Project name: SH3_H122C

Chain sequence(s)	A: GSHMTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
Distance of aggregation	10 Å
Dynamic mode	No
Mutated residues	HA122C
Energy difference between WT (input) and mutated protein (by FoldX)	0.659734 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: 1.3095
• Average score: -0.8782
• Total score value: -52.6943

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	-0.4641
82	S	A	-0.7001
83	H	A	-0.8038
84	M	A	0.2443
85	T	A	0.0000
86	F	A	-0.1332
87	V	A	-0.6372
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	-2.1540
97	E	A	-2.3526
98	T	A	-1.2416
99	D	A	-1.3231
100	L	A	0.0000
101	S	A	-1.9037
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	-2.0384
108	L	A	0.0000
109	Q	A	-0.2252
110	I	A	0.4785
111	V	A	1.3095
112	N	A	-0.3911
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	-0.6567
120	L	A	0.4718
121	A	A	0.0000
122	C	A	-0.0416	mutated: HA122C
123	S	A	0.0000
124	L	A	-0.2091
125	T	A	-0.7344
126	T	A	-0.8370
127	G	A	-0.7593
128	Q	A	-1.3189
129	T	A	-0.3518
130	G	A	0.0000
131	Y	A	0.2749
132	I	A	0.0000
133	P	A	0.0000
134	S	A	-1.2857
135	N	A	-1.2485
136	Y	A	-0.2039
137	V	A	0.0000
138	A	A	-0.0212
139	P	A	-0.1624
140	S	A	-0.1759