Project name: SH3_H122E

Chain sequence(s)	A: GSHMTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
Distance of aggregation	10 Å
Dynamic mode	No
Mutated residues	HA122E
Energy difference between WT (input) and mutated protein (by FoldX)	0.652083 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: 1.1004
• Average score: -0.9378
• Total score value: -56.2661

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	-0.4506
82	S	A	-0.6820
83	H	A	-0.7908
84	M	A	0.2676
85	T	A	0.0000
86	F	A	-0.1034
87	V	A	-0.6218
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	-2.1549
97	E	A	-2.3535
98	T	A	-1.2400
99	D	A	-1.3224
100	L	A	0.0000
101	S	A	-1.9014
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	-2.1514
108	L	A	0.0000
109	Q	A	-0.4694
110	I	A	0.2739
111	V	A	1.1004
112	N	A	-0.4786
113	N	A	-1.8067
114	T	A	-1.7277
115	E	A	-2.9333
116	G	A	-2.6068
117	D	A	-2.6853
118	W	A	-1.3423
119	W	A	-0.7679
120	L	A	0.2650
121	A	A	0.0000
122	E	A	-1.0535	mutated: HA122E
123	S	A	0.0000
124	L	A	-0.4077
125	T	A	-0.8542
126	T	A	-0.9726
127	G	A	-0.9830
128	Q	A	-1.5993
129	T	A	-0.7664
130	G	A	0.0000
131	Y	A	0.1204
132	I	A	0.0000
133	P	A	0.0000
134	S	A	-1.2867
135	N	A	-1.2485
136	Y	A	-0.2039
137	V	A	0.0000
138	A	A	-0.0212
139	P	A	-0.1501
140	S	A	-0.1759