Project name: obj1 [mutate: EI1C, QM3C, VD5C, GM8C]

Status: done

Started: 2025-02-10 14:24:57
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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 QM3C,EI1C,GM8C,VD5C
Energy difference between WT (input) and mutated protein (by FoldX) 4.76438 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                                        (00:00:43)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)
Show buried residues

Minimal score value
-3.3327
Maximal score value
2.2591
Average score
-0.5622
Total score value
-67.4657

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 I C 2.2591 mutated: EI1C
2 V C 1.8802
3 M C 0.8897 mutated: QM3C
4 L C 0.0000
5 D C -1.8677 mutated: VD5C
6 E C 0.0000
7 S C -0.3770
8 M C 0.4681 mutated: GM8C
9 G C 0.6959
10 G C 1.1558
11 L C 1.4403
12 V C -0.0395
13 Q C -1.3375
14 P C -1.4883
15 G C -1.4125
16 G C -0.9789
17 S C -1.0837
18 L C -0.4299
19 R C -1.1698
20 L C 0.0000
21 S C -0.4906
22 C C 0.0000
23 A C -0.8863
24 A C 0.0000
25 S C 0.5410
26 D C 0.0000
27 F C 1.5417
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 -0.2966
40 A C -0.9843
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 -0.5828
53 G C -1.2446
54 S C -1.2284
55 G C -1.0812
56 G C -0.7341
57 S C -0.3019
58 T C 0.1993
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 -1.6165
67 R C 0.0000
68 F C 0.0000
69 T C -0.5854
70 I C 0.0000
71 S C -0.5594
72 R C -1.3609
73 D C -1.9810
74 N C -2.1900
75 S C -1.7905
76 K C -2.3174
77 N C -1.6510
78 T C 0.0000
79 L C 0.0000
80 Y C -0.3760
81 L C 0.0000
82 Q C -0.9306
83 M C 0.0000
84 N C -1.2279
85 S C -1.2299
86 L C 0.0000
87 R C -2.4714
88 A C -1.8894
89 E C -2.3444
90 D C 0.0000
91 T C -0.4217
92 A C 0.0000
93 I C 1.0773
94 Y C 0.0000
95 Y C 0.2868
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1741
101 D C -3.3327
102 G C -2.0866
103 F C -1.2310
104 N C -2.4286
105 K C -3.1843
106 G C -1.8967
107 F C -0.9572
108 D C -0.6667
109 Y C 0.8144
110 W C 0.5669
111 G C -0.5473
112 Q C -1.3624
113 G C -0.3983
114 T C 0.4429
115 L C 1.9374
116 V C 0.0000
117 T C 0.3373
118 V C 0.0000
119 S C -0.7749
120 S C -1.0602
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Laboratory of Theory of Biopolymers 2018