Project name: obj1 [mutate: EQ89C, TD91C, IL93C, YS95C]

Status: done

Started: 2025-02-10 15:21:59
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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 IL93C,EQ89C,TD91C,YS95C
Energy difference between WT (input) and mutated protein (by FoldX) 6.95069 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                                        (00:00:42)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)
Show buried residues

Minimal score value
-3.331
Maximal score value
1.5898
Average score
-0.6602
Total score value
-79.2293

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 -2.0065
2 V C -0.9142
3 Q C -1.2418
4 L C 0.0000
5 V C 0.5407
6 E C 0.1822
7 S C -0.4144
8 G C -0.8279
9 G C -0.0433
10 G C 0.8103
11 L C 1.3554
12 V C -0.1110
13 Q C -1.3386
14 P C -1.4704
15 G C -1.3997
16 G C -0.9751
17 S C -1.2300
18 L C -0.9772
19 R C -2.1482
20 L C 0.0000
21 S C -0.5426
22 C C 0.0000
23 A C -0.2040
24 A C 0.0000
25 S C -0.2017
26 D C 0.0000
27 F C 1.5458
28 T C 0.2525
29 F C 0.0000
30 R C -2.0325
31 S C -0.8863
32 Y C -1.2160
33 E C -1.1434
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 -0.3841
40 A C -0.9862
41 P C -1.3152
42 G C -1.4207
43 K C -2.1021
44 G C -0.9876
45 L C 0.5000
46 E C -0.3127
47 W C 0.3572
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 -0.3559
61 A C -1.1374
62 D C -2.3443
63 S C -1.6448
64 V C 0.0000
65 K C -2.3847
66 G C -1.6174
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 -0.6697
81 L C 0.0000
82 Q C -1.2344
83 M C 0.0000
84 N C -1.3233
85 S C -1.2134
86 L C 0.0000
87 R C -2.2666
88 A C -1.6651
89 Q C -1.8161 mutated: EQ89C
90 D C 0.0000
91 D C -0.6079 mutated: TD91C
92 A C 0.0000
93 L C 0.8035 mutated: IL93C
94 Y C 0.0000
95 S C 0.0000 mutated: YS95C
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1855
101 D C -3.3310
102 G C -2.0845
103 F C -1.2288
104 N C -2.4263
105 K C -3.1814
106 G C -1.8996
107 F C -0.9628
108 D C -1.0872
109 Y C -0.1931
110 W C 0.5446
111 G C -0.1256
112 Q C -0.9373
113 G C -0.0118
114 T C 0.4748
115 L C 1.5898
116 V C 0.0000
117 T C 0.2171
118 V C 0.0000
119 S C -0.7463
120 S C -0.9954
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Laboratory of Theory of Biopolymers 2018