| Chain sequence(s) |
A: PICVSLDDFHDYAKATMPKSAYDYYAQGAMDNETRRNNRKAFSKIRIRPRVMRDVSNIDTTAEILGHKISMPIGIAPMAMHKLAHPDGELATAKAAAANDTLMILSTYSTYSMEDVAKAAPDGFRFLQLYVHKDRKVANDLIKRAEAAGYKGLVVTVDRPQLGRRIADAKNKFKRPTEMKMENLKEEKPQKNENRSTFNKGMTGTVDSGLNWEKDIAWLRETTSLPIILKGILTAEDALLAVKYKVDAIIVSNHGGRQLDGAPPSIEALPEITEAVQGRIPVYLDSGIYRGSDVFKALAYGANAVFVGRPTLWALCYDGEKGVNKMLNIIKEEFRLTMALAGCTNIKQITRDYVRR
C: PICVSLDDFHDYAKATMPKSAYDYYAQGAMDNETRRNNRKAFSKIRIRPRVMRDVSNIDTTAEILGHKISMPIGIAPMAMHKLAHPDGELATAKAAAANDTLMILSTYSTYSMEDVAKAAPDGFRFLQLYVHKDRKVANDLIKRAEAAGYKGLVVTVDRPQLGRRIADAKNKFKRPTEMKMENLKEEKPQKNENRSTFNKGMTGTVDSGLNWEKDIAWLRETTSLPIILKGILTAEDALLAVKYKVDAIIVSNHGGRQLDGAPPSIEALPEITEAVQGRIPVYLDSGIYRGSDVFKALAYGANAVFVGRPTLWALCYDGEKGVNKMLNIIKEEFRLTMALAGCTNIKQITRDYVRR B: PICVSLDDFHDYAKATMPKSAYDYYAQGAMDNETRRNNRKAFSKIRIRPRVMRDVSNIDTTAEILGHKISMPIGIAPMAMHKLAHPDGELATAKAAAANDTLMILSTYSTYSMEDVAKAAPDGFRFLQLYVHKDRKVANDLIKRAEAAGYKGLVVTVDRPQLGRRIADAKNKFKRPTEMKMENLKEEKPQKNENRSTFNKGMTGTVDSGLNWEKDIAWLRETTSLPIILKGILTAEDALLAVKYKVDAIIVSNHGGRQLDGAPPSIEALPEITEAVQGRIPVYLDSGIYRGSDVFKALAYGANAVFVGRPTLWALCYDGEKGVNKMLNIIKEEFRLTMALAGCTNIKQITRDYVRR D: PICVSLDDFHDYAKATMPKSAYDYYAQGAMDNETRRNNRKAFSKIRIRPRVMRDVSNIDTTAEILGHKISMPIGIAPMAMHKLAHPDGELATAKAAAANDTLMILSTYSTYSMEDVAKAAPDGFRFLQLYVHKDRKVANDLIKRAEAAGYKGLVVTVDRPQLGRRIADAKNKFKRPTEMKMENLKEEKPQKNENRSTFNKGMTGTVDSGLNWEKDIAWLRETTSLPIILKGILTAEDALLAVKYKVDAIIVSNHGGRQLDGAPPSIEALPEITEAVQGRIPVYLDSGIYRGSDVFKALAYGANAVFVGRPTLWALCYDGEKGVNKMLNIIKEEFRLTMALAGCTNIKQITRDYVRR 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] (00:00:01)
[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. (00:00:07)
[INFO] FoldX: Starting FoldX energy minimization (00:00:07)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:43:57)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/2564908ad54dfb3/tmp/folded.pdb (00:43:57)
[INFO] Main: Simulation completed successfully. (00:57:35)
|
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 |
|---|---|---|---|---|
| 6 | P | A | 0.4153 | |
| 7 | I | A | 1.0223 | |
| 8 | C | A | 0.0000 | |
| 9 | V | A | 0.0104 | |
| 10 | S | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | D | A | -1.1191 | |
| 13 | D | A | -0.9724 | |
| 14 | F | A | 0.0000 | |
| 15 | H | A | -1.6496 | |
| 16 | D | A | -2.5181 | |
| 17 | Y | A | -1.1150 | |
| 18 | A | A | 0.0000 | |
| 19 | K | A | -2.4883 | |
| 20 | A | A | -1.3221 | |
| 21 | T | A | -0.8306 | |
| 22 | M | A | -0.9176 | |
| 23 | P | A | -1.3224 | |
| 24 | K | A | -2.1788 | |
| 25 | S | A | -1.6123 | |
| 26 | A | A | 0.0000 | |
| 27 | Y | A | 0.0000 | |
| 28 | D | A | 0.0000 | |
| 29 | Y | A | 0.0000 | |
| 30 | Y | A | 0.0000 | |
| 31 | A | A | 0.0000 | |
| 32 | Q | A | -0.3988 | |
| 33 | G | A | 0.0000 | |
| 34 | A | A | 0.0000 | |
| 35 | M | A | 0.0000 | |
| 36 | D | A | -1.0979 | |
| 37 | N | A | -1.2094 | |
| 38 | E | A | -1.3805 | |
| 39 | T | A | 0.0000 | |
| 40 | R | A | -2.0388 | |
| 41 | R | A | -2.6549 | |
| 42 | N | A | -2.1944 | |
| 43 | N | A | 0.0000 | |
| 44 | R | A | -2.5778 | |
| 45 | K | A | -2.9906 | |
| 46 | A | A | 0.0000 | |
| 47 | F | A | 0.0000 | |
| 48 | S | A | -1.8448 | |
| 49 | K | A | -2.6616 | |
| 50 | I | A | 0.0000 | |
| 51 | R | A | -1.5526 | |
| 52 | I | A | 0.0000 | |
| 53 | R | A | 0.0000 | |
| 54 | P | A | 0.0000 | |
| 55 | R | A | -1.0433 | |
| 56 | V | A | 0.0000 | |
| 57 | M | A | 0.0000 | |
| 58 | R | A | -1.4915 | |
| 59 | D | A | -1.3826 | |
| 60 | V | A | 0.0000 | |
| 61 | S | A | -1.1862 | |
| 62 | N | A | -1.6779 | |
| 63 | I | A | -1.1905 | |
| 64 | D | A | -1.7574 | |
| 65 | T | A | -1.1364 | |
| 66 | T | A | -1.4597 | |
| 67 | A | A | 0.0000 | |
| 68 | E | A | -2.8561 | |
| 69 | I | A | 0.0000 | |
| 70 | L | A | -1.0622 | |
| 71 | G | A | -1.4878 | |
| 72 | H | A | -1.8012 | |
| 73 | K | A | -2.8607 | |
| 74 | I | A | 0.0000 | |
| 75 | S | A | -1.5332 | |
| 76 | M | A | 0.0000 | |
| 77 | P | A | 0.0000 | |
| 78 | I | A | 0.0000 | |
| 79 | G | A | 0.0000 | |
| 80 | I | A | 0.0000 | |
| 81 | A | A | 0.0000 | |
| 82 | P | A | -0.0084 | |
| 83 | M | A | 0.0565 | |
| 84 | A | A | 0.0122 | |
| 85 | M | A | 0.0000 | |
| 86 | H | A | 0.0000 | |
| 87 | K | A | -1.2592 | |
| 88 | L | A | 0.0000 | |
| 89 | A | A | 0.0000 | |
| 90 | H | A | -1.2316 | |
| 91 | P | A | -1.2486 | |
| 92 | D | A | -1.8919 | |
| 93 | G | A | 0.0000 | |
| 94 | E | A | 0.0000 | |
| 95 | L | A | -0.9421 | |
| 96 | A | A | 0.0000 | |
| 97 | T | A | 0.0000 | |
| 98 | A | A | 0.0000 | |
| 99 | K | A | -1.9688 | |
| 100 | A | A | 0.0000 | |
| 101 | A | A | 0.0000 | |
| 102 | A | A | -1.3472 | |
| 103 | A | A | -1.3399 | |
| 104 | N | A | -1.3590 | |
| 105 | D | A | -2.3121 | |
| 106 | T | A | 0.0000 | |
| 107 | L | A | 0.0000 | |
| 108 | M | A | 0.0000 | |
| 109 | I | A | 0.0000 | |
| 110 | L | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | T | A | 0.0000 | |
| 113 | Y | A | 0.0000 | |
| 114 | S | A | 0.0000 | |
| 115 | T | A | 0.0000 | |
| 116 | Y | A | -0.9187 | |
| 117 | S | A | -1.3409 | |
| 118 | M | A | 0.0000 | |
| 119 | E | A | -2.7224 | |
| 120 | D | A | -1.9943 | |
| 121 | V | A | 0.0000 | |
| 122 | A | A | -1.9758 | |
| 123 | K | A | -2.6916 | |
| 124 | A | A | -1.6207 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | -1.9511 | |
| 127 | D | A | -2.3393 | |
| 128 | G | A | 0.0000 | |
| 129 | F | A | -0.7603 | |
| 130 | R | A | 0.0000 | |
| 131 | F | A | 0.0000 | |
| 132 | L | A | 0.0000 | |
| 133 | Q | A | 0.0000 | |
| 134 | L | A | 0.0000 | |
| 135 | Y | A | 0.0000 | |
| 136 | V | A | 0.0000 | |
| 137 | H | A | 0.0000 | |
| 138 | K | A | -2.2835 | |
| 139 | D | A | -2.3533 | |
| 140 | R | A | -2.2202 | |
| 141 | K | A | -2.5006 | |
| 142 | V | A | -1.5840 | |
| 143 | A | A | 0.0000 | |
| 144 | N | A | -1.8948 | |
| 145 | D | A | -2.0719 | |
| 146 | L | A | 0.0000 | |
| 147 | I | A | 0.0000 | |
| 148 | K | A | -2.8273 | |
| 149 | R | A | -2.7038 | |
| 150 | A | A | 0.0000 | |
| 151 | E | A | -2.3182 | |
| 152 | A | A | -1.6018 | |
| 153 | A | A | -1.8067 | |
| 154 | G | A | -1.2437 | |
| 155 | Y | A | 0.0000 | |
| 156 | K | A | -0.9414 | |
| 157 | G | A | 0.0000 | |
| 158 | L | A | 0.0000 | |
| 159 | V | A | 0.0000 | |
| 160 | V | A | 0.0000 | |
| 161 | T | A | 0.0000 | |
| 162 | V | A | 0.0000 | |
| 163 | D | A | -0.2711 | |
| 164 | R | A | 0.0000 | |
| 165 | P | A | -0.4382 | |
| 166 | Q | A | -0.4270 | |
| 167 | L | A | 0.0000 | |
| 168 | G | A | 0.0000 | |
| 169 | R | A | -0.3993 | |
| 170 | R | A | 0.0000 | |
| 171 | I | A | -0.5808 | |
| 172 | A | A | 0.0000 | |
| 173 | D | A | 0.0000 | |
| 174 | A | A | -2.0469 | |
| 175 | K | A | -1.9164 | |
| 176 | N | A | -2.2607 | |
| 177 | K | A | -3.4903 | |
| 178 | F | A | 0.0000 | |
| 179 | K | A | -2.2421 | |
| 180 | R | A | -1.8785 | |
| 181 | P | A | -1.3557 | |
| 182 | T | A | -1.4455 | |
| 183 | E | A | -2.2933 | |
| 184 | M | A | -1.9953 | |
| 185 | K | A | -2.9628 | |
| 186 | M | A | 0.0000 | |
| 187 | E | A | -1.7325 | |
| 188 | N | A | -1.4710 | |
| 189 | L | A | -2.0203 | |
| 190 | K | A | -3.3082 | |
| 191 | E | A | -4.0776 | |
| 192 | E | A | -4.3586 | |
| 193 | K | A | -4.0457 | |
| 194 | P | A | -2.8958 | |
| 195 | Q | A | -3.8072 | |
| 196 | K | A | -4.4592 | |
| 197 | N | A | -3.9711 | |
| 198 | E | A | -4.5255 | |
| 199 | N | A | -4.0563 | |
| 200 | R | A | -4.3483 | |
| 201 | S | A | 0.0000 | |
| 202 | T | A | -3.1352 | |
| 203 | F | A | 0.0000 | |
| 204 | N | A | -1.3963 | |
| 205 | K | A | -2.3020 | |
| 206 | G | A | 0.0000 | |
| 207 | M | A | 0.0000 | |
| 208 | T | A | -0.5844 | |
| 209 | G | A | -1.0470 | |
| 210 | T | A | 0.0000 | |
| 211 | V | A | 0.0000 | |
| 212 | D | A | -1.2407 | |
| 213 | S | A | -0.9603 | |
| 214 | G | A | -1.2549 | |
| 215 | L | A | 0.0000 | |
| 216 | N | A | -1.7453 | |
| 217 | W | A | 0.0000 | |
| 218 | E | A | -2.6182 | |
| 219 | K | A | -2.6873 | |
| 220 | D | A | 0.0000 | |
| 221 | I | A | 0.0000 | |
| 222 | A | A | -1.6502 | |
| 223 | W | A | -1.0914 | |
| 224 | L | A | 0.0000 | |
| 225 | R | A | -1.4408 | |
| 226 | E | A | -2.0788 | |
| 227 | T | A | -1.1739 | |
| 228 | T | A | 0.0000 | |
| 229 | S | A | -0.6919 | |
| 230 | L | A | -0.4639 | |
| 231 | P | A | -0.6027 | |
| 232 | I | A | 0.0000 | |
| 233 | I | A | 0.0000 | |
| 234 | L | A | 0.0000 | |
| 235 | K | A | 0.0000 | |
| 236 | G | A | 0.0000 | |
| 237 | I | A | 0.0000 | |
| 238 | L | A | 0.0000 | |
| 239 | T | A | 0.0000 | |
| 240 | A | A | -0.8449 | |
| 241 | E | A | -1.0008 | |
| 242 | D | A | 0.0000 | |
| 243 | A | A | 0.0000 | |
| 244 | L | A | -0.5322 | |
| 245 | L | A | -0.5240 | |
| 246 | A | A | 0.0000 | |
| 247 | V | A | -1.3414 | |
| 248 | K | A | -1.6535 | |
| 249 | Y | A | -1.4632 | |
| 250 | K | A | -2.3116 | |
| 251 | V | A | 0.0000 | |
| 252 | D | A | -1.1806 | |
| 253 | A | A | 0.0000 | |
| 254 | I | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | V | A | 0.0000 | |
| 257 | S | A | 0.0000 | |
| 258 | N | A | 0.0000 | |
| 259 | H | A | -0.2416 | |
| 260 | G | A | -0.3219 | |
| 261 | G | A | 0.0000 | |
| 262 | R | A | 0.0000 | |
| 263 | Q | A | 0.0000 | |
| 264 | L | A | 0.0000 | |
| 265 | D | A | 0.0000 | |
| 266 | G | A | 0.0000 | |
| 267 | A | A | 0.0000 | |
| 268 | P | A | 0.0000 | |
| 269 | P | A | 0.0000 | |
| 270 | S | A | 0.0000 | |
| 271 | I | A | 0.0000 | |
| 272 | E | A | -1.3840 | |
| 273 | A | A | 0.0000 | |
| 274 | L | A | 0.0000 | |
| 275 | P | A | -0.9689 | |
| 276 | E | A | -1.2551 | |
| 277 | I | A | 0.0000 | |
| 278 | T | A | -1.6642 | |
| 279 | E | A | -2.4152 | |
| 280 | A | A | -1.6652 | |
| 281 | V | A | 0.0000 | |
| 282 | Q | A | -2.4839 | |
| 283 | G | A | -2.2451 | |
| 284 | R | A | -2.3408 | |
| 285 | I | A | -1.4546 | |
| 286 | P | A | -0.9253 | |
| 287 | V | A | 0.0000 | |
| 288 | Y | A | 0.0000 | |
| 289 | L | A | 0.0000 | |
| 290 | D | A | 0.0000 | |
| 291 | S | A | 0.0000 | |
| 292 | G | A | -1.0314 | |
| 293 | I | A | 0.0000 | |
| 294 | Y | A | -0.1350 | |
| 295 | R | A | 0.0000 | |
| 296 | G | A | 0.0000 | |
| 297 | S | A | -0.1002 | |
| 298 | D | A | 0.0000 | |
| 299 | V | A | 0.0000 | |
| 300 | F | A | 0.0000 | |
| 301 | K | A | 0.0000 | |
| 302 | A | A | 0.0000 | |
| 303 | L | A | 0.0000 | |
| 304 | A | A | 0.0000 | |
| 305 | Y | A | 0.0000 | |
| 306 | G | A | -0.9989 | |
| 307 | A | A | 0.0000 | |
| 308 | N | A | -1.3202 | |
| 309 | A | A | 0.0000 | |
| 310 | V | A | 0.0000 | |
| 311 | F | A | 0.0000 | |
| 312 | V | A | 0.0000 | |
| 313 | G | A | -0.1406 | |
| 314 | R | A | -0.2302 | |
| 315 | P | A | 0.0000 | |
| 316 | T | A | 0.0000 | |
| 317 | L | A | 0.0000 | |
| 318 | W | A | 0.0000 | |
| 319 | A | A | 0.0000 | |
| 320 | L | A | 0.0000 | |
| 321 | C | A | -0.7226 | |
| 322 | Y | A | -0.9855 | |
| 323 | D | A | -2.6085 | |
| 324 | G | A | 0.0000 | |
| 325 | E | A | -2.9046 | |
| 326 | K | A | -3.0410 | |
| 327 | G | A | 0.0000 | |
| 328 | V | A | 0.0000 | |
| 329 | N | A | -1.8723 | |
| 330 | K | A | -1.4670 | |
| 331 | M | A | 0.0000 | |
| 332 | L | A | 0.0000 | |
| 333 | N | A | -1.0017 | |
| 334 | I | A | -0.5185 | |
| 335 | I | A | 0.0000 | |
| 336 | K | A | -1.1587 | |
| 337 | E | A | -1.0834 | |
| 338 | E | A | 0.0000 | |
| 339 | F | A | 0.0000 | |
| 340 | R | A | -0.9723 | |
| 341 | L | A | 0.0000 | |
| 342 | T | A | 0.0000 | |
| 343 | M | A | 0.0000 | |
| 344 | A | A | 0.0000 | |
| 345 | L | A | 0.0000 | |
| 346 | A | A | 0.0000 | |
| 347 | G | A | 0.0000 | |
| 348 | C | A | 0.0000 | |
| 349 | T | A | -1.3513 | |
| 350 | N | A | -1.5523 | |
| 351 | I | A | -1.2338 | |
| 352 | K | A | -2.2746 | |
| 353 | Q | A | -1.7579 | |
| 354 | I | A | 0.0000 | |
| 355 | T | A | -1.5485 | |
| 356 | R | A | -2.0858 | |
| 357 | D | A | -2.5036 | |
| 358 | Y | A | 0.0000 | |
| 359 | V | A | 0.0000 | |
| 360 | R | A | -2.8562 | |
| 361 | R | A | -2.9624 | |
| 6 | P | B | 0.2850 | |
| 7 | I | B | 0.7778 | |
| 8 | C | B | 0.0000 | |
| 9 | V | B | 0.0000 | |
| 10 | S | B | 0.0000 | |
| 11 | L | B | 0.0000 | |
| 12 | D | B | -1.1621 | |
| 13 | D | B | -1.0537 | |
| 14 | F | B | 0.0000 | |
| 15 | H | B | -1.7185 | |
| 16 | D | B | -2.5674 | |
| 17 | Y | B | -1.1750 | |
| 18 | A | B | 0.0000 | |
| 19 | K | B | -2.5540 | |
| 20 | A | B | -1.3404 | |
| 21 | T | B | -0.8240 | |
| 22 | M | B | -0.9161 | |
| 23 | P | B | -1.3254 | |
| 24 | K | B | -2.1831 | |
| 25 | S | B | -1.5829 | |
| 26 | A | B | 0.0000 | |
| 27 | Y | B | -1.1340 | |
| 28 | D | B | -0.9875 | |
| 29 | Y | B | 0.0000 | |
| 30 | Y | B | 0.0000 | |
| 31 | A | B | -0.5642 | |
| 32 | Q | B | -0.4940 | |
| 33 | G | B | 0.0000 | |
| 34 | A | B | 0.0000 | |
| 35 | M | B | 0.0000 | |
| 36 | D | B | -1.1240 | |
| 37 | N | B | -1.2540 | |
| 38 | E | B | -1.5168 | |
| 39 | T | B | 0.0000 | |
| 40 | R | B | -2.3022 | |
| 41 | R | B | -2.6281 | |
| 42 | N | B | -2.1078 | |
| 43 | N | B | 0.0000 | |
| 44 | R | B | -2.5017 | |
| 45 | K | B | -2.7856 | |
| 46 | A | B | 0.0000 | |
| 47 | F | B | 0.0000 | |
| 48 | S | B | -1.7072 | |
| 49 | K | B | -2.3887 | |
| 50 | I | B | 0.0000 | |
| 51 | R | B | -1.5539 | |
| 52 | I | B | 0.0000 | |
| 53 | R | B | 0.0000 | |
| 54 | P | B | 0.0000 | |
| 55 | R | B | -1.1228 | |
| 56 | V | B | 0.0000 | |
| 57 | M | B | 0.0000 | |
| 58 | R | B | -1.5946 | |
| 59 | D | B | -1.4386 | |
| 60 | V | B | 0.0000 | |
| 61 | S | B | -1.2049 | |
| 62 | N | B | -1.6848 | |
| 63 | I | B | -1.2034 | |
| 64 | D | B | -1.7779 | |
| 65 | T | B | -1.1762 | |
| 66 | T | B | -1.4710 | |
| 67 | A | B | 0.0000 | |
| 68 | E | B | -2.8563 | |
| 69 | I | B | 0.0000 | |
| 70 | L | B | -1.0623 | |
| 71 | G | B | -1.4883 | |
| 72 | H | B | -1.7952 | |
| 73 | K | B | -2.8558 | |
| 74 | I | B | 0.0000 | |
| 75 | S | B | -1.5423 | |
| 76 | M | B | 0.0000 | |
| 77 | P | B | 0.0000 | |
| 78 | I | B | 0.0000 | |
| 79 | G | B | 0.0000 | |
| 80 | I | B | 0.0000 | |
| 81 | A | B | 0.0000 | |
| 82 | P | B | -0.0107 | |
| 83 | M | B | 0.0522 | |
| 84 | A | B | 0.0159 | |
| 85 | M | B | 0.0000 | |
| 86 | H | B | 0.0000 | |
| 87 | K | B | -1.2282 | |
| 88 | L | B | 0.0000 | |
| 89 | A | B | 0.0000 | |
| 90 | H | B | -1.1958 | |
| 91 | P | B | -1.2170 | |
| 92 | D | B | -1.8896 | |
| 93 | G | B | 0.0000 | |
| 94 | E | B | 0.0000 | |
| 95 | L | B | -0.9635 | |
| 96 | A | B | 0.0000 | |
| 97 | T | B | 0.0000 | |
| 98 | A | B | 0.0000 | |
| 99 | K | B | -2.0009 | |
| 100 | A | B | 0.0000 | |
| 101 | A | B | 0.0000 | |
| 102 | A | B | -1.3376 | |
| 103 | A | B | -1.3547 | |
| 104 | N | B | -1.3730 | |
| 105 | D | B | -2.3107 | |
| 106 | T | B | 0.0000 | |
| 107 | L | B | 0.0000 | |
| 108 | M | B | 0.0000 | |
| 109 | I | B | 0.0000 | |
| 110 | L | B | 0.0000 | |
| 111 | S | B | 0.0000 | |
| 112 | T | B | 0.0000 | |
| 113 | Y | B | 0.0000 | |
| 114 | S | B | 0.0000 | |
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| 116 | Y | B | -0.8546 | |
| 117 | S | B | -1.1994 | |
| 118 | M | B | 0.0000 | |
| 119 | E | B | -2.2474 | |
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| 121 | V | B | 0.0000 | |
| 122 | A | B | -1.7958 | |
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| 125 | A | B | 0.0000 | |
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| 142 | V | B | -1.9359 | |
| 143 | A | B | 0.0000 | |
| 144 | N | B | -2.5261 | |
| 145 | D | B | -2.9607 | |
| 146 | L | B | 0.0000 | |
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| 148 | K | B | -2.7001 | |
| 149 | R | B | -2.6018 | |
| 150 | A | B | 0.0000 | |
| 151 | E | B | -1.6180 | |
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| 155 | Y | B | 0.0000 | |
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| 190 | K | B | -3.3042 | |
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| 193 | K | B | -4.0483 | |
| 194 | P | B | -2.8800 | |
| 195 | Q | B | -3.7384 | |
| 196 | K | B | -4.4093 | |
| 197 | N | B | -3.9527 | |
| 198 | E | B | -4.4736 | |
| 199 | N | B | -3.9907 | |
| 200 | R | B | -4.2480 | |
| 201 | S | B | 0.0000 | |
| 202 | T | B | -3.0906 | |
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| 204 | N | B | -1.4509 | |
| 205 | K | B | -2.3452 | |
| 206 | G | B | 0.0000 | |
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| 216 | N | B | -1.7584 | |
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| 222 | A | B | -1.6589 | |
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| 225 | R | B | -1.4481 | |
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| 230 | L | B | -0.3183 | |
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| 248 | K | B | -1.6970 | |
| 249 | Y | B | -1.5224 | |
| 250 | K | B | -2.3403 | |
| 251 | V | B | 0.0000 | |
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| 273 | A | B | 0.0000 | |
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| 275 | P | B | -0.8261 | |
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| 277 | I | B | 0.0000 | |
| 278 | T | B | -1.6262 | |
| 279 | E | B | -2.3974 | |
| 280 | A | B | -1.7909 | |
| 281 | V | B | 0.0000 | |
| 282 | Q | B | -2.4908 | |
| 283 | G | B | -2.2395 | |
| 284 | R | B | -2.3473 | |
| 285 | I | B | -1.4554 | |
| 286 | P | B | -0.9174 | |
| 287 | V | B | 0.0000 | |
| 288 | Y | B | 0.0000 | |
| 289 | L | B | 0.0000 | |
| 290 | D | B | 0.0000 | |
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| 293 | I | B | 0.0000 | |
| 294 | Y | B | -0.1246 | |
| 295 | R | B | 0.0000 | |
| 296 | G | B | 0.0000 | |
| 297 | S | B | 0.0000 | |
| 298 | D | B | 0.0000 | |
| 299 | V | B | 0.0000 | |
| 300 | F | B | 0.0000 | |
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| 302 | A | B | 0.0000 | |
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| 305 | Y | B | -0.9996 | |
| 306 | G | B | -0.8965 | |
| 307 | A | B | 0.0000 | |
| 308 | N | B | -1.2947 | |
| 309 | A | B | 0.0000 | |
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| 311 | F | B | 0.0000 | |
| 312 | V | B | 0.0000 | |
| 313 | G | B | -0.1515 | |
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| 315 | P | B | 0.0000 | |
| 316 | T | B | 0.0000 | |
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| 318 | W | B | 0.0000 | |
| 319 | A | B | 0.0000 | |
| 320 | L | B | 0.0000 | |
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| 322 | Y | B | -0.9083 | |
| 323 | D | B | -2.4486 | |
| 324 | G | B | 0.0000 | |
| 325 | E | B | -3.0013 | |
| 326 | K | B | -3.0508 | |
| 327 | G | B | 0.0000 | |
| 328 | V | B | 0.0000 | |
| 329 | N | B | -1.8759 | |
| 330 | K | B | -1.5143 | |
| 331 | M | B | 0.0000 | |
| 332 | L | B | 0.0000 | |
| 333 | N | B | -1.0849 | |
| 334 | I | B | -0.6377 | |
| 335 | I | B | 0.0000 | |
| 336 | K | B | -1.2930 | |
| 337 | E | B | -1.2911 | |
| 338 | E | B | 0.0000 | |
| 339 | F | B | 0.0000 | |
| 340 | R | B | -1.0508 | |
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| 350 | N | B | -1.5735 | |
| 351 | I | B | -1.2652 | |
| 352 | K | B | -2.2887 | |
| 353 | Q | B | -1.7704 | |
| 354 | I | B | 0.0000 | |
| 355 | T | B | -1.5453 | |
| 356 | R | B | -2.0710 | |
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| 358 | Y | B | 0.0000 | |
| 359 | V | B | 0.0000 | |
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| 6 | P | C | 0.7887 | |
| 7 | I | C | 1.7378 | |
| 8 | C | C | 0.5297 | |
| 9 | V | C | 0.1913 | |
| 10 | S | C | 0.0000 | |
| 11 | L | C | 0.0000 | |
| 12 | D | C | -1.1962 | |
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| 14 | F | C | 0.0000 | |
| 15 | H | C | -1.7196 | |
| 16 | D | C | -2.5815 | |
| 17 | Y | C | -1.0792 | |
| 18 | A | C | 0.0000 | |
| 19 | K | C | -2.5220 | |
| 20 | A | C | -1.3398 | |
| 21 | T | C | -0.8367 | |
| 22 | M | C | -0.9245 | |
| 23 | P | C | -1.3260 | |
| 24 | K | C | -2.1861 | |
| 25 | S | C | -1.4820 | |
| 26 | A | C | 0.0000 | |
| 27 | Y | C | 0.0000 | |
| 28 | D | C | 0.0000 | |
| 29 | Y | C | 0.0000 | |
| 30 | Y | C | 0.0000 | |
| 31 | A | C | 0.0000 | |
| 32 | Q | C | -0.3969 | |
| 33 | G | C | 0.0000 | |
| 34 | A | C | 0.0000 | |
| 35 | M | C | 0.0000 | |
| 36 | D | C | -1.0989 | |
| 37 | N | C | -1.2185 | |
| 38 | E | C | -1.4426 | |
| 39 | T | C | 0.0000 | |
| 40 | R | C | -2.0450 | |
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| 42 | N | C | -2.0999 | |
| 43 | N | C | 0.0000 | |
| 44 | R | C | -2.3742 | |
| 45 | K | C | -2.6794 | |
| 46 | A | C | 0.0000 | |
| 47 | F | C | 0.0000 | |
| 48 | S | C | -1.6540 | |
| 49 | K | C | -2.3337 | |
| 50 | I | C | 0.0000 | |
| 51 | R | C | -1.5315 | |
| 52 | I | C | 0.0000 | |
| 53 | R | C | 0.0000 | |
| 54 | P | C | 0.0000 | |
| 55 | R | C | -0.8732 | |
| 56 | V | C | 0.0000 | |
| 57 | M | C | 0.0000 | |
| 58 | R | C | -1.5104 | |
| 59 | D | C | -1.4159 | |
| 60 | V | C | 0.0000 | |
| 61 | S | C | -1.1982 | |
| 62 | N | C | -1.6834 | |
| 63 | I | C | -1.2037 | |
| 64 | D | C | -1.7788 | |
| 65 | T | C | -1.1610 | |
| 66 | T | C | -1.4736 | |
| 67 | A | C | 0.0000 | |
| 68 | E | C | -2.8476 | |
| 69 | I | C | 0.0000 | |
| 70 | L | C | -1.0637 | |
| 71 | G | C | -1.4852 | |
| 72 | H | C | -1.7865 | |
| 73 | K | C | -2.8477 | |
| 74 | I | C | 0.0000 | |
| 75 | S | C | -1.5463 | |
| 76 | M | C | 0.0000 | |
| 77 | P | C | 0.0000 | |
| 78 | I | C | 0.0000 | |
| 79 | G | C | 0.0000 | |
| 80 | I | C | 0.0000 | |
| 81 | A | C | 0.0000 | |
| 82 | P | C | -0.0083 | |
| 83 | M | C | 0.0571 | |
| 84 | A | C | 0.0124 | |
| 85 | M | C | 0.0000 | |
| 86 | H | C | 0.0000 | |
| 87 | K | C | -1.2824 | |
| 88 | L | C | 0.0000 | |
| 89 | A | C | 0.0000 | |
| 90 | H | C | -1.2366 | |
| 91 | P | C | -1.2745 | |
| 92 | D | C | -1.9677 | |
| 93 | G | C | 0.0000 | |
| 94 | E | C | 0.0000 | |
| 95 | L | C | -0.9979 | |
| 96 | A | C | 0.0000 | |
| 97 | T | C | 0.0000 | |
| 98 | A | C | 0.0000 | |
| 99 | K | C | -1.9874 | |
| 100 | A | C | 0.0000 | |
| 101 | A | C | 0.0000 | |
| 102 | A | C | -1.3463 | |
| 103 | A | C | -1.3470 | |
| 104 | N | C | -1.3717 | |
| 105 | D | C | -2.3139 | |
| 106 | T | C | 0.0000 | |
| 107 | L | C | 0.0000 | |
| 108 | M | C | 0.0000 | |
| 109 | I | C | 0.0000 | |
| 110 | L | C | 0.0000 | |
| 111 | S | C | 0.0000 | |
| 112 | T | C | 0.0000 | |
| 113 | Y | C | 0.0000 | |
| 114 | S | C | 0.0000 | |
| 115 | T | C | 0.0000 | |
| 116 | Y | C | -0.9480 | |
| 117 | S | C | -1.3131 | |
| 118 | M | C | 0.0000 | |
| 119 | E | C | -2.5809 | |
| 120 | D | C | -2.0136 | |
| 121 | V | C | 0.0000 | |
| 122 | A | C | -1.9579 | |
| 123 | K | C | -2.6832 | |
| 124 | A | C | -1.6256 | |
| 125 | A | C | 0.0000 | |
| 126 | P | C | -1.9505 | |
| 127 | D | C | -2.3413 | |
| 128 | G | C | 0.0000 | |
| 129 | F | C | -0.7554 | |
| 130 | R | C | 0.0000 | |
| 131 | F | C | 0.0000 | |
| 132 | L | C | 0.0000 | |
| 133 | Q | C | 0.0000 | |
| 134 | L | C | 0.0000 | |
| 135 | Y | C | 0.0000 | |
| 136 | V | C | 0.0000 | |
| 137 | H | C | 0.0000 | |
| 138 | K | C | -2.1865 | |
| 139 | D | C | -2.1991 | |
| 140 | R | C | -2.2609 | |
| 141 | K | C | -2.6692 | |
| 142 | V | C | -1.7322 | |
| 143 | A | C | 0.0000 | |
| 144 | N | C | -2.2926 | |
| 145 | D | C | -2.5799 | |
| 146 | L | C | 0.0000 | |
| 147 | I | C | 0.0000 | |
| 148 | K | C | -2.4601 | |
| 149 | R | C | -2.3452 | |
| 150 | A | C | 0.0000 | |
| 151 | E | C | -1.5487 | |
| 152 | A | C | -1.1098 | |
| 153 | A | C | -1.5015 | |
| 154 | G | C | -1.0478 | |
| 155 | Y | C | 0.0000 | |
| 156 | K | C | -0.8758 | |
| 157 | G | C | 0.0000 | |
| 158 | L | C | 0.0000 | |
| 159 | V | C | 0.0000 | |
| 160 | V | C | 0.0000 | |
| 161 | T | C | 0.0000 | |
| 162 | V | C | 0.0000 | |
| 163 | D | C | -0.2937 | |
| 164 | R | C | 0.0000 | |
| 165 | P | C | -0.4426 | |
| 166 | Q | C | -0.4584 | |
| 167 | L | C | 0.0000 | |
| 168 | G | C | 0.0000 | |
| 169 | R | C | -0.4776 | |
| 170 | R | C | 0.0000 | |
| 171 | I | C | -0.3697 | |
| 172 | A | C | -0.7832 | |
| 173 | D | C | 0.0000 | |
| 174 | A | C | 0.0000 | |
| 175 | K | C | -1.3828 | |
| 176 | N | C | -1.7692 | |
| 177 | K | C | -2.8291 | |
| 178 | F | C | 0.0000 | |
| 179 | K | C | -2.0997 | |
| 180 | R | C | -1.8524 | |
| 181 | P | C | -1.3527 | |
| 182 | T | C | -1.4442 | |
| 183 | E | C | -2.2932 | |
| 184 | M | C | -2.0037 | |
| 185 | K | C | -2.9681 | |
| 186 | M | C | 0.0000 | |
| 187 | E | C | -1.7678 | |
| 188 | N | C | -1.4991 | |
| 189 | L | C | -2.0817 | |
| 190 | K | C | -3.3041 | |
| 191 | E | C | -4.0772 | |
| 192 | E | C | -4.3459 | |
| 193 | K | C | -4.0356 | |
| 194 | P | C | -2.8895 | |
| 195 | Q | C | -3.7307 | |
| 196 | K | C | -4.3424 | |
| 197 | N | C | -3.9257 | |
| 198 | E | C | -4.3985 | |
| 199 | N | C | -3.7748 | |
| 200 | R | C | -3.8576 | |
| 201 | S | C | 0.0000 | |
| 202 | T | C | -2.9995 | |
| 203 | F | C | 0.0000 | |
| 204 | N | C | -1.4735 | |
| 205 | K | C | -2.3663 | |
| 206 | G | C | 0.0000 | |
| 207 | M | C | 0.0000 | |
| 208 | T | C | -0.6389 | |
| 209 | G | C | -1.0849 | |
| 210 | T | C | 0.0000 | |
| 211 | V | C | 0.0000 | |
| 212 | D | C | -1.2114 | |
| 213 | S | C | -0.9648 | |
| 214 | G | C | -1.2666 | |
| 215 | L | C | 0.0000 | |
| 216 | N | C | -1.7639 | |
| 217 | W | C | 0.0000 | |
| 218 | E | C | -2.6326 | |
| 219 | K | C | -2.6908 | |
| 220 | D | C | 0.0000 | |
| 221 | I | C | 0.0000 | |
| 222 | A | C | -1.6365 | |
| 223 | W | C | -1.0667 | |
| 224 | L | C | 0.0000 | |
| 225 | R | C | -1.3962 | |
| 226 | E | C | -2.0525 | |
| 227 | T | C | -1.1509 | |
| 228 | T | C | 0.0000 | |
| 229 | S | C | -0.5917 | |
| 230 | L | C | -0.3313 | |
| 231 | P | C | -0.6061 | |
| 232 | I | C | 0.0000 | |
| 233 | I | C | 0.0000 | |
| 234 | L | C | 0.0000 | |
| 235 | K | C | 0.0000 | |
| 236 | G | C | 0.0000 | |
| 237 | I | C | 0.0000 | |
| 238 | L | C | 0.0000 | |
| 239 | T | C | 0.0000 | |
| 240 | A | C | -1.1003 | |
| 241 | E | C | -1.5588 | |
| 242 | D | C | 0.0000 | |
| 243 | A | C | 0.0000 | |
| 244 | L | C | -0.6506 | |
| 245 | L | C | -0.6698 | |
| 246 | A | C | 0.0000 | |
| 247 | V | C | -1.3717 | |
| 248 | K | C | -1.6457 | |
| 249 | Y | C | -1.4674 | |
| 250 | K | C | -2.3138 | |
| 251 | V | C | 0.0000 | |
| 252 | D | C | -1.1716 | |
| 253 | A | C | 0.0000 | |
| 254 | I | C | 0.0000 | |
| 255 | I | C | 0.0000 | |
| 256 | V | C | 0.0000 | |
| 257 | S | C | 0.0000 | |
| 258 | N | C | 0.0000 | |
| 259 | H | C | -0.2402 | |
| 260 | G | C | -0.3183 | |
| 261 | G | C | 0.0000 | |
| 262 | R | C | 0.0000 | |
| 263 | Q | C | 0.0000 | |
| 264 | L | C | 0.0000 | |
| 265 | D | C | 0.0000 | |
| 266 | G | C | 0.0000 | |
| 267 | A | C | 0.0000 | |
| 268 | P | C | 0.0000 | |
| 269 | P | C | 0.0000 | |
| 270 | S | C | 0.0000 | |
| 271 | I | C | 0.0000 | |
| 272 | E | C | -0.8719 | |
| 273 | A | C | 0.0000 | |
| 274 | L | C | 0.0000 | |
| 275 | P | C | -0.8033 | |
| 276 | E | C | -1.1837 | |
| 277 | I | C | 0.0000 | |
| 278 | T | C | -1.6104 | |
| 279 | E | C | -2.3667 | |
| 280 | A | C | -1.7396 | |
| 281 | V | C | 0.0000 | |
| 282 | Q | C | -2.4691 | |
| 283 | G | C | -2.2371 | |
| 284 | R | C | -2.3257 | |
| 285 | I | C | -1.4474 | |
| 286 | P | C | -0.9107 | |
| 287 | V | C | 0.0000 | |
| 288 | Y | C | 0.0000 | |
| 289 | L | C | 0.0000 | |
| 290 | D | C | 0.0000 | |
| 291 | S | C | 0.0000 | |
| 292 | G | C | -0.9735 | |
| 293 | I | C | 0.0000 | |
| 294 | Y | C | -0.1197 | |
| 295 | R | C | 0.0000 | |
| 296 | G | C | 0.0000 | |
| 297 | S | C | -0.0959 | |
| 298 | D | C | 0.0000 | |
| 299 | V | C | 0.0000 | |
| 300 | F | C | 0.0000 | |
| 301 | K | C | 0.0000 | |
| 302 | A | C | 0.0000 | |
| 303 | L | C | 0.0000 | |
| 304 | A | C | 0.0000 | |
| 305 | Y | C | -1.0504 | |
| 306 | G | C | -0.9212 | |
| 307 | A | C | 0.0000 | |
| 308 | N | C | -1.2863 | |
| 309 | A | C | 0.0000 | |
| 310 | V | C | 0.0000 | |
| 311 | F | C | 0.0000 | |
| 312 | V | C | 0.0000 | |
| 313 | G | C | -0.1382 | |
| 314 | R | C | -0.2293 | |
| 315 | P | C | 0.0000 | |
| 316 | T | C | 0.0000 | |
| 317 | L | C | 0.0000 | |
| 318 | W | C | 0.0000 | |
| 319 | A | C | 0.0000 | |
| 320 | L | C | 0.0000 | |
| 321 | C | C | -0.6843 | |
| 322 | Y | C | -0.8898 | |
| 323 | D | C | -2.4553 | |
| 324 | G | C | 0.0000 | |
| 325 | E | C | -2.9169 | |
| 326 | K | C | -2.9863 | |
| 327 | G | C | 0.0000 | |
| 328 | V | C | 0.0000 | |
| 329 | N | C | -1.8318 | |
| 330 | K | C | -1.4037 | |
| 331 | M | C | 0.0000 | |
| 332 | L | C | 0.0000 | |
| 333 | N | C | -1.0047 | |
| 334 | I | C | -0.4938 | |
| 335 | I | C | 0.0000 | |
| 336 | K | C | -1.2049 | |
| 337 | E | C | -1.0657 | |
| 338 | E | C | 0.0000 | |
| 339 | F | C | 0.0000 | |
| 340 | R | C | -0.9736 | |
| 341 | L | C | 0.0000 | |
| 342 | T | C | 0.0000 | |
| 343 | M | C | 0.0000 | |
| 344 | A | C | 0.0000 | |
| 345 | L | C | 0.0000 | |
| 346 | A | C | 0.0000 | |
| 347 | G | C | 0.0000 | |
| 348 | C | C | 0.0000 | |
| 349 | T | C | -1.3708 | |
| 350 | N | C | -1.5769 | |
| 351 | I | C | -1.2858 | |
| 352 | K | C | -2.2976 | |
| 353 | Q | C | -1.7990 | |
| 354 | I | C | 0.0000 | |
| 355 | T | C | -1.6463 | |
| 356 | R | C | -2.2657 | |
| 357 | D | C | -2.5637 | |
| 358 | Y | C | 0.0000 | |
| 359 | V | C | 0.0000 | |
| 360 | R | C | -2.6942 | |
| 361 | R | C | -2.7841 | |
| 6 | P | D | 0.7992 | |
| 7 | I | D | 1.7438 | |
| 8 | C | D | 0.5577 | |
| 9 | V | D | 0.2059 | |
| 10 | S | D | 0.0000 | |
| 11 | L | D | 0.0000 | |
| 12 | D | D | -1.1235 | |
| 13 | D | D | -0.8538 | |
| 14 | F | D | 0.0000 | |
| 15 | H | D | -1.6620 | |
| 16 | D | D | -2.5448 | |
| 17 | Y | D | -1.0507 | |
| 18 | A | D | 0.0000 | |
| 19 | K | D | -2.5093 | |
| 20 | A | D | -1.3330 | |
| 21 | T | D | -0.8261 | |
| 22 | M | D | -0.8940 | |
| 23 | P | D | -1.2970 | |
| 24 | K | D | -2.1599 | |
| 25 | S | D | -1.4419 | |
| 26 | A | D | 0.0000 | |
| 27 | Y | D | -1.0343 | |
| 28 | D | D | 0.0000 | |
| 29 | Y | D | 0.0000 | |
| 30 | Y | D | 0.0000 | |
| 31 | A | D | 0.0000 | |
| 32 | Q | D | -0.3514 | |
| 33 | G | D | 0.0000 | |
| 34 | A | D | 0.0000 | |
| 35 | M | D | -0.4123 | |
| 36 | D | D | -1.1101 | |
| 37 | N | D | -1.2942 | |
| 38 | E | D | -1.5314 | |
| 39 | T | D | 0.0000 | |
| 40 | R | D | -2.2201 | |
| 41 | R | D | -3.0676 | |
| 42 | N | D | -2.2997 | |
| 43 | N | D | 0.0000 | |
| 44 | R | D | -2.6697 | |
| 45 | K | D | -2.9898 | |
| 46 | A | D | 0.0000 | |
| 47 | F | D | 0.0000 | |
| 48 | S | D | -2.0150 | |
| 49 | K | D | -3.0386 | |
| 50 | I | D | 0.0000 | |
| 51 | R | D | -1.7012 | |
| 52 | I | D | 0.0000 | |
| 53 | R | D | 0.0000 | |
| 54 | P | D | 0.0000 | |
| 55 | R | D | -1.1276 | |
| 56 | V | D | 0.0000 | |
| 57 | M | D | 0.0000 | |
| 58 | R | D | -1.5805 | |
| 59 | D | D | -1.4301 | |
| 60 | V | D | 0.0000 | |
| 61 | S | D | -1.2034 | |
| 62 | N | D | -1.6776 | |
| 63 | I | D | -1.1919 | |
| 64 | D | D | -1.7636 | |
| 65 | T | D | -1.1483 | |
| 66 | T | D | -1.3596 | |
| 67 | A | D | 0.0000 | |
| 68 | E | D | -2.2446 | |
| 69 | I | D | 0.0000 | |
| 70 | L | D | -0.8852 | |
| 71 | G | D | -1.3283 | |
| 72 | H | D | -1.6142 | |
| 73 | K | D | -2.6221 | |
| 74 | I | D | 0.0000 | |
| 75 | S | D | -1.4579 | |
| 76 | M | D | 0.0000 | |
| 77 | P | D | 0.0000 | |
| 78 | I | D | 0.0000 | |
| 79 | G | D | 0.0000 | |
| 80 | I | D | 0.0000 | |
| 81 | A | D | 0.0000 | |
| 82 | P | D | 0.0000 | |
| 83 | M | D | 0.0677 | |
| 84 | A | D | 0.0000 | |
| 85 | M | D | 0.0000 | |
| 86 | H | D | 0.0000 | |
| 87 | K | D | -1.2488 | |
| 88 | L | D | 0.0000 | |
| 89 | A | D | 0.0000 | |
| 90 | H | D | -1.2177 | |
| 91 | P | D | -1.2543 | |
| 92 | D | D | -1.9600 | |
| 93 | G | D | 0.0000 | |
| 94 | E | D | 0.0000 | |
| 95 | L | D | -0.9839 | |
| 96 | A | D | 0.0000 | |
| 97 | T | D | 0.0000 | |
| 98 | A | D | 0.0000 | |
| 99 | K | D | -2.0241 | |
| 100 | A | D | 0.0000 | |
| 101 | A | D | 0.0000 | |
| 102 | A | D | -1.3571 | |
| 103 | A | D | -1.3649 | |
| 104 | N | D | -1.3693 | |
| 105 | D | D | -2.3156 | |
| 106 | T | D | 0.0000 | |
| 107 | L | D | 0.0000 | |
| 108 | M | D | 0.0000 | |
| 109 | I | D | 0.0000 | |
| 110 | L | D | 0.0000 | |
| 111 | S | D | 0.0000 | |
| 112 | T | D | 0.0000 | |
| 113 | Y | D | 0.0000 | |
| 114 | S | D | 0.0000 | |
| 115 | T | D | 0.0000 | |
| 116 | Y | D | -0.8500 | |
| 117 | S | D | -1.1697 | |
| 118 | M | D | 0.0000 | |
| 119 | E | D | -2.1384 | |
| 120 | D | D | -1.6960 | |
| 121 | V | D | 0.0000 | |
| 122 | A | D | -1.7620 | |
| 123 | K | D | -2.5301 | |
| 124 | A | D | -1.5377 | |
| 125 | A | D | 0.0000 | |
| 126 | P | D | -1.8899 | |
| 127 | D | D | -2.3402 | |
| 128 | G | D | 0.0000 | |
| 129 | F | D | -0.7546 | |
| 130 | R | D | 0.0000 | |
| 131 | F | D | 0.0000 | |
| 132 | L | D | 0.0000 | |
| 133 | Q | D | 0.0000 | |
| 134 | L | D | 0.0000 | |
| 135 | Y | D | 0.0000 | |
| 136 | V | D | 0.0000 | |
| 137 | H | D | 0.0000 | |
| 138 | K | D | -2.3020 | |
| 139 | D | D | -2.4640 | |
| 140 | R | D | -2.4373 | |
| 141 | K | D | -2.8030 | |
| 142 | V | D | -1.9147 | |
| 143 | A | D | 0.0000 | |
| 144 | N | D | -2.4128 | |
| 145 | D | D | -2.6721 | |
| 146 | L | D | 0.0000 | |
| 147 | I | D | 0.0000 | |
| 148 | K | D | -2.6101 | |
| 149 | R | D | -2.5205 | |
| 150 | A | D | 0.0000 | |
| 151 | E | D | -1.5990 | |
| 152 | A | D | -1.1344 | |
| 153 | A | D | -1.4188 | |
| 154 | G | D | -0.9672 | |
| 155 | Y | D | 0.0000 | |
| 156 | K | D | -0.8118 | |
| 157 | G | D | 0.0000 | |
| 158 | L | D | 0.0000 | |
| 159 | V | D | 0.0000 | |
| 160 | V | D | 0.0000 | |
| 161 | T | D | 0.0000 | |
| 162 | V | D | 0.0000 | |
| 163 | D | D | -0.2834 | |
| 164 | R | D | 0.0000 | |
| 165 | P | D | -0.4300 | |
| 166 | Q | D | -0.4393 | |
| 167 | L | D | 0.0000 | |
| 168 | G | D | 0.0000 | |
| 169 | R | D | -0.4190 | |
| 170 | R | D | 0.0000 | |
| 171 | I | D | -0.3351 | |
| 172 | A | D | -0.7838 | |
| 173 | D | D | 0.0000 | |
| 174 | A | D | 0.0000 | |
| 175 | K | D | -1.4826 | |
| 176 | N | D | -1.8088 | |
| 177 | K | D | -2.6041 | |
| 178 | F | D | 0.0000 | |
| 179 | K | D | -2.1684 | |
| 180 | R | D | -1.9374 | |
| 181 | P | D | -1.3867 | |
| 182 | T | D | -1.4646 | |
| 183 | E | D | -2.2929 | |
| 184 | M | D | -2.0134 | |
| 185 | K | D | -2.9855 | |
| 186 | M | D | 0.0000 | |
| 187 | E | D | -1.7293 | |
| 188 | N | D | -1.5071 | |
| 189 | L | D | -2.1149 | |
| 190 | K | D | -3.3263 | |
| 191 | E | D | -4.0980 | |
| 192 | E | D | -4.3802 | |
| 193 | K | D | -4.0918 | |
| 194 | P | D | -2.9368 | |
| 195 | Q | D | -3.8378 | |
| 196 | K | D | -4.3597 | |
| 197 | N | D | -3.9236 | |
| 198 | E | D | -4.2801 | |
| 199 | N | D | -3.7699 | |
| 200 | R | D | -3.9902 | |
| 201 | S | D | 0.0000 | |
| 202 | T | D | -2.9702 | |
| 203 | F | D | 0.0000 | |
| 204 | N | D | -1.4169 | |
| 205 | K | D | -2.3282 | |
| 206 | G | D | 0.0000 | |
| 207 | M | D | 0.0000 | |
| 208 | T | D | -0.6071 | |
| 209 | G | D | -1.0797 | |
| 210 | T | D | 0.0000 | |
| 211 | V | D | 0.0000 | |
| 212 | D | D | -1.2337 | |
| 213 | S | D | -0.9441 | |
| 214 | G | D | -1.2336 | |
| 215 | L | D | 0.0000 | |
| 216 | N | D | -1.7262 | |
| 217 | W | D | 0.0000 | |
| 218 | E | D | -2.5944 | |
| 219 | K | D | -2.6788 | |
| 220 | D | D | 0.0000 | |
| 221 | I | D | 0.0000 | |
| 222 | A | D | -1.6458 | |
| 223 | W | D | -1.0758 | |
| 224 | L | D | 0.0000 | |
| 225 | R | D | -1.4336 | |
| 226 | E | D | -2.0712 | |
| 227 | T | D | -1.1716 | |
| 228 | T | D | 0.0000 | |
| 229 | S | D | -0.5967 | |
| 230 | L | D | -0.3177 | |
| 231 | P | D | -0.5983 | |
| 232 | I | D | 0.0000 | |
| 233 | I | D | 0.0000 | |
| 234 | L | D | 0.0000 | |
| 235 | K | D | 0.0000 | |
| 236 | G | D | 0.0000 | |
| 237 | I | D | 0.0000 | |
| 238 | L | D | 0.0000 | |
| 239 | T | D | 0.0000 | |
| 240 | A | D | -1.1166 | |
| 241 | E | D | -1.5682 | |
| 242 | D | D | 0.0000 | |
| 243 | A | D | 0.0000 | |
| 244 | L | D | -0.7521 | |
| 245 | L | D | -0.5743 | |
| 246 | A | D | 0.0000 | |
| 247 | V | D | -1.3807 | |
| 248 | K | D | -1.6275 | |
| 249 | Y | D | -1.4467 | |
| 250 | K | D | -2.2955 | |
| 251 | V | D | 0.0000 | |
| 252 | D | D | -1.1758 | |
| 253 | A | D | 0.0000 | |
| 254 | I | D | 0.0000 | |
| 255 | I | D | 0.0000 | |
| 256 | V | D | 0.0000 | |
| 257 | S | D | 0.0000 | |
| 258 | N | D | 0.0000 | |
| 259 | H | D | -0.2257 | |
| 260 | G | D | -0.3086 | |
| 261 | G | D | 0.0000 | |
| 262 | R | D | 0.0000 | |
| 263 | Q | D | 0.0000 | |
| 264 | L | D | 0.0000 | |
| 265 | D | D | -0.5598 | |
| 266 | G | D | 0.0000 | |
| 267 | A | D | 0.0000 | |
| 268 | P | D | 0.0000 | |
| 269 | P | D | 0.0000 | |
| 270 | S | D | 0.0000 | |
| 271 | I | D | 0.0000 | |
| 272 | E | D | -0.9731 | |
| 273 | A | D | 0.0000 | |
| 274 | L | D | 0.0000 | |
| 275 | P | D | -0.8330 | |
| 276 | E | D | -1.1792 | |
| 277 | I | D | 0.0000 | |
| 278 | T | D | -1.6466 | |
| 279 | E | D | -2.4036 | |
| 280 | A | D | 0.0000 | |
| 281 | V | D | 0.0000 | |
| 282 | Q | D | -2.4967 | |
| 283 | G | D | -2.2566 | |
| 284 | R | D | -2.3497 | |
| 285 | I | D | -1.4102 | |
| 286 | P | D | -0.8267 | |
| 287 | V | D | 0.0000 | |
| 288 | Y | D | 0.0000 | |
| 289 | L | D | 0.0000 | |
| 290 | D | D | 0.0000 | |
| 291 | S | D | 0.0000 | |
| 292 | G | D | -1.0642 | |
| 293 | I | D | 0.0000 | |
| 294 | Y | D | -0.1369 | |
| 295 | R | D | 0.0000 | |
| 296 | G | D | 0.0000 | |
| 297 | S | D | -0.0904 | |
| 298 | D | D | 0.0000 | |
| 299 | V | D | 0.0000 | |
| 300 | F | D | 0.0000 | |
| 301 | K | D | 0.0000 | |
| 302 | A | D | 0.0000 | |
| 303 | L | D | 0.0000 | |
| 304 | A | D | 0.0000 | |
| 305 | Y | D | -1.2234 | |
| 306 | G | D | -1.0349 | |
| 307 | A | D | 0.0000 | |
| 308 | N | D | -0.7967 | |
| 309 | A | D | 0.0000 | |
| 310 | V | D | 0.0000 | |
| 311 | F | D | 0.0000 | |
| 312 | V | D | 0.0000 | |
| 313 | G | D | -0.1329 | |
| 314 | R | D | -0.2277 | |
| 315 | P | D | 0.0000 | |
| 316 | T | D | 0.0000 | |
| 317 | L | D | 0.0000 | |
| 318 | W | D | 0.0000 | |
| 319 | A | D | 0.0000 | |
| 320 | L | D | 0.0000 | |
| 321 | C | D | -0.6511 | |
| 322 | Y | D | -0.8583 | |
| 323 | D | D | -2.3978 | |
| 324 | G | D | 0.0000 | |
| 325 | E | D | -2.9825 | |
| 326 | K | D | -3.0249 | |
| 327 | G | D | 0.0000 | |
| 328 | V | D | 0.0000 | |
| 329 | N | D | -1.8803 | |
| 330 | K | D | -1.4122 | |
| 331 | M | D | 0.0000 | |
| 332 | L | D | 0.0000 | |
| 333 | N | D | -0.9882 | |
| 334 | I | D | -0.4852 | |
| 335 | I | D | 0.0000 | |
| 336 | K | D | -1.1661 | |
| 337 | E | D | -1.0614 | |
| 338 | E | D | 0.0000 | |
| 339 | F | D | 0.0000 | |
| 340 | R | D | -0.9587 | |
| 341 | L | D | 0.0000 | |
| 342 | T | D | 0.0000 | |
| 343 | M | D | 0.0000 | |
| 344 | A | D | 0.0000 | |
| 345 | L | D | 0.0000 | |
| 346 | A | D | 0.0000 | |
| 347 | G | D | 0.0000 | |
| 348 | C | D | 0.0000 | |
| 349 | T | D | -1.3662 | |
| 350 | N | D | -1.5573 | |
| 351 | I | D | -1.2384 | |
| 352 | K | D | -2.2580 | |
| 353 | Q | D | -1.8635 | |
| 354 | I | D | 0.0000 | |
| 355 | T | D | -1.9060 | |
| 356 | R | D | -2.7801 | |
| 357 | D | D | -2.8254 | |
| 358 | Y | D | 0.0000 | |
| 359 | V | D | 0.0000 | |
| 360 | R | D | -2.9247 | |
| 361 | R | D | -3.0008 |
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 | -0.93 | 3.4572 | View | CSV | PDB |
| 4.5 | -0.9842 | 3.4404 | View | CSV | PDB |
| 5.0 | -1.0487 | 3.4253 | View | CSV | PDB |
| 5.5 | -1.1091 | 3.4199 | View | CSV | PDB |
| 6.0 | -1.1487 | 3.4273 | View | CSV | PDB |
| 6.5 | -1.1557 | 3.4522 | View | CSV | PDB |
| 7.0 | -1.1311 | 3.4914 | View | CSV | PDB |
| 7.5 | -1.0856 | 3.539 | View | CSV | PDB |
| 8.0 | -1.0285 | 3.5926 | View | CSV | PDB |
| 8.5 | -0.9633 | 3.6507 | View | CSV | PDB |
| 9.0 | -0.8908 | 3.7112 | 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