| Chain sequence(s) |
A: MNAAVRSAVRVGISEGHKMFAVNDGFEGFYKGQIKEIKWADVGGWTGQGGTLLGTKRTLPGKHVDKIAEQMRMHNINALLIIGGFEAFLSLLELLTARGKYDEFCVPMVMVPATVSNNVPGSDLSIGADTALNAITATCDRIKQSASGTKRRVFIIETMGGYCGYLASVGGLAAGADAAYIYEEPFDIRDLQANVEHLTEKMKTSIQRGLVLRNENCNDNYTTDFIYQLYSEEGRG
C: MNAAVRSAVRVGISEGHKMFAVNDGFEGFYKGQIKEIKWADVGGWTGQGGTLLGTKRTLPGKHVDKIAEQMRMHNINALLIIGGFEAFLSLLELLTARGKYDEFCVPMVMVPATVSNNVPGSDLSIGADTALNAITATCDRIKQSASGTKRRVFIIETMGGYCGYLASVGGLAAGADAAYIYEEPFDIRDLQANVEHLTEKMKTSIQRGLVLRNENCNDNYTTDFIYQLYSEEGRG B: MNAAVRSAVRVGISEGHKMFAVNDGFEGFYKGQIKEIKWADVGGWTGQGGTLLGTKRTLPGKHVDKIAEQMRMHNINALLIIGGFEAFLSLLELLTARGKYDEFCVPMVMVPATVSNNVPGSDLSIGADTALNAITATCDRIKQSASGTKRRVFIIETMGGYCGYLASVGGLAAGADAAYIYEEPFDIRDLQANVEHLTEKMKTSIQRGLVLRNENCNDNYTTDFIYQLYSEEGRG D: MNAAVRSAVRVGISEGHKMFAVNDGFEGFYKGQIKEIKWADVGGWTGQGGTLLGTKRTLPGKHVDKIAEQMRMHNINALLIIGGFEAFLSLLELLTARGKYDEFCVPMVMVPATVSNNVPGSDLSIGADTALNAITATCDRIKQSASGTKRRVFIIETMGGYCGYLASVGGLAAGADAAYIYEEPFDIRDLQANVEHLTEKMKTSIQRGLVLRNENCNDNYTTDFIYQLYSEEGRG input PDB |
| Selected Chain(s) | A,C,B,D |
| 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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:19:57)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5ce2e5b7fc8df92/tmp/folded.pdb (00:19:57)
[INFO] Main: Simulation completed successfully. (00:34:11)
|
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 | M | A | 0.2291 | |
| 2 | N | A | 0.0000 | |
| 3 | A | A | -0.4599 | |
| 4 | A | A | 0.1504 | |
| 5 | V | A | 0.0000 | |
| 6 | R | A | -0.6793 | |
| 7 | S | A | 0.0344 | |
| 8 | A | A | 0.3352 | |
| 9 | V | A | 0.0000 | |
| 10 | R | A | -0.3715 | |
| 11 | V | A | 0.5590 | |
| 12 | G | A | 0.0000 | |
| 13 | I | A | -0.8598 | |
| 14 | S | A | -0.8776 | |
| 15 | E | A | -2.1553 | |
| 16 | G | A | -1.9047 | |
| 17 | H | A | -2.3059 | |
| 18 | K | A | -2.9177 | |
| 19 | M | A | -1.5479 | |
| 20 | F | A | -1.5294 | |
| 21 | A | A | 0.0000 | |
| 22 | V | A | -0.7224 | |
| 23 | N | A | -0.7713 | |
| 24 | D | A | -1.0414 | |
| 25 | G | A | -0.8304 | |
| 26 | F | A | 0.0000 | |
| 27 | E | A | -1.2017 | |
| 28 | G | A | 0.0000 | |
| 29 | F | A | 0.0000 | |
| 30 | Y | A | -1.6188 | |
| 31 | K | A | -2.1365 | |
| 32 | G | A | -1.7809 | |
| 33 | Q | A | -1.9821 | |
| 34 | I | A | -1.6863 | |
| 35 | K | A | -2.7513 | |
| 36 | E | A | -3.1092 | |
| 37 | I | A | 0.0000 | |
| 38 | K | A | -2.2982 | |
| 39 | W | A | -0.1963 | |
| 40 | A | A | -0.7018 | |
| 41 | D | A | -1.4806 | |
| 42 | V | A | 0.0000 | |
| 43 | G | A | -0.8704 | |
| 44 | G | A | -1.0293 | |
| 45 | W | A | -0.8765 | |
| 46 | T | A | -0.9068 | |
| 47 | G | A | -1.2182 | |
| 48 | Q | A | -1.5842 | |
| 49 | G | A | -1.5034 | |
| 50 | G | A | -1.0592 | |
| 51 | T | A | -0.1651 | |
| 52 | L | A | 0.5668 | |
| 53 | L | A | 0.3795 | |
| 54 | G | A | 0.0000 | |
| 55 | T | A | -0.7780 | |
| 56 | K | A | -1.6815 | |
| 57 | R | A | -2.1187 | |
| 58 | T | A | -1.3275 | |
| 59 | L | A | -0.6133 | |
| 60 | P | A | 0.0000 | |
| 61 | G | A | -1.0962 | |
| 62 | K | A | -2.1001 | |
| 63 | H | A | -1.7395 | |
| 64 | V | A | -1.8487 | |
| 65 | D | A | -2.8877 | |
| 66 | K | A | -2.8332 | |
| 67 | I | A | 0.0000 | |
| 68 | A | A | 0.0000 | |
| 69 | E | A | -2.7884 | |
| 70 | Q | A | -2.1606 | |
| 71 | M | A | 0.0000 | |
| 72 | R | A | -2.9569 | |
| 73 | M | A | -0.8096 | |
| 74 | H | A | -1.6342 | |
| 75 | N | A | -2.2490 | |
| 76 | I | A | 0.0000 | |
| 77 | N | A | -1.9917 | |
| 78 | A | A | -0.0694 | |
| 79 | L | A | 0.9351 | |
| 80 | L | A | 1.7457 | |
| 81 | I | A | 1.4715 | |
| 82 | I | A | 1.1578 | |
| 83 | G | A | 0.3828 | |
| 84 | G | A | 0.2894 | |
| 85 | F | A | 0.4547 | |
| 86 | E | A | -0.0245 | |
| 87 | A | A | 0.0000 | |
| 88 | F | A | 1.4441 | |
| 89 | L | A | 1.1660 | |
| 90 | S | A | 0.0000 | |
| 91 | L | A | 1.4398 | |
| 92 | L | A | 1.2123 | |
| 93 | E | A | 0.1656 | |
| 94 | L | A | 0.0000 | |
| 95 | L | A | 1.0764 | |
| 96 | T | A | -0.0894 | |
| 97 | A | A | -1.0361 | |
| 98 | R | A | -1.4858 | |
| 99 | G | A | -1.8025 | |
| 100 | K | A | -2.7344 | |
| 101 | Y | A | -2.4391 | |
| 102 | D | A | -2.5410 | |
| 103 | E | A | -2.4890 | |
| 104 | F | A | 0.0000 | |
| 105 | C | A | -0.1332 | |
| 106 | V | A | -0.1604 | |
| 107 | P | A | 0.3917 | |
| 108 | M | A | 1.3898 | |
| 109 | V | A | 2.4416 | |
| 110 | M | A | 1.8144 | |
| 111 | V | A | 1.4596 | |
| 112 | P | A | 0.6714 | |
| 113 | A | A | 0.9563 | |
| 114 | T | A | 0.5223 | |
| 115 | V | A | 0.5109 | |
| 116 | S | A | 0.3777 | |
| 117 | N | A | -0.3640 | |
| 118 | N | A | -0.7269 | |
| 119 | V | A | 0.0000 | |
| 120 | P | A | -0.6362 | |
| 121 | G | A | -0.9642 | |
| 122 | S | A | -0.9662 | |
| 123 | D | A | -1.5509 | |
| 124 | L | A | 0.0988 | |
| 125 | S | A | 0.0000 | |
| 126 | I | A | 1.1824 | |
| 127 | G | A | 0.1378 | |
| 128 | A | A | 0.0000 | |
| 129 | D | A | -1.5960 | |
| 130 | T | A | -1.1095 | |
| 131 | A | A | 0.0000 | |
| 132 | L | A | -0.8554 | |
| 133 | N | A | -1.6137 | |
| 134 | A | A | -0.9038 | |
| 135 | I | A | -0.6049 | |
| 136 | T | A | -0.8570 | |
| 137 | A | A | -1.4245 | |
| 138 | T | A | -1.4611 | |
| 139 | C | A | 0.0000 | |
| 140 | D | A | -3.1809 | |
| 141 | R | A | -3.3261 | |
| 142 | I | A | -1.9361 | |
| 143 | K | A | -2.5924 | |
| 144 | Q | A | -3.0019 | |
| 145 | S | A | -1.9042 | |
| 146 | A | A | -1.0423 | |
| 147 | S | A | -1.1203 | |
| 148 | G | A | -0.6753 | |
| 149 | T | A | -1.4129 | |
| 150 | K | A | -1.9985 | |
| 151 | R | A | -3.0499 | |
| 152 | R | A | -2.3712 | |
| 153 | V | A | -0.4526 | |
| 154 | F | A | 0.4448 | |
| 155 | I | A | 0.3948 | |
| 156 | I | A | -0.0468 | |
| 157 | E | A | -1.6492 | |
| 158 | T | A | 0.0000 | |
| 159 | M | A | 0.1712 | |
| 160 | G | A | 0.0000 | |
| 161 | G | A | 0.1909 | |
| 162 | Y | A | 0.5055 | |
| 163 | C | A | 0.0000 | |
| 164 | G | A | 0.0000 | |
| 165 | Y | A | 0.3878 | |
| 166 | L | A | 0.0000 | |
| 167 | A | A | 0.0000 | |
| 168 | S | A | 0.6554 | |
| 169 | V | A | 0.8611 | |
| 170 | G | A | 0.0000 | |
| 171 | G | A | 0.0000 | |
| 172 | L | A | 1.5019 | |
| 173 | A | A | 0.6527 | |
| 174 | A | A | 0.0000 | |
| 175 | G | A | 0.0266 | |
| 176 | A | A | 0.0891 | |
| 177 | D | A | -0.4134 | |
| 178 | A | A | -0.0381 | |
| 179 | A | A | -0.0824 | |
| 180 | Y | A | 0.0000 | |
| 181 | I | A | 0.0000 | |
| 182 | Y | A | -0.4718 | |
| 183 | E | A | -1.9417 | |
| 184 | E | A | -2.3764 | |
| 185 | P | A | -1.5013 | |
| 186 | F | A | -1.4281 | |
| 187 | D | A | -1.7335 | |
| 188 | I | A | 0.0000 | |
| 189 | R | A | -2.7762 | |
| 190 | D | A | -2.5999 | |
| 191 | L | A | 0.0000 | |
| 192 | Q | A | -2.1520 | |
| 193 | A | A | -1.9345 | |
| 194 | N | A | -1.9495 | |
| 195 | V | A | 0.0000 | |
| 196 | E | A | -3.1161 | |
| 197 | H | A | -2.6488 | |
| 198 | L | A | 0.0000 | |
| 199 | T | A | -2.9843 | |
| 200 | E | A | -3.3122 | |
| 201 | K | A | -2.1724 | |
| 202 | M | A | -2.2866 | |
| 203 | K | A | -2.3341 | |
| 204 | T | A | -0.8606 | |
| 205 | S | A | 0.1130 | |
| 206 | I | A | 0.9732 | |
| 207 | Q | A | -1.2904 | |
| 208 | R | A | -1.1264 | |
| 209 | G | A | 0.0000 | |
| 210 | L | A | 0.0000 | |
| 211 | V | A | 0.0000 | |
| 212 | L | A | 0.0000 | |
| 213 | R | A | 0.0000 | |
| 214 | N | A | 0.0000 | |
| 215 | E | A | -1.2397 | |
| 216 | N | A | -1.0463 | |
| 217 | C | A | 0.0000 | |
| 218 | N | A | -1.1154 | |
| 219 | D | A | -2.0948 | |
| 220 | N | A | -1.4638 | |
| 221 | Y | A | 0.0000 | |
| 222 | T | A | -1.4103 | |
| 223 | T | A | -1.0655 | |
| 224 | D | A | -1.7177 | |
| 225 | F | A | 0.0000 | |
| 226 | I | A | 0.0000 | |
| 227 | Y | A | 0.7093 | |
| 228 | Q | A | -0.5361 | |
| 229 | L | A | 0.0000 | |
| 230 | Y | A | 0.0000 | |
| 231 | S | A | -0.9954 | |
| 232 | E | A | -1.4735 | |
| 233 | E | A | -1.7546 | |
| 234 | G | A | -2.3203 | |
| 235 | R | A | -2.4818 | |
| 236 | G | A | -1.7801 | |
| 1 | M | B | 0.3389 | |
| 2 | N | B | 0.0000 | |
| 3 | A | B | -0.3169 | |
| 4 | A | B | 0.1255 | |
| 5 | V | B | 0.0000 | |
| 6 | R | B | -0.6117 | |
| 7 | S | B | 0.0787 | |
| 8 | A | B | 0.3586 | |
| 9 | V | B | 0.0000 | |
| 10 | R | B | -0.2653 | |
| 11 | V | B | 0.6834 | |
| 12 | G | B | 0.0000 | |
| 13 | I | B | -0.8261 | |
| 14 | S | B | -0.8290 | |
| 15 | E | B | -2.1226 | |
| 16 | G | B | -1.8903 | |
| 17 | H | B | -2.2884 | |
| 18 | K | B | -2.8259 | |
| 19 | M | B | -1.5997 | |
| 20 | F | B | -1.5883 | |
| 21 | A | B | 0.0000 | |
| 22 | V | B | -0.7788 | |
| 23 | N | B | -0.9823 | |
| 24 | D | B | -1.4050 | |
| 25 | G | B | -1.2480 | |
| 26 | F | B | 0.0000 | |
| 27 | E | B | -1.4067 | |
| 28 | G | B | 0.0000 | |
| 29 | F | B | 0.0000 | |
| 30 | Y | B | -1.3938 | |
| 31 | K | B | -1.7683 | |
| 32 | G | B | -1.5854 | |
| 33 | Q | B | -1.8493 | |
| 34 | I | B | -1.7065 | |
| 35 | K | B | -2.8144 | |
| 36 | E | B | -3.2059 | |
| 37 | I | B | 0.0000 | |
| 38 | K | B | -2.3471 | |
| 39 | W | B | -0.2102 | |
| 40 | A | B | -0.7422 | |
| 41 | D | B | -1.5711 | |
| 42 | V | B | 0.0000 | |
| 43 | G | B | -0.8715 | |
| 44 | G | B | -0.9426 | |
| 45 | W | B | -0.7083 | |
| 46 | T | B | -0.7112 | |
| 47 | G | B | -1.0240 | |
| 48 | Q | B | -1.1838 | |
| 49 | G | B | -1.3649 | |
| 50 | G | B | -0.6753 | |
| 51 | T | B | 0.0000 | |
| 52 | L | B | 0.5568 | |
| 53 | L | B | 0.2732 | |
| 54 | G | B | 0.0000 | |
| 55 | T | B | -1.3182 | |
| 56 | K | B | -2.7979 | |
| 57 | R | B | -2.6913 | |
| 58 | T | B | -1.6533 | |
| 59 | L | B | -0.7739 | |
| 60 | P | B | 0.0000 | |
| 61 | G | B | -1.2285 | |
| 62 | K | B | -2.1036 | |
| 63 | H | B | -1.6274 | |
| 64 | V | B | -1.7540 | |
| 65 | D | B | -2.6876 | |
| 66 | K | B | -2.3368 | |
| 67 | I | B | 0.0000 | |
| 68 | A | B | 0.0000 | |
| 69 | E | B | -2.1367 | |
| 70 | Q | B | -1.7855 | |
| 71 | M | B | 0.0000 | |
| 72 | R | B | -2.5713 | |
| 73 | M | B | -0.6810 | |
| 74 | H | B | -1.8118 | |
| 75 | N | B | -2.3030 | |
| 76 | I | B | 0.0000 | |
| 77 | N | B | -1.8829 | |
| 78 | A | B | -0.2573 | |
| 79 | L | B | 0.0000 | |
| 80 | L | B | 1.5811 | |
| 81 | I | B | 1.3105 | |
| 82 | I | B | 0.0000 | |
| 83 | G | B | 0.1221 | |
| 84 | G | B | 0.2901 | |
| 85 | F | B | 0.3526 | |
| 86 | E | B | -0.2335 | |
| 87 | A | B | 0.0000 | |
| 88 | F | B | 1.2343 | |
| 89 | L | B | 0.8865 | |
| 90 | S | B | 0.0000 | |
| 91 | L | B | 1.2017 | |
| 92 | L | B | 0.8802 | |
| 93 | E | B | -0.3292 | |
| 94 | L | B | 0.0000 | |
| 95 | L | B | 0.7468 | |
| 96 | T | B | -0.3286 | |
| 97 | A | B | -1.2301 | |
| 98 | R | B | -1.6546 | |
| 99 | G | B | -1.8485 | |
| 100 | K | B | -2.7470 | |
| 101 | Y | B | -2.2298 | |
| 102 | D | B | -2.5210 | |
| 103 | E | B | -2.3374 | |
| 104 | F | B | 0.0000 | |
| 105 | C | B | -0.2007 | |
| 106 | V | B | -0.0537 | |
| 107 | P | B | 0.3379 | |
| 108 | M | B | 1.2856 | |
| 109 | V | B | 2.3800 | |
| 110 | M | B | 1.7202 | |
| 111 | V | B | 1.4039 | |
| 112 | P | B | 0.7422 | |
| 113 | A | B | 1.0446 | |
| 114 | T | B | 0.9059 | |
| 115 | V | B | 1.0485 | |
| 116 | S | B | 0.7590 | |
| 117 | N | B | 0.0400 | |
| 118 | N | B | -0.2782 | |
| 119 | V | B | 0.0000 | |
| 120 | P | B | -0.5835 | |
| 121 | G | B | -0.9031 | |
| 122 | S | B | -0.8159 | |
| 123 | D | B | -1.3392 | |
| 124 | L | B | 0.5996 | |
| 125 | S | B | 0.0000 | |
| 126 | I | B | 1.3919 | |
| 127 | G | B | 0.5230 | |
| 128 | A | B | 0.0000 | |
| 129 | D | B | -1.1058 | |
| 130 | T | B | -0.8204 | |
| 131 | A | B | 0.0000 | |
| 132 | L | B | -0.6536 | |
| 133 | N | B | -1.5086 | |
| 134 | A | B | -0.9892 | |
| 135 | I | B | -0.3712 | |
| 136 | T | B | -0.6391 | |
| 137 | A | B | -1.1343 | |
| 138 | T | B | -1.1402 | |
| 139 | C | B | 0.0000 | |
| 140 | D | B | -2.3632 | |
| 141 | R | B | -2.7427 | |
| 142 | I | B | -1.2590 | |
| 143 | K | B | -1.8133 | |
| 144 | Q | B | -2.0296 | |
| 145 | S | B | -1.4140 | |
| 146 | A | B | 0.0000 | |
| 147 | S | B | -0.9869 | |
| 148 | G | B | 0.0000 | |
| 149 | T | B | -1.5084 | |
| 150 | K | B | -1.8127 | |
| 151 | R | B | -2.8083 | |
| 152 | R | B | -2.0913 | |
| 153 | V | B | -0.5543 | |
| 154 | F | B | 0.3794 | |
| 155 | I | B | 0.1915 | |
| 156 | I | B | -0.2527 | |
| 157 | E | B | -1.9303 | |
| 158 | T | B | 0.0000 | |
| 159 | M | B | 0.1625 | |
| 160 | G | B | 0.0000 | |
| 161 | G | B | 0.4039 | |
| 162 | Y | B | 1.0057 | |
| 163 | C | B | 0.3843 | |
| 164 | G | B | 0.0000 | |
| 165 | Y | B | 0.5957 | |
| 166 | L | B | 0.0000 | |
| 167 | A | B | 0.0000 | |
| 168 | S | B | 0.7247 | |
| 169 | V | B | 0.9666 | |
| 170 | G | B | 0.0000 | |
| 171 | G | B | 0.0000 | |
| 172 | L | B | 1.5231 | |
| 173 | A | B | 0.5513 | |
| 174 | A | B | -0.1601 | |
| 175 | G | B | -0.1665 | |
| 176 | A | B | -0.2291 | |
| 177 | D | B | -0.7428 | |
| 178 | A | B | -0.1512 | |
| 179 | A | B | -0.1538 | |
| 180 | Y | B | 0.0000 | |
| 181 | I | B | 0.0000 | |
| 182 | Y | B | -0.2946 | |
| 183 | E | B | -1.8552 | |
| 184 | E | B | -2.4045 | |
| 185 | P | B | -1.5463 | |
| 186 | F | B | 0.0000 | |
| 187 | D | B | -1.7091 | |
| 188 | I | B | 0.0000 | |
| 189 | R | B | -2.7492 | |
| 190 | D | B | -2.5493 | |
| 191 | L | B | 0.0000 | |
| 192 | Q | B | -2.1966 | |
| 193 | A | B | -1.9601 | |
| 194 | N | B | -2.0206 | |
| 195 | V | B | 0.0000 | |
| 196 | E | B | -3.1520 | |
| 197 | H | B | -2.7291 | |
| 198 | L | B | 0.0000 | |
| 199 | T | B | -3.0484 | |
| 200 | E | B | -3.3270 | |
| 201 | K | B | -2.3657 | |
| 202 | M | B | -2.3532 | |
| 203 | K | B | -2.4199 | |
| 204 | T | B | -1.0667 | |
| 205 | S | B | -0.1702 | |
| 206 | I | B | 0.3225 | |
| 207 | Q | B | -1.4565 | |
| 208 | R | B | -1.3718 | |
| 209 | G | B | 0.0000 | |
| 210 | L | B | 0.0000 | |
| 211 | V | B | 0.0000 | |
| 212 | L | B | 0.0000 | |
| 213 | R | B | 0.0000 | |
| 214 | N | B | 0.0000 | |
| 215 | E | B | -1.1626 | |
| 216 | N | B | -0.8293 | |
| 217 | C | B | 0.0000 | |
| 218 | N | B | -0.9964 | |
| 219 | D | B | -2.0679 | |
| 220 | N | B | -1.5899 | |
| 221 | Y | B | 0.0000 | |
| 222 | T | B | -1.4606 | |
| 223 | T | B | -1.3411 | |
| 224 | D | B | -1.7934 | |
| 225 | F | B | 0.0000 | |
| 226 | I | B | 0.0000 | |
| 227 | Y | B | 0.5491 | |
| 228 | Q | B | -0.5499 | |
| 229 | L | B | 0.0000 | |
| 230 | Y | B | 0.0000 | |
| 231 | S | B | -0.7316 | |
| 232 | E | B | 0.0000 | |
| 233 | E | B | -1.7124 | |
| 234 | G | B | -2.2759 | |
| 235 | R | B | -2.4549 | |
| 236 | G | B | -1.7596 | |
| 1 | M | C | 0.4423 | |
| 2 | N | C | 0.0000 | |
| 3 | A | C | -0.4305 | |
| 4 | A | C | 0.1040 | |
| 5 | V | C | 0.0000 | |
| 6 | R | C | -0.8585 | |
| 7 | S | C | 0.0355 | |
| 8 | A | C | 0.3515 | |
| 9 | V | C | 0.0000 | |
| 10 | R | C | -0.2242 | |
| 11 | V | C | 0.7604 | |
| 12 | G | C | 0.0000 | |
| 13 | I | C | -0.8056 | |
| 14 | S | C | -0.7828 | |
| 15 | E | C | -2.1073 | |
| 16 | G | C | -1.8790 | |
| 17 | H | C | -2.2729 | |
| 18 | K | C | -2.8199 | |
| 19 | M | C | -1.5197 | |
| 20 | F | C | -1.4033 | |
| 21 | A | C | 0.0000 | |
| 22 | V | C | -0.8084 | |
| 23 | N | C | -0.8327 | |
| 24 | D | C | -1.1040 | |
| 25 | G | C | -0.8420 | |
| 26 | F | C | -0.8902 | |
| 27 | E | C | -1.5870 | |
| 28 | G | C | 0.0000 | |
| 29 | F | C | 0.0000 | |
| 30 | Y | C | -1.8371 | |
| 31 | K | C | -2.2824 | |
| 32 | G | C | -1.8806 | |
| 33 | Q | C | -2.1220 | |
| 34 | I | C | -1.7773 | |
| 35 | K | C | -2.7868 | |
| 36 | E | C | -3.0640 | |
| 37 | I | C | 0.0000 | |
| 38 | K | C | -2.3691 | |
| 39 | W | C | -0.2051 | |
| 40 | A | C | -0.7768 | |
| 41 | D | C | -1.4808 | |
| 42 | V | C | 0.0000 | |
| 43 | G | C | -0.9319 | |
| 44 | G | C | -1.0269 | |
| 45 | W | C | -0.7917 | |
| 46 | T | C | -0.8219 | |
| 47 | G | C | -1.0180 | |
| 48 | Q | C | -1.1465 | |
| 49 | G | C | -1.0179 | |
| 50 | G | C | -0.6485 | |
| 51 | T | C | 0.1061 | |
| 52 | L | C | 0.8410 | |
| 53 | L | C | 0.4081 | |
| 54 | G | C | 0.0000 | |
| 55 | T | C | -0.6921 | |
| 56 | K | C | -1.5536 | |
| 57 | R | C | -2.0622 | |
| 58 | T | C | -1.3691 | |
| 59 | L | C | -0.7338 | |
| 60 | P | C | 0.0000 | |
| 61 | G | C | -1.1984 | |
| 62 | K | C | -2.1590 | |
| 63 | H | C | -1.8457 | |
| 64 | V | C | -1.9009 | |
| 65 | D | C | -2.9425 | |
| 66 | K | C | -2.8144 | |
| 67 | I | C | 0.0000 | |
| 68 | A | C | 0.0000 | |
| 69 | E | C | -2.8232 | |
| 70 | Q | C | -2.1592 | |
| 71 | M | C | 0.0000 | |
| 72 | R | C | -2.9295 | |
| 73 | M | C | -0.7987 | |
| 74 | H | C | -1.6185 | |
| 75 | N | C | -2.1972 | |
| 76 | I | C | -1.4197 | |
| 77 | N | C | -1.7318 | |
| 78 | A | C | -0.0381 | |
| 79 | L | C | 0.9429 | |
| 80 | L | C | 1.7567 | |
| 81 | I | C | 1.4619 | |
| 82 | I | C | 1.1439 | |
| 83 | G | C | 0.4130 | |
| 84 | G | C | 0.2594 | |
| 85 | F | C | 0.3766 | |
| 86 | E | C | -0.0232 | |
| 87 | A | C | 0.0000 | |
| 88 | F | C | 1.3443 | |
| 89 | L | C | 1.0395 | |
| 90 | S | C | 0.0000 | |
| 91 | L | C | 1.3060 | |
| 92 | L | C | 1.0143 | |
| 93 | E | C | -0.2254 | |
| 94 | L | C | 0.0000 | |
| 95 | L | C | 1.0147 | |
| 96 | T | C | -0.1751 | |
| 97 | A | C | -1.1172 | |
| 98 | R | C | -1.5717 | |
| 99 | G | C | -1.8275 | |
| 100 | K | C | -2.7466 | |
| 101 | Y | C | -2.4815 | |
| 102 | D | C | -2.5914 | |
| 103 | E | C | -2.5175 | |
| 104 | F | C | 0.0000 | |
| 105 | C | C | -0.2603 | |
| 106 | V | C | 0.0097 | |
| 107 | P | C | 0.3813 | |
| 108 | M | C | 1.3940 | |
| 109 | V | C | 2.4648 | |
| 110 | M | C | 1.8065 | |
| 111 | V | C | 1.4608 | |
| 112 | P | C | 0.6629 | |
| 113 | A | C | 0.9717 | |
| 114 | T | C | 0.5020 | |
| 115 | V | C | 0.5346 | |
| 116 | S | C | 0.4159 | |
| 117 | N | C | -0.3876 | |
| 118 | N | C | -0.7617 | |
| 119 | V | C | 0.0000 | |
| 120 | P | C | -0.6953 | |
| 121 | G | C | -0.9848 | |
| 122 | S | C | -0.9781 | |
| 123 | D | C | -1.5529 | |
| 124 | L | C | 0.1277 | |
| 125 | S | C | 0.0000 | |
| 126 | I | C | 1.2231 | |
| 127 | G | C | 0.0684 | |
| 128 | A | C | 0.0000 | |
| 129 | D | C | -1.6330 | |
| 130 | T | C | -1.1229 | |
| 131 | A | C | 0.0000 | |
| 132 | L | C | 0.0000 | |
| 133 | N | C | -1.7100 | |
| 134 | A | C | -0.9671 | |
| 135 | I | C | -0.8436 | |
| 136 | T | C | -0.8962 | |
| 137 | A | C | -1.5220 | |
| 138 | T | C | -1.5612 | |
| 139 | C | C | 0.0000 | |
| 140 | D | C | -3.3386 | |
| 141 | R | C | -3.4621 | |
| 142 | I | C | -2.1806 | |
| 143 | K | C | -3.0319 | |
| 144 | Q | C | -3.1933 | |
| 145 | S | C | -2.0366 | |
| 146 | A | C | -1.1012 | |
| 147 | S | C | -1.1764 | |
| 148 | G | C | -0.6651 | |
| 149 | T | C | -1.1687 | |
| 150 | K | C | -1.5222 | |
| 151 | R | C | -2.7320 | |
| 152 | R | C | -2.0915 | |
| 153 | V | C | -0.6442 | |
| 154 | F | C | 0.1641 | |
| 155 | I | C | 0.0000 | |
| 156 | I | C | -0.3416 | |
| 157 | E | C | -1.7544 | |
| 158 | T | C | 0.0000 | |
| 159 | M | C | 0.3026 | |
| 160 | G | C | 0.0000 | |
| 161 | G | C | 0.4132 | |
| 162 | Y | C | 0.9496 | |
| 163 | C | C | 0.0000 | |
| 164 | G | C | 0.0000 | |
| 165 | Y | C | 0.4715 | |
| 166 | L | C | 0.0000 | |
| 167 | A | C | 0.0000 | |
| 168 | S | C | 0.7314 | |
| 169 | V | C | 0.9443 | |
| 170 | G | C | 0.0000 | |
| 171 | G | C | 0.0000 | |
| 172 | L | C | 1.4969 | |
| 173 | A | C | 0.6559 | |
| 174 | A | C | 0.0000 | |
| 175 | G | C | -0.0537 | |
| 176 | A | C | -0.1209 | |
| 177 | D | C | -0.8154 | |
| 178 | A | C | -0.2235 | |
| 179 | A | C | -0.1336 | |
| 180 | Y | C | 0.0000 | |
| 181 | I | C | -0.2659 | |
| 182 | Y | C | -0.2010 | |
| 183 | E | C | -1.8080 | |
| 184 | E | C | -2.3432 | |
| 185 | P | C | -1.4553 | |
| 186 | F | C | 0.0000 | |
| 187 | D | C | -1.5083 | |
| 188 | I | C | 0.0000 | |
| 189 | R | C | -2.8400 | |
| 190 | D | C | -2.6100 | |
| 191 | L | C | 0.0000 | |
| 192 | Q | C | -2.1994 | |
| 193 | A | C | -1.9967 | |
| 194 | N | C | -2.0520 | |
| 195 | V | C | 0.0000 | |
| 196 | E | C | -3.1505 | |
| 197 | H | C | -2.7216 | |
| 198 | L | C | 0.0000 | |
| 199 | T | C | -2.9757 | |
| 200 | E | C | -3.3195 | |
| 201 | K | C | -2.1822 | |
| 202 | M | C | -1.9661 | |
| 203 | K | C | -2.3004 | |
| 204 | T | C | -0.8240 | |
| 205 | S | C | 0.1829 | |
| 206 | I | C | 1.0464 | |
| 207 | Q | C | -1.0764 | |
| 208 | R | C | -1.1019 | |
| 209 | G | C | 0.0000 | |
| 210 | L | C | 0.0000 | |
| 211 | V | C | 0.0000 | |
| 212 | L | C | 0.0000 | |
| 213 | R | C | 0.0000 | |
| 214 | N | C | 0.0000 | |
| 215 | E | C | -1.0358 | |
| 216 | N | C | -0.7979 | |
| 217 | C | C | 0.0000 | |
| 218 | N | C | -0.9484 | |
| 219 | D | C | -2.0499 | |
| 220 | N | C | -1.4795 | |
| 221 | Y | C | 0.0000 | |
| 222 | T | C | -1.4705 | |
| 223 | T | C | -1.2574 | |
| 224 | D | C | -1.9399 | |
| 225 | F | C | 0.0000 | |
| 226 | I | C | 0.0000 | |
| 227 | Y | C | 0.1462 | |
| 228 | Q | C | -0.7732 | |
| 229 | L | C | 0.0000 | |
| 230 | Y | C | 0.0000 | |
| 231 | S | C | -1.0975 | |
| 232 | E | C | 0.0000 | |
| 233 | E | C | -1.8251 | |
| 234 | G | C | -2.2929 | |
| 235 | R | C | -2.4607 | |
| 236 | G | C | -1.7636 | |
| 1 | M | D | 0.4363 | |
| 2 | N | D | 0.0000 | |
| 3 | A | D | -0.2768 | |
| 4 | A | D | 0.2398 | |
| 5 | V | D | 0.0000 | |
| 6 | R | D | -0.5063 | |
| 7 | S | D | 0.2386 | |
| 8 | A | D | 0.5179 | |
| 9 | V | D | 0.0000 | |
| 10 | R | D | -0.1017 | |
| 11 | V | D | 0.9433 | |
| 12 | G | D | 0.0000 | |
| 13 | I | D | -0.7476 | |
| 14 | S | D | -0.7382 | |
| 15 | E | D | -2.0611 | |
| 16 | G | D | -1.8541 | |
| 17 | H | D | -2.2364 | |
| 18 | K | D | -2.8114 | |
| 19 | M | D | -1.5042 | |
| 20 | F | D | -1.4902 | |
| 21 | A | D | 0.0000 | |
| 22 | V | D | -0.7621 | |
| 23 | N | D | -0.9500 | |
| 24 | D | D | -1.2999 | |
| 25 | G | D | -1.1337 | |
| 26 | F | D | 0.0000 | |
| 27 | E | D | -1.3810 | |
| 28 | G | D | 0.0000 | |
| 29 | F | D | 0.0000 | |
| 30 | Y | D | -1.4765 | |
| 31 | K | D | -2.0906 | |
| 32 | G | D | -1.7519 | |
| 33 | Q | D | -1.8780 | |
| 34 | I | D | -1.6684 | |
| 35 | K | D | -2.7737 | |
| 36 | E | D | -3.2113 | |
| 37 | I | D | 0.0000 | |
| 38 | K | D | -2.3793 | |
| 39 | W | D | -0.1302 | |
| 40 | A | D | -0.8294 | |
| 41 | D | D | -1.8389 | |
| 42 | V | D | 0.0000 | |
| 43 | G | D | -0.9234 | |
| 44 | G | D | -0.9671 | |
| 45 | W | D | -0.7280 | |
| 46 | T | D | -0.6694 | |
| 47 | G | D | -0.9936 | |
| 48 | Q | D | -1.1431 | |
| 49 | G | D | -1.3881 | |
| 50 | G | D | -0.7214 | |
| 51 | T | D | 0.0000 | |
| 52 | L | D | 0.3782 | |
| 53 | L | D | 0.2029 | |
| 54 | G | D | 0.0000 | |
| 55 | T | D | -1.2690 | |
| 56 | K | D | -2.5400 | |
| 57 | R | D | -2.5530 | |
| 58 | T | D | -1.5919 | |
| 59 | L | D | -0.7507 | |
| 60 | P | D | 0.0000 | |
| 61 | G | D | -1.1249 | |
| 62 | K | D | -2.0408 | |
| 63 | H | D | -1.5989 | |
| 64 | V | D | -1.5673 | |
| 65 | D | D | -2.3300 | |
| 66 | K | D | -2.5953 | |
| 67 | I | D | 0.0000 | |
| 68 | A | D | 0.0000 | |
| 69 | E | D | -2.5169 | |
| 70 | Q | D | -2.0325 | |
| 71 | M | D | 0.0000 | |
| 72 | R | D | -2.9689 | |
| 73 | M | D | -0.8785 | |
| 74 | H | D | -1.8160 | |
| 75 | N | D | -2.3676 | |
| 76 | I | D | 0.0000 | |
| 77 | N | D | -1.8576 | |
| 78 | A | D | -0.1465 | |
| 79 | L | D | 0.8665 | |
| 80 | L | D | 1.7996 | |
| 81 | I | D | 1.5417 | |
| 82 | I | D | 1.2120 | |
| 83 | G | D | 0.3168 | |
| 84 | G | D | 0.4124 | |
| 85 | F | D | 0.4616 | |
| 86 | E | D | -0.1631 | |
| 87 | A | D | 0.0000 | |
| 88 | F | D | 1.3660 | |
| 89 | L | D | 1.0108 | |
| 90 | S | D | 0.0000 | |
| 91 | L | D | 1.2945 | |
| 92 | L | D | 0.9666 | |
| 93 | E | D | -0.2402 | |
| 94 | L | D | 0.0000 | |
| 95 | L | D | 0.9522 | |
| 96 | T | D | -0.2103 | |
| 97 | A | D | -1.0494 | |
| 98 | R | D | -1.5419 | |
| 99 | G | D | -1.8237 | |
| 100 | K | D | -2.6604 | |
| 101 | Y | D | -2.2379 | |
| 102 | D | D | -2.5593 | |
| 103 | E | D | -2.3859 | |
| 104 | F | D | 0.0000 | |
| 105 | C | D | -0.0877 | |
| 106 | V | D | -0.1471 | |
| 107 | P | D | 0.3906 | |
| 108 | M | D | 1.3920 | |
| 109 | V | D | 2.4806 | |
| 110 | M | D | 1.8932 | |
| 111 | V | D | 1.6169 | |
| 112 | P | D | 0.7690 | |
| 113 | A | D | 1.0818 | |
| 114 | T | D | 0.7696 | |
| 115 | V | D | 0.9979 | |
| 116 | S | D | 0.7054 | |
| 117 | N | D | -0.0954 | |
| 118 | N | D | -0.3148 | |
| 119 | V | D | 0.0000 | |
| 120 | P | D | -0.5949 | |
| 121 | G | D | -0.9560 | |
| 122 | S | D | -0.9650 | |
| 123 | D | D | -1.6020 | |
| 124 | L | D | 0.0477 | |
| 125 | S | D | 0.0000 | |
| 126 | I | D | 1.3151 | |
| 127 | G | D | 0.4708 | |
| 128 | A | D | 0.0000 | |
| 129 | D | D | -1.1385 | |
| 130 | T | D | -0.7922 | |
| 131 | A | D | 0.0000 | |
| 132 | L | D | -0.6470 | |
| 133 | N | D | -1.4935 | |
| 134 | A | D | -0.8378 | |
| 135 | I | D | -0.4192 | |
| 136 | T | D | -0.7899 | |
| 137 | A | D | -1.2887 | |
| 138 | T | D | -1.3068 | |
| 139 | C | D | 0.0000 | |
| 140 | D | D | -2.8305 | |
| 141 | R | D | -2.9100 | |
| 142 | I | D | -1.3405 | |
| 143 | K | D | -1.8471 | |
| 144 | Q | D | -1.9193 | |
| 145 | S | D | -1.3978 | |
| 146 | A | D | 0.0000 | |
| 147 | S | D | -0.8352 | |
| 148 | G | D | 0.0000 | |
| 149 | T | D | -1.3777 | |
| 150 | K | D | -1.6116 | |
| 151 | R | D | -2.3762 | |
| 152 | R | D | -2.0702 | |
| 153 | V | D | -0.2438 | |
| 154 | F | D | 0.7719 | |
| 155 | I | D | 0.4706 | |
| 156 | I | D | -0.0670 | |
| 157 | E | D | -1.8174 | |
| 158 | T | D | 0.0000 | |
| 159 | M | D | 0.1790 | |
| 160 | G | D | 0.0000 | |
| 161 | G | D | 0.3106 | |
| 162 | Y | D | 0.8777 | |
| 163 | C | D | 0.3309 | |
| 164 | G | D | 0.0000 | |
| 165 | Y | D | 0.4998 | |
| 166 | L | D | 0.0000 | |
| 167 | A | D | 0.0000 | |
| 168 | S | D | 0.7097 | |
| 169 | V | D | 0.9524 | |
| 170 | G | D | 0.0000 | |
| 171 | G | D | 0.0000 | |
| 172 | L | D | 1.5332 | |
| 173 | A | D | 0.4873 | |
| 174 | A | D | -0.4330 | |
| 175 | G | D | -0.1635 | |
| 176 | A | D | -0.1180 | |
| 177 | D | D | -0.5777 | |
| 178 | A | D | -0.0881 | |
| 179 | A | D | -0.1522 | |
| 180 | Y | D | 0.0000 | |
| 181 | I | D | 0.0000 | |
| 182 | Y | D | -0.3201 | |
| 183 | E | D | -1.8564 | |
| 184 | E | D | -2.3551 | |
| 185 | P | D | -1.4258 | |
| 186 | F | D | -1.2330 | |
| 187 | D | D | -1.3970 | |
| 188 | I | D | 0.0000 | |
| 189 | R | D | -2.3298 | |
| 190 | D | D | -2.2721 | |
| 191 | L | D | 0.0000 | |
| 192 | Q | D | -1.9940 | |
| 193 | A | D | -1.7939 | |
| 194 | N | D | -1.8951 | |
| 195 | V | D | 0.0000 | |
| 196 | E | D | -3.1135 | |
| 197 | H | D | -2.6578 | |
| 198 | L | D | 0.0000 | |
| 199 | T | D | -2.9093 | |
| 200 | E | D | -3.2908 | |
| 201 | K | D | -2.1440 | |
| 202 | M | D | -2.1960 | |
| 203 | K | D | -2.3022 | |
| 204 | T | D | -0.9753 | |
| 205 | S | D | -0.0613 | |
| 206 | I | D | 0.6265 | |
| 207 | Q | D | -1.2511 | |
| 208 | R | D | -1.2247 | |
| 209 | G | D | 0.0000 | |
| 210 | L | D | 0.0000 | |
| 211 | V | D | 0.0000 | |
| 212 | L | D | 0.0000 | |
| 213 | R | D | 0.0000 | |
| 214 | N | D | 0.0000 | |
| 215 | E | D | -1.2740 | |
| 216 | N | D | -0.9744 | |
| 217 | C | D | 0.0000 | |
| 218 | N | D | -1.0323 | |
| 219 | D | D | -2.1033 | |
| 220 | N | D | -1.5182 | |
| 221 | Y | D | 0.0000 | |
| 222 | T | D | -1.4274 | |
| 223 | T | D | -1.2678 | |
| 224 | D | D | -1.7059 | |
| 225 | F | D | 0.0000 | |
| 226 | I | D | 0.0000 | |
| 227 | Y | D | 0.8267 | |
| 228 | Q | D | -0.4574 | |
| 229 | L | D | 0.0000 | |
| 230 | Y | D | 0.0000 | |
| 231 | S | D | -0.8347 | |
| 232 | E | D | 0.0000 | |
| 233 | E | D | -1.7647 | |
| 234 | G | D | -2.2303 | |
| 235 | R | D | -2.4545 | |
| 236 | G | D | -1.6906 |
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 | -0.539 | 2.9404 | View | CSV | PDB |
| 4.5 | -0.6143 | 2.9404 | View | CSV | PDB |
| 5.0 | -0.7052 | 2.9404 | View | CSV | PDB |
| 5.5 | -0.7965 | 2.9404 | View | CSV | PDB |
| 6.0 | -0.8729 | 2.9404 | View | CSV | PDB |
| 6.5 | -0.9229 | 2.9404 | View | CSV | PDB |
| 7.0 | -0.9447 | 2.9404 | View | CSV | PDB |
| 7.5 | -0.9466 | 2.9404 | View | CSV | PDB |
| 8.0 | -0.9368 | 2.9404 | View | CSV | PDB |
| 8.5 | -0.9174 | 2.9404 | View | CSV | PDB |
| 9.0 | -0.8862 | 2.9404 | 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