Project name: 1228

Status: done

Started: 2026-02-09 19:07:40
Chain sequence(s) A: SCTSGQTCSTCTGACTGCGTCSGCTTCTGSTDCASATTCTGSTNCSSASTCTGSSNCATATTCTGSSSCTGATACTSSSGCPGS
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)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5393b3ce2153d00/tmp/folded.pdb                (00:00:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)
Show buried residues
Minimal score value
-1.6428
Maximal score value
0.0
Average score
-0.4532
Total score value
-38.0703
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 S A -0.3192
2 C A -0.3880
3 T A -0.5450
4 S A -0.9721
5 G A -1.3048
6 Q A -1.6428
7 T A -0.9963
8 C A 0.0000
9 S A -0.6446
10 T A -0.3060
11 C A 0.0000
12 T A -0.3348
13 G A -0.2705
14 A A -0.1251
15 C A 0.0000
16 T A -0.5090
17 G A -1.0091
18 C A 0.0000
19 G A -1.1441
20 T A -0.9410
21 C A 0.0000
22 S A -0.7281
23 G A -0.5757
24 C A 0.0000
25 T A -0.2928
26 T A -0.1862
27 C A 0.0000
28 T A -0.5234
29 G A -0.8966
30 S A 0.0000
31 T A -0.9836
32 D A -1.4454
33 C A 0.0000
34 A A -0.7323
35 S A -0.5910
36 A A 0.0000
37 T A -0.2692
38 T A -0.1946
39 C A 0.0000
40 T A -0.5394
41 G A -0.8959
42 S A 0.0000
43 T A -0.9886
44 N A -1.1786
45 C A 0.0000
46 S A -0.7138
47 S A -0.5038
48 A A 0.0000
49 S A -0.3163
50 T A -0.1995
51 C A 0.0000
52 T A -0.5272
53 G A -0.8606
54 S A 0.0000
55 S A -0.8157
56 N A -1.0958
57 C A 0.0000
58 A A -0.5720
59 T A -0.4306
60 A A 0.0000
61 T A -0.2213
62 T A -0.1215
63 C A 0.0000
64 T A -0.3944
65 G A -0.7149
66 S A 0.0000
67 S A -0.6996
68 S A -0.7465
69 C A 0.0000
70 T A -0.6691
71 G A -0.5886
72 A A 0.0000
73 T A -0.2620
74 A A -0.0650
75 C A -0.1766
76 T A -0.2053
77 S A -0.4570
78 S A -0.5529
79 S A -0.6734
80 G A -0.8604
81 C A 0.0000
82 P A -0.7486
83 G A -0.7732
84 S A -0.6309
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.238 1.4939 View CSV PDB
4.5 -0.2466 1.4939 View CSV PDB
5.0 -0.2565 1.4939 View CSV PDB
5.5 -0.2668 1.4939 View CSV PDB
6.0 -0.2772 1.4939 View CSV PDB
6.5 -0.2876 1.4939 View CSV PDB
7.0 -0.298 1.4939 View CSV PDB
7.5 -0.3083 1.4939 View CSV PDB
8.0 -0.318 1.4939 View CSV PDB
8.5 -0.3266 1.4939 View CSV PDB
9.0 -0.3328 1.4939 View CSV PDB