Project name: 9ac0226dad9a3eb

Status: done

Started: 2026-01-06 02:41:42
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSEDLLTIEIYEPDGKKKKVKLIDVVTEVLRKAIEKLKDLPEEERNALIKKEVNRLYYKSLLDAFGGNQTRAALMMGINRGTLRKKLKKYGMN
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                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9ac0226dad9a3eb/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)
Show buried residues
Minimal score value
-4.579
Maximal score value
1.5901
Average score
-1.5515
Total score value
-176.8666
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 0.7365
2 G A -0.2565
3 S A -0.6909
4 S A -1.2044
5 H A -2.1521
6 H A -2.4791
7 H A -2.7339
8 H A -2.7916
9 H A -2.4780
10 H A -2.7337
11 S A -1.9280
12 S A -1.7668
13 G A -1.3359
14 E A -2.1052
15 N A -0.9995
16 L A 0.7061
17 Y A 1.3777
18 F A 0.5150
19 Q A -0.6360
20 G A -0.3774
21 M A -0.2857
22 G A -1.3491
23 S A -1.1736
24 E A -2.2056
25 D A -2.0535
26 L A -0.2113
27 L A 0.1953
28 T A -1.1045
29 I A -0.5986
30 E A -2.7437
31 I A -1.4775
32 Y A -1.4659
33 E A -2.3458
34 P A -1.7840
35 D A -2.9110
36 G A -2.6361
37 K A -3.7186
38 K A -3.9753
39 K A -3.8718
40 K A -3.1356
41 V A -1.7779
42 K A -1.2329
43 L A 0.5969
44 I A 1.5901
45 D A -0.3240
46 V A 0.7296
47 V A 1.1720
48 T A -0.0462
49 E A -0.5036
50 V A 0.7515
51 L A -0.2391
52 R A -2.2158
53 K A -2.7734
54 A A -1.5403
55 I A -1.8142
56 E A -3.5891
57 K A -3.4546
58 L A -2.7377
59 K A -3.5730
60 D A -3.0110
61 L A -2.1913
62 P A -2.8725
63 E A -3.6960
64 E A -3.6668
65 E A -3.2942
66 R A -2.9206
67 N A -2.4499
68 A A -2.1799
69 L A -1.0706
70 I A -0.9016
71 K A -2.4545
72 K A -2.5404
73 E A -1.3295
74 V A 0.1053
75 N A -0.9762
76 R A -1.3840
77 L A 0.5823
78 Y A 0.8839
79 Y A 0.0000
80 K A -1.0421
81 S A -0.7084
82 L A -0.5410
83 L A -1.3887
84 D A -2.1788
85 A A -1.2125
86 F A -0.9446
87 G A -1.4933
88 G A -1.8314
89 N A -1.7808
90 Q A -2.0231
91 T A -1.6430
92 R A -1.5939
93 A A 0.0000
94 A A 0.0000
95 L A 0.6712
96 M A 1.0518
97 M A 0.4981
98 G A -0.0106
99 I A -0.1523
100 N A -2.0466
101 R A -3.3498
102 G A -2.7241
103 T A -2.5624
104 L A 0.0000
105 R A -4.5790
106 K A -4.4346
107 K A -3.7361
108 L A 0.0000
109 K A -4.3348
110 K A -4.0262
111 Y A -2.8729
112 G A -2.4555
113 M A -2.3206
114 N A -2.5658
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 -2.0355 3.1779 View CSV PDB
4.5 -2.1734 2.9328 View CSV PDB
5.0 -2.3297 2.6578 View CSV PDB
5.5 -2.4606 2.3873 View CSV PDB
6.0 -2.517 2.3264 View CSV PDB
6.5 -2.4738 2.2872 View CSV PDB
7.0 -2.3524 2.2687 View CSV PDB
7.5 -2.1934 2.2615 View CSV PDB
8.0 -2.0191 2.2585 View CSV PDB
8.5 -1.8329 2.2554 View CSV PDB
9.0 -1.6328 2.2482 View CSV PDB