Project name: 5aff78d4a01c2c3

Status: done

Started: 2026-03-12 17:49:45
Chain sequence(s) A: MELKNSISDYTEAEFVQLLKEIEKENVAATDDVLDVLLEHFVKITEHPDGTDLIYYPSDNRDDSPEGIVKEIKEWRAANGKPGFKQG
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
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5aff78d4a01c2c3/tmp/folded.pdb                (00:04:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:44)
Show buried residues
Minimal score value
-4.0515
Maximal score value
0.6496
Average score
-1.3305
Total score value
-115.7502
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 M A 0.0918
2 E A -1.4609
3 L A -0.8831
4 K A -1.7421
5 N A -2.1674
6 S A -1.7828
7 I A 0.0000
8 S A -1.9082
9 D A -2.4366
10 Y A 0.0000
11 T A -2.0236
12 E A -2.3071
13 A A -1.2547
14 E A -1.8634
15 F A 0.0000
16 V A -1.1373
17 Q A -1.6911
18 L A 0.0000
19 L A 0.0000
20 K A -2.3708
21 E A -1.9472
22 I A 0.0000
23 E A -2.6912
24 K A -2.6315
25 E A -1.8665
26 N A -1.7086
27 V A 0.3513
28 A A -0.3169
29 A A -0.2803
30 T A -1.2111
31 D A -2.3728
32 D A -2.0678
33 V A 0.1981
34 L A 0.0000
35 D A -2.0757
36 V A 0.2130
37 L A 0.0000
38 L A 0.0000
39 E A -1.9727
40 H A -1.5316
41 F A 0.0000
42 V A -1.3630
43 K A -2.5240
44 I A 0.0000
45 T A 0.0000
46 E A -1.8338
47 H A -1.3714
48 P A -1.3233
49 D A -1.4923
50 G A -1.3195
51 T A -0.5603
52 D A -0.6092
53 L A 0.0000
54 I A -0.1271
55 Y A 0.6496
56 Y A 0.5532
57 P A -1.2017
58 S A -1.8667
59 D A -3.0170
60 N A -2.9354
61 R A -3.3336
62 D A -4.0515
63 D A -3.2332
64 S A -2.2622
65 P A -2.0989
66 E A -3.0376
67 G A 0.0000
68 I A 0.0000
69 V A 0.0000
70 K A -3.4594
71 E A -2.6249
72 I A 0.0000
73 K A -2.6914
74 E A -2.8617
75 W A -1.8760
76 R A 0.0000
77 A A -1.5417
78 A A -1.3214
79 N A -1.9159
80 G A -1.3474
81 K A -1.4611
82 P A -1.1725
83 G A -1.7242
84 F A 0.0000
85 K A -2.6383
86 Q A -2.3245
87 G A -1.5821
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 -0.5201 2.0755 View CSV PDB
4.5 -0.7009 1.6986 View CSV PDB
5.0 -0.9206 1.4644 View CSV PDB
5.5 -1.1484 1.219 View CSV PDB
6.0 -1.3534 0.9938 View CSV PDB
6.5 -1.5094 0.8783 View CSV PDB
7.0 -1.6104 1.0046 View CSV PDB
7.5 -1.6716 1.1415 View CSV PDB
8.0 -1.7083 1.2822 View CSV PDB
8.5 -1.7225 1.4233 View CSV PDB
9.0 -1.7062 1.562 View CSV PDB