Project name: 1REX [mutate: YN54A] [mutate: FI57A]

Chain sequence(s)	A: KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDNGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV
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)	3.94214 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                                                       (00:00:25)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:27)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:52)

• Minimal score value: -4.2917
• Maximal score value: 1.52
• Average score: -1.0679
• Total score value: -138.8276

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	-2.5139
2	V	A	-0.3208
3	F	A	0.0000
4	E	A	-2.1414
5	R	A	-1.8512
6	C	A	-1.5046
7	E	A	-1.8609
8	L	A	0.0000
9	A	A	0.0000
10	R	A	-2.2155
11	T	A	-1.6864
12	L	A	0.0000
13	K	A	-2.3819
14	R	A	-2.5646
15	L	A	-1.2815
16	G	A	-1.4515
17	M	A	0.0000
18	D	A	-2.1982
19	G	A	-1.7726
20	Y	A	-1.7467
21	R	A	-2.6583
22	G	A	-1.6576
23	I	A	0.0000
24	S	A	-1.2937
25	L	A	0.0000
26	A	A	-1.2076
27	N	A	-1.1579
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	-1.0259
34	W	A	-0.5177
35	E	A	-0.2313
36	S	A	-0.7205
37	G	A	-0.5961
38	Y	A	0.0000
39	N	A	-1.3409
40	T	A	0.0000
41	R	A	-2.5352
42	A	A	-1.3758
43	T	A	-1.0152
44	N	A	-0.8759
45	Y	A	-0.2546
46	N	A	-1.3124
47	A	A	-1.2585
48	G	A	-1.6767
49	D	A	-2.6782
50	R	A	-2.9030
51	S	A	0.0000
52	T	A	0.0000
53	D	A	-0.6744
54	N	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	-0.4797
61	S	A	0.0000
62	R	A	-0.6736
63	Y	A	1.1105
64	W	A	0.2165
65	C	A	0.0000
66	N	A	-1.1854
67	D	A	-1.6391
68	G	A	-1.7299
69	K	A	-2.3755
70	T	A	0.0000
71	P	A	-1.3547
72	G	A	-0.2819
73	A	A	0.0690
74	V	A	1.5200
75	N	A	0.1455
76	A	A	0.1830
77	C	A	-0.4476
78	H	A	-0.8060
79	L	A	-0.7487
80	S	A	-0.8537
81	C	A	0.0000
82	S	A	-0.7414
83	A	A	-1.0194
84	L	A	0.0000
85	L	A	-2.0087
86	Q	A	-3.1305
87	D	A	-3.5506
88	N	A	-2.8985
89	I	A	0.0000
90	A	A	-1.0978
91	D	A	-1.3457
92	A	A	0.0000
93	V	A	0.0000
94	A	A	-0.5774
95	C	A	0.0000
96	A	A	0.0000
97	K	A	-1.6479
98	R	A	-1.7755
99	V	A	0.0000
100	V	A	0.0000
101	R	A	-3.0435
102	D	A	-2.1849
103	P	A	-1.4663
104	Q	A	-1.6724
105	G	A	-2.1076
106	I	A	0.0000
107	R	A	-1.9483
108	A	A	-0.7502
109	W	A	0.0000
110	V	A	0.3397
111	A	A	-0.7089
112	W	A	-1.5939
113	R	A	-2.8386
114	N	A	-2.8052
115	R	A	-3.1064
116	C	A	0.0000
117	Q	A	-3.2108
118	N	A	-3.3671
119	R	A	-4.2917
120	D	A	-3.8972
121	V	A	-3.0655
122	R	A	-3.3793
123	Q	A	-2.7815
124	Y	A	0.0000
125	V	A	-1.4445
126	Q	A	-2.1298
127	G	A	-1.1570
128	C	A	0.0000
129	G	A	-0.4697
130	V	A	-0.1632