Project name: REST_test

Chain sequence(s)	A: MGSTWGSPGWVRLALCLTGLVLSLYALHVKAARARDRDYRALCDVGTAISCSRVFSSRWGRGFGLVEHVLGQDSILNQSNSIFGCIFYTLQLLLGCLRTRWASVLMLLSSLVSLAGSVYLAWILFFVLYDFCIVCITTYAINVSLMWLSFRKVQEPQGKAKRH
Selected Chain(s)	A
Distance of aggregation	5 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	FP83A
Energy difference between WT (input) and mutated protein (by FoldX)	0.459191 kcal/mol

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                                                       (00:01:57)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:02:08)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:09)

• Minimal score value: -2.5111
• Maximal score value: 2.295
• Average score: 0.0716
• Total score value: 11.6685

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	0.9691
2	G	A	-0.3146
3	S	A	-0.3099
4	T	A	0.1068
5	W	A	1.1369
6	G	A	-0.1587
7	S	A	-0.2832
8	P	A	-0.1024
9	G	A	0.0378
10	W	A	1.4390
11	V	A	1.7856
12	R	A	0.0000
13	L	A	0.4950
14	A	A	0.1453
15	L	A	0.2259
16	C	A	0.0000
17	L	A	0.7711
18	T	A	0.0938
19	G	A	0.0000
20	L	A	0.7124
21	V	A	1.8716
22	L	A	0.5739
23	S	A	0.0000
24	L	A	0.7902
25	Y	A	0.2990
26	A	A	0.0000
27	L	A	0.3084
28	H	A	-0.8777
29	V	A	0.0000
30	K	A	-0.2614
31	A	A	-0.0271
32	A	A	-0.0740
33	R	A	-0.6828
34	A	A	-0.3642
35	R	A	-2.1597
36	D	A	-2.5111
37	R	A	-2.4896
38	D	A	-2.0695
39	Y	A	-0.3710
40	R	A	-1.7926
41	A	A	0.0000
42	L	A	1.5477
43	C	A	0.0000
44	D	A	0.0000
45	V	A	1.7299
46	G	A	0.1089
47	T	A	-0.1036
48	A	A	0.1137
49	I	A	0.5474
50	S	A	0.0429
51	C	A	0.0000
52	S	A	0.0000
53	R	A	-1.0297
54	V	A	0.0211
55	F	A	0.1910
56	S	A	-0.1814
57	S	A	-0.3970
58	R	A	-1.7962
59	W	A	-0.0003
60	G	A	-0.2949
61	R	A	-1.8558
62	G	A	0.0000
63	F	A	0.4952
64	G	A	0.3241
65	L	A	1.3629
66	V	A	0.3850
67	E	A	-0.5267
68	H	A	-0.7124
69	V	A	1.8612
70	L	A	1.7664
71	G	A	-0.1490
72	Q	A	-1.5754
73	D	A	-2.0117
74	S	A	0.0041
75	I	A	2.2826
76	L	A	1.9078
77	N	A	0.0000
78	Q	A	-0.7541
79	S	A	-0.4710
80	N	A	-0.1912
81	S	A	0.0193
82	I	A	0.4357
83	P	A	-0.0209	mutated: FP83A
84	G	A	-0.0716
85	C	A	0.4377
86	I	A	2.0697
87	F	A	0.5918
88	Y	A	0.0000
89	T	A	0.0395
90	L	A	0.5436
91	Q	A	0.0000
92	L	A	0.5274
93	L	A	1.5936
94	L	A	0.0000
95	G	A	0.0019
96	C	A	0.2179
97	L	A	0.0387
98	R	A	-1.8121
99	T	A	-0.6768
100	R	A	-1.6299
101	W	A	0.8494
102	A	A	0.0000
103	S	A	0.0000
104	V	A	0.4531
105	L	A	0.6709
106	M	A	0.0000
107	L	A	0.3901
108	L	A	1.3184
109	S	A	0.1997
110	S	A	0.0000
111	L	A	1.0523
112	V	A	1.9000
113	S	A	0.3366
114	L	A	0.2631
115	A	A	0.0913
116	G	A	-0.0651
117	S	A	0.0000
118	V	A	1.8330
119	Y	A	0.6941
120	L	A	0.2856
121	A	A	0.2629
122	W	A	1.1885
123	I	A	0.0000
124	L	A	0.0000
125	F	A	1.8047
126	F	A	2.2950
127	V	A	1.0281
128	L	A	0.5416
129	Y	A	1.4843
130	D	A	0.0000
131	F	A	1.8252
132	C	A	0.0000
133	I	A	0.7479
134	V	A	0.0000
135	C	A	0.0000
136	I	A	0.5822
137	T	A	0.0683
138	T	A	0.0104
139	Y	A	0.1600
140	A	A	0.0857
141	I	A	0.0000
142	N	A	0.0000
143	V	A	0.9734
144	S	A	0.0915
145	L	A	0.0000
146	M	A	0.0000
147	W	A	1.2289
148	L	A	0.4465
149	S	A	0.0000
150	F	A	0.7638
151	R	A	-1.7172
152	K	A	-0.5774
153	V	A	0.5032
154	Q	A	-1.3393
155	E	A	-1.8326
156	P	A	-0.7476
157	Q	A	-1.3259
158	G	A	-0.9755
159	K	A	-1.7710
160	A	A	-0.5507
161	K	A	-2.0299
162	R	A	-2.3465
163	H	A	-1.3418