Project name: 201

Status: done

Started: 2026-02-09 19:03:48
Chain sequence(s) A: SCCSGSSCTTCTGACTGCGSCTNATTCTGSTSCTSASTCTGSSQCTGATTCTGSSSCSNATACTSNTGCSGATACTTSSGCPGS
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/93f7d2400bbb697/tmp/folded.pdb                (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:11)
Show buried residues
Minimal score value
-1.6962
Maximal score value
0.5276
Average score
-0.4302
Total score value
-36.1397
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 0.1173
2 C A 0.5276
3 C A 0.1016
4 S A -0.3420
5 G A -0.5680
6 S A -0.6840
7 S A -0.5280
8 C A -0.3093
9 T A -0.2209
10 T A -0.4014
11 C A 0.0000
12 T A -0.4236
13 G A -0.2652
14 A A -0.0236
15 C A 0.0000
16 T A -0.3912
17 G A -0.7798
18 C A 0.0000
19 G A -0.5294
20 S A -0.4296
21 C A 0.0000
22 T A -0.8182
23 N A -1.4905
24 A A 0.0000
25 T A -0.4680
26 T A -0.2682
27 C A 0.0000
28 T A -0.5727
29 G A -0.9708
30 S A 0.0000
31 T A -0.7050
32 S A -0.5982
33 C A 0.0000
34 T A -0.7364
35 S A -0.9807
36 A A 0.0000
37 S A -0.5192
38 T A -0.1935
39 C A 0.0000
40 T A -0.6549
41 G A -1.0447
42 S A 0.0000
43 S A -0.9141
44 Q A -1.1081
45 C A 0.0000
46 T A -0.8609
47 G A -1.0775
48 A A 0.0000
49 T A -0.4266
50 T A -0.1486
51 C A 0.0000
52 T A -0.4739
53 G A -0.8255
54 S A 0.0000
55 S A -0.7768
56 S A -0.7821
57 C A 0.0000
58 S A -1.1404
59 N A -1.6962
60 A A 0.0000
61 T A -0.5203
62 A A -0.2566
63 C A 0.0000
64 T A -0.2754
65 S A -0.5489
66 N A 0.0000
67 T A -0.4774
68 G A -0.5891
69 C A 0.0000
70 S A -0.9620
71 G A -1.2501
72 A A -0.9068
73 T A -0.5105
74 A A -0.1418
75 C A -0.2622
76 T A -0.1619
77 T A -0.2311
78 S A -0.4125
79 S A -0.4402
80 G A -0.5172
81 C A -0.4309
82 P A -0.6749
83 G A -0.7239
84 S A -0.4448
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 -0.254 1.5075 View CSV PDB
4.5 -0.254 1.5075 View CSV PDB
5.0 -0.254 1.5075 View CSV PDB
5.5 -0.254 1.5075 View CSV PDB
6.0 -0.254 1.5075 View CSV PDB
6.5 -0.254 1.5075 View CSV PDB
7.0 -0.254 1.5075 View CSV PDB
7.5 -0.254 1.5075 View CSV PDB
8.0 -0.254 1.5075 View CSV PDB
8.5 -0.254 1.5075 View CSV PDB
9.0 -0.254 1.5075 View CSV PDB