Project name: f1cc6aa3707379e

Status: done

Started: 2025-10-25 23:35:02
Chain sequence(s) A: SITCSGDKVGDKYASWYQQKPGQSPVLIIHQDNKRASGIPGRFAASNSGNTATLTISGTQAVDEADYYCQAWDSSTVVFGGGTKLTV
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f1cc6aa3707379e/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)
Show buried residues
Minimal score value
-3.4295
Maximal score value
1.7067
Average score
-0.6632
Total score value
-57.7012
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 -0.1151
2 I A -0.0621
3 T A -0.1373
4 C A -0.2304
5 S A -1.2347
6 G A -1.9589
7 D A -3.1046
8 K A -2.9695
9 V A 0.0000
10 G A -2.8645
11 D A -3.4295
12 K A -2.5658
13 Y A -0.7787
14 A A 0.0000
15 S A 0.0000
16 W A 0.0000
17 Y A 0.6994
18 Q A -0.3217
19 Q A -1.1132
20 K A -1.3252
21 P A -1.3401
22 G A -1.3856
23 Q A -1.7027
24 S A -0.8377
25 P A -0.1230
26 V A 1.0390
27 L A 0.8408
28 I A 0.0000
29 I A 0.0000
30 H A -1.5881
31 Q A -1.9643
32 D A -2.0282
33 N A -2.6742
34 K A -3.0213
35 R A -2.2818
36 A A -0.9236
37 S A -0.6932
38 G A -0.6505
39 I A -0.2724
40 P A -0.6555
41 G A -0.8908
42 R A -0.8003
43 F A 0.0000
44 A A -0.9879
45 A A 0.0000
46 S A -1.0692
47 N A -1.3614
48 S A -1.0930
49 G A -1.9174
50 N A -2.8416
51 T A -1.4387
52 A A 0.0000
53 T A -0.4110
54 L A 0.0000
55 T A -0.1952
56 I A -0.4331
57 S A -0.7964
58 G A -0.9398
59 T A -0.3728
60 Q A -0.4895
61 A A 0.5931
62 V A 1.2945
63 D A 0.0000
64 E A -0.6584
65 A A 0.0000
66 D A -1.3980
67 Y A 0.0000
68 Y A 0.2050
69 C A 0.0000
70 Q A 0.8689
71 A A 0.0000
72 W A -0.0448
73 D A -1.3030
74 S A -0.9585
75 S A -0.2527
76 T A 0.3259
77 V A 1.2185
78 V A 1.2084
79 F A 1.7067
80 G A 0.3743
81 G A -0.4101
82 G A -0.6034
83 T A -1.0684
84 K A -1.8406
85 L A -0.6164
86 T A 0.1458
87 V A 1.3243
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 -0.4384 4.0293 View CSV PDB
4.5 -0.4783 4.0117 View CSV PDB
5.0 -0.5231 3.9902 View CSV PDB
5.5 -0.5632 3.9671 View CSV PDB
6.0 -0.5896 3.9435 View CSV PDB
6.5 -0.597 3.9197 View CSV PDB
7.0 -0.587 3.8959 View CSV PDB
7.5 -0.5662 3.8723 View CSV PDB
8.0 -0.5393 3.8493 View CSV PDB
8.5 -0.5064 3.8281 View CSV PDB
9.0 -0.465 3.8111 View CSV PDB