Project name: 72b69ef1a6707d7

Status: done

Started: 2026-04-14 02:30:10
Chain sequence(s) A: NWVNVISDLKKIEDLIQSMHIDATLYTESDVHPSCKVTAMKCFLLELQVISLESGDASIHDTVENLIILANNSLSSNGNVTESGCKECEELEEKNIKEFLQSFVHIVQMFINTS
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]                                                (00:00:13)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:13)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:13)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:13)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/72b69ef1a6707d7/tmp/folded.pdb                (00:02:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:51)
Show buried residues
Minimal score value
-4.1636
Maximal score value
0.8887
Average score
-1.1207
Total score value
-127.7632
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 N A -1.0544
2 W A 0.0000
3 V A 0.8227
4 N A -1.0941
5 V A 0.0000
6 I A -0.5785
7 S A -1.2161
8 D A -2.0106
9 L A 0.0000
10 K A -3.3014
11 K A -2.9867
12 I A 0.0000
13 E A -3.4996
14 D A -3.3960
15 L A -1.8351
16 I A 0.0000
17 Q A -2.2330
18 S A -1.1687
19 M A -1.0652
20 H A -1.6678
21 I A -1.5678
22 D A -2.3235
23 A A -1.5302
24 T A -1.5405
25 L A 0.0000
26 Y A -1.8533
27 T A 0.0000
28 E A -1.9541
29 S A -1.8129
30 D A -2.2307
31 V A -1.4457
32 H A -1.5859
33 P A -1.0068
34 S A -0.6595
35 C A -0.7380
36 K A -0.6295
37 V A -0.2418
38 T A -0.9659
39 A A 0.0000
40 M A 0.0000
41 K A -1.3732
42 C A 0.0000
43 F A 0.0000
44 L A 0.0000
45 L A 0.3944
46 E A 0.0000
47 L A 0.0000
48 Q A -0.1506
49 V A 0.4720
50 I A 0.0000
51 S A 0.0000
52 L A 0.3917
53 E A -1.6056
54 S A -1.1390
55 G A -0.8873
56 D A -1.1149
57 A A -0.9191
58 S A -1.2007
59 I A 0.0000
60 H A -2.0541
61 D A -2.9204
62 T A 0.0000
63 V A 0.0000
64 E A -2.0382
65 N A -1.3938
66 L A 0.0000
67 I A 0.0834
68 I A 0.8887
69 L A -0.2337
70 A A 0.0000
71 N A -0.9011
72 N A -1.4195
73 S A -1.1952
74 L A -1.0558
75 S A -1.5282
76 S A -1.6081
77 N A -1.8632
78 G A -1.5437
79 N A -1.4556
80 V A -0.2550
81 T A -0.2299
82 E A -0.5024
83 S A -0.7258
84 G A -1.2089
85 C A -1.7951
86 K A -3.4163
87 E A -3.8639
88 C A -3.0382
89 E A -3.8331
90 E A -4.1636
91 L A -3.1989
92 E A -3.0554
93 E A -2.7583
94 K A -2.2058
95 N A -2.1627
96 I A -1.9276
97 K A -2.8242
98 E A -2.3649
99 F A 0.0000
100 L A 0.0000
101 Q A -1.9095
102 S A 0.0000
103 F A 0.0000
104 V A -0.7593
105 H A -1.4120
106 I A 0.0000
107 V A 0.0000
108 Q A -0.9080
109 M A -0.7603
110 F A 0.0000
111 I A -0.2133
112 N A -1.2281
113 T A -0.6856
114 S A -0.6157
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 -0.9702 2.379 View CSV PDB
4.5 -1.0581 2.3327 View CSV PDB
5.0 -1.1747 2.2597 View CSV PDB
5.5 -1.2947 2.1712 View CSV PDB
6.0 -1.3948 2.0814 View CSV PDB
6.5 -1.4625 2.0045 View CSV PDB
7.0 -1.4952 1.9531 View CSV PDB
7.5 -1.4994 1.9278 View CSV PDB
8.0 -1.4861 1.918 View CSV PDB
8.5 -1.4623 1.9147 View CSV PDB
9.0 -1.4284 1.9136 View CSV PDB