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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
DPL DPL '4-OXOPROLINE ' P-peptide 15 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPL
#
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
DPL OXT O OC -0.500 0.000 0.000 0.000
DPL C C C 0.000 -0.936 0.564 0.609
DPL O O OC -0.500 -1.977 -0.014 0.992
DPL CA C CH1 0.000 -0.633 2.017 0.816
DPL HA H H 0.000 -0.498 2.509 -0.158
DPL CB C CH2 0.000 0.599 2.245 1.679
DPL HB2 H H 0.000 1.137 3.163 1.436
DPL HB3 H H 0.000 1.296 1.404 1.674
DPL CG C C 0.000 -0.023 2.372 3.037
DPL OG1 O O 0.000 0.611 2.412 4.083
DPL CD C CH2 0.000 -1.521 2.433 2.957
DPL HD3 H H 0.000 -1.937 3.275 3.515
DPL HD2 H H 0.000 -1.997 1.508 3.288
DPL N N NH1 0.000 -1.768 2.626 1.523
DPL H H H 0.000 -2.564 3.087 1.105
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
DPL OXT n/a C START
DPL C OXT CA .
DPL O C . .
DPL CA C CB .
DPL HA CA . .
DPL CB CA CG .
DPL HB2 CB . .
DPL HB3 CB . .
DPL CG CB CD .
DPL OG1 CG . .
DPL CD CG N .
DPL HD3 CD . .
DPL HD2 CD . .
DPL N CD H .
DPL H N . END
DPL N CA . 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
DPL N CA single 1.450 0.020
DPL N CD single 1.450 0.020
DPL H N single 1.010 0.020
DPL CA C single 1.500 0.020
DPL CB CA single 1.524 0.020
DPL HA CA single 1.099 0.020
DPL O C deloc 1.250 0.020
DPL C OXT deloc 1.250 0.020
DPL CG CB single 1.510 0.020
DPL HB2 CB single 1.092 0.020
DPL HB3 CB single 1.092 0.020
DPL CD CG single 1.510 0.020
DPL OG1 CG double 1.220 0.020
DPL HD3 CD single 1.092 0.020
DPL HD2 CD 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
DPL OXT C O 123.000 3.000
DPL OXT C CA 118.500 3.000
DPL O C CA 118.500 3.000
DPL C CA HA 108.810 3.000
DPL C CA CB 109.470 3.000
DPL C CA N 111.600 3.000
DPL HA CA CB 108.340 3.000
DPL HA CA N 108.550 3.000
DPL CB CA N 110.000 3.000
DPL CA CB HB2 109.470 3.000
DPL CA CB HB3 109.470 3.000
DPL CA CB CG 109.470 3.000
DPL HB2 CB HB3 107.900 3.000
DPL HB2 CB CG 109.470 3.000
DPL HB3 CB CG 109.470 3.000
DPL CB CG OG1 120.500 3.000
DPL CB CG CD 120.000 3.000
DPL OG1 CG CD 120.500 3.000
DPL CG CD HD3 109.470 3.000
DPL CG CD HD2 109.470 3.000
DPL CG CD N 111.600 3.000
DPL HD3 CD HD2 107.900 3.000
DPL HD3 CD N 109.470 3.000
DPL HD2 CD N 109.470 3.000
DPL CD N H 118.500 3.000
DPL CD N CA 120.000 3.000
DPL 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
DPL var_1 OXT C CA CB -62.484 20.000 3
DPL var_2 C CA CB CG -90.000 20.000 3
DPL var_3 CA CB CG CD 0.000 20.000 3
DPL var_4 CB CG CD N 0.000 20.000 3
DPL var_5 CG CD N CA 30.000 20.000 3
DPL var_6 CD N CA C 90.000 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
DPL 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
DPL plan-1 N 0.020
DPL plan-1 CA 0.020
DPL plan-1 CD 0.020
DPL plan-1 H 0.020
DPL plan-2 C 0.020
DPL plan-2 CA 0.020
DPL plan-2 O 0.020
DPL plan-2 OXT 0.020
DPL plan-3 CG 0.020
DPL plan-3 CB 0.020
DPL plan-3 CD 0.020
DPL plan-3 OG1 0.020
# ------------------------------------------------------
|
