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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
MND MND 'N-methyl-D-asparagine ' peptide 19 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MND
#
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
MND N N NH2 0.000 0.000 0.000 0.000
MND HN1 H H 0.000 0.366 0.536 -0.778
MND HN2 H H 0.000 0.625 -0.595 0.531
MND CA C CH1 0.000 -1.423 0.085 0.355
MND HA H H 0.000 -1.521 0.366 1.412
MND CB C CH2 0.000 -2.087 -1.275 0.126
MND HB2 H H 0.000 -1.913 -1.595 -0.904
MND HB3 H H 0.000 -3.161 -1.189 0.303
MND CG C C 0.000 -1.499 -2.287 1.074
MND OD1 O O 0.000 -0.634 -1.955 1.857
MND ND2 N NH1 0.000 -1.935 -3.563 1.053
MND HND2 H H 0.000 -2.656 -3.839 0.402
MND CE2 C CH3 0.000 -1.363 -4.548 1.975
MND HE23 H H 0.000 -1.531 -4.239 2.975
MND HE22 H H 0.000 -1.821 -5.491 1.818
MND HE21 H H 0.000 -0.320 -4.632 1.804
MND C C C 0.000 -2.095 1.124 -0.506
MND O O OC -0.500 -1.565 1.481 -1.582
MND OXT O OC -0.500 -3.181 1.628 -0.145
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
MND N n/a CA START
MND HN1 N . .
MND HN2 N . .
MND CA N C .
MND HA CA . .
MND CB CA CG .
MND HB2 CB . .
MND HB3 CB . .
MND CG CB ND2 .
MND OD1 CG . .
MND ND2 CG CE2 .
MND HND2 ND2 . .
MND CE2 ND2 HE21 .
MND HE23 CE2 . .
MND HE22 CE2 . .
MND HE21 CE2 . .
MND C CA . END
MND O C . .
MND 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
MND CA N single 1.450 0.020
MND CB CA single 1.524 0.020
MND C CA single 1.500 0.020
MND CG CB single 1.510 0.020
MND OD1 CG double 1.220 0.020
MND ND2 CG single 1.330 0.020
MND CE2 ND2 single 1.450 0.020
MND O C deloc 1.250 0.020
MND OXT C deloc 1.250 0.020
MND HA CA single 1.099 0.020
MND HB2 CB single 1.092 0.020
MND HB3 CB single 1.092 0.020
MND HE21 CE2 single 1.059 0.020
MND HE22 CE2 single 1.059 0.020
MND HE23 CE2 single 1.059 0.020
MND HN1 N single 1.010 0.020
MND HN2 N single 1.010 0.020
MND 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
MND HN1 N HN2 120.000 3.000
MND HN1 N CA 120.000 3.000
MND HN2 N CA 120.000 3.000
MND N CA HA 109.470 3.000
MND N CA CB 109.470 3.000
MND N CA C 109.470 3.000
MND HA CA CB 108.340 3.000
MND HA CA C 108.810 3.000
MND CB CA C 109.470 3.000
MND CA CB HB2 109.470 3.000
MND CA CB HB3 109.470 3.000
MND CA CB CG 109.470 3.000
MND HB2 CB HB3 107.900 3.000
MND HB2 CB CG 109.470 3.000
MND HB3 CB CG 109.470 3.000
MND CB CG OD1 120.500 3.000
MND CB CG ND2 116.500 3.000
MND OD1 CG ND2 123.000 3.000
MND CG ND2 HND2 120.000 3.000
MND CG ND2 CE2 121.500 3.000
MND HND2 ND2 CE2 118.500 3.000
MND ND2 CE2 HE23 109.470 3.000
MND ND2 CE2 HE22 109.470 3.000
MND ND2 CE2 HE21 109.470 3.000
MND HE23 CE2 HE22 109.470 3.000
MND HE23 CE2 HE21 109.470 3.000
MND HE22 CE2 HE21 109.470 3.000
MND CA C O 118.500 3.000
MND CA C OXT 118.500 3.000
MND 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
MND var_1 HN2 N CA C 175.000 20.000 1
MND var_2 N CA CB CG 65.000 20.000 3
MND var_3 CA CB CG ND2 179.968 20.000 3
MND CONST_1 CB CG ND2 CE2 180.000 0.000 0
MND var_4 CG ND2 CE2 HE21 -59.932 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
MND chir_01 CA N CB C 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
MND plan-1 N 0.020
MND plan-1 CA 0.020
MND plan-1 HN1 0.020
MND plan-1 HN2 0.020
MND plan-2 CG 0.020
MND plan-2 CB 0.020
MND plan-2 OD1 0.020
MND plan-2 ND2 0.020
MND plan-2 HND2 0.020
MND plan-3 ND2 0.020
MND plan-3 CG 0.020
MND plan-3 CE2 0.020
MND plan-3 HND2 0.020
MND plan-4 C 0.020
MND plan-4 CA 0.020
MND plan-4 O 0.020
MND plan-4 OXT 0.020
# ------------------------------------------------------
|
