Project name: obj1 [mutate: VG5C, EL6C, GA10C, LC11C, LA45C, ID93C, YH95C, WE110C, GI113C, TP117C]

Status: done

Started: 2025-02-10 13:57:59
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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 ID93C,LA45C,YH95C,TP117C,LC11C,GA10C,GI113C,EL6C,VG5C,WE110C
Energy difference between WT (input) and mutated protein (by FoldX) 27.2057 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                                        (00:01:06)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)
Show buried residues

Minimal score value
-3.23
Maximal score value
1.5417
Average score
-0.8151
Total score value
-97.8156

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 -2.0229
2 V C -1.2800
3 Q C -2.0431
4 L C 0.0000
5 G C -0.9783 mutated: VG5C
6 L C -0.2578 mutated: EL6C
7 S C -0.4598
8 G C -0.6643
9 G C -0.0132
10 A C 0.6725 mutated: GA10C
11 C C 0.7304 mutated: LC11C
12 V C -0.3624
13 Q C -1.5294
14 P C -1.5854
15 G C -1.4106
16 G C -1.0612
17 S C -1.2310
18 L C -1.0046
19 R C -2.1321
20 L C 0.0000
21 S C -0.6531
22 C C 0.0000
23 A C -0.6227
24 A C 0.0000
25 S C -0.4044
26 D C 0.0000
27 F C 1.5417
28 T C 0.2492
29 F C 0.0000
30 R C -2.0325
31 S C -0.8863
32 Y C -1.2160
33 E C -1.0727
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 -1.1810
40 A C -1.5142
41 P C -1.4591
42 G C -1.5733
43 K C -2.4386
44 G C -1.7123
45 A C -1.1047 mutated: LA45C
46 E C -1.0384
47 W C 0.0133
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 -0.3561
61 A C -1.1377
62 D C -2.3439
63 S C -1.7142
64 V C 0.0000
65 K C -2.3844
66 G C -1.6174
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 -2.3148
77 N C -1.6456
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6265
81 L C 0.0000
82 Q C -1.2357
83 M C 0.0000
84 N C -1.3345
85 S C -1.2332
86 L C 0.0000
87 R C -2.4840
88 A C -1.9123
89 E C -2.3563
90 D C 0.0000
91 T C -0.7516
92 A C 0.0000
93 D C -0.0363 mutated: ID93C
94 Y C 0.0000
95 H C 0.0000 mutated: YH95C
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -2.9584
101 D C -3.2300
102 G C -2.0087
103 F C -1.1470
104 N C -2.3440
105 K C -3.0430
106 G C -1.5852
107 F C -0.8106
108 D C -1.3447
109 Y C -1.2498
110 E C -1.9669 mutated: WE110C
111 G C -1.5575
112 Q C -1.6452
113 I C -0.2704 mutated: GI113C
114 T C 0.3898
115 L C 1.3001
116 V C 0.0000
117 P C -0.1102 mutated: TP117C
118 V C 0.0000
119 S C -0.9921
120 S C -1.0922
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Laboratory of Theory of Biopolymers 2018