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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
ARV ARV '5-N-ALLYL-ARGININE ' peptide 33 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARV
#
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
ARV N N NH2 0.000 0.000 0.000 0.000
ARV HN1 H H 0.000 -0.311 -0.247 -0.931
ARV HN2 H H 0.000 -0.631 -0.110 0.783
ARV CA C CH1 0.000 1.353 0.513 0.212
ARV HA H H 0.000 1.280 1.566 0.517
ARV CB C CH2 0.000 2.083 -0.263 1.319
ARV HB2 H H 0.000 1.473 -0.176 2.221
ARV HB3 H H 0.000 3.039 0.239 1.479
ARV CG C CH2 0.000 2.327 -1.747 1.004
ARV HG2 H H 0.000 2.888 -1.804 0.069
ARV HG3 H H 0.000 1.356 -2.228 0.875
ARV CD C CH2 0.000 3.106 -2.456 2.111
ARV HD2 H H 0.000 4.076 -1.968 2.224
ARV HD3 H H 0.000 3.256 -3.498 1.819
ARV NE N NH1 0.000 2.389 -2.403 3.363
ARV HNE H H 0.000 1.494 -1.937 3.386
ARV CZ C C 0.000 2.882 -2.973 4.556
ARV NH1 N NH2 0.000 4.114 -3.625 4.565
ARV HH12 H H 0.000 4.679 -3.702 3.716
ARV HH11 H H 0.000 4.485 -4.043 5.421
ARV NH2 N NH1 1.000 2.114 -2.872 5.721
ARV HNH2 H H 0.000 2.469 -3.281 6.574
ARV C1 C CH2 0.000 0.818 -2.195 5.751
ARV HC11 H H 0.000 0.126 -2.685 5.064
ARV HC12 H H 0.000 0.937 -1.149 5.461
ARV C2 C C1 0.000 0.278 -2.270 7.140
ARV HC2 H H 0.000 0.867 -1.845 7.935
ARV C3 C C2 0.000 -0.894 -2.832 7.456
ARV HC32 H H 0.000 -1.512 -3.274 6.687
ARV HC31 H H 0.000 -1.232 -2.850 8.482
ARV C C C 0.000 2.096 0.449 -1.111
ARV O O OC -0.500 1.646 -0.035 -2.173
ARV OXT O OC -0.500 3.240 0.948 -1.029
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
ARV N n/a CA START
ARV HN1 N . .
ARV HN2 N . .
ARV CA N C .
ARV HA CA . .
ARV CB CA CG .
ARV HB2 CB . .
ARV HB3 CB . .
ARV CG CB CD .
ARV HG2 CG . .
ARV HG3 CG . .
ARV CD CG NE .
ARV HD2 CD . .
ARV HD3 CD . .
ARV NE CD CZ .
ARV HNE NE . .
ARV CZ NE NH2 .
ARV NH1 CZ HH11 .
ARV HH12 NH1 . .
ARV HH11 NH1 . .
ARV NH2 CZ C1 .
ARV HNH2 NH2 . .
ARV C1 NH2 C2 .
ARV HC11 C1 . .
ARV HC12 C1 . .
ARV C2 C1 C3 .
ARV HC2 C2 . .
ARV C3 C2 HC31 .
ARV HC32 C3 . .
ARV HC31 C3 . .
ARV C CA . END
ARV O C . .
ARV 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
ARV CA N single 1.450 0.020
ARV C CA single 1.500 0.020
ARV CB CA single 1.524 0.020
ARV HA CA single 1.099 0.020
ARV O C deloc 1.250 0.020
ARV OXT C deloc 1.250 0.020
ARV CG CB single 1.524 0.020
ARV HB2 CB single 1.092 0.020
ARV HB3 CB single 1.092 0.020
ARV CD CG single 1.524 0.020
ARV HG2 CG single 1.092 0.020
ARV HG3 CG single 1.092 0.020
ARV NE CD single 1.450 0.020
ARV HD2 CD single 1.092 0.020
ARV HD3 CD single 1.092 0.020
ARV CZ NE single 1.330 0.020
ARV NH1 CZ single 1.332 0.020
ARV NH2 CZ double 1.330 0.020
ARV C1 NH2 single 1.450 0.020
ARV C2 C1 single 1.510 0.020
ARV HC11 C1 single 1.092 0.020
ARV HC12 C1 single 1.092 0.020
ARV C3 C2 double 1.320 0.020
ARV HC2 C2 single 1.077 0.020
ARV HC31 C3 single 1.077 0.020
ARV HC32 C3 single 1.077 0.020
ARV HN1 N single 1.010 0.020
ARV HN2 N single 1.010 0.020
ARV HNE NE single 1.010 0.020
ARV HH11 NH1 single 1.010 0.020
ARV HH12 NH1 single 1.010 0.020
ARV HNH2 NH2 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
ARV HN1 N HN2 120.000 3.000
ARV HN1 N CA 120.000 3.000
ARV HN2 N CA 120.000 3.000
ARV N CA HA 109.470 3.000
ARV N CA CB 109.470 3.000
ARV N CA C 109.470 3.000
ARV HA CA CB 108.340 3.000
ARV HA CA C 108.810 3.000
ARV CB CA C 109.470 3.000
ARV CA CB HB2 109.470 3.000
ARV CA CB HB3 109.470 3.000
ARV CA CB CG 111.000 3.000
ARV HB2 CB HB3 107.900 3.000
ARV HB2 CB CG 109.470 3.000
ARV HB3 CB CG 109.470 3.000
ARV CB CG HG2 109.470 3.000
ARV CB CG HG3 109.470 3.000
ARV CB CG CD 111.000 3.000
ARV HG2 CG HG3 107.900 3.000
ARV HG2 CG CD 109.470 3.000
ARV HG3 CG CD 109.470 3.000
ARV CG CD HD2 109.470 3.000
ARV CG CD HD3 109.470 3.000
ARV CG CD NE 112.000 3.000
ARV HD2 CD HD3 107.900 3.000
ARV HD2 CD NE 109.470 3.000
ARV HD3 CD NE 109.470 3.000
ARV CD NE HNE 118.500 3.000
ARV CD NE CZ 121.500 3.000
ARV HNE NE CZ 120.000 3.000
ARV NE CZ NH1 120.000 3.000
ARV NE CZ NH2 120.000 3.000
ARV NH1 CZ NH2 120.000 3.000
ARV CZ NH1 HH12 120.000 3.000
ARV CZ NH1 HH11 120.000 3.000
ARV HH12 NH1 HH11 120.000 3.000
ARV CZ NH2 HNH2 120.000 3.000
ARV CZ NH2 C1 121.500 3.000
ARV HNH2 NH2 C1 118.500 3.000
ARV NH2 C1 HC11 109.470 3.000
ARV NH2 C1 HC12 109.470 3.000
ARV NH2 C1 C2 111.600 3.000
ARV HC11 C1 HC12 107.900 3.000
ARV HC11 C1 C2 109.470 3.000
ARV HC12 C1 C2 109.470 3.000
ARV C1 C2 HC2 120.000 3.000
ARV C1 C2 C3 120.000 3.000
ARV HC2 C2 C3 120.000 3.000
ARV C2 C3 HC32 120.000 3.000
ARV C2 C3 HC31 120.000 3.000
ARV HC32 C3 HC31 120.000 3.000
ARV CA C O 118.500 3.000
ARV CA C OXT 118.500 3.000
ARV 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
ARV var_1 HN2 N CA C 175.000 20.000 1
ARV var_2 N CA CB CG 63.803 20.000 3
ARV var_3 CA CB CG CD 177.625 20.000 3
ARV var_4 CB CG CD NE 60.220 20.000 3
ARV var_5 CG CD NE CZ -179.615 20.000 3
ARV CONST_1 CD NE CZ NH2 180.000 0.000 0
ARV CONST_2 NE CZ NH1 HH11 180.000 0.000 0
ARV CONST_3 NE CZ NH2 C1 0.000 0.000 0
ARV var_6 CZ NH2 C1 C2 -179.932 20.000 3
ARV var_7 NH2 C1 C2 C3 -121.388 20.000 1
ARV CONST_4 C1 C2 C3 HC31 -179.665 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
ARV 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
ARV plan-1 N 0.020
ARV plan-1 CA 0.020
ARV plan-1 HN1 0.020
ARV plan-1 HN2 0.020
ARV plan-2 C 0.020
ARV plan-2 CA 0.020
ARV plan-2 O 0.020
ARV plan-2 OXT 0.020
ARV plan-3 NE 0.020
ARV plan-3 CD 0.020
ARV plan-3 CZ 0.020
ARV plan-3 HNE 0.020
ARV plan-4 CZ 0.020
ARV plan-4 NE 0.020
ARV plan-4 NH1 0.020
ARV plan-4 NH2 0.020
ARV plan-4 C1 0.020
ARV plan-4 HNH2 0.020
ARV plan-4 HNE 0.020
ARV plan-4 HH12 0.020
ARV plan-4 HH11 0.020
ARV plan-5 NH1 0.020
ARV plan-5 CZ 0.020
ARV plan-5 HH11 0.020
ARV plan-5 HH12 0.020
ARV plan-6 C2 0.020
ARV plan-6 C1 0.020
ARV plan-6 C3 0.020
ARV plan-6 HC2 0.020
ARV plan-6 HC31 0.020
ARV plan-6 HC32 0.020
# ------------------------------------------------------
|
