Project name: 7920c62e732910d

Status: done

Started: 2025-12-26 12:08:20
Chain sequence(s) A: HMGEFYTFDIIGLQVLDLEGKTLGEVTNVLKTGSNDVYVTRRQAGEELLIPALKKVVREINVKEGFLRVDL
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                                          (00:02:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7920c62e732910d/tmp/folded.pdb                (00:02:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:24)
Show buried residues
Minimal score value
-3.7542
Maximal score value
1.9556
Average score
-1.0813
Total score value
-76.7736
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 -0.5637
2 M A 0.7465
3 G A 0.1720
4 E A 0.0608
5 F A 1.9556
6 Y A 1.8345
7 T A 0.9998
8 F A 1.8481
9 D A 0.1660
10 I A 0.0000
11 I A 0.4615
12 G A -0.8398
13 L A 0.0000
14 Q A -1.9404
15 V A 0.0000
16 L A -1.5502
17 D A -1.3452
18 L A -1.2761
19 E A -2.3741
20 G A -1.8316
21 K A -2.3910
22 T A -1.7988
23 L A -1.6322
24 G A -2.8983
25 E A -3.0631
26 V A 0.0000
27 T A -1.4006
28 N A -0.5872
29 V A 0.1356
30 L A -0.4892
31 K A -2.0061
32 T A -1.3034
33 G A -1.1594
34 S A -1.0390
35 N A -1.1795
36 D A -1.3713
37 V A -0.1101
38 Y A 0.0000
39 V A 0.0000
40 T A 0.0000
41 R A -3.6020
42 R A -3.7542
43 Q A -2.8797
44 A A -2.0423
45 G A -2.6293
46 E A -3.6385
47 E A -3.2522
48 L A -0.9132
49 L A 1.1290
50 I A 0.0000
51 P A 0.1394
52 A A -0.7833
53 L A -1.2949
54 K A -3.0394
55 K A -2.7791
56 V A 0.0000
57 V A -2.1440
58 R A -3.4208
59 E A -2.3118
60 I A -1.1756
61 N A -1.3691
62 V A -0.9792
63 K A -2.3816
64 E A -2.5071
65 G A -1.6977
66 F A -1.2213
67 L A 0.0000
68 R A -1.7684
69 V A 0.0000
70 D A -1.5226
71 L A 0.8352
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 -0.7655 6.0066 View CSV PDB
4.5 -0.8761 5.8114 View CSV PDB
5.0 -1.0183 5.5741 View CSV PDB
5.5 -1.1631 5.3192 View CSV PDB
6.0 -1.2773 5.0636 View CSV PDB
6.5 -1.3365 4.8211 View CSV PDB
7.0 -1.3386 4.6008 View CSV PDB
7.5 -1.3008 4.4016 View CSV PDB
8.0 -1.2422 4.2196 View CSV PDB
8.5 -1.1713 4.083 View CSV PDB
9.0 -1.0895 4.0225 View CSV PDB