Project name: H81Y [mutate: HY81A]

Chain sequence(s)	A: MATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	HY81A
Energy difference between WT (input) and mutated protein (by FoldX)	-1.10031 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:04:10)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:05:12)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:49)

• Minimal score value: -3.8943
• Maximal score value: 1.7973
• Average score: -0.9158
• Total score value: -141.0304

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	0.2740
2	A	A	-1.1576
3	T	A	-0.8614
4	K	A	-0.6758
5	A	A	0.0000
6	V	A	1.1303
7	C	A	0.0000
8	V	A	0.8660
9	L	A	0.0000
10	K	A	-2.1739
11	G	A	-2.2700
12	D	A	-2.5706
13	G	A	-1.7628
14	P	A	-1.7058
15	V	A	0.0000
16	Q	A	-2.2696
17	G	A	0.0000
18	I	A	0.9725
19	I	A	0.0000
20	N	A	0.1433
21	F	A	0.0000
22	E	A	-2.0954
23	Q	A	0.0000
24	K	A	-2.9678
25	E	A	-3.0646
26	S	A	-2.0690
27	N	A	-2.2692
28	G	A	-2.0205
29	P	A	-1.8170
30	V	A	0.0000
31	K	A	-2.2553
32	V	A	0.0000
33	W	A	-0.5750
34	G	A	-0.1279
35	S	A	-0.9943
36	I	A	0.0000
37	K	A	-2.7285
38	G	A	-1.9142
39	L	A	0.0000
40	T	A	-2.2285
41	E	A	-3.1566
42	G	A	-1.3379
43	L	A	-0.1955
44	H	A	0.0000
45	G	A	0.0000
46	F	A	0.0000
47	H	A	0.0000
48	V	A	0.0000
49	H	A	0.0000
50	E	A	-0.1184
51	F	A	0.6819
52	G	A	-0.0915
53	D	A	-0.7625
54	N	A	-0.8257
55	T	A	-0.6874
56	A	A	-0.4601
57	G	A	-1.2359
58	C	A	-0.7981
59	T	A	-0.3987
60	S	A	-0.4245
61	A	A	0.0000
62	G	A	-0.1315
63	P	A	-0.3997
64	H	A	0.0000
65	F	A	0.0000
66	N	A	-0.8045
67	P	A	-0.6152
68	L	A	-0.5250
69	S	A	-1.0475
70	R	A	-2.6123
71	K	A	-3.0884
72	H	A	0.0000
73	G	A	0.0000
74	G	A	0.0000
75	P	A	-1.7078
76	K	A	-2.7307
77	D	A	-3.0655
78	E	A	-3.6002
79	E	A	-3.5292
80	R	A	0.0000
81	Y	A	-1.4331	mutated: HY81A
82	V	A	0.0000
83	G	A	0.0000
84	D	A	0.0000
85	L	A	0.0000
86	G	A	0.0000
87	N	A	-0.1383
88	V	A	0.0000
89	T	A	-0.7963
90	A	A	0.0000
91	D	A	-3.8399
92	K	A	-3.8943
93	D	A	-3.7038
94	G	A	0.0000
95	V	A	-2.8845
96	A	A	0.0000
97	D	A	-2.2170
98	V	A	0.0000
99	S	A	-1.0030
100	I	A	-1.1205
101	E	A	-2.1882
102	D	A	0.0000
103	S	A	-0.9799
104	V	A	-0.4292
105	I	A	0.0000
106	S	A	-0.9742
107	L	A	0.0000
108	S	A	-0.9988
109	G	A	-1.5021
110	D	A	-2.0308
111	H	A	-0.9583
112	C	A	-0.6166
113	I	A	0.0000
114	I	A	0.7765
115	G	A	0.2943
116	R	A	0.0615
117	T	A	0.0000
118	L	A	0.0000
119	V	A	0.0000
120	V	A	0.0000
121	H	A	0.0000
122	E	A	-1.8733
123	K	A	-1.8049
124	A	A	-0.6767
125	D	A	0.0000
126	D	A	-1.2031
127	L	A	-1.1495
128	G	A	-2.5313
129	K	A	-2.3025
130	G	A	-2.3477
131	G	A	-2.2395
132	N	A	-2.9421
133	E	A	-3.3356
134	E	A	-3.0621
135	S	A	0.0000
136	T	A	-3.2099
137	K	A	-3.1276
138	T	A	-1.7526
139	G	A	0.0000
140	N	A	-2.0297
141	A	A	0.0000
142	G	A	-1.3495
143	S	A	-1.2146
144	R	A	-1.2564
145	L	A	-1.4391
146	A	A	0.0000
147	C	A	0.0000
148	G	A	0.0000
149	V	A	0.9403
150	I	A	0.0000
151	G	A	1.1464
152	I	A	1.7973
153	A	A	0.1925
154	Q	A	-0.8257