Project name: 1320

Status: done

Started: 2026-02-09 18:54:10
Chain sequence(s) A: SCCSGSSCSTCSGACTGCGSCTGCTTCTGSTDCANATTCTGSTSCTNASTCTGSSNCTTATTCTGSSSCTSATACTGSSGCPGG
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                                          (00:00:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f528638098cfd06/tmp/folded.pdb                (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)
Show buried residues
Minimal score value
-2.0535
Maximal score value
0.5056
Average score
-0.5174
Total score value
-43.4621
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 0.0281
2 C A 0.5056
3 C A -0.0566
4 S A -0.3742
5 G A -0.6870
6 S A -0.7140
7 S A -0.6367
8 C A -0.3178
9 S A -0.4628
10 T A -0.2460
11 C A 0.0000
12 S A -0.5905
13 G A -0.3205
14 A A -0.1315
15 C A 0.0000
16 T A -0.4672
17 G A -0.9147
18 C A 0.0000
19 G A -0.9241
20 S A -0.9381
21 C A 0.0000
22 T A -1.1624
23 G A -1.1601
24 C A 0.0000
25 T A -0.6066
26 T A -0.3927
27 C A 0.0000
28 T A -0.5974
29 G A -0.9169
30 S A 0.0000
31 T A -1.1096
32 D A -1.8084
33 C A 0.0000
34 A A -1.6254
35 N A -2.0535
36 A A 0.0000
37 T A -0.7538
38 T A -0.4630
39 C A 0.0000
40 T A -0.5436
41 G A -0.9252
42 S A 0.0000
43 T A -0.9132
44 S A -1.2344
45 C A 0.0000
46 T A -1.3641
47 N A -1.8477
48 A A 0.0000
49 S A -0.5271
50 T A -0.3244
51 C A 0.0000
52 T A -0.5538
53 G A -0.9389
54 S A 0.0000
55 S A -0.7715
56 N A -1.2427
57 C A 0.0000
58 T A -0.7337
59 T A -0.6876
60 A A 0.0000
61 T A -0.1460
62 T A -0.0720
63 C A 0.0000
64 T A -0.4994
65 G A -0.8952
66 S A 0.0000
67 S A -0.7746
68 S A -0.7600
69 C A 0.0000
70 T A -0.6384
71 S A -0.3053
72 A A 0.0000
73 T A -0.1243
74 A A 0.0835
75 C A -0.1546
76 T A -0.2933
77 G A -0.7088
78 S A -0.7268
79 S A -0.8142
80 G A -0.9358
81 C A -0.7124
82 P A -0.7487
83 G A -0.8568
84 G A -0.8733
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 -0.202 1.7501 View CSV PDB
4.5 -0.2139 1.7501 View CSV PDB
5.0 -0.2269 1.7501 View CSV PDB
5.5 -0.2402 1.7501 View CSV PDB
6.0 -0.2537 1.7501 View CSV PDB
6.5 -0.2672 1.7501 View CSV PDB
7.0 -0.2806 1.7501 View CSV PDB
7.5 -0.2937 1.7501 View CSV PDB
8.0 -0.306 1.7501 View CSV PDB
8.5 -0.3162 1.7501 View CSV PDB
9.0 -0.3229 1.7501 View CSV PDB