Project name: 1979

Status: done

Started: 2026-02-09 18:56:16
Chain sequence(s) A: GCAGGGCTGATGACTGCGACTNCTTCTGSTDCANATTCTGSTSCTSASTCTGSTACTSATTCTGSSSCSGATACTSSSGCPGA
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                                          (00:00:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/969e811aa8c751c/tmp/folded.pdb                (00:00:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)
Show buried residues
Minimal score value
-1.9683
Maximal score value
0.0
Average score
-0.4969
Total score value
-41.2437
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 G A -0.6392
2 C A -0.4653
3 A A -0.4492
4 G A -0.8317
5 G A -0.9463
6 G A -0.9263
7 C A 0.0000
8 T A -0.8462
9 G A -0.9095
10 A A -0.8046
11 T A -0.9419
12 G A -0.5409
13 A A -0.3609
14 C A 0.0000
15 T A -0.6400
16 G A -0.9691
17 C A 0.0000
18 G A -0.8476
19 A A -0.8302
20 C A 0.0000
21 T A -1.3751
22 N A -1.9683
23 C A 0.0000
24 T A -0.8380
25 T A -0.5097
26 C A 0.0000
27 T A -0.5806
28 G A -0.9571
29 S A 0.0000
30 T A -0.7804
31 D A -1.1636
32 C A 0.0000
33 A A -1.1973
34 N A -1.8681
35 A A 0.0000
36 T A -0.4978
37 T A -0.2947
38 C A 0.0000
39 T A -0.5708
40 G A -0.9106
41 S A 0.0000
42 T A -0.5565
43 S A -0.6153
44 C A 0.0000
45 T A -0.6366
46 S A -0.7609
47 A A 0.0000
48 S A -0.2987
49 T A -0.1868
50 C A 0.0000
51 T A -0.5338
52 G A -0.8533
53 S A 0.0000
54 T A -0.4280
55 A A -0.3525
56 C A 0.0000
57 T A -0.5046
58 S A -0.5207
59 A A 0.0000
60 T A -0.2577
61 T A -0.1260
62 C A 0.0000
63 T A -0.3977
64 G A -0.7039
65 S A 0.0000
66 S A -0.5660
67 S A -0.5968
68 C A 0.0000
69 S A -0.7795
70 G A -0.6916
71 A A 0.0000
72 T A -0.2517
73 A A -0.0499
74 C A -0.1459
75 T A -0.1874
76 S A -0.4556
77 S A -0.5253
78 S A -0.6384
79 G A -0.8241
80 C A -0.6474
81 P A -0.7096
82 G A -0.6453
83 A A -0.3352
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 -0.1056 1.6611 View CSV PDB
4.5 -0.1112 1.6611 View CSV PDB
5.0 -0.1181 1.6611 View CSV PDB
5.5 -0.1256 1.6611 View CSV PDB
6.0 -0.1333 1.6611 View CSV PDB
6.5 -0.141 1.6611 View CSV PDB
7.0 -0.1488 1.6611 View CSV PDB
7.5 -0.1564 1.6611 View CSV PDB
8.0 -0.1639 1.6611 View CSV PDB
8.5 -0.1709 1.6611 View CSV PDB
9.0 -0.1765 1.6611 View CSV PDB