Project name: 1REX [mutate: IT56A] [mutate: FI57A] [mutate: FI57A]

Chain sequence(s)	A: KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDYGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	FI57A
Energy difference between WT (input) and mutated protein (by FoldX)	3.93611 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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                                                       (00:01:09)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:10)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:34)
[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                                                       (00:01:09)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:11)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)
[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                                                       (00:01:11)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:12)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)

• Minimal score value: -4.2926
• Maximal score value: 1.5152
• Average score: -1.0581
• Total score value: -137.5507

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
1	K	A	-2.4314
2	V	A	-0.2780
3	F	A	0.0000
4	E	A	-2.1320
5	R	A	-1.8496
6	C	A	-1.5156
7	E	A	-1.8770
8	L	A	0.0000
9	A	A	0.0000
10	R	A	-2.2489
11	T	A	-1.7072
12	L	A	0.0000
13	K	A	-2.4047
14	R	A	-2.5760
15	L	A	-1.2826
16	G	A	-1.4418
17	M	A	0.0000
18	D	A	-2.1820
19	G	A	-1.7600
20	Y	A	-1.7307
21	R	A	-2.6511
22	G	A	-1.6521
23	I	A	0.0000
24	S	A	-1.2864
25	L	A	0.0000
26	A	A	-1.2053
27	N	A	-1.1539
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	-1.0262
34	W	A	-0.5198
35	E	A	-0.2347
36	S	A	-0.7228
37	G	A	-0.5976
38	Y	A	0.0000
39	N	A	-1.3195
40	T	A	0.0000
41	R	A	-2.5242
42	A	A	-1.3710
43	T	A	-1.0170
44	N	A	-0.8740
45	Y	A	-0.2528
46	N	A	-1.3086
47	A	A	-1.2590
48	G	A	-1.6816
49	D	A	-2.6908
50	R	A	-2.8839
51	S	A	0.0000
52	T	A	0.0000
53	D	A	-0.6766
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	-0.4689
61	S	A	0.0000
62	R	A	-0.6430
63	Y	A	1.0954
64	W	A	0.2327
65	C	A	0.0000
66	N	A	-1.0974
67	D	A	-1.4585
68	G	A	-1.5939
69	K	A	-2.1918
70	T	A	0.0000
71	P	A	-1.3235
72	G	A	-0.2674
73	A	A	0.1073
74	V	A	1.5152
75	N	A	0.1597
76	A	A	0.1923
77	C	A	-0.4312
78	H	A	-0.8061
79	L	A	-0.7312
80	S	A	-0.8197
81	C	A	0.0000
82	S	A	-0.7240
83	A	A	-1.0283
84	L	A	0.0000
85	L	A	-2.0254
86	Q	A	-3.1297
87	D	A	-3.5283
88	N	A	-2.8904
89	I	A	0.0000
90	A	A	-1.0973
91	D	A	-1.3479
92	A	A	0.0000
93	V	A	0.0000
94	A	A	-0.5534
95	C	A	0.0000
96	A	A	0.0000
97	K	A	-1.6039
98	R	A	-1.7024
99	V	A	0.0000
100	V	A	0.0000
101	R	A	-3.0344
102	D	A	-2.2038
103	P	A	-1.4625
104	Q	A	-1.6202
105	G	A	-2.0652
106	I	A	0.0000
107	R	A	-1.8621
108	A	A	-0.7082
109	W	A	0.0000
110	V	A	0.3499
111	A	A	-0.7067
112	W	A	-1.5876
113	R	A	-2.8498
114	N	A	-2.8100
115	R	A	-3.1088
116	C	A	0.0000
117	Q	A	-3.2049
118	N	A	-3.3693
119	R	A	-4.2926
120	D	A	-3.8956
121	V	A	-3.0635
122	R	A	-3.3789
123	Q	A	-2.7812
124	Y	A	0.0000
125	V	A	-1.4483
126	Q	A	-2.1313
127	G	A	-1.1589
128	C	A	0.0000
129	G	A	-0.4819
130	V	A	-0.1875