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	TH99A
Energy difference between WT (input) and mutated protein (by FoldX)	0.954473 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                                                       (00:01:24)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:28)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)

• Minimal score value: -2.5111
• Maximal score value: 2.2883
• Average score: 0.0666
• Total score value: 10.8554

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	-0.3047
4	T	A	0.1357
5	W	A	1.1416
6	G	A	-0.1587
7	S	A	-0.2832
8	P	A	-0.1020
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	0.3008
28	H	A	-0.8791
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	0.1091
47	T	A	-0.1036
48	A	A	0.1141
49	I	A	0.5533
50	S	A	0.0433
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	0.5001
64	G	A	0.3200
65	L	A	1.3333
66	V	A	0.3682
67	E	A	-0.5322
68	H	A	-0.7131
69	V	A	1.8413
70	L	A	1.6554
71	G	A	-0.1694
72	Q	A	-1.5758
73	D	A	-2.0117
74	S	A	0.0041
75	I	A	2.1594
76	L	A	1.2191
77	N	A	0.0000
78	Q	A	-0.6130
79	S	A	-0.4448
80	N	A	-0.1884
81	S	A	0.0234
82	I	A	0.5433
83	F	A	0.4682
84	G	A	0.0164
85	C	A	0.4387
86	I	A	2.0699
87	F	A	0.5918
88	Y	A	0.0000
89	T	A	0.0390
90	L	A	0.5407
91	Q	A	0.0000
92	L	A	0.5278
93	L	A	1.5936
94	L	A	0.0000
95	G	A	0.0053
96	C	A	0.2177
97	L	A	0.0347
98	R	A	-1.9347
99	H	A	-1.3575	mutated: TH99A
100	R	A	-1.7719
101	W	A	0.7375
102	A	A	0.0000
103	S	A	0.0000
104	V	A	0.4529
105	L	A	0.6409
106	M	A	0.0000
107	L	A	0.4082
108	L	A	1.3217
109	S	A	0.1997
110	S	A	0.0000
111	L	A	1.1804
112	V	A	1.9233
113	S	A	0.3366
114	L	A	0.2631
115	A	A	0.0919
116	G	A	-0.0617
117	S	A	0.0000
118	V	A	1.8314
119	Y	A	0.6857
120	L	A	0.2852
121	A	A	0.2631
122	W	A	1.1885
123	I	A	0.0000
124	L	A	0.0000
125	F	A	1.7774
126	F	A	2.2883
127	V	A	1.0180
128	L	A	0.5398
129	Y	A	1.4815
130	D	A	0.0000
131	F	A	1.8630
132	C	A	0.0000
133	I	A	0.7716
134	V	A	0.0000
135	C	A	0.0000
136	I	A	0.5731
137	T	A	0.0667
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	1.2454
151	R	A	-1.6324
152	K	A	-0.5849
153	V	A	0.5058
154	Q	A	-1.3828
155	E	A	-2.0797
156	P	A	-0.7915
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