Table 5.

Differences in interactions (>50%) observed in free Phe56Trp U1A simulation compared to wild type

Residues	Positions	Type of interaction	Difference
Trp56 – Asp90	β3 to helix C	VDW	+ 78%
Trp56 – Ile94	β3 to helix C	VDW	+ 69%
Asp42 – Lys98	β2 to helix C	VDW	+ 60%
Ala87 – Asp90	loop 6 to helix C	VDW	+ 84%
Lys88 – Asp90	loop 6 to helix C	H-bond (N of Lys88 – OD2 of Asp90)	+ 97%
Thr89 – Ser91	loop 6 to helix C	VDW	+ 63%
His10 – Phe59	β1 to β3	H-bond (ND1 of His10 – O of Phe59)	+ 56%
His10 – Glu61	β1 to loop 4	VDW	− 54%
Ser46 – Gln54	loop 3	H-bond (NE2 of Gln54 – O of Ser46)	+ 56%
Ser48 – Gln54	loop 3	H-bond (NE2 of Gln54 – OG of Ser48)	+ 57%
Ser48 – Gln54	loop 3	VDW	+ 65%
Arg47 – Ser48	loop 3	H-bond (NH2 of Arg47 – O of Ser48)	+ 62%
Pro76 – Lys80	loop 5	VDW	− 71%
Phe77 – Lys80	loop 5	H-bond (N of Phe77 – O of Lys80)	− 66%
Ser29 – Tyr78	helix A to loop 5	VDW	− 65%