Project name: 667

Status: done

Started: 2026-02-09 19:06:24
Chain sequence(s) A: GCCGGSDCTTCTGACTGCGSCLGCSTCTGSSACSNATTCTGSTTCTNASTCTGSTACTSATTCTGSSSCAGATACTSSSGCPGS
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                                          (00:00:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/979499f554ecdba/tmp/folded.pdb                (00:00:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:01)
Show buried residues
Minimal score value
-2.0621
Maximal score value
0.3073
Average score
-0.4268
Total score value
-35.8552
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 -0.2927
2 C A -0.1174
3 C A 0.3073
4 G A -0.6242
5 G A -1.1764
6 S A -1.4668
7 D A -2.0621
8 C A 0.0000
9 T A -0.5262
10 T A -0.3582
11 C A 0.0000
12 T A -0.2775
13 G A -0.4502
14 A A -0.1956
15 C A 0.0000
16 T A -0.3181
17 G A -0.6351
18 C A 0.0000
19 G A -1.1349
20 S A -0.8586
21 C A 0.0000
22 L A -0.0194
23 G A -0.4207
24 C A 0.0000
25 S A -0.4804
26 T A -0.3535
27 C A 0.0000
28 T A -0.4638
29 G A -0.8383
30 S A 0.0000
31 S A -0.4999
32 A A -0.2899
33 C A 0.0000
34 S A -0.9066
35 N A -1.6367
36 A A 0.0000
37 T A -0.7822
38 T A -0.4721
39 C A 0.0000
40 T A -0.5626
41 G A -0.8916
42 S A 0.0000
43 T A -0.3449
44 T A -0.3396
45 C A 0.0000
46 T A -1.0560
47 N A -1.8542
48 A A 0.0000
49 S A -0.7002
50 T A -0.3226
51 C A 0.0000
52 T A -0.5465
53 G A -0.8659
54 S A 0.0000
55 T A -0.4161
56 A A -0.3462
57 C A 0.0000
58 T A -0.6265
59 S A -0.8261
60 A A 0.0000
61 T A -0.3450
62 T A -0.1053
63 C A 0.0000
64 T A -0.4000
65 G A -0.7621
66 S A 0.0000
67 S A -0.5033
68 S A -0.4977
69 C A 0.0000
70 A A -0.4980
71 G A -0.5371
72 A A 0.0000
73 T A -0.1785
74 A A 0.0392
75 C A -0.0209
76 T A -0.1732
77 S A -0.4394
78 S A -0.5143
79 S A -0.5738
80 G A -0.7370
81 C A -0.5571
82 P A -0.6761
83 G A -0.7327
84 S A -0.5937
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 -0.0423 1.9242 View CSV PDB
4.5 -0.0561 1.9242 View CSV PDB
5.0 -0.0702 1.9242 View CSV PDB
5.5 -0.0845 1.9242 View CSV PDB
6.0 -0.0988 1.9242 View CSV PDB
6.5 -0.113 1.9242 View CSV PDB
7.0 -0.1268 1.9242 View CSV PDB
7.5 -0.1398 1.9242 View CSV PDB
8.0 -0.1505 1.9242 View CSV PDB
8.5 -0.1575 1.9242 View CSV PDB
9.0 -0.1609 1.9242 View CSV PDB