Project name: 4059

Status: done

Started: 2026-02-08 17:52:00
Chain sequence(s) A: KGEEIKKMLEEAIEKVKEMLEKMIKEIECMLENKESSEKILEKAREMAEEILEMVIELAEKILCEAKDEKIGEMLQEAIAKVREMLEKMIKEIECMLENKESSEKILEKAKEMAEEILEMVIKLAEKILCELGVGK
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f23668df533e95e/tmp/folded.pdb                (00:08:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:26)
Show buried residues
Minimal score value
-4.764
Maximal score value
0.0
Average score
-2.1961
Total score value
-298.6655
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 -3.0175
2 G A 0.0000
3 E A -3.7283
4 E A -4.2077
5 I A 0.0000
6 K A -3.5043
7 K A -3.9374
8 M A -3.0644
9 L A 0.0000
10 E A -3.8567
11 E A -3.6268
12 A A 0.0000
13 I A -2.5549
14 E A -3.7293
15 K A -3.2781
16 V A 0.0000
17 K A -3.8833
18 E A -3.9111
19 M A -2.9855
20 L A 0.0000
21 E A -4.2249
22 K A -3.6904
23 M A 0.0000
24 I A -2.7306
25 K A -3.2051
26 E A -2.8191
27 I A 0.0000
28 E A -2.7768
29 C A -1.9921
30 M A 0.0000
31 L A 0.0000
32 E A -3.3539
33 N A -3.2789
34 K A -3.4284
35 E A -3.0760
36 S A -2.3794
37 S A -2.8863
38 E A -3.3736
39 K A -3.4379
40 I A 0.0000
41 L A 0.0000
42 E A -4.2014
43 K A -3.7540
44 A A 0.0000
45 R A -4.7640
46 E A -4.4765
47 M A -3.5550
48 A A 0.0000
49 E A -4.7123
50 E A -3.8678
51 I A 0.0000
52 L A 0.0000
53 E A -3.2091
54 M A -2.1130
55 V A -1.5770
56 I A -1.6872
57 E A -2.7277
58 L A 0.0000
59 A A 0.0000
60 E A -2.7032
61 K A -2.2467
62 I A 0.0000
63 L A -2.1323
64 C A -1.1025
65 E A -2.3666
66 A A 0.0000
67 K A -2.6304
68 D A -3.2933
69 E A -3.7511
70 K A -3.9013
71 I A 0.0000
72 G A -3.1870
73 E A -3.7274
74 M A 0.0000
75 L A 0.0000
76 Q A -2.8337
77 E A -2.9359
78 A A -2.0164
79 I A -1.8310
80 A A -2.0961
81 K A -2.5106
82 V A 0.0000
83 R A -3.9701
84 E A -3.6288
85 M A -2.7255
86 L A 0.0000
87 E A -4.0056
88 K A -3.2006
89 M A 0.0000
90 I A -2.3822
91 K A -2.9061
92 E A -2.4267
93 I A 0.0000
94 E A -2.6761
95 C A -1.8817
96 M A 0.0000
97 L A -2.8786
98 E A -3.2847
99 N A -3.2474
100 K A -3.3946
101 E A -3.0275
102 S A -2.1415
103 S A -2.8194
104 E A -3.2794
105 K A -3.2188
106 I A 0.0000
107 L A -2.9839
108 E A -3.8961
109 K A -3.4234
110 A A 0.0000
111 K A -4.3239
112 E A -4.2089
113 M A -3.2698
114 A A 0.0000
115 E A -4.4410
116 E A -3.7311
117 I A 0.0000
118 L A -2.4506
119 E A -2.8933
120 M A -1.8475
121 V A -1.2296
122 I A -1.5616
123 K A -2.3432
124 L A 0.0000
125 A A 0.0000
126 E A -2.4469
127 K A -2.3844
128 I A 0.0000
129 L A -1.6462
130 C A -1.2328
131 E A -2.1953
132 L A -1.4013
133 G A -1.1284
134 V A -1.3689
135 G A -1.6017
136 K A -1.7112
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 -2.0779 0.0 View CSV PDB
4.5 -2.2868 0.0 View CSV PDB
5.0 -2.5817 0.0 View CSV PDB
5.5 -2.9014 0.0 View CSV PDB
6.0 -3.1693 0.0 View CSV PDB
6.5 -3.3189 0.0 View CSV PDB
7.0 -3.3247 0.0 View CSV PDB
7.5 -3.2181 0.0 View CSV PDB
8.0 -3.0519 0.0 View CSV PDB
8.5 -2.862 0.0 View CSV PDB
9.0 -2.6652 0.0 View CSV PDB