| Chain sequence(s) |
A: STHSQVQEVKAKVRTVNDKFHLNAEEKKLWELILLGNQLAQNISSCDLPTDNEDDASLVKLTQIFADETLERTDLTWLNKILKIALYSRGSGFGNSQEKAFFVFALLLHQAQKPESLIHSLRLATFNNHFILIVNEQFLMDPWLNLAFPLSKGNQQLEIGYVFERFGRLVNYFSINQEGQCFTHTVREGGTIEERDPSSEKDMANCIHSLLDHRDYFDLSIVS
C: STHSQVQEVKAKVRTVNDKFHLNAEEKKLWELILLGNQLAQNISSCDLPTDNEDDASLVKLTQIFADETLERTDLTWLNKILKIALYSRGSGFGNSQEKAFFVFALLLHQAQKPESLIHSLRLATFNNHFILIVNEQFLMDPWLNLAFPLSKGNQQLEIGYVFERFGRLVNYFSINQEGQCFTHTVREGGTIERDPSSEKDMANCIHSLLDHRDYFDLSIV B: THSQVQEVKAKVRTVNDKFHLNAEEKKLWELILLGNQLAQNISSCDLPTDNEDDASLVKLTQIFADETLERTDLTWLNKILKIALYSRGSGFGNSQEKAFFVFALLLHQAQKPESLIHSLRLATFNNHFILIVNEQFLMDPWLNLAFPLSKGNQQLEIGYVFERFGRLVNYFSINQEGQCFTHTVREGGTIERDPSSEKDMANCIHSLLDHRDYFDLSIV D: STHSQVQEVKAKVRTVNDKFHLNAEEKKLWELILLGNQLAQNISSCDLPTDNEDDASLVKLTQIFADETLERTDLTWLNKILKIALYSRGSGFGNSQEKAFFVFALLLHQAQKPESLIHSLRLATFNNHFILIVNEQFLMDPWLNLAFPLSKGNQQLEIGYVFERFGRLVNYFSINQEGQCFTHTVREGGTIERDPSSEKDMANCIHSLLDHRDYFDLSIV 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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:18:11)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/85f28fda157cfd8/tmp/folded.pdb (00:18:11)
[INFO] Main: Simulation completed successfully. (00:27:24)
|
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 |
|---|---|---|---|---|
| 64 | S | A | -0.5000 | |
| 65 | T | A | -0.7224 | |
| 66 | H | A | -0.8763 | |
| 67 | S | A | -0.9340 | |
| 68 | Q | A | -1.4696 | |
| 69 | V | A | 0.0000 | |
| 70 | Q | A | -1.3502 | |
| 71 | E | A | -1.9259 | |
| 72 | V | A | 0.0000 | |
| 73 | K | A | -1.3675 | |
| 74 | A | A | -1.0673 | |
| 75 | K | A | -1.0595 | |
| 76 | V | A | 0.0000 | |
| 77 | R | A | -1.5660 | |
| 78 | T | A | -1.3598 | |
| 79 | V | A | 0.0000 | |
| 80 | N | A | -2.0165 | |
| 81 | D | A | -2.9523 | |
| 82 | K | A | -2.6741 | |
| 83 | F | A | -1.4835 | |
| 84 | H | A | -1.6409 | |
| 85 | L | A | -1.3757 | |
| 86 | N | A | -2.1178 | |
| 87 | A | A | -1.8986 | |
| 88 | E | A | -2.5923 | |
| 89 | E | A | -1.9202 | |
| 90 | K | A | -1.8695 | |
| 91 | K | A | -1.6442 | |
| 92 | L | A | 0.0000 | |
| 93 | W | A | -0.5342 | |
| 94 | E | A | 0.0000 | |
| 95 | L | A | 0.0000 | |
| 96 | I | A | 0.0000 | |
| 97 | L | A | 0.1892 | |
| 98 | L | A | 0.0000 | |
| 99 | G | A | 0.0000 | |
| 100 | N | A | 0.0000 | |
| 101 | Q | A | 0.0000 | |
| 102 | L | A | 0.0000 | |
| 103 | A | A | 0.0000 | |
| 104 | Q | A | -0.8985 | |
| 105 | N | A | -1.3969 | |
| 106 | I | A | 0.0000 | |
| 107 | S | A | -0.6754 | |
| 108 | S | A | 0.0000 | |
| 109 | C | A | -1.7691 | |
| 110 | D | A | -1.7421 | |
| 111 | L | A | -0.9579 | |
| 112 | P | A | -0.8163 | |
| 113 | T | A | -0.7624 | |
| 114 | D | A | -1.6259 | |
| 115 | N | A | -2.4227 | |
| 116 | E | A | -3.1053 | |
| 117 | D | A | -2.7497 | |
| 118 | D | A | 0.0000 | |
| 119 | A | A | -1.6701 | |
| 120 | S | A | -0.8707 | |
| 121 | L | A | -0.1882 | |
| 122 | V | A | 0.0000 | |
| 123 | K | A | -0.6677 | |
| 124 | L | A | 0.9545 | |
| 125 | T | A | 0.0000 | |
| 126 | Q | A | -0.7081 | |
| 127 | I | A | -0.1711 | |
| 128 | F | A | -0.5006 | |
| 129 | A | A | 0.0000 | |
| 130 | D | A | -2.6709 | |
| 131 | E | A | -3.1124 | |
| 132 | T | A | 0.0000 | |
| 133 | L | A | -1.7718 | |
| 134 | E | A | -3.3465 | |
| 135 | R | A | -2.8704 | |
| 136 | T | A | -1.6916 | |
| 137 | D | A | -2.2460 | |
| 138 | L | A | -1.1630 | |
| 139 | T | A | -0.5914 | |
| 140 | W | A | 0.0988 | |
| 141 | L | A | 0.0000 | |
| 142 | N | A | -0.2660 | |
| 143 | K | A | 0.0000 | |
| 144 | I | A | 0.0000 | |
| 145 | L | A | 0.0000 | |
| 146 | K | A | -0.2565 | |
| 147 | I | A | 0.0000 | |
| 148 | A | A | 0.0000 | |
| 149 | L | A | 0.0000 | |
| 150 | Y | A | 0.0000 | |
| 151 | S | A | 0.0000 | |
| 152 | R | A | -0.5290 | |
| 153 | G | A | -0.5382 | |
| 154 | S | A | 0.0000 | |
| 155 | G | A | -0.6084 | |
| 156 | F | A | 0.0000 | |
| 157 | G | A | 0.0000 | |
| 158 | N | A | -0.8399 | |
| 159 | S | A | 0.0000 | |
| 160 | Q | A | -0.5302 | |
| 161 | E | A | 0.0000 | |
| 162 | K | A | 0.0000 | |
| 163 | A | A | 0.0000 | |
| 164 | F | A | 0.0000 | |
| 165 | F | A | 0.0000 | |
| 166 | V | A | 0.0000 | |
| 167 | F | A | 0.0000 | |
| 168 | A | A | 0.0000 | |
| 169 | L | A | 0.0000 | |
| 170 | L | A | 0.0000 | |
| 171 | L | A | 0.0000 | |
| 172 | H | A | 0.0000 | |
| 173 | Q | A | 0.0000 | |
| 174 | A | A | -1.1545 | |
| 175 | Q | A | -1.3995 | |
| 176 | K | A | -1.5696 | |
| 177 | P | A | -1.5923 | |
| 178 | E | A | -2.1490 | |
| 179 | S | A | -1.3433 | |
| 180 | L | A | -1.0838 | |
| 181 | I | A | 0.0000 | |
| 182 | H | A | -2.0208 | |
| 183 | S | A | 0.0000 | |
| 184 | L | A | 0.0000 | |
| 185 | R | A | -0.4619 | |
| 186 | L | A | 0.0000 | |
| 187 | A | A | 0.0000 | |
| 188 | T | A | 0.0000 | |
| 189 | F | A | 0.0000 | |
| 190 | N | A | -2.1178 | |
| 191 | N | A | -1.9512 | |
| 192 | H | A | 0.0000 | |
| 193 | F | A | 0.0000 | |
| 194 | I | A | 0.0000 | |
| 195 | L | A | 0.0000 | |
| 196 | I | A | 0.0000 | |
| 197 | V | A | 0.0000 | |
| 198 | N | A | -1.1961 | |
| 199 | E | A | -1.6621 | |
| 200 | Q | A | -1.2175 | |
| 201 | F | A | 0.0000 | |
| 202 | L | A | 0.0000 | |
| 203 | M | A | 0.0000 | |
| 204 | D | A | 0.0000 | |
| 205 | P | A | 0.0000 | |
| 206 | W | A | -0.1740 | |
| 207 | L | A | 0.0000 | |
| 208 | N | A | -0.2487 | |
| 209 | L | A | -0.0992 | |
| 210 | A | A | 0.0000 | |
| 211 | F | A | 0.0000 | |
| 212 | P | A | 0.0000 | |
| 213 | L | A | 0.0000 | |
| 214 | S | A | -1.3593 | |
| 215 | K | A | -2.1878 | |
| 216 | G | A | -1.7227 | |
| 217 | N | A | -1.4404 | |
| 218 | Q | A | -1.2321 | |
| 219 | Q | A | -0.9534 | |
| 220 | L | A | 0.5379 | |
| 221 | E | A | 0.0000 | |
| 222 | I | A | 0.0000 | |
| 223 | G | A | -1.2013 | |
| 224 | Y | A | -0.3489 | |
| 225 | V | A | 0.0000 | |
| 226 | F | A | 0.0000 | |
| 227 | E | A | -3.1863 | |
| 228 | R | A | -3.0889 | |
| 229 | F | A | -2.1319 | |
| 230 | G | A | -2.3436 | |
| 231 | R | A | -2.3680 | |
| 232 | L | A | -0.9174 | |
| 233 | V | A | -0.1468 | |
| 234 | N | A | 0.1772 | |
| 235 | Y | A | 0.5163 | |
| 236 | F | A | 0.0000 | |
| 237 | S | A | 0.0000 | |
| 238 | I | A | 0.0000 | |
| 239 | N | A | -1.9459 | |
| 240 | Q | A | -2.7550 | |
| 241 | E | A | -2.8236 | |
| 242 | G | A | -1.8479 | |
| 243 | Q | A | -1.6529 | |
| 244 | C | A | 0.0000 | |
| 245 | F | A | -0.4384 | |
| 246 | T | A | -0.1406 | |
| 247 | H | A | 0.0000 | |
| 248 | T | A | -0.0125 | |
| 249 | V | A | 0.2500 | |
| 250 | R | A | -1.9643 | |
| 251 | E | A | -2.7009 | |
| 252 | G | A | -1.6521 | |
| 253 | G | A | -0.7658 | |
| 254 | T | A | -0.2606 | |
| 255 | I | A | 0.8165 | |
| 256 | E | A | -1.2623 | |
| 257 | R | A | -1.4672 | |
| 258 | D | A | 0.0000 | |
| 259 | P | A | -1.3836 | |
| 260 | S | A | -0.9663 | |
| 261 | S | A | 0.0000 | |
| 262 | E | A | -1.4636 | |
| 263 | K | A | -2.0229 | |
| 264 | D | A | 0.0000 | |
| 265 | M | A | -0.7707 | |
| 266 | A | A | -0.5494 | |
| 267 | N | A | -1.1690 | |
| 268 | C | A | 0.0000 | |
| 269 | I | A | -0.2261 | |
| 270 | H | A | -0.7622 | |
| 271 | S | A | -0.7299 | |
| 272 | L | A | 0.0000 | |
| 273 | L | A | -0.9653 | |
| 274 | D | A | -1.2789 | |
| 275 | H | A | -1.7517 | |
| 276 | R | A | -2.8060 | |
| 277 | D | A | -2.8324 | |
| 278 | Y | A | -1.6552 | |
| 279 | F | A | 0.0000 | |
| 280 | D | A | -1.9452 | |
| 281 | L | A | 0.0000 | |
| 282 | S | A | -0.7716 | |
| 283 | I | A | 0.0000 | |
| 284 | V | A | 0.1643 | |
| 285 | S | A | -0.1981 | |
| 65 | T | B | -0.4908 | |
| 66 | H | B | -0.5857 | |
| 67 | S | B | -0.6906 | |
| 68 | Q | B | 0.0000 | |
| 69 | V | B | 0.0000 | |
| 70 | Q | B | -0.8864 | |
| 71 | E | B | -1.3137 | |
| 72 | V | B | 0.0000 | |
| 73 | K | B | -1.0788 | |
| 74 | A | B | -0.8901 | |
| 75 | K | B | -0.8791 | |
| 76 | V | B | 0.0000 | |
| 77 | R | B | -1.9048 | |
| 78 | T | B | -1.4558 | |
| 79 | V | B | 0.0000 | |
| 80 | N | B | -2.1736 | |
| 81 | D | B | -3.0738 | |
| 82 | K | B | -2.7247 | |
| 83 | F | B | -1.5134 | |
| 84 | H | B | -1.6652 | |
| 85 | L | B | -1.3993 | |
| 86 | N | B | -2.1321 | |
| 87 | A | B | -1.8750 | |
| 88 | E | B | -2.6028 | |
| 89 | E | B | -2.0046 | |
| 90 | K | B | -1.7924 | |
| 91 | K | B | -1.3698 | |
| 92 | L | B | 0.0000 | |
| 93 | W | B | -0.4866 | |
| 94 | E | B | 0.0000 | |
| 95 | L | B | 0.0000 | |
| 96 | I | B | 0.0000 | |
| 97 | L | B | 0.1524 | |
| 98 | L | B | 0.0000 | |
| 99 | G | B | 0.0000 | |
| 100 | N | B | 0.0000 | |
| 101 | Q | B | 0.0000 | |
| 102 | L | B | 0.0000 | |
| 103 | A | B | 0.0000 | |
| 104 | Q | B | -0.7269 | |
| 105 | N | B | -1.1385 | |
| 106 | I | B | 0.0000 | |
| 107 | S | B | -0.6475 | |
| 108 | S | B | 0.0000 | |
| 109 | C | B | -1.9952 | |
| 110 | D | B | -2.0671 | |
| 111 | L | B | -1.1018 | |
| 112 | P | B | -0.9141 | |
| 113 | T | B | -0.8974 | |
| 114 | D | B | -1.8533 | |
| 115 | N | B | -2.6464 | |
| 116 | E | B | -3.3815 | |
| 117 | D | B | -2.8797 | |
| 118 | D | B | -2.1184 | |
| 119 | A | B | -1.7514 | |
| 120 | S | B | -0.7949 | |
| 121 | L | B | 0.3180 | |
| 122 | V | B | 0.0000 | |
| 123 | K | B | -0.5306 | |
| 124 | L | B | 1.1525 | |
| 125 | T | B | 0.0000 | |
| 126 | Q | B | -0.4226 | |
| 127 | I | B | 0.1268 | |
| 128 | F | B | -0.0234 | |
| 129 | A | B | 0.0000 | |
| 130 | D | B | -2.4757 | |
| 131 | E | B | -2.8918 | |
| 132 | T | B | 0.0000 | |
| 133 | L | B | -1.5785 | |
| 134 | E | B | -3.0671 | |
| 135 | R | B | -2.2100 | |
| 136 | T | B | -1.6852 | |
| 137 | D | B | -1.8088 | |
| 138 | L | B | -0.9862 | |
| 139 | T | B | -0.3337 | |
| 140 | W | B | 0.2614 | |
| 141 | L | B | 0.0000 | |
| 142 | N | B | -0.3108 | |
| 143 | K | B | 0.0000 | |
| 144 | I | B | 0.0000 | |
| 145 | L | B | 0.0000 | |
| 146 | K | B | -0.1087 | |
| 147 | I | B | 0.0000 | |
| 148 | A | B | 0.0000 | |
| 149 | L | B | 0.1535 | |
| 150 | Y | B | 0.5163 | |
| 151 | S | B | 0.0000 | |
| 152 | R | B | -0.3904 | |
| 153 | G | B | -0.3831 | |
| 154 | S | B | 0.1147 | |
| 155 | G | B | 0.0000 | |
| 156 | F | B | 0.0000 | |
| 157 | G | B | 0.0000 | |
| 158 | N | B | -0.8549 | |
| 159 | S | B | 0.0000 | |
| 160 | Q | B | -0.4679 | |
| 161 | E | B | 0.0000 | |
| 162 | K | B | 0.0000 | |
| 163 | A | B | 0.0000 | |
| 164 | F | B | 0.0000 | |
| 165 | F | B | 0.0000 | |
| 166 | V | B | 0.0000 | |
| 167 | F | B | 0.0000 | |
| 168 | A | B | 0.0000 | |
| 169 | L | B | 0.0000 | |
| 170 | L | B | 0.0000 | |
| 171 | L | B | 0.0000 | |
| 172 | H | B | 0.0000 | |
| 173 | Q | B | 0.0000 | |
| 174 | A | B | -1.1014 | |
| 175 | Q | B | -1.4151 | |
| 176 | K | B | -1.6206 | |
| 177 | P | B | -1.6281 | |
| 178 | E | B | -2.1808 | |
| 179 | S | B | -1.2411 | |
| 180 | L | B | -1.0697 | |
| 181 | I | B | 0.0000 | |
| 182 | H | B | -1.6336 | |
| 183 | S | B | -1.5057 | |
| 184 | L | B | 0.0000 | |
| 185 | R | B | -0.4773 | |
| 186 | L | B | 0.0000 | |
| 187 | A | B | 0.0000 | |
| 188 | T | B | -1.0213 | |
| 189 | F | B | 0.0000 | |
| 190 | N | B | -2.1564 | |
| 191 | N | B | -1.9395 | |
| 192 | H | B | 0.0000 | |
| 193 | F | B | 0.0000 | |
| 194 | I | B | 0.0000 | |
| 195 | L | B | 0.0000 | |
| 196 | I | B | 0.0000 | |
| 197 | V | B | 0.0000 | |
| 198 | N | B | -1.1942 | |
| 199 | E | B | -1.8871 | |
| 200 | Q | B | -1.4377 | |
| 201 | F | B | 0.0000 | |
| 202 | L | B | 0.0000 | |
| 203 | M | B | 0.0000 | |
| 204 | D | B | 0.0000 | |
| 205 | P | B | 0.0000 | |
| 206 | W | B | -0.1742 | |
| 207 | L | B | 0.0000 | |
| 208 | N | B | -0.2375 | |
| 209 | L | B | -0.1142 | |
| 210 | A | B | 0.0000 | |
| 211 | F | B | 0.0000 | |
| 212 | P | B | 0.0000 | |
| 213 | L | B | 0.0000 | |
| 214 | S | B | -1.5113 | |
| 215 | K | B | -2.3382 | |
| 216 | G | B | -1.9055 | |
| 217 | N | B | -1.7725 | |
| 218 | Q | B | -1.4322 | |
| 219 | Q | B | -1.0599 | |
| 220 | L | B | 0.2870 | |
| 221 | E | B | 0.0000 | |
| 222 | I | B | 0.0000 | |
| 223 | G | B | -1.2256 | |
| 224 | Y | B | -0.3315 | |
| 225 | V | B | 0.0000 | |
| 226 | F | B | 0.0000 | |
| 227 | E | B | -2.9085 | |
| 228 | R | B | -2.9388 | |
| 229 | F | B | -1.9624 | |
| 230 | G | B | -2.3670 | |
| 231 | R | B | -2.4599 | |
| 232 | L | B | 0.0000 | |
| 233 | V | B | -0.3637 | |
| 234 | N | B | 0.1160 | |
| 235 | Y | B | 0.5642 | |
| 236 | F | B | 0.0000 | |
| 237 | S | B | 0.0000 | |
| 238 | I | B | 0.0000 | |
| 239 | N | B | -1.9810 | |
| 240 | Q | B | -2.6434 | |
| 241 | E | B | -2.8246 | |
| 242 | G | B | -1.8770 | |
| 243 | Q | B | -1.5966 | |
| 244 | C | B | 0.0000 | |
| 245 | F | B | 0.3539 | |
| 246 | T | B | 0.5619 | |
| 247 | H | B | 0.9006 | |
| 248 | T | B | 0.5745 | |
| 249 | V | B | 0.9384 | |
| 250 | R | B | -0.6468 | |
| 251 | E | B | -2.0338 | |
| 252 | G | B | -1.1387 | |
| 253 | G | B | -0.1806 | |
| 254 | T | B | 0.4841 | |
| 255 | I | B | 1.9001 | |
| 256 | E | B | 0.5959 | |
| 257 | R | B | -0.0105 | |
| 258 | D | B | 0.0000 | |
| 259 | P | B | 0.0000 | |
| 260 | S | B | -0.6364 | |
| 261 | S | B | 0.0000 | |
| 262 | E | B | -1.2390 | |
| 263 | K | B | -1.7206 | |
| 264 | D | B | -1.2398 | |
| 265 | M | B | -1.0582 | |
| 266 | A | B | -1.0628 | |
| 267 | N | B | -1.7798 | |
| 268 | C | B | 0.0000 | |
| 269 | I | B | -0.9535 | |
| 270 | H | B | -1.8891 | |
| 271 | S | B | -1.6249 | |
| 272 | L | B | 0.0000 | |
| 273 | L | B | -2.1034 | |
| 274 | D | B | -2.7733 | |
| 275 | H | B | -2.7420 | |
| 276 | R | B | -3.5615 | |
| 277 | D | B | -3.1644 | |
| 278 | Y | B | -1.8950 | |
| 279 | F | B | 0.0000 | |
| 280 | D | B | -1.9534 | |
| 281 | L | B | 0.0000 | |
| 282 | S | B | -0.4473 | |
| 283 | I | B | 0.0000 | |
| 284 | V | B | 0.9587 | |
| 64 | S | C | -0.4625 | |
| 65 | T | C | -0.7070 | |
| 66 | H | C | -0.7949 | |
| 67 | S | C | -0.8490 | |
| 68 | Q | C | -1.4997 | |
| 69 | V | C | 0.0000 | |
| 70 | Q | C | -1.2601 | |
| 71 | E | C | -1.9047 | |
| 72 | V | C | 0.0000 | |
| 73 | K | C | -1.4552 | |
| 74 | A | C | -1.1629 | |
| 75 | K | C | -1.2445 | |
| 76 | V | C | 0.0000 | |
| 77 | R | C | -1.9991 | |
| 78 | T | C | -1.5857 | |
| 79 | V | C | 0.0000 | |
| 80 | N | C | -2.2630 | |
| 81 | D | C | -3.1431 | |
| 82 | K | C | -2.8131 | |
| 83 | F | C | -1.6759 | |
| 84 | H | C | -1.9233 | |
| 85 | L | C | -1.5309 | |
| 86 | N | C | -2.1408 | |
| 87 | A | C | -1.8933 | |
| 88 | E | C | -2.6344 | |
| 89 | E | C | -2.0094 | |
| 90 | K | C | -1.9198 | |
| 91 | K | C | -1.5955 | |
| 92 | L | C | 0.0000 | |
| 93 | W | C | -0.6028 | |
| 94 | E | C | 0.0000 | |
| 95 | L | C | 0.0000 | |
| 96 | I | C | 0.0000 | |
| 97 | L | C | 0.0000 | |
| 98 | L | C | 0.0000 | |
| 99 | G | C | 0.0000 | |
| 100 | N | C | 0.0000 | |
| 101 | Q | C | 0.0000 | |
| 102 | L | C | 0.0000 | |
| 103 | A | C | 0.0000 | |
| 104 | Q | C | -0.6199 | |
| 105 | N | C | -0.9812 | |
| 106 | I | C | 0.0000 | |
| 107 | S | C | -0.4891 | |
| 108 | S | C | 0.0000 | |
| 109 | C | C | -1.8112 | |
| 110 | D | C | -1.7298 | |
| 111 | L | C | -0.9753 | |
| 112 | P | C | -0.8483 | |
| 113 | T | C | -0.8343 | |
| 114 | D | C | -1.7776 | |
| 115 | N | C | -2.7567 | |
| 116 | E | C | -3.3828 | |
| 117 | D | C | -2.9337 | |
| 118 | D | C | -2.1024 | |
| 119 | A | C | -1.6715 | |
| 120 | S | C | -0.7182 | |
| 121 | L | C | 0.4780 | |
| 122 | V | C | 0.0000 | |
| 123 | K | C | -0.5490 | |
| 124 | L | C | 1.1367 | |
| 125 | T | C | 0.0000 | |
| 126 | Q | C | -0.5919 | |
| 127 | I | C | -0.1496 | |
| 128 | F | C | -0.1675 | |
| 129 | A | C | 0.0000 | |
| 130 | D | C | -2.6287 | |
| 131 | E | C | -3.0547 | |
| 132 | T | C | 0.0000 | |
| 133 | L | C | -1.8061 | |
| 134 | E | C | -3.3660 | |
| 135 | R | C | -2.8975 | |
| 136 | T | C | -1.7092 | |
| 137 | D | C | -2.2566 | |
| 138 | L | C | -1.2501 | |
| 139 | T | C | -0.6567 | |
| 140 | W | C | 0.0243 | |
| 141 | L | C | 0.0000 | |
| 142 | N | C | -0.5519 | |
| 143 | K | C | 0.0000 | |
| 144 | I | C | 0.0000 | |
| 145 | L | C | 0.0000 | |
| 146 | K | C | -0.1814 | |
| 147 | I | C | 0.0000 | |
| 148 | A | C | 0.0000 | |
| 149 | L | C | 0.1110 | |
| 150 | Y | C | 0.4936 | |
| 151 | S | C | 0.0000 | |
| 152 | R | C | -0.3312 | |
| 153 | G | C | -0.3558 | |
| 154 | S | C | 0.1924 | |
| 155 | G | C | 0.0000 | |
| 156 | F | C | 0.1483 | |
| 157 | G | C | 0.0000 | |
| 158 | N | C | -0.7879 | |
| 159 | S | C | 0.0000 | |
| 160 | Q | C | -0.5267 | |
| 161 | E | C | 0.0000 | |
| 162 | K | C | 0.0000 | |
| 163 | A | C | 0.0000 | |
| 164 | F | C | 0.0000 | |
| 165 | F | C | 0.0000 | |
| 166 | V | C | 0.0000 | |
| 167 | F | C | 0.0000 | |
| 168 | A | C | 0.0000 | |
| 169 | L | C | 0.0000 | |
| 170 | L | C | 0.0000 | |
| 171 | L | C | 0.0000 | |
| 172 | H | C | 0.0000 | |
| 173 | Q | C | 0.0000 | |
| 174 | A | C | -1.2019 | |
| 175 | Q | C | -1.4483 | |
| 176 | K | C | -1.6698 | |
| 177 | P | C | -1.6584 | |
| 178 | E | C | -2.2084 | |
| 179 | S | C | -1.3792 | |
| 180 | L | C | -1.2249 | |
| 181 | I | C | 0.0000 | |
| 182 | H | C | -2.0091 | |
| 183 | S | C | 0.0000 | |
| 184 | L | C | 0.0000 | |
| 185 | R | C | -0.4204 | |
| 186 | L | C | 0.0000 | |
| 187 | A | C | 0.0000 | |
| 188 | T | C | 0.0000 | |
| 189 | F | C | 0.0000 | |
| 190 | N | C | -2.1339 | |
| 191 | N | C | -1.9234 | |
| 192 | H | C | 0.0000 | |
| 193 | F | C | 0.0000 | |
| 194 | I | C | 0.0000 | |
| 195 | L | C | 0.0000 | |
| 196 | I | C | 0.0000 | |
| 197 | V | C | 0.0000 | |
| 198 | N | C | -1.1215 | |
| 199 | E | C | -1.5654 | |
| 200 | Q | C | -1.2132 | |
| 201 | F | C | 0.0000 | |
| 202 | L | C | 0.0000 | |
| 203 | M | C | 0.0000 | |
| 204 | D | C | 0.0000 | |
| 205 | P | C | 0.0000 | |
| 206 | W | C | 0.0000 | |
| 207 | L | C | 0.0000 | |
| 208 | N | C | -0.2929 | |
| 209 | L | C | -0.1729 | |
| 210 | A | C | 0.0000 | |
| 211 | F | C | 0.0000 | |
| 212 | P | C | 0.0000 | |
| 213 | L | C | 0.0000 | |
| 214 | S | C | -1.3529 | |
| 215 | K | C | -2.1614 | |
| 216 | G | C | -1.6583 | |
| 217 | N | C | -1.2662 | |
| 218 | Q | C | -1.1647 | |
| 219 | Q | C | -1.0453 | |
| 220 | L | C | 0.6105 | |
| 221 | E | C | 0.0000 | |
| 222 | I | C | 0.0000 | |
| 223 | G | C | -1.1493 | |
| 224 | Y | C | -0.3400 | |
| 225 | V | C | 0.0000 | |
| 226 | F | C | 0.0000 | |
| 227 | E | C | -3.2021 | |
| 228 | R | C | -3.1159 | |
| 229 | F | C | -2.3190 | |
| 230 | G | C | -2.4149 | |
| 231 | R | C | -2.6925 | |
| 232 | L | C | -1.0096 | |
| 233 | V | C | -0.1975 | |
| 234 | N | C | 0.1245 | |
| 235 | Y | C | 0.4633 | |
| 236 | F | C | 0.0000 | |
| 237 | S | C | 0.0000 | |
| 238 | I | C | 0.0000 | |
| 239 | N | C | -1.9386 | |
| 240 | Q | C | -2.7578 | |
| 241 | E | C | -2.8636 | |
| 242 | G | C | -1.8918 | |
| 243 | Q | C | -1.7607 | |
| 244 | C | C | 0.0000 | |
| 245 | F | C | -0.4697 | |
| 246 | T | C | -0.2053 | |
| 247 | H | C | 0.1329 | |
| 248 | T | C | -0.0779 | |
| 249 | V | C | 0.3982 | |
| 250 | R | C | -1.9785 | |
| 251 | E | C | -2.6987 | |
| 252 | G | C | -1.6575 | |
| 253 | G | C | -0.7903 | |
| 254 | T | C | -0.3110 | |
| 255 | I | C | 0.7763 | |
| 256 | E | C | -1.2691 | |
| 257 | R | C | -1.4686 | |
| 258 | D | C | 0.0000 | |
| 259 | P | C | -1.3625 | |
| 260 | S | C | -1.0158 | |
| 261 | S | C | 0.0000 | |
| 262 | E | C | -1.5498 | |
| 263 | K | C | -2.2153 | |
| 264 | D | C | -1.4944 | |
| 265 | M | C | -1.2422 | |
| 266 | A | C | -1.1816 | |
| 267 | N | C | -1.8873 | |
| 268 | C | C | 0.0000 | |
| 269 | I | C | 0.0000 | |
| 270 | H | C | -1.9746 | |
| 271 | S | C | -1.6974 | |
| 272 | L | C | 0.0000 | |
| 273 | L | C | -2.1467 | |
| 274 | D | C | -2.7946 | |
| 275 | H | C | -2.6615 | |
| 276 | R | C | -3.3981 | |
| 277 | D | C | -3.0182 | |
| 278 | Y | C | -1.7590 | |
| 279 | F | C | 0.0000 | |
| 280 | D | C | -1.5573 | |
| 281 | L | C | 0.0000 | |
| 282 | S | C | -0.5051 | |
| 283 | I | C | 0.0000 | |
| 284 | V | C | 0.6498 | |
| 64 | S | D | -0.4329 | |
| 65 | T | D | -0.6085 | |
| 66 | H | D | -0.6993 | |
| 67 | S | D | -0.7706 | |
| 68 | Q | D | -1.1760 | |
| 69 | V | D | 0.0000 | |
| 70 | Q | D | -1.0610 | |
| 71 | E | D | -1.4147 | |
| 72 | V | D | 0.0000 | |
| 73 | K | D | -1.2778 | |
| 74 | A | D | -0.9248 | |
| 75 | K | D | -0.8598 | |
| 76 | V | D | 0.0000 | |
| 77 | R | D | -1.6412 | |
| 78 | T | D | -1.3552 | |
| 79 | V | D | 0.0000 | |
| 80 | N | D | -2.0174 | |
| 81 | D | D | -2.9788 | |
| 82 | K | D | -2.7010 | |
| 83 | F | D | -1.5375 | |
| 84 | H | D | -1.6314 | |
| 85 | L | D | -1.3157 | |
| 86 | N | D | -2.0847 | |
| 87 | A | D | -1.8632 | |
| 88 | E | D | -2.5546 | |
| 89 | E | D | -1.9033 | |
| 90 | K | D | -1.7992 | |
| 91 | K | D | -1.4207 | |
| 92 | L | D | 0.0000 | |
| 93 | W | D | -0.5046 | |
| 94 | E | D | 0.0000 | |
| 95 | L | D | 0.0000 | |
| 96 | I | D | 0.0000 | |
| 97 | L | D | 0.2344 | |
| 98 | L | D | 0.0000 | |
| 99 | G | D | 0.0000 | |
| 100 | N | D | 0.0000 | |
| 101 | Q | D | 0.0000 | |
| 102 | L | D | -0.1805 | |
| 103 | A | D | 0.0000 | |
| 104 | Q | D | -0.8289 | |
| 105 | N | D | -1.4115 | |
| 106 | I | D | 0.0000 | |
| 107 | S | D | -0.6006 | |
| 108 | S | D | 0.0000 | |
| 109 | C | D | -1.8288 | |
| 110 | D | D | -1.8850 | |
| 111 | L | D | -1.0026 | |
| 112 | P | D | -0.8574 | |
| 113 | T | D | -0.8105 | |
| 114 | D | D | -1.6526 | |
| 115 | N | D | -2.5136 | |
| 116 | E | D | -3.2844 | |
| 117 | D | D | -2.8070 | |
| 118 | D | D | -1.9277 | |
| 119 | A | D | -1.5991 | |
| 120 | S | D | -0.6603 | |
| 121 | L | D | 0.4992 | |
| 122 | V | D | 0.0000 | |
| 123 | K | D | -0.5314 | |
| 124 | L | D | 1.1348 | |
| 125 | T | D | 0.0000 | |
| 126 | Q | D | -0.5765 | |
| 127 | I | D | -0.1257 | |
| 128 | F | D | -0.1521 | |
| 129 | A | D | 0.0000 | |
| 130 | D | D | -2.6064 | |
| 131 | E | D | -3.0285 | |
| 132 | T | D | 0.0000 | |
| 133 | L | D | -1.7760 | |
| 134 | E | D | -3.3362 | |
| 135 | R | D | -2.8373 | |
| 136 | T | D | -1.6756 | |
| 137 | D | D | -2.2300 | |
| 138 | L | D | -1.1986 | |
| 139 | T | D | -0.6360 | |
| 140 | W | D | 0.0083 | |
| 141 | L | D | 0.0000 | |
| 142 | N | D | -0.5478 | |
| 143 | K | D | 0.0000 | |
| 144 | I | D | 0.0000 | |
| 145 | L | D | 0.0000 | |
| 146 | K | D | -0.2297 | |
| 147 | I | D | 0.0000 | |
| 148 | A | D | 0.0000 | |
| 149 | L | D | 0.0831 | |
| 150 | Y | D | 0.4609 | |
| 151 | S | D | 0.0000 | |
| 152 | R | D | -0.4530 | |
| 153 | G | D | -0.4423 | |
| 154 | S | D | 0.0904 | |
| 155 | G | D | -0.3782 | |
| 156 | F | D | 0.0098 | |
| 157 | G | D | 0.0000 | |
| 158 | N | D | -0.8195 | |
| 159 | S | D | 0.0000 | |
| 160 | Q | D | -0.4790 | |
| 161 | E | D | 0.0000 | |
| 162 | K | D | 0.0000 | |
| 163 | A | D | 0.0000 | |
| 164 | F | D | 0.0000 | |
| 165 | F | D | 0.0000 | |
| 166 | V | D | 0.0000 | |
| 167 | F | D | 0.0000 | |
| 168 | A | D | 0.0000 | |
| 169 | L | D | 0.0000 | |
| 170 | L | D | 0.0000 | |
| 171 | L | D | 0.0000 | |
| 172 | H | D | 0.0000 | |
| 173 | Q | D | 0.0000 | |
| 174 | A | D | -1.2946 | |
| 175 | Q | D | -1.6578 | |
| 176 | K | D | -2.0294 | |
| 177 | P | D | -1.8238 | |
| 178 | E | D | -2.3526 | |
| 179 | S | D | -1.3072 | |
| 180 | L | D | -1.0881 | |
| 181 | I | D | 0.0000 | |
| 182 | H | D | -2.1985 | |
| 183 | S | D | -1.6300 | |
| 184 | L | D | 0.0000 | |
| 185 | R | D | -0.4636 | |
| 186 | L | D | 0.0000 | |
| 187 | A | D | 0.0000 | |
| 188 | T | D | 0.0000 | |
| 189 | F | D | 0.0000 | |
| 190 | N | D | -2.0961 | |
| 191 | N | D | -1.9095 | |
| 192 | H | D | 0.0000 | |
| 193 | F | D | 0.0000 | |
| 194 | I | D | 0.0000 | |
| 195 | L | D | 0.0000 | |
| 196 | I | D | 0.0000 | |
| 197 | V | D | 0.0000 | |
| 198 | N | D | -1.2313 | |
| 199 | E | D | -1.6711 | |
| 200 | Q | D | -1.1992 | |
| 201 | F | D | 0.0000 | |
| 202 | L | D | 0.0000 | |
| 203 | M | D | 0.0000 | |
| 204 | D | D | 0.0000 | |
| 205 | P | D | 0.0000 | |
| 206 | W | D | -0.1775 | |
| 207 | L | D | 0.0000 | |
| 208 | N | D | -0.2445 | |
| 209 | L | D | -0.1206 | |
| 210 | A | D | 0.0000 | |
| 211 | F | D | 0.0000 | |
| 212 | P | D | 0.0000 | |
| 213 | L | D | 0.0000 | |
| 214 | S | D | -1.3958 | |
| 215 | K | D | -2.2123 | |
| 216 | G | D | -1.7716 | |
| 217 | N | D | -1.5471 | |
| 218 | Q | D | -1.2479 | |
| 219 | Q | D | -1.1649 | |
| 220 | L | D | 0.5278 | |
| 221 | E | D | 0.0000 | |
| 222 | I | D | 0.0000 | |
| 223 | G | D | -1.2319 | |
| 224 | Y | D | -0.3090 | |
| 225 | V | D | 0.0000 | |
| 226 | F | D | 0.0000 | |
| 227 | E | D | -3.1194 | |
| 228 | R | D | -2.9882 | |
| 229 | F | D | -2.2134 | |
| 230 | G | D | -2.3587 | |
| 231 | R | D | -2.7155 | |
| 232 | L | D | -0.9234 | |
| 233 | V | D | -0.1098 | |
| 234 | N | D | 0.1691 | |
| 235 | Y | D | 0.4714 | |
| 236 | F | D | 0.0000 | |
| 237 | S | D | 0.0000 | |
| 238 | I | D | 0.0000 | |
| 239 | N | D | -1.9881 | |
| 240 | Q | D | -2.7890 | |
| 241 | E | D | -2.8738 | |
| 242 | G | D | -1.9219 | |
| 243 | Q | D | -1.8538 | |
| 244 | C | D | 0.0000 | |
| 245 | F | D | -0.5438 | |
| 246 | T | D | -0.2024 | |
| 247 | H | D | 0.0000 | |
| 248 | T | D | -0.0024 | |
| 249 | V | D | 0.4439 | |
| 250 | R | D | -1.9624 | |
| 251 | E | D | -2.6978 | |
| 252 | G | D | -1.6374 | |
| 253 | G | D | -0.7523 | |
| 254 | T | D | -0.2639 | |
| 255 | I | D | 0.7877 | |
| 256 | E | D | -1.3214 | |
| 257 | R | D | -1.6109 | |
| 258 | D | D | -1.2609 | |
| 259 | P | D | -1.5066 | |
| 260 | S | D | -1.0278 | |
| 261 | S | D | 0.0000 | |
| 262 | E | D | -1.6727 | |
| 263 | K | D | -2.2488 | |
| 264 | D | D | -1.4732 | |
| 265 | M | D | -1.2654 | |
| 266 | A | D | -1.1940 | |
| 267 | N | D | -1.8966 | |
| 268 | C | D | 0.0000 | |
| 269 | I | D | 0.0000 | |
| 270 | H | D | -2.0014 | |
| 271 | S | D | -1.7361 | |
| 272 | L | D | 0.0000 | |
| 273 | L | D | -2.2438 | |
| 274 | D | D | -2.8256 | |
| 275 | H | D | -2.7025 | |
| 276 | R | D | -3.4688 | |
| 277 | D | D | -3.0819 | |
| 278 | Y | D | -1.8205 | |
| 279 | F | D | 0.0000 | |
| 280 | D | D | -1.6426 | |
| 281 | L | D | 0.0000 | |
| 282 | S | D | -0.2234 | |
| 283 | I | D | 0.0000 | |
| 284 | V | D | 1.5625 |
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 | -0.6507 | 2.8223 | View | CSV | PDB |
| 4.5 | -0.7238 | 2.8084 | View | CSV | PDB |
| 5.0 | -0.8129 | 2.7906 | View | CSV | PDB |
| 5.5 | -0.9019 | 2.7693 | View | CSV | PDB |
| 6.0 | -0.9764 | 2.747 | View | CSV | PDB |
| 6.5 | -1.0276 | 2.7293 | View | CSV | PDB |
| 7.0 | -1.0553 | 2.7194 | View | CSV | PDB |
| 7.5 | -1.0666 | 2.7153 | View | CSV | PDB |
| 8.0 | -1.0685 | 2.7139 | View | CSV | PDB |
| 8.5 | -1.0623 | 2.7134 | View | CSV | PDB |
| 9.0 | -1.0461 | 2.7132 | 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