Project name: 5d137e4dae650a7

Status: done

Started: 2026-02-25 09:40:31
Chain sequence(s) A: MTILSTFTSFSNPPKLNKSSFSSSTGSSLSMGSNSFAWGGGWGGFGGPKGGSFNVDIAGNLIWGVYGFIRGGVGLVKWRGLQKGCKQP
B: QQQQQQQQQQQQQQQQQQQQQQQ
input PDB
Selected Chain(s) A,B
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 all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5d137e4dae650a7/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:18)
Show buried residues
Minimal score value
-3.326
Maximal score value
2.1163
Average score
-0.9454
Total score value
-104.9368
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 M A 0.2475
2 T A 0.6206
3 I A 1.1400
4 L A 1.8523
5 S A 0.8826
6 T A 0.9004
7 F A 0.9998
8 T A 0.3132
9 S A -0.0669
10 F A 0.0000
11 S A -1.2370
12 N A -1.6183
13 P A -1.7862
14 P A -1.6108
15 K A -3.0376
16 L A 0.0000
17 N A -3.2248
18 K A -2.9232
19 S A -1.8180
20 S A -0.7294
21 F A 0.1479
22 S A -0.2665
23 S A -0.3801
24 S A -0.4406
25 T A -0.5438
26 G A -0.6972
27 S A -0.5257
28 S A -0.3600
29 L A 0.0789
30 S A -0.8453
31 M A 0.0000
32 G A -1.8668
33 S A -2.0401
34 N A -2.3742
35 S A -1.6230
36 F A -0.0249
37 A A 0.2268
38 W A 0.0941
39 G A -0.6605
40 G A -0.8348
41 G A -1.3589
42 W A 0.0000
43 G A -1.6862
44 G A -1.1482
45 F A -0.2795
46 G A -0.8125
47 G A -1.3877
48 P A -1.5228
49 K A -2.4756
50 G A -1.9408
51 G A -1.5014
52 S A -1.2827
53 F A 0.0000
54 N A -1.0447
55 V A 0.0000
56 D A 0.0000
57 I A 0.0000
58 A A 0.0000
59 G A -2.0697
60 N A -1.5291
61 L A -0.6961
62 I A 0.0000
63 W A 0.0000
64 G A 0.0000
65 V A -0.1022
66 Y A 0.0000
67 G A 0.8554
68 F A 1.5156
69 I A 2.1163
70 R A 0.2865
71 G A -0.0961
72 G A 0.6004
73 V A 1.7422
74 G A 1.3633
75 L A 1.0934
76 V A 1.4303
77 K A 0.0000
78 W A -0.4500
79 R A -1.2052
80 G A -1.4546
81 L A 0.0000
82 Q A -1.7303
83 K A -2.2942
84 G A -1.6351
85 C A -1.6722
86 K A -2.4230
87 Q A -2.0571
88 P A -1.4161
1 Q B -1.8580
2 Q B -2.7570
3 Q B -3.0635
4 Q B 0.0000
5 Q B -2.7824
6 Q B -2.6170
7 Q B -2.9627
8 Q B -2.3682
9 Q B -2.4193
10 Q B -2.8065
11 Q B -2.7938
12 Q B -2.7222
13 Q B -3.0529
14 Q B -2.3539
15 Q B 0.0000
16 Q B -2.1530
17 Q B 0.0000
18 Q B -2.8416
19 Q B -2.8819
20 Q B -3.3260
21 Q B -2.8762
22 Q B -3.2433
23 Q B -2.7572
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6875 3.5006 View CSV PDB
4.5 -0.6868 3.5006 View CSV PDB
5.0 -0.6843 3.5006 View CSV PDB
5.5 -0.6774 3.5006 View CSV PDB
6.0 -0.6605 3.5006 View CSV PDB
6.5 -0.6287 3.5006 View CSV PDB
7.0 -0.5837 3.5006 View CSV PDB
7.5 -0.5313 3.5006 View CSV PDB
8.0 -0.4761 3.5006 View CSV PDB
8.5 -0.42 3.5006 View CSV PDB
9.0 -0.3639 3.5006 View CSV PDB