Project name: 1537

Status: done

Started: 2026-02-08 20:44:53
Chain sequence(s) A: SGQEIKAMLNEAIGKVKEMLEKMIKEIECMLKKGESSEEILNKAREMAKKILDMVIELANQILCEAKNENIKKMLDEAIKKVEEMLKEMIKEIECMLKKGESSEKILEKAREMAEKILNMVIALANQILCELGVGE
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                                          (00:06:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b1924a810fc664c/tmp/folded.pdb                (00:06:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:16)
Show buried residues
Minimal score value
-4.6976
Maximal score value
0.0
Average score
-1.9163
Total score value
-260.6136
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 -1.4759
2 G A -1.5658
3 Q A -2.2463
4 E A -2.9289
5 I A 0.0000
6 K A -2.1386
7 A A -1.9585
8 M A -1.8828
9 L A 0.0000
10 N A -2.4718
11 E A -2.7344
12 A A 0.0000
13 I A -1.5520
14 G A -2.2245
15 K A -2.5844
16 V A 0.0000
17 K A -3.8006
18 E A -3.8042
19 M A -2.9237
20 L A 0.0000
21 E A -4.6757
22 K A -4.0515
23 M A 0.0000
24 I A 0.0000
25 K A -3.3826
26 E A -2.5940
27 I A 0.0000
28 E A -2.3662
29 C A -1.6735
30 M A 0.0000
31 L A -2.2668
32 K A -2.8036
33 K A -2.8765
34 G A -2.1376
35 E A -2.3417
36 S A -1.9837
37 S A -2.3560
38 E A -3.2602
39 E A -3.5165
40 I A 0.0000
41 L A -2.9411
42 N A -3.6944
43 K A -3.3788
44 A A 0.0000
45 R A -4.4224
46 E A -3.9599
47 M A -2.9912
48 A A 0.0000
49 K A -3.7693
50 K A -2.6823
51 I A 0.0000
52 L A -1.7597
53 D A -2.0244
54 M A -1.3955
55 V A -0.8862
56 I A -1.2802
57 E A -2.1627
58 L A -1.3718
59 A A 0.0000
60 N A -2.1618
61 Q A -1.6492
62 I A 0.0000
63 L A -2.0811
64 C A -1.1200
65 E A -2.2189
66 A A -2.2574
67 K A -2.6474
68 N A -2.8613
69 E A -3.4546
70 N A -2.9978
71 I A 0.0000
72 K A -3.9424
73 K A -3.8606
74 M A -2.8660
75 L A 0.0000
76 D A -3.8008
77 E A -3.4246
78 A A -2.1079
79 I A -2.1521
80 K A -3.1679
81 K A -2.8215
82 V A 0.0000
83 E A -3.1930
84 E A -3.4865
85 M A -2.6142
86 L A 0.0000
87 K A -3.8537
88 E A -3.4436
89 M A 0.0000
90 I A 0.0000
91 K A -3.2028
92 E A -2.4836
93 I A 0.0000
94 E A -2.4175
95 C A -1.8310
96 M A 0.0000
97 L A -2.2957
98 K A -2.8686
99 K A -2.9341
100 G A -2.1872
101 E A -2.3128
102 S A -1.7972
103 S A -2.3216
104 E A -3.2486
105 K A -3.3781
106 I A 0.0000
107 L A -3.1006
108 E A -4.1138
109 K A -3.5289
110 A A 0.0000
111 R A -4.6976
112 E A -4.1971
113 M A 0.0000
114 A A 0.0000
115 E A -3.9557
116 K A -2.7601
117 I A 0.0000
118 L A -1.4952
119 N A -1.5093
120 M A -0.6455
121 V A -0.2966
122 I A -0.0574
123 A A -0.2644
124 L A -0.3563
125 A A 0.0000
126 N A -1.6096
127 Q A -1.3132
128 I A 0.0000
129 L A 0.0000
130 C A -0.8362
131 E A -1.3675
132 L A -0.7460
133 G A -0.7878
134 V A -0.8938
135 G A -1.4358
136 E A -1.8837
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 -1.962 1.1553 View CSV PDB
4.5 -2.1074 1.0299 View CSV PDB
5.0 -2.3036 0.838 View CSV PDB
5.5 -2.5056 0.8342 View CSV PDB
6.0 -2.6573 0.845 View CSV PDB
6.5 -2.712 0.8666 View CSV PDB
7.0 -2.6597 0.8948 View CSV PDB
7.5 -2.53 0.926 View CSV PDB
8.0 -2.3612 0.9583 View CSV PDB
8.5 -2.176 0.9909 View CSV PDB
9.0 -1.9834 1.0233 View CSV PDB