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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
LEF LEF '(4S)-5-FLUORO-L-LEUCINE ' peptide 21 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LEF
#
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
LEF N N NH2 0.000 0.000 0.000 0.000
LEF HN1 H H 0.000 0.771 -0.657 -0.029
LEF HN2 H H 0.000 -0.238 0.524 -0.834
LEF CA C CH1 0.000 -0.765 0.192 1.239
LEF HA H H 0.000 -0.616 1.217 1.606
LEF CB C CH2 0.000 -2.250 -0.040 0.962
LEF HB3 H H 0.000 -2.818 0.101 1.884
LEF HB2 H H 0.000 -2.397 -1.059 0.598
LEF CG C CH1 0.000 -2.734 0.955 -0.094
LEF HG H H 0.000 -2.161 0.812 -1.021
LEF CD2 C CH3 0.000 -2.526 2.382 0.417
LEF HD23 H H 0.000 -1.497 2.543 0.610
LEF HD22 H H 0.000 -2.860 3.072 -0.314
LEF HD21 H H 0.000 -3.078 2.522 1.311
LEF CD1 C CH2 0.000 -4.220 0.724 -0.372
LEF HD13 H H 0.000 -4.788 0.865 0.550
LEF HD12 H H 0.000 -4.367 -0.295 -0.737
LEF F1 F F 0.000 -4.662 1.635 -1.338
LEF C C C 0.000 -0.288 -0.789 2.279
LEF O O OC -0.500 0.165 -1.901 1.930
LEF OXT O OC -0.500 -0.347 -0.491 3.492
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
LEF N n/a CA START
LEF HN1 N . .
LEF HN2 N . .
LEF CA N C .
LEF HA CA . .
LEF CB CA CG .
LEF HB3 CB . .
LEF HB2 CB . .
LEF CG CB CD1 .
LEF HG CG . .
LEF CD2 CG HD21 .
LEF HD23 CD2 . .
LEF HD22 CD2 . .
LEF HD21 CD2 . .
LEF CD1 CG F1 .
LEF HD13 CD1 . .
LEF HD12 CD1 . .
LEF F1 CD1 . .
LEF C CA . END
LEF O C . .
LEF 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
LEF CD1 CG single 1.524 0.020
LEF F1 CD1 single 1.370 0.020
LEF HD12 CD1 single 1.092 0.020
LEF HD13 CD1 single 1.092 0.020
LEF CD2 CG single 1.524 0.020
LEF HD21 CD2 single 1.059 0.020
LEF HD22 CD2 single 1.059 0.020
LEF HD23 CD2 single 1.059 0.020
LEF CG CB single 1.524 0.020
LEF HG CG single 1.099 0.020
LEF CB CA single 1.524 0.020
LEF HB3 CB single 1.092 0.020
LEF HB2 CB single 1.092 0.020
LEF CA N single 1.450 0.020
LEF C CA single 1.500 0.020
LEF HA CA single 1.099 0.020
LEF O C deloc 1.250 0.020
LEF OXT C deloc 1.250 0.020
LEF HN1 N single 1.010 0.020
LEF 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
LEF HN1 N HN2 120.000 3.000
LEF HN1 N CA 120.000 3.000
LEF HN2 N CA 120.000 3.000
LEF N CA HA 109.470 3.000
LEF N CA CB 109.470 3.000
LEF N CA C 109.470 3.000
LEF HA CA CB 108.340 3.000
LEF HA CA C 108.810 3.000
LEF CB CA C 109.470 3.000
LEF CA CB HB3 109.470 3.000
LEF CA CB HB2 109.470 3.000
LEF CA CB CG 111.000 3.000
LEF HB3 CB HB2 107.900 3.000
LEF HB3 CB CG 109.470 3.000
LEF HB2 CB CG 109.470 3.000
LEF CB CG HG 108.340 3.000
LEF CB CG CD2 111.000 3.000
LEF CB CG CD1 109.470 3.000
LEF HG CG CD2 108.340 3.000
LEF HG CG CD1 108.340 3.000
LEF CD2 CG CD1 111.000 3.000
LEF CG CD2 HD23 109.470 3.000
LEF CG CD2 HD22 109.470 3.000
LEF CG CD2 HD21 109.470 3.000
LEF HD23 CD2 HD22 109.470 3.000
LEF HD23 CD2 HD21 109.470 3.000
LEF HD22 CD2 HD21 109.470 3.000
LEF CG CD1 HD13 109.470 3.000
LEF CG CD1 HD12 109.470 3.000
LEF CG CD1 F1 109.500 3.000
LEF HD13 CD1 HD12 107.900 3.000
LEF HD13 CD1 F1 109.500 3.000
LEF HD12 CD1 F1 109.500 3.000
LEF CA C O 118.500 3.000
LEF CA C OXT 118.500 3.000
LEF 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
LEF var_1 HN2 N CA C 175.000 20.000 1
LEF var_2 N CA CB CG -60.012 20.000 3
LEF var_3 CA CB CG CD1 -179.996 20.000 3
LEF var_4 CB CG CD2 HD21 -60.071 20.000 3
LEF var_5 CB CG CD1 F1 179.971 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
LEF chir_01 CG CD1 CD2 CB negativ
LEF chir_02 CA CB N 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
LEF plan-1 N 0.020
LEF plan-1 CA 0.020
LEF plan-1 HN1 0.020
LEF plan-1 HN2 0.020
LEF plan-2 C 0.020
LEF plan-2 CA 0.020
LEF plan-2 O 0.020
LEF plan-2 OXT 0.020
# ------------------------------------------------------
|
