Project name: 599

Status: done

Started: 2026-02-09 19:04:42
Chain sequence(s) A: SCTAGTTCTTCTGACTGCGTCTGATTCTGSSGCTSATTCTGSTNCSSASTCTGSSNCTSATTCTGSSSCSGATACTSSSGCPGT
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                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b18c7a792bfeb02/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)
Show buried residues
Minimal score value
-1.0608
Maximal score value
0.0
Average score
-0.3914
Total score value
-32.8812
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 -0.2699
2 C A -0.1831
3 T A -0.2379
4 A A -0.4228
5 G A -0.5998
6 T A -0.4542
7 T A -0.3669
8 C A 0.0000
9 T A -0.2507
10 T A -0.2398
11 C A 0.0000
12 T A -0.3958
13 G A -0.4192
14 A A -0.2665
15 C A 0.0000
16 T A -0.4439
17 G A -0.7132
18 C A 0.0000
19 G A -0.5113
20 T A -0.4676
21 C A 0.0000
22 T A -0.5217
23 G A -0.6794
24 A A 0.0000
25 T A -0.3791
26 T A -0.2724
27 C A 0.0000
28 T A -0.5237
29 G A -0.8768
30 S A 0.0000
31 S A -0.6226
32 G A -0.5819
33 C A 0.0000
34 T A -0.6334
35 S A -0.6360
36 A A 0.0000
37 T A -0.3062
38 T A -0.1554
39 C A 0.0000
40 T A -0.6062
41 G A -0.9490
42 S A 0.0000
43 T A -0.8568
44 N A -1.0461
45 C A 0.0000
46 S A -0.7587
47 S A -0.6443
48 A A 0.0000
49 S A -0.3221
50 T A -0.1956
51 C A 0.0000
52 T A -0.5761
53 G A -0.9332
54 S A 0.0000
55 S A -0.9144
56 N A -1.0608
57 C A 0.0000
58 T A -0.7925
59 S A -0.7142
60 A A 0.0000
61 T A -0.2789
62 T A -0.1490
63 C A 0.0000
64 T A -0.4179
65 G A -0.7572
66 S A 0.0000
67 S A -0.7118
68 S A -0.8692
69 C A 0.0000
70 S A -0.9064
71 G A -0.8770
72 A A 0.0000
73 T A -0.2499
74 A A -0.0224
75 C A -0.1131
76 T A -0.1910
77 S A -0.4572
78 S A -0.5444
79 S A -0.6028
80 G A -0.8626
81 C A 0.0000
82 P A -0.7836
83 G A -0.7553
84 T A -0.5303
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 -0.2231 1.4219 View CSV PDB
4.5 -0.2231 1.4219 View CSV PDB
5.0 -0.2231 1.4219 View CSV PDB
5.5 -0.2231 1.4219 View CSV PDB
6.0 -0.2231 1.4219 View CSV PDB
6.5 -0.2231 1.4219 View CSV PDB
7.0 -0.2231 1.4219 View CSV PDB
7.5 -0.2231 1.4219 View CSV PDB
8.0 -0.2231 1.4219 View CSV PDB
8.5 -0.2231 1.4219 View CSV PDB
9.0 -0.2231 1.4219 View CSV PDB