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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
PCS PCS 'PHENYLALANYLMETHYLCHLORIDE ' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCS
#
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
PCS CL1 CL CL 0.000 0.000 0.000 0.000
PCS CT C CH2 0.000 -1.743 0.415 0.200
PCS HT1 H H 0.000 -1.834 1.454 0.523
PCS HT2 H H 0.000 -2.187 -0.240 0.953
PCS C C C 0.000 -2.458 0.230 -1.113
PCS O O O 0.000 -1.847 -0.143 -2.085
PCS CA C CH1 0.000 -3.934 0.513 -1.212
PCS HA H H 0.000 -4.207 1.298 -0.493
PCS N N NH2 0.000 -4.254 0.964 -2.574
PCS H2 H H 0.000 -4.662 1.878 -2.728
PCS H H H 0.000 -4.069 0.363 -3.369
PCS CB C CH2 0.000 -4.720 -0.760 -0.900
PCS HB2 H H 0.000 -4.480 -1.096 0.112
PCS HB3 H H 0.000 -4.448 -1.540 -1.614
PCS CG C CR6 0.000 -6.196 -0.477 -1.000
PCS CD2 C CR16 0.000 -6.896 -0.054 0.114
PCS HD2 H H 0.000 -6.385 0.069 1.061
PCS CE2 C CR16 0.000 -8.250 0.210 0.021
PCS HE2 H H 0.000 -8.797 0.550 0.892
PCS CZ C CR16 0.000 -8.905 0.042 -1.184
PCS HZ H H 0.000 -9.967 0.245 -1.256
PCS CE1 C CR16 0.000 -8.207 -0.387 -2.297
PCS HE1 H H 0.000 -8.721 -0.519 -3.241
PCS CD1 C CR16 0.000 -6.852 -0.646 -2.204
PCS HD1 H H 0.000 -6.305 -0.983 -3.076
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
PCS CL1 n/a CT START
PCS CT CL1 C .
PCS HT1 CT . .
PCS HT2 CT . .
PCS C CT CA .
PCS O C . .
PCS CA C CB .
PCS HA CA . .
PCS N CA H .
PCS H2 N . .
PCS H N . .
PCS CB CA CG .
PCS HB2 CB . .
PCS HB3 CB . .
PCS CG CB CD2 .
PCS CD2 CG CE2 .
PCS HD2 CD2 . .
PCS CE2 CD2 CZ .
PCS HE2 CE2 . .
PCS CZ CE2 CE1 .
PCS HZ CZ . .
PCS CE1 CZ CD1 .
PCS HE1 CE1 . .
PCS CD1 CE1 HD1 .
PCS HD1 CD1 . END
PCS CD1 CG . 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
PCS N CA single 1.450 0.020
PCS H N single 1.010 0.020
PCS H2 N single 1.010 0.020
PCS CA C single 1.500 0.020
PCS CB CA single 1.524 0.020
PCS HA CA single 1.099 0.020
PCS O C double 1.220 0.020
PCS C CT single 1.510 0.020
PCS CG CB single 1.511 0.020
PCS HB2 CB single 1.092 0.020
PCS HB3 CB single 1.092 0.020
PCS CD1 CG double 1.390 0.020
PCS CD1 CE1 single 1.390 0.020
PCS HD1 CD1 single 1.083 0.020
PCS CD2 CG single 1.390 0.020
PCS CE2 CD2 double 1.390 0.020
PCS HD2 CD2 single 1.083 0.020
PCS CZ CE2 single 1.390 0.020
PCS HE2 CE2 single 1.083 0.020
PCS CE1 CZ double 1.390 0.020
PCS HZ CZ single 1.083 0.020
PCS HE1 CE1 single 1.083 0.020
PCS CT CL1 single 1.790 0.020
PCS HT1 CT single 1.092 0.020
PCS HT2 CT single 1.092 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
PCS CL1 CT HT1 109.500 3.000
PCS CL1 CT HT2 109.500 3.000
PCS CL1 CT C 109.500 3.000
PCS HT1 CT HT2 107.900 3.000
PCS HT1 CT C 109.470 3.000
PCS HT2 CT C 109.470 3.000
PCS CT C O 120.500 3.000
PCS CT C CA 120.000 3.000
PCS O C CA 120.500 3.000
PCS C CA HA 108.810 3.000
PCS C CA N 109.470 3.000
PCS C CA CB 109.470 3.000
PCS HA CA N 109.470 3.000
PCS HA CA CB 108.340 3.000
PCS N CA CB 109.470 3.000
PCS CA N H2 120.000 3.000
PCS CA N H 120.000 3.000
PCS H2 N H 120.000 3.000
PCS CA CB HB2 109.470 3.000
PCS CA CB HB3 109.470 3.000
PCS CA CB CG 109.470 3.000
PCS HB2 CB HB3 107.900 3.000
PCS HB2 CB CG 109.470 3.000
PCS HB3 CB CG 109.470 3.000
PCS CB CG CD2 120.000 3.000
PCS CB CG CD1 120.000 3.000
PCS CD2 CG CD1 120.000 3.000
PCS CG CD2 HD2 120.000 3.000
PCS CG CD2 CE2 120.000 3.000
PCS HD2 CD2 CE2 120.000 3.000
PCS CD2 CE2 HE2 120.000 3.000
PCS CD2 CE2 CZ 120.000 3.000
PCS HE2 CE2 CZ 120.000 3.000
PCS CE2 CZ HZ 120.000 3.000
PCS CE2 CZ CE1 120.000 3.000
PCS HZ CZ CE1 120.000 3.000
PCS CZ CE1 HE1 120.000 3.000
PCS CZ CE1 CD1 120.000 3.000
PCS HE1 CE1 CD1 120.000 3.000
PCS CE1 CD1 HD1 120.000 3.000
PCS CE1 CD1 CG 120.000 3.000
PCS 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
PCS var_1 CL1 CT C CA -179.964 20.000 3
PCS var_2 CT C CA CB -90.078 20.000 3
PCS var_3 C CA N H 60.025 20.000 1
PCS var_4 C CA CB CG -179.961 20.000 3
PCS var_5 CA CB CG CD2 -90.303 20.000 2
PCS CONST_1 CB CG CD2 CE2 180.000 0.000 0
PCS CONST_2 CG CD2 CE2 CZ 0.000 0.000 0
PCS CONST_3 CD2 CE2 CZ CE1 0.000 0.000 0
PCS CONST_4 CE2 CZ CE1 CD1 0.000 0.000 0
PCS CONST_5 CZ CE1 CD1 CG 0.000 0.000 0
PCS CONST_6 CE1 CD1 CG CB 180.000 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
PCS 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
PCS plan-1 N 0.020
PCS plan-1 CA 0.020
PCS plan-1 H 0.020
PCS plan-1 H2 0.020
PCS plan-2 C 0.020
PCS plan-2 CA 0.020
PCS plan-2 O 0.020
PCS plan-2 CT 0.020
PCS plan-3 CD1 0.020
PCS plan-3 CG 0.020
PCS plan-3 CE1 0.020
PCS plan-3 HD1 0.020
PCS plan-3 CD2 0.020
PCS plan-3 CE2 0.020
PCS plan-3 CZ 0.020
PCS plan-3 CB 0.020
PCS plan-3 HD2 0.020
PCS plan-3 HE2 0.020
PCS plan-3 HZ 0.020
PCS plan-3 HE1 0.020
# ------------------------------------------------------
|
