Project name: fc4bf0a46248896 [mutate: GS10A, VD12A]

Status: done

Started: 2026-08-20 07:50:02
Chain sequence(s) A: QVQLQESGGGLVQAGGSLRLSCAASGRTHGMYAMGWFRQAPGKEREFVAVQDLTASNTHYSSAVKGRFTISRDNAKNTAYLQMNNLKPEDTAVYYCAAGPTIMSGSYNSARDYDYWGQGTQVTVSSACPGCAC
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues GS10A,VD12A
Energy difference between WT (input) and mutated protein (by FoldX) 5.46595 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                                       (00:00:26)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/44507ca1eed6c17/tmp/folded.pdb                (00:00:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)
Show buried residues
Minimal score value
-2.2819
Maximal score value
1.4495
Average score
-0.3237
Total score value
-43.0577
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 Q A -1.1640
2 V A -0.3158
3 Q A -1.1639
4 L A 0.0000
5 Q A -1.1983
6 E A 0.0000
7 S A -0.2329
8 G A -0.3511
9 G A -0.1939
10 S A 0.0693 mutated: GS10A
11 L A 1.4495
12 D A -0.2361 mutated: VD12A
13 Q A -1.2633
14 A A -0.2909
15 G A -0.6618
16 G A -0.1766
17 S A -0.1613
18 L A -0.0623
19 R A -1.1527
20 L A 0.0000
21 S A -0.0338
22 C A 0.0000
23 A A 0.0316
24 A A 0.0000
25 S A -0.3006
26 G A -0.7231
27 R A -1.3744
28 T A -0.4913
29 H A -1.0657
30 G A -0.5188
31 M A 0.0000
32 Y A 0.1934
33 A A 0.0000
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -0.4545
40 A A -0.1011
41 P A -0.3408
42 G A -0.8316
43 K A -2.1281
44 E A -2.2819
45 R A -1.3335
46 E A -1.0851
47 F A 0.0102
48 V A 0.0000
49 A A 0.0000
50 V A 0.0000
51 Q A 0.0000
52 D A -0.0828
53 L A 0.6734
54 T A 0.0707
55 A A -0.0139
56 S A -0.3648
57 N A -0.9091
58 T A -0.2333
59 H A -0.2232
60 Y A 0.1868
61 S A -0.0272
62 S A -0.2117
63 A A 0.0008
64 V A 0.0000
65 K A -1.7865
66 G A -0.8433
67 R A -0.4199
68 F A 0.0000
69 T A -0.0490
70 I A 0.0000
71 S A -0.1234
72 R A -0.3557
73 D A -0.8609
74 N A -1.0579
75 A A -0.4218
76 K A -1.7603
77 N A -0.8123
78 T A 0.0000
79 A A 0.0000
80 Y A 0.1313
81 L A 0.0000
82 Q A -0.4008
83 M A 0.0000
84 N A -0.7586
85 N A -1.4356
86 L A 0.0000
87 K A -1.7158
88 P A -0.7378
89 E A -1.8357
90 D A 0.0000
91 T A -0.0249
92 A A 0.0000
93 V A 0.2695
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 P A -0.2654
101 T A -0.0556
102 I A 0.4421
103 M A 1.0571
104 S A -0.1017
105 G A -0.5135
106 S A 0.0250
107 Y A -0.0153
108 N A -1.2408
109 S A -0.2831
110 A A -0.3238
111 R A -1.8808
112 D A -0.5679
113 Y A 0.0000
114 D A -1.7512
115 Y A -0.0731
116 W A 0.3017
117 G A -0.2181
118 Q A -1.2224
119 G A -0.3066
120 T A 0.0000
121 Q A -1.1363
122 V A 0.0000
123 T A 0.1386
124 V A 0.0000
125 S A -0.2870
126 S A -0.2255
127 A A 0.0836
128 C A 0.3495
129 P A -0.2688
130 G A -0.3781
131 C A 0.6562
132 A A 0.3299
133 C A 0.7425
Download PDB file
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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 -0.266 1.9495 View CSV PDB
4.5 -0.2775 1.9495 View CSV PDB
5.0 -0.2911 1.9495 View CSV PDB
5.5 -0.303 1.9495 View CSV PDB
6.0 -0.3091 1.9495 View CSV PDB
6.5 -0.3079 1.9495 View CSV PDB
7.0 -0.301 1.9495 View CSV PDB
7.5 -0.2914 1.9495 View CSV PDB
8.0 -0.2805 1.9495 View CSV PDB
8.5 -0.2687 1.9495 View CSV PDB
9.0 -0.2563 1.9495 View CSV PDB