Project name: project 1

Status: done

Started: 2026-04-29 06:48:34
Chain sequence(s) A: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1ddf38ee202b6e4/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)
Show buried residues
Minimal score value
-3.015
Maximal score value
0.5029
Average score
-1.0815
Total score value
-139.5169
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 -1.2896
2 V A 0.1795
3 F A 0.0000
4 G A -0.9859
5 R A -1.2700
6 C A -1.0805
7 E A -1.1199
8 L A 0.0000
9 A A 0.0000
10 A A -1.1527
11 A A -1.3037
12 M A 0.0000
13 K A -2.0575
14 R A -2.4255
15 H A -1.9668
16 G A -1.9291
17 L A 0.0000
18 D A -2.3532
19 N A -2.3451
20 Y A -1.8915
21 R A -2.4389
22 G A -1.8427
23 Y A -1.2822
24 S A -1.3158
25 L A 0.0000
26 G A 0.0000
27 N A -1.0485
28 W A 0.0000
29 V A 0.0000
30 C A 0.0000
31 A A 0.0000
32 A A 0.0000
33 K A -1.2699
34 F A -0.7140
35 E A -0.7267
36 S A 0.0000
37 N A -1.3527
38 F A 0.0000
39 N A -1.0325
40 T A 0.0000
41 Q A -1.3779
42 A A -1.2202
43 T A -1.5882
44 N A -2.4356
45 R A -3.0150
46 N A -2.2847
47 T A -1.6584
48 D A -2.3700
49 G A -2.0267
50 S A 0.0000
51 T A 0.0000
52 D A -1.4814
53 Y A 0.0000
54 G A 0.0000
55 I A 0.0000
56 L A 0.0000
57 Q A 0.0000
58 I A 0.0000
59 N A -1.1899
60 S A 0.0000
61 R A -1.7595
62 W A -0.4951
63 W A 0.0000
64 C A 0.0000
65 N A -2.4710
66 D A -1.9238
67 G A -1.7631
68 R A -2.1257
69 T A -1.9940
70 P A -1.5596
71 G A -1.2172
72 S A -1.8327
73 R A -2.2841
74 N A -1.6999
75 L A -0.6531
76 C A -1.0761
77 N A -1.5295
78 I A -0.8079
79 P A -1.1080
80 C A 0.0000
81 S A -0.5996
82 A A -0.4344
83 L A 0.0000
84 L A -0.9557
85 S A -1.2961
86 S A -1.5440
87 D A -2.0933
88 I A 0.0000
89 T A -1.2132
90 A A -0.8979
91 S A 0.0000
92 V A 0.0000
93 N A -1.7596
94 C A 0.0000
95 A A 0.0000
96 K A -1.9500
97 K A -2.1830
98 I A 0.0000
99 V A 0.0000
100 S A -2.2844
101 D A -2.7822
102 G A -2.1524
103 N A -2.0815
104 G A -1.8539
105 M A 0.0000
106 N A -0.8850
107 A A -0.4200
108 W A 0.0000
109 V A 0.5029
110 A A -0.7447
111 W A 0.0000
112 R A -2.2876
113 N A -2.5738
114 R A -2.9015
115 C A 0.0000
116 K A -2.7764
117 G A -2.1095
118 T A -2.2448
119 D A -2.3532
120 V A 0.0000
121 Q A -1.8478
122 A A -1.4551
123 W A -1.0026
124 I A -1.0505
125 R A -2.1736
126 G A -1.4952
127 C A -1.2428
128 R A -1.4551
129 L A 0.0443
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 -1.136 1.1361 View CSV PDB
4.5 -1.1793 1.107 View CSV PDB
5.0 -1.2234 1.0778 View CSV PDB
5.5 -1.264 1.0487 View CSV PDB
6.0 -1.2967 1.02 View CSV PDB
6.5 -1.3186 0.9926 View CSV PDB
7.0 -1.3305 0.9685 View CSV PDB
7.5 -1.3341 0.9509 View CSV PDB
8.0 -1.3288 0.9413 View CSV PDB
8.5 -1.3141 0.9373 View CSV PDB
9.0 -1.2916 0.9359 View CSV PDB