Project name: obj1 [mutate: EA1C, LR4C, SN7C, GR15C, SC25C, WQ36C, WG47C, GI53C, DK62C, RM67C, DF73C, YS80C, SP85C, TH91C, RN98C, GR106C, DV108C, SY119C, GT113C]

Status: done

Started: 2025-02-11 08:32:20
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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 YS80C,TH91C,WG47C,GI53C,SP85C,SC25C,RM67C,DF73C,RN98C,DK62C,DV108C,SY119C,GT113C,EA1C,WQ36C,SN7C,GR106C,GR15C,LR4C
Energy difference between WT (input) and mutated protein (by FoldX) 43.6936 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                                        (00:05:28)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:02)
Show buried residues

Minimal score value
-3.879
Maximal score value
1.7956
Average score
-0.5764
Total score value
-69.1651

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 A C 0.1613 mutated: EA1C
2 V C 0.4797
3 Q C -0.6006
4 R C 0.0000 mutated: LR4C
5 V C 0.0256
6 E C 0.0000
7 N C -1.6332 mutated: SN7C
8 G C -1.4636
9 G C -0.4464
10 G C 0.4864
11 L C 1.3060
12 V C 0.0033
13 Q C -1.0682
14 P C -1.3841
15 R C -2.4915 mutated: GR15C
16 G C -1.4797
17 S C -1.3479
18 L C -0.9668
19 R C -2.2871
20 L C 0.0000
21 S C -1.0816
22 C C 0.0000
23 A C -0.3406
24 A C 0.0000
25 C C 0.9388 mutated: SC25C
26 D C 0.0000
27 F C 1.7956
28 T C 0.5036
29 F C 0.0000
30 R C -1.4627
31 S C -0.4985
32 Y C -0.7594
33 E C -0.7766
34 M C 0.0000
35 S C 0.0000
36 Q C 0.0000 mutated: WQ36C
37 V C 0.0000
38 R C 0.0000
39 Q C -0.5796
40 A C -1.1388
41 P C -1.3568
42 G C -1.4527
43 K C -2.1806
44 G C -1.1678
45 L C -0.0651
46 E C -0.9310
47 G C -0.5833 mutated: WG47C
48 V C 0.0000
49 S C 0.0000
50 A C 0.3848
51 I C 0.0000
52 S C -0.1553
53 I C -0.3217 mutated: GI53C
54 S C -0.6072
55 G C -0.5919
56 G C -0.6149
57 S C -0.1320
58 T C 0.3696
59 Y C 0.9504
60 Y C -0.2488
61 A C -1.1794
62 K C -2.1789 mutated: DK62C
63 S C -1.5817
64 V C 0.0000
65 K C -2.2359
66 G C -1.5066
67 M C -0.8286 mutated: RM67C
68 F C 0.0000
69 T C -0.5443
70 I C 0.0000
71 S C -0.1513
72 R C -0.3502
73 F C 0.0054 mutated: DF73C
74 N C -1.2213
75 S C -1.2081
76 K C -1.7275
77 N C -0.9534
78 T C -0.5626
79 L C 0.0000
80 S C -0.5886 mutated: YS80C
81 L C 0.0000
82 Q C -1.0715
83 M C 0.0000
84 N C -1.3048
85 P C -1.5058 mutated: SP85C
86 L C 0.0000
87 R C -1.6045
88 A C -1.1929
89 E C -1.9353
90 D C 0.0000
91 H C -0.3539 mutated: TH91C
92 A C 0.0000
93 I C 0.7509
94 Y C 0.0000
95 Y C 0.4405
96 C C 0.0000
97 A C 0.0000
98 N C 0.0000 mutated: RN98C
99 L C 0.0000
100 R C -3.2514
101 D C -3.4630
102 G C -2.3140
103 F C -1.4998
104 N C -2.9056
105 K C -3.8790
106 R C -3.3910 mutated: GR106C
107 F C -1.4234
108 V C -0.1394 mutated: DV108C
109 Y C 0.5146
110 W C 0.7625
111 G C -0.1453
112 Q C -1.0803
113 T C -0.1292 mutated: GT113C
114 T C 0.1429
115 L C 1.3074
116 V C 0.0000
117 T C 0.5251
118 V C 0.0000
119 Y C 0.7731 mutated: SY119C
120 S C -0.1681
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Laboratory of Theory of Biopolymers 2018