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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
0AF 0AF '7-hydroxy-L-tryptophan ' peptide 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0AF
#
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
0AF N N NH2 0.000 0.000 0.000 0.000
0AF HN1 H H 0.000 0.908 0.237 -0.382
0AF HN2 H H 0.000 -0.269 0.368 0.905
0AF CA C CH1 0.000 -0.918 -0.868 -0.751
0AF HA H H 0.000 -1.069 -1.806 -0.199
0AF CB C CH2 0.000 -2.261 -0.158 -0.927
0AF HBC1 H H 0.000 -2.912 -0.763 -1.562
0AF HBC2 H H 0.000 -2.099 0.815 -1.397
0AF CG C CR5 0.000 -2.908 0.035 0.420
0AF CD2 C CR56 0.000 -2.663 1.136 1.354
0AF CE3 C CR16 0.000 -1.840 2.266 1.329
0AF HE3 H H 0.000 -1.205 2.456 0.472
0AF CZ3 C CR16 0.000 -1.838 3.130 2.387
0AF HZ3 H H 0.000 -1.201 4.005 2.363
0AF CH2 C CR16 0.000 -2.645 2.896 3.491
0AF HH2 H H 0.000 -2.631 3.589 4.322
0AF CZ2 C CR6 0.000 -3.468 1.786 3.539
0AF O1 O OH1 0.000 -4.256 1.567 4.624
0AF H1 H H 0.000 -3.772 1.035 5.270
0AF CE2 C CR56 0.000 -3.485 0.892 2.466
0AF NE1 N NR15 0.000 -4.172 -0.275 2.217
0AF HNE1 H H 0.000 -4.860 -0.713 2.862
0AF CD1 C CR15 0.000 -3.814 -0.773 0.994
0AF HD1 H H 0.000 -4.203 -1.683 0.555
0AF C C C 0.000 -0.328 -1.171 -2.105
0AF O O OC -0.500 0.564 -0.432 -2.579
0AF OXT O OC -0.500 -0.731 -2.161 -2.755
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
0AF N n/a CA START
0AF HN1 N . .
0AF HN2 N . .
0AF CA N C .
0AF HA CA . .
0AF CB CA CG .
0AF HBC1 CB . .
0AF HBC2 CB . .
0AF CG CB CD2 .
0AF CD2 CG CE3 .
0AF CE3 CD2 CZ3 .
0AF HE3 CE3 . .
0AF CZ3 CE3 CH2 .
0AF HZ3 CZ3 . .
0AF CH2 CZ3 CZ2 .
0AF HH2 CH2 . .
0AF CZ2 CH2 CE2 .
0AF O1 CZ2 H1 .
0AF H1 O1 . .
0AF CE2 CZ2 NE1 .
0AF NE1 CE2 CD1 .
0AF HNE1 NE1 . .
0AF CD1 NE1 HD1 .
0AF HD1 CD1 . .
0AF C CA . END
0AF O C . .
0AF OXT C . .
0AF CG CD1 . ADD
0AF 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
0AF CA N single 1.450 0.020
0AF C CA single 1.500 0.020
0AF CB CA single 1.524 0.020
0AF HA CA single 1.099 0.020
0AF O C deloc 1.250 0.020
0AF OXT C deloc 1.250 0.020
0AF CG CB single 1.510 0.020
0AF HBC1 CB single 1.092 0.020
0AF HBC2 CB single 1.092 0.020
0AF CG CD1 double 1.387 0.020
0AF CD2 CG single 1.490 0.020
0AF CD1 NE1 single 1.350 0.020
0AF HD1 CD1 single 1.083 0.020
0AF CD2 CE2 double 1.490 0.020
0AF CE3 CD2 single 1.390 0.020
0AF NE1 CE2 single 1.340 0.020
0AF CE2 CZ2 single 1.490 0.020
0AF CZ3 CE3 double 1.390 0.020
0AF HE3 CE3 single 1.083 0.020
0AF O1 CZ2 single 1.362 0.020
0AF CZ2 CH2 double 1.390 0.020
0AF H1 O1 single 0.967 0.020
0AF CH2 CZ3 single 1.390 0.020
0AF HZ3 CZ3 single 1.083 0.020
0AF HH2 CH2 single 1.083 0.020
0AF HN1 N single 1.010 0.020
0AF HN2 N single 1.010 0.020
0AF 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
0AF HN1 N HN2 120.000 3.000
0AF HN1 N CA 120.000 3.000
0AF HN2 N CA 120.000 3.000
0AF N CA HA 109.470 3.000
0AF N CA CB 109.470 3.000
0AF N CA C 109.470 3.000
0AF HA CA CB 108.340 3.000
0AF HA CA C 108.810 3.000
0AF CB CA C 109.470 3.000
0AF CA CB HBC1 109.470 3.000
0AF CA CB HBC2 109.470 3.000
0AF CA CB CG 109.470 3.000
0AF HBC1 CB HBC2 107.900 3.000
0AF HBC1 CB CG 109.470 3.000
0AF HBC2 CB CG 109.470 3.000
0AF CB CG CD2 126.000 3.000
0AF CB CG CD1 126.000 3.000
0AF CD2 CG CD1 108.000 3.000
0AF CG CD2 CE3 126.000 3.000
0AF CG CD2 CE2 108.000 3.000
0AF CE3 CD2 CE2 120.000 3.000
0AF CD2 CE3 HE3 120.000 3.000
0AF CD2 CE3 CZ3 120.000 3.000
0AF HE3 CE3 CZ3 120.000 3.000
0AF CE3 CZ3 HZ3 120.000 3.000
0AF CE3 CZ3 CH2 120.000 3.000
0AF HZ3 CZ3 CH2 120.000 3.000
0AF CZ3 CH2 HH2 120.000 3.000
0AF CZ3 CH2 CZ2 120.000 3.000
0AF HH2 CH2 CZ2 120.000 3.000
0AF CH2 CZ2 O1 120.000 3.000
0AF CH2 CZ2 CE2 120.000 3.000
0AF O1 CZ2 CE2 120.000 3.000
0AF CZ2 O1 H1 109.470 3.000
0AF CZ2 CE2 NE1 132.000 3.000
0AF CZ2 CE2 CD2 120.000 3.000
0AF NE1 CE2 CD2 108.000 3.000
0AF CE2 NE1 HNE1 126.000 3.000
0AF CE2 NE1 CD1 108.000 3.000
0AF HNE1 NE1 CD1 126.000 3.000
0AF NE1 CD1 HD1 126.000 3.000
0AF NE1 CD1 CG 108.000 3.000
0AF HD1 CD1 CG 126.000 3.000
0AF CA C O 118.500 3.000
0AF CA C OXT 118.500 3.000
0AF 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
0AF var_1 HN2 N CA C 175.000 20.000 1
0AF var_2 N CA CB CG -65.031 20.000 3
0AF var_3 CA CB CG CD2 84.714 20.000 2
0AF CONST_1 CB CG CD1 NE1 180.000 0.000 0
0AF CONST_2 CB CG CD2 CE3 0.000 0.000 0
0AF CONST_3 CG CD2 CE2 CZ2 180.000 0.000 0
0AF CONST_4 CG CD2 CE3 CZ3 180.000 0.000 0
0AF CONST_5 CD2 CE3 CZ3 CH2 0.000 0.000 0
0AF CONST_6 CE3 CZ3 CH2 CZ2 0.000 0.000 0
0AF CONST_7 CZ3 CH2 CZ2 CE2 0.000 0.000 0
0AF var_4 CH2 CZ2 O1 H1 -90.014 20.000 1
0AF CONST_8 CH2 CZ2 CE2 NE1 180.000 0.000 0
0AF CONST_9 CZ2 CE2 NE1 CD1 180.000 0.000 0
0AF CONST_10 CE2 NE1 CD1 CG 0.000 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
0AF 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
0AF plan-1 N 0.020
0AF plan-1 CA 0.020
0AF plan-1 HN1 0.020
0AF plan-1 HN2 0.020
0AF plan-2 C 0.020
0AF plan-2 CA 0.020
0AF plan-2 O 0.020
0AF plan-2 OXT 0.020
0AF plan-3 CG 0.020
0AF plan-3 CB 0.020
0AF plan-3 CD1 0.020
0AF plan-3 CD2 0.020
0AF plan-3 NE1 0.020
0AF plan-3 HD1 0.020
0AF plan-3 CE2 0.020
0AF plan-3 CE3 0.020
0AF plan-3 CZ2 0.020
0AF plan-3 CZ3 0.020
0AF plan-3 CH2 0.020
0AF plan-3 HNE1 0.020
0AF plan-3 HE3 0.020
0AF plan-3 O1 0.020
0AF plan-3 HZ3 0.020
0AF plan-3 HH2 0.020
# ------------------------------------------------------
|
