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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
CMT CMT 'O-METHYLCYSTEINE ' non-polymer 17 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMT
#
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
CMT O O O -0.500 0.000 0.000 0.000
CMT C C C 0.000 -0.773 -0.496 -0.849
CMT OXT O O2 -0.500 -0.311 -1.165 -1.800
CMT C1 C CH3 0.000 1.155 -1.413 -1.988
CMT H13 H H 0.000 1.676 -0.491 -2.098
CMT H12 H H 0.000 1.555 -1.930 -1.146
CMT H11 H H 0.000 1.323 -2.003 -2.858
CMT CA C CH1 0.000 -2.260 -0.290 -0.726
CMT HA H H 0.000 -2.787 -1.153 -1.156
CMT N N NH2 0.000 -2.620 -0.154 0.692
CMT H2 H H 0.000 -1.923 -0.299 1.413
CMT H H H 0.000 -3.568 0.086 0.959
CMT CB C CH2 0.000 -2.663 0.979 -1.478
CMT HB2 H H 0.000 -2.395 0.877 -2.532
CMT HB3 H H 0.000 -2.138 1.836 -1.051
CMT SG S SH1 0.000 -4.454 1.228 -1.329
CMT HG H H 0.000 -4.499 2.346 -2.047
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
CMT O n/a C START
CMT C O CA .
CMT OXT C C1 .
CMT C1 OXT H11 .
CMT H13 C1 . .
CMT H12 C1 . .
CMT H11 C1 . .
CMT CA C CB .
CMT HA CA . .
CMT N CA H .
CMT H2 N . .
CMT H N . .
CMT CB CA SG .
CMT HB2 CB . .
CMT HB3 CB . .
CMT SG CB HG .
CMT HG SG . 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
CMT N CA single 1.450 0.020
CMT H N single 1.010 0.020
CMT H2 N single 1.010 0.020
CMT CA C single 1.500 0.020
CMT CB CA single 1.524 0.020
CMT HA CA single 1.099 0.020
CMT C O deloc 1.220 0.020
CMT OXT C deloc 1.454 0.020
CMT SG CB single 1.810 0.020
CMT HB2 CB single 1.092 0.020
CMT HB3 CB single 1.092 0.020
CMT HG SG single 1.330 0.020
CMT C1 OXT single 1.426 0.020
CMT H11 C1 single 1.059 0.020
CMT H12 C1 single 1.059 0.020
CMT H13 C1 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
CMT O C OXT 119.000 3.000
CMT O C CA 120.500 3.000
CMT OXT C CA 120.000 3.000
CMT C OXT C1 120.000 3.000
CMT OXT C1 H13 109.470 3.000
CMT OXT C1 H12 109.470 3.000
CMT OXT C1 H11 109.470 3.000
CMT H13 C1 H12 109.470 3.000
CMT H13 C1 H11 109.470 3.000
CMT H12 C1 H11 109.470 3.000
CMT C CA HA 108.810 3.000
CMT C CA N 109.470 3.000
CMT C CA CB 109.470 3.000
CMT HA CA N 109.470 3.000
CMT HA CA CB 108.340 3.000
CMT N CA CB 109.470 3.000
CMT CA N H2 120.000 3.000
CMT CA N H 120.000 3.000
CMT H2 N H 120.000 3.000
CMT CA CB HB2 109.470 3.000
CMT CA CB HB3 109.470 3.000
CMT CA CB SG 112.500 3.000
CMT HB2 CB HB3 107.900 3.000
CMT HB2 CB SG 109.470 3.000
CMT HB3 CB SG 109.470 3.000
CMT CB SG HG 96.000 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
CMT var_1 O C OXT C1 -0.057 20.000 1
CMT var_2 C OXT C1 H11 -179.947 20.000 1
CMT var_3 O C CA CB 90.039 20.000 3
CMT var_4 C CA N H 173.720 20.000 1
CMT var_5 C CA CB SG -179.968 20.000 3
CMT var_6 CA CB SG HG -179.959 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
CMT chir_01 CA N C CB 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
CMT plan-1 N 0.020
CMT plan-1 CA 0.020
CMT plan-1 H 0.020
CMT plan-1 H2 0.020
CMT plan-2 C 0.020
CMT plan-2 CA 0.020
CMT plan-2 O 0.020
CMT plan-2 OXT 0.020
# ------------------------------------------------------
|
