Project name: obj1 [mutate: LD11C, PC14C, LI18C, AL24C]

Status: done

Started: 2025-02-10 14:36:55
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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 LD11C,LI18C,AL24C,PC14C
Energy difference between WT (input) and mutated protein (by FoldX) 2.44724 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                                        (00:00:35)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)
Show buried residues

Minimal score value
-3.3336
Maximal score value
1.541
Average score
-0.7069
Total score value
-84.8317

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 -2.0277
2 V C -0.9615
3 Q C -1.1353
4 L C 0.0000
5 V C 1.1252
6 E C 0.4836
7 S C -0.2935
8 G C -0.8235
9 G C -0.7012
10 G C -0.6933
11 D C -1.8277 mutated: LD11C
12 V C -1.4705
13 Q C -1.6914
14 C C -1.0127 mutated: PC14C
15 G C -1.0051
16 G C -1.0213
17 S C -1.0625
18 I C -1.2745 mutated: LI18C
19 R C -2.1145
20 L C 0.0000
21 S C -0.4603
22 C C 0.0000
23 A C -0.0022
24 L C 0.0000 mutated: AL24C
25 S C -0.1323
26 D C 0.0000
27 F C 1.5410
28 T C 0.2486
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 -0.2922
40 A C -0.9806
41 P C -1.2895
42 G C -1.4362
43 K C -2.1383
44 G C -1.0662
45 L C 0.3837
46 E C -0.3980
47 W C 0.3372
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 -1.1386
62 D C -2.3443
63 S C -1.7150
64 V C 0.0000
65 K C -2.3847
66 G C -1.6175
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 -1.6479
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6709
81 L C 0.0000
82 Q C -1.2102
83 M C 0.0000
84 N C -1.2100
85 S C -1.0272
86 L C 0.0000
87 R C -2.1847
88 A C -1.7108
89 E C -2.3439
90 D C 0.0000
91 T C -0.8328
92 A C 0.0000
93 I C 1.1003
94 Y C 0.0000
95 Y C 0.7226
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1921
101 D C -3.3336
102 G C -2.0866
103 F C -1.2310
104 N C -2.4286
105 K C -3.1851
106 G C -1.9085
107 F C -0.9896
108 D C -1.1107
109 Y C -0.2293
110 W C 0.6154
111 G C 0.1028
112 Q C -0.7322
113 G C 0.2148
114 T C 0.6581
115 L C 1.2852
116 V C 0.0000
117 T C -0.8390
118 V C 0.0000
119 S C -1.2608
120 S C -0.8934
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Laboratory of Theory of Biopolymers 2018