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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
QLG QLG '"[(4Z)-2-[(1Z)-4-AMINO-4-OXOBUTANIMI' non-polymer 38 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QLG
#
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
QLG OXT O OC -0.500 0.000 0.000 0.000
QLG C C C 0.000 -1.018 0.679 0.262
QLG O O OC -0.500 -1.257 1.162 1.391
QLG CA3 C CH2 0.000 -1.873 0.810 -0.961
QLG HA31 H H 0.000 -1.767 -0.080 -1.585
QLG HA32 H H 0.000 -1.570 1.691 -1.532
QLG N3 N NR5 0.000 -3.257 0.951 -0.548
QLG C2 C CR5 0.000 -3.878 2.143 -0.280
QLG O2 O O 0.000 -3.459 3.284 -0.315
QLG C1 C CR5 0.000 -4.177 -0.030 -0.356
QLG CA1 C C 0.000 -3.836 -1.463 -0.560
QLG CB1 C CH2 0.000 -3.309 -2.242 0.614
QLG HB11 H H 0.000 -2.699 -1.577 1.229
QLG HB12 H H 0.000 -2.689 -3.060 0.240
QLG CG1 C CH2 0.000 -4.450 -2.809 1.452
QLG HG11 H H 0.000 -5.019 -3.489 0.814
QLG HG12 H H 0.000 -5.087 -1.972 1.747
QLG CD3 C C 0.000 -3.977 -3.549 2.690
QLG OE1 O O 0.000 -2.797 -3.686 3.001
QLG NE1 N NH2 0.000 -5.026 -4.051 3.431
QLG HE12 H H 0.000 -4.856 -4.571 4.291
QLG HE11 H H 0.000 -5.990 -3.911 3.134
QLG N N N 0.000 -4.032 -1.968 -1.730
QLG HN H H 0.000 -4.387 -1.430 -2.441
QLG N2 N NRD5 0.000 -5.362 0.345 0.010
QLG CA2 C CR5 0.000 -5.256 1.715 0.083
QLG CB2 C C1 0.000 -6.220 2.571 0.425
QLG HB2 H H 0.000 -5.982 3.621 0.436
QLG CG2 C CH1 0.000 -7.623 2.160 0.798
QLG HG2 H H 0.000 -7.694 1.065 0.735
QLG CD2 C CH3 0.000 -7.939 2.586 2.231
QLG HD23 H H 0.000 -8.917 2.268 2.488
QLG HD22 H H 0.000 -7.240 2.145 2.894
QLG HD21 H H 0.000 -7.881 3.641 2.308
QLG CD1 C CH3 0.000 -8.631 2.769 -0.178
QLG HD13 H H 0.000 -8.580 3.826 -0.126
QLG HD12 H H 0.000 -8.404 2.454 -1.164
QLG HD11 H H 0.000 -9.608 2.450 0.077
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
QLG OXT n/a C START
QLG C OXT CA3 .
QLG O C . .
QLG CA3 C N3 .
QLG HA31 CA3 . .
QLG HA32 CA3 . .
QLG N3 CA3 C1 .
QLG C2 N3 O2 .
QLG O2 C2 . .
QLG C1 N3 N2 .
QLG CA1 C1 N .
QLG CB1 CA1 CG1 .
QLG HB11 CB1 . .
QLG HB12 CB1 . .
QLG CG1 CB1 CD3 .
QLG HG11 CG1 . .
QLG HG12 CG1 . .
QLG CD3 CG1 NE1 .
QLG OE1 CD3 . .
QLG NE1 CD3 HE11 .
QLG HE12 NE1 . .
QLG HE11 NE1 . .
QLG N CA1 HN .
QLG HN N . .
QLG N2 C1 CA2 .
QLG CA2 N2 CB2 .
QLG CB2 CA2 CG2 .
QLG HB2 CB2 . .
QLG CG2 CB2 CD1 .
QLG HG2 CG2 . .
QLG CD2 CG2 HD21 .
QLG HD23 CD2 . .
QLG HD22 CD2 . .
QLG HD21 CD2 . .
QLG CD1 CG2 HD11 .
QLG HD13 CD1 . .
QLG HD12 CD1 . .
QLG HD11 CD1 . END
QLG CA2 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
QLG N CA1 double 1.260 0.020
QLG HN N single 0.954 0.020
QLG CA1 C1 single 1.490 0.020
QLG CB1 CA1 single 1.510 0.020
QLG CB2 CA2 double 1.483 0.020
QLG CA2 N2 single 1.350 0.020
QLG CA2 C2 single 1.490 0.020
QLG N3 CA3 single 1.462 0.020
QLG CA3 C single 1.510 0.020
QLG HA31 CA3 single 1.092 0.020
QLG HA32 CA3 single 1.092 0.020
QLG C OXT deloc 1.250 0.020
QLG O C deloc 1.250 0.020
QLG CG1 CB1 single 1.524 0.020
QLG HB11 CB1 single 1.092 0.020
QLG HB12 CB1 single 1.092 0.020
QLG CG2 CB2 single 1.510 0.020
QLG HB2 CB2 single 1.077 0.020
QLG CD3 CG1 single 1.510 0.020
QLG HG11 CG1 single 1.092 0.020
QLG HG12 CG1 single 1.092 0.020
QLG CD1 CG2 single 1.524 0.020
QLG CD2 CG2 single 1.524 0.020
QLG HG2 CG2 single 1.099 0.020
QLG HD11 CD1 single 1.059 0.020
QLG HD12 CD1 single 1.059 0.020
QLG HD13 CD1 single 1.059 0.020
QLG HD21 CD2 single 1.059 0.020
QLG HD22 CD2 single 1.059 0.020
QLG HD23 CD2 single 1.059 0.020
QLG NE1 CD3 single 1.332 0.020
QLG OE1 CD3 double 1.220 0.020
QLG HE11 NE1 single 1.010 0.020
QLG HE12 NE1 single 1.010 0.020
QLG N2 C1 double 1.350 0.020
QLG C1 N3 single 1.337 0.020
QLG C2 N3 single 1.337 0.020
QLG O2 C2 double 1.285 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
QLG OXT C O 123.000 3.000
QLG OXT C CA3 118.500 3.000
QLG O C CA3 118.500 3.000
QLG C CA3 HA31 109.470 3.000
QLG C CA3 HA32 109.470 3.000
QLG C CA3 N3 109.500 3.000
QLG HA31 CA3 HA32 107.900 3.000
QLG HA31 CA3 N3 109.500 3.000
QLG HA32 CA3 N3 109.500 3.000
QLG CA3 N3 C2 126.000 3.000
QLG CA3 N3 C1 126.000 3.000
QLG C2 N3 C1 108.000 3.000
QLG N3 C2 O2 108.000 3.000
QLG N3 C2 CA2 108.000 3.000
QLG O2 C2 CA2 108.000 3.000
QLG N3 C1 CA1 126.000 3.000
QLG N3 C1 N2 108.000 3.000
QLG CA1 C1 N2 126.000 3.000
QLG C1 CA1 CB1 116.500 3.000
QLG C1 CA1 N 120.000 3.000
QLG CB1 CA1 N 116.500 3.000
QLG CA1 CB1 HB11 109.470 3.000
QLG CA1 CB1 HB12 109.470 3.000
QLG CA1 CB1 CG1 109.470 3.000
QLG HB11 CB1 HB12 107.900 3.000
QLG HB11 CB1 CG1 109.470 3.000
QLG HB12 CB1 CG1 109.470 3.000
QLG CB1 CG1 HG11 109.470 3.000
QLG CB1 CG1 HG12 109.470 3.000
QLG CB1 CG1 CD3 109.470 3.000
QLG HG11 CG1 HG12 107.900 3.000
QLG HG11 CG1 CD3 109.470 3.000
QLG HG12 CG1 CD3 109.470 3.000
QLG CG1 CD3 OE1 120.500 3.000
QLG CG1 CD3 NE1 116.500 3.000
QLG OE1 CD3 NE1 123.000 3.000
QLG CD3 NE1 HE12 120.000 3.000
QLG CD3 NE1 HE11 120.000 3.000
QLG HE12 NE1 HE11 120.000 3.000
QLG CA1 N HN 120.000 3.000
QLG C1 N2 CA2 108.000 3.000
QLG N2 CA2 CB2 108.000 3.000
QLG N2 CA2 C2 108.000 3.000
QLG CB2 CA2 C2 117.000 3.000
QLG CA2 CB2 HB2 120.000 3.000
QLG CA2 CB2 CG2 120.000 3.000
QLG HB2 CB2 CG2 120.000 3.000
QLG CB2 CG2 HG2 108.810 3.000
QLG CB2 CG2 CD2 109.470 3.000
QLG CB2 CG2 CD1 109.470 3.000
QLG HG2 CG2 CD2 108.340 3.000
QLG HG2 CG2 CD1 108.340 3.000
QLG CD2 CG2 CD1 111.000 3.000
QLG CG2 CD2 HD23 109.470 3.000
QLG CG2 CD2 HD22 109.470 3.000
QLG CG2 CD2 HD21 109.470 3.000
QLG HD23 CD2 HD22 109.470 3.000
QLG HD23 CD2 HD21 109.470 3.000
QLG HD22 CD2 HD21 109.470 3.000
QLG CG2 CD1 HD13 109.470 3.000
QLG CG2 CD1 HD12 109.470 3.000
QLG CG2 CD1 HD11 109.470 3.000
QLG HD13 CD1 HD12 109.470 3.000
QLG HD13 CD1 HD11 109.470 3.000
QLG HD12 CD1 HD11 109.470 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
QLG var_1 OXT C CA3 N3 150.999 20.000 3
QLG var_2 C CA3 N3 C1 -90.820 20.000 1
QLG CONST_1 CA3 N3 C2 O2 0.000 0.000 0
QLG CONST_2 CA3 N3 C1 N2 180.000 0.000 0
QLG var_3 N3 C1 CA1 N -91.115 20.000 1
QLG var_4 C1 CA1 CB1 CG1 85.894 20.000 3
QLG var_5 CA1 CB1 CG1 CD3 -177.188 20.000 3
QLG var_6 CB1 CG1 CD3 NE1 179.969 20.000 3
QLG CONST_3 CG1 CD3 NE1 HE11 0.000 0.000 0
QLG CONST_4 C1 CA1 N HN 0.000 0.000 0
QLG CONST_5 N3 C1 N2 CA2 0.000 0.000 0
QLG CONST_6 C1 N2 CA2 CB2 180.000 0.000 0
QLG CONST_7 N2 CA2 C2 N3 0.000 0.000 0
QLG CONST_8 N2 CA2 CB2 CG2 -0.002 0.000 0
QLG var_7 CA2 CB2 CG2 CD1 -118.773 20.000 1
QLG var_8 CB2 CG2 CD2 HD21 61.528 20.000 3
QLG var_9 CB2 CG2 CD1 HD11 178.354 20.000 3
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
QLG chir_01 CG2 CB2 CD1 CD2 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
QLG plan-1 N 0.020
QLG plan-1 CA1 0.020
QLG plan-1 HN 0.020
QLG plan-1 CB1 0.020
QLG plan-1 C1 0.020
QLG plan-2 CA2 0.020
QLG plan-2 CB2 0.020
QLG plan-2 C2 0.020
QLG plan-2 N2 0.020
QLG plan-2 C1 0.020
QLG plan-2 N3 0.020
QLG plan-2 CG2 0.020
QLG plan-2 HB2 0.020
QLG plan-2 CA1 0.020
QLG plan-2 O2 0.020
QLG plan-2 CA3 0.020
QLG plan-3 C 0.020
QLG plan-3 CA3 0.020
QLG plan-3 O 0.020
QLG plan-3 OXT 0.020
QLG plan-4 CD3 0.020
QLG plan-4 CG1 0.020
QLG plan-4 NE1 0.020
QLG plan-4 OE1 0.020
QLG plan-4 HE12 0.020
QLG plan-4 HE11 0.020
QLG plan-5 NE1 0.020
QLG plan-5 CD3 0.020
QLG plan-5 HE11 0.020
QLG plan-5 HE12 0.020
# ------------------------------------------------------
|
