| Chain sequence(s) |
A: EVQLVESGGGLVQPGGSLRLSCAASGFNISYYYIHWVRQAPGKGLEWVASISSSYGSTSYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCAREVMWRFSHIGLRYESSMDITYVMDYWGQGTLVTVSSASASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKV
B: DIQMTQSPSSLSASVGDRVTITCRASQSVSSAVAWYQQKPGKAPKLLIYSASSLYSGVPSRFSGSRSGTDFTLTISSLQPEDFATYYCQQSAHYHHAPITFGQGTKVEIKRGQPKANPTVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADGSPVKAGVETTKPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS 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 |
| Mutated residues | FY104A,WD102A |
| Energy difference between WT (input) and mutated protein (by FoldX) | 1.25954 kcal/mol
CAUTION: Your mutation/s can destabilize the protein structure |
| 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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] FoldX: Building mutant model (00:01:45)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:01:56)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/3427c9932f18881/tmp/folded.pdb (00:01:56)
[INFO] Main: Simulation completed successfully. (00:04:08)
|
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 |
|---|---|---|---|---|
| 1 | E | A | -2.1170 | |
| 2 | V | A | -1.2829 | |
| 3 | Q | A | -1.0729 | |
| 4 | L | A | 0.0000 | |
| 5 | V | A | 1.0937 | |
| 6 | E | A | 0.0000 | |
| 7 | S | A | -0.3498 | |
| 8 | G | A | -0.9445 | |
| 9 | G | A | -0.4996 | |
| 10 | G | A | 0.0000 | |
| 11 | L | A | -0.0624 | |
| 12 | V | A | 0.0000 | |
| 13 | Q | A | -1.7895 | |
| 14 | P | A | -1.9357 | |
| 15 | G | A | -1.5729 | |
| 16 | G | A | -1.2112 | |
| 17 | S | A | -1.4271 | |
| 18 | L | A | -1.0947 | |
| 19 | R | A | -2.1676 | |
| 20 | L | A | 0.0000 | |
| 21 | S | A | -0.2916 | |
| 22 | C | A | 0.0000 | |
| 23 | A | A | 0.0032 | |
| 24 | A | A | -0.4087 | |
| 25 | S | A | -1.0700 | |
| 26 | G | A | -1.3954 | |
| 27 | F | A | -0.5435 | |
| 28 | N | A | -0.4975 | |
| 29 | I | A | 0.0000 | |
| 30 | S | A | 0.4689 | |
| 31 | Y | A | 1.4718 | |
| 32 | Y | A | 1.0737 | |
| 33 | Y | A | 0.7871 | |
| 34 | I | A | 0.0000 | |
| 35 | H | A | 0.0000 | |
| 36 | W | A | 0.0000 | |
| 37 | V | A | 0.0000 | |
| 38 | R | A | 0.0000 | |
| 39 | Q | A | -0.7857 | |
| 40 | A | A | -1.1937 | |
| 41 | P | A | -0.9637 | |
| 42 | G | A | -1.4757 | |
| 43 | K | A | -2.3876 | |
| 44 | G | A | -1.6408 | |
| 45 | L | A | 0.0000 | |
| 46 | E | A | -1.0645 | |
| 47 | W | A | 0.0000 | |
| 48 | V | A | 0.0000 | |
| 49 | A | A | 0.0000 | |
| 50 | S | A | 0.0000 | |
| 51 | I | A | 0.0000 | |
| 52 | S | A | 0.0000 | |
| 53 | S | A | 0.2378 | |
| 54 | S | A | 0.5892 | |
| 55 | Y | A | 1.0933 | |
| 56 | G | A | 0.0144 | |
| 57 | S | A | 0.0347 | |
| 58 | T | A | -0.0383 | |
| 59 | S | A | -0.4941 | |
| 60 | Y | A | -0.9693 | |
| 61 | A | A | -1.4525 | |
| 62 | D | A | -2.5273 | |
| 63 | S | A | -1.7969 | |
| 64 | V | A | 0.0000 | |
| 65 | K | A | -2.6522 | |
| 66 | G | A | -1.7838 | |
| 67 | R | A | -1.6138 | |
| 68 | F | A | 0.0000 | |
| 69 | T | A | -0.9708 | |
| 70 | I | A | 0.0000 | |
| 71 | S | A | -0.3545 | |
| 72 | A | A | -0.6340 | |
| 73 | D | A | -1.1318 | |
| 74 | T | A | -1.1707 | |
| 75 | S | A | -1.3340 | |
| 76 | K | A | -2.1458 | |
| 77 | N | A | -1.4645 | |
| 78 | T | A | 0.0000 | |
| 79 | A | A | 0.0000 | |
| 80 | Y | A | -0.5999 | |
| 81 | L | A | 0.0000 | |
| 82 | Q | A | -1.5811 | |
| 83 | M | A | 0.0000 | |
| 84 | N | A | -1.5847 | |
| 85 | S | A | -1.4176 | |
| 86 | L | A | 0.0000 | |
| 87 | R | A | -2.8934 | |
| 88 | A | A | -2.0000 | |
| 89 | E | A | -2.4216 | |
| 90 | D | A | 0.0000 | |
| 91 | T | A | -0.8346 | |
| 92 | A | A | 0.0000 | |
| 93 | V | A | 0.2170 | |
| 94 | Y | A | 0.0000 | |
| 95 | Y | A | 0.0000 | |
| 96 | C | A | 0.0000 | |
| 97 | A | A | 0.0000 | |
| 98 | R | A | 0.0000 | |
| 99 | E | A | 0.0000 | |
| 100 | V | A | 0.5870 | |
| 101 | M | A | 0.3647 | |
| 102 | D | A | -0.7377 | mutated: WD102A |
| 103 | R | A | -1.6286 | |
| 104 | Y | A | -0.3606 | mutated: FY104A |
| 105 | S | A | -0.5305 | |
| 106 | H | A | -0.6037 | |
| 107 | I | A | 1.2958 | |
| 108 | G | A | 0.1880 | |
| 109 | L | A | 0.8013 | |
| 110 | R | A | -0.9680 | |
| 111 | Y | A | 0.0497 | |
| 112 | E | A | -1.5442 | |
| 113 | S | A | -0.6909 | |
| 114 | S | A | -0.7277 | |
| 115 | M | A | -0.5204 | |
| 116 | D | A | -0.5563 | |
| 117 | I | A | -0.2030 | |
| 118 | T | A | 0.0000 | |
| 119 | Y | A | 0.0000 | |
| 120 | V | A | 0.0000 | |
| 121 | M | A | 0.0000 | |
| 122 | D | A | -0.0951 | |
| 123 | Y | A | -0.1609 | |
| 124 | W | A | 0.0000 | |
| 125 | G | A | 0.0000 | |
| 126 | Q | A | -1.2698 | |
| 127 | G | A | 0.0000 | |
| 128 | T | A | -0.0223 | |
| 129 | L | A | 0.1495 | |
| 130 | V | A | 0.0000 | |
| 131 | T | A | -0.4906 | |
| 132 | V | A | 0.0000 | |
| 133 | S | A | -1.0828 | |
| 134 | S | A | -0.9219 | |
| 135 | A | A | -0.4110 | |
| 136 | S | A | -0.4713 | |
| 137 | A | A | -0.3748 | |
| 138 | S | A | -0.3881 | |
| 139 | T | A | -0.6195 | |
| 140 | K | A | -1.0023 | |
| 141 | G | A | -1.2366 | |
| 142 | P | A | 0.0000 | |
| 143 | S | A | -0.2112 | |
| 144 | V | A | 0.0000 | |
| 145 | F | A | 0.0000 | |
| 146 | P | A | -0.5366 | |
| 147 | L | A | 0.0000 | |
| 148 | A | A | -0.0303 | |
| 149 | P | A | -0.1760 | |
| 150 | S | A | -0.8277 | |
| 151 | S | A | -1.0881 | |
| 152 | K | A | -1.5980 | |
| 153 | S | A | -0.8129 | |
| 154 | T | A | -0.8948 | |
| 155 | S | A | -0.8850 | |
| 156 | G | A | -0.8492 | |
| 157 | G | A | -0.9078 | |
| 158 | T | A | -0.6054 | |
| 159 | A | A | 0.0000 | |
| 160 | A | A | -0.2661 | |
| 161 | L | A | 0.0000 | |
| 162 | G | A | 0.0000 | |
| 163 | C | A | 0.0000 | |
| 164 | L | A | 0.0000 | |
| 165 | V | A | 0.0000 | |
| 166 | K | A | 0.0000 | |
| 167 | D | A | -0.1929 | |
| 168 | Y | A | 0.0000 | |
| 169 | F | A | -0.0563 | |
| 170 | P | A | 0.0000 | |
| 171 | E | A | -0.2808 | |
| 172 | P | A | -0.5544 | |
| 173 | V | A | -0.6217 | |
| 174 | T | A | -0.6132 | |
| 175 | V | A | -0.1922 | |
| 176 | S | A | -0.3603 | |
| 177 | W | A | 0.0000 | |
| 178 | N | A | -0.7076 | |
| 179 | S | A | -0.6115 | |
| 180 | G | A | -0.4667 | |
| 181 | A | A | -0.2040 | |
| 182 | L | A | 0.0244 | |
| 183 | T | A | -0.1921 | |
| 184 | S | A | -0.2769 | |
| 185 | G | A | -0.3549 | |
| 186 | V | A | 0.1586 | |
| 187 | H | A | -0.1319 | |
| 188 | T | A | 0.0084 | |
| 189 | F | A | 0.0000 | |
| 190 | P | A | -0.2374 | |
| 191 | A | A | 0.0967 | |
| 192 | V | A | 0.0000 | |
| 193 | L | A | 1.1208 | |
| 194 | Q | A | 0.2299 | |
| 195 | S | A | -0.1619 | |
| 196 | S | A | -0.1882 | |
| 197 | G | A | 0.0729 | |
| 198 | L | A | 0.2240 | |
| 199 | Y | A | 0.4822 | |
| 200 | S | A | 0.0000 | |
| 201 | L | A | 0.0000 | |
| 202 | S | A | 0.0000 | |
| 203 | S | A | 0.0000 | |
| 204 | V | A | 0.1626 | |
| 205 | V | A | 0.0000 | |
| 206 | T | A | -0.2305 | |
| 207 | V | A | 0.0000 | |
| 208 | P | A | -0.5606 | |
| 209 | S | A | -0.4954 | |
| 210 | S | A | -0.4674 | |
| 211 | S | A | -0.3743 | |
| 212 | L | A | 0.0052 | |
| 213 | G | A | -0.4877 | |
| 214 | T | A | -0.5462 | |
| 215 | Q | A | -0.7880 | |
| 216 | T | A | -0.5714 | |
| 217 | Y | A | 0.0000 | |
| 218 | I | A | -0.8760 | |
| 219 | C | A | 0.0000 | |
| 220 | N | A | -1.4885 | |
| 221 | V | A | 0.0000 | |
| 222 | N | A | -2.1014 | |
| 223 | H | A | 0.0000 | |
| 224 | K | A | -2.5744 | |
| 225 | P | A | -1.3822 | |
| 226 | S | A | -1.7231 | |
| 227 | N | A | -2.5187 | |
| 228 | T | A | -2.0734 | |
| 229 | K | A | -2.7719 | |
| 230 | V | A | -1.6583 | |
| 231 | D | A | -2.3312 | |
| 232 | K | A | -1.8346 | |
| 233 | K | A | -1.8137 | |
| 234 | V | A | -0.3690 | |
| 1 | D | B | -2.1202 | |
| 2 | I | B | -1.4925 | |
| 3 | Q | B | -2.1466 | |
| 4 | M | B | 0.0000 | |
| 5 | T | B | -1.3879 | |
| 6 | Q | B | 0.0000 | |
| 7 | S | B | -0.9121 | |
| 8 | P | B | -0.6307 | |
| 9 | S | B | -0.9093 | |
| 10 | S | B | -0.8966 | |
| 11 | L | B | -0.5170 | |
| 12 | S | B | -1.1480 | |
| 13 | A | B | 0.0000 | |
| 14 | S | B | -0.7711 | |
| 15 | V | B | 0.1740 | |
| 16 | G | B | -0.8654 | |
| 17 | D | B | -1.6763 | |
| 18 | R | B | -2.2798 | |
| 19 | V | B | 0.0000 | |
| 20 | T | B | -0.6091 | |
| 21 | I | B | 0.0000 | |
| 22 | T | B | -0.8149 | |
| 23 | C | B | 0.0000 | |
| 24 | R | B | -2.6320 | |
| 25 | A | B | 0.0000 | |
| 26 | S | B | -1.7944 | |
| 27 | Q | B | -1.8212 | |
| 28 | S | B | -1.0094 | |
| 29 | V | B | 0.0000 | |
| 30 | S | B | -0.1115 | |
| 31 | S | B | -0.3961 | |
| 32 | A | B | 0.0000 | |
| 33 | V | B | 0.0000 | |
| 34 | A | B | 0.0000 | |
| 35 | W | B | 0.0000 | |
| 36 | Y | B | 0.0000 | |
| 37 | Q | B | 0.0000 | |
| 38 | Q | B | 0.0000 | |
| 39 | K | B | -1.8588 | |
| 40 | P | B | -1.4837 | |
| 41 | G | B | -1.6769 | |
| 42 | K | B | -2.6488 | |
| 43 | A | B | -1.6569 | |
| 44 | P | B | 0.0000 | |
| 45 | K | B | -1.5387 | |
| 46 | L | B | 0.0000 | |
| 47 | L | B | 0.0000 | |
| 48 | I | B | 0.0000 | |
| 49 | Y | B | 0.3150 | |
| 50 | S | B | -0.2535 | |
| 51 | A | B | 0.0000 | |
| 52 | S | B | -0.3026 | |
| 53 | S | B | 0.3039 | |
| 54 | L | B | 0.5674 | |
| 55 | Y | B | 0.2436 | |
| 56 | S | B | -0.1274 | |
| 57 | G | B | -0.3751 | |
| 58 | V | B | -0.1874 | |
| 59 | P | B | -0.2531 | |
| 60 | S | B | -0.3145 | |
| 61 | R | B | -0.7242 | |
| 62 | F | B | 0.0000 | |
| 63 | S | B | -0.2737 | |
| 64 | G | B | -0.3910 | |
| 65 | S | B | -0.8889 | |
| 66 | R | B | -1.5669 | |
| 67 | S | B | -1.2436 | |
| 68 | G | B | -1.3018 | |
| 69 | T | B | -1.5329 | |
| 70 | D | B | -1.6948 | |
| 71 | F | B | 0.0000 | |
| 72 | T | B | -0.8103 | |
| 73 | L | B | 0.0000 | |
| 74 | T | B | -0.6112 | |
| 75 | I | B | 0.0000 | |
| 76 | S | B | -1.3345 | |
| 77 | S | B | -1.2271 | |
| 78 | L | B | 0.0000 | |
| 79 | Q | B | -0.9526 | |
| 80 | P | B | -0.9095 | |
| 81 | E | B | -1.5901 | |
| 82 | D | B | 0.0000 | |
| 83 | F | B | -0.8264 | |
| 84 | A | B | 0.0000 | |
| 85 | T | B | -0.9992 | |
| 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 | S | B | 0.0000 | |
| 92 | A | B | -0.3403 | |
| 93 | H | B | -0.0214 | |
| 94 | Y | B | 0.6619 | |
| 95 | H | B | -0.5366 | |
| 96 | H | B | -0.3412 | |
| 97 | A | B | -0.3362 | |
| 98 | P | B | -0.7822 | |
| 99 | I | B | 0.0000 | |
| 100 | T | B | -0.6731 | |
| 101 | F | B | -0.4669 | |
| 102 | G | B | 0.0000 | |
| 103 | Q | B | -1.9203 | |
| 104 | G | B | 0.0000 | |
| 105 | T | B | 0.0000 | |
| 106 | K | B | -1.7643 | |
| 107 | V | B | 0.0000 | |
| 108 | E | B | -1.3022 | |
| 109 | I | B | -0.9105 | |
| 110 | K | B | -1.7555 | |
| 111 | R | B | -2.5737 | |
| 112 | G | B | -1.8912 | |
| 113 | Q | B | 0.0000 | |
| 114 | P | B | -1.6194 | |
| 115 | K | B | -2.5158 | |
| 116 | A | B | -1.9535 | |
| 117 | N | B | -2.1870 | |
| 118 | P | B | 0.0000 | |
| 119 | T | B | -0.5434 | |
| 120 | V | B | 0.0000 | |
| 121 | T | B | -0.4323 | |
| 122 | L | B | 0.0000 | |
| 123 | F | B | 0.0000 | |
| 124 | P | B | -0.2536 | |
| 125 | P | B | 0.0000 | |
| 126 | S | B | -0.7859 | |
| 127 | S | B | -1.3744 | |
| 128 | E | B | -2.2663 | |
| 129 | E | B | 0.0000 | |
| 130 | L | B | -1.9028 | |
| 131 | Q | B | -2.2862 | |
| 132 | A | B | -1.8200 | |
| 133 | N | B | -2.4972 | |
| 134 | K | B | -2.2066 | |
| 135 | A | B | 0.0000 | |
| 136 | T | B | 0.0000 | |
| 137 | L | B | 0.0000 | |
| 138 | V | B | 0.0000 | |
| 139 | C | B | 0.0000 | |
| 140 | L | B | 0.0000 | |
| 141 | I | B | 0.0000 | |
| 142 | S | B | -0.7461 | |
| 143 | D | B | -1.3858 | |
| 144 | F | B | 0.0000 | |
| 145 | Y | B | 0.0000 | |
| 146 | P | B | -1.3997 | |
| 147 | G | B | -0.8679 | |
| 148 | A | B | -0.4312 | |
| 149 | V | B | -0.3016 | |
| 150 | T | B | -0.0720 | |
| 151 | V | B | 0.1740 | |
| 152 | A | B | -0.3718 | |
| 153 | W | B | 0.0000 | |
| 154 | K | B | -1.1161 | |
| 155 | A | B | 0.0000 | |
| 156 | D | B | -1.5470 | |
| 157 | G | B | -1.1836 | |
| 158 | S | B | -0.7733 | |
| 159 | P | B | -0.9131 | |
| 160 | V | B | -0.8762 | |
| 161 | K | B | -1.6533 | |
| 162 | A | B | -0.8180 | |
| 163 | G | B | -0.6671 | |
| 164 | V | B | -0.4798 | |
| 165 | E | B | -0.3273 | |
| 166 | T | B | -0.3162 | |
| 167 | T | B | -0.7588 | |
| 168 | K | B | -1.7804 | |
| 169 | P | B | -1.0330 | |
| 170 | S | B | -0.9575 | |
| 171 | K | B | -1.2822 | |
| 172 | Q | B | -1.1162 | |
| 173 | S | B | -1.2541 | |
| 174 | N | B | -1.5881 | |
| 175 | N | B | -1.2633 | |
| 176 | K | B | -1.4640 | |
| 177 | Y | B | -0.9285 | |
| 178 | A | B | 0.0000 | |
| 179 | A | B | 0.0000 | |
| 180 | S | B | 0.0000 | |
| 181 | S | B | 0.0000 | |
| 182 | Y | B | 0.0000 | |
| 183 | L | B | 0.0000 | |
| 184 | S | B | -0.4212 | |
| 185 | L | B | -0.9888 | |
| 186 | T | B | -1.6699 | |
| 187 | P | B | -2.3221 | |
| 188 | E | B | -3.1025 | |
| 189 | Q | B | -2.2434 | |
| 190 | W | B | 0.0000 | |
| 191 | K | B | -3.1053 | |
| 192 | S | B | -2.3770 | |
| 193 | H | B | -2.4301 | |
| 194 | R | B | -2.6074 | |
| 195 | S | B | -1.8217 | |
| 196 | Y | B | 0.0000 | |
| 197 | S | B | 0.0000 | |
| 198 | C | B | 0.0000 | |
| 199 | Q | B | -0.7249 | |
| 200 | V | B | 0.0000 | |
| 201 | T | B | -0.7888 | |
| 202 | H | B | 0.0000 | |
| 203 | E | B | -2.5196 | |
| 204 | G | B | -1.4080 | |
| 205 | S | B | -1.0756 | |
| 206 | T | B | -0.8493 | |
| 207 | V | B | -0.7152 | |
| 208 | E | B | -1.4522 | |
| 209 | K | B | -1.1955 | |
| 210 | T | B | -0.8740 | |
| 211 | V | B | 0.0000 | |
| 212 | A | B | -1.4376 | |
| 213 | P | B | -1.5512 | |
| 214 | T | B | -1.4398 | |
| 215 | E | B | -1.8838 | |
| 216 | C | B | -0.6302 | |
| 217 | S | B | -0.6140 |
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 | -0.7967 | 1.4226 | View | CSV | PDB |
| 4.5 | -0.8301 | 1.4009 | View | CSV | PDB |
| 5.0 | -0.8672 | 1.3718 | View | CSV | PDB |
| 5.5 | -0.8994 | 1.3689 | View | CSV | PDB |
| 6.0 | -0.9164 | 1.3689 | View | CSV | PDB |
| 6.5 | -0.9105 | 1.3688 | View | CSV | PDB |
| 7.0 | -0.8835 | 1.3688 | View | CSV | PDB |
| 7.5 | -0.845 | 1.3686 | View | CSV | PDB |
| 8.0 | -0.8019 | 1.3679 | View | CSV | PDB |
| 8.5 | -0.7555 | 1.5119 | View | CSV | PDB |
| 9.0 | -0.7058 | 1.669 | 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