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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
HRP HRP '5-HYDROXY-L-TRYPTOPHAN ' peptide 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HRP
#
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
HRP N N NH2 0.000 0.000 0.000 0.000
HRP HN1 H H 0.000 0.274 0.961 -0.136
HRP HN2 H H 0.000 0.661 -0.745 -0.161
HRP CA C CH1 0.000 -1.342 -0.311 0.426
HRP HA H H 0.000 -1.275 -0.894 1.355
HRP CB C CH2 0.000 -2.069 -1.178 -0.631
HRP HB2 H H 0.000 -1.454 -2.066 -0.796
HRP HB3 H H 0.000 -2.114 -0.592 -1.551
HRP CG C CR5 0.000 -3.431 -1.589 -0.239
HRP CD2 C CR56 0.000 -4.638 -0.879 -0.499
HRP CE2 C CR56 0.000 -5.681 -1.629 0.048
HRP NE1 N NR15 0.000 -5.119 -2.750 0.617
HRP HNE1 H H 0.000 -5.650 -3.500 1.104
HRP CD1 C CR15 0.000 -3.760 -2.734 0.448
HRP HD1 H H 0.000 -3.067 -3.490 0.794
HRP CE3 C CR16 0.000 -4.942 0.334 -1.148
HRP HE3 H H 0.000 -4.154 0.937 -1.582
HRP CZ3 C CR6 0.000 -6.276 0.750 -1.226
HRP OX O OH1 0.000 -6.579 1.922 -1.854
HRP HOX H H 0.000 -6.065 1.993 -2.670
HRP CH2 C CR16 0.000 -7.297 -0.020 -0.671
HRP HH2 H H 0.000 -8.322 0.322 -0.745
HRP CZ2 C CR16 0.000 -7.019 -1.225 -0.022
HRP HZ2 H H 0.000 -7.810 -1.825 0.411
HRP C C C 0.000 -2.127 0.958 0.725
HRP O O OC -0.500 -1.973 2.021 0.083
HRP OXT O OC -0.500 -2.949 0.858 1.663
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
HRP N n/a CA START
HRP HN1 N . .
HRP HN2 N . .
HRP CA N C .
HRP HA CA . .
HRP CB CA CG .
HRP HB2 CB . .
HRP HB3 CB . .
HRP CG CB CD2 .
HRP CD2 CG CE3 .
HRP CE2 CD2 NE1 .
HRP NE1 CE2 CD1 .
HRP HNE1 NE1 . .
HRP CD1 NE1 HD1 .
HRP HD1 CD1 . .
HRP CE3 CD2 CZ3 .
HRP HE3 CE3 . .
HRP CZ3 CE3 CH2 .
HRP OX CZ3 HOX .
HRP HOX OX . .
HRP CH2 CZ3 CZ2 .
HRP HH2 CH2 . .
HRP CZ2 CH2 HZ2 .
HRP HZ2 CZ2 . .
HRP C CA . END
HRP O C . .
HRP OXT C . .
HRP CG CD1 . ADD
HRP CE2 CZ2 . 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
HRP CA N single 1.450 0.020
HRP CB CA single 1.524 0.020
HRP C CA single 1.500 0.020
HRP HA CA single 1.099 0.020
HRP CG CB single 1.510 0.020
HRP HB2 CB single 1.092 0.020
HRP HB3 CB single 1.092 0.020
HRP CG CD1 double 1.387 0.020
HRP CD2 CG single 1.490 0.020
HRP CD1 NE1 single 1.350 0.020
HRP HD1 CD1 single 1.083 0.020
HRP NE1 CE2 single 1.340 0.020
HRP CE2 CZ2 single 1.390 0.020
HRP CE2 CD2 double 1.490 0.020
HRP CZ2 CH2 double 1.390 0.020
HRP HZ2 CZ2 single 1.083 0.020
HRP CH2 CZ3 single 1.390 0.020
HRP HH2 CH2 single 1.083 0.020
HRP CZ3 CE3 double 1.390 0.020
HRP OX CZ3 single 1.362 0.020
HRP CE3 CD2 single 1.390 0.020
HRP HE3 CE3 single 1.083 0.020
HRP O C deloc 1.250 0.020
HRP OXT C deloc 1.250 0.020
HRP HOX OX single 0.967 0.020
HRP HN1 N single 1.010 0.020
HRP HN2 N single 1.010 0.020
HRP HNE1 NE1 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
HRP HN1 N HN2 120.000 3.000
HRP HN1 N CA 120.000 3.000
HRP HN2 N CA 120.000 3.000
HRP N CA HA 109.470 3.000
HRP N CA CB 109.470 3.000
HRP N CA C 109.470 3.000
HRP HA CA CB 108.340 3.000
HRP HA CA C 108.810 3.000
HRP CB CA C 109.470 3.000
HRP CA CB HB2 109.470 3.000
HRP CA CB HB3 109.470 3.000
HRP CA CB CG 109.470 3.000
HRP HB2 CB HB3 107.900 3.000
HRP HB2 CB CG 109.470 3.000
HRP HB3 CB CG 109.470 3.000
HRP CB CG CD2 126.000 3.000
HRP CB CG CD1 126.000 3.000
HRP CD2 CG CD1 108.000 3.000
HRP CG CD2 CE2 108.000 3.000
HRP CG CD2 CE3 126.000 3.000
HRP CE2 CD2 CE3 120.000 3.000
HRP CD2 CE2 NE1 108.000 3.000
HRP CD2 CE2 CZ2 120.000 3.000
HRP NE1 CE2 CZ2 132.000 3.000
HRP CE2 NE1 HNE1 126.000 3.000
HRP CE2 NE1 CD1 108.000 3.000
HRP HNE1 NE1 CD1 126.000 3.000
HRP NE1 CD1 HD1 126.000 3.000
HRP NE1 CD1 CG 108.000 3.000
HRP HD1 CD1 CG 126.000 3.000
HRP CD2 CE3 HE3 120.000 3.000
HRP CD2 CE3 CZ3 120.000 3.000
HRP HE3 CE3 CZ3 120.000 3.000
HRP CE3 CZ3 OX 120.000 3.000
HRP CE3 CZ3 CH2 120.000 3.000
HRP OX CZ3 CH2 120.000 3.000
HRP CZ3 OX HOX 109.470 3.000
HRP CZ3 CH2 HH2 120.000 3.000
HRP CZ3 CH2 CZ2 120.000 3.000
HRP HH2 CH2 CZ2 120.000 3.000
HRP CH2 CZ2 HZ2 120.000 3.000
HRP CH2 CZ2 CE2 120.000 3.000
HRP HZ2 CZ2 CE2 120.000 3.000
HRP CA C O 118.500 3.000
HRP CA C OXT 118.500 3.000
HRP 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
HRP var_1 HN2 N CA C 175.000 20.000 1
HRP var_2 N CA CB CG 177.435 20.000 3
HRP var_3 CA CB CG CD2 89.994 20.000 2
HRP CONST_1 CB CG CD1 NE1 180.000 0.000 0
HRP CONST_2 CB CG CD2 CE3 0.000 0.000 0
HRP CONST_3 CG CD2 CE2 NE1 0.000 0.000 0
HRP CONST_4 CD2 CE2 CZ2 CH2 0.000 0.000 0
HRP CONST_5 CD2 CE2 NE1 CD1 0.000 0.000 0
HRP CONST_6 CE2 NE1 CD1 CG 0.000 0.000 0
HRP CONST_7 CG CD2 CE3 CZ3 180.000 0.000 0
HRP CONST_8 CD2 CE3 CZ3 CH2 0.000 0.000 0
HRP var_4 CE3 CZ3 OX HOX 42.714 20.000 1
HRP CONST_9 CE3 CZ3 CH2 CZ2 0.000 0.000 0
HRP CONST_10 CZ3 CH2 CZ2 CE2 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
HRP chir_01 CA N CB C 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
HRP plan-1 N 0.020
HRP plan-1 CA 0.020
HRP plan-1 HN1 0.020
HRP plan-1 HN2 0.020
HRP plan-2 CG 0.020
HRP plan-2 CB 0.020
HRP plan-2 CD1 0.020
HRP plan-2 CD2 0.020
HRP plan-2 NE1 0.020
HRP plan-2 HD1 0.020
HRP plan-2 CE2 0.020
HRP plan-2 HNE1 0.020
HRP plan-2 CZ2 0.020
HRP plan-2 CH2 0.020
HRP plan-2 CZ3 0.020
HRP plan-2 CE3 0.020
HRP plan-2 HZ2 0.020
HRP plan-2 HH2 0.020
HRP plan-2 OX 0.020
HRP plan-2 HE3 0.020
HRP plan-3 C 0.020
HRP plan-3 CA 0.020
HRP plan-3 O 0.020
HRP plan-3 OXT 0.020
# ------------------------------------------------------
|
