Project name: ca503ad00838db3

Status: done

Started: 2025-12-26 07:17:24
Chain sequence(s) A: HMSYTIVLSTDIEKGSVSGGGLYEDGEIVRISATPKVGYLFARWSDGNTENPRKITVESELSLTAEFTAV
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ca503ad00838db3/tmp/folded.pdb                (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)
Show buried residues
Minimal score value
-2.7304
Maximal score value
2.319
Average score
-0.5414
Total score value
-37.9006
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 H A -1.0280
2 M A -0.2884
3 S A -0.7849
4 Y A -0.6156
5 T A 0.0460
6 I A 0.0000
7 V A 1.4464
8 L A 0.7581
9 S A 0.2050
10 T A -0.4914
11 D A -0.9770
12 I A 0.2593
13 E A -1.4720
14 K A -1.0663
15 G A 0.0000
16 S A -0.2923
17 V A 0.3387
18 S A -0.3877
19 G A -0.6978
20 G A 0.2315
21 G A 0.8676
22 L A 1.1786
23 Y A -0.2006
24 E A -1.6713
25 D A -2.1654
26 G A -1.5859
27 E A -1.1357
28 I A 0.1614
29 V A 0.0000
30 R A -2.3916
31 I A 0.0000
32 S A -1.2635
33 A A 0.0000
34 T A -0.0719
35 P A -0.0762
36 K A -0.4961
37 V A 1.1718
38 G A 1.0237
39 Y A 1.1256
40 L A 1.8536
41 F A 0.0920
42 A A -0.4097
43 R A -1.7659
44 W A 0.0000
45 S A -1.5923
46 D A -2.2345
47 G A -1.8791
48 N A -1.8970
49 T A -1.9689
50 E A -2.7304
51 N A -2.2384
52 P A -2.0154
53 R A -2.5940
54 K A -2.4740
55 I A 0.0000
56 T A -1.0190
57 V A 0.0000
58 E A -2.5629
59 S A -2.0416
60 E A -1.7033
61 L A -0.4641
62 S A -0.0634
63 L A 0.0000
64 T A -0.6046
65 A A 0.0000
66 E A -1.2131
67 F A -0.3424
68 T A 0.6902
69 A A 1.3045
70 V A 2.3190
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 -0.2631 2.632 View CSV PDB
4.5 -0.3815 2.632 View CSV PDB
5.0 -0.5348 2.632 View CSV PDB
5.5 -0.6999 2.632 View CSV PDB
6.0 -0.8493 2.632 View CSV PDB
6.5 -0.9574 2.632 View CSV PDB
7.0 -1.0135 2.632 View CSV PDB
7.5 -1.0283 2.632 View CSV PDB
8.0 -1.0183 2.6977 View CSV PDB
8.5 -0.9926 2.7887 View CSV PDB
9.0 -0.9555 2.8806 View CSV PDB