Project name: obj1 [mutate: SA85C, LH86C, AM88C, YF80C]

Status: done

Started: 2025-02-11 07:37:55
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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 AM88C,YF80C,SA85C,LH86C
Energy difference between WT (input) and mutated protein (by FoldX) 5.07755 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                                        (00:00:53)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)
Show buried residues

Minimal score value
-3.3333
Maximal score value
1.7634
Average score
-0.6145
Total score value
-73.7389

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 -2.0063
2 V C -0.9165
3 Q C -1.2436
4 L C 0.0000
5 V C 0.5640
6 E C 0.2402
7 S C -0.3968
8 G C -0.7767
9 G C 0.0408
10 G C 0.9020
11 L C 1.4211
12 V C 0.0262
13 Q C -1.2172
14 P C -1.2840
15 G C -1.2494
16 G C -0.9160
17 S C -1.1647
18 L C -0.8874
19 R C -2.0901
20 L C 0.0000
21 S C -0.4862
22 C C 0.0000
23 A C -0.1824
24 A C 0.0000
25 S C -0.2007
26 D C 0.0000
27 F C 1.5458
28 T C 0.2525
29 F C 0.0000
30 R C -1.9945
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 -0.2966
40 A C -0.9851
41 P C -1.2937
42 G C -1.4348
43 K C -2.1350
44 G C -1.0592
45 L C 0.3948
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 -0.5842
53 G C -1.2168
54 S C -1.1896
55 G C -1.0423
56 G C -0.7355
57 S C -0.3032
58 T C 0.1978
59 Y C 0.6077
60 Y C -0.3557
61 A C -1.1382
62 D C -2.3439
63 S C -1.7141
64 V C 0.0000
65 K C -2.3844
66 G C -1.5975
67 R C 0.0000
68 F C 0.0000
69 T C -0.6654
70 I C 0.0000
71 S C -0.4690
72 R C -1.1932
73 D C -1.6806
74 N C -2.0565
75 S C -1.7020
76 K C -2.2279
77 N C -1.5724
78 T C 0.0000
79 L C 0.0000
80 F C -0.4969 mutated: YF80C
81 L C 0.0000
82 Q C -1.2135
83 M C 0.0000
84 N C -1.2553
85 A C -1.0305 mutated: SA85C
86 H C 0.0000 mutated: LH86C
87 R C -2.0737
88 M C -1.1704 mutated: AM88C
89 E C -1.9978
90 D C 0.0000
91 T C -0.2159
92 A C 0.0000
93 I C 1.0770
94 Y C 0.0000
95 Y C 0.6448
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 -1.0994
109 Y C -0.2104
110 W C 0.5562
111 G C -0.0696
112 Q C -0.8806
113 G C 0.1091
114 T C 0.5842
115 L C 1.7634
116 V C 0.0000
117 T C 0.4571
118 V C 0.0000
119 S C -0.5618
120 S C -0.8119
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Laboratory of Theory of Biopolymers 2018