| Chain sequence(s) |
A: NPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPEDRSRFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLQIKESLRAELRVT
C: DIVMTQSPDSLAVSLGERATINCKSSESVSNDVAWYQQKPGQPPKLLINYAFHRFTGVPDRFSGSGYGTDFTLTISSLQAEDVAVYYCHQAYSSPYTFGQGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE B: QVQLQESGPGLVKPSETLSLTCTVSGFSLTSYGVHWIRQPPGKGLEWIGVIYADGSTNYNPSLKSRVTISKDTSKNQVSLKLSSVTAADTAVYYCARAYGNYWYIDVWGQGTTVTVSSASTKGPSVFPLAPTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVESKY H: QVQLQESGPGLVKPSETLSLTCTVSGFSLTSYGVHWIRQPPGKGLEWIGVIYADGSTNYNPSLKSRVTISKDTSKNQVSLKLSSVTAADTAVYYCARAYGNYWYIDVWGQGTTVTVSSASTKGPSVFPLAPCAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVESK L: DIVMTQSPDSLAVSLGERATINCKSSESVSNDVAWYQQKPGQPPKLLINYAFHRFTGVPDRFSGSGYGTDFTLTISSLQAEDVAVYYCHQAYSSPYTFGQGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR P: NPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPEDRSSRFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAIQIKESLRAELRVTE input PDB |
| Selected Chain(s) | A,C,B,H,L,P |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Mutated residues | TQ57H |
| Energy difference between WT (input) and mutated protein (by FoldX) | -0.0586111 kcal/mol |
| 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] FoldX: Building mutant model (00:05:08)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:05:17)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/6a9a5363684dcc5/tmp/folded.pdb (00:05:17)
[INFO] Main: Simulation completed successfully. (00:10:39)
|
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 |
|---|---|---|---|---|
| 33 | N | A | -1.8586 | |
| 34 | P | A | -1.5575 | |
| 35 | P | A | 0.0000 | |
| 36 | T | A | -0.5810 | |
| 37 | F | A | 0.0000 | |
| 38 | S | A | -0.0765 | |
| 39 | P | A | 0.1888 | |
| 40 | A | A | 0.1050 | |
| 41 | L | A | 0.8217 | |
| 42 | L | A | 0.9249 | |
| 43 | V | A | 1.3036 | |
| 44 | V | A | -0.4767 | |
| 45 | T | A | -1.9319 | |
| 46 | E | A | -3.7964 | |
| 47 | G | A | -3.3915 | |
| 48 | D | A | -3.1999 | |
| 49 | N | A | -2.9651 | |
| 50 | A | A | 0.0000 | |
| 51 | T | A | -0.5461 | |
| 52 | F | A | 0.0000 | |
| 53 | T | A | -0.5330 | |
| 54 | C | A | 0.0000 | |
| 55 | S | A | -1.1131 | |
| 56 | F | A | 0.0000 | |
| 57 | S | A | -1.9604 | |
| 58 | N | A | -1.7868 | |
| 59 | T | A | -1.1258 | |
| 60 | S | A | -1.1329 | |
| 61 | E | A | -2.2111 | |
| 62 | S | A | -0.7766 | |
| 63 | F | A | -0.0896 | |
| 64 | V | A | 0.0000 | |
| 65 | L | A | 0.0000 | |
| 66 | N | A | 0.0000 | |
| 67 | W | A | 0.0000 | |
| 68 | Y | A | 0.0000 | |
| 69 | R | A | -0.6285 | |
| 70 | M | A | 0.0000 | |
| 71 | S | A | -0.4895 | |
| 72 | P | A | -0.5995 | |
| 73 | S | A | -0.5930 | |
| 74 | N | A | -0.8318 | |
| 75 | Q | A | -0.6270 | |
| 76 | T | A | 0.0000 | |
| 77 | D | A | 0.0000 | |
| 78 | K | A | 0.0000 | |
| 79 | L | A | 0.0000 | |
| 80 | A | A | -1.2607 | |
| 81 | A | A | 0.0000 | |
| 82 | F | A | -0.8850 | |
| 83 | P | A | -1.2558 | |
| 84 | E | A | -2.6956 | |
| 85 | D | A | -1.9918 | |
| 86 | R | A | -2.5956 | |
| 87 | S | A | -1.3460 | |
| 94 | R | A | -2.5301 | |
| 95 | F | A | -1.7219 | |
| 96 | R | A | -2.2855 | |
| 97 | V | A | -1.3248 | |
| 98 | T | A | -1.0340 | |
| 99 | Q | A | -1.2755 | |
| 100 | L | A | -1.1054 | |
| 101 | P | A | -1.2701 | |
| 102 | N | A | -2.1191 | |
| 103 | G | A | -2.1165 | |
| 104 | R | A | -2.8618 | |
| 105 | D | A | -1.7597 | |
| 106 | F | A | 0.0000 | |
| 107 | H | A | -0.8418 | |
| 108 | M | A | 0.0000 | |
| 109 | S | A | -1.4297 | |
| 110 | V | A | 0.0000 | |
| 111 | V | A | -2.5058 | |
| 112 | R | A | -3.8977 | |
| 113 | A | A | 0.0000 | |
| 114 | R | A | -3.7647 | |
| 115 | R | A | -4.0169 | |
| 116 | N | A | -2.9402 | |
| 117 | D | A | 0.0000 | |
| 118 | S | A | -1.6186 | |
| 119 | G | A | -1.0742 | |
| 120 | T | A | 0.0000 | |
| 121 | Y | A | 0.0000 | |
| 122 | L | A | 0.0000 | |
| 123 | C | A | 0.0000 | |
| 124 | G | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | I | A | 0.0000 | |
| 127 | S | A | -0.1037 | |
| 128 | L | A | 1.0974 | |
| 133 | Q | A | -0.9297 | |
| 134 | I | A | -0.9639 | |
| 135 | K | A | -2.2435 | |
| 136 | E | A | -2.1267 | |
| 137 | S | A | 0.0000 | |
| 138 | L | A | -0.0049 | |
| 139 | R | A | -0.1622 | |
| 140 | A | A | 0.0000 | |
| 141 | E | A | -0.0783 | |
| 142 | L | A | 0.0000 | |
| 143 | R | A | -1.3198 | |
| 144 | V | A | -1.8534 | |
| 145 | T | A | -1.1412 | |
| 1 | Q | B | -1.1606 | |
| 2 | V | B | -0.3118 | |
| 3 | Q | B | -1.2499 | |
| 4 | L | B | 0.0000 | |
| 5 | Q | B | -1.8498 | |
| 6 | E | B | 0.0000 | |
| 7 | S | B | -1.0543 | |
| 8 | G | B | -0.7031 | |
| 9 | P | B | -0.6026 | |
| 10 | G | B | -0.7781 | |
| 11 | L | B | -0.3275 | |
| 12 | V | B | 0.0000 | |
| 13 | K | B | -1.9787 | |
| 14 | P | B | -1.5199 | |
| 15 | S | B | -1.5841 | |
| 16 | E | B | -2.4743 | |
| 17 | T | B | -1.5954 | |
| 18 | L | B | 0.0000 | |
| 19 | S | B | -0.7949 | |
| 20 | L | B | 0.0000 | |
| 21 | T | B | -0.6441 | |
| 22 | C | B | 0.0000 | |
| 23 | T | B | -1.4040 | |
| 24 | V | B | 0.0000 | |
| 25 | S | B | -0.9461 | |
| 26 | G | B | -0.7989 | |
| 27 | F | B | -0.3141 | |
| 28 | S | B | -0.3022 | |
| 29 | L | B | 0.0000 | |
| 30 | T | B | -0.6102 | |
| 31 | S | B | -0.3050 | |
| 32 | Y | B | -0.0421 | |
| 33 | G | B | 0.0000 | |
| 34 | V | B | 0.0000 | |
| 35 | H | B | 0.0000 | |
| 36 | W | B | 0.0000 | |
| 37 | I | B | 0.0000 | |
| 38 | R | B | 0.0000 | |
| 39 | Q | B | -0.8697 | |
| 40 | P | B | -0.9696 | |
| 41 | P | B | -1.0276 | |
| 42 | G | B | -1.4705 | |
| 43 | K | B | -2.4111 | |
| 44 | G | B | -1.6567 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -1.2258 | |
| 47 | W | B | 0.0000 | |
| 48 | I | B | 0.0000 | |
| 49 | G | B | 0.0000 | |
| 50 | V | B | 0.0000 | |
| 51 | I | B | 0.0000 | |
| 52 | Y | B | -0.4992 | |
| 53 | A | B | -0.9148 | |
| 54 | D | B | -1.9509 | |
| 55 | G | B | -1.4040 | |
| 56 | S | B | -0.9385 | |
| 57 | T | B | -0.6267 | |
| 58 | N | B | -0.7494 | |
| 59 | Y | B | -0.6810 | |
| 60 | N | B | -1.0133 | |
| 61 | P | B | -1.1062 | |
| 62 | S | B | -0.7588 | |
| 63 | L | B | 0.0000 | |
| 64 | K | B | -1.6021 | |
| 65 | S | B | -1.0512 | |
| 66 | R | B | -1.1706 | |
| 67 | V | B | 0.0000 | |
| 68 | T | B | -0.7883 | |
| 69 | I | B | 0.0000 | |
| 70 | S | B | -0.8344 | |
| 71 | K | B | -1.4842 | |
| 72 | D | B | -2.1777 | |
| 73 | T | B | -1.7169 | |
| 74 | S | B | -1.6666 | |
| 75 | K | B | -2.6280 | |
| 76 | N | B | -2.1428 | |
| 77 | Q | B | -1.8598 | |
| 78 | V | B | 0.0000 | |
| 79 | S | B | -0.6930 | |
| 80 | L | B | 0.0000 | |
| 81 | K | B | -1.0767 | |
| 82 | L | B | 0.0000 | |
| 83 | S | B | -1.1910 | |
| 84 | S | B | -1.2189 | |
| 85 | V | B | 0.0000 | |
| 86 | T | B | -0.6355 | |
| 87 | A | B | -0.1523 | |
| 88 | A | B | 0.0599 | |
| 89 | D | B | 0.0000 | |
| 90 | T | B | 0.0187 | |
| 91 | A | B | 0.0000 | |
| 92 | V | B | 0.0429 | |
| 93 | Y | B | 0.0000 | |
| 94 | Y | B | 0.0000 | |
| 95 | C | B | 0.0000 | |
| 96 | A | B | 0.0000 | |
| 97 | R | B | 0.0000 | |
| 98 | A | B | 0.0000 | |
| 99 | Y | B | -0.0369 | |
| 100 | G | B | -0.5948 | |
| 101 | N | B | -1.1897 | |
| 102 | Y | B | -0.4403 | |
| 103 | W | B | -0.1405 | |
| 104 | Y | B | 0.0000 | |
| 105 | I | B | 0.0000 | |
| 106 | D | B | 0.0000 | |
| 107 | V | B | -0.0008 | |
| 108 | W | B | 0.0000 | |
| 109 | G | B | 0.0000 | |
| 110 | Q | B | -1.9100 | |
| 111 | G | B | -1.1046 | |
| 112 | T | B | -0.7131 | |
| 113 | T | B | -0.3042 | |
| 114 | V | B | 0.0000 | |
| 115 | T | B | -0.2093 | |
| 116 | V | B | 0.0000 | |
| 117 | S | B | -0.5543 | |
| 118 | S | B | -0.6691 | |
| 119 | A | B | -0.4546 | |
| 120 | S | B | -0.6032 | |
| 121 | T | B | -0.7003 | |
| 122 | K | B | -1.3837 | |
| 123 | G | B | -1.6359 | |
| 124 | P | B | -0.7791 | |
| 125 | S | B | -0.4728 | |
| 126 | V | B | -0.4898 | |
| 127 | F | B | -0.3911 | |
| 128 | P | B | -1.0476 | |
| 129 | L | B | 0.0000 | |
| 130 | A | B | -1.2269 | |
| 131 | P | B | -0.8277 | |
| 140 | T | B | -0.2721 | |
| 141 | A | B | -0.1609 | |
| 142 | A | B | 0.0000 | |
| 143 | L | B | 0.0000 | |
| 144 | G | B | 0.0000 | |
| 145 | C | B | 0.0000 | |
| 146 | L | B | 0.0000 | |
| 147 | V | B | 0.0000 | |
| 148 | K | B | 0.0000 | |
| 149 | D | B | -0.7510 | |
| 150 | Y | B | 0.0000 | |
| 151 | F | B | -0.3392 | |
| 152 | P | B | 0.0000 | |
| 153 | E | B | -0.6399 | |
| 154 | P | B | -0.7275 | |
| 155 | V | B | 0.0000 | |
| 156 | T | B | -0.7621 | |
| 157 | V | B | 0.0000 | |
| 158 | S | B | -0.5501 | |
| 159 | W | B | 0.0000 | |
| 160 | N | B | -0.9575 | |
| 161 | S | B | -0.7764 | |
| 162 | G | B | -0.6035 | |
| 163 | A | B | -0.2640 | |
| 164 | L | B | -0.1012 | |
| 165 | T | B | -0.1526 | |
| 166 | S | B | -0.3437 | |
| 167 | G | B | -0.2924 | |
| 168 | V | B | 0.2419 | |
| 169 | H | B | 0.0000 | |
| 170 | T | B | -0.1306 | |
| 171 | F | B | 0.0000 | |
| 172 | P | B | -0.3236 | |
| 173 | A | B | 0.4062 | |
| 174 | V | B | 0.5404 | |
| 175 | L | B | 1.4392 | |
| 176 | Q | B | 0.2926 | |
| 177 | S | B | -0.0741 | |
| 178 | S | B | -0.3053 | |
| 179 | G | B | -0.0245 | |
| 180 | L | B | 0.0717 | |
| 181 | Y | B | 0.4143 | |
| 182 | S | B | 0.0000 | |
| 183 | L | B | 0.0000 | |
| 184 | S | B | 0.0000 | |
| 185 | S | B | 0.0000 | |
| 186 | V | B | 0.0000 | |
| 187 | V | B | 0.0000 | |
| 188 | T | B | -0.0927 | |
| 189 | V | B | 0.0000 | |
| 190 | P | B | -0.4394 | |
| 191 | S | B | -0.4479 | |
| 192 | S | B | -0.6212 | |
| 193 | S | B | -0.7751 | |
| 194 | L | B | -0.9457 | |
| 195 | G | B | -1.1838 | |
| 196 | T | B | -0.9511 | |
| 197 | K | B | -1.7102 | |
| 198 | T | B | -1.4744 | |
| 199 | Y | B | 0.0000 | |
| 200 | T | B | -1.6763 | |
| 201 | C | B | 0.0000 | |
| 202 | N | B | -1.6381 | |
| 203 | V | B | 0.0000 | |
| 204 | D | B | -1.9885 | |
| 205 | H | B | 0.0000 | |
| 206 | K | B | -2.8077 | |
| 207 | P | B | -1.6500 | |
| 208 | S | B | -1.8638 | |
| 209 | N | B | -2.4474 | |
| 210 | T | B | -2.1238 | |
| 211 | K | B | -2.7334 | |
| 212 | V | B | -1.8065 | |
| 213 | D | B | -2.6726 | |
| 214 | K | B | -2.2995 | |
| 215 | R | B | -2.8629 | |
| 216 | V | B | 0.0000 | |
| 217 | E | B | -2.9673 | |
| 218 | S | B | -1.9275 | |
| 219 | K | B | -1.5612 | |
| 220 | Y | B | 0.0924 | |
| 1 | D | C | -1.6415 | |
| 2 | I | C | -0.5199 | |
| 3 | V | C | 0.4348 | |
| 4 | M | C | 0.0000 | |
| 5 | T | C | -0.7625 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -1.4036 | |
| 8 | P | C | -1.3455 | |
| 9 | D | C | -2.3697 | |
| 10 | S | C | -1.2951 | |
| 11 | L | C | -0.6632 | |
| 12 | A | C | -0.4392 | |
| 13 | V | C | -0.7936 | |
| 14 | S | C | -1.1552 | |
| 15 | L | C | -0.8088 | |
| 16 | G | C | -1.1889 | |
| 17 | E | C | -2.3368 | |
| 18 | R | C | -2.5696 | |
| 19 | A | C | 0.0000 | |
| 20 | T | C | -0.7933 | |
| 21 | I | C | 0.0000 | |
| 22 | N | C | -1.8089 | |
| 23 | C | C | 0.0000 | |
| 24 | K | C | -2.3673 | |
| 25 | S | C | 0.0000 | |
| 26 | S | C | -1.2846 | |
| 27 | E | C | -2.0684 | |
| 28 | S | C | -1.4036 | |
| 29 | V | C | 0.0000 | |
| 30 | S | C | -0.5722 | |
| 31 | N | C | 0.0000 | |
| 32 | D | C | 0.0000 | |
| 33 | V | C | 0.0000 | |
| 34 | A | C | 0.0000 | |
| 35 | W | C | 0.0000 | |
| 36 | Y | C | 0.0000 | |
| 37 | Q | C | -0.7358 | |
| 38 | Q | C | 0.0000 | |
| 39 | K | C | -1.3750 | |
| 40 | P | C | -1.1410 | |
| 41 | G | C | -1.4610 | |
| 42 | Q | C | -2.0296 | |
| 43 | P | C | -1.4204 | |
| 44 | P | C | 0.0000 | |
| 45 | K | C | -1.3483 | |
| 46 | L | C | 0.0000 | |
| 47 | L | C | 0.0000 | |
| 48 | I | C | 0.0000 | |
| 49 | N | C | 0.0000 | |
| 50 | Y | C | 0.0000 | |
| 51 | A | C | 0.0000 | |
| 52 | F | C | -0.3258 | |
| 53 | H | C | -0.5399 | |
| 54 | R | C | -1.1624 | |
| 55 | F | C | -0.7231 | |
| 56 | T | C | -0.7136 | |
| 57 | G | C | -0.8611 | |
| 58 | V | C | 0.0000 | |
| 59 | P | C | -1.2188 | |
| 60 | D | C | -2.2479 | |
| 61 | R | C | 0.0000 | |
| 62 | F | C | 0.0000 | |
| 63 | S | C | -0.6667 | |
| 64 | G | C | 0.0000 | |
| 65 | S | C | -0.5168 | |
| 66 | G | C | -0.7583 | |
| 67 | Y | C | -0.1508 | |
| 68 | G | C | -1.0339 | |
| 69 | T | C | -1.9890 | |
| 70 | D | C | -2.5488 | |
| 71 | F | C | 0.0000 | |
| 72 | T | C | -0.9811 | |
| 73 | L | C | 0.0000 | |
| 74 | T | C | -0.6169 | |
| 75 | I | C | 0.0000 | |
| 76 | S | C | -1.5362 | |
| 77 | S | C | -1.5597 | |
| 78 | L | C | 0.0000 | |
| 79 | Q | C | -1.0644 | |
| 80 | A | C | -1.4429 | |
| 81 | E | C | -1.8342 | |
| 82 | D | C | 0.0000 | |
| 83 | V | C | 0.0000 | |
| 84 | A | C | 0.0000 | |
| 85 | V | C | -0.5618 | |
| 86 | Y | C | 0.0000 | |
| 87 | Y | C | 0.0000 | |
| 88 | C | C | 0.0000 | |
| 89 | H | C | 0.0000 | |
| 90 | Q | C | 0.0000 | |
| 91 | A | C | 0.0000 | |
| 92 | Y | C | -0.3224 | |
| 93 | S | C | -0.5768 | |
| 94 | S | C | -0.6687 | |
| 95 | P | C | 0.0000 | |
| 96 | Y | C | 0.0000 | |
| 97 | T | C | -0.3295 | |
| 98 | F | C | 0.0000 | |
| 99 | G | C | -0.6555 | |
| 100 | Q | C | -1.8454 | |
| 101 | G | C | 0.0000 | |
| 102 | T | C | 0.0000 | |
| 103 | K | C | -1.3978 | |
| 104 | L | C | 0.0000 | |
| 105 | E | C | -0.8840 | |
| 106 | I | C | 0.0000 | |
| 107 | K | C | -1.4105 | |
| 108 | R | C | -0.8243 | |
| 109 | T | C | -0.3832 | |
| 110 | V | C | 0.4669 | |
| 111 | A | C | 0.2118 | |
| 112 | A | C | -0.0925 | |
| 113 | P | C | 0.0000 | |
| 114 | S | C | -0.1207 | |
| 115 | V | C | 0.0000 | |
| 116 | F | C | 0.1848 | |
| 117 | I | C | 0.1640 | |
| 118 | F | C | 0.0000 | |
| 119 | P | C | -0.4371 | |
| 120 | P | C | -0.8649 | |
| 121 | S | C | -1.8855 | |
| 122 | D | C | -3.0555 | |
| 123 | E | C | -3.1264 | |
| 124 | Q | C | 0.0000 | |
| 125 | L | C | -2.4048 | |
| 126 | K | C | -2.9397 | |
| 127 | S | C | -1.8061 | |
| 128 | G | C | -1.1972 | |
| 129 | T | C | -0.8582 | |
| 130 | A | C | 0.0000 | |
| 131 | S | C | 0.0000 | |
| 132 | V | C | 0.0000 | |
| 133 | V | C | 0.0000 | |
| 134 | C | C | 0.0000 | |
| 135 | L | C | 0.0000 | |
| 136 | L | C | 0.0000 | |
| 137 | N | C | 0.0000 | |
| 138 | N | C | -0.8153 | |
| 139 | F | C | 0.0000 | |
| 140 | Y | C | 0.0000 | |
| 141 | P | C | -1.7379 | |
| 142 | R | C | -3.1206 | |
| 143 | E | C | -3.2485 | |
| 144 | A | C | -2.4063 | |
| 145 | K | C | -2.6872 | |
| 146 | V | C | -1.1401 | |
| 147 | Q | C | -0.6840 | |
| 148 | W | C | 0.0000 | |
| 149 | K | C | -0.5853 | |
| 150 | V | C | 0.0000 | |
| 151 | D | C | -1.7567 | |
| 152 | N | C | -1.3262 | |
| 153 | A | C | -0.2600 | |
| 154 | L | C | 0.7336 | |
| 155 | Q | C | -0.2548 | |
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| 157 | G | C | -1.2009 | |
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| 161 | E | C | -2.1048 | |
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| 190 | K | C | -2.3617 | |
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| 193 | A | C | 0.0000 | |
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| 195 | E | C | -0.8681 | |
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| 211 | R | C | -2.0013 | |
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| 36 | T | P | -0.4502 | |
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| 41 | L | P | 0.0000 | |
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| 46 | E | P | -2.9754 | |
| 47 | G | P | -2.6395 | |
| 48 | D | P | -2.9650 | |
| 49 | N | P | -2.4437 | |
| 50 | A | P | 0.0000 | |
| 51 | T | P | -0.6125 | |
| 52 | F | P | 0.0000 | |
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| 54 | C | P | 0.0000 | |
| 55 | S | P | -0.9508 | |
| 56 | F | P | 0.0000 | |
| 57 | S | P | -1.7264 | |
| 58 | N | P | -1.6823 | |
| 59 | T | P | -1.0990 | |
| 60 | S | P | -1.2818 | |
| 61 | E | P | -2.3418 | |
| 62 | S | P | -1.0505 | |
| 63 | F | P | -0.2345 | |
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| 65 | L | P | 0.0000 | |
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| 67 | W | P | 0.0000 | |
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| 70 | M | P | -0.6408 | |
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| 73 | S | P | -1.0475 | |
| 74 | N | P | -1.3938 | |
| 75 | Q | P | -0.7945 | |
| 76 | T | P | 0.0000 | |
| 77 | D | P | 0.0000 | |
| 78 | K | P | 0.0000 | |
| 79 | L | P | 0.0000 | |
| 80 | A | P | 0.0000 | |
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| 85 | D | P | -2.1311 | |
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| 95 | F | P | -1.1110 | |
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| 97 | V | P | 0.0000 | |
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| 99 | Q | P | -1.1158 | |
| 100 | L | P | -0.9976 | |
| 101 | P | P | -1.1958 | |
| 102 | N | P | -2.0237 | |
| 103 | G | P | -2.0066 | |
| 104 | R | P | -2.7588 | |
| 105 | D | P | -1.6330 | |
| 106 | F | P | 0.0000 | |
| 107 | H | P | -0.8148 | |
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| 110 | V | P | 0.0000 | |
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| 112 | R | P | -3.1583 | |
| 113 | A | P | 0.0000 | |
| 114 | R | P | -4.0438 | |
| 115 | R | P | -4.0286 | |
| 116 | N | P | -2.8158 | |
| 117 | D | P | 0.0000 | |
| 118 | S | P | -1.1381 | |
| 119 | G | P | -0.4555 | |
| 120 | T | P | -0.4393 | |
| 121 | Y | P | 0.0000 | |
| 122 | L | P | 0.0000 | |
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| 124 | G | P | 0.0000 | |
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| 136 | E | P | -1.7473 | |
| 137 | S | P | 0.0000 | |
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| 2 | V | H | -1.0355 | |
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| 4 | L | H | 0.0000 | |
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| 9 | P | H | -0.6245 | |
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| 14 | P | H | -1.5714 | |
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| 16 | E | H | -2.0128 | |
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| 24 | V | H | 0.0000 | |
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| 26 | G | H | -1.2286 | |
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| 32 | Y | H | -0.1643 | |
| 33 | G | H | -0.1017 | |
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| 51 | I | H | 0.0000 | |
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| 54 | D | H | -1.8648 | |
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| 56 | S | H | -1.2170 | |
| 57 | Q | H | -1.2496 | mutated: TQ57H |
| 58 | N | H | -1.2395 | |
| 59 | Y | H | -1.1263 | |
| 60 | N | H | -1.2563 | |
| 61 | P | H | -1.2735 | |
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| 64 | K | H | -2.1251 | |
| 65 | S | H | -1.3032 | |
| 66 | R | H | -1.4494 | |
| 67 | V | H | 0.0000 | |
| 68 | T | H | -1.1026 | |
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| 71 | K | H | -1.5449 | |
| 72 | D | H | -2.2511 | |
| 73 | T | H | -1.6804 | |
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| 75 | K | H | -2.5689 | |
| 76 | N | H | -2.0344 | |
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| 81 | K | H | -1.4345 | |
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| 85 | V | H | 0.0000 | |
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| 87 | A | H | -0.2075 | |
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| 89 | D | H | 0.0000 | |
| 90 | T | H | 0.0320 | |
| 91 | A | H | 0.0000 | |
| 92 | V | H | 0.0202 | |
| 93 | Y | H | 0.0000 | |
| 94 | Y | H | 0.0000 | |
| 95 | C | H | 0.0000 | |
| 96 | A | H | 0.0000 | |
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| 98 | A | H | 0.0000 | |
| 99 | Y | H | -0.0541 | |
| 100 | G | H | -0.6515 | |
| 101 | N | H | -1.2020 | |
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| 103 | W | H | -0.1625 | |
| 104 | Y | H | 0.0000 | |
| 105 | I | H | 0.0000 | |
| 106 | D | H | 0.0000 | |
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| 109 | G | H | 0.0000 | |
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| 111 | G | H | -1.1473 | |
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| 114 | V | H | 0.0000 | |
| 115 | T | H | 0.0000 | |
| 116 | V | H | 0.0000 | |
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| 120 | S | H | -0.6547 | |
| 121 | T | H | -0.5820 | |
| 122 | K | H | -1.0210 | |
| 123 | G | H | -1.2964 | |
| 124 | P | H | 0.0000 | |
| 125 | S | H | -0.3774 | |
| 126 | V | H | 0.0000 | |
| 127 | F | H | 0.0000 | |
| 128 | P | H | -1.0961 | |
| 129 | L | H | 0.0000 | |
| 130 | A | H | -0.9702 | |
| 131 | P | H | 0.0000 | |
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| 141 | A | H | 0.0422 | |
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| 144 | G | H | 0.0000 | |
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| 149 | D | H | -0.3203 | |
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| 151 | F | H | 0.0000 | |
| 152 | P | H | 0.0000 | |
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| 154 | P | H | -0.7706 | |
| 155 | V | H | 0.0000 | |
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| 157 | V | H | -0.4565 | |
| 158 | S | H | -0.4521 | |
| 159 | W | H | 0.0000 | |
| 160 | N | H | -1.0168 | |
| 161 | S | H | -0.7584 | |
| 162 | G | H | -0.5550 | |
| 163 | A | H | -0.2429 | |
| 164 | L | H | -0.0694 | |
| 165 | T | H | -0.1489 | |
| 166 | S | H | -0.3962 | |
| 167 | G | H | -0.4832 | |
| 168 | V | H | 0.2101 | |
| 169 | H | H | 0.0000 | |
| 170 | T | H | -0.1346 | |
| 171 | F | H | 0.0000 | |
| 172 | P | H | -0.4120 | |
| 173 | A | H | 0.2156 | |
| 174 | V | H | 0.5353 | |
| 175 | L | H | 1.1458 | |
| 176 | Q | H | 0.2314 | |
| 177 | S | H | -0.0661 | |
| 178 | S | H | -0.2011 | |
| 179 | G | H | 0.0753 | |
| 180 | L | H | 0.1976 | |
| 181 | Y | H | 0.5160 | |
| 182 | S | H | 0.0000 | |
| 183 | L | H | 0.0000 | |
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| 185 | S | H | 0.0000 | |
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| 188 | T | H | -0.1488 | |
| 189 | V | H | 0.0000 | |
| 190 | P | H | -0.3841 | |
| 191 | S | H | -0.4065 | |
| 192 | S | H | -0.5585 | |
| 193 | S | H | -0.6467 | |
| 194 | L | H | -0.7404 | |
| 195 | G | H | -0.7791 | |
| 196 | T | H | -0.8757 | |
| 197 | K | H | -1.6293 | |
| 198 | T | H | -1.5121 | |
| 199 | Y | H | 0.0000 | |
| 200 | T | H | 0.0000 | |
| 201 | C | H | 0.0000 | |
| 202 | N | H | -1.5950 | |
| 203 | V | H | 0.0000 | |
| 204 | D | H | -1.8793 | |
| 205 | H | H | 0.0000 | |
| 206 | K | H | -2.7460 | |
| 207 | P | H | -1.5658 | |
| 208 | S | H | -1.8199 | |
| 209 | N | H | -2.4329 | |
| 210 | T | H | -2.2040 | |
| 211 | K | H | -2.7360 | |
| 212 | V | H | -1.6591 | |
| 213 | D | H | -2.5759 | |
| 214 | K | H | -2.3516 | |
| 215 | R | H | -2.9207 | |
| 216 | V | H | 0.0000 | |
| 217 | E | H | -2.8181 | |
| 218 | S | H | -1.8534 | |
| 219 | K | H | -1.9886 | |
| 1 | D | L | -1.5180 | |
| 2 | I | L | -0.3304 | |
| 3 | V | L | 0.6813 | |
| 4 | M | L | 0.0000 | |
| 5 | T | L | -0.6943 | |
| 6 | Q | L | 0.0000 | |
| 7 | S | L | -1.2008 | |
| 8 | P | L | -1.3554 | |
| 9 | D | L | -2.3182 | |
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| 22 | N | L | -0.9117 | |
| 23 | C | L | 0.0000 | |
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| 29 | V | L | 0.0000 | |
| 30 | S | L | -0.1623 | |
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| 32 | D | L | 0.0000 | |
| 33 | V | L | 0.0000 | |
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| 50 | Y | L | 0.0000 | |
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| 58 | V | L | 0.0000 | |
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| 60 | D | L | -1.0844 | |
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| 68 | G | L | -0.5650 | |
| 69 | T | L | -1.3571 | |
| 70 | D | L | -1.5819 | |
| 71 | F | L | 0.0000 | |
| 72 | T | L | -0.5391 | |
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| 75 | I | L | 0.0000 | |
| 76 | S | L | -1.6688 | |
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| 79 | Q | L | -1.3051 | |
| 80 | A | L | -1.6788 | |
| 81 | E | L | -2.4728 | |
| 82 | D | L | 0.0000 | |
| 83 | V | L | -1.3238 | |
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| 89 | H | L | 0.0000 | |
| 90 | Q | L | 0.0000 | |
| 91 | A | L | 0.0000 | |
| 92 | Y | L | -0.1884 | |
| 93 | S | L | -0.4487 | |
| 94 | S | L | -0.5678 | |
| 95 | P | L | 0.0000 | |
| 96 | Y | L | 0.0000 | |
| 97 | T | L | -0.1272 | |
| 98 | F | L | 0.0000 | |
| 99 | G | L | 0.0000 | |
| 100 | Q | L | -1.3614 | |
| 101 | G | L | 0.0000 | |
| 102 | T | L | 0.0000 | |
| 103 | K | L | -2.0024 | |
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| 105 | E | L | -1.4585 | |
| 106 | I | L | 0.0000 | |
| 107 | K | L | -1.6182 | |
| 108 | R | L | -0.8870 | |
| 109 | T | L | 0.3185 | |
| 110 | V | L | 1.2971 | |
| 111 | A | L | 0.5532 | |
| 112 | A | L | 0.2036 | |
| 113 | P | L | 0.0000 | |
| 114 | S | L | -0.0648 | |
| 115 | V | L | 0.0000 | |
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| 118 | F | L | 0.0000 | |
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| 128 | G | L | -1.2558 | |
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| 130 | A | L | 0.0000 | |
| 131 | S | L | 0.0000 | |
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| 156 | S | L | -0.4612 | |
| 157 | G | L | -0.9652 | |
| 158 | N | L | -0.9117 | |
| 159 | S | L | -1.1447 | |
| 160 | Q | L | -1.3684 | |
| 161 | E | L | -1.3498 | |
| 162 | S | L | -0.5611 | |
| 163 | V | L | -0.7147 | |
| 164 | T | L | -1.1082 | |
| 165 | E | L | -2.3077 | |
| 166 | Q | L | -2.0944 | |
| 167 | D | L | -1.8282 | |
| 168 | S | L | -2.2488 | |
| 169 | K | L | -2.7111 | |
| 170 | D | L | -2.0268 | |
| 171 | S | L | 0.0000 | |
| 172 | T | L | 0.0000 | |
| 173 | Y | L | -1.2842 | |
| 174 | S | L | 0.0000 | |
| 175 | L | L | 0.0000 | |
| 176 | S | L | 0.0000 | |
| 177 | S | L | 0.0000 | |
| 178 | T | L | -0.6139 | |
| 179 | L | L | 0.0000 | |
| 180 | T | L | -0.4372 | |
| 181 | L | L | -0.7208 | |
| 182 | S | L | -1.1982 | |
| 183 | K | L | -2.3024 | |
| 184 | A | L | -2.0001 | |
| 185 | D | L | -2.5507 | |
| 186 | Y | L | 0.0000 | |
| 187 | E | L | -3.9217 | |
| 188 | K | L | -3.8307 | |
| 189 | H | L | -3.4594 | |
| 190 | K | L | -3.7311 | |
| 191 | V | L | -2.2647 | |
| 192 | Y | L | 0.0000 | |
| 193 | A | L | 0.0000 | |
| 194 | C | L | 0.0000 | |
| 195 | E | L | -0.7372 | |
| 196 | V | L | 0.0000 | |
| 197 | T | L | -1.0448 | |
| 198 | H | L | 0.0000 | |
| 199 | Q | L | -1.6310 | |
| 200 | G | L | -0.1831 | |
| 201 | L | L | -0.0884 | |
| 202 | S | L | -0.3868 | |
| 203 | S | L | -0.3780 | |
| 204 | P | L | -0.5433 | |
| 205 | V | L | 0.0015 | |
| 206 | T | L | -0.4814 | |
| 207 | K | L | -0.6856 | |
| 208 | S | L | -0.8318 | |
| 209 | F | L | -1.1324 | |
| 210 | N | L | -2.6259 | |
| 211 | R | L | -3.4619 |
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 | -0.8052 | 2.1108 | View | CSV | PDB |
| 4.5 | -0.8508 | 2.0639 | View | CSV | PDB |
| 5.0 | -0.9054 | 1.9934 | View | CSV | PDB |
| 5.5 | -0.9583 | 1.9111 | View | CSV | PDB |
| 6.0 | -0.998 | 1.8352 | View | CSV | PDB |
| 6.5 | -1.0157 | 1.7839 | View | CSV | PDB |
| 7.0 | -1.0103 | 1.7589 | View | CSV | PDB |
| 7.5 | -0.9887 | 1.7382 | View | CSV | PDB |
| 8.0 | -0.9579 | 1.7333 | View | CSV | PDB |
| 8.5 | -0.9207 | 1.7316 | View | CSV | PDB |
| 9.0 | -0.8773 | 1.7311 | 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