Project name: obj1 [mutate: VN5C, VC12C, GS9C, LW11C, GV16C]

Status: done

Started: 2025-02-10 14:47:24
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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 VC12C,GS9C,LW11C,VN5C,GV16C
Energy difference between WT (input) and mutated protein (by FoldX) 8.72533 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                                                       (00:00:29)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:37)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:04)
Show buried residues

Minimal score value
-3.3333
Maximal score value
1.7763
Average score
-0.6942
Total score value
-83.3032

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 -2.0234
2 V C -0.9522
3 Q C -1.8401
4 L C 0.0000
5 N C -1.8306 mutated: VN5C
6 E C 0.0000
7 S C -0.8438
8 G C -0.6745
9 S C 0.1163 mutated: GS9C
10 G C 0.7543
11 W C 1.1065 mutated: LW11C
12 C C 0.0000 mutated: VC12C
13 Q C -1.2133
14 P C -1.2243
15 G C -0.9629
16 V C -0.0616 mutated: GV16C
17 S C -0.6931
18 L C -0.6634
19 R C -2.0399
20 L C 0.0000
21 S C -0.8558
22 C C 0.0000
23 A C -1.0385
24 A C 0.0000
25 S C -0.5435
26 D C 0.0000
27 F C 1.5423
28 T C 0.2494
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 -0.2978
40 A C -0.9857
41 P C -1.2943
42 G C -1.4348
43 K C -2.1350
44 G C -1.0592
45 L C 0.3944
46 E C -0.3909
47 W C 0.3405
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5829
53 G C -1.2446
54 S C -1.2285
55 G C -1.0815
56 G C -0.7342
57 S C -0.3020
58 T C 0.1991
59 Y C 0.6078
60 Y C -0.3559
61 A C -1.1386
62 D C -2.3443
63 S C -1.7150
64 V C 0.0000
65 K C -2.3847
66 G C -1.6179
67 R C 0.0000
68 F C 0.0000
69 T C -0.6719
70 I C 0.0000
71 S C -0.5621
72 R C -1.3626
73 D C -1.9805
74 N C -2.1901
75 S C -1.7905
76 K C -2.3172
77 N C -1.6491
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6475
81 L C 0.0000
82 Q C -1.1892
83 M C 0.0000
84 N C -1.0343
85 S C -0.9111
86 L C 0.0000
87 R C -2.3366
88 A C -1.8958
89 E C -2.3367
90 D C 0.0000
91 T C -0.4908
92 A C 0.0000
93 I C 1.0939
94 Y C 0.0000
95 Y C 0.3532
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 -1.1040
109 Y C -0.2190
110 W C 0.2376
111 G C -0.8385
112 Q C -1.4829
113 G C -0.2861
114 T C 0.3384
115 L C 1.7763
116 V C 0.0000
117 T C 0.1715
118 V C 0.0000
119 S C -0.8222
120 S C -1.0486
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Laboratory of Theory of Biopolymers 2018