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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
CPM CPM 'S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIM' non-polymer 31 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPM
#
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
CPM OXT O OC -0.500 0.000 0.000 0.000
CPM C C C 0.000 -1.130 -0.268 -0.464
CPM O O OC -0.500 -1.254 -1.162 -1.331
CPM CA C CH1 0.000 -2.342 0.485 0.020
CPM HA H H 0.000 -2.031 1.461 0.419
CPM CA1 C CH2 0.000 -3.310 0.696 -1.145
CPM HA11 H H 0.000 -3.702 -0.270 -1.470
CPM HA12 H H 0.000 -2.782 1.171 -1.974
CPM S S ST 0.000 -4.679 1.757 -0.610
CPM CM C CH3 0.000 -5.695 2.204 -2.045
CPM HM3 H H 0.000 -5.119 2.732 -2.776
CPM HM2 H H 0.000 -6.102 1.334 -2.516
CPM HM1 H H 0.000 -6.512 2.833 -1.758
CPM N2 N N 0.000 -5.517 1.025 0.386
CPM HN2 H H 0.000 -5.937 0.212 0.137
CPM N1 N N 0.000 -4.131 2.997 0.017
CPM HN1 H H 0.000 -3.553 3.560 -0.484
CPM CB C CH2 0.000 -3.035 -0.319 1.120
CPM HB1 H H 0.000 -3.344 -1.288 0.723
CPM HB2 H H 0.000 -3.915 0.226 1.470
CPM CG C CR6 0.000 -2.081 -0.525 2.269
CPM CD2 C CR16 0.000 -1.266 -1.641 2.297
CPM HD2 H H 0.000 -1.316 -2.368 1.496
CPM CE2 C CR16 0.000 -0.387 -1.829 3.347
CPM HE2 H H 0.000 0.258 -2.698 3.364
CPM CZ C CR16 0.000 -0.332 -0.907 4.374
CPM HZ H H 0.000 0.354 -1.057 5.199
CPM CE1 C CR16 0.000 -1.152 0.205 4.349
CPM HE1 H H 0.000 -1.109 0.928 5.155
CPM CD1 C CR16 0.000 -2.027 0.395 3.297
CPM HD1 H H 0.000 -2.670 1.266 3.278
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
CPM OXT n/a C START
CPM C OXT CA .
CPM O C . .
CPM CA C CB .
CPM HA CA . .
CPM CA1 CA S .
CPM HA11 CA1 . .
CPM HA12 CA1 . .
CPM S CA1 N1 .
CPM CM S HM1 .
CPM HM3 CM . .
CPM HM2 CM . .
CPM HM1 CM . .
CPM N2 S HN2 .
CPM HN2 N2 . .
CPM N1 S HN1 .
CPM HN1 N1 . .
CPM CB CA CG .
CPM HB1 CB . .
CPM HB2 CB . .
CPM CG CB CD2 .
CPM CD2 CG CE2 .
CPM HD2 CD2 . .
CPM CE2 CD2 CZ .
CPM HE2 CE2 . .
CPM CZ CE2 CE1 .
CPM HZ CZ . .
CPM CE1 CZ CD1 .
CPM HE1 CE1 . .
CPM CD1 CE1 HD1 .
CPM HD1 CD1 . END
CPM 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
CPM CA1 CA single 1.524 0.020
CPM S CA1 single 1.662 0.020
CPM HA11 CA1 single 1.092 0.020
CPM HA12 CA1 single 1.092 0.020
CPM CA C single 1.500 0.020
CPM CB CA single 1.524 0.020
CPM HA CA single 1.099 0.020
CPM O C deloc 1.250 0.020
CPM C OXT deloc 1.250 0.020
CPM CG CB single 1.511 0.020
CPM HB1 CB single 1.092 0.020
CPM HB2 CB single 1.092 0.020
CPM CG CD1 double 1.390 0.020
CPM CD2 CG single 1.390 0.020
CPM CD1 CE1 single 1.390 0.020
CPM HD1 CD1 single 1.083 0.020
CPM CE2 CD2 double 1.390 0.020
CPM HD2 CD2 single 1.083 0.020
CPM CE1 CZ double 1.390 0.020
CPM HE1 CE1 single 1.083 0.020
CPM CZ CE2 single 1.390 0.020
CPM HE2 CE2 single 1.083 0.020
CPM HZ CZ single 1.083 0.020
CPM N1 S double 1.520 0.020
CPM N2 S double 1.520 0.020
CPM CM S single 1.662 0.020
CPM HN1 N1 single 0.954 0.020
CPM HN2 N2 single 0.954 0.020
CPM HM1 CM single 1.059 0.020
CPM HM2 CM single 1.059 0.020
CPM 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
CPM OXT C O 123.000 3.000
CPM OXT C CA 118.500 3.000
CPM O C CA 118.500 3.000
CPM C CA HA 108.810 3.000
CPM C CA CA1 109.470 3.000
CPM C CA CB 109.470 3.000
CPM HA CA CA1 108.340 3.000
CPM HA CA CB 108.340 3.000
CPM CA1 CA CB 109.470 3.000
CPM CA CA1 HA11 109.470 3.000
CPM CA CA1 HA12 109.470 3.000
CPM CA CA1 S 109.500 3.000
CPM HA11 CA1 HA12 107.900 3.000
CPM HA11 CA1 S 109.500 3.000
CPM HA12 CA1 S 109.500 3.000
CPM CA1 S CM 109.500 3.000
CPM CA1 S N2 109.500 3.000
CPM CA1 S N1 109.500 3.000
CPM CM S N2 109.500 3.000
CPM CM S N1 109.500 3.000
CPM N2 S N1 109.500 3.000
CPM S CM HM3 109.500 3.000
CPM S CM HM2 109.500 3.000
CPM S CM HM1 109.500 3.000
CPM HM3 CM HM2 109.470 3.000
CPM HM3 CM HM1 109.470 3.000
CPM HM2 CM HM1 109.470 3.000
CPM S N2 HN2 120.000 3.000
CPM S N1 HN1 120.000 3.000
CPM CA CB HB1 109.470 3.000
CPM CA CB HB2 109.470 3.000
CPM CA CB CG 109.470 3.000
CPM HB1 CB HB2 107.900 3.000
CPM HB1 CB CG 109.470 3.000
CPM HB2 CB CG 109.470 3.000
CPM CB CG CD2 120.000 3.000
CPM CB CG CD1 120.000 3.000
CPM CD2 CG CD1 120.000 3.000
CPM CG CD2 HD2 120.000 3.000
CPM CG CD2 CE2 120.000 3.000
CPM HD2 CD2 CE2 120.000 3.000
CPM CD2 CE2 HE2 120.000 3.000
CPM CD2 CE2 CZ 120.000 3.000
CPM HE2 CE2 CZ 120.000 3.000
CPM CE2 CZ HZ 120.000 3.000
CPM CE2 CZ CE1 120.000 3.000
CPM HZ CZ CE1 120.000 3.000
CPM CZ CE1 HE1 120.000 3.000
CPM CZ CE1 CD1 120.000 3.000
CPM HE1 CE1 CD1 120.000 3.000
CPM CE1 CD1 HD1 120.000 3.000
CPM CE1 CD1 CG 120.000 3.000
CPM 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
CPM var_1 OXT C CA CB -96.242 20.000 3
CPM var_2 C CA CA1 S -173.801 20.000 3
CPM var_3 CA CA1 S N1 51.879 20.000 1
CPM var_4 CA1 S CM HM1 -179.957 20.000 1
CPM var_5 CA1 S N2 HN2 -60.038 20.000 1
CPM var_6 CA1 S N1 HN1 58.207 20.000 1
CPM var_7 C CA CB CG 60.059 20.000 3
CPM var_8 CA CB CG CD2 -90.351 20.000 2
CPM CONST_1 CB CG CD1 CE1 180.000 0.000 0
CPM CONST_2 CB CG CD2 CE2 180.000 0.000 0
CPM CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
CPM CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
CPM CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
CPM 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
CPM chir_01 CA CA1 C CB positiv
CPM chir_02 S CA1 N1 N2 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
CPM plan-1 C 0.020
CPM plan-1 CA 0.020
CPM plan-1 O 0.020
CPM plan-1 OXT 0.020
CPM plan-2 CG 0.020
CPM plan-2 CB 0.020
CPM plan-2 CD1 0.020
CPM plan-2 CD2 0.020
CPM plan-2 CE1 0.020
CPM plan-2 CE2 0.020
CPM plan-2 CZ 0.020
CPM plan-2 HD1 0.020
CPM plan-2 HD2 0.020
CPM plan-2 HE1 0.020
CPM plan-2 HE2 0.020
CPM plan-2 HZ 0.020
CPM plan-3 N1 0.020
CPM plan-3 S 0.020
CPM plan-3 HN1 0.020
CPM plan-4 N2 0.020
CPM plan-4 S 0.020
CPM plan-4 HN2 0.020
# ------------------------------------------------------
|
