Project name: 7b30bebea7f4903 [mutate: VM34A]

Status: done

Started: 2026-02-27 12:35:03
Chain sequence(s) A: MASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
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 VM34A
Energy difference between WT (input) and mutated protein (by FoldX) -0.304834 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       FoldX:    Building mutant model                                                       (00:02:24)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7b30bebea7f4903/tmp/folded.pdb                (00:02:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:16)
Show buried residues
Minimal score value
-3.3515
Maximal score value
3.8401
Average score
-0.3889
Total score value
-57.1721
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 1.0371
2 A A 0.2662
3 S A -0.9112
4 H A -1.6756
5 R A -1.0300
6 L A 1.6435
7 L A 3.1508
8 L A 3.5830
9 L A 3.5763
10 C A 2.7656
11 L A 2.4735
12 A A 1.4826
13 G A 1.5272
14 L A 3.1379
15 V A 3.8401
16 F A 3.7597
17 V A 2.8177
18 S A 0.5047
19 E A -1.3195
20 A A -0.9630
21 G A -1.2202
22 P A -0.9069
23 T A -0.6149
24 G A -1.0957
25 T A -1.0617
26 G A -1.8474
27 E A -2.7014
28 S A -2.2732
29 K A -2.8806
30 C A 0.0000
31 P A 0.0000
32 L A 0.0000
33 M A -0.3711
34 M A 0.0000 mutated: VM34A
35 K A -0.4023
36 V A 0.0000
37 L A 0.7410
38 D A 0.0000
39 A A 0.8028
40 V A 1.3066
41 R A -0.3352
42 G A -0.2600
43 S A -0.3467
44 P A -0.5760
45 A A 0.0000
46 I A -1.1366
47 N A -2.1283
48 V A 0.0000
49 A A -1.4247
50 V A 0.0000
51 H A -0.9421
52 V A 0.0000
53 F A -0.5794
54 R A -1.1081
55 K A -1.4630
56 A A -1.7497
57 A A -1.4925
58 D A -2.6491
59 D A -2.8876
60 T A -1.9345
61 W A -1.3742
62 E A -2.1227
63 P A -1.0903
64 F A -0.6551
65 A A -0.3962
66 S A -0.7495
67 G A -1.3907
68 K A -2.5350
69 T A 0.0000
70 S A -1.8990
71 E A -2.2787
72 S A -1.2301
73 G A 0.0000
74 E A -1.3364
75 L A -1.3044
76 H A -1.2486
77 G A -0.9892
78 L A 0.0000
79 T A -1.4352
80 T A -2.2841
81 E A -3.3515
82 E A -3.1904
83 E A -2.8109
84 F A 0.0000
85 V A -1.5191
86 E A -2.1973
87 G A -0.9611
88 I A 0.0503
89 Y A 0.0000
90 K A -0.0539
91 V A 0.0000
92 E A -0.9735
93 I A 0.0000
94 D A -1.9687
95 T A 0.0000
96 K A -1.9959
97 S A -1.6722
98 Y A 0.0000
99 W A 0.0000
100 K A -1.7380
101 A A -0.5951
102 L A 0.1887
103 G A -0.4735
104 I A -0.0116
105 S A -0.0114
106 P A 0.1267
107 F A 1.5789
108 H A -0.5386
109 E A -2.2991
110 H A -1.9488
111 A A 0.0000
112 E A -1.3848
113 V A 0.1505
114 V A 1.1376
115 F A 1.0021
116 T A -0.2756
117 A A 0.0000
118 N A 0.0000
119 D A -2.4392
120 S A -1.5264
121 G A -1.2653
122 P A -1.8547
123 R A -1.2862
124 R A -0.6736
125 Y A 0.0000
126 T A 0.7434
127 I A 0.0000
128 A A 0.3760
129 A A 0.0000
130 L A 1.2858
131 L A 0.0000
132 S A 1.1993
133 P A 1.0727
134 Y A 1.8613
135 S A 1.0056
136 Y A 0.7789
137 S A 0.3378
138 T A 0.0423
139 T A 0.5681
140 A A 1.3395
141 V A 2.4695
142 V A 2.0570
143 T A 0.0227
144 N A -1.5570
145 P A -2.1828
146 K A -2.8411
147 E A -2.7782
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 -0.0985 5.8058 View CSV PDB
4.5 -0.178 5.7683 View CSV PDB
5.0 -0.2814 5.7164 View CSV PDB
5.5 -0.3892 5.659 View CSV PDB
6.0 -0.4807 5.6048 View CSV PDB
6.5 -0.5391 5.5629 View CSV PDB
7.0 -0.5579 5.5385 View CSV PDB
7.5 -0.5467 5.528 View CSV PDB
8.0 -0.5185 5.5242 View CSV PDB
8.5 -0.4805 5.5229 View CSV PDB
9.0 -0.4356 5.5225 View CSV PDB