Project name: Fis120_1

Status: done

Started: 2026-01-06 04:22:59
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSKDLLKVELTTPNGEKVEVSLLDVLTEALRRALEKLKDLPEEERYEIMRKINAGISLKGLIEAFGGNQTRAALMMGINRGTLRKKLKKYGMN
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9cb26a1599c1b44/tmp/folded.pdb                (00:00:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:56)
Show buried residues
Minimal score value
-4.4612
Maximal score value
1.8569
Average score
-1.5178
Total score value
-173.0243
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 M A 0.7280
2 G A -0.2008
3 S A -0.6754
4 S A -1.2048
5 H A -2.1315
6 H A -2.4567
7 H A -2.7104
8 H A -2.7080
9 H A -2.4471
10 H A -2.5687
11 S A -2.0086
12 S A -1.5523
13 G A -1.0261
14 E A -1.9464
15 N A -1.1402
16 L A 1.0935
17 Y A 1.8569
18 F A 1.1685
19 Q A -0.2438
20 G A -0.0766
21 M A 0.0955
22 G A -1.0704
23 S A -0.9220
24 K A -2.3929
25 D A -2.2095
26 L A -0.2123
27 L A -0.6702
28 K A -1.7733
29 V A -0.8215
30 E A -2.1072
31 L A -0.5858
32 T A -1.5582
33 T A -1.5010
34 P A -1.4457
35 N A -2.4097
36 G A -2.2078
37 E A -3.2642
38 K A -2.8817
39 V A -1.4433
40 E A -2.2487
41 V A -0.6141
42 S A -0.7007
43 L A 0.4960
44 L A 0.7159
45 D A -0.4826
46 V A 1.0788
47 L A 1.1771
48 T A -0.2655
49 E A -1.0629
50 A A -0.8226
51 L A -1.3200
52 R A -2.9883
53 R A -3.6895
54 A A -2.4594
55 L A -2.5987
56 E A -4.2308
57 K A -3.7635
58 L A -3.0198
59 K A -3.9374
60 D A -3.2057
61 L A -2.3224
62 P A -2.4988
63 E A -3.5725
64 E A -3.3321
65 E A -3.0074
66 R A -2.7157
67 Y A -1.3662
68 E A -2.7385
69 I A -1.5333
70 M A -1.1604
71 R A -2.7478
72 K A -2.3053
73 I A -0.2869
74 N A -1.2889
75 A A -1.2033
76 G A -0.6596
77 I A 0.9263
78 S A -0.1096
79 L A 0.0000
80 K A -1.6725
81 G A -1.0632
82 L A -0.8589
83 I A -1.6166
84 E A -2.4458
85 A A -1.2544
86 F A -0.9372
87 G A -1.4549
88 G A -1.8266
89 N A -1.7599
90 Q A -1.7923
91 T A -1.5493
92 R A -1.5439
93 A A 0.0000
94 A A 0.0000
95 L A 0.7642
96 M A 1.2264
97 M A 0.3017
98 G A -0.3376
99 I A -0.0715
100 N A -1.7116
101 R A -2.7833
102 G A -2.4623
103 T A -2.4158
104 L A 0.0000
105 R A -4.4612
106 K A -4.4146
107 K A -3.6149
108 L A 0.0000
109 K A -4.2716
110 K A -3.8942
111 Y A -2.6910
112 G A -2.1621
113 M A -2.1674
114 N A -2.5855
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.832 4.2271 View CSV PDB
4.5 -1.9551 4.1312 View CSV PDB
5.0 -2.1055 4.0062 View CSV PDB
5.5 -2.2447 3.8752 View CSV PDB
6.0 -2.3293 3.7615 View CSV PDB
6.5 -2.3334 3.6818 View CSV PDB
7.0 -2.2681 3.6416 View CSV PDB
7.5 -2.1647 3.631 View CSV PDB
8.0 -2.0449 3.6361 View CSV PDB
8.5 -1.9156 3.6505 View CSV PDB
9.0 -1.7774 3.6742 View CSV PDB