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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
23S 23S '(S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PY' peptide 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_23S
#
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
23S N N NH2 0.000 0.000 0.000 0.000
23S HN1 H H 0.000 0.804 -0.615 0.040
23S HN2 H H 0.000 -0.838 -0.309 -0.479
23S CA C CH1 0.000 0.049 1.327 0.629
23S HA H H 0.000 -0.029 2.103 -0.145
23S CB C CH2 0.000 -1.116 1.469 1.611
23S HB1 H H 0.000 -1.028 2.418 2.144
23S HB2 H H 0.000 -1.088 0.646 2.329
23S CG C CR5 0.000 -2.419 1.434 0.854
23S CD1 C CR15 0.000 -3.109 2.502 0.428
23S HD1 H H 0.000 -2.823 3.537 0.570
23S NE1 N NR15 0.000 -4.232 2.067 -0.215
23S HNE1 H H 0.000 -4.956 2.673 -0.649
23S CD2 C CR55 0.000 -3.137 0.248 0.463
23S CZ3 C CR15 0.000 -2.964 -1.201 0.589
23S HZ3 H H 0.000 -2.083 -1.571 1.099
23S CZ2 C CR15 0.000 -3.829 -2.083 0.112
23S HZ2 H H 0.000 -3.793 -3.164 0.161
23S SEL SE SE 0.000 -5.205 -0.922 -0.715
23S CE2 C CR55 0.000 -4.245 0.721 -0.193
23S C C C 0.000 1.352 1.484 1.370
23S O O OC -0.500 2.011 0.473 1.697
23S OXT O OC -0.500 1.773 2.626 1.657
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
23S N n/a CA START
23S HN1 N . .
23S HN2 N . .
23S CA N C .
23S HA CA . .
23S CB CA CG .
23S HB1 CB . .
23S HB2 CB . .
23S CG CB CD2 .
23S CD1 CG NE1 .
23S HD1 CD1 . .
23S NE1 CD1 HNE1 .
23S HNE1 NE1 . .
23S CD2 CG CZ3 .
23S CZ3 CD2 CZ2 .
23S HZ3 CZ3 . .
23S CZ2 CZ3 SEL .
23S HZ2 CZ2 . .
23S SEL CZ2 CE2 .
23S CE2 SEL . .
23S C CA . END
23S O C . .
23S OXT C . .
23S CD2 CE2 . ADD
23S CE2 NE1 . 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
23S CD2 CE2 double 1.390 0.020
23S CD2 CG single 1.490 0.020
23S CZ3 CD2 single 1.390 0.020
23S CE2 NE1 single 1.395 0.020
23S CE2 SEL single 1.570 0.020
23S NE1 CD1 single 1.350 0.020
23S CD1 CG double 1.387 0.020
23S HD1 CD1 single 1.083 0.020
23S CG CB single 1.510 0.020
23S SEL CZ2 single 1.620 0.020
23S CZ2 CZ3 double 1.380 0.020
23S HZ2 CZ2 single 1.083 0.020
23S HZ3 CZ3 single 1.083 0.020
23S CB CA single 1.524 0.020
23S HB1 CB single 1.092 0.020
23S HB2 CB single 1.092 0.020
23S CA N single 1.450 0.020
23S C CA single 1.500 0.020
23S HA CA single 1.099 0.020
23S O C deloc 1.250 0.020
23S OXT C deloc 1.250 0.020
23S HNE1 NE1 single 1.040 0.020
23S HN1 N single 1.010 0.020
23S 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
23S HN1 N HN2 120.000 3.000
23S HN1 N CA 120.000 3.000
23S HN2 N CA 120.000 3.000
23S N CA HA 109.470 3.000
23S N CA CB 109.470 3.000
23S N CA C 109.470 3.000
23S HA CA CB 108.340 3.000
23S HA CA C 108.810 3.000
23S CB CA C 109.470 3.000
23S CA CB HB1 109.470 3.000
23S CA CB HB2 109.470 3.000
23S CA CB CG 109.470 3.000
23S HB1 CB HB2 107.900 3.000
23S HB1 CB CG 109.470 3.000
23S HB2 CB CG 109.470 3.000
23S CB CG CD1 126.000 3.000
23S CB CG CD2 108.000 3.000
23S CD1 CG CD2 108.000 3.000
23S CG CD1 HD1 126.000 3.000
23S CG CD1 NE1 108.000 3.000
23S HD1 CD1 NE1 126.000 3.000
23S CD1 NE1 HNE1 126.000 3.000
23S CD1 NE1 CE2 108.000 3.000
23S HNE1 NE1 CE2 108.000 3.000
23S CG CD2 CZ3 108.000 3.000
23S CG CD2 CE2 108.000 3.000
23S CZ3 CD2 CE2 108.000 3.000
23S CD2 CZ3 HZ3 108.000 3.000
23S CD2 CZ3 CZ2 108.000 3.000
23S HZ3 CZ3 CZ2 126.000 3.000
23S CZ3 CZ2 HZ2 126.000 3.000
23S CZ3 CZ2 SEL 108.000 3.000
23S HZ2 CZ2 SEL 108.000 3.000
23S CZ2 SEL CE2 98.000 3.000
23S SEL CE2 CD2 108.000 3.000
23S SEL CE2 NE1 108.000 3.000
23S CD2 CE2 NE1 108.000 3.000
23S CA C O 118.500 3.000
23S CA C OXT 118.500 3.000
23S 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
23S var_1 HN2 N CA C 175.000 20.000 1
23S var_2 N CA CB CG -65.013 20.000 3
23S var_3 CA CB CG CD2 84.984 20.000 2
23S CONST_1 CB CG CD1 NE1 180.000 0.000 0
23S CONST_2 CG CD1 NE1 CE2 0.000 0.000 0
23S CONST_3 CB CG CD2 CZ3 0.000 0.000 0
23S CONST_4 CG CD2 CE2 SEL 180.000 0.000 0
23S CONST_5 CG CD2 CZ3 CZ2 180.000 0.000 0
23S CONST_6 CD2 CZ3 CZ2 SEL 0.000 0.000 0
23S CONST_7 CZ3 CZ2 SEL CE2 0.000 0.000 0
23S CONST_8 CZ2 SEL CE2 CD2 0.000 0.000 0
23S CONST_9 SEL CE2 NE1 CD1 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
23S chir_01 CA CB N C 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
23S plan-1 CD2 0.020
23S plan-1 CE2 0.020
23S plan-1 CG 0.020
23S plan-1 CZ3 0.020
23S plan-1 SEL 0.020
23S plan-1 CZ2 0.020
23S plan-1 NE1 0.020
23S plan-1 CD1 0.020
23S plan-1 HNE1 0.020
23S plan-1 HD1 0.020
23S plan-1 CB 0.020
23S plan-1 HZ2 0.020
23S plan-1 HZ3 0.020
23S plan-2 N 0.020
23S plan-2 CA 0.020
23S plan-2 HN1 0.020
23S plan-2 HN2 0.020
23S plan-3 C 0.020
23S plan-3 CA 0.020
23S plan-3 O 0.020
23S plan-3 OXT 0.020
# ------------------------------------------------------
|
