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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
OLT OLT 'O-METHYL-L-THREONINE ' peptide 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OLT
#
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
OLT N N NH2 0.000 0.000 0.000 0.000
OLT HN1 H H 0.000 0.009 0.045 -1.012
OLT HN2 H H 0.000 0.865 0.134 0.511
OLT CA C CH1 0.000 -1.254 -0.257 0.720
OLT HCA H H 0.000 -1.187 -1.222 1.241
OLT CB C CH1 0.000 -1.495 0.858 1.739
OLT HB H H 0.000 -2.385 0.621 2.339
OLT CG2 C CH3 0.000 -0.278 0.979 2.660
OLT HG23 H H 0.000 -0.443 1.752 3.366
OLT HG22 H H 0.000 -0.126 0.063 3.169
OLT HG21 H H 0.000 0.581 1.208 2.083
OLT OG1 O O2 0.000 -1.699 2.095 1.054
OLT CD1 C CH3 0.000 -2.568 2.882 1.871
OLT HD13 H H 0.000 -2.749 3.813 1.401
OLT HD12 H H 0.000 -3.486 2.370 2.005
OLT HD11 H H 0.000 -2.115 3.045 2.815
OLT C C C 0.000 -2.398 -0.295 -0.262
OLT O O OC -0.500 -2.272 0.234 -1.389
OLT OXT O OC -0.500 -3.472 -0.855 0.050
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
OLT N n/a CA START
OLT HN1 N . .
OLT HN2 N . .
OLT CA N C .
OLT HCA CA . .
OLT CB CA OG1 .
OLT HB CB . .
OLT CG2 CB HG21 .
OLT HG23 CG2 . .
OLT HG22 CG2 . .
OLT HG21 CG2 . .
OLT OG1 CB CD1 .
OLT CD1 OG1 HD11 .
OLT HD13 CD1 . .
OLT HD12 CD1 . .
OLT HD11 CD1 . .
OLT C CA . END
OLT O C . .
OLT 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
OLT CA N single 1.450 0.020
OLT C CA single 1.500 0.020
OLT CB CA single 1.524 0.020
OLT HCA CA single 1.099 0.020
OLT O C deloc 1.250 0.020
OLT OXT C deloc 1.250 0.020
OLT OG1 CB single 1.426 0.020
OLT CG2 CB single 1.524 0.020
OLT HB CB single 1.099 0.020
OLT CD1 OG1 single 1.426 0.020
OLT HG21 CG2 single 1.059 0.020
OLT HG22 CG2 single 1.059 0.020
OLT HG23 CG2 single 1.059 0.020
OLT HD11 CD1 single 1.059 0.020
OLT HD12 CD1 single 1.059 0.020
OLT HD13 CD1 single 1.059 0.020
OLT HN1 N single 1.010 0.020
OLT 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
OLT HN1 N HN2 120.000 3.000
OLT HN1 N CA 120.000 3.000
OLT HN2 N CA 120.000 3.000
OLT N CA HCA 109.470 3.000
OLT N CA CB 109.470 3.000
OLT N CA C 109.470 3.000
OLT HCA CA CB 108.340 3.000
OLT HCA CA C 108.810 3.000
OLT CB CA C 109.470 3.000
OLT CA CB HB 108.340 3.000
OLT CA CB CG2 111.000 3.000
OLT CA CB OG1 109.470 3.000
OLT HB CB CG2 108.340 3.000
OLT HB CB OG1 109.470 3.000
OLT CG2 CB OG1 109.470 3.000
OLT CB CG2 HG23 109.470 3.000
OLT CB CG2 HG22 109.470 3.000
OLT CB CG2 HG21 109.470 3.000
OLT HG23 CG2 HG22 109.470 3.000
OLT HG23 CG2 HG21 109.470 3.000
OLT HG22 CG2 HG21 109.470 3.000
OLT CB OG1 CD1 111.800 3.000
OLT OG1 CD1 HD13 109.470 3.000
OLT OG1 CD1 HD12 109.470 3.000
OLT OG1 CD1 HD11 109.470 3.000
OLT HD13 CD1 HD12 109.470 3.000
OLT HD13 CD1 HD11 109.470 3.000
OLT HD12 CD1 HD11 109.470 3.000
OLT CA C O 118.500 3.000
OLT CA C OXT 118.500 3.000
OLT 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
OLT var_1 HN2 N CA C 175.000 20.000 1
OLT var_2 N CA CB OG1 64.959 20.000 3
OLT var_3 CA CB CG2 HG21 59.978 20.000 3
OLT var_4 CA CB OG1 CD1 149.978 20.000 1
OLT var_5 CB OG1 CD1 HD11 60.039 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
OLT chir_01 CA N C CB positiv
OLT chir_02 CB CA OG1 CG2 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
OLT plan-1 N 0.020
OLT plan-1 CA 0.020
OLT plan-1 HN1 0.020
OLT plan-1 HN2 0.020
OLT plan-2 C 0.020
OLT plan-2 CA 0.020
OLT plan-2 O 0.020
OLT plan-2 OXT 0.020
# ------------------------------------------------------
|
