| Chain sequence(s) | EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGSSHWYFDVWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGGGGSEIVLTQSPGTLSLSPGERATLSCRASQRVSSSYLAWYQQKPGQAPRLLIYDASSRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGSLPWTFGQGTKVEIKGGGGSGGGGSGGGGSEVQLVESGGGLVQPGGSLRLSCAASGFTFSRYWMSWVRQAPGKGLEWVANIKQDGSEKYYVDSVKGRFTISRDNAKNSLYLQMNSLRAEDTAVYYCAREGGWFGELAFDYWGQGTLVTVSSDIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGECEVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGSSHWYFDVWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGGGGSEIVLTQSPGTLSLSPGERATLSCRASQRVSSSYLAWYQQKPGQAPRLLIYDASSRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGSLPWTFGQGTKVEIKGGGGSGGGGSGGGGSEVQLVESGGGLVQPGGSLRLSCAASGFTFSRYWMSWVRQAPGKGLEWVANIKQDGSEKYYVDSVKGRFTISRDNAKNSLYLQMNSLRAEDTAVYYCAREGGWFGELAFDYWGQGTLVTVSSDIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC input PDB |
| Selected Chain(s) | A,B,C,D |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| 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. (00:00:15)
[INFO] FoldX: Starting FoldX energy minimization (00:00:15)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:50:45)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/da186fe9fb85c2/tmp/folded.pdb (00:50:45)
[INFO] Main: Simulation completed successfully. (01:24:06)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | E | A | -2.1385 | |
| 2 | V | A | -1.3412 | |
| 3 | Q | A | -1.3699 | |
| 4 | L | A | 0.0000 | |
| 5 | V | A | 0.8879 | |
| 6 | E | A | 0.0000 | |
| 7 | S | A | -0.4466 | |
| 8 | G | A | -0.8593 | |
| 9 | G | A | -0.1461 | |
| 10 | G | A | 0.1791 | |
| 11 | L | A | 0.5662 | |
| 12 | V | A | 0.0000 | |
| 13 | Q | A | -1.5542 | |
| 14 | P | A | -1.6421 | |
| 15 | G | A | -1.3943 | |
| 16 | G | A | -1.0395 | |
| 17 | S | A | -1.2065 | |
| 18 | L | A | -1.1727 | |
| 19 | R | A | -2.2587 | |
| 20 | L | A | 0.0000 | |
| 21 | S | A | -0.4461 | |
| 22 | C | A | 0.0000 | |
| 23 | A | A | -0.1136 | |
| 24 | A | A | 0.0000 | |
| 25 | S | A | -0.9936 | |
| 26 | G | A | -1.2880 | |
| 27 | Y | A | -0.6776 | |
| 28 | T | A | -0.2049 | |
| 29 | F | A | 0.0000 | |
| 30 | T | A | 0.3088 | |
| 31 | N | A | -0.0400 | |
| 32 | Y | A | 0.4216 | |
| 33 | G | A | 0.0000 | |
| 34 | M | A | 0.0000 | |
| 35 | N | A | 0.0000 | |
| 36 | W | A | 0.0000 | |
| 37 | V | A | 0.0000 | |
| 38 | R | A | -0.6270 | |
| 39 | Q | A | -0.9167 | |
| 40 | A | A | -1.1900 | |
| 41 | P | A | -1.0768 | |
| 42 | G | A | -1.4805 | |
| 43 | K | A | -2.4706 | |
| 44 | G | A | -1.7202 | |
| 45 | L | A | 0.0000 | |
| 46 | E | A | -1.5590 | |
| 47 | W | A | 0.0000 | |
| 48 | V | A | 0.0000 | |
| 49 | G | A | 0.0000 | |
| 50 | W | A | -0.1372 | |
| 51 | I | A | 0.0000 | |
| 52 | N | A | 0.0000 | |
| 53 | T | A | 0.0000 | |
| 54 | Y | A | 0.8300 | |
| 55 | T | A | -0.0846 | |
| 56 | G | A | -0.8359 | |
| 57 | E | A | -1.7551 | |
| 58 | P | A | -1.1886 | |
| 59 | T | A | -0.4730 | |
| 60 | Y | A | -0.8805 | |
| 61 | A | A | 0.0000 | |
| 62 | A | A | -1.4369 | |
| 63 | D | A | -2.5906 | |
| 64 | F | A | 0.0000 | |
| 65 | K | A | -3.1539 | |
| 66 | R | A | -3.2162 | |
| 67 | R | A | -2.2542 | |
| 68 | F | A | 0.0000 | |
| 69 | T | A | -1.2445 | |
| 70 | F | A | 0.0000 | |
| 71 | S | A | -0.6095 | |
| 72 | L | A | -0.5942 | |
| 73 | D | A | -1.3885 | |
| 74 | T | A | -0.9516 | |
| 75 | S | A | -1.2953 | |
| 76 | K | A | -2.0925 | |
| 77 | S | A | -1.1656 | |
| 78 | T | A | 0.0000 | |
| 79 | A | A | 0.0000 | |
| 80 | Y | A | 0.0000 | |
| 81 | L | A | 0.0000 | |
| 82 | Q | A | -1.4972 | |
| 83 | M | A | 0.0000 | |
| 84 | N | A | -1.5755 | |
| 85 | S | A | -1.3780 | |
| 86 | L | A | 0.0000 | |
| 87 | R | A | -2.4423 | |
| 88 | A | A | -1.7382 | |
| 89 | E | A | -2.2783 | |
| 90 | D | A | 0.0000 | |
| 91 | T | A | -0.5024 | |
| 92 | A | A | 0.0000 | |
| 93 | V | A | 0.5122 | |
| 94 | Y | A | 0.0000 | |
| 95 | Y | A | 0.0000 | |
| 96 | C | A | 0.0000 | |
| 97 | A | A | 0.0000 | |
| 98 | K | A | 0.0000 | |
| 99 | Y | A | 0.0000 | |
| 100 | P | A | -0.1071 | |
| 101 | H | A | 0.0562 | |
| 102 | Y | A | 0.8544 | |
| 103 | Y | A | 0.5568 | |
| 104 | G | A | -0.0434 | |
| 105 | S | A | -0.0652 | |
| 106 | S | A | -0.1885 | |
| 107 | H | A | -0.1411 | |
| 108 | W | A | 0.1124 | |
| 109 | Y | A | 0.0000 | |
| 110 | F | A | 0.0000 | |
| 111 | D | A | -0.5541 | |
| 112 | V | A | -0.5133 | |
| 113 | W | A | -0.5982 | |
| 114 | G | A | 0.0000 | |
| 115 | Q | A | -1.3177 | |
| 116 | G | A | -0.5005 | |
| 117 | T | A | 0.2899 | |
| 118 | L | A | 1.2468 | |
| 119 | V | A | 0.0000 | |
| 120 | T | A | 0.0000 | |
| 121 | V | A | 0.0000 | |
| 122 | S | A | -0.8482 | |
| 123 | S | A | -0.6071 | |
| 124 | A | A | -0.5002 | |
| 125 | S | A | -0.6419 | |
| 126 | T | A | -0.7655 | |
| 127 | K | A | -1.7312 | |
| 128 | G | A | -1.7074 | |
| 129 | P | A | -0.9136 | |
| 130 | S | A | -0.4580 | |
| 131 | V | A | 0.0000 | |
| 132 | F | A | 0.0000 | |
| 133 | P | A | -1.3398 | |
| 134 | L | A | 0.0000 | |
| 135 | A | A | 0.0000 | |
| 136 | P | A | 0.0000 | |
| 137 | S | A | -0.5473 | |
| 138 | S | A | -0.7374 | |
| 139 | K | A | -0.7706 | |
| 140 | S | A | -0.7902 | |
| 141 | T | A | -0.8185 | |
| 142 | S | A | -0.7720 | |
| 143 | G | A | -0.9789 | |
| 144 | G | A | -0.9090 | |
| 145 | T | A | -0.6369 | |
| 146 | A | A | 0.0000 | |
| 147 | A | A | 0.0000 | |
| 148 | L | A | 0.0000 | |
| 149 | G | A | 0.0000 | |
| 150 | C | A | 0.0000 | |
| 151 | L | A | 0.0000 | |
| 152 | V | A | 0.0000 | |
| 153 | K | A | -0.4476 | |
| 154 | D | A | -0.7863 | |
| 155 | Y | A | 0.0000 | |
| 156 | F | A | 0.0000 | |
| 157 | P | A | 0.0000 | |
| 158 | E | A | -0.6656 | |
| 159 | P | A | -1.0260 | |
| 160 | V | A | 0.0000 | |
| 161 | T | A | -0.9010 | |
| 162 | V | A | 0.0000 | |
| 163 | S | A | -0.5054 | |
| 164 | W | A | 0.0000 | |
| 165 | N | A | -0.9145 | |
| 166 | S | A | -0.7409 | |
| 167 | G | A | -0.4108 | |
| 168 | A | A | -0.1909 | |
| 169 | L | A | 0.0731 | |
| 170 | T | A | -0.0996 | |
| 171 | S | A | -0.1170 | |
| 172 | G | A | -0.2003 | |
| 173 | V | A | 0.2212 | |
| 174 | H | A | -0.2237 | |
| 175 | T | A | -0.1876 | |
| 176 | F | A | 0.0000 | |
| 177 | P | A | -0.3294 | |
| 178 | A | A | 0.1106 | |
| 179 | V | A | 0.3100 | |
| 180 | L | A | 0.7419 | |
| 181 | Q | A | -0.1176 | |
| 182 | S | A | -0.3628 | |
| 183 | S | A | -0.2683 | |
| 184 | G | A | -0.1174 | |
| 185 | L | A | -0.1376 | |
| 186 | Y | A | 0.0000 | |
| 187 | S | A | -0.0521 | |
| 188 | L | A | 0.0000 | |
| 189 | S | A | 0.0000 | |
| 190 | S | A | 0.0000 | |
| 191 | V | A | 0.0000 | |
| 192 | V | A | 0.0000 | |
| 193 | T | A | -0.1836 | |
| 194 | V | A | 0.0000 | |
| 195 | P | A | -0.5919 | |
| 196 | S | A | 0.0000 | |
| 197 | S | A | -0.8824 | |
| 198 | S | A | -0.7059 | |
| 199 | L | A | -1.0279 | |
| 200 | G | A | -1.1491 | |
| 201 | T | A | -0.8231 | |
| 202 | Q | A | -1.5387 | |
| 203 | T | A | -1.5462 | |
| 204 | Y | A | 0.0000 | |
| 205 | I | A | -1.4918 | |
| 206 | C | A | 0.0000 | |
| 207 | N | A | -1.7774 | |
| 208 | V | A | 0.0000 | |
| 209 | N | A | -2.3243 | |
| 210 | H | A | 0.0000 | |
| 211 | K | A | -2.8498 | |
| 212 | P | A | -1.7207 | |
| 213 | S | A | -2.0389 | |
| 214 | N | A | -2.6926 | |
| 215 | T | A | -2.2545 | |
| 216 | K | A | -2.8037 | |
| 217 | V | A | -1.7627 | |
| 218 | D | A | -2.8597 | |
| 219 | K | A | -2.5368 | |
| 220 | K | A | -2.8694 | |
| 221 | V | A | 0.0000 | |
| 222 | E | A | -2.7260 | |
| 223 | P | A | -1.7595 | |
| 224 | K | A | -1.3097 | |
| 225 | S | A | -1.2467 | |
| 226 | C | A | -1.4424 | |
| 227 | D | A | -2.7430 | |
| 228 | K | A | -3.0749 | |
| 229 | T | A | -1.9693 | |
| 230 | H | A | -2.1314 | |
| 231 | T | A | -0.9995 | |
| 232 | C | A | 0.5217 | |
| 233 | P | A | 0.1909 | |
| 234 | P | A | -0.0768 | |
| 235 | C | A | -0.0236 | |
| 236 | P | A | -0.1927 | |
| 237 | A | A | -0.9574 | |
| 238 | P | A | -1.2843 | |
| 239 | E | A | -1.4982 | |
| 240 | L | A | 0.3639 | |
| 241 | L | A | 0.2783 | |
| 242 | G | A | -0.3436 | |
| 243 | G | A | -0.6063 | |
| 244 | P | A | 0.0000 | |
| 245 | S | A | 0.0401 | |
| 246 | V | A | 0.0000 | |
| 247 | F | A | 1.1669 | |
| 248 | L | A | 0.0000 | |
| 249 | F | A | 1.5068 | |
| 250 | P | A | -0.0330 | |
| 251 | P | A | -1.0953 | |
| 252 | K | A | -1.8933 | |
| 253 | P | A | -1.1541 | |
| 254 | K | A | -1.0758 | |
| 255 | D | A | 0.0000 | |
| 256 | T | A | 0.0000 | |
| 257 | L | A | 0.0000 | |
| 258 | M | A | 0.0890 | |
| 259 | I | A | 1.2428 | |
| 260 | S | A | -0.1426 | |
| 261 | R | A | -1.4604 | |
| 262 | T | A | -0.7574 | |
| 263 | P | A | 0.0000 | |
| 264 | E | A | -1.2404 | |
| 265 | V | A | 0.0000 | |
| 266 | T | A | 0.2675 | |
| 267 | C | A | 0.0000 | |
| 268 | V | A | 0.8209 | |
| 269 | V | A | 0.0000 | |
| 270 | V | A | -0.2881 | |
| 271 | D | A | -0.8959 | |
| 272 | V | A | 0.0000 | |
| 273 | S | A | -2.2113 | |
| 274 | H | A | -2.7080 | |
| 275 | E | A | -3.1972 | |
| 276 | D | A | -2.6143 | |
| 277 | P | A | -2.4154 | |
| 278 | E | A | -2.6375 | |
| 279 | V | A | -1.7540 | |
| 280 | K | A | -2.1738 | |
| 281 | F | A | -1.2132 | |
| 282 | N | A | -1.4757 | |
| 283 | W | A | 0.0000 | |
| 284 | Y | A | -0.4611 | |
| 285 | V | A | -0.4299 | |
| 286 | D | A | -1.2772 | |
| 287 | G | A | -0.3468 | |
| 288 | V | A | 1.0131 | |
| 289 | E | A | -0.3453 | |
| 290 | V | A | -0.6430 | |
| 291 | H | A | -1.9104 | |
| 292 | N | A | -2.1225 | |
| 293 | A | A | -1.7944 | |
| 294 | K | A | -2.3664 | |
| 295 | T | A | -1.8795 | |
| 296 | K | A | -2.2786 | |
| 297 | P | A | -2.2963 | |
| 298 | R | A | -3.4871 | |
| 299 | E | A | -4.0032 | |
| 300 | E | A | -3.5771 | |
| 301 | Q | A | -1.9719 | |
| 302 | Y | A | 0.2590 | |
| 303 | N | A | -0.6083 | |
| 304 | S | A | -1.1463 | |
| 305 | T | A | 0.0000 | |
| 306 | Y | A | 0.0000 | |
| 307 | R | A | -2.3685 | |
| 308 | V | A | 0.0000 | |
| 309 | V | A | -1.0148 | |
| 310 | S | A | 0.0000 | |
| 311 | V | A | -0.7730 | |
| 312 | L | A | 0.0000 | |
| 313 | T | A | -0.7246 | |
| 314 | V | A | 0.0000 | |
| 315 | L | A | 0.6058 | |
| 316 | H | A | -0.3751 | |
| 317 | Q | A | -1.3628 | |
| 318 | D | A | -1.2724 | |
| 319 | W | A | 0.0000 | |
| 320 | L | A | -1.3469 | |
| 321 | N | A | -2.2006 | |
| 322 | G | A | -1.9831 | |
| 323 | K | A | -2.2075 | |
| 324 | E | A | -2.1227 | |
| 325 | Y | A | 0.0000 | |
| 326 | K | A | -1.2103 | |
| 327 | C | A | 0.0000 | |
| 328 | K | A | -1.5647 | |
| 329 | V | A | 0.0000 | |
| 330 | S | A | -1.4318 | |
| 331 | N | A | -1.8026 | |
| 332 | K | A | -2.6096 | |
| 333 | A | A | -1.9116 | |
| 334 | L | A | -0.6023 | |
| 335 | P | A | -0.5798 | |
| 336 | A | A | -0.5294 | |
| 337 | P | A | -0.9344 | |
| 338 | I | A | -0.9025 | |
| 339 | E | A | -2.2110 | |
| 340 | K | A | -1.3780 | |
| 341 | T | A | -0.9505 | |
| 342 | I | A | -0.1029 | |
| 343 | S | A | -1.0662 | |
| 344 | K | A | 0.0000 | |
| 345 | A | A | -1.0901 | |
| 346 | K | A | -2.0413 | |
| 347 | G | A | -1.7201 | |
| 348 | Q | A | -1.8362 | |
| 349 | P | A | -1.6692 | |
| 350 | R | A | -1.8082 | |
| 351 | E | A | -2.3519 | |
| 352 | P | A | 0.0000 | |
| 353 | Q | A | -1.1106 | |
| 354 | V | A | 0.0000 | |
| 355 | Y | A | 0.0000 | |
| 356 | T | A | 0.0000 | |
| 357 | L | A | 0.0000 | |
| 358 | P | A | -0.5015 | |
| 359 | P | A | -0.6925 | |
| 360 | S | A | 0.0000 | |
| 361 | R | A | -2.4517 | |
| 362 | D | A | -1.4951 | |
| 363 | E | A | 0.0000 | |
| 364 | L | A | -1.4080 | |
| 365 | T | A | -1.0379 | |
| 366 | K | A | -1.6347 | |
| 367 | N | A | -2.2204 | |
| 368 | Q | A | -2.1619 | |
| 369 | V | A | 0.0000 | |
| 370 | S | A | 0.0000 | |
| 371 | L | A | 0.0000 | |
| 372 | T | A | 0.0000 | |
| 373 | C | A | 0.0000 | |
| 374 | L | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | K | A | 0.0000 | |
| 377 | G | A | -0.8815 | |
| 378 | F | A | 0.0000 | |
| 379 | Y | A | -0.8449 | |
| 380 | P | A | 0.0000 | |
| 381 | S | A | -0.1066 | |
| 382 | D | A | -0.6419 | |
| 383 | I | A | 0.0000 | |
| 384 | A | A | -0.5203 | |
| 385 | V | A | -0.4617 | |
| 386 | E | A | -1.4542 | |
| 387 | W | A | 0.0000 | |
| 388 | E | A | -1.7376 | |
| 389 | S | A | 0.0000 | |
| 390 | N | A | -1.7246 | |
| 391 | G | A | -1.7219 | |
| 392 | Q | A | -2.3027 | |
| 393 | P | A | -2.0370 | |
| 394 | E | A | -1.9531 | |
| 395 | N | A | -2.2303 | |
| 396 | N | A | -1.7394 | |
| 397 | Y | A | -1.2171 | |
| 398 | K | A | -1.0966 | |
| 399 | T | A | -0.4889 | |
| 400 | T | A | 0.0000 | |
| 401 | P | A | -0.0860 | |
| 402 | P | A | 0.3680 | |
| 403 | V | A | 1.0380 | |
| 404 | L | A | 1.3445 | |
| 405 | D | A | 0.0000 | |
| 406 | S | A | -0.8555 | |
| 407 | D | A | -1.7983 | |
| 408 | G | A | -0.8967 | |
| 409 | S | A | 0.0000 | |
| 410 | F | A | 0.5603 | |
| 411 | F | A | 0.0000 | |
| 412 | L | A | 0.0000 | |
| 413 | Y | A | 0.0000 | |
| 414 | S | A | 0.0000 | |
| 415 | K | A | 0.0000 | |
| 416 | L | A | 0.0000 | |
| 417 | T | A | -0.9876 | |
| 418 | V | A | 0.0000 | |
| 419 | D | A | -2.2892 | |
| 420 | K | A | -2.2589 | |
| 421 | S | A | -1.9605 | |
| 422 | R | A | -1.6886 | |
| 423 | W | A | 0.0000 | |
| 424 | Q | A | -2.1778 | |
| 425 | Q | A | -2.1262 | |
| 426 | G | A | -1.4339 | |
| 427 | N | A | -0.7173 | |
| 428 | V | A | 0.3453 | |
| 429 | F | A | 0.0000 | |
| 430 | S | A | 0.0000 | |
| 431 | C | A | 0.0000 | |
| 432 | S | A | 0.0000 | |
| 433 | V | A | 0.0000 | |
| 434 | M | A | 0.0000 | |
| 435 | H | A | 0.0000 | |
| 436 | E | A | -1.0912 | |
| 437 | A | A | -1.4210 | |
| 438 | L | A | -1.3498 | |
| 439 | H | A | -1.7405 | |
| 440 | N | A | -1.6580 | |
| 441 | H | A | -1.1504 | |
| 442 | Y | A | -0.3266 | |
| 443 | T | A | -0.5156 | |
| 444 | Q | A | -0.7558 | |
| 445 | K | A | -0.9187 | |
| 446 | S | A | -0.4469 | |
| 447 | L | A | 0.0000 | |
| 448 | S | A | -0.0924 | |
| 449 | L | A | -0.6424 | |
| 450 | S | A | -0.8423 | |
| 451 | P | A | -1.2178 | |
| 452 | G | A | -1.9285 | |
| 453 | K | A | -2.4226 | |
| 454 | G | A | -1.8556 | |
| 455 | G | A | -1.3293 | |
| 456 | G | A | -1.7377 | |
| 457 | G | A | -2.1742 | |
| 458 | S | A | 0.0000 | |
| 459 | E | A | -1.6184 | |
| 460 | I | A | 0.0000 | |
| 461 | V | A | -0.0243 | |
| 462 | L | A | 0.0000 | |
| 463 | T | A | -0.9887 | |
| 464 | Q | A | 0.0000 | |
| 465 | S | A | -0.9384 | |
| 466 | P | A | -0.5379 | |
| 467 | G | A | -0.8797 | |
| 468 | T | A | -0.4818 | |
| 469 | L | A | -0.3314 | |
| 470 | S | A | -0.7950 | |
| 471 | L | A | -1.1646 | |
| 472 | S | A | -1.6357 | |
| 473 | P | A | -1.9757 | |
| 474 | G | A | -2.4143 | |
| 475 | E | A | -2.8865 | |
| 476 | R | A | -3.2484 | |
| 477 | A | A | 0.0000 | |
| 478 | T | A | -0.5797 | |
| 479 | L | A | 0.0000 | |
| 480 | S | A | -1.0153 | |
| 481 | C | A | 0.0000 | |
| 482 | R | A | -2.5662 | |
| 483 | A | A | 0.0000 | |
| 484 | S | A | -1.3874 | |
| 485 | Q | A | -2.0159 | |
| 486 | R | A | -1.8786 | |
| 487 | V | A | 0.0000 | |
| 488 | S | A | -0.4143 | |
| 489 | S | A | 0.0000 | |
| 490 | S | A | 0.0000 | |
| 491 | Y | A | 0.0000 | |
| 492 | L | A | 0.0000 | |
| 493 | A | A | 0.0000 | |
| 494 | W | A | 0.0000 | |
| 495 | Y | A | 0.0000 | |
| 496 | Q | A | 0.0000 | |
| 497 | Q | A | 0.0000 | |
| 498 | K | A | 0.0000 | |
| 499 | P | A | -0.9533 | |
| 500 | G | A | -1.3191 | |
| 501 | Q | A | -1.7886 | |
| 502 | A | A | -1.0669 | |
| 503 | P | A | 0.0000 | |
| 504 | R | A | -0.5698 | |
| 505 | L | A | 0.0000 | |
| 506 | L | A | 0.0000 | |
| 507 | I | A | 0.0000 | |
| 508 | Y | A | 0.0000 | |
| 509 | D | A | -0.4658 | |
| 510 | A | A | 0.0000 | |
| 511 | S | A | -0.6722 | |
| 512 | S | A | 0.0000 | |
| 513 | R | A | -1.6965 | |
| 514 | A | A | -0.9892 | |
| 515 | T | A | -0.8718 | |
| 516 | G | A | -1.3013 | |
| 517 | I | A | 0.0000 | |
| 518 | P | A | -1.3634 | |
| 519 | D | A | -2.2814 | |
| 520 | R | A | -2.1554 | |
| 521 | F | A | 0.0000 | |
| 522 | S | A | -1.0373 | |
| 523 | G | A | -0.6053 | |
| 524 | S | A | -0.7070 | |
| 525 | G | A | -1.1125 | |
| 526 | S | A | -1.1142 | |
| 527 | G | A | -1.3512 | |
| 528 | T | A | -1.9615 | |
| 529 | D | A | -2.3757 | |
| 530 | F | A | 0.0000 | |
| 531 | T | A | -0.8427 | |
| 532 | L | A | 0.0000 | |
| 533 | T | A | -0.8509 | |
| 534 | I | A | 0.0000 | |
| 535 | S | A | -2.4315 | |
| 536 | R | A | -3.3965 | |
| 537 | L | A | 0.0000 | |
| 538 | E | A | -2.4147 | |
| 539 | P | A | -1.6338 | |
| 540 | E | A | -1.8477 | |
| 541 | D | A | 0.0000 | |
| 542 | F | A | 0.0000 | |
| 543 | A | A | 0.0000 | |
| 544 | V | A | -0.1710 | |
| 545 | Y | A | 0.0000 | |
| 546 | Y | A | 0.0000 | |
| 547 | C | A | 0.0000 | |
| 548 | Q | A | 0.0000 | |
| 549 | Q | A | 0.0000 | |
| 550 | Y | A | 0.0000 | |
| 551 | G | A | -0.2532 | |
| 552 | S | A | -0.1026 | |
| 553 | L | A | 0.2640 | |
| 554 | P | A | -0.2828 | |
| 555 | W | A | 0.0000 | |
| 556 | T | A | 0.0000 | |
| 557 | F | A | -0.0917 | |
| 558 | G | A | 0.0000 | |
| 559 | Q | A | -1.5732 | |
| 560 | G | A | 0.0000 | |
| 561 | T | A | 0.0000 | |
| 562 | K | A | -0.7592 | |
| 563 | V | A | 0.0000 | |
| 564 | E | A | -0.9005 | |
| 565 | I | A | -0.9877 | |
| 566 | K | A | -1.9234 | |
| 567 | G | A | -1.5121 | |
| 568 | G | A | -1.3634 | |
| 569 | G | A | -1.0605 | |
| 570 | G | A | -0.9249 | |
| 571 | S | A | -0.9228 | |
| 572 | G | A | -1.1046 | |
| 573 | G | A | -1.1623 | |
| 574 | G | A | -1.1393 | |
| 575 | G | A | -1.2645 | |
| 576 | S | A | -1.0589 | |
| 577 | G | A | -1.2142 | |
| 578 | G | A | -1.2330 | |
| 579 | G | A | -1.4858 | |
| 580 | G | A | -1.4391 | |
| 581 | S | A | -1.5869 | |
| 582 | E | A | -2.3855 | |
| 583 | V | A | -1.4686 | |
| 584 | Q | A | -1.4284 | |
| 585 | L | A | 0.0000 | |
| 586 | V | A | 0.7253 | |
| 587 | E | A | 0.0000 | |
| 588 | S | A | -0.2734 | |
| 589 | G | A | -0.5681 | |
| 590 | G | A | 0.0745 | |
| 591 | G | A | 0.6319 | |
| 592 | L | A | 1.2869 | |
| 593 | V | A | 0.0000 | |
| 594 | Q | A | -1.4423 | |
| 595 | P | A | -1.7286 | |
| 596 | G | A | -1.5684 | |
| 597 | G | A | -1.1022 | |
| 598 | S | A | -1.5591 | |
| 599 | L | A | -1.0896 | |
| 600 | R | A | -2.2635 | |
| 601 | L | A | 0.0000 | |
| 602 | S | A | -0.4531 | |
| 603 | C | A | 0.0000 | |
| 604 | A | A | -0.1374 | |
| 605 | A | A | 0.0000 | |
| 606 | S | A | -1.0484 | |
| 607 | G | A | -1.2054 | |
| 608 | F | A | -0.6558 | |
| 609 | T | A | -0.4724 | |
| 610 | F | A | 0.0000 | |
| 611 | S | A | -1.0361 | |
| 612 | R | A | -1.0753 | |
| 613 | Y | A | -0.3045 | |
| 614 | W | A | 0.0000 | |
| 615 | M | A | 0.0000 | |
| 616 | S | A | 0.0000 | |
| 617 | W | A | 0.0000 | |
| 618 | V | A | 0.0000 | |
| 619 | R | A | 0.0000 | |
| 620 | Q | A | -0.6550 | |
| 621 | A | A | -1.0622 | |
| 622 | P | A | -0.8780 | |
| 623 | G | A | -1.4627 | |
| 624 | K | A | -2.3733 | |
| 625 | G | A | -1.5580 | |
| 626 | L | A | 0.0000 | |
| 627 | E | A | -0.8970 | |
| 628 | W | A | 0.0000 | |
| 629 | V | A | 0.0000 | |
| 630 | A | A | 0.0000 | |
| 631 | N | A | 0.0000 | |
| 632 | I | A | 0.0000 | |
| 633 | K | A | 0.0000 | |
| 634 | Q | A | 0.0000 | |
| 635 | D | A | 0.0000 | |
| 636 | G | A | 0.0000 | |
| 637 | S | A | 0.0000 | |
| 638 | E | A | 0.0000 | |
| 639 | K | A | -0.4786 | |
| 640 | Y | A | -0.1915 | |
| 641 | Y | A | -0.6238 | |
| 642 | V | A | -1.0979 | |
| 643 | D | A | -2.5040 | |
| 644 | S | A | -1.7035 | |
| 645 | V | A | 0.0000 | |
| 646 | K | A | -2.4778 | |
| 647 | G | A | -1.8177 | |
| 648 | R | A | -1.5979 | |
| 649 | F | A | 0.0000 | |
| 650 | T | A | -1.1234 | |
| 651 | I | A | 0.0000 | |
| 652 | S | A | -0.3991 | |
| 653 | R | A | 0.0000 | |
| 654 | D | A | -1.2873 | |
| 655 | N | A | -1.5240 | |
| 656 | A | A | -1.2506 | |
| 657 | K | A | -2.1742 | |
| 658 | N | A | -1.5443 | |
| 659 | S | A | 0.0000 | |
| 660 | L | A | 0.0000 | |
| 661 | Y | A | -0.5936 | |
| 662 | L | A | 0.0000 | |
| 663 | Q | A | -1.9397 | |
| 664 | M | A | 0.0000 | |
| 665 | N | A | -2.1103 | |
| 666 | S | A | -1.5059 | |
| 667 | L | A | 0.0000 | |
| 668 | R | A | -2.4359 | |
| 669 | A | A | -1.7997 | |
| 670 | E | A | -2.2701 | |
| 671 | D | A | 0.0000 | |
| 672 | T | A | -0.4393 | |
| 673 | A | A | 0.0000 | |
| 674 | V | A | 0.5538 | |
| 675 | Y | A | 0.0000 | |
| 676 | Y | A | 0.0000 | |
| 677 | C | A | 0.0000 | |
| 678 | A | A | 0.0000 | |
| 679 | R | A | 0.0000 | |
| 680 | E | A | 0.0000 | |
| 681 | G | A | 0.0000 | |
| 682 | G | A | -0.1152 | |
| 683 | W | A | 0.0008 | |
| 684 | F | A | 0.1060 | |
| 685 | G | A | 0.0000 | |
| 686 | E | A | -0.0990 | |
| 687 | L | A | 0.1491 | |
| 688 | A | A | 0.0000 | |
| 689 | F | A | 0.0000 | |
| 690 | D | A | -0.0873 | |
| 691 | Y | A | -0.0894 | |
| 692 | W | A | -0.2279 | |
| 693 | G | A | 0.0000 | |
| 694 | Q | A | -1.2305 | |
| 695 | G | A | 0.0000 | |
| 696 | T | A | 0.4627 | |
| 697 | L | A | 1.4924 | |
| 698 | V | A | 0.0000 | |
| 699 | T | A | 0.2191 | |
| 700 | V | A | 0.0000 | |
| 701 | S | A | -0.8459 | |
| 702 | S | A | -0.6097 | |
| 1 | D | B | -2.0685 | |
| 2 | I | B | 0.0000 | |
| 3 | Q | B | -2.0350 | |
| 4 | M | B | 0.0000 | |
| 5 | T | B | -0.9125 | |
| 6 | Q | B | 0.0000 | |
| 7 | S | B | -0.6170 | |
| 8 | P | B | -0.5086 | |
| 9 | S | B | -0.8046 | |
| 10 | S | B | -0.9199 | |
| 11 | L | B | -0.3304 | |
| 12 | S | B | -0.5661 | |
| 13 | A | B | 0.0000 | |
| 14 | S | B | -0.6729 | |
| 15 | V | B | -0.1405 | |
| 16 | G | B | -0.9651 | |
| 17 | D | B | -1.7695 | |
| 18 | R | B | -2.3668 | |
| 19 | V | B | 0.0000 | |
| 20 | T | B | -0.5815 | |
| 21 | I | B | 0.0000 | |
| 22 | T | B | -0.6144 | |
| 23 | C | B | 0.0000 | |
| 24 | S | B | -1.5251 | |
| 25 | A | B | 0.0000 | |
| 26 | S | B | -2.0619 | |
| 27 | Q | B | -2.8644 | |
| 28 | D | B | -2.8066 | |
| 29 | I | B | 0.0000 | |
| 30 | S | B | -1.1408 | |
| 31 | N | B | -0.5171 | |
| 32 | Y | B | 0.2843 | |
| 33 | L | B | 0.0000 | |
| 34 | N | B | 0.0000 | |
| 35 | W | B | 0.0000 | |
| 36 | Y | B | 0.0000 | |
| 37 | Q | B | 0.0000 | |
| 38 | Q | B | -1.5610 | |
| 39 | K | B | -2.0597 | |
| 40 | P | B | -1.6110 | |
| 41 | G | B | -1.7806 | |
| 42 | K | B | -2.7431 | |
| 43 | A | B | -1.8056 | |
| 44 | P | B | 0.0000 | |
| 45 | K | B | -2.0493 | |
| 46 | V | B | 0.0000 | |
| 47 | L | B | 0.0000 | |
| 48 | I | B | 0.0000 | |
| 49 | Y | B | 0.5509 | |
| 50 | F | B | 0.7890 | |
| 51 | T | B | 0.0000 | |
| 52 | S | B | 0.0062 | |
| 53 | S | B | 0.2330 | |
| 54 | L | B | 0.2514 | |
| 55 | H | B | -0.3179 | |
| 56 | S | B | -0.4049 | |
| 57 | G | B | -0.5175 | |
| 58 | V | B | -0.3957 | |
| 59 | P | B | -0.3922 | |
| 60 | S | B | -0.4401 | |
| 61 | R | B | -0.7011 | |
| 62 | F | B | 0.0000 | |
| 63 | S | B | -0.2473 | |
| 64 | G | B | 0.0000 | |
| 65 | S | B | -0.6762 | |
| 66 | G | B | -1.1399 | |
| 67 | S | B | -1.2385 | |
| 68 | G | B | -1.7892 | |
| 69 | T | B | -2.1756 | |
| 70 | D | B | -2.5087 | |
| 71 | F | B | 0.0000 | |
| 72 | T | B | -0.6646 | |
| 73 | L | B | 0.0000 | |
| 74 | T | B | -0.5485 | |
| 75 | I | B | 0.0000 | |
| 76 | S | B | -1.3120 | |
| 77 | S | B | -1.2548 | |
| 78 | L | B | 0.0000 | |
| 79 | Q | B | -1.1951 | |
| 80 | P | B | -1.0156 | |
| 81 | E | B | -1.9348 | |
| 82 | D | B | 0.0000 | |
| 83 | F | B | -0.5250 | |
| 84 | A | B | 0.0000 | |
| 85 | T | B | 0.0000 | |
| 86 | Y | B | 0.0000 | |
| 87 | Y | B | 0.0000 | |
| 88 | C | B | 0.0000 | |
| 89 | Q | B | 0.0000 | |
| 90 | Q | B | 0.0000 | |
| 91 | Y | B | 0.0000 | |
| 92 | S | B | -0.1391 | |
| 93 | T | B | 0.1064 | |
| 94 | V | B | 0.7825 | |
| 95 | P | B | 0.1933 | |
| 96 | W | B | 0.0000 | |
| 97 | T | B | 0.0000 | |
| 98 | F | B | -0.5811 | |
| 99 | G | B | 0.0000 | |
| 100 | Q | B | -1.7859 | |
| 101 | G | B | 0.0000 | |
| 102 | T | B | 0.0000 | |
| 103 | K | B | -1.3597 | |
| 104 | V | B | 0.0000 | |
| 105 | E | B | 0.0000 | |
| 106 | I | B | -0.6575 | |
| 107 | K | B | -1.2754 | |
| 108 | R | B | -1.4400 | |
| 109 | T | B | 0.0148 | |
| 110 | V | B | 1.0461 | |
| 111 | A | B | 0.4267 | |
| 112 | A | B | 0.0704 | |
| 113 | P | B | -0.2936 | |
| 114 | S | B | -0.2070 | |
| 115 | V | B | 0.0000 | |
| 116 | F | B | 0.0000 | |
| 117 | I | B | 0.0000 | |
| 118 | F | B | 0.0000 | |
| 119 | P | B | 0.0000 | |
| 120 | P | B | -0.6688 | |
| 121 | S | B | -1.7407 | |
| 122 | D | B | -3.0563 | |
| 123 | E | B | -3.1867 | |
| 124 | Q | B | 0.0000 | |
| 125 | L | B | -2.0916 | |
| 126 | K | B | -2.7800 | |
| 127 | S | B | -1.6860 | |
| 128 | G | B | -1.2343 | |
| 129 | T | B | -1.0897 | |
| 130 | A | B | 0.0000 | |
| 131 | S | B | 0.0000 | |
| 132 | V | B | 0.0000 | |
| 133 | V | B | 0.0000 | |
| 134 | C | B | 0.0000 | |
| 135 | L | B | 0.0000 | |
| 136 | L | B | 0.0000 | |
| 137 | N | B | -0.4045 | |
| 138 | N | B | -0.9046 | |
| 139 | F | B | 0.0000 | |
| 140 | Y | B | 0.0000 | |
| 141 | P | B | -1.1410 | |
| 142 | R | B | -2.0562 | |
| 143 | E | B | -2.7874 | |
| 144 | A | B | -2.0683 | |
| 145 | K | B | -2.4758 | |
| 146 | V | B | 0.0000 | |
| 147 | Q | B | -0.9364 | |
| 148 | W | B | 0.0000 | |
| 149 | K | B | -0.4853 | |
| 150 | V | B | 0.0000 | |
| 151 | D | B | -1.6236 | |
| 152 | N | B | -1.4408 | |
| 153 | A | B | -0.1679 | |
| 154 | L | B | 0.7798 | |
| 155 | Q | B | -0.2949 | |
| 156 | S | B | -0.7957 | |
| 157 | G | B | -1.3591 | |
| 158 | N | B | -1.7456 | |
| 159 | S | B | -1.4440 | |
| 160 | Q | B | -1.3418 | |
| 161 | E | B | -1.3052 | |
| 162 | S | B | -0.3230 | |
| 163 | V | B | -0.2708 | |
| 164 | T | B | 0.0000 | |
| 165 | E | B | -2.1920 | |
| 166 | Q | B | -1.9633 | |
| 167 | D | B | -2.2912 | |
| 168 | S | B | -1.8699 | |
| 169 | K | B | -2.4263 | |
| 170 | D | B | -2.1066 | |
| 171 | S | B | 0.0000 | |
| 172 | T | B | 0.0000 | |
| 173 | Y | B | 0.0000 | |
| 174 | S | B | 0.0000 | |
| 175 | L | B | 0.0000 | |
| 176 | S | B | 0.0000 | |
| 177 | S | B | 0.0000 | |
| 178 | T | B | -0.6759 | |
| 179 | L | B | 0.0000 | |
| 180 | T | B | -0.5568 | |
| 181 | L | B | -0.3863 | |
| 182 | S | B | -0.8254 | |
| 183 | K | B | -1.7650 | |
| 184 | A | B | -1.2955 | |
| 185 | D | B | -1.8560 | |
| 186 | Y | B | -1.8199 | |
| 187 | E | B | -2.9104 | |
| 188 | K | B | -3.2847 | |
| 189 | H | B | -2.6604 | |
| 190 | K | B | -3.3767 | |
| 191 | V | B | -2.0509 | |
| 192 | Y | B | 0.0000 | |
| 193 | A | B | 0.0000 | |
| 194 | C | B | 0.0000 | |
| 195 | E | B | -0.6962 | |
| 196 | V | B | 0.0000 | |
| 197 | T | B | -1.2214 | |
| 198 | H | B | 0.0000 | |
| 199 | Q | B | -1.6987 | |
| 200 | G | B | -0.4745 | |
| 201 | L | B | -0.1890 | |
| 202 | S | B | -0.4514 | |
| 203 | S | B | -0.4422 | |
| 204 | P | B | -0.4111 | |
| 205 | V | B | -0.0633 | |
| 206 | T | B | -0.5183 | |
| 207 | K | B | -0.7576 | |
| 208 | S | B | -0.7404 | |
| 209 | F | B | -1.1226 | |
| 210 | N | B | -2.2716 | |
| 211 | R | B | -3.2058 | |
| 212 | G | B | -2.5441 | |
| 213 | E | B | -2.7331 | |
| 214 | C | B | -1.4790 | |
| 1 | E | C | -1.6100 | |
| 2 | V | C | -0.3057 | |
| 3 | Q | C | -0.3201 | |
| 4 | L | C | 0.0000 | |
| 5 | V | C | 0.7150 | |
| 6 | E | C | 0.0000 | |
| 7 | S | C | -0.5456 | |
| 8 | G | C | -0.6783 | |
| 9 | G | C | -0.1744 | |
| 10 | G | C | 0.1902 | |
| 11 | L | C | 0.8697 | |
| 12 | V | C | -0.1123 | |
| 13 | Q | C | -1.3503 | |
| 14 | P | C | -1.4582 | |
| 15 | G | C | -1.3031 | |
| 16 | G | C | -0.9182 | |
| 17 | S | C | -1.1877 | |
| 18 | L | C | -0.9567 | |
| 19 | R | C | -2.1459 | |
| 20 | L | C | 0.0000 | |
| 21 | S | C | -0.4645 | |
| 22 | C | C | 0.0000 | |
| 23 | A | C | -0.1171 | |
| 24 | A | C | 0.0000 | |
| 25 | S | C | -0.5448 | |
| 26 | G | C | -0.7426 | |
| 27 | Y | C | -0.2340 | |
| 28 | T | C | 0.0157 | |
| 29 | F | C | 0.0000 | |
| 30 | T | C | 0.4230 | |
| 31 | N | C | 0.1643 | |
| 32 | Y | C | 0.4354 | |
| 33 | G | C | 0.0000 | |
| 34 | M | C | 0.0000 | |
| 35 | N | C | 0.0000 | |
| 36 | W | C | 0.0000 | |
| 37 | V | C | 0.0000 | |
| 38 | R | C | -0.6131 | |
| 39 | Q | C | -0.9223 | |
| 40 | A | C | -1.2242 | |
| 41 | P | C | -1.2639 | |
| 42 | G | C | -1.4934 | |
| 43 | K | C | -2.4390 | |
| 44 | G | C | -1.7059 | |
| 45 | L | C | 0.0000 | |
| 46 | E | C | -1.2778 | |
| 47 | W | C | 0.0000 | |
| 48 | V | C | 0.0000 | |
| 49 | G | C | 0.0000 | |
| 50 | W | C | -0.1869 | |
| 51 | I | C | 0.0000 | |
| 52 | N | C | -0.4137 | |
| 53 | T | C | 0.0000 | |
| 54 | Y | C | 0.8326 | |
| 55 | T | C | -0.1505 | |
| 56 | G | C | -0.8680 | |
| 57 | E | C | -1.8081 | |
| 58 | P | C | -1.2645 | |
| 59 | T | C | -0.5454 | |
| 60 | Y | C | -0.9362 | |
| 61 | A | C | 0.0000 | |
| 62 | A | C | -1.4746 | |
| 63 | D | C | -2.6055 | |
| 64 | F | C | 0.0000 | |
| 65 | K | C | -3.1642 | |
| 66 | R | C | -3.2104 | |
| 67 | R | C | -2.2638 | |
| 68 | F | C | 0.0000 | |
| 69 | T | C | -1.2685 | |
| 70 | F | C | 0.0000 | |
| 71 | S | C | -0.5900 | |
| 72 | L | C | -0.4766 | |
| 73 | D | C | -1.1617 | |
| 74 | T | C | -0.8192 | |
| 75 | S | C | -1.2242 | |
| 76 | K | C | -2.0058 | |
| 77 | S | C | -1.0840 | |
| 78 | T | C | 0.0000 | |
| 79 | A | C | 0.0000 | |
| 80 | Y | C | 0.0000 | |
| 81 | L | C | 0.0000 | |
| 82 | Q | C | -1.6059 | |
| 83 | M | C | 0.0000 | |
| 84 | N | C | -1.5815 | |
| 85 | S | C | -1.3293 | |
| 86 | L | C | 0.0000 | |
| 87 | R | C | -2.0922 | |
| 88 | A | C | -1.6285 | |
| 89 | E | C | -2.1815 | |
| 90 | D | C | 0.0000 | |
| 91 | T | C | -0.4981 | |
| 92 | A | C | 0.0000 | |
| 93 | V | C | 0.0935 | |
| 94 | Y | C | 0.0000 | |
| 95 | Y | C | 0.0000 | |
| 96 | C | C | 0.0000 | |
| 97 | A | C | 0.0000 | |
| 98 | K | C | 0.0000 | |
| 99 | Y | C | 0.0000 | |
| 100 | P | C | -0.0252 | |
| 101 | H | C | 0.0126 | |
| 102 | Y | C | 0.5609 | |
| 103 | Y | C | 0.3094 | |
| 104 | G | C | -0.2125 | |
| 105 | S | C | -0.3108 | |
| 106 | S | C | -0.2063 | |
| 107 | H | C | -0.0591 | |
| 108 | W | C | 0.0280 | |
| 109 | Y | C | 0.0000 | |
| 110 | F | C | 0.0000 | |
| 111 | D | C | -0.4560 | |
| 112 | V | C | 0.1321 | |
| 113 | W | C | -0.2271 | |
| 114 | G | C | 0.0000 | |
| 115 | Q | C | -1.2564 | |
| 116 | G | C | -0.7952 | |
| 117 | T | C | 0.0000 | |
| 118 | L | C | 0.5545 | |
| 119 | V | C | 0.0000 | |
| 120 | T | C | 0.0000 | |
| 121 | V | C | 0.0000 | |
| 122 | S | C | -0.7818 | |
| 123 | S | C | -0.8005 | |
| 124 | A | C | -0.5438 | |
| 125 | S | C | -0.7180 | |
| 126 | T | C | -1.0163 | |
| 127 | K | C | -1.9357 | |
| 128 | G | C | -1.8118 | |
| 129 | P | C | -0.9195 | |
| 130 | S | C | -0.7716 | |
| 131 | V | C | 0.0000 | |
| 132 | F | C | 0.0000 | |
| 133 | P | C | -1.0396 | |
| 134 | L | C | 0.0000 | |
| 135 | A | C | 0.0000 | |
| 136 | P | C | 0.0000 | |
| 137 | S | C | -0.9563 | |
| 138 | S | C | -1.2582 | |
| 139 | K | C | -1.8839 | |
| 140 | S | C | -1.0812 | |
| 141 | T | C | -0.9367 | |
| 142 | S | C | -1.0731 | |
| 143 | G | C | -0.8222 | |
| 144 | G | C | -0.6951 | |
| 145 | T | C | -0.4590 | |
| 146 | A | C | 0.0000 | |
| 147 | A | C | 0.0000 | |
| 148 | L | C | 0.0000 | |
| 149 | G | C | 0.0000 | |
| 150 | C | C | 0.0000 | |
| 151 | L | C | 0.0000 | |
| 152 | V | C | 0.0000 | |
| 153 | K | C | -0.2741 | |
| 154 | D | C | -0.6639 | |
| 155 | Y | C | 0.0000 | |
| 156 | F | C | 0.0000 | |
| 157 | P | C | 0.0000 | |
| 158 | E | C | -0.5857 | |
| 159 | P | C | -0.9346 | |
| 160 | V | C | -0.9462 | |
| 161 | T | C | -0.6049 | |
| 162 | V | C | -0.2083 | |
| 163 | S | C | -0.3158 | |
| 164 | W | C | 0.0000 | |
| 165 | N | C | -0.7737 | |
| 166 | S | C | -0.6073 | |
| 167 | G | C | -0.4814 | |
| 168 | A | C | -0.1737 | |
| 169 | L | C | -0.0562 | |
| 170 | T | C | -0.1326 | |
| 171 | S | C | -0.1915 | |
| 172 | G | C | -0.2826 | |
| 173 | V | C | 0.0782 | |
| 174 | H | C | -0.2146 | |
| 175 | T | C | -0.1361 | |
| 176 | F | C | 0.0000 | |
| 177 | P | C | -0.3995 | |
| 178 | A | C | 0.1671 | |
| 179 | V | C | 0.4634 | |
| 180 | L | C | 1.0606 | |
| 181 | Q | C | 0.1137 | |
| 182 | S | C | -0.2382 | |
| 183 | S | C | -0.2517 | |
| 184 | G | C | -0.0188 | |
| 185 | L | C | -0.0363 | |
| 186 | Y | C | 0.4326 | |
| 187 | S | C | 0.0000 | |
| 188 | L | C | 0.0000 | |
| 189 | S | C | 0.0000 | |
| 190 | S | C | 0.0000 | |
| 191 | V | C | 0.0000 | |
| 192 | V | C | 0.0000 | |
| 193 | T | C | -0.2075 | |
| 194 | V | C | 0.0000 | |
| 195 | P | C | -0.6051 | |
| 196 | S | C | -0.8212 | |
| 197 | S | C | -0.6545 | |
| 198 | S | C | -0.7356 | |
| 199 | L | C | 0.0000 | |
| 200 | G | C | -1.1579 | |
| 201 | T | C | -0.9491 | |
| 202 | Q | C | -1.4768 | |
| 203 | T | C | -1.0676 | |
| 204 | Y | C | 0.0000 | |
| 205 | I | C | -1.0777 | |
| 206 | C | C | 0.0000 | |
| 207 | N | C | -1.2870 | |
| 208 | V | C | 0.0000 | |
| 209 | N | C | -2.1667 | |
| 210 | H | C | 0.0000 | |
| 211 | K | C | -2.8322 | |
| 212 | P | C | -1.7164 | |
| 213 | S | C | -2.1399 | |
| 214 | N | C | -2.7925 | |
| 215 | T | C | -2.2475 | |
| 216 | K | C | -2.6842 | |
| 217 | V | C | -1.3873 | |
| 218 | D | C | -2.2182 | |
| 219 | K | C | -1.7322 | |
| 220 | K | C | -2.1904 | |
| 221 | V | C | 0.0000 | |
| 222 | E | C | -2.1943 | |
| 223 | P | C | -1.5442 | |
| 224 | K | C | -1.6489 | |
| 225 | S | C | -1.1601 | |
| 226 | C | C | -1.5180 | |
| 227 | D | C | -2.5146 | |
| 228 | K | C | -2.8452 | |
| 229 | T | C | -1.5254 | |
| 230 | H | C | -0.8587 | |
| 231 | T | C | -0.4218 | |
| 232 | C | C | 0.6090 | |
| 233 | P | C | 0.2460 | |
| 234 | P | C | 0.0017 | |
| 235 | C | C | -0.0927 | |
| 236 | P | C | -0.5631 | |
| 237 | A | C | -0.6248 | |
| 238 | P | C | -0.7104 | |
| 239 | E | C | -0.7001 | |
| 240 | L | C | 1.4315 | |
| 241 | L | C | 1.5091 | |
| 242 | G | C | 0.2687 | |
| 243 | G | C | -0.1976 | |
| 244 | P | C | 0.0000 | |
| 245 | S | C | -0.1282 | |
| 246 | V | C | 0.0000 | |
| 247 | F | C | 1.3053 | |
| 248 | L | C | 0.9461 | |
| 249 | F | C | 1.2664 | |
| 250 | P | C | -0.0967 | |
| 251 | P | C | 0.0000 | |
| 252 | K | C | -1.9784 | |
| 253 | P | C | -1.2917 | |
| 254 | K | C | -1.1562 | |
| 255 | D | C | -1.0406 | |
| 256 | T | C | 0.0000 | |
| 257 | L | C | 0.0000 | |
| 258 | M | C | 0.3481 | |
| 259 | I | C | 1.4609 | |
| 260 | S | C | 0.1334 | |
| 261 | R | C | -0.9381 | |
| 262 | T | C | -0.5177 | |
| 263 | P | C | 0.0000 | |
| 264 | E | C | -0.8877 | |
| 265 | V | C | 0.0000 | |
| 266 | T | C | 0.0976 | |
| 267 | C | C | 0.0000 | |
| 268 | V | C | 0.7317 | |
| 269 | V | C | 0.0000 | |
| 270 | V | C | -0.6465 | |
| 271 | D | C | -1.5367 | |
| 272 | V | C | 0.0000 | |
| 273 | S | C | -2.1571 | |
| 274 | H | C | -2.5798 | |
| 275 | E | C | -2.7502 | |
| 276 | D | C | -2.4253 | |
| 277 | P | C | -2.4947 | |
| 278 | E | C | -2.7383 | |
| 279 | V | C | -1.8502 | |
| 280 | K | C | -1.9729 | |
| 281 | F | C | -1.2245 | |
| 282 | N | C | -1.4239 | |
| 283 | W | C | 0.0000 | |
| 284 | Y | C | -0.7849 | |
| 285 | V | C | -0.8110 | |
| 286 | D | C | -1.9876 | |
| 287 | G | C | -0.8634 | |
| 288 | V | C | 0.6614 | |
| 289 | E | C | -0.7030 | |
| 290 | V | C | -0.6790 | |
| 291 | H | C | -1.8812 | |
| 292 | N | C | -2.0488 | |
| 293 | A | C | -1.7980 | |
| 294 | K | C | -2.3393 | |
| 295 | T | C | -1.7708 | |
| 296 | K | C | -2.2513 | |
| 297 | P | C | -2.7957 | |
| 298 | R | C | -3.5570 | |
| 299 | E | C | -3.1306 | |
| 300 | E | C | -3.1103 | |
| 301 | Q | C | -1.8039 | |
| 302 | Y | C | 0.0243 | |
| 303 | N | C | -1.1766 | |
| 304 | S | C | -1.4367 | |
| 305 | T | C | -2.0678 | |
| 306 | Y | C | 0.0000 | |
| 307 | R | C | -2.3390 | |
| 308 | V | C | 0.0000 | |
| 309 | V | C | -0.7067 | |
| 310 | S | C | 0.0000 | |
| 311 | V | C | -0.7104 | |
| 312 | L | C | 0.0000 | |
| 313 | T | C | -0.6226 | |
| 314 | V | C | 0.1743 | |
| 315 | L | C | 1.1132 | |
| 316 | H | C | -0.1121 | |
| 317 | Q | C | -1.2857 | |
| 318 | D | C | -1.0164 | |
| 319 | W | C | 0.0000 | |
| 320 | L | C | -1.0243 | |
| 321 | N | C | -2.1305 | |
| 322 | G | C | -1.9016 | |
| 323 | K | C | -1.9061 | |
| 324 | E | C | -2.0940 | |
| 325 | Y | C | 0.0000 | |
| 326 | K | C | -1.5241 | |
| 327 | C | C | 0.0000 | |
| 328 | K | C | -1.7772 | |
| 329 | V | C | 0.0000 | |
| 330 | S | C | -1.5312 | |
| 331 | N | C | -1.7060 | |
| 332 | K | C | -2.2226 | |
| 333 | A | C | -1.1605 | |
| 334 | L | C | 0.0000 | |
| 335 | P | C | -0.0752 | |
| 336 | A | C | -0.4503 | |
| 337 | P | C | -1.0521 | |
| 338 | I | C | -0.9710 | |
| 339 | E | C | -2.2326 | |
| 340 | K | C | -1.5156 | |
| 341 | T | C | -0.8387 | |
| 342 | I | C | -0.0331 | |
| 343 | S | C | -0.9867 | |
| 344 | K | C | 0.0000 | |
| 345 | A | C | -1.0817 | |
| 346 | K | C | -2.3612 | |
| 347 | G | C | -2.0393 | |
| 348 | Q | C | -2.1226 | |
| 349 | P | C | -1.9401 | |
| 350 | R | C | -1.9454 | |
| 351 | E | C | -1.7407 | |
| 352 | P | C | 0.0000 | |
| 353 | Q | C | -0.7290 | |
| 354 | V | C | 0.0000 | |
| 355 | Y | C | 0.0000 | |
| 356 | T | C | 0.0000 | |
| 357 | L | C | 0.0000 | |
| 358 | P | C | -0.4780 | |
| 359 | P | C | 0.0000 | |
| 360 | S | C | 0.0000 | |
| 361 | R | C | -1.5467 | |
| 362 | D | C | -1.4046 | |
| 363 | E | C | 0.0000 | |
| 364 | L | C | -1.0187 | |
| 365 | T | C | -1.1796 | |
| 366 | K | C | -2.0854 | |
| 367 | N | C | -2.6886 | |
| 368 | Q | C | -2.7450 | |
| 369 | V | C | 0.0000 | |
| 370 | S | C | 0.0000 | |
| 371 | L | C | 0.0000 | |
| 372 | T | C | 0.0000 | |
| 373 | C | C | 0.0000 | |
| 374 | L | C | 0.0000 | |
| 375 | V | C | 0.0000 | |
| 376 | K | C | 0.0000 | |
| 377 | G | C | 0.0000 | |
| 378 | F | C | 0.0000 | |
| 379 | Y | C | -0.9776 | |
| 380 | P | C | 0.0000 | |
| 381 | S | C | -0.0748 | |
| 382 | D | C | -0.6222 | |
| 383 | I | C | 0.0000 | |
| 384 | A | C | 0.0000 | |
| 385 | V | C | 0.0000 | |
| 386 | E | C | -0.6066 | |
| 387 | W | C | 0.0000 | |
| 388 | E | C | -1.6495 | |
| 389 | S | C | 0.0000 | |
| 390 | N | C | -1.6290 | |
| 391 | G | C | -1.6732 | |
| 392 | Q | C | -2.3748 | |
| 393 | P | C | -1.8363 | |
| 394 | E | C | -1.8685 | |
| 395 | N | C | -1.8521 | |
| 396 | N | C | -1.0958 | |
| 397 | Y | C | -0.6691 | |
| 398 | K | C | -0.3083 | |
| 399 | T | C | -0.0500 | |
| 400 | T | C | 0.0000 | |
| 401 | P | C | -0.1363 | |
| 402 | P | C | 0.1708 | |
| 403 | V | C | 0.5444 | |
| 404 | L | C | 0.7241 | |
| 405 | D | C | -0.5635 | |
| 406 | S | C | -1.2779 | |
| 407 | D | C | -1.9705 | |
| 408 | G | C | -1.0564 | |
| 409 | S | C | 0.0000 | |
| 410 | F | C | 0.1839 | |
| 411 | F | C | 0.0000 | |
| 412 | L | C | 0.0000 | |
| 413 | Y | C | 0.0000 | |
| 414 | S | C | 0.0000 | |
| 415 | K | C | 0.0000 | |
| 416 | L | C | 0.0000 | |
| 417 | T | C | -0.7905 | |
| 418 | V | C | 0.0000 | |
| 419 | D | C | -2.7566 | |
| 420 | K | C | -2.6622 | |
| 421 | S | C | -2.1344 | |
| 422 | R | C | -1.8908 | |
| 423 | W | C | 0.0000 | |
| 424 | Q | C | -2.2492 | |
| 425 | Q | C | -1.9126 | |
| 426 | G | C | -0.8744 | |
| 427 | N | C | -0.4851 | |
| 428 | V | C | 0.5928 | |
| 429 | F | C | 0.0000 | |
| 430 | S | C | -0.7434 | |
| 431 | C | C | 0.0000 | |
| 432 | S | C | 0.0000 | |
| 433 | V | C | 0.0000 | |
| 434 | M | C | 0.0000 | |
| 435 | H | C | 0.0000 | |
| 436 | E | C | -1.2105 | |
| 437 | A | C | -1.1265 | |
| 438 | L | C | -1.1165 | |
| 439 | H | C | -1.6500 | |
| 440 | N | C | -1.4666 | |
| 441 | H | C | -0.9085 | |
| 442 | Y | C | -0.3596 | |
| 443 | T | C | -0.5608 | |
| 444 | Q | C | -0.8488 | |
| 445 | K | C | -0.9583 | |
| 446 | S | C | -0.3820 | |
| 447 | L | C | 0.0000 | |
| 448 | S | C | 0.1026 | |
| 449 | L | C | -0.0285 | |
| 450 | S | C | -0.3138 | |
| 451 | P | C | -0.7788 | |
| 452 | G | C | -1.5964 | |
| 453 | K | C | -2.1952 | |
| 454 | G | C | -2.1377 | |
| 455 | G | C | -2.0100 | |
| 456 | G | C | -1.7902 | |
| 457 | G | C | -1.8076 | |
| 458 | S | C | -1.7370 | |
| 459 | E | C | -1.9441 | |
| 460 | I | C | 0.0000 | |
| 461 | V | C | -0.5000 | |
| 462 | L | C | 0.0000 | |
| 463 | T | C | 0.0000 | |
| 464 | Q | C | 0.0000 | |
| 465 | S | C | -0.5516 | |
| 466 | P | C | -0.2538 | |
| 467 | G | C | 0.0000 | |
| 468 | T | C | -0.3004 | |
| 469 | L | C | -0.1181 | |
| 470 | S | C | -0.7146 | |
| 471 | L | C | -1.0997 | |
| 472 | S | C | -1.5448 | |
| 473 | P | C | -1.8403 | |
| 474 | G | C | -2.0925 | |
| 475 | E | C | -2.7639 | |
| 476 | R | C | -3.1913 | |
| 477 | A | C | 0.0000 | |
| 478 | T | C | -0.5590 | |
| 479 | L | C | 0.0000 | |
| 480 | S | C | -0.8686 | |
| 481 | C | C | 0.0000 | |
| 482 | R | C | -2.6326 | |
| 483 | A | C | 0.0000 | |
| 484 | S | C | -1.6913 | |
| 485 | Q | C | -2.4109 | |
| 486 | R | C | -2.7213 | |
| 487 | V | C | 0.0000 | |
| 488 | S | C | -0.8045 | |
| 489 | S | C | -0.7156 | |
| 490 | S | C | -0.8442 | |
| 491 | Y | C | -0.4108 | |
| 492 | L | C | 0.0000 | |
| 493 | A | C | 0.0000 | |
| 494 | W | C | 0.0000 | |
| 495 | Y | C | 0.0000 | |
| 496 | Q | C | 0.0000 | |
| 497 | Q | C | 0.0000 | |
| 498 | K | C | 0.0000 | |
| 499 | P | C | -0.9496 | |
| 500 | G | C | -1.3168 | |
| 501 | Q | C | -1.7866 | |
| 502 | A | C | -1.0605 | |
| 503 | P | C | 0.0000 | |
| 504 | R | C | -0.5696 | |
| 505 | L | C | 0.0000 | |
| 506 | L | C | 0.0000 | |
| 507 | I | C | 0.0000 | |
| 508 | Y | C | -0.5195 | |
| 509 | D | C | -1.0628 | |
| 510 | A | C | 0.0000 | |
| 511 | S | C | -0.9441 | |
| 512 | S | C | -0.9680 | |
| 513 | R | C | -1.8443 | |
| 514 | A | C | -1.0494 | |
| 515 | T | C | -0.7195 | |
| 516 | G | C | -1.2617 | |
| 517 | I | C | 0.0000 | |
| 518 | P | C | -1.3725 | |
| 519 | D | C | -2.2909 | |
| 520 | R | C | -2.1646 | |
| 521 | F | C | 0.0000 | |
| 522 | S | C | -1.0878 | |
| 523 | G | C | -0.7317 | |
| 524 | S | C | -0.8287 | |
| 525 | G | C | -1.2043 | |
| 526 | S | C | -1.3751 | |
| 527 | G | C | -1.6881 | |
| 528 | T | C | -2.1922 | |
| 529 | D | C | -2.3527 | |
| 530 | F | C | 0.0000 | |
| 531 | T | C | -0.8171 | |
| 532 | L | C | 0.0000 | |
| 533 | T | C | -0.8438 | |
| 534 | I | C | 0.0000 | |
| 535 | S | C | -2.3817 | |
| 536 | R | C | -3.2823 | |
| 537 | L | C | 0.0000 | |
| 538 | E | C | -2.4112 | |
| 539 | P | C | -1.6682 | |
| 540 | E | C | -1.9902 | |
| 541 | D | C | 0.0000 | |
| 542 | F | C | 0.0000 | |
| 543 | A | C | 0.0000 | |
| 544 | V | C | 0.1703 | |
| 545 | Y | C | 0.0000 | |
| 546 | Y | C | 0.0000 | |
| 547 | C | C | 0.0000 | |
| 548 | Q | C | 0.0000 | |
| 549 | Q | C | 0.0000 | |
| 550 | Y | C | 0.0000 | |
| 551 | G | C | -0.3753 | |
| 552 | S | C | -0.0098 | |
| 553 | L | C | 0.4620 | |
| 554 | P | C | -0.1481 | |
| 555 | W | C | 0.1286 | |
| 556 | T | C | -0.1163 | |
| 557 | F | C | 0.1183 | |
| 558 | G | C | 0.0000 | |
| 559 | Q | C | 0.0000 | |
| 560 | G | C | 0.0000 | |
| 561 | T | C | 0.0000 | |
| 562 | K | C | -0.1898 | |
| 563 | V | C | 0.0000 | |
| 564 | E | C | -0.7834 | |
| 565 | I | C | -0.9150 | |
| 566 | K | C | -1.8869 | |
| 567 | G | C | -1.5208 | |
| 568 | G | C | -1.2811 | |
| 569 | G | C | -1.0372 | |
| 570 | G | C | -0.8943 | |
| 571 | S | C | -0.8828 | |
| 572 | G | C | -1.1363 | |
| 573 | G | C | -1.1883 | |
| 574 | G | C | -1.1542 | |
| 575 | G | C | -1.2493 | |
| 576 | S | C | -1.0652 | |
| 577 | G | C | -1.2182 | |
| 578 | G | C | -1.2241 | |
| 579 | G | C | -1.4806 | |
| 580 | G | C | -1.4310 | |
| 581 | S | C | -1.5628 | |
| 582 | E | C | -2.3593 | |
| 583 | V | C | -1.4357 | |
| 584 | Q | C | -1.3408 | |
| 585 | L | C | 0.0000 | |
| 586 | V | C | 1.0227 | |
| 587 | E | C | 0.0000 | |
| 588 | S | C | -0.3047 | |
| 589 | G | C | -0.7098 | |
| 590 | G | C | -0.2101 | |
| 591 | G | C | 0.4231 | |
| 592 | L | C | 1.2167 | |
| 593 | V | C | 0.0000 | |
| 594 | Q | C | -1.3181 | |
| 595 | P | C | -1.4114 | |
| 596 | G | C | -1.4438 | |
| 597 | G | C | -1.0261 | |
| 598 | S | C | -1.4561 | |
| 599 | L | C | -1.1046 | |
| 600 | R | C | -2.3478 | |
| 601 | L | C | 0.0000 | |
| 602 | S | C | -0.4301 | |
| 603 | C | C | 0.0000 | |
| 604 | A | C | -0.0308 | |
| 605 | A | C | 0.0000 | |
| 606 | S | C | -0.9778 | |
| 607 | G | C | -1.1463 | |
| 608 | F | C | -0.7057 | |
| 609 | T | C | -0.6338 | |
| 610 | F | C | 0.0000 | |
| 611 | S | C | -1.8997 | |
| 612 | R | C | -1.7882 | |
| 613 | Y | C | -0.4494 | |
| 614 | W | C | 0.0000 | |
| 615 | M | C | 0.0000 | |
| 616 | S | C | 0.0000 | |
| 617 | W | C | 0.0000 | |
| 618 | V | C | 0.0000 | |
| 619 | R | C | 0.0000 | |
| 620 | Q | C | 0.0000 | |
| 621 | A | C | 0.0000 | |
| 622 | P | C | 0.0000 | |
| 623 | G | C | -0.0677 | |
| 624 | K | C | -0.1849 | |
| 625 | G | C | 0.0000 | |
| 626 | L | C | 0.0000 | |
| 627 | E | C | -0.6991 | |
| 628 | W | C | 0.0000 | |
| 629 | V | C | 0.0000 | |
| 630 | A | C | 0.0000 | |
| 631 | N | C | 0.0000 | |
| 632 | I | C | 0.0000 | |
| 633 | K | C | -1.4801 | |
| 634 | Q | C | -1.6998 | |
| 635 | D | C | -2.7072 | |
| 636 | G | C | -1.9049 | |
| 637 | S | C | -1.5768 | |
| 638 | E | C | -1.7547 | |
| 639 | K | C | -1.0610 | |
| 640 | Y | C | -0.2824 | |
| 641 | Y | C | -0.5965 | |
| 642 | V | C | 0.0000 | |
| 643 | D | C | -2.4844 | |
| 644 | S | C | -1.4732 | |
| 645 | V | C | 0.0000 | |
| 646 | K | C | -2.4113 | |
| 647 | G | C | -1.7081 | |
| 648 | R | C | 0.0000 | |
| 649 | F | C | 0.0000 | |
| 650 | T | C | -1.0501 | |
| 651 | I | C | 0.0000 | |
| 652 | S | C | -0.8680 | |
| 653 | R | C | -1.2151 | |
| 654 | D | C | -1.6437 | |
| 655 | N | C | -2.0300 | |
| 656 | A | C | -1.2995 | |
| 657 | K | C | -2.2194 | |
| 658 | N | C | -1.5927 | |
| 659 | S | C | 0.0000 | |
| 660 | L | C | 0.0000 | |
| 661 | Y | C | -0.6457 | |
| 662 | L | C | 0.0000 | |
| 663 | Q | C | -1.7374 | |
| 664 | M | C | 0.0000 | |
| 665 | N | C | -1.9404 | |
| 666 | S | C | -1.3439 | |
| 667 | L | C | 0.0000 | |
| 668 | R | C | -1.5851 | |
| 669 | A | C | 0.0000 | |
| 670 | E | C | -0.5393 | |
| 671 | D | C | 0.0000 | |
| 672 | T | C | 0.0000 | |
| 673 | A | C | 0.0000 | |
| 674 | V | C | 0.2950 | |
| 675 | Y | C | 0.0000 | |
| 676 | Y | C | 0.0000 | |
| 677 | C | C | 0.0000 | |
| 678 | A | C | 0.0000 | |
| 679 | R | C | 0.0000 | |
| 680 | E | C | 0.0000 | |
| 681 | G | C | 0.0000 | |
| 682 | G | C | 0.7332 | |
| 683 | W | C | 1.6958 | |
| 684 | F | C | 2.1047 | |
| 685 | G | C | 0.0000 | |
| 686 | E | C | 0.3400 | |
| 687 | L | C | 0.4719 | |
| 688 | A | C | 0.0000 | |
| 689 | F | C | 0.0000 | |
| 690 | D | C | -0.0471 | |
| 691 | Y | C | -0.0912 | |
| 692 | W | C | -0.1898 | |
| 693 | G | C | 0.0000 | |
| 694 | Q | C | -1.1612 | |
| 695 | G | C | 0.0000 | |
| 696 | T | C | 0.1202 | |
| 697 | L | C | 0.7441 | |
| 698 | V | C | 0.0000 | |
| 699 | T | C | 0.1744 | |
| 700 | V | C | 0.0000 | |
| 701 | S | C | 0.0000 | |
| 702 | S | C | -0.7011 | |
| 1 | D | D | -2.0859 | |
| 2 | I | D | 0.0000 | |
| 3 | Q | D | -2.0427 | |
| 4 | M | D | 0.0000 | |
| 5 | T | D | -0.9807 | |
| 6 | Q | D | 0.0000 | |
| 7 | S | D | -0.6715 | |
| 8 | P | D | -0.5581 | |
| 9 | S | D | -0.8792 | |
| 10 | S | D | -0.7570 | |
| 11 | L | D | -0.3835 | |
| 12 | S | D | -0.7625 | |
| 13 | A | D | 0.0000 | |
| 14 | S | D | -0.6818 | |
| 15 | V | D | -0.1605 | |
| 16 | G | D | -1.0250 | |
| 17 | D | D | -2.0300 | |
| 18 | R | D | -2.5185 | |
| 19 | V | D | 0.0000 | |
| 20 | T | D | -0.5023 | |
| 21 | I | D | 0.0000 | |
| 22 | T | D | -0.5978 | |
| 23 | C | D | 0.0000 | |
| 24 | S | D | -1.5569 | |
| 25 | A | D | 0.0000 | |
| 26 | S | D | -2.0473 | |
| 27 | Q | D | -2.8606 | |
| 28 | D | D | -2.8177 | |
| 29 | I | D | 0.0000 | |
| 30 | S | D | -1.1628 | |
| 31 | N | D | -0.5579 | |
| 32 | Y | D | 0.2742 | |
| 33 | L | D | 0.0000 | |
| 34 | N | D | 0.0000 | |
| 35 | W | D | 0.0000 | |
| 36 | Y | D | 0.0000 | |
| 37 | Q | D | 0.0000 | |
| 38 | Q | D | 0.0000 | |
| 39 | K | D | -1.9357 | |
| 40 | P | D | -1.6161 | |
| 41 | G | D | -1.6755 | |
| 42 | K | D | -2.5704 | |
| 43 | A | D | -1.6125 | |
| 44 | P | D | 0.0000 | |
| 45 | K | D | -1.4461 | |
| 46 | V | D | 0.0000 | |
| 47 | L | D | 0.0000 | |
| 48 | I | D | 0.0000 | |
| 49 | Y | D | 0.5126 | |
| 50 | F | D | 0.6698 | |
| 51 | T | D | 0.0000 | |
| 52 | S | D | -0.0135 | |
| 53 | S | D | 0.2394 | |
| 54 | L | D | 0.2911 | |
| 55 | H | D | -0.2418 | |
| 56 | S | D | -0.4469 | |
| 57 | G | D | -0.5756 | |
| 58 | V | D | 0.0000 | |
| 59 | P | D | -0.4362 | |
| 60 | S | D | -0.4967 | |
| 61 | R | D | -0.8136 | |
| 62 | F | D | 0.0000 | |
| 63 | S | D | -0.3145 | |
| 64 | G | D | -0.1645 | |
| 65 | S | D | -0.6863 | |
| 66 | G | D | -1.0733 | |
| 67 | S | D | -1.1893 | |
| 68 | G | D | -1.7838 | |
| 69 | T | D | -2.1868 | |
| 70 | D | D | -2.5009 | |
| 71 | F | D | 0.0000 | |
| 72 | T | D | -0.6586 | |
| 73 | L | D | 0.0000 | |
| 74 | T | D | -0.5930 | |
| 75 | I | D | 0.0000 | |
| 76 | S | D | -1.4080 | |
| 77 | S | D | -1.3154 | |
| 78 | L | D | 0.0000 | |
| 79 | Q | D | -1.1036 | |
| 80 | P | D | -1.1819 | |
| 81 | E | D | -1.9273 | |
| 82 | D | D | 0.0000 | |
| 83 | F | D | -0.6314 | |
| 84 | A | D | 0.0000 | |
| 85 | T | D | 0.0000 | |
| 86 | Y | D | 0.0000 | |
| 87 | Y | D | 0.0000 | |
| 88 | C | D | 0.0000 | |
| 89 | Q | D | 0.0000 | |
| 90 | Q | D | 0.0000 | |
| 91 | Y | D | 0.0000 | |
| 92 | S | D | -0.1609 | |
| 93 | T | D | 0.1243 | |
| 94 | V | D | 0.5644 | |
| 95 | P | D | 0.0474 | |
| 96 | W | D | 0.0000 | |
| 97 | T | D | -0.7760 | |
| 98 | F | D | 0.0000 | |
| 99 | G | D | 0.0000 | |
| 100 | Q | D | -1.7191 | |
| 101 | G | D | -1.3765 | |
| 102 | T | D | 0.0000 | |
| 103 | K | D | -1.7614 | |
| 104 | V | D | 0.0000 | |
| 105 | E | D | 0.0000 | |
| 106 | I | D | -0.7124 | |
| 107 | K | D | -1.1524 | |
| 108 | R | D | -0.9983 | |
| 109 | T | D | 0.0987 | |
| 110 | V | D | 1.2296 | |
| 111 | A | D | 0.4918 | |
| 112 | A | D | 0.0676 | |
| 113 | P | D | 0.0000 | |
| 114 | S | D | -0.0933 | |
| 115 | V | D | 0.0770 | |
| 116 | F | D | 0.0533 | |
| 117 | I | D | 0.0000 | |
| 118 | F | D | 0.0000 | |
| 119 | P | D | 0.0000 | |
| 120 | P | D | -0.6737 | |
| 121 | S | D | -1.3684 | |
| 122 | D | D | -2.6174 | |
| 123 | E | D | -2.2817 | |
| 124 | Q | D | 0.0000 | |
| 125 | L | D | -1.6761 | |
| 126 | K | D | -2.8008 | |
| 127 | S | D | -1.5480 | |
| 128 | G | D | -1.2698 | |
| 129 | T | D | -0.9005 | |
| 130 | A | D | 0.0000 | |
| 131 | S | D | 0.0000 | |
| 132 | V | D | 0.0000 | |
| 133 | V | D | 0.0000 | |
| 134 | C | D | 0.0000 | |
| 135 | L | D | 0.0000 | |
| 136 | L | D | 0.0000 | |
| 137 | N | D | -0.4270 | |
| 138 | N | D | -1.0122 | |
| 139 | F | D | 0.0000 | |
| 140 | Y | D | 0.0000 | |
| 141 | P | D | -1.1202 | |
| 142 | R | D | -2.1340 | |
| 143 | E | D | -2.1738 | |
| 144 | A | D | 0.0000 | |
| 145 | K | D | -2.4737 | |
| 146 | V | D | -1.3555 | |
| 147 | Q | D | -1.1866 | |
| 148 | W | D | 0.0000 | |
| 149 | K | D | -0.7228 | |
| 150 | V | D | 0.0000 | |
| 151 | D | D | -2.6254 | |
| 152 | N | D | -1.9424 | |
| 153 | A | D | -0.4953 | |
| 154 | L | D | 0.5444 | |
| 155 | Q | D | -0.3613 | |
| 156 | S | D | -0.6001 | |
| 157 | G | D | -0.8881 | |
| 158 | N | D | -0.8588 | |
| 159 | S | D | -1.1840 | |
| 160 | Q | D | -1.3349 | |
| 161 | E | D | -1.9834 | |
| 162 | S | D | -0.6133 | |
| 163 | V | D | -0.3341 | |
| 164 | T | D | -0.8783 | |
| 165 | E | D | -2.1451 | |
| 166 | Q | D | -2.1810 | |
| 167 | D | D | -2.8034 | |
| 168 | S | D | -2.4377 | |
| 169 | K | D | -2.8780 | |
| 170 | D | D | -2.8526 | |
| 171 | S | D | 0.0000 | |
| 172 | T | D | 0.0000 | |
| 173 | Y | D | 0.0000 | |
| 174 | S | D | 0.0000 | |
| 175 | L | D | 0.0000 | |
| 176 | S | D | 0.0000 | |
| 177 | S | D | 0.0000 | |
| 178 | T | D | -0.6759 | |
| 179 | L | D | 0.0000 | |
| 180 | T | D | -0.2404 | |
| 181 | L | D | -0.2513 | |
| 182 | S | D | -0.7902 | |
| 183 | K | D | -1.4369 | |
| 184 | A | D | -1.5939 | |
| 185 | D | D | -2.1061 | |
| 186 | Y | D | 0.0000 | |
| 187 | E | D | -3.2907 | |
| 188 | K | D | -3.3841 | |
| 189 | H | D | -3.0299 | |
| 190 | K | D | -3.0221 | |
| 191 | V | D | -1.7771 | |
| 192 | Y | D | 0.0000 | |
| 193 | A | D | -0.7105 | |
| 194 | C | D | 0.0000 | |
| 195 | E | D | -0.8985 | |
| 196 | V | D | 0.0000 | |
| 197 | T | D | -1.0712 | |
| 198 | H | D | 0.0000 | |
| 199 | Q | D | -1.5721 | |
| 200 | G | D | -0.3719 | |
| 201 | L | D | -0.1027 | |
| 202 | S | D | -0.4200 | |
| 203 | S | D | -0.3840 | |
| 204 | P | D | -0.1665 | |
| 205 | V | D | 0.1581 | |
| 206 | T | D | -0.3114 | |
| 207 | K | D | -0.3659 | |
| 208 | S | D | -0.6590 | |
| 209 | F | D | 0.0000 | |
| 210 | N | D | -1.8990 | |
| 211 | R | D | -2.0297 | |
| 212 | G | D | -1.5775 | |
| 213 | E | D | -1.8559 | |
| 214 | C | D | -1.5989 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.648 | 5.2915 | View | CSV | PDB |
| 4.5 | -0.693 | 5.2502 | View | CSV | PDB |
| 5.0 | -0.745 | 5.2029 | View | CSV | PDB |
| 5.5 | -0.7941 | 5.1587 | View | CSV | PDB |
| 6.0 | -0.8289 | 5.1274 | View | CSV | PDB |
| 6.5 | -0.8414 | 5.1154 | View | CSV | PDB |
| 7.0 | -0.8324 | 5.1199 | View | CSV | PDB |
| 7.5 | -0.8094 | 5.133 | View | CSV | PDB |
| 8.0 | -0.7788 | 5.1494 | View | CSV | PDB |
| 8.5 | -0.742 | 5.1669 | View | CSV | PDB |
| 9.0 | -0.6991 | 5.1845 | 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