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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
ARM ARM 'DEOXY-METHYL-ARGININE ' non-polymer 28 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARM
#
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
ARM O O O 0.000 0.000 0.000 0.000
ARM C C C 0.000 -0.693 -0.928 -0.342
ARM CM C CH3 0.000 -0.107 -2.041 -1.170
ARM HM3 H H 0.000 -0.200 -2.958 -0.648
ARM HM2 H H 0.000 -0.625 -2.107 -2.092
ARM HM1 H H 0.000 0.917 -1.844 -1.355
ARM CA C CH1 0.000 -2.145 -0.970 0.060
ARM HA H H 0.000 -2.466 -2.016 0.159
ARM N N NH2 0.000 -2.318 -0.281 1.345
ARM H2 H H 0.000 -1.511 0.048 1.861
ARM H H H 0.000 -3.246 -0.131 1.723
ARM CB C CH2 0.000 -2.992 -0.277 -1.009
ARM HB2 H H 0.000 -2.862 -0.791 -1.964
ARM HB3 H H 0.000 -2.670 0.762 -1.109
ARM CG C CH2 0.000 -4.464 -0.320 -0.601
ARM HG2 H H 0.000 -4.591 0.192 0.355
ARM HG3 H H 0.000 -4.783 -1.360 -0.501
ARM CD C CH2 0.000 -5.310 0.374 -1.670
ARM HD2 H H 0.000 -5.180 -0.139 -2.625
ARM HD3 H H 0.000 -4.988 1.412 -1.769
ARM NE N NH1 0.000 -6.721 0.333 -1.280
ARM HE H H 0.000 -6.993 -0.111 -0.414
ARM CZ C C 0.000 -7.677 0.897 -2.090
ARM NH2 N NH2 0.000 -9.001 0.859 -1.725
ARM HH22 H H 0.000 -9.289 0.415 -0.855
ARM HH21 H H 0.000 -9.717 1.274 -2.318
ARM NH1 N N 0.000 -7.326 1.470 -3.208
ARM HH1 H H 0.000 -7.984 1.870 -3.785
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
ARM O n/a C START
ARM C O CA .
ARM CM C HM1 .
ARM HM3 CM . .
ARM HM2 CM . .
ARM HM1 CM . .
ARM CA C CB .
ARM HA CA . .
ARM N CA H .
ARM H2 N . .
ARM H N . .
ARM CB CA CG .
ARM HB2 CB . .
ARM HB3 CB . .
ARM CG CB CD .
ARM HG2 CG . .
ARM HG3 CG . .
ARM CD CG NE .
ARM HD2 CD . .
ARM HD3 CD . .
ARM NE CD CZ .
ARM HE NE . .
ARM CZ NE NH1 .
ARM NH2 CZ HH21 .
ARM HH22 NH2 . .
ARM HH21 NH2 . .
ARM NH1 CZ HH1 .
ARM HH1 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
ARM N CA single 1.450 0.020
ARM H N single 1.010 0.020
ARM H2 N single 1.010 0.020
ARM CB CA single 1.524 0.020
ARM CA C single 1.500 0.020
ARM HA CA single 1.099 0.020
ARM CG CB single 1.524 0.020
ARM HB2 CB single 1.092 0.020
ARM HB3 CB single 1.092 0.020
ARM CD CG single 1.524 0.020
ARM HG2 CG single 1.092 0.020
ARM HG3 CG single 1.092 0.020
ARM NE CD single 1.450 0.020
ARM HD2 CD single 1.092 0.020
ARM HD3 CD single 1.092 0.020
ARM CZ NE single 1.330 0.020
ARM HE NE single 1.010 0.020
ARM NH1 CZ double 1.260 0.020
ARM NH2 CZ single 1.332 0.020
ARM HH1 NH1 single 0.954 0.020
ARM HH21 NH2 single 1.010 0.020
ARM HH22 NH2 single 1.010 0.020
ARM C O double 1.220 0.020
ARM CM C single 1.500 0.020
ARM HM1 CM single 1.059 0.020
ARM HM2 CM single 1.059 0.020
ARM 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
ARM O C CM 123.000 3.000
ARM O C CA 120.500 3.000
ARM CM C CA 120.000 3.000
ARM C CM HM3 109.470 3.000
ARM C CM HM2 109.470 3.000
ARM C CM HM1 109.470 3.000
ARM HM3 CM HM2 109.470 3.000
ARM HM3 CM HM1 109.470 3.000
ARM HM2 CM HM1 109.470 3.000
ARM C CA HA 108.810 3.000
ARM C CA N 109.470 3.000
ARM C CA CB 109.470 3.000
ARM HA CA N 109.470 3.000
ARM HA CA CB 108.340 3.000
ARM N CA CB 109.470 3.000
ARM CA N H2 120.000 3.000
ARM CA N H 120.000 3.000
ARM H2 N H 120.000 3.000
ARM CA CB HB2 109.470 3.000
ARM CA CB HB3 109.470 3.000
ARM CA CB CG 111.000 3.000
ARM HB2 CB HB3 107.900 3.000
ARM HB2 CB CG 109.470 3.000
ARM HB3 CB CG 109.470 3.000
ARM CB CG HG2 109.470 3.000
ARM CB CG HG3 109.470 3.000
ARM CB CG CD 111.000 3.000
ARM HG2 CG HG3 107.900 3.000
ARM HG2 CG CD 109.470 3.000
ARM HG3 CG CD 109.470 3.000
ARM CG CD HD2 109.470 3.000
ARM CG CD HD3 109.470 3.000
ARM CG CD NE 112.000 3.000
ARM HD2 CD HD3 107.900 3.000
ARM HD2 CD NE 109.470 3.000
ARM HD3 CD NE 109.470 3.000
ARM CD NE HE 118.500 3.000
ARM CD NE CZ 121.500 3.000
ARM HE NE CZ 120.000 3.000
ARM NE CZ NH2 120.000 3.000
ARM NE CZ NH1 120.000 3.000
ARM NH2 CZ NH1 120.000 3.000
ARM CZ NH2 HH22 120.000 3.000
ARM CZ NH2 HH21 120.000 3.000
ARM HH22 NH2 HH21 120.000 3.000
ARM CZ NH1 HH1 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
ARM var_1 O C CM HM1 0.043 20.000 1
ARM var_2 O C CA CB 90.036 20.000 3
ARM var_3 C CA N H 173.830 20.000 1
ARM var_4 C CA CB CG 179.998 20.000 3
ARM var_5 CA CB CG CD 179.965 20.000 3
ARM var_6 CB CG CD NE 179.990 20.000 3
ARM var_7 CG CD NE CZ -179.990 20.000 3
ARM CONST_1 CD NE CZ NH1 0.000 0.000 0
ARM CONST_2 NE CZ NH2 HH21 180.000 0.000 0
ARM CONST_3 NE CZ NH1 HH1 180.000 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
ARM 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
ARM plan-1 N 0.020
ARM plan-1 CA 0.020
ARM plan-1 H 0.020
ARM plan-1 H2 0.020
ARM plan-2 NE 0.020
ARM plan-2 CD 0.020
ARM plan-2 CZ 0.020
ARM plan-2 HE 0.020
ARM plan-3 CZ 0.020
ARM plan-3 NE 0.020
ARM plan-3 NH1 0.020
ARM plan-3 NH2 0.020
ARM plan-3 HH1 0.020
ARM plan-3 HE 0.020
ARM plan-3 HH22 0.020
ARM plan-3 HH21 0.020
ARM plan-4 NH2 0.020
ARM plan-4 CZ 0.020
ARM plan-4 HH21 0.020
ARM plan-4 HH22 0.020
ARM plan-5 C 0.020
ARM plan-5 CA 0.020
ARM plan-5 O 0.020
ARM plan-5 CM 0.020
# ------------------------------------------------------
|
