Project name: 60p

Status: done

Started: 2026-05-10 13:28:59
Chain sequence(s) A: GTPSDCIKLEIAHLKKMKALLDSLGASASAFLKGQFASSLAFLAGLAAKYESQIDADVLAEAKAFIAANA
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cf99e8654bf32e7/tmp/folded.pdb                (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:29)
Show buried residues
Minimal score value
-3.0999
Maximal score value
1.7734
Average score
-0.7948
Total score value
-55.6375
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 G A -0.6552
2 T A -1.0462
3 P A -1.0457
4 S A -1.6263
5 D A -1.1759
6 C A -0.1228
7 I A 0.0000
8 K A -1.3965
9 L A 0.1111
10 E A -0.7258
11 I A 0.0000
12 A A -1.3693
13 H A -2.0521
14 L A 0.0000
15 K A -2.4363
16 K A -2.7453
17 M A -1.7016
18 K A -1.9454
19 A A -1.2985
20 L A -0.1315
21 L A 0.0000
22 D A -1.7973
23 S A -0.6068
24 L A -0.1138
25 G A -0.7181
26 A A -0.3948
27 S A -0.3627
28 A A -0.0500
29 S A 0.3191
30 A A 0.5058
31 F A 1.5299
32 L A 0.5912
33 K A -0.7214
34 G A -0.2875
35 Q A -0.5777
36 F A 0.0000
37 A A -0.1275
38 S A -0.1021
39 S A -0.0104
40 L A 0.0000
41 A A 0.8279
42 F A 1.7734
43 L A 0.0000
44 A A 0.1488
45 G A -0.0621
46 L A -0.1378
47 A A 0.0000
48 A A -1.1991
49 K A -2.1631
50 Y A -1.6621
51 E A -2.8024
52 S A -2.0694
53 Q A -2.3721
54 I A 0.0000
55 D A -3.0999
56 A A -2.2692
57 D A -2.7512
58 V A -2.4082
59 L A -2.2751
60 A A -1.9495
61 E A -2.8514
62 A A 0.0000
63 K A -1.7919
64 A A -1.0565
65 F A 0.0000
66 I A -0.4600
67 A A -0.3657
68 A A -0.1020
69 N A -0.2908
70 A A 0.0393
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 -0.3705 4.311 View CSV PDB
4.5 -0.4552 4.3019 View CSV PDB
5.0 -0.5522 4.2885 View CSV PDB
5.5 -0.641 4.2729 View CSV PDB
6.0 -0.7019 4.2577 View CSV PDB
6.5 -0.7221 4.2452 View CSV PDB
7.0 -0.7028 4.2374 View CSV PDB
7.5 -0.656 4.2337 View CSV PDB
8.0 -0.5929 4.2324 View CSV PDB
8.5 -0.5161 4.2947 View CSV PDB
9.0 -0.4225 4.4017 View CSV PDB