Project name: 3061acbc52eb3d4

Status: done

Started: 2025-12-26 07:11:48
Chain sequence(s) A: HMTPFDELTERELDVLKGIGKGLSNQQIAKELFISEHTVKKHVSSILNKLGMKHRTEAAIKANQIFN
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 partially or entirely disordered. Average 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                                          (00:03:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3061acbc52eb3d4/tmp/folded.pdb                (00:03:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:28)
Show buried residues
Minimal score value
-3.2815
Maximal score value
0.9037
Average score
-1.2402
Total score value
-83.0916
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 -0.7003
2 M A -0.2252
3 T A -0.6429
4 P A -1.3082
5 F A -0.9006
6 D A -2.5273
7 E A -2.6051
8 L A 0.0000
9 T A -2.2042
10 E A -3.1561
11 R A -2.9140
12 E A 0.0000
13 L A -1.8977
14 D A -2.4738
15 V A 0.0000
16 L A 0.0000
17 K A -1.7654
18 G A 0.0000
19 I A 0.0000
20 G A -1.4228
21 K A -1.9223
22 G A -1.3464
23 L A -1.3465
24 S A -1.3678
25 N A -2.3336
26 Q A -2.8058
27 Q A -2.4192
28 I A 0.0000
29 A A 0.0000
30 K A -2.5021
31 E A -2.3076
32 L A -0.7759
33 F A 0.9037
34 I A 0.1249
35 S A -1.0606
36 E A -2.7405
37 H A -2.6606
38 T A -1.9499
39 V A 0.0000
40 K A -3.2815
41 K A -2.9850
42 H A -2.2633
43 V A 0.0000
44 S A -1.9499
45 S A -1.4271
46 I A 0.0000
47 L A -1.5624
48 N A -1.9695
49 K A -1.8012
50 L A -1.2430
51 G A -1.4564
52 M A -1.7819
53 K A -2.5770
54 H A -2.1671
55 R A -1.2459
56 T A -0.6611
57 E A -0.7717
58 A A 0.0000
59 A A -0.5380
60 I A 0.8589
61 K A -0.1873
62 A A 0.0000
63 N A -0.9686
64 Q A -0.8536
65 I A 0.2968
66 F A -0.2419
67 N A -1.0601
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 -1.4048 2.8566 View CSV PDB
4.5 -1.4808 2.7331 View CSV PDB
5.0 -1.5645 2.5822 View CSV PDB
5.5 -1.6318 2.4377 View CSV PDB
6.0 -1.6627 2.3416 View CSV PDB
6.5 -1.6431 2.3352 View CSV PDB
7.0 -1.5755 2.4209 View CSV PDB
7.5 -1.4777 2.5621 View CSV PDB
8.0 -1.3653 2.7266 View CSV PDB
8.5 -1.2443 2.8988 View CSV PDB
9.0 -1.1147 3.0727 View CSV PDB