Project name: SH3_H122K

Chain sequence(s)	A: GSHMTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
Distance of aggregation	10 Å
Dynamic mode	No
Mutated residues	HA122K
Energy difference between WT (input) and mutated protein (by FoldX)	-0.466718 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: 0.5195
• Average score: -0.9681
• Total score value: -58.0849

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	-0.5202
82	S	A	-0.6793
83	H	A	-0.7888
84	M	A	0.2711
85	T	A	0.0000
86	F	A	-0.0989
87	V	A	-0.6195
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	-1.2396
99	D	A	-1.3220
100	L	A	0.0000
101	S	A	-1.9003
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	-2.1212
108	L	A	0.0000
109	Q	A	-0.5923
110	I	A	-0.0017
111	V	A	0.5195
112	N	A	-0.7638
113	N	A	-1.9429
114	T	A	-1.7964
115	E	A	-2.9340
116	G	A	-2.6068
117	D	A	-2.6853
118	W	A	-1.3437
119	W	A	-0.8855
120	L	A	0.0695
121	A	A	0.0000
122	K	A	-1.1552	mutated: HA122K
123	S	A	0.0000
124	L	A	-0.3179
125	T	A	-0.8125
126	T	A	-0.9455
127	G	A	-0.9520
128	Q	A	-1.5790
129	T	A	-0.8181
130	G	A	0.0000
131	Y	A	0.0511
132	I	A	0.0000
133	P	A	0.0000
134	S	A	-1.2874
135	N	A	-1.2485
136	Y	A	-0.2039
137	V	A	0.0000
138	A	A	-0.0212
139	P	A	-0.1482
140	S	A	-0.1759