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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
APE APE '(1-AMINO-2-PHENYL-ETHYL)-CARBAMIC AC' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APE
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
APE O O O 0.000 0.000 0.000 0.000
APE C C C 0.000 -0.205 0.792 -0.898
APE OXT O OH1 0.000 0.821 1.244 -1.644
APE HXT H H 0.000 1.648 0.844 -1.338
APE NHO N NH1 0.000 -1.459 1.219 -1.148
APE HN H H 0.000 -1.629 1.877 -1.895
APE CA C CH1 0.000 -2.575 0.727 -0.336
APE HA H H 0.000 -2.254 -0.158 0.230
APE N N NH2 0.000 -3.001 1.778 0.598
APE H2 H H 0.000 -3.929 2.180 0.528
APE H H H 0.000 -2.371 2.108 1.320
APE CB C CH2 0.000 -3.744 0.353 -1.250
APE HB2 H H 0.000 -3.426 -0.427 -1.945
APE HB3 H H 0.000 -4.061 1.233 -1.813
APE CG C CR6 0.000 -4.892 -0.153 -0.416
APE CD2 C CR16 0.000 -4.995 -1.500 -0.126
APE HD2 H H 0.000 -4.251 -2.193 -0.499
APE CE2 C CR16 0.000 -6.049 -1.964 0.640
APE HE2 H H 0.000 -6.129 -3.019 0.868
APE CZ C CR16 0.000 -6.999 -1.080 1.116
APE HZ H H 0.000 -7.823 -1.443 1.719
APE CE1 C CR16 0.000 -6.898 0.268 0.822
APE HE1 H H 0.000 -7.645 0.960 1.191
APE CD1 C CR16 0.000 -5.845 0.731 0.057
APE HD1 H H 0.000 -5.767 1.786 -0.173
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
APE O n/a C START
APE C O NHO .
APE OXT C HXT .
APE HXT OXT . .
APE NHO C CA .
APE HN NHO . .
APE CA NHO CB .
APE HA CA . .
APE N CA H .
APE H2 N . .
APE H N . .
APE CB CA CG .
APE HB2 CB . .
APE HB3 CB . .
APE CG CB CD2 .
APE CD2 CG CE2 .
APE HD2 CD2 . .
APE CE2 CD2 CZ .
APE HE2 CE2 . .
APE CZ CE2 CE1 .
APE HZ CZ . .
APE CE1 CZ CD1 .
APE HE1 CE1 . .
APE CD1 CE1 HD1 .
APE HD1 CD1 . END
APE CG CD1 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
APE N CA single 1.450 0.020
APE H N single 1.010 0.020
APE H2 N single 1.010 0.020
APE CB CA single 1.524 0.020
APE CA NHO single 1.450 0.020
APE HA CA single 1.099 0.020
APE CG CB single 1.511 0.020
APE HB2 CB single 1.092 0.020
APE HB3 CB single 1.092 0.020
APE CG CD1 double 1.390 0.020
APE CD2 CG single 1.390 0.020
APE CD1 CE1 single 1.390 0.020
APE HD1 CD1 single 1.083 0.020
APE CE2 CD2 double 1.390 0.020
APE HD2 CD2 single 1.083 0.020
APE CE1 CZ double 1.390 0.020
APE HE1 CE1 single 1.083 0.020
APE CZ CE2 single 1.390 0.020
APE HE2 CE2 single 1.083 0.020
APE HZ CZ single 1.083 0.020
APE NHO C single 1.330 0.020
APE HN NHO single 1.010 0.020
APE C O double 1.220 0.020
APE OXT C single 1.330 0.020
APE HXT OXT single 0.967 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
APE O C OXT 119.000 3.000
APE O C NHO 123.000 3.000
APE OXT C NHO 120.000 3.000
APE C OXT HXT 109.470 3.000
APE C NHO HN 120.000 3.000
APE C NHO CA 121.500 3.000
APE HN NHO CA 118.500 3.000
APE NHO CA HA 108.550 3.000
APE NHO CA N 109.500 3.000
APE NHO CA CB 110.000 3.000
APE HA CA N 109.470 3.000
APE HA CA CB 108.340 3.000
APE N CA CB 109.470 3.000
APE CA N H2 120.000 3.000
APE CA N H 120.000 3.000
APE H2 N H 120.000 3.000
APE CA CB HB2 109.470 3.000
APE CA CB HB3 109.470 3.000
APE CA CB CG 109.470 3.000
APE HB2 CB HB3 107.900 3.000
APE HB2 CB CG 109.470 3.000
APE HB3 CB CG 109.470 3.000
APE CB CG CD2 120.000 3.000
APE CB CG CD1 120.000 3.000
APE CD2 CG CD1 120.000 3.000
APE CG CD2 HD2 120.000 3.000
APE CG CD2 CE2 120.000 3.000
APE HD2 CD2 CE2 120.000 3.000
APE CD2 CE2 HE2 120.000 3.000
APE CD2 CE2 CZ 120.000 3.000
APE HE2 CE2 CZ 120.000 3.000
APE CE2 CZ HZ 120.000 3.000
APE CE2 CZ CE1 120.000 3.000
APE HZ CZ CE1 120.000 3.000
APE CZ CE1 HE1 120.000 3.000
APE CZ CE1 CD1 120.000 3.000
APE HE1 CE1 CD1 120.000 3.000
APE CE1 CD1 HD1 120.000 3.000
APE CE1 CD1 CG 120.000 3.000
APE HD1 CD1 CG 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
APE var_1 O C OXT HXT 0.030 20.000 1
APE CONST_1 O C NHO CA 0.000 0.000 0
APE var_2 C NHO CA CB -134.996 20.000 3
APE var_3 NHO CA N H -63.938 20.000 1
APE var_4 NHO CA CB CG 179.983 20.000 3
APE var_5 CA CB CG CD2 -90.267 20.000 2
APE CONST_2 CB CG CD1 CE1 180.000 0.000 0
APE CONST_3 CB CG CD2 CE2 180.000 0.000 0
APE CONST_4 CG CD2 CE2 CZ 0.000 0.000 0
APE CONST_5 CD2 CE2 CZ CE1 0.000 0.000 0
APE CONST_6 CE2 CZ CE1 CD1 0.000 0.000 0
APE CONST_7 CZ CE1 CD1 CG 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
APE chir_01 CA N CB NHO negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
APE plan-1 N 0.020
APE plan-1 CA 0.020
APE plan-1 H 0.020
APE plan-1 H2 0.020
APE plan-2 CG 0.020
APE plan-2 CB 0.020
APE plan-2 CD1 0.020
APE plan-2 CD2 0.020
APE plan-2 CE1 0.020
APE plan-2 CE2 0.020
APE plan-2 CZ 0.020
APE plan-2 HD1 0.020
APE plan-2 HD2 0.020
APE plan-2 HE1 0.020
APE plan-2 HE2 0.020
APE plan-2 HZ 0.020
APE plan-3 NHO 0.020
APE plan-3 CA 0.020
APE plan-3 C 0.020
APE plan-3 HN 0.020
APE plan-4 C 0.020
APE plan-4 NHO 0.020
APE plan-4 O 0.020
APE plan-4 OXT 0.020
APE plan-4 HN 0.020
# ------------------------------------------------------
|
