Project name: 72754453d9321b2

Status: done

Started: 2025-12-26 07:17:50
Chain sequence(s) A: HMIVTDQDLQYFVTTLKNVTKYDFTEYSDKSLKRRLQKVVTDFNLDLVGLLTNIKQDSSFAEKIVREITV
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[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                                          (00:03:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/72754453d9321b2/tmp/folded.pdb                (00:03:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:24)
Show buried residues
Minimal score value
-3.0354
Maximal score value
1.4273
Average score
-1.1314
Total score value
-79.2004
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 H A -0.3381
2 M A 0.3963
3 I A 1.4273
4 V A 0.0000
5 T A -1.0377
6 D A -2.8124
7 Q A -2.3189
8 D A -0.9958
9 L A 0.0000
10 Q A -1.6995
11 Y A -0.1453
12 F A 0.0000
13 V A 0.0000
14 T A -0.9017
15 T A -0.9308
16 L A 0.0000
17 K A -2.4764
18 N A -2.3890
19 V A -1.7038
20 T A -1.8115
21 K A -2.3221
22 Y A -1.6278
23 D A -2.2707
24 F A 0.0000
25 T A -1.5394
26 E A -1.8962
27 Y A -0.9141
28 S A -1.3713
29 D A -2.8515
30 K A -3.0026
31 S A -1.9724
32 L A 0.0000
33 K A -2.5002
34 R A -3.0082
35 R A -2.3708
36 L A 0.0000
37 Q A 0.0000
38 K A -3.0354
39 V A 0.0000
40 V A 0.0000
41 T A -2.0640
42 D A -2.3617
43 F A -1.3160
44 N A -1.9304
45 L A -0.9003
46 D A -1.1057
47 L A 0.3361
48 V A 1.2699
49 G A -0.0225
50 L A 0.0000
51 L A -0.0194
52 T A -1.0027
53 N A -1.5587
54 I A 0.0000
55 K A -2.8487
56 Q A -2.7273
57 D A -2.5333
58 S A -1.6453
59 S A -1.1863
60 F A -1.6026
61 A A 0.0000
62 E A -1.7541
63 K A -2.2618
64 I A 0.0000
65 V A 0.0000
66 R A -2.2973
67 E A -2.0954
68 I A 0.0000
69 T A -0.1519
70 V A 0.9990
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.447 1.7886 View CSV PDB
4.5 -1.555 1.7482 View CSV PDB
5.0 -1.6699 1.7204 View CSV PDB
5.5 -1.7765 1.7174 View CSV PDB
6.0 -1.8566 1.732 View CSV PDB
6.5 -1.8961 1.7389 View CSV PDB
7.0 -1.8965 1.7243 View CSV PDB
7.5 -1.8699 1.6952 View CSV PDB
8.0 -1.8224 1.6638 View CSV PDB
8.5 -1.7513 1.6403 View CSV PDB
9.0 -1.6549 1.6308 View CSV PDB