Project name: 7d7288aa80c47f3

Status: done

Started: 2025-11-06 02:00:34
Chain sequence(s) A: SQQIYGVVYGNVTFHVPSNVPCKEVLWKKQKDKVAELENSEFRAFSSFKNRVYLDTVSCSLTIYNLTSSDEDEYEMESPNITDTMKFFLYVLES
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:01:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7d7288aa80c47f3/tmp/folded.pdb                (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:19)
Show buried residues
Minimal score value
-3.1753
Maximal score value
1.3411
Average score
-0.6496
Total score value
-61.0624
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
30 S A -1.3053
31 Q A -1.9048
32 Q A -1.3170
33 I A -0.0140
34 Y A 1.3411
35 G A 0.7751
36 V A 0.5718
37 V A 0.0410
38 Y A 0.5685
39 G A -0.1565
40 N A -0.7382
41 V A -0.1465
42 T A -0.0447
43 F A 0.0000
44 H A -1.0253
45 V A 0.0000
46 P A -0.4010
47 S A -0.1913
48 N A -0.2184
49 V A 1.0784
50 P A 0.1925
51 C A -0.5950
52 K A -1.9964
53 E A -2.0344
54 V A 0.0000
55 L A -0.4847
56 W A 0.0000
57 K A -2.0413
58 K A -2.3474
59 Q A -2.8258
60 K A -3.1753
61 D A -2.7278
62 K A -1.6888
63 V A 0.0000
64 A A 0.0000
65 E A 0.0000
66 L A -0.6879
67 E A -1.5528
68 N A -2.1149
69 S A -1.8437
70 E A -1.6119
71 F A 0.5931
72 R A -0.2398
73 A A -0.3469
74 F A -0.6901
75 S A -0.7623
76 S A -1.0405
77 F A 0.0000
78 K A -2.2932
79 N A -2.0462
80 R A -1.3443
81 V A -0.2434
82 Y A 0.8912
83 L A 0.0000
84 D A 0.1758
85 T A 0.1103
86 V A 0.7844
87 S A -0.0455
88 C A 0.0000
89 S A 0.0000
90 L A 0.0000
91 T A 0.1077
92 I A 0.0000
93 Y A -0.2828
94 N A -0.8153
95 L A 0.0000
96 T A -0.4033
97 S A -0.5307
98 S A -0.6344
99 D A 0.0000
100 E A -0.7971
101 D A -1.0507
102 E A -1.5849
103 Y A 0.0000
104 E A -1.6797
105 M A 0.0000
106 E A -2.0049
107 S A -1.5039
108 P A -1.2671
109 N A -1.0830
110 I A -0.6488
111 T A -1.0921
112 D A -2.1966
113 T A -1.6033
114 M A -1.4654
115 K A -1.9985
116 F A 0.0000
117 F A -0.6735
118 L A 0.0000
119 Y A 0.5041
120 V A 0.0000
121 L A 0.3140
122 E A -1.1265
123 S A -0.4256
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 -0.4094 3.1024 View CSV PDB
4.5 -0.4785 2.949 View CSV PDB
5.0 -0.5668 2.7277 View CSV PDB
5.5 -0.6562 2.475 View CSV PDB
6.0 -0.7254 2.2306 View CSV PDB
6.5 -0.7565 2.034 View CSV PDB
7.0 -0.7475 2.0679 View CSV PDB
7.5 -0.7135 2.1239 View CSV PDB
8.0 -0.6687 2.1833 View CSV PDB
8.5 -0.6183 2.2438 View CSV PDB
9.0 -0.5624 2.3552 View CSV PDB