Project name: 33f18ed0027e10e

Status: done

Started: 2026-02-25 08:10:46
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                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/33f18ed0027e10e/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:21)
Show buried residues
Minimal score value
-3.3649
Maximal score value
2.2897
Average score
-1.0254
Total score value
-113.8189
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 -0.1086
2 T A 0.2490
3 I A 0.0000
4 L A 1.3095
5 S A 0.5661
6 T A 0.5525
7 F A 0.3908
8 T A -0.0828
9 S A -0.2513
10 F A 0.0000
11 S A -1.2870
12 N A -1.7506
13 P A -1.7869
14 P A -1.5577
15 K A -2.6660
16 L A 0.0000
17 N A -2.4113
18 K A -2.5917
19 S A -1.6655
20 S A -0.8217
21 F A 0.0000
22 S A -0.5640
23 S A -0.5522
24 S A -0.5620
25 T A -0.5824
26 G A -0.7077
27 S A -0.5557
28 S A -0.4487
29 L A -0.0303
30 S A -0.8659
31 M A 0.0000
32 G A -1.3756
33 S A -1.3609
34 N A -1.6838
35 S A -0.7186
36 F A -0.0232
37 A A 0.1045
38 W A -0.0892
39 G A -0.7396
40 G A -1.0222
41 G A -1.3687
42 W A 0.0000
43 G A -1.6169
44 G A -1.3697
45 F A -0.6120
46 G A -0.9143
47 G A -1.2763
48 P A -1.3948
49 K A -2.4230
50 G A -1.9368
51 G A -1.4389
52 S A -1.0419
53 F A 0.0000
54 N A -0.9416
55 V A 0.0000
56 D A -0.3391
57 I A 0.0000
58 A A 0.0000
59 G A 0.0000
60 N A -1.8641
61 L A -0.8312
62 I A 0.0000
63 W A 0.0000
64 G A 0.0000
65 V A -0.3486
66 Y A 0.0937
67 G A 1.1533
68 F A 2.2897
69 I A 2.2874
70 R A -0.3281
71 G A -0.5671
72 G A 0.0878
73 V A 1.7807
74 G A 1.4188
75 L A 1.5560
76 V A 1.3355
77 K A -1.2334
78 W A -1.4117
79 R A -2.4472
80 G A -1.9806
81 L A 0.0000
82 Q A -1.9579
83 K A -2.4967
84 G A -1.4385
85 C A -1.7764
86 K A -2.6859
87 Q A -2.0513
88 P A -1.1829
1 Q B -2.1191
2 Q B -2.8475
3 Q B -3.1697
4 Q B -3.3649
5 Q B -2.9404
6 Q B -2.4488
7 Q B -2.7723
8 Q B -2.8650
9 Q B -2.8464
10 Q B -3.2330
11 Q B -2.9322
12 Q B -2.8463
13 Q B -2.7829
14 Q B -2.4459
15 Q B -2.0336
16 Q B 0.0000
17 Q B 0.0000
18 Q B -2.7900
19 Q B -2.8208
20 Q B -2.9468
21 Q B -3.1907
22 Q B -3.1284
23 Q B -2.3308
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 -0.9243 3.9401 View CSV PDB
4.5 -0.9235 3.9408 View CSV PDB
5.0 -0.9207 3.943 View CSV PDB
5.5 -0.9122 3.9496 View CSV PDB
6.0 -0.8914 3.9675 View CSV PDB
6.5 -0.8528 4.0066 View CSV PDB
7.0 -0.7984 4.0698 View CSV PDB
7.5 -0.7349 4.1491 View CSV PDB
8.0 -0.6677 4.2355 View CSV PDB
8.5 -0.5994 4.3242 View CSV PDB
9.0 -0.5313 4.4134 View CSV PDB