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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
PVH PVH 'HISTIDINE-METHYL-ESTER ' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PVH
#
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
PVH O O O -0.500 0.000 0.000 0.000
PVH C C C 0.000 -0.934 0.750 -0.361
PVH OE O O2 -0.500 -0.720 1.968 -0.553
PVH CM C CH3 0.000 0.629 2.599 -0.371
PVH HM3 H H 0.000 1.337 2.158 -1.033
PVH HM2 H H 0.000 0.580 3.643 -0.573
PVH HM1 H H 0.000 0.970 2.463 0.629
PVH CA C CH1 0.000 -2.317 0.187 -0.565
PVH HA H H 0.000 -2.772 0.645 -1.455
PVH N N NH2 0.000 -2.231 -1.267 -0.752
PVH H2 H H 0.000 -2.779 -1.891 -0.171
PVH H H H 0.000 -1.623 -1.656 -1.463
PVH CB C CH2 0.000 -3.178 0.494 0.662
PVH HB2 H H 0.000 -3.167 1.569 0.854
PVH HB3 H H 0.000 -2.775 -0.033 1.529
PVH CG C CR5 0.000 -4.593 0.041 0.409
PVH CD2 C CR15 0.000 -5.071 -1.203 0.601
PVH HD2 H H 0.000 -4.516 -2.060 0.964
PVH NE2 N NR15 0.000 -6.394 -1.177 0.250
PVH HE2 H H 0.000 -7.056 -1.978 0.280
PVH CE1 C CR15 0.000 -6.679 0.083 -0.144
PVH HE1 H H 0.000 -7.644 0.434 -0.487
PVH ND1 N NR15 1.000 -5.597 0.807 -0.042
PVH HD1 H H 0.000 -5.526 1.818 -0.274
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
PVH O n/a C START
PVH C O CA .
PVH OE C CM .
PVH CM OE HM1 .
PVH HM3 CM . .
PVH HM2 CM . .
PVH HM1 CM . .
PVH CA C CB .
PVH HA CA . .
PVH N CA H .
PVH H2 N . .
PVH H N . .
PVH CB CA CG .
PVH HB2 CB . .
PVH HB3 CB . .
PVH CG CB CD2 .
PVH CD2 CG NE2 .
PVH HD2 CD2 . .
PVH NE2 CD2 CE1 .
PVH HE2 NE2 . .
PVH CE1 NE2 ND1 .
PVH HE1 CE1 . .
PVH ND1 CE1 HD1 .
PVH HD1 ND1 . END
PVH 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
PVH N CA single 1.450 0.020
PVH H N single 1.010 0.020
PVH H2 N single 1.010 0.020
PVH CA C single 1.500 0.020
PVH CB CA single 1.524 0.020
PVH HA CA single 1.099 0.020
PVH C O deloc 1.220 0.020
PVH OE C deloc 1.454 0.020
PVH CG CB single 1.510 0.020
PVH HB2 CB single 1.092 0.020
PVH HB3 CB single 1.092 0.020
PVH CG ND1 single 1.340 0.020
PVH CD2 CG double 1.387 0.020
PVH ND1 CE1 double 1.350 0.020
PVH HD1 ND1 single 1.040 0.020
PVH NE2 CD2 single 1.350 0.020
PVH HD2 CD2 single 1.083 0.020
PVH CE1 NE2 single 1.350 0.020
PVH HE1 CE1 single 1.083 0.020
PVH HE2 NE2 single 1.040 0.020
PVH CM OE single 1.426 0.020
PVH HM1 CM single 1.059 0.020
PVH HM2 CM single 1.059 0.020
PVH HM3 CM single 1.059 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
PVH O C OE 119.000 3.000
PVH O C CA 120.500 3.000
PVH OE C CA 120.000 3.000
PVH C OE CM 120.000 3.000
PVH OE CM HM3 109.470 3.000
PVH OE CM HM2 109.470 3.000
PVH OE CM HM1 109.470 3.000
PVH HM3 CM HM2 109.470 3.000
PVH HM3 CM HM1 109.470 3.000
PVH HM2 CM HM1 109.470 3.000
PVH C CA HA 108.810 3.000
PVH C CA N 109.470 3.000
PVH C CA CB 109.470 3.000
PVH HA CA N 109.470 3.000
PVH HA CA CB 108.340 3.000
PVH N CA CB 109.470 3.000
PVH CA N H2 120.000 3.000
PVH CA N H 120.000 3.000
PVH H2 N H 120.000 3.000
PVH CA CB HB2 109.470 3.000
PVH CA CB HB3 109.470 3.000
PVH CA CB CG 109.470 3.000
PVH HB2 CB HB3 107.900 3.000
PVH HB2 CB CG 109.470 3.000
PVH HB3 CB CG 109.470 3.000
PVH CB CG CD2 126.000 3.000
PVH CB CG ND1 126.000 3.000
PVH CD2 CG ND1 108.000 3.000
PVH CG CD2 HD2 126.000 3.000
PVH CG CD2 NE2 108.000 3.000
PVH HD2 CD2 NE2 126.000 3.000
PVH CD2 NE2 HE2 126.000 3.000
PVH CD2 NE2 CE1 108.000 3.000
PVH HE2 NE2 CE1 126.000 3.000
PVH NE2 CE1 HE1 126.000 3.000
PVH NE2 CE1 ND1 108.000 3.000
PVH HE1 CE1 ND1 126.000 3.000
PVH CE1 ND1 HD1 126.000 3.000
PVH CE1 ND1 CG 108.000 3.000
PVH HD1 ND1 CG 126.000 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
PVH var_1 O C OE CM 0.088 20.000 1
PVH var_2 C OE CM HM1 -59.214 20.000 1
PVH var_3 O C CA CB 99.999 20.000 3
PVH var_4 C CA N H -53.823 20.000 1
PVH var_5 C CA CB CG 174.989 20.000 3
PVH var_6 CA CB CG CD2 85.008 20.000 2
PVH CONST_1 CB CG ND1 CE1 180.000 0.000 0
PVH CONST_2 CB CG CD2 NE2 180.000 0.000 0
PVH CONST_3 CG CD2 NE2 CE1 0.000 0.000 0
PVH CONST_4 CD2 NE2 CE1 ND1 0.000 0.000 0
PVH CONST_5 NE2 CE1 ND1 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
PVH chir_01 CA N C CB 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
PVH plan-1 N 0.020
PVH plan-1 CA 0.020
PVH plan-1 H 0.020
PVH plan-1 H2 0.020
PVH plan-2 C 0.020
PVH plan-2 CA 0.020
PVH plan-2 O 0.020
PVH plan-2 OE 0.020
PVH plan-3 CG 0.020
PVH plan-3 CB 0.020
PVH plan-3 ND1 0.020
PVH plan-3 CD2 0.020
PVH plan-3 CE1 0.020
PVH plan-3 NE2 0.020
PVH plan-3 HD1 0.020
PVH plan-3 HD2 0.020
PVH plan-3 HE1 0.020
PVH plan-3 HE2 0.020
# ------------------------------------------------------
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