Project name: SH3_S101I

Chain sequence(s)	A: GSHMTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
Distance of aggregation	10 Å
Dynamic mode	No
Mutated residues	SA101I
Energy difference between WT (input) and mutated protein (by FoldX)	0.835403 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: -3.0977
• Maximal score value: 1.2498
• Average score: -0.8085
• Total score value: -48.5127

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	-0.4510
82	S	A	-0.6826
83	H	A	-0.7912
84	M	A	0.2668
85	T	A	0.0000
86	F	A	-0.1044
87	V	A	-0.6223
88	A	A	0.0000
89	L	A	-0.2578
90	Y	A	-0.6055
91	D	A	-2.3528
92	Y	A	-1.5719
93	E	A	-2.2997
94	S	A	0.0000
95	R	A	-2.5905
96	T	A	-2.0027
97	E	A	-2.3526
98	T	A	-1.0986
99	D	A	-1.0111
100	L	A	0.0000
101	I	A	-0.5354	mutated: SA101I
102	F	A	0.0000
103	K	A	-3.0977
104	K	A	-2.7626
105	G	A	-1.9237
106	E	A	0.0000
107	R	A	-2.0760
108	L	A	0.0000
109	Q	A	-0.2491
110	I	A	0.4372
111	V	A	1.2498
112	N	A	-0.4200
113	N	A	-1.8142
114	T	A	-1.7328
115	E	A	-2.9363
116	G	A	-2.6085
117	D	A	-2.6844
118	W	A	-1.3424
119	W	A	-0.6978
120	L	A	0.4047
121	A	A	0.0000
122	H	A	-0.3867
123	S	A	0.0000
124	L	A	-0.2877
125	T	A	-0.7958
126	T	A	-0.7482
127	G	A	-0.8238
128	Q	A	-1.2032
129	T	A	-0.3045
130	G	A	0.0000
131	Y	A	0.4006
132	I	A	0.0000
133	P	A	0.0000
134	S	A	-1.2857
135	N	A	-1.2485
136	Y	A	-0.1645
137	V	A	0.0000
138	A	A	-0.0212
139	P	A	-0.1505
140	S	A	-0.1759