Project name: hb201

Status: done

Started: 2026-02-09 01:45:28
Chain sequence(s) A: AAERIKKMLEEAIKRVEEMLKKMIEEIGCMLEKNEKSEEILKKAQEMAEEILKMVEELAKKILCEAKDPEIKKMLEEAIKEVREMLQKMIEEIGCMLEKNEKSEEILKKAEEMAKKILDMVKKLAEEILCKLGAGE
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:11:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/661ebf99b80cebf/tmp/folded.pdb                (00:11:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:46)
Show buried residues
Minimal score value
-4.3727
Maximal score value
0.0
Average score
-2.3165
Total score value
-315.0415
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 A A -1.3769
2 A A -2.2346
3 E A -3.4469
4 R A -3.7449
5 I A 0.0000
6 K A -3.7355
7 K A -4.0075
8 M A -2.8657
9 L A 0.0000
10 E A -3.9481
11 E A -3.6378
12 A A 0.0000
13 I A -2.8753
14 K A -3.9121
15 R A -3.7802
16 V A 0.0000
17 E A -3.6479
18 E A -3.7458
19 M A -2.9696
20 L A 0.0000
21 K A -4.1512
22 K A -3.6989
23 M A 0.0000
24 I A -2.5107
25 E A -3.0702
26 E A -2.3945
27 I A 0.0000
28 G A 0.0000
29 C A -1.8001
30 M A -2.7048
31 L A -3.0483
32 E A -3.3314
33 K A -3.6800
34 N A -3.6529
35 E A -4.2252
36 K A -4.1479
37 S A -3.4563
38 E A -4.0920
39 E A -4.2650
40 I A 0.0000
41 L A -2.7698
42 K A -3.7646
43 K A -2.9895
44 A A 0.0000
45 Q A -3.0443
46 E A -3.2239
47 M A -2.6158
48 A A 0.0000
49 E A -3.4528
50 E A -3.3269
51 I A 0.0000
52 L A 0.0000
53 K A -3.2833
54 M A -2.5163
55 V A -2.2772
56 E A -3.4238
57 E A -3.3504
58 L A -2.1152
59 A A 0.0000
60 K A -2.9971
61 K A -2.0166
62 I A 0.0000
63 L A -1.9943
64 C A -0.8069
65 E A -1.2846
66 A A -1.8555
67 K A -2.3133
68 D A -2.6955
69 P A -2.4829
70 E A -3.1157
71 I A 0.0000
72 K A -3.4329
73 K A -3.5486
74 M A -2.7359
75 L A 0.0000
76 E A -3.9697
77 E A -3.6264
78 A A -3.0662
79 I A 0.0000
80 K A -4.3727
81 E A -4.1058
82 V A 0.0000
83 R A -4.1217
84 E A -4.0645
85 M A -2.9382
86 L A 0.0000
87 Q A -3.2308
88 K A -3.1638
89 M A 0.0000
90 I A 0.0000
91 E A -2.7738
92 E A -2.3431
93 I A 0.0000
94 G A 0.0000
95 C A -1.8457
96 M A 0.0000
97 L A -3.1044
98 E A -3.4172
99 K A -3.7036
100 N A -3.6777
101 E A -4.0027
102 K A -3.5822
103 S A -2.9666
104 E A -3.1556
105 E A -3.3255
106 I A 0.0000
107 L A -2.4787
108 K A -3.3681
109 K A -2.9770
110 A A 0.0000
111 E A -3.7273
112 E A -3.7223
113 M A -2.8235
114 A A 0.0000
115 K A -3.7763
116 K A -3.0431
117 I A 0.0000
118 L A -2.4139
119 D A -2.9047
120 M A -2.2323
121 V A -2.0543
122 K A -3.1876
123 K A -3.3727
124 L A -2.2613
125 A A 0.0000
126 E A -3.5337
127 E A -3.0950
128 I A 0.0000
129 L A -1.6250
130 C A -0.9051
131 K A -1.8997
132 L A -1.4926
133 G A -1.3501
134 A A -0.9396
135 G A -1.4994
136 E A -2.2085
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 -2.5975 0.6667 View CSV PDB
4.5 -2.7723 0.5285 View CSV PDB
5.0 -3.0132 0.3078 View CSV PDB
5.5 -3.2625 0.0775 View CSV PDB
6.0 -3.4472 0.0 View CSV PDB
6.5 -3.5082 0.0 View CSV PDB
7.0 -3.4294 0.0 View CSV PDB
7.5 -3.2448 0.0 View CSV PDB
8.0 -3.0042 0.2066 View CSV PDB
8.5 -2.7402 0.599 View CSV PDB
9.0 -2.4684 0.995 View CSV PDB