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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
LOL LOL 'LEUCINOL ' non-polymer 24 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LOL
#
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
LOL OXT O OH1 0.000 0.000 0.000 0.000
LOL HXT H H 0.000 -0.024 -0.162 0.953
LOL C C CH1 0.000 -0.709 1.206 -0.295
LOL HC H H 0.000 -0.683 1.391 -1.378
LOL O O OH1 0.000 -0.094 2.300 0.390
LOL HO H H 0.000 0.824 2.386 0.100
LOL CA C CH1 0.000 -2.162 1.068 0.164
LOL HA H H 0.000 -2.188 0.883 1.247
LOL N N NH2 0.000 -2.890 2.307 -0.139
LOL H2 H H 0.000 -3.246 2.888 0.611
LOL H H H 0.000 -3.042 2.589 -1.101
LOL CB C CH2 0.000 -2.820 -0.103 -0.569
LOL HB3 H H 0.000 -2.226 -1.006 -0.419
LOL HB2 H H 0.000 -2.876 0.122 -1.636
LOL CG C CH1 0.000 -4.230 -0.321 -0.019
LOL HG H H 0.000 -4.795 0.620 -0.075
LOL CD2 C CH3 0.000 -4.144 -0.777 1.439
LOL HD23 H H 0.000 -3.652 -0.035 2.014
LOL HD22 H H 0.000 -5.120 -0.929 1.821
LOL HD21 H H 0.000 -3.600 -1.684 1.495
LOL CD1 C CH3 0.000 -4.942 -1.393 -0.847
LOL HD13 H H 0.000 -4.397 -2.301 -0.795
LOL HD12 H H 0.000 -5.918 -1.546 -0.465
LOL HD11 H H 0.000 -5.004 -1.078 -1.856
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
LOL OXT n/a C START
LOL HXT OXT . .
LOL C OXT CA .
LOL HC C . .
LOL O C HO .
LOL HO O . .
LOL CA C CB .
LOL HA CA . .
LOL N CA H .
LOL H2 N . .
LOL H N . .
LOL CB CA CG .
LOL HB3 CB . .
LOL HB2 CB . .
LOL CG CB CD1 .
LOL HG CG . .
LOL CD2 CG HD21 .
LOL HD23 CD2 . .
LOL HD22 CD2 . .
LOL HD21 CD2 . .
LOL CD1 CG HD11 .
LOL HD13 CD1 . .
LOL HD12 CD1 . .
LOL 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
LOL CD1 CG single 1.524 0.020
LOL HD11 CD1 single 1.059 0.020
LOL HD12 CD1 single 1.059 0.020
LOL HD13 CD1 single 1.059 0.020
LOL CD2 CG single 1.524 0.020
LOL HD21 CD2 single 1.059 0.020
LOL HD22 CD2 single 1.059 0.020
LOL HD23 CD2 single 1.059 0.020
LOL CG CB single 1.524 0.020
LOL HG CG single 1.099 0.020
LOL CB CA single 1.524 0.020
LOL HB3 CB single 1.092 0.020
LOL HB2 CB single 1.092 0.020
LOL N CA single 1.450 0.020
LOL H N single 1.010 0.020
LOL H2 N single 1.010 0.020
LOL CA C single 1.524 0.020
LOL HA CA single 1.099 0.020
LOL O C single 1.432 0.020
LOL C OXT single 1.432 0.020
LOL HC C single 1.099 0.020
LOL HO O single 0.967 0.020
LOL HXT OXT single 0.967 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
LOL HXT OXT C 109.470 3.000
LOL OXT C HC 109.470 3.000
LOL OXT C O 109.500 3.000
LOL OXT C CA 109.470 3.000
LOL HC C O 109.470 3.000
LOL HC C CA 108.340 3.000
LOL O C CA 109.470 3.000
LOL C O HO 109.470 3.000
LOL C CA HA 108.340 3.000
LOL C CA N 109.470 3.000
LOL C CA CB 111.000 3.000
LOL HA CA N 109.470 3.000
LOL HA CA CB 108.340 3.000
LOL N CA CB 109.470 3.000
LOL CA N H2 120.000 3.000
LOL CA N H 120.000 3.000
LOL H2 N H 120.000 3.000
LOL CA CB HB3 109.470 3.000
LOL CA CB HB2 109.470 3.000
LOL CA CB CG 111.000 3.000
LOL HB3 CB HB2 107.900 3.000
LOL HB3 CB CG 109.470 3.000
LOL HB2 CB CG 109.470 3.000
LOL CB CG HG 108.340 3.000
LOL CB CG CD2 111.000 3.000
LOL CB CG CD1 111.000 3.000
LOL HG CG CD2 108.340 3.000
LOL HG CG CD1 108.340 3.000
LOL CD2 CG CD1 111.000 3.000
LOL CG CD2 HD23 109.470 3.000
LOL CG CD2 HD22 109.470 3.000
LOL CG CD2 HD21 109.470 3.000
LOL HD23 CD2 HD22 109.470 3.000
LOL HD23 CD2 HD21 109.470 3.000
LOL HD22 CD2 HD21 109.470 3.000
LOL CG CD1 HD13 109.470 3.000
LOL CG CD1 HD12 109.470 3.000
LOL CG CD1 HD11 109.470 3.000
LOL HD13 CD1 HD12 109.470 3.000
LOL HD13 CD1 HD11 109.470 3.000
LOL 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
LOL var_1 HXT OXT C CA -59.945 20.000 1
LOL var_2 OXT C O HO 59.996 20.000 1
LOL var_3 OXT C CA CB -60.031 20.000 3
LOL var_4 C CA N H 65.607 20.000 1
LOL var_5 C CA CB CG 174.885 20.000 3
LOL var_6 CA CB CG CD1 174.164 20.000 3
LOL var_7 CB CG CD2 HD21 -60.000 20.000 3
LOL var_8 CB CG CD1 HD11 -60.115 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
LOL chir_01 CG CD1 CD2 CB negativ
LOL chir_02 CA CB N C positiv
LOL chir_03 C CA O OXT 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
LOL plan-1 N 0.020
LOL plan-1 CA 0.000
LOL plan-1 H 0.000
LOL plan-1 H2 0.000
# ------------------------------------------------------
|
