pNPG.enzdes.cst

# chemical restraints for hydrolysis of
# 4-nitrophenyl-beta-D-glucopyranoside

# Glu 353 to LG1

CST::BEGIN
  TEMPLATE::    ATOM_MAP:   1     atom_name: C5 O2 C4
  TEMPLATE::    ATOM_MAP:   1     residue3: LG1
  TEMPLATE::    ATOM_MAP:   2     atom_name: OE2 CD CG
  TEMPLATE::    ATOM_MAP:   2     residue1: E
  CONSTRAINT::  distanceAB: 2.0   0.25   500.0   1
  CONSTRAINT::  angle_A:    180.0 5.0   500.0   360
  CONSTRAINT::  angle_B:    120.0 5.0   500.0   360
  CONSTRAINT::  torsion_B:  180.0 10.0  500.0   360
CST::END

# Glu 164 to LG1

CST::BEGIN
  TEMPLATE::    ATOM_MAP:   1     atom_name:  O2 C7 C9
  TEMPLATE::    ATOM_MAP:   1     residue3:   LG1
  TEMPLATE::    ATOM_MAP:   2     atom_name:  OE2 CD CG
  TEMPLATE::    ATOM_MAP:   2     residue1:   E
  CONSTRAINT::  distanceAB: 2.75  0.25        500.0   0
  CONSTRAINT::  angle_B:    120.0 5.0         500.0   360
  CONSTRAINT::  torsion_B:  180.0 10.0        500.0   360
CST::END

# Tyr 295 to glu

CST::BEGIN
  TEMPLATE::    ATOM_MAP:   1   atom_name: OE2 CD CG
  TEMPLATE::    ATOM_MAP:   1   residue1: E
  TEMPLATE::    ATOM_MAP:   2   atom_type: OH
  TEMPLATE::    ATOM_MAP:   2   residue1: Y
  CONSTRAINT:: distanceAB: 3.0 0.5 500.0 0
CST::END