Project name: 05_258

Status: done

Started: 2026-02-23 18:08:50
Chain sequence(s) A: DCNSGSSCSSCSGACTGCGSCAGNTTCTGSTSCSGATTCTGSSSCTSATTCTGSTTCTGATTCTGSSNCVGATACTGSTGCPGT
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                                          (00:00:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8f1f854c82a1552/tmp/folded.pdb                (00:00:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)
Show buried residues
Minimal score value
-2.0839
Maximal score value
0.6464
Average score
-0.4806
Total score value
-40.3695
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 D A -2.0839
2 C A -1.5764
3 N A -1.9231
4 S A -1.1591
5 G A -0.8965
6 S A -0.7434
7 S A -0.7082
8 C A 0.0000
9 S A -0.5271
10 S A -0.3954
11 C A -0.6156
12 S A -0.7034
13 G A -0.8815
14 A A -1.0137
15 C A 0.0000
16 T A -1.2227
17 G A -1.1227
18 C A 0.0000
19 G A -0.6685
20 S A -0.5159
21 C A 0.0000
22 A A -0.5493
23 G A -0.7996
24 N A 0.0000
25 T A -0.3516
26 T A -0.4667
27 C A 0.0000
28 T A -0.6536
29 G A -0.9337
30 S A 0.0000
31 T A -0.5361
32 S A -0.4303
33 C A 0.0000
34 S A -0.5748
35 G A -0.7852
36 A A 0.0000
37 T A -0.3458
38 T A -0.1877
39 C A 0.0000
40 T A -0.6100
41 G A -0.9715
42 S A 0.0000
43 S A -0.5599
44 S A -0.4899
45 C A 0.0000
46 T A -0.3164
47 S A -0.7294
48 A A 0.0000
49 T A -0.3243
50 T A -0.1856
51 C A 0.0000
52 T A -0.6180
53 G A -1.1085
54 S A 0.0000
55 T A -0.7530
56 T A -0.5060
57 C A 0.0000
58 T A -0.1251
59 G A -0.4746
60 A A 0.0000
61 T A -0.3003
62 T A -0.1538
63 C A 0.0000
64 T A -0.5358
65 G A -1.0663
66 S A 0.0000
67 S A -1.0907
68 N A -1.0671
69 C A 0.0000
70 V A 0.6464
71 G A -0.0901
72 A A -0.1094
73 T A -0.0521
74 A A 0.0038
75 C A -0.0604
76 T A -0.3357
77 G A -0.7367
78 S A -0.8932
79 T A -0.7328
80 G A -0.7446
81 C A -0.3954
82 P A -0.4661
83 G A -0.6420
84 T A -0.4035
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 -0.1995 2.1614 View CSV PDB
4.5 -0.2133 2.1614 View CSV PDB
5.0 -0.2275 2.1614 View CSV PDB
5.5 -0.2419 2.1614 View CSV PDB
6.0 -0.2563 2.1614 View CSV PDB
6.5 -0.2706 2.1614 View CSV PDB
7.0 -0.2846 2.1614 View CSV PDB
7.5 -0.2976 2.1614 View CSV PDB
8.0 -0.3084 2.1614 View CSV PDB
8.5 -0.3154 2.1614 View CSV PDB
9.0 -0.3189 2.1614 View CSV PDB