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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
MHO MHO 'S-OXYMETHIONINE ' peptide 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHO
#
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
MHO N N NH2 0.000 0.000 0.000 0.000
MHO HN1 H H 0.000 0.916 -0.407 0.150
MHO HN2 H H 0.000 -0.420 -0.047 -0.921
MHO CA C CH1 0.000 -0.712 0.652 1.107
MHO HA H H 0.000 -0.821 1.724 0.891
MHO CB C CH2 0.000 -2.095 0.021 1.267
MHO HB2 H H 0.000 -2.622 0.506 2.091
MHO HB3 H H 0.000 -1.985 -1.044 1.483
MHO CG C CH2 0.000 -2.891 0.201 -0.027
MHO HG2 H H 0.000 -2.361 -0.284 -0.849
MHO HG3 H H 0.000 -2.998 1.266 -0.242
MHO SD S S3 0.000 -4.532 -0.548 0.164
MHO CE C CH3 0.000 -5.231 -0.195 -1.473
MHO HE3 H H 0.000 -5.260 0.856 -1.650
MHO HE2 H H 0.000 -4.642 -0.647 -2.238
MHO HE1 H H 0.000 -6.225 -0.575 -1.546
MHO OD1 O O 0.000 -4.395 -1.952 0.327
MHO C C C 0.000 0.073 0.476 2.381
MHO O O OC -0.500 0.785 -0.540 2.542
MHO OXT O OC -0.500 0.011 1.345 3.279
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
MHO N n/a CA START
MHO HN1 N . .
MHO HN2 N . .
MHO CA N C .
MHO HA CA . .
MHO CB CA CG .
MHO HB2 CB . .
MHO HB3 CB . .
MHO CG CB SD .
MHO HG2 CG . .
MHO HG3 CG . .
MHO SD CG OD1 .
MHO CE SD HE1 .
MHO HE3 CE . .
MHO HE2 CE . .
MHO HE1 CE . .
MHO OD1 SD . .
MHO C CA . END
MHO O C . .
MHO 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
MHO CA N single 1.450 0.020
MHO CB CA single 1.524 0.020
MHO C CA single 1.500 0.020
MHO HA CA single 1.099 0.020
MHO CG CB single 1.524 0.020
MHO HB2 CB single 1.092 0.020
MHO HB3 CB single 1.092 0.020
MHO SD CG single 1.707 0.020
MHO HG2 CG single 1.092 0.020
MHO HG3 CG single 1.092 0.020
MHO CE SD single 1.707 0.020
MHO OD1 SD double 1.480 0.020
MHO HE1 CE single 1.059 0.020
MHO HE2 CE single 1.059 0.020
MHO HE3 CE single 1.059 0.020
MHO O C deloc 1.250 0.020
MHO OXT C deloc 1.250 0.020
MHO HN1 N single 1.010 0.020
MHO 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
MHO HN1 N HN2 120.000 3.000
MHO HN1 N CA 120.000 3.000
MHO HN2 N CA 120.000 3.000
MHO N CA HA 109.470 3.000
MHO N CA CB 109.470 3.000
MHO N CA C 109.470 3.000
MHO HA CA CB 108.340 3.000
MHO HA CA C 108.810 3.000
MHO CB CA C 109.470 3.000
MHO CA CB HB2 109.470 3.000
MHO CA CB HB3 109.470 3.000
MHO CA CB CG 111.000 3.000
MHO HB2 CB HB3 107.900 3.000
MHO HB2 CB CG 109.470 3.000
MHO HB3 CB CG 109.470 3.000
MHO CB CG HG2 109.470 3.000
MHO CB CG HG3 109.470 3.000
MHO CB CG SD 109.500 3.000
MHO HG2 CG HG3 107.900 3.000
MHO HG2 CG SD 109.500 3.000
MHO HG3 CG SD 109.500 3.000
MHO CG SD CE 100.012 3.000
MHO CG SD OD1 109.462 3.000
MHO CE SD OD1 109.487 3.000
MHO SD CE HE3 109.500 3.000
MHO SD CE HE2 109.500 3.000
MHO SD CE HE1 109.500 3.000
MHO HE3 CE HE2 109.470 3.000
MHO HE3 CE HE1 109.470 3.000
MHO HE2 CE HE1 109.470 3.000
MHO CA C O 118.500 3.000
MHO CA C OXT 118.500 3.000
MHO 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
MHO var_1 HN2 N CA C 175.000 20.000 1
MHO var_2 N CA CB CG -59.991 20.000 3
MHO var_3 CA CB CG SD -179.976 20.000 3
MHO var_4 CB CG SD OD1 -65.041 20.000 1
MHO var_5 CG SD CE HE1 -179.992 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
MHO chir_01 CA N CB C negativ
MHO chir_02 SD CG CE OD1 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
MHO plan-1 N 0.020
MHO plan-1 CA 0.020
MHO plan-1 HN1 0.020
MHO plan-1 HN2 0.020
MHO plan-2 C 0.020
MHO plan-2 CA 0.020
MHO plan-2 O 0.020
MHO plan-2 OXT 0.020
# ------------------------------------------------------
|
