Project name: a36064d5472c662

Status: done

Started: 2025-12-26 14:17:12
Chain sequence(s) A: HMVRYELQRLPGAPLQRGTVDAGTTLVSLLDSLQLHRDVIVKLNGRALPDDYDISRPLRSGDVVAVFDQP
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a36064d5472c662/tmp/folded.pdb                (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:20)
Show buried residues
Minimal score value
-2.894
Maximal score value
1.3494
Average score
-1.0134
Total score value
-70.9402
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 -1.4548
2 M A -0.9093
3 V A 0.0000
4 R A -1.3474
5 Y A -0.8755
6 E A -1.3671
7 L A 0.0000
8 Q A -0.2980
9 R A -0.3029
10 L A 0.6195
11 P A -0.0201
12 G A -0.3535
13 A A -0.1651
14 P A -0.5273
15 L A -0.6835
16 Q A -1.8912
17 R A -2.5673
18 G A -1.3600
19 T A -0.9531
20 V A -0.8252
21 D A -2.1700
22 A A -1.9345
23 G A -1.6082
24 T A -1.0264
25 T A -0.7540
26 L A 0.0000
27 V A 0.0005
28 S A -0.3601
29 L A 0.0000
30 L A -0.4742
31 D A -1.8617
32 S A -1.1724
33 L A -1.1399
34 Q A -1.8586
35 L A -1.6684
36 H A -2.3011
37 R A -2.8730
38 D A -1.7843
39 V A -0.0881
40 I A 1.3494
41 V A 0.3214
42 K A -0.9940
43 L A -1.1961
44 N A -2.0354
45 G A -1.9356
46 R A -2.4513
47 A A -1.1453
48 L A -1.1093
49 P A -1.8361
50 D A -2.8058
51 D A -2.8940
52 Y A -1.9251
53 D A -2.2126
54 I A -0.4343
55 S A -0.6116
56 R A -1.2841
57 P A -1.4555
58 L A 0.0000
59 R A -2.4124
60 S A -1.6075
61 G A -1.0724
62 D A 0.0000
63 V A -0.8729
64 V A 0.0000
65 A A -0.5915
66 V A 0.0000
67 F A 0.7054
68 D A 0.0000
69 Q A -1.0203
70 P A -1.0571
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 -0.6393 2.6877 View CSV PDB
4.5 -0.7352 2.6877 View CSV PDB
5.0 -0.8372 2.6877 View CSV PDB
5.5 -0.935 2.6877 View CSV PDB
6.0 -1.0276 2.6877 View CSV PDB
6.5 -1.1207 2.6877 View CSV PDB
7.0 -1.2167 2.6877 View CSV PDB
7.5 -1.3124 2.6877 View CSV PDB
8.0 -1.4012 2.6877 View CSV PDB
8.5 -1.4733 2.6877 View CSV PDB
9.0 -1.5195 2.6877 View CSV PDB