Project name: 23e

Status: done

Started: 2026-05-10 14:27:38
Chain sequence(s) A: AVPPPSPEALALYKQAIAASAEANPLITAGKYAEAAALCQKAADLFTQASEKSTGLYQTLFLESADVCAKHAQLLAKCAA
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                                          (00:01:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/48284bea279767/tmp/folded.pdb                 (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-2.6265
Maximal score value
1.6394
Average score
-0.7274
Total score value
-58.1913
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 A A 0.7468
2 V A 1.4159
3 P A 0.3980
4 P A 0.0193
5 P A -0.2686
6 S A -0.8934
7 P A -1.0093
8 E A -2.0795
9 A A 0.0000
10 L A -0.5009
11 A A -0.7962
12 L A -0.9472
13 Y A -0.3079
14 K A -1.3736
15 Q A -1.4298
16 A A 0.0000
17 I A -0.2417
18 A A -0.8795
19 A A 0.0000
20 S A -1.1898
21 A A -1.1002
22 E A -2.0996
23 A A 0.0000
24 N A -1.6820
25 P A -1.0746
26 L A -0.9146
27 I A -0.2424
28 T A -0.1379
29 A A -0.2448
30 G A -0.5441
31 K A -1.4307
32 Y A -0.2850
33 A A -1.0113
34 E A -1.9541
35 A A 0.0000
36 A A 0.0000
37 A A -1.1423
38 L A -1.6904
39 C A 0.0000
40 Q A -2.5343
41 K A -2.3801
42 A A 0.0000
43 A A 0.0000
44 D A -2.5763
45 L A -1.6540
46 F A 0.0000
47 T A -1.6776
48 Q A -1.6880
49 A A 0.0000
50 S A 0.0000
51 E A -2.6265
52 K A -2.4385
53 S A -1.4332
54 T A -0.4263
55 G A 0.4289
56 L A 1.6394
57 Y A 0.9993
58 Q A -0.3693
59 T A 0.4784
60 L A 0.6779
61 F A 0.0000
62 L A -0.3710
63 E A -1.4732
64 S A -0.8660
65 A A 0.0000
66 D A -2.5307
67 V A -1.4120
68 C A 0.0000
69 A A -2.4267
70 K A -2.4281
71 H A -1.9227
72 A A 0.0000
73 Q A -1.5900
74 L A -0.1310
75 L A 0.0000
76 A A -0.8706
77 K A -1.1281
78 C A -0.0414
79 A A -0.4219
80 A A -0.1063
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 -0.1013 3.6506 View CSV PDB
4.5 -0.1881 3.6506 View CSV PDB
5.0 -0.2932 3.6506 View CSV PDB
5.5 -0.3908 3.6506 View CSV PDB
6.0 -0.457 3.6506 View CSV PDB
6.5 -0.475 3.6506 View CSV PDB
7.0 -0.445 3.6506 View CSV PDB
7.5 -0.3833 3.6506 View CSV PDB
8.0 -0.3062 3.6506 View CSV PDB
8.5 -0.2211 3.6505 View CSV PDB
9.0 -0.1287 3.6504 View CSV PDB