Project name: HB2139

Status: done

Started: 2026-02-08 06:49:54
Chain sequence(s) A: SGEEIKKMLEEAIKKVAEMLERMIKEIECMLKKGESSEKILKKAQEMAQEILNMVIELANKILCEAKNEKIGSMLQNAIQKVQEMLQQMIEEIECMLKKGESSEKILEKAREMAEKILKMVIDLANEILCELGVGK
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                                          (00:06:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c6809f7269492e1/tmp/folded.pdb                (00:06:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:09)
Show buried residues
Minimal score value
-4.6109
Maximal score value
0.0
Average score
-1.9151
Total score value
-260.4517
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 -1.7222
2 G A 0.0000
3 E A -3.2482
4 E A -3.7508
5 I A 0.0000
6 K A -3.2475
7 K A -3.9066
8 M A -2.9993
9 L A 0.0000
10 E A -3.6987
11 E A -3.3364
12 A A -2.2381
13 I A -2.0747
14 K A -3.0693
15 K A -2.6371
16 V A 0.0000
17 A A -2.5071
18 E A -2.9716
19 M A -2.4035
20 L A 0.0000
21 E A -3.8436
22 R A -3.3540
23 M A 0.0000
24 I A 0.0000
25 K A -3.3696
26 E A -2.8070
27 I A 0.0000
28 E A -2.4814
29 C A -1.9492
30 M A -2.2638
31 L A -2.3537
32 K A -2.8877
33 K A -2.9270
34 G A -2.1925
35 E A -2.4213
36 S A -1.8851
37 S A -2.4375
38 E A -3.3940
39 K A -3.5291
40 I A 0.0000
41 L A -2.7667
42 K A -3.5793
43 K A -3.0397
44 A A 0.0000
45 Q A -2.8527
46 E A -3.0334
47 M A -2.4746
48 A A 0.0000
49 Q A -2.6546
50 E A -2.8026
51 I A 0.0000
52 L A 0.0000
53 N A -2.0977
54 M A -1.5319
55 V A -1.0348
56 I A -1.4358
57 E A -2.3895
58 L A 0.0000
59 A A 0.0000
60 N A -2.1907
61 K A -2.1173
62 I A 0.0000
63 L A -1.6176
64 C A -0.8544
65 E A -1.8242
66 A A -1.9975
67 K A -2.4731
68 N A -2.7662
69 E A -3.1771
70 K A -3.1923
71 I A 0.0000
72 G A -2.1109
73 S A -1.8087
74 M A 0.0000
75 L A 0.0000
76 Q A -2.1802
77 N A -2.1137
78 A A -1.6049
79 I A -1.5548
80 Q A -2.5525
81 K A -2.3489
82 V A 0.0000
83 Q A -2.3423
84 E A -2.6607
85 M A -1.9235
86 L A 0.0000
87 Q A -2.3555
88 Q A -2.4135
89 M A 0.0000
90 I A 0.0000
91 E A -2.8096
92 E A -2.3757
93 I A 0.0000
94 E A -2.4483
95 C A -2.0173
96 M A 0.0000
97 L A -2.5337
98 K A -3.0044
99 K A -3.1202
100 G A -2.4729
101 E A -2.8987
102 S A -2.2957
103 S A -2.5024
104 E A -3.4144
105 K A -3.6925
106 I A 0.0000
107 L A -3.1224
108 E A -4.1372
109 K A -3.5270
110 A A 0.0000
111 R A -4.6109
112 E A -4.0425
113 M A -2.9975
114 A A 0.0000
115 E A -3.9555
116 K A -3.0170
117 I A 0.0000
118 L A -1.6993
119 K A -2.5327
120 M A -1.5569
121 V A -0.9330
122 I A -1.4000
123 D A -2.2743
124 L A -1.4045
125 A A 0.0000
126 N A -2.0755
127 E A -2.4381
128 I A 0.0000
129 L A 0.0000
130 C A -1.1701
131 E A -2.1243
132 L A -1.0833
133 G A -0.9081
134 V A -1.0970
135 G A -1.3368
136 K A -1.6406
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 -2.0146 0.5079 View CSV PDB
4.5 -2.1636 0.257 View CSV PDB
5.0 -2.366 0.0 View CSV PDB
5.5 -2.5753 0.0 View CSV PDB
6.0 -2.7342 0.0 View CSV PDB
6.5 -2.7931 0.0 View CSV PDB
7.0 -2.7395 0.0 View CSV PDB
7.5 -2.6042 0.0 View CSV PDB
8.0 -2.4284 0.078 View CSV PDB
8.5 -2.2365 0.371 View CSV PDB
9.0 -2.0389 0.6659 View CSV PDB