Project name: 837cf3851d92adb

Status: done

Started: 2026-01-28 19:01:38
Chain sequence(s) A: MDGEEKTYGGCEGPDAMYVKLISSDGHEFIVKREHALTSGTIKAMLSGPGQFAENETNEVNFREIPSHVLSKVCMYFTYKVRYTNSSTEIPEFPIAPEIALELLMAANFLDC
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 partially or entirely disordered. Average 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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/837cf3851d92adb/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:32)
Show buried residues
Minimal score value
-3.8249
Maximal score value
2.2123
Average score
-0.8959
Total score value
-100.3451
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 -0.1783
2 D A -2.3089
3 G A -2.6687
4 E A -3.8249
5 E A -3.7463
6 K A -2.8834
7 T A -1.2175
8 Y A 0.4400
9 G A -0.4089
10 G A -0.6232
11 C A -1.2259
12 E A -3.2047
13 G A -2.5777
14 P A -1.9750
15 D A -2.0766
16 A A 0.0000
17 M A -0.5864
18 Y A -0.4670
19 V A 0.0000
20 K A -0.8395
21 L A 0.0000
22 I A -1.8825
23 S A 0.0000
24 S A -3.0329
25 D A -3.1357
26 G A -2.5322
27 H A -2.7198
28 E A -2.2742
29 F A -0.1320
30 I A 1.2531
31 V A 0.0000
32 K A -0.8206
33 R A -1.3454
34 E A -1.9532
35 H A -1.1175
36 A A 0.0000
37 L A -0.4524
38 T A -0.4348
39 S A 0.0000
40 G A -0.7025
41 T A -0.6314
42 I A 0.0000
43 K A -1.2397
44 A A -0.3867
45 M A -0.2879
46 L A 0.0000
47 S A -0.4765
48 G A -0.5050
49 P A -0.5621
50 G A -0.8814
51 Q A -1.3881
52 F A -1.0977
53 A A -1.6476
54 E A -2.9661
55 N A -3.1542
56 E A -3.0372
57 T A -2.1813
58 N A 0.0000
59 E A -1.4482
60 V A 0.0000
61 N A -2.4991
62 F A 0.0000
63 R A -3.4231
64 E A -3.1659
65 I A 0.0000
66 P A -1.9293
67 S A -1.6736
68 H A -1.2410
69 V A 0.0000
70 L A 0.0000
71 S A -0.4528
72 K A 0.0855
73 V A 0.0000
74 C A 0.6578
75 M A 0.9081
76 Y A 0.7516
77 F A 0.0000
78 T A -0.3797
79 Y A -0.2726
80 K A -0.7767
81 V A -0.9263
82 R A -1.7177
83 Y A -1.2617
84 T A -1.0732
85 N A -1.5364
86 S A -1.2888
87 S A -0.8276
88 T A -0.9755
89 E A -1.6362
90 I A -0.7759
91 P A -0.9064
92 E A -1.6581
93 F A -0.3401
94 P A -0.3158
95 I A 0.1824
96 A A -0.1389
97 P A -0.7031
98 E A -1.5418
99 I A -0.3166
100 A A 0.7641
101 L A 1.6138
102 E A 0.0998
103 L A 0.0000
104 L A 2.2123
105 M A 1.3057
106 A A 0.0000
107 A A 0.3305
108 N A -0.5734
109 F A 0.3520
110 L A 0.0000
111 D A -1.6290
112 C A -0.1058
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.2134 3.4331 View CSV PDB
4.5 -0.3361 3.3816 View CSV PDB
5.0 -0.4934 3.3135 View CSV PDB
5.5 -0.6573 3.24 View CSV PDB
6.0 -0.8016 3.1725 View CSV PDB
6.5 -0.9042 3.1224 View CSV PDB
7.0 -0.9576 3.0947 View CSV PDB
7.5 -0.9753 3.0831 View CSV PDB
8.0 -0.9744 3.079 View CSV PDB
8.5 -0.9628 3.0777 View CSV PDB
9.0 -0.9422 3.0773 View CSV PDB