Project name: HA4 [mutate: LQ22C]

Chain sequence(s)	C: GSSVSSVPTKLEVVAATPTSLLISWDAPMSSSSVYYYRITYGETGGNSPVQEFTVPYSSSTATISGLSPGVDYTITVYAWGEDSAGYMFMYSPISINYRTC
Selected Chain(s)	C
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	LQ22C
Energy difference between WT (input) and mutated protein (by FoldX)	0.869044 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 C 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                                                       (00:00:17)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:24)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:38)

• Minimal score value: -2.2903
• Maximal score value: 1.7275
• Average score: -0.2395
• Total score value: -24.1907

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	G	C	-0.6148
2	S	C	-0.1764
3	S	C	0.4151
4	V	C	1.6223
5	S	C	0.5943
6	S	C	0.0209
7	V	C	0.0000
8	P	C	0.0000
9	T	C	-0.8722
10	K	C	-2.1353
11	L	C	-1.3450
12	E	C	-1.6366
13	V	C	0.0000
14	V	C	1.0304
15	A	C	0.5171
16	A	C	0.1363
17	T	C	-0.2869
18	P	C	-0.4027
19	T	C	-0.3589
20	S	C	-0.4108
21	L	C	0.0000
22	Q	C	-0.4003	mutated: LQ22C
23	I	C	0.0000
24	S	C	-0.7630
25	W	C	0.0000
26	D	C	-1.1041
27	A	C	-0.0898
28	P	C	0.2107
29	M	C	0.8019
30	S	C	0.1743
31	S	C	-0.0177
32	S	C	0.0114
33	S	C	0.2834
34	V	C	1.1665
35	Y	C	1.7275
36	Y	C	1.3699
37	Y	C	0.0000
38	R	C	-0.3762
39	I	C	0.0000
40	T	C	0.0000
41	Y	C	-0.6070
42	G	C	-1.2837
43	E	C	-2.2903
44	T	C	-1.6652
45	G	C	-1.5177
46	G	C	-1.8022
47	N	C	-1.8047
48	S	C	-1.1814
49	P	C	-0.6268
50	V	C	-0.1207
51	Q	C	-1.4252
52	E	C	-1.8688
53	F	C	-0.6427
54	T	C	-0.0608
55	V	C	0.5775
56	P	C	0.8158
57	Y	C	1.6892
58	S	C	0.5989
59	S	C	0.2065
60	S	C	-0.0438
61	T	C	-0.3132
62	A	C	0.0000
63	T	C	-0.2091
64	I	C	0.0000
65	S	C	-0.6103
66	G	C	-0.6763
67	L	C	0.0000
68	S	C	-0.8537
69	P	C	-0.7527
70	G	C	-0.8628
71	V	C	-1.0163
72	D	C	-2.0994
73	Y	C	0.0000
74	T	C	-1.0115
75	I	C	0.0000
76	T	C	-0.1270
77	V	C	0.0000
78	Y	C	0.2180
79	A	C	0.0000
80	W	C	1.0923
81	G	C	0.0000
82	E	C	-0.0801
83	D	C	-0.7874
84	S	C	-0.6424
85	A	C	-0.2167
86	G	C	-0.1783
87	Y	C	0.9228
88	M	C	1.1031
89	F	C	1.2991
90	M	C	1.1384
91	Y	C	0.0000
92	S	C	0.4510
93	P	C	0.0247
94	I	C	-0.0425
95	S	C	-0.4216
96	I	C	-0.5181
97	N	C	-1.5590
98	Y	C	-1.3711
99	R	C	-2.2164
100	T	C	0.0000
101	C	C	0.0876