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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
HPH HPH 'PHENYLALANINDIOL ' non-polymer 25 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HPH
#
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
HPH OXT O OH1 0.000 0.000 0.000 0.000
HPH HXT H H 0.000 0.842 0.025 0.475
HPH C C CH1 0.000 -1.076 -0.007 0.940
HPH HC H H 0.000 -1.030 0.901 1.557
HPH O O OH1 0.000 -0.968 -1.159 1.780
HPH HO H H 0.000 -1.009 -1.957 1.237
HPH CA C CH1 0.000 -2.408 -0.046 0.189
HPH HA H H 0.000 -2.452 0.790 -0.522
HPH N N NH2 0.000 -2.522 -1.317 -0.541
HPH H2 H H 0.000 -2.622 -1.320 -1.550
HPH H H H 0.000 -2.500 -2.198 -0.042
HPH CB C CH2 0.000 -3.561 0.072 1.188
HPH HB2 H H 0.000 -3.428 0.972 1.793
HPH HB3 H H 0.000 -3.569 -0.805 1.839
HPH CG C CR6 0.000 -4.867 0.157 0.441
HPH CD2 C CR16 0.000 -5.373 1.388 0.072
HPH HD2 H H 0.000 -4.831 2.293 0.319
HPH CE2 C CR16 0.000 -6.571 1.466 -0.613
HPH HE2 H H 0.000 -6.968 2.432 -0.903
HPH CZ C CR16 0.000 -7.264 0.311 -0.929
HPH HZ H H 0.000 -8.201 0.372 -1.469
HPH CE1 C CR16 0.000 -6.760 -0.920 -0.556
HPH HE1 H H 0.000 -7.303 -1.824 -0.801
HPH CD1 C CR16 0.000 -5.561 -0.998 0.130
HPH HD1 H H 0.000 -5.167 -1.963 0.423
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
HPH OXT n/a C START
HPH HXT OXT . .
HPH C OXT CA .
HPH HC C . .
HPH O C HO .
HPH HO O . .
HPH CA C CB .
HPH HA CA . .
HPH N CA H .
HPH H2 N . .
HPH H N . .
HPH CB CA CG .
HPH HB2 CB . .
HPH HB3 CB . .
HPH CG CB CD2 .
HPH CD2 CG CE2 .
HPH HD2 CD2 . .
HPH CE2 CD2 CZ .
HPH HE2 CE2 . .
HPH CZ CE2 CE1 .
HPH HZ CZ . .
HPH CE1 CZ CD1 .
HPH HE1 CE1 . .
HPH CD1 CE1 HD1 .
HPH HD1 CD1 . END
HPH 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
HPH O C single 1.432 0.020
HPH C OXT single 1.432 0.020
HPH CA C single 1.524 0.020
HPH HC C single 1.099 0.020
HPH HO O single 0.967 0.020
HPH HXT OXT single 0.967 0.020
HPH N CA single 1.450 0.020
HPH CB CA single 1.524 0.020
HPH HA CA single 1.099 0.020
HPH H N single 1.010 0.020
HPH H2 N single 1.010 0.020
HPH CG CB single 1.511 0.020
HPH HB2 CB single 1.092 0.020
HPH HB3 CB single 1.092 0.020
HPH CG CD1 double 1.390 0.020
HPH CD2 CG single 1.390 0.020
HPH CD1 CE1 single 1.390 0.020
HPH HD1 CD1 single 1.083 0.020
HPH CE2 CD2 double 1.390 0.020
HPH HD2 CD2 single 1.083 0.020
HPH CE1 CZ double 1.390 0.020
HPH HE1 CE1 single 1.083 0.020
HPH CZ CE2 single 1.390 0.020
HPH HE2 CE2 single 1.083 0.020
HPH HZ CZ single 1.083 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
HPH HXT OXT C 109.470 3.000
HPH OXT C HC 109.470 3.000
HPH OXT C O 109.500 3.000
HPH OXT C CA 109.470 3.000
HPH HC C O 109.470 3.000
HPH HC C CA 108.340 3.000
HPH O C CA 109.470 3.000
HPH C O HO 109.470 3.000
HPH C CA HA 108.340 3.000
HPH C CA N 109.470 3.000
HPH C CA CB 111.000 3.000
HPH HA CA N 109.470 3.000
HPH HA CA CB 108.340 3.000
HPH N CA CB 109.470 3.000
HPH CA N H2 120.000 3.000
HPH CA N H 120.000 3.000
HPH H2 N H 120.000 3.000
HPH CA CB HB2 109.470 3.000
HPH CA CB HB3 109.470 3.000
HPH CA CB CG 109.470 3.000
HPH HB2 CB HB3 107.900 3.000
HPH HB2 CB CG 109.470 3.000
HPH HB3 CB CG 109.470 3.000
HPH CB CG CD2 120.000 3.000
HPH CB CG CD1 120.000 3.000
HPH CD2 CG CD1 120.000 3.000
HPH CG CD2 HD2 120.000 3.000
HPH CG CD2 CE2 120.000 3.000
HPH HD2 CD2 CE2 120.000 3.000
HPH CD2 CE2 HE2 120.000 3.000
HPH CD2 CE2 CZ 120.000 3.000
HPH HE2 CE2 CZ 120.000 3.000
HPH CE2 CZ HZ 120.000 3.000
HPH CE2 CZ CE1 120.000 3.000
HPH HZ CZ CE1 120.000 3.000
HPH CZ CE1 HE1 120.000 3.000
HPH CZ CE1 CD1 120.000 3.000
HPH HE1 CE1 CD1 120.000 3.000
HPH CE1 CD1 HD1 120.000 3.000
HPH CE1 CD1 CG 120.000 3.000
HPH 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
HPH var_1 HXT OXT C CA 179.996 20.000 1
HPH var_2 OXT C O HO -60.024 20.000 1
HPH var_3 OXT C CA CB -174.985 20.000 3
HPH var_4 C CA N H 59.998 20.000 1
HPH var_5 C CA CB CG 175.022 20.000 3
HPH var_6 CA CB CG CD2 -90.265 20.000 2
HPH CONST_1 CB CG CD1 CE1 180.000 0.000 0
HPH CONST_2 CB CG CD2 CE2 180.000 0.000 0
HPH CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
HPH CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
HPH CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
HPH 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
HPH chir_01 C O OXT CA negativ
HPH chir_02 CA C N CB 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
HPH plan-1 N 0.020
HPH plan-1 CA 0.020
HPH plan-1 H 0.020
HPH plan-1 H2 0.020
HPH plan-2 CG 0.020
HPH plan-2 CB 0.020
HPH plan-2 CD1 0.020
HPH plan-2 CD2 0.020
HPH plan-2 CE1 0.020
HPH plan-2 CE2 0.020
HPH plan-2 CZ 0.020
HPH plan-2 HD1 0.020
HPH plan-2 HD2 0.020
HPH plan-2 HE1 0.020
HPH plan-2 HE2 0.020
HPH plan-2 HZ 0.020
# ------------------------------------------------------
|
