Project name: obj1 [mutate: VE2C, LG4C, QC13C, GA10C, RN30C, TC28C, FE27C, WG36C, SF52C, VT64C, NV74C, SP85C, IM93C, KH105C, GL113C, VY118C]

Status: done

Started: 2025-02-11 09:07:29
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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 IM93C,VY118C,WG36C,FE27C,GL113C,TC28C,SP85C,NV74C,SF52C,KH105C,QC13C,VE2C,GA10C,VT64C,RN30C,LG4C
Energy difference between WT (input) and mutated protein (by FoldX) 45.1484 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                                        (00:02:28)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:52)
Show buried residues

Minimal score value
-3.1482
Maximal score value
1.9937
Average score
-0.4901
Total score value
-58.8132

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 -2.1949
2 E C -1.8240 mutated: VE2C
3 Q C -1.3227
4 G C 0.0903 mutated: LG4C
5 V C 1.1558
6 E C 0.5605
7 S C -0.2003
8 G C -0.7290
9 G C 0.2133
10 A C 1.1795 mutated: GA10C
11 L C 1.9937
12 V C 0.9669
13 C C 0.5821 mutated: QC13C
14 P C -0.5675
15 G C -0.9217
16 G C -0.3383
17 S C -0.9071
18 L C -0.8743
19 R C -2.1167
20 L C 0.0000
21 S C -0.4562
22 C C 0.0000
23 A C -0.0174
24 A C 0.0000
25 S C -1.0775
26 D C 0.0000
27 E C -1.9772 mutated: FE27C
28 C C -0.8636 mutated: TC28C
29 F C 0.0000
30 N C -1.1848 mutated: RN30C
31 S C -0.5136
32 Y C -0.5998
33 E C -0.3675
34 M C 0.0000
35 S C 0.0000
36 G C 0.1305 mutated: WG36C
37 V C 0.0000
38 R C 0.0000
39 Q C -0.3723
40 A C -1.0679
41 P C -1.3344
42 G C -1.4376
43 K C -2.1504
44 G C -1.1067
45 L C 0.2373
46 E C -0.4627
47 W C 0.2927
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 F C 0.9897 mutated: SF52C
53 G C 0.0027
54 S C -0.3353
55 G C -0.2895
56 G C -0.3427
57 S C 0.2116
58 T C 0.5741
59 Y C 0.8018
60 Y C -0.3498
61 A C -1.1367
62 D C -2.3422
63 S C -1.7166
64 T C 0.0000 mutated: VT64C
65 K C -2.3815
66 G C -1.6020
67 R C 0.0000
68 F C 0.0000
69 T C -0.6519
70 I C 0.0000
71 S C -0.2609
72 R C -0.7323
73 D C -1.2298
74 V C -0.5698 mutated: NV74C
75 S C -1.0419
76 K C -1.8766
77 N C -1.5102
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6813
81 L C 0.0000
82 Q C -1.2081
83 M C 0.0000
84 N C -1.2118
85 P C -0.9700 mutated: SP85C
86 L C 0.0000
87 R C -2.1741
88 A C -1.6224
89 E C -2.3541
90 D C 0.0000
91 T C -0.4701
92 A C 0.0000
93 M C 0.8710 mutated: IM93C
94 Y C 0.0000
95 Y C 0.7431
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.0230
101 D C -3.1482
102 G C -1.7358
103 F C -0.9190
104 N C -2.1440
105 H C -2.5076 mutated: KH105C
106 G C -1.5908
107 F C -0.8376
108 D C -1.0785
109 Y C -0.3073
110 W C 0.6114
111 G C 0.1489
112 Q C -0.6108
113 L C 0.4905 mutated: GL113C
114 T C 0.7823
115 L C 1.7950
116 V C 0.0000
117 T C 0.6375
118 Y C 0.0000 mutated: VY118C
119 S C -0.2138
120 S C -0.7113
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Laboratory of Theory of Biopolymers 2018