Project name: 1REX [mutate: FI57A, TN70A]

Status: done

Started: 2024-11-21 07:19:55
Settings
Chain sequence(s) A: KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDYGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues FI57A,TN70A
Energy difference between WT (input) and mutated protein (by FoldX) 7.25976 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 A 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                                        (00:00:32)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:56)
Show buried residues

Minimal score value
-4.2933
Maximal score value
1.52
Average score
-1.0589
Total score value
-137.6628

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 K A -2.4735
2 V A -0.2995
3 F A 0.0000
4 E A -2.1353
5 R A -1.8508
6 C A -1.5052
7 E A -1.8595
8 L A 0.0000
9 A A 0.0000
10 R A -2.2254
11 T A -1.6908
12 L A 0.0000
13 K A -2.3935
14 R A -2.5707
15 L A -1.2856
16 G A -1.4544
17 M A 0.0000
18 D A -2.2105
19 G A -1.7756
20 Y A -1.7429
21 R A -2.6559
22 G A -1.6572
23 I A 0.0000
24 S A -1.2968
25 L A 0.0000
26 A A -1.2095
27 N A -1.1581
28 W A 0.0000
29 M A 0.0000
30 C A 0.0000
31 L A 0.0000
32 A A 0.0000
33 K A -1.0265
34 W A -0.5185
35 E A -0.2325
36 S A -0.7206
37 G A -0.5965
38 Y A 0.0000
39 N A -1.3310
40 T A 0.0000
41 R A -2.5327
42 A A -1.3737
43 T A -1.0140
44 N A -0.8721
45 Y A -0.2513
46 N A -1.3075
47 A A -1.2577
48 G A -1.6784
49 D A -2.6845
50 R A -2.8765
51 S A 0.0000
52 T A 0.0000
53 D A -0.6714
54 Y A 0.0000
55 G A 0.0000
56 I A 0.0000
57 I A 0.0000 mutated: FI57A
58 Q A 0.0000
59 I A 0.0000
60 N A -0.4631
61 S A 0.0000
62 R A -0.6336
63 Y A 1.1063
64 W A 0.2361
65 C A 0.0000
66 N A -1.0729
67 D A -1.4467
68 G A -1.5763
69 K A -2.1590
70 N A 0.0000 mutated: TN70A
71 P A -1.3197
72 G A -0.2656
73 A A 0.1156
74 V A 1.5200
75 N A 0.1647
76 A A 0.1912
77 C A -0.4348
78 H A -0.8034
79 L A -0.7282
80 S A -0.8141
81 C A 0.0000
82 S A -0.7213
83 A A -1.0249
84 L A 0.0000
85 L A -2.0273
86 Q A -3.1352
87 D A -3.5417
88 N A -2.8960
89 I A 0.0000
90 A A -1.0979
91 D A -1.3483
92 A A 0.0000
93 V A 0.0000
94 A A -0.5634
95 C A 0.0000
96 A A 0.0000
97 K A -1.6227
98 R A -1.7311
99 V A 0.0000
100 V A 0.0000
101 R A -3.0436
102 D A -2.2090
103 P A -1.4682
104 Q A -1.6381
105 G A -2.0808
106 I A 0.0000
107 R A -1.8886
108 A A -0.7225
109 W A 0.0000
110 V A 0.3432
111 A A -0.7116
112 W A -1.5953
113 R A -2.8574
114 N A -2.8156
115 R A -3.1158
116 C A 0.0000
117 Q A -3.2078
118 N A -3.3692
119 R A -4.2933
120 D A -3.8961
121 V A -3.0641
122 R A -3.3790
123 Q A -2.7812
124 Y A 0.0000
125 V A -1.4454
126 Q A -2.1301
127 G A -1.1576
128 C A 0.0000
129 G A -0.4735
130 V A -0.1728
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Laboratory of Theory of Biopolymers 2018