Project name: obj1 [mutate: EH6C, GF9C, LY45C, YL95C]

Status: done

Started: 2025-02-10 13:15:33
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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 LY45C,GF9C,EH6C,YL95C
Energy difference between WT (input) and mutated protein (by FoldX) 33.3667 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                                        (00:01:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)
Show buried residues

Minimal score value
-3.3569
Maximal score value
1.8567
Average score
-0.6289
Total score value
-75.4684

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 -2.0239
2 V C -0.9691
3 Q C -1.1509
4 L C 0.0000
5 V C 1.1760
6 H C 0.0000 mutated: EH6C
7 S C 0.1159
8 G C -0.1395
9 F C 1.2473 mutated: GF9C
10 G C 1.4914
11 L C 1.6687
12 V C 0.1459
13 Q C -1.3374
14 P C -1.4889
15 G C -1.4134
16 G C -0.9785
17 S C -1.2309
18 L C -0.6651
19 R C -1.8845
20 L C 0.0000
21 S C -0.2102
22 C C 0.0000
23 A C 0.0473
24 A C 0.0000
25 S C -0.1283
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 -1.1610
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 -0.4246
40 A C -1.0395
41 P C -1.2956
42 G C -1.4490
43 K C -2.1617
44 G C -1.1091
45 Y C 0.2667 mutated: LY45C
46 E C -0.4626
47 W C 0.2390
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 -0.3651
61 A C -1.1509
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 -0.6729
70 I C 0.0000
71 S C -0.5637
72 R C -1.3636
73 D C -1.9811
74 N C -2.1901
75 S C -1.7905
76 K C -2.3157
77 N C -1.6466
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6447
81 L C 0.0000
82 Q C -1.2345
83 M C 0.0000
84 N C -1.3327
85 S C -1.2322
86 L C 0.0000
87 R C -2.4724
88 A C -1.8898
89 E C -2.3446
90 D C 0.0000
91 T C -0.4712
92 A C 0.0000
93 I C 1.0861
94 Y C 0.0000
95 L C 0.0000 mutated: YL95C
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.2433
101 D C -3.3569
102 G C -2.1033
103 F C -1.2490
104 N C -2.4466
105 K C -3.2163
106 G C -1.9781
107 F C -1.1555
108 D C -1.2058
109 Y C -0.3220
110 W C 0.4498
111 G C 0.0371
112 Q C -0.7545
113 G C 0.2481
114 T C 0.0000
115 L C 1.8567
116 V C 0.0000
117 T C 0.4819
118 V C 0.0000
119 S C -0.7754
120 S C -1.0605
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Laboratory of Theory of Biopolymers 2018