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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
PR3 PR3 'S,S-PROPYLTHIOCYSTEINE ' non-polymer 23 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PR3
#
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
PR3 O O O 0.000 0.000 0.000 0.000
PR3 C C C1 0.000 -1.081 0.241 0.480
PR3 HC H H 0.000 -1.181 0.373 1.544
PR3 CA C CH1 0.000 -2.291 0.355 -0.410
PR3 HA H H 0.000 -2.727 1.359 -0.308
PR3 N N NH2 0.000 -1.894 0.134 -1.807
PR3 H2 H H 0.000 -0.925 -0.047 -2.041
PR3 H H H 0.000 -2.587 0.162 -2.546
PR3 CB C CH2 0.000 -3.327 -0.694 -0.002
PR3 HB2 H H 0.000 -2.902 -1.692 -0.129
PR3 HB3 H H 0.000 -4.213 -0.594 -0.633
PR3 SG S S2 0.000 -3.786 -0.445 1.733
PR3 SD S S2 0.000 -4.994 1.199 1.551
PR3 CE C CH2 0.000 -6.596 0.388 1.300
PR3 HE2 H H 0.000 -6.553 -0.232 0.402
PR3 HE3 H H 0.000 -7.372 1.147 1.180
PR3 CZ C CH2 0.000 -6.920 -0.488 2.510
PR3 HZ2 H H 0.000 -6.962 0.134 3.407
PR3 HZ3 H H 0.000 -6.142 -1.244 2.629
PR3 CH C CH3 0.000 -8.271 -1.173 2.298
PR3 HH3 H H 0.000 -9.029 -0.440 2.182
PR3 HH2 H H 0.000 -8.233 -1.777 1.428
PR3 HH1 H H 0.000 -8.498 -1.780 3.137
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
PR3 O n/a C START
PR3 C O CA .
PR3 HC C . .
PR3 CA C CB .
PR3 HA CA . .
PR3 N CA H .
PR3 H2 N . .
PR3 H N . .
PR3 CB CA SG .
PR3 HB2 CB . .
PR3 HB3 CB . .
PR3 SG CB SD .
PR3 SD SG CE .
PR3 CE SD CZ .
PR3 HE2 CE . .
PR3 HE3 CE . .
PR3 CZ CE CH .
PR3 HZ2 CZ . .
PR3 HZ3 CZ . .
PR3 CH CZ HH1 .
PR3 HH3 CH . .
PR3 HH2 CH . .
PR3 HH1 CH . END
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
PR3 N CA single 1.450 0.020
PR3 H N single 1.010 0.020
PR3 H2 N single 1.010 0.020
PR3 CA C single 1.510 0.020
PR3 CB CA single 1.524 0.020
PR3 HA CA single 1.099 0.020
PR3 C O double 1.220 0.020
PR3 HC C single 1.077 0.020
PR3 SG CB single 1.762 0.020
PR3 HB2 CB single 1.092 0.020
PR3 HB3 CB single 1.092 0.020
PR3 SD SG single 2.000 0.020
PR3 CE SD single 1.762 0.020
PR3 CZ CE single 1.524 0.020
PR3 HE2 CE single 1.092 0.020
PR3 HE3 CE single 1.092 0.020
PR3 CH CZ single 1.513 0.020
PR3 HZ2 CZ single 1.092 0.020
PR3 HZ3 CZ single 1.092 0.020
PR3 HH1 CH single 1.059 0.020
PR3 HH2 CH single 1.059 0.020
PR3 HH3 CH 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
PR3 O C HC 123.000 3.000
PR3 O C CA 120.500 3.000
PR3 HC C CA 120.000 3.000
PR3 C CA HA 108.810 3.000
PR3 C CA N 109.470 3.000
PR3 C CA CB 109.470 3.000
PR3 HA CA N 109.470 3.000
PR3 HA CA CB 108.340 3.000
PR3 N CA CB 109.470 3.000
PR3 CA N H2 120.000 3.000
PR3 CA N H 120.000 3.000
PR3 H2 N H 120.000 3.000
PR3 CA CB HB2 109.470 3.000
PR3 CA CB HB3 109.470 3.000
PR3 CA CB SG 109.500 3.000
PR3 HB2 CB HB3 107.900 3.000
PR3 HB2 CB SG 109.500 3.000
PR3 HB3 CB SG 109.500 3.000
PR3 CB SG SD 100.020 3.000
PR3 SG SD CE 100.031 3.000
PR3 SD CE HE2 109.500 3.000
PR3 SD CE HE3 109.500 3.000
PR3 SD CE CZ 109.500 3.000
PR3 HE2 CE HE3 107.900 3.000
PR3 HE2 CE CZ 109.470 3.000
PR3 HE3 CE CZ 109.470 3.000
PR3 CE CZ HZ2 109.470 3.000
PR3 CE CZ HZ3 109.470 3.000
PR3 CE CZ CH 111.000 3.000
PR3 HZ2 CZ HZ3 107.900 3.000
PR3 HZ2 CZ CH 109.470 3.000
PR3 HZ3 CZ CH 109.470 3.000
PR3 CZ CH HH3 109.470 3.000
PR3 CZ CH HH2 109.470 3.000
PR3 CZ CH HH1 109.470 3.000
PR3 HH3 CH HH2 109.470 3.000
PR3 HH3 CH HH1 109.470 3.000
PR3 HH2 CH HH1 109.470 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
PR3 var_1 O C CA CB 120.061 20.000 1
PR3 var_2 C CA N H 179.141 20.000 1
PR3 var_3 C CA CB SG 58.597 20.000 3
PR3 var_4 CA CB SG SD 75.453 20.000 1
PR3 var_5 CB SG SD CE 89.992 20.000 1
PR3 var_6 SG SD CE CZ 60.022 20.000 1
PR3 var_7 SD CE CZ CH -179.967 20.000 3
PR3 var_8 CE CZ CH HH1 -179.985 20.000 3
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
PR3 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
PR3 plan-1 N 0.020
PR3 plan-1 CA 0.020
PR3 plan-1 H 0.020
PR3 plan-1 H2 0.020
PR3 plan-2 C 0.020
PR3 plan-2 CA 0.020
PR3 plan-2 O 0.020
PR3 plan-2 HC 0.020
# ------------------------------------------------------
|
