Project name: a0da1cf8a1c2153

Status: done

Started: 2025-12-26 13:59:43
Chain sequence(s) A: HMFPINLNTATADELTRISGIGEKRAASIIAYRESIGGYTSVDQIKNIRGIGDATYAKIAPYLT
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a0da1cf8a1c2153/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:57)
Show buried residues
Minimal score value
-3.3852
Maximal score value
0.818
Average score
-0.9907
Total score value
-63.403
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 -0.6523
2 M A 0.7949
3 F A 0.8180
4 P A 0.4037
5 I A 0.0000
6 N A -0.9362
7 L A 0.0000
8 N A -1.5787
9 T A -0.8137
10 A A 0.0000
11 T A -0.8779
12 A A -1.7938
13 D A -2.6737
14 E A -1.8111
15 L A 0.0000
16 T A -2.5311
17 R A -2.4916
18 I A 0.0000
19 S A -1.1049
20 G A -1.1603
21 I A 0.0000
22 G A -2.4307
23 E A -3.3852
24 K A -2.9378
25 R A -2.2924
26 A A 0.0000
27 A A -1.2620
28 S A -1.2547
29 I A 0.0000
30 I A -0.3238
31 A A -0.3715
32 Y A -0.4763
33 R A -1.0765
34 E A -1.9002
35 S A -0.7624
36 I A -0.1290
37 G A -0.9722
38 G A -0.9362
39 Y A 0.0000
40 T A -0.3476
41 S A -0.4251
42 V A -0.4938
43 D A -1.4033
44 Q A -1.0912
45 I A 0.0000
46 K A -2.4869
47 N A -2.3897
48 I A 0.0000
49 R A -2.6687
50 G A -2.2218
51 I A 0.0000
52 G A -2.1083
53 D A -2.4220
54 A A -1.3366
55 T A -1.4049
56 Y A -1.4890
57 A A -1.3512
58 K A -1.9155
59 I A 0.0000
60 A A -0.5986
61 P A -0.1924
62 Y A 0.1909
63 L A 0.0000
64 T A -0.3277
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5195 3.4592 View CSV PDB
4.5 -0.5982 3.4661 View CSV PDB
5.0 -0.6874 3.4828 View CSV PDB
5.5 -0.7737 3.5117 View CSV PDB
6.0 -0.8453 3.5441 View CSV PDB
6.5 -0.8923 3.5671 View CSV PDB
7.0 -0.9133 3.5782 View CSV PDB
7.5 -0.9162 3.5823 View CSV PDB
8.0 -0.9078 3.5834 View CSV PDB
8.5 -0.8877 3.5831 View CSV PDB
9.0 -0.8533 3.5808 View CSV PDB