Project name: d2c1e36524ed87c

Status: done

Started: 2025-12-26 07:10:43
Chain sequence(s) A: HMNEVMETIYQWHEGRKIRQISGSLGIDRKTVRKYLGFLNELSVNRSDPLPGEQELIGKLNELMAQRAAI
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 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                                          (00:02:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d2c1e36524ed87c/tmp/folded.pdb                (00:02:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:40)
Show buried residues
Minimal score value
-3.7086
Maximal score value
1.299
Average score
-1.5811
Total score value
-110.6767
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 -1.4613
2 M A -1.2331
3 N A -1.9017
4 E A -1.5526
5 V A 0.0000
6 M A 0.0000
7 E A -1.2016
8 T A 0.0000
9 I A 0.0000
10 Y A -0.7208
11 Q A -1.3738
12 W A -1.5218
13 H A -2.1160
14 E A -2.5470
15 G A -2.1654
16 R A -2.6623
17 K A -2.9474
18 I A -2.6552
19 R A -3.1113
20 Q A -2.4896
21 I A 0.0000
22 S A 0.0000
23 G A -1.4972
24 S A -0.8791
25 L A -0.4916
26 G A -0.8329
27 I A -1.3641
28 D A -2.8846
29 R A -3.7086
30 K A -3.6530
31 T A -2.7119
32 V A 0.0000
33 R A -3.6001
34 K A -3.3414
35 Y A 0.0000
36 L A 0.0000
37 G A -1.8616
38 F A -1.4800
39 L A 0.0000
40 N A -2.1068
41 E A -1.5804
42 L A -1.0394
43 S A -1.2348
44 V A -1.4890
45 N A -2.3602
46 R A -2.3871
47 S A -1.8291
48 D A -2.0241
49 P A -1.1423
50 L A -0.9923
51 P A -1.3247
52 G A -1.8626
53 E A -2.6536
54 Q A -2.9095
55 E A -3.2095
56 L A 0.0000
57 I A -1.9312
58 G A -2.4357
59 K A -2.3971
60 L A 0.0000
61 N A -2.4421
62 E A -2.9926
63 L A -2.0783
64 M A -1.7113
65 A A -1.6463
66 Q A -2.0077
67 R A -1.7956
68 A A -0.5793
69 A A 0.1539
70 I A 1.2990
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 -1.6212 2.1852 View CSV PDB
4.5 -1.7009 2.1852 View CSV PDB
5.0 -1.8035 2.1852 View CSV PDB
5.5 -1.9087 2.1852 View CSV PDB
6.0 -1.9917 2.1852 View CSV PDB
6.5 -2.0352 2.1852 View CSV PDB
7.0 -2.037 2.1852 View CSV PDB
7.5 -2.0072 2.1852 View CSV PDB
8.0 -1.958 2.1852 View CSV PDB
8.5 -1.8961 2.1852 View CSV PDB
9.0 -1.8257 2.1852 View CSV PDB