Project name: obj1 [mutate: VL5C, GM10C, LV45C]

Status: done

Started: 2025-02-10 10:02:41
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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 LV45C,GM10C,VL5C
Energy difference between WT (input) and mutated protein (by FoldX) 3.8799 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                                                       (00:00:22)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:26)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)
Show buried residues

Minimal score value
-3.3317
Maximal score value
2.0873
Average score
-0.6174
Total score value
-74.0918

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 -2.0065
2 V C -0.9216
3 Q C -1.2928
4 L C 0.0000
5 L C 0.3635 mutated: VL5C
6 E C 0.1075
7 S C -0.3308
8 G C -0.5599
9 G C 0.6064
10 M C 2.0007 mutated: GM10C
11 L C 1.9270
12 V C 0.1354
13 Q C -1.3669
14 P C -1.5027
15 G C -1.4203
16 G C -1.0293
17 S C -1.3193
18 L C 0.0000
19 R C -2.2034
20 L C 0.0000
21 S C -0.5686
22 C C 0.0000
23 A C -0.2879
24 A C 0.0000
25 S C -0.2280
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 -1.1441
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 -0.2271
40 A C -0.9487
41 P C -1.3109
42 G C -1.4105
43 K C -2.0725
44 G C -0.9032
45 V C 0.7377 mutated: LV45C
46 E C -0.2313
47 W C 0.4160
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 -2.3185
77 N C -1.6527
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6766
81 L C 0.0000
82 Q C -1.2808
83 M C 0.0000
84 N C -1.3696
85 S C -1.2506
86 L C 0.0000
87 R C -2.4787
88 A C -1.8973
89 E C -2.3445
90 D C 0.0000
91 T C -0.3275
92 A C 0.0000
93 I C 1.2326
94 Y C 0.0000
95 Y C 0.6477
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1872
101 D C -3.3317
102 G C -2.0852
103 F C -1.2295
104 N C -2.4271
105 K C -3.1825
106 G C -1.9023
107 F C -0.9820
108 D C -1.1039
109 Y C -0.2260
110 W C 0.4957
111 G C -0.1536
112 Q C -0.9392
113 G C 0.0676
114 T C 0.7603
115 L C 2.0873
116 V C 0.0000
117 T C 0.6327
118 V C 0.0000
119 S C -0.7900
120 S C -1.0673
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Laboratory of Theory of Biopolymers 2018