| Chain sequence(s) |
A: EIAVLLRDPTVEEIWIDKSATLVCEVLSTVSAGVVVSWMVNGKVRNEGVQMEPTKMSGNQTYLTISRLTSSVEEWQSGVEYTCSAKQDQSSTPVVKRTRKARGQPREPQVYTLPPSREEMTKNQVSLSCAVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLVSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGHHHHHH
B: ELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLWCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK 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] (00:00:01)
[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] Analysis: Starting Aggrescan4D on folded.pdb (00:05:30)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/89df1cec964feca/tmp/folded.pdb (00:05:30)
[INFO] Main: Simulation completed successfully. (00:09:01)
|
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 | -1.7351 | |
| 2 | I | A | 0.0000 | |
| 3 | A | A | -0.0787 | |
| 4 | V | A | 0.0000 | |
| 5 | L | A | 0.5361 | |
| 6 | L | A | -0.6723 | |
| 7 | R | A | -1.5583 | |
| 8 | D | A | -1.7887 | |
| 9 | P | A | 0.0000 | |
| 10 | T | A | -1.0497 | |
| 11 | V | A | -1.1298 | |
| 12 | E | A | -1.5873 | |
| 13 | E | A | -1.3219 | |
| 14 | I | A | 0.0000 | |
| 15 | W | A | -0.4322 | |
| 16 | I | A | 0.1895 | |
| 17 | D | A | -1.9493 | |
| 18 | K | A | -2.3455 | |
| 19 | S | A | -1.5820 | |
| 20 | A | A | 0.0000 | |
| 21 | T | A | -0.9475 | |
| 22 | L | A | 0.0000 | |
| 23 | V | A | 0.0000 | |
| 24 | C | A | 0.0000 | |
| 25 | E | A | -0.3578 | |
| 26 | V | A | 0.0000 | |
| 27 | L | A | 0.1606 | |
| 28 | S | A | 0.0000 | |
| 29 | T | A | -0.5223 | |
| 30 | V | A | -0.2311 | |
| 31 | S | A | -0.0246 | |
| 32 | A | A | -0.0240 | |
| 33 | G | A | -0.6111 | |
| 34 | V | A | 0.2927 | |
| 35 | V | A | 1.2461 | |
| 36 | V | A | 0.8941 | |
| 37 | S | A | 0.5634 | |
| 38 | W | A | 0.0000 | |
| 39 | M | A | -0.6848 | |
| 40 | V | A | 0.0000 | |
| 41 | N | A | -1.8319 | |
| 42 | G | A | -1.4553 | |
| 43 | K | A | -1.6039 | |
| 44 | V | A | 0.0641 | |
| 45 | R | A | -1.1776 | |
| 46 | N | A | -2.1443 | |
| 47 | E | A | -2.5079 | |
| 48 | G | A | -1.8076 | |
| 49 | V | A | -1.4055 | |
| 50 | Q | A | -1.6262 | |
| 51 | M | A | -0.2484 | |
| 52 | E | A | -1.0075 | |
| 53 | P | A | -0.7085 | |
| 54 | T | A | -0.3669 | |
| 55 | K | A | -0.8520 | |
| 56 | M | A | -0.1863 | |
| 57 | S | A | -0.6810 | |
| 58 | G | A | -1.3248 | |
| 59 | N | A | -1.9455 | |
| 60 | Q | A | -1.6878 | |
| 61 | T | A | -0.9528 | |
| 62 | Y | A | 0.0105 | |
| 63 | L | A | 0.0292 | |
| 64 | T | A | 0.0000 | |
| 65 | I | A | 0.0000 | |
| 66 | S | A | 0.0000 | |
| 67 | R | A | -1.2411 | |
| 68 | L | A | 0.0000 | |
| 69 | T | A | -0.7391 | |
| 70 | S | A | 0.0000 | |
| 71 | S | A | -1.1731 | |
| 72 | V | A | -1.6168 | |
| 73 | E | A | -2.3162 | |
| 74 | E | A | -1.4769 | |
| 75 | W | A | 0.0000 | |
| 76 | Q | A | -1.4255 | |
| 77 | S | A | -1.2237 | |
| 78 | G | A | -1.5451 | |
| 79 | V | A | -1.2236 | |
| 80 | E | A | -1.9508 | |
| 81 | Y | A | 0.0000 | |
| 82 | T | A | 0.0000 | |
| 83 | C | A | 0.0000 | |
| 84 | S | A | 0.0000 | |
| 85 | A | A | 0.0000 | |
| 86 | K | A | -0.8283 | |
| 87 | Q | A | -1.5319 | |
| 88 | D | A | -2.3876 | |
| 89 | Q | A | -2.4802 | |
| 90 | S | A | -1.7768 | |
| 91 | S | A | -1.0451 | |
| 92 | T | A | -0.5512 | |
| 93 | P | A | -0.1485 | |
| 94 | V | A | 0.0996 | |
| 95 | V | A | 0.1152 | |
| 96 | K | A | -1.1515 | |
| 97 | R | A | -2.4463 | |
| 98 | T | A | -2.1044 | |
| 99 | R | A | -2.3957 | |
| 100 | K | A | -1.7381 | |
| 101 | A | A | -1.7403 | |
| 102 | R | A | -2.5241 | |
| 103 | G | A | -2.0193 | |
| 104 | Q | A | -2.1626 | |
| 105 | P | A | -1.8205 | |
| 106 | R | A | -2.0328 | |
| 107 | E | A | -2.3882 | |
| 108 | P | A | 0.0000 | |
| 109 | Q | A | -1.1526 | |
| 110 | V | A | 0.0000 | |
| 111 | Y | A | 0.0000 | |
| 112 | T | A | -0.7190 | |
| 113 | L | A | 0.0000 | |
| 114 | P | A | -0.3322 | |
| 115 | P | A | 0.0000 | |
| 116 | S | A | 0.0000 | |
| 117 | R | A | -2.6857 | |
| 118 | E | A | -2.8489 | |
| 119 | E | A | 0.0000 | |
| 120 | M | A | -1.8850 | |
| 121 | T | A | -1.5908 | |
| 122 | K | A | -2.1296 | |
| 123 | N | A | -2.4483 | |
| 124 | Q | A | -2.2720 | |
| 125 | V | A | 0.0000 | |
| 126 | S | A | 0.0000 | |
| 127 | L | A | 0.0000 | |
| 128 | S | A | 0.0000 | |
| 129 | C | A | 0.0000 | |
| 130 | A | A | 0.0000 | |
| 131 | V | A | 0.0000 | |
| 132 | K | A | -0.4665 | |
| 133 | G | A | -0.9221 | |
| 134 | F | A | 0.0000 | |
| 135 | Y | A | -1.0439 | |
| 136 | P | A | 0.0000 | |
| 137 | S | A | -0.2229 | |
| 138 | D | A | -1.1001 | |
| 139 | I | A | 0.0000 | |
| 140 | A | A | -0.4054 | |
| 141 | V | A | 0.0000 | |
| 142 | E | A | -1.3582 | |
| 143 | W | A | 0.0000 | |
| 144 | E | A | -1.7945 | |
| 145 | S | A | 0.0000 | |
| 146 | N | A | -1.8828 | |
| 147 | G | A | -1.7631 | |
| 148 | Q | A | -2.2493 | |
| 149 | P | A | -1.9338 | |
| 150 | E | A | 0.0000 | |
| 151 | N | A | -2.0921 | |
| 152 | N | A | -1.5144 | |
| 153 | Y | A | -1.0244 | |
| 154 | K | A | -0.9906 | |
| 155 | T | A | -0.3934 | |
| 156 | T | A | 0.0000 | |
| 157 | P | A | -0.1029 | |
| 158 | P | A | 0.1546 | |
| 159 | V | A | 0.6657 | |
| 160 | L | A | 1.0799 | |
| 161 | D | A | -0.3385 | |
| 162 | S | A | -1.0441 | |
| 163 | D | A | -1.7996 | |
| 164 | G | A | -0.6995 | |
| 165 | S | A | 0.0000 | |
| 166 | F | A | 0.2394 | |
| 167 | F | A | 0.0000 | |
| 168 | L | A | 0.0000 | |
| 169 | V | A | 0.0000 | |
| 170 | S | A | 0.0000 | |
| 171 | K | A | 0.0000 | |
| 172 | L | A | 0.0000 | |
| 173 | T | A | -0.8926 | |
| 174 | V | A | 0.0000 | |
| 175 | D | A | -2.4224 | |
| 176 | K | A | -2.5104 | |
| 177 | S | A | -2.2076 | |
| 178 | R | A | -2.0342 | |
| 179 | W | A | 0.0000 | |
| 180 | Q | A | -2.3823 | |
| 181 | Q | A | -2.1693 | |
| 182 | G | A | -1.3214 | |
| 183 | N | A | -0.9631 | |
| 184 | V | A | -0.0241 | |
| 185 | F | A | 0.0000 | |
| 186 | S | A | 0.0000 | |
| 187 | C | A | 0.0000 | |
| 188 | S | A | 0.0000 | |
| 189 | V | A | 0.0000 | |
| 190 | M | A | -0.3475 | |
| 191 | H | A | 0.0000 | |
| 192 | E | A | -1.2651 | |
| 193 | A | A | -1.5388 | |
| 194 | L | A | 0.0000 | |
| 195 | H | A | -1.8214 | |
| 196 | N | A | -1.7738 | |
| 197 | H | A | -1.2762 | |
| 198 | Y | A | -0.3620 | |
| 199 | T | A | -0.6338 | |
| 200 | Q | A | -0.9973 | |
| 201 | K | A | -0.9924 | |
| 202 | S | A | -0.5191 | |
| 203 | L | A | 0.0000 | |
| 204 | S | A | -0.2454 | |
| 205 | L | A | -0.4164 | |
| 206 | S | A | -0.6276 | |
| 207 | P | A | -1.1917 | |
| 208 | G | A | -1.7087 | |
| 209 | K | A | -2.6852 | |
| 210 | G | A | -2.4603 | |
| 211 | H | A | -2.7158 | |
| 212 | H | A | -2.8882 | |
| 213 | H | A | -2.8431 | |
| 214 | H | A | -2.7766 | |
| 215 | H | A | -2.4455 | |
| 216 | H | A | -1.9568 | |
| 1 | E | B | -1.0724 | |
| 2 | L | B | 0.3108 | |
| 3 | L | B | 0.8430 | |
| 4 | G | B | 0.1157 | |
| 5 | G | B | -0.2734 | |
| 6 | P | B | 0.0000 | |
| 7 | S | B | -0.0708 | |
| 8 | V | B | 0.0000 | |
| 9 | F | B | 1.0602 | |
| 10 | L | B | 0.8176 | |
| 11 | F | B | 1.1018 | |
| 12 | P | B | -0.1060 | |
| 13 | P | B | 0.0000 | |
| 14 | K | B | -2.0278 | |
| 15 | P | B | -1.4226 | |
| 16 | K | B | -1.3578 | |
| 17 | D | B | 0.0000 | |
| 18 | T | B | 0.0000 | |
| 19 | L | B | 0.0000 | |
| 20 | M | B | 0.2656 | |
| 21 | I | B | 1.2821 | |
| 22 | S | B | 0.1182 | |
| 23 | R | B | -1.0481 | |
| 24 | T | B | -0.7001 | |
| 25 | P | B | 0.0000 | |
| 26 | E | B | -0.9629 | |
| 27 | V | B | 0.0000 | |
| 28 | T | B | 0.2439 | |
| 29 | C | B | 0.0000 | |
| 30 | V | B | 0.0000 | |
| 31 | V | B | 0.0000 | |
| 32 | V | B | 0.0000 | |
| 33 | D | B | -0.9677 | |
| 34 | V | B | 0.0000 | |
| 35 | S | B | -2.2425 | |
| 36 | H | B | -2.5814 | |
| 37 | E | B | -2.9673 | |
| 38 | D | B | -2.5948 | |
| 39 | P | B | -2.6894 | |
| 40 | E | B | -3.1126 | |
| 41 | V | B | -2.0090 | |
| 42 | K | B | -2.2386 | |
| 43 | F | B | -1.2076 | |
| 44 | N | B | -1.2033 | |
| 45 | W | B | 0.0000 | |
| 46 | Y | B | -0.6179 | |
| 47 | V | B | -0.7972 | |
| 48 | D | B | -2.0182 | |
| 49 | G | B | -0.8316 | |
| 50 | V | B | 0.5987 | |
| 51 | E | B | -0.7144 | |
| 52 | V | B | -0.5545 | |
| 53 | H | B | -1.8908 | |
| 54 | N | B | -2.1822 | |
| 55 | A | B | -1.8929 | |
| 56 | K | B | -2.4512 | |
| 57 | T | B | -1.9686 | |
| 58 | K | B | -2.4366 | |
| 59 | P | B | -2.4613 | |
| 60 | R | B | -3.6169 | |
| 61 | E | B | -3.7796 | |
| 62 | E | B | -3.3802 | |
| 63 | Q | B | -1.5528 | |
| 64 | Y | B | 0.2762 | |
| 65 | N | B | -0.5141 | |
| 66 | S | B | -0.9297 | |
| 67 | T | B | 0.0000 | |
| 68 | Y | B | 0.0000 | |
| 69 | R | B | -2.5184 | |
| 70 | V | B | 0.0000 | |
| 71 | V | B | -0.9879 | |
| 72 | S | B | 0.0000 | |
| 73 | V | B | 0.0000 | |
| 74 | L | B | 0.0000 | |
| 75 | T | B | -0.6632 | |
| 76 | V | B | 0.0000 | |
| 77 | L | B | 0.4172 | |
| 78 | H | B | 0.0000 | |
| 79 | Q | B | -1.2616 | |
| 80 | D | B | -1.5501 | |
| 81 | W | B | 0.0000 | |
| 82 | L | B | -1.0616 | |
| 83 | N | B | -2.1539 | |
| 84 | G | B | -2.1684 | |
| 85 | K | B | -2.1708 | |
| 86 | E | B | -1.9480 | |
| 87 | Y | B | 0.0000 | |
| 88 | K | B | -1.6677 | |
| 89 | C | B | 0.0000 | |
| 90 | K | B | -1.6698 | |
| 91 | V | B | 0.0000 | |
| 92 | S | B | -1.4820 | |
| 93 | N | B | 0.0000 | |
| 94 | K | B | -2.5330 | |
| 95 | A | B | -1.4154 | |
| 96 | L | B | -0.5851 | |
| 97 | P | B | -0.4650 | |
| 98 | A | B | -0.4327 | |
| 99 | P | B | -0.9804 | |
| 100 | I | B | -0.8117 | |
| 101 | E | B | -2.1845 | |
| 102 | K | B | -1.3860 | |
| 103 | T | B | -1.0421 | |
| 104 | I | B | -0.1944 | |
| 105 | S | B | -1.1112 | |
| 106 | K | B | -1.2743 | |
| 107 | A | B | -1.1782 | |
| 108 | K | B | -2.3647 | |
| 109 | G | B | -1.9683 | |
| 110 | Q | B | -2.0961 | |
| 111 | P | B | -1.7114 | |
| 112 | R | B | -1.9385 | |
| 113 | E | B | -2.5873 | |
| 114 | P | B | 0.0000 | |
| 115 | Q | B | -1.3134 | |
| 116 | V | B | 0.0000 | |
| 117 | Y | B | 0.0000 | |
| 118 | T | B | -0.7839 | |
| 119 | L | B | 0.0000 | |
| 120 | P | B | -0.3624 | |
| 121 | P | B | -0.8228 | |
| 122 | S | B | -1.4487 | |
| 123 | R | B | -2.5661 | |
| 124 | E | B | -2.5799 | |
| 125 | E | B | 0.0000 | |
| 126 | M | B | -1.7767 | |
| 127 | T | B | -1.5364 | |
| 128 | K | B | -2.1280 | |
| 129 | N | B | -2.4067 | |
| 130 | Q | B | -2.1535 | |
| 131 | V | B | 0.0000 | |
| 132 | S | B | 0.0000 | |
| 133 | L | B | 0.0000 | |
| 134 | W | B | 0.0000 | |
| 135 | C | B | 0.0000 | |
| 136 | L | B | 0.0000 | |
| 137 | V | B | 0.0000 | |
| 138 | K | B | -0.5434 | |
| 139 | G | B | -0.9850 | |
| 140 | F | B | 0.0000 | |
| 141 | Y | B | -0.9782 | |
| 142 | P | B | 0.0000 | |
| 143 | S | B | -0.1756 | |
| 144 | D | B | -1.0155 | |
| 145 | I | B | -0.5766 | |
| 146 | A | B | -0.6016 | |
| 147 | V | B | 0.0000 | |
| 148 | E | B | -1.1790 | |
| 149 | W | B | 0.0000 | |
| 150 | E | B | -1.7183 | |
| 151 | S | B | 0.0000 | |
| 152 | N | B | -1.8897 | |
| 153 | G | B | -1.7606 | |
| 154 | Q | B | -2.2703 | |
| 155 | P | B | -1.9384 | |
| 156 | E | B | -1.8374 | |
| 157 | N | B | -2.0933 | |
| 158 | N | B | -1.4502 | |
| 159 | Y | B | -1.0427 | |
| 160 | K | B | -0.8741 | |
| 161 | T | B | -0.3102 | |
| 162 | T | B | 0.0000 | |
| 163 | P | B | -0.1375 | |
| 164 | P | B | 0.0425 | |
| 165 | V | B | 0.0000 | |
| 166 | L | B | 0.5985 | |
| 167 | D | B | -0.6071 | |
| 168 | S | B | -1.1928 | |
| 169 | D | B | -1.8896 | |
| 170 | G | B | -0.8852 | |
| 171 | S | B | 0.0000 | |
| 172 | F | B | 0.1021 | |
| 173 | F | B | 0.0000 | |
| 174 | L | B | 0.0000 | |
| 175 | Y | B | 0.0000 | |
| 176 | S | B | 0.0000 | |
| 177 | K | B | 0.0000 | |
| 178 | L | B | 0.0000 | |
| 179 | T | B | -0.8445 | |
| 180 | V | B | 0.0000 | |
| 181 | D | B | -2.2147 | |
| 182 | K | B | -2.4056 | |
| 183 | S | B | -2.1325 | |
| 184 | R | B | -1.9309 | |
| 185 | W | B | 0.0000 | |
| 186 | Q | B | -2.3074 | |
| 187 | Q | B | -2.1633 | |
| 188 | G | B | -1.2658 | |
| 189 | N | B | -0.9485 | |
| 190 | V | B | 0.0161 | |
| 191 | F | B | 0.0000 | |
| 192 | S | B | 0.0000 | |
| 193 | C | B | 0.0000 | |
| 194 | S | B | 0.0000 | |
| 195 | V | B | 0.0000 | |
| 196 | M | B | 0.0000 | |
| 197 | H | B | 0.0000 | |
| 198 | E | B | -1.0959 | |
| 199 | A | B | -1.5340 | |
| 200 | L | B | 0.0000 | |
| 201 | H | B | -1.8245 | |
| 202 | N | B | -1.4892 | |
| 203 | H | B | -1.0085 | |
| 204 | Y | B | -0.3925 | |
| 205 | T | B | 0.0000 | |
| 206 | Q | B | -0.9192 | |
| 207 | K | B | -1.0356 | |
| 208 | S | B | -0.5305 | |
| 209 | L | B | 0.0000 | |
| 210 | S | B | -0.1628 | |
| 211 | L | B | -0.2310 | |
| 212 | S | B | -0.5439 | |
| 213 | P | B | -1.1868 | |
| 214 | G | B | -1.3911 | |
| 215 | K | B | -2.0292 |
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 | -0.8062 | 3.399 | View | CSV | PDB |
| 4.5 | -0.8661 | 3.3937 | View | CSV | PDB |
| 5.0 | -0.9372 | 3.3945 | View | CSV | PDB |
| 5.5 | -1.0039 | 3.4119 | View | CSV | PDB |
| 6.0 | -1.0497 | 3.4495 | View | CSV | PDB |
| 6.5 | -1.0644 | 3.5053 | View | CSV | PDB |
| 7.0 | -1.0515 | 3.576 | View | CSV | PDB |
| 7.5 | -1.0231 | 3.6562 | View | CSV | PDB |
| 8.0 | -0.9876 | 3.7406 | View | CSV | PDB |
| 8.5 | -0.9471 | 3.8251 | View | CSV | PDB |
| 9.0 | -0.9013 | 3.9058 | 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