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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
DP3 DP3 'N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMI' non-polymer 38 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DP3
#
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
DP3 O3 O O -1.000 0.000 0.000 0.000
DP3 NO N N 1.000 -0.343 -1.150 -0.205
DP3 O2 O O 0.000 0.477 -1.975 -0.566
DP3 NH1 N NH1 0.000 -1.682 -1.524 -0.026
DP3 HH1 H H 0.000 -1.908 -2.456 0.289
DP3 CZ C C 0.000 -2.687 -0.621 -0.280
DP3 NH2 N N 0.000 -2.405 0.540 -0.799
DP3 HH2 H H 0.000 -1.497 0.777 -1.010
DP3 NE N NH1 0.000 -3.990 -0.944 0.014
DP3 HNE H H 0.000 -4.209 -1.845 0.417
DP3 CD C CH2 0.000 -5.063 0.017 -0.257
DP3 HD1 H H 0.000 -5.082 0.249 -1.324
DP3 HD2 H H 0.000 -4.883 0.933 0.310
DP3 CG C CH2 0.000 -6.406 -0.586 0.159
DP3 HG1 H H 0.000 -6.385 -0.819 1.226
DP3 HG2 H H 0.000 -6.585 -1.502 -0.409
DP3 CB C CH2 0.000 -7.525 0.418 -0.124
DP3 HB1 H H 0.000 -7.544 0.650 -1.191
DP3 HB2 H H 0.000 -7.344 1.333 0.444
DP3 CA C CH1 0.000 -8.868 -0.185 0.292
DP3 HA H H 0.000 -8.818 -0.501 1.344
DP3 N N NH2 0.000 -9.166 -1.347 -0.555
DP3 HN2 H H 0.000 -8.478 -1.688 -1.216
DP3 HN1 H H 0.000 -10.061 -1.816 -0.484
DP3 C C CH2 0.000 -9.971 0.862 0.126
DP3 H1 H H 0.000 -9.961 1.241 -0.898
DP3 H2 H H 0.000 -9.796 1.687 0.820
DP3 "N1'" N NH1 0.000 -11.275 0.250 0.410
DP3 "H1'" H H 0.000 -11.446 -0.710 0.675
DP3 "C1'" C CH2 0.000 -12.284 1.303 0.234
DP3 "H1'1" H H 0.000 -12.243 1.676 -0.792
DP3 "H1'2" H H 0.000 -12.078 2.122 0.926
DP3 "C2'" C CH2 0.000 -13.675 0.731 0.516
DP3 H11 H H 0.000 -13.712 0.357 1.541
DP3 H12 H H 0.000 -13.878 -0.089 -0.176
DP3 "N2'" N NH2 0.000 -14.683 1.784 0.339
DP3 "H2'2" H H 0.000 -15.215 2.121 1.133
DP3 "H2'1" H H 0.000 -14.854 2.180 -0.577
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
DP3 O3 n/a NO START
DP3 NO O3 NH1 .
DP3 O2 NO . .
DP3 NH1 NO CZ .
DP3 HH1 NH1 . .
DP3 CZ NH1 NE .
DP3 NH2 CZ HH2 .
DP3 HH2 NH2 . .
DP3 NE CZ CD .
DP3 HNE NE . .
DP3 CD NE CG .
DP3 HD1 CD . .
DP3 HD2 CD . .
DP3 CG CD CB .
DP3 HG1 CG . .
DP3 HG2 CG . .
DP3 CB CG CA .
DP3 HB1 CB . .
DP3 HB2 CB . .
DP3 CA CB C .
DP3 HA CA . .
DP3 N CA HN1 .
DP3 HN2 N . .
DP3 HN1 N . .
DP3 C CA "N1'" .
DP3 H1 C . .
DP3 H2 C . .
DP3 "N1'" C "C1'" .
DP3 "H1'" "N1'" . .
DP3 "C1'" "N1'" "C2'" .
DP3 "H1'1" "C1'" . .
DP3 "H1'2" "C1'" . .
DP3 "C2'" "C1'" "N2'" .
DP3 H11 "C2'" . .
DP3 H12 "C2'" . .
DP3 "N2'" "C2'" "H2'1" .
DP3 "H2'2" "N2'" . .
DP3 "H2'1" "N2'" . 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
DP3 "N2'" "C2'" single 1.450 0.020
DP3 "H2'1" "N2'" single 1.010 0.020
DP3 "H2'2" "N2'" single 1.010 0.020
DP3 "C2'" "C1'" single 1.524 0.020
DP3 H11 "C2'" single 1.092 0.020
DP3 H12 "C2'" single 1.092 0.020
DP3 "C1'" "N1'" single 1.450 0.020
DP3 "H1'1" "C1'" single 1.092 0.020
DP3 "H1'2" "C1'" single 1.092 0.020
DP3 "N1'" C single 1.450 0.020
DP3 "H1'" "N1'" single 1.010 0.020
DP3 C CA single 1.524 0.020
DP3 H1 C single 1.092 0.020
DP3 H2 C single 1.092 0.020
DP3 N CA single 1.450 0.020
DP3 CA CB single 1.524 0.020
DP3 HA CA single 1.099 0.020
DP3 HN1 N single 1.010 0.020
DP3 HN2 N single 1.010 0.020
DP3 CB CG single 1.524 0.020
DP3 HB1 CB single 1.092 0.020
DP3 HB2 CB single 1.092 0.020
DP3 CG CD single 1.524 0.020
DP3 HG1 CG single 1.092 0.020
DP3 HG2 CG single 1.092 0.020
DP3 CD NE single 1.450 0.020
DP3 HD1 CD single 1.092 0.020
DP3 HD2 CD single 1.092 0.020
DP3 NE CZ single 1.330 0.020
DP3 HNE NE single 1.010 0.020
DP3 NH2 CZ double 1.260 0.020
DP3 CZ NH1 single 1.330 0.020
DP3 HH2 NH2 single 0.954 0.020
DP3 NH1 NO single 1.320 0.020
DP3 HH1 NH1 single 1.010 0.020
DP3 O2 NO double 1.220 0.020
DP3 NO O3 single 1.400 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
DP3 O3 NO O2 120.000 3.000
DP3 O3 NO NH1 120.000 3.000
DP3 O2 NO NH1 120.000 3.000
DP3 NO NH1 HH1 120.000 3.000
DP3 NO NH1 CZ 120.000 3.000
DP3 HH1 NH1 CZ 120.000 3.000
DP3 NH1 CZ NH2 120.000 3.000
DP3 NH1 CZ NE 120.000 3.000
DP3 NH2 CZ NE 120.000 3.000
DP3 CZ NH2 HH2 120.000 3.000
DP3 CZ NE HNE 120.000 3.000
DP3 CZ NE CD 121.500 3.000
DP3 HNE NE CD 118.500 3.000
DP3 NE CD HD1 109.470 3.000
DP3 NE CD HD2 109.470 3.000
DP3 NE CD CG 112.000 3.000
DP3 HD1 CD HD2 107.900 3.000
DP3 HD1 CD CG 109.470 3.000
DP3 HD2 CD CG 109.470 3.000
DP3 CD CG HG1 109.470 3.000
DP3 CD CG HG2 109.470 3.000
DP3 CD CG CB 111.000 3.000
DP3 HG1 CG HG2 107.900 3.000
DP3 HG1 CG CB 109.470 3.000
DP3 HG2 CG CB 109.470 3.000
DP3 CG CB HB1 109.470 3.000
DP3 CG CB HB2 109.470 3.000
DP3 CG CB CA 111.000 3.000
DP3 HB1 CB HB2 107.900 3.000
DP3 HB1 CB CA 109.470 3.000
DP3 HB2 CB CA 109.470 3.000
DP3 CB CA HA 108.340 3.000
DP3 CB CA N 109.470 3.000
DP3 CB CA C 109.470 3.000
DP3 HA CA N 109.470 3.000
DP3 HA CA C 108.340 3.000
DP3 N CA C 109.470 3.000
DP3 CA N HN2 120.000 3.000
DP3 CA N HN1 120.000 3.000
DP3 HN2 N HN1 120.000 3.000
DP3 CA C H1 109.470 3.000
DP3 CA C H2 109.470 3.000
DP3 CA C "N1'" 110.000 3.000
DP3 H1 C H2 107.900 3.000
DP3 H1 C "N1'" 109.470 3.000
DP3 H2 C "N1'" 109.470 3.000
DP3 C "N1'" "H1'" 118.500 3.000
DP3 C "N1'" "C1'" 120.000 3.000
DP3 "H1'" "N1'" "C1'" 118.500 3.000
DP3 "N1'" "C1'" "H1'1" 109.470 3.000
DP3 "N1'" "C1'" "H1'2" 109.470 3.000
DP3 "N1'" "C1'" "C2'" 112.000 3.000
DP3 "H1'1" "C1'" "H1'2" 107.900 3.000
DP3 "H1'1" "C1'" "C2'" 109.470 3.000
DP3 "H1'2" "C1'" "C2'" 109.470 3.000
DP3 "C1'" "C2'" H11 109.470 3.000
DP3 "C1'" "C2'" H12 109.470 3.000
DP3 "C1'" "C2'" "N2'" 109.470 3.000
DP3 H11 "C2'" H12 107.900 3.000
DP3 H11 "C2'" "N2'" 109.470 3.000
DP3 H12 "C2'" "N2'" 109.470 3.000
DP3 "C2'" "N2'" "H2'2" 120.000 3.000
DP3 "C2'" "N2'" "H2'1" 120.000 3.000
DP3 "H2'2" "N2'" "H2'1" 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
DP3 var_1 O3 NO NH1 CZ 32.515 20.000 1
DP3 CONST_1 NO NH1 CZ NE 180.000 0.000 0
DP3 CONST_2 NH1 CZ NH2 HH2 0.000 0.000 0
DP3 CONST_3 NH1 CZ NE CD 180.000 0.000 0
DP3 var_2 CZ NE CD CG -180.000 20.000 3
DP3 var_3 NE CD CG CB 179.980 20.000 3
DP3 var_4 CD CG CB CA -179.984 20.000 3
DP3 var_5 CG CB CA C 175.016 20.000 3
DP3 var_6 CB CA N HN1 -173.785 20.000 1
DP3 var_7 CB CA C "N1'" 174.980 20.000 3
DP3 var_8 CA C "N1'" "C1'" 179.993 20.000 3
DP3 var_9 C "N1'" "C1'" "C2'" -179.979 20.000 3
DP3 var_10 "N1'" "C1'" "C2'" "N2'" 180.000 20.000 3
DP3 var_11 "C1'" "C2'" "N2'" "H2'1" 66.151 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
DP3 chir_01 CA C N CB 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
DP3 plan-1 "N2'" 0.020
DP3 plan-1 "C2'" 0.020
DP3 plan-1 "H2'1" 0.020
DP3 plan-1 "H2'2" 0.020
DP3 plan-2 "N1'" 0.020
DP3 plan-2 "C1'" 0.020
DP3 plan-2 C 0.020
DP3 plan-2 "H1'" 0.020
DP3 plan-3 N 0.020
DP3 plan-3 CA 0.020
DP3 plan-3 HN1 0.020
DP3 plan-3 HN2 0.020
DP3 plan-4 NE 0.020
DP3 plan-4 CD 0.020
DP3 plan-4 CZ 0.020
DP3 plan-4 HNE 0.020
DP3 plan-5 CZ 0.020
DP3 plan-5 NE 0.020
DP3 plan-5 NH2 0.020
DP3 plan-5 NH1 0.020
DP3 plan-5 HH2 0.020
DP3 plan-5 HNE 0.020
DP3 plan-5 HH1 0.020
DP3 plan-6 NH1 0.020
DP3 plan-6 CZ 0.020
DP3 plan-6 NO 0.020
DP3 plan-6 HH1 0.020
DP3 plan-7 NO 0.020
DP3 plan-7 NH1 0.020
DP3 plan-7 O2 0.020
DP3 plan-7 O3 0.020
DP3 plan-7 HH1 0.020
# ------------------------------------------------------
|
