Project name: 4211

Status: done

Started: 2026-02-09 02:18:19
Chain sequence(s) A: SDIDEVEKLLQEMIEEVKCILEKGEKPEKILEKVEEMIKKILDKVKCSGQSPKMIEKVEKKLNEMIETVKCKLEKGEKPEEILEEVKKMAQEILDEVKCESESEKGSP
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fcbf369d879ae41/tmp/folded.pdb                (00:07:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:51)
Show buried residues
Minimal score value
-4.189
Maximal score value
0.0
Average score
-2.2773
Total score value
-245.9527
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 -1.9201
2 D A -3.0094
3 I A -2.7227
4 D A -3.6620
5 E A -3.6335
6 V A 0.0000
7 E A -3.7119
8 K A -3.5073
9 L A -2.5485
10 L A 0.0000
11 Q A -3.1017
12 E A -2.7775
13 M A 0.0000
14 I A 0.0000
15 E A -2.9976
16 E A -2.3531
17 V A 0.0000
18 K A -3.0674
19 C A -2.2378
20 I A 0.0000
21 L A 0.0000
22 E A -3.4958
23 K A -3.4933
24 G A -2.9739
25 E A -3.5808
26 K A -3.4868
27 P A -3.2688
28 E A -3.7205
29 K A -3.4756
30 I A 0.0000
31 L A -3.1261
32 E A -3.7150
33 K A -3.1439
34 V A 0.0000
35 E A -3.7086
36 E A -3.8422
37 M A 0.0000
38 I A 0.0000
39 K A -3.8896
40 K A -3.4058
41 I A 0.0000
42 L A 0.0000
43 D A -3.3704
44 K A -2.9871
45 V A 0.0000
46 K A -2.7261
47 C A -1.3141
48 S A -1.5884
49 G A -1.1555
50 Q A -1.5148
51 S A -1.6770
52 P A -2.0316
53 K A -2.6960
54 M A 0.0000
55 I A -2.7792
56 E A -3.6922
57 K A -3.0710
58 V A 0.0000
59 E A -3.4360
60 K A -3.5092
61 K A -2.7728
62 L A 0.0000
63 N A -2.9444
64 E A -2.8946
65 M A 0.0000
66 I A -2.1518
67 E A -2.6967
68 T A -1.8905
69 V A 0.0000
70 K A -2.8620
71 C A -2.0589
72 K A -2.8396
73 L A -3.1523
74 E A -3.1555
75 K A -3.3637
76 G A -2.7196
77 E A -3.1946
78 K A -3.6342
79 P A -3.3750
80 E A -4.1712
81 E A -4.0394
82 I A 0.0000
83 L A -3.3618
84 E A -4.1890
85 E A -3.2088
86 V A 0.0000
87 K A -3.5216
88 K A -3.3730
89 M A -2.3764
90 A A 0.0000
91 Q A -2.9419
92 E A -2.3492
93 I A 0.0000
94 L A -1.8658
95 D A -2.1019
96 E A -1.8507
97 V A 0.0000
98 K A -2.5058
99 C A -1.7750
100 E A -2.7022
101 S A -3.0614
102 E A -3.6557
103 S A -3.0575
104 E A -3.8492
105 K A -3.7500
106 G A -2.7051
107 S A -1.7315
108 P A -0.9766
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 -2.0424 0.5536 View CSV PDB
4.5 -2.232 0.5371 View CSV PDB
5.0 -2.4863 0.5086 View CSV PDB
5.5 -2.7533 0.4752 View CSV PDB
6.0 -2.9698 0.4522 View CSV PDB
6.5 -3.0811 0.4559 View CSV PDB
7.0 -3.0674 0.493 View CSV PDB
7.5 -2.9555 0.5577 View CSV PDB
8.0 -2.7889 0.6381 View CSV PDB
8.5 -2.5954 0.7251 View CSV PDB
9.0 -2.3863 0.814 View CSV PDB