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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
DA2 DA2 'NG,NG-DIMETHYL-L-ARGININE ' non-polymer 31 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DA2
#
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
DA2 OA2 O OC -0.500 0.000 0.000 0.000
DA2 C C C 0.000 -0.781 0.586 -0.782
DA2 OA1 O OC -0.500 -0.438 0.797 -1.966
DA2 CA C CH1 0.000 -2.134 1.039 -0.297
DA2 HCA H H 0.000 -2.043 1.443 0.720
DA2 N N NH2 0.000 -2.651 2.082 -1.194
DA2 HN2 H H 0.000 -2.864 3.005 -0.836
DA2 HN1 H H 0.000 -2.799 1.884 -2.177
DA2 CB C CH2 0.000 -3.096 -0.150 -0.289
DA2 HCB1 H H 0.000 -2.668 -0.960 0.306
DA2 HCB2 H H 0.000 -3.255 -0.496 -1.312
DA2 CG C CH2 0.000 -4.433 0.279 0.319
DA2 HCG1 H H 0.000 -4.859 1.090 -0.277
DA2 HCG2 H H 0.000 -4.272 0.627 1.342
DA2 CD C CH2 0.000 -5.395 -0.910 0.327
DA2 HCD1 H H 0.000 -4.968 -1.719 0.922
DA2 HCD2 H H 0.000 -5.554 -1.256 -0.696
DA2 NE N NH1 0.000 -6.675 -0.498 0.909
DA2 HNE H H 0.000 -6.803 0.452 1.227
DA2 CZ C C 0.000 -7.703 -1.404 1.022
DA2 NH2 N N 0.000 -7.538 -2.631 0.610
DA2 HNH2 H H 0.000 -6.703 -2.914 0.226
DA2 NH1 N N 0.000 -8.904 -1.018 1.569
DA2 C2 C CH3 0.000 -9.088 0.359 2.031
DA2 HC23 H H 0.000 -8.381 0.577 2.790
DA2 HC22 H H 0.000 -8.950 1.028 1.221
DA2 HC21 H H 0.000 -10.067 0.476 2.420
DA2 C1 C CH3 0.000 -9.998 -1.985 1.689
DA2 HC13 H H 0.000 -10.260 -2.346 0.728
DA2 HC12 H H 0.000 -9.691 -2.796 2.298
DA2 HC11 H H 0.000 -10.841 -1.515 2.129
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
DA2 OA2 n/a C START
DA2 C OA2 CA .
DA2 OA1 C . .
DA2 CA C CB .
DA2 HCA CA . .
DA2 N CA HN1 .
DA2 HN2 N . .
DA2 HN1 N . .
DA2 CB CA CG .
DA2 HCB1 CB . .
DA2 HCB2 CB . .
DA2 CG CB CD .
DA2 HCG1 CG . .
DA2 HCG2 CG . .
DA2 CD CG NE .
DA2 HCD1 CD . .
DA2 HCD2 CD . .
DA2 NE CD CZ .
DA2 HNE NE . .
DA2 CZ NE NH1 .
DA2 NH2 CZ HNH2 .
DA2 HNH2 NH2 . .
DA2 NH1 CZ C1 .
DA2 C2 NH1 HC21 .
DA2 HC23 C2 . .
DA2 HC22 C2 . .
DA2 HC21 C2 . .
DA2 C1 NH1 HC11 .
DA2 HC13 C1 . .
DA2 HC12 C1 . .
DA2 HC11 C1 . 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
DA2 C1 NH1 single 1.455 0.020
DA2 HC11 C1 single 1.059 0.020
DA2 HC12 C1 single 1.059 0.020
DA2 HC13 C1 single 1.059 0.020
DA2 C2 NH1 single 1.455 0.020
DA2 HC21 C2 single 1.059 0.020
DA2 HC22 C2 single 1.059 0.020
DA2 HC23 C2 single 1.059 0.020
DA2 N CA single 1.450 0.020
DA2 HN1 N single 1.010 0.020
DA2 HN2 N single 1.010 0.020
DA2 CB CA single 1.524 0.020
DA2 CA C single 1.500 0.020
DA2 HCA CA single 1.099 0.020
DA2 CG CB single 1.524 0.020
DA2 HCB1 CB single 1.092 0.020
DA2 HCB2 CB single 1.092 0.020
DA2 CD CG single 1.524 0.020
DA2 HCG1 CG single 1.092 0.020
DA2 HCG2 CG single 1.092 0.020
DA2 NE CD single 1.450 0.020
DA2 HCD1 CD single 1.092 0.020
DA2 HCD2 CD single 1.092 0.020
DA2 CZ NE single 1.330 0.020
DA2 HNE NE single 1.010 0.020
DA2 NH2 CZ double 1.260 0.020
DA2 NH1 CZ single 1.330 0.020
DA2 HNH2 NH2 single 0.954 0.020
DA2 OA1 C deloc 1.250 0.020
DA2 C OA2 deloc 1.250 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
DA2 OA2 C OA1 123.000 3.000
DA2 OA2 C CA 118.500 3.000
DA2 OA1 C CA 118.500 3.000
DA2 C CA HCA 108.810 3.000
DA2 C CA N 109.470 3.000
DA2 C CA CB 109.470 3.000
DA2 HCA CA N 109.470 3.000
DA2 HCA CA CB 108.340 3.000
DA2 N CA CB 109.470 3.000
DA2 CA N HN2 120.000 3.000
DA2 CA N HN1 120.000 3.000
DA2 HN2 N HN1 120.000 3.000
DA2 CA CB HCB1 109.470 3.000
DA2 CA CB HCB2 109.470 3.000
DA2 CA CB CG 111.000 3.000
DA2 HCB1 CB HCB2 107.900 3.000
DA2 HCB1 CB CG 109.470 3.000
DA2 HCB2 CB CG 109.470 3.000
DA2 CB CG HCG1 109.470 3.000
DA2 CB CG HCG2 109.470 3.000
DA2 CB CG CD 111.000 3.000
DA2 HCG1 CG HCG2 107.900 3.000
DA2 HCG1 CG CD 109.470 3.000
DA2 HCG2 CG CD 109.470 3.000
DA2 CG CD HCD1 109.470 3.000
DA2 CG CD HCD2 109.470 3.000
DA2 CG CD NE 112.000 3.000
DA2 HCD1 CD HCD2 107.900 3.000
DA2 HCD1 CD NE 109.470 3.000
DA2 HCD2 CD NE 109.470 3.000
DA2 CD NE HNE 118.500 3.000
DA2 CD NE CZ 121.500 3.000
DA2 HNE NE CZ 120.000 3.000
DA2 NE CZ NH2 120.000 3.000
DA2 NE CZ NH1 120.000 3.000
DA2 NH2 CZ NH1 120.000 3.000
DA2 CZ NH2 HNH2 120.000 3.000
DA2 CZ NH1 C2 127.000 3.000
DA2 CZ NH1 C1 127.000 3.000
DA2 C2 NH1 C1 120.000 3.000
DA2 NH1 C2 HC23 109.470 3.000
DA2 NH1 C2 HC22 109.470 3.000
DA2 NH1 C2 HC21 109.470 3.000
DA2 HC23 C2 HC22 109.470 3.000
DA2 HC23 C2 HC21 109.470 3.000
DA2 HC22 C2 HC21 109.470 3.000
DA2 NH1 C1 HC13 109.470 3.000
DA2 NH1 C1 HC12 109.470 3.000
DA2 NH1 C1 HC11 109.470 3.000
DA2 HC13 C1 HC12 109.470 3.000
DA2 HC13 C1 HC11 109.470 3.000
DA2 HC12 C1 HC11 109.470 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
DA2 var_1 OA2 C CA CB -80.032 20.000 3
DA2 var_2 C CA N HN1 59.950 20.000 1
DA2 var_3 C CA CB CG 175.028 20.000 3
DA2 var_4 CA CB CG CD -180.000 20.000 3
DA2 var_5 CB CG CD NE -179.986 20.000 3
DA2 var_6 CG CD NE CZ 179.989 20.000 3
DA2 CONST_1 CD NE CZ NH1 180.000 0.000 0
DA2 CONST_2 NE CZ NH2 HNH2 0.000 0.000 0
DA2 CONST_3 NE CZ NH1 C1 180.000 0.000 0
DA2 var_7 CZ NH1 C2 HC21 179.977 20.000 1
DA2 var_8 CZ NH1 C1 HC11 -179.970 20.000 1
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
DA2 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
DA2 plan-1 N 0.020
DA2 plan-1 CA 0.020
DA2 plan-1 HN1 0.020
DA2 plan-1 HN2 0.020
DA2 plan-2 NE 0.020
DA2 plan-2 CD 0.020
DA2 plan-2 CZ 0.020
DA2 plan-2 HNE 0.020
DA2 plan-3 CZ 0.020
DA2 plan-3 NE 0.020
DA2 plan-3 NH2 0.020
DA2 plan-3 NH1 0.020
DA2 plan-3 HNH2 0.020
DA2 plan-3 HNE 0.020
DA2 plan-4 NH1 0.020
DA2 plan-4 C1 0.020
DA2 plan-4 C2 0.020
DA2 plan-4 CZ 0.020
DA2 plan-5 C 0.020
DA2 plan-5 CA 0.020
DA2 plan-5 OA1 0.020
DA2 plan-5 OA2 0.020
# ------------------------------------------------------
|
