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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
Z98 Z98 '"(2S)-2-amino-4-{[(1Z)-{3-hydroxy-2-' non-polymer 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_Z98
#
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
Z98 OXT O OC -0.500 0.000 0.000 0.000
Z98 C C C 0.000 -1.134 0.144 -0.509
Z98 O O OC -0.500 -1.351 1.095 -1.292
Z98 CA C CH1 0.000 -2.235 -0.832 -0.184
Z98 HA H H 0.000 -2.811 -1.049 -1.094
Z98 N N NH2 0.000 -1.650 -2.076 0.335
Z98 HNA H H 0.000 -1.837 -2.371 1.286
Z98 HN H H 0.000 -1.057 -2.647 -0.255
Z98 CB C CH2 0.000 -3.160 -0.224 0.873
Z98 HB H H 0.000 -3.538 0.736 0.515
Z98 HBA H H 0.000 -2.602 -0.071 1.799
Z98 CG C CH2 0.000 -4.332 -1.172 1.131
Z98 HG H H 0.000 -3.949 -2.158 1.404
Z98 HGA H H 0.000 -4.938 -1.256 0.227
Z98 ND N N 0.000 -5.154 -0.646 2.224
Z98 C4A C C1 0.000 -6.386 -0.317 2.007
Z98 H4A H H 0.000 -6.957 0.172 2.778
Z98 C4 C CR6 0.000 -7.008 -0.613 0.701
Z98 C3 C CR6 0.000 -7.042 -1.923 0.197
Z98 O3 O OH1 0.000 -6.501 -2.949 0.902
Z98 HO3 H H 0.000 -5.600 -3.113 0.591
Z98 C2 C CR6 0.000 -7.640 -2.152 -1.034
Z98 C2A C CH3 0.000 -7.686 -3.551 -1.591
Z98 H2AB H H 0.000 -7.722 -4.247 -0.793
Z98 H2AA H H 0.000 -8.549 -3.662 -2.195
Z98 H2A H H 0.000 -6.821 -3.728 -2.175
Z98 C5 C CR6 0.000 -7.583 0.405 -0.070
Z98 C6 C CR16 0.000 -8.154 0.083 -1.284
Z98 H6 H H 0.000 -8.600 0.865 -1.886
Z98 N1 N NRD6 0.000 -8.167 -1.161 -1.722
Z98 C5A C CH2 0.000 -7.577 1.830 0.420
Z98 H5A H H 0.000 -6.546 2.161 0.561
Z98 H5AA H H 0.000 -8.111 1.890 1.370
Z98 OP4 O O2 0.000 -8.220 2.667 -0.544
Z98 P P P 0.000 -8.394 4.256 -0.348
Z98 OP1 O OP -0.666 -9.002 4.854 -1.598
Z98 OP2 O OP -0.666 -7.041 4.884 -0.095
Z98 OP3 O OP -0.666 -9.302 4.521 0.832
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
Z98 OXT n/a C START
Z98 C OXT CA .
Z98 O C . .
Z98 CA C CB .
Z98 HA CA . .
Z98 N CA HN .
Z98 HNA N . .
Z98 HN N . .
Z98 CB CA CG .
Z98 HB CB . .
Z98 HBA CB . .
Z98 CG CB ND .
Z98 HG CG . .
Z98 HGA CG . .
Z98 ND CG C4A .
Z98 C4A ND C4 .
Z98 H4A C4A . .
Z98 C4 C4A C5 .
Z98 C3 C4 C2 .
Z98 O3 C3 HO3 .
Z98 HO3 O3 . .
Z98 C2 C3 C2A .
Z98 C2A C2 H2A .
Z98 H2AB C2A . .
Z98 H2AA C2A . .
Z98 H2A C2A . .
Z98 C5 C4 C5A .
Z98 C6 C5 N1 .
Z98 H6 C6 . .
Z98 N1 C6 . .
Z98 C5A C5 OP4 .
Z98 H5A C5A . .
Z98 H5AA C5A . .
Z98 OP4 C5A P .
Z98 P OP4 OP3 .
Z98 OP1 P . .
Z98 OP2 P . .
Z98 OP3 P . END
Z98 N1 C2 . 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
Z98 C OXT deloc 1.250 0.020
Z98 CA C single 1.500 0.020
Z98 O C deloc 1.250 0.020
Z98 N CA single 1.450 0.020
Z98 HN N single 1.010 0.020
Z98 HNA N single 1.010 0.020
Z98 OP2 P deloc 1.510 0.020
Z98 OP3 P deloc 1.510 0.020
Z98 OP1 P deloc 1.510 0.020
Z98 P OP4 single 1.610 0.020
Z98 N1 C6 double 1.337 0.020
Z98 N1 C2 single 1.350 0.020
Z98 C2A C2 single 1.506 0.020
Z98 C2 C3 double 1.487 0.020
Z98 C3 C4 single 1.487 0.020
Z98 O3 C3 single 1.362 0.020
Z98 HO3 O3 single 0.967 0.020
Z98 C5 C4 double 1.487 0.020
Z98 C4 C4A single 1.480 0.020
Z98 C6 C5 single 1.390 0.020
Z98 C5A C5 single 1.511 0.020
Z98 H6 C6 single 1.083 0.020
Z98 CB CA single 1.524 0.020
Z98 HA CA single 1.099 0.020
Z98 CG CB single 1.524 0.020
Z98 HB CB single 1.092 0.020
Z98 HBA CB single 1.092 0.020
Z98 C4A ND double 1.260 0.020
Z98 ND CG single 1.455 0.020
Z98 HG CG single 1.092 0.020
Z98 HGA CG single 1.092 0.020
Z98 H2A C2A single 1.059 0.020
Z98 H2AA C2A single 1.059 0.020
Z98 H2AB C2A single 1.059 0.020
Z98 H4A C4A single 1.077 0.020
Z98 OP4 C5A single 1.426 0.020
Z98 H5A C5A single 1.092 0.020
Z98 H5AA C5A single 1.092 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
Z98 OXT C O 123.000 3.000
Z98 OXT C CA 118.500 3.000
Z98 O C CA 118.500 3.000
Z98 C CA HA 108.810 3.000
Z98 C CA N 109.470 3.000
Z98 C CA CB 109.470 3.000
Z98 HA CA N 109.470 3.000
Z98 HA CA CB 108.340 3.000
Z98 N CA CB 109.470 3.000
Z98 CA N HNA 120.000 3.000
Z98 CA N HN 120.000 3.000
Z98 HNA N HN 120.000 3.000
Z98 CA CB HB 109.470 3.000
Z98 CA CB HBA 109.470 3.000
Z98 CA CB CG 111.000 3.000
Z98 HB CB HBA 107.900 3.000
Z98 HB CB CG 109.470 3.000
Z98 HBA CB CG 109.470 3.000
Z98 CB CG HG 109.470 3.000
Z98 CB CG HGA 109.470 3.000
Z98 CB CG ND 105.000 3.000
Z98 HG CG HGA 107.900 3.000
Z98 HG CG ND 109.470 3.000
Z98 HGA CG ND 109.470 3.000
Z98 CG ND C4A 120.000 3.000
Z98 ND C4A H4A 120.000 3.000
Z98 ND C4A C4 120.000 3.000
Z98 H4A C4A C4 120.000 3.000
Z98 C4A C4 C3 120.000 3.000
Z98 C4A C4 C5 120.000 3.000
Z98 C3 C4 C5 120.000 3.000
Z98 C4 C3 O3 120.000 3.000
Z98 C4 C3 C2 120.000 3.000
Z98 O3 C3 C2 120.000 3.000
Z98 C3 O3 HO3 109.470 3.000
Z98 C3 C2 C2A 120.000 3.000
Z98 C3 C2 N1 120.000 3.000
Z98 C2A C2 N1 120.000 3.000
Z98 C2 C2A H2AB 109.470 3.000
Z98 C2 C2A H2AA 109.470 3.000
Z98 C2 C2A H2A 109.470 3.000
Z98 H2AB C2A H2AA 109.470 3.000
Z98 H2AB C2A H2A 109.470 3.000
Z98 H2AA C2A H2A 109.470 3.000
Z98 C4 C5 C6 120.000 3.000
Z98 C4 C5 C5A 120.000 3.000
Z98 C6 C5 C5A 120.000 3.000
Z98 C5 C6 H6 120.000 3.000
Z98 C5 C6 N1 120.000 3.000
Z98 H6 C6 N1 120.000 3.000
Z98 C6 N1 C2 120.000 3.000
Z98 C5 C5A H5A 109.470 3.000
Z98 C5 C5A H5AA 109.470 3.000
Z98 C5 C5A OP4 109.470 3.000
Z98 H5A C5A H5AA 107.900 3.000
Z98 H5A C5A OP4 109.470 3.000
Z98 H5AA C5A OP4 109.470 3.000
Z98 C5A OP4 P 120.500 3.000
Z98 OP4 P OP1 108.200 3.000
Z98 OP4 P OP2 108.200 3.000
Z98 OP4 P OP3 108.200 3.000
Z98 OP1 P OP2 119.900 3.000
Z98 OP1 P OP3 119.900 3.000
Z98 OP2 P OP3 119.900 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
Z98 var_1 OXT C CA CB 100.282 20.000 3
Z98 var_2 C CA N HN -63.943 20.000 1
Z98 var_3 C CA CB CG 176.047 20.000 3
Z98 var_4 CA CB CG ND 175.116 20.000 3
Z98 var_5 CB CG ND C4A 117.530 20.000 1
Z98 CONST_1 CG ND C4A C4 6.889 0.000 0
Z98 var_6 ND C4A C4 C5 -123.631 20.000 1
Z98 CONST_2 C4A C4 C3 C2 180.000 0.000 0
Z98 var_7 C4 C3 O3 HO3 -95.843 20.000 1
Z98 CONST_3 C4 C3 C2 C2A 180.000 0.000 0
Z98 var_8 C3 C2 C2A H2A -89.999 20.000 1
Z98 CONST_4 C4A C4 C5 C5A 0.000 0.000 0
Z98 CONST_5 C4 C5 C6 N1 0.000 0.000 0
Z98 CONST_6 C5 C6 N1 C2 0.000 0.000 0
Z98 CONST_7 C6 N1 C2 C3 0.000 0.000 0
Z98 var_9 C4 C5 C5A OP4 179.989 20.000 2
Z98 var_10 C5 C5A OP4 P -179.997 20.000 1
Z98 var_11 C5A OP4 P OP3 -64.983 20.000 1
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
Z98 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
Z98 plan-1 C 0.020
Z98 plan-1 O 0.020
Z98 plan-1 CA 0.020
Z98 plan-1 OXT 0.020
Z98 plan-2 N 0.020
Z98 plan-2 CA 0.020
Z98 plan-2 HN 0.020
Z98 plan-2 HNA 0.020
Z98 plan-3 N1 0.020
Z98 plan-3 C2 0.020
Z98 plan-3 C6 0.020
Z98 plan-3 C3 0.020
Z98 plan-3 C4 0.020
Z98 plan-3 C5 0.020
Z98 plan-3 C2A 0.020
Z98 plan-3 O3 0.020
Z98 plan-3 C4A 0.020
Z98 plan-3 C5A 0.020
Z98 plan-3 H6 0.020
Z98 plan-3 H4A 0.020
Z98 plan-4 ND 0.020
Z98 plan-4 CG 0.020
Z98 plan-4 C4A 0.020
Z98 plan-4 C4 0.020
Z98 plan-4 H4A 0.020
# ------------------------------------------------------
|
