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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
TY5 TY5 'O-benzyl-L-tyrosine ' peptide 36 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TY5
#
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
TY5 N N NT2 0.000 -0.072 0.112 0.264
TY5 HN1 H H 0.000 0.957 0.023 0.315
TY5 HN2 H H 0.000 -0.923 -0.470 0.192
TY5 CA C CH1 0.000 -0.452 1.547 0.309
TY5 H32 H H 0.000 -0.845 1.760 -0.695
TY5 CB C CH2 0.000 -1.627 1.921 1.278
TY5 H41 H H 0.000 -1.870 2.985 1.285
TY5 H41A H H 0.000 -1.478 1.576 2.303
TY5 CG C CR6 0.000 -2.772 1.141 0.639
TY5 CD1 C CR16 0.000 -2.839 -0.248 0.776
TY5 H47 H H 0.000 -1.987 -0.915 0.723
TY5 CE1 C CR16 0.000 -4.145 -0.656 0.988
TY5 H46 H H 0.000 -4.391 -1.308 1.816
TY5 CZ C CR6 0.000 -5.141 -0.209 0.113
TY5 CE2 C CR16 0.000 -5.088 1.156 -0.165
TY5 H44 H H 0.000 -5.971 1.727 -0.424
TY5 CD2 C CR16 0.000 -3.809 1.745 -0.088
TY5 H43 H H 0.000 -3.623 2.681 -0.601
TY5 OH O O2 0.000 -5.792 -1.137 -0.673
TY5 C49 C CH2 0.000 -6.308 -2.200 0.158
TY5 H49 H H 0.000 -6.408 -1.785 1.163
TY5 H49A H H 0.000 -5.547 -2.983 0.163
TY5 C50 C CR6 0.000 -7.611 -2.775 -0.275
TY5 C55 C CR16 0.000 -7.547 -3.937 -1.044
TY5 H55 H H 0.000 -6.677 -4.180 -1.641
TY5 C54 C CR16 0.000 -8.656 -4.764 -1.003
TY5 H54 H H 0.000 -8.633 -5.845 -1.053
TY5 C53 C CR16 0.000 -9.822 -3.975 -0.886
TY5 H53 H H 0.000 -10.740 -4.404 -1.268
TY5 C52 C CR16 0.000 -9.910 -2.680 -0.320
TY5 H52 H H 0.000 -10.738 -1.993 -0.444
TY5 C51 C CR16 0.000 -8.766 -2.438 0.419
TY5 H51 H H 0.000 -8.770 -2.031 1.423
TY5 C C C 0.000 0.788 2.389 0.413
TY5 O O OC -0.500 1.814 1.933 0.961
TY5 OXT O OC -0.500 0.906 3.274 -0.475
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
TY5 N n/a CA START
TY5 HN1 N . .
TY5 HN2 N . .
TY5 CA N C .
TY5 H32 CA . .
TY5 CB CA CG .
TY5 H41 CB . .
TY5 H41A CB . .
TY5 CG CB CD1 .
TY5 CD1 CG CE1 .
TY5 H47 CD1 . .
TY5 CE1 CD1 CZ .
TY5 H46 CE1 . .
TY5 CZ CE1 OH .
TY5 CE2 CZ CD2 .
TY5 H44 CE2 . .
TY5 CD2 CE2 H43 .
TY5 H43 CD2 . .
TY5 OH CZ C49 .
TY5 C49 OH C50 .
TY5 H49 C49 . .
TY5 H49A C49 . .
TY5 C50 C49 C55 .
TY5 C55 C50 C54 .
TY5 H55 C55 . .
TY5 C54 C55 C53 .
TY5 H54 C54 . .
TY5 C53 C54 C52 .
TY5 H53 C53 . .
TY5 C52 C53 C51 .
TY5 H52 C52 . .
TY5 C51 C52 H51 .
TY5 H51 C51 . .
TY5 C CA . END
TY5 O C . .
TY5 OXT C . .
TY5 CG CD2 . ADD
TY5 C50 C51 . 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
TY5 O C deloc 1.250 0.020
TY5 C CA single 1.500 0.020
TY5 CB CA single 1.524 0.020
TY5 CA N single 1.475 0.020
TY5 H32 CA single 1.099 0.020
TY5 CG CB single 1.511 0.020
TY5 H41 CB single 1.092 0.020
TY5 H41A CB single 1.092 0.020
TY5 CD1 CG double 1.390 0.020
TY5 CG CD2 single 1.390 0.020
TY5 CD2 CE2 double 1.390 0.020
TY5 H43 CD2 single 1.083 0.020
TY5 CE2 CZ single 1.390 0.020
TY5 H44 CE2 single 1.083 0.020
TY5 CZ CE1 double 1.390 0.020
TY5 OH CZ single 1.370 0.020
TY5 CE1 CD1 single 1.390 0.020
TY5 H46 CE1 single 1.083 0.020
TY5 H47 CD1 single 1.083 0.020
TY5 C49 OH single 1.426 0.020
TY5 C50 C49 single 1.511 0.020
TY5 H49 C49 single 1.092 0.020
TY5 H49A C49 single 1.092 0.020
TY5 C50 C51 double 1.390 0.020
TY5 C55 C50 single 1.390 0.020
TY5 C51 C52 single 1.390 0.020
TY5 H51 C51 single 1.083 0.020
TY5 C52 C53 double 1.390 0.020
TY5 H52 C52 single 1.083 0.020
TY5 C53 C54 single 1.390 0.020
TY5 H53 C53 single 1.083 0.020
TY5 C54 C55 double 1.390 0.020
TY5 H54 C54 single 1.083 0.020
TY5 H55 C55 single 1.083 0.020
TY5 OXT C deloc 1.250 0.020
TY5 HN1 N single 1.033 0.020
TY5 HN2 N single 1.033 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
TY5 HN1 N HN2 109.500 3.000
TY5 HN1 N CA 109.500 3.000
TY5 HN2 N CA 109.500 3.000
TY5 N CA H32 109.500 3.000
TY5 N CA CB 109.500 3.000
TY5 N CA C 109.500 3.000
TY5 H32 CA CB 108.340 3.000
TY5 H32 CA C 108.810 3.000
TY5 CB CA C 109.470 3.000
TY5 CA CB H41 109.470 3.000
TY5 CA CB H41A 109.470 3.000
TY5 CA CB CG 109.470 3.000
TY5 H41 CB H41A 107.900 3.000
TY5 H41 CB CG 109.470 3.000
TY5 H41A CB CG 109.470 3.000
TY5 CB CG CD1 120.000 3.000
TY5 CB CG CD2 120.000 3.000
TY5 CD1 CG CD2 120.000 3.000
TY5 CG CD1 H47 120.000 3.000
TY5 CG CD1 CE1 120.000 3.000
TY5 H47 CD1 CE1 120.000 3.000
TY5 CD1 CE1 H46 120.000 3.000
TY5 CD1 CE1 CZ 120.000 3.000
TY5 H46 CE1 CZ 120.000 3.000
TY5 CE1 CZ CE2 120.000 3.000
TY5 CE1 CZ OH 120.000 3.000
TY5 CE2 CZ OH 120.000 3.000
TY5 CZ CE2 H44 120.000 3.000
TY5 CZ CE2 CD2 120.000 3.000
TY5 H44 CE2 CD2 120.000 3.000
TY5 CE2 CD2 H43 120.000 3.000
TY5 CE2 CD2 CG 120.000 3.000
TY5 H43 CD2 CG 120.000 3.000
TY5 CZ OH C49 120.000 3.000
TY5 OH C49 H49 109.470 3.000
TY5 OH C49 H49A 109.470 3.000
TY5 OH C49 C50 109.470 3.000
TY5 H49 C49 H49A 107.900 3.000
TY5 H49 C49 C50 109.470 3.000
TY5 H49A C49 C50 109.470 3.000
TY5 C49 C50 C55 120.000 3.000
TY5 C49 C50 C51 120.000 3.000
TY5 C55 C50 C51 120.000 3.000
TY5 C50 C55 H55 120.000 3.000
TY5 C50 C55 C54 120.000 3.000
TY5 H55 C55 C54 120.000 3.000
TY5 C55 C54 H54 120.000 3.000
TY5 C55 C54 C53 120.000 3.000
TY5 H54 C54 C53 120.000 3.000
TY5 C54 C53 H53 120.000 3.000
TY5 C54 C53 C52 120.000 3.000
TY5 H53 C53 C52 120.000 3.000
TY5 C53 C52 H52 120.000 3.000
TY5 C53 C52 C51 120.000 3.000
TY5 H52 C52 C51 120.000 3.000
TY5 C52 C51 H51 120.000 3.000
TY5 C52 C51 C50 120.000 3.000
TY5 H51 C51 C50 120.000 3.000
TY5 CA C O 118.500 3.000
TY5 CA C OXT 118.500 3.000
TY5 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
TY5 var_1 HN2 N CA C 180.000 20.000 3
TY5 var_2 N CA CB CG 180.000 20.000 3
TY5 var_3 CA CB CG CD1 0.000 20.000 2
TY5 CONST_1 CB CG CD2 CE2 0.000 0.000 0
TY5 CONST_2 CB CG CD1 CE1 0.000 0.000 0
TY5 CONST_3 CG CD1 CE1 CZ 0.000 0.000 0
TY5 CONST_4 CD1 CE1 CZ OH 0.000 0.000 0
TY5 CONST_5 CE1 CZ CE2 CD2 0.000 0.000 0
TY5 CONST_6 CZ CE2 CD2 CG 0.000 0.000 0
TY5 var_4 CE1 CZ OH C49 -0.040 20.000 3
TY5 var_5 CZ OH C49 C50 179.980 20.000 3
TY5 var_6 OH C49 C50 C55 0.000 20.000 2
TY5 CONST_7 C49 C50 C51 C52 0.000 0.000 0
TY5 CONST_8 C49 C50 C55 C54 0.000 0.000 0
TY5 CONST_9 C50 C55 C54 C53 0.000 0.000 0
TY5 CONST_10 C55 C54 C53 C52 0.000 0.000 0
TY5 CONST_11 C54 C53 C52 C51 0.000 0.000 0
TY5 CONST_12 C53 C52 C51 C50 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
TY5 chir_01 CA C N CB 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
TY5 plan-1 C 0.020
TY5 plan-1 O 0.020
TY5 plan-1 CA 0.020
TY5 plan-1 OXT 0.020
TY5 plan-2 CG 0.020
TY5 plan-2 CB 0.020
TY5 plan-2 CD2 0.020
TY5 plan-2 CD1 0.020
TY5 plan-2 CE2 0.020
TY5 plan-2 CZ 0.020
TY5 plan-2 CE1 0.020
TY5 plan-2 H43 0.020
TY5 plan-2 H44 0.020
TY5 plan-2 OH 0.020
TY5 plan-2 H46 0.020
TY5 plan-2 H47 0.020
TY5 plan-3 C50 0.020
TY5 plan-3 C49 0.020
TY5 plan-3 C51 0.020
TY5 plan-3 C55 0.020
TY5 plan-3 C52 0.020
TY5 plan-3 C53 0.020
TY5 plan-3 C54 0.020
TY5 plan-3 H51 0.020
TY5 plan-3 H52 0.020
TY5 plan-3 H53 0.020
TY5 plan-3 H54 0.020
TY5 plan-3 H55 0.020
# ------------------------------------------------------
|
