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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
HIP HIP 'ND1-PHOSPHONOHISTIDINE ' peptide 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HIP
#
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
HIP N N NH2 0.000 0.000 0.000 0.000
HIP HN1 H H 0.000 0.977 -0.222 -0.154
HIP HN2 H H 0.000 -0.251 0.912 0.365
HIP CA C CH1 0.000 -1.042 -0.990 -0.302
HIP HA H H 0.000 -1.547 -1.287 0.628
HIP CB C CH2 0.000 -2.063 -0.379 -1.264
HIP HB2 H H 0.000 -2.786 -1.142 -1.560
HIP HB3 H H 0.000 -1.547 -0.004 -2.151
HIP CG C CR5 0.000 -2.780 0.757 -0.580
HIP ND1 N NR5 0.000 -3.982 0.690 0.071
HIP P P P 0.000 -4.915 -0.646 0.256
HIP O2P O OH1 0.000 -5.946 -0.757 -0.974
HIP HOP2 H H 0.000 -5.613 -0.828 -1.879
HIP O3P O OH1 0.000 -3.976 -1.954 0.290
HIP HOP3 H H 0.000 -4.371 -2.831 0.395
HIP O1P O O 0.000 -5.669 -0.549 1.526
HIP CE1 C CR15 0.000 -4.254 1.928 0.537
HIP HE1 H H 0.000 -5.134 2.211 1.102
HIP NE2 N NR15 1.000 -3.282 2.728 0.192
HIP HNE2 H H 0.000 -3.229 3.742 0.415
HIP CD2 C CR15 0.000 -2.362 2.035 -0.495
HIP HD2 H H 0.000 -1.444 2.433 -0.910
HIP C C C 0.000 -0.413 -2.201 -0.940
HIP O O OC -0.500 0.717 -2.114 -1.471
HIP OXT O OC -0.500 -1.021 -3.295 -0.941
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
HIP N n/a CA START
HIP HN1 N . .
HIP HN2 N . .
HIP CA N C .
HIP HA CA . .
HIP CB CA CG .
HIP HB2 CB . .
HIP HB3 CB . .
HIP CG CB ND1 .
HIP ND1 CG CE1 .
HIP P ND1 O1P .
HIP O2P P HOP2 .
HIP HOP2 O2P . .
HIP O3P P HOP3 .
HIP HOP3 O3P . .
HIP O1P P . .
HIP CE1 ND1 NE2 .
HIP HE1 CE1 . .
HIP NE2 CE1 CD2 .
HIP HNE2 NE2 . .
HIP CD2 NE2 HD2 .
HIP HD2 CD2 . .
HIP C CA . END
HIP O C . .
HIP OXT C . .
HIP CG CD2 . 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
HIP CA N single 1.450 0.020
HIP CB CA single 1.524 0.020
HIP C CA single 1.500 0.020
HIP HA CA single 1.099 0.020
HIP CG CB single 1.510 0.020
HIP HB2 CB single 1.092 0.020
HIP HB3 CB single 1.092 0.020
HIP CG CD2 double 1.387 0.020
HIP ND1 CG single 1.337 0.020
HIP CD2 NE2 single 1.350 0.020
HIP HD2 CD2 single 1.083 0.020
HIP NE2 CE1 double 1.350 0.020
HIP CE1 ND1 single 1.337 0.020
HIP HE1 CE1 single 1.083 0.020
HIP P ND1 single 1.750 0.020
HIP O1P P double 1.480 0.020
HIP O2P P single 1.610 0.020
HIP O3P P single 1.610 0.020
HIP HOP2 O2P single 0.967 0.020
HIP HOP3 O3P single 0.967 0.020
HIP O C deloc 1.250 0.020
HIP OXT C deloc 1.250 0.020
HIP HN1 N single 1.010 0.020
HIP HN2 N single 1.010 0.020
HIP HNE2 NE2 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
HIP HN1 N HN2 120.000 3.000
HIP HN1 N CA 120.000 3.000
HIP HN2 N CA 120.000 3.000
HIP N CA HA 109.470 3.000
HIP N CA CB 109.470 3.000
HIP N CA C 109.470 3.000
HIP HA CA CB 108.340 3.000
HIP HA CA C 108.810 3.000
HIP CB CA C 109.470 3.000
HIP CA CB HB2 109.470 3.000
HIP CA CB HB3 109.470 3.000
HIP CA CB CG 109.470 3.000
HIP HB2 CB HB3 107.900 3.000
HIP HB2 CB CG 109.470 3.000
HIP HB3 CB CG 109.470 3.000
HIP CB CG ND1 126.000 3.000
HIP CB CG CD2 126.000 3.000
HIP ND1 CG CD2 108.000 3.000
HIP CG ND1 P 108.000 3.000
HIP CG ND1 CE1 108.000 3.000
HIP P ND1 CE1 108.000 3.000
HIP ND1 P O3P 109.500 3.000
HIP ND1 P O2P 109.500 3.000
HIP ND1 P O1P 109.500 3.000
HIP O3P P O2P 109.500 3.000
HIP O3P P O1P 109.500 3.000
HIP O2P P O1P 109.500 3.000
HIP P O3P HOP3 120.000 3.000
HIP P O2P HOP2 120.000 3.000
HIP ND1 CE1 HE1 126.000 3.000
HIP ND1 CE1 NE2 108.000 3.000
HIP HE1 CE1 NE2 126.000 3.000
HIP CE1 NE2 HNE2 126.000 3.000
HIP CE1 NE2 CD2 108.000 3.000
HIP HNE2 NE2 CD2 126.000 3.000
HIP NE2 CD2 HD2 126.000 3.000
HIP NE2 CD2 CG 108.000 3.000
HIP HD2 CD2 CG 126.000 3.000
HIP CA C O 118.500 3.000
HIP CA C OXT 118.500 3.000
HIP 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
HIP var_1 HN2 N CA C 175.000 20.000 1
HIP var_2 N CA CB CG -65.068 20.000 3
HIP var_3 CA CB CG ND1 -95.203 20.000 2
HIP CONST_1 CB CG CD2 NE2 180.000 0.000 0
HIP CONST_2 CB CG ND1 CE1 180.000 0.000 0
HIP var_4 CG ND1 P O1P 149.591 20.000 1
HIP var_5 ND1 P O3P HOP3 179.987 20.000 1
HIP var_6 ND1 P O2P HOP2 59.952 20.000 1
HIP CONST_3 CG ND1 CE1 NE2 0.000 0.000 0
HIP CONST_4 ND1 CE1 NE2 CD2 0.000 0.000 0
HIP CONST_5 CE1 NE2 CD2 CG 0.000 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
HIP 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
HIP plan-1 N 0.020
HIP plan-1 CA 0.020
HIP plan-1 HN1 0.020
HIP plan-1 HN2 0.020
HIP plan-2 CG 0.020
HIP plan-2 CB 0.020
HIP plan-2 CD2 0.020
HIP plan-2 ND1 0.020
HIP plan-2 NE2 0.020
HIP plan-2 CE1 0.020
HIP plan-2 HD2 0.020
HIP plan-2 HNE2 0.020
HIP plan-2 HE1 0.020
HIP plan-2 P 0.020
HIP plan-3 C 0.020
HIP plan-3 CA 0.020
HIP plan-3 O 0.020
HIP plan-3 OXT 0.020
# ------------------------------------------------------
|
