Project name: obj1 [mutate: VR5C, ED6C, GE9C, GK10C, LT11C, LA45C, WH47C, YP59C, IG93C, YL95C, WD110C, GC113C, TV114C, LY115C, TS117C]

Status: done

Started: 2025-02-10 13:52:48
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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 IG93C,LA45C,WH47C,YL95C,LY115C,YP59C,GE9C,TS117C,TV114C,LT11C,GK10C,GC113C,ED6C,VR5C,WD110C
Energy difference between WT (input) and mutated protein (by FoldX) 33.7761 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                                        (00:02:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:32)
Show buried residues

Minimal score value
-3.2274
Maximal score value
1.5423
Average score
-0.9683
Total score value
-116.1972

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 -2.0240
2 V C -1.2725
3 Q C -2.3991
4 L C 0.0000
5 R C -2.6618 mutated: VR5C
6 D C 0.0000 mutated: ED6C
7 S C -1.1443
8 G C -1.1564
9 E C -1.3444 mutated: GE9C
10 K C -1.6073 mutated: GK10C
11 T C -1.0387 mutated: LT11C
12 V C -1.2830
13 Q C -1.7255
14 P C -1.6780
15 G C -1.4188
16 G C -1.1986
17 S C -1.3266
18 L C 0.0000
19 R C -2.2414
20 L C 0.0000
21 S C -0.9613
22 C C 0.0000
23 A C -1.2225
24 A C 0.0000
25 S C -0.6185
26 D C 0.0000
27 F C 1.5423
28 T C 0.2557
29 F C 0.0000
30 R C -2.0140
31 S C -0.8631
32 Y C -1.1748
33 E C -1.0282
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 -1.4416
40 A C -1.5561
41 P C -1.4616
42 G C -1.6167
43 K C -2.5057
44 G C -1.7894
45 A C -1.3506 mutated: LA45C
46 E C -1.5572
47 H C -0.9286 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 -0.6977
53 G C -1.2166
54 S C -1.2238
55 G C -1.0940
56 G C -0.7666
57 S C -0.5980
58 T C -0.3262
59 P C -0.4112 mutated: YP59C
60 Y C -0.9388
61 A C -1.5280
62 D C -2.4404
63 S C -1.7035
64 V C 0.0000
65 K C -2.5087
66 G C -1.6087
67 R C 0.0000
68 F C 0.0000
69 T C -0.7799
70 I C 0.0000
71 S C -0.5696
72 R C -1.3595
73 D C -1.9785
74 N C -2.1871
75 S C -1.7905
76 K C -2.3156
77 N C -1.6464
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6336
81 L C 0.0000
82 Q C -1.2815
83 M C 0.0000
84 N C -1.3770
85 S C -1.2552
86 L C 0.0000
87 R C -2.4879
88 A C -1.9143
89 E C -2.3534
90 D C 0.0000
91 T C -1.0102
92 A C 0.0000
93 G C -0.0335 mutated: IG93C
94 Y C 0.0000
95 L C -0.6716 mutated: YL95C
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -2.9887
101 D C -3.2274
102 G C -1.9775
103 F C -1.1951
104 N C -2.3198
105 K C -3.0530
106 G C -1.6421
107 F C -0.9356
108 D C -1.4115
109 Y C -1.2751
110 D C -2.1874 mutated: WD110C
111 G C 0.0000
112 Q C -2.1287
113 C C -0.8029 mutated: GC113C
114 V C 0.0000 mutated: TV114C
115 Y C 0.6097 mutated: LY115C
116 V C 0.0000
117 S C -0.9004 mutated: TS117C
118 V C 0.0000
119 S C -1.1465
120 S C -1.0954
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Laboratory of Theory of Biopolymers 2018