Project name: obj1 [mutate: QR3C, GD8C, GC10C, SG25C, TV28C, EW33C, LM45C, WH47C, TI58C, TD69C, KR76C, QT82C, LS86C, IP93C, DH101C, TE114C]

Status: done

Started: 2025-02-11 09:17:48
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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 KR76C,LM45C,QT82C,WH47C,LS86C,SG25C,TV28C,TD69C,IP93C,TI58C,GD8C,QR3C,TE114C,GC10C,DH101C,EW33C
Energy difference between WT (input) and mutated protein (by FoldX) 18.5079 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                                        (00:03:49)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:18)
Show buried residues

Minimal score value
-3.0127
Maximal score value
1.8848
Average score
-0.667
Total score value
-80.0385

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 -2.1678
2 V C -1.2537
3 R C -2.1317 mutated: QR3C
4 L C 0.0000
5 V C -0.2025
6 E C 0.0000
7 S C -0.8151
8 D C -1.4147 mutated: GD8C
9 G C 0.0110
10 C C 1.5499 mutated: GC10C
11 L C 1.8848
12 V C 0.1348
13 Q C -1.3563
14 P C -1.5021
15 G C -1.4286
16 G C -1.0478
17 S C -1.2419
18 L C 0.0000
19 R C -2.1294
20 L C 0.0000
21 S C -0.7755
22 C C 0.0000
23 A C -0.5622
24 A C 0.0000
25 G C -0.6754 mutated: SG25C
26 D C 0.0000
27 F C 1.7214
28 V C 0.7193 mutated: TV28C
29 F C 0.0000
30 R C -1.7453
31 S C -0.5570
32 Y C -0.5884
33 W C -0.1828 mutated: EW33C
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 -0.9197
40 A C -1.2744
41 P C -1.4043
42 G C -1.5027
43 K C -2.2803
44 G C -1.3577
45 M C -0.5004 mutated: LM45C
46 E C -1.1435
47 H C -0.7343 mutated: WH47C
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C 0.0337
53 G C -0.9036
54 S C -1.1157
55 G C -0.7037
56 G C -0.4496
57 S C 0.4607
58 I C 1.5579 mutated: TI58C
59 Y C 1.4300
60 Y C -0.1972
61 A C -1.2652
62 D C -2.3036
63 S C -1.7130
64 V C 0.0000
65 K C -2.4855
66 G C -1.7930
67 R C 0.0000
68 F C 0.0000
69 D C -1.3489 mutated: TD69C
70 I C 0.0000
71 S C -0.6409
72 R C -1.4346
73 D C -2.0499
74 N C -2.1809
75 S C -1.8579
76 R C -2.4592 mutated: KR76C
77 N C -1.7104
78 T C 0.0000
79 L C 0.0000
80 Y C 0.0000
81 L C 0.0000
82 T C -1.2321 mutated: QT82C
83 M C 0.0000
84 N C -1.4208
85 S C -1.2667
86 S C 0.0000 mutated: LS86C
87 R C -2.4804
88 A C -1.8930
89 E C -2.3450
90 D C 0.0000
91 T C -0.4642
92 A C 0.0000
93 P C 0.2922 mutated: IP93C
94 Y C 0.0000
95 Y C 0.0953
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -2.6927
101 H C -2.4365 mutated: DH101C
102 G C -1.6177
103 F C -1.0649
104 N C -2.3831
105 K C -3.0127
106 G C -1.8148
107 F C -0.8560
108 D C -0.9929
109 Y C -0.3979
110 W C 0.2184
111 G C -0.5112
112 Q C -1.2874
113 G C -0.3925
114 E C -0.1652 mutated: TE114C
115 L C 1.4196
116 V C 0.0000
117 T C 0.5118
118 V C 0.0000
119 S C -0.7805
120 S C -1.0628
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Laboratory of Theory of Biopolymers 2018