Project name: obj1 [mutate: YR109C, WN110C, GD111C, QE112C]

Status: done

Started: 2025-02-11 02:49:11
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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 QE112C,YR109C,GD111C,WN110C
Energy difference between WT (input) and mutated protein (by FoldX) 25.0002 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                                        (00:00:59)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:25)
Show buried residues

Minimal score value
-3.221
Maximal score value
1.7701
Average score
-0.7301
Total score value
-87.6064

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 -2.1898
2 V C -1.4661
3 Q C -1.9752
4 L C 0.0000
5 V C -0.0136
6 E C 0.0000
7 S C -0.4507
8 G C -0.7887
9 G C 0.0128
10 G C 0.8739
11 L C 1.4107
12 V C -0.0640
13 Q C -1.3422
14 P C -1.4907
15 G C -1.4157
16 G C -0.9828
17 S C -1.2339
18 L C -0.9720
19 R C -2.1463
20 L C 0.0000
21 S C -0.5291
22 C C 0.0000
23 A C -0.2436
24 A C 0.0000
25 S C -0.2420
26 D C 0.0000
27 F C 1.5432
28 T C 0.2505
29 F C 0.0000
30 R C -2.0325
31 S C -0.8863
32 Y C -1.2160
33 E C -1.0741
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 -0.3125
40 A C -0.9954
41 P C -1.3128
42 G C -1.4330
43 K C -2.1226
44 G C -1.0118
45 L C 0.5126
46 E C -0.3411
47 W C 0.3643
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 -0.3562
61 A C -1.1390
62 D C -2.3443
63 S C -1.7150
64 V C 0.0000
65 K C -2.3847
66 G C -1.6175
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 -0.6488
81 L C 0.0000
82 Q C -1.2337
83 M C 0.0000
84 N C -1.3327
85 S C -1.2322
86 L C 0.0000
87 R C -2.4732
88 A C -1.8896
89 E C -2.3442
90 D C 0.0000
91 T C -0.4417
92 A C 0.0000
93 I C 1.0031
94 Y C 0.0000
95 Y C 0.1082
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1421
101 D C -3.2210
102 G C -2.0097
103 F C -1.1479
104 N C -2.3446
105 K C -3.0349
106 G C -1.7075
107 F C -1.0403
108 D C -1.7612
109 R C -2.2192 mutated: YR109C
110 N C -2.0474 mutated: WN110C
111 D C 0.0000 mutated: GD111C
112 E C -1.9539 mutated: QE112C
113 G C -0.4689
114 T C 0.4838
115 L C 1.7701
116 V C 0.0000
117 T C 0.3151
118 V C 0.0000
119 S C -0.7692
120 S C -1.0574
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Laboratory of Theory of Biopolymers 2018