Project name: 1949

Status: done

Started: 2026-02-09 19:09:35
Chain sequence(s) A: SCCSGGSCTTCTGACTGCGSCTNATTCTGSSNCATATTCTGSSSCTSASTCTGSTTCSNATTCTGSSGCSGATACTTSGGCPGS
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/14bf2bb2e8029ac/tmp/folded.pdb                (00:00:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)
Show buried residues
Minimal score value
-1.6722
Maximal score value
0.6021
Average score
-0.4373
Total score value
-36.7326
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 0.0592
2 C A 0.6021
3 C A -0.0034
4 S A -0.6171
5 G A -0.9513
6 G A -0.9788
7 S A -0.7615
8 C A 0.0000
9 T A -0.6431
10 T A -0.2996
11 C A 0.0000
12 T A -0.4284
13 G A -0.1904
14 A A -0.0343
15 C A 0.0000
16 T A -0.4858
17 G A -0.9987
18 C A 0.0000
19 G A -0.9868
20 S A -0.9609
21 C A 0.0000
22 T A -0.9347
23 N A -1.3431
24 A A 0.0000
25 T A -0.4456
26 T A -0.1989
27 C A 0.0000
28 T A -0.5943
29 G A -0.9378
30 S A 0.0000
31 S A -0.8814
32 N A -1.0866
33 C A 0.0000
34 A A -0.5914
35 T A -0.6124
36 A A 0.0000
37 T A -0.2159
38 T A -0.1753
39 C A 0.0000
40 T A -0.5473
41 G A -0.8729
42 S A 0.0000
43 S A -0.6233
44 S A -0.5075
45 C A 0.0000
46 T A -0.7266
47 S A -0.7295
48 A A 0.0000
49 S A -0.6291
50 T A -0.3591
51 C A 0.0000
52 T A -0.4969
53 G A -0.8047
54 S A 0.0000
55 T A -0.4921
56 T A -0.6313
57 C A 0.0000
58 S A -1.1571
59 N A -1.6722
60 A A 0.0000
61 T A -0.5640
62 T A -0.2708
63 C A 0.0000
64 T A -0.3160
65 G A -0.6043
66 S A 0.0000
67 S A -0.6174
68 G A -0.8549
69 C A 0.0000
70 S A -1.1652
71 G A -1.2173
72 A A 0.0000
73 T A -0.2576
74 A A -0.0296
75 C A -0.0834
76 T A -0.0822
77 T A -0.2924
78 S A -0.4714
79 G A -0.7112
80 G A -0.9552
81 C A 0.0000
82 P A -0.8348
83 G A -0.8173
84 S A -0.6418
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 -0.1408 1.3292 View CSV PDB
4.5 -0.1408 1.3292 View CSV PDB
5.0 -0.1408 1.3292 View CSV PDB
5.5 -0.1408 1.3292 View CSV PDB
6.0 -0.1408 1.3292 View CSV PDB
6.5 -0.1408 1.3292 View CSV PDB
7.0 -0.1408 1.3292 View CSV PDB
7.5 -0.1408 1.3292 View CSV PDB
8.0 -0.1408 1.3292 View CSV PDB
8.5 -0.1408 1.3292 View CSV PDB
9.0 -0.1408 1.3292 View CSV PDB