Project name: SH3_H122I

Chain sequence(s)	A: GSHMTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
Distance of aggregation	10 Å
Dynamic mode	No
Mutated residues	HA122I
Energy difference between WT (input) and mutated protein (by FoldX)	-0.566294 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: 0.9346
• Average score: -0.8265
• Total score value: -49.5889

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	-0.5356
82	S	A	-0.6943
83	H	A	-0.8328
84	M	A	0.1533
85	T	A	0.0000
86	F	A	-0.0846
87	V	A	-0.5806
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	-2.1552
97	E	A	-2.3537
98	T	A	-1.2427
99	D	A	-1.3258
100	L	A	0.0000
101	S	A	-1.9035
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	-1.6760
108	L	A	0.0000
109	Q	A	0.3040
110	I	A	0.4087
111	V	A	0.9346
112	N	A	-0.5772
113	N	A	-1.9704
114	T	A	-1.7952
115	E	A	-2.9335
116	G	A	-2.6068
117	D	A	-2.6855
118	W	A	-1.3434
119	W	A	-0.7349
120	L	A	0.4385
121	A	A	0.0000
122	I	A	0.7284	mutated: HA122I
123	S	A	0.0000
124	L	A	0.6819
125	T	A	-0.3384
126	T	A	-0.5534
127	G	A	-0.4008
128	Q	A	-1.0241
129	T	A	-0.0361
130	G	A	0.0000
131	Y	A	0.2729
132	I	A	0.0000
133	P	A	0.0000
134	S	A	-1.3016
135	N	A	-1.2485
136	Y	A	-0.2039
137	V	A	0.0000
138	A	A	-0.0212
139	P	A	-0.1626
140	S	A	-0.2087