Project name: 637

Status: done

Started: 2026-02-09 19:05:36
Chain sequence(s) A: GCCGGSDCTSCKGACTGCGSCTGCTTCTGSTSCSSASTCTGSTNCSAATTCTASTNCTNATTCTGSSNCSGATTCTGSSGCNGATACTTCSGCPGT
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/97697a3ae9a0510/tmp/folded.pdb                (00:00:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)
Show buried residues
Minimal score value
-2.2104
Maximal score value
0.3488
Average score
-0.5952
Total score value
-57.1405
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 -0.6655
2 C A -0.4339
3 C A 0.3488
4 G A -0.6012
5 G A -1.1580
6 S A -1.4441
7 D A -2.2104
8 C A 0.0000
9 T A -1.1407
10 S A -1.0555
11 C A -1.1968
12 K A -2.0150
13 G A -1.2417
14 A A -0.5682
15 C A 0.0000
16 T A -0.3013
17 G A -0.8970
18 C A 0.0000
19 G A -1.2057
20 S A -1.2067
21 C A 0.0000
22 T A -0.9549
23 G A -1.0892
24 C A 0.0000
25 T A -0.8434
26 T A -0.5570
27 C A 0.0000
28 T A -0.4603
29 G A -0.8849
30 S A 0.0000
31 T A -0.7884
32 S A -0.5408
33 C A 0.0000
34 S A -0.5788
35 S A -0.6553
36 A A 0.0000
37 S A -0.3124
38 T A -0.1783
39 C A 0.0000
40 T A -0.4444
41 G A -0.7623
42 S A 0.0000
43 T A -0.6983
44 N A -0.9649
45 C A 0.0000
46 S A -0.9001
47 A A -0.7416
48 A A 0.0000
49 T A -0.3704
50 T A -0.1434
51 C A 0.0000
52 T A -0.3001
53 A A -0.4309
54 S A 0.0000
55 T A -0.8303
56 N A -1.2187
57 C A 0.0000
58 T A -1.3710
59 N A -1.6588
60 A A 0.0000
61 T A -0.4853
62 T A -0.2744
63 C A 0.0000
64 T A -0.3912
65 G A -0.6849
66 S A 0.0000
67 S A -0.8840
68 N A -1.6769
69 C A 0.0000
70 S A -1.5577
71 G A -1.4404
72 A A 0.0000
73 T A -0.4683
74 T A -0.2611
75 C A 0.0000
76 T A -0.3343
77 G A -0.5835
78 S A 0.0000
79 S A -0.8953
80 G A -1.2846
81 C A 0.0000
82 N A -1.9767
83 G A -1.5014
84 A A 0.0000
85 T A -0.3860
86 A A -0.0241
87 C A -0.2156
88 T A -0.0939
89 T A -0.2676
90 C A -0.4846
91 S A -0.7221
92 G A -1.0917
93 C A -0.9347
94 P A -1.0693
95 G A -0.8670
96 T A -0.6121
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 -0.177 1.9049 View CSV PDB
4.5 -0.187 1.9049 View CSV PDB
5.0 -0.1982 1.9049 View CSV PDB
5.5 -0.2086 1.9049 View CSV PDB
6.0 -0.2165 1.9049 View CSV PDB
6.5 -0.2203 1.9049 View CSV PDB
7.0 -0.2206 1.9049 View CSV PDB
7.5 -0.2189 1.9049 View CSV PDB
8.0 -0.2161 1.9049 View CSV PDB
8.5 -0.2117 1.9049 View CSV PDB
9.0 -0.2047 1.9049 View CSV PDB