| Chain sequence(s) | DIQMTQSPSSLSASVGDRVTITCRASQDVNTAVAWYQQKPGKAPKLLIYSASFLYSGVPSRFSGSRSGTDFTLTISSLQPEDFATYYCQQHYTTPPTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGECEVQLVESGGGLVQPGGSLRLSCAASGFNIKDTYIHWVRQAPGKGLEWVARIYPTNGYTRYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCSRWGGDGFYAMDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[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 (00:04:47)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b1fcbd3dd93a3/tmp/folded.pdb (00:04:47)
[INFO] Main: Simulation completed successfully. (00:06:44)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | D | A | -2.0051 | |
| 2 | I | A | -1.6879 | |
| 3 | Q | A | -2.1123 | |
| 4 | M | A | 0.0000 | |
| 5 | T | A | -1.3229 | |
| 6 | Q | A | 0.0000 | |
| 7 | S | A | -0.6104 | |
| 8 | P | A | -0.6780 | |
| 9 | S | A | -1.0407 | |
| 10 | S | A | -0.7239 | |
| 11 | L | A | -0.6273 | |
| 12 | S | A | -1.2909 | |
| 13 | A | A | -1.2992 | |
| 14 | S | A | -0.9972 | |
| 15 | V | A | 0.2941 | |
| 16 | G | A | -0.7278 | |
| 17 | D | A | -1.8130 | |
| 18 | R | A | -2.3856 | |
| 19 | V | A | 0.0000 | |
| 20 | T | A | -0.6112 | |
| 21 | I | A | 0.0000 | |
| 22 | T | A | -0.7981 | |
| 23 | C | A | 0.0000 | |
| 24 | R | A | -2.6935 | |
| 25 | A | A | -2.4101 | |
| 26 | S | A | -2.2453 | |
| 27 | Q | A | -2.9579 | |
| 28 | D | A | -2.9124 | |
| 29 | V | A | 0.0000 | |
| 30 | N | A | -2.0296 | |
| 31 | T | A | -1.1982 | |
| 32 | A | A | -0.0674 | |
| 33 | V | A | 0.0000 | |
| 34 | A | A | 0.0000 | |
| 35 | W | A | 0.0000 | |
| 36 | Y | A | 0.0000 | |
| 37 | Q | A | -0.8945 | |
| 38 | Q | A | 0.0000 | |
| 39 | K | A | -2.0357 | |
| 40 | P | A | -1.5499 | |
| 41 | G | A | -1.7888 | |
| 42 | K | A | -2.5210 | |
| 43 | A | A | -1.7363 | |
| 44 | P | A | 0.0000 | |
| 45 | K | A | -1.5456 | |
| 46 | L | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | I | A | 0.0000 | |
| 49 | Y | A | 1.1498 | |
| 50 | S | A | 0.3550 | |
| 51 | A | A | 0.0000 | |
| 52 | S | A | 0.5214 | |
| 53 | F | A | 2.2223 | |
| 54 | L | A | 1.5720 | |
| 55 | Y | A | 1.0381 | |
| 56 | S | A | 0.1828 | |
| 57 | G | A | -0.3111 | |
| 58 | V | A | 0.0692 | |
| 59 | P | A | -0.2484 | |
| 60 | S | A | -0.3134 | |
| 61 | R | A | -0.7018 | |
| 62 | F | A | 0.0000 | |
| 63 | S | A | 0.0438 | |
| 64 | G | A | -0.2627 | |
| 65 | S | A | -1.1397 | |
| 66 | R | A | -2.4934 | |
| 67 | S | A | -1.6467 | |
| 68 | G | A | -1.8875 | |
| 69 | T | A | -2.3891 | |
| 70 | D | A | -1.9742 | |
| 71 | F | A | 0.0000 | |
| 72 | T | A | -0.9593 | |
| 73 | L | A | 0.0000 | |
| 74 | T | A | -0.6396 | |
| 75 | I | A | 0.0000 | |
| 76 | S | A | -1.3062 | |
| 77 | S | A | -0.9981 | |
| 78 | L | A | 0.0000 | |
| 79 | Q | A | -0.9901 | |
| 80 | P | A | -1.6017 | |
| 81 | E | A | -2.4868 | |
| 82 | D | A | 0.0000 | |
| 83 | F | A | 0.0000 | |
| 84 | A | A | 0.0000 | |
| 85 | T | A | -1.1615 | |
| 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 | H | A | 0.3290 | |
| 92 | Y | A | 0.4866 | |
| 93 | T | A | 0.1702 | |
| 94 | T | A | -0.3580 | |
| 95 | P | A | -0.8866 | |
| 96 | P | A | 0.0000 | |
| 97 | T | A | -0.8235 | |
| 98 | F | A | 0.0000 | |
| 99 | G | A | -1.5105 | |
| 100 | Q | A | -1.8753 | |
| 101 | G | A | 0.0000 | |
| 102 | T | A | 0.0000 | |
| 103 | K | A | -2.0616 | |
| 104 | V | A | 0.0000 | |
| 105 | E | A | -1.6476 | |
| 106 | I | A | 0.0000 | |
| 107 | K | A | -1.9926 | |
| 108 | R | A | -1.8415 | |
| 109 | T | A | -0.4133 | |
| 110 | V | A | 0.6623 | |
| 111 | A | A | 0.0676 | |
| 112 | A | A | 0.2160 | |
| 113 | P | A | 0.1435 | |
| 114 | S | A | -0.0160 | |
| 115 | V | A | 0.3062 | |
| 116 | F | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | F | A | 0.0000 | |
| 119 | P | A | -0.3279 | |
| 120 | P | A | 0.0000 | |
| 121 | S | A | -1.5881 | |
| 122 | D | A | -2.9450 | |
| 123 | E | A | -3.2242 | |
| 124 | Q | A | 0.0000 | |
| 125 | L | A | -2.0003 | |
| 126 | K | A | -2.9001 | |
| 127 | S | A | -1.8662 | |
| 128 | G | A | -1.2802 | |
| 129 | T | A | -1.0110 | |
| 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 | -0.1770 | |
| 138 | N | A | -0.5839 | |
| 139 | F | A | 0.0000 | |
| 140 | Y | A | -1.0109 | |
| 141 | P | A | -1.6786 | |
| 142 | R | A | -3.0377 | |
| 143 | E | A | -3.3465 | |
| 144 | A | A | -2.4100 | |
| 145 | K | A | -2.6418 | |
| 146 | V | A | -1.0334 | |
| 147 | Q | A | -0.4274 | |
| 148 | W | A | 0.0000 | |
| 149 | K | A | -1.1374 | |
| 150 | V | A | 0.0000 | |
| 151 | D | A | -2.7064 | |
| 152 | N | A | -1.9305 | |
| 153 | A | A | -0.6408 | |
| 154 | L | A | 0.6872 | |
| 155 | Q | A | -0.1370 | |
| 156 | S | A | -0.4918 | |
| 157 | G | A | -0.8554 | |
| 158 | N | A | -1.1413 | |
| 159 | S | A | -1.2494 | |
| 160 | Q | A | -1.5385 | |
| 161 | E | A | -2.0211 | |
| 162 | S | A | -0.8674 | |
| 163 | V | A | -0.7159 | |
| 164 | T | A | -1.0810 | |
| 165 | E | A | -2.2062 | |
| 166 | Q | A | 0.0000 | |
| 167 | D | A | -2.1452 | |
| 168 | S | A | -2.3655 | |
| 169 | K | A | -2.8010 | |
| 170 | D | A | -2.1901 | |
| 171 | S | A | 0.0000 | |
| 172 | T | A | 0.0000 | |
| 173 | Y | A | -1.3247 | |
| 174 | S | A | 0.0000 | |
| 175 | L | A | 0.0000 | |
| 176 | S | A | 0.0000 | |
| 177 | S | A | 0.0000 | |
| 178 | T | A | 0.0000 | |
| 179 | L | A | 0.0000 | |
| 180 | T | A | -0.3932 | |
| 181 | L | A | -1.0261 | |
| 182 | S | A | -1.4905 | |
| 183 | K | A | -2.7958 | |
| 184 | A | A | -2.2492 | |
| 185 | D | A | -3.3861 | |
| 186 | Y | A | 0.0000 | |
| 187 | E | A | -4.0165 | |
| 188 | K | A | -3.9226 | |
| 189 | H | A | -3.1336 | |
| 190 | K | A | -3.1205 | |
| 191 | V | A | -1.7043 | |
| 192 | Y | A | 0.0000 | |
| 193 | A | A | 0.0000 | |
| 194 | C | A | 0.0000 | |
| 195 | E | A | -0.5435 | |
| 196 | V | A | 0.0000 | |
| 197 | T | A | -0.9851 | |
| 198 | H | A | 0.0000 | |
| 199 | Q | A | -1.8238 | |
| 200 | G | A | -0.5830 | |
| 201 | L | A | 0.0031 | |
| 202 | S | A | -0.3133 | |
| 203 | S | A | -0.1657 | |
| 204 | P | A | -0.0915 | |
| 205 | V | A | 0.9186 | |
| 206 | T | A | -0.0407 | |
| 207 | K | A | -0.7537 | |
| 208 | S | A | -0.8876 | |
| 209 | F | A | -0.9955 | |
| 210 | N | A | -1.3620 | |
| 211 | R | A | -1.8485 | |
| 212 | G | A | -2.0279 | |
| 213 | E | A | -2.0710 | |
| 214 | C | A | -0.6832 | |
| 1 | E | B | -2.1781 | |
| 2 | V | B | -1.4387 | |
| 3 | Q | B | -1.3152 | |
| 4 | L | B | -0.0620 | |
| 5 | V | B | 1.1283 | |
| 6 | E | B | 0.1388 | |
| 7 | S | B | -0.2704 | |
| 8 | G | B | -0.6581 | |
| 9 | G | B | -0.2477 | |
| 10 | G | B | -0.2229 | |
| 11 | L | B | -0.1697 | |
| 12 | V | B | -0.6777 | |
| 13 | Q | B | -1.7126 | |
| 14 | P | B | -1.9376 | |
| 15 | G | B | -1.5706 | |
| 16 | G | B | -1.2760 | |
| 17 | S | B | -1.0870 | |
| 18 | L | B | -0.9239 | |
| 19 | R | B | -1.6223 | |
| 20 | L | B | 0.0000 | |
| 21 | S | B | -0.2272 | |
| 22 | C | B | 0.0000 | |
| 23 | A | B | 0.0597 | |
| 24 | A | B | -0.4681 | |
| 25 | S | B | -0.9544 | |
| 26 | G | B | -1.5797 | |
| 27 | F | B | -1.5711 | |
| 28 | N | B | -2.2946 | |
| 29 | I | B | 0.0000 | |
| 30 | K | B | -3.2069 | |
| 31 | D | B | -3.1087 | |
| 32 | T | B | 0.0000 | |
| 33 | Y | B | -0.5362 | |
| 34 | I | B | 0.0000 | |
| 35 | H | B | 0.0000 | |
| 36 | W | B | 0.0000 | |
| 37 | V | B | 0.0000 | |
| 38 | R | B | -0.8966 | |
| 39 | Q | B | -1.0946 | |
| 40 | A | B | -1.4848 | |
| 41 | P | B | -1.2147 | |
| 42 | G | B | -1.4594 | |
| 43 | K | B | -2.5794 | |
| 44 | G | B | -2.0187 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -2.2105 | |
| 47 | W | B | 0.0000 | |
| 48 | V | B | 0.0000 | |
| 49 | A | B | 0.0000 | |
| 50 | R | B | -0.5280 | |
| 51 | I | B | 0.0000 | |
| 52 | Y | B | -0.4549 | |
| 53 | P | B | 0.0000 | |
| 54 | T | B | -1.4923 | |
| 55 | N | B | -1.2581 | |
| 56 | G | B | -0.3243 | |
| 57 | Y | B | 0.4860 | |
| 58 | T | B | -0.3500 | |
| 59 | R | B | -1.6038 | |
| 60 | Y | B | -1.6529 | |
| 61 | A | B | -1.9446 | |
| 62 | D | B | -2.6549 | |
| 63 | S | B | -1.6631 | |
| 64 | V | B | 0.0000 | |
| 65 | K | B | -2.8027 | |
| 66 | G | B | -1.7424 | |
| 67 | R | B | -1.2714 | |
| 68 | F | B | 0.0000 | |
| 69 | T | B | -0.9640 | |
| 70 | I | B | 0.0000 | |
| 71 | S | B | -0.1717 | |
| 72 | A | B | -0.5927 | |
| 73 | D | B | -1.4859 | |
| 74 | T | B | -1.9877 | |
| 75 | S | B | -1.5987 | |
| 76 | K | B | -2.0501 | |
| 77 | N | B | -1.8465 | |
| 78 | T | B | 0.0000 | |
| 79 | A | B | 0.0000 | |
| 80 | Y | B | -0.4600 | |
| 81 | L | B | 0.0000 | |
| 82 | Q | B | -1.1348 | |
| 83 | M | B | 0.0000 | |
| 84 | N | B | -1.4224 | |
| 85 | S | B | -1.4116 | |
| 86 | L | B | 0.0000 | |
| 87 | R | B | -2.8239 | |
| 88 | A | B | -2.0329 | |
| 89 | E | B | -2.4296 | |
| 90 | D | B | 0.0000 | |
| 91 | T | B | -0.8211 | |
| 92 | A | B | 0.0000 | |
| 93 | V | B | 0.0787 | |
| 94 | Y | B | 0.0000 | |
| 95 | Y | B | 0.0000 | |
| 96 | C | B | 0.0000 | |
| 97 | S | B | 0.0000 | |
| 98 | R | B | -0.0562 | |
| 99 | W | B | 0.0000 | |
| 100 | G | B | -0.7114 | |
| 101 | G | B | -1.6270 | |
| 102 | D | B | -2.0958 | |
| 103 | G | B | -1.0701 | |
| 104 | F | B | -0.2413 | |
| 105 | Y | B | 0.0646 | |
| 106 | A | B | 0.0000 | |
| 107 | M | B | 0.0000 | |
| 108 | D | B | -0.1708 | |
| 109 | Y | B | -0.3384 | |
| 110 | W | B | 0.0000 | |
| 111 | G | B | 0.0000 | |
| 112 | Q | B | -1.3840 | |
| 113 | G | B | -0.7057 | |
| 114 | T | B | -0.0642 | |
| 115 | L | B | 0.2929 | |
| 116 | V | B | 0.0000 | |
| 117 | T | B | 0.0000 | |
| 118 | V | B | 0.0000 | |
| 119 | S | B | -1.0147 | |
| 120 | S | B | -0.8148 | |
| 121 | A | B | -0.6081 | |
| 122 | S | B | -0.7432 | |
| 123 | T | B | -1.1645 | |
| 124 | K | B | -1.8685 | |
| 125 | G | B | -1.8717 | |
| 126 | P | B | 0.0000 | |
| 127 | S | B | -0.4763 | |
| 128 | V | B | -0.6168 | |
| 129 | F | B | 0.0000 | |
| 130 | P | B | -1.2171 | |
| 131 | L | B | 0.0000 | |
| 132 | A | B | -0.8739 | |
| 133 | P | B | -0.8244 | |
| 134 | S | B | -0.9938 | |
| 135 | S | B | -1.1648 | |
| 136 | K | B | -1.9680 | |
| 137 | S | B | 0.0000 | |
| 138 | T | B | -0.8818 | |
| 139 | S | B | -0.7321 | |
| 140 | G | B | -0.8399 | |
| 141 | G | B | -0.9287 | |
| 142 | T | B | -0.6513 | |
| 143 | A | B | 0.0000 | |
| 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 | -0.5915 | |
| 151 | D | B | -1.0023 | |
| 152 | Y | B | 0.0000 | |
| 153 | F | B | 0.0000 | |
| 154 | P | B | 0.0000 | |
| 155 | E | B | -0.6317 | |
| 156 | P | B | -0.7556 | |
| 157 | V | B | 0.0000 | |
| 158 | T | B | -0.6883 | |
| 159 | V | B | -0.4578 | |
| 160 | S | B | -0.4171 | |
| 161 | W | B | 0.0000 | |
| 162 | N | B | -0.5860 | |
| 163 | S | B | -0.5377 | |
| 164 | G | B | -0.2829 | |
| 165 | A | B | 0.2066 | |
| 166 | L | B | 1.1335 | |
| 167 | T | B | 0.4397 | |
| 168 | S | B | 0.2532 | |
| 169 | G | B | 0.0387 | |
| 170 | V | B | 0.4726 | |
| 171 | H | B | -0.1969 | |
| 172 | T | B | -0.0826 | |
| 173 | F | B | 0.0000 | |
| 174 | P | B | -0.2518 | |
| 175 | A | B | 0.1678 | |
| 176 | V | B | 0.1317 | |
| 177 | L | B | 0.4314 | |
| 178 | Q | B | -0.3273 | |
| 179 | S | B | -0.3699 | |
| 180 | S | B | -0.3440 | |
| 181 | G | B | -0.1721 | |
| 182 | L | B | 0.0000 | |
| 183 | Y | B | 0.0643 | |
| 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 | -0.1342 | |
| 191 | V | B | -0.0875 | |
| 192 | P | B | -0.5538 | |
| 193 | S | B | -0.7092 | |
| 194 | S | B | -0.6212 | |
| 195 | S | B | -0.5988 | |
| 196 | L | B | -0.7903 | |
| 197 | G | B | -1.1045 | |
| 198 | T | B | -0.8372 | |
| 199 | Q | B | -1.4613 | |
| 200 | T | B | -1.3712 | |
| 201 | Y | B | -1.0243 | |
| 202 | I | B | -1.4284 | |
| 203 | C | B | 0.0000 | |
| 204 | N | B | -1.8473 | |
| 205 | V | B | 0.0000 | |
| 206 | N | B | -2.0617 | |
| 207 | H | B | 0.0000 | |
| 208 | K | B | -2.8277 | |
| 209 | P | B | -1.6972 | |
| 210 | S | B | -2.0554 | |
| 211 | N | B | -2.6163 | |
| 212 | T | B | -2.4037 | |
| 213 | K | B | -2.7936 | |
| 214 | V | B | -1.8906 | |
| 215 | D | B | -2.7608 | |
| 216 | K | B | -2.4359 | |
| 217 | K | B | -2.7032 | |
| 218 | V | B | 0.0000 | |
| 219 | E | B | -2.5555 | |
| 220 | P | B | -1.3994 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.8177 | 3.7727 | View | CSV | PDB |
| 4.5 | -0.8672 | 3.7727 | View | CSV | PDB |
| 5.0 | -0.9251 | 3.7727 | View | CSV | PDB |
| 5.5 | -0.9801 | 3.7727 | View | CSV | PDB |
| 6.0 | -1.0195 | 3.7727 | View | CSV | PDB |
| 6.5 | -1.0333 | 3.7727 | View | CSV | PDB |
| 7.0 | -1.0216 | 3.7727 | View | CSV | PDB |
| 7.5 | -0.9933 | 3.7727 | View | CSV | PDB |
| 8.0 | -0.9557 | 3.7727 | View | CSV | PDB |
| 8.5 | -0.911 | 3.7725 | View | CSV | PDB |
| 9.0 | -0.8586 | 3.7722 | 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