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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
HMB HMB '(4S)-4-hydroxy-4-methoxybutanoic aci' non-polymer 18 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HMB
#
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
HMB O4 O OC -0.500 0.000 0.000 0.000
HMB C C C 0.000 -1.133 0.497 0.183
HMB O O OC -0.500 -1.243 1.638 0.683
HMB CA C CH2 0.000 -2.367 -0.280 -0.199
HMB HA1 H H 0.000 -2.395 -1.217 0.361
HMB HA2 H H 0.000 -2.342 -0.498 -1.269
HMB CB C CH2 0.000 -3.613 0.548 0.126
HMB HB1 H H 0.000 -3.583 1.484 -0.434
HMB HB2 H H 0.000 -3.635 0.765 1.196
HMB CG C CH1 0.000 -4.864 -0.242 -0.263
HMB HG H H 0.000 -4.798 -0.537 -1.319
HMB OD1 O OH1 0.000 -4.963 -1.410 0.553
HMB HD1 H H 0.000 -5.021 -1.150 1.483
HMB OD2 O O2 0.000 -6.021 0.575 -0.067
HMB CE C CH3 0.000 -7.240 -0.028 -0.507
HMB HE3 H H 0.000 -7.402 -0.929 0.025
HMB HE2 H H 0.000 -8.047 0.635 -0.331
HMB HE1 H H 0.000 -7.177 -0.238 -1.544
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
HMB O4 n/a C START
HMB C O4 CA .
HMB O C . .
HMB CA C CB .
HMB HA1 CA . .
HMB HA2 CA . .
HMB CB CA CG .
HMB HB1 CB . .
HMB HB2 CB . .
HMB CG CB OD2 .
HMB HG CG . .
HMB OD1 CG HD1 .
HMB HD1 OD1 . .
HMB OD2 CG CE .
HMB CE OD2 HE1 .
HMB HE3 CE . .
HMB HE2 CE . .
HMB HE1 CE . 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
HMB CB CA single 1.524 0.020
HMB CA C single 1.510 0.020
HMB HA1 CA single 1.092 0.020
HMB HA2 CA single 1.092 0.020
HMB CG CB single 1.524 0.020
HMB HB1 CB single 1.092 0.020
HMB HB2 CB single 1.092 0.020
HMB OD1 CG single 1.432 0.020
HMB OD2 CG single 1.426 0.020
HMB HG CG single 1.099 0.020
HMB CE OD2 single 1.426 0.020
HMB HE1 CE single 1.059 0.020
HMB HE2 CE single 1.059 0.020
HMB HE3 CE single 1.059 0.020
HMB O C deloc 1.250 0.020
HMB C O4 deloc 1.250 0.020
HMB HD1 OD1 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
HMB O4 C O 123.000 3.000
HMB O4 C CA 118.500 3.000
HMB O C CA 118.500 3.000
HMB C CA HA1 109.470 3.000
HMB C CA HA2 109.470 3.000
HMB C CA CB 109.470 3.000
HMB HA1 CA HA2 107.900 3.000
HMB HA1 CA CB 109.470 3.000
HMB HA2 CA CB 109.470 3.000
HMB CA CB HB1 109.470 3.000
HMB CA CB HB2 109.470 3.000
HMB CA CB CG 111.000 3.000
HMB HB1 CB HB2 107.900 3.000
HMB HB1 CB CG 109.470 3.000
HMB HB2 CB CG 109.470 3.000
HMB CB CG HG 108.340 3.000
HMB CB CG OD1 109.470 3.000
HMB CB CG OD2 109.470 3.000
HMB HG CG OD1 109.470 3.000
HMB HG CG OD2 109.470 3.000
HMB OD1 CG OD2 109.470 3.000
HMB CG OD1 HD1 109.470 3.000
HMB CG OD2 CE 111.800 3.000
HMB OD2 CE HE3 109.470 3.000
HMB OD2 CE HE2 109.470 3.000
HMB OD2 CE HE1 109.470 3.000
HMB HE3 CE HE2 109.470 3.000
HMB HE3 CE HE1 109.470 3.000
HMB HE2 CE HE1 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
HMB var_1 O4 C CA CB -179.984 20.000 3
HMB var_2 C CA CB CG 179.990 20.000 3
HMB var_3 CA CB CG OD2 -175.036 20.000 3
HMB var_4 CB CG OD1 HD1 59.948 20.000 1
HMB var_5 CB CG OD2 CE 175.003 20.000 1
HMB var_6 CG OD2 CE HE1 -59.943 20.000 1
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
HMB chir_01 CG CB OD1 OD2 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
HMB plan-1 C 0.020
HMB plan-1 CA 0.000
HMB plan-1 O 0.000
HMB plan-1 O4 0.000
# ------------------------------------------------------
|
