Project name: hb100_2

Status: done

Started: 2026-02-08 23:20:19
Chain sequence(s) A: RGQEIKKMLEEAIRKVEEMLKKMIKEIECMLENGEESEKILEKAKEMAEEILKMVIALANKILCEAKDEKIKQMLEEAIAKVREMLEKMIKEIECMLENGEESKKILEKAKEMAKEILDMVISLANKILCELGVGG
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                                          (00:08:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/25629eb6c19b73/tmp/folded.pdb                 (00:08:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:16)
Show buried residues
Minimal score value
-4.6433
Maximal score value
0.0
Average score
-2.1341
Total score value
-290.2345
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 R A -3.0252
2 G A -2.5095
3 Q A -2.9271
4 E A -3.2978
5 I A 0.0000
6 K A -2.9030
7 K A -3.4368
8 M A -2.5839
9 L A 0.0000
10 E A -2.9171
11 E A -3.1775
12 A A -2.0208
13 I A -2.2178
14 R A -3.4132
15 K A -2.9575
16 V A 0.0000
17 E A -3.3867
18 E A -3.5676
19 M A -2.7218
20 L A 0.0000
21 K A -3.6658
22 K A -3.7680
23 M A 0.0000
24 I A -2.7383
25 K A -3.4339
26 E A -3.2599
27 I A 0.0000
28 E A -2.9800
29 C A -1.8601
30 M A -2.3729
31 L A -2.7865
32 E A -3.0279
33 N A -2.7185
34 G A -2.3959
35 E A -2.9057
36 E A -3.3102
37 S A -3.1673
38 E A -3.9482
39 K A -3.6801
40 I A 0.0000
41 L A -3.2646
42 E A -4.1245
43 K A -3.7167
44 A A 0.0000
45 K A -4.5181
46 E A -4.3608
47 M A -3.5104
48 A A 0.0000
49 E A -4.6433
50 E A -3.7895
51 I A 0.0000
52 L A 0.0000
53 K A -2.6160
54 M A -1.3614
55 V A -0.9426
56 I A -0.7308
57 A A -0.7509
58 L A 0.0000
59 A A 0.0000
60 N A -1.7060
61 K A -1.7390
62 I A 0.0000
63 L A -1.8285
64 C A -1.0632
65 E A -2.2213
66 A A 0.0000
67 K A -2.8419
68 D A -3.5444
69 E A -3.9734
70 K A -4.1626
71 I A 0.0000
72 K A -3.6232
73 Q A -3.5452
74 M A 0.0000
75 L A 0.0000
76 E A -3.0230
77 E A -2.6759
78 A A -1.7092
79 I A -1.7515
80 A A -2.0693
81 K A -2.5232
82 V A 0.0000
83 R A -4.0179
84 E A -3.7557
85 M A -2.9126
86 L A 0.0000
87 E A -4.3937
88 K A -3.7130
89 M A 0.0000
90 I A -2.6953
91 K A -3.0723
92 E A -2.6785
93 I A 0.0000
94 E A -2.7222
95 C A -1.7089
96 M A 0.0000
97 L A -2.8344
98 E A -3.0750
99 N A -2.8729
100 G A -2.5949
101 E A -3.2580
102 E A -3.3750
103 S A -3.1259
104 K A -3.7812
105 K A -3.4687
106 I A 0.0000
107 L A -2.9955
108 E A -3.7034
109 K A -3.3279
110 A A 0.0000
111 K A -3.7921
112 E A -4.0107
113 M A -3.2160
114 A A 0.0000
115 K A -4.1992
116 E A -3.6960
117 I A 0.0000
118 L A 0.0000
119 D A -2.5940
120 M A -1.3976
121 V A -0.7986
122 I A -0.7973
123 S A -0.8850
124 L A 0.0000
125 A A 0.0000
126 N A -1.7811
127 K A -2.2650
128 I A 0.0000
129 L A 0.0000
130 C A -1.2563
131 E A -2.3698
132 L A -1.4842
133 G A -1.0537
134 V A -1.2357
135 G A -1.2218
136 G A -0.6846
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 -2.1387 0.1756 View CSV PDB
4.5 -2.3009 0.1021 View CSV PDB
5.0 -2.5314 0.0 View CSV PDB
5.5 -2.7814 0.0 View CSV PDB
6.0 -2.9842 0.0 View CSV PDB
6.5 -3.0831 0.0 View CSV PDB
7.0 -3.0597 0.0 View CSV PDB
7.5 -2.9397 0.0 View CSV PDB
8.0 -2.7658 0.0 View CSV PDB
8.5 -2.5683 0.099 View CSV PDB
9.0 -2.3614 0.3439 View CSV PDB