Project name: obj1 [mutate: QH3C, QG13C, GM10C, RY19C, SV25C, MC34C, PR41C, WA47C, GV53C, RP67C, KS65C, QI82C, RH87C, YQ95C, LE99C, WN110C, VD118C, SR120C]

Status: done

Started: 2025-02-11 08:51:38
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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 QI82C,WA47C,GV53C,PR41C,YQ95C,SV25C,RP67C,LE99C,KS65C,QG13C,RY19C,RH87C,VD118C,QH3C,MC34C,SR120C,GM10C,WN110C
Energy difference between WT (input) and mutated protein (by FoldX) 34.3545 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                                                       (00:00:24)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:04:28)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:50)
Show buried residues

Minimal score value
-3.2333
Maximal score value
2.2068
Average score
-0.4773
Total score value
-57.2814

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 -1.8042
2 V C 0.0000
3 H C -0.7093 mutated: QH3C
4 L C 0.0000
5 V C 1.1376
6 E C 0.2595
7 S C 0.3484
8 G C 0.3693
9 G C 1.3488
10 M C 2.2068 mutated: GM10C
11 L C 2.1876
12 V C 0.4341
13 G C -0.8818 mutated: QG13C
14 P C -1.4812
15 G C -1.1973
16 G C -0.7670
17 S C -0.3705
18 L C 0.0000
19 Y C 1.3308 mutated: RY19C
20 L C 0.0000
21 S C 0.4697
22 C C 0.0000
23 A C 0.5070
24 A C 0.0000
25 V C 1.8598 mutated: SV25C
26 D C 0.0000
27 F C 1.9986
28 T C 0.5576
29 F C 0.0000
30 R C -1.7890
31 S C -0.6503
32 Y C -0.9568
33 E C -0.7818
34 C C 0.0000 mutated: MC34C
35 S C 0.0000
36 W C 0.0000
37 V C 0.0000
38 R C 0.0000
39 Q C -0.9980
40 A C -1.8783
41 R C -2.9436 mutated: PR41C
42 G C -2.2264
43 K C -2.6553
44 G C -1.3027
45 L C 0.2953
46 E C -0.5629
47 A C -0.0072 mutated: WA47C
48 V C 0.0000
49 S C 0.0000
50 A C 0.5529
51 I C 0.0000
52 S C -0.1946
53 V C -0.5847 mutated: GV53C
54 S C -0.9069
55 G C -0.8771
56 G C -0.6166
57 S C -0.1145
58 T C 0.4644
59 Y C 1.3512
60 Y C 0.5258
61 A C -0.5953
62 D C -1.7460
63 S C -1.3382
64 V C 0.0000
65 S C -0.7630 mutated: KS65C
66 G C -0.8998
67 P C -0.5431 mutated: RP67C
68 F C 0.0000
69 T C 0.3083
70 I C 0.0000
71 S C -0.3492
72 R C -1.2015
73 D C -1.8634
74 N C -2.0811
75 S C -1.7832
76 K C -2.3094
77 N C -1.2289
78 T C 0.0000
79 L C 0.0000
80 Y C 0.3857
81 L C 0.0000
82 I C 0.8574 mutated: QI82C
83 M C 0.0000
84 N C -0.8082
85 S C -1.1974
86 L C 0.0000
87 H C -2.4015 mutated: RH87C
88 A C -2.2454
89 E C -2.7347
90 D C -1.4664
91 T C 0.0000
92 A C 0.0000
93 I C 0.7360
94 Y C 0.0000
95 Q C -0.1659 mutated: YQ95C
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 E C 0.0000 mutated: LE99C
100 R C -2.9858
101 D C -3.2333
102 G C -1.9942
103 F C -1.0966
104 N C -2.3704
105 K C -3.0969
106 G C -1.7108
107 F C -0.7990
108 D C -1.2967
109 Y C -1.0048
110 N C -1.2999 mutated: WN110C
111 G C 0.0000
112 Q C -1.2458
113 G C -0.2829
114 T C 0.8028
115 L C 2.0545
116 V C 0.0000
117 T C 0.6198
118 D C 0.0000 mutated: VD118C
119 S C -1.3432
120 R C -2.5112 mutated: SR120C
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Laboratory of Theory of Biopolymers 2018