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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
DPP DPP 'DIAMMINOPROPANOIC ACID ' peptide 14 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPP
#
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
DPP N N NH2 0.000 0.000 0.000 0.000
DPP HN1 H H 0.000 0.473 0.274 -0.853
DPP HN2 H H 0.000 0.537 -0.111 0.852
DPP CA C CH1 0.000 -1.450 -0.235 0.001
DPP HA H H 0.000 -1.650 -1.294 0.220
DPP CB C CH2 0.000 -2.106 0.639 1.071
DPP HB2 H H 0.000 -3.184 0.466 1.071
DPP HB3 H H 0.000 -1.908 1.691 0.852
DPP NG N NH2 0.000 -1.553 0.299 2.390
DPP HNG2 H H 0.000 -0.903 -0.472 2.488
DPP HNG1 H H 0.000 -1.818 0.833 3.209
DPP C C C 0.000 -2.015 0.115 -1.349
DPP O O OC -0.500 -1.476 1.005 -2.044
DPP OXT O OC -0.500 -3.026 -0.485 -1.778
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
DPP N n/a CA START
DPP HN1 N . .
DPP HN2 N . .
DPP CA N C .
DPP HA CA . .
DPP CB CA NG .
DPP HB2 CB . .
DPP HB3 CB . .
DPP NG CB HNG1 .
DPP HNG2 NG . .
DPP HNG1 NG . .
DPP C CA . END
DPP O C . .
DPP OXT C . .
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
DPP CA N single 1.450 0.020
DPP C CA single 1.500 0.020
DPP CB CA single 1.524 0.020
DPP HA CA single 1.099 0.020
DPP O C deloc 1.250 0.020
DPP OXT C deloc 1.250 0.020
DPP NG CB single 1.450 0.020
DPP HB2 CB single 1.092 0.020
DPP HB3 CB single 1.092 0.020
DPP HN1 N single 1.010 0.020
DPP HN2 N single 1.010 0.020
DPP HNG1 NG single 1.010 0.020
DPP HNG2 NG 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
DPP HN1 N HN2 120.000 3.000
DPP HN1 N CA 120.000 3.000
DPP HN2 N CA 120.000 3.000
DPP N CA HA 109.470 3.000
DPP N CA CB 109.470 3.000
DPP N CA C 109.470 3.000
DPP HA CA CB 108.340 3.000
DPP HA CA C 108.810 3.000
DPP CB CA C 109.470 3.000
DPP CA CB HB2 109.470 3.000
DPP CA CB HB3 109.470 3.000
DPP CA CB NG 109.470 3.000
DPP HB2 CB HB3 107.900 3.000
DPP HB2 CB NG 109.470 3.000
DPP HB3 CB NG 109.470 3.000
DPP CB NG HNG2 120.000 3.000
DPP CB NG HNG1 120.000 3.000
DPP HNG2 NG HNG1 120.000 3.000
DPP CA C O 118.500 3.000
DPP CA C OXT 118.500 3.000
DPP O C OXT 123.000 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
DPP var_1 HN2 N CA C 175.000 20.000 1
DPP var_2 N CA CB NG -60.013 20.000 3
DPP var_3 CA CB NG HNG1 175.000 20.000 1
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
DPP 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
DPP plan-1 N 0.020
DPP plan-1 CA 0.020
DPP plan-1 HN1 0.020
DPP plan-1 HN2 0.020
DPP plan-2 C 0.020
DPP plan-2 CA 0.020
DPP plan-2 O 0.020
DPP plan-2 OXT 0.020
DPP plan-3 NG 0.020
DPP plan-3 CB 0.020
DPP plan-3 HNG1 0.020
DPP plan-3 HNG2 0.020
# ------------------------------------------------------
|
