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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
HGL HGL '(2S)-2-amino-4-(2-amino-6-oxo-1,6-di' peptide 29 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HGL
#
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
HGL N N NH2 0.000 0.000 0.000 0.000
HGL HN1 H H 0.000 0.805 0.034 0.615
HGL HN2 H H 0.000 -0.009 -0.659 -0.770
HGL CA C CH1 0.000 -1.143 0.897 0.222
HGL HA H H 0.000 -1.234 1.591 -0.625
HGL CB C CH2 0.000 -2.424 0.069 0.344
HGL HB H H 0.000 -3.259 0.726 0.598
HGL HBA H H 0.000 -2.300 -0.680 1.129
HGL CG C CH2 0.000 -2.709 -0.628 -0.988
HGL HG H H 0.000 -1.874 -1.284 -1.241
HGL HGA H H 0.000 -2.832 0.122 -1.772
HGL N9 N NR5 0.000 -3.936 -1.420 -0.871
HGL C4 C CR56 0.000 -5.214 -0.962 -1.043
HGL N3 N NRD6 0.000 -5.747 0.228 -1.343
HGL C8 C CR15 0.000 -4.014 -2.749 -0.572
HGL H8 H H 0.000 -3.166 -3.395 -0.380
HGL N7 N NRD5 0.000 -5.259 -3.125 -0.552
HGL C5 C CR56 0.000 -6.053 -2.064 -0.835
HGL C6 C CR6 0.000 -7.450 -1.885 -0.962
HGL O6 O O 0.000 -8.217 -2.817 -0.790
HGL N1 N NR16 0.000 -7.914 -0.652 -1.263
HGL HN10 H H 0.000 -8.937 -0.493 -1.354
HGL C2 C CR6 0.000 -7.047 0.384 -1.448
HGL N2 N NH2 0.000 -7.548 1.624 -1.758
HGL HN22 H H 0.000 -8.547 1.764 -1.848
HGL HN21 H H 0.000 -6.921 2.408 -1.900
HGL C C C 0.000 -0.927 1.679 1.491
HGL O O OC -0.500 -0.119 1.267 2.352
HGL OXT O OC -0.500 -1.558 2.742 1.686
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
HGL N n/a CA START
HGL HN1 N . .
HGL HN2 N . .
HGL CA N C .
HGL HA CA . .
HGL CB CA CG .
HGL HB CB . .
HGL HBA CB . .
HGL CG CB N9 .
HGL HG CG . .
HGL HGA CG . .
HGL N9 CG C8 .
HGL C4 N9 N3 .
HGL N3 C4 . .
HGL C8 N9 N7 .
HGL H8 C8 . .
HGL N7 C8 C5 .
HGL C5 N7 C6 .
HGL C6 C5 N1 .
HGL O6 C6 . .
HGL N1 C6 C2 .
HGL HN10 N1 . .
HGL C2 N1 N2 .
HGL N2 C2 HN21 .
HGL HN22 N2 . .
HGL HN21 N2 . .
HGL C CA . END
HGL O C . .
HGL OXT C . .
HGL C2 N3 . ADD
HGL C4 C5 . 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
HGL C2 N1 single 1.337 0.020
HGL C2 N3 double 1.350 0.020
HGL N2 C2 single 1.355 0.020
HGL O6 C6 double 1.250 0.020
HGL C4 C5 double 1.490 0.020
HGL C4 N9 single 1.337 0.020
HGL N3 C4 single 1.355 0.020
HGL C5 N7 single 1.350 0.020
HGL C6 C5 single 1.490 0.020
HGL N1 C6 single 1.337 0.020
HGL N7 C8 double 1.350 0.020
HGL H8 C8 single 1.083 0.020
HGL C8 N9 single 1.337 0.020
HGL CA N single 1.450 0.020
HGL CB CA single 1.524 0.020
HGL C CA single 1.500 0.020
HGL HA CA single 1.099 0.020
HGL CG CB single 1.524 0.020
HGL HBA CB single 1.092 0.020
HGL HB CB single 1.092 0.020
HGL N9 CG single 1.462 0.020
HGL HG CG single 1.092 0.020
HGL HGA CG single 1.092 0.020
HGL OXT C deloc 1.250 0.020
HGL O C deloc 1.250 0.020
HGL HN1 N single 1.010 0.020
HGL HN2 N single 1.010 0.020
HGL HN21 N2 single 1.010 0.020
HGL HN22 N2 single 1.010 0.020
HGL HN10 N1 single 1.040 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
HGL HN1 N HN2 120.000 3.000
HGL HN1 N CA 120.000 3.000
HGL HN2 N CA 120.000 3.000
HGL N CA HA 109.470 3.000
HGL N CA CB 109.470 3.000
HGL N CA C 109.470 3.000
HGL HA CA CB 108.340 3.000
HGL HA CA C 108.810 3.000
HGL CB CA C 109.470 3.000
HGL CA CB HB 109.470 3.000
HGL CA CB HBA 109.470 3.000
HGL CA CB CG 111.000 3.000
HGL HB CB HBA 107.900 3.000
HGL HB CB CG 109.470 3.000
HGL HBA CB CG 109.470 3.000
HGL CB CG HG 109.470 3.000
HGL CB CG HGA 109.470 3.000
HGL CB CG N9 109.500 3.000
HGL HG CG HGA 107.900 3.000
HGL HG CG N9 109.500 3.000
HGL HGA CG N9 109.500 3.000
HGL CG N9 C4 126.000 3.000
HGL CG N9 C8 126.000 3.000
HGL C4 N9 C8 108.000 3.000
HGL N9 C4 N3 132.000 3.000
HGL N9 C4 C5 108.000 3.000
HGL N3 C4 C5 120.000 3.000
HGL C4 N3 C2 120.000 3.000
HGL N9 C8 H8 126.000 3.000
HGL N9 C8 N7 108.000 3.000
HGL H8 C8 N7 126.000 3.000
HGL C8 N7 C5 108.000 3.000
HGL N7 C5 C6 132.000 3.000
HGL N7 C5 C4 108.000 3.000
HGL C6 C5 C4 120.000 3.000
HGL C5 C6 O6 120.000 3.000
HGL C5 C6 N1 120.000 3.000
HGL O6 C6 N1 120.000 3.000
HGL C6 N1 HN10 120.000 3.000
HGL C6 N1 C2 120.000 3.000
HGL HN10 N1 C2 120.000 3.000
HGL N1 C2 N2 120.000 3.000
HGL N1 C2 N3 120.000 3.000
HGL N2 C2 N3 120.000 3.000
HGL C2 N2 HN22 120.000 3.000
HGL C2 N2 HN21 120.000 3.000
HGL HN22 N2 HN21 120.000 3.000
HGL CA C O 118.500 3.000
HGL CA C OXT 118.500 3.000
HGL 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
HGL var_1 HN2 N CA C 175.000 20.000 1
HGL var_2 N CA CB CG -64.996 20.000 3
HGL var_3 CA CB CG N9 -179.970 20.000 3
HGL var_4 CB CG N9 C8 -95.045 20.000 1
HGL CONST_1 CG N9 C4 N3 0.000 0.000 0
HGL CONST_2 N9 C4 C5 N7 0.000 0.000 0
HGL CONST_3 N9 C4 N3 C2 180.000 0.000 0
HGL CONST_4 CG N9 C8 N7 180.000 0.000 0
HGL CONST_5 N9 C8 N7 C5 0.000 0.000 0
HGL CONST_6 C8 N7 C5 C6 180.000 0.000 0
HGL CONST_7 N7 C5 C6 N1 180.000 0.000 0
HGL CONST_8 C5 C6 N1 C2 0.000 0.000 0
HGL CONST_9 C6 N1 C2 N2 180.000 0.000 0
HGL CONST_10 N1 C2 N3 C4 0.000 0.000 0
HGL CONST_11 N1 C2 N2 HN21 180.000 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
HGL chir_01 CA N CB C 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
HGL plan-1 C2 0.020
HGL plan-1 N3 0.020
HGL plan-1 N2 0.020
HGL plan-1 N1 0.020
HGL plan-1 C6 0.020
HGL plan-1 O6 0.020
HGL plan-1 C5 0.020
HGL plan-1 C4 0.020
HGL plan-1 HN10 0.020
HGL plan-1 C8 0.020
HGL plan-1 N9 0.020
HGL plan-1 N7 0.020
HGL plan-1 H8 0.020
HGL plan-1 CG 0.020
HGL plan-1 HN22 0.020
HGL plan-1 HN21 0.020
HGL plan-2 N 0.020
HGL plan-2 CA 0.020
HGL plan-2 HN1 0.020
HGL plan-2 HN2 0.020
HGL plan-3 N2 0.020
HGL plan-3 C2 0.020
HGL plan-3 HN21 0.020
HGL plan-3 HN22 0.020
HGL plan-4 C 0.020
HGL plan-4 CA 0.020
HGL plan-4 O 0.020
HGL plan-4 OXT 0.020
# ------------------------------------------------------
|
