 | A | B | -2.5657 | |
| 22 | Q | B | -2.5595 | |
| 23 | A | B | 0.0000 | |
| 24 | E | B | -2.1870 | |
| 25 | V | B | 0.0000 | |
| 26 | G | B | -1.0361 | |
| 27 | D | B | 0.0000 | |
| 28 | D | B | 0.0000 | |
| 29 | V | B | -0.0153 | |
| 30 | Y | B | 0.0545 | |
| 31 | G | B | -0.7332 | |
| 32 | E | B | -1.1776 | |
| 33 | D | B | 0.0000 | |
| 34 | P | B | -1.3863 | |
| 35 | T | B | 0.0000 | |
| 36 | I | B | 0.0000 | |
| 37 | N | B | -1.7958 | |
| 38 | E | B | -1.5282 | |
| 39 | L | B | 0.0000 | |
| 40 | E | B | -1.7301 | |
| 41 | R | B | -2.6311 | |
| 42 | L | B | -1.4978 | |
| 43 | A | B | 0.0000 | |
| 44 | A | B | 0.0000 | |
| 45 | E | B | -2.9029 | |
| 46 | T | B | -1.6343 | |
| 47 | F | B | 0.0000 | |
| 48 | G | B | -2.2576 | |
| 49 | K | B | -2.6906 | |
| 50 | E | B | -3.2330 | |
| 51 | A | B | -2.8131 | |
| 52 | A | B | -1.7667 | |
| 53 | L | B | 0.0000 | |
| 54 | F | B | 0.0000 | |
| 55 | V | B | 0.0000 | |
| 56 | P | B | -0.1972 | |
| 57 | S | B | -0.1633 | |
| 58 | G | B | -0.0963 | |
| 59 | T | B | 0.0000 | |
| 61 | G | B | -0.0973 | |
| 62 | N | B | 0.0000 | |
| 63 | Q | B | 0.0000 | |
| 64 | V | B | 0.0000 | |
| 65 | S | B | 0.0000 | |
| 66 | I | B | 0.0000 | |
| 68 | A | B | -1.3113 | |
| 69 | H | B | 0.0000 | |
| 70 | T | B | -0.8712 | |
| 71 | Q | B | -1.8996 | |
| 72 | R | B | -1.4068 | |
| 73 | G | B | -0.6513 | |
| 74 | D | B | 0.0000 | |
| 75 | E | B | 0.0000 | |
| 76 | V | B | 0.0000 | |
| 77 | I | B | 0.0000 | |
| 78 | L | B | 0.0000 | |
| 79 | E | B | -0.8784 | |
| 80 | A | B | -0.8492 | |
| 81 | D | B | -1.2198 | |
| 82 | S | B | 0.0000 | |
| 83 | H | B | -0.2670 | |
| 84 | I | B | 0.1312 | |
| 85 | F | B | 0.1468 | |
| 86 | W | B | 0.1178 | |
| 87 | Y | B | 0.1976 | |
| 88 | E | B | 0.0000 | |
| 89 | V | B | 0.0361 | |
| 90 | G | B | -0.0638 | |
| 91 | A | B | 0.2065 | |
| 93 | A | B | 0.0623 | |
| 94 | V | B | 0.2835 | |
| 95 | L | B | 0.0000 | |
| 96 | S | B | 0.0000 | |
| 97 | G | B | -0.1967 | |
| 98 | V | B | -0.2920 | |
| 100 | P | B | 0.0082 | |
| 101 | H | B | 0.0000 | |
| 102 | P | B | -0.3143 | |
| 103 | V | B | 0.0000 | |
| 104 | P | B | -1.3566 | |
| 105 | G | B | -1.9555 | |
| 106 | K | B | -2.4732 | |
| 107 | N | B | -2.0962 | |
| 108 | G | B | 0.0000 | |
| 109 | A | B | -1.4896 | |
| 111 | D | B | -2.8469 | |
| 112 | P | B | -3.0007 | |
| 113 | D | B | -3.9394 | |
| 114 | D | B | -3.5303 | |
| 115 | V | B | 0.0000 | |
| 116 | R | B | -3.7864 | |
| 117 | K | B | -3.6071 | |
| 118 | A | B | 0.0000 | |
| 119 | I | B | -1.5446 | |
| 120 | R | B | 0.0000 | |
| 121 | P | B | -1.6695 | |
| 122 | R | B | -2.4664 | |
| 123 | N | B | -1.7377 | |
| 124 | I | B | -0.9173 | |
| 125 | H | B | -0.3835 | |
| 126 | F | B | -0.5673 | |
| 127 | P | B | 0.0000 | |
| 128 | R | B | -1.8585 | |
| 129 | T | B | 0.0000 | |
| 130 | S | B | -0.7544 | |
| 131 | L | B | 0.0000 | |
| 132 | I | B | 0.0000 | |
| 133 | A | B | 0.0000 | |
| 134 | I | B | 0.0000 | |
| 135 | E | B | 0.0000 | |
| 136 | N | B | 0.0000 | |
| 137 | T | B | 0.0000 | |
| 138 | H | B | 0.0000 | |
| 139 | N | B | -0.8276 | |
| 140 | R | B | -0.9554 | |
| 141 | S | B | -1.1834 | |
| 142 | G | B | -0.7818 | |
| 143 | G | B | -0.8300 | |
| 144 | R | B | -1.1506 | |
| 145 | V | B | -0.3113 | |
| 146 | V | B | 0.0000 | |
| 147 | P | B | -0.7733 | |
| 148 | L | B | -1.2313 | |
| 149 | E | B | -2.4741 | |
| 150 | N | B | -1.9668 | |
| 151 | I | B | 0.0000 | |
| 152 | K | B | -2.2241 | |
| 153 | E | B | -2.7084 | |
| 154 | I | B | 0.0000 | |
| 155 | C | B | 0.0000 | |
| 156 | T | B | -1.8662 | |
| 157 | I | B | 0.0000 | |
| 158 | A | B | 0.0000 | |
| 159 | K | B | -2.9071 | |
| 160 | E | B | -2.9617 | |
| 161 | H | B | -2.2326 | |
| 162 | G | B | -1.8613 | |
| 163 | I | B | 0.0000 | |
| 164 | N | B | -0.8674 | |
| 165 | V | B | 0.0000 | |
| 166 | H | B | 0.0000 | |
| 167 | I | B | 0.0000 | |
| 168 | D | B | 0.0000 | |
| 169 | G | B | 0.0000 | |
| 170 | A | B | -0.1589 | |
| 171 | R | B | -0.2907 | |
| 172 | I | B | 0.0000 | |
| 173 | F | B | 0.0000 | |
| 174 | N | B | 0.0000 | |
| 175 | A | B | 0.0000 | |
| 176 | S | B | -0.2608 | |
| 177 | I | B | -0.7255 | |
| 178 | A | B | -0.5561 | |
| 179 | S | B | -0.2565 | |
| 180 | G | B | -0.3564 | |
| 181 | V | B | -0.4749 | |
| 182 | P | B | -0.9662 | |
| 183 | V | B | 0.0000 | |
| 184 | K | B | -2.3703 | |
| 185 | E | B | -1.8400 | |
| 186 | Y | B | 0.0000 | |
| 187 | A | B | 0.0000 | |
| 188 | G | B | -1.3379 | |
| 189 | Y | B | -1.0604 | |
| 190 | A | B | 0.0000 | |
| 191 | D | B | -0.6558 | |
| 192 | S | B | 0.0000 | |
| 193 | V | B | 0.0000 | |
| 195 | F | B | 0.0000 | |
| 196 | C | B | 0.0729 | |
| 197 | L | B | 0.0000 | |
| 198 | S | B | -0.1104 | |
| 200 | G | B | -0.3441 | |
| 201 | L | B | -0.4412 | |
| 202 | C | B | -0.2602 | |
| 203 | A | B | 0.0000 | |
| 204 | P | B | 0.0000 | |
| 205 | V | B | 0.0000 | |
| 206 | G | B | 0.0000 | |
| 207 | S | B | 0.0000 | |
| 208 | V | B | 0.0000 | |
| 209 | V | B | 0.0000 | |
| 210 | V | B | 0.0000 | |
| 211 | G | B | 0.0000 | |
| 212 | D | B | -3.1435 | |
| 213 | R | B | -4.2573 | |
| 214 | D | B | -4.2101 | |
| 215 | F | B | 0.0000 | |
| 216 | I | B | 0.0000 | |
| 217 | E | B | -4.1295 | |
| 218 | R | B | -3.5120 | |
| 219 | A | B | 0.0000 | |
| 220 | R | B | -2.0312 | |
| 221 | K | B | -1.7519 | |
| 222 | A | B | -0.9885 | |
| 223 | R | B | 0.0000 | |
| 224 | K | B | 0.0000 | |
| 226 | L | B | 0.1575 | |
| 227 | G | B | -0.0935 | |
| 228 | G | B | -0.2599 | |
| 229 | G | B | -0.2463 | |
| 231 | R | B | -0.4908 | |
| 232 | Q | B | 0.0000 | |
| 233 | A | B | -0.1690 | |
| 234 | G | B | 0.0000 | |
| 235 | V | B | -0.1958 | |
| 236 | L | B | 0.0000 | |
| 237 | A | B | 0.0000 | |
| 238 | A | B | 0.0000 | |
| 239 | A | B | -0.2017 | |
| 240 | G | B | 0.0000 | |
| 241 | I | B | 0.1236 | |
| 242 | I | B | -0.2847 | |
| 243 | A | B | 0.0000 | |
| 244 | L | B | 0.0000 | |
| 245 | T | B | -0.8078 | |
| 246 | K | B | -1.9023 | |
| 248 | V | B | -1.3474 | |
| 249 | D | B | -2.8448 | |
| 250 | R | B | -2.6990 | |
| 251 | L | B | 0.0000 | |
| 252 | K | B | -3.5815 | |
| 253 | E | B | -3.9711 | |
| 254 | D | B | 0.0000 | |
| 255 | H | B | 0.0000 | |
| 256 | E | B | -3.4312 | |
| 257 | N | B | -2.3690 | |
| 258 | A | B | 0.0000 | |
| 259 | R | B | -2.1817 | |
| 260 | F | B | -1.0093 | |
| 261 | L | B | 0.0000 | |
| 262 | A | B | 0.0000 | |
| 263 | L | B | -1.0949 | |
| 264 | K | B | -1.8707 | |
| 265 | L | B | 0.0000 | |
| 266 | K | B | -2.3386 | |
| 267 | E | B | -2.6507 | |
| 268 | I | B | -2.0647 | |
| 269 | G | B | -1.6644 | |
| 270 | Y | B | 0.0000 | |
| 271 | S | B | -1.4079 | |
| 272 | V | B | 0.0000 | |
| 273 | N | B | -1.6910 | |
| 274 | P | B | 0.0000 | |
| 275 | E | B | -2.6388 | |
| 276 | D | B | -2.3843 | |
| 277 | V | B | 0.0000 | |
| 278 | K | B | -2.0622 | |
| 279 | T | B | 0.0000 | |
| 280 | N | B | -1.4010 | |
| 282 | V | B | 0.0000 | |
| 283 | I | B | -0.2736 | |
| 284 | L | B | 0.0000 | |
| 285 | R | B | -1.7776 | |
| 286 | T | B | 0.0000 | |
| 287 | D | B | -3.0396 | |
| 288 | N | B | -2.2190 | |
| 289 | L | B | 0.0000 | |
| 290 | K | B | -2.4561 | |
| 291 | V | B | -1.8160 | |
| 292 | N | B | -2.8337 | |
| 293 | A | B | 0.0000 | |
| 294 | H | B | -2.1418 | |
| 295 | G | B | -1.8484 | |
| 296 | F | B | 0.0000 | |
| 297 | I | B | -1.5076 | |
| 298 | E | B | -2.2578 | |
| 299 | A | B | -1.5578 | |
| 300 | L | B | 0.0000 | |
| 301 | R | B | -2.5148 | |
| 302 | N | B | -2.3992 | |
| 303 | S | B | -1.6218 | |
| 304 | G | B | -1.4604 | |
| 305 | V | B | 0.0000 | |
| 306 | L | B | -0.4801 | |
| 307 | A | B | 0.0000 | |
| 308 | N | B | -0.5442 | |
| 309 | A | B | -1.1196 | |
| 310 | V | B | -0.5579 | |
| 311 | S | B | -1.6012 | |
| 312 | D | B | -2.7488 | |
| 313 | T | B | -2.3336 | |
| 314 | E | B | -1.7958 | |
| 315 | I | B | 0.0000 | |
| 316 | R | B | -0.3982 | |
| 317 | L | B | 0.0000 | |
| 318 | V | B | 0.0000 | |
| 319 | T | B | 0.0000 | |
| 320 | H | B | 0.0000 | |
| 321 | K | B | -1.4784 | |
| 322 | D | B | -1.5761 | |
| 323 | V | B | 0.0000 | |
| 324 | S | B | -1.9750 | |
| 325 | R | B | -2.6428 | |
| 326 | N | B | -2.8972 | |
| 327 | D | B | -2.7291 | |
| 328 | I | B | 0.0000 | |
| 329 | E | B | -3.5770 | |
| 330 | E | B | -3.5734 | |
| 331 | A | B | 0.0000 | |
| 332 | L | B | 0.0000 | |
| 333 | N | B | -3.1830 | |
| 334 | I | B | 0.0000 | |
| 335 | F | B | 0.0000 | |
| 336 | E | B | -3.5418 | |
| 337 | K | B | -3.5935 | |
| 338 | L | B | 0.0000 | |
| 339 | F | B | -2.6553 | |
| 340 | R | B | -3.4369 | |
| 341 | K | B | -3.3179 | |
| 342 | F | B | -2.0272 | |
| 343 | S | B | -1.8812 | |
| 2 | I | C | -0.4099 | |
| 3 | D | C | -0.4077 | |
| 4 | L | C | 0.0000 | |
| 5 | R | C | 0.0000 | |
| 6 | S | C | 0.0000 | |
| 7 | D | C | 0.0000 | |
| 8 | T | C | -0.1053 | |
| 9 | V | C | -0.4985 | |
| 10 | T | C | 0.0000 | |
| 11 | K | C | -1.7606 | |
| 12 | P | C | -1.5266 | |
| 13 | T | C | -2.1168 | |
| 14 | E | C | -3.3683 | |
| 15 | E | C | -2.9303 | |
| 17 | R | C | -3.0750 | |
| 18 | K | C | -3.5898 | |
| 19 | A | C | -2.0530 | |
| 21 | A | C | -2.5843 | |
| 22 | Q | C | -2.5977 | |
| 23 | A | C | 0.0000 | |
| 24 | E | C | -2.1770 | |
| 25 | V | C | 0.0000 | |
| 26 | G | C | 0.0000 | |
| 27 | D | C | 0.0000 | |
| 28 | D | C | 0.0000 | |
| 29 | V | C | 0.0682 | |
| 30 | Y | C | 0.1942 | |
| 31 | G | C | -0.7269 | |
| 32 | E | C | -1.2553 | |
| 33 | D | C | 0.0000 | |
| 34 | P | C | -1.4930 | |
| 35 | T | C | 0.0000 | |
| 36 | I | C | 0.0000 | |
| 37 | N | C | -1.9842 | |
| 38 | E | C | -1.5974 | |
| 39 | L | C | 0.0000 | |
| 40 | E | C | -1.6555 | |
| 41 | R | C | -2.6546 | |
| 42 | L | C | -1.5375 | |
| 43 | A | C | 0.0000 | |
| 44 | A | C | 0.0000 | |
| 45 | E | C | -2.8313 | |
| 46 | T | C | -1.6366 | |
| 47 | F | C | 0.0000 | |
| 48 | G | C | -2.1304 | |
| 49 | K | C | -2.6086 | |
| 50 | E | C | -3.0677 | |
| 51 | A | C | -2.7373 | |
| 52 | A | C | 0.0000 | |
| 53 | L | C | 0.0000 | |
| 54 | F | C | 0.0000 | |
| 55 | V | C | 0.0000 | |
| 56 | P | C | -0.2152 | |
| 57 | S | C | -0.2047 | |
| 58 | G | C | -0.1595 | |
| 59 | T | C | -0.0376 | |
| 61 | G | C | -0.1252 | |
| 62 | N | C | 0.0000 | |
| 63 | Q | C | 0.0000 | |
| 64 | V | C | 0.0000 | |
| 65 | S | C | 0.0000 | |
| 66 | I | C | 0.0000 | |
| 68 | A | C | -1.2674 | |
| 69 | H | C | 0.0000 | |
| 70 | T | C | -0.9194 | |
| 71 | Q | C | -1.7713 | |
| 72 | R | C | -1.3008 | |
| 73 | G | C | -0.6183 | |
| 74 | D | C | 0.0000 | |
| 75 | E | C | 0.0000 | |
| 76 | V | C | 0.0000 | |
| 77 | I | C | 0.0000 | |
| 78 | L | C | 0.0000 | |
| 79 | E | C | -0.8448 | |
| 80 | A | C | -0.7266 | |
| 81 | D | C | -0.9813 | |
| 82 | S | C | 0.0000 | |
| 83 | H | C | -0.2185 | |
| 84 | I | C | 0.0961 | |
| 85 | F | C | 0.0000 | |
| 86 | W | C | 0.2093 | |
| 87 | Y | C | 0.2420 | |
| 88 | E | C | 0.0000 | |
| 89 | V | C | 0.0355 | |
| 90 | G | C | -0.0730 | |
| 91 | A | C | 0.1513 | |
| 93 | A | C | 0.0013 | |
| 94 | V | C | 0.2452 | |
| 95 | L | C | 0.0000 | |
| 96 | S | C | 0.0000 | |
| 97 | G | C | -0.2574 | |
| 98 | V | C | 0.0000 | |
| 100 | P | C | -0.1236 | |
| 101 | H | C | -0.1011 | |
| 102 | P | C | -0.3632 | |
| 103 | V | C | 0.0000 | |
| 104 | P | C | -1.3199 | |
| 105 | G | C | -1.9071 | |
| 106 | K | C | -2.4568 | |
| 107 | N | C | -2.0102 | |
| 108 | G | C | 0.0000 | |
| 109 | A | C | -1.4623 | |
| 111 | D | C | -2.6580 | |
| 112 | P | C | -2.7971 | |
| 113 | D | C | -3.5504 | |
| 114 | D | C | -3.2087 | |
| 115 | V | C | 0.0000 | |
| 116 | R | C | -2.6237 | |
| 117 | K | C | -2.8704 | |
| 118 | A | C | 0.0000 | |
| 119 | I | C | -1.1717 | |
| 120 | R | C | 0.0000 | |
| 121 | P | C | -1.6002 | |
| 122 | R | C | -2.4028 | |
| 123 | N | C | -1.7178 | |
| 124 | I | C | -1.1494 | |
| 125 | H | C | -0.4366 | |
| 126 | F | C | -0.5177 | |
| 127 | P | C | 0.0000 | |
| 128 | R | C | -1.4468 | |
| 129 | T | C | 0.0000 | |
| 130 | S | C | -0.6559 | |
| 131 | L | C | 0.0000 | |
| 132 | I | C | 0.0000 | |
| 133 | A | C | 0.0000 | |
| 134 | I | C | 0.0000 | |
| 135 | E | C | 0.0000 | |
| 136 | N | C | 0.0000 | |
| 137 | T | C | 0.0000 | |
| 138 | H | C | 0.0000 | |
| 139 | N | C | -0.7054 | |
| 140 | R | C | -0.7221 | |
| 141 | S | C | -1.0331 | |
| 142 | G | C | -0.7177 | |
| 143 | G | C | -0.7983 | |
| 144 | R | C | -1.1274 | |
| 145 | V | C | -0.3511 | |
| 146 | V | C | 0.0000 | |
| 147 | P | C | -0.7672 | |
| 148 | L | C | -1.3444 | |
| 149 | E | C | -2.7622 | |
| 150 | N | C | -2.2235 | |
| 151 | I | C | 0.0000 | |
| 152 | K | C | -2.9645 | |
| 153 | E | C | -3.3601 | |
| 154 | I | C | 0.0000 | |
| 155 | C | C | 0.0000 | |
| 156 | T | C | -2.1197 | |
| 157 | I | C | 0.0000 | |
| 158 | A | C | 0.0000 | |
| 159 | K | C | -3.0950 | |
| 160 | E | C | -2.9792 | |
| 161 | H | C | -2.1326 | |
| 162 | G | C | -1.8999 | |
| 163 | I | C | 0.0000 | |
| 164 | N | C | -0.9742 | |
| 165 | V | C | 0.0000 | |
| 166 | H | C | 0.0000 | |
| 167 | I | C | 0.0000 | |
| 168 | D | C | 0.0000 | |
| 169 | G | C | 0.0000 | |
| 170 | A | C | -0.1580 | |
| 171 | R | C | -0.2368 | |
| 172 | I | C | 0.0000 | |
| 173 | F | C | 0.0000 | |
| 174 | N | C | 0.0000 | |
| 175 | A | C | 0.0000 | |
| 176 | S | C | -0.2355 | |
| 177 | I | C | -0.7733 | |
| 178 | A | C | -0.6853 | |
| 179 | S | C | -0.3366 | |
| 180 | G | C | -0.3779 | |
| 181 | V | C | -0.4615 | |
| 182 | P | C | -0.9572 | |
| 183 | V | C | 0.0000 | |
| 184 | K | C | -2.3474 | |
| 185 | E | C | -1.7807 | |
| 186 | Y | C | 0.0000 | |
| 187 | A | C | 0.0000 | |
| 188 | G | C | -1.4367 | |
| 189 | Y | C | -1.2532 | |
| 190 | A | C | 0.0000 | |
| 191 | D | C | -1.0807 | |
| 192 | S | C | 0.0000 | |
| 193 | V | C | 0.0000 | |
| 195 | F | C | 0.0000 | |
| 196 | C | C | 0.0514 | |
| 197 | L | C | 0.0000 | |
| 198 | S | C | 0.0000 | |
| 200 | G | C | -0.2111 | |
| 201 | L | C | -0.4455 | |
| 202 | C | C | -0.2855 | |
| 203 | A | C | 0.0000 | |
| 204 | P | C | 0.0000 | |
| 205 | V | C | 0.0000 | |
| 206 | G | C | 0.0000 | |
| 207 | S | C | 0.0000 | |
| 208 | V | C | 0.0000 | |
| 209 | V | C | 0.0000 | |
| 210 | V | C | 0.0000 | |
| 211 | G | C | 0.0000 | |
| 212 | D | C | -3.2163 | |
| 213 | R | C | -4.2385 | |
| 214 | D | C | -4.1921 | |
| 215 | F | C | 0.0000 | |
| 216 | I | C | 0.0000 | |
| 217 | E | C | -4.0830 | |
| 218 | R | C | -3.4053 | |
| 219 | A | C | 0.0000 | |
| 220 | R | C | -1.9513 | |
| 221 | K | C | -1.6623 | |
| 222 | A | C | -0.9334 | |
| 223 | R | C | 0.0000 | |
| 224 | K | C | 0.0000 | |
| 226 | L | C | 0.1782 | |
| 227 | G | C | -0.0442 | |
| 228 | G | C | -0.2340 | |
| 229 | G | C | -0.1849 | |
| 231 | R | C | -0.4360 | |
| 232 | Q | C | 0.0000 | |
| 233 | A | C | -0.1530 | |
| 234 | G | C | 0.0000 | |
| 235 | V | C | -0.1827 | |
| 236 | L | C | 0.0000 | |
| 237 | A | C | 0.0000 | |
| 238 | A | C | 0.0000 | |
| 239 | A | C | -0.2167 | |
| 240 | G | C | 0.0000 | |
| 241 | I | C | 0.1123 | |
| 242 | I | C | -0.2959 | |
| 243 | A | C | 0.0000 | |
| 244 | L | C | 0.0000 | |
| 245 | T | C | -0.7980 | |
| 246 | K | C | -1.8783 | |
| 248 | V | C | -1.2832 | |
| 249 | D | C | -2.7661 | |
| 250 | R | C | -2.5846 | |
| 251 | L | C | 0.0000 | |
| 252 | K | C | -3.6455 | |
| 253 | E | C | -3.9471 | |
| 254 | D | C | 0.0000 | |
| 255 | H | C | 0.0000 | |
| 256 | E | C | -3.7085 | |
| 257 | N | C | 0.0000 | |
| 258 | A | C | 0.0000 | |
| 259 | R | C | -3.2030 | |
| 260 | F | C | -1.4520 | |
| 261 | L | C | 0.0000 | |
| 262 | A | C | 0.0000 | |
| 263 | L | C | -1.5263 | |
| 264 | K | C | -2.1885 | |
| 265 | L | C | 0.0000 | |
| 266 | K | C | -2.3288 | |
| 267 | E | C | -2.6687 | |
| 268 | I | C | -1.9766 | |
| 269 | G | C | -1.7569 | |
| 270 | Y | C | 0.0000 | |
| 271 | S | C | -1.4393 | |
| 272 | V | C | 0.0000 | |
| 273 | N | C | -1.7420 | |
| 274 | P | C | 0.0000 | |
| 275 | E | C | -2.8070 | |
| 276 | D | C | -2.4248 | |
| 277 | V | C | -2.3044 | |
| 278 | K | C | -2.9214 | |
| 279 | T | C | 0.0000 | |
| 280 | N | C | 0.0000 | |
| 282 | V | C | 0.0000 | |
| 283 | I | C | -0.2336 | |
| 284 | L | C | 0.0000 | |
| 285 | R | C | -1.7735 | |
| 286 | T | C | 0.0000 | |
| 287 | D | C | -3.1406 | |
| 288 | N | C | -2.6645 | |
| 289 | L | C | -2.1676 | |
| 290 | K | C | -2.3809 | |
| 291 | V | C | -1.5221 | |
| 292 | N | C | -2.2843 | |
| 293 | A | C | 0.0000 | |
| 294 | H | C | -1.7081 | |
| 295 | G | C | -1.5314 | |
| 296 | F | C | 0.0000 | |
| 297 | I | C | -1.7687 | |
| 298 | E | C | -2.9594 | |
| 299 | A | C | -2.0855 | |
| 300 | L | C | 0.0000 | |
| 301 | R | C | -3.0759 | |
| 302 | N | C | -2.6866 | |
| 303 | S | C | -1.6371 | |
| 304 | G | C | -1.5126 | |
| 305 | V | C | 0.0000 | |
| 306 | L | C | -0.8191 | |
| 307 | A | C | 0.0000 | |
| 308 | N | C | -0.7026 | |
| 309 | A | C | -0.6920 | |
| 310 | V | C | -0.2648 | |
| 311 | S | C | -1.1377 | |
| 312 | D | C | -2.0259 | |
| 313 | T | C | -1.8279 | |
| 314 | E | C | -1.3230 | |
| 315 | I | C | 0.0000 | |
| 316 | R | C | -0.3610 | |
| 317 | L | C | 0.0000 | |
| 318 | V | C | 0.0000 | |
| 319 | T | C | 0.0000 | |
| 320 | H | C | 0.0000 | |
| 321 | K | C | -1.5132 | |
| 322 | D | C | -1.6160 | |
| 323 | V | C | 0.0000 | |
| 324 | S | C | -1.9694 | |
| 325 | R | C | -2.5676 | |
| 326 | N | C | -2.7878 | |
| 327 | D | C | -2.5943 | |
| 328 | I | C | 0.0000 | |
| 329 | E | C | -3.2536 | |
| 330 | E | C | -3.4793 | |
| 331 | A | C | 0.0000 | |
| 332 | L | C | 0.0000 | |
| 333 | N | C | -2.8644 | |
| 334 | I | C | -1.8132 | |
| 335 | F | C | 0.0000 | |
| 336 | E | C | -3.0452 | |
| 337 | K | C | -2.7464 | |
| 338 | L | C | 0.0000 | |
| 339 | F | C | -2.1458 | |
| 340 | R | C | -3.0887 | |
| 341 | K | C | -2.9504 | |
| 342 | F | C | -1.9729 | |
| 343 | S | C | -1.8461 | |
| 2 | I | D | -0.4739 | |
| 3 | D | D | -0.5558 | |
| 4 | L | D | 0.0000 | |
| 5 | R | D | -0.2485 | |
| 6 | S | D | 0.0000 | |
| 7 | D | D | 0.0000 | |
| 8 | T | D | -0.1409 | |
| 9 | V | D | -0.5764 | |
| 10 | T | D | 0.0000 | |
| 11 | K | D | -1.8121 | |
| 12 | P | D | -1.5933 | |
| 13 | T | D | -2.0646 | |
| 14 | E | D | -3.4469 | |
| 15 | E | D | -3.0891 | |
| 17 | R | D | -3.1334 | |
| 18 | K | D | -3.6909 | |
| 19 | A | D | -2.1095 | |
| 21 | A | D | -2.4410 | |
| 22 | Q | D | -2.6736 | |
| 23 | A | D | 0.0000 | |
| 24 | E | D | -2.2030 | |
| 25 | V | D | 0.0000 | |
| 26 | G | D | -1.1437 | |
| 27 | D | D | 0.0000 | |
| 28 | D | D | 0.0000 | |
| 29 | V | D | 0.0304 | |
| 30 | Y | D | -0.0207 | |
| 31 | G | D | -0.8457 | |
| 32 | E | D | -1.4208 | |
| 33 | D | D | 0.0000 | |
| 34 | P | D | -1.5302 | |
| 35 | T | D | 0.0000 | |
| 36 | I | D | 0.0000 | |
| 37 | N | D | -2.0311 | |
| 38 | E | D | -1.6814 | |
| 39 | L | D | 0.0000 | |
| 40 | E | D | -1.8440 | |
| 41 | R | D | -2.8044 | |
| 42 | L | D | -1.5775 | |
| 43 | A | D | 0.0000 | |
| 44 | A | D | 0.0000 | |
| 45 | E | D | -2.8814 | |
| 46 | T | D | -1.5786 | |
| 47 | F | D | 0.0000 | |
| 48 | G | D | -2.2297 | |
| 49 | K | D | -2.7146 | |
| 50 | E | D | -3.3018 | |
| 51 | A | D | -2.8533 | |
| 52 | A | D | 0.0000 | |
| 53 | L | D | 0.0000 | |
| 54 | F | D | 0.0000 | |
| 55 | V | D | 0.0000 | |
| 56 | P | D | -0.1946 | |
| 57 | S | D | -0.1666 | |
| 58 | G | D | -0.0923 | |
| 59 | T | D | 0.0000 | |
| 61 | G | D | -0.0961 | |
| 62 | N | D | 0.0000 | |
| 63 | Q | D | 0.0000 | |
| 64 | V | D | 0.0000 | |
| 65 | S | D | 0.0000 | |
| 66 | I | D | 0.0000 | |
| 68 | A | D | -1.2401 | |
| 69 | H | D | 0.0000 | |
| 70 | T | D | -0.8707 | |
| 71 | Q | D | -1.5348 | |
| 72 | R | D | -1.2481 | |
| 73 | G | D | -0.6316 | |
| 74 | D | D | 0.0000 | |
| 75 | E | D | 0.0000 | |
| 76 | V | D | 0.0000 | |
| 77 | I | D | 0.0000 | |
| 78 | L | D | 0.0000 | |
| 79 | E | D | -0.9116 | |
| 80 | A | D | -0.5726 | |
| 81 | D | D | -1.0265 | |
| 82 | S | D | 0.0000 | |
| 83 | H | D | -0.2037 | |
| 84 | I | D | 0.1904 | |
| 85 | F | D | 0.2465 | |
| 86 | W | D | 0.2493 | |
| 87 | Y | D | 0.2802 | |
| 88 | E | D | 0.0000 | |
| 89 | V | D | 0.1161 | |
| 90 | G | D | 0.0148 | |
| 91 | A | D | 0.2154 | |
| 93 | A | D | 0.0527 | |
| 94 | V | D | 0.2872 | |
| 95 | L | D | 0.0000 | |
| 96 | S | D | 0.0000 | |
| 97 | G | D | -0.1661 | |
| 98 | V | D | 0.0000 | |
| 100 | P | D | -0.0244 | |
| 101 | H | D | 0.0000 | |
| 102 | P | D | -0.2849 | |
| 103 | V | D | 0.0000 | |
| 104 | P | D | -1.3291 | |
| 105 | G | D | -1.9336 | |
| 106 | K | D | -2.4883 | |
| 107 | N | D | -2.1392 | |
| 108 | G | D | -1.5094 | |
| 109 | A | D | -1.3227 | |
| 111 | D | D | -2.7629 | |
| 112 | P | D | -2.7030 | |
| 113 | D | D | -3.4280 | |
| 114 | D | D | -3.2753 | |
| 115 | V | D | 0.0000 | |
| 116 | R | D | -3.3617 | |
| 117 | K | D | -3.3064 | |
| 118 | A | D | 0.0000 | |
| 119 | I | D | -1.5684 | |
| 120 | R | D | -1.6041 | |
| 121 | P | D | -1.8102 | |
| 122 | R | D | -2.5945 | |
| 123 | N | D | -1.8998 | |
| 124 | I | D | -1.1566 | |
| 125 | H | D | -0.5595 | |
| 126 | F | D | -0.7714 | |
| 127 | P | D | 0.0000 | |
| 128 | R | D | -2.0241 | |
| 129 | T | D | 0.0000 | |
| 130 | S | D | 0.0000 | |
| 131 | L | D | 0.0000 | |
| 132 | I | D | 0.0000 | |
| 133 | A | D | 0.0000 | |
| 134 | I | D | 0.0000 | |
| 135 | E | D | 0.0000 | |
| 136 | N | D | 0.0000 | |
| 137 | T | D | 0.0000 | |
| 138 | H | D | 0.0000 | |
| 139 | N | D | -0.7767 | |
| 140 | R | D | -0.8496 | |
| 141 | S | D | -1.1445 | |
| 142 | G | D | -0.8006 | |
| 143 | G | D | -0.8449 | |
| 144 | R | D | -1.1831 | |
| 145 | V | D | -0.4766 | |
| 146 | V | D | 0.0000 | |
| 147 | P | D | -0.7516 | |
| 148 | L | D | -1.4081 | |
| 149 | E | D | -2.6580 | |
| 150 | N | D | -2.1125 | |
| 151 | I | D | 0.0000 | |
| 152 | K | D | -2.7536 | |
| 153 | E | D | -2.8116 | |
| 154 | I | D | 0.0000 | |
| 155 | C | D | 0.0000 | |
| 156 | T | D | -1.8979 | |
| 157 | I | D | -2.1987 | |
| 158 | A | D | 0.0000 | |
| 159 | K | D | -2.9244 | |
| 160 | E | D | -2.9932 | |
| 161 | H | D | -2.3678 | |
| 162 | G | D | -1.9643 | |
| 163 | I | D | 0.0000 | |
| 164 | N | D | -1.0154 | |
| 165 | V | D | 0.0000 | |
| 166 | H | D | 0.0000 | |
| 167 | I | D | 0.0000 | |
| 168 | D | D | 0.0000 | |
| 169 | G | D | 0.0000 | |
| 170 | A | D | -0.1512 | |
| 171 | R | D | -0.2576 | |
| 172 | I | D | 0.0000 | |
| 173 | F | D | 0.0000 | |
| 174 | N | D | 0.0000 | |
| 175 | A | D | 0.0000 | |
| 176 | S | D | -0.2414 | |
| 177 | I | D | -0.8098 | |
| 178 | A | D | -0.6856 | |
| 179 | S | D | -0.3402 | |
| 180 | G | D | -0.3488 | |
| 181 | V | D | -0.4853 | |
| 182 | P | D | -0.9012 | |
| 183 | V | D | 0.0000 | |
| 184 | K | D | -2.3357 | |
| 185 | E | D | -2.1417 | |
| 186 | Y | D | 0.0000 | |
| 187 | A | D | 0.0000 | |
| 188 | G | D | -1.5451 | |
| 189 | Y | D | -1.4209 | |
| 190 | A | D | 0.0000 | |
| 191 | D | D | -1.0380 | |
| 192 | S | D | 0.0000 | |
| 193 | V | D | 0.0000 | |
| 195 | F | D | 0.0000 | |
| 196 | C | D | 0.0903 | |
| 197 | L | D | 0.0000 | |
| 198 | S | D | -0.1257 | |
| 200 | G | D | -0.2361 | |
| 201 | L | D | -0.4402 | |
| 202 | C | D | -0.3065 | |
| 203 | A | D | 0.0000 | |
| 204 | P | D | 0.0000 | |
| 205 | V | D | 0.0000 | |
| 206 | G | D | 0.0000 | |
| 207 | S | D | 0.0000 | |
| 208 | V | D | 0.0000 | |
| 209 | V | D | 0.0000 | |
| 210 | V | D | 0.0000 | |
| 211 | G | D | 0.0000 | |
| 212 | D | D | -3.2989 | |
| 213 | R | D | -4.3473 | |
| 214 | D | D | -4.2791 | |
| 215 | F | D | 0.0000 | |
| 216 | I | D | 0.0000 | |
| 217 | E | D | -4.2122 | |
| 218 | R | D | -3.7153 | |
| 219 | A | D | 0.0000 | |
| 220 | R | D | -2.0701 | |
| 221 | K | D | -1.7662 | |
| 222 | A | D | -0.9916 | |
| 223 | R | D | 0.0000 | |
| 224 | K | D | 0.0000 | |
| 226 | L | D | 0.1911 | |
| 227 | G | D | -0.0396 | |
| 228 | G | D | -0.2312 | |
| 229 | G | D | -0.2074 | |
| 231 | R | D | -0.5033 | |
| 232 | Q | D | 0.0000 | |
| 233 | A | D | -0.1844 | |
| 234 | G | D | 0.0000 | |
| 235 | V | D | -0.2840 | |
| 236 | L | D | 0.0000 | |
| 237 | A | D | 0.0000 | |
| 238 | A | D | 0.0000 | |
| 239 | A | D | -0.2417 | |
| 240 | G | D | 0.0000 | |
| 241 | I | D | 0.1476 | |
| 242 | I | D | -0.2606 | |
| 243 | A | D | 0.0000 | |
| 244 | L | D | 0.0000 | |
| 245 | T | D | -0.7858 | |
| 246 | K | D | -1.8889 | |
| 248 | V | D | -1.3275 | |
| 249 | D | D | -2.8211 | |
| 250 | R | D | -2.6449 | |
| 251 | L | D | 0.0000 | |
| 252 | K | D | -3.6280 | |
| 253 | E | D | -3.9163 | |
| 254 | D | D | 0.0000 | |
| 255 | H | D | 0.0000 | |
| 256 | E | D | -3.4658 | |
| 257 | N | D | 0.0000 | |
| 258 | A | D | 0.0000 | |
| 259 | R | D | -3.0286 | |
| 260 | F | D | -1.2264 | |
| 261 | L | D | 0.0000 | |
| 262 | A | D | 0.0000 | |
| 263 | L | D | -1.3757 | |
| 264 | K | D | -2.0258 | |
| 265 | L | D | 0.0000 | |
| 266 | K | D | -2.3528 | |
| 267 | E | D | -2.6584 | |
| 268 | I | D | -2.0315 | |
| 269 | G | D | -1.8022 | |
| 270 | Y | D | 0.0000 | |
| 271 | S | D | -1.5201 | |
| 272 | V | D | 0.0000 | |
| 273 | N | D | -1.7748 | |
| 274 | P | D | -2.1945 | |
| 275 | E | D | -2.8453 | |
| 276 | D | D | -2.6058 | |
| 277 | V | D | -2.2912 | |
| 278 | K | D | -2.8442 | |
| 279 | T | D | 0.0000 | |
| 280 | N | D | 0.0000 | |
| 282 | V | D | 0.0000 | |
| 283 | I | D | -0.3067 | |
| 284 | L | D | 0.0000 | |
| 285 | R | D | -1.9777 | |
| 286 | T | D | 0.0000 | |
| 287 | D | D | -3.2213 | |
| 288 | N | D | -2.6419 | |
| 289 | L | D | -2.3285 | |
| 290 | K | D | -2.3631 | |
| 291 | V | D | -1.5865 | |
| 292 | N | D | -2.3564 | |
| 293 | A | D | 0.0000 | |
| 294 | H | D | -1.9193 | |
| 295 | G | D | -1.6559 | |
| 296 | F | D | 0.0000 | |
| 297 | I | D | -1.3903 | |
| 298 | E | D | -2.1622 | |
| 299 | A | D | -1.5613 | |
| 300 | L | D | 0.0000 | |
| 301 | R | D | -2.7341 | |
| 302 | N | D | -2.4736 | |
| 303 | S | D | -1.4031 | |
| 304 | G | D | -1.4821 | |
| 305 | V | D | 0.0000 | |
| 306 | L | D | -0.6475 | |
| 307 | A | D | 0.0000 | |
| 308 | N | D | -0.5845 | |
| 309 | A | D | -1.0885 | |
| 310 | V | D | -0.5637 | |
| 311 | S | D | -1.5852 | |
| 312 | D | D | -2.8327 | |
| 313 | T | D | -2.2838 | |
| 314 | E | D | -1.7812 | |
| 315 | I | D | 0.0000 | |
| 316 | R | D | -0.4719 | |
| 317 | L | D | 0.0000 | |
| 318 | V | D | 0.0000 | |
| 319 | T | D | 0.0000 | |
| 320 | H | D | 0.0000 | |
| 321 | K | D | -1.6442 | |
| 322 | D | D | -1.7750 | |
| 323 | V | D | 0.0000 | |
| 324 | S | D | -1.9322 | |
| 325 | R | D | -2.4675 | |
| 326 | N | D | -2.6356 | |
| 327 | D | D | -2.3887 | |
| 328 | I | D | 0.0000 | |
| 329 | E | D | -2.8165 | |
| 330 | E | D | -3.1654 | |
| 331 | A | D | 0.0000 | |
| 332 | L | D | 0.0000 | |
| 333 | N | D | -2.6756 | |
| 334 | I | D | -1.7916 | |
| 335 | F | D | 0.0000 | |
| 336 | E | D | -2.8060 | |
| 337 | K | D | -2.9708 | |
| 338 | L | D | 0.0000 | |
| 339 | F | D | -2.3140 | |
| 340 | R | D | -3.1067 | |
| 341 | K | D | -2.8755 | |
| 342 | F | D | -1.9310 | |
| 343 | S | D | -1.8825 |
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 | -0.9441 | 1.1672 | View | CSV | PDB |
| 4.5 | -1.0169 | 1.148 | View | CSV | PDB |
| 5.0 | -1.1063 | 1.1329 | View | CSV | PDB |
| 5.5 | -1.1962 | 1.1228 | View | CSV | PDB |
| 6.0 | -1.2694 | 1.1117 | View | CSV | PDB |
| 6.5 | -1.3127 | 1.0948 | View | CSV | PDB |
| 7.0 | -1.3238 | 1.0722 | View | CSV | PDB |
| 7.5 | -1.3116 | 1.0464 | View | CSV | PDB |
| 8.0 | -1.2861 | 1.0204 | View | CSV | PDB |
| 8.5 | -1.2518 | 1.092 | View | CSV | PDB |
| 9.0 | -1.2086 | 1.2271 | 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