Project name: 23e

Status: done

Started: 2026-05-10 15:10:17
Chain sequence(s) A: SPLLAVPPATEKQAQDLFLEALDAYDAEDYPTVIDKCTKALALNPTIATAYALRGSAHFQLEQYDEAIADCEKALELNPTLEFAKTRLANAKAKKALADA
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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1df05e177dcbb16/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:01)
Show buried residues
Minimal score value
-3.0791
Maximal score value
2.1525
Average score
-0.9323
Total score value
-93.2346
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 S A 0.7318
2 P A 0.9752
3 L A 2.1525
4 L A 2.1322
5 A A 1.1565
6 V A 0.7151
7 P A 0.2171
8 P A -0.6901
9 A A -1.1023
10 T A -1.2941
11 E A -1.7304
12 K A -3.0791
13 Q A -2.5670
14 A A 0.0000
15 Q A -2.3800
16 D A -2.7371
17 L A -1.9692
18 F A -0.9147
19 L A -0.1528
20 E A -1.9299
21 A A 0.0000
22 L A -0.8004
23 D A -2.3639
24 A A 0.0000
25 Y A -1.6084
26 D A -2.8220
27 A A -2.1737
28 E A -2.8950
29 D A -2.2659
30 Y A -1.3055
31 P A -0.9921
32 T A -1.4461
33 V A 0.0000
34 I A -0.8403
35 D A -1.8894
36 K A -1.4727
37 C A 0.0000
38 T A -0.9403
39 K A -1.3338
40 A A 0.0000
41 L A 0.0000
42 A A -0.1340
43 L A -0.1980
44 N A 0.0000
45 P A -0.1374
46 T A 0.0383
47 I A 0.0715
48 A A -0.4659
49 T A 0.1099
50 A A 0.0000
51 Y A 0.0000
52 A A 0.0000
53 L A 0.0000
54 R A -0.5499
55 G A 0.0000
56 S A 0.0000
57 A A 0.0000
58 H A 0.0000
59 F A -1.6465
60 Q A -1.3172
61 L A -0.8261
62 E A -2.4778
63 Q A -2.2599
64 Y A 0.0000
65 D A -2.9793
66 E A -2.5188
67 A A 0.0000
68 I A -1.8738
69 A A -1.5789
70 D A 0.0000
71 C A 0.0000
72 E A -2.8785
73 K A -2.3918
74 A A 0.0000
75 L A -1.9924
76 E A -2.3780
77 L A -0.8074
78 N A -1.1006
79 P A -1.4689
80 T A -0.9078
81 L A -1.0950
82 E A -1.9870
83 F A -0.5494
84 A A 0.0000
85 K A -2.2957
86 T A -1.2935
87 R A -1.3371
88 L A -1.4770
89 A A -1.3948
90 N A -1.8244
91 A A 0.0000
92 K A -2.0472
93 A A -1.2300
94 K A -1.5562
95 K A -2.0220
96 A A -0.7198
97 L A 0.4602
98 A A -0.7264
99 D A -1.4544
100 A A -0.3999
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 0.1342 4.1194 View CSV PDB
4.5 0.0063 4.1105 View CSV PDB
5.0 -0.1602 4.1006 View CSV PDB
5.5 -0.3366 4.0911 View CSV PDB
6.0 -0.4923 4.0836 View CSV PDB
6.5 -0.6055 4.0791 View CSV PDB
7.0 -0.6706 4.0771 View CSV PDB
7.5 -0.6979 4.0764 View CSV PDB
8.0 -0.7019 4.0762 View CSV PDB
8.5 -0.6899 4.0761 View CSV PDB
9.0 -0.6596 4.0761 View CSV PDB