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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
PS0 PS0 '3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL ' non-polymer 27 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PS0
#
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
PS0 OS O OH1 0.000 0.000 0.000 0.000
PS0 HOS H H 0.000 -0.063 0.887 0.379
PS0 C C CH1 0.000 -0.961 -0.853 0.625
PS0 HC H H 0.000 -0.890 -1.862 0.195
PS0 CM C CH3 0.000 -0.683 -0.919 2.128
PS0 HM3 H H 0.000 0.290 -1.305 2.292
PS0 HM2 H H 0.000 -0.751 0.053 2.544
PS0 HM1 H H 0.000 -1.395 -1.551 2.593
PS0 CA C CH1 0.000 -2.367 -0.297 0.389
PS0 HA H H 0.000 -3.106 -0.953 0.870
PS0 N N NH2 0.000 -2.462 1.051 0.964
PS0 HN2 H H 0.000 -2.624 1.852 0.365
PS0 H H H 0.000 -2.366 1.189 1.963
PS0 CB C CH2 0.000 -2.644 -0.231 -1.114
PS0 HB1 H H 0.000 -2.486 -1.217 -1.556
PS0 HB2 H H 0.000 -1.966 0.488 -1.577
PS0 CG C CR6 0.000 -4.069 0.200 -1.344
PS0 CD2 C CR16 0.000 -5.072 -0.747 -1.440
PS0 HD2 H H 0.000 -4.832 -1.800 -1.350
PS0 CE2 C CR16 0.000 -6.379 -0.352 -1.650
PS0 HE2 H H 0.000 -7.164 -1.095 -1.726
PS0 CZ C CR16 0.000 -6.685 0.991 -1.764
PS0 HZ H H 0.000 -7.710 1.301 -1.925
PS0 CE1 C CR16 0.000 -5.682 1.939 -1.674
PS0 HE1 H H 0.000 -5.921 2.991 -1.768
PS0 CD1 C CR16 0.000 -4.375 1.543 -1.463
PS0 HD1 H H 0.000 -3.589 2.286 -1.391
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
PS0 OS n/a C START
PS0 HOS OS . .
PS0 C OS CA .
PS0 HC C . .
PS0 CM C HM1 .
PS0 HM3 CM . .
PS0 HM2 CM . .
PS0 HM1 CM . .
PS0 CA C CB .
PS0 HA CA . .
PS0 N CA H .
PS0 HN2 N . .
PS0 H N . .
PS0 CB CA CG .
PS0 HB1 CB . .
PS0 HB2 CB . .
PS0 CG CB CD2 .
PS0 CD2 CG CE2 .
PS0 HD2 CD2 . .
PS0 CE2 CD2 CZ .
PS0 HE2 CE2 . .
PS0 CZ CE2 CE1 .
PS0 HZ CZ . .
PS0 CE1 CZ CD1 .
PS0 HE1 CE1 . .
PS0 CD1 CE1 HD1 .
PS0 HD1 CD1 . END
PS0 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
PS0 N CA single 1.450 0.020
PS0 H N single 1.010 0.020
PS0 HN2 N single 1.010 0.020
PS0 CA C single 1.524 0.020
PS0 CB CA single 1.524 0.020
PS0 HA CA single 1.099 0.020
PS0 C OS single 1.432 0.020
PS0 CM C single 1.524 0.020
PS0 HC C single 1.099 0.020
PS0 HOS OS single 0.967 0.020
PS0 CG CB single 1.511 0.020
PS0 HB1 CB single 1.092 0.020
PS0 HB2 CB single 1.092 0.020
PS0 CG CD1 double 1.390 0.020
PS0 CD2 CG single 1.390 0.020
PS0 CD1 CE1 single 1.390 0.020
PS0 HD1 CD1 single 1.083 0.020
PS0 CE2 CD2 double 1.390 0.020
PS0 HD2 CD2 single 1.083 0.020
PS0 CE1 CZ double 1.390 0.020
PS0 HE1 CE1 single 1.083 0.020
PS0 CZ CE2 single 1.390 0.020
PS0 HE2 CE2 single 1.083 0.020
PS0 HZ CZ single 1.083 0.020
PS0 HM1 CM single 1.059 0.020
PS0 HM2 CM single 1.059 0.020
PS0 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
PS0 HOS OS C 109.470 3.000
PS0 OS C HC 109.470 3.000
PS0 OS C CM 109.470 3.000
PS0 OS C CA 109.470 3.000
PS0 HC C CM 108.340 3.000
PS0 HC C CA 108.340 3.000
PS0 CM C CA 111.000 3.000
PS0 C CM HM3 109.470 3.000
PS0 C CM HM2 109.470 3.000
PS0 C CM HM1 109.470 3.000
PS0 HM3 CM HM2 109.470 3.000
PS0 HM3 CM HM1 109.470 3.000
PS0 HM2 CM HM1 109.470 3.000
PS0 C CA HA 108.340 3.000
PS0 C CA N 109.470 3.000
PS0 C CA CB 111.000 3.000
PS0 HA CA N 109.470 3.000
PS0 HA CA CB 108.340 3.000
PS0 N CA CB 109.470 3.000
PS0 CA N HN2 120.000 3.000
PS0 CA N H 120.000 3.000
PS0 HN2 N H 120.000 3.000
PS0 CA CB HB1 109.470 3.000
PS0 CA CB HB2 109.470 3.000
PS0 CA CB CG 109.470 3.000
PS0 HB1 CB HB2 107.900 3.000
PS0 HB1 CB CG 109.470 3.000
PS0 HB2 CB CG 109.470 3.000
PS0 CB CG CD2 120.000 3.000
PS0 CB CG CD1 120.000 3.000
PS0 CD2 CG CD1 120.000 3.000
PS0 CG CD2 HD2 120.000 3.000
PS0 CG CD2 CE2 120.000 3.000
PS0 HD2 CD2 CE2 120.000 3.000
PS0 CD2 CE2 HE2 120.000 3.000
PS0 CD2 CE2 CZ 120.000 3.000
PS0 HE2 CE2 CZ 120.000 3.000
PS0 CE2 CZ HZ 120.000 3.000
PS0 CE2 CZ CE1 120.000 3.000
PS0 HZ CZ CE1 120.000 3.000
PS0 CZ CE1 HE1 120.000 3.000
PS0 CZ CE1 CD1 120.000 3.000
PS0 HE1 CE1 CD1 120.000 3.000
PS0 CE1 CD1 HD1 120.000 3.000
PS0 CE1 CD1 CG 120.000 3.000
PS0 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
PS0 var_1 HOS OS C CA 60.012 20.000 1
PS0 var_2 OS C CM HM1 179.982 20.000 3
PS0 var_3 OS C CA CB 59.994 20.000 3
PS0 var_4 C CA N H -63.954 20.000 1
PS0 var_5 C CA CB CG 175.027 20.000 3
PS0 var_6 CA CB CG CD2 -90.242 20.000 2
PS0 CONST_1 CB CG CD1 CE1 180.000 0.000 0
PS0 CONST_2 CB CG CD2 CE2 180.000 0.000 0
PS0 CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PS0 CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PS0 CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PS0 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
PS0 chir_01 CA N C CB positiv
PS0 chir_02 C CA OS CM 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
PS0 plan-1 N 0.020
PS0 plan-1 CA 0.020
PS0 plan-1 H 0.020
PS0 plan-1 HN2 0.020
PS0 plan-2 CG 0.020
PS0 plan-2 CB 0.020
PS0 plan-2 CD1 0.020
PS0 plan-2 CD2 0.020
PS0 plan-2 CE1 0.020
PS0 plan-2 CE2 0.020
PS0 plan-2 CZ 0.020
PS0 plan-2 HD1 0.020
PS0 plan-2 HD2 0.020
PS0 plan-2 HE1 0.020
PS0 plan-2 HE2 0.020
PS0 plan-2 HZ 0.020
# ------------------------------------------------------
|
