Project name: 8381e96fac383f1

Status: done

Started: 2026-02-13 16:20:52
Chain sequence(s) A: QCTGGADCTSCTGACTGCGNCPNAVTCTNSQHCVKANTCTGSTDCNTAQTCTNSKDCFEANTCTDSTNCYKATACTNSSGCPGH
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)
[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                                          (00:00:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8381e96fac383f1/tmp/folded.pdb                (00:00:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)
Show buried residues
Minimal score value
-2.8771
Maximal score value
0.6745
Average score
-1.0351
Total score value
-86.9463
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 Q A -1.1410
2 C A -0.7485
3 T A -0.9254
4 G A -1.2214
5 G A -1.1862
6 A A -1.4824
7 D A -2.2224
8 C A 0.0000
9 T A -0.9197
10 S A -0.6580
11 C A -0.3303
12 T A -0.2915
13 G A -0.1842
14 A A 0.1090
15 C A 0.0000
16 T A -0.9271
17 G A -1.3651
18 C A 0.0000
19 G A -1.8454
20 N A -1.8190
21 C A -1.2493
22 P A -0.9315
23 N A -1.3101
24 A A 0.0000
25 V A 0.6745
26 T A -0.1941
27 C A 0.0000
28 T A -0.7454
29 N A -1.5356
30 S A -1.7231
31 Q A -2.1853
32 H A -1.8199
33 C A 0.0000
34 V A -1.3994
35 K A -2.1043
36 A A 0.0000
37 N A -1.5454
38 T A -1.0207
39 C A 0.0000
40 T A -0.7832
41 G A -1.5652
42 S A 0.0000
43 T A -2.1976
44 D A -2.0466
45 C A 0.0000
46 N A -2.3729
47 T A -2.0652
48 A A 0.0000
49 Q A -2.4416
50 T A -1.6423
51 C A 0.0000
52 T A -1.3883
53 N A -2.3672
54 S A 0.0000
55 K A -2.8771
56 D A -2.0652
57 C A 0.0000
58 F A -1.3284
59 E A -2.5862
60 A A 0.0000
61 N A -1.6840
62 T A -1.0702
63 C A 0.0000
64 T A -1.3947
65 D A -2.5486
66 S A 0.0000
67 T A -1.6688
68 N A -1.2365
69 C A 0.0000
70 Y A -0.2533
71 K A -1.5791
72 A A -1.1231
73 T A -0.5601
74 A A -0.3605
75 C A -0.7197
76 T A -0.9896
77 N A -1.7983
78 S A -1.8390
79 S A -1.3719
80 G A -1.1152
81 C A 0.0000
82 P A -0.9486
83 G A -1.2710
84 H A -1.4389
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 -0.5781 0.9543 View CSV PDB
4.5 -0.6159 0.9543 View CSV PDB
5.0 -0.6604 0.9543 View CSV PDB
5.5 -0.7016 0.9543 View CSV PDB
6.0 -0.7282 0.9543 View CSV PDB
6.5 -0.7341 0.9543 View CSV PDB
7.0 -0.7232 1.0663 View CSV PDB
7.5 -0.7037 1.186 View CSV PDB
8.0 -0.6806 1.2882 View CSV PDB
8.5 -0.6534 1.3817 View CSV PDB
9.0 -0.6194 1.4707 View CSV PDB