Project name: 8ff2f8d0444a22e

Status: done

Started: 2025-12-26 07:26:46
Chain sequence(s) A: HMPENDPLIDINGIGPGTQQRLFDAGIKTFAQLASMDPNTLREIAGAAVTRRYNVEDWIEEARQRR
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 globular. Max 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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8ff2f8d0444a22e/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:20)
Show buried residues
Minimal score value
-3.6268
Maximal score value
0.0
Average score
-1.4473
Total score value
-95.5189
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 -0.8187
2 M A -0.1327
3 P A -1.1850
4 E A -2.1467
5 N A -1.5339
6 D A -1.6633
7 P A -1.0752
8 L A 0.0000
9 I A -0.6943
10 D A -1.9667
11 I A 0.0000
12 N A -1.8995
13 G A -1.3081
14 I A 0.0000
15 G A -0.8336
16 P A -1.0271
17 G A -1.1654
18 T A 0.0000
19 Q A -1.5808
20 Q A -2.3253
21 R A -2.2403
22 L A 0.0000
23 F A -1.8035
24 D A -2.4502
25 A A -1.3241
26 G A -1.3096
27 I A 0.0000
28 K A -1.9291
29 T A -1.5107
30 F A 0.0000
31 A A -1.6039
32 Q A -1.3217
33 L A 0.0000
34 A A 0.0000
35 S A -1.0826
36 M A -1.1695
37 D A -2.1877
38 P A -2.3738
39 N A -2.5123
40 T A -1.8883
41 L A 0.0000
42 R A -2.4344
43 E A -2.2888
44 I A -1.3482
45 A A 0.0000
46 G A -1.0601
47 A A -1.0320
48 A A -0.8070
49 V A -1.2406
50 T A -1.7860
51 R A -2.6780
52 R A -2.4908
53 Y A -1.7307
54 N A -2.3571
55 V A 0.0000
56 E A -2.9345
57 D A -3.4427
58 W A 0.0000
59 I A 0.0000
60 E A -3.6268
61 E A -3.3814
62 A A 0.0000
63 R A -3.5568
64 Q A -3.1429
65 R A -3.0505
66 R A -3.0660
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 -1.0085 1.8876 View CSV PDB
4.5 -1.1171 1.7199 View CSV PDB
5.0 -1.2532 1.601 View CSV PDB
5.5 -1.4005 1.5586 View CSV PDB
6.0 -1.5439 1.5153 View CSV PDB
6.5 -1.6712 1.4719 View CSV PDB
7.0 -1.7756 1.4285 View CSV PDB
7.5 -1.8593 1.3856 View CSV PDB
8.0 -1.9276 1.3442 View CSV PDB
8.5 -1.9812 1.3069 View CSV PDB
9.0 -2.017 1.2782 View CSV PDB