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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
MEN MEN 'N-METHYL ASPARAGINE ' peptide 19 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MEN
#
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
MEN N N NH2 0.000 0.000 0.000 0.000
MEN HN1 H H 0.000 0.944 -0.334 0.155
MEN HN2 H H 0.000 -0.352 0.071 -0.948
MEN CA C CH1 0.000 -0.850 0.378 1.138
MEN HA H H 0.000 -1.064 1.454 1.093
MEN CB C CH2 0.000 -2.161 -0.406 1.078
MEN HB2 H H 0.000 -2.791 -0.124 1.924
MEN HB3 H H 0.000 -1.947 -1.476 1.125
MEN CG C C 0.000 -2.875 -0.091 -0.210
MEN OD1 O O 0.000 -2.385 0.685 -1.002
MEN ND2 N NH1 0.000 -4.062 -0.670 -0.482
MEN HND2 H H 0.000 -4.472 -1.316 0.178
MEN CE2 C CH3 0.000 -4.757 -0.363 -1.734
MEN HE23 H H 0.000 -4.965 0.675 -1.781
MEN HE22 H H 0.000 -4.147 -0.636 -2.557
MEN HE21 H H 0.000 -5.668 -0.905 -1.779
MEN C C C 0.000 -0.132 0.062 2.425
MEN O O OC -0.500 0.677 -0.890 2.474
MEN OXT O OC -0.500 -0.349 0.752 3.446
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
MEN N n/a CA START
MEN HN1 N . .
MEN HN2 N . .
MEN CA N C .
MEN HA CA . .
MEN CB CA CG .
MEN HB2 CB . .
MEN HB3 CB . .
MEN CG CB ND2 .
MEN OD1 CG . .
MEN ND2 CG CE2 .
MEN HND2 ND2 . .
MEN CE2 ND2 HE21 .
MEN HE23 CE2 . .
MEN HE22 CE2 . .
MEN HE21 CE2 . .
MEN C CA . END
MEN O C . .
MEN 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
MEN CA N single 1.450 0.020
MEN C CA single 1.500 0.020
MEN CB CA single 1.524 0.020
MEN HA CA single 1.099 0.020
MEN O C deloc 1.250 0.020
MEN OXT C deloc 1.250 0.020
MEN CG CB single 1.510 0.020
MEN HB2 CB single 1.092 0.020
MEN HB3 CB single 1.092 0.020
MEN OD1 CG double 1.220 0.020
MEN ND2 CG single 1.330 0.020
MEN CE2 ND2 single 1.450 0.020
MEN HE21 CE2 single 1.059 0.020
MEN HE22 CE2 single 1.059 0.020
MEN HE23 CE2 single 1.059 0.020
MEN HN1 N single 1.010 0.020
MEN HN2 N single 1.010 0.020
MEN HND2 ND2 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
MEN HN1 N HN2 120.000 3.000
MEN HN1 N CA 120.000 3.000
MEN HN2 N CA 120.000 3.000
MEN N CA HA 109.470 3.000
MEN N CA CB 109.470 3.000
MEN N CA C 109.470 3.000
MEN HA CA CB 108.340 3.000
MEN HA CA C 108.810 3.000
MEN CB CA C 109.470 3.000
MEN CA CB HB2 109.470 3.000
MEN CA CB HB3 109.470 3.000
MEN CA CB CG 109.470 3.000
MEN HB2 CB HB3 107.900 3.000
MEN HB2 CB CG 109.470 3.000
MEN HB3 CB CG 109.470 3.000
MEN CB CG OD1 120.500 3.000
MEN CB CG ND2 116.500 3.000
MEN OD1 CG ND2 123.000 3.000
MEN CG ND2 HND2 120.000 3.000
MEN CG ND2 CE2 121.500 3.000
MEN HND2 ND2 CE2 118.500 3.000
MEN ND2 CE2 HE23 109.470 3.000
MEN ND2 CE2 HE22 109.470 3.000
MEN ND2 CE2 HE21 109.470 3.000
MEN HE23 CE2 HE22 109.470 3.000
MEN HE23 CE2 HE21 109.470 3.000
MEN HE22 CE2 HE21 109.470 3.000
MEN CA C O 118.500 3.000
MEN CA C OXT 118.500 3.000
MEN 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
MEN var_1 HN2 N CA C 175.000 20.000 1
MEN var_2 N CA CB CG -59.926 20.000 3
MEN var_3 CA CB CG ND2 -179.942 20.000 3
MEN CONST_1 CB CG ND2 CE2 180.000 0.000 0
MEN var_4 CG ND2 CE2 HE21 179.976 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
MEN 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
MEN plan-1 N 0.020
MEN plan-1 CA 0.020
MEN plan-1 HN1 0.020
MEN plan-1 HN2 0.020
MEN plan-2 C 0.020
MEN plan-2 CA 0.020
MEN plan-2 O 0.020
MEN plan-2 OXT 0.020
MEN plan-3 CG 0.020
MEN plan-3 CB 0.020
MEN plan-3 OD1 0.020
MEN plan-3 ND2 0.020
MEN plan-3 HND2 0.020
MEN plan-4 ND2 0.020
MEN plan-4 CG 0.020
MEN plan-4 CE2 0.020
MEN plan-4 HND2 0.020
# ------------------------------------------------------
|
