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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
CLE CLE 'LEUCINE AMIDE ' non-polymer 23 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLE
#
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
CLE O O O 0.000 0.000 0.000 0.000
CLE C C C 0.000 -0.667 0.484 0.889
CLE N2 N NH2 0.000 -0.071 0.919 2.017
CLE HN22 H H 0.000 -0.624 1.324 2.763
CLE HN21 H H 0.000 0.933 0.844 2.125
CLE CA C CH1 0.000 -2.161 0.595 0.735
CLE HA H H 0.000 -2.524 1.466 1.299
CLE N N NH2 0.000 -2.495 0.759 -0.686
CLE H H H 0.000 -1.761 0.875 -1.374
CLE H2 H H 0.000 -3.463 0.756 -0.988
CLE CB C CH2 0.000 -2.826 -0.672 1.272
CLE HB2 H H 0.000 -2.576 -0.794 2.328
CLE HB3 H H 0.000 -2.465 -1.537 0.711
CLE CG C CH1 0.000 -4.344 -0.558 1.115
CLE HG H H 0.000 -4.594 -0.436 0.052
CLE CD2 C CH3 0.000 -4.848 0.654 1.900
CLE HD23 H H 0.000 -4.388 1.533 1.528
CLE HD22 H H 0.000 -5.899 0.734 1.791
CLE HD21 H H 0.000 -4.607 0.537 2.925
CLE CD1 C CH3 0.000 -5.009 -1.827 1.653
CLE HD13 H H 0.000 -4.661 -2.667 1.110
CLE HD12 H H 0.000 -4.768 -1.945 2.678
CLE HD11 H H 0.000 -6.060 -1.749 1.545
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
CLE O n/a C START
CLE C O CA .
CLE N2 C HN21 .
CLE HN22 N2 . .
CLE HN21 N2 . .
CLE CA C CB .
CLE HA CA . .
CLE N CA H2 .
CLE H N . .
CLE H2 N . .
CLE CB CA CG .
CLE HB2 CB . .
CLE HB3 CB . .
CLE CG CB CD1 .
CLE HG CG . .
CLE CD2 CG HD21 .
CLE HD23 CD2 . .
CLE HD22 CD2 . .
CLE HD21 CD2 . .
CLE CD1 CG HD11 .
CLE HD13 CD1 . .
CLE HD12 CD1 . .
CLE HD11 CD1 . END
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
CLE N CA single 1.450 0.020
CLE H2 N single 1.010 0.020
CLE H N single 1.010 0.020
CLE CB CA single 1.524 0.020
CLE CA C single 1.500 0.020
CLE HA CA single 1.099 0.020
CLE CG CB single 1.524 0.020
CLE HB2 CB single 1.092 0.020
CLE HB3 CB single 1.092 0.020
CLE CD1 CG single 1.524 0.020
CLE CD2 CG single 1.524 0.020
CLE HG CG single 1.099 0.020
CLE HD11 CD1 single 1.059 0.020
CLE HD12 CD1 single 1.059 0.020
CLE HD13 CD1 single 1.059 0.020
CLE HD21 CD2 single 1.059 0.020
CLE HD22 CD2 single 1.059 0.020
CLE HD23 CD2 single 1.059 0.020
CLE C O double 1.220 0.020
CLE N2 C single 1.332 0.020
CLE HN21 N2 single 1.010 0.020
CLE HN22 N2 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
CLE O C N2 123.000 3.000
CLE O C CA 120.500 3.000
CLE N2 C CA 120.000 3.000
CLE C N2 HN22 120.000 3.000
CLE C N2 HN21 120.000 3.000
CLE HN22 N2 HN21 120.000 3.000
CLE C CA HA 108.810 3.000
CLE C CA N 109.470 3.000
CLE C CA CB 109.470 3.000
CLE HA CA N 109.470 3.000
CLE HA CA CB 108.340 3.000
CLE N CA CB 109.470 3.000
CLE CA N H 120.000 3.000
CLE CA N H2 120.000 3.000
CLE H N H2 120.000 3.000
CLE CA CB HB2 109.470 3.000
CLE CA CB HB3 109.470 3.000
CLE CA CB CG 111.000 3.000
CLE HB2 CB HB3 107.900 3.000
CLE HB2 CB CG 109.470 3.000
CLE HB3 CB CG 109.470 3.000
CLE CB CG HG 108.340 3.000
CLE CB CG CD2 111.000 3.000
CLE CB CG CD1 111.000 3.000
CLE HG CG CD2 108.340 3.000
CLE HG CG CD1 108.340 3.000
CLE CD2 CG CD1 111.000 3.000
CLE CG CD2 HD23 109.470 3.000
CLE CG CD2 HD22 109.470 3.000
CLE CG CD2 HD21 109.470 3.000
CLE HD23 CD2 HD22 109.470 3.000
CLE HD23 CD2 HD21 109.470 3.000
CLE HD22 CD2 HD21 109.470 3.000
CLE CG CD1 HD13 109.470 3.000
CLE CG CD1 HD12 109.470 3.000
CLE CG CD1 HD11 109.470 3.000
CLE HD13 CD1 HD12 109.470 3.000
CLE HD13 CD1 HD11 109.470 3.000
CLE HD12 CD1 HD11 109.470 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
CLE CONST_1 O C N2 HN21 0.000 0.000 0
CLE var_1 O C CA CB 89.924 20.000 3
CLE var_2 C CA N H2 173.820 20.000 1
CLE var_3 C CA CB CG 179.991 20.000 3
CLE var_4 CA CB CG CD1 -179.977 20.000 3
CLE var_5 CB CG CD2 HD21 -60.023 20.000 3
CLE var_6 CB CG CD1 HD11 -179.992 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
CLE chir_01 CA N CB C negativ
CLE 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
CLE plan-1 N 0.020
CLE plan-1 CA 0.020
CLE plan-1 H2 0.020
CLE plan-1 H 0.020
CLE plan-2 C 0.020
CLE plan-2 CA 0.020
CLE plan-2 O 0.020
CLE plan-2 N2 0.020
CLE plan-2 HN22 0.020
CLE plan-2 HN21 0.020
CLE plan-3 N2 0.020
CLE plan-3 C 0.020
CLE plan-3 HN21 0.020
CLE plan-3 HN22 0.020
# ------------------------------------------------------
|
