Project name: 511_1_1

Status: done

Started: 2026-05-13 09:35:39
Chain sequence(s) D: ALLAVISDPSASLDQKLQALRQLVKSNASPETVATAVQIILDNYGPQYAGEILGILLEAQPSVEQLIAAAKVI
input PDB
Selected Chain(s) D
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 D chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f540b031df07551/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)
Show buried residues
Minimal score value
-3.0553
Maximal score value
1.2178
Average score
-0.6802
Total score value
-49.6551
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 D 0.5719
2 L D 0.4643
3 L D 0.7523
4 A D 0.4402
5 V D 0.2420
6 I D 0.0000
7 S D -0.5314
8 D D -0.9171
9 P D -0.8480
10 S D -0.5119
11 A D -0.8615
12 S D -1.1740
13 L D -1.2048
14 D D -2.4987
15 Q D -2.3087
16 K D 0.0000
17 L D -1.7178
18 Q D -2.2173
19 A D 0.0000
20 L D 0.0000
21 R D -2.2912
22 Q D -2.0906
23 L D 0.0000
24 V D 0.0000
25 K D -3.0553
26 S D -1.9657
27 N D -2.0877
28 A D -1.4610
29 S D -1.3574
30 P D -1.1977
31 E D -2.1213
32 T D -1.1306
33 V D 0.0000
34 A D -0.6354
35 T D -0.6069
36 A D 0.0000
37 V D 0.0000
38 Q D -1.1200
39 I D -0.9263
40 I D 0.0000
41 L D 0.0000
42 D D -2.3835
43 N D -1.9899
44 Y D -0.8556
45 G D -1.1066
46 P D -1.0608
47 Q D -1.3646
48 Y D -0.7190
49 A D -0.5108
50 G D -1.0403
51 E D -1.3866
52 I D 0.0000
53 L D 0.4412
54 G D -0.5849
55 I D 0.0000
56 L D 0.0000
57 L D 0.3249
58 E D -1.6537
59 A D -1.7988
60 Q D -1.2076
61 P D -1.0640
62 S D -0.0195
63 V D 1.2178
64 E D -0.5764
65 Q D 0.0000
66 L D 1.0842
67 I D 1.2127
68 A D -0.1555
69 A D 0.0000
70 A D 0.2588
71 K D -0.8400
72 V D 0.0067
73 I D 0.4843
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 likely a peptide. Results may be inaccurate. The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.1556 1.9253 View CSV PDB
4.5 -0.2427 1.8092 View CSV PDB
5.0 -0.3492 1.6663 View CSV PDB
5.5 -0.4585 1.5255 View CSV PDB
6.0 -0.5536 1.4374 View CSV PDB
6.5 -0.6188 1.4222 View CSV PDB
7.0 -0.6509 1.4434 View CSV PDB
7.5 -0.6616 1.546 View CSV PDB
8.0 -0.6611 1.6704 View CSV PDB
8.5 -0.6527 1.8025 View CSV PDB
9.0 -0.6352 1.9365 View CSV PDB