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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
PR0 PR0 '3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL ' non-polymer 27 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PR0
#
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
PR0 OXT O OH1 0.000 0.000 0.000 0.000
PR0 HOR H H 0.000 -0.012 -0.574 0.777
PR0 C C CH1 0.000 -1.012 1.000 0.132
PR0 HC H H 0.000 -0.999 1.653 -0.751
PR0 CM C CH3 0.000 -0.744 1.834 1.387
PR0 HM3 H H 0.000 0.204 2.300 1.307
PR0 HM2 H H 0.000 -1.494 2.576 1.485
PR0 HM1 H H 0.000 -0.757 1.205 2.239
PR0 CA C CH1 0.000 -2.381 0.328 0.249
PR0 HA H H 0.000 -2.394 -0.326 1.133
PR0 N N NH2 0.000 -3.422 1.356 0.385
PR0 H2 H H 0.000 -4.131 1.465 -0.331
PR0 H H H 0.000 -3.438 1.965 1.196
PR0 CB C CH2 0.000 -2.650 -0.506 -1.006
PR0 HB2 H H 0.000 -1.829 -1.210 -1.157
PR0 HB3 H H 0.000 -2.725 0.156 -1.872
PR0 CG C CR6 0.000 -3.940 -1.264 -0.839
PR0 CD2 C CR16 0.000 -3.931 -2.532 -0.286
PR0 HD2 H H 0.000 -2.996 -2.980 0.027
PR0 CE2 C CR16 0.000 -5.115 -3.228 -0.132
PR0 HE2 H H 0.000 -5.107 -4.221 0.301
PR0 CZ C CR16 0.000 -6.310 -2.657 -0.532
PR0 HZ H H 0.000 -7.238 -3.201 -0.409
PR0 CE1 C CR16 0.000 -6.318 -1.392 -1.089
PR0 HE1 H H 0.000 -7.253 -0.946 -1.405
PR0 CD1 C CR16 0.000 -5.134 -0.695 -1.242
PR0 HD1 H H 0.000 -5.141 0.296 -1.679
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
PR0 OXT n/a C START
PR0 HOR OXT . .
PR0 C OXT CA .
PR0 HC C . .
PR0 CM C HM1 .
PR0 HM3 CM . .
PR0 HM2 CM . .
PR0 HM1 CM . .
PR0 CA C CB .
PR0 HA CA . .
PR0 N CA H .
PR0 H2 N . .
PR0 H N . .
PR0 CB CA CG .
PR0 HB2 CB . .
PR0 HB3 CB . .
PR0 CG CB CD2 .
PR0 CD2 CG CE2 .
PR0 HD2 CD2 . .
PR0 CE2 CD2 CZ .
PR0 HE2 CE2 . .
PR0 CZ CE2 CE1 .
PR0 HZ CZ . .
PR0 CE1 CZ CD1 .
PR0 HE1 CE1 . .
PR0 CD1 CE1 HD1 .
PR0 HD1 CD1 . END
PR0 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
PR0 N CA single 1.450 0.020
PR0 H N single 1.010 0.020
PR0 H2 N single 1.010 0.020
PR0 CA C single 1.524 0.020
PR0 CB CA single 1.524 0.020
PR0 HA CA single 1.099 0.020
PR0 C OXT single 1.432 0.020
PR0 CM C single 1.524 0.020
PR0 HC C single 1.099 0.020
PR0 HOR OXT single 0.967 0.020
PR0 CG CB single 1.511 0.020
PR0 HB2 CB single 1.092 0.020
PR0 HB3 CB single 1.092 0.020
PR0 CG CD1 double 1.390 0.020
PR0 CD2 CG single 1.390 0.020
PR0 CD1 CE1 single 1.390 0.020
PR0 HD1 CD1 single 1.083 0.020
PR0 CE2 CD2 double 1.390 0.020
PR0 HD2 CD2 single 1.083 0.020
PR0 CE1 CZ double 1.390 0.020
PR0 HE1 CE1 single 1.083 0.020
PR0 CZ CE2 single 1.390 0.020
PR0 HE2 CE2 single 1.083 0.020
PR0 HZ CZ single 1.083 0.020
PR0 HM1 CM single 1.059 0.020
PR0 HM2 CM single 1.059 0.020
PR0 HM3 CM single 1.059 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
PR0 HOR OXT C 109.470 3.000
PR0 OXT C HC 109.470 3.000
PR0 OXT C CM 109.470 3.000
PR0 OXT C CA 109.470 3.000
PR0 HC C CM 108.340 3.000
PR0 HC C CA 108.340 3.000
PR0 CM C CA 111.000 3.000
PR0 C CM HM3 109.470 3.000
PR0 C CM HM2 109.470 3.000
PR0 C CM HM1 109.470 3.000
PR0 HM3 CM HM2 109.470 3.000
PR0 HM3 CM HM1 109.470 3.000
PR0 HM2 CM HM1 109.470 3.000
PR0 C CA HA 108.340 3.000
PR0 C CA N 109.470 3.000
PR0 C CA CB 111.000 3.000
PR0 HA CA N 109.470 3.000
PR0 HA CA CB 108.340 3.000
PR0 N CA CB 109.470 3.000
PR0 CA N H2 120.000 3.000
PR0 CA N H 120.000 3.000
PR0 H2 N H 120.000 3.000
PR0 CA CB HB2 109.470 3.000
PR0 CA CB HB3 109.470 3.000
PR0 CA CB CG 109.470 3.000
PR0 HB2 CB HB3 107.900 3.000
PR0 HB2 CB CG 109.470 3.000
PR0 HB3 CB CG 109.470 3.000
PR0 CB CG CD2 120.000 3.000
PR0 CB CG CD1 120.000 3.000
PR0 CD2 CG CD1 120.000 3.000
PR0 CG CD2 HD2 120.000 3.000
PR0 CG CD2 CE2 120.000 3.000
PR0 HD2 CD2 CE2 120.000 3.000
PR0 CD2 CE2 HE2 120.000 3.000
PR0 CD2 CE2 CZ 120.000 3.000
PR0 HE2 CE2 CZ 120.000 3.000
PR0 CE2 CZ HZ 120.000 3.000
PR0 CE2 CZ CE1 120.000 3.000
PR0 HZ CZ CE1 120.000 3.000
PR0 CZ CE1 HE1 120.000 3.000
PR0 CZ CE1 CD1 120.000 3.000
PR0 HE1 CE1 CD1 120.000 3.000
PR0 CE1 CD1 HD1 120.000 3.000
PR0 CE1 CD1 CG 120.000 3.000
PR0 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
PR0 var_1 HOR OXT C CA -59.994 20.000 1
PR0 var_2 OXT C CM HM1 -60.002 20.000 3
PR0 var_3 OXT C CA CB -60.034 20.000 3
PR0 var_4 C CA N H -63.972 20.000 1
PR0 var_5 C CA CB CG 174.984 20.000 3
PR0 var_6 CA CB CG CD2 -90.227 20.000 2
PR0 CONST_1 CB CG CD1 CE1 180.000 0.000 0
PR0 CONST_2 CB CG CD2 CE2 180.000 0.000 0
PR0 CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PR0 CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PR0 CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PR0 CONST_6 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
PR0 chir_01 CA N C CB positiv
PR0 chir_02 C CA OXT CM positiv
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
PR0 plan-1 N 0.020
PR0 plan-1 CA 0.020
PR0 plan-1 H 0.020
PR0 plan-1 H2 0.020
PR0 plan-2 CG 0.020
PR0 plan-2 CB 0.020
PR0 plan-2 CD1 0.020
PR0 plan-2 CD2 0.020
PR0 plan-2 CE1 0.020
PR0 plan-2 CE2 0.020
PR0 plan-2 CZ 0.020
PR0 plan-2 HD1 0.020
PR0 plan-2 HD2 0.020
PR0 plan-2 HE1 0.020
PR0 plan-2 HE2 0.020
PR0 plan-2 HZ 0.020
# ------------------------------------------------------
|
