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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
PR9 PR9 'D-PROLINAMIDE ' non-polymer 18 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PR9
#
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
PR9 O O O 0.000 0.000 0.000 0.000
PR9 C C C 0.000 -0.678 0.743 0.677
PR9 NXT N NH2 0.000 -0.120 1.826 1.253
PR9 HXT2 H H 0.000 -0.683 2.450 1.819
PR9 HXT1 H H 0.000 0.864 2.024 1.122
PR9 CA C CH1 0.000 -2.142 0.451 0.880
PR9 HA H H 0.000 -2.423 0.648 1.924
PR9 CB C CH2 0.000 -2.988 1.325 -0.065
PR9 HB1C H H 0.000 -2.360 1.947 -0.706
PR9 HB2C H H 0.000 -3.681 1.961 0.490
PR9 CG C CH2 0.000 -3.785 0.326 -0.934
PR9 HG1C H H 0.000 -3.302 0.126 -1.892
PR9 HG2C H H 0.000 -4.814 0.648 -1.106
PR9 CD C CH2 0.000 -3.782 -0.962 -0.073
PR9 HD1C H H 0.000 -3.911 -1.865 -0.673
PR9 HD2C H H 0.000 -4.538 -0.939 0.715
PR9 N N NH1 0.000 -2.427 -0.960 0.537
PR9 H H H 0.000 -1.825 -1.757 0.688
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
PR9 O n/a C START
PR9 C O CA .
PR9 NXT C HXT1 .
PR9 HXT2 NXT . .
PR9 HXT1 NXT . .
PR9 CA C CB .
PR9 HA CA . .
PR9 CB CA CG .
PR9 HB1C CB . .
PR9 HB2C CB . .
PR9 CG CB CD .
PR9 HG1C CG . .
PR9 HG2C CG . .
PR9 CD CG N .
PR9 HD1C CD . .
PR9 HD2C CD . .
PR9 N CD H .
PR9 H N . END
PR9 CA N . 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
PR9 CA N single 1.450 0.020
PR9 N CD single 1.450 0.020
PR9 CB CA single 1.524 0.020
PR9 CA C single 1.500 0.020
PR9 CG CB single 1.524 0.020
PR9 CD CG single 1.524 0.020
PR9 C O double 1.220 0.020
PR9 NXT C single 1.332 0.020
PR9 H N single 1.010 0.020
PR9 HA CA single 1.099 0.020
PR9 HD1C CD single 1.092 0.020
PR9 HD2C CD single 1.092 0.020
PR9 HB1C CB single 1.092 0.020
PR9 HB2C CB single 1.092 0.020
PR9 HG1C CG single 1.092 0.020
PR9 HG2C CG single 1.092 0.020
PR9 HXT1 NXT single 1.010 0.020
PR9 HXT2 NXT 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
PR9 O C NXT 123.000 3.000
PR9 O C CA 120.500 3.000
PR9 NXT C CA 120.000 3.000
PR9 C NXT HXT2 120.000 3.000
PR9 C NXT HXT1 120.000 3.000
PR9 HXT2 NXT HXT1 120.000 3.000
PR9 C CA HA 108.810 3.000
PR9 C CA CB 109.470 3.000
PR9 C CA N 111.600 3.000
PR9 HA CA CB 108.340 3.000
PR9 HA CA N 108.550 3.000
PR9 CB CA N 110.000 3.000
PR9 CA CB HB1C 109.470 3.000
PR9 CA CB HB2C 109.470 3.000
PR9 CA CB CG 111.000 3.000
PR9 HB1C CB HB2C 107.900 3.000
PR9 HB1C CB CG 109.470 3.000
PR9 HB2C CB CG 109.470 3.000
PR9 CB CG HG1C 109.470 3.000
PR9 CB CG HG2C 109.470 3.000
PR9 CB CG CD 111.000 3.000
PR9 HG1C CG HG2C 107.900 3.000
PR9 HG1C CG CD 109.470 3.000
PR9 HG2C CG CD 109.470 3.000
PR9 CG CD HD1C 109.470 3.000
PR9 CG CD HD2C 109.470 3.000
PR9 CG CD N 112.000 3.000
PR9 HD1C CD HD2C 107.900 3.000
PR9 HD1C CD N 109.470 3.000
PR9 HD2C CD N 109.470 3.000
PR9 CD N H 118.500 3.000
PR9 CD N CA 120.000 3.000
PR9 H N CA 118.500 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
PR9 CONST_1 O C NXT HXT1 0.000 0.000 0
PR9 var_1 O C CA CB -100.009 20.000 3
PR9 var_2 C CA N CD -150.000 20.000 3
PR9 var_3 C CA CB CG 120.000 20.000 3
PR9 var_4 CA CB CG CD 30.000 20.000 3
PR9 var_5 CB CG CD N -30.000 20.000 3
PR9 var_6 CG CD N CA 30.000 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
PR9 chir_01 CA C N 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
PR9 plan-1 C 0.020
PR9 plan-1 O 0.020
PR9 plan-1 CA 0.020
PR9 plan-1 NXT 0.020
PR9 plan-1 HXT2 0.020
PR9 plan-1 HXT1 0.020
PR9 plan-2 NXT 0.020
PR9 plan-2 C 0.020
PR9 plan-2 HXT1 0.020
PR9 plan-2 HXT2 0.020
PR9 plan-3 N 0.020
PR9 plan-3 CA 0.020
PR9 plan-3 CD 0.020
PR9 plan-3 H 0.020
# ------------------------------------------------------
|
