Project name: obj1 [mutate: VA5C, GN10C, GE15C, LI20C, FS27C, SK35C, PQ41C, AR50C, GS53C, AV61C, DT73C, NW77C, MV83C, AH92C, DC101C, DL108C, TK114C, SP119C]

Status: done

Started: 2025-02-11 07:48:40
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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 AH92C,LI20C,MV83C,GS53C,FS27C,AR50C,DT73C,NW77C,AV61C,DL108C,VA5C,SP119C,SK35C,TK114C,GN10C,DC101C,GE15C,PQ41C
Energy difference between WT (input) and mutated protein (by FoldX) 43.6339 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                                                       (00:00:25)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:04:46)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:18)
Show buried residues

Minimal score value
-2.739
Maximal score value
1.1248
Average score
-0.6655
Total score value
-79.8627

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 -1.8886
2 V C -1.1040
3 Q C -1.5377
4 L C 0.0000
5 A C -0.5923 mutated: VA5C
6 E C 0.0000
7 S C -0.7976
8 G C -1.0234
9 G C -0.5092
10 N C -0.2100 mutated: GN10C
11 L C 0.9398
12 V C -0.4699
13 Q C -1.6048
14 P C -2.0272
15 E C -2.7075 mutated: GE15C
16 G C -1.6006
17 S C -1.5232
18 L C -1.0761
19 R C -2.1244
20 I C 0.0000 mutated: LI20C
21 S C -0.7502
22 C C 0.0000
23 A C -0.3556
24 A C 0.0000
25 S C -0.7191
26 D C 0.0000
27 S C -0.4886 mutated: FS27C
28 T C -0.6692
29 F C 0.0000
30 R C -2.0181
31 S C -1.0661
32 Y C -0.6533
33 E C -0.6549
34 M C 0.0000
35 K C 0.0000 mutated: SK35C
36 W C 0.0000
37 V C 0.0000
38 R C 0.0000
39 Q C -0.3967
40 A C -1.3896
41 Q C -2.2367 mutated: PQ41C
42 G C -1.8992
43 K C -2.3774
44 G C -1.1266
45 L C 0.6308
46 E C 0.2265
47 W C 0.9043
48 V C 0.0000
49 S C 0.0000
50 R C 0.0684 mutated: AR50C
51 I C 0.0000
52 S C -0.6222
53 S C -1.0659 mutated: GS53C
54 S C -1.0695
55 G C -0.9646
56 G C -0.7119
57 S C -0.3701
58 T C -0.0294
59 Y C 0.1306
60 Y C -0.5461
61 V C 0.0000 mutated: AV61C
62 D C -2.3907
63 S C -1.7185
64 V C 0.0000
65 K C -2.4411
66 G C -1.6155
67 R C 0.0000
68 F C 0.0000
69 T C -0.7640
70 I C 0.0000
71 S C -0.4860
72 R C -0.9028
73 T C -1.0647 mutated: DT73C
74 N C -1.4930
75 S C -1.3048
76 K C -1.6916
77 W C -0.9184 mutated: NW77C
78 T C 0.0000
79 L C 0.0000
80 Y C 0.0000
81 L C 0.0000
82 Q C -1.2704
83 V C 0.0000 mutated: MV83C
84 N C -1.6021
85 S C -1.7786
86 L C 0.0000
87 R C -2.7390
88 A C -2.0053
89 E C -2.4467
90 D C 0.0000
91 T C -0.7235
92 H C 0.0000 mutated: AH92C
93 I C 0.5725
94 Y C 0.0000
95 Y C 0.3859
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -1.5588
101 C C -0.6719 mutated: DC101C
102 G C -0.9268
103 F C -0.9448
104 N C -2.0814
105 K C -2.3955
106 G C -1.2437
107 F C -0.0220
108 L C 0.5073 mutated: DL108C
109 Y C 0.3627
110 W C 0.6594
111 G C -0.5135
112 Q C -1.2756
113 G C -0.3692
114 K C -0.3808 mutated: TK114C
115 L C 1.1248
116 V C 0.0000
117 T C 0.0609
118 V C 0.0000
119 P C -0.7045 mutated: SP119C
120 S C -1.0139
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Laboratory of Theory of Biopolymers 2018