Project name: obj1 [mutate: EA1C, LR4C, PY14C, LF20C, SQ21C, FN27C, TC28C, DM73C, SF85C, EH89C, RY98C, FV103C, FK107C, LC115C, TQ117C]

Status: done

Started: 2025-02-11 09:01:47
Settings
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 LF20C,SQ21C,FN27C,FK107C,LC115C,EH89C,TC28C,SF85C,RY98C,FV103C,TQ117C,EA1C,LR4C,DM73C,PY14C
Energy difference between WT (input) and mutated protein (by FoldX) 23.7887 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

Downloads Download all the data
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                                                       (00:00:25)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:35)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:09)
Show buried residues

Minimal score value
-3.9864
Maximal score value
1.3975
Average score
-0.5882
Total score value
-70.5817

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 A C -0.2425 mutated: EA1C
2 V C -0.5810
3 Q C -0.6791
4 R C 0.0000 mutated: LR4C
5 V C 1.0698
6 E C 0.2952
7 S C -0.3713
8 G C -0.7957
9 G C -0.2999
10 G C 0.4188
11 L C 1.1278
12 V C 0.1280
13 Q C -0.4542
14 Y C 0.5505 mutated: PY14C
15 G C 0.3855
16 G C 0.2629
17 S C -0.2091
18 L C -0.3446
19 R C -1.5797
20 F C 0.0000 mutated: LF20C
21 Q C -0.7455 mutated: SQ21C
22 C C 0.0000
23 A C -0.1063
24 A C 0.0000
25 S C -0.6241
26 D C 0.0000
27 N C -1.5528 mutated: FN27C
28 C C -1.0347 mutated: TC28C
29 F C 0.0000
30 R C -2.2600
31 S C -1.1713
32 Y C -1.1182
33 E C -1.2587
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 -0.4545
40 A C -1.0547
41 P C -1.2110
42 G C -1.4376
43 K C -2.1487
44 G C -1.0974
45 L C 0.2853
46 E C -0.4561
47 W C 0.2958
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 -1.0636
54 S C -1.0319
55 G C -0.8921
56 G C -0.7327
57 S C -0.3426
58 T C 0.1170
59 Y C 0.4609
60 Y C -0.4262
61 A C -1.1619
62 D C -2.3365
63 S C -1.5692
64 V C 0.0000
65 K C -2.3922
66 G C -1.3302
67 R C 0.0000
68 F C 0.0000
69 T C -0.6036
70 I C 0.0000
71 S C -0.3915
72 R C -0.8390
73 M C -0.7441 mutated: DM73C
74 N C -1.5126
75 S C -1.3742
76 K C -1.9122
77 N C -1.7359
78 T C 0.0000
79 L C 0.0000
80 Y C 0.0000
81 L C 0.0000
82 Q C -1.0019
83 M C 0.0000
84 N C 0.1975
85 F C 1.3975 mutated: SF85C
86 L C 0.0000
87 R C -0.9264
88 A C -1.1391
89 H C -1.5092 mutated: EH89C
90 D C 0.0000
91 T C -0.6128
92 A C 0.0000
93 I C 0.4415
94 Y C 0.0000
95 Y C 0.5679
96 C C 0.0000
97 A C 0.0000
98 Y C 0.0000 mutated: RY98C
99 L C 0.0000
100 R C -3.9864
101 D C -3.6540
102 G C -2.1700
103 V C -1.2985 mutated: FV103C
104 N C -2.5154
105 K C -3.5358
106 G C -2.6645
107 K C -2.7316 mutated: FK107C
108 D C -2.7386
109 Y C -0.7656
110 W C 0.1738
111 G C 0.1386
112 Q C -0.7482
113 G C -0.0041
114 T C 0.1917
115 C C 0.6840 mutated: LC115C
116 V C 0.0000
117 Q C -0.4706 mutated: TQ117C
118 V C 0.0000
119 S C -0.4410
120 S C -0.5943
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018