Project name: SH3_S101C

Chain sequence(s)	A: GSHMTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
Distance of aggregation	10 Å
Dynamic mode	No
Mutated residues	SA101C
Energy difference between WT (input) and mutated protein (by FoldX)	0.775537 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: -3.3855
• Maximal score value: 1.2498
• Average score: -0.9037
• Total score value: -54.2201

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	-0.3146
90	Y	A	-0.7413
91	D	A	-2.7741
92	Y	A	-1.9685
93	E	A	-2.6997
94	S	A	-2.0183
95	R	A	-2.7224
96	T	A	-2.1040
97	E	A	-2.3567
98	T	A	-1.1908
99	D	A	-1.2127
100	L	A	0.0000
101	C	A	-1.4137	mutated: SA101C
102	F	A	0.0000
103	K	A	-3.3855
104	K	A	-2.8646
105	G	A	-1.9621
106	E	A	0.0000
107	R	A	-2.0714
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	-0.3840
123	S	A	0.0000
124	L	A	-0.2796
125	T	A	-0.7803
126	T	A	-0.8238
127	G	A	-0.8169
128	Q	A	-1.3311
129	T	A	-0.4224
130	G	A	0.0000
131	Y	A	0.2855
132	I	A	0.0000
133	P	A	0.0000
134	S	A	-1.2857
135	N	A	-1.2485
136	Y	A	-0.2068
137	V	A	0.0000
138	A	A	-0.0212
139	P	A	-0.1505
140	S	A	-0.1759