| Chain sequence(s) |
A: EIVLTQSPATLSLSPGEKVTLTCSASQSVSYMNWYQQKPGTAPRLWIYDTSNLATGIPARFSGSGSGRDFTLTISSLEPEDFAVYYCQQWSSNPFTFGQGTKLEIKGGGGSGGGGSGGGGSQVQLVQSGAEVKKPGASVKVSCKASGYTFNRYTMHWVRQAPGQGLWMGYINPSRGYTNYAQKFKDRVTMTRDTSTSTVYMELSSLRSEDTAVYYCARYYDDHYCLDYWGQGTTVTVSS
B: MQSIKGNHLVKVYDYQEDGSVLLTCDAEAKNITWFKDGKMIGFLTEDKKKWNLGSNAKDPRGMYQCKGSQNKSKPLQVYYRMGSADDAKKDAAKKDDAKKDDAKKDGSDGNEEMGGITQTPYKVSISGTTVILTCPQYPGSEILWQHNDKNIGGDEDDKNIGSDEDHLSLKEFSELEQSGYYVCYPRGSKPEDANFYLYLRARV 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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:06)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/cce46cc11d03b9b/tmp/folded.pdb (00:11:06)
[INFO] Main: Simulation completed successfully. (00:21:08)
|
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 | -1.6990 | |
| 2 | I | A | 0.0000 | |
| 3 | V | A | 1.0091 | |
| 4 | L | A | 0.0000 | |
| 5 | T | A | -0.0091 | |
| 6 | Q | A | 0.0000 | |
| 7 | S | A | -0.4088 | |
| 8 | P | A | -0.3043 | |
| 9 | A | A | -0.4051 | |
| 10 | T | A | -0.5352 | |
| 11 | L | A | -0.4788 | |
| 12 | S | A | -1.0214 | |
| 13 | L | A | -1.0204 | |
| 14 | S | A | -1.3433 | |
| 15 | P | A | -1.4702 | |
| 16 | G | A | -1.6059 | |
| 17 | E | A | -1.9933 | |
| 18 | K | A | -2.3181 | |
| 19 | V | A | 0.0000 | |
| 20 | T | A | -0.4730 | |
| 21 | L | A | 0.0000 | |
| 22 | T | A | -0.5567 | |
| 23 | C | A | 0.0000 | |
| 24 | S | A | -1.3451 | |
| 25 | A | A | 0.0000 | |
| 26 | S | A | -0.9928 | |
| 27 | Q | A | -1.9911 | |
| 28 | S | A | -1.9153 | |
| 29 | V | A | 0.0000 | |
| 30 | S | A | -0.9113 | |
| 31 | Y | A | 0.0000 | |
| 32 | M | A | 0.0000 | |
| 33 | N | A | 0.0000 | |
| 34 | W | A | 0.0000 | |
| 35 | Y | A | 0.0000 | |
| 36 | Q | A | 0.0000 | |
| 37 | Q | A | 0.0000 | |
| 38 | K | A | -1.2099 | |
| 39 | P | A | -0.7393 | |
| 40 | G | A | -0.8396 | |
| 41 | T | A | -1.0557 | |
| 42 | A | A | -0.8872 | |
| 43 | P | A | 0.0000 | |
| 44 | R | A | -1.5701 | |
| 45 | L | A | 0.0000 | |
| 46 | W | A | -0.3068 | |
| 47 | I | A | 0.0000 | |
| 48 | Y | A | -0.3232 | |
| 49 | D | A | -1.0193 | |
| 50 | T | A | -0.6502 | |
| 51 | S | A | -0.6420 | |
| 52 | N | A | -0.5862 | |
| 53 | L | A | 0.0685 | |
| 54 | A | A | -0.2765 | |
| 55 | T | A | -0.2037 | |
| 56 | G | A | -0.3747 | |
| 57 | I | A | -0.0088 | |
| 58 | P | A | -0.0986 | |
| 59 | A | A | -0.1081 | |
| 60 | R | A | -0.6992 | |
| 61 | F | A | 0.0000 | |
| 62 | S | A | -0.3483 | |
| 63 | G | A | -0.4552 | |
| 64 | S | A | -0.8890 | |
| 65 | G | A | -1.4318 | |
| 66 | S | A | -1.5068 | |
| 67 | G | A | -1.9863 | |
| 68 | R | A | -3.2220 | |
| 69 | D | A | -3.0569 | |
| 70 | F | A | 0.0000 | |
| 71 | T | A | -0.6660 | |
| 72 | L | A | 0.0000 | |
| 73 | T | A | -0.5652 | |
| 74 | I | A | 0.0000 | |
| 75 | S | A | -1.3431 | |
| 76 | S | A | -1.6174 | |
| 77 | L | A | 0.0000 | |
| 78 | E | A | -1.9243 | |
| 79 | P | A | -1.7461 | |
| 80 | E | A | -2.4607 | |
| 81 | D | A | 0.0000 | |
| 82 | F | A | -1.0800 | |
| 83 | A | A | 0.0000 | |
| 84 | V | A | -0.4728 | |
| 85 | Y | A | 0.0000 | |
| 86 | Y | A | -0.1964 | |
| 87 | C | A | 0.0000 | |
| 88 | Q | A | 0.0000 | |
| 89 | Q | A | 0.0000 | |
| 90 | W | A | 0.0000 | |
| 91 | S | A | -0.5057 | |
| 92 | S | A | -0.9553 | |
| 93 | N | A | -1.1744 | |
| 94 | P | A | -1.1868 | |
| 95 | F | A | 0.0000 | |
| 96 | T | A | 0.0000 | |
| 97 | F | A | 0.3333 | |
| 98 | G | A | 0.0000 | |
| 99 | Q | A | -0.8052 | |
| 100 | G | A | 0.0000 | |
| 101 | T | A | 0.0000 | |
| 102 | K | A | -1.1509 | |
| 103 | L | A | 0.0000 | |
| 104 | E | A | -1.6286 | |
| 105 | I | A | -1.0944 | |
| 106 | K | A | -2.1097 | |
| 107 | G | A | -1.6178 | |
| 108 | G | A | -1.4820 | |
| 109 | G | A | -1.3509 | |
| 110 | G | A | -1.3767 | |
| 111 | S | A | -0.9971 | |
| 112 | G | A | -1.5106 | |
| 113 | G | A | -1.6617 | |
| 114 | G | A | -1.5475 | |
| 115 | G | A | -1.5722 | |
| 116 | S | A | -1.0094 | |
| 117 | G | A | -1.2086 | |
| 118 | G | A | -1.1125 | |
| 119 | G | A | -1.2677 | |
| 120 | G | A | -1.3851 | |
| 121 | S | A | -1.3209 | |
| 122 | Q | A | -1.7945 | |
| 123 | V | A | 0.0000 | |
| 124 | Q | A | -1.5909 | |
| 125 | L | A | 0.0000 | |
| 126 | V | A | -0.1933 | |
| 127 | Q | A | 0.0000 | |
| 128 | S | A | -0.6838 | |
| 129 | G | A | -0.6723 | |
| 130 | A | A | -0.1007 | |
| 131 | E | A | -0.1952 | |
| 132 | V | A | 0.8688 | |
| 133 | K | A | -0.8954 | |
| 134 | K | A | -2.0919 | |
| 135 | P | A | -2.1002 | |
| 136 | G | A | -1.4908 | |
| 137 | A | A | -1.1825 | |
| 138 | S | A | -1.2866 | |
| 139 | V | A | 0.0000 | |
| 140 | K | A | -1.7813 | |
| 141 | V | A | 0.0000 | |
| 142 | S | A | -0.7180 | |
| 143 | C | A | 0.0000 | |
| 144 | K | A | -1.3981 | |
| 145 | A | A | 0.0000 | |
| 146 | S | A | -1.0024 | |
| 147 | G | A | -0.9815 | |
| 148 | Y | A | -0.6982 | |
| 149 | T | A | -0.7307 | |
| 150 | F | A | 0.0000 | |
| 151 | N | A | -1.8771 | |
| 152 | R | A | -2.6179 | |
| 153 | Y | A | -1.0412 | |
| 154 | T | A | 0.0000 | |
| 155 | M | A | 0.0000 | |
| 156 | H | A | 0.0000 | |
| 157 | W | A | 0.0000 | |
| 158 | V | A | 0.0000 | |
| 159 | R | A | 0.0000 | |
| 160 | Q | A | -0.2938 | |
| 161 | A | A | -0.6674 | |
| 162 | P | A | -0.7389 | |
| 163 | G | A | -1.1526 | |
| 164 | Q | A | -1.0894 | |
| 165 | G | A | -0.4707 | |
| 166 | L | A | -0.2368 | |
| 167 | W | A | 0.0000 | |
| 168 | M | A | 0.0000 | |
| 169 | G | A | 0.0000 | |
| 170 | Y | A | 0.0000 | |
| 171 | I | A | 0.0000 | |
| 172 | N | A | 0.0000 | |
| 173 | P | A | 0.0000 | |
| 174 | S | A | -1.3788 | |
| 175 | R | A | -1.1291 | |
| 176 | G | A | -0.5023 | |
| 177 | Y | A | -0.2508 | |
| 178 | T | A | -0.1385 | |
| 179 | N | A | -0.6543 | |
| 180 | Y | A | -1.4528 | |
| 181 | A | A | -1.8138 | |
| 182 | Q | A | -2.8591 | |
| 183 | K | A | -3.0167 | |
| 184 | F | A | 0.0000 | |
| 185 | K | A | -3.5089 | |
| 186 | D | A | -3.2700 | |
| 187 | R | A | -2.1860 | |
| 188 | V | A | 0.0000 | |
| 189 | T | A | -1.1499 | |
| 190 | M | A | 0.0000 | |
| 191 | T | A | -0.5603 | |
| 192 | R | A | -1.1695 | |
| 193 | D | A | -1.1804 | |
| 194 | T | A | -0.7882 | |
| 195 | S | A | -0.5562 | |
| 196 | T | A | -0.7513 | |
| 197 | S | A | -0.9498 | |
| 198 | T | A | 0.0000 | |
| 199 | V | A | 0.0000 | |
| 200 | Y | A | -0.7989 | |
| 201 | M | A | 0.0000 | |
| 202 | E | A | -1.5010 | |
| 203 | L | A | 0.0000 | |
| 204 | S | A | -1.2767 | |
| 205 | S | A | -1.2809 | |
| 206 | L | A | 0.0000 | |
| 207 | R | A | -2.7915 | |
| 208 | S | A | -2.2469 | |
| 209 | E | A | -2.4423 | |
| 210 | D | A | 0.0000 | |
| 211 | T | A | -0.8596 | |
| 212 | A | A | 0.0000 | |
| 213 | V | A | 0.1374 | |
| 214 | Y | A | 0.0000 | |
| 215 | Y | A | 0.0000 | |
| 216 | C | A | 0.0000 | |
| 217 | A | A | 0.0000 | |
| 218 | R | A | 0.0000 | |
| 219 | Y | A | 0.0000 | |
| 220 | Y | A | -0.6300 | |
| 221 | D | A | -1.2997 | |
| 222 | D | A | -2.1808 | |
| 223 | H | A | -1.3328 | |
| 224 | Y | A | -0.7567 | |
| 225 | C | A | 0.0000 | |
| 226 | L | A | 0.0000 | |
| 227 | D | A | -0.3345 | |
| 228 | Y | A | -0.3338 | |
| 229 | W | A | -0.4542 | |
| 230 | G | A | 0.0000 | |
| 231 | Q | A | -1.1383 | |
| 232 | G | A | -0.5066 | |
| 233 | T | A | 0.0000 | |
| 234 | T | A | 0.0011 | |
| 235 | V | A | 0.0000 | |
| 236 | T | A | -0.3245 | |
| 237 | V | A | 0.0000 | |
| 238 | S | A | -0.8790 | |
| 239 | S | A | -1.1514 | |
| 1 | M | B | 0.6942 | |
| 2 | Q | B | -0.7674 | |
| 3 | S | B | -0.9253 | |
| 4 | I | B | -1.3259 | |
| 5 | K | B | -2.5100 | |
| 6 | G | B | -2.2443 | |
| 7 | N | B | -2.6847 | |
| 8 | H | B | 0.0000 | |
| 9 | L | B | -1.3835 | |
| 10 | V | B | 0.0000 | |
| 11 | K | B | -0.3348 | |
| 12 | V | B | 0.0000 | |
| 13 | Y | B | 0.3273 | |
| 14 | D | B | -0.6345 | |
| 15 | Y | B | -1.0655 | |
| 16 | Q | B | -2.4116 | |
| 17 | E | B | -3.1625 | |
| 18 | D | B | -3.0321 | |
| 19 | G | B | -2.1008 | |
| 20 | S | B | -1.5129 | |
| 21 | V | B | 0.0000 | |
| 22 | L | B | -0.4913 | |
| 23 | L | B | 0.0000 | |
| 24 | T | B | -1.1568 | |
| 25 | C | B | 0.0000 | |
| 26 | D | B | -2.0901 | |
| 27 | A | B | 0.0000 | |
| 28 | E | B | -3.0413 | |
| 29 | A | B | -2.7749 | |
| 30 | K | B | -3.4138 | |
| 31 | N | B | -2.1651 | |
| 32 | I | B | 0.0000 | |
| 33 | T | B | 0.7538 | |
| 34 | W | B | 0.0000 | |
| 35 | F | B | -0.2952 | |
| 36 | K | B | -1.3301 | |
| 37 | D | B | -2.0272 | |
| 38 | G | B | -1.4617 | |
| 39 | K | B | -1.5378 | |
| 40 | M | B | 0.5595 | |
| 41 | I | B | 0.9289 | |
| 42 | G | B | 1.3924 | |
| 43 | F | B | 1.7618 | |
| 44 | L | B | -0.7263 | |
| 45 | T | B | -2.3030 | |
| 46 | E | B | -4.1264 | |
| 47 | D | B | -3.9211 | |
| 48 | K | B | -3.5109 | |
| 49 | K | B | -3.2611 | |
| 50 | K | B | -2.5094 | |
| 51 | W | B | -0.9019 | |
| 52 | N | B | -1.3797 | |
| 53 | L | B | -0.9560 | |
| 54 | G | B | -1.1259 | |
| 55 | S | B | -1.3404 | |
| 56 | N | B | -1.5450 | |
| 57 | A | B | -1.2326 | |
| 58 | K | B | -2.2072 | |
| 59 | D | B | -1.6787 | |
| 60 | P | B | -1.2400 | |
| 61 | R | B | -1.3916 | |
| 62 | G | B | -0.9688 | |
| 63 | M | B | 0.0000 | |
| 64 | Y | B | 0.0000 | |
| 65 | Q | B | -0.7716 | |
| 66 | C | B | 0.0000 | |
| 67 | K | B | -1.6966 | |
| 68 | G | B | -2.2052 | |
| 69 | S | B | -1.9672 | |
| 70 | Q | B | -2.3540 | |
| 71 | N | B | -2.5761 | |
| 72 | K | B | -2.2300 | |
| 73 | S | B | 0.0000 | |
| 74 | K | B | -1.5229 | |
| 75 | P | B | 0.0000 | |
| 76 | L | B | 0.0000 | |
| 77 | Q | B | 0.0000 | |
| 78 | V | B | 0.0000 | |
| 79 | Y | B | -0.5966 | |
| 80 | Y | B | 0.0000 | |
| 81 | R | B | -1.1749 | |
| 82 | M | B | -1.1791 | |
| 83 | G | B | -1.6297 | |
| 84 | S | B | -1.4063 | |
| 85 | A | B | -1.8489 | |
| 86 | D | B | -3.4709 | |
| 87 | D | B | -4.1360 | |
| 88 | A | B | -3.3335 | |
| 89 | K | B | -4.2417 | |
| 90 | K | B | -4.7180 | |
| 91 | D | B | -4.3056 | |
| 92 | A | B | -3.3194 | |
| 93 | A | B | -3.3966 | |
| 94 | K | B | -4.5683 | |
| 95 | K | B | -4.7140 | |
| 96 | D | B | -4.5946 | |
| 97 | D | B | -4.6605 | |
| 98 | A | B | -4.0542 | |
| 99 | K | B | -4.6047 | |
| 100 | K | B | -4.4652 | |
| 101 | D | B | -4.5995 | |
| 102 | D | B | -4.3194 | |
| 103 | A | B | -3.4193 | |
| 104 | K | B | -3.9397 | |
| 105 | K | B | -4.1339 | |
| 106 | D | B | -3.5973 | |
| 107 | G | B | -2.6399 | |
| 108 | S | B | -2.3477 | |
| 109 | D | B | -3.1013 | |
| 110 | G | B | -2.8602 | |
| 111 | N | B | -3.3325 | |
| 112 | E | B | -3.4420 | |
| 113 | E | B | -2.8289 | |
| 114 | M | B | -1.1670 | |
| 115 | G | B | -1.0354 | |
| 116 | G | B | -1.0853 | |
| 117 | I | B | -0.7401 | |
| 118 | T | B | -0.5926 | |
| 119 | Q | B | -0.8706 | |
| 120 | T | B | -0.8167 | |
| 121 | P | B | -0.9004 | |
| 122 | Y | B | 0.0000 | |
| 123 | K | B | -1.6763 | |
| 124 | V | B | -0.6007 | |
| 125 | S | B | -0.2811 | |
| 126 | I | B | -0.0100 | |
| 127 | S | B | -0.2499 | |
| 128 | G | B | -0.6499 | |
| 129 | T | B | -1.1375 | |
| 130 | T | B | -1.0457 | |
| 131 | V | B | 0.0000 | |
| 132 | I | B | -0.2566 | |
| 133 | L | B | 0.0000 | |
| 134 | T | B | 0.0000 | |
| 135 | C | B | 0.0000 | |
| 136 | P | B | 0.0000 | |
| 137 | Q | B | -1.5011 | |
| 138 | Y | B | -0.7222 | |
| 139 | P | B | -0.7607 | |
| 140 | G | B | -0.8336 | |
| 141 | S | B | -0.8440 | |
| 142 | E | B | 0.0000 | |
| 143 | I | B | 0.0000 | |
| 144 | L | B | -0.6429 | |
| 145 | W | B | 0.0000 | |
| 146 | Q | B | -1.6192 | |
| 147 | H | B | 0.0000 | |
| 148 | N | B | -1.5812 | |
| 149 | D | B | -2.5110 | |
| 150 | K | B | -2.8987 | |
| 151 | N | B | -2.8008 | |
| 152 | I | B | 0.0000 | |
| 153 | G | B | 0.0000 | |
| 154 | G | B | -2.5994 | |
| 155 | D | B | -3.7148 | |
| 156 | E | B | -3.7347 | |
| 157 | D | B | -3.6575 | |
| 158 | D | B | -3.4095 | |
| 159 | K | B | -3.0690 | |
| 160 | N | B | -2.5831 | |
| 161 | I | B | -2.0239 | |
| 162 | G | B | -1.9701 | |
| 163 | S | B | -1.7848 | |
| 164 | D | B | -3.0555 | |
| 165 | E | B | -3.0250 | |
| 166 | D | B | -2.0802 | |
| 167 | H | B | -1.8667 | |
| 168 | L | B | 0.0000 | |
| 169 | S | B | -0.9062 | |
| 170 | L | B | 0.0000 | |
| 171 | K | B | -2.7394 | |
| 172 | E | B | -2.4862 | |
| 173 | F | B | 0.0000 | |
| 174 | S | B | -1.1044 | |
| 175 | E | B | -0.6774 | |
| 176 | L | B | 0.2150 | |
| 177 | E | B | -1.2333 | |
| 178 | Q | B | -0.9480 | |
| 179 | S | B | -0.6407 | |
| 180 | G | B | 0.0000 | |
| 181 | Y | B | 0.0000 | |
| 182 | Y | B | 0.0000 | |
| 183 | V | B | 0.0000 | |
| 184 | C | B | 0.0000 | |
| 185 | Y | B | 0.0000 | |
| 186 | P | B | -0.4663 | |
| 187 | R | B | 0.0000 | |
| 188 | G | B | 0.0000 | |
| 189 | S | B | -0.6246 | |
| 190 | K | B | -1.0597 | |
| 191 | P | B | -1.3638 | |
| 192 | E | B | -2.0802 | |
| 193 | D | B | -2.3689 | |
| 194 | A | B | 0.0000 | |
| 195 | N | B | -1.5317 | |
| 196 | F | B | 0.0000 | |
| 197 | Y | B | 0.0000 | |
| 198 | L | B | 0.0000 | |
| 199 | Y | B | 0.0000 | |
| 200 | L | B | 0.0000 | |
| 201 | R | B | -0.6724 | |
| 202 | A | B | 0.0000 | |
| 203 | R | B | -1.2356 | |
| 204 | V | B | -0.0783 |
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 | -0.9379 | 4.0789 | View | CSV | PDB |
| 4.5 | -1.0151 | 4.0565 | View | CSV | PDB |
| 5.0 | -1.1056 | 4.0278 | View | CSV | PDB |
| 5.5 | -1.1931 | 4.0058 | View | CSV | PDB |
| 6.0 | -1.26 | 4.0067 | View | CSV | PDB |
| 6.5 | -1.2932 | 4.0404 | View | CSV | PDB |
| 7.0 | -1.2934 | 4.1041 | View | CSV | PDB |
| 7.5 | -1.2713 | 4.1866 | View | CSV | PDB |
| 8.0 | -1.236 | 4.2776 | View | CSV | PDB |
| 8.5 | -1.1894 | 4.3715 | View | CSV | PDB |
| 9.0 | -1.1286 | 4.4651 | 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