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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
0AH 0AH 'O-(bromoacetyl)-L-serine ' peptide 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0AH
#
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
0AH N N NH2 0.000 0.000 0.000 0.000
0AH HN1 H H 0.000 0.880 -0.113 -0.490
0AH HN2 H H 0.000 -0.416 0.921 0.067
0AH CA C CH1 0.000 -0.666 -1.161 0.607
0AH HA H H 0.000 -0.691 -1.039 1.699
0AH CB C CH2 0.000 -2.095 -1.266 0.072
0AH HBC1 H H 0.000 -2.528 -2.193 0.454
0AH HBC2 H H 0.000 -2.042 -1.312 -1.017
0AH O2 O O2 -0.500 -2.948 -0.109 0.483
0AH C1 C C 0.000 -4.145 -0.052 0.122
0AH O1 O O -0.500 -4.629 -0.965 -0.583
0AH C2 C CH2 0.000 -5.002 1.116 0.537
0AH H2C2 H H 0.000 -4.566 2.041 0.155
0AH H2C1 H H 0.000 -5.052 1.161 1.627
0AH BR2 BR BR 0.000 -6.814 0.891 -0.195
0AH C C C 0.000 0.094 -2.414 0.259
0AH O O OC -0.500 0.874 -2.422 -0.719
0AH OXT O OC -0.500 -0.054 -3.447 0.949
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
0AH N n/a CA START
0AH HN1 N . .
0AH HN2 N . .
0AH CA N C .
0AH HA CA . .
0AH CB CA O2 .
0AH HBC1 CB . .
0AH HBC2 CB . .
0AH O2 CB C1 .
0AH C1 O2 C2 .
0AH O1 C1 . .
0AH C2 C1 BR2 .
0AH H2C2 C2 . .
0AH H2C1 C2 . .
0AH BR2 C2 . .
0AH C CA . END
0AH O C . .
0AH 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
0AH CA N single 1.450 0.020
0AH C CA single 1.500 0.020
0AH CB CA single 1.524 0.020
0AH HA CA single 1.099 0.020
0AH O C deloc 1.250 0.020
0AH OXT C deloc 1.250 0.020
0AH O2 CB single 1.426 0.020
0AH HBC1 CB single 1.092 0.020
0AH HBC2 CB single 1.092 0.020
0AH O1 C1 deloc 1.220 0.020
0AH C1 O2 deloc 1.454 0.020
0AH C2 C1 single 1.510 0.020
0AH BR2 C2 single 2.012 0.020
0AH H2C1 C2 single 1.092 0.020
0AH H2C2 C2 single 1.092 0.020
0AH HN1 N single 1.010 0.020
0AH 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
0AH HN1 N HN2 120.000 3.000
0AH HN1 N CA 120.000 3.000
0AH HN2 N CA 120.000 3.000
0AH N CA HA 109.470 3.000
0AH N CA CB 109.470 3.000
0AH N CA C 109.470 3.000
0AH HA CA CB 108.340 3.000
0AH HA CA C 108.810 3.000
0AH CB CA C 109.470 3.000
0AH CA CB HBC1 109.470 3.000
0AH CA CB HBC2 109.470 3.000
0AH CA CB O2 109.470 3.000
0AH HBC1 CB HBC2 107.900 3.000
0AH HBC1 CB O2 109.470 3.000
0AH HBC2 CB O2 109.470 3.000
0AH CB O2 C1 120.000 3.000
0AH O2 C1 O1 119.000 3.000
0AH O2 C1 C2 120.000 3.000
0AH O1 C1 C2 120.500 3.000
0AH C1 C2 H2C2 109.470 3.000
0AH C1 C2 H2C1 109.470 3.000
0AH C1 C2 BR2 109.500 3.000
0AH H2C2 C2 H2C1 107.900 3.000
0AH H2C2 C2 BR2 109.500 3.000
0AH H2C1 C2 BR2 109.500 3.000
0AH CA C O 118.500 3.000
0AH CA C OXT 118.500 3.000
0AH 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
0AH var_1 HN2 N CA C 175.000 20.000 1
0AH var_2 N CA CB O2 -65.048 20.000 3
0AH var_3 CA CB O2 C1 179.993 20.000 1
0AH var_4 CB O2 C1 C2 -179.974 20.000 1
0AH var_5 O2 C1 C2 BR2 -179.980 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
0AH 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
0AH plan-1 N 0.020
0AH plan-1 CA 0.020
0AH plan-1 HN1 0.020
0AH plan-1 HN2 0.020
0AH plan-2 C 0.020
0AH plan-2 CA 0.020
0AH plan-2 O 0.020
0AH plan-2 OXT 0.020
0AH plan-3 C1 0.020
0AH plan-3 O1 0.020
0AH plan-3 O2 0.020
0AH plan-3 C2 0.020
# ------------------------------------------------------
|
