Project name: 14r

Status: done

Started: 2026-05-10 10:52:05
Chain sequence(s) A: AALLEEGDKLFAEGKYLEAAKTYIDVIAEEAKSIDLSDALQPVSVAGALAVQKLFLCKDHLTDEEISEVCDYLDEKMAAI
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9475f80aa13e126/tmp/folded.pdb                (00:01:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)
Show buried residues
Minimal score value
-3.4331
Maximal score value
2.3096
Average score
-0.9363
Total score value
-74.9009
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 A A -0.4307
2 A A -0.8214
3 L A -1.1650
4 L A -1.4170
5 E A -3.0120
6 E A -3.1686
7 G A 0.0000
8 D A -2.8318
9 K A -3.4331
10 L A -2.5484
11 F A -1.7232
12 A A -1.7289
13 E A -2.5009
14 G A -1.8800
15 K A -2.0380
16 Y A -1.3195
17 L A -1.1313
18 E A -1.7948
19 A A 0.0000
20 A A 0.0000
21 K A -0.8242
22 T A 0.0000
23 Y A 0.0000
24 I A 0.0000
25 D A -0.8023
26 V A 0.0000
27 I A -0.4548
28 A A 0.0000
29 E A -2.3760
30 E A -1.5327
31 A A -1.2294
32 K A -2.1605
33 S A -1.4035
34 I A -1.0226
35 D A -1.8186
36 L A 0.0193
37 S A -0.7879
38 D A -1.6405
39 A A -0.3654
40 L A 0.5940
41 Q A -0.4776
42 P A 0.3860
43 V A 2.0849
44 S A 1.5402
45 V A 2.3096
46 A A 1.1444
47 G A 0.0000
48 A A 1.3587
49 L A 1.1678
50 A A 0.0000
51 V A 1.2853
52 Q A 0.2881
53 K A 0.3627
54 L A 0.6964
55 F A 1.1969
56 L A 0.5150
57 C A 0.0000
58 K A -1.4255
59 D A -1.9049
60 H A -1.7684
61 L A -1.6460
62 T A -2.2923
63 D A -3.1569
64 E A -3.1684
65 E A -2.6150
66 I A -2.1386
67 S A -2.1025
68 E A -2.7245
69 V A 0.0000
70 C A -1.5482
71 D A -2.9055
72 Y A -1.9797
73 L A -1.6263
74 D A -2.9979
75 E A -2.6958
76 K A -1.4992
77 M A -0.8188
78 A A -0.2893
79 A A 0.1093
80 I A 1.1848
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.0158 3.2926 View CSV PDB
4.5 -0.1951 3.2259 View CSV PDB
5.0 -0.4591 3.1505 View CSV PDB
5.5 -0.737 3.0883 View CSV PDB
6.0 -0.9896 3.0628 View CSV PDB
6.5 -1.1838 3.0829 View CSV PDB
7.0 -1.3082 3.1317 View CSV PDB
7.5 -1.3797 3.1897 View CSV PDB
8.0 -1.4193 3.2511 View CSV PDB
8.5 -1.4324 3.3188 View CSV PDB
9.0 -1.4142 3.4011 View CSV PDB