| Chain sequence(s) |
A: QVQLVQSGAEVKKPGSSVKVSCKASGGSFSRLAFSWVRQAPGQGLEWMGGIIPIAGTADYAQKFQGRVTITADESTNTAYMELSSLRSEDTAVYYCARDLSSGYSDALDIWGQGSVITVSSASTKGPEVQLVESGGGVVQPGRSLRLSCTASGFAFGDYAMSWVRQAPGKGLEWVGFIRSKTYGATTEYAASVKGRFAISRDDSKGIAYLQMNSLRAEDTAVYYCARGITGYAGYDYWGQGTLVTVSS
B: SYELTQPLSVSVSPGQTSTITCSGEALGDRYASWYQQRPGQSPILVIYQDTKRPSGIPERFSGSSSRGTATLTISGTQATDEADYYCQTWDRSTGVFGTGTKVTVLRTVAAPSVFIFPPDIQMTQSPSTLSASVGDRVTITCRASYSVSPWLAWYQQKPGKAPKLLIYAASSLQRGVPSRFSGSGSGTEFTLTISSLQAEDVAVYYCQQSYSAPLTFGGGTKVEIK 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 | IT116B |
| Energy difference between WT (input) and mutated protein (by FoldX) | 0.034751 kcal/mol |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] FoldX: Building mutant model (00:01:33)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:01:37)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/a0e59eb621bf404/tmp/folded.pdb (00:01:37)
[INFO] Main: Simulation completed successfully. (00:03:38)
|
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 | Q | A | -1.5169 | |
| 2 | V | A | -1.0932 | |
| 3 | Q | A | -1.0933 | |
| 4 | L | A | 0.0000 | |
| 5 | V | A | 0.4300 | |
| 6 | Q | A | 0.0000 | |
| 7 | S | A | -0.5849 | |
| 8 | G | A | -0.6766 | |
| 9 | A | A | -0.4289 | |
| 10 | E | A | -1.0265 | |
| 11 | V | A | -0.2486 | |
| 12 | K | A | -1.3069 | |
| 13 | K | A | -2.0189 | |
| 14 | P | A | -1.4608 | |
| 15 | G | A | -1.2043 | |
| 16 | S | A | -1.0887 | |
| 17 | S | A | -1.2856 | |
| 18 | V | A | 0.0000 | |
| 19 | K | A | -2.1470 | |
| 20 | V | A | 0.0000 | |
| 21 | S | A | -0.5104 | |
| 22 | C | A | 0.0000 | |
| 23 | K | A | -0.6527 | |
| 24 | A | A | 0.0000 | |
| 25 | S | A | -0.9341 | |
| 26 | G | A | -1.2975 | |
| 27 | G | A | -1.2551 | |
| 28 | S | A | -0.9522 | |
| 29 | F | A | 0.0000 | |
| 30 | S | A | -0.8377 | |
| 31 | R | A | -1.3928 | |
| 32 | L | A | 0.0000 | |
| 33 | A | A | 0.0000 | |
| 34 | F | A | 0.0000 | |
| 35 | S | A | 0.0000 | |
| 36 | W | A | 0.0000 | |
| 37 | V | A | 0.0000 | |
| 38 | R | A | 0.0000 | |
| 39 | Q | A | 0.0000 | |
| 40 | A | A | 0.0000 | |
| 41 | P | A | 0.0000 | |
| 42 | G | A | -0.3334 | |
| 43 | Q | A | -0.6069 | |
| 44 | G | A | -0.5449 | |
| 45 | L | A | 0.0000 | |
| 46 | E | A | -0.7152 | |
| 47 | W | A | 0.0000 | |
| 48 | M | A | 0.0000 | |
| 49 | G | A | 0.0000 | |
| 50 | G | A | 0.0000 | |
| 51 | I | A | 0.0000 | |
| 52 | I | A | 0.1386 | |
| 53 | P | A | 0.0000 | |
| 54 | I | A | 1.1236 | |
| 55 | A | A | 0.5877 | |
| 56 | G | A | -0.0669 | |
| 57 | T | A | -0.0456 | |
| 58 | A | A | -0.3300 | |
| 59 | D | A | -0.8051 | |
| 60 | Y | A | -1.0606 | |
| 61 | A | A | -1.4594 | |
| 62 | Q | A | -2.4831 | |
| 63 | K | A | -2.6758 | |
| 64 | F | A | 0.0000 | |
| 65 | Q | A | -2.4711 | |
| 66 | G | A | -1.6566 | |
| 67 | R | A | -1.4641 | |
| 68 | V | A | 0.0000 | |
| 69 | T | A | -0.9289 | |
| 70 | I | A | 0.0000 | |
| 71 | T | A | -0.4535 | |
| 72 | A | A | -0.6096 | |
| 73 | D | A | -1.4307 | |
| 74 | E | A | -1.6274 | |
| 75 | S | A | -1.2047 | |
| 76 | T | A | -1.1031 | |
| 77 | N | A | -1.5590 | |
| 78 | T | A | 0.0000 | |
| 79 | A | A | 0.0000 | |
| 80 | Y | A | -0.6163 | |
| 81 | M | A | 0.0000 | |
| 82 | E | A | -1.6056 | |
| 83 | L | A | 0.0000 | |
| 84 | S | A | -1.0133 | |
| 85 | S | A | -0.9017 | |
| 86 | L | A | 0.0000 | |
| 87 | R | A | -0.9224 | |
| 88 | S | A | 0.0000 | |
| 89 | E | A | 0.0000 | |
| 90 | D | A | 0.0000 | |
| 91 | T | A | 0.0000 | |
| 92 | A | A | 0.0000 | |
| 93 | V | A | 0.0000 | |
| 94 | Y | A | 0.0000 | |
| 95 | Y | A | 0.0000 | |
| 96 | C | A | 0.0000 | |
| 97 | A | A | 0.0000 | |
| 98 | R | A | -0.1003 | |
| 99 | D | A | 0.0000 | |
| 100 | L | A | 0.3937 | |
| 101 | S | A | -0.3162 | |
| 102 | S | A | -0.5566 | |
| 103 | G | A | -0.3896 | |
| 104 | Y | A | -0.4523 | |
| 105 | S | A | -0.4936 | |
| 106 | D | A | -0.0735 | |
| 107 | A | A | 0.0000 | |
| 108 | L | A | 0.0000 | |
| 109 | D | A | 0.0586 | |
| 110 | I | A | 0.0474 | |
| 111 | W | A | 0.0000 | |
| 112 | G | A | 0.0000 | |
| 113 | Q | A | -1.2306 | |
| 114 | G | A | -0.6539 | |
| 115 | S | A | 0.0000 | |
| 116 | V | A | -0.0582 | |
| 117 | I | A | 0.0000 | |
| 118 | T | A | 0.0000 | |
| 119 | V | A | 0.0000 | |
| 120 | S | A | 0.0000 | |
| 121 | S | A | -0.9667 | |
| 122 | A | A | -1.1685 | |
| 123 | S | A | -1.3156 | |
| 124 | T | A | -1.6687 | |
| 125 | K | A | -2.3321 | |
| 126 | G | A | -1.8538 | |
| 127 | P | A | -1.8144 | |
| 128 | E | A | -2.4390 | |
| 129 | V | A | -1.0027 | |
| 130 | Q | A | -0.9047 | |
| 131 | L | A | 0.0000 | |
| 132 | V | A | 0.4380 | |
| 133 | E | A | 0.0000 | |
| 134 | S | A | -0.4342 | |
| 135 | G | A | -0.8288 | |
| 136 | G | A | 0.0807 | |
| 137 | G | A | 0.8934 | |
| 138 | V | A | 1.6429 | |
| 139 | V | A | -0.2861 | |
| 140 | Q | A | -1.6937 | |
| 141 | P | A | -2.0186 | |
| 142 | G | A | -2.1773 | |
| 143 | R | A | -2.7523 | |
| 144 | S | A | -2.0944 | |
| 145 | L | A | -1.3854 | |
| 146 | R | A | -2.0753 | |
| 147 | L | A | 0.0000 | |
| 148 | S | A | -0.4738 | |
| 149 | C | A | 0.0000 | |
| 150 | T | A | -0.1063 | |
| 151 | A | A | -0.2082 | |
| 152 | S | A | -0.6603 | |
| 153 | G | A | -0.9573 | |
| 154 | F | A | -0.3417 | |
| 155 | A | A | -0.0893 | |
| 156 | F | A | 0.0000 | |
| 157 | G | A | -1.1727 | |
| 158 | D | A | -1.0077 | |
| 159 | Y | A | 0.0000 | |
| 160 | A | A | 0.0000 | |
| 161 | M | A | 0.0000 | |
| 162 | S | A | 0.0000 | |
| 163 | W | A | 0.0000 | |
| 164 | V | A | 0.0000 | |
| 165 | R | A | 0.0000 | |
| 166 | Q | A | -0.6569 | |
| 167 | A | A | -1.0492 | |
| 168 | P | A | -0.8468 | |
| 169 | G | A | -1.4526 | |
| 170 | K | A | -2.2735 | |
| 171 | G | A | -1.3812 | |
| 172 | L | A | 0.0000 | |
| 173 | E | A | -0.9741 | |
| 174 | W | A | 0.0000 | |
| 175 | V | A | 0.0000 | |
| 176 | G | A | 0.0000 | |
| 177 | F | A | 0.0000 | |
| 178 | I | A | 0.0000 | |
| 179 | R | A | 0.0000 | |
| 180 | S | A | 0.0000 | |
| 181 | K | A | -2.0569 | |
| 182 | T | A | -1.2717 | |
| 183 | Y | A | -0.8850 | |
| 184 | G | A | -1.0364 | |
| 185 | A | A | -0.9571 | |
| 186 | T | A | -0.5861 | |
| 187 | T | A | -0.3591 | |
| 188 | E | A | -0.7513 | |
| 189 | Y | A | -0.7179 | |
| 190 | A | A | 0.0000 | |
| 191 | A | A | -0.5942 | |
| 192 | S | A | -0.9055 | |
| 193 | V | A | 0.0000 | |
| 194 | K | A | -2.0237 | |
| 195 | G | A | -1.4626 | |
| 196 | R | A | -1.2698 | |
| 197 | F | A | 0.0000 | |
| 198 | A | A | -0.8497 | |
| 199 | I | A | 0.0000 | |
| 200 | S | A | -0.3617 | |
| 201 | R | A | -0.9922 | |
| 202 | D | A | -1.2845 | |
| 203 | D | A | -1.6272 | |
| 204 | S | A | -1.3768 | |
| 205 | K | A | -2.0565 | |
| 206 | G | A | -1.1327 | |
| 207 | I | A | -0.5621 | |
| 208 | A | A | 0.0000 | |
| 209 | Y | A | -0.5378 | |
| 210 | L | A | 0.0000 | |
| 211 | Q | A | -1.2257 | |
| 212 | M | A | 0.0000 | |
| 213 | N | A | -1.8927 | |
| 214 | S | A | -1.7854 | |
| 215 | L | A | 0.0000 | |
| 216 | R | A | -2.5073 | |
| 217 | A | A | -1.6833 | |
| 218 | E | A | -2.2305 | |
| 219 | D | A | 0.0000 | |
| 220 | T | A | -0.3628 | |
| 221 | A | A | 0.0000 | |
| 222 | V | A | 0.6662 | |
| 223 | Y | A | 0.0000 | |
| 224 | Y | A | 0.0000 | |
| 225 | C | A | 0.0000 | |
| 226 | A | A | 0.0000 | |
| 227 | R | A | 0.0000 | |
| 228 | G | A | 0.0000 | |
| 229 | I | A | 0.0000 | |
| 230 | T | A | 0.0000 | |
| 231 | G | A | 0.0000 | |
| 232 | Y | A | 0.0000 | |
| 233 | A | A | 0.0000 | |
| 234 | G | A | 0.0000 | |
| 235 | Y | A | 0.0000 | |
| 236 | D | A | -0.2436 | |
| 237 | Y | A | 0.2184 | |
| 238 | W | A | -0.2127 | |
| 239 | G | A | 0.0000 | |
| 240 | Q | A | -1.2355 | |
| 241 | G | A | 0.0000 | |
| 242 | T | A | 0.3931 | |
| 243 | L | A | 1.3801 | |
| 244 | V | A | 0.0000 | |
| 245 | T | A | 0.4201 | |
| 246 | V | A | 0.0000 | |
| 247 | S | A | -0.5957 | |
| 248 | S | A | -0.6316 | |
| 1 | S | B | -0.5249 | |
| 2 | Y | B | -0.2162 | |
| 3 | E | B | -1.7241 | |
| 4 | L | B | 0.0000 | |
| 5 | T | B | -0.5580 | |
| 6 | Q | B | 0.0000 | |
| 7 | P | B | 0.6074 | |
| 8 | L | B | 1.6794 | |
| 9 | S | B | 0.9914 | |
| 10 | V | B | 0.7198 | |
| 11 | S | B | 0.6429 | |
| 12 | V | B | 0.0000 | |
| 13 | S | B | -1.0557 | |
| 14 | P | B | -1.3306 | |
| 15 | G | B | -1.3513 | |
| 16 | Q | B | -1.5848 | |
| 17 | T | B | -0.9577 | |
| 18 | S | B | 0.0000 | |
| 19 | T | B | -0.0921 | |
| 20 | I | B | 0.0000 | |
| 21 | T | B | -0.1658 | |
| 22 | C | B | 0.0000 | |
| 23 | S | B | -1.1273 | |
| 24 | G | B | -1.4209 | |
| 25 | E | B | -2.3044 | |
| 26 | A | B | 0.0000 | |
| 27 | L | B | 0.0000 | |
| 28 | G | B | -2.2019 | |
| 29 | D | B | -2.6208 | |
| 30 | R | B | -1.3888 | |
| 31 | Y | B | 0.2294 | |
| 32 | A | B | 0.0000 | |
| 33 | S | B | 0.0000 | |
| 34 | W | B | 0.0000 | |
| 35 | Y | B | 0.0000 | |
| 36 | Q | B | 0.0000 | |
| 37 | Q | B | 0.0000 | |
| 38 | R | B | -1.3275 | |
| 39 | P | B | -1.0625 | |
| 40 | G | B | -1.2572 | |
| 41 | Q | B | -1.6880 | |
| 42 | S | B | -0.8838 | |
| 43 | P | B | 0.0000 | |
| 44 | I | B | 0.8556 | |
| 45 | L | B | 0.0000 | |
| 46 | V | B | 0.0000 | |
| 47 | I | B | 0.0000 | |
| 48 | Y | B | -0.5367 | |
| 49 | Q | B | -0.5458 | |
| 50 | D | B | -0.5952 | |
| 51 | T | B | -1.0570 | |
| 52 | K | B | -2.0619 | |
| 53 | R | B | -2.1474 | |
| 54 | P | B | -0.9346 | |
| 55 | S | B | -0.7875 | |
| 56 | G | B | -0.8500 | |
| 57 | I | B | -0.6909 | |
| 58 | P | B | -1.3008 | |
| 59 | E | B | -2.2556 | |
| 60 | R | B | -1.4284 | |
| 61 | F | B | 0.0000 | |
| 62 | S | B | -1.1198 | |
| 63 | G | B | -0.7587 | |
| 64 | S | B | -0.5073 | |
| 65 | S | B | -0.9759 | |
| 66 | S | B | -1.5176 | |
| 67 | R | B | -2.4104 | |
| 68 | G | B | -2.0776 | |
| 69 | T | B | -1.3306 | |
| 70 | A | B | 0.0000 | |
| 71 | T | B | -0.2619 | |
| 72 | L | B | 0.0000 | |
| 73 | T | B | -0.2453 | |
| 74 | I | B | 0.0000 | |
| 75 | S | B | -1.1288 | |
| 76 | G | B | -1.2955 | |
| 77 | T | B | 0.0000 | |
| 78 | Q | B | -1.2557 | |
| 79 | A | B | -0.8117 | |
| 80 | T | B | -0.5205 | |
| 81 | D | B | 0.0000 | |
| 82 | E | B | -0.5930 | |
| 83 | A | B | 0.0000 | |
| 84 | D | B | -0.4656 | |
| 85 | Y | B | 0.0000 | |
| 86 | Y | B | 0.0000 | |
| 87 | C | B | 0.0000 | |
| 88 | Q | B | 0.0000 | |
| 89 | T | B | 0.0000 | |
| 90 | W | B | 0.0000 | |
| 91 | D | B | 0.0000 | |
| 92 | R | B | -1.9751 | |
| 93 | S | B | -1.0829 | |
| 94 | T | B | -0.8296 | |
| 95 | G | B | 0.0000 | |
| 96 | V | B | 0.0000 | |
| 97 | F | B | 0.0000 | |
| 98 | G | B | 0.0000 | |
| 99 | T | B | -0.4566 | |
| 100 | G | B | 0.0229 | |
| 101 | T | B | 0.0000 | |
| 102 | K | B | 0.1024 | |
| 103 | V | B | 0.0000 | |
| 104 | T | B | 0.0000 | |
| 105 | V | B | 0.0000 | |
| 106 | L | B | -0.1968 | |
| 107 | R | B | -1.1983 | |
| 108 | T | B | -0.0660 | |
| 109 | V | B | 1.1961 | |
| 110 | A | B | 0.5777 | |
| 111 | A | B | 0.4099 | |
| 112 | P | B | 0.5144 | |
| 113 | S | B | 1.1148 | |
| 114 | V | B | 2.3612 | |
| 115 | F | B | 2.2871 | |
| 116 | T | B | 1.7575 | mutated: IT116B |
| 117 | F | B | 2.3362 | |
| 118 | P | B | 1.0508 | |
| 119 | P | B | 0.1272 | |
| 120 | D | B | -0.6241 | |
| 121 | I | B | 0.0000 | |
| 122 | Q | B | -1.5518 | |
| 123 | M | B | 0.0000 | |
| 124 | T | B | -1.0333 | |
| 125 | Q | B | -0.6868 | |
| 126 | S | B | -0.5023 | |
| 127 | P | B | -0.3822 | |
| 128 | S | B | -0.5047 | |
| 129 | T | B | -0.5258 | |
| 130 | L | B | -0.4858 | |
| 131 | S | B | -0.8387 | |
| 132 | A | B | 0.0000 | |
| 133 | S | B | -0.6134 | |
| 134 | V | B | 0.1243 | |
| 135 | G | B | -0.7347 | |
| 136 | D | B | -1.5901 | |
| 137 | R | B | -2.2874 | |
| 138 | V | B | 0.0000 | |
| 139 | T | B | -0.5918 | |
| 140 | I | B | 0.0000 | |
| 141 | T | B | -0.7465 | |
| 142 | C | B | 0.0000 | |
| 143 | R | B | -1.7312 | |
| 144 | A | B | 0.0000 | |
| 145 | S | B | -0.9486 | |
| 146 | Y | B | -0.6200 | |
| 147 | S | B | -0.8158 | |
| 148 | V | B | 0.0000 | |
| 149 | S | B | -0.7077 | |
| 150 | P | B | -0.3250 | |
| 151 | W | B | 0.0000 | |
| 152 | L | B | 0.0000 | |
| 153 | A | B | 0.0000 | |
| 154 | W | B | 0.0000 | |
| 155 | Y | B | 0.0000 | |
| 156 | Q | B | 0.0000 | |
| 157 | Q | B | 0.0000 | |
| 158 | K | B | -1.4921 | |
| 159 | P | B | -1.0818 | |
| 160 | G | B | -1.6632 | |
| 161 | K | B | -2.5471 | |
| 162 | A | B | -1.5393 | |
| 163 | P | B | 0.0000 | |
| 164 | K | B | -1.2969 | |
| 165 | L | B | 0.0000 | |
| 166 | L | B | 0.0000 | |
| 167 | I | B | 0.0000 | |
| 168 | Y | B | 0.0000 | |
| 169 | A | B | -0.0180 | |
| 170 | A | B | 0.0000 | |
| 171 | S | B | -0.3773 | |
| 172 | S | B | -0.1073 | |
| 173 | L | B | -0.2932 | |
| 174 | Q | B | -1.0085 | |
| 175 | R | B | -1.6733 | |
| 176 | G | B | -1.1844 | |
| 177 | V | B | 0.0000 | |
| 178 | P | B | -0.6625 | |
| 179 | S | B | -0.6645 | |
| 180 | R | B | -0.8604 | |
| 181 | F | B | 0.0000 | |
| 182 | S | B | -0.4095 | |
| 183 | G | B | -0.3570 | |
| 184 | S | B | -0.8321 | |
| 185 | G | B | -1.2825 | |
| 186 | S | B | -1.2166 | |
| 187 | G | B | -1.1622 | |
| 188 | T | B | -1.3418 | |
| 189 | E | B | -2.3420 | |
| 190 | F | B | 0.0000 | |
| 191 | T | B | -0.8122 | |
| 192 | L | B | 0.0000 | |
| 193 | T | B | -0.6108 | |
| 194 | I | B | 0.0000 | |
| 195 | S | B | -1.3428 | |
| 196 | S | B | -1.1603 | |
| 197 | L | B | 0.0000 | |
| 198 | Q | B | -0.6723 | |
| 199 | A | B | -0.6026 | |
| 200 | E | B | -1.6158 | |
| 201 | D | B | 0.0000 | |
| 202 | V | B | -0.4275 | |
| 203 | A | B | 0.0000 | |
| 204 | V | B | -0.1088 | |
| 205 | Y | B | 0.0000 | |
| 206 | Y | B | 0.0000 | |
| 207 | C | B | 0.0000 | |
| 208 | Q | B | 0.0000 | |
| 209 | Q | B | 0.0000 | |
| 210 | S | B | 0.0000 | |
| 211 | Y | B | -0.0427 | |
| 212 | S | B | -0.2589 | |
| 213 | A | B | -0.3137 | |
| 214 | P | B | -0.2572 | |
| 215 | L | B | 0.0000 | |
| 216 | T | B | -0.4906 | |
| 217 | F | B | -0.3517 | |
| 218 | G | B | 0.0000 | |
| 219 | G | B | -1.0648 | |
| 220 | G | B | -0.6476 | |
| 221 | T | B | 0.0000 | |
| 222 | K | B | -0.7053 | |
| 223 | V | B | 0.0000 | |
| 224 | E | B | -0.8635 | |
| 225 | I | B | -0.6391 | |
| 226 | K | B | -1.4686 |
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 | -0.5207 | 5.1207 | View | CSV | PDB |
| 4.5 | -0.5481 | 5.1005 | View | CSV | PDB |
| 5.0 | -0.581 | 5.0784 | View | CSV | PDB |
| 5.5 | -0.6123 | 5.0559 | View | CSV | PDB |
| 6.0 | -0.6345 | 5.0343 | View | CSV | PDB |
| 6.5 | -0.6411 | 5.0142 | View | CSV | PDB |
| 7.0 | -0.632 | 4.9958 | View | CSV | PDB |
| 7.5 | -0.6124 | 4.9786 | View | CSV | PDB |
| 8.0 | -0.5873 | 4.9631 | View | CSV | PDB |
| 8.5 | -0.559 | 4.951 | View | CSV | PDB |
| 9.0 | -0.528 | 4.9447 | View | CSV | PDB |