Project name: d67163e5b58ac97

Status: done

Started: 2026-02-03 10:38:57
Chain sequence(s) A: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d67163e5b58ac97/tmp/folded.pdb                (00:02:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:45)
Show buried residues
Minimal score value
-3.2002
Maximal score value
0.2754
Average score
-1.1263
Total score value
-144.1693
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 K A -1.3328
2 V A 0.1534
3 F A 0.0000
4 G A -0.9330
5 R A -1.2944
6 C A -1.2137
7 E A -1.2626
8 L A 0.0000
9 A A 0.0000
10 A A -1.8385
11 A A -1.7741
12 M A 0.0000
13 K A -3.1242
14 R A -3.0087
15 H A -2.2263
16 G A -2.1430
17 L A 0.0000
18 D A -2.4083
19 N A -2.3024
20 Y A -1.7606
21 R A -2.3354
22 G A -1.7645
23 Y A -1.1921
24 S A -1.4168
25 L A 0.0000
26 G A 0.0000
27 N A -1.0476
28 W A 0.0000
29 V A 0.0000
30 C A 0.0000
31 A A 0.0000
32 A A 0.0000
33 K A -1.0913
34 F A -0.5206
35 E A -0.4772
36 S A 0.0000
37 N A -1.3670
38 F A 0.0000
39 N A -1.0504
40 T A 0.0000
41 Q A -1.4040
42 A A -1.2125
43 T A -1.5831
44 N A -2.4343
45 R A -3.0898
46 N A -2.3742
47 T A -1.7443
48 D A -2.3877
49 G A -2.0803
50 S A 0.0000
51 T A 0.0000
52 D A -1.4646
53 Y A 0.0000
54 G A 0.0000
55 I A 0.0000
56 L A 0.0000
57 Q A 0.0000
58 I A 0.0000
59 N A -0.9392
60 S A 0.0000
61 R A -1.4480
62 W A -0.4405
63 W A 0.0000
64 C A 0.0000
65 N A -2.2132
66 D A -1.8647
67 G A -1.9261
68 R A -2.5479
69 T A 0.0000
70 P A -1.6217
71 G A -1.2155
72 S A -1.8111
73 R A -2.1572
74 N A -1.6352
75 L A -0.7395
76 C A -1.0800
77 N A -1.4906
78 I A -0.6685
79 P A -0.9384
80 C A 0.0000
81 S A -0.5595
82 A A -0.3837
83 L A 0.0000
84 L A -0.9922
85 S A -1.3198
86 S A -1.5574
87 D A -2.1032
88 I A 0.0000
89 T A -1.2007
90 A A -0.6979
91 S A 0.0000
92 V A 0.0000
93 N A -1.7310
94 C A 0.0000
95 A A 0.0000
96 K A -1.8783
97 K A -2.0984
98 I A 0.0000
99 V A 0.0000
100 S A -2.2014
101 D A -2.7392
102 G A -2.1769
103 N A -2.1491
104 G A -1.8873
105 M A 0.0000
106 N A -1.4361
107 A A -0.6755
108 W A 0.0000
109 V A 0.2754
110 A A -0.9706
111 W A 0.0000
112 R A -3.0847
113 N A -2.9769
114 R A -3.0553
115 C A 0.0000
116 K A -3.2002
117 G A -2.2532
118 T A -2.2147
119 D A -2.4655
120 V A 0.0000
121 Q A -2.0027
122 A A -1.5412
123 W A -1.0190
124 I A -1.1361
125 R A -2.2708
126 G A -1.5918
127 C A -1.5185
128 R A -2.1117
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 -1.2293 1.0989 View CSV PDB
4.5 -1.271 1.0719 View CSV PDB
5.0 -1.313 1.0449 View CSV PDB
5.5 -1.3502 1.0182 View CSV PDB
6.0 -1.3774 0.9924 View CSV PDB
6.5 -1.3916 0.9688 View CSV PDB
7.0 -1.3945 0.9503 View CSV PDB
7.5 -1.3885 0.9391 View CSV PDB
8.0 -1.374 0.9341 View CSV PDB
8.5 -1.3511 0.9323 View CSV PDB
9.0 -1.3212 0.9317 View CSV PDB