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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
PRK PRK 'N~6~-propanoyl-L-lysine ' peptide 31 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRK
#
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
PRK N N NH2 0.000 0.000 0.000 0.000
PRK HN1 H H 0.000 0.888 -0.277 -0.402
PRK HN2 H H 0.000 -0.277 0.974 -0.031
PRK CA C CH1 0.000 -0.877 -1.001 0.621
PRK HA H H 0.000 -0.967 -0.792 1.697
PRK CB C CH2 0.000 -2.262 -0.939 -0.027
PRK HB2 H H 0.000 -2.886 -1.741 0.372
PRK HB3 H H 0.000 -2.163 -1.060 -1.108
PRK CG C CH2 0.000 -2.908 0.413 0.280
PRK HG2 H H 0.000 -2.282 1.214 -0.118
PRK HG3 H H 0.000 -3.006 0.533 1.361
PRK CD C CH2 0.000 -4.293 0.475 -0.369
PRK HD2 H H 0.000 -4.917 -0.328 0.029
PRK HD3 H H 0.000 -4.193 0.355 -1.450
PRK CE C CH2 0.000 -4.940 1.827 -0.062
PRK HE2 H H 0.000 -4.313 2.628 -0.460
PRK HE3 H H 0.000 -5.038 1.945 1.019
PRK NZ N NH1 0.000 -6.265 1.887 -0.684
PRK HNZ H H 0.000 -6.610 1.100 -1.216
PRK CAL C C 0.000 -7.025 2.991 -0.546
PRK OAD O O 0.000 -6.611 3.936 0.091
PRK CAF C CH2 0.000 -8.388 3.053 -1.185
PRK HAF H H 0.000 -9.013 2.250 -0.787
PRK HAFA H H 0.000 -8.289 2.933 -2.266
PRK CAA C CH3 0.000 -9.035 4.404 -0.878
PRK HAAB H H 0.000 -8.431 5.185 -1.265
PRK HAAA H H 0.000 -9.995 4.451 -1.327
PRK HAA H H 0.000 -9.133 4.523 0.171
PRK C C C 0.000 -0.291 -2.375 0.424
PRK O O OC -0.500 0.551 -2.572 -0.480
PRK OXT O OC -0.500 -0.650 -3.320 1.161
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
PRK N n/a CA START
PRK HN1 N . .
PRK HN2 N . .
PRK CA N C .
PRK HA CA . .
PRK CB CA CG .
PRK HB2 CB . .
PRK HB3 CB . .
PRK CG CB CD .
PRK HG2 CG . .
PRK HG3 CG . .
PRK CD CG CE .
PRK HD2 CD . .
PRK HD3 CD . .
PRK CE CD NZ .
PRK HE2 CE . .
PRK HE3 CE . .
PRK NZ CE CAL .
PRK HNZ NZ . .
PRK CAL NZ CAF .
PRK OAD CAL . .
PRK CAF CAL CAA .
PRK HAF CAF . .
PRK HAFA CAF . .
PRK CAA CAF HAA .
PRK HAAB CAA . .
PRK HAAA CAA . .
PRK HAA CAA . .
PRK C CA . END
PRK O C . .
PRK OXT C . .
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
PRK O C deloc 1.250 0.020
PRK C CA single 1.500 0.020
PRK OXT C deloc 1.250 0.020
PRK CA N single 1.450 0.020
PRK CB CA single 1.524 0.020
PRK CG CB single 1.524 0.020
PRK CE CD single 1.524 0.020
PRK CD CG single 1.524 0.020
PRK NZ CE single 1.450 0.020
PRK CAL NZ single 1.330 0.020
PRK CAA CAF single 1.513 0.020
PRK OAD CAL double 1.220 0.020
PRK CAF CAL single 1.510 0.020
PRK HA CA single 1.099 0.020
PRK HB2 CB single 1.092 0.020
PRK HB3 CB single 1.092 0.020
PRK HD2 CD single 1.092 0.020
PRK HD3 CD single 1.092 0.020
PRK HE2 CE single 1.092 0.020
PRK HE3 CE single 1.092 0.020
PRK HG2 CG single 1.092 0.020
PRK HG3 CG single 1.092 0.020
PRK HAA CAA single 1.059 0.020
PRK HAAA CAA single 1.059 0.020
PRK HAAB CAA single 1.059 0.020
PRK HAF CAF single 1.092 0.020
PRK HAFA CAF single 1.092 0.020
PRK HN1 N single 1.010 0.020
PRK HN2 N single 1.010 0.020
PRK HNZ 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
PRK HN1 N HN2 120.000 3.000
PRK HN1 N CA 120.000 3.000
PRK HN2 N CA 120.000 3.000
PRK N CA HA 109.470 3.000
PRK N CA CB 109.470 3.000
PRK N CA C 109.470 3.000
PRK HA CA CB 108.340 3.000
PRK HA CA C 108.810 3.000
PRK CB CA C 109.470 3.000
PRK CA CB HB2 109.470 3.000
PRK CA CB HB3 109.470 3.000
PRK CA CB CG 111.000 3.000
PRK HB2 CB HB3 107.900 3.000
PRK HB2 CB CG 109.470 3.000
PRK HB3 CB CG 109.470 3.000
PRK CB CG HG2 109.470 3.000
PRK CB CG HG3 109.470 3.000
PRK CB CG CD 111.000 3.000
PRK HG2 CG HG3 107.900 3.000
PRK HG2 CG CD 109.470 3.000
PRK HG3 CG CD 109.470 3.000
PRK CG CD HD2 109.470 3.000
PRK CG CD HD3 109.470 3.000
PRK CG CD CE 111.000 3.000
PRK HD2 CD HD3 107.900 3.000
PRK HD2 CD CE 109.470 3.000
PRK HD3 CD CE 109.470 3.000
PRK CD CE HE2 109.470 3.000
PRK CD CE HE3 109.470 3.000
PRK CD CE NZ 112.000 3.000
PRK HE2 CE HE3 107.900 3.000
PRK HE2 CE NZ 109.470 3.000
PRK HE3 CE NZ 109.470 3.000
PRK CE NZ HNZ 118.500 3.000
PRK CE NZ CAL 121.500 3.000
PRK HNZ NZ CAL 120.000 3.000
PRK NZ CAL OAD 123.000 3.000
PRK NZ CAL CAF 116.500 3.000
PRK OAD CAL CAF 120.500 3.000
PRK CAL CAF HAF 109.470 3.000
PRK CAL CAF HAFA 109.470 3.000
PRK CAL CAF CAA 109.500 3.000
PRK HAF CAF HAFA 107.900 3.000
PRK HAF CAF CAA 109.470 3.000
PRK HAFA CAF CAA 109.470 3.000
PRK CAF CAA HAAB 109.470 3.000
PRK CAF CAA HAAA 109.470 3.000
PRK CAF CAA HAA 109.470 3.000
PRK HAAB CAA HAAA 109.470 3.000
PRK HAAB CAA HAA 109.470 3.000
PRK HAAA CAA HAA 109.470 3.000
PRK CA C O 118.500 3.000
PRK CA C OXT 118.500 3.000
PRK O C OXT 123.000 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
PRK var_1 HN2 N CA C 175.000 20.000 1
PRK var_2 N CA CB CG -64.947 20.000 3
PRK var_3 CA CB CG CD 179.967 20.000 3
PRK var_4 CB CG CD CE 179.978 20.000 3
PRK var_5 CG CD CE NZ 179.975 20.000 3
PRK var_6 CD CE NZ CAL 179.964 20.000 3
PRK CONST_1 CE NZ CAL CAF 180.000 0.000 0
PRK var_7 NZ CAL CAF CAA -179.964 20.000 3
PRK var_8 CAL CAF CAA HAA -59.972 20.000 3
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
PRK 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
PRK plan-1 C 0.020
PRK plan-1 O 0.020
PRK plan-1 CA 0.020
PRK plan-1 OXT 0.020
PRK plan-2 N 0.020
PRK plan-2 CA 0.020
PRK plan-2 HN1 0.020
PRK plan-2 HN2 0.020
PRK plan-3 NZ 0.020
PRK plan-3 CE 0.020
PRK plan-3 CAL 0.020
PRK plan-3 HNZ 0.020
PRK plan-4 CAL 0.020
PRK plan-4 NZ 0.020
PRK plan-4 OAD 0.020
PRK plan-4 CAF 0.020
PRK plan-4 HNZ 0.020
# ------------------------------------------------------
|
