Project name: 4hb46

Status: done

Started: 2026-02-09 05:00:29
Chain sequence(s) A: DNEEIKKMLEKAIKKVKEMLEKMIKEIKCMLENGEDSEKILKKAKEMAEKILKMVIELAEKILCKAGNEEIKKMLEKAIKKVKEMLEKMIKEIKCMLENGEDSEKILKKAKEMAEKILKMVIELAEKILCKLGVGG
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:15:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/de7cac2af6cc4ec/tmp/folded.pdb                (00:15:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:01)
Show buried residues
Minimal score value
-4.4542
Maximal score value
0.0
Average score
-2.2745
Total score value
-309.3286
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 D A -3.5303
2 N A -3.2447
3 E A -4.0734
4 E A -4.4542
5 I A 0.0000
6 K A -3.9028
7 K A -4.1962
8 M A -2.9949
9 L A 0.0000
10 E A -3.7535
11 K A -3.5125
12 A A 0.0000
13 I A -2.6106
14 K A -3.7427
15 K A -3.4011
16 V A 0.0000
17 K A -4.2738
18 E A -4.1490
19 M A -3.0918
20 L A 0.0000
21 E A -4.3819
22 K A -3.6795
23 M A 0.0000
24 I A -2.5603
25 K A -2.7002
26 E A -2.2188
27 I A 0.0000
28 K A -2.2156
29 C A -1.4615
30 M A 0.0000
31 L A -2.7116
32 E A -2.9608
33 N A -2.7920
34 G A -2.4751
35 E A -3.1477
36 D A -3.6614
37 S A -3.3321
38 E A -4.0877
39 K A -3.9660
40 I A 0.0000
41 L A -3.3255
42 K A -4.1047
43 K A -3.4216
44 A A 0.0000
45 K A -4.3895
46 E A -4.0934
47 M A -3.1920
48 A A 0.0000
49 E A -4.3667
50 K A -3.5084
51 I A 0.0000
52 L A -2.3171
53 K A -2.6412
54 M A -1.6892
55 V A -1.1649
56 I A -1.4535
57 E A -2.0172
58 L A -1.4195
59 A A 0.0000
60 E A -2.7626
61 K A -2.3340
62 I A 0.0000
63 L A -1.9306
64 C A -0.8473
65 K A -1.8364
66 A A -1.9021
67 G A -1.5040
68 N A -2.5079
69 E A -3.4373
70 E A -3.4555
71 I A 0.0000
72 K A -3.6426
73 K A -3.6375
74 M A -2.7615
75 L A 0.0000
76 E A -3.5558
77 K A -3.4858
78 A A 0.0000
79 I A -2.5145
80 K A -3.7171
81 K A -3.4416
82 V A 0.0000
83 K A -4.1326
84 E A -4.0405
85 M A -2.9475
86 L A 0.0000
87 E A -4.2585
88 K A -3.6658
89 M A 0.0000
90 I A -2.7888
91 K A -3.1836
92 E A -2.5884
93 I A 0.0000
94 K A -2.6292
95 C A -1.7120
96 M A 0.0000
97 L A -2.8227
98 E A -3.0489
99 N A -2.8418
100 G A -2.5364
101 E A -3.1161
102 D A -3.5761
103 S A -3.1788
104 E A -3.8771
105 K A -3.5389
106 I A 0.0000
107 L A 0.0000
108 K A -3.9233
109 K A -3.2581
110 A A 0.0000
111 K A -4.0727
112 E A -3.9604
113 M A -3.0084
114 A A 0.0000
115 E A -4.1781
116 K A -3.0458
117 I A 0.0000
118 L A 0.0000
119 K A -2.7049
120 M A -1.7374
121 V A -1.2992
122 I A -1.7222
123 E A -2.3482
124 L A -1.6613
125 A A 0.0000
126 E A -3.1855
127 K A -2.7897
128 I A 0.0000
129 L A 0.0000
130 C A -1.4299
131 K A -2.2897
132 L A -1.6754
133 G A -1.1375
134 V A -1.4849
135 G A -1.4528
136 G A -0.8173
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 -2.6185 0.0 View CSV PDB
4.5 -2.7719 0.0 View CSV PDB
5.0 -2.9801 0.0 View CSV PDB
5.5 -3.1906 0.0 View CSV PDB
6.0 -3.33 0.0 View CSV PDB
6.5 -3.3408 0.0 View CSV PDB
7.0 -3.2159 0.0 View CSV PDB
7.5 -2.9909 0.0 View CSV PDB
8.0 -2.7104 0.1496 View CSV PDB
8.5 -2.4029 0.4478 View CSV PDB
9.0 -2.0826 0.7477 View CSV PDB