Project name: 5320e4a0b3ed506

Status: done

Started: 2025-12-26 11:54:12
Chain sequence(s) A: HMKLLTTKELSELTGKSSRKINNWLSDNRLMYKKDSDWITTKKGKDIGGVEKNGQWGKFVVWPESIAEQI
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:04:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5320e4a0b3ed506/tmp/folded.pdb                (00:04:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:31)
Show buried residues
Minimal score value
-3.8003
Maximal score value
0.1577
Average score
-1.4688
Total score value
-102.8152
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 -0.8981
2 M A -0.4933
3 K A -1.6282
4 L A -0.5423
5 L A 0.0000
6 T A -1.1784
7 T A -1.6262
8 K A -2.7046
9 E A -1.9343
10 L A 0.0000
11 S A -2.4151
12 E A -2.2615
13 L A -0.6467
14 T A -1.1313
15 G A -1.3388
16 K A -2.3411
17 S A -2.5538
18 S A -2.6798
19 R A -3.0485
20 K A -2.5847
21 I A 0.0000
22 N A -1.8891
23 N A -2.0748
24 W A -1.7278
25 L A 0.0000
26 S A -1.9272
27 D A -2.5913
28 N A -2.3388
29 R A -3.0120
30 L A 0.0000
31 M A 0.0000
32 Y A -1.1245
33 K A -2.5809
34 K A -3.3306
35 D A -3.2229
36 S A -1.8468
37 D A -2.2155
38 W A -1.4465
39 I A -0.5019
40 T A 0.0000
41 T A -2.0189
42 K A -3.6136
43 K A -3.8003
44 G A 0.0000
45 K A -3.2552
46 D A -3.1499
47 I A -1.1316
48 G A -1.0474
49 G A 0.0000
50 V A 0.1399
51 E A -0.8912
52 K A -1.6170
53 N A -2.1514
54 G A -1.3877
55 Q A -1.0200
56 W A 0.1577
57 G A -1.1764
58 K A -1.9802
59 F A -0.7192
60 V A 0.0000
61 V A 0.0000
62 W A 0.0000
63 P A -0.6003
64 E A -1.7149
65 S A -1.3799
66 I A 0.0000
67 A A -1.4409
68 E A -2.3621
69 Q A -1.8544
70 I A -0.9630
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 -1.9178 2.6226 View CSV PDB
4.5 -2.013 2.6046 View CSV PDB
5.0 -2.1231 2.5843 View CSV PDB
5.5 -2.2196 2.5648 View CSV PDB
6.0 -2.2668 2.5494 View CSV PDB
6.5 -2.2398 2.5421 View CSV PDB
7.0 -2.1449 2.5436 View CSV PDB
7.5 -2.0082 2.5507 View CSV PDB
8.0 -1.8504 2.5611 View CSV PDB
8.5 -1.6783 2.5745 View CSV PDB
9.0 -1.4911 2.5929 View CSV PDB