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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
32S 32S '(S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PY' peptide 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_32S
#
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
32S N N NH2 0.000 0.000 0.000 0.000
32S HN1 H H 0.000 0.741 0.691 -0.012
32S HN2 H H 0.000 -0.807 0.147 0.596
32S CA C CH1 0.000 0.094 -1.203 -0.838
32S HA H H 0.000 0.163 -2.093 -0.197
32S CB C CH2 0.000 -1.151 -1.307 -1.722
32S HB1 H H 0.000 -1.039 -2.149 -2.409
32S HB2 H H 0.000 -1.267 -0.385 -2.295
32S CG C CR5 0.000 -2.366 -1.520 -0.856
32S CD1 C CR15 0.000 -2.931 -2.707 -0.546
32S HD1 H H 0.000 -2.587 -3.678 -0.881
32S NE1 N NR15 0.000 -4.003 -2.479 0.256
32S HNE1 H H 0.000 -4.623 -3.214 0.652
32S CE2 C CR55 0.000 -4.145 -1.107 0.469
32S CZ2 C CR15 0.000 -5.058 -0.237 1.202
32S HZ2 H H 0.000 -5.870 -0.694 1.755
32S CZ3 C CR15 0.000 -4.948 1.086 1.226
32S HZ3 H H 0.000 -5.571 1.811 1.737
32S SEL SE SE 0.000 -3.353 1.398 0.093
32S CD2 C CR55 0.000 -3.114 -0.533 -0.235
32S C C C 0.000 1.321 -1.114 -1.708
32S O O OC -0.500 1.856 -0.004 -1.924
32S OXT O OC -0.500 1.806 -2.150 -2.215
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
32S N n/a CA START
32S HN1 N . .
32S HN2 N . .
32S CA N C .
32S HA CA . .
32S CB CA CG .
32S HB1 CB . .
32S HB2 CB . .
32S CG CB CD1 .
32S CD1 CG NE1 .
32S HD1 CD1 . .
32S NE1 CD1 CE2 .
32S HNE1 NE1 . .
32S CE2 NE1 CZ2 .
32S CZ2 CE2 CZ3 .
32S HZ2 CZ2 . .
32S CZ3 CZ2 SEL .
32S HZ3 CZ3 . .
32S SEL CZ3 CD2 .
32S CD2 SEL . .
32S C CA . END
32S O C . .
32S OXT C . .
32S CG CD2 . ADD
32S CD2 CE2 . ADD
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
32S CA N single 1.450 0.020
32S CB CA single 1.524 0.020
32S C CA single 1.500 0.020
32S HA CA single 1.099 0.020
32S CG CB single 1.510 0.020
32S HB1 CB single 1.092 0.020
32S HB2 CB single 1.092 0.020
32S CG CD2 single 1.490 0.020
32S CD1 CG double 1.387 0.020
32S CD2 CE2 double 1.390 0.020
32S CD2 SEL single 1.570 0.020
32S CE2 NE1 single 1.395 0.020
32S CZ2 CE2 single 1.390 0.020
32S SEL CZ3 single 1.620 0.020
32S NE1 CD1 single 1.350 0.020
32S HD1 CD1 single 1.083 0.020
32S CZ3 CZ2 double 1.380 0.020
32S HZ2 CZ2 single 1.083 0.020
32S HZ3 CZ3 single 1.083 0.020
32S O C deloc 1.250 0.020
32S OXT C deloc 1.250 0.020
32S HN1 N single 1.010 0.020
32S HN2 N single 1.010 0.020
32S HNE1 NE1 single 1.040 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
32S HN1 N HN2 120.000 3.000
32S HN1 N CA 120.000 3.000
32S HN2 N CA 120.000 3.000
32S N CA HA 109.470 3.000
32S N CA CB 109.470 3.000
32S N CA C 109.470 3.000
32S HA CA CB 108.340 3.000
32S HA CA C 108.810 3.000
32S CB CA C 109.470 3.000
32S CA CB HB1 109.470 3.000
32S CA CB HB2 109.470 3.000
32S CA CB CG 109.470 3.000
32S HB1 CB HB2 107.900 3.000
32S HB1 CB CG 109.470 3.000
32S HB2 CB CG 109.470 3.000
32S CB CG CD1 126.000 3.000
32S CB CG CD2 108.000 3.000
32S CD1 CG CD2 108.000 3.000
32S CG CD1 HD1 126.000 3.000
32S CG CD1 NE1 108.000 3.000
32S HD1 CD1 NE1 126.000 3.000
32S CD1 NE1 HNE1 126.000 3.000
32S CD1 NE1 CE2 108.000 3.000
32S HNE1 NE1 CE2 108.000 3.000
32S NE1 CE2 CZ2 108.000 3.000
32S NE1 CE2 CD2 108.000 3.000
32S CZ2 CE2 CD2 108.000 3.000
32S CE2 CZ2 HZ2 108.000 3.000
32S CE2 CZ2 CZ3 108.000 3.000
32S HZ2 CZ2 CZ3 126.000 3.000
32S CZ2 CZ3 HZ3 126.000 3.000
32S CZ2 CZ3 SEL 108.000 3.000
32S HZ3 CZ3 SEL 108.000 3.000
32S CZ3 SEL CD2 98.000 3.000
32S SEL CD2 CG 108.000 3.000
32S SEL CD2 CE2 108.000 3.000
32S CG CD2 CE2 108.000 3.000
32S CA C O 118.500 3.000
32S CA C OXT 118.500 3.000
32S 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
32S var_1 HN2 N CA C 175.000 20.000 1
32S var_2 N CA CB CG -65.063 20.000 3
32S var_3 CA CB CG CD1 -95.263 20.000 2
32S CONST_1 CB CG CD2 SEL 0.000 0.000 0
32S CONST_2 CB CG CD1 NE1 180.000 0.000 0
32S CONST_3 CG CD1 NE1 CE2 0.000 0.000 0
32S CONST_4 CD1 NE1 CE2 CZ2 180.000 0.000 0
32S CONST_5 NE1 CE2 CZ2 CZ3 180.000 0.000 0
32S CONST_6 CE2 CZ2 CZ3 SEL 0.000 0.000 0
32S CONST_7 CZ2 CZ3 SEL CD2 0.000 0.000 0
32S CONST_8 CZ3 SEL CD2 CG 180.000 0.000 0
32S CONST_9 SEL CD2 CE2 NE1 180.000 0.000 0
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
32S chir_01 CA N CB C 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
32S plan-1 N 0.020
32S plan-1 CA 0.020
32S plan-1 HN1 0.020
32S plan-1 HN2 0.020
32S plan-2 CG 0.020
32S plan-2 CB 0.020
32S plan-2 CD2 0.020
32S plan-2 CD1 0.020
32S plan-2 NE1 0.020
32S plan-2 CE2 0.020
32S plan-2 SEL 0.020
32S plan-2 CZ2 0.020
32S plan-2 CZ3 0.020
32S plan-2 HD1 0.020
32S plan-2 HNE1 0.020
32S plan-2 HZ2 0.020
32S plan-2 HZ3 0.020
32S plan-3 C 0.020
32S plan-3 CA 0.020
32S plan-3 O 0.020
32S plan-3 OXT 0.020
# ------------------------------------------------------
|
