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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
RGL RGL 'ARGINAL ' non-polymer 26 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RGL
#
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
RGL O O O 0.000 0.000 0.000 0.000
RGL C C C1 0.000 -0.926 0.267 -0.728
RGL HX H H 0.000 -0.854 1.097 -1.410
RGL CA C CH1 0.000 -2.184 -0.563 -0.682
RGL HA H H 0.000 -2.362 -1.014 -1.669
RGL N N NH2 0.000 -2.033 -1.625 0.322
RGL HN2 H H 0.000 -2.099 -2.599 0.050
RGL HN1 H H 0.000 -1.861 -1.391 1.293
RGL CB C CH2 0.000 -3.369 0.328 -0.307
RGL HB1 H H 0.000 -3.426 1.168 -1.002
RGL HB2 H H 0.000 -3.234 0.705 0.708
RGL CG C CH2 0.000 -4.663 -0.486 -0.382
RGL HG1 H H 0.000 -4.604 -1.327 0.312
RGL HG2 H H 0.000 -4.797 -0.863 -1.398
RGL CD C CH2 0.000 -5.849 0.405 -0.007
RGL HD1 H H 0.000 -5.905 1.245 -0.702
RGL HD2 H H 0.000 -5.713 0.782 1.008
RGL NE N NH1 0.000 -7.087 -0.374 -0.079
RGL HE H H 0.000 -7.056 -1.348 -0.345
RGL CZ C C 0.000 -8.285 0.216 0.215
RGL NH2 N NH2 1.000 -9.410 -0.492 0.151
RGL HH22 H H 0.000 -9.380 -1.466 -0.115
RGL HH21 H H 0.000 -10.294 -0.055 0.368
RGL NH1 N NH2 0.000 -8.326 1.500 0.568
RGL HH12 H H 0.000 -9.211 1.936 0.786
RGL HH11 H H 0.000 -7.472 2.038 0.619
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
RGL O n/a C START
RGL C O CA .
RGL HX C . .
RGL CA C CB .
RGL HA CA . .
RGL N CA HN1 .
RGL HN2 N . .
RGL HN1 N . .
RGL CB CA CG .
RGL HB1 CB . .
RGL HB2 CB . .
RGL CG CB CD .
RGL HG1 CG . .
RGL HG2 CG . .
RGL CD CG NE .
RGL HD1 CD . .
RGL HD2 CD . .
RGL NE CD CZ .
RGL HE NE . .
RGL CZ NE NH1 .
RGL NH2 CZ HH21 .
RGL HH22 NH2 . .
RGL HH21 NH2 . .
RGL NH1 CZ HH11 .
RGL HH12 NH1 . .
RGL HH11 NH1 . END
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
RGL N CA single 1.450 0.020
RGL CA C single 1.510 0.020
RGL CB CA single 1.524 0.020
RGL C O double 1.220 0.020
RGL HX C single 1.077 0.020
RGL CG CB single 1.524 0.020
RGL CD CG single 1.524 0.020
RGL NE CD single 1.450 0.020
RGL CZ NE single 1.330 0.020
RGL NH1 CZ single 1.332 0.020
RGL NH2 CZ double 1.332 0.020
RGL HN1 N single 1.010 0.020
RGL HN2 N single 1.010 0.020
RGL HA CA single 1.099 0.020
RGL HB1 CB single 1.092 0.020
RGL HB2 CB single 1.092 0.020
RGL HG1 CG single 1.092 0.020
RGL HG2 CG single 1.092 0.020
RGL HD1 CD single 1.092 0.020
RGL HD2 CD single 1.092 0.020
RGL HE NE single 1.010 0.020
RGL HH11 NH1 single 1.010 0.020
RGL HH12 NH1 single 1.010 0.020
RGL HH21 NH2 single 1.010 0.020
RGL HH22 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
RGL O C HX 123.000 3.000
RGL O C CA 120.500 3.000
RGL HX C CA 120.000 3.000
RGL C CA HA 108.810 3.000
RGL C CA N 109.470 3.000
RGL C CA CB 109.470 3.000
RGL HA CA N 109.470 3.000
RGL HA CA CB 108.340 3.000
RGL N CA CB 109.470 3.000
RGL CA N HN2 120.000 3.000
RGL CA N HN1 120.000 3.000
RGL HN2 N HN1 120.000 3.000
RGL CA CB HB1 109.470 3.000
RGL CA CB HB2 109.470 3.000
RGL CA CB CG 111.000 3.000
RGL HB1 CB HB2 107.900 3.000
RGL HB1 CB CG 109.470 3.000
RGL HB2 CB CG 109.470 3.000
RGL CB CG HG1 109.470 3.000
RGL CB CG HG2 109.470 3.000
RGL CB CG CD 111.000 3.000
RGL HG1 CG HG2 107.900 3.000
RGL HG1 CG CD 109.470 3.000
RGL HG2 CG CD 109.470 3.000
RGL CG CD HD1 109.470 3.000
RGL CG CD HD2 109.470 3.000
RGL CG CD NE 112.000 3.000
RGL HD1 CD HD2 107.900 3.000
RGL HD1 CD NE 109.470 3.000
RGL HD2 CD NE 109.470 3.000
RGL CD NE HE 118.500 3.000
RGL CD NE CZ 121.500 3.000
RGL HE NE CZ 120.000 3.000
RGL NE CZ NH2 120.000 3.000
RGL NE CZ NH1 120.000 3.000
RGL NH2 CZ NH1 120.000 3.000
RGL CZ NH2 HH22 120.000 3.000
RGL CZ NH2 HH21 120.000 3.000
RGL HH22 NH2 HH21 120.000 3.000
RGL CZ NH1 HH12 120.000 3.000
RGL CZ NH1 HH11 120.000 3.000
RGL HH12 NH1 HH11 120.000 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
RGL var_1 O C CA CB 120.020 20.000 1
RGL var_2 C CA N HN1 59.978 20.000 1
RGL var_3 C CA CB CG 174.997 20.000 3
RGL var_4 CA CB CG CD 180.000 20.000 3
RGL var_5 CB CG CD NE -179.987 20.000 3
RGL var_6 CG CD NE CZ -179.962 20.000 3
RGL CONST_1 CD NE CZ NH1 0.000 0.000 0
RGL CONST_2 NE CZ NH2 HH21 180.000 0.000 0
RGL CONST_3 NE CZ NH1 HH11 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
RGL 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
RGL plan-1 N 0.020
RGL plan-1 CA 0.020
RGL plan-1 HN1 0.020
RGL plan-1 HN2 0.020
RGL plan-2 C 0.020
RGL plan-2 CA 0.020
RGL plan-2 O 0.020
RGL plan-2 HX 0.020
RGL plan-3 NE 0.020
RGL plan-3 CD 0.020
RGL plan-3 CZ 0.020
RGL plan-3 HE 0.020
RGL plan-4 CZ 0.020
RGL plan-4 NE 0.020
RGL plan-4 NH1 0.020
RGL plan-4 NH2 0.020
RGL plan-4 HH21 0.020
RGL plan-4 HH22 0.020
RGL plan-4 HE 0.020
RGL plan-4 HH12 0.020
RGL plan-4 HH11 0.020
RGL plan-5 NH1 0.020
RGL plan-5 CZ 0.020
RGL plan-5 HH11 0.020
RGL plan-5 HH12 0.020
# ------------------------------------------------------
|
