Project name: minib77

Status: done

Started: 2026-04-28 14:23:06
Chain sequence(s) A: SAPQVVTQEMLDAGTAIMDFAKKHNMDLDEVGSLMLDIQQGKLTAEQATAILAAKYSLSDEESAELLGLLQDYEAAVAAS
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)
[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                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8a19ff5bb6291af/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)
Show buried residues
Minimal score value
-3.5203
Maximal score value
2.0961
Average score
-1.1183
Total score value
-89.461
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 S A -0.4283
2 A A -0.2822
3 P A -0.2417
4 Q A -0.1290
5 V A 2.0961
6 V A 1.8945
7 T A 0.1859
8 Q A -1.7145
9 E A -2.5603
10 M A 0.0000
11 L A 0.0267
12 D A -2.1466
13 A A -1.8266
14 G A -0.7447
15 T A -0.7017
16 A A -0.9122
17 I A 0.0000
18 M A -1.3092
19 D A -2.1448
20 F A 0.0000
21 A A 0.0000
22 K A -3.5203
23 K A -3.2834
24 H A -2.5631
25 N A -2.8731
26 M A 0.0000
27 D A -2.6001
28 L A -1.7785
29 D A -2.1764
30 E A -1.5003
31 V A 0.0000
32 G A -0.8507
33 S A -0.6248
34 L A -0.5705
35 M A -0.6340
36 L A -0.6887
37 D A -1.5840
38 I A 0.0000
39 Q A -1.2221
40 Q A -2.2091
41 G A -2.0601
42 K A -2.4030
43 L A -1.7565
44 T A -1.8255
45 A A 0.0000
46 E A -2.2125
47 Q A -1.4871
48 A A 0.0000
49 T A 0.0000
50 A A -0.4494
51 I A 0.0985
52 L A 0.0000
53 A A -0.5159
54 A A -0.4121
55 K A -1.3101
56 Y A -0.8768
57 S A -0.6862
58 L A -1.0915
59 S A -1.9046
60 D A -3.1507
61 E A -3.3964
62 E A -2.6553
63 S A -2.1678
64 A A -2.1929
65 E A -2.7074
66 L A 0.0000
67 L A -1.5496
68 G A -1.6189
69 L A -1.1465
70 L A 0.0000
71 Q A -2.3951
72 D A -2.7791
73 Y A 0.0000
74 E A -1.5724
75 A A -1.3168
76 A A -1.2856
77 V A -0.4224
78 A A -0.4402
79 A A -0.2563
80 S A 0.1029
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 -0.4292 2.3248 View CSV PDB
4.5 -0.5831 2.3248 View CSV PDB
5.0 -0.7695 2.3248 View CSV PDB
5.5 -0.9618 2.3248 View CSV PDB
6.0 -1.1339 2.3248 View CSV PDB
6.5 -1.2638 2.3248 View CSV PDB
7.0 -1.3474 2.3248 View CSV PDB
7.5 -1.3991 2.3248 View CSV PDB
8.0 -1.4321 2.3248 View CSV PDB
8.5 -1.4471 2.3248 View CSV PDB
9.0 -1.4372 2.3248 View CSV PDB