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. Author manuscript; available in PMC: 2016 Apr 11.
Published in final edited form as: J Comput Aided Mol Des. 2007 Nov 22;22(9):673–679. doi: 10.1007/s10822-007-9148-5

Table 5.

Side chains in the active sites ranked by constraints

cAPK Constraints
1YDT:E:THR183 200.0
1YDT:E:LEU74 208.5
1YDT:E:VAL57 210.8
1YDT:E:LEU173 214.1
1YDT:E:PHE54 234.4
1YDT:E:PHE327 237.7
CDK2 Constraints
1FVV:A:LYS89 170.4
1FVV:A:LYS33 194.2
1FVV:A:LEU134 212.0
1FVV:A:PHE80 250.4
HIVp Constraints
1HBV:B:ARG8 169.9
1HBV:A:ILE47 189.8
1HBV:A:VAL82 190.9
1HBV:A:PRO81 196.1
1HBV:B:ILE84 208.9
1HBV:B:ASP25 211.6
Ricin Constraints
1OBT:_:ILE172 204.3
1OBT:_:TYR123 228.2
1OBT:_:TYR80 228.3

Critical sidechains are marked in bold and italic