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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
DMK DMK '3,3-DIMETHYL ASPARTIC ACID ' peptide 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMK
#
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
DMK N N NH2 0.000 0.000 0.000 0.000
DMK HN1 H H 0.000 0.965 0.255 0.171
DMK HN2 H H 0.000 -0.463 -0.645 0.630
DMK CA C CH1 0.000 -0.721 0.559 -1.149
DMK HCA H H 0.000 -0.900 -0.254 -1.867
DMK CB C CT 0.000 -2.102 1.168 -0.757
DMK CG3 C CH3 0.000 -1.957 2.330 0.255
DMK HG33 H H 0.000 -2.915 2.709 0.504
DMK HG32 H H 0.000 -1.480 1.980 1.136
DMK HG31 H H 0.000 -1.374 3.106 -0.172
DMK CG2 C CH3 0.000 -3.010 0.105 -0.100
DMK HG23 H H 0.000 -3.029 -0.770 -0.700
DMK HG22 H H 0.000 -2.637 -0.139 0.862
DMK HG21 H H 0.000 -3.996 0.485 -0.006
DMK CG1 C C 0.000 -2.821 1.706 -2.005
DMK OD1 O OC -0.500 -3.063 0.832 -2.867
DMK OD2 O OC -0.500 -3.141 2.904 -2.176
DMK C C C 0.000 0.206 1.572 -1.806
DMK O O OC -0.500 1.000 2.334 -1.211
DMK OXT O OC -0.500 0.072 1.555 -3.050
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
DMK N n/a CA START
DMK HN1 N . .
DMK HN2 N . .
DMK CA N C .
DMK HCA CA . .
DMK CB CA CG1 .
DMK CG3 CB HG31 .
DMK HG33 CG3 . .
DMK HG32 CG3 . .
DMK HG31 CG3 . .
DMK CG2 CB HG21 .
DMK HG23 CG2 . .
DMK HG22 CG2 . .
DMK HG21 CG2 . .
DMK CG1 CB OD2 .
DMK OD1 CG1 . .
DMK OD2 CG1 . .
DMK C CA . END
DMK O C . .
DMK 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
DMK CA N single 1.450 0.020
DMK CB CA single 1.524 0.020
DMK C CA single 1.500 0.020
DMK HCA CA single 1.099 0.020
DMK CG1 CB single 1.507 0.020
DMK CG2 CB single 1.524 0.020
DMK CG3 CB single 1.524 0.020
DMK OD1 CG1 deloc 1.250 0.020
DMK OD2 CG1 deloc 1.250 0.020
DMK HG21 CG2 single 1.059 0.020
DMK HG22 CG2 single 1.059 0.020
DMK HG23 CG2 single 1.059 0.020
DMK HG31 CG3 single 1.059 0.020
DMK HG32 CG3 single 1.059 0.020
DMK HG33 CG3 single 1.059 0.020
DMK O C deloc 1.250 0.020
DMK OXT C deloc 1.250 0.020
DMK HN1 N single 1.010 0.020
DMK 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
DMK HN1 N HN2 120.000 3.000
DMK HN1 N CA 120.000 3.000
DMK HN2 N CA 120.000 3.000
DMK N CA HCA 109.470 3.000
DMK N CA CB 109.500 3.000
DMK N CA C 109.470 3.000
DMK HCA CA CB 108.340 3.000
DMK HCA CA C 108.810 3.000
DMK CB CA C 109.470 3.000
DMK CA CB CG3 111.000 3.000
DMK CA CB CG2 111.000 3.000
DMK CA CB CG1 109.470 3.000
DMK CG3 CB CG2 111.000 3.000
DMK CG3 CB CG1 109.470 3.000
DMK CG2 CB CG1 109.470 3.000
DMK CB CG3 HG33 109.470 3.000
DMK CB CG3 HG32 109.470 3.000
DMK CB CG3 HG31 109.470 3.000
DMK HG33 CG3 HG32 109.470 3.000
DMK HG33 CG3 HG31 109.470 3.000
DMK HG32 CG3 HG31 109.470 3.000
DMK CB CG2 HG23 109.470 3.000
DMK CB CG2 HG22 109.470 3.000
DMK CB CG2 HG21 109.470 3.000
DMK HG23 CG2 HG22 109.470 3.000
DMK HG23 CG2 HG21 109.470 3.000
DMK HG22 CG2 HG21 109.470 3.000
DMK CB CG1 OD1 118.500 3.000
DMK CB CG1 OD2 118.500 3.000
DMK OD1 CG1 OD2 123.000 3.000
DMK CA C O 118.500 3.000
DMK CA C OXT 118.500 3.000
DMK 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
DMK var_1 HN2 N CA C 175.000 20.000 1
DMK var_2 N CA CB CG1 -178.655 20.000 1
DMK var_3 CA CB CG3 HG31 60.609 20.000 1
DMK var_4 CA CB CG2 HG21 -169.563 20.000 1
DMK var_5 CA CB CG1 OD2 -118.533 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
DMK chir_01 CA N CB C negativ
DMK chir_02 CB CA CG1 CG2 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
DMK plan-1 N 0.020
DMK plan-1 CA 0.020
DMK plan-1 HN1 0.020
DMK plan-1 HN2 0.020
DMK plan-2 CG1 0.020
DMK plan-2 CB 0.020
DMK plan-2 OD1 0.020
DMK plan-2 OD2 0.020
DMK plan-3 C 0.020
DMK plan-3 CA 0.020
DMK plan-3 O 0.020
DMK plan-3 OXT 0.020
# ------------------------------------------------------
|
