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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
HIQ HIQ '1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ET' peptide 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HIQ
#
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
HIQ N N NH2 0.000 0.000 0.000 0.000
HIQ HN1 H H 0.000 0.748 -0.542 -0.415
HIQ HN2 H H 0.000 0.215 0.683 0.716
HIQ CA C CH1 0.000 -1.382 -0.202 -0.432
HIQ HA H H 0.000 -1.954 -0.649 0.394
HIQ CB C CH2 0.000 -2.033 1.136 -0.826
HIQ HB1 H H 0.000 -1.432 1.577 -1.624
HIQ HB2 H H 0.000 -2.009 1.789 0.049
HIQ CG C CR5 0.000 -3.429 0.980 -1.288
HIQ CD2 C CR15 0.000 -4.001 1.346 -2.457
HIQ HD2 H H 0.000 -3.496 1.837 -3.281
HIQ NE2 N NR5 0.000 -5.347 0.987 -2.426
HIQ CE1 C CR15 0.000 -5.587 0.414 -1.212
HIQ HE1 H H 0.000 -6.541 0.039 -0.865
HIQ ND1 N NRD5 0.000 -4.425 0.396 -0.513
HIQ C2 C CT 0.000 -6.329 1.266 -3.439
HIQ O2 O OH1 0.000 -5.692 1.382 -4.710
HIQ H2 H H 0.000 -5.161 0.592 -4.877
HIQ C3 C CH2 0.000 -7.353 0.129 -3.499
HIQ H3C1 H H 0.000 -8.080 0.340 -4.286
HIQ H3C2 H H 0.000 -7.868 0.057 -2.539
HIQ O3 O OH1 0.000 -6.693 -1.103 -3.779
HIQ H3 H H 0.000 -7.120 -1.532 -4.532
HIQ C1 C CH2 0.000 -6.990 2.614 -3.139
HIQ H1C1 H H 0.000 -7.677 2.846 -3.956
HIQ H1C2 H H 0.000 -6.207 3.374 -3.096
HIQ O1 O OH1 0.000 -7.702 2.595 -1.910
HIQ H1 H H 0.000 -8.651 2.626 -2.090
HIQ C C C 0.000 -1.327 -1.189 -1.586
HIQ O O OC -0.500 -0.392 -1.284 -2.411
HIQ OXT O OC -0.500 -2.341 -1.922 -1.625
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
HIQ N n/a CA START
HIQ HN1 N . .
HIQ HN2 N . .
HIQ CA N C .
HIQ HA CA . .
HIQ CB CA CG .
HIQ HB1 CB . .
HIQ HB2 CB . .
HIQ CG CB CD2 .
HIQ CD2 CG NE2 .
HIQ HD2 CD2 . .
HIQ NE2 CD2 C2 .
HIQ CE1 NE2 ND1 .
HIQ HE1 CE1 . .
HIQ ND1 CE1 . .
HIQ C2 NE2 C1 .
HIQ O2 C2 H2 .
HIQ H2 O2 . .
HIQ C3 C2 O3 .
HIQ H3C1 C3 . .
HIQ H3C2 C3 . .
HIQ O3 C3 H3 .
HIQ H3 O3 . .
HIQ C1 C2 O1 .
HIQ H1C1 C1 . .
HIQ H1C2 C1 . .
HIQ O1 C1 H1 .
HIQ H1 O1 . .
HIQ C CA . END
HIQ O C . .
HIQ OXT C . .
HIQ CG ND1 . 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
HIQ CA N single 1.450 0.020
HIQ C CA single 1.500 0.020
HIQ CB CA single 1.524 0.020
HIQ HA CA single 1.099 0.020
HIQ O C deloc 1.250 0.020
HIQ OXT C deloc 1.250 0.020
HIQ CG CB single 1.510 0.020
HIQ HB1 CB single 1.092 0.020
HIQ HB2 CB single 1.092 0.020
HIQ CG ND1 single 1.350 0.020
HIQ CD2 CG double 1.387 0.020
HIQ ND1 CE1 double 1.350 0.020
HIQ NE2 CD2 single 1.337 0.020
HIQ HD2 CD2 single 1.083 0.020
HIQ CE1 NE2 single 1.337 0.020
HIQ HE1 CE1 single 1.083 0.020
HIQ C2 NE2 single 1.485 0.020
HIQ O1 C1 single 1.432 0.020
HIQ H1 O1 single 0.967 0.020
HIQ O2 C2 single 1.432 0.020
HIQ H2 O2 single 0.967 0.020
HIQ O3 C3 single 1.432 0.020
HIQ H3 O3 single 0.967 0.020
HIQ C1 C2 single 1.524 0.020
HIQ H1C1 C1 single 1.092 0.020
HIQ H1C2 C1 single 1.092 0.020
HIQ C3 C2 single 1.524 0.020
HIQ H3C1 C3 single 1.092 0.020
HIQ H3C2 C3 single 1.092 0.020
HIQ HN1 N single 1.010 0.020
HIQ HN2 N 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
HIQ HN1 N HN2 120.000 3.000
HIQ HN1 N CA 120.000 3.000
HIQ HN2 N CA 120.000 3.000
HIQ N CA HA 109.470 3.000
HIQ N CA CB 109.470 3.000
HIQ N CA C 109.470 3.000
HIQ HA CA CB 108.340 3.000
HIQ HA CA C 108.810 3.000
HIQ CB CA C 109.470 3.000
HIQ CA CB HB1 109.470 3.000
HIQ CA CB HB2 109.470 3.000
HIQ CA CB CG 109.470 3.000
HIQ HB1 CB HB2 107.900 3.000
HIQ HB1 CB CG 109.470 3.000
HIQ HB2 CB CG 109.470 3.000
HIQ CB CG CD2 126.000 3.000
HIQ CB CG ND1 126.000 3.000
HIQ CD2 CG ND1 108.000 3.000
HIQ CG CD2 HD2 126.000 3.000
HIQ CG CD2 NE2 108.000 3.000
HIQ HD2 CD2 NE2 126.000 3.000
HIQ CD2 NE2 CE1 108.000 3.000
HIQ CD2 NE2 C2 108.000 3.000
HIQ CE1 NE2 C2 108.000 3.000
HIQ NE2 CE1 HE1 126.000 3.000
HIQ NE2 CE1 ND1 108.000 3.000
HIQ HE1 CE1 ND1 126.000 3.000
HIQ CE1 ND1 CG 108.000 3.000
HIQ NE2 C2 O2 109.500 3.000
HIQ NE2 C2 C3 109.500 3.000
HIQ NE2 C2 C1 109.500 3.000
HIQ O2 C2 C3 109.470 3.000
HIQ O2 C2 C1 109.470 3.000
HIQ C3 C2 C1 111.000 3.000
HIQ C2 O2 H2 109.470 3.000
HIQ C2 C3 H3C1 109.470 3.000
HIQ C2 C3 H3C2 109.470 3.000
HIQ C2 C3 O3 109.470 3.000
HIQ H3C1 C3 H3C2 107.900 3.000
HIQ H3C1 C3 O3 109.470 3.000
HIQ H3C2 C3 O3 109.470 3.000
HIQ C3 O3 H3 109.470 3.000
HIQ C2 C1 H1C1 109.470 3.000
HIQ C2 C1 H1C2 109.470 3.000
HIQ C2 C1 O1 109.470 3.000
HIQ H1C1 C1 H1C2 107.900 3.000
HIQ H1C1 C1 O1 109.470 3.000
HIQ H1C2 C1 O1 109.470 3.000
HIQ C1 O1 H1 109.470 3.000
HIQ CA C O 118.500 3.000
HIQ CA C OXT 118.500 3.000
HIQ 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
HIQ var_1 HN2 N CA C 175.000 20.000 1
HIQ var_2 N CA CB CG 179.220 20.000 3
HIQ var_3 CA CB CG CD2 -123.212 20.000 2
HIQ CONST_1 CB CG ND1 CE1 180.000 0.000 0
HIQ CONST_2 CB CG CD2 NE2 180.000 0.000 0
HIQ CONST_3 CG CD2 NE2 C2 180.000 0.000 0
HIQ CONST_4 CD2 NE2 CE1 ND1 0.000 0.000 0
HIQ CONST_5 NE2 CE1 ND1 CG 0.000 0.000 0
HIQ var_4 CD2 NE2 C2 C1 -89.987 20.000 1
HIQ var_5 NE2 C2 O2 H2 53.797 20.000 1
HIQ var_6 NE2 C2 C3 O3 -58.560 20.000 1
HIQ var_7 C2 C3 O3 H3 -127.723 20.000 1
HIQ var_8 NE2 C2 C1 O1 -63.454 20.000 1
HIQ var_9 C2 C1 O1 H1 -109.499 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
HIQ chir_01 CA N C CB positiv
HIQ chir_02 C2 NE2 O2 C1 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
HIQ plan-1 N 0.020
HIQ plan-1 CA 0.020
HIQ plan-1 HN1 0.020
HIQ plan-1 HN2 0.020
HIQ plan-2 C 0.020
HIQ plan-2 CA 0.020
HIQ plan-2 O 0.020
HIQ plan-2 OXT 0.020
HIQ plan-3 CG 0.020
HIQ plan-3 CB 0.020
HIQ plan-3 ND1 0.020
HIQ plan-3 CD2 0.020
HIQ plan-3 CE1 0.020
HIQ plan-3 NE2 0.020
HIQ plan-3 HD2 0.020
HIQ plan-3 HE1 0.020
HIQ plan-3 C2 0.020
# ------------------------------------------------------
|
