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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
APH APH 'P-AMIDINOPHENYL-3-ALANINE ' peptide 27 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APH
#
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
APH N N NH2 0.000 0.000 0.000 0.000
APH HN1 H H 0.000 0.912 0.072 0.436
APH HN2 H H 0.000 -0.211 0.574 -0.808
APH CA C CH1 0.000 -1.006 -0.927 0.535
APH HA H H 0.000 -1.347 -1.600 -0.265
APH CB C CH2 0.000 -2.197 -0.132 1.073
APH HB2 H H 0.000 -1.845 0.598 1.805
APH HB3 H H 0.000 -2.903 -0.814 1.551
APH CG C CR6 0.000 -2.879 0.583 -0.064
APH CD2 C CR16 0.000 -2.482 1.864 -0.409
APH HD2 H H 0.000 -1.682 2.348 0.138
APH CE2 C CR16 0.000 -3.103 2.524 -1.449
APH HE2 H H 0.000 -2.793 3.526 -1.717
APH CZ C CR6 0.000 -4.132 1.900 -2.153
APH CF C C 0.000 -4.802 2.603 -3.271
APH NG2 N NH2 0.000 -4.406 3.876 -3.620
APH HG22 H H 0.000 -3.654 4.345 -3.118
APH HG21 H H 0.000 -4.858 4.371 -4.387
APH NG1 N N 0.000 -5.766 2.019 -3.923
APH HNG1 H H 0.000 -6.209 2.465 -4.651
APH CE1 C CR16 0.000 -4.531 0.612 -1.796
APH HE1 H H 0.000 -5.332 0.123 -2.337
APH CD1 C CR16 0.000 -3.903 -0.038 -0.755
APH HD1 H H 0.000 -4.212 -1.038 -0.478
APH C C C 0.000 -0.399 -1.739 1.649
APH O O OC -0.500 0.632 -1.333 2.231
APH OXT O OC -0.500 -0.925 -2.821 1.994
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
APH N n/a CA START
APH HN1 N . .
APH HN2 N . .
APH CA N C .
APH HA CA . .
APH CB CA CG .
APH HB2 CB . .
APH HB3 CB . .
APH CG CB CD2 .
APH CD2 CG CE2 .
APH HD2 CD2 . .
APH CE2 CD2 CZ .
APH HE2 CE2 . .
APH CZ CE2 CE1 .
APH CF CZ NG1 .
APH NG2 CF HG21 .
APH HG22 NG2 . .
APH HG21 NG2 . .
APH NG1 CF HNG1 .
APH HNG1 NG1 . .
APH CE1 CZ CD1 .
APH HE1 CE1 . .
APH CD1 CE1 HD1 .
APH HD1 CD1 . .
APH C CA . END
APH O C . .
APH OXT C . .
APH 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
APH CA N single 1.450 0.020
APH C CA single 1.500 0.020
APH CB CA single 1.524 0.020
APH HA CA single 1.099 0.020
APH O C deloc 1.250 0.020
APH OXT C deloc 1.250 0.020
APH CG CB single 1.511 0.020
APH HB2 CB single 1.092 0.020
APH HB3 CB single 1.092 0.020
APH CG CD1 double 1.390 0.020
APH CD2 CG single 1.390 0.020
APH CD1 CE1 single 1.390 0.020
APH HD1 CD1 single 1.083 0.020
APH CE2 CD2 double 1.390 0.020
APH HD2 CD2 single 1.083 0.020
APH CE1 CZ double 1.390 0.020
APH HE1 CE1 single 1.083 0.020
APH CZ CE2 single 1.390 0.020
APH HE2 CE2 single 1.083 0.020
APH CF CZ single 1.500 0.020
APH NG1 CF double 1.260 0.020
APH NG2 CF single 1.332 0.020
APH HN1 N single 1.010 0.020
APH HN2 N single 1.010 0.020
APH HNG1 NG1 single 0.954 0.020
APH HG21 NG2 single 1.010 0.020
APH HG22 NG2 single 1.010 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
APH HN1 N HN2 120.000 3.000
APH HN1 N CA 120.000 3.000
APH HN2 N CA 120.000 3.000
APH N CA HA 109.470 3.000
APH N CA CB 109.470 3.000
APH N CA C 109.470 3.000
APH HA CA CB 108.340 3.000
APH HA CA C 108.810 3.000
APH CB CA C 109.470 3.000
APH CA CB HB2 109.470 3.000
APH CA CB HB3 109.470 3.000
APH CA CB CG 109.470 3.000
APH HB2 CB HB3 107.900 3.000
APH HB2 CB CG 109.470 3.000
APH HB3 CB CG 109.470 3.000
APH CB CG CD2 120.000 3.000
APH CB CG CD1 120.000 3.000
APH CD2 CG CD1 120.000 3.000
APH CG CD2 HD2 120.000 3.000
APH CG CD2 CE2 120.000 3.000
APH HD2 CD2 CE2 120.000 3.000
APH CD2 CE2 HE2 120.000 3.000
APH CD2 CE2 CZ 120.000 3.000
APH HE2 CE2 CZ 120.000 3.000
APH CE2 CZ CF 120.000 3.000
APH CE2 CZ CE1 120.000 3.000
APH CF CZ CE1 120.000 3.000
APH CZ CF NG2 120.000 3.000
APH CZ CF NG1 120.000 3.000
APH NG2 CF NG1 120.000 3.000
APH CF NG2 HG22 120.000 3.000
APH CF NG2 HG21 120.000 3.000
APH HG22 NG2 HG21 120.000 3.000
APH CF NG1 HNG1 120.000 3.000
APH CZ CE1 HE1 120.000 3.000
APH CZ CE1 CD1 120.000 3.000
APH HE1 CE1 CD1 120.000 3.000
APH CE1 CD1 HD1 120.000 3.000
APH CE1 CD1 CG 120.000 3.000
APH HD1 CD1 CG 120.000 3.000
APH CA C O 118.500 3.000
APH CA C OXT 118.500 3.000
APH O C OXT 123.000 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
APH var_1 HN2 N CA C 175.000 20.000 1
APH var_2 N CA CB CG 65.016 20.000 3
APH var_3 CA CB CG CD2 -90.275 20.000 2
APH CONST_1 CB CG CD1 CE1 180.000 0.000 0
APH CONST_2 CB CG CD2 CE2 180.000 0.000 0
APH CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
APH CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
APH var_4 CE2 CZ CF NG1 -179.735 20.000 1
APH CONST_5 CZ CF NG2 HG21 180.000 0.000 0
APH CONST_6 CZ CF NG1 HNG1 180.000 0.000 0
APH CONST_7 CE2 CZ CE1 CD1 0.000 0.000 0
APH CONST_8 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
APH chir_01 CA N C 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
APH plan-1 N 0.020
APH plan-1 CA 0.020
APH plan-1 HN1 0.020
APH plan-1 HN2 0.020
APH plan-2 C 0.020
APH plan-2 CA 0.020
APH plan-2 O 0.020
APH plan-2 OXT 0.020
APH plan-3 CG 0.020
APH plan-3 CB 0.020
APH plan-3 CD1 0.020
APH plan-3 CD2 0.020
APH plan-3 CE1 0.020
APH plan-3 CE2 0.020
APH plan-3 CZ 0.020
APH plan-3 HD1 0.020
APH plan-3 HD2 0.020
APH plan-3 HE1 0.020
APH plan-3 HE2 0.020
APH plan-3 CF 0.020
APH plan-4 CF 0.020
APH plan-4 CZ 0.020
APH plan-4 NG1 0.020
APH plan-4 NG2 0.020
APH plan-4 HNG1 0.020
APH plan-4 HG22 0.020
APH plan-4 HG21 0.020
APH plan-5 NG2 0.020
APH plan-5 CF 0.020
APH plan-5 HG21 0.020
APH plan-5 HG22 0.020
# ------------------------------------------------------
|
