Project name: Lm big defensin [mutate: RA87A, EA94A]

Chain sequence(s)	A: MDKKNGFVLFFLVLLLSPHNIMAVNEEIKERHTRQVAIPPVFVGAVVSPYVFLALLALYGASVLIANRVQKASSDSHSCANNRGWCRSSCFSHEYVDWYYTAVCGGYFCCRPK
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	EA94A,RA87A
Energy difference between WT (input) and mutated protein (by FoldX)	5.49602 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:58)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:02:19)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:06)

• Minimal score value: -4.5454
• Maximal score value: 5.7636
• Average score: 0.1489
• Total score value: 16.8235

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	M	A	-0.5930
2	D	A	-2.9933
3	K	A	-3.2160
4	K	A	-2.8856
5	N	A	-1.8043
6	G	A	-0.1029
7	F	A	2.2641
8	V	A	2.6118
9	L	A	4.0087
10	F	A	5.3532
11	F	A	5.7636
12	L	A	5.3630
13	V	A	5.3397
14	L	A	4.8735
15	L	A	4.5465
16	L	A	3.4908
17	S	A	1.5333
18	P	A	0.6538
19	H	A	-0.6937
20	N	A	-0.5844
21	I	A	1.0671
22	M	A	0.5713
23	A	A	-0.2025
24	V	A	0.1405
25	N	A	-1.0412
26	E	A	-2.9136
27	E	A	-3.2765
28	I	A	-2.1547
29	K	A	-3.9228
30	E	A	-4.5454
31	R	A	-4.2471
32	H	A	-3.3374
33	T	A	-2.6701
34	R	A	-2.6173
35	Q	A	-1.5332
36	V	A	0.4800
37	A	A	0.0677
38	I	A	0.0000
39	P	A	0.3217
40	P	A	0.3373
41	V	A	0.0000
42	F	A	0.4794
43	V	A	1.0211
44	G	A	-0.4772
45	A	A	-0.6050
46	V	A	-0.6219
47	V	A	0.0000
48	S	A	0.0000
49	P	A	0.3240
50	Y	A	1.5479
51	V	A	0.0000
52	F	A	1.1324
53	L	A	2.2510
54	A	A	1.7650
55	L	A	0.0000
56	L	A	1.8496
57	A	A	1.5344
58	L	A	2.2620
59	Y	A	1.4969
60	G	A	1.2367
61	A	A	1.0479
62	S	A	0.4574
63	V	A	0.9855
64	L	A	0.0000
65	I	A	1.1999
66	A	A	0.4887
67	N	A	-0.1936
68	R	A	-1.3353
69	V	A	0.0000
70	Q	A	-1.7066
71	K	A	-1.8624
72	A	A	0.0000
73	S	A	-0.8277
74	S	A	-0.6017
75	D	A	-0.5127
76	S	A	-0.3543
77	H	A	-0.4176
78	S	A	-0.8426
79	C	A	0.0000
80	A	A	0.0000
81	N	A	-2.2901
82	N	A	-2.5630
83	R	A	-2.6632
84	G	A	0.0000
85	W	A	-0.2026
86	C	A	0.0000
87	A	A	0.4311	mutated: RA87A
88	S	A	-0.1021
89	S	A	0.5329
90	C	A	1.1115
91	F	A	1.6250
92	S	A	0.1277
93	H	A	-0.8651
94	A	A	-0.2681	mutated: EA94A
95	Y	A	0.4716
96	V	A	1.2716
97	D	A	1.2754
98	W	A	2.0556
99	Y	A	1.9099
100	Y	A	1.1917
101	T	A	1.2532
102	A	A	0.6951
103	V	A	0.0000
104	C	A	0.0000
105	G	A	0.1047
106	G	A	-0.1227
107	Y	A	0.3339
108	F	A	1.2360
109	C	A	0.0000
110	C	A	0.0000
111	R	A	-0.7714
112	P	A	-1.1877
113	K	A	-1.9412