Project name: 5d85ddd427d7772

Status: done

Started: 2026-05-31 10:44:22
Chain sequence(s) C: KVFGRCELAAAMKRHGLANYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
input PDB
Selected Chain(s) C
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 C 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                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5d85ddd427d7772/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)
Show buried residues
Minimal score value
-3.3957
Maximal score value
0.4559
Average score
-1.0773
Total score value
-138.9692
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 C -1.4511
2 V C 0.1996
3 F C -0.7297
4 G C -1.5247
5 R C -2.2596
6 C C -1.8681
7 E C -2.2991
8 L C 0.0000
9 A C 0.0000
10 A C -1.5044
11 A C -1.7393
12 M C 0.0000
13 K C -2.0947
14 R C -2.6290
15 H C -1.9292
16 G C -1.7973
17 L C 0.0000
18 A C -1.5332
19 N C -1.9633
20 Y C -1.7204
21 R C -2.6517
22 G C -2.0261
23 Y C -1.3023
24 S C -1.0546
25 L C 0.0000
26 G C 0.0000
27 N C -0.8781
28 W C 0.0000
29 V C 0.0000
30 C C 0.0000
31 A C 0.0000
32 A C 0.0000
33 K C -1.4362
34 F C -0.5287
35 E C -0.6324
36 S C 0.0000
37 N C -1.5552
38 F C 0.0000
39 N C -1.1419
40 T C 0.0000
41 Q C -1.4287
42 A C -1.2355
43 T C -1.5578
44 N C -2.4644
45 R C -3.0933
46 N C -2.4152
47 T C -1.7662
48 D C -2.3532
49 G C -1.8861
50 S C 0.0000
51 T C 0.0000
52 D C -1.3921
53 Y C 0.0000
54 G C 0.0000
55 I C 0.0000
56 L C 0.0000
57 Q C 0.0000
58 I C 0.0000
59 N C -0.7220
60 S C 0.0000
61 R C -1.1831
62 W C -0.0699
63 W C -0.0966
64 C C 0.0000
65 N C -1.4872
66 D C -1.4712
67 G C -1.7666
68 R C -2.4156
69 T C 0.0000
70 P C -1.4344
71 G C -1.1947
72 S C -1.4506
73 R C -1.4714
74 N C -0.8495
75 L C 0.1175
76 C C 0.0000
77 N C -0.9428
78 I C -0.1223
79 P C -0.5688
80 C C 0.0000
81 S C -0.3727
82 A C 0.0022
83 L C 0.0000
84 L C -0.8180
85 S C -1.2259
86 S C -1.5173
87 D C -2.0843
88 I C 0.0000
89 T C -1.0000
90 A C -0.6414
91 S C 0.0000
92 V C 0.0000
93 N C -1.7927
94 C C 0.0000
95 A C 0.0000
96 K C -1.8705
97 K C -1.8089
98 I C -0.9493
99 V C 0.0000
100 S C -1.9770
101 D C -3.0757
102 G C -2.7663
103 N C -2.6132
104 G C -2.0895
105 M C 0.0000
106 N C -1.6632
107 A C -0.3384
108 W C 0.0000
109 V C 0.4559
110 A C -0.9066
111 W C 0.0000
112 R C -2.7046
113 N C -2.8990
114 R C -2.9555
115 C C 0.0000
116 K C -3.3957
117 G C -2.2619
118 T C -2.1603
119 D C -2.3488
120 V C -1.6965
121 Q C -1.9844
122 A C -1.4416
123 W C -1.2049
124 I C -1.4468
125 R C -2.1575
126 G C -1.4404
127 C C -1.5549
128 R C -1.5888
129 L C 0.0976
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 -1.1455 1.2759 View CSV PDB
4.5 -1.1869 1.2608 View CSV PDB
5.0 -1.2307 1.2534 View CSV PDB
5.5 -1.2717 1.2465 View CSV PDB
6.0 -1.3038 1.2397 View CSV PDB
6.5 -1.3214 1.2333 View CSV PDB
7.0 -1.3244 1.2278 View CSV PDB
7.5 -1.3162 1.224 View CSV PDB
8.0 -1.2982 1.222 View CSV PDB
8.5 -1.2711 1.2212 View CSV PDB
9.0 -1.2367 1.2209 View CSV PDB