Project name: 2ef53a7ee189b6a

Status: done

Started: 2026-04-20 11:43:06
Chain sequence(s) A: MSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFKVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTGG
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]                                                (00:00:01)
[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 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                                          (00:02:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2ef53a7ee189b6a/tmp/folded.pdb                (00:02:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:11)
Show buried residues
Minimal score value
-4.0019
Maximal score value
0.2132
Average score
-1.6722
Total score value
-162.2072
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 0.2132
2 S A -0.4976
3 D A -1.3652
4 Q A -1.6366
5 E A -2.6137
6 A A -2.1634
7 K A -2.1893
8 P A -1.3590
9 S A -1.7774
10 T A -2.0683
11 E A -2.7617
12 D A -2.2995
13 L A -0.9730
14 G A -2.0387
15 D A -3.1795
16 K A -3.8049
17 K A -3.9690
18 E A -4.0019
19 G A -2.9514
20 E A -2.6890
21 Y A -2.8424
22 I A 0.0000
23 K A -3.4518
24 L A 0.0000
25 K A -2.0306
26 V A 0.0000
27 I A -0.9010
28 G A -1.6905
29 Q A -2.2790
30 D A -2.5976
31 S A -1.7106
32 S A -2.1627
33 E A -2.6203
34 I A 0.0000
35 H A -2.3883
36 F A 0.0000
37 K A -3.1614
38 V A 0.0000
39 K A -3.0290
40 M A -2.4994
41 T A -1.4078
42 T A -1.5402
43 H A -2.1280
44 L A 0.0000
45 K A -2.2674
46 K A -1.7092
47 L A 0.0000
48 K A 0.0000
49 E A 0.0000
50 S A -1.9458
51 Y A 0.0000
52 C A 0.0000
53 Q A -2.1342
54 R A -3.0793
55 Q A -2.2531
56 G A -1.3699
57 V A -0.5031
58 P A -0.7588
59 M A 0.0000
60 N A -1.2809
61 S A -1.2319
62 L A -1.2124
63 R A -1.3562
64 F A 0.0000
65 L A -1.6272
66 F A -1.6999
67 E A -2.5675
68 G A -2.2659
69 Q A -2.6255
70 R A -2.8238
71 I A 0.0000
72 A A -1.5345
73 D A -2.3597
74 N A -2.1358
75 H A -2.0966
76 T A 0.0000
77 P A 0.0000
78 K A -2.8120
79 E A -2.5174
80 L A -1.8357
81 G A -1.9623
82 M A 0.0000
83 E A -3.5322
84 E A -3.8321
85 E A -3.6878
86 D A -2.2830
87 V A -1.2104
88 I A 0.0000
89 E A -1.3619
90 V A 0.0000
91 Y A -1.0783
92 Q A -2.3105
93 E A -2.6707
94 Q A -2.2770
95 T A -1.4598
96 G A -1.1244
97 G A -0.8466
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.4304 1.4667 View CSV PDB
4.5 -1.5564 1.4238 View CSV PDB
5.0 -1.723 1.3638 View CSV PDB
5.5 -1.8981 1.2969 View CSV PDB
6.0 -2.044 1.2333 View CSV PDB
6.5 -2.1307 1.1837 View CSV PDB
7.0 -2.1504 1.1545 View CSV PDB
7.5 -2.1213 1.1416 View CSV PDB
8.0 -2.0668 1.137 View CSV PDB
8.5 -1.9984 1.1355 View CSV PDB
9.0 -1.9181 1.135 View CSV PDB