Project name: 377bcf5ff9f055b

Status: done

Started: 2025-12-26 05:00:08
Chain sequence(s) A: HMSGENYLETILMLEQKNGTVRSIDIANELAFSKPSVSRAMSILRSAGYITMDKNNLILLTREGRQKA
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:02:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/377bcf5ff9f055b/tmp/folded.pdb                (00:02:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:55)
Show buried residues
Minimal score value
-3.7504
Maximal score value
0.1826
Average score
-1.2145
Total score value
-82.5837
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 -1.0051
2 M A -0.7081
3 S A -0.9730
4 G A -1.2074
5 E A -2.1875
6 N A -1.8357
7 Y A 0.0000
8 L A 0.0000
9 E A -1.9112
10 T A 0.0000
11 I A 0.0000
12 L A -0.6249
13 M A -0.9857
14 L A 0.0000
15 E A -1.9157
16 Q A -2.4467
17 K A -2.9771
18 N A -2.7661
19 G A -1.9502
20 T A -1.2378
21 V A 0.0000
22 R A -1.1245
23 S A -1.0837
24 I A -0.6808
25 D A -1.4923
26 I A 0.0000
27 A A 0.0000
28 N A -1.8462
29 E A -1.8427
30 L A -0.5550
31 A A -0.5348
32 F A 0.0999
33 S A -0.7083
34 K A -2.0354
35 P A -1.5709
36 S A -1.2519
37 V A 0.0000
38 S A -1.4366
39 R A -2.1424
40 A A 0.0000
41 M A 0.0000
42 S A -0.8260
43 I A 0.1252
44 L A 0.0000
45 R A -1.6499
46 S A -0.7011
47 A A -0.6377
48 G A -1.3174
49 Y A -1.8274
50 I A 0.0000
51 T A -0.3854
52 M A -1.0331
53 D A -1.7099
54 K A -2.7131
55 N A -2.6479
56 N A -1.9948
57 L A -1.0715
58 I A 0.0000
59 L A 0.1826
60 L A 0.0000
61 T A -2.0808
62 R A -3.4461
63 E A -3.7504
64 G A 0.0000
65 R A -3.1128
66 Q A -3.3310
67 K A -3.3748
68 A A -2.3426
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.5234 1.2777 View CSV PDB
4.5 -1.5716 1.2603 View CSV PDB
5.0 -1.6318 1.2364 View CSV PDB
5.5 -1.6879 1.2236 View CSV PDB
6.0 -1.7216 1.2384 View CSV PDB
6.5 -1.7208 1.2812 View CSV PDB
7.0 -1.6857 1.3499 View CSV PDB
7.5 -1.6265 1.4428 View CSV PDB
8.0 -1.554 1.5518 View CSV PDB
8.5 -1.4746 1.667 View CSV PDB
9.0 -1.3925 1.7809 View CSV PDB