| Chain sequence(s) |
A: TPGIVIPPQEQITQHGSPYGRCANKTRALTVAELRGSGDLQEYLRHVTRGWSIFALYDGTYLGGEYGGVIKDGTPGGAFDLKTTFCIMTTRNTGQPATDHYYSNVTATRLLSSTNSRLCAVFVRSGQPVIGACTSPYDGKYVSKYEELKKKLEEVYVAGISVRVHVSKEEQYYDYEDATFETYALTGISICNPGSSLC
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | No |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | Yes |
| 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] FoldX: Starting FoldX energy minimization (00:00:00)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:01:27)
[INFO] AutoMut: Residue number 53 from chain A and a score of 1.237 omitted from automated
mutation (excluded by the user). (00:01:28)
[INFO] AutoMut: Residue number 79 from chain A and a score of 1.049 omitted from automated
mutation (excluded by the user). (00:01:28)
[INFO] AutoMut: Residue number 197 from chain A and a score of 0.966 (leucine) selected for
automated mutation (00:01:28)
[INFO] AutoMut: Residue number 157 from chain A and a score of 0.863 (valine) selected for
automated mutation (00:01:28)
[INFO] AutoMut: Residue number 137 from chain A and a score of 0.768 (tyrosine) selected
for automated mutation (00:01:28)
[INFO] AutoMut: Residue number 101 from chain A and a score of 0.696 (tyrosine) selected
for automated mutation (00:01:28)
[INFO] AutoMut: Residue number 57 from chain A and a score of 0.677 omitted from automated
mutation (excluded by the user). (00:01:28)
[INFO] AutoMut: Residue number 19 from chain A and a score of 0.548 omitted from automated
mutation (excluded by the user). (00:01:28)
[INFO] AutoMut: Residue number 62 from chain A and a score of 0.504 omitted from automated
mutation (excluded by the user). (00:01:28)
[INFO] AutoMut: Residue number 69 from chain A and a score of 0.501 omitted from automated
mutation (excluded by the user). (00:01:28)
[INFO] AutoMut: Residue number 190 from chain A and a score of 0.463 (isoleucine) selected
for automated mutation (00:01:28)
[INFO] AutoMut: Residue number 51 from chain A and a score of 0.434 omitted from automated
mutation (excluded by the user). (00:01:28)
[INFO] AutoMut: Residue number 4 from chain A and a score of 0.431 omitted from automated
mutation (excluded by the user). (00:01:28)
[INFO] AutoMut: Residue number 5 from chain A and a score of 0.419 omitted from automated
mutation (excluded by the user). (00:01:28)
[INFO] AutoMut: Residue number 160 from chain A and a score of 0.401 (isoleucine) selected
for automated mutation (00:01:28)
[INFO] AutoMut: Mutating residue number 197 from chain A (leucine) into glutamic acid (00:01:28)
[INFO] AutoMut: Mutating residue number 197 from chain A (leucine) into aspartic acid (00:01:28)
[INFO] AutoMut: Mutating residue number 157 from chain A (valine) into glutamic acid (00:01:28)
[INFO] AutoMut: Mutating residue number 197 from chain A (leucine) into arginine (00:01:34)
[INFO] AutoMut: Mutating residue number 197 from chain A (leucine) into lysine (00:01:35)
[INFO] AutoMut: Mutating residue number 157 from chain A (valine) into lysine (00:01:35)
[INFO] AutoMut: Mutating residue number 157 from chain A (valine) into aspartic acid (00:01:44)
[INFO] AutoMut: Mutating residue number 137 from chain A (tyrosine) into glutamic acid (00:01:44)
[INFO] AutoMut: Mutating residue number 157 from chain A (valine) into arginine (00:01:51)
[INFO] AutoMut: Mutating residue number 137 from chain A (tyrosine) into aspartic acid (00:01:56)
[INFO] AutoMut: Mutating residue number 137 from chain A (tyrosine) into lysine (00:01:58)
[INFO] AutoMut: Mutating residue number 101 from chain A (tyrosine) into glutamic acid (00:02:00)
[INFO] AutoMut: Mutating residue number 137 from chain A (tyrosine) into arginine (00:02:05)
[INFO] AutoMut: Mutating residue number 101 from chain A (tyrosine) into lysine (00:02:07)
[INFO] AutoMut: Mutating residue number 101 from chain A (tyrosine) into aspartic acid (00:02:15)
[INFO] AutoMut: Mutating residue number 190 from chain A (isoleucine) into glutamic acid (00:02:20)
[INFO] AutoMut: Mutating residue number 101 from chain A (tyrosine) into arginine (00:02:22)
[INFO] AutoMut: Mutating residue number 190 from chain A (isoleucine) into aspartic acid (00:02:29)
[INFO] AutoMut: Mutating residue number 190 from chain A (isoleucine) into arginine (00:02:36)
[INFO] AutoMut: Mutating residue number 160 from chain A (isoleucine) into glutamic acid (00:02:37)
[INFO] AutoMut: Mutating residue number 190 from chain A (isoleucine) into lysine (00:02:41)
[INFO] AutoMut: Mutating residue number 160 from chain A (isoleucine) into lysine (00:02:45)
[INFO] AutoMut: Mutating residue number 160 from chain A (isoleucine) into aspartic acid (00:03:01)
[INFO] AutoMut: Mutating residue number 160 from chain A (isoleucine) into arginine (00:03:07)
[INFO] AutoMut: Effect of mutation residue number 197 from chain A (leucine) into glutamic
acid: Energy difference: -0.1175 kcal/mol, Difference in average score from
the base case: -0.0547 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 197 from chain A (leucine) into lysine:
Energy difference: -0.1175 kcal/mol, Difference in average score from the
base case: -0.0526 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 197 from chain A (leucine) into aspartic
acid: Energy difference: -0.4265 kcal/mol, Difference in average score from
the base case: -0.0541 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 197 from chain A (leucine) into arginine:
Energy difference: -0.2030 kcal/mol, Difference in average score from the
base case: -0.0547 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 157 from chain A (valine) into glutamic
acid: Energy difference: 0.0354 kcal/mol, Difference in average score from
the base case: -0.0609 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 157 from chain A (valine) into lysine:
Energy difference: -0.4460 kcal/mol, Difference in average score from the
base case: -0.0552 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 157 from chain A (valine) into aspartic
acid: Energy difference: 0.3512 kcal/mol, Difference in average score from
the base case: -0.0660 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 157 from chain A (valine) into arginine:
Energy difference: -0.5317 kcal/mol, Difference in average score from the
base case: -0.0583 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 137 from chain A (tyrosine) into glutamic
acid: Energy difference: 0.1599 kcal/mol, Difference in average score from
the base case: -0.0370 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 137 from chain A (tyrosine) into lysine:
Energy difference: 0.6036 kcal/mol, Difference in average score from the
base case: -0.0487 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 137 from chain A (tyrosine) into aspartic
acid: Energy difference: 1.0312 kcal/mol, Difference in average score from
the base case: -0.0556 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 137 from chain A (tyrosine) into
arginine: Energy difference: 0.3307 kcal/mol, Difference in average score
from the base case: -0.0592 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 101 from chain A (tyrosine) into glutamic
acid: Energy difference: 0.7291 kcal/mol, Difference in average score from
the base case: -0.0573 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 101 from chain A (tyrosine) into lysine:
Energy difference: 0.5084 kcal/mol, Difference in average score from the
base case: -0.0539 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 101 from chain A (tyrosine) into aspartic
acid: Energy difference: 2.3330 kcal/mol, Difference in average score from
the base case: -0.0577 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 101 from chain A (tyrosine) into
arginine: Energy difference: -0.0651 kcal/mol, Difference in average score
from the base case: -0.0694 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 190 from chain A (isoleucine) into
glutamic acid: Energy difference: 1.2667 kcal/mol, Difference in average
score from the base case: -0.0493 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 190 from chain A (isoleucine) into
lysine: Energy difference: 0.6567 kcal/mol, Difference in average score
from the base case: -0.0481 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 190 from chain A (isoleucine) into
aspartic acid: Energy difference: 2.1892 kcal/mol, Difference in average
score from the base case: -0.0486 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 190 from chain A (isoleucine) into
arginine: Energy difference: -0.9197 kcal/mol, Difference in average score
from the base case: -0.0361 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 160 from chain A (isoleucine) into
glutamic acid: Energy difference: 1.1778 kcal/mol, Difference in average
score from the base case: -0.0245 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 160 from chain A (isoleucine) into
lysine: Energy difference: -0.0064 kcal/mol, Difference in average score
from the base case: -0.0272 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 160 from chain A (isoleucine) into
aspartic acid: Energy difference: 0.6241 kcal/mol, Difference in average
score from the base case: -0.0241 (00:03:17)
[INFO] AutoMut: Effect of mutation residue number 160 from chain A (isoleucine) into
arginine: Energy difference: 0.1784 kcal/mol, Difference in average score
from the base case: -0.0336 (00:03:17)
[INFO] Main: Simulation completed successfully. (00:03:22)
|
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 | T | A | -0.2418 | |
| 2 | P | A | -0.6894 | |
| 3 | G | A | -0.5184 | |
| 4 | I | A | 0.4314 | |
| 5 | V | A | 0.4188 | |
| 6 | I | A | 0.3968 | |
| 7 | P | A | 0.0000 | |
| 8 | P | A | -0.8823 | |
| 9 | Q | A | -1.8048 | |
| 10 | E | A | -2.2575 | |
| 11 | Q | A | -1.4256 | |
| 12 | I | A | 0.0000 | |
| 13 | T | A | -0.9113 | |
| 14 | Q | A | -0.9058 | |
| 15 | H | A | -1.2920 | |
| 16 | G | A | -1.2738 | |
| 17 | S | A | -0.6483 | |
| 18 | P | A | -0.3855 | |
| 19 | Y | A | 0.5485 | |
| 20 | G | A | 0.0000 | |
| 21 | R | A | -0.8264 | |
| 22 | C | A | -0.7021 | |
| 23 | A | A | -0.9651 | |
| 24 | N | A | -1.4212 | |
| 25 | K | A | -1.2642 | |
| 26 | T | A | -0.8973 | |
| 27 | R | A | 0.0000 | |
| 28 | A | A | 0.0361 | |
| 29 | L | A | 0.0000 | |
| 30 | T | A | 0.1339 | |
| 31 | V | A | 0.0000 | |
| 32 | A | A | -0.4378 | |
| 33 | E | A | 0.0000 | |
| 34 | L | A | 0.0000 | |
| 35 | R | A | -1.8663 | |
| 36 | G | A | -1.1521 | |
| 37 | S | A | 0.0000 | |
| 38 | G | A | -2.2285 | |
| 39 | D | A | -2.9977 | |
| 40 | L | A | 0.0000 | |
| 41 | Q | A | -2.4590 | |
| 42 | E | A | -3.1320 | |
| 43 | Y | A | -1.9040 | |
| 44 | L | A | 0.0000 | |
| 45 | R | A | -2.9726 | |
| 46 | H | A | -2.1322 | |
| 47 | V | A | -0.8821 | |
| 48 | T | A | 0.0000 | |
| 49 | R | A | -2.3235 | |
| 50 | G | A | -1.0057 | |
| 51 | W | A | 0.4336 | |
| 52 | S | A | 0.1372 | |
| 53 | I | A | 1.2371 | |
| 54 | F | A | 0.0000 | |
| 55 | A | A | 0.0000 | |
| 56 | L | A | 0.0000 | |
| 57 | Y | A | 0.6774 | |
| 58 | D | A | -0.9231 | |
| 59 | G | A | 0.0000 | |
| 60 | T | A | -0.5271 | |
| 61 | Y | A | 0.0000 | |
| 62 | L | A | 0.5045 | |
| 63 | G | A | 0.0000 | |
| 64 | G | A | -1.5527 | |
| 65 | E | A | -1.7210 | |
| 66 | Y | A | 0.0179 | |
| 67 | G | A | -1.0727 | |
| 68 | G | A | 0.0000 | |
| 69 | V | A | 0.5006 | |
| 70 | I | A | -0.5574 | |
| 71 | K | A | -2.1759 | |
| 72 | D | A | -2.7889 | |
| 73 | G | A | -1.7316 | |
| 74 | T | A | -1.0383 | |
| 75 | P | A | -0.5347 | |
| 76 | G | A | -0.1402 | |
| 77 | G | A | -0.3818 | |
| 78 | A | A | 0.0000 | |
| 79 | F | A | 1.0493 | |
| 80 | D | A | -0.9897 | |
| 81 | L | A | -0.5936 | |
| 82 | K | A | -1.5361 | |
| 83 | T | A | -0.9756 | |
| 84 | T | A | 0.0000 | |
| 85 | F | A | 0.0000 | |
| 86 | C | A | 0.0000 | |
| 87 | I | A | 0.0000 | |
| 88 | M | A | -0.6247 | |
| 89 | T | A | 0.0000 | |
| 90 | T | A | 0.0000 | |
| 91 | R | A | -2.8054 | |
| 92 | N | A | -2.8523 | |
| 93 | T | A | -2.0877 | |
| 94 | G | A | -1.8213 | |
| 95 | Q | A | -1.8749 | |
| 96 | P | A | -1.1610 | |
| 97 | A | A | -0.8360 | |
| 98 | T | A | -0.8049 | |
| 99 | D | A | -0.9340 | |
| 100 | H | A | -0.2086 | |
| 101 | Y | A | 0.6956 | |
| 102 | Y | A | 0.2766 | |
| 103 | S | A | -0.1845 | |
| 104 | N | A | -1.1628 | |
| 105 | V | A | 0.0000 | |
| 106 | T | A | -0.6592 | |
| 107 | A | A | 0.0000 | |
| 108 | T | A | -0.5257 | |
| 109 | R | A | -1.3609 | |
| 110 | L | A | -0.4162 | |
| 111 | L | A | 0.0000 | |
| 112 | S | A | -0.4455 | |
| 113 | S | A | 0.0000 | |
| 114 | T | A | -0.1646 | |
| 115 | N | A | -0.4495 | |
| 116 | S | A | -0.1505 | |
| 117 | R | A | 0.0000 | |
| 118 | L | A | -0.3500 | |
| 119 | C | A | 0.0000 | |
| 120 | A | A | 0.0000 | |
| 121 | V | A | 0.0000 | |
| 122 | F | A | 0.0000 | |
| 123 | V | A | -1.2354 | |
| 124 | R | A | -1.7284 | |
| 125 | S | A | -1.3579 | |
| 126 | G | A | -1.3834 | |
| 127 | Q | A | -1.7202 | |
| 128 | P | A | -1.0385 | |
| 129 | V | A | -0.5731 | |
| 130 | I | A | 0.0000 | |
| 131 | G | A | 0.0000 | |
| 132 | A | A | 0.0000 | |
| 133 | C | A | 0.0000 | |
| 134 | T | A | 0.0000 | |
| 135 | S | A | 0.0000 | |
| 136 | P | A | 0.2914 | |
| 137 | Y | A | 0.7683 | |
| 138 | D | A | -0.3186 | |
| 139 | G | A | -0.9259 | |
| 140 | K | A | -1.6360 | |
| 141 | Y | A | -0.4780 | |
| 142 | V | A | 0.1153 | |
| 143 | S | A | -0.8963 | |
| 144 | K | A | -1.8571 | |
| 145 | Y | A | 0.0000 | |
| 146 | E | A | -3.5271 | |
| 147 | E | A | -3.8293 | |
| 148 | L | A | 0.0000 | |
| 149 | K | A | -3.4008 | |
| 150 | K | A | -4.1417 | |
| 151 | K | A | -2.9606 | |
| 152 | L | A | 0.0000 | |
| 153 | E | A | -2.3037 | |
| 154 | E | A | -2.3627 | |
| 155 | V | A | 0.0000 | |
| 156 | Y | A | -0.1821 | |
| 157 | V | A | 0.8634 | |
| 158 | A | A | 0.3513 | |
| 159 | G | A | 0.1715 | |
| 160 | I | A | 0.4011 | |
| 161 | S | A | -0.3792 | |
| 162 | V | A | 0.0000 | |
| 163 | R | A | -0.0536 | |
| 164 | V | A | 0.0000 | |
| 165 | H | A | -0.0677 | |
| 166 | V | A | 0.0000 | |
| 167 | S | A | 0.0000 | |
| 168 | K | A | -1.6497 | |
| 169 | E | A | -1.9776 | |
| 170 | E | A | -2.1092 | |
| 171 | Q | A | -2.0248 | |
| 172 | Y | A | 0.0000 | |
| 173 | Y | A | -0.8051 | |
| 174 | D | A | -0.4365 | |
| 175 | Y | A | 0.0000 | |
| 176 | E | A | -1.3334 | |
| 177 | D | A | -2.0509 | |
| 178 | A | A | -1.0172 | |
| 179 | T | A | -0.9138 | |
| 180 | F | A | -0.9447 | |
| 181 | E | A | -1.8498 | |
| 182 | T | A | 0.0000 | |
| 183 | Y | A | 0.0000 | |
| 184 | A | A | 0.0000 | |
| 185 | L | A | 0.0000 | |
| 186 | T | A | -0.3453 | |
| 187 | G | A | -0.5462 | |
| 188 | I | A | 0.0000 | |
| 189 | S | A | 0.0270 | |
| 190 | I | A | 0.4627 | |
| 191 | C | A | 0.0000 | |
| 192 | N | A | -1.0907 | |
| 193 | P | A | -0.7144 | |
| 194 | G | A | -0.8437 | |
| 195 | S | A | -0.2602 | |
| 196 | S | A | 0.0613 | |
| 197 | L | A | 0.9662 | |
| 198 | C | A | 0.3016 |
Automated mutations analysis - charged mutations
In the automated mutations mode, the server selects aggregation prone resides
and each selected residue is mutated to glutamic acid, lysine, aspartic acid and arginine.
The table below shows 2 best scored mutants for each mutated residue. Protein variants
are ordered according to the mutation effect they had on protein stability
(energetic effect) together with the difference in the average per-residue aggregation score
between the wild type and the mutant (in the table green values indicate a positive change,
grey are neutral, and orange/red mean destabilizing or more aggregation prone mutants).
Summary for all the mutants can be found in this
CSV file .
Mutant |
Energetic effect |
Score comparison |
|||
| VR157A | -0.5317 | -0.0583 | View | CSV | PDB |
| VK157A | -0.446 | -0.0552 | View | CSV | PDB |
| IR190A | -0.9197 | -0.0361 | View | CSV | PDB |
| LD197A | -0.4265 | -0.0541 | View | CSV | PDB |
| YR101A | -0.0651 | -0.0694 | View | CSV | PDB |
| LR197A | -0.203 | -0.0547 | View | CSV | PDB |
| IK160A | -0.0064 | -0.0272 | View | CSV | PDB |
| YE137A | 0.1599 | -0.037 | View | CSV | PDB |
| IR160A | 0.1784 | -0.0336 | View | CSV | PDB |
| YR137A | 0.3307 | -0.0592 | View | CSV | PDB |
| YK101A | 0.5084 | -0.0539 | View | CSV | PDB |
| IK190A | 0.6567 | -0.0481 | 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