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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
MPP MPP '3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACI' non-polymer 28 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPP
#
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
MPP OT2 O OC -0.500 0.000 0.000 0.000
MPP C C C 0.000 -0.998 0.731 0.186
MPP OT1 O OC -0.500 -0.906 1.968 0.025
MPP CA C CH2 0.000 -2.311 0.121 0.603
MPP HA1 H H 0.000 -2.184 -0.400 1.554
MPP HA2 H H 0.000 -2.640 -0.588 -0.159
MPP CB C CH2 0.000 -3.359 1.224 0.761
MPP HB1 H H 0.000 -3.485 1.744 -0.191
MPP HB2 H H 0.000 -3.027 1.933 1.522
MPP CG C CR6 0.000 -4.672 0.614 1.179
MPP CD2 C CR16 0.000 -4.966 0.462 2.521
MPP HD2 H H 0.000 -4.251 0.781 3.270
MPP CE2 C CR16 0.000 -6.169 -0.097 2.909
MPP HE2 H H 0.000 -6.397 -0.215 3.961
MPP CZ C CR6 0.000 -7.083 -0.506 1.951
MPP OZA O O2 0.000 -8.268 -1.056 2.332
MPP CZA C CH3 0.000 -8.274 -1.077 3.760
MPP HZA3 H H 0.000 -7.460 -1.658 4.109
MPP HZA2 H H 0.000 -8.184 -0.088 4.129
MPP HZA1 H H 0.000 -9.182 -1.500 4.104
MPP CE1 C CR6 0.000 -6.785 -0.358 0.601
MPP CD1 C CR16 0.000 -5.579 0.208 0.219
MPP HD1 H H 0.000 -5.347 0.332 -0.831
MPP OEA O O2 0.000 -7.679 -0.758 -0.342
MPP CEA C CH3 0.000 -7.096 -0.466 -1.614
MPP HEA3 H H 0.000 -6.913 0.575 -1.689
MPP HEA2 H H 0.000 -6.182 -0.993 -1.714
MPP HEA1 H H 0.000 -7.760 -0.763 -2.384
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
MPP OT2 n/a C START
MPP C OT2 CA .
MPP OT1 C . .
MPP CA C CB .
MPP HA1 CA . .
MPP HA2 CA . .
MPP CB CA CG .
MPP HB1 CB . .
MPP HB2 CB . .
MPP CG CB CD2 .
MPP CD2 CG CE2 .
MPP HD2 CD2 . .
MPP CE2 CD2 CZ .
MPP HE2 CE2 . .
MPP CZ CE2 CE1 .
MPP OZA CZ CZA .
MPP CZA OZA HZA1 .
MPP HZA3 CZA . .
MPP HZA2 CZA . .
MPP HZA1 CZA . .
MPP CE1 CZ OEA .
MPP CD1 CE1 HD1 .
MPP HD1 CD1 . .
MPP OEA CE1 CEA .
MPP CEA OEA HEA1 .
MPP HEA3 CEA . .
MPP HEA2 CEA . .
MPP HEA1 CEA . END
MPP 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
MPP CA C single 1.510 0.020
MPP CB CA single 1.524 0.020
MPP HA1 CA single 1.092 0.020
MPP HA2 CA single 1.092 0.020
MPP OT1 C deloc 1.250 0.020
MPP C OT2 deloc 1.250 0.020
MPP CG CB single 1.511 0.020
MPP HB1 CB single 1.092 0.020
MPP HB2 CB single 1.092 0.020
MPP CG CD1 double 1.390 0.020
MPP CD2 CG single 1.390 0.020
MPP CD1 CE1 single 1.390 0.020
MPP HD1 CD1 single 1.083 0.020
MPP CE2 CD2 double 1.390 0.020
MPP HD2 CD2 single 1.083 0.020
MPP OEA CE1 single 1.370 0.020
MPP CE1 CZ double 1.487 0.020
MPP CEA OEA single 1.426 0.020
MPP HEA1 CEA single 1.059 0.020
MPP HEA2 CEA single 1.059 0.020
MPP HEA3 CEA single 1.059 0.020
MPP CZ CE2 single 1.390 0.020
MPP HE2 CE2 single 1.083 0.020
MPP OZA CZ single 1.370 0.020
MPP CZA OZA single 1.426 0.020
MPP HZA1 CZA single 1.059 0.020
MPP HZA2 CZA single 1.059 0.020
MPP HZA3 CZA 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
MPP OT2 C OT1 123.000 3.000
MPP OT2 C CA 118.500 3.000
MPP OT1 C CA 118.500 3.000
MPP C CA HA1 109.470 3.000
MPP C CA HA2 109.470 3.000
MPP C CA CB 109.470 3.000
MPP HA1 CA HA2 107.900 3.000
MPP HA1 CA CB 109.470 3.000
MPP HA2 CA CB 109.470 3.000
MPP CA CB HB1 109.470 3.000
MPP CA CB HB2 109.470 3.000
MPP CA CB CG 109.470 3.000
MPP HB1 CB HB2 107.900 3.000
MPP HB1 CB CG 109.470 3.000
MPP HB2 CB CG 109.470 3.000
MPP CB CG CD2 120.000 3.000
MPP CB CG CD1 120.000 3.000
MPP CD2 CG CD1 120.000 3.000
MPP CG CD2 HD2 120.000 3.000
MPP CG CD2 CE2 120.000 3.000
MPP HD2 CD2 CE2 120.000 3.000
MPP CD2 CE2 HE2 120.000 3.000
MPP CD2 CE2 CZ 120.000 3.000
MPP HE2 CE2 CZ 120.000 3.000
MPP CE2 CZ OZA 120.000 3.000
MPP CE2 CZ CE1 120.000 3.000
MPP OZA CZ CE1 120.000 3.000
MPP CZ OZA CZA 120.000 3.000
MPP OZA CZA HZA3 109.470 3.000
MPP OZA CZA HZA2 109.470 3.000
MPP OZA CZA HZA1 109.470 3.000
MPP HZA3 CZA HZA2 109.470 3.000
MPP HZA3 CZA HZA1 109.470 3.000
MPP HZA2 CZA HZA1 109.470 3.000
MPP CZ CE1 CD1 120.000 3.000
MPP CZ CE1 OEA 120.000 3.000
MPP CD1 CE1 OEA 120.000 3.000
MPP CE1 CD1 HD1 120.000 3.000
MPP CE1 CD1 CG 120.000 3.000
MPP HD1 CD1 CG 120.000 3.000
MPP CE1 OEA CEA 120.000 3.000
MPP OEA CEA HEA3 109.470 3.000
MPP OEA CEA HEA2 109.470 3.000
MPP OEA CEA HEA1 109.470 3.000
MPP HEA3 CEA HEA2 109.470 3.000
MPP HEA3 CEA HEA1 109.470 3.000
MPP HEA2 CEA HEA1 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
MPP var_1 OT2 C CA CB -179.987 20.000 3
MPP var_2 C CA CB CG -179.960 20.000 3
MPP var_3 CA CB CG CD2 89.972 20.000 2
MPP CONST_1 CB CG CD1 CE1 180.000 0.000 0
MPP CONST_2 CB CG CD2 CE2 180.000 0.000 0
MPP CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
MPP CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
MPP var_4 CE2 CZ OZA CZA -0.018 20.000 1
MPP var_5 CZ OZA CZA HZA1 -179.969 20.000 1
MPP CONST_5 CE2 CZ CE1 OEA 180.000 0.000 0
MPP CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
MPP var_6 CZ CE1 OEA CEA 179.416 20.000 1
MPP var_7 CE1 OEA CEA HEA1 179.922 20.000 1
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
MPP plan-1 C 0.020
MPP plan-1 CA 0.020
MPP plan-1 OT1 0.020
MPP plan-1 OT2 0.020
MPP plan-2 CG 0.020
MPP plan-2 CB 0.020
MPP plan-2 CD1 0.020
MPP plan-2 CD2 0.020
MPP plan-2 CE1 0.020
MPP plan-2 CE2 0.020
MPP plan-2 CZ 0.020
MPP plan-2 HD1 0.020
MPP plan-2 HD2 0.020
MPP plan-2 OEA 0.020
MPP plan-2 HE2 0.020
MPP plan-2 OZA 0.020
# ------------------------------------------------------
|
