Project name: b85cc0c6816e2e4

Status: done

Started: 2025-12-26 07:22:11
Chain sequence(s) A: HMKQNPVDVLSEREFEVFMSLAKGKTTNEIAETLFLSPRTVGTHLYNIKQKLNANNSAEIALIAMRSGLID
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 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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b85cc0c6816e2e4/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:46)
Show buried residues
Minimal score value
-3.0308
Maximal score value
1.4495
Average score
-1.0239
Total score value
-72.6985
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 -1.1323
2 M A -0.6295
3 K A -2.1789
4 Q A -2.3369
5 N A -1.9690
6 P A -1.4078
7 V A 0.0000
8 D A -1.6263
9 V A 0.2679
10 L A -0.7020
11 S A -1.5279
12 E A -2.9129
13 R A -3.0308
14 E A 0.0000
15 F A -1.2994
16 E A -2.3434
17 V A 0.0000
18 F A 0.0000
19 M A -0.8054
20 S A -1.2293
21 L A -1.1291
22 A A 0.0000
23 K A -2.1168
24 G A -1.6521
25 K A -1.8245
26 T A -1.6351
27 T A -1.7327
28 N A -2.6215
29 E A -2.3020
30 I A 0.0000
31 A A 0.0000
32 E A -1.7663
33 T A -0.8789
34 L A -0.0404
35 F A 1.4495
36 L A 0.2240
37 S A -0.7551
38 P A -1.6380
39 R A -2.1350
40 T A -0.8800
41 V A 0.0000
42 G A -0.8271
43 T A -0.4210
44 H A -0.8237
45 L A -0.2200
46 Y A 0.2586
47 N A -0.8887
48 I A 0.0000
49 K A -1.9988
50 Q A -2.2645
51 K A -1.5729
52 L A -1.6092
53 N A -2.5519
54 A A 0.0000
55 N A -2.2519
56 N A -1.8321
57 S A -1.1564
58 A A -0.5229
59 E A -0.9661
60 I A 0.0000
61 A A -0.3988
62 L A 0.4338
63 I A -0.0214
64 A A 0.0000
65 M A -0.4238
66 R A -1.5753
67 S A -1.1960
68 G A -0.8211
69 L A -0.2222
70 I A -0.6551
71 D A -1.8721
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 -0.8351 4.2464 View CSV PDB
4.5 -0.9082 4.1575 View CSV PDB
5.0 -1.0038 4.015 View CSV PDB
5.5 -1.1032 3.8397 View CSV PDB
6.0 -1.185 3.6601 View CSV PDB
6.5 -1.2327 3.5043 View CSV PDB
7.0 -1.2429 3.3977 View CSV PDB
7.5 -1.2255 3.3436 View CSV PDB
8.0 -1.1924 3.3222 View CSV PDB
8.5 -1.1494 3.3149 View CSV PDB
9.0 -1.0989 3.3125 View CSV PDB