Project name: SH3_K104E

Chain sequence(s)	A: GSHMTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
Distance of aggregation	10 Å
Dynamic mode	No
Mutated residues	KA104E
Energy difference between WT (input) and mutated protein (by FoldX)	0.657506 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: -3.438
• Maximal score value: 1.2498
• Average score: -0.8805
• Total score value: -52.8321

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	-0.0692
87	V	A	-0.5608
88	A	A	0.0000
89	L	A	-0.0454
90	Y	A	-0.6096
91	D	A	-2.8028
92	Y	A	-2.0730
93	E	A	-2.8735
94	S	A	0.0000
95	R	A	-2.7837
96	T	A	-2.1540
97	E	A	-2.3526
98	T	A	-1.2414
99	D	A	-1.3229
100	L	A	0.0000
101	S	A	-1.8927
102	F	A	0.0000
103	K	A	-3.4380
104	E	A	-2.8417	mutated: KA104E
105	G	A	-1.9293
106	E	A	0.0000
107	R	A	-2.0812
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	-0.7744
126	T	A	-0.8723
127	G	A	-0.8169
128	Q	A	-1.4119
129	T	A	-0.4950
130	G	A	0.0000
131	Y	A	0.2197
132	I	A	0.0000
133	P	A	0.0000
134	S	A	-1.2857
135	N	A	-1.2028
136	Y	A	-0.1193
137	V	A	0.0000
138	A	A	0.0401
139	P	A	-0.1505
140	S	A	-0.1759