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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
LEM LEM '(3S)-3-amino-5-methylhexan-2-one ' non-polymer 24 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LEM
#
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
LEM N N NH2 0.000 0.000 0.000 0.000
LEM HN H H 0.000 0.415 -0.231 -0.895
LEM HNA H H 0.000 0.352 -0.443 0.840
LEM CA C CH1 0.000 -1.102 0.967 0.078
LEM HA H H 0.000 -1.340 1.334 -0.930
LEM C C C 0.000 -0.692 2.126 0.951
LEM CZ C CH3 0.000 -1.487 3.406 0.926
LEM HZB H H 0.000 -1.482 3.807 -0.055
LEM HZA H H 0.000 -2.485 3.210 1.220
LEM HZ H H 0.000 -1.054 4.106 1.594
LEM O O O 0.000 0.275 2.029 1.668
LEM CB C CH2 0.000 -2.335 0.289 0.678
LEM HB H H 0.000 -3.125 1.030 0.820
LEM HBA H H 0.000 -2.075 -0.152 1.642
LEM CG C CH1 0.000 -2.826 -0.807 -0.270
LEM HG H H 0.000 -2.002 -1.503 -0.483
LEM CD1 C CH3 0.000 -3.307 -0.173 -1.578
LEM HD1B H H 0.000 -4.101 0.499 -1.375
LEM HD1A H H 0.000 -2.508 0.354 -2.031
LEM HD1 H H 0.000 -3.647 -0.931 -2.235
LEM CD2 C CH3 0.000 -3.980 -1.568 0.383
LEM HD2B H H 0.000 -4.320 -2.327 -0.273
LEM HD2A H H 0.000 -3.648 -2.008 1.287
LEM HD2 H H 0.000 -4.775 -0.898 0.588
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
LEM N n/a CA START
LEM HN N . .
LEM HNA N . .
LEM CA N CB .
LEM HA CA . .
LEM C CA O .
LEM CZ C HZ .
LEM HZB CZ . .
LEM HZA CZ . .
LEM HZ CZ . .
LEM O C . .
LEM CB CA CG .
LEM HB CB . .
LEM HBA CB . .
LEM CG CB CD2 .
LEM HG CG . .
LEM CD1 CG HD1 .
LEM HD1B CD1 . .
LEM HD1A CD1 . .
LEM HD1 CD1 . .
LEM CD2 CG HD2 .
LEM HD2B CD2 . .
LEM HD2A CD2 . .
LEM HD2 CD2 . 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
LEM O C double 1.220 0.020
LEM CZ C single 1.500 0.020
LEM C CA single 1.500 0.020
LEM CA N single 1.450 0.020
LEM CB CA single 1.524 0.020
LEM CG CB single 1.524 0.020
LEM CD2 CG single 1.524 0.020
LEM CD1 CG single 1.524 0.020
LEM HZ CZ single 1.059 0.020
LEM HZA CZ single 1.059 0.020
LEM HZB CZ single 1.059 0.020
LEM HA CA single 1.099 0.020
LEM HN N single 1.010 0.020
LEM HNA N single 1.010 0.020
LEM HB CB single 1.092 0.020
LEM HBA CB single 1.092 0.020
LEM HG CG single 1.099 0.020
LEM HD2 CD2 single 1.059 0.020
LEM HD2A CD2 single 1.059 0.020
LEM HD2B CD2 single 1.059 0.020
LEM HD1 CD1 single 1.059 0.020
LEM HD1A CD1 single 1.059 0.020
LEM HD1B CD1 single 1.059 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
LEM HN N HNA 120.000 3.000
LEM HN N CA 120.000 3.000
LEM HNA N CA 120.000 3.000
LEM N CA HA 109.470 3.000
LEM N CA C 109.470 3.000
LEM N CA CB 109.470 3.000
LEM HA CA C 108.810 3.000
LEM HA CA CB 108.340 3.000
LEM C CA CB 109.470 3.000
LEM CA C CZ 120.000 3.000
LEM CA C O 120.500 3.000
LEM CZ C O 123.000 3.000
LEM C CZ HZB 109.470 3.000
LEM C CZ HZA 109.470 3.000
LEM C CZ HZ 109.470 3.000
LEM HZB CZ HZA 109.470 3.000
LEM HZB CZ HZ 109.470 3.000
LEM HZA CZ HZ 109.470 3.000
LEM CA CB HB 109.470 3.000
LEM CA CB HBA 109.470 3.000
LEM CA CB CG 111.000 3.000
LEM HB CB HBA 107.900 3.000
LEM HB CB CG 109.470 3.000
LEM HBA CB CG 109.470 3.000
LEM CB CG HG 108.340 3.000
LEM CB CG CD1 111.000 3.000
LEM CB CG CD2 111.000 3.000
LEM HG CG CD1 108.340 3.000
LEM HG CG CD2 108.340 3.000
LEM CD1 CG CD2 111.000 3.000
LEM CG CD1 HD1B 109.470 3.000
LEM CG CD1 HD1A 109.470 3.000
LEM CG CD1 HD1 109.470 3.000
LEM HD1B CD1 HD1A 109.470 3.000
LEM HD1B CD1 HD1 109.470 3.000
LEM HD1A CD1 HD1 109.470 3.000
LEM CG CD2 HD2B 109.470 3.000
LEM CG CD2 HD2A 109.470 3.000
LEM CG CD2 HD2 109.470 3.000
LEM HD2B CD2 HD2A 109.470 3.000
LEM HD2B CD2 HD2 109.470 3.000
LEM HD2A CD2 HD2 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
LEM var_1 HNA N CA CB -59.964 20.000 1
LEM var_2 N CA C O -15.018 20.000 3
LEM var_3 CA C CZ HZ -179.739 20.000 1
LEM var_4 N CA CB CG -65.015 20.000 3
LEM var_5 CA CB CG CD2 174.988 20.000 3
LEM var_6 CB CG CD1 HD1 179.991 20.000 3
LEM var_7 CB CG CD2 HD2 60.014 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
LEM chir_01 CA C N CB negativ
LEM chir_02 CG CB CD2 CD1 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
LEM plan-1 C 0.020
LEM plan-1 O 0.020
LEM plan-1 CZ 0.020
LEM plan-1 CA 0.020
LEM plan-2 N 0.020
LEM plan-2 CA 0.020
LEM plan-2 HN 0.020
LEM plan-2 HNA 0.020
# ------------------------------------------------------
|
