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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
MPQ MPQ 'N-METHYL-ALPHA-PHENYL-GLYCINE ' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPQ
#
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
MPQ OXT O OC -0.500 0.000 0.000 0.000
MPQ C C C 0.000 -1.163 -0.042 0.459
MPQ O O OC -0.500 -1.353 0.058 1.691
MPQ CA C CH1 0.000 -2.335 -0.212 -0.474
MPQ HA1 H H 0.000 -2.042 -0.849 -1.319
MPQ N N NH1 0.000 -3.449 -0.840 0.250
MPQ H H H 0.000 -4.200 -0.333 0.696
MPQ CM C CH3 0.000 -3.324 -2.304 0.240
MPQ HM3 H H 0.000 -2.379 -2.585 0.632
MPQ HM2 H H 0.000 -4.091 -2.733 0.834
MPQ HM1 H H 0.000 -3.410 -2.663 -0.755
MPQ CG C CR6 0.000 -2.768 1.138 -0.987
MPQ CD2 C CR16 0.000 -3.461 2.002 -0.161
MPQ HD21 H H 0.000 -3.693 1.710 0.855
MPQ CE2 C CR16 0.000 -3.858 3.240 -0.633
MPQ HE21 H H 0.000 -4.401 3.918 0.015
MPQ CZ C CR16 0.000 -3.562 3.612 -1.931
MPQ HZ1 H H 0.000 -3.869 4.583 -2.300
MPQ CE1 C CR16 0.000 -2.873 2.745 -2.758
MPQ HE11 H H 0.000 -2.644 3.035 -3.777
MPQ CD1 C CR16 0.000 -2.476 1.508 -2.287
MPQ HD11 H H 0.000 -1.937 0.829 -2.935
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
MPQ OXT n/a C START
MPQ C OXT CA .
MPQ O C . .
MPQ CA C CG .
MPQ HA1 CA . .
MPQ N CA CM .
MPQ H N . .
MPQ CM N HM1 .
MPQ HM3 CM . .
MPQ HM2 CM . .
MPQ HM1 CM . .
MPQ CG CA CD2 .
MPQ CD2 CG CE2 .
MPQ HD21 CD2 . .
MPQ CE2 CD2 CZ .
MPQ HE21 CE2 . .
MPQ CZ CE2 CE1 .
MPQ HZ1 CZ . .
MPQ CE1 CZ CD1 .
MPQ HE11 CE1 . .
MPQ CD1 CE1 HD11 .
MPQ HD11 CD1 . END
MPQ 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
MPQ CM N single 1.450 0.020
MPQ N CA single 1.450 0.020
MPQ H N single 1.010 0.020
MPQ HM1 CM single 1.059 0.020
MPQ HM2 CM single 1.059 0.020
MPQ HM3 CM single 1.059 0.020
MPQ CG CA single 1.480 0.020
MPQ CA C single 1.500 0.020
MPQ HA1 CA single 1.099 0.020
MPQ CG CD1 double 1.390 0.020
MPQ CD2 CG single 1.390 0.020
MPQ CD1 CE1 single 1.390 0.020
MPQ HD11 CD1 single 1.083 0.020
MPQ CE2 CD2 double 1.390 0.020
MPQ HD21 CD2 single 1.083 0.020
MPQ CE1 CZ double 1.390 0.020
MPQ HE11 CE1 single 1.083 0.020
MPQ CZ CE2 single 1.390 0.020
MPQ HE21 CE2 single 1.083 0.020
MPQ HZ1 CZ single 1.083 0.020
MPQ O C deloc 1.250 0.020
MPQ C OXT deloc 1.250 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
MPQ OXT C O 123.000 3.000
MPQ OXT C CA 118.500 3.000
MPQ O C CA 118.500 3.000
MPQ C CA HA1 108.810 3.000
MPQ C CA N 111.600 3.000
MPQ C CA CG 109.500 3.000
MPQ HA1 CA N 108.550 3.000
MPQ HA1 CA CG 109.470 3.000
MPQ N CA CG 109.470 3.000
MPQ CA N H 118.500 3.000
MPQ CA N CM 120.000 3.000
MPQ H N CM 118.500 3.000
MPQ N CM HM3 109.470 3.000
MPQ N CM HM2 109.470 3.000
MPQ N CM HM1 109.470 3.000
MPQ HM3 CM HM2 109.470 3.000
MPQ HM3 CM HM1 109.470 3.000
MPQ HM2 CM HM1 109.470 3.000
MPQ CA CG CD2 120.000 3.000
MPQ CA CG CD1 120.000 3.000
MPQ CD2 CG CD1 120.000 3.000
MPQ CG CD2 HD21 120.000 3.000
MPQ CG CD2 CE2 120.000 3.000
MPQ HD21 CD2 CE2 120.000 3.000
MPQ CD2 CE2 HE21 120.000 3.000
MPQ CD2 CE2 CZ 120.000 3.000
MPQ HE21 CE2 CZ 120.000 3.000
MPQ CE2 CZ HZ1 120.000 3.000
MPQ CE2 CZ CE1 120.000 3.000
MPQ HZ1 CZ CE1 120.000 3.000
MPQ CZ CE1 HE11 120.000 3.000
MPQ CZ CE1 CD1 120.000 3.000
MPQ HE11 CE1 CD1 120.000 3.000
MPQ CE1 CD1 HD11 120.000 3.000
MPQ CE1 CD1 CG 120.000 3.000
MPQ HD11 CD1 CG 120.000 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
MPQ var_1 OXT C CA CG -86.139 20.000 3
MPQ var_2 C CA N CM -85.520 20.000 3
MPQ var_3 CA N CM HM1 -64.671 20.000 1
MPQ var_4 C CA CG CD2 -74.618 20.000 1
MPQ CONST_1 CA CG CD1 CE1 180.000 0.000 0
MPQ CONST_2 CA CG CD2 CE2 180.000 0.000 0
MPQ CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
MPQ CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
MPQ CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
MPQ CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
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
MPQ chir_01 CA N CG C negativ
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
MPQ plan-1 N 0.020
MPQ plan-1 CM 0.020
MPQ plan-1 CA 0.020
MPQ plan-1 H 0.020
MPQ plan-2 CG 0.020
MPQ plan-2 CA 0.020
MPQ plan-2 CD1 0.020
MPQ plan-2 CD2 0.020
MPQ plan-2 CE1 0.020
MPQ plan-2 CE2 0.020
MPQ plan-2 CZ 0.020
MPQ plan-2 HD11 0.020
MPQ plan-2 HD21 0.020
MPQ plan-2 HE11 0.020
MPQ plan-2 HE21 0.020
MPQ plan-2 HZ1 0.020
MPQ plan-3 C 0.020
MPQ plan-3 CA 0.020
MPQ plan-3 O 0.020
MPQ plan-3 OXT 0.020
# ------------------------------------------------------
|
