Project name: SH3_H122S

Chain sequence(s)	A: GSHMTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
Distance of aggregation	10 Å
Dynamic mode	No
Mutated residues	HA122S
Energy difference between WT (input) and mutated protein (by FoldX)	0.858594 kcal/mol Changes in protein stability upon mutation are calculated using the FoldX forcefield. Computational prediction of protein stability is used with the intention of preventing the experimental characterization of proteins bearing mutations that significantly destabilize their structure. Mutations resulting in a predicted reduction in protein stability ≥ 1 kcal/mol are considered disruptive.

• Minimal score value: -3.4838
• Maximal score value: 1.259
• Average score: -0.8867
• Total score value: -53.1991

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
81	G	A	-0.4650
82	S	A	-0.7014
83	H	A	-0.8047
84	M	A	0.2426
85	T	A	0.0000
86	F	A	-0.1354
87	V	A	-0.6383
88	A	A	0.0000
89	L	A	-0.3125
90	Y	A	-0.7367
91	D	A	-2.8528
92	Y	A	-2.1055
93	E	A	-2.8815
94	S	A	0.0000
95	R	A	-2.7837
96	T	A	-2.1540
97	E	A	-2.3526
98	T	A	-1.2420
99	D	A	-1.3237
100	L	A	0.0000
101	S	A	-1.9037
102	F	A	0.0000
103	K	A	-3.4838
104	K	A	-2.8616
105	G	A	-1.9621
106	E	A	0.0000
107	R	A	-2.0352
108	L	A	0.0000
109	Q	A	-0.2814
110	I	A	0.4233
111	V	A	1.2590
112	N	A	-0.4153
113	N	A	-1.8149
114	T	A	-1.7332
115	E	A	-2.9366
116	G	A	-2.6085
117	D	A	-2.6844
118	W	A	-1.3431
119	W	A	-0.6795
120	L	A	0.4243
121	A	A	0.0000
122	S	A	-0.2185	mutated: HA122S
123	S	A	0.0000
124	L	A	-0.1529
125	T	A	-0.7077
126	T	A	-0.8326
127	G	A	-0.7686
128	Q	A	-1.3554
129	T	A	-0.4254
130	G	A	0.0000
131	Y	A	0.2447
132	I	A	0.0000
133	P	A	0.0000
134	S	A	-1.2860
135	N	A	-1.2485
136	Y	A	-0.2039
137	V	A	0.0000
138	A	A	-0.0212
139	P	A	-0.1633
140	S	A	-0.1759