Project name: SH3_S101K

Chain sequence(s)	A: GSHMTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
Distance of aggregation	10 Å
Dynamic mode	No
Mutated residues	SA101K
Energy difference between WT (input) and mutated protein (by FoldX)	0.193027 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: -3.6807
• Maximal score value: 1.2498
• Average score: -1.0222
• Total score value: -61.3323

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	-0.6077
88	A	A	0.0000
89	L	A	-0.2923
90	Y	A	-0.7057
91	D	A	-3.0804
92	Y	A	-2.6058
93	E	A	-3.5248
94	S	A	-2.7623
95	R	A	-3.0343
96	T	A	-2.3449
97	E	A	-2.3568
98	T	A	-1.4180
99	D	A	-1.7135
100	L	A	0.0000
101	K	A	-3.4990	mutated: SA101K
102	F	A	0.0000
103	K	A	-3.6807
104	K	A	-2.7971
105	G	A	-1.9269
106	E	A	0.0000
107	R	A	-2.0565
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	-0.7649
126	T	A	-1.0366
127	G	A	-0.8169
128	Q	A	-1.6700
129	T	A	-0.7271
130	G	A	0.0000
131	Y	A	-0.0025
132	I	A	0.0000
133	P	A	0.0000
134	S	A	-1.2857
135	N	A	-1.2485
136	Y	A	-0.2060
137	V	A	0.0000
138	A	A	-0.0212
139	P	A	-0.1505
140	S	A	-0.1759