Project name: a1fdb44ebe016a4

Status: done

Started: 2026-06-05 07:33:23
Chain sequence(s) A: MGLECDGKVNICCKKQFFVSFKDIGWNDWIIAPSGYHANYCEGECPSHIAGTSGSSLSFHSTVINHYRMRGHSPFANLKSCCVPTKLRPMSMLYYDDGQNIIKKDIQNMIVEECGCS
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)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a1fdb44ebe016a4/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)
Show buried residues
Minimal score value
-3.1536
Maximal score value
1.8246
Average score
-0.7655
Total score value
-89.5683
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 M A 0.3731
2 G A -0.5503
3 L A -0.5956
4 E A -2.4366
5 C A -2.5543
6 D A -3.1536
7 G A -2.4590
8 K A -2.4043
9 V A -1.5965
10 N A -1.9554
11 I A -0.9671
12 C A 0.0000
13 C A 0.0000
14 K A -1.5311
15 K A -1.7335
16 Q A -1.1371
17 F A 1.3822
18 F A 1.8246
19 V A 0.7676
20 S A -0.4986
21 F A 0.0000
22 K A -2.7786
23 D A -2.0050
24 I A 0.0502
25 G A -1.1722
26 W A -0.7889
27 N A -2.2852
28 D A -2.1041
29 W A -0.5039
30 I A 0.0000
31 I A 0.7197
32 A A 0.0681
33 P A -0.0583
34 S A -0.5556
35 G A -0.4856
36 Y A 0.4523
37 H A 0.1881
38 A A 0.0894
39 N A 0.0725
40 Y A 0.2728
41 C A -0.4387
42 E A -1.0579
43 G A -1.2665
44 E A -1.6630
45 C A 0.0000
46 P A -0.9957
47 S A -0.9308
48 H A -1.0529
49 I A 0.0000
50 A A -0.6912
51 G A -0.8339
52 T A -0.6847
53 S A -0.4587
54 G A -0.2727
55 S A -0.2408
56 S A -0.1997
57 L A 0.3689
58 S A 0.6628
59 F A 1.6774
60 H A 0.2854
61 S A 0.0000
62 T A 0.7426
63 V A 1.1496
64 I A 0.9705
65 N A 0.0000
66 H A -0.1276
67 Y A 0.0670
68 R A -0.7190
69 M A -0.6276
70 R A -1.8942
71 G A -1.6668
72 H A -1.6613
73 S A -1.0646
74 P A -0.5888
75 F A -0.6050
76 A A -1.1575
77 N A -1.5325
78 L A -0.6846
79 K A -1.7412
80 S A -0.6867
81 C A 0.0919
82 C A 0.0261
83 V A 0.4047
84 P A -0.4721
85 T A -0.7356
86 K A -1.6778
87 L A -1.7941
88 R A -2.3470
89 P A -1.9654
90 M A -1.3151
91 S A -1.6536
92 M A 0.0000
93 L A 0.0287
94 Y A 0.2510
95 Y A -0.3301
96 D A -1.4409
97 D A -2.5399
98 G A -2.1441
99 Q A -2.0086
100 N A -1.4055
101 I A 0.9028
102 I A -0.1084
103 K A -1.7830
104 K A -2.5668
105 D A -3.0749
106 I A -1.9587
107 Q A -2.4098
108 N A -2.3745
109 M A -1.2836
110 I A -0.8978
111 V A 0.0000
112 E A -1.9395
113 E A -1.4148
114 C A 0.0000
115 G A 0.0000
116 C A 0.0000
117 S A 0.0383
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 -0.4576 3.793 View CSV PDB
4.5 -0.5272 3.8002 View CSV PDB
5.0 -0.6039 3.8207 View CSV PDB
5.5 -0.6745 3.8711 View CSV PDB
6.0 -0.7259 3.962 View CSV PDB
6.5 -0.7499 4.0687 View CSV PDB
7.0 -0.7475 4.148 View CSV PDB
7.5 -0.7268 4.1875 View CSV PDB
8.0 -0.6931 4.2026 View CSV PDB
8.5 -0.6474 4.2076 View CSV PDB
9.0 -0.5887 4.2091 View CSV PDB