| Chain sequence(s) |
A: SNALHYVHVGNKKSPNTLLFVHGSGCNLKIFGELEKYLEDYNCILLDLKGHGESKGQCPSTVYGYIDNVANFITNSEVTKHQKNITLIGYSGGAIVLGVALKKLPNVRKVVSLSGGARFDKLDKDFEKIYHNQLDNNYLLECIGGIDNPLSEKYFETLEKDPDIINDLIACKLIDLVDNLKNIDIPVKAIVAKDELLTLVEYSEIIKKEVENSELKIFETGKHFLLVVNAKGVAEEIKNFI
B: ALHYVHVGNKKSPNTLLFVHGSGCNLKIFGELEKYLEDYNCILLDLKGHGESKGQCPSTVYGYIDNVANFITNSEVTKHQKNITLIGYSGGAIVLGVALKKLPNVRKVVSLSGGARFDKLDKDFEKIYHNQLDNNYLLECIGGIDNPLSEKYFETLEKDPDIINDLIACKLIDLVDNLKNIDIPVKAIVAKDELLTLVEYSEIIKKEVENSELKIFETGKHFLLVVNAKGVAEEIKNFI 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[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 (00:08:23)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/aeea943fbe98db3/tmp/folded.pdb (00:08:23)
[INFO] Main: Simulation completed successfully. (00:11:24)
|
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 |
|---|---|---|---|---|
| -2 | S | A | -0.8223 | |
| -1 | N | A | -1.3024 | |
| 0 | A | A | -0.7573 | |
| 2 | L | A | -0.7625 | |
| 3 | H | A | -0.6800 | |
| 4 | Y | A | 0.2335 | |
| 5 | V | A | 0.4903 | |
| 6 | H | A | -0.0773 | |
| 7 | V | A | -0.7887 | |
| 8 | G | A | -2.4303 | |
| 9 | N | A | -2.7257 | |
| 10 | K | A | -3.1776 | |
| 11 | K | A | -2.9205 | |
| 12 | S | A | 0.0000 | |
| 13 | P | A | -1.6145 | |
| 14 | N | A | -1.5355 | |
| 15 | T | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | L | A | 0.0000 | |
| 18 | F | A | 0.0000 | |
| 19 | V | A | 0.0000 | |
| 20 | H | A | 0.0000 | |
| 21 | G | A | 0.0000 | |
| 22 | S | A | 0.0402 | |
| 23 | G | A | -0.8815 | |
| 24 | C | A | 0.0000 | |
| 25 | N | A | 0.0000 | |
| 26 | L | A | 0.0000 | |
| 27 | K | A | -1.7100 | |
| 28 | I | A | 0.0000 | |
| 29 | F | A | 0.0000 | |
| 30 | G | A | -1.1699 | |
| 31 | E | A | -1.4063 | |
| 32 | L | A | 0.0000 | |
| 33 | E | A | -2.1958 | |
| 34 | K | A | -2.7450 | |
| 35 | Y | A | -2.0042 | |
| 36 | L | A | 0.0000 | |
| 37 | E | A | -3.1342 | |
| 38 | D | A | -2.7934 | |
| 39 | Y | A | 0.0000 | |
| 40 | N | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | I | A | 0.0000 | |
| 43 | L | A | 0.0000 | |
| 44 | L | A | 0.0000 | |
| 45 | D | A | 0.0000 | |
| 46 | L | A | 0.0000 | |
| 47 | K | A | -1.7835 | |
| 48 | G | A | -1.8696 | |
| 49 | H | A | 0.0000 | |
| 50 | G | A | -1.9317 | |
| 51 | E | A | -2.5838 | |
| 52 | S | A | 0.0000 | |
| 53 | K | A | -2.8721 | |
| 54 | G | A | -2.2281 | |
| 55 | Q | A | -1.8784 | |
| 56 | C | A | -1.3156 | |
| 57 | P | A | -0.6346 | |
| 58 | S | A | 0.0669 | |
| 59 | T | A | 0.4748 | |
| 60 | V | A | 0.0000 | |
| 61 | Y | A | 0.7571 | |
| 62 | G | A | -0.1939 | |
| 63 | Y | A | 0.0000 | |
| 64 | I | A | 0.0000 | |
| 65 | D | A | -1.8897 | |
| 66 | N | A | -1.3582 | |
| 67 | V | A | 0.0000 | |
| 68 | A | A | 0.0000 | |
| 69 | N | A | -2.2530 | |
| 70 | F | A | 0.0000 | |
| 71 | I | A | 0.0000 | |
| 72 | T | A | -1.9261 | |
| 73 | N | A | -2.6101 | |
| 74 | S | A | -2.3234 | |
| 75 | E | A | -2.7251 | |
| 76 | V | A | 0.0000 | |
| 77 | T | A | 0.0000 | |
| 78 | K | A | -3.0667 | |
| 79 | H | A | -2.6622 | |
| 80 | Q | A | -2.3133 | |
| 81 | K | A | -2.7422 | |
| 82 | N | A | -1.7890 | |
| 83 | I | A | 0.0000 | |
| 84 | T | A | 0.0000 | |
| 85 | L | A | 0.0000 | |
| 86 | I | A | 0.0000 | |
| 87 | G | A | 0.0000 | |
| 88 | Y | A | 0.0000 | |
| 89 | S | A | 0.0000 | |
| 91 | G | A | 0.0000 | |
| 92 | G | A | 0.0000 | |
| 93 | A | A | 0.0000 | |
| 94 | I | A | 0.0000 | |
| 95 | V | A | 0.0000 | |
| 96 | L | A | 0.0000 | |
| 97 | G | A | 0.0000 | |
| 98 | V | A | 0.0000 | |
| 99 | A | A | 0.0000 | |
| 100 | L | A | -1.5584 | |
| 101 | K | A | -1.7563 | |
| 102 | K | A | -2.2482 | |
| 103 | L | A | -1.0537 | |
| 104 | P | A | -1.2368 | |
| 105 | N | A | -1.8630 | |
| 106 | V | A | 0.0000 | |
| 107 | R | A | -2.0258 | |
| 108 | K | A | -1.0680 | |
| 109 | V | A | 0.0000 | |
| 110 | V | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | S | A | 0.0000 | |
| 114 | G | A | 0.0000 | |
| 115 | G | A | 0.0000 | |
| 116 | A | A | 0.0000 | |
| 117 | R | A | -2.3101 | |
| 118 | F | A | 0.0000 | |
| 119 | D | A | -3.4721 | |
| 120 | K | A | -3.3225 | |
| 121 | L | A | -2.4919 | |
| 122 | D | A | -3.0133 | |
| 123 | K | A | -4.0784 | |
| 124 | D | A | -3.6544 | |
| 125 | F | A | 0.0000 | |
| 127 | E | A | -3.6524 | |
| 128 | K | A | -3.1156 | |
| 129 | I | A | 0.0000 | |
| 130 | Y | A | -1.0711 | |
| 131 | H | A | -2.1725 | |
| 132 | N | A | -2.7370 | |
| 133 | Q | A | -2.6669 | |
| 134 | L | A | -1.5438 | |
| 135 | D | A | -1.5895 | |
| 136 | N | A | -1.7285 | |
| 137 | N | A | -1.9747 | |
| 138 | Y | A | -1.3192 | |
| 139 | L | A | -0.8532 | |
| 140 | L | A | -1.1260 | |
| 141 | E | A | -2.0198 | |
| 142 | C | A | 0.0000 | |
| 143 | I | A | 0.0000 | |
| 144 | G | A | -1.4661 | |
| 145 | G | A | -1.5012 | |
| 146 | I | A | -1.7060 | |
| 147 | D | A | -2.2101 | |
| 148 | N | A | -1.7744 | |
| 149 | P | A | -1.5333 | |
| 150 | L | A | -0.9616 | |
| 151 | S | A | 0.0000 | |
| 152 | E | A | -3.0562 | |
| 153 | K | A | -2.6427 | |
| 154 | Y | A | 0.0000 | |
| 155 | F | A | -1.3953 | |
| 156 | E | A | -2.8905 | |
| 157 | T | A | -2.0016 | |
| 158 | L | A | -1.5604 | |
| 159 | E | A | -2.1717 | |
| 160 | K | A | -3.1964 | |
| 161 | D | A | -3.2334 | |
| 162 | P | A | -2.6233 | |
| 163 | D | A | -2.8984 | |
| 164 | I | A | -1.6227 | |
| 166 | I | A | -1.0159 | |
| 167 | N | A | -0.4479 | |
| 168 | D | A | 0.0000 | |
| 169 | L | A | 0.2043 | |
| 170 | I | A | 0.5107 | |
| 171 | A | A | 0.0000 | |
| 172 | C | A | -0.6584 | |
| 173 | K | A | -1.6816 | |
| 174 | L | A | 0.0958 | |
| 175 | I | A | 0.0000 | |
| 176 | D | A | -2.6384 | |
| 177 | L | A | 0.0000 | |
| 178 | V | A | 0.0000 | |
| 179 | D | A | -3.3104 | |
| 180 | N | A | -3.0605 | |
| 181 | L | A | 0.0000 | |
| 182 | K | A | -4.3595 | |
| 183 | N | A | -3.5581 | |
| 184 | I | A | 0.0000 | |
| 185 | D | A | -3.2107 | |
| 186 | I | A | -1.9016 | |
| 187 | P | A | -1.4925 | |
| 188 | V | A | 0.0000 | |
| 189 | K | A | 0.0000 | |
| 190 | A | A | 0.0000 | |
| 191 | I | A | 0.0000 | |
| 192 | V | A | 0.0000 | |
| 193 | A | A | 0.0000 | |
| 194 | K | A | -3.1170 | |
| 195 | D | A | -2.9704 | |
| 196 | E | A | 0.0000 | |
| 197 | L | A | -0.7137 | |
| 198 | L | A | -0.3239 | |
| 199 | T | A | 0.0000 | |
| 200 | L | A | -0.8653 | |
| 201 | V | A | -1.0850 | |
| 202 | E | A | -1.5775 | |
| 203 | Y | A | 0.0000 | |
| 204 | S | A | 0.0000 | |
| 205 | E | A | -2.0392 | |
| 206 | I | A | -1.6070 | |
| 207 | I | A | 0.0000 | |
| 208 | K | A | -2.8436 | |
| 209 | K | A | -3.3687 | |
| 210 | E | A | -3.7027 | |
| 211 | V | A | 0.0000 | |
| 212 | E | A | -4.0770 | |
| 213 | N | A | -3.2384 | |
| 214 | S | A | -2.0947 | |
| 215 | E | A | -1.8768 | |
| 216 | L | A | -0.7161 | |
| 217 | K | A | -0.9268 | |
| 218 | I | A | -0.7710 | |
| 219 | F | A | -1.4222 | |
| 220 | E | A | -2.7248 | |
| 221 | T | A | -2.0973 | |
| 222 | G | A | -1.5024 | |
| 223 | K | A | -1.8139 | |
| 224 | H | A | 0.0000 | |
| 225 | F | A | 0.0000 | |
| 226 | L | A | 0.0000 | |
| 227 | L | A | 0.0000 | |
| 228 | V | A | 0.0000 | |
| 229 | V | A | -0.4560 | |
| 230 | N | A | -1.2354 | |
| 231 | A | A | 0.0000 | |
| 232 | K | A | -2.1461 | |
| 233 | G | A | -1.1689 | |
| 234 | V | A | 0.0000 | |
| 235 | A | A | 0.0000 | |
| 236 | E | A | -0.9495 | |
| 237 | E | A | 0.0000 | |
| 238 | I | A | 0.0000 | |
| 239 | K | A | -0.5957 | |
| 240 | N | A | -0.8752 | |
| 241 | F | A | 0.0000 | |
| 242 | I | A | -0.1171 | |
| 0 | A | B | -0.3163 | |
| 2 | L | B | -0.7332 | |
| 3 | H | B | -0.8284 | |
| 4 | Y | B | 0.2530 | |
| 5 | V | B | 0.6085 | |
| 6 | H | B | -0.0045 | |
| 7 | V | B | -0.6688 | |
| 8 | G | B | -2.0881 | |
| 9 | N | B | -2.4453 | |
| 10 | K | B | -2.9572 | |
| 11 | K | B | -2.7366 | |
| 12 | S | B | -1.8892 | |
| 13 | P | B | -1.5255 | |
| 14 | N | B | 0.0000 | |
| 15 | T | B | 0.0000 | |
| 16 | L | B | 0.0000 | |
| 17 | L | B | 0.0000 | |
| 18 | F | B | 0.0000 | |
| 19 | V | B | 0.0000 | |
| 20 | H | B | 0.0000 | |
| 21 | G | B | 0.0000 | |
| 22 | S | B | 0.0524 | |
| 23 | G | B | -0.7647 | |
| 24 | C | B | 0.0000 | |
| 25 | N | B | 0.0000 | |
| 26 | L | B | -0.5588 | |
| 27 | K | B | -1.3357 | |
| 28 | I | B | 0.0000 | |
| 29 | F | B | 0.0000 | |
| 30 | G | B | -0.8457 | |
| 31 | E | B | 0.0000 | |
| 32 | L | B | 0.0000 | |
| 33 | E | B | -1.7994 | |
| 34 | K | B | -2.1991 | |
| 35 | Y | B | -1.8534 | |
| 36 | L | B | 0.0000 | |
| 37 | E | B | -2.6938 | |
| 38 | D | B | -2.1937 | |
| 39 | Y | B | 0.0000 | |
| 40 | N | B | 0.0000 | |
| 41 | C | B | 0.0000 | |
| 42 | I | B | 0.0000 | |
| 43 | L | B | 0.0000 | |
| 44 | L | B | 0.0000 | |
| 45 | D | B | 0.0000 | |
| 46 | L | B | 0.0000 | |
| 47 | K | B | -1.8320 | |
| 48 | G | B | -1.8650 | |
| 49 | H | B | 0.0000 | |
| 50 | G | B | -1.8156 | |
| 51 | E | B | -2.5833 | |
| 52 | S | B | 0.0000 | |
| 53 | K | B | -2.8991 | |
| 54 | G | B | -2.2108 | |
| 55 | Q | B | -1.8811 | |
| 56 | C | B | -1.3264 | |
| 57 | P | B | -0.6333 | |
| 58 | S | B | 0.0597 | |
| 59 | T | B | 0.5670 | |
| 60 | V | B | 0.0000 | |
| 61 | Y | B | 0.7641 | |
| 62 | G | B | -0.1827 | |
| 63 | Y | B | 0.0000 | |
| 64 | I | B | 0.0000 | |
| 65 | D | B | -1.8668 | |
| 66 | N | B | -1.4001 | |
| 67 | V | B | 0.0000 | |
| 68 | A | B | 0.0000 | |
| 69 | N | B | -2.1449 | |
| 70 | F | B | 0.0000 | |
| 71 | I | B | 0.0000 | |
| 72 | T | B | -1.9731 | |
| 73 | N | B | -2.6571 | |
| 74 | S | B | -2.2155 | |
| 75 | E | B | -2.7761 | |
| 76 | V | B | 0.0000 | |
| 77 | T | B | 0.0000 | |
| 78 | K | B | -3.1473 | |
| 79 | H | B | -2.7976 | |
| 80 | Q | B | -2.4031 | |
| 81 | K | B | -2.8591 | |
| 82 | N | B | -2.0130 | |
| 83 | I | B | 0.0000 | |
| 84 | T | B | 0.0000 | |
| 85 | L | B | 0.0000 | |
| 86 | I | B | 0.0000 | |
| 87 | G | B | 0.0000 | |
| 88 | Y | B | 0.0000 | |
| 89 | S | B | 0.0000 | |
| 91 | G | B | 0.0000 | |
| 92 | G | B | 0.0000 | |
| 93 | A | B | 0.0000 | |
| 94 | I | B | 0.0000 | |
| 95 | V | B | 0.0000 | |
| 96 | L | B | 0.0000 | |
| 97 | G | B | 0.0000 | |
| 98 | V | B | 0.0000 | |
| 99 | A | B | 0.0000 | |
| 100 | L | B | -1.6096 | |
| 101 | K | B | -1.9478 | |
| 102 | K | B | -2.6632 | |
| 103 | L | B | -1.2574 | |
| 104 | P | B | -1.3914 | |
| 105 | N | B | -2.0531 | |
| 106 | V | B | 0.0000 | |
| 107 | R | B | -2.2136 | |
| 108 | K | B | -1.2330 | |
| 109 | V | B | 0.0000 | |
| 110 | V | B | 0.0000 | |
| 111 | S | B | 0.0000 | |
| 112 | L | B | 0.0000 | |
| 113 | S | B | 0.0000 | |
| 114 | G | B | 0.0000 | |
| 115 | G | B | 0.0000 | |
| 116 | A | B | 0.0000 | |
| 117 | R | B | -1.9799 | |
| 118 | F | B | 0.0000 | |
| 119 | D | B | -3.2333 | |
| 120 | K | B | -3.3201 | |
| 121 | L | B | -2.4507 | |
| 122 | D | B | -3.0942 | |
| 123 | K | B | -3.9583 | |
| 124 | D | B | -3.4029 | |
| 125 | F | B | 0.0000 | |
| 127 | E | B | -2.8101 | |
| 128 | K | B | -2.5774 | |
| 129 | I | B | 0.0000 | |
| 130 | Y | B | -0.4480 | |
| 131 | H | B | -1.7897 | |
| 132 | N | B | -2.5112 | |
| 133 | Q | B | -2.4861 | |
| 134 | L | B | -1.4461 | |
| 135 | D | B | -1.6489 | |
| 136 | N | B | -1.7833 | |
| 137 | N | B | -1.8894 | |
| 138 | Y | B | -1.1281 | |
| 139 | L | B | -0.6821 | |
| 140 | L | B | -0.9932 | |
| 141 | E | B | -1.3802 | |
| 142 | C | B | 0.0000 | |
| 143 | I | B | 0.0000 | |
| 144 | G | B | -0.8261 | |
| 145 | G | B | -1.1105 | |
| 146 | I | B | -1.2939 | |
| 147 | D | B | -2.0443 | |
| 148 | N | B | -1.5263 | |
| 149 | P | B | -1.4508 | |
| 150 | L | B | -0.8411 | |
| 151 | S | B | 0.0000 | |
| 152 | E | B | -3.0140 | |
| 153 | K | B | -2.8367 | |
| 154 | Y | B | 0.0000 | |
| 155 | F | B | -1.4487 | |
| 156 | E | B | -2.9776 | |
| 157 | T | B | -1.9027 | |
| 158 | L | B | -1.3364 | |
| 159 | E | B | -1.9326 | |
| 160 | K | B | -2.8792 | |
| 161 | D | B | -2.6253 | |
| 162 | P | B | -2.3177 | |
| 163 | D | B | -2.7086 | |
| 164 | I | B | -1.4485 | |
| 166 | I | B | -0.8693 | |
| 167 | N | B | -0.4245 | |
| 168 | D | B | 0.0000 | |
| 169 | L | B | 0.4443 | |
| 170 | I | B | 0.8350 | |
| 171 | A | B | 0.0000 | |
| 172 | C | B | -0.2253 | |
| 173 | K | B | -0.8073 | |
| 174 | L | B | 0.5581 | |
| 175 | I | B | 0.0000 | |
| 176 | D | B | -2.0983 | |
| 177 | L | B | 0.0000 | |
| 178 | V | B | -1.8374 | |
| 179 | D | B | -3.0147 | |
| 180 | N | B | -2.6433 | |
| 181 | L | B | 0.0000 | |
| 182 | K | B | -4.1533 | |
| 183 | N | B | -3.4642 | |
| 184 | I | B | 0.0000 | |
| 185 | D | B | -3.2909 | |
| 186 | I | B | -1.9861 | |
| 187 | P | B | -1.6768 | |
| 188 | V | B | 0.0000 | |
| 189 | K | B | 0.0000 | |
| 190 | A | B | 0.0000 | |
| 191 | I | B | 0.0000 | |
| 192 | V | B | 0.0000 | |
| 193 | A | B | 0.0000 | |
| 194 | K | B | -2.6350 | |
| 195 | D | B | -1.7938 | |
| 196 | E | B | 0.0000 | |
| 197 | L | B | -0.2812 | |
| 198 | L | B | -0.1285 | |
| 199 | T | B | 0.0000 | |
| 200 | L | B | -1.0670 | |
| 201 | V | B | 0.0000 | |
| 202 | E | B | -2.1930 | |
| 203 | Y | B | 0.0000 | |
| 204 | S | B | 0.0000 | |
| 205 | E | B | -2.3738 | |
| 206 | I | B | -1.7024 | |
| 207 | I | B | 0.0000 | |
| 208 | K | B | -3.1798 | |
| 209 | K | B | -3.4169 | |
| 210 | E | B | -3.4669 | |
| 211 | V | B | 0.0000 | |
| 212 | E | B | -4.1287 | |
| 213 | N | B | -3.4392 | |
| 214 | S | B | -2.7160 | |
| 215 | E | B | -2.6289 | |
| 216 | L | B | -1.1981 | |
| 217 | K | B | -1.0289 | |
| 218 | I | B | -0.5749 | |
| 219 | F | B | -1.1285 | |
| 220 | E | B | -2.4346 | |
| 221 | T | B | -1.5635 | |
| 222 | G | B | -0.9354 | |
| 223 | K | B | -1.1098 | |
| 224 | H | B | 0.0000 | |
| 225 | F | B | 0.0000 | |
| 226 | L | B | 0.0000 | |
| 227 | L | B | 0.0000 | |
| 228 | V | B | 0.0000 | |
| 229 | V | B | 0.2083 | |
| 230 | N | B | -0.7518 | |
| 231 | A | B | 0.0000 | |
| 232 | K | B | -2.3939 | |
| 233 | G | B | -1.5452 | |
| 234 | V | B | 0.0000 | |
| 235 | A | B | 0.0000 | |
| 236 | E | B | -2.6695 | |
| 237 | E | B | -1.7723 | |
| 238 | I | B | 0.0000 | |
| 239 | K | B | -1.3735 | |
| 240 | N | B | -1.7876 | |
| 241 | F | B | 0.0000 | |
| 242 | I | B | -0.3723 |
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 | -0.9483 | 1.2702 | View | CSV | PDB |
| 4.5 | -1.0312 | 1.1837 | View | CSV | PDB |
| 5.0 | -1.1331 | 1.0919 | View | CSV | PDB |
| 5.5 | -1.2331 | 0.9959 | View | CSV | PDB |
| 6.0 | -1.307 | 0.8985 | View | CSV | PDB |
| 6.5 | -1.3363 | 0.8242 | View | CSV | PDB |
| 7.0 | -1.3209 | 0.8894 | View | CSV | PDB |
| 7.5 | -1.2757 | 0.9669 | View | CSV | PDB |
| 8.0 | -1.2141 | 1.0492 | View | CSV | PDB |
| 8.5 | -1.1404 | 1.1328 | View | CSV | PDB |
| 9.0 | -1.0541 | 1.2157 | View | CSV | PDB |