Project name: 61cab8547974eb0

Status: done

Started: 2025-12-26 07:20:56
Chain sequence(s) A: HMNITIDNFRNLYFQMPKGQRSIRRLHKELKVKFKNKKTLPSLATIFRYSKKENWIEQSTIVDS
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                                          (00:02:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/61cab8547974eb0/tmp/folded.pdb                (00:02:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:49)
Show buried residues
Minimal score value
-3.5773
Maximal score value
2.325
Average score
-1.1974
Total score value
-76.6355
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 -0.8336
2 M A -0.0294
3 N A -1.0409
4 I A -0.4289
5 T A -0.4980
6 I A -0.5546
7 D A -2.1162
8 N A -1.6997
9 F A 0.0000
10 R A -1.6280
11 N A -2.1415
12 L A -1.5899
13 Y A 0.0000
14 F A -0.5938
15 Q A -1.4901
16 M A 0.0000
17 P A -1.7911
18 K A -2.4006
19 G A -1.8162
20 Q A -2.0163
21 R A -1.7084
22 S A -1.4372
23 I A 0.0000
24 R A -3.0512
25 R A -3.5773
26 L A 0.0000
27 H A -2.5345
28 K A -3.5072
29 E A -3.0806
30 L A 0.0000
31 K A -2.7970
32 V A -1.4664
33 K A -2.5178
34 F A -2.5051
35 K A -3.1101
36 N A -2.9033
37 K A -2.8831
38 K A -2.5782
39 T A -1.5057
40 L A -0.6796
41 P A 0.2383
42 S A -0.1711
43 L A -0.4502
44 A A -0.0202
45 T A -0.1130
46 I A 0.0000
47 F A -0.8301
48 R A -2.4380
49 Y A -1.6121
50 S A -1.6972
51 K A -3.1595
52 K A -3.2454
53 E A -2.4083
54 N A -2.5188
55 W A 0.0000
56 I A 0.7929
57 E A -0.9360
58 Q A 0.1995
59 S A 0.0000
60 T A 0.8093
61 I A 2.3250
62 V A 2.0713
63 D A 0.3223
64 S A 0.7173
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 -1.8413 3.4271 View CSV PDB
4.5 -1.8851 3.3287 View CSV PDB
5.0 -1.9348 3.1995 View CSV PDB
5.5 -1.9703 3.057 View CSV PDB
6.0 -1.9618 2.9183 View CSV PDB
6.5 -1.8864 2.8005 View CSV PDB
7.0 -1.7513 2.7155 View CSV PDB
7.5 -1.5819 2.6587 View CSV PDB
8.0 -1.3969 2.6186 View CSV PDB
8.5 -1.2034 2.5901 View CSV PDB
9.0 -1.0031 2.5729 View CSV PDB