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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
HTN HTN '(3R)-3-hydroxy-N-methyl-D-asparagine' peptide 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTN
#
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
HTN N N NH2 0.000 0.000 0.000 0.000
HTN HN1 H H 0.000 0.290 -0.460 -0.855
HTN HN2 H H 0.000 0.665 0.106 0.757
HTN CA C CH1 0.000 -1.371 0.509 0.140
HTN HA H H 0.000 -1.341 1.575 0.403
HTN CB C CH1 0.000 -2.093 -0.268 1.242
HTN HB3 H H 0.000 -3.119 0.113 1.347
HTN OG O OH1 0.000 -2.133 -1.655 0.900
HTN HOG H H 0.000 -1.231 -1.989 0.807
HTN CG C C 0.000 -1.358 -0.094 2.545
HTN OD1 O O 0.000 -0.833 -1.048 3.078
HTN ND2 N NH1 0.000 -1.282 1.124 3.119
HTN HND2 H H 0.000 -1.719 1.919 2.675
HTN CE C CH3 0.000 -0.567 1.295 4.385
HTN HE3 H H 0.000 0.447 1.009 4.263
HTN HE2 H H 0.000 -0.610 2.311 4.685
HTN HE1 H H 0.000 -1.014 0.690 5.132
HTN C C C 0.000 -2.108 0.333 -1.163
HTN O O OC -0.500 -1.695 -0.490 -2.009
HTN OXT O OC -0.500 -3.128 1.016 -1.402
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
HTN N n/a CA START
HTN HN1 N . .
HTN HN2 N . .
HTN CA N C .
HTN HA CA . .
HTN CB CA CG .
HTN HB3 CB . .
HTN OG CB HOG .
HTN HOG OG . .
HTN CG CB ND2 .
HTN OD1 CG . .
HTN ND2 CG CE .
HTN HND2 ND2 . .
HTN CE ND2 HE1 .
HTN HE3 CE . .
HTN HE2 CE . .
HTN HE1 CE . .
HTN C CA . END
HTN O C . .
HTN OXT C . .
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
HTN O C deloc 1.250 0.020
HTN C CA single 1.500 0.020
HTN OXT C deloc 1.250 0.020
HTN CE ND2 single 1.450 0.020
HTN CA N single 1.450 0.020
HTN CB CA single 1.524 0.020
HTN OG CB single 1.432 0.020
HTN CG CB single 1.500 0.020
HTN OD1 CG double 1.220 0.020
HTN ND2 CG single 1.330 0.020
HTN HE1 CE single 1.059 0.020
HTN HE2 CE single 1.059 0.020
HTN HE3 CE single 1.059 0.020
HTN HA CA single 1.099 0.020
HTN HB3 CB single 1.099 0.020
HTN HOG OG single 0.967 0.020
HTN HN1 N single 1.010 0.020
HTN HN2 N single 1.010 0.020
HTN HND2 ND2 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
HTN HN1 N HN2 120.000 3.000
HTN HN1 N CA 120.000 3.000
HTN HN2 N CA 120.000 3.000
HTN N CA HA 109.470 3.000
HTN N CA CB 109.470 3.000
HTN N CA C 109.470 3.000
HTN HA CA CB 108.340 3.000
HTN HA CA C 108.810 3.000
HTN CB CA C 109.470 3.000
HTN CA CB HB3 108.340 3.000
HTN CA CB OG 109.470 3.000
HTN CA CB CG 109.470 3.000
HTN HB3 CB OG 109.470 3.000
HTN HB3 CB CG 108.810 3.000
HTN OG CB CG 109.470 3.000
HTN CB OG HOG 109.470 3.000
HTN CB CG OD1 120.500 3.000
HTN CB CG ND2 116.500 3.000
HTN OD1 CG ND2 123.000 3.000
HTN CG ND2 HND2 120.000 3.000
HTN CG ND2 CE 121.500 3.000
HTN HND2 ND2 CE 118.500 3.000
HTN ND2 CE HE3 109.470 3.000
HTN ND2 CE HE2 109.470 3.000
HTN ND2 CE HE1 109.470 3.000
HTN HE3 CE HE2 109.470 3.000
HTN HE3 CE HE1 109.470 3.000
HTN HE2 CE HE1 109.470 3.000
HTN CA C O 118.500 3.000
HTN CA C OXT 118.500 3.000
HTN 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
HTN var_1 HN2 N CA C 175.000 20.000 1
HTN var_2 N CA CB CG 59.981 20.000 3
HTN var_3 CA CB OG HOG 60.001 20.000 1
HTN var_4 CA CB CG ND2 64.948 20.000 3
HTN CONST_1 CB CG ND2 CE 180.000 0.000 0
HTN var_5 CG ND2 CE HE1 -59.970 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
HTN chir_01 CA C N CB positiv
HTN chir_02 CB CA OG CG 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
HTN plan-1 C 0.020
HTN plan-1 O 0.020
HTN plan-1 CA 0.020
HTN plan-1 OXT 0.020
HTN plan-2 N 0.020
HTN plan-2 CA 0.020
HTN plan-2 HN1 0.020
HTN plan-2 HN2 0.020
HTN plan-3 CG 0.020
HTN plan-3 CB 0.020
HTN plan-3 OD1 0.020
HTN plan-3 ND2 0.020
HTN plan-3 HND2 0.020
HTN plan-4 ND2 0.020
HTN plan-4 CE 0.020
HTN plan-4 CG 0.020
HTN plan-4 HND2 0.020
# ------------------------------------------------------
|
