| Chain sequence(s) |
A: TRIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL
B: RIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNVQGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL input PDB |
| Selected Chain(s) | A,B |
| 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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:12:21)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/26abafccb578270/tmp/folded.pdb (00:12:21)
[INFO] Main: Simulation completed successfully. (00:21:52)
|
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 |
|---|---|---|---|---|
| 19 | T | A | -1.3697 | |
| 20 | R | A | -2.5779 | |
| 21 | I | A | 0.0000 | |
| 22 | K | A | -1.2428 | |
| 23 | K | A | 0.0000 | |
| 24 | I | A | 0.0000 | |
| 25 | S | A | 0.0000 | |
| 26 | I | A | 0.0000 | |
| 27 | E | A | 0.0000 | |
| 28 | G | A | 0.0000 | |
| 29 | N | A | 0.0000 | |
| 30 | I | A | 0.0000 | |
| 31 | A | A | -0.2881 | |
| 32 | A | A | 0.0000 | |
| 33 | G | A | -0.0985 | |
| 34 | K | A | 0.0000 | |
| 35 | S | A | -0.1718 | |
| 36 | T | A | 0.1643 | |
| 37 | F | A | 0.0000 | |
| 38 | V | A | 0.0000 | |
| 39 | N | A | -0.2287 | |
| 40 | I | A | 0.5620 | |
| 41 | L | A | 0.0000 | |
| 42 | K | A | -0.9553 | |
| 43 | Q | A | -1.2457 | |
| 44 | L | A | -0.2639 | |
| 45 | S | A | -1.3683 | |
| 46 | E | A | -2.6216 | |
| 47 | D | A | -2.7602 | |
| 48 | W | A | -1.4563 | |
| 49 | E | A | -1.3134 | |
| 50 | V | A | 0.0000 | |
| 51 | V | A | 0.0000 | |
| 52 | P | A | -0.4077 | |
| 53 | E | A | -0.3214 | |
| 54 | P | A | -0.2669 | |
| 55 | V | A | 0.0337 | |
| 56 | A | A | -0.3516 | |
| 57 | R | A | -1.0444 | |
| 58 | W | A | 0.0000 | |
| 59 | S | A | -1.0168 | |
| 60 | N | A | -1.5663 | |
| 61 | V | A | 0.0000 | |
| 62 | Q | A | -1.6529 | |
| 63 | S | A | -0.9308 | |
| 64 | T | A | -1.1860 | |
| 65 | Q | A | -1.9437 | |
| 66 | D | A | -1.9998 | |
| 67 | E | A | -2.0535 | |
| 68 | F | A | 0.0868 | |
| 69 | E | A | -1.7309 | |
| 70 | E | A | -2.0976 | |
| 71 | L | A | 0.4057 | |
| 72 | T | A | -0.0220 | |
| 73 | M | A | -0.5679 | |
| 74 | S | A | -1.5963 | |
| 75 | Q | A | -2.9202 | |
| 76 | K | A | -3.0484 | |
| 77 | N | A | -2.7539 | |
| 78 | G | A | -2.3105 | |
| 79 | G | A | -1.6395 | |
| 80 | N | A | -1.0112 | |
| 81 | V | A | 0.0000 | |
| 82 | L | A | 0.0000 | |
| 83 | Q | A | -1.6154 | |
| 84 | M | A | -1.3161 | |
| 85 | M | A | 0.0000 | |
| 86 | Y | A | -1.6657 | |
| 87 | E | A | -2.9831 | |
| 88 | K | A | -3.2013 | |
| 89 | P | A | -2.4998 | |
| 90 | E | A | -3.1582 | |
| 91 | R | A | -1.9640 | |
| 92 | W | A | -1.2856 | |
| 93 | S | A | 0.0000 | |
| 94 | F | A | 0.0000 | |
| 95 | T | A | 0.0000 | |
| 96 | F | A | 0.0000 | |
| 97 | Q | A | 0.0000 | |
| 98 | T | A | 0.0000 | |
| 99 | Y | A | 0.0000 | |
| 100 | A | A | 0.0000 | |
| 101 | C | A | 0.0000 | |
| 102 | L | A | 0.0000 | |
| 103 | S | A | 0.0000 | |
| 104 | R | A | 0.0000 | |
| 105 | I | A | 0.0000 | |
| 106 | R | A | -0.2079 | |
| 107 | A | A | -0.0971 | |
| 108 | Q | A | 0.0000 | |
| 109 | L | A | -0.2144 | |
| 110 | A | A | -0.5285 | |
| 111 | S | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | N | A | -1.8037 | |
| 114 | G | A | -1.6504 | |
| 115 | K | A | -1.9447 | |
| 116 | L | A | -2.8057 | |
| 117 | K | A | -3.4259 | |
| 118 | D | A | -3.3622 | |
| 119 | A | A | -3.3870 | |
| 120 | E | A | -3.7696 | |
| 121 | K | A | -3.4412 | |
| 122 | P | A | 0.0000 | |
| 123 | V | A | 0.0000 | |
| 124 | L | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | F | A | 0.0000 | |
| 127 | E | A | 0.0000 | |
| 128 | R | A | 0.0000 | |
| 129 | S | A | 0.0000 | |
| 130 | V | A | 0.0000 | |
| 131 | Y | A | 0.0000 | |
| 132 | S | A | 0.0000 | |
| 133 | D | A | 0.0000 | |
| 134 | R | A | 0.0000 | |
| 135 | Y | A | -0.2109 | |
| 136 | I | A | 0.0000 | |
| 137 | F | A | -0.0675 | |
| 138 | A | A | 0.0000 | |
| 139 | S | A | -0.5398 | |
| 140 | N | A | 0.0000 | |
| 141 | L | A | 0.0000 | |
| 142 | Y | A | -1.9090 | |
| 143 | E | A | -2.3731 | |
| 144 | S | A | -2.2576 | |
| 145 | E | A | -3.1858 | |
| 146 | S | A | -2.6967 | |
| 147 | M | A | 0.0000 | |
| 148 | N | A | -2.4881 | |
| 149 | E | A | -2.5010 | |
| 150 | T | A | 0.0000 | |
| 151 | E | A | 0.0000 | |
| 152 | W | A | -0.9383 | |
| 153 | T | A | -1.0957 | |
| 154 | I | A | 0.0000 | |
| 155 | Y | A | 0.0000 | |
| 156 | Q | A | -0.5832 | |
| 157 | D | A | -0.6198 | |
| 158 | W | A | 0.0000 | |
| 159 | H | A | 0.0000 | |
| 160 | D | A | -1.1349 | |
| 161 | W | A | -0.9105 | |
| 162 | M | A | 0.0000 | |
| 163 | N | A | -1.4802 | |
| 164 | N | A | -2.1447 | |
| 165 | Q | A | -1.9846 | |
| 166 | F | A | -1.2903 | |
| 167 | G | A | -1.8396 | |
| 168 | Q | A | -1.9725 | |
| 169 | S | A | -1.1746 | |
| 170 | L | A | 0.0000 | |
| 171 | E | A | -1.3620 | |
| 172 | L | A | 0.0000 | |
| 173 | D | A | -1.0053 | |
| 174 | G | A | 0.0000 | |
| 175 | I | A | 0.0000 | |
| 176 | I | A | 0.0000 | |
| 177 | Y | A | 0.0000 | |
| 178 | L | A | 0.0000 | |
| 179 | Q | A | -0.5340 | |
| 180 | A | A | 0.0000 | |
| 181 | T | A | -1.0884 | |
| 182 | P | A | -1.5342 | |
| 183 | E | A | -2.3091 | |
| 184 | T | A | -1.5602 | |
| 185 | C | A | 0.0000 | |
| 186 | L | A | -0.5917 | |
| 187 | H | A | -0.9787 | |
| 188 | R | A | -0.5679 | |
| 189 | I | A | 0.0000 | |
| 190 | Y | A | 0.3156 | |
| 191 | L | A | 0.6450 | |
| 192 | R | A | -1.5306 | |
| 193 | G | A | -1.3619 | |
| 194 | R | A | -1.7647 | |
| 195 | N | A | -2.2505 | |
| 196 | E | A | -1.7817 | |
| 197 | E | A | 0.0000 | |
| 198 | Q | A | -1.4144 | |
| 199 | G | A | -1.0150 | |
| 200 | I | A | 0.0000 | |
| 201 | P | A | -0.7638 | |
| 202 | L | A | -1.3440 | |
| 203 | E | A | -2.3531 | |
| 204 | Y | A | -1.2792 | |
| 205 | L | A | 0.0000 | |
| 206 | E | A | -1.8060 | |
| 207 | K | A | -1.5959 | |
| 208 | L | A | 0.0000 | |
| 209 | H | A | -0.4844 | |
| 210 | Y | A | 0.5433 | |
| 211 | K | A | 0.0438 | |
| 212 | H | A | 0.0000 | |
| 213 | E | A | 0.0078 | |
| 214 | S | A | -0.4328 | |
| 215 | W | A | 0.0000 | |
| 216 | L | A | 0.0000 | |
| 217 | L | A | 0.1400 | |
| 218 | H | A | -1.0632 | |
| 219 | R | A | -1.7415 | |
| 220 | T | A | -1.2065 | |
| 221 | L | A | -1.1308 | |
| 222 | K | A | -2.4119 | |
| 223 | T | A | -1.8382 | |
| 224 | N | A | -2.1385 | |
| 225 | F | A | -1.7674 | |
| 226 | D | A | -2.7698 | |
| 227 | Y | A | -1.8714 | |
| 228 | L | A | 0.0000 | |
| 229 | Q | A | -3.0385 | |
| 230 | E | A | -2.7929 | |
| 231 | V | A | 0.0000 | |
| 232 | P | A | -0.5565 | |
| 233 | I | A | 0.0734 | |
| 234 | L | A | 0.0968 | |
| 235 | T | A | -0.0172 | |
| 236 | L | A | 0.0000 | |
| 237 | D | A | -1.3854 | |
| 238 | V | A | -1.5034 | |
| 239 | N | A | -2.2649 | |
| 240 | E | A | -3.5839 | |
| 241 | D | A | -3.4175 | |
| 242 | F | A | -2.1445 | |
| 243 | K | A | -3.3317 | |
| 244 | D | A | -3.8875 | |
| 245 | K | A | -2.9649 | |
| 246 | Y | A | -2.3465 | |
| 247 | E | A | -2.9679 | |
| 248 | S | A | -2.1858 | |
| 249 | L | A | 0.0000 | |
| 250 | V | A | -1.9642 | |
| 251 | E | A | -3.4841 | |
| 252 | K | A | -2.8756 | |
| 253 | V | A | 0.0000 | |
| 254 | K | A | -2.7927 | |
| 255 | E | A | -3.0619 | |
| 256 | F | A | 0.0000 | |
| 257 | L | A | 0.0000 | |
| 258 | S | A | -0.8467 | |
| 259 | T | A | -0.3280 | |
| 260 | L | A | 0.3208 | |
| 20 | R | B | -1.9246 | |
| 21 | I | B | -1.4142 | |
| 22 | K | B | -1.1629 | |
| 23 | K | B | -1.1218 | |
| 24 | I | B | 0.0000 | |
| 25 | S | B | 0.0000 | |
| 26 | I | B | 0.0000 | |
| 27 | E | B | 0.0000 | |
| 28 | G | B | 0.0000 | |
| 29 | N | B | 0.0000 | |
| 30 | I | B | 0.1435 | |
| 31 | A | B | -0.1122 | |
| 32 | A | B | 0.0000 | |
| 33 | G | B | 0.0299 | |
| 34 | K | B | 0.0000 | |
| 35 | S | B | -0.3178 | |
| 36 | T | B | 0.0748 | |
| 37 | F | B | 0.0000 | |
| 38 | V | B | 0.0000 | |
| 39 | N | B | -0.8265 | |
| 40 | I | B | 0.0652 | |
| 41 | L | B | 0.0000 | |
| 42 | K | B | -1.4895 | |
| 43 | Q | B | -1.6345 | |
| 44 | L | B | -0.5131 | |
| 45 | S | B | -1.5370 | |
| 46 | E | B | -2.7878 | |
| 47 | D | B | -2.5467 | |
| 48 | W | B | -1.8736 | |
| 49 | E | B | -2.5024 | |
| 50 | V | B | 0.0000 | |
| 51 | V | B | 0.0000 | |
| 52 | P | B | -0.3940 | |
| 53 | E | B | -0.0325 | |
| 54 | P | B | 0.1323 | |
| 55 | V | B | 0.8333 | |
| 56 | A | B | -0.2017 | |
| 57 | R | B | -1.4234 | |
| 58 | W | B | 0.0000 | |
| 59 | S | B | 0.0000 | |
| 60 | N | B | -2.1470 | |
| 61 | V | B | 0.0000 | |
| 62 | Q | B | -2.1884 | |
| 78 | G | B | -1.8743 | |
| 79 | G | B | -1.7332 | |
| 80 | N | B | -1.3656 | |
| 81 | V | B | 0.0000 | |
| 82 | L | B | 0.0000 | |
| 83 | Q | B | -1.4845 | |
| 84 | M | B | -1.1591 | |
| 85 | M | B | 0.0000 | |
| 86 | Y | B | -1.4122 | |
| 87 | E | B | -2.6880 | |
| 88 | K | B | -2.7316 | |
| 89 | P | B | -2.3101 | |
| 90 | E | B | -3.0404 | |
| 91 | R | B | -1.8121 | |
| 92 | W | B | 0.0000 | |
| 93 | S | B | 0.0000 | |
| 94 | F | B | 0.0000 | |
| 95 | T | B | 0.0000 | |
| 96 | F | B | 0.0000 | |
| 97 | Q | B | 0.0000 | |
| 98 | T | B | 0.0000 | |
| 99 | Y | B | 0.0000 | |
| 100 | A | B | 0.0000 | |
| 101 | C | B | 0.0000 | |
| 102 | L | B | 0.0000 | |
| 103 | S | B | 0.0000 | |
| 104 | R | B | 0.0000 | |
| 105 | I | B | 0.0000 | |
| 106 | R | B | -0.2961 | |
| 107 | A | B | -0.1391 | |
| 108 | Q | B | 0.0000 | |
| 109 | L | B | -0.3403 | |
| 110 | A | B | -0.3891 | |
| 111 | S | B | -0.6820 | |
| 112 | L | B | -0.6886 | |
| 113 | N | B | -1.3328 | |
| 114 | G | B | -1.2101 | |
| 118 | D | B | -2.3466 | |
| 119 | A | B | -2.5032 | |
| 120 | E | B | -2.9230 | |
| 121 | K | B | -2.6723 | |
| 122 | P | B | -2.2810 | |
| 123 | V | B | 0.0000 | |
| 124 | L | B | 0.0000 | |
| 125 | F | B | 0.0000 | |
| 126 | F | B | 0.0000 | |
| 127 | E | B | 0.0000 | |
| 128 | R | B | 0.0000 | |
| 129 | S | B | 0.0000 | |
| 130 | V | B | 0.0000 | |
| 131 | Y | B | 0.0000 | |
| 132 | S | B | 0.0000 | |
| 133 | D | B | 0.0000 | |
| 134 | R | B | 0.0000 | |
| 135 | Y | B | -0.2227 | |
| 136 | I | B | 0.0000 | |
| 137 | F | B | -0.0437 | |
| 138 | A | B | 0.0000 | |
| 139 | S | B | -0.5444 | |
| 140 | N | B | 0.0000 | |
| 141 | L | B | 0.0000 | |
| 142 | Y | B | -2.0018 | |
| 143 | E | B | -2.3948 | |
| 144 | S | B | -2.2231 | |
| 145 | E | B | -3.2036 | |
| 146 | S | B | -2.6022 | |
| 147 | M | B | 0.0000 | |
| 148 | N | B | -2.6275 | |
| 149 | E | B | -2.4549 | |
| 150 | T | B | 0.0000 | |
| 151 | E | B | 0.0000 | |
| 152 | W | B | -1.1105 | |
| 153 | T | B | -0.7927 | |
| 154 | I | B | 0.0000 | |
| 155 | Y | B | 0.0000 | |
| 156 | Q | B | -0.3252 | |
| 157 | D | B | 0.0000 | |
| 158 | W | B | 0.0000 | |
| 159 | H | B | 0.0000 | |
| 160 | D | B | -0.8765 | |
| 161 | W | B | 0.0000 | |
| 162 | M | B | 0.0000 | |
| 163 | N | B | -1.4843 | |
| 164 | N | B | -2.0546 | |
| 165 | Q | B | -1.8152 | |
| 167 | G | B | -1.6045 | |
| 168 | Q | B | -2.1908 | |
| 169 | S | B | -1.5309 | |
| 170 | L | B | 0.0000 | |
| 171 | E | B | -1.7909 | |
| 172 | L | B | 0.0000 | |
| 173 | D | B | -0.9381 | |
| 174 | G | B | 0.0000 | |
| 175 | I | B | 0.0000 | |
| 176 | I | B | 0.0000 | |
| 177 | Y | B | 0.0000 | |
| 178 | L | B | 0.0000 | |
| 179 | Q | B | -0.4944 | |
| 180 | A | B | 0.0000 | |
| 181 | T | B | -0.9316 | |
| 182 | P | B | 0.0000 | |
| 183 | E | B | -2.2668 | |
| 184 | T | B | -1.6563 | |
| 185 | C | B | 0.0000 | |
| 186 | L | B | -0.6899 | |
| 187 | H | B | -0.8482 | |
| 188 | R | B | -0.4302 | |
| 189 | I | B | 0.0000 | |
| 190 | Y | B | 0.2314 | |
| 191 | L | B | 0.5098 | |
| 192 | R | B | -1.8088 | |
| 193 | G | B | -1.8481 | |
| 194 | R | B | -2.7385 | |
| 195 | N | B | -2.6195 | |
| 196 | E | B | 0.0000 | |
| 197 | E | B | -1.6283 | |
| 198 | Q | B | -1.4645 | |
| 199 | G | B | -1.0078 | |
| 200 | I | B | 0.0000 | |
| 201 | P | B | -0.8243 | |
| 202 | L | B | -1.3773 | |
| 203 | E | B | -2.3122 | |
| 204 | Y | B | -1.1984 | |
| 205 | L | B | 0.0000 | |
| 206 | E | B | -1.6629 | |
| 207 | K | B | -1.4112 | |
| 208 | L | B | 0.0000 | |
| 209 | H | B | -0.3978 | |
| 210 | Y | B | 0.4854 | |
| 211 | K | B | -0.0737 | |
| 212 | H | B | 0.0000 | |
| 213 | E | B | -0.0675 | |
| 214 | S | B | -0.3784 | |
| 215 | W | B | 0.0000 | |
| 216 | L | B | 0.0000 | |
| 217 | L | B | 0.3268 | |
| 218 | H | B | -0.7901 | |
| 219 | R | B | -1.2749 | |
| 220 | T | B | -0.9610 | |
| 221 | L | B | -1.1069 | |
| 222 | K | B | -2.3445 | |
| 223 | T | B | -1.7584 | |
| 224 | N | B | -2.3955 | |
| 225 | F | B | -1.7486 | |
| 226 | D | B | -2.7202 | |
| 227 | Y | B | -1.8823 | |
| 228 | L | B | 0.0000 | |
| 229 | Q | B | -2.9000 | |
| 230 | E | B | -2.6617 | |
| 231 | V | B | 0.0000 | |
| 232 | P | B | -0.6068 | |
| 233 | I | B | 0.1589 | |
| 234 | L | B | 0.0000 | |
| 235 | T | B | -0.0840 | |
| 236 | L | B | 0.0000 | |
| 237 | D | B | -1.2629 | |
| 238 | V | B | 0.0000 | |
| 239 | N | B | -1.9374 | |
| 240 | E | B | -3.0250 | |
| 241 | D | B | -2.7408 | |
| 242 | F | B | -1.0563 | |
| 243 | K | B | -2.7584 | |
| 244 | D | B | -3.4055 | |
| 245 | K | B | -2.4985 | |
| 246 | Y | B | -1.9509 | |
| 247 | E | B | -2.7597 | |
| 248 | S | B | -2.2574 | |
| 249 | L | B | 0.0000 | |
| 250 | V | B | -1.9637 | |
| 251 | E | B | -3.5677 | |
| 252 | K | B | -2.9880 | |
| 253 | V | B | 0.0000 | |
| 254 | K | B | -3.0462 | |
| 255 | E | B | -3.2178 | |
| 256 | F | B | 0.0000 | |
| 257 | L | B | 0.0000 | |
| 258 | S | B | -1.0520 | |
| 259 | T | B | -0.5140 | |
| 260 | L | B | -0.0025 |
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 | -0.6883 | 3.8781 | View | CSV | PDB |
| 4.5 | -0.7761 | 3.5219 | View | CSV | PDB |
| 5.0 | -0.8893 | 3.0204 | View | CSV | PDB |
| 5.5 | -1.0073 | 2.451 | View | CSV | PDB |
| 6.0 | -1.1099 | 1.8972 | View | CSV | PDB |
| 6.5 | -1.1812 | 1.5878 | View | CSV | PDB |
| 7.0 | -1.214 | 1.5768 | View | CSV | PDB |
| 7.5 | -1.2158 | 1.5726 | View | CSV | PDB |
| 8.0 | -1.1995 | 1.5711 | View | CSV | PDB |
| 8.5 | -1.1727 | 1.5706 | View | CSV | PDB |
| 9.0 | -1.1375 | 1.5705 | 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