| Chain sequence(s) |
A: QVQLVQSGAEVKKPGSSVKVSCKASGGSFSRLAFSWVRQAPGQGLEWMGGIIPIIGTADYAQKFQGRVTITADESTNTAYMELSSLRSEDTAVYYCARDLSSGYSDALDIWGQGSVITVSSASTKGPEVQLVESGGGVVQPGRSLRLSCTASGFAFGDYAMSWVRQAPGKGLEWVGFIRSKTYGATTEYAASVKGRFAISRDDSKGIAYLQMNSLRAEDTAVYYCARGITGYAGYDYWGQGTLVTVSS
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 | IA55A |
| Energy difference between WT (input) and mutated protein (by FoldX) | 0.738477 kcal/mol |
| 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 (00:01:48)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/e153787324ab70b/tmp/folded.pdb (00:01:48)
[INFO] Main: Simulation completed successfully. (00:03:53)
|
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 | -1.5176 | |
| 2 | V | A | -1.0946 | |
| 3 | Q | A | -1.0919 | |
| 4 | L | A | 0.0000 | |
| 5 | V | A | 0.4346 | |
| 6 | Q | A | 0.0000 | |
| 7 | S | A | -0.5769 | |
| 8 | G | A | -0.6660 | |
| 9 | A | A | -0.4087 | |
| 10 | E | A | -0.9833 | |
| 11 | V | A | -0.2301 | |
| 12 | K | A | -1.2954 | |
| 13 | K | A | -2.0196 | |
| 14 | P | A | -1.4611 | |
| 15 | G | A | -1.2044 | |
| 16 | S | A | -1.0881 | |
| 17 | S | A | -1.2850 | |
| 18 | V | A | 0.0000 | |
| 19 | K | A | -2.1420 | |
| 20 | V | A | 0.0000 | |
| 21 | S | A | -0.5070 | |
| 22 | C | A | 0.0000 | |
| 23 | K | A | -0.6385 | |
| 24 | A | A | 0.0000 | |
| 25 | S | A | -0.9315 | |
| 26 | G | A | -1.2967 | |
| 27 | G | A | -1.2555 | |
| 28 | S | A | -0.9522 | |
| 29 | F | A | 0.0000 | |
| 30 | S | A | -0.8355 | |
| 31 | R | A | -1.3924 | |
| 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 | -0.3346 | |
| 43 | Q | A | -0.6070 | |
| 44 | G | A | -0.5446 | |
| 45 | L | A | 0.0000 | |
| 46 | E | A | -0.7132 | |
| 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 | 0.1396 | |
| 53 | P | A | 0.0000 | |
| 54 | I | A | 1.1251 | |
| 55 | A | A | 0.5881 | mutated: IA55A |
| 56 | G | A | -0.0661 | |
| 57 | T | A | -0.0460 | |
| 58 | A | A | -0.3313 | |
| 59 | D | A | -0.8082 | |
| 60 | Y | A | -1.0622 | |
| 61 | A | A | -1.4598 | |
| 62 | Q | A | -2.4834 | |
| 63 | K | A | -2.6758 | |
| 64 | F | A | 0.0000 | |
| 65 | Q | A | -2.4715 | |
| 66 | G | A | -1.6567 | |
| 67 | R | A | -1.4642 | |
| 68 | V | A | 0.0000 | |
| 69 | T | A | -0.9293 | |
| 70 | I | A | 0.0000 | |
| 71 | T | A | -0.4526 | |
| 72 | A | A | -0.6057 | |
| 73 | D | A | -1.4253 | |
| 74 | E | A | -1.6200 | |
| 75 | S | A | -1.2009 | |
| 76 | T | A | -1.0975 | |
| 77 | N | A | -1.5505 | |
| 78 | T | A | 0.0000 | |
| 79 | A | A | 0.0000 | |
| 80 | Y | A | -0.6144 | |
| 81 | M | A | 0.0000 | |
| 82 | E | A | -1.6056 | |
| 83 | L | A | 0.0000 | |
| 84 | S | A | -1.0136 | |
| 85 | S | A | -0.9021 | |
| 86 | L | A | 0.0000 | |
| 87 | R | A | -0.9229 | |
| 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 | -0.0985 | |
| 99 | D | A | 0.0000 | |
| 100 | L | A | 0.4009 | |
| 101 | S | A | -0.3121 | |
| 102 | S | A | -0.5546 | |
| 103 | G | A | -0.3880 | |
| 104 | Y | A | -0.4514 | |
| 105 | S | A | -0.4938 | |
| 106 | D | A | -0.0734 | |
| 107 | A | A | 0.0000 | |
| 108 | L | A | 0.0000 | |
| 109 | D | A | 0.0643 | |
| 110 | I | A | 0.0518 | |
| 111 | W | A | 0.0000 | |
| 112 | G | A | 0.0000 | |
| 113 | Q | A | -1.2308 | |
| 114 | G | A | -0.6534 | |
| 115 | S | A | 0.0000 | |
| 116 | V | A | -0.0496 | |
| 117 | I | A | 0.0000 | |
| 118 | T | A | 0.0000 | |
| 119 | V | A | 0.0000 | |
| 120 | S | A | 0.0000 | |
| 121 | S | A | -0.9686 | |
| 122 | A | A | -1.1704 | |
| 123 | S | A | -1.3179 | |
| 124 | T | A | -1.6702 | |
| 125 | K | A | -2.3327 | |
| 126 | G | A | -1.8546 | |
| 127 | P | A | -1.8143 | |
| 128 | E | A | -2.4389 | |
| 129 | V | A | -1.0043 | |
| 130 | Q | A | -0.8924 | |
| 131 | L | A | 0.0000 | |
| 132 | V | A | 0.4832 | |
| 133 | E | A | 0.0000 | |
| 134 | S | A | -0.4236 | |
| 135 | G | A | -0.8289 | |
| 136 | G | A | 0.0807 | |
| 137 | G | A | 0.8934 | |
| 138 | V | A | 1.6429 | |
| 139 | V | A | -0.2904 | |
| 140 | Q | A | -1.6990 | |
| 141 | P | A | -2.0257 | |
| 142 | G | A | -2.1885 | |
| 143 | R | A | -2.7739 | |
| 144 | S | A | -2.1058 | |
| 145 | L | A | -1.3885 | |
| 146 | R | A | -2.0712 | |
| 147 | L | A | 0.0000 | |
| 148 | S | A | -0.4645 | |
| 149 | C | A | 0.0000 | |
| 150 | T | A | -0.0904 | |
| 151 | A | A | -0.1967 | |
| 152 | S | A | -0.6525 | |
| 153 | G | A | -0.9561 | |
| 154 | F | A | -0.3410 | |
| 155 | A | A | -0.0888 | |
| 156 | F | A | 0.0000 | |
| 157 | G | A | -1.1727 | |
| 158 | D | A | -1.0058 | |
| 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 | -0.6568 | |
| 167 | A | A | -1.0490 | |
| 168 | P | A | -0.8467 | |
| 169 | G | A | -1.4526 | |
| 170 | K | A | -2.2734 | |
| 171 | G | A | -1.3818 | |
| 172 | L | A | 0.0000 | |
| 173 | E | A | -0.9737 | |
| 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 | -2.0567 | |
| 182 | T | A | -1.2714 | |
| 183 | Y | A | -0.8847 | |
| 184 | G | A | -1.0365 | |
| 185 | A | A | -0.9572 | |
| 186 | T | A | -0.5862 | |
| 187 | T | A | -0.3594 | |
| 188 | E | A | -0.7520 | |
| 189 | Y | A | -0.7189 | |
| 190 | A | A | 0.0000 | |
| 191 | A | A | -0.6219 | |
| 192 | S | A | -0.9048 | |
| 193 | V | A | 0.0000 | |
| 194 | K | A | -2.0235 | |
| 195 | G | A | -1.4638 | |
| 196 | R | A | -1.2708 | |
| 197 | F | A | 0.0000 | |
| 198 | A | A | -0.8463 | |
| 199 | I | A | 0.0000 | |
| 200 | S | A | -0.3588 | |
| 201 | R | A | -0.9913 | |
| 202 | D | A | -1.2842 | |
| 203 | D | A | -1.6270 | |
| 204 | S | A | -1.3769 | |
| 205 | K | A | -2.0564 | |
| 206 | G | A | -1.1325 | |
| 207 | I | A | -0.5569 | |
| 208 | A | A | 0.0000 | |
| 209 | Y | A | -0.5338 | |
| 210 | L | A | 0.0000 | |
| 211 | Q | A | -1.2140 | |
| 212 | M | A | 0.0000 | |
| 213 | N | A | -1.9058 | |
| 214 | S | A | -1.7963 | |
| 215 | L | A | 0.0000 | |
| 216 | R | A | -2.5113 | |
| 217 | A | A | -1.6833 | |
| 218 | E | A | -2.2304 | |
| 219 | D | A | 0.0000 | |
| 220 | T | A | -0.3627 | |
| 221 | A | A | 0.0000 | |
| 222 | V | A | 0.6663 | |
| 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 | -0.2466 | |
| 237 | Y | A | 0.2121 | |
| 238 | W | A | -0.2090 | |
| 239 | G | A | 0.0000 | |
| 240 | Q | A | -1.2256 | |
| 241 | G | A | 0.0000 | |
| 242 | T | A | 0.3992 | |
| 243 | L | A | 1.3801 | |
| 244 | V | A | 0.0000 | |
| 245 | T | A | 0.4202 | |
| 246 | V | A | 0.0000 | |
| 247 | S | A | -0.5957 | |
| 248 | S | A | -0.6316 | |
| 1 | S | B | -0.5279 | |
| 2 | Y | B | -0.2223 | |
| 3 | E | B | -1.7268 | |
| 4 | L | B | 0.0000 | |
| 5 | T | B | -0.5588 | |
| 6 | Q | B | 0.0000 | |
| 7 | P | B | 0.6050 | |
| 8 | L | B | 1.6377 | |
| 9 | S | B | 1.2329 | |
| 10 | V | B | 0.9687 | |
| 11 | S | B | 0.9553 | |
| 12 | V | B | 0.0000 | |
| 13 | S | B | -1.0566 | |
| 14 | P | B | -1.3305 | |
| 15 | G | B | -1.3508 | |
| 16 | Q | B | -1.5845 | |
| 17 | T | B | -0.9562 | |
| 18 | S | B | 0.0000 | |
| 19 | T | B | -0.0924 | |
| 20 | I | B | 0.0000 | |
| 21 | T | B | -0.1661 | |
| 22 | C | B | 0.0000 | |
| 23 | S | B | -1.1271 | |
| 24 | G | B | -1.4217 | |
| 25 | E | B | -2.3052 | |
| 26 | A | B | 0.0000 | |
| 27 | L | B | 0.0000 | |
| 28 | G | B | -2.2017 | |
| 29 | D | B | -2.6220 | |
| 30 | R | B | -1.3933 | |
| 31 | Y | B | 0.2245 | |
| 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 | -1.3194 | |
| 39 | P | B | -1.0605 | |
| 40 | G | B | -1.2484 | |
| 41 | Q | B | -1.6795 | |
| 42 | S | B | -0.8765 | |
| 43 | P | B | 0.0000 | |
| 44 | I | B | 0.8742 | |
| 45 | L | B | 0.0000 | |
| 46 | V | B | 0.0000 | |
| 47 | I | B | 0.0000 | |
| 48 | Y | B | -0.5492 | |
| 49 | Q | B | -0.5618 | |
| 50 | D | B | -0.6069 | |
| 51 | T | B | -1.0735 | |
| 52 | K | B | -2.0900 | |
| 53 | R | B | -2.1553 | |
| 54 | P | B | -0.9368 | |
| 55 | S | B | -0.7903 | |
| 56 | G | B | -0.8521 | |
| 57 | I | B | -0.6925 | |
| 58 | P | B | -1.3047 | |
| 59 | E | B | -2.2535 | |
| 60 | R | B | -1.4217 | |
| 61 | F | B | 0.0000 | |
| 62 | S | B | -1.1242 | |
| 63 | G | B | -0.7658 | |
| 64 | S | B | -0.5126 | |
| 65 | S | B | -0.9775 | |
| 66 | S | B | -1.5174 | |
| 67 | R | B | -2.4102 | |
| 68 | G | B | -2.0777 | |
| 69 | T | B | -1.3305 | |
| 70 | A | B | 0.0000 | |
| 71 | T | B | -0.2625 | |
| 72 | L | B | 0.0000 | |
| 73 | T | B | -0.2441 | |
| 74 | I | B | 0.0000 | |
| 75 | S | B | -1.1256 | |
| 76 | G | B | -1.2922 | |
| 77 | T | B | 0.0000 | |
| 78 | Q | B | -1.2554 | |
| 79 | A | B | -0.8133 | |
| 80 | T | B | -0.5210 | |
| 81 | D | B | 0.0000 | |
| 82 | E | B | -0.6011 | |
| 83 | A | B | 0.0000 | |
| 84 | D | B | -0.4730 | |
| 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 | -1.9755 | |
| 93 | S | B | -1.0836 | |
| 94 | T | B | -0.8301 | |
| 95 | G | B | 0.0000 | |
| 96 | V | B | 0.0000 | |
| 97 | F | B | 0.0000 | |
| 98 | G | B | 0.0000 | |
| 99 | T | B | -0.4564 | |
| 100 | G | B | 0.0190 | |
| 101 | T | B | 0.0000 | |
| 102 | K | B | 0.0615 | |
| 103 | V | B | 0.0000 | |
| 104 | T | B | 0.0000 | |
| 105 | V | B | 0.0000 | |
| 106 | L | B | -0.2002 | |
| 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 | 0.5121 | |
| 113 | S | B | 1.3964 | |
| 114 | V | B | 2.9615 | |
| 115 | F | B | 3.1994 | |
| 116 | I | B | 3.7148 | |
| 117 | F | B | 3.0992 | |
| 118 | P | B | 1.3961 | |
| 119 | P | B | 0.3716 | |
| 120 | D | B | -0.6728 | |
| 121 | I | B | 0.0000 | |
| 122 | Q | B | -1.5578 | |
| 123 | M | B | 0.0000 | |
| 124 | T | B | -1.0332 | |
| 125 | Q | B | -0.6858 | |
| 126 | S | B | -0.5035 | |
| 127 | P | B | -0.3866 | |
| 128 | S | B | -0.5083 | |
| 129 | T | B | -0.5295 | |
| 130 | L | B | -0.4891 | |
| 131 | S | B | -0.8401 | |
| 132 | A | B | 0.0000 | |
| 133 | S | B | -0.6123 | |
| 134 | V | B | 0.1273 | |
| 135 | G | B | -0.7304 | |
| 136 | D | B | -1.5876 | |
| 137 | R | B | -2.2861 | |
| 138 | V | B | 0.0000 | |
| 139 | T | B | -0.5922 | |
| 140 | I | B | 0.0000 | |
| 141 | T | B | -0.7456 | |
| 142 | C | B | 0.0000 | |
| 143 | R | B | -1.7281 | |
| 144 | A | B | 0.0000 | |
| 145 | S | B | -0.9646 | |
| 146 | Y | B | -0.6331 | |
| 147 | S | B | -0.8190 | |
| 148 | V | B | 0.0000 | |
| 149 | S | B | -0.7060 | |
| 150 | P | B | -0.3239 | |
| 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 | -1.4891 | |
| 159 | P | B | -1.0805 | |
| 160 | G | B | -1.6620 | |
| 161 | K | B | -2.5455 | |
| 162 | A | B | -1.5391 | |
| 163 | P | B | 0.0000 | |
| 164 | K | B | -1.2975 | |
| 165 | L | B | 0.0000 | |
| 166 | L | B | 0.0000 | |
| 167 | I | B | 0.0000 | |
| 168 | Y | B | 0.0000 | |
| 169 | A | B | -0.0183 | |
| 170 | A | B | 0.0000 | |
| 171 | S | B | -0.3775 | |
| 172 | S | B | -0.1084 | |
| 173 | L | B | -0.2943 | |
| 174 | Q | B | -1.0104 | |
| 175 | R | B | -1.6748 | |
| 176 | G | B | -1.1854 | |
| 177 | V | B | 0.0000 | |
| 178 | P | B | -0.6649 | |
| 179 | S | B | -0.6655 | |
| 180 | R | B | -0.8600 | |
| 181 | F | B | 0.0000 | |
| 182 | S | B | -0.4100 | |
| 183 | G | B | -0.3570 | |
| 184 | S | B | -0.8321 | |
| 185 | G | B | -1.2818 | |
| 186 | S | B | -1.2143 | |
| 187 | G | B | -1.1622 | |
| 188 | T | B | -1.3437 | |
| 189 | E | B | -2.3416 | |
| 190 | F | B | 0.0000 | |
| 191 | T | B | -0.8112 | |
| 192 | L | B | 0.0000 | |
| 193 | T | B | -0.6106 | |
| 194 | I | B | 0.0000 | |
| 195 | S | B | -1.3409 | |
| 196 | S | B | -1.1558 | |
| 197 | L | B | 0.0000 | |
| 198 | Q | B | -0.6666 | |
| 199 | A | B | -0.6001 | |
| 200 | E | B | -1.6136 | |
| 201 | D | B | 0.0000 | |
| 202 | V | B | -0.4274 | |
| 203 | A | B | 0.0000 | |
| 204 | V | B | -0.1152 | |
| 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 | -0.0451 | |
| 212 | S | B | -0.2614 | |
| 213 | A | B | -0.3161 | |
| 214 | P | B | -0.2599 | |
| 215 | L | B | 0.0000 | |
| 216 | T | B | -0.4914 | |
| 217 | F | B | -0.3506 | |
| 218 | G | B | 0.0000 | |
| 219 | G | B | -1.0655 | |
| 220 | G | B | -0.6505 | |
| 221 | T | B | 0.0000 | |
| 222 | K | B | -0.7111 | |
| 223 | V | B | 0.0000 | |
| 224 | E | B | -0.8654 | |
| 225 | I | B | -0.6387 | |
| 226 | K | B | -1.4689 |
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 | -0.5063 | 5.9227 | View | CSV | PDB |
| 4.5 | -0.5339 | 5.9023 | View | CSV | PDB |
| 5.0 | -0.5668 | 5.88 | View | CSV | PDB |
| 5.5 | -0.5984 | 5.8574 | View | CSV | PDB |
| 6.0 | -0.6207 | 5.8358 | View | CSV | PDB |
| 6.5 | -0.6276 | 5.8326 | View | CSV | PDB |
| 7.0 | -0.6184 | 5.8326 | View | CSV | PDB |
| 7.5 | -0.5987 | 5.8326 | View | CSV | PDB |
| 8.0 | -0.5735 | 5.8326 | View | CSV | PDB |
| 8.5 | -0.545 | 5.8326 | View | CSV | PDB |
| 9.0 | -0.5138 | 5.8326 | View | CSV | PDB |