Project name: 11e

Status: done

Started: 2026-05-10 10:50:31
Chain sequence(s) A: GAAQLADLVDAFFAAVQAQQYAQALALGAQIAALTGDASVMPLVEAYVAERQAAPIDLEGDQVVTPAGAALVQRLFALAA
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]                                                (00:00:00)
[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             (00:00:01)
[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                                          (00:00:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f4cff0c8baec729/tmp/folded.pdb                (00:00:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)
Show buried residues
Minimal score value
-2.558
Maximal score value
2.1784
Average score
-0.5007
Total score value
-40.0526
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 G A -0.8037
2 A A -0.5881
3 A A -0.9058
4 Q A -1.6360
5 L A 0.0000
6 A A -1.4890
7 D A -2.5580
8 L A -1.2862
9 V A -1.0340
10 D A -2.0553
11 A A -1.1021
12 F A 0.0000
13 F A -0.1920
14 A A -0.6438
15 A A 0.0000
16 V A 0.0000
17 Q A -0.8884
18 A A -0.9876
19 Q A -1.7864
20 Q A -1.8866
21 Y A -1.2806
22 A A -0.5814
23 Q A -1.0838
24 A A 0.0000
25 L A -0.2926
26 A A -0.0750
27 L A -0.1271
28 G A 0.0000
29 A A -0.2631
30 Q A -0.4216
31 I A 0.0000
32 A A -0.1481
33 A A -0.0617
34 L A 0.1265
35 T A -0.0354
36 G A -0.4062
37 D A -0.2626
38 A A -0.1654
39 S A -0.2333
40 V A 0.0000
41 M A -0.3314
42 P A -0.6466
43 L A -0.3743
44 V A 0.0000
45 E A -1.7686
46 A A -1.2342
47 Y A 0.0000
48 V A 0.0000
49 A A -1.3842
50 E A -1.8132
51 R A 0.0000
52 Q A -1.7788
53 A A -0.9128
54 A A -0.7001
55 P A -1.0930
56 I A -0.7474
57 D A -1.8762
58 L A -0.7843
59 E A -2.4843
60 G A -2.2265
61 D A -2.3309
62 Q A -1.1774
63 V A 1.4948
64 V A 2.1784
65 T A 0.8810
66 P A 0.3122
67 A A -0.2618
68 G A 0.0000
69 A A 0.1973
70 A A -0.0307
71 L A 0.0000
72 V A 0.4658
73 Q A -0.5478
74 R A -0.3545
75 L A 0.0000
76 F A 1.6035
77 A A 0.7380
78 L A 0.7053
79 A A 0.7094
80 A A 0.6751
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 0.8693 4.3417 View CSV PDB
4.5 0.7866 4.3417 View CSV PDB
5.0 0.6819 4.3417 View CSV PDB
5.5 0.5656 4.3417 View CSV PDB
6.0 0.4469 4.3417 View CSV PDB
6.5 0.3338 4.3417 View CSV PDB
7.0 0.2334 4.3417 View CSV PDB
7.5 0.1478 4.3417 View CSV PDB
8.0 0.0742 4.3417 View CSV PDB
8.5 0.0129 4.3417 View CSV PDB
9.0 -0.0312 4.3417 View CSV PDB