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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
DMH DMH 'N4,N4-DIMETHYL-ASPARAGINE ' peptide 22 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMH
#
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
DMH N N NH2 0.000 0.000 0.000 0.000
DMH HN1 H H 0.000 0.983 -0.166 0.180
DMH HN2 H H 0.000 -0.385 -0.231 -0.908
DMH CA C CH1 0.000 -0.859 0.570 1.046
DMH HA1 H H 0.000 -1.213 1.561 0.729
DMH CB C CH2 0.000 -2.059 -0.350 1.279
DMH HB2 H H 0.000 -2.696 0.075 2.057
DMH HB3 H H 0.000 -1.706 -1.333 1.596
DMH CG C C 0.000 -2.844 -0.484 0.002
DMH OD1 O O 0.000 -2.481 0.100 -0.997
DMH ND2 N N 0.000 -3.951 -1.251 -0.031
DMH CE2 C CH3 0.000 -4.390 -1.956 1.175
DMH HE23 H H 0.000 -5.364 -1.634 1.441
DMH HE22 H H 0.000 -4.404 -3.000 0.992
DMH HE21 H H 0.000 -3.722 -1.748 1.971
DMH CE1 C CH3 0.000 -4.716 -1.382 -1.274
DMH HE13 H H 0.000 -5.058 -0.428 -1.583
DMH HE12 H H 0.000 -4.098 -1.795 -2.030
DMH HE11 H H 0.000 -5.548 -2.019 -1.114
DMH C C C 0.000 -0.072 0.704 2.324
DMH O O OC -0.500 0.857 -0.096 2.574
DMH OXT O OC -0.500 -0.347 1.615 3.136
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
DMH N n/a CA START
DMH HN1 N . .
DMH HN2 N . .
DMH CA N C .
DMH HA1 CA . .
DMH CB CA CG .
DMH HB2 CB . .
DMH HB3 CB . .
DMH CG CB ND2 .
DMH OD1 CG . .
DMH ND2 CG CE1 .
DMH CE2 ND2 HE21 .
DMH HE23 CE2 . .
DMH HE22 CE2 . .
DMH HE21 CE2 . .
DMH CE1 ND2 HE11 .
DMH HE13 CE1 . .
DMH HE12 CE1 . .
DMH HE11 CE1 . .
DMH C CA . END
DMH O C . .
DMH 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
DMH CA N single 1.450 0.020
DMH CB CA single 1.524 0.020
DMH C CA single 1.500 0.020
DMH HA1 CA single 1.099 0.020
DMH CG CB single 1.510 0.020
DMH HB2 CB single 1.092 0.020
DMH HB3 CB single 1.092 0.020
DMH OD1 CG double 1.220 0.020
DMH ND2 CG single 1.330 0.020
DMH CE1 ND2 single 1.455 0.020
DMH CE2 ND2 single 1.455 0.020
DMH HE11 CE1 single 1.059 0.020
DMH HE12 CE1 single 1.059 0.020
DMH HE13 CE1 single 1.059 0.020
DMH HE21 CE2 single 1.059 0.020
DMH HE22 CE2 single 1.059 0.020
DMH HE23 CE2 single 1.059 0.020
DMH O C deloc 1.250 0.020
DMH OXT C deloc 1.250 0.020
DMH HN1 N single 1.010 0.020
DMH HN2 N 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
DMH HN1 N HN2 120.000 3.000
DMH HN1 N CA 120.000 3.000
DMH HN2 N CA 120.000 3.000
DMH N CA HA1 109.470 3.000
DMH N CA CB 109.470 3.000
DMH N CA C 109.470 3.000
DMH HA1 CA CB 108.340 3.000
DMH HA1 CA C 108.810 3.000
DMH CB CA C 109.470 3.000
DMH CA CB HB2 109.470 3.000
DMH CA CB HB3 109.470 3.000
DMH CA CB CG 109.470 3.000
DMH HB2 CB HB3 107.900 3.000
DMH HB2 CB CG 109.470 3.000
DMH HB3 CB CG 109.470 3.000
DMH CB CG OD1 120.500 3.000
DMH CB CG ND2 116.500 3.000
DMH OD1 CG ND2 123.000 3.000
DMH CG ND2 CE2 127.000 3.000
DMH CG ND2 CE1 127.000 3.000
DMH CE2 ND2 CE1 120.000 3.000
DMH ND2 CE2 HE23 109.470 3.000
DMH ND2 CE2 HE22 109.470 3.000
DMH ND2 CE2 HE21 109.470 3.000
DMH HE23 CE2 HE22 109.470 3.000
DMH HE23 CE2 HE21 109.470 3.000
DMH HE22 CE2 HE21 109.470 3.000
DMH ND2 CE1 HE13 109.470 3.000
DMH ND2 CE1 HE12 109.470 3.000
DMH ND2 CE1 HE11 109.470 3.000
DMH HE13 CE1 HE12 109.470 3.000
DMH HE13 CE1 HE11 109.470 3.000
DMH HE12 CE1 HE11 109.470 3.000
DMH CA C O 118.500 3.000
DMH CA C OXT 118.500 3.000
DMH 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
DMH var_1 HN2 N CA C 175.000 20.000 1
DMH var_2 N CA CB CG -59.931 20.000 3
DMH var_3 CA CB CG ND2 179.994 20.000 3
DMH CONST_1 CB CG ND2 CE1 180.000 0.000 0
DMH var_4 CG ND2 CE2 HE21 -0.008 20.000 1
DMH var_5 CG ND2 CE1 HE11 -179.984 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
DMH chir_01 CA N CB 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
DMH plan-1 N 0.020
DMH plan-1 CA 0.020
DMH plan-1 HN1 0.020
DMH plan-1 HN2 0.020
DMH plan-2 CG 0.020
DMH plan-2 CB 0.020
DMH plan-2 OD1 0.020
DMH plan-2 ND2 0.020
DMH plan-3 ND2 0.020
DMH plan-3 CG 0.020
DMH plan-3 CE1 0.020
DMH plan-3 CE2 0.020
DMH plan-4 C 0.020
DMH plan-4 CA 0.020
DMH plan-4 O 0.020
DMH plan-4 OXT 0.020
# ------------------------------------------------------
|
