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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
TY2 TY2 '3-AMINO-L-TYROSINE ' peptide 25 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TY2
#
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
TY2 N N NH2 0.000 0.000 0.000 0.000
TY2 HN1 H H 0.000 -0.519 0.031 0.869
TY2 HN2 H H 0.000 0.170 -0.891 -0.449
TY2 CA C CH1 0.000 0.500 1.235 -0.602
TY2 HB H H 0.000 1.596 1.205 -0.535
TY2 CB C CH2 0.000 0.139 1.340 -2.095
TY2 HA1 H H 0.000 -0.872 1.733 -2.216
TY2 HB2 H H 0.000 0.208 0.361 -2.573
TY2 CG C CR6 0.000 1.121 2.279 -2.731
TY2 CD2 C CR16 0.000 0.772 3.614 -3.002
TY2 HC H H 0.000 -0.241 3.948 -2.810
TY2 CE2 C CR6 0.000 1.700 4.510 -3.508
TY2 NE2 N NH2 0.000 1.470 5.796 -3.822
TY2 HE22 H H 0.000 0.549 6.186 -3.692
TY2 HE21 H H 0.000 2.218 6.364 -4.185
TY2 CZ C CR6 0.000 2.983 4.077 -3.771
TY2 OH O OH1 0.000 3.842 5.052 -4.259
TY2 HH H H 0.000 4.742 4.697 -4.320
TY2 CE1 C CR16 0.000 3.375 2.767 -3.494
TY2 HD H H 0.000 4.392 2.448 -3.686
TY2 CD1 C CR16 0.000 2.438 1.863 -2.964
TY2 HA H H 0.000 2.734 0.847 -2.735
TY2 C C C 0.000 0.034 2.483 0.163
TY2 O O OC -0.500 -0.815 3.261 -0.324
TY2 OXT O OC -0.500 0.559 2.647 1.287
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
TY2 N n/a CA START
TY2 HN1 N . .
TY2 HN2 N . .
TY2 CA N C .
TY2 HB CA . .
TY2 CB CA CG .
TY2 HA1 CB . .
TY2 HB2 CB . .
TY2 CG CB CD2 .
TY2 CD2 CG CE2 .
TY2 HC CD2 . .
TY2 CE2 CD2 CZ .
TY2 NE2 CE2 HE21 .
TY2 HE22 NE2 . .
TY2 HE21 NE2 . .
TY2 CZ CE2 CE1 .
TY2 OH CZ HH .
TY2 HH OH . .
TY2 CE1 CZ CD1 .
TY2 HD CE1 . .
TY2 CD1 CE1 HA .
TY2 HA CD1 . .
TY2 C CA . END
TY2 O C . .
TY2 OXT C . .
TY2 CG CD1 . 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
TY2 CA N single 1.450 0.020
TY2 C CA single 1.500 0.020
TY2 CB CA single 1.524 0.020
TY2 O C deloc 1.250 0.020
TY2 OXT C deloc 1.250 0.020
TY2 CG CB single 1.511 0.020
TY2 CG CD1 single 1.390 0.020
TY2 CD2 CG double 1.390 0.020
TY2 CD1 CE1 double 1.390 0.020
TY2 CE2 CD2 single 1.390 0.020
TY2 CE1 CZ single 1.390 0.020
TY2 CZ CE2 double 1.487 0.020
TY2 NE2 CE2 single 1.355 0.020
TY2 OH CZ single 1.362 0.020
TY2 HB CA single 1.099 0.020
TY2 HA1 CB single 1.092 0.020
TY2 HB2 CB single 1.092 0.020
TY2 HA CD1 single 1.083 0.020
TY2 HC CD2 single 1.083 0.020
TY2 HD CE1 single 1.083 0.020
TY2 HH OH single 0.967 0.020
TY2 HN1 N single 1.010 0.020
TY2 HN2 N single 1.010 0.020
TY2 HE21 NE2 single 1.010 0.020
TY2 HE22 NE2 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
TY2 HN1 N HN2 120.000 3.000
TY2 HN1 N CA 120.000 3.000
TY2 HN2 N CA 120.000 3.000
TY2 N CA HB 109.470 3.000
TY2 N CA CB 109.470 3.000
TY2 N CA C 109.470 3.000
TY2 HB CA CB 108.340 3.000
TY2 HB CA C 108.810 3.000
TY2 CB CA C 109.470 3.000
TY2 CA CB HA1 109.470 3.000
TY2 CA CB HB2 109.470 3.000
TY2 CA CB CG 109.470 3.000
TY2 HA1 CB HB2 107.900 3.000
TY2 HA1 CB CG 109.470 3.000
TY2 HB2 CB CG 109.470 3.000
TY2 CB CG CD2 120.000 3.000
TY2 CB CG CD1 120.000 3.000
TY2 CD2 CG CD1 120.000 3.000
TY2 CG CD2 HC 120.000 3.000
TY2 CG CD2 CE2 120.000 3.000
TY2 HC CD2 CE2 120.000 3.000
TY2 CD2 CE2 NE2 120.000 3.000
TY2 CD2 CE2 CZ 120.000 3.000
TY2 NE2 CE2 CZ 120.000 3.000
TY2 CE2 NE2 HE22 120.000 3.000
TY2 CE2 NE2 HE21 120.000 3.000
TY2 HE22 NE2 HE21 120.000 3.000
TY2 CE2 CZ OH 120.000 3.000
TY2 CE2 CZ CE1 120.000 3.000
TY2 OH CZ CE1 120.000 3.000
TY2 CZ OH HH 109.470 3.000
TY2 CZ CE1 HD 120.000 3.000
TY2 CZ CE1 CD1 120.000 3.000
TY2 HD CE1 CD1 120.000 3.000
TY2 CE1 CD1 HA 120.000 3.000
TY2 CE1 CD1 CG 120.000 3.000
TY2 HA CD1 CG 120.000 3.000
TY2 CA C O 118.500 3.000
TY2 CA C OXT 118.500 3.000
TY2 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
TY2 var_1 HN2 N CA C 175.000 20.000 1
TY2 var_2 N CA CB CG -157.091 20.000 3
TY2 var_3 CA CB CG CD2 -100.908 20.000 2
TY2 CONST_1 CB CG CD1 CE1 180.000 0.000 0
TY2 CONST_2 CB CG CD2 CE2 180.000 0.000 0
TY2 CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
TY2 CONST_4 CD2 CE2 NE2 HE21 180.000 0.000 0
TY2 CONST_5 CD2 CE2 CZ CE1 0.000 0.000 0
TY2 var_4 CE2 CZ OH HH 173.473 20.000 1
TY2 CONST_6 CE2 CZ CE1 CD1 0.000 0.000 0
TY2 CONST_7 CZ CE1 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
TY2 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
TY2 plan-1 N 0.020
TY2 plan-1 CA 0.020
TY2 plan-1 HN1 0.020
TY2 plan-1 HN2 0.020
TY2 plan-2 C 0.020
TY2 plan-2 CA 0.020
TY2 plan-2 O 0.020
TY2 plan-2 OXT 0.020
TY2 plan-3 CG 0.020
TY2 plan-3 CB 0.020
TY2 plan-3 CD1 0.020
TY2 plan-3 CD2 0.020
TY2 plan-3 CE1 0.020
TY2 plan-3 CE2 0.020
TY2 plan-3 CZ 0.020
TY2 plan-3 HA 0.020
TY2 plan-3 HC 0.020
TY2 plan-3 HD 0.020
TY2 plan-3 NE2 0.020
TY2 plan-3 OH 0.020
TY2 plan-3 HE22 0.020
TY2 plan-3 HE21 0.020
TY2 plan-4 NE2 0.020
TY2 plan-4 CE2 0.020
TY2 plan-4 HE21 0.020
TY2 plan-4 HE22 0.020
# ------------------------------------------------------
|
