Project name: e5b363aba6a1b8f

Status: done

Started: 2025-12-26 07:19:17
Chain sequence(s) A: HMKKYRVDAPRGFLNVHDAPGDPWRLDNVVEQLDHGTVVTAVEESNGWVRHDMGGWSIKTHGGHAFLV
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 globular. Max 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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e5b363aba6a1b8f/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:36)
Show buried residues
Minimal score value
-2.3651
Maximal score value
0.881
Average score
-0.8789
Total score value
-59.7623
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 -1.1207
2 M A -0.6360
3 K A -2.2640
4 K A -2.2014
5 Y A 0.0000
6 R A -1.3834
7 V A 0.0000
8 D A -1.2412
9 A A 0.0000
10 P A -1.3256
11 R A -2.1754
12 G A -1.6638
13 F A -1.0772
14 L A 0.0000
15 N A -0.2757
16 V A 0.0000
17 H A 0.0000
18 D A -1.9282
19 A A -1.1169
20 P A -1.6208
21 G A -1.8732
22 D A -1.9526
23 P A -0.6943
24 W A -0.0231
25 R A -1.4395
26 L A 0.2918
27 D A -1.2572
28 N A -1.1456
29 V A -0.1583
30 V A 0.2731
31 E A -1.3543
32 Q A -1.6071
33 L A 0.0000
34 D A -2.3651
35 H A -2.2466
36 G A -0.9966
37 T A -0.5560
38 V A 0.2918
39 V A 0.0000
40 T A -1.4199
41 A A 0.0000
42 V A -0.8997
43 E A -2.1011
44 E A -2.1373
45 S A -1.8116
46 N A -1.7706
47 G A -1.3295
48 W A 0.0000
49 V A 0.0000
50 R A -2.0135
51 H A 0.0000
52 D A -1.5207
53 M A -0.0945
54 G A -0.8018
55 G A -1.0463
56 W A -1.2492
57 S A 0.0000
58 I A -0.8268
59 K A -0.6365
60 T A -0.4383
61 H A -0.8410
62 G A -0.9464
63 G A -0.9218
64 H A -0.7447
65 A A -0.0747
66 F A -0.1743
67 L A 0.0000
68 V A 0.8810
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 -0.5912 2.1975 View CSV PDB
4.5 -0.7148 2.0165 View CSV PDB
5.0 -0.8502 1.8288 View CSV PDB
5.5 -0.9806 1.6391 View CSV PDB
6.0 -1.091 1.4489 View CSV PDB
6.5 -1.1746 1.2597 View CSV PDB
7.0 -1.2356 1.0739 View CSV PDB
7.5 -1.2819 0.8983 View CSV PDB
8.0 -1.3129 0.7482 View CSV PDB
8.5 -1.3221 0.6444 View CSV PDB
9.0 -1.3072 0.5909 View CSV PDB