Project name: obj1 [mutate: SC119C, VG118C, VH116C, TK117C]

Status: done

Started: 2025-02-11 07:14:21
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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 TK117C,VH116C,SC119C,VG118C
Energy difference between WT (input) and mutated protein (by FoldX) 5.95791 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                                                       (00:00:26)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:48)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:16)
Show buried residues

Minimal score value
-3.3333
Maximal score value
1.5458
Average score
-0.6854
Total score value
-82.2529

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 -2.0063
2 V C -0.9165
3 Q C -1.2443
4 L C 0.0000
5 V C 0.5648
6 E C 0.1591
7 S C -0.4748
8 G C -0.8874
9 G C -0.2738
10 G C 0.5619
11 L C 1.2002
12 V C -0.1017
13 Q C -1.2337
14 P C -1.4142
15 G C -1.4231
16 G C -0.9741
17 S C -1.2279
18 L C -0.9453
19 R C -2.1382
20 L C 0.0000
21 S C -0.5418
22 C C 0.0000
23 A C -0.2017
24 A C 0.0000
25 S C -0.2017
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 -1.1454
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 -0.3597
40 A C -1.1188
41 P C -1.2890
42 G C -1.4347
43 K C -2.1380
44 G C -1.0643
45 L C 0.3880
46 E C -0.4122
47 W C 0.3302
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 -0.3564
61 A C -1.1425
62 D C -2.3460
63 S C -1.7184
64 V C 0.0000
65 K C -2.3856
66 G C -1.6180
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 -2.3163
77 N C -1.6491
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6696
81 L C 0.0000
82 Q C -1.2301
83 M C 0.0000
84 N C -1.3288
85 S C -1.2305
86 L C 0.0000
87 R C -2.4689
88 A C -1.8396
89 E C -2.3623
90 D C 0.0000
91 T C -0.7192
92 A C 0.0000
93 I C 0.7556
94 Y C 0.0000
95 Y C 0.5792
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1907
101 D C -3.3333
102 G C -2.0866
103 F C -1.2310
104 N C -2.4286
105 K C -3.1848
106 G C -1.9076
107 F C -0.9859
108 D C -1.0994
109 Y C -0.2104
110 W C 0.5562
111 G C -0.0702
112 Q C -0.8760
113 G C -0.0110
114 T C 0.3247
115 L C 1.0450
116 H C 0.0000 mutated: VH116C
117 K C -0.3929 mutated: TK117C
118 G C -0.8907 mutated: VG118C
119 C C -0.2147 mutated: SC119C
120 S C -0.7908
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Laboratory of Theory of Biopolymers 2018