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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
DP2 DP2 'L-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDR' non-polymer 52 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DP2
#
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
DP2 "O'" O O 0.000 0.000 0.000 0.000
DP2 "C'" C C 0.000 -0.834 0.552 -0.686
DP2 "CA'" C CH1 0.000 -0.492 0.977 -2.091
DP2 "HA'" H H 0.000 -1.397 0.945 -2.714
DP2 "CB'" C CH2 0.000 0.064 2.402 -2.071
DP2 "HB'1" H H 0.000 0.963 2.433 -1.451
DP2 "HB'2" H H 0.000 -0.686 3.079 -1.657
DP2 "CG'" C CH2 0.000 0.411 2.834 -3.498
DP2 "HG'1" H H 0.000 -0.488 2.801 -4.116
DP2 "HG'2" H H 0.000 1.160 2.155 -3.911
DP2 "CD'" C CH2 0.000 0.968 4.258 -3.478
DP2 "HD'1" H H 0.000 1.866 4.289 -2.858
DP2 "HD'2" H H 0.000 0.218 4.936 -3.064
DP2 "CE'" C CH2 0.000 1.315 4.689 -4.905
DP2 "HE'1" H H 0.000 0.416 4.656 -5.524
DP2 "HE'2" H H 0.000 2.065 4.010 -5.317
DP2 "NZ'" N NH2 0.000 1.849 6.058 -4.886
DP2 "HZ'2" H H 0.000 1.936 6.561 -4.011
DP2 "HZ'1" H H 0.000 2.133 6.508 -5.748
DP2 "N'" N NH2 0.000 0.518 0.065 -2.646
DP2 "HN'2" H H 0.000 0.318 -0.472 -3.483
DP2 "HN'1" H H 0.000 1.420 -0.034 -2.197
DP2 N N NH1 0.000 -2.067 0.785 -0.193
DP2 HN H H 0.000 -2.761 1.244 -0.765
DP2 CA C CH1 0.000 -2.400 0.372 1.172
DP2 HA H H 0.000 -1.811 -0.517 1.439
DP2 C C C 0.000 -2.079 1.491 2.127
DP2 O O O 0.000 -1.751 1.241 3.268
DP2 N2 N NH2 0.000 -2.157 2.772 1.714
DP2 HN22 H H 0.000 -2.430 2.986 0.763
DP2 HN21 H H 0.000 -1.942 3.529 2.353
DP2 CB C CH2 0.000 -3.889 0.039 1.255
DP2 HB1 H H 0.000 -4.473 0.923 0.991
DP2 HB2 H H 0.000 -4.136 -0.268 2.274
DP2 CG C CH2 0.000 -4.214 -1.097 0.285
DP2 HG1 H H 0.000 -3.627 -1.979 0.550
DP2 HG2 H H 0.000 -3.965 -0.788 -0.732
DP2 CD C CH2 0.000 -5.705 -1.431 0.369
DP2 HD1 H H 0.000 -6.290 -0.547 0.105
DP2 HD2 H H 0.000 -5.951 -1.738 1.387
DP2 NE N NH1 0.000 -6.016 -2.519 -0.559
DP2 HNE H H 0.000 -5.284 -2.923 -1.126
DP2 CZ C C 0.000 -7.303 -2.991 -0.659
DP2 NH2 N N 0.000 -8.247 -2.470 0.071
DP2 HH2 H H 0.000 -9.151 -2.791 0.011
DP2 NH1 N NH1 0.000 -7.594 -4.013 -1.531
DP2 HH1 H H 0.000 -6.863 -4.417 -2.098
DP2 N1 N NT 0.000 -8.873 -4.483 -1.630
DP2 O3 O OH1 0.000 -8.809 -5.929 -1.419
DP2 HO3 H H 0.000 -9.699 -6.304 -1.480
DP2 O2 O OH1 0.000 -9.289 -4.280 -3.018
DP2 HO2 H H 0.000 -10.194 -4.600 -3.134
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
DP2 "O'" n/a "C'" START
DP2 "C'" "O'" N .
DP2 "CA'" "C'" "N'" .
DP2 "HA'" "CA'" . .
DP2 "CB'" "CA'" "CG'" .
DP2 "HB'1" "CB'" . .
DP2 "HB'2" "CB'" . .
DP2 "CG'" "CB'" "CD'" .
DP2 "HG'1" "CG'" . .
DP2 "HG'2" "CG'" . .
DP2 "CD'" "CG'" "CE'" .
DP2 "HD'1" "CD'" . .
DP2 "HD'2" "CD'" . .
DP2 "CE'" "CD'" "NZ'" .
DP2 "HE'1" "CE'" . .
DP2 "HE'2" "CE'" . .
DP2 "NZ'" "CE'" "HZ'1" .
DP2 "HZ'2" "NZ'" . .
DP2 "HZ'1" "NZ'" . .
DP2 "N'" "CA'" "HN'1" .
DP2 "HN'2" "N'" . .
DP2 "HN'1" "N'" . .
DP2 N "C'" CA .
DP2 HN N . .
DP2 CA N CB .
DP2 HA CA . .
DP2 C CA N2 .
DP2 O C . .
DP2 N2 C HN21 .
DP2 HN22 N2 . .
DP2 HN21 N2 . .
DP2 CB CA CG .
DP2 HB1 CB . .
DP2 HB2 CB . .
DP2 CG CB CD .
DP2 HG1 CG . .
DP2 HG2 CG . .
DP2 CD CG NE .
DP2 HD1 CD . .
DP2 HD2 CD . .
DP2 NE CD CZ .
DP2 HNE NE . .
DP2 CZ NE NH1 .
DP2 NH2 CZ HH2 .
DP2 HH2 NH2 . .
DP2 NH1 CZ N1 .
DP2 HH1 NH1 . .
DP2 N1 NH1 O2 .
DP2 O3 N1 HO3 .
DP2 HO3 O3 . .
DP2 O2 N1 HO2 .
DP2 HO2 O2 . 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
DP2 O2 N1 single 1.460 0.020
DP2 O3 N1 single 1.460 0.020
DP2 N1 NH1 single 1.410 0.020
DP2 HO2 O2 single 0.967 0.020
DP2 HO3 O3 single 0.967 0.020
DP2 CA N single 1.450 0.020
DP2 N "C'" single 1.330 0.020
DP2 HN N single 1.010 0.020
DP2 C CA single 1.500 0.020
DP2 CB CA single 1.524 0.020
DP2 HA CA single 1.099 0.020
DP2 N2 C single 1.332 0.020
DP2 O C double 1.220 0.020
DP2 HN21 N2 single 1.010 0.020
DP2 HN22 N2 single 1.010 0.020
DP2 CG CB single 1.524 0.020
DP2 HB1 CB single 1.092 0.020
DP2 HB2 CB single 1.092 0.020
DP2 CD CG single 1.524 0.020
DP2 HG1 CG single 1.092 0.020
DP2 HG2 CG single 1.092 0.020
DP2 NE CD single 1.450 0.020
DP2 HD1 CD single 1.092 0.020
DP2 HD2 CD single 1.092 0.020
DP2 CZ NE single 1.330 0.020
DP2 HNE NE single 1.010 0.020
DP2 NH1 CZ single 1.330 0.020
DP2 NH2 CZ double 1.260 0.020
DP2 HH1 NH1 single 1.010 0.020
DP2 HH2 NH2 single 0.954 0.020
DP2 "N'" "CA'" single 1.450 0.020
DP2 "HN'1" "N'" single 1.010 0.020
DP2 "HN'2" "N'" single 1.010 0.020
DP2 "CA'" "C'" single 1.500 0.020
DP2 "CB'" "CA'" single 1.524 0.020
DP2 "HA'" "CA'" single 1.099 0.020
DP2 "C'" "O'" double 1.220 0.020
DP2 "CG'" "CB'" single 1.524 0.020
DP2 "HB'1" "CB'" single 1.092 0.020
DP2 "HB'2" "CB'" single 1.092 0.020
DP2 "CD'" "CG'" single 1.524 0.020
DP2 "HG'1" "CG'" single 1.092 0.020
DP2 "HG'2" "CG'" single 1.092 0.020
DP2 "CE'" "CD'" single 1.524 0.020
DP2 "HD'1" "CD'" single 1.092 0.020
DP2 "HD'2" "CD'" single 1.092 0.020
DP2 "NZ'" "CE'" single 1.450 0.020
DP2 "HE'1" "CE'" single 1.092 0.020
DP2 "HE'2" "CE'" single 1.092 0.020
DP2 "HZ'1" "NZ'" single 1.010 0.020
DP2 "HZ'2" "NZ'" 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
DP2 "O'" "C'" "CA'" 120.500 3.000
DP2 "O'" "C'" N 123.000 3.000
DP2 "CA'" "C'" N 116.500 3.000
DP2 "C'" "CA'" "HA'" 108.810 3.000
DP2 "C'" "CA'" "CB'" 109.470 3.000
DP2 "C'" "CA'" "N'" 109.470 3.000
DP2 "HA'" "CA'" "CB'" 108.340 3.000
DP2 "HA'" "CA'" "N'" 109.470 3.000
DP2 "CB'" "CA'" "N'" 109.470 3.000
DP2 "CA'" "CB'" "HB'1" 109.470 3.000
DP2 "CA'" "CB'" "HB'2" 109.470 3.000
DP2 "CA'" "CB'" "CG'" 111.000 3.000
DP2 "HB'1" "CB'" "HB'2" 107.900 3.000
DP2 "HB'1" "CB'" "CG'" 109.470 3.000
DP2 "HB'2" "CB'" "CG'" 109.470 3.000
DP2 "CB'" "CG'" "HG'1" 109.470 3.000
DP2 "CB'" "CG'" "HG'2" 109.470 3.000
DP2 "CB'" "CG'" "CD'" 111.000 3.000
DP2 "HG'1" "CG'" "HG'2" 107.900 3.000
DP2 "HG'1" "CG'" "CD'" 109.470 3.000
DP2 "HG'2" "CG'" "CD'" 109.470 3.000
DP2 "CG'" "CD'" "HD'1" 109.470 3.000
DP2 "CG'" "CD'" "HD'2" 109.470 3.000
DP2 "CG'" "CD'" "CE'" 111.000 3.000
DP2 "HD'1" "CD'" "HD'2" 107.900 3.000
DP2 "HD'1" "CD'" "CE'" 109.470 3.000
DP2 "HD'2" "CD'" "CE'" 109.470 3.000
DP2 "CD'" "CE'" "HE'1" 109.470 3.000
DP2 "CD'" "CE'" "HE'2" 109.470 3.000
DP2 "CD'" "CE'" "NZ'" 109.470 3.000
DP2 "HE'1" "CE'" "HE'2" 107.900 3.000
DP2 "HE'1" "CE'" "NZ'" 109.470 3.000
DP2 "HE'2" "CE'" "NZ'" 109.470 3.000
DP2 "CE'" "NZ'" "HZ'2" 120.000 3.000
DP2 "CE'" "NZ'" "HZ'1" 120.000 3.000
DP2 "HZ'2" "NZ'" "HZ'1" 120.000 3.000
DP2 "CA'" "N'" "HN'2" 120.000 3.000
DP2 "CA'" "N'" "HN'1" 120.000 3.000
DP2 "HN'2" "N'" "HN'1" 120.000 3.000
DP2 "C'" N HN 120.000 3.000
DP2 "C'" N CA 121.500 3.000
DP2 HN N CA 118.500 3.000
DP2 N CA HA 108.550 3.000
DP2 N CA C 111.600 3.000
DP2 N CA CB 110.000 3.000
DP2 HA CA C 108.810 3.000
DP2 HA CA CB 108.340 3.000
DP2 C CA CB 109.470 3.000
DP2 CA C O 120.500 3.000
DP2 CA C N2 120.000 3.000
DP2 O C N2 123.000 3.000
DP2 C N2 HN22 120.000 3.000
DP2 C N2 HN21 120.000 3.000
DP2 HN22 N2 HN21 120.000 3.000
DP2 CA CB HB1 109.470 3.000
DP2 CA CB HB2 109.470 3.000
DP2 CA CB CG 111.000 3.000
DP2 HB1 CB HB2 107.900 3.000
DP2 HB1 CB CG 109.470 3.000
DP2 HB2 CB CG 109.470 3.000
DP2 CB CG HG1 109.470 3.000
DP2 CB CG HG2 109.470 3.000
DP2 CB CG CD 111.000 3.000
DP2 HG1 CG HG2 107.900 3.000
DP2 HG1 CG CD 109.470 3.000
DP2 HG2 CG CD 109.470 3.000
DP2 CG CD HD1 109.470 3.000
DP2 CG CD HD2 109.470 3.000
DP2 CG CD NE 112.000 3.000
DP2 HD1 CD HD2 107.900 3.000
DP2 HD1 CD NE 109.470 3.000
DP2 HD2 CD NE 109.470 3.000
DP2 CD NE HNE 118.500 3.000
DP2 CD NE CZ 121.500 3.000
DP2 HNE NE CZ 120.000 3.000
DP2 NE CZ NH2 120.000 3.000
DP2 NE CZ NH1 120.000 3.000
DP2 NH2 CZ NH1 120.000 3.000
DP2 CZ NH2 HH2 120.000 3.000
DP2 CZ NH1 HH1 120.000 3.000
DP2 CZ NH1 N1 120.000 3.000
DP2 HH1 NH1 N1 120.000 3.000
DP2 NH1 N1 O3 109.500 3.000
DP2 NH1 N1 O2 109.500 3.000
DP2 O3 N1 O2 109.500 3.000
DP2 N1 O3 HO3 109.470 3.000
DP2 N1 O2 HO2 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
DP2 var_1 "O'" "C'" "CA'" "N'" 29.975 20.000 3
DP2 var_2 "C'" "CA'" "CB'" "CG'" -179.986 20.000 3
DP2 var_3 "CA'" "CB'" "CG'" "CD'" -179.965 20.000 3
DP2 var_4 "CB'" "CG'" "CD'" "CE'" 179.965 20.000 3
DP2 var_5 "CG'" "CD'" "CE'" "NZ'" 179.945 20.000 3
DP2 var_6 "CD'" "CE'" "NZ'" "HZ'1" -179.962 20.000 1
DP2 var_7 "C'" "CA'" "N'" "HN'1" -59.979 20.000 1
DP2 CONST_1 "O'" "C'" N CA 0.000 0.000 0
DP2 var_8 "C'" N CA CB -149.957 20.000 3
DP2 var_9 N CA C N2 30.057 20.000 3
DP2 CONST_2 CA C N2 HN21 180.000 0.000 0
DP2 var_10 N CA CB CG 59.961 20.000 3
DP2 var_11 CA CB CG CD 179.971 20.000 3
DP2 var_12 CB CG CD NE -179.969 20.000 3
DP2 var_13 CG CD NE CZ -179.949 20.000 3
DP2 CONST_3 CD NE CZ NH1 180.000 0.000 0
DP2 CONST_4 NE CZ NH2 HH2 180.000 0.000 0
DP2 CONST_5 NE CZ NH1 N1 180.000 0.000 0
DP2 var_14 CZ NH1 N1 O2 120.009 20.000 1
DP2 var_15 NH1 N1 O3 HO3 179.947 20.000 1
DP2 var_16 NH1 N1 O2 HO2 -179.973 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
DP2 chir_01 N1 O2 O3 NH1 negativ
DP2 chir_02 CA N C CB negativ
DP2 chir_03 "CA'" "N'" "C'" "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
DP2 plan-1 N 0.020
DP2 plan-1 CA 0.020
DP2 plan-1 "C'" 0.020
DP2 plan-1 HN 0.020
DP2 plan-2 C 0.020
DP2 plan-2 CA 0.020
DP2 plan-2 N2 0.020
DP2 plan-2 O 0.020
DP2 plan-2 HN22 0.020
DP2 plan-2 HN21 0.020
DP2 plan-3 N2 0.020
DP2 plan-3 C 0.020
DP2 plan-3 HN21 0.020
DP2 plan-3 HN22 0.020
DP2 plan-4 NE 0.020
DP2 plan-4 CD 0.020
DP2 plan-4 CZ 0.020
DP2 plan-4 HNE 0.020
DP2 plan-5 CZ 0.020
DP2 plan-5 NE 0.020
DP2 plan-5 NH1 0.020
DP2 plan-5 NH2 0.020
DP2 plan-5 HH2 0.020
DP2 plan-5 HNE 0.020
DP2 plan-5 HH1 0.020
DP2 plan-6 NH1 0.020
DP2 plan-6 N1 0.020
DP2 plan-6 CZ 0.020
DP2 plan-6 HH1 0.020
DP2 plan-7 "N'" 0.020
DP2 plan-7 "CA'" 0.020
DP2 plan-7 "HN'1" 0.020
DP2 plan-7 "HN'2" 0.020
DP2 plan-8 "C'" 0.020
DP2 plan-8 N 0.020
DP2 plan-8 "CA'" 0.020
DP2 plan-8 "O'" 0.020
DP2 plan-8 HN 0.020
DP2 plan-9 "NZ'" 0.020
DP2 plan-9 "CE'" 0.020
DP2 plan-9 "HZ'1" 0.020
DP2 plan-9 "HZ'2" 0.020
# ------------------------------------------------------
|
