Project name: 739109dcdae35c1

Status: done

Started: 2025-12-26 05:04:53
Chain sequence(s) A: HMLQLVVQVNGKLRGHIEVPASASREEIEASARENENVLRHTEGQTIRKVIVVPGKLVNIVA
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.         (00:00:02)
[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                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/739109dcdae35c1/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)
Show buried residues
Minimal score value
-3.8254
Maximal score value
0.225
Average score
-1.2255
Total score value
-75.9811
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 -0.4556
2 M A -0.0986
3 L A -0.9352
4 Q A -1.9710
5 L A 0.0000
6 V A -0.4551
7 V A 0.0000
8 Q A -0.5378
9 V A 0.0000
10 N A -1.1785
11 G A -1.1815
12 K A -1.5174
13 L A 0.2185
14 R A -0.9699
15 G A -0.7220
16 H A -1.3038
17 I A 0.0000
18 E A -2.0777
19 V A 0.0000
20 P A -0.7671
21 A A -0.5004
22 S A -0.6875
23 A A -1.5666
24 S A -2.3507
25 R A -3.2491
26 E A -3.8254
27 E A -3.6012
28 I A 0.0000
29 E A -2.8055
30 A A -2.4199
31 S A -2.2322
32 A A 0.0000
33 R A -2.0027
34 E A -2.6210
35 N A -2.4536
36 E A -2.9548
37 N A -2.1939
38 V A 0.0000
39 L A -2.2207
40 R A -2.9551
41 H A -2.4443
42 T A 0.0000
43 E A -2.6896
44 G A -1.8396
45 Q A -1.5906
46 T A -1.1185
47 I A -1.0599
48 R A -2.3141
49 K A -2.1409
50 V A 0.0000
51 I A 0.2250
52 V A 0.0000
53 V A -0.0103
54 P A -0.8121
55 G A -1.1621
56 K A -1.6936
57 L A -0.4073
58 V A 0.0000
59 N A -0.3083
60 I A 0.0000
61 V A -0.8658
62 A A -1.1561
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 -1.3322 0.4253 View CSV PDB
4.5 -1.4144 0.428 View CSV PDB
5.0 -1.528 0.4362 View CSV PDB
5.5 -1.6474 0.4592 View CSV PDB
6.0 -1.7465 0.5138 View CSV PDB
6.5 -1.804 0.6119 View CSV PDB
7.0 -1.8105 0.7445 View CSV PDB
7.5 -1.7769 0.8941 View CSV PDB
8.0 -1.7225 1.05 View CSV PDB
8.5 -1.6599 1.2077 View CSV PDB
9.0 -1.5949 1.3648 View CSV PDB