Project name: SH3_N112I

Chain sequence(s)	A: GSHMTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
Distance of aggregation	10 Å
Dynamic mode	No
Mutated residues	NA112I
Energy difference between WT (input) and mutated protein (by FoldX)	0.125694 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: 1.6879
• Average score: -0.8256
• Total score value: -49.5336

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	-0.4811
82	S	A	-0.6809
83	H	A	-0.7900
84	M	A	0.2690
85	T	A	0.0000
86	F	A	-0.1016
87	V	A	-0.6209
88	A	A	0.0000
89	L	A	-0.3125
90	Y	A	-0.7367
91	D	A	-2.8528
92	Y	A	-2.1057
93	E	A	-2.8817
94	S	A	0.0000
95	R	A	-2.7840
96	T	A	-2.1676
97	E	A	-2.3662
98	T	A	-1.2803
99	D	A	-1.3870
100	L	A	0.0000
101	S	A	-1.9201
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	-2.0690
108	L	A	0.0000
109	Q	A	-0.1376
110	I	A	0.7088
111	V	A	1.6879
112	I	A	0.9007	mutated: NA112I
113	N	A	-1.1819
114	T	A	-1.3339
115	E	A	-2.6934
116	G	A	-2.4664
117	D	A	-2.7088
118	W	A	-1.2154
119	W	A	-0.3719
120	L	A	0.7646
121	A	A	0.0000
122	H	A	-0.3058
123	S	A	0.0000
124	L	A	-0.2770
125	T	A	-0.7802
126	T	A	-0.8778
127	G	A	-0.8165
128	Q	A	-1.4115
129	T	A	-0.5599
130	G	A	0.0000
131	Y	A	0.2394
132	I	A	0.0000
133	P	A	0.0000
134	S	A	-1.3158
135	N	A	-1.2518
136	Y	A	-0.2064
137	V	A	0.0000
138	A	A	-0.0212
139	P	A	-0.1493
140	S	A	-0.1759