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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
200 200 '4-CHLORO-L-PHENYLALANINE ' peptide 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_200
#
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
200 N N NH2 0.000 0.000 0.000 0.000
200 HN1 H H 0.000 0.924 -0.093 -0.404
200 HN2 H H 0.000 -0.159 0.692 0.723
200 CA C CH1 0.000 -1.099 -0.859 -0.458
200 HA H H 0.000 -1.422 -1.512 0.365
200 CB C CH2 0.000 -2.274 0.012 -0.909
200 HB2 H H 0.000 -3.055 -0.622 -1.334
200 HB3 H H 0.000 -1.931 0.721 -1.665
200 CG C CR6 0.000 -2.824 0.764 0.275
200 CD2 C CR16 0.000 -2.321 2.013 0.595
200 HD2 H H 0.000 -1.532 2.448 -0.006
200 CE2 C CR16 0.000 -2.824 2.703 1.680
200 HE2 H H 0.000 -2.430 3.680 1.930
200 CZ C CR6 0.000 -3.833 2.147 2.448
200 CE1 C CR16 0.000 -4.336 0.899 2.127
200 HE1 H H 0.000 -5.122 0.461 2.729
200 CD1 C CR16 0.000 -3.835 0.210 1.038
200 HD1 H H 0.000 -4.235 -0.763 0.782
200 CL CL CL 0.000 -4.466 3.015 3.811
200 C C C 0.000 -0.628 -1.704 -1.614
200 O O OC -0.500 0.380 -1.361 -2.270
200 OXT O OC -0.500 -1.246 -2.749 -1.918
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
200 N n/a CA START
200 HN1 N . .
200 HN2 N . .
200 CA N C .
200 HA CA . .
200 CB CA CG .
200 HB2 CB . .
200 HB3 CB . .
200 CG CB CD2 .
200 CD2 CG CE2 .
200 HD2 CD2 . .
200 CE2 CD2 CZ .
200 HE2 CE2 . .
200 CZ CE2 CL .
200 CE1 CZ CD1 .
200 HE1 CE1 . .
200 CD1 CE1 HD1 .
200 HD1 CD1 . .
200 CL CZ . .
200 C CA . END
200 O C . .
200 OXT C . .
200 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
200 CA N single 1.450 0.020
200 C CA single 1.500 0.020
200 CB CA single 1.524 0.020
200 HA CA single 1.099 0.020
200 O C deloc 1.250 0.020
200 OXT C deloc 1.250 0.020
200 CG CB single 1.511 0.020
200 HB2 CB single 1.092 0.020
200 HB3 CB single 1.092 0.020
200 CG CD1 single 1.390 0.020
200 CD2 CG double 1.390 0.020
200 CD1 CE1 double 1.390 0.020
200 HD1 CD1 single 1.083 0.020
200 CE2 CD2 single 1.390 0.020
200 HD2 CD2 single 1.083 0.020
200 CE1 CZ single 1.390 0.020
200 HE1 CE1 single 1.083 0.020
200 CZ CE2 double 1.390 0.020
200 HE2 CE2 single 1.083 0.020
200 CL CZ single 1.795 0.020
200 HN1 N single 1.010 0.020
200 HN2 N 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
200 HN1 N HN2 120.000 3.000
200 HN1 N CA 120.000 3.000
200 HN2 N CA 120.000 3.000
200 N CA HA 109.470 3.000
200 N CA CB 109.470 3.000
200 N CA C 109.470 3.000
200 HA CA CB 108.340 3.000
200 HA CA C 108.810 3.000
200 CB CA C 109.470 3.000
200 CA CB HB2 109.470 3.000
200 CA CB HB3 109.470 3.000
200 CA CB CG 109.470 3.000
200 HB2 CB HB3 107.900 3.000
200 HB2 CB CG 109.470 3.000
200 HB3 CB CG 109.470 3.000
200 CB CG CD2 120.000 3.000
200 CB CG CD1 120.000 3.000
200 CD2 CG CD1 120.000 3.000
200 CG CD2 HD2 120.000 3.000
200 CG CD2 CE2 120.000 3.000
200 HD2 CD2 CE2 120.000 3.000
200 CD2 CE2 HE2 120.000 3.000
200 CD2 CE2 CZ 120.000 3.000
200 HE2 CE2 CZ 120.000 3.000
200 CE2 CZ CE1 120.000 3.000
200 CE2 CZ CL 120.000 3.000
200 CE1 CZ CL 120.000 3.000
200 CZ CE1 HE1 120.000 3.000
200 CZ CE1 CD1 120.000 3.000
200 HE1 CE1 CD1 120.000 3.000
200 CE1 CD1 HD1 120.000 3.000
200 CE1 CD1 CG 120.000 3.000
200 HD1 CD1 CG 120.000 3.000
200 CA C O 118.500 3.000
200 CA C OXT 118.500 3.000
200 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
200 var_1 HN2 N CA C 175.000 20.000 1
200 var_2 N CA CB CG -65.055 20.000 3
200 var_3 CA CB CG CD2 90.031 20.000 2
200 CONST_1 CB CG CD1 CE1 180.000 0.000 0
200 CONST_2 CB CG CD2 CE2 180.000 0.000 0
200 CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
200 CONST_4 CD2 CE2 CZ CL 180.000 0.000 0
200 CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
200 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
200 chir_01 CA N C CB 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
200 plan-1 N 0.020
200 plan-1 CA 0.020
200 plan-1 HN1 0.020
200 plan-1 HN2 0.020
200 plan-2 C 0.020
200 plan-2 CA 0.020
200 plan-2 O 0.020
200 plan-2 OXT 0.020
200 plan-3 CG 0.020
200 plan-3 CB 0.020
200 plan-3 CD1 0.020
200 plan-3 CD2 0.020
200 plan-3 CE1 0.020
200 plan-3 CE2 0.020
200 plan-3 CZ 0.020
200 plan-3 HD1 0.020
200 plan-3 HD2 0.020
200 plan-3 HE1 0.020
200 plan-3 HE2 0.020
200 plan-3 CL 0.020
# ------------------------------------------------------
|
