| Chain sequence(s) |
A: DIQMTQSPSSLSASVGDRVTITCRASQDVSTAVAWYQQKPGKAPKLLIYSASFLYSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSYTTPPTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR
B: EVQLVESGGGLVQPGGSLRLSCAASGFTISDYWIHWVRQAPGKGLEWVAGITPAGGYTYYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARFVFFLPYAMDYWGQGTLVTVSSASTKGPSVFPLAPSSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC 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. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:03:18)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b8a721556ac934e/tmp/folded.pdb (00:03:18)
[INFO] Main: Simulation completed successfully. (00:04:59)
|
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 | D | A | -2.2965 | |
| 2 | I | A | 0.0000 | |
| 3 | Q | A | -2.3352 | |
| 4 | M | A | 0.0000 | |
| 5 | T | A | -1.3773 | |
| 6 | Q | A | 0.0000 | |
| 7 | S | A | -0.6652 | |
| 8 | P | A | -0.4422 | |
| 9 | S | A | -0.6955 | |
| 10 | S | A | -0.5731 | |
| 11 | L | A | -0.3223 | |
| 12 | S | A | -0.6742 | |
| 13 | A | A | -0.8739 | |
| 14 | S | A | -0.7972 | |
| 15 | V | A | 0.0504 | |
| 16 | G | A | -0.9049 | |
| 17 | D | A | -2.1151 | |
| 18 | R | A | -2.4798 | |
| 19 | V | A | 0.0000 | |
| 20 | T | A | -0.6668 | |
| 21 | I | A | 0.0000 | |
| 22 | T | A | -0.7871 | |
| 23 | C | A | 0.0000 | |
| 24 | R | A | -2.9305 | |
| 25 | A | A | 0.0000 | |
| 26 | S | A | -2.3684 | |
| 27 | Q | A | -2.9869 | |
| 28 | D | A | -2.7317 | |
| 29 | V | A | 0.0000 | |
| 30 | S | A | -0.7840 | |
| 31 | T | A | -0.2280 | |
| 32 | A | A | 0.3761 | |
| 33 | V | A | 0.0000 | |
| 34 | A | A | 0.0000 | |
| 35 | W | A | 0.0000 | |
| 36 | Y | A | 0.0000 | |
| 37 | Q | A | -1.0066 | |
| 38 | Q | A | 0.0000 | |
| 39 | K | A | -1.7888 | |
| 40 | P | A | -1.5211 | |
| 41 | G | A | -1.6532 | |
| 42 | K | A | -2.6843 | |
| 43 | A | A | -1.6911 | |
| 44 | P | A | 0.0000 | |
| 45 | K | A | -1.7157 | |
| 46 | L | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | I | A | 0.0000 | |
| 49 | Y | A | 1.2088 | |
| 50 | S | A | 0.0000 | |
| 51 | A | A | 0.0000 | |
| 52 | S | A | 0.8277 | |
| 53 | F | A | 2.1568 | |
| 54 | L | A | 1.4496 | |
| 55 | Y | A | 0.6234 | |
| 56 | S | A | 0.0467 | |
| 57 | G | A | -0.4695 | |
| 58 | V | A | 0.0000 | |
| 59 | P | A | -0.3651 | |
| 60 | S | A | -0.4273 | |
| 61 | R | A | -0.7615 | |
| 62 | F | A | 0.0000 | |
| 63 | S | A | 0.1451 | |
| 64 | G | A | 0.2408 | |
| 65 | S | A | -0.3212 | |
| 66 | G | A | -0.9790 | |
| 67 | S | A | -1.2666 | |
| 68 | G | A | -1.8795 | |
| 69 | T | A | -2.3156 | |
| 70 | D | A | -2.3077 | |
| 71 | F | A | 0.0000 | |
| 72 | T | A | -0.6937 | |
| 73 | L | A | 0.0000 | |
| 74 | T | A | -0.6300 | |
| 75 | I | A | 0.0000 | |
| 76 | S | A | -1.4868 | |
| 77 | S | A | -1.1906 | |
| 78 | L | A | 0.0000 | |
| 79 | Q | A | -0.6633 | |
| 80 | P | A | -1.2703 | |
| 81 | E | A | -1.8136 | |
| 82 | D | A | 0.0000 | |
| 83 | F | A | -0.7405 | |
| 84 | A | A | 0.0000 | |
| 85 | T | A | -0.7363 | |
| 86 | Y | A | 0.0000 | |
| 87 | Y | A | 0.0000 | |
| 88 | C | A | 0.0000 | |
| 89 | Q | A | 0.0000 | |
| 90 | Q | A | 0.0000 | |
| 91 | S | A | 0.9783 | |
| 92 | Y | A | 1.3272 | |
| 93 | T | A | 0.5579 | |
| 94 | T | A | 0.0134 | |
| 95 | P | A | -0.1573 | |
| 96 | P | A | 0.0000 | |
| 97 | T | A | -0.7438 | |
| 98 | F | A | 0.0000 | |
| 99 | G | A | 0.0000 | |
| 100 | Q | A | -1.4673 | |
| 101 | G | A | 0.0000 | |
| 102 | T | A | 0.0000 | |
| 103 | K | A | -1.1353 | |
| 104 | V | A | 0.0000 | |
| 105 | E | A | 0.0000 | |
| 106 | I | A | 0.0000 | |
| 107 | K | A | -1.1179 | |
| 108 | R | A | -0.6559 | |
| 109 | T | A | 0.0033 | |
| 110 | V | A | 0.5178 | |
| 111 | A | A | 0.0634 | |
| 112 | A | A | -0.1118 | |
| 113 | P | A | 0.0000 | |
| 114 | S | A | -0.2130 | |
| 115 | V | A | 0.0000 | |
| 116 | F | A | -0.0024 | |
| 117 | I | A | 0.0000 | |
| 118 | F | A | 0.0000 | |
| 119 | P | A | -0.7848 | |
| 120 | P | A | -0.9872 | |
| 121 | S | A | 0.0000 | |
| 122 | D | A | -3.2231 | |
| 123 | E | A | -3.2816 | |
| 124 | Q | A | 0.0000 | |
| 125 | L | A | -2.2444 | |
| 126 | K | A | -2.9243 | |
| 127 | S | A | -1.8292 | |
| 128 | G | A | -1.2668 | |
| 129 | T | A | -1.0807 | |
| 130 | A | A | 0.0000 | |
| 131 | S | A | 0.0000 | |
| 132 | V | A | 0.0000 | |
| 133 | V | A | 0.0000 | |
| 134 | C | A | 0.0000 | |
| 135 | L | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | N | A | 0.0000 | |
| 138 | N | A | -0.8437 | |
| 139 | F | A | 0.0000 | |
| 140 | Y | A | 0.0000 | |
| 141 | P | A | -1.4491 | |
| 142 | R | A | -2.3495 | |
| 143 | E | A | -2.9317 | |
| 144 | A | A | -2.2611 | |
| 145 | K | A | -2.3032 | |
| 146 | V | A | -1.3465 | |
| 147 | Q | A | -0.7176 | |
| 148 | W | A | 0.0000 | |
| 149 | K | A | -0.7062 | |
| 150 | V | A | 0.0000 | |
| 151 | D | A | -2.1977 | |
| 152 | N | A | -1.6724 | |
| 153 | A | A | -0.3397 | |
| 154 | L | A | 0.6156 | |
| 155 | Q | A | -0.3985 | |
| 156 | S | A | -0.6744 | |
| 157 | G | A | -1.2758 | |
| 158 | N | A | -1.5694 | |
| 159 | S | A | -1.4493 | |
| 160 | Q | A | -1.4457 | |
| 161 | E | A | -1.7365 | |
| 162 | S | A | -0.9330 | |
| 163 | V | A | -0.9091 | |
| 164 | T | A | -1.0855 | |
| 165 | E | A | -2.0915 | |
| 166 | Q | A | 0.0000 | |
| 167 | D | A | -2.0592 | |
| 168 | S | A | -2.1133 | |
| 169 | K | A | -2.4735 | |
| 170 | D | A | -1.7265 | |
| 171 | S | A | 0.0000 | |
| 172 | T | A | 0.0000 | |
| 173 | Y | A | 0.0000 | |
| 174 | S | A | 0.0000 | |
| 175 | L | A | 0.0000 | |
| 176 | S | A | 0.0000 | |
| 177 | S | A | 0.0000 | |
| 178 | T | A | -0.7304 | |
| 179 | L | A | 0.0000 | |
| 180 | T | A | -0.6414 | |
| 181 | L | A | -0.7180 | |
| 182 | S | A | -1.2005 | |
| 183 | K | A | -2.2019 | |
| 184 | A | A | -2.0753 | |
| 185 | D | A | -2.9370 | |
| 186 | Y | A | 0.0000 | |
| 187 | E | A | -3.6537 | |
| 188 | K | A | -3.6507 | |
| 189 | H | A | -3.5190 | |
| 190 | K | A | -3.6080 | |
| 191 | V | A | -1.9340 | |
| 192 | Y | A | 0.0000 | |
| 193 | A | A | 0.0000 | |
| 194 | C | A | 0.0000 | |
| 195 | E | A | -0.7374 | |
| 196 | V | A | 0.0000 | |
| 197 | T | A | -1.2620 | |
| 198 | H | A | 0.0000 | |
| 199 | Q | A | -1.6976 | |
| 200 | G | A | -0.4927 | |
| 201 | L | A | -0.2921 | |
| 202 | S | A | -0.5011 | |
| 203 | S | A | -0.4291 | |
| 204 | P | A | -0.5784 | |
| 205 | V | A | -0.0411 | |
| 206 | T | A | -0.5180 | |
| 207 | K | A | -0.8144 | |
| 208 | S | A | -0.8793 | |
| 209 | F | A | -1.2870 | |
| 210 | N | A | -2.5711 | |
| 211 | R | A | -3.1560 | |
| 1 | E | B | -1.9409 | |
| 2 | V | B | -0.8928 | |
| 3 | Q | B | -0.7273 | |
| 4 | L | B | 0.0000 | |
| 5 | V | B | 0.7046 | |
| 6 | E | B | 0.0000 | |
| 7 | S | B | -0.4996 | |
| 8 | G | B | -0.9489 | |
| 9 | G | B | -0.4065 | |
| 10 | G | B | -0.2094 | |
| 11 | L | B | 0.0505 | |
| 12 | V | B | -0.5396 | |
| 13 | Q | B | -1.5581 | |
| 14 | P | B | -1.6873 | |
| 15 | G | B | -1.4394 | |
| 16 | G | B | -1.0946 | |
| 17 | S | B | -1.1669 | |
| 18 | L | B | -1.0394 | |
| 19 | R | B | -2.1536 | |
| 20 | L | B | 0.0000 | |
| 21 | S | B | -0.4734 | |
| 22 | C | B | 0.0000 | |
| 23 | A | B | -0.1931 | |
| 24 | A | B | 0.0000 | |
| 25 | S | B | -0.8293 | |
| 26 | G | B | -1.0717 | |
| 27 | F | B | -0.6371 | |
| 28 | T | B | -0.8042 | |
| 29 | I | B | 0.0000 | |
| 30 | S | B | -1.1483 | |
| 31 | D | B | -1.7568 | |
| 32 | Y | B | -0.2612 | |
| 33 | W | B | 0.1065 | |
| 34 | I | B | 0.0000 | |
| 35 | H | B | 0.0000 | |
| 36 | W | B | 0.0000 | |
| 37 | V | B | 0.0000 | |
| 38 | R | B | 0.0000 | |
| 39 | Q | B | -0.7551 | |
| 40 | A | B | -1.1252 | |
| 41 | P | B | -0.9535 | |
| 42 | G | B | -1.4662 | |
| 43 | K | B | -2.3353 | |
| 44 | G | B | -1.5766 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -1.1754 | |
| 47 | W | B | 0.0000 | |
| 48 | V | B | 0.0000 | |
| 49 | A | B | 0.0000 | |
| 50 | G | B | 0.0000 | |
| 51 | I | B | 0.0000 | |
| 52 | T | B | 0.0148 | |
| 53 | P | B | -0.6437 | |
| 54 | A | B | -0.5940 | |
| 55 | G | B | -0.5875 | |
| 56 | G | B | -0.0573 | |
| 57 | Y | B | 1.0334 | |
| 58 | T | B | 0.7213 | |
| 59 | Y | B | 0.4528 | |
| 60 | Y | B | -0.5743 | |
| 61 | A | B | -1.4611 | |
| 62 | D | B | -2.3730 | |
| 63 | S | B | -1.6354 | |
| 64 | V | B | 0.0000 | |
| 65 | K | B | -2.4309 | |
| 66 | G | B | -1.6312 | |
| 67 | R | B | 0.0000 | |
| 68 | F | B | 0.0000 | |
| 69 | T | B | -0.7301 | |
| 70 | I | B | 0.0000 | |
| 71 | S | B | -0.2813 | |
| 72 | A | B | -0.8180 | |
| 73 | D | B | -1.4784 | |
| 74 | T | B | -1.2619 | |
| 75 | S | B | -1.3703 | |
| 76 | K | B | -2.1882 | |
| 77 | N | B | -1.3787 | |
| 78 | T | B | 0.0000 | |
| 79 | A | B | 0.0000 | |
| 80 | Y | B | 0.0000 | |
| 81 | L | B | 0.0000 | |
| 82 | Q | B | -1.2656 | |
| 83 | M | B | 0.0000 | |
| 84 | N | B | -1.3954 | |
| 85 | S | B | -1.2619 | |
| 86 | L | B | 0.0000 | |
| 87 | R | B | -2.2731 | |
| 88 | A | B | -1.7408 | |
| 89 | E | B | -2.2196 | |
| 90 | D | B | 0.0000 | |
| 91 | T | B | -0.6580 | |
| 92 | A | B | 0.0000 | |
| 93 | V | B | 0.3303 | |
| 94 | Y | B | 0.0000 | |
| 95 | Y | B | 0.0000 | |
| 96 | C | B | 0.0000 | |
| 97 | A | B | 0.0000 | |
| 98 | R | B | -0.0768 | |
| 99 | F | B | 0.9819 | |
| 100 | V | B | 0.0000 | |
| 101 | F | B | 3.6533 | |
| 102 | F | B | 3.7857 | |
| 103 | L | B | 3.1222 | |
| 104 | P | B | 2.2951 | |
| 105 | Y | B | 2.5018 | |
| 106 | A | B | 0.0000 | |
| 107 | M | B | 0.0000 | |
| 108 | D | B | -0.1605 | |
| 109 | Y | B | -0.0578 | |
| 110 | W | B | 0.0000 | |
| 111 | G | B | 0.0000 | |
| 112 | Q | B | -1.3924 | |
| 113 | G | B | -0.6699 | |
| 114 | T | B | -0.0001 | |
| 115 | L | B | 0.3641 | |
| 116 | V | B | 0.0000 | |
| 117 | T | B | -0.3610 | |
| 118 | V | B | 0.0000 | |
| 119 | S | B | -0.9294 | |
| 120 | S | B | -0.7076 | |
| 121 | A | B | -0.4377 | |
| 122 | S | B | -0.5504 | |
| 123 | T | B | -0.7416 | |
| 124 | K | B | -1.2663 | |
| 125 | G | B | -1.2952 | |
| 126 | P | B | 0.0000 | |
| 127 | S | B | -0.5134 | |
| 128 | V | B | 0.0000 | |
| 129 | F | B | 0.0000 | |
| 130 | P | B | -1.0076 | |
| 131 | L | B | 0.0000 | |
| 132 | A | B | -0.9994 | |
| 133 | P | B | 0.0000 | |
| 134 | S | B | -0.5926 | |
| 135 | S | B | -0.2196 | |
| 141 | G | B | -0.6323 | |
| 142 | T | B | -0.4774 | |
| 143 | A | B | -0.2482 | |
| 144 | A | B | 0.0000 | |
| 145 | L | B | 0.0000 | |
| 146 | G | B | 0.0000 | |
| 147 | C | B | 0.0000 | |
| 148 | L | B | 0.0000 | |
| 149 | V | B | 0.0000 | |
| 150 | K | B | 0.0000 | |
| 151 | D | B | -0.4190 | |
| 152 | Y | B | 0.0000 | |
| 153 | F | B | 0.0000 | |
| 154 | P | B | 0.0000 | |
| 155 | E | B | -0.7778 | |
| 156 | P | B | -0.7547 | |
| 157 | V | B | -0.4485 | |
| 158 | T | B | -0.5243 | |
| 159 | V | B | -0.1219 | |
| 160 | S | B | -0.3547 | |
| 161 | W | B | 0.0000 | |
| 162 | N | B | -0.7942 | |
| 163 | S | B | -0.6947 | |
| 164 | G | B | -0.5930 | |
| 165 | A | B | -0.2845 | |
| 166 | L | B | -0.0661 | |
| 167 | T | B | -0.2135 | |
| 168 | S | B | -0.1985 | |
| 169 | G | B | -0.2301 | |
| 170 | V | B | 0.1407 | |
| 171 | H | B | -0.3345 | |
| 172 | T | B | -0.1939 | |
| 173 | F | B | 0.0000 | |
| 174 | P | B | -0.3744 | |
| 175 | A | B | 0.1985 | |
| 176 | V | B | 0.5476 | |
| 177 | L | B | 1.2112 | |
| 178 | Q | B | 0.3174 | |
| 179 | S | B | -0.1490 | |
| 180 | S | B | -0.1837 | |
| 181 | G | B | 0.1163 | |
| 182 | L | B | 0.1520 | |
| 183 | Y | B | 0.4057 | |
| 184 | S | B | 0.0000 | |
| 185 | L | B | 0.0000 | |
| 186 | S | B | 0.0000 | |
| 187 | S | B | 0.0000 | |
| 188 | V | B | 0.0000 | |
| 189 | V | B | 0.0000 | |
| 190 | T | B | -0.1330 | |
| 191 | V | B | 0.0000 | |
| 192 | P | B | -0.4740 | |
| 193 | S | B | -0.4802 | |
| 194 | S | B | -0.5516 | |
| 195 | S | B | -0.5630 | |
| 196 | L | B | -0.6373 | |
| 197 | G | B | -0.9531 | |
| 198 | T | B | -0.7448 | |
| 199 | Q | B | -1.2641 | |
| 200 | T | B | -1.1155 | |
| 201 | Y | B | 0.0000 | |
| 202 | I | B | -1.0785 | |
| 203 | C | B | 0.0000 | |
| 204 | N | B | -1.4431 | |
| 205 | V | B | 0.0000 | |
| 206 | N | B | -1.7023 | |
| 207 | H | B | 0.0000 | |
| 208 | K | B | -2.6428 | |
| 209 | P | B | -1.5698 | |
| 210 | S | B | -1.8236 | |
| 211 | N | B | -2.5120 | |
| 212 | T | B | -2.0262 | |
| 213 | K | B | -2.6402 | |
| 214 | V | B | -1.4835 | |
| 215 | D | B | -2.4968 | |
| 216 | K | B | -1.8911 | |
| 217 | K | B | -2.1540 | |
| 218 | V | B | 0.0000 | |
| 219 | E | B | -2.3055 | |
| 220 | P | B | -1.5928 | |
| 221 | K | B | -2.2267 | |
| 222 | S | B | -0.8495 | |
| 223 | C | B | 0.1099 |
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 | -0.5647 | 7.397 | View | CSV | PDB |
| 4.5 | -0.6095 | 7.397 | View | CSV | PDB |
| 5.0 | -0.6605 | 7.397 | View | CSV | PDB |
| 5.5 | -0.7083 | 7.397 | View | CSV | PDB |
| 6.0 | -0.7427 | 7.397 | View | CSV | PDB |
| 6.5 | -0.7559 | 7.397 | View | CSV | PDB |
| 7.0 | -0.748 | 7.397 | View | CSV | PDB |
| 7.5 | -0.7264 | 7.397 | View | CSV | PDB |
| 8.0 | -0.697 | 7.3969 | View | CSV | PDB |
| 8.5 | -0.6613 | 7.3968 | View | CSV | PDB |
| 9.0 | -0.6182 | 7.3964 | 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