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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
DLE DLE 'D-LEUCINE ' peptide 21 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DLE
#
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
DLE N N NH2 0.000 0.000 0.000 0.000
DLE HN1 H H 0.000 0.624 -0.408 -0.687
DLE HN2 H H 0.000 0.384 0.368 0.863
DLE CA C CH1 0.000 -1.446 0.057 -0.253
DLE HA H H 0.000 -1.794 1.095 -0.156
DLE CB C CH2 0.000 -2.176 -0.820 0.764
DLE HB2 H H 0.000 -1.768 -1.833 0.728
DLE HB3 H H 0.000 -3.240 -0.849 0.521
DLE CG C CH1 0.000 -1.987 -0.242 2.167
DLE HG H H 0.000 -0.914 -0.117 2.370
DLE CD2 C CH3 0.000 -2.591 -1.196 3.198
DLE HD23 H H 0.000 -2.168 -2.160 3.079
DLE HD22 H H 0.000 -2.386 -0.839 4.174
DLE HD21 H H 0.000 -3.640 -1.251 3.057
DLE CD1 C CH3 0.000 -2.684 1.116 2.258
DLE HD13 H H 0.000 -2.265 1.777 1.544
DLE HD12 H H 0.000 -3.719 0.997 2.064
DLE HD11 H H 0.000 -2.552 1.517 3.230
DLE C C C 0.000 -1.731 -0.440 -1.645
DLE O O OC -0.500 -0.988 -1.301 -2.168
DLE OXT O OC -0.500 -2.713 0.005 -2.280
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
DLE N n/a CA START
DLE HN1 N . .
DLE HN2 N . .
DLE CA N C .
DLE HA CA . .
DLE CB CA CG .
DLE HB2 CB . .
DLE HB3 CB . .
DLE CG CB CD1 .
DLE HG CG . .
DLE CD2 CG HD21 .
DLE HD23 CD2 . .
DLE HD22 CD2 . .
DLE HD21 CD2 . .
DLE CD1 CG HD11 .
DLE HD13 CD1 . .
DLE HD12 CD1 . .
DLE HD11 CD1 . .
DLE C CA . END
DLE O C . .
DLE 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
DLE CA N single 1.450 0.020
DLE CB CA single 1.524 0.020
DLE C CA single 1.500 0.020
DLE HA CA single 1.099 0.020
DLE CG CB single 1.524 0.020
DLE HB2 CB single 1.092 0.020
DLE HB3 CB single 1.092 0.020
DLE CD1 CG single 1.524 0.020
DLE CD2 CG single 1.524 0.020
DLE HG CG single 1.099 0.020
DLE HD11 CD1 single 1.059 0.020
DLE HD12 CD1 single 1.059 0.020
DLE HD13 CD1 single 1.059 0.020
DLE HD21 CD2 single 1.059 0.020
DLE HD22 CD2 single 1.059 0.020
DLE HD23 CD2 single 1.059 0.020
DLE O C deloc 1.250 0.020
DLE OXT C deloc 1.250 0.020
DLE HN1 N single 1.010 0.020
DLE 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
DLE HN1 N HN2 120.000 3.000
DLE HN1 N CA 120.000 3.000
DLE HN2 N CA 120.000 3.000
DLE N CA HA 109.470 3.000
DLE N CA CB 109.470 3.000
DLE N CA C 109.470 3.000
DLE HA CA CB 108.340 3.000
DLE HA CA C 108.810 3.000
DLE CB CA C 109.470 3.000
DLE CA CB HB2 109.470 3.000
DLE CA CB HB3 109.470 3.000
DLE CA CB CG 111.000 3.000
DLE HB2 CB HB3 107.900 3.000
DLE HB2 CB CG 109.470 3.000
DLE HB3 CB CG 109.470 3.000
DLE CB CG HG 108.340 3.000
DLE CB CG CD2 111.000 3.000
DLE CB CG CD1 111.000 3.000
DLE HG CG CD2 108.340 3.000
DLE HG CG CD1 108.340 3.000
DLE CD2 CG CD1 111.000 3.000
DLE CG CD2 HD23 109.470 3.000
DLE CG CD2 HD22 109.470 3.000
DLE CG CD2 HD21 109.470 3.000
DLE HD23 CD2 HD22 109.470 3.000
DLE HD23 CD2 HD21 109.470 3.000
DLE HD22 CD2 HD21 109.470 3.000
DLE CG CD1 HD13 109.470 3.000
DLE CG CD1 HD12 109.470 3.000
DLE CG CD1 HD11 109.470 3.000
DLE HD13 CD1 HD12 109.470 3.000
DLE HD13 CD1 HD11 109.470 3.000
DLE HD12 CD1 HD11 109.470 3.000
DLE CA C O 118.500 3.000
DLE CA C OXT 118.500 3.000
DLE 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
DLE var_1 HN2 N CA C 175.000 20.000 1
DLE var_2 N CA CB CG 64.970 20.000 3
DLE var_3 CA CB CG CD1 65.778 20.000 3
DLE var_4 CB CG CD2 HD21 -64.968 20.000 3
DLE var_5 CB CG CD1 HD11 -179.916 20.000 3
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
DLE chir_01 CA N CB C positiv
DLE chir_02 CG CB CD1 CD2 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
DLE plan-1 N 0.020
DLE plan-1 CA 0.020
DLE plan-1 HN1 0.020
DLE plan-1 HN2 0.020
DLE plan-2 C 0.020
DLE plan-2 CA 0.020
DLE plan-2 O 0.020
DLE plan-2 OXT 0.020
# ------------------------------------------------------
|
