Project name: 28488abddb481e1 [mutate: FQ91A]

Status: done

Started: 2026-07-13 15:34:54
Chain sequence(s) A: LDEQCPDGSVCDWGSNRWNMCLQCQQRWLGLVLAPSWFELYNKKFGGLDGENIKNAFFEMASEAIRKLHSNGAVPQQADVSQETALDPVIFYISNNFVNI
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues FQ91A
Energy difference between WT (input) and mutated protein (by FoldX) -0.0314291 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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:48)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7de8bc638434a87/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)
Show buried residues
Minimal score value
-3.7611
Maximal score value
1.5421
Average score
-1.1656
Total score value
-116.5613
Download the table (csv)

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 L A 0.4621
2 D A -1.3718
3 E A -1.1865
4 Q A -1.7908
5 C A 0.0000
6 P A -1.5044
7 D A -2.1273
8 G A -1.3970
9 S A -1.1152
10 V A -0.3148
11 C A 0.0000
12 D A -2.4431
13 W A -1.3207
14 G A -1.4462
15 S A -2.0215
16 N A -3.1117
17 R A -2.4732
18 W A 0.0000
19 N A -2.4511
20 M A 0.0000
21 C A -0.8142
22 L A -0.6826
23 Q A -1.2822
24 C A 0.0000
25 Q A 0.0000
26 Q A -0.7452
27 R A -0.6679
28 W A 0.0000
29 L A 0.0000
30 G A 0.0000
31 L A 1.3491
32 V A 1.1693
33 L A 0.0000
34 A A 0.6562
35 P A 0.2312
36 S A -0.1257
37 W A 0.0000
38 F A 0.1798
39 E A -1.6401
40 L A -0.9515
41 Y A 0.0000
42 N A -2.1322
43 K A -2.7378
44 K A -1.5248
45 F A -1.0255
46 G A -1.5645
47 G A -1.2305
48 L A -1.2019
49 D A -2.7995
50 G A -2.7734
51 E A -3.7611
52 N A -3.4131
53 I A 0.0000
54 K A -2.9444
55 N A -3.0317
56 A A -1.8555
57 F A 0.0000
58 F A -1.4968
59 E A -2.2580
60 M A -1.3623
61 A A 0.0000
62 S A -1.7048
63 E A -2.2890
64 A A 0.0000
65 I A 0.0000
66 R A -3.0843
67 K A -2.8668
68 L A 0.0000
69 H A -2.5759
70 S A -2.2119
71 N A -2.3035
72 G A -1.8931
73 A A -1.0851
74 V A 0.0000
75 P A -1.8705
76 Q A -2.4429
77 Q A -2.8032
78 A A -2.3697
79 D A -3.4034
80 V A 0.0000
81 S A -2.2333
82 Q A -2.7100
83 E A -2.8247
84 T A -1.8828
85 A A -1.6093
86 L A -1.1959
87 D A -1.8075
88 P A -1.0437
89 V A 0.0000
90 I A -0.5505
91 Q A -1.4186 mutated: FQ91A
92 Y A -0.8572
93 I A 0.0000
94 S A -0.7007
95 N A -1.0403
96 N A -0.4631
97 F A 0.0000
98 V A 1.0905
99 N A 0.0978
100 I A 1.5421
Download PDB file
View in 3Dmol

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.4676 2.9316 View CSV PDB
4.5 -0.5746 2.8031 View CSV PDB
5.0 -0.702 2.7088 View CSV PDB
5.5 -0.8336 2.6061 View CSV PDB
6.0 -0.9537 2.5148 View CSV PDB
6.5 -1.049 2.5378 View CSV PDB
7.0 -1.1148 2.5673 View CSV PDB
7.5 -1.1567 2.5998 View CSV PDB
8.0 -1.181 2.6334 View CSV PDB
8.5 -1.1883 2.6672 View CSV PDB
9.0 -1.1777 2.7054 View CSV PDB