Project name: obj1 [mutate: VI5C, ET6C, GV9C, GK10C, LI11C, GD113C, TC114C, LK115C]

Status: done

Started: 2025-02-10 14:06:57
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Chain sequence(s) C: EVQLVESGGGLVQPGGSLRLSCAASDFTFRSYEMSWVRQAPGKGLEWVSAISGSGGSTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAIYYCARLRDGFNKGFDYWGQGTLVTVSS
input PDB
Selected Chain(s) C
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues TC114C,LK115C,GV9C,LI11C,GK10C,GD113C,ET6C,VI5C
Energy difference between WT (input) and mutated protein (by FoldX) 24.7754 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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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 C chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:24)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:23)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:48)
Show buried residues

Minimal score value
-3.3333
Maximal score value
1.5458
Average score
-0.787
Total score value
-94.4357

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 E C -2.0063
2 V C -0.9180
3 Q C -1.2477
4 L C 0.0000
5 I C 0.5545 mutated: VI5C
6 T C -0.0408 mutated: ET6C
7 S C -0.8327
8 G C -1.3305
9 V C -1.1742 mutated: GV9C
10 K C -1.0832 mutated: GK10C
11 I C 0.6864 mutated: LI11C
12 V C 0.0000
13 Q C -1.3563
14 P C -1.5047
15 G C -1.4239
16 G C -0.9366
17 S C -1.2592
18 L C -1.0650
19 R C -2.0600
20 L C 0.0000
21 S C -0.4276
22 C C 0.0000
23 A C -0.1726
24 A C 0.0000
25 S C -0.2042
26 D C 0.0000
27 F C 1.5458
28 T C 0.2525
29 F C 0.0000
30 R C -2.0325
31 S C -0.8863
32 Y C -1.2160
33 E C -1.1454
34 M C 0.0000
35 S C 0.0000
36 W C 0.0000
37 V C 0.0000
38 R C 0.0000
39 Q C -0.7917
40 A C -1.3561
41 P C -1.3162
42 G C -1.4297
43 K C -2.1267
44 G C -1.0479
45 L C 0.3891
46 E C -0.3808
47 W C 0.3452
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5831
53 G C -1.2447
54 S C -1.2286
55 G C -1.0817
56 G C -0.7345
57 S C -0.3025
58 T C 0.1989
59 Y C 0.6077
60 Y C -0.3559
61 A C -1.1386
62 D C -2.3443
63 S C -1.7150
64 V C 0.0000
65 K C -2.3847
66 G C -1.6175
67 R C 0.0000
68 F C 0.0000
69 T C -0.6722
70 I C 0.0000
71 S C -0.5624
72 R C -1.3626
73 D C -1.9805
74 N C -2.1901
75 S C -1.7905
76 K C -2.3182
77 N C -1.6522
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6533
81 L C 0.0000
82 Q C -1.2411
83 M C 0.0000
84 N C -1.3220
85 S C -1.2172
86 L C 0.0000
87 R C -2.5023
88 A C -1.9331
89 E C -2.3479
90 D C 0.0000
91 T C -1.1486
92 A C 0.0000
93 I C -0.7262
94 Y C 0.0000
95 Y C 0.0168
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1907
101 D C -3.3333
102 G C -2.0866
103 F C -1.2310
104 N C -2.4286
105 K C -3.1848
106 G C -1.9076
107 F C -0.9880
108 D C -1.1019
109 Y C -0.2158
110 W C 0.4881
111 G C -0.1814
112 Q C -1.0882
113 D C -1.0419 mutated: GD113C
114 C C 0.0000 mutated: TC114C
115 K C -1.8362 mutated: LK115C
116 V C 0.0000
117 T C -0.6905
118 V C 0.0000
119 S C -0.7831
120 S C -1.1068
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Laboratory of Theory of Biopolymers 2018