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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
DP9 DP9 'L-N(OMEGA)-NITROARGININE-(4R)-AMINO-' non-polymer 45 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DP9
#
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
DP9 "O'" O O 0.000 0.000 0.000 0.000
DP9 "C'" C C 0.000 -0.875 -0.506 0.672
DP9 "N1'" N NH2 0.000 -0.777 -1.799 1.041
DP9 "H1'2" H H 0.000 0.024 -2.352 0.760
DP9 "H1'1" H H 0.000 -1.504 -2.227 1.602
DP9 "CA'" C CH1 0.000 -2.069 0.310 1.094
DP9 "HA'" H H 0.000 -2.359 0.059 2.124
DP9 "N'" N NH1 0.000 -1.772 1.761 0.978
DP9 "HN'" H H 0.000 -0.867 2.209 0.963
DP9 "CD'" C CH2 0.000 -3.109 2.402 0.888
DP9 "HD'2" H H 0.000 -3.057 3.388 0.422
DP9 "HD'1" H H 0.000 -3.585 2.488 1.867
DP9 "CB'" C CH2 0.000 -3.253 0.076 0.128
DP9 "HB'1" H H 0.000 -3.965 -0.648 0.530
DP9 "HB'2" H H 0.000 -2.911 -0.259 -0.854
DP9 "CG'" C CH1 0.000 -3.936 1.452 -0.006
DP9 "HG'" H H 0.000 -3.909 1.791 -1.050
DP9 "N2'" N NH1 0.000 -5.320 1.381 0.471
DP9 "H2'" H H 0.000 -5.591 0.664 1.129
DP9 C C C 0.000 -6.230 2.273 0.033
DP9 O O O 0.000 -5.904 3.135 -0.755
DP9 CA C CH1 0.000 -7.653 2.200 0.524
DP9 HA H H 0.000 -7.659 1.959 1.597
DP9 N N NH2 0.000 -8.312 3.495 0.311
DP9 HN2 H H 0.000 -9.187 3.547 -0.198
DP9 HN1 H H 0.000 -7.896 4.347 0.670
DP9 CB C CH2 0.000 -8.403 1.113 -0.248
DP9 HB1 H H 0.000 -7.863 0.168 -0.162
DP9 HB2 H H 0.000 -8.473 1.397 -1.300
DP9 CG C CH2 0.000 -9.809 0.953 0.333
DP9 HG1 H H 0.000 -10.348 1.899 0.247
DP9 HG2 H H 0.000 -9.738 0.671 1.386
DP9 CD C CH2 0.000 -10.560 -0.134 -0.438
DP9 HD1 H H 0.000 -10.019 -1.079 -0.352
DP9 HD2 H H 0.000 -10.629 0.149 -1.490
DP9 NE N NH1 0.000 -11.907 -0.287 0.118
DP9 HNE H H 0.000 -12.200 0.287 0.895
DP9 CZ C C 0.000 -12.771 -1.212 -0.418
DP9 NH2 N N 0.000 -12.392 -1.953 -1.422
DP9 HH2 H H 0.000 -12.987 -2.604 -1.806
DP9 NH1 N NH1 0.000 -14.034 -1.356 0.104
DP9 HH1 H H 0.000 -14.360 -0.722 0.819
DP9 NO N N 1.000 -14.869 -2.384 -0.355
DP9 O2 O O -1.000 -14.389 -3.444 -0.713
DP9 O3 O O 0.000 -16.075 -2.215 -0.397
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
DP9 "O'" n/a "C'" START
DP9 "C'" "O'" "CA'" .
DP9 "N1'" "C'" "H1'1" .
DP9 "H1'2" "N1'" . .
DP9 "H1'1" "N1'" . .
DP9 "CA'" "C'" "CB'" .
DP9 "HA'" "CA'" . .
DP9 "N'" "CA'" "CD'" .
DP9 "HN'" "N'" . .
DP9 "CD'" "N'" "HD'1" .
DP9 "HD'2" "CD'" . .
DP9 "HD'1" "CD'" . .
DP9 "CB'" "CA'" "CG'" .
DP9 "HB'1" "CB'" . .
DP9 "HB'2" "CB'" . .
DP9 "CG'" "CB'" "N2'" .
DP9 "HG'" "CG'" . .
DP9 "N2'" "CG'" C .
DP9 "H2'" "N2'" . .
DP9 C "N2'" CA .
DP9 O C . .
DP9 CA C CB .
DP9 HA CA . .
DP9 N CA HN1 .
DP9 HN2 N . .
DP9 HN1 N . .
DP9 CB CA CG .
DP9 HB1 CB . .
DP9 HB2 CB . .
DP9 CG CB CD .
DP9 HG1 CG . .
DP9 HG2 CG . .
DP9 CD CG NE .
DP9 HD1 CD . .
DP9 HD2 CD . .
DP9 NE CD CZ .
DP9 HNE NE . .
DP9 CZ NE NH1 .
DP9 NH2 CZ HH2 .
DP9 HH2 NH2 . .
DP9 NH1 CZ NO .
DP9 HH1 NH1 . .
DP9 NO NH1 O3 .
DP9 O2 NO . .
DP9 O3 NO . END
DP9 "CG'" "CD'" . 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
DP9 NH2 CZ double 1.260 0.020
DP9 HH2 NH2 single 0.954 0.020
DP9 NH1 CZ single 1.330 0.020
DP9 CZ NE single 1.330 0.020
DP9 NO NH1 single 1.320 0.020
DP9 HH1 NH1 single 1.010 0.020
DP9 O2 NO single 1.400 0.020
DP9 O3 NO double 1.220 0.020
DP9 NE CD single 1.450 0.020
DP9 HNE NE single 1.010 0.020
DP9 CD CG single 1.524 0.020
DP9 HD1 CD single 1.092 0.020
DP9 HD2 CD single 1.092 0.020
DP9 CG CB single 1.524 0.020
DP9 HG1 CG single 1.092 0.020
DP9 HG2 CG single 1.092 0.020
DP9 CB CA single 1.524 0.020
DP9 HB1 CB single 1.092 0.020
DP9 HB2 CB single 1.092 0.020
DP9 N CA single 1.450 0.020
DP9 CA C single 1.500 0.020
DP9 HA CA single 1.099 0.020
DP9 HN1 N single 1.010 0.020
DP9 HN2 N single 1.010 0.020
DP9 O C double 1.220 0.020
DP9 C "N2'" single 1.330 0.020
DP9 "N2'" "CG'" single 1.450 0.020
DP9 "H2'" "N2'" single 1.010 0.020
DP9 "CG'" "CD'" single 1.524 0.020
DP9 "CG'" "CB'" single 1.524 0.020
DP9 "HG'" "CG'" single 1.099 0.020
DP9 "CD'" "N'" single 1.450 0.020
DP9 "HD'1" "CD'" single 1.092 0.020
DP9 "HD'2" "CD'" single 1.092 0.020
DP9 "N'" "CA'" single 1.450 0.020
DP9 "HN'" "N'" single 1.010 0.020
DP9 "CA'" "C'" single 1.500 0.020
DP9 "CB'" "CA'" single 1.524 0.020
DP9 "HA'" "CA'" single 1.099 0.020
DP9 "C'" "O'" double 1.220 0.020
DP9 "N1'" "C'" single 1.332 0.020
DP9 "H1'1" "N1'" single 1.010 0.020
DP9 "H1'2" "N1'" single 1.010 0.020
DP9 "HB'1" "CB'" single 1.092 0.020
DP9 "HB'2" "CB'" single 1.092 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
DP9 "O'" "C'" "N1'" 123.000 3.000
DP9 "O'" "C'" "CA'" 120.500 3.000
DP9 "N1'" "C'" "CA'" 120.000 3.000
DP9 "C'" "N1'" "H1'2" 120.000 3.000
DP9 "C'" "N1'" "H1'1" 120.000 3.000
DP9 "H1'2" "N1'" "H1'1" 120.000 3.000
DP9 "C'" "CA'" "HA'" 108.810 3.000
DP9 "C'" "CA'" "N'" 111.600 3.000
DP9 "C'" "CA'" "CB'" 109.470 3.000
DP9 "HA'" "CA'" "N'" 108.550 3.000
DP9 "HA'" "CA'" "CB'" 108.340 3.000
DP9 "N'" "CA'" "CB'" 110.000 3.000
DP9 "CA'" "N'" "HN'" 118.500 3.000
DP9 "CA'" "N'" "CD'" 120.000 3.000
DP9 "HN'" "N'" "CD'" 118.500 3.000
DP9 "N'" "CD'" "HD'2" 109.470 3.000
DP9 "N'" "CD'" "HD'1" 109.470 3.000
DP9 "N'" "CD'" "CG'" 110.000 3.000
DP9 "HD'2" "CD'" "HD'1" 107.900 3.000
DP9 "HD'2" "CD'" "CG'" 109.470 3.000
DP9 "HD'1" "CD'" "CG'" 109.470 3.000
DP9 "CA'" "CB'" "HB'1" 109.470 3.000
DP9 "CA'" "CB'" "HB'2" 109.470 3.000
DP9 "CA'" "CB'" "CG'" 111.000 3.000
DP9 "HB'1" "CB'" "HB'2" 107.900 3.000
DP9 "HB'1" "CB'" "CG'" 109.470 3.000
DP9 "HB'2" "CB'" "CG'" 109.470 3.000
DP9 "CB'" "CG'" "HG'" 108.340 3.000
DP9 "CB'" "CG'" "N2'" 110.000 3.000
DP9 "CB'" "CG'" "CD'" 109.470 3.000
DP9 "HG'" "CG'" "N2'" 108.550 3.000
DP9 "HG'" "CG'" "CD'" 108.340 3.000
DP9 "N2'" "CG'" "CD'" 110.000 3.000
DP9 "CG'" "N2'" "H2'" 118.500 3.000
DP9 "CG'" "N2'" C 121.500 3.000
DP9 "H2'" "N2'" C 120.000 3.000
DP9 "N2'" C O 123.000 3.000
DP9 "N2'" C CA 116.500 3.000
DP9 O C CA 120.500 3.000
DP9 C CA HA 108.810 3.000
DP9 C CA N 109.470 3.000
DP9 C CA CB 109.470 3.000
DP9 HA CA N 109.470 3.000
DP9 HA CA CB 108.340 3.000
DP9 N CA CB 109.470 3.000
DP9 CA N HN2 120.000 3.000
DP9 CA N HN1 120.000 3.000
DP9 HN2 N HN1 120.000 3.000
DP9 CA CB HB1 109.470 3.000
DP9 CA CB HB2 109.470 3.000
DP9 CA CB CG 111.000 3.000
DP9 HB1 CB HB2 107.900 3.000
DP9 HB1 CB CG 109.470 3.000
DP9 HB2 CB CG 109.470 3.000
DP9 CB CG HG1 109.470 3.000
DP9 CB CG HG2 109.470 3.000
DP9 CB CG CD 111.000 3.000
DP9 HG1 CG HG2 107.900 3.000
DP9 HG1 CG CD 109.470 3.000
DP9 HG2 CG CD 109.470 3.000
DP9 CG CD HD1 109.470 3.000
DP9 CG CD HD2 109.470 3.000
DP9 CG CD NE 112.000 3.000
DP9 HD1 CD HD2 107.900 3.000
DP9 HD1 CD NE 109.470 3.000
DP9 HD2 CD NE 109.470 3.000
DP9 CD NE HNE 118.500 3.000
DP9 CD NE CZ 121.500 3.000
DP9 HNE NE CZ 120.000 3.000
DP9 NE CZ NH2 120.000 3.000
DP9 NE CZ NH1 120.000 3.000
DP9 NH2 CZ NH1 120.000 3.000
DP9 CZ NH2 HH2 120.000 3.000
DP9 CZ NH1 HH1 120.000 3.000
DP9 CZ NH1 NO 120.000 3.000
DP9 HH1 NH1 NO 120.000 3.000
DP9 NH1 NO O2 120.000 3.000
DP9 NH1 NO O3 120.000 3.000
DP9 O2 NO O3 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
DP9 CONST_1 "O'" "C'" "N1'" "H1'1" 180.000 0.000 0
DP9 var_1 "O'" "C'" "CA'" "CB'" 96.657 20.000 3
DP9 var_2 "C'" "CA'" "N'" "CD'" 150.000 20.000 3
DP9 var_3 "CA'" "N'" "CD'" "CG'" -30.000 20.000 3
DP9 var_4 "C'" "CA'" "CB'" "CG'" -150.000 20.000 3
DP9 var_5 "CA'" "CB'" "CG'" "N2'" -120.000 20.000 3
DP9 var_6 "CB'" "CG'" "CD'" "N'" 30.000 20.000 3
DP9 var_7 "CB'" "CG'" "N2'" C -156.422 20.000 3
DP9 CONST_2 "CG'" "N2'" C CA 180.000 0.000 0
DP9 var_8 "N2'" C CA CB -80.021 20.000 3
DP9 var_9 C CA N HN1 -53.784 20.000 1
DP9 var_10 C CA CB CG 175.005 20.000 3
DP9 var_11 CA CB CG CD -179.975 20.000 3
DP9 var_12 CB CG CD NE -179.969 20.000 3
DP9 var_13 CG CD NE CZ 179.972 20.000 3
DP9 CONST_3 CD NE CZ NH1 180.000 0.000 0
DP9 CONST_4 NE CZ NH2 HH2 180.000 0.000 0
DP9 CONST_5 NE CZ NH1 NO 180.000 0.000 0
DP9 var_14 CZ NH1 NO O3 -147.427 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
DP9 chir_01 CA CB N C positiv
DP9 chir_02 "CG'" "N2'" "CD'" "CB'" negativ
DP9 chir_03 "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
DP9 plan-1 NH2 0.020
DP9 plan-1 CZ 0.020
DP9 plan-1 HH2 0.020
DP9 plan-1 NH1 0.020
DP9 plan-1 NE 0.020
DP9 plan-1 HH1 0.020
DP9 plan-1 HNE 0.020
DP9 plan-2 NH1 0.020
DP9 plan-2 CZ 0.020
DP9 plan-2 NO 0.020
DP9 plan-2 HH1 0.020
DP9 plan-3 NO 0.020
DP9 plan-3 NH1 0.020
DP9 plan-3 O2 0.020
DP9 plan-3 O3 0.020
DP9 plan-3 HH1 0.020
DP9 plan-4 NE 0.020
DP9 plan-4 CZ 0.020
DP9 plan-4 CD 0.020
DP9 plan-4 HNE 0.020
DP9 plan-5 N 0.020
DP9 plan-5 CA 0.020
DP9 plan-5 HN1 0.020
DP9 plan-5 HN2 0.020
DP9 plan-6 C 0.020
DP9 plan-6 CA 0.020
DP9 plan-6 O 0.020
DP9 plan-6 "N2'" 0.020
DP9 plan-6 "H2'" 0.020
DP9 plan-7 "N2'" 0.020
DP9 plan-7 C 0.020
DP9 plan-7 "CG'" 0.020
DP9 plan-7 "H2'" 0.020
DP9 plan-8 "N'" 0.020
DP9 plan-8 "CD'" 0.020
DP9 plan-8 "CA'" 0.020
DP9 plan-8 "HN'" 0.020
DP9 plan-9 "C'" 0.020
DP9 plan-9 "CA'" 0.020
DP9 plan-9 "O'" 0.020
DP9 plan-9 "N1'" 0.020
DP9 plan-9 "H1'2" 0.020
DP9 plan-9 "H1'1" 0.020
DP9 plan-10 "N1'" 0.020
DP9 plan-10 "C'" 0.020
DP9 plan-10 "H1'1" 0.020
DP9 plan-10 "H1'2" 0.020
# ------------------------------------------------------
|
