| Chain sequence(s) |
A: EIVLTQSPAILSLSPGEKVTLTCSAYSSVSYMNWYQQKPGTAPKLLIYETSKLASGVPARFSGSGSGTDFSLTISGLQAEDAATYYCQQWSYNPFTFGQGTKLEIKGGGGSGGGGSGGGGSQVQLVQSGAELKRPGASVKVSCKTSGYTFTRFTMHWVRQAPGQGLEWMGYINPSRNYTNYNQKFKDRVTLTTDTSSSTAYMELSSLTSEDTAVYYCARYYDDHYCTDYWGQGTLVTVSS
B: MQSGTHWRVLGLCLLSVGVWGQDGNEEMGGITQTPYKVSISGTTVILTCPQYPGSEILWQHNDKNIGGDEDDKNIGSDEDHLSLKEFSELEQSGYYVCYPRGSKPEDANFYLYLRARVCENCMEMDVMSVATIVIVDICITGGLLLLVYYWSKNRKAKAKPVTRGAGAGGRQRGQNKERPPPVPNPDYEPIRKGQRDLYSGLNQRRI 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] (00:00:04)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:04)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:04)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:04)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:07)
[INFO] FoldX: Starting FoldX energy minimization (00:00:08)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:10:32)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/cba8d3d6db2b3f9/tmp/folded.pdb (00:10:32)
[INFO] Main: Simulation completed successfully. (00:18:47)
|
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 | -1.3833 | |
| 2 | I | A | 0.0000 | |
| 3 | V | A | 0.6123 | |
| 4 | L | A | 0.0000 | |
| 5 | T | A | -0.1013 | |
| 6 | Q | A | 0.0000 | |
| 7 | S | A | -0.2119 | |
| 8 | P | A | 0.1750 | |
| 9 | A | A | 0.2854 | |
| 10 | I | A | 1.0193 | |
| 11 | L | A | 0.3313 | |
| 12 | S | A | -0.6629 | |
| 13 | L | A | -1.0241 | |
| 14 | S | A | -1.7122 | |
| 15 | P | A | -1.8984 | |
| 16 | G | A | -1.7371 | |
| 17 | E | A | -2.2961 | |
| 18 | K | A | -2.4916 | |
| 19 | V | A | 0.0000 | |
| 20 | T | A | -0.5000 | |
| 21 | L | A | 0.0000 | |
| 22 | T | A | -0.5541 | |
| 23 | C | A | 0.0000 | |
| 24 | S | A | -0.4902 | |
| 25 | A | A | 0.0000 | |
| 26 | Y | A | 0.9456 | |
| 27 | S | A | 0.1585 | |
| 28 | S | A | -0.3030 | |
| 29 | V | A | 0.0000 | |
| 30 | S | A | -0.7391 | |
| 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 | -1.4377 | |
| 39 | P | A | -0.8474 | |
| 40 | G | A | -0.8457 | |
| 41 | T | A | -0.9950 | |
| 42 | A | A | -0.8936 | |
| 43 | P | A | 0.0000 | |
| 44 | K | A | -1.4449 | |
| 45 | L | A | 0.0000 | |
| 46 | L | A | 0.0000 | |
| 47 | I | A | 0.0000 | |
| 48 | Y | A | -0.3993 | |
| 49 | E | A | -0.7709 | |
| 50 | T | A | -0.6517 | |
| 51 | S | A | -0.9040 | |
| 52 | K | A | -1.2671 | |
| 53 | L | A | -0.1560 | |
| 54 | A | A | -0.4447 | |
| 55 | S | A | -0.4206 | |
| 56 | G | A | -0.3926 | |
| 57 | V | A | -0.1828 | |
| 58 | P | A | -0.1642 | |
| 59 | A | A | -0.1213 | |
| 60 | R | A | -0.7980 | |
| 61 | F | A | 0.0000 | |
| 62 | S | A | -0.4918 | |
| 63 | G | A | -0.5709 | |
| 64 | S | A | -0.9851 | |
| 65 | G | A | -1.1886 | |
| 66 | S | A | -1.0854 | |
| 67 | G | A | -0.8554 | |
| 68 | T | A | -0.9439 | |
| 69 | D | A | -1.9735 | |
| 70 | F | A | 0.0000 | |
| 71 | S | A | -0.7122 | |
| 72 | L | A | 0.0000 | |
| 73 | T | A | -0.6137 | |
| 74 | I | A | 0.0000 | |
| 75 | S | A | -1.6080 | |
| 76 | G | A | -1.7687 | |
| 77 | L | A | 0.0000 | |
| 78 | Q | A | -2.0520 | |
| 79 | A | A | -2.1323 | |
| 80 | E | A | -2.5703 | |
| 81 | D | A | 0.0000 | |
| 82 | A | A | -1.7572 | |
| 83 | A | A | 0.0000 | |
| 84 | T | A | -0.7261 | |
| 85 | Y | A | 0.0000 | |
| 86 | Y | A | 0.0000 | |
| 87 | C | A | 0.0000 | |
| 88 | Q | A | 0.0000 | |
| 89 | Q | A | 0.0000 | |
| 90 | W | A | 0.0000 | |
| 91 | S | A | 0.0000 | |
| 92 | Y | A | 0.6103 | |
| 93 | N | A | -0.5565 | |
| 94 | P | A | -0.8119 | |
| 95 | F | A | 0.0000 | |
| 96 | T | A | 0.0000 | |
| 97 | F | A | -0.0554 | |
| 98 | G | A | 0.0000 | |
| 99 | Q | A | -1.4497 | |
| 100 | G | A | 0.0000 | |
| 101 | T | A | 0.0000 | |
| 102 | K | A | -0.9377 | |
| 103 | L | A | 0.0000 | |
| 104 | E | A | -1.8481 | |
| 105 | I | A | 0.0000 | |
| 106 | K | A | -2.4772 | |
| 107 | G | A | -1.7289 | |
| 108 | G | A | -2.0317 | |
| 109 | G | A | -1.4941 | |
| 110 | G | A | -1.4098 | |
| 111 | S | A | -1.3200 | |
| 112 | G | A | -1.4755 | |
| 113 | G | A | -1.5789 | |
| 114 | G | A | -1.2064 | |
| 115 | G | A | -1.1838 | |
| 116 | S | A | -1.0578 | |
| 117 | G | A | -1.3144 | |
| 118 | G | A | -1.3636 | |
| 119 | G | A | -1.3123 | |
| 120 | G | A | -1.3316 | |
| 121 | S | A | -1.3070 | |
| 122 | Q | A | -1.7808 | |
| 123 | V | A | -1.0798 | |
| 124 | Q | A | -1.3441 | |
| 125 | L | A | 0.0000 | |
| 126 | V | A | 0.4708 | |
| 127 | Q | A | 0.0000 | |
| 128 | S | A | -0.4668 | |
| 129 | G | A | -0.4131 | |
| 130 | A | A | 0.2118 | |
| 131 | E | A | -0.0982 | |
| 132 | L | A | 0.7534 | |
| 133 | K | A | -0.9214 | |
| 134 | R | A | -2.0732 | |
| 135 | P | A | -1.7053 | |
| 136 | G | A | -1.2109 | |
| 137 | A | A | -1.0344 | |
| 138 | S | A | -1.2449 | |
| 139 | V | A | 0.0000 | |
| 140 | K | A | -2.1126 | |
| 141 | V | A | 0.0000 | |
| 142 | S | A | -0.6216 | |
| 143 | C | A | 0.0000 | |
| 144 | K | A | -1.0983 | |
| 145 | T | A | 0.0000 | |
| 146 | S | A | -0.8910 | |
| 147 | G | A | -1.0729 | |
| 148 | Y | A | -0.6328 | |
| 149 | T | A | -0.5748 | |
| 150 | F | A | 0.0000 | |
| 151 | T | A | -1.4784 | |
| 152 | R | A | -2.3154 | |
| 153 | F | A | -0.5970 | |
| 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 | -0.4748 | |
| 161 | A | A | -0.8989 | |
| 162 | P | A | -0.9291 | |
| 163 | G | A | -1.2112 | |
| 164 | Q | A | -1.8457 | |
| 165 | G | A | -1.3288 | |
| 166 | L | A | 0.0000 | |
| 167 | E | A | -0.6915 | |
| 168 | W | A | 0.0000 | |
| 169 | M | A | 0.0000 | |
| 170 | G | A | 0.0000 | |
| 171 | Y | A | 0.0000 | |
| 172 | I | A | 0.0000 | |
| 173 | N | A | 0.0000 | |
| 174 | P | A | 0.0000 | |
| 175 | S | A | -1.5386 | |
| 176 | R | A | -1.6378 | |
| 177 | N | A | -1.4194 | |
| 178 | Y | A | -1.0140 | |
| 179 | T | A | -0.3895 | |
| 180 | N | A | -0.6882 | |
| 181 | Y | A | -1.4269 | |
| 182 | N | A | -2.0036 | |
| 183 | Q | A | -3.0003 | |
| 184 | K | A | -3.1011 | |
| 185 | F | A | 0.0000 | |
| 186 | K | A | -3.5870 | |
| 187 | D | A | -3.3050 | |
| 188 | R | A | -2.3542 | |
| 189 | V | A | 0.0000 | |
| 190 | T | A | -1.1808 | |
| 191 | L | A | 0.0000 | |
| 192 | T | A | -0.4766 | |
| 193 | T | A | -0.7557 | |
| 194 | D | A | -1.0899 | |
| 195 | T | A | -0.5806 | |
| 196 | S | A | -0.5349 | |
| 197 | S | A | -0.7476 | |
| 198 | S | A | -0.7680 | |
| 199 | T | A | 0.0000 | |
| 200 | A | A | 0.0000 | |
| 201 | Y | A | -0.7163 | |
| 202 | M | A | 0.0000 | |
| 203 | E | A | -1.6529 | |
| 204 | L | A | 0.0000 | |
| 205 | S | A | -1.1825 | |
| 206 | S | A | -0.9995 | |
| 207 | L | A | 0.0000 | |
| 208 | T | A | -1.3741 | |
| 209 | S | A | -1.5597 | |
| 210 | E | A | -1.9923 | |
| 211 | D | A | 0.0000 | |
| 212 | T | A | -0.4544 | |
| 213 | A | A | 0.0000 | |
| 214 | V | A | 0.5082 | |
| 215 | Y | A | 0.0000 | |
| 216 | Y | A | 0.0000 | |
| 217 | C | A | 0.0000 | |
| 218 | A | A | 0.0000 | |
| 219 | R | A | 0.0000 | |
| 220 | Y | A | 0.0000 | |
| 221 | Y | A | -0.6053 | |
| 222 | D | A | -1.3183 | |
| 223 | D | A | -2.0119 | |
| 224 | H | A | -1.3291 | |
| 225 | Y | A | -0.6657 | |
| 226 | C | A | 0.0000 | |
| 227 | T | A | 0.0000 | |
| 228 | D | A | -0.3087 | |
| 229 | Y | A | -0.2342 | |
| 230 | W | A | -0.2992 | |
| 231 | G | A | 0.0000 | |
| 232 | Q | A | -0.8886 | |
| 233 | G | A | -0.1889 | |
| 234 | T | A | 0.0000 | |
| 235 | L | A | 0.8559 | |
| 236 | V | A | 0.0000 | |
| 237 | T | A | -0.0285 | |
| 238 | V | A | 0.0000 | |
| 239 | S | A | -0.9459 | |
| 240 | S | A | -1.0414 | |
| 1 | M | B | 0.3656 | |
| 2 | Q | B | -0.9334 | |
| 3 | S | B | -0.8930 | |
| 4 | G | B | -0.9396 | |
| 5 | T | B | -0.8954 | |
| 6 | H | B | -0.9179 | |
| 7 | W | B | 0.4393 | |
| 8 | R | B | -0.3494 | |
| 9 | V | B | 1.8982 | |
| 10 | L | B | 2.3437 | |
| 11 | G | B | 1.7218 | |
| 12 | L | B | 2.9847 | |
| 13 | C | B | 2.7392 | |
| 14 | L | B | 3.2163 | |
| 15 | L | B | 3.0822 | |
| 16 | S | B | 2.0732 | |
| 17 | V | B | 2.7916 | |
| 18 | G | B | 1.7531 | |
| 19 | V | B | 2.3380 | |
| 20 | W | B | 1.3621 | |
| 21 | G | B | -0.4378 | |
| 22 | Q | B | -1.9262 | |
| 23 | D | B | -3.2200 | |
| 24 | G | B | -3.3031 | |
| 25 | N | B | -3.5935 | |
| 26 | E | B | -3.5074 | |
| 27 | E | B | -2.7002 | |
| 28 | M | B | -0.7280 | |
| 29 | G | B | -0.5978 | |
| 30 | G | B | 0.1861 | |
| 31 | I | B | 1.4302 | |
| 32 | T | B | 0.2366 | |
| 33 | Q | B | -0.2961 | |
| 34 | T | B | -0.4093 | |
| 35 | P | B | -0.5706 | |
| 36 | Y | B | -0.3969 | |
| 37 | K | B | -1.3449 | |
| 38 | V | B | 0.1014 | |
| 39 | S | B | 0.1333 | |
| 40 | I | B | 0.3697 | |
| 41 | S | B | -0.5863 | |
| 42 | G | B | -1.5114 | |
| 43 | T | B | -1.9466 | |
| 44 | T | B | -1.3565 | |
| 45 | V | B | 0.0000 | |
| 46 | I | B | -0.0355 | |
| 47 | L | B | 0.0000 | |
| 48 | T | B | -1.2630 | |
| 49 | C | B | 0.0000 | |
| 50 | P | B | -0.7522 | |
| 51 | Q | B | -0.4781 | |
| 52 | Y | B | -0.0739 | |
| 53 | P | B | -0.7421 | |
| 54 | G | B | -1.0020 | |
| 55 | S | B | -0.6130 | |
| 56 | E | B | 0.0000 | |
| 57 | I | B | 0.0000 | |
| 58 | L | B | -0.6833 | |
| 59 | W | B | 0.0000 | |
| 60 | Q | B | -1.7876 | |
| 61 | H | B | -1.5037 | |
| 62 | N | B | -2.1523 | |
| 63 | D | B | -3.4530 | |
| 64 | K | B | -3.3907 | |
| 65 | N | B | -2.9110 | |
| 66 | I | B | -1.9621 | |
| 67 | G | B | -2.2383 | |
| 68 | G | B | -2.8955 | |
| 69 | D | B | -4.4154 | |
| 70 | E | B | -4.6679 | |
| 71 | D | B | -4.3717 | |
| 72 | D | B | -3.9343 | |
| 73 | K | B | -3.7341 | |
| 74 | N | B | -2.9202 | |
| 75 | I | B | -2.3394 | |
| 76 | G | B | -2.3563 | |
| 77 | S | B | -2.1334 | |
| 78 | D | B | -3.1769 | |
| 79 | E | B | -3.2712 | |
| 80 | D | B | -2.3979 | |
| 81 | H | B | -2.0838 | |
| 82 | L | B | 0.0000 | |
| 83 | S | B | -0.9946 | |
| 84 | L | B | 0.0000 | |
| 85 | K | B | -2.8910 | |
| 86 | E | B | -2.8926 | |
| 87 | F | B | 0.0000 | |
| 88 | S | B | -1.4603 | |
| 89 | E | B | -1.2583 | |
| 90 | L | B | 0.0244 | |
| 91 | E | B | -1.2354 | |
| 92 | Q | B | -1.1784 | |
| 93 | S | B | -0.8811 | |
| 94 | G | B | 0.0000 | |
| 95 | Y | B | 0.7371 | |
| 96 | Y | B | 0.0000 | |
| 97 | V | B | 0.0000 | |
| 98 | C | B | 0.0000 | |
| 99 | Y | B | 0.0000 | |
| 100 | P | B | 0.0000 | |
| 101 | R | B | 0.0000 | |
| 102 | G | B | 0.0000 | |
| 103 | S | B | -0.5928 | |
| 104 | K | B | -1.7264 | |
| 105 | P | B | 0.0000 | |
| 106 | E | B | -3.0576 | |
| 107 | D | B | -3.0190 | |
| 108 | A | B | -1.7983 | |
| 109 | N | B | -1.5851 | |
| 110 | F | B | 0.1214 | |
| 111 | Y | B | 1.2590 | |
| 112 | L | B | 1.3676 | |
| 113 | Y | B | 1.5636 | |
| 114 | L | B | 0.0000 | |
| 115 | R | B | -1.6417 | |
| 116 | A | B | 0.0000 | |
| 117 | R | B | -1.8364 | |
| 118 | V | B | -1.6067 | |
| 119 | C | B | -1.4376 | |
| 120 | E | B | -2.3045 | |
| 121 | N | B | -1.8014 | |
| 122 | C | B | -0.6707 | |
| 123 | M | B | -0.2417 | |
| 124 | E | B | -1.1628 | |
| 125 | M | B | 0.2387 | |
| 126 | D | B | -0.5344 | |
| 127 | V | B | 1.6911 | |
| 128 | M | B | 1.9297 | |
| 129 | S | B | 1.4810 | |
| 130 | V | B | 2.4570 | |
| 131 | A | B | 2.4916 | |
| 132 | T | B | 2.7272 | |
| 133 | I | B | 3.7219 | |
| 134 | V | B | 3.9367 | |
| 135 | I | B | 4.5226 | |
| 136 | V | B | 4.0486 | |
| 137 | D | B | 2.2258 | |
| 138 | I | B | 3.8625 | |
| 139 | C | B | 3.6398 | |
| 140 | I | B | 3.5089 | |
| 141 | T | B | 2.4745 | |
| 142 | G | B | 2.2582 | |
| 143 | G | B | 2.5022 | |
| 144 | L | B | 3.8664 | |
| 145 | L | B | 3.5841 | |
| 146 | L | B | 3.4938 | |
| 147 | L | B | 3.6135 | |
| 148 | V | B | 3.9089 | |
| 149 | Y | B | 3.1375 | |
| 150 | Y | B | 2.4821 | |
| 151 | W | B | 1.3846 | |
| 152 | S | B | -0.3669 | |
| 153 | K | B | -1.7814 | |
| 154 | N | B | -2.6556 | |
| 155 | R | B | -3.7313 | |
| 156 | K | B | -3.9587 | |
| 157 | A | B | -3.0696 | |
| 158 | K | B | -3.3963 | |
| 159 | A | B | -2.1758 | |
| 160 | K | B | -1.9944 | |
| 161 | P | B | -0.6780 | |
| 162 | V | B | 0.5788 | |
| 163 | T | B | -0.5292 | |
| 164 | R | B | -1.7059 | |
| 165 | G | B | -1.2326 | |
| 166 | A | B | -0.9226 | |
| 167 | G | B | -1.0077 | |
| 168 | A | B | -0.7872 | |
| 169 | G | B | -1.4679 | |
| 170 | G | B | -2.1762 | |
| 171 | R | B | -3.2688 | |
| 172 | Q | B | -3.4236 | |
| 173 | R | B | -3.5760 | |
| 174 | G | B | -3.0187 | |
| 175 | Q | B | -3.2973 | |
| 176 | N | B | -3.7392 | |
| 177 | K | B | -4.0947 | |
| 178 | E | B | -4.1197 | |
| 179 | R | B | -3.5452 | |
| 180 | P | B | -1.7637 | |
| 181 | P | B | -0.7505 | |
| 182 | P | B | -0.0602 | |
| 183 | V | B | 1.0561 | |
| 184 | P | B | -0.3948 | |
| 185 | N | B | -1.3346 | |
| 186 | P | B | -1.4812 | |
| 187 | D | B | -2.2499 | |
| 188 | Y | B | -0.5273 | |
| 189 | E | B | -1.6273 | |
| 190 | P | B | -0.7244 | |
| 191 | I | B | 0.2726 | |
| 192 | R | B | -2.2943 | |
| 193 | K | B | -2.8523 | |
| 194 | G | B | -2.7291 | |
| 195 | Q | B | -3.2599 | |
| 196 | R | B | -3.0505 | |
| 197 | D | B | -1.9003 | |
| 198 | L | B | 0.5605 | |
| 199 | Y | B | 1.4019 | |
| 200 | S | B | 0.4460 | |
| 201 | G | B | 0.2010 | |
| 202 | L | B | 0.2803 | |
| 203 | N | B | -1.9956 | |
| 204 | Q | B | -2.5651 | |
| 205 | R | B | -2.7827 | |
| 206 | R | B | -2.2809 | |
| 207 | I | B | 0.4117 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.3703 | 6.8637 | View | CSV | PDB |
| 4.5 | -0.4374 | 6.7228 | View | CSV | PDB |
| 5.0 | -0.5178 | 6.5957 | View | CSV | PDB |
| 5.5 | -0.597 | 6.4617 | View | CSV | PDB |
| 6.0 | -0.6601 | 6.3254 | View | CSV | PDB |
| 6.5 | -0.696 | 6.1885 | View | CSV | PDB |
| 7.0 | -0.7046 | 6.052 | View | CSV | PDB |
| 7.5 | -0.6952 | 5.917 | View | CSV | PDB |
| 8.0 | -0.6758 | 5.7872 | View | CSV | PDB |
| 8.5 | -0.6484 | 5.6712 | View | CSV | PDB |
| 9.0 | -0.6116 | 5.5837 | 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