Project name: e3976ab5d91804

Status: done

Started: 2026-05-05 12:54:39
Chain sequence(s) A: STKKTQLQLEHLLLDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSLRPRDLISNINVIVLELKGFMCEYADETATIVEFLNRWITFCQSIISTLT
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e3976ab5d91804/tmp/folded.pdb                 (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)
Show buried residues
Minimal score value
-3.2718
Maximal score value
1.2213
Average score
-0.923
Total score value
-110.7652
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
6 S A -1.3526
7 T A -1.4216
8 K A -2.4651
9 K A -2.6259
10 T A -1.7504
11 Q A -1.5370
12 L A -1.0053
13 Q A -1.3845
14 L A 0.0000
15 E A -1.3272
16 H A -0.8039
17 L A 0.0000
18 L A 0.0000
19 L A 0.5966
20 D A 0.0363
21 L A 0.0000
22 Q A -0.2982
23 M A 0.3055
24 I A 0.0000
25 L A -1.0152
26 N A -1.7419
27 G A -1.1365
28 I A 0.0000
29 N A -1.7088
30 N A -1.7406
31 Y A -0.4049
32 K A -1.7341
33 N A -1.5707
34 P A -1.4681
35 K A -1.6713
36 L A -0.9823
37 T A -0.9605
38 R A -1.6936
39 M A 0.0000
40 L A -0.3865
41 T A -0.4150
42 F A -0.1386
43 K A -1.2316
44 F A 0.0000
45 Y A -0.4091
46 M A -1.3064
47 P A 0.0000
48 K A -3.2718
49 K A -3.0616
50 A A 0.0000
51 T A -1.6911
52 E A -2.3613
53 L A -1.5506
54 K A -1.3355
55 H A -1.6826
56 L A 0.0000
57 Q A -0.6193
58 C A 0.0000
59 L A 0.0000
60 E A -1.1741
61 E A -1.8472
62 E A 0.0000
63 L A 0.0000
64 K A -2.5845
65 P A -1.8140
66 L A 0.0000
67 E A -2.5453
68 E A -2.4610
69 V A 0.0000
70 L A 0.0000
71 N A -2.1656
72 L A -0.9424
73 A A -1.1494
74 Q A -1.3920
75 S A -1.2028
80 L A -0.4546
81 R A -2.2655
82 P A -2.3872
83 R A -3.0752
84 D A -2.1042
85 L A 0.0000
86 I A 0.0000
87 S A -1.2663
88 N A -1.0319
89 I A 0.0000
90 N A -0.5326
91 V A 0.6776
92 I A 0.0000
93 V A 0.0000
94 L A -0.1986
95 E A -1.4162
96 L A 0.0000
97 K A -1.3825
98 G A -1.0723
103 F A 1.2213
104 M A 1.1791
105 C A -0.6685
106 E A -2.0990
107 Y A -1.6738
108 A A -2.3514
109 D A -2.8695
110 E A -2.8330
111 T A -1.5711
112 A A 0.0000
113 T A -0.5544
114 I A 0.0000
115 V A -0.8910
116 E A -1.8084
117 F A 0.0000
118 L A 0.0000
119 N A -1.4749
120 R A -1.3087
121 W A 0.0000
122 I A 0.0000
123 T A -0.8107
124 F A 0.0000
125 C A 0.0000
126 Q A -1.4017
127 S A -0.7990
128 I A -0.6040
129 I A -0.5267
130 S A -0.3570
131 T A -0.1098
132 L A -0.1149
133 T A -0.2275
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 -1.0732 2.7629 View CSV PDB
4.5 -1.1352 2.7402 View CSV PDB
5.0 -1.2126 2.7041 View CSV PDB
5.5 -1.2841 2.6644 View CSV PDB
6.0 -1.3267 2.6384 View CSV PDB
6.5 -1.3244 2.6454 View CSV PDB
7.0 -1.2768 2.6924 View CSV PDB
7.5 -1.1981 2.7686 View CSV PDB
8.0 -1.1038 2.8592 View CSV PDB
8.5 -1.0023 2.9551 View CSV PDB
9.0 -0.8969 3.0522 View CSV PDB