Project name: 1c4a8312307e222

Status: done

Started: 2026-05-29 15:30:40
Chain sequence(s) A: STKKTQLQLEHLLLDLQMILNGINNYKNPKLTAMLTAKFAMPKKATELKHLQCLEEALKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNRWITFSQSIISTLT
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1c4a8312307e222/tmp/folded.pdb                (00:02:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:09)
Show buried residues
Minimal score value
-3.2427
Maximal score value
1.0096
Average score
-0.9921
Total score value
-126.9854
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 -1.3587
7 T A -1.3593
8 K A -2.4322
9 K A -2.5992
10 T A -1.6262
11 Q A 0.0000
12 L A -1.1735
13 Q A -1.4846
14 L A 0.0000
15 E A -1.3890
16 H A -1.1154
17 L A 0.0000
18 L A 0.0000
19 L A 0.8238
20 D A 0.0496
21 L A 0.0000
22 Q A -0.2312
23 M A -0.1257
24 I A 0.0000
25 L A -1.1018
26 N A -1.8893
27 G A -1.9470
28 I A 0.0000
29 N A -2.5705
30 N A -3.0727
31 Y A -2.7492
32 K A -2.9059
33 N A -2.5893
34 P A -1.4448
35 K A -1.2194
36 L A -1.2343
37 T A -0.5427
38 A A -0.0968
39 M A 0.0000
40 L A 0.1650
41 T A -0.1690
42 A A -0.6664
43 K A -1.8313
44 F A 0.0000
45 A A -1.3635
46 M A 0.0000
47 P A 0.0000
48 K A -2.7404
49 K A -2.7490
50 A A -1.9771
51 T A -1.4233
52 E A -2.1481
53 L A -1.3503
54 K A -1.0779
55 H A -1.4672
56 L A 0.0000
57 Q A -0.6385
58 C A 0.0000
59 L A 0.0000
60 E A -1.0713
61 E A -1.8662
62 A A 0.0000
63 L A 0.0000
64 K A -2.8314
65 P A -1.9423
66 L A 0.0000
67 E A -2.3328
68 E A -1.9119
69 V A 0.0000
70 L A 0.0000
71 N A -1.0578
72 L A 0.6528
73 A A 0.0000
74 Q A -1.5854
75 S A -2.2220
76 K A -2.8183
77 N A -2.4954
78 F A -1.9151
79 H A -1.4863
80 L A -1.2158
81 R A -2.7089
82 P A -2.3858
83 R A -3.2427
84 D A -2.2011
85 L A 0.0000
86 I A 0.0000
87 S A -1.1661
88 N A -0.8621
89 I A 0.0000
90 N A -0.2471
91 V A 1.0096
92 I A 0.0000
93 V A 0.0000
94 L A 0.5066
95 E A -0.9644
96 L A -0.5452
97 K A 0.0000
98 G A -1.2605
99 S A -1.2151
100 E A -1.7243
101 T A -0.4572
102 T A 0.0577
103 F A 0.8276
104 M A 0.9455
105 C A -0.6039
106 E A -2.0138
107 Y A -1.6818
108 A A -2.3034
109 D A -2.9343
110 E A -2.9514
111 T A -1.9977
112 A A -1.5751
113 T A -0.8774
114 I A 0.0000
115 V A -0.9479
116 E A -1.9426
117 F A 0.0000
118 L A 0.0000
119 N A -1.7335
120 R A -1.5805
121 W A 0.0000
122 I A -0.8399
123 T A -0.9021
124 F A 0.0000
125 S A 0.0000
126 Q A -1.3932
127 S A -0.8661
128 I A 0.0000
129 I A -0.6154
130 S A -0.3922
131 T A -0.1187
132 L A 0.0305
133 T A -0.1900
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 -1.0821 2.7244 View CSV PDB
4.5 -1.1493 2.6197 View CSV PDB
5.0 -1.2307 2.4694 View CSV PDB
5.5 -1.3043 2.2998 View CSV PDB
6.0 -1.3484 2.1422 View CSV PDB
6.5 -1.349 2.0272 View CSV PDB
7.0 -1.3065 1.9714 View CSV PDB
7.5 -1.2355 1.9634 View CSV PDB
8.0 -1.1506 1.9801 View CSV PDB
8.5 -1.0587 2.0063 View CSV PDB
9.0 -0.9633 2.0354 View CSV PDB