Project name: 1820

Status: done

Started: 2026-02-09 18:55:40
Chain sequence(s) A: SCCSGSSCSTCKGACTGCGSCTGCTTCTGSTDCANATTCTGSTSCTNASTCTGSSNCTTATTCTGSSSCAGATACTTSSGCPGT
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5871497c681ee1b/tmp/folded.pdb                (00:00:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:28)
Show buried residues
Minimal score value
-2.1201
Maximal score value
0.3723
Average score
-0.5083
Total score value
-42.7006
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 -0.1250
2 C A 0.3723
3 C A -0.0910
4 S A -0.3213
5 G A -0.6338
6 S A -0.6259
7 S A -0.6048
8 C A 0.0000
9 S A -0.7527
10 T A -0.6338
11 C A 0.0000
12 K A -1.8979
13 G A -0.7546
14 A A -0.1998
15 C A 0.0000
16 T A -0.4563
17 G A -0.8983
18 C A 0.0000
19 G A -0.8421
20 S A -0.7891
21 C A 0.0000
22 T A -1.1878
23 G A -1.3753
24 C A 0.0000
25 T A -0.8458
26 T A -0.4589
27 C A 0.0000
28 T A -0.5872
29 G A -0.9066
30 S A 0.0000
31 T A -0.9455
32 D A -1.5379
33 C A 0.0000
34 A A -1.4968
35 N A -2.1201
36 A A 0.0000
37 T A -0.7528
38 T A -0.4693
39 C A 0.0000
40 T A -0.5628
41 G A -0.8983
42 S A 0.0000
43 T A -0.8274
44 S A -1.1312
45 C A 0.0000
46 T A -1.3453
47 N A -1.8555
48 A A 0.0000
49 S A -0.5736
50 T A -0.3266
51 C A 0.0000
52 T A -0.5075
53 G A -0.8245
54 S A 0.0000
55 S A -0.7911
56 N A -1.1842
57 C A 0.0000
58 T A -0.7833
59 T A -0.7613
60 A A 0.0000
61 T A -0.2204
62 T A -0.1331
63 C A 0.0000
64 T A -0.3434
65 G A -0.6346
66 S A 0.0000
67 S A -0.6936
68 S A -0.7851
69 C A 0.0000
70 A A -0.5790
71 G A -0.5199
72 A A 0.0000
73 T A -0.2017
74 A A -0.0117
75 C A -0.1089
76 T A -0.1209
77 T A -0.2831
78 S A -0.4495
79 S A -0.5952
80 G A -0.8578
81 C A 0.0000
82 P A -0.6825
83 G A -0.6832
84 T A -0.4863
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 -0.2308 2.0093 View CSV PDB
4.5 -0.2391 2.0093 View CSV PDB
5.0 -0.2489 2.0093 View CSV PDB
5.5 -0.2582 2.0093 View CSV PDB
6.0 -0.2647 2.0093 View CSV PDB
6.5 -0.2669 2.0093 View CSV PDB
7.0 -0.2652 2.0093 View CSV PDB
7.5 -0.2614 2.0093 View CSV PDB
8.0 -0.2565 2.0093 View CSV PDB
8.5 -0.2506 2.0093 View CSV PDB
9.0 -0.2427 2.0093 View CSV PDB