| Chain sequence(s) |
A: DIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG
B: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGSSHWYFDVWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP E: DIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG F: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGSSHWYFDVWGQGTLVTVSSASTKGPSVFPLAPGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP input PDB |
| Selected Chain(s) | A,B,E,F |
| 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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:45)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d253705a57aa1b3/tmp/folded.pdb (00:08:45)
[INFO] Main: Simulation completed successfully. (00:14:53)
|
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 | -2.0652 | |
| 2 | I | A | 0.0000 | |
| 3 | Q | A | -2.0107 | |
| 4 | M | A | 0.0000 | |
| 5 | T | A | -0.8763 | |
| 6 | Q | A | 0.0000 | |
| 7 | S | A | -0.4804 | |
| 8 | P | A | -0.5915 | |
| 9 | S | A | -0.9298 | |
| 10 | S | A | -0.9782 | |
| 11 | L | A | -0.6911 | |
| 12 | S | A | -1.0519 | |
| 13 | A | A | -1.3300 | |
| 14 | S | A | -1.6006 | |
| 15 | V | A | 0.0000 | |
| 16 | G | A | -1.4671 | |
| 17 | D | A | -2.3140 | |
| 18 | R | A | -2.4887 | |
| 19 | V | A | 0.0000 | |
| 20 | T | A | -0.6447 | |
| 21 | I | A | 0.0000 | |
| 22 | T | A | -0.6040 | |
| 23 | C | A | 0.0000 | |
| 24 | S | A | -1.4637 | |
| 25 | A | A | 0.0000 | |
| 26 | S | A | -2.0100 | |
| 27 | Q | A | -2.8534 | |
| 28 | D | A | -2.7988 | |
| 29 | I | A | 0.0000 | |
| 30 | S | A | -1.1475 | |
| 31 | N | A | -0.6885 | |
| 32 | Y | A | 0.1239 | |
| 33 | L | A | 0.0000 | |
| 34 | N | A | 0.0000 | |
| 35 | W | A | 0.0000 | |
| 36 | Y | A | 0.0000 | |
| 37 | Q | A | 0.0000 | |
| 38 | Q | A | -1.3546 | |
| 39 | K | A | -1.7370 | |
| 40 | P | A | -1.5320 | |
| 41 | G | A | -1.6119 | |
| 42 | K | A | -2.5742 | |
| 43 | A | A | -1.6558 | |
| 44 | P | A | 0.0000 | |
| 45 | K | A | -1.9362 | |
| 46 | V | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | I | A | 0.0000 | |
| 49 | Y | A | 0.3882 | |
| 50 | F | A | 0.6325 | |
| 51 | T | A | 0.0000 | |
| 52 | S | A | -0.0787 | |
| 53 | S | A | 0.1163 | |
| 54 | L | A | 0.2491 | |
| 55 | H | A | -0.4191 | |
| 56 | S | A | -0.3889 | |
| 57 | G | A | -0.5205 | |
| 58 | V | A | -0.3715 | |
| 59 | P | A | -0.3511 | |
| 60 | S | A | -0.3872 | |
| 61 | R | A | -0.6534 | |
| 62 | F | A | 0.0000 | |
| 63 | S | A | -0.2893 | |
| 64 | G | A | -0.1940 | |
| 65 | S | A | -0.7074 | |
| 66 | G | A | -1.1035 | |
| 67 | S | A | -1.3184 | |
| 68 | G | A | -1.7876 | |
| 69 | T | A | -2.1092 | |
| 70 | D | A | -2.4626 | |
| 71 | F | A | 0.0000 | |
| 72 | T | A | -0.6635 | |
| 73 | L | A | 0.0000 | |
| 74 | T | A | -0.5716 | |
| 75 | I | A | 0.0000 | |
| 76 | S | A | -1.2122 | |
| 77 | S | A | -1.3113 | |
| 78 | L | A | 0.0000 | |
| 79 | Q | A | -0.8502 | |
| 80 | P | A | 0.0000 | |
| 81 | E | A | -1.3484 | |
| 82 | D | A | 0.0000 | |
| 83 | F | A | -1.0929 | |
| 84 | A | A | 0.0000 | |
| 85 | T | A | -0.9556 | |
| 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 | Y | A | 0.0000 | |
| 92 | S | A | -0.4289 | |
| 93 | T | A | 0.0480 | |
| 94 | V | A | 0.7841 | |
| 95 | P | A | 0.1955 | |
| 96 | W | A | 0.0000 | |
| 97 | T | A | -0.6788 | |
| 98 | F | A | 0.0000 | |
| 99 | G | A | 0.0000 | |
| 100 | Q | A | -1.5968 | |
| 101 | G | A | 0.0000 | |
| 102 | T | A | 0.0000 | |
| 103 | K | A | -1.7932 | |
| 104 | V | A | 0.0000 | |
| 105 | E | A | -1.2618 | |
| 106 | I | A | 0.0000 | |
| 107 | K | A | -1.9262 | |
| 108 | R | A | -1.0112 | |
| 109 | T | A | -0.2863 | |
| 110 | V | A | 0.3071 | |
| 111 | A | A | 0.0148 | |
| 112 | A | A | -0.1152 | |
| 113 | P | A | 0.0000 | |
| 114 | S | A | -0.2119 | |
| 115 | V | A | 0.0000 | |
| 116 | F | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | F | A | 0.0000 | |
| 119 | P | A | -0.7481 | |
| 120 | P | A | -0.8328 | |
| 121 | S | A | -1.6276 | |
| 122 | D | A | -2.9466 | |
| 123 | E | A | -3.0045 | |
| 124 | Q | A | 0.0000 | |
| 125 | L | A | -2.2053 | |
| 126 | K | A | -2.7784 | |
| 127 | S | A | -1.7501 | |
| 128 | G | A | -1.1910 | |
| 129 | T | A | -0.9595 | |
| 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 | -0.9208 | |
| 139 | F | A | 0.0000 | |
| 140 | Y | A | 0.0000 | |
| 141 | P | A | -1.5800 | |
| 142 | R | A | -2.5072 | |
| 143 | E | A | -2.9056 | |
| 144 | A | A | -2.0118 | |
| 145 | K | A | -2.0628 | |
| 146 | V | A | -1.2063 | |
| 147 | Q | A | -0.7421 | |
| 148 | W | A | 0.0000 | |
| 149 | K | A | -0.7771 | |
| 150 | V | A | 0.0000 | |
| 151 | D | A | -1.9728 | |
| 152 | N | A | -1.5973 | |
| 153 | A | A | -0.4522 | |
| 154 | L | A | 0.2182 | |
| 155 | Q | A | -0.3440 | |
| 156 | S | A | -0.5353 | |
| 157 | G | A | -0.9367 | |
| 158 | N | A | -0.9082 | |
| 159 | S | A | -1.1866 | |
| 160 | Q | A | -1.4256 | |
| 161 | E | A | -1.9705 | |
| 162 | S | A | -0.8704 | |
| 163 | V | A | -0.7737 | |
| 164 | T | A | -1.1548 | |
| 165 | E | A | -2.1834 | |
| 166 | Q | A | 0.0000 | |
| 167 | D | A | -1.8224 | |
| 168 | S | A | -1.6329 | |
| 169 | K | A | -1.7588 | |
| 170 | D | A | -1.4734 | |
| 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 | -0.7400 | |
| 179 | L | A | 0.0000 | |
| 180 | T | A | -0.4353 | |
| 181 | L | A | -0.6975 | |
| 182 | S | A | -1.2120 | |
| 183 | K | A | -2.0380 | |
| 184 | A | A | -1.8801 | |
| 185 | D | A | -2.6289 | |
| 186 | Y | A | 0.0000 | |
| 187 | E | A | -3.7188 | |
| 188 | K | A | -3.7782 | |
| 189 | H | A | -3.1953 | |
| 190 | K | A | -3.3748 | |
| 191 | V | A | -1.7166 | |
| 192 | Y | A | 0.0000 | |
| 193 | A | A | 0.0000 | |
| 194 | C | A | 0.0000 | |
| 195 | E | A | -0.6888 | |
| 196 | V | A | 0.0000 | |
| 197 | T | A | -1.1143 | |
| 198 | H | A | 0.0000 | |
| 199 | Q | A | -1.6230 | |
| 200 | G | A | -0.3510 | |
| 201 | L | A | -0.1901 | |
| 202 | S | A | -0.6846 | |
| 203 | S | A | -0.5249 | |
| 204 | P | A | -0.4358 | |
| 205 | V | A | -0.0060 | |
| 206 | T | A | -0.3065 | |
| 207 | K | A | -0.4849 | |
| 208 | S | A | -0.6176 | |
| 209 | F | A | 0.0000 | |
| 210 | N | A | -2.3055 | |
| 211 | R | A | -2.5818 | |
| 212 | G | A | -1.5866 | |
| 1 | E | B | -2.0199 | |
| 2 | V | B | -1.1756 | |
| 3 | Q | B | -1.1203 | |
| 4 | L | B | 0.0000 | |
| 5 | V | B | 0.8972 | |
| 6 | E | B | 0.0000 | |
| 7 | S | B | -0.4810 | |
| 8 | G | B | -0.9717 | |
| 9 | G | B | -0.5706 | |
| 10 | G | B | -0.3054 | |
| 11 | L | B | -0.1454 | |
| 12 | V | B | 0.0000 | |
| 13 | Q | B | -1.7321 | |
| 14 | P | B | -1.8793 | |
| 15 | G | B | -1.5360 | |
| 16 | G | B | -1.2303 | |
| 17 | S | B | -1.3675 | |
| 18 | L | B | -1.2520 | |
| 19 | R | B | -2.1933 | |
| 20 | L | B | 0.0000 | |
| 21 | S | B | -0.4164 | |
| 22 | C | B | 0.0000 | |
| 23 | A | B | -0.0522 | |
| 24 | A | B | 0.0000 | |
| 25 | S | B | -0.9210 | |
| 26 | G | B | -1.1665 | |
| 27 | Y | B | -0.7675 | |
| 28 | T | B | -0.5580 | |
| 29 | F | B | 0.0000 | |
| 30 | T | B | -0.3261 | |
| 31 | N | B | -1.2025 | |
| 32 | Y | B | 0.0000 | |
| 33 | G | B | -0.4725 | |
| 34 | M | B | 0.0000 | |
| 35 | N | B | 0.0000 | |
| 36 | W | B | 0.0000 | |
| 37 | V | B | 0.0000 | |
| 38 | R | B | -0.6313 | |
| 39 | Q | B | -0.9269 | |
| 40 | A | B | -1.2374 | |
| 41 | P | B | -0.9885 | |
| 42 | G | B | -1.4880 | |
| 43 | K | B | -2.3677 | |
| 44 | G | B | -1.6249 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -1.3008 | |
| 47 | W | B | 0.0000 | |
| 48 | V | B | 0.0000 | |
| 49 | G | B | 0.0000 | |
| 50 | W | B | -0.1986 | |
| 51 | I | B | 0.0000 | |
| 52 | N | B | -0.8624 | |
| 53 | T | B | 0.0000 | |
| 54 | Y | B | 0.5640 | |
| 55 | T | B | -0.2368 | |
| 56 | G | B | -0.8639 | |
| 57 | E | B | -1.9105 | |
| 58 | P | B | -1.2825 | |
| 59 | T | B | -0.5059 | |
| 60 | Y | B | -0.6784 | |
| 61 | A | B | 0.0000 | |
| 62 | A | B | -1.3168 | |
| 63 | D | B | -2.5097 | |
| 64 | F | B | 0.0000 | |
| 65 | K | B | -2.8821 | |
| 66 | R | B | -3.1078 | |
| 67 | R | B | -2.1420 | |
| 68 | F | B | 0.0000 | |
| 69 | T | B | -1.1410 | |
| 70 | F | B | 0.0000 | |
| 71 | S | B | -0.6646 | |
| 72 | L | B | -0.2684 | |
| 73 | D | B | -1.1048 | |
| 74 | T | B | -0.7738 | |
| 75 | S | B | -1.2232 | |
| 76 | K | B | -2.0029 | |
| 77 | S | B | -1.1334 | |
| 78 | T | B | 0.0000 | |
| 79 | A | B | 0.0000 | |
| 80 | Y | B | 0.0000 | |
| 81 | L | B | 0.0000 | |
| 82 | Q | B | -1.3245 | |
| 83 | M | B | 0.0000 | |
| 84 | N | B | -1.7631 | |
| 85 | S | B | -1.5484 | |
| 86 | L | B | 0.0000 | |
| 87 | R | B | -2.5474 | |
| 88 | A | B | -1.8348 | |
| 89 | E | B | -2.2904 | |
| 90 | D | B | 0.0000 | |
| 91 | T | B | -0.7939 | |
| 92 | A | B | 0.0000 | |
| 93 | V | B | 0.1200 | |
| 94 | Y | B | 0.0000 | |
| 95 | Y | B | 0.0000 | |
| 96 | C | B | 0.0000 | |
| 97 | A | B | 0.0000 | |
| 98 | K | B | 0.0000 | |
| 99 | Y | B | 0.0000 | |
| 100 | P | B | 0.0000 | |
| 101 | H | B | -0.4246 | |
| 102 | Y | B | 0.9502 | |
| 103 | Y | B | 0.5916 | |
| 104 | G | B | 0.1781 | |
| 105 | S | B | -0.0917 | |
| 106 | S | B | 0.1507 | |
| 107 | H | B | 0.2619 | |
| 108 | W | B | 0.5103 | |
| 109 | Y | B | 0.0000 | |
| 110 | F | B | 0.0000 | |
| 111 | D | B | -0.7999 | |
| 112 | V | B | -0.5950 | |
| 113 | W | B | -0.5513 | |
| 114 | G | B | 0.0000 | |
| 115 | Q | B | -1.3143 | |
| 116 | G | B | -0.6365 | |
| 117 | T | B | -0.0998 | |
| 118 | L | B | 0.1645 | |
| 119 | V | B | 0.0000 | |
| 120 | T | B | -0.5046 | |
| 121 | V | B | 0.0000 | |
| 122 | S | B | -0.8595 | |
| 123 | S | B | -0.7887 | |
| 124 | A | B | -0.4833 | |
| 125 | S | B | -0.6136 | |
| 126 | T | B | -0.6690 | |
| 127 | K | B | -1.1787 | |
| 128 | G | B | -1.4188 | |
| 129 | P | B | 0.0000 | |
| 130 | S | B | -0.4823 | |
| 131 | V | B | 0.0000 | |
| 132 | F | B | 0.0000 | |
| 133 | P | B | -1.1995 | |
| 134 | L | B | 0.0000 | |
| 135 | A | B | -0.9051 | |
| 136 | P | B | 0.0000 | |
| 137 | S | B | -0.6376 | |
| 138 | S | B | -0.5078 | |
| 139 | K | B | -0.6452 | |
| 140 | S | B | 0.0000 | |
| 141 | T | B | -0.3703 | |
| 142 | S | B | -0.7410 | |
| 143 | G | B | -1.2232 | |
| 144 | G | B | -0.9291 | |
| 145 | T | B | -0.7007 | |
| 146 | A | B | 0.0000 | |
| 147 | A | B | 0.0000 | |
| 148 | L | B | 0.0000 | |
| 149 | G | B | 0.0000 | |
| 150 | C | B | 0.0000 | |
| 151 | L | B | 0.0000 | |
| 152 | V | B | 0.0000 | |
| 153 | K | B | 0.0000 | |
| 154 | D | B | -0.3836 | |
| 155 | Y | B | 0.0000 | |
| 156 | F | B | 0.0000 | |
| 157 | P | B | 0.0000 | |
| 158 | E | B | -0.3465 | |
| 159 | P | B | -0.5839 | |
| 160 | V | B | -0.5492 | |
| 161 | T | B | -0.4518 | |
| 162 | V | B | -0.3516 | |
| 163 | S | B | -0.4163 | |
| 164 | W | B | 0.0000 | |
| 165 | N | B | -0.8363 | |
| 166 | S | B | -0.7297 | |
| 167 | G | B | -0.6272 | |
| 168 | A | B | -0.2782 | |
| 169 | L | B | -0.0012 | |
| 170 | T | B | -0.1721 | |
| 171 | S | B | -0.2034 | |
| 172 | G | B | -0.1214 | |
| 173 | V | B | 0.2107 | |
| 174 | H | B | -0.3534 | |
| 175 | T | B | -0.1738 | |
| 176 | F | B | 0.0000 | |
| 177 | P | B | -0.4475 | |
| 178 | A | B | 0.1796 | |
| 179 | V | B | 0.4136 | |
| 180 | L | B | 1.1211 | |
| 181 | Q | B | 0.1889 | |
| 182 | S | B | -0.1876 | |
| 183 | S | B | -0.2120 | |
| 184 | G | B | 0.0454 | |
| 185 | L | B | 0.1280 | |
| 186 | Y | B | 0.4596 | |
| 187 | S | B | 0.0000 | |
| 188 | L | B | 0.0000 | |
| 189 | S | B | 0.0000 | |
| 190 | S | B | 0.0000 | |
| 191 | V | B | 0.0000 | |
| 192 | V | B | 0.0000 | |
| 193 | T | B | -0.0738 | |
| 194 | V | B | 0.0000 | |
| 195 | P | B | -0.5969 | |
| 196 | S | B | -0.3196 | |
| 197 | S | B | -0.3799 | |
| 198 | S | B | -0.6376 | |
| 199 | L | B | -0.9083 | |
| 200 | G | B | -1.1361 | |
| 201 | T | B | -0.8711 | |
| 202 | Q | B | -1.6005 | |
| 203 | T | B | -1.2908 | |
| 204 | Y | B | 0.0000 | |
| 205 | I | B | -1.2318 | |
| 206 | C | B | 0.0000 | |
| 207 | N | B | -1.4798 | |
| 208 | V | B | 0.0000 | |
| 209 | N | B | -1.8240 | |
| 210 | H | B | 0.0000 | |
| 211 | K | B | -2.6850 | |
| 212 | P | B | -1.5544 | |
| 213 | S | B | -1.8356 | |
| 214 | N | B | -2.4754 | |
| 215 | T | B | -2.0457 | |
| 216 | K | B | -2.6900 | |
| 217 | V | B | -1.7648 | |
| 218 | D | B | -2.5568 | |
| 219 | K | B | -2.1800 | |
| 220 | K | B | -2.4566 | |
| 221 | V | B | 0.0000 | |
| 222 | E | B | -2.5147 | |
| 223 | P | B | -1.2069 | |
| 1 | D | E | -2.0090 | |
| 2 | I | E | 0.0000 | |
| 3 | Q | E | -1.9933 | |
| 4 | M | E | 0.0000 | |
| 5 | T | E | -0.8511 | |
| 6 | Q | E | 0.0000 | |
| 7 | S | E | -0.5060 | |
| 8 | P | E | -0.4880 | |
| 9 | S | E | -0.7264 | |
| 10 | S | E | -0.6636 | |
| 11 | L | E | -0.4245 | |
| 12 | S | E | -0.5843 | |
| 13 | A | E | -0.7702 | |
| 14 | S | E | -0.7696 | |
| 15 | V | E | -0.1233 | |
| 16 | G | E | -0.8385 | |
| 17 | D | E | -1.7756 | |
| 18 | R | E | -2.2903 | |
| 19 | V | E | 0.0000 | |
| 20 | T | E | -0.6130 | |
| 21 | I | E | 0.0000 | |
| 22 | T | E | -0.5520 | |
| 23 | C | E | 0.0000 | |
| 24 | S | E | -1.4128 | |
| 25 | A | E | 0.0000 | |
| 26 | S | E | -1.9287 | |
| 27 | Q | E | -2.5851 | |
| 28 | D | E | -2.7295 | |
| 29 | I | E | 0.0000 | |
| 30 | S | E | -0.9393 | |
| 31 | N | E | -0.7707 | |
| 32 | Y | E | 0.0923 | |
| 33 | L | E | 0.0000 | |
| 34 | N | E | 0.0000 | |
| 35 | W | E | 0.0000 | |
| 36 | Y | E | 0.0000 | |
| 37 | Q | E | 0.0000 | |
| 38 | Q | E | -1.2474 | |
| 39 | K | E | -1.7389 | |
| 40 | P | E | -1.4613 | |
| 41 | G | E | -1.6148 | |
| 42 | K | E | -2.5235 | |
| 43 | A | E | -1.5852 | |
| 44 | P | E | 0.0000 | |
| 45 | K | E | -1.5450 | |
| 46 | V | E | 0.0000 | |
| 47 | L | E | 0.0000 | |
| 48 | I | E | 0.0000 | |
| 49 | Y | E | 0.4945 | |
| 50 | F | E | 0.7204 | |
| 51 | T | E | 0.0000 | |
| 52 | S | E | -0.0628 | |
| 53 | S | E | 0.1904 | |
| 54 | L | E | 0.3404 | |
| 55 | H | E | -0.2915 | |
| 56 | S | E | -0.3741 | |
| 57 | G | E | -0.4992 | |
| 58 | V | E | -0.3220 | |
| 59 | P | E | -0.3382 | |
| 60 | S | E | -0.4099 | |
| 61 | R | E | -0.6932 | |
| 62 | F | E | 0.0000 | |
| 63 | S | E | -0.3022 | |
| 64 | G | E | -0.1792 | |
| 65 | S | E | -0.7031 | |
| 66 | G | E | -1.0424 | |
| 67 | S | E | -1.3544 | |
| 68 | G | E | -1.8242 | |
| 69 | T | E | -2.0921 | |
| 70 | D | E | -2.4374 | |
| 71 | F | E | 0.0000 | |
| 72 | T | E | -0.6527 | |
| 73 | L | E | 0.0000 | |
| 74 | T | E | -0.6175 | |
| 75 | I | E | 0.0000 | |
| 76 | S | E | -1.3454 | |
| 77 | S | E | -1.1461 | |
| 78 | L | E | 0.0000 | |
| 79 | Q | E | -0.9591 | |
| 80 | P | E | -1.5993 | |
| 81 | E | E | -1.8945 | |
| 82 | D | E | 0.0000 | |
| 83 | F | E | 0.0000 | |
| 84 | A | E | 0.0000 | |
| 85 | T | E | -0.7655 | |
| 86 | Y | E | 0.0000 | |
| 87 | Y | E | 0.0000 | |
| 88 | C | E | 0.0000 | |
| 89 | Q | E | 0.0000 | |
| 90 | Q | E | 0.0000 | |
| 91 | Y | E | 0.0000 | |
| 92 | S | E | -0.2182 | |
| 93 | T | E | 0.2149 | |
| 94 | V | E | 0.8257 | |
| 95 | P | E | 0.2020 | |
| 96 | W | E | 0.0000 | |
| 97 | T | E | -0.7091 | |
| 98 | F | E | 0.0000 | |
| 99 | G | E | 0.0000 | |
| 100 | Q | E | -1.4962 | |
| 101 | G | E | 0.0000 | |
| 102 | T | E | 0.0000 | |
| 103 | K | E | -1.2554 | |
| 104 | V | E | 0.0000 | |
| 105 | E | E | 0.0000 | |
| 106 | I | E | 0.0000 | |
| 107 | K | E | -1.0805 | |
| 108 | R | E | -0.8882 | |
| 109 | T | E | -0.0157 | |
| 110 | V | E | 0.7444 | |
| 111 | A | E | 0.1882 | |
| 112 | A | E | 0.0604 | |
| 113 | P | E | 0.0000 | |
| 114 | S | E | -0.2218 | |
| 115 | V | E | 0.0000 | |
| 116 | F | E | 0.0901 | |
| 117 | I | E | 0.0975 | |
| 118 | F | E | 0.0000 | |
| 119 | P | E | -0.5984 | |
| 120 | P | E | -0.8345 | |
| 121 | S | E | -1.6522 | |
| 122 | D | E | -3.0090 | |
| 123 | E | E | -2.9634 | |
| 124 | Q | E | 0.0000 | |
| 125 | L | E | -2.1356 | |
| 126 | K | E | -2.8729 | |
| 127 | S | E | -1.7713 | |
| 128 | G | E | -1.4442 | |
| 129 | T | E | -1.2583 | |
| 130 | A | E | 0.0000 | |
| 131 | S | E | 0.0000 | |
| 132 | V | E | 0.0000 | |
| 133 | V | E | 0.0000 | |
| 134 | C | E | 0.0000 | |
| 135 | L | E | 0.0000 | |
| 136 | L | E | 0.0000 | |
| 137 | N | E | 0.0000 | |
| 138 | N | E | -1.0477 | |
| 139 | F | E | 0.0000 | |
| 140 | Y | E | 0.0000 | |
| 141 | P | E | 0.0000 | |
| 142 | R | E | -2.1829 | |
| 143 | E | E | -2.3191 | |
| 144 | A | E | -1.6952 | |
| 145 | K | E | -1.9097 | |
| 146 | V | E | -0.8492 | |
| 147 | Q | E | -0.8311 | |
| 148 | W | E | 0.0000 | |
| 149 | K | E | -1.0254 | |
| 150 | V | E | 0.0000 | |
| 151 | D | E | -2.1061 | |
| 152 | N | E | -1.8419 | |
| 153 | A | E | -1.1778 | |
| 154 | L | E | -1.0589 | |
| 155 | Q | E | -0.8159 | |
| 156 | S | E | 0.0000 | |
| 157 | G | E | 0.0000 | |
| 158 | N | E | -0.6002 | |
| 159 | S | E | 0.0000 | |
| 160 | Q | E | -0.5191 | |
| 161 | E | E | -1.0036 | |
| 162 | S | E | -0.5710 | |
| 163 | V | E | -0.5469 | |
| 164 | T | E | -1.1202 | |
| 165 | E | E | -2.1690 | |
| 166 | Q | E | 0.0000 | |
| 167 | D | E | -2.2302 | |
| 168 | S | E | -2.3436 | |
| 169 | K | E | -2.7639 | |
| 170 | D | E | -2.2868 | |
| 171 | S | E | 0.0000 | |
| 172 | T | E | 0.0000 | |
| 173 | Y | E | 0.0000 | |
| 174 | S | E | 0.0000 | |
| 175 | L | E | 0.0000 | |
| 176 | S | E | 0.0000 | |
| 177 | S | E | 0.0000 | |
| 178 | T | E | -0.3675 | |
| 179 | L | E | 0.0000 | |
| 180 | T | E | -0.3173 | |
| 181 | L | E | -0.7578 | |
| 182 | S | E | -1.1768 | |
| 183 | K | E | -2.2118 | |
| 184 | A | E | -1.9979 | |
| 185 | D | E | -2.6705 | |
| 186 | Y | E | 0.0000 | |
| 187 | E | E | -3.7462 | |
| 188 | K | E | -3.6464 | |
| 189 | H | E | -2.9531 | |
| 190 | K | E | -3.2036 | |
| 191 | V | E | -1.6339 | |
| 192 | Y | E | 0.0000 | |
| 193 | A | E | 0.0000 | |
| 194 | C | E | 0.0000 | |
| 195 | E | E | -0.8303 | |
| 196 | V | E | 0.0000 | |
| 197 | T | E | -0.8837 | |
| 198 | H | E | 0.0000 | |
| 199 | Q | E | -0.8060 | |
| 200 | G | E | 0.0346 | |
| 201 | L | E | 0.0558 | |
| 202 | S | E | -0.3054 | |
| 203 | S | E | -0.3324 | |
| 204 | P | E | -0.4675 | |
| 205 | V | E | -0.0969 | |
| 206 | T | E | -0.5285 | |
| 207 | K | E | -0.7759 | |
| 208 | S | E | -0.7397 | |
| 209 | F | E | -0.9414 | |
| 210 | N | E | -2.0580 | |
| 211 | R | E | -2.3350 | |
| 212 | G | E | -1.4515 | |
| 1 | E | F | -2.0312 | |
| 2 | V | F | -1.2081 | |
| 3 | Q | F | -0.9886 | |
| 4 | L | F | 0.0000 | |
| 5 | V | F | 1.1733 | |
| 6 | E | F | 0.0000 | |
| 7 | S | F | -0.3654 | |
| 8 | G | F | -0.9197 | |
| 9 | G | F | -0.3777 | |
| 10 | G | F | -0.3879 | |
| 11 | L | F | 0.0603 | |
| 12 | V | F | -0.5407 | |
| 13 | Q | F | -1.5177 | |
| 14 | P | F | -1.6354 | |
| 15 | G | F | -1.4854 | |
| 16 | G | F | -1.2087 | |
| 17 | S | F | -1.5539 | |
| 18 | L | F | -1.1517 | |
| 19 | R | F | -2.1924 | |
| 20 | L | F | 0.0000 | |
| 21 | S | F | -0.3819 | |
| 22 | C | F | 0.0000 | |
| 23 | A | F | 0.0151 | |
| 24 | A | F | 0.0000 | |
| 25 | S | F | -0.8464 | |
| 26 | G | F | -1.1611 | |
| 27 | Y | F | -0.7811 | |
| 28 | T | F | -0.5629 | |
| 29 | F | F | 0.0000 | |
| 30 | T | F | -0.2870 | |
| 31 | N | F | -1.1815 | |
| 32 | Y | F | 0.0000 | |
| 33 | G | F | 0.0000 | |
| 34 | M | F | 0.0000 | |
| 35 | N | F | 0.0000 | |
| 36 | W | F | 0.0000 | |
| 37 | V | F | 0.0000 | |
| 38 | R | F | -0.5845 | |
| 39 | Q | F | -0.7706 | |
| 40 | A | F | -1.0512 | |
| 41 | P | F | -0.8090 | |
| 42 | G | F | -1.1797 | |
| 43 | K | F | -1.7939 | |
| 44 | G | F | -1.3570 | |
| 45 | L | F | 0.0000 | |
| 46 | E | F | -1.3224 | |
| 47 | W | F | 0.0000 | |
| 48 | V | F | 0.0000 | |
| 49 | G | F | 0.0000 | |
| 50 | W | F | -0.1357 | |
| 51 | I | F | 0.0000 | |
| 52 | N | F | -0.8509 | |
| 53 | T | F | 0.0000 | |
| 54 | Y | F | 0.5720 | |
| 55 | T | F | -0.2119 | |
| 56 | G | F | -0.8357 | |
| 57 | E | F | -1.8590 | |
| 58 | P | F | -1.2800 | |
| 59 | T | F | -0.5147 | |
| 60 | Y | F | -0.7102 | |
| 61 | A | F | 0.0000 | |
| 62 | A | F | -1.3799 | |
| 63 | D | F | -2.8432 | |
| 64 | F | F | 0.0000 | |
| 65 | K | F | -3.2395 | |
| 66 | R | F | -3.5220 | |
| 67 | R | F | -2.7065 | |
| 68 | F | F | 0.0000 | |
| 69 | T | F | -1.3756 | |
| 70 | F | F | 0.0000 | |
| 71 | S | F | -0.4576 | |
| 72 | L | F | -0.3994 | |
| 73 | D | F | -1.0793 | |
| 74 | T | F | -0.7879 | |
| 75 | S | F | -1.2150 | |
| 76 | K | F | -2.0027 | |
| 77 | S | F | -1.1390 | |
| 78 | T | F | 0.0000 | |
| 79 | A | F | 0.0000 | |
| 80 | Y | F | 0.0000 | |
| 81 | L | F | 0.0000 | |
| 82 | Q | F | -1.6268 | |
| 83 | M | F | 0.0000 | |
| 84 | N | F | -2.3696 | |
| 85 | S | F | -1.7375 | |
| 86 | L | F | 0.0000 | |
| 87 | R | F | -2.2058 | |
| 88 | A | F | -1.6187 | |
| 89 | E | F | -2.1666 | |
| 90 | D | F | 0.0000 | |
| 91 | T | F | -0.6783 | |
| 92 | A | F | 0.0000 | |
| 93 | V | F | 0.2153 | |
| 94 | Y | F | 0.0000 | |
| 95 | Y | F | 0.0000 | |
| 96 | C | F | 0.0000 | |
| 97 | A | F | 0.0000 | |
| 98 | K | F | 0.0000 | |
| 99 | Y | F | 0.1112 | |
| 100 | P | F | 0.0000 | |
| 101 | H | F | -0.3698 | |
| 102 | Y | F | 1.0219 | |
| 103 | Y | F | 0.7530 | |
| 104 | G | F | 0.2552 | |
| 105 | S | F | -0.0260 | |
| 106 | S | F | 0.2945 | |
| 107 | H | F | 0.4584 | |
| 108 | W | F | 0.7909 | |
| 109 | Y | F | 0.0000 | |
| 110 | F | F | 0.0000 | |
| 111 | D | F | -0.4857 | |
| 112 | V | F | -0.4349 | |
| 113 | W | F | 0.0000 | |
| 114 | G | F | 0.0000 | |
| 115 | Q | F | -1.2486 | |
| 116 | G | F | -0.5485 | |
| 117 | T | F | 0.0048 | |
| 118 | L | F | 0.2409 | |
| 119 | V | F | 0.0000 | |
| 120 | T | F | -0.3952 | |
| 121 | V | F | 0.0000 | |
| 122 | S | F | -0.8769 | |
| 123 | S | F | -0.6537 | |
| 124 | A | F | -0.4520 | |
| 125 | S | F | -0.5667 | |
| 126 | T | F | -0.6145 | |
| 127 | K | F | -1.2555 | |
| 128 | G | F | -1.4105 | |
| 129 | P | F | 0.0000 | |
| 130 | S | F | -0.4139 | |
| 131 | V | F | 0.0000 | |
| 132 | F | F | 0.0000 | |
| 133 | P | F | -1.2269 | |
| 134 | L | F | 0.0000 | |
| 135 | A | F | -0.7970 | |
| 136 | P | F | -0.4703 | |
| 144 | G | F | -0.6546 | |
| 145 | T | F | -0.4923 | |
| 146 | A | F | -0.2564 | |
| 147 | A | F | 0.0000 | |
| 148 | L | F | 0.0000 | |
| 149 | G | F | 0.0000 | |
| 150 | C | F | 0.0000 | |
| 151 | L | F | 0.0000 | |
| 152 | V | F | 0.0000 | |
| 153 | K | F | 0.0000 | |
| 154 | D | F | -0.3028 | |
| 155 | Y | F | 0.0000 | |
| 156 | F | F | 0.0000 | |
| 157 | P | F | 0.0000 | |
| 158 | E | F | -0.6822 | |
| 159 | P | F | -0.7629 | |
| 160 | V | F | -0.4733 | |
| 161 | T | F | -0.5499 | |
| 162 | V | F | -0.1479 | |
| 163 | S | F | -0.3997 | |
| 164 | W | F | 0.0000 | |
| 165 | N | F | -0.7586 | |
| 166 | S | F | -0.6681 | |
| 167 | G | F | -0.5807 | |
| 168 | A | F | -0.2554 | |
| 169 | L | F | -0.0206 | |
| 170 | T | F | -0.1824 | |
| 171 | S | F | -0.1899 | |
| 172 | G | F | -0.2454 | |
| 173 | V | F | 0.1846 | |
| 174 | H | F | -0.3319 | |
| 175 | T | F | -0.1879 | |
| 176 | F | F | 0.0000 | |
| 177 | P | F | -0.2189 | |
| 178 | A | F | 0.3920 | |
| 179 | V | F | 0.8478 | |
| 180 | L | F | 1.5564 | |
| 181 | Q | F | 0.5796 | |
| 182 | S | F | 0.1264 | |
| 183 | S | F | -0.1543 | |
| 184 | G | F | 0.1485 | |
| 185 | L | F | 0.2618 | |
| 186 | Y | F | 0.5956 | |
| 187 | S | F | 0.0000 | |
| 188 | L | F | 0.0000 | |
| 189 | S | F | 0.0000 | |
| 190 | S | F | 0.0000 | |
| 191 | V | F | 0.0000 | |
| 192 | V | F | 0.0000 | |
| 193 | T | F | -0.1437 | |
| 194 | V | F | 0.0000 | |
| 195 | P | F | -0.4559 | |
| 196 | S | F | -0.5391 | |
| 197 | S | F | -0.5720 | |
| 198 | S | F | -0.5991 | |
| 199 | L | F | -0.7411 | |
| 200 | G | F | -1.0364 | |
| 201 | T | F | -0.7529 | |
| 202 | Q | F | -1.2721 | |
| 203 | T | F | -1.2126 | |
| 204 | Y | F | 0.0000 | |
| 205 | I | F | -1.2367 | |
| 206 | C | F | 0.0000 | |
| 207 | N | F | -1.4376 | |
| 208 | V | F | 0.0000 | |
| 209 | N | F | -1.9049 | |
| 210 | H | F | 0.0000 | |
| 211 | K | F | -2.7738 | |
| 212 | P | F | -1.6204 | |
| 213 | S | F | -1.8433 | |
| 214 | N | F | -2.5604 | |
| 215 | T | F | -2.0702 | |
| 216 | K | F | -2.6849 | |
| 217 | V | F | -1.4976 | |
| 218 | D | F | -2.4709 | |
| 219 | K | F | -1.9602 | |
| 220 | K | F | -2.6164 | |
| 221 | V | F | 0.0000 | |
| 222 | E | F | -2.5375 | |
| 223 | P | F | -1.3839 |
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 | -0.671 | 1.8388 | View | CSV | PDB |
| 4.5 | -0.7132 | 1.8251 | View | CSV | PDB |
| 5.0 | -0.7624 | 1.8138 | View | CSV | PDB |
| 5.5 | -0.8087 | 1.8022 | View | CSV | PDB |
| 6.0 | -0.8412 | 1.7904 | View | CSV | PDB |
| 6.5 | -0.8523 | 1.7787 | View | CSV | PDB |
| 7.0 | -0.8426 | 1.767 | View | CSV | PDB |
| 7.5 | -0.8197 | 1.7557 | View | CSV | PDB |
| 8.0 | -0.7896 | 1.745 | View | CSV | PDB |
| 8.5 | -0.7537 | 1.7363 | View | CSV | PDB |
| 9.0 | -0.7112 | 1.7305 | 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