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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
ZYA ZYA 'BENZOYL-TYROSINE-ALANINE-METHYL KETO' non-polymer 52 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZYA
#
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
ZYA OT O O 0.000 0.000 0.000 0.000
ZYA CT C C 0.000 0.232 -1.004 -0.628
ZYA CM C CH3 0.000 1.221 -2.012 -0.101
ZYA HM3 H H 0.000 0.737 -2.944 0.039
ZYA HM2 H H 0.000 2.013 -2.128 -0.795
ZYA HM1 H H 0.000 1.611 -1.676 0.825
ZYA CA2 C CH1 0.000 -0.468 -1.251 -1.940
ZYA HA2 H H 0.000 -0.581 -2.333 -2.098
ZYA CB2 C CH3 0.000 0.360 -0.653 -3.080
ZYA HB23 H H 0.000 1.316 -1.109 -3.100
ZYA HB22 H H 0.000 -0.131 -0.825 -4.003
ZYA HB21 H H 0.000 0.470 0.390 -2.929
ZYA N2 N NH1 0.000 -1.790 -0.620 -1.915
ZYA HN2 H H 0.000 -1.942 0.212 -1.362
ZYA C C C 0.000 -2.803 -1.150 -2.627
ZYA O O O 0.000 -2.619 -2.149 -3.290
ZYA CA1 C CH1 0.000 -4.163 -0.502 -2.600
ZYA HA1 H H 0.000 -4.937 -1.268 -2.745
ZYA CB1 C CH2 0.000 -4.256 0.534 -3.722
ZYA HB11 H H 0.000 -4.105 0.042 -4.685
ZYA HB12 H H 0.000 -3.485 1.295 -3.579
ZYA CG C CR6 0.000 -5.616 1.183 -3.695
ZYA CD2 C CR16 0.000 -6.652 0.642 -4.431
ZYA HD2 H H 0.000 -6.485 -0.245 -5.029
ZYA CE2 C CR16 0.000 -7.902 1.231 -4.404
ZYA HE2 H H 0.000 -8.717 0.801 -4.974
ZYA CZ C CR6 0.000 -8.112 2.372 -3.647
ZYA OH O OH1 0.000 -9.338 2.958 -3.623
ZYA HO H H 0.000 -9.396 3.613 -4.332
ZYA CE1 C CR16 0.000 -7.068 2.918 -2.913
ZYA HE1 H H 0.000 -7.230 3.810 -2.320
ZYA CD1 C CR16 0.000 -5.822 2.322 -2.939
ZYA HD1 H H 0.000 -5.006 2.747 -2.367
ZYA N1 N NH1 0.000 -4.364 0.158 -1.307
ZYA HN1 H H 0.000 -4.088 1.122 -1.184
ZYA C1 C C 0.000 -4.916 -0.521 -0.285
ZYA O1 O O 0.000 -5.248 -1.681 -0.433
ZYA O2 O O2 0.000 -5.102 0.085 0.903
ZYA C2 C CH2 0.000 -5.697 -0.647 2.007
ZYA H21 H H 0.000 -5.076 -1.514 2.246
ZYA H22 H H 0.000 -6.696 -0.984 1.723
ZYA C3 C CR6 0.000 -5.792 0.251 3.213
ZYA C8 C CR16 0.000 -4.750 0.303 4.120
ZYA H8 H H 0.000 -3.867 -0.305 3.966
ZYA C7 C CR16 0.000 -4.836 1.130 5.223
ZYA H7 H H 0.000 -4.017 1.177 5.930
ZYA C6 C CR16 0.000 -5.967 1.899 5.425
ZYA H6 H H 0.000 -6.035 2.545 6.291
ZYA C5 C CR16 0.000 -7.011 1.843 4.521
ZYA H5 H H 0.000 -7.897 2.445 4.679
ZYA C4 C CR16 0.000 -6.924 1.019 3.415
ZYA H4 H H 0.000 -7.742 0.975 2.707
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
ZYA OT n/a CT START
ZYA CT OT CA2 .
ZYA CM CT HM1 .
ZYA HM3 CM . .
ZYA HM2 CM . .
ZYA HM1 CM . .
ZYA CA2 CT N2 .
ZYA HA2 CA2 . .
ZYA CB2 CA2 HB21 .
ZYA HB23 CB2 . .
ZYA HB22 CB2 . .
ZYA HB21 CB2 . .
ZYA N2 CA2 C .
ZYA HN2 N2 . .
ZYA C N2 CA1 .
ZYA O C . .
ZYA CA1 C N1 .
ZYA HA1 CA1 . .
ZYA CB1 CA1 CG .
ZYA HB11 CB1 . .
ZYA HB12 CB1 . .
ZYA CG CB1 CD2 .
ZYA CD2 CG CE2 .
ZYA HD2 CD2 . .
ZYA CE2 CD2 CZ .
ZYA HE2 CE2 . .
ZYA CZ CE2 CE1 .
ZYA OH CZ HO .
ZYA HO OH . .
ZYA CE1 CZ CD1 .
ZYA HE1 CE1 . .
ZYA CD1 CE1 HD1 .
ZYA HD1 CD1 . .
ZYA N1 CA1 C1 .
ZYA HN1 N1 . .
ZYA C1 N1 O2 .
ZYA O1 C1 . .
ZYA O2 C1 C2 .
ZYA C2 O2 C3 .
ZYA H21 C2 . .
ZYA H22 C2 . .
ZYA C3 C2 C8 .
ZYA C8 C3 C7 .
ZYA H8 C8 . .
ZYA C7 C8 C6 .
ZYA H7 C7 . .
ZYA C6 C7 C5 .
ZYA H6 C6 . .
ZYA C5 C6 C4 .
ZYA H5 C5 . .
ZYA C4 C5 H4 .
ZYA H4 C4 . END
ZYA C3 C4 . ADD
ZYA 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
ZYA C1 N1 single 1.330 0.020
ZYA O1 C1 double 1.220 0.020
ZYA O2 C1 single 1.454 0.020
ZYA C3 C2 single 1.511 0.020
ZYA C2 O2 single 1.426 0.020
ZYA H21 C2 single 1.092 0.020
ZYA H22 C2 single 1.092 0.020
ZYA C3 C4 double 1.390 0.020
ZYA C8 C3 single 1.390 0.020
ZYA C4 C5 single 1.390 0.020
ZYA H4 C4 single 1.083 0.020
ZYA C5 C6 double 1.390 0.020
ZYA H5 C5 single 1.083 0.020
ZYA C6 C7 single 1.390 0.020
ZYA H6 C6 single 1.083 0.020
ZYA C7 C8 double 1.390 0.020
ZYA H7 C7 single 1.083 0.020
ZYA H8 C8 single 1.083 0.020
ZYA CB1 CA1 single 1.524 0.020
ZYA CA1 C single 1.500 0.020
ZYA N1 CA1 single 1.450 0.020
ZYA HA1 CA1 single 1.099 0.020
ZYA CG CB1 single 1.511 0.020
ZYA HB11 CB1 single 1.092 0.020
ZYA HB12 CB1 single 1.092 0.020
ZYA CG CD1 double 1.390 0.020
ZYA CD2 CG single 1.390 0.020
ZYA CD1 CE1 single 1.390 0.020
ZYA HD1 CD1 single 1.083 0.020
ZYA CE2 CD2 double 1.390 0.020
ZYA HD2 CD2 single 1.083 0.020
ZYA CE1 CZ double 1.390 0.020
ZYA HE1 CE1 single 1.083 0.020
ZYA CZ CE2 single 1.390 0.020
ZYA HE2 CE2 single 1.083 0.020
ZYA OH CZ single 1.362 0.020
ZYA C N2 single 1.330 0.020
ZYA O C double 1.220 0.020
ZYA CB2 CA2 single 1.524 0.020
ZYA CA2 CT single 1.500 0.020
ZYA N2 CA2 single 1.450 0.020
ZYA HA2 CA2 single 1.099 0.020
ZYA HB21 CB2 single 1.059 0.020
ZYA HB22 CB2 single 1.059 0.020
ZYA HB23 CB2 single 1.059 0.020
ZYA CM CT single 1.500 0.020
ZYA CT OT double 1.220 0.020
ZYA HM1 CM single 1.059 0.020
ZYA HM2 CM single 1.059 0.020
ZYA HM3 CM single 1.059 0.020
ZYA HN1 N1 single 1.010 0.020
ZYA HN2 N2 single 1.010 0.020
ZYA HO OH single 0.967 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
ZYA OT CT CM 123.000 3.000
ZYA OT CT CA2 120.500 3.000
ZYA CM CT CA2 120.000 3.000
ZYA CT CM HM3 109.470 3.000
ZYA CT CM HM2 109.470 3.000
ZYA CT CM HM1 109.470 3.000
ZYA HM3 CM HM2 109.470 3.000
ZYA HM3 CM HM1 109.470 3.000
ZYA HM2 CM HM1 109.470 3.000
ZYA CT CA2 HA2 108.810 3.000
ZYA CT CA2 CB2 109.470 3.000
ZYA CT CA2 N2 111.600 3.000
ZYA HA2 CA2 CB2 108.340 3.000
ZYA HA2 CA2 N2 108.550 3.000
ZYA CB2 CA2 N2 110.000 3.000
ZYA CA2 CB2 HB23 109.470 3.000
ZYA CA2 CB2 HB22 109.470 3.000
ZYA CA2 CB2 HB21 109.470 3.000
ZYA HB23 CB2 HB22 109.470 3.000
ZYA HB23 CB2 HB21 109.470 3.000
ZYA HB22 CB2 HB21 109.470 3.000
ZYA CA2 N2 HN2 118.500 3.000
ZYA CA2 N2 C 121.500 3.000
ZYA HN2 N2 C 120.000 3.000
ZYA N2 C O 123.000 3.000
ZYA N2 C CA1 116.500 3.000
ZYA O C CA1 120.500 3.000
ZYA C CA1 HA1 108.810 3.000
ZYA C CA1 CB1 109.470 3.000
ZYA C CA1 N1 111.600 3.000
ZYA HA1 CA1 CB1 108.340 3.000
ZYA HA1 CA1 N1 108.550 3.000
ZYA CB1 CA1 N1 110.000 3.000
ZYA CA1 CB1 HB11 109.470 3.000
ZYA CA1 CB1 HB12 109.470 3.000
ZYA CA1 CB1 CG 109.470 3.000
ZYA HB11 CB1 HB12 107.900 3.000
ZYA HB11 CB1 CG 109.470 3.000
ZYA HB12 CB1 CG 109.470 3.000
ZYA CB1 CG CD2 120.000 3.000
ZYA CB1 CG CD1 120.000 3.000
ZYA CD2 CG CD1 120.000 3.000
ZYA CG CD2 HD2 120.000 3.000
ZYA CG CD2 CE2 120.000 3.000
ZYA HD2 CD2 CE2 120.000 3.000
ZYA CD2 CE2 HE2 120.000 3.000
ZYA CD2 CE2 CZ 120.000 3.000
ZYA HE2 CE2 CZ 120.000 3.000
ZYA CE2 CZ OH 120.000 3.000
ZYA CE2 CZ CE1 120.000 3.000
ZYA OH CZ CE1 120.000 3.000
ZYA CZ OH HO 109.470 3.000
ZYA CZ CE1 HE1 120.000 3.000
ZYA CZ CE1 CD1 120.000 3.000
ZYA HE1 CE1 CD1 120.000 3.000
ZYA CE1 CD1 HD1 120.000 3.000
ZYA CE1 CD1 CG 120.000 3.000
ZYA HD1 CD1 CG 120.000 3.000
ZYA CA1 N1 HN1 118.500 3.000
ZYA CA1 N1 C1 121.500 3.000
ZYA HN1 N1 C1 120.000 3.000
ZYA N1 C1 O1 123.000 3.000
ZYA N1 C1 O2 118.000 3.000
ZYA O1 C1 O2 119.000 3.000
ZYA C1 O2 C2 120.000 3.000
ZYA O2 C2 H21 109.470 3.000
ZYA O2 C2 H22 109.470 3.000
ZYA O2 C2 C3 109.470 3.000
ZYA H21 C2 H22 107.900 3.000
ZYA H21 C2 C3 109.470 3.000
ZYA H22 C2 C3 109.470 3.000
ZYA C2 C3 C8 120.000 3.000
ZYA C2 C3 C4 120.000 3.000
ZYA C8 C3 C4 120.000 3.000
ZYA C3 C8 H8 120.000 3.000
ZYA C3 C8 C7 120.000 3.000
ZYA H8 C8 C7 120.000 3.000
ZYA C8 C7 H7 120.000 3.000
ZYA C8 C7 C6 120.000 3.000
ZYA H7 C7 C6 120.000 3.000
ZYA C7 C6 H6 120.000 3.000
ZYA C7 C6 C5 120.000 3.000
ZYA H6 C6 C5 120.000 3.000
ZYA C6 C5 H5 120.000 3.000
ZYA C6 C5 C4 120.000 3.000
ZYA H5 C5 C4 120.000 3.000
ZYA C5 C4 H4 120.000 3.000
ZYA C5 C4 C3 120.000 3.000
ZYA H4 C4 C3 120.000 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
ZYA var_1 OT CT CM HM1 -0.031 20.000 1
ZYA var_2 OT CT CA2 N2 -29.981 20.000 3
ZYA var_3 CT CA2 CB2 HB21 -59.949 20.000 3
ZYA var_4 CT CA2 N2 C -150.034 20.000 3
ZYA CONST_1 CA2 N2 C CA1 180.000 0.000 0
ZYA var_5 N2 C CA1 N1 -29.940 20.000 3
ZYA var_6 C CA1 CB1 CG -179.952 20.000 3
ZYA var_7 CA1 CB1 CG CD2 -90.346 20.000 2
ZYA CONST_2 CB1 CG CD1 CE1 180.000 0.000 0
ZYA CONST_3 CB1 CG CD2 CE2 180.000 0.000 0
ZYA CONST_4 CG CD2 CE2 CZ 0.000 0.000 0
ZYA CONST_5 CD2 CE2 CZ CE1 0.000 0.000 0
ZYA var_8 CE2 CZ OH HO -89.994 20.000 1
ZYA CONST_6 CE2 CZ CE1 CD1 0.000 0.000 0
ZYA CONST_7 CZ CE1 CD1 CG 0.000 0.000 0
ZYA var_9 C CA1 N1 C1 -90.062 20.000 3
ZYA CONST_8 CA1 N1 C1 O2 180.000 0.000 0
ZYA var_10 N1 C1 O2 C2 -179.967 20.000 1
ZYA var_11 C1 O2 C2 C3 179.990 20.000 1
ZYA var_12 O2 C2 C3 C8 -90.309 20.000 2
ZYA CONST_9 C2 C3 C4 C5 180.000 0.000 0
ZYA CONST_10 C2 C3 C8 C7 180.000 0.000 0
ZYA CONST_11 C3 C8 C7 C6 0.000 0.000 0
ZYA CONST_12 C8 C7 C6 C5 0.000 0.000 0
ZYA CONST_13 C7 C6 C5 C4 0.000 0.000 0
ZYA CONST_14 C6 C5 C4 C3 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
ZYA chir_01 CA1 CB1 C N1 negativ
ZYA chir_02 CA2 CB2 CT N2 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
ZYA plan-1 C1 0.020
ZYA plan-1 N1 0.020
ZYA plan-1 O1 0.020
ZYA plan-1 O2 0.020
ZYA plan-1 HN1 0.020
ZYA plan-2 C3 0.020
ZYA plan-2 C2 0.020
ZYA plan-2 C4 0.020
ZYA plan-2 C8 0.020
ZYA plan-2 C5 0.020
ZYA plan-2 C6 0.020
ZYA plan-2 C7 0.020
ZYA plan-2 H4 0.020
ZYA plan-2 H5 0.020
ZYA plan-2 H6 0.020
ZYA plan-2 H7 0.020
ZYA plan-2 H8 0.020
ZYA plan-3 CG 0.020
ZYA plan-3 CB1 0.020
ZYA plan-3 CD1 0.020
ZYA plan-3 CD2 0.020
ZYA plan-3 CE1 0.020
ZYA plan-3 CE2 0.020
ZYA plan-3 CZ 0.020
ZYA plan-3 HD1 0.020
ZYA plan-3 HD2 0.020
ZYA plan-3 HE1 0.020
ZYA plan-3 HE2 0.020
ZYA plan-3 OH 0.020
ZYA plan-4 C 0.020
ZYA plan-4 CA1 0.020
ZYA plan-4 N2 0.020
ZYA plan-4 O 0.020
ZYA plan-4 HN2 0.020
ZYA plan-5 CT 0.020
ZYA plan-5 CA2 0.020
ZYA plan-5 CM 0.020
ZYA plan-5 OT 0.020
ZYA plan-6 N1 0.020
ZYA plan-6 C1 0.020
ZYA plan-6 CA1 0.020
ZYA plan-6 HN1 0.020
ZYA plan-7 N2 0.020
ZYA plan-7 C 0.020
ZYA plan-7 CA2 0.020
ZYA plan-7 HN2 0.020
# ------------------------------------------------------
|
