Project name: des9 [mutate: VR66A, LN124A] [mutate: FY93A]

Status: done

Started: 2026-08-08 07:45:42
Chain sequence(s) A: GYSEKICQIDRLDHVTSWLRNHTQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLRVKKAKDSDMIVPGPSYKGKVFFERPTFDGYVAWGCSSGKSRTESGEFCSSDSAVSSGNLPSDRVLWIGDVACQP
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
Mutated residues FY93A
Energy difference between WT (input) and mutated protein (by FoldX) 0.0229176 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:00:38)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/be94db5887e552d/tmp/folded.pdb                (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)
Show buried residues
Minimal score value
-3.2297
Maximal score value
0.5717
Average score
-0.7862
Total score value
-110.0662
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 G A -0.5624
2 Y A 0.4051
3 S A -0.5491
4 E A -1.8995
5 K A -1.3866
6 I A -0.7601
7 C A -1.2849
8 Q A -1.8787
9 I A 0.0000
10 D A -2.8487
11 R A -3.2297
12 L A 0.0000
13 D A -1.5507
14 H A 0.0000
15 V A 0.0000
16 T A 0.0000
17 S A -1.1613
18 W A 0.0000
19 L A 0.0000
20 R A -2.7221
21 N A -2.5556
22 H A -2.0909
23 T A -1.8683
24 Q A -2.2435
25 F A 0.0000
26 Q A -2.1897
27 G A -1.3859
28 Y A -1.1043
29 V A 0.0000
30 G A 0.0000
31 Q A -2.3164
32 R A -2.6934
33 G A -2.4092
34 G A -2.7407
35 R A 0.0000
36 S A -1.8049
37 Q A -2.1198
38 V A 0.0000
39 S A -0.9016
40 Y A -0.5206
41 Y A -0.0945
42 P A -0.5831
43 A A -0.7687
44 E A -1.9829
45 N A 0.0000
46 S A -0.7767
47 Y A -0.1998
48 S A -0.9525
49 R A -1.5280
50 W A 0.0787
51 S A -0.5066
52 G A -0.4785
53 L A 0.0265
54 L A 0.1332
55 S A 0.0000
56 P A 0.0000
57 C A 0.0000
58 D A 0.0000
59 A A 0.0000
60 D A -0.6590
61 W A -0.0564
62 L A 0.2272
63 G A -0.3801
64 M A -0.1685
65 L A -0.6528
66 R A -2.1442
67 V A 0.0000
68 K A -2.5135
69 K A -2.4452
70 A A 0.0000
71 K A -3.0085
72 D A -2.9061
73 S A -1.5276
74 D A -1.1158
75 M A 0.2013
76 I A 0.1141
77 V A 0.4177
78 P A -0.1849
79 G A -0.4723
80 P A 0.0000
81 S A -1.2016
82 Y A 0.0000
83 K A -2.6317
84 G A -1.7439
85 K A 0.0000
86 V A 0.0000
87 F A 0.0000
88 F A 0.0000
89 E A 0.0000
90 R A -0.0149
91 P A -0.1770
92 T A 0.0588
93 Y A 0.4265 mutated: FY93A
94 D A -1.1719
95 G A -1.0400
96 Y A -0.8951
97 V A 0.0000
98 A A 0.0000
99 W A 0.0000
100 G A 0.0000
101 C A 0.0000
102 S A -1.3299
103 S A -1.3483
104 G A -1.1775
105 K A -0.8994
106 S A 0.0000
107 R A 0.0000
108 T A -1.6097
109 E A -2.6983
110 S A -1.6381
111 G A 0.0000
112 E A -1.3765
113 F A 0.5717
114 C A -0.0246
115 S A -0.4188
116 S A -0.8524
117 D A -0.9109
118 S A -0.6825
119 A A -0.5551
120 V A 0.0000
121 S A -0.9291
122 S A -0.8121
123 G A -1.2456
124 N A -1.7742
125 L A 0.0000
126 P A -1.6864
127 S A 0.0000
128 D A -2.3245
129 R A -1.5260
130 V A 0.0000
131 L A 0.0000
132 W A 0.0000
133 I A 0.0000
134 G A -0.2789
135 D A -0.8305
136 V A -0.1036
137 A A -0.0060
138 C A 0.0000
139 Q A -1.1811
140 P A -0.7461
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 -0.684 3.0953 View CSV PDB
4.5 -0.75 2.92 View CSV PDB
5.0 -0.8282 2.6725 View CSV PDB
5.5 -0.9075 2.3981 View CSV PDB
6.0 -0.9761 2.1469 View CSV PDB
6.5 -1.0236 1.9718 View CSV PDB
7.0 -1.0482 1.9289 View CSV PDB
7.5 -1.0576 1.9289 View CSV PDB
8.0 -1.058 1.9731 View CSV PDB
8.5 -1.0496 2.0446 View CSV PDB
9.0 -1.0306 2.1211 View CSV PDB