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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
PM3 PM3 '2-AMINO-3-(4-PHOSPHONOMETHYL-PHENYL)' peptide 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PM3
#
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
PM3 N N NH2 0.000 0.000 0.000 0.000
PM3 HN1 H H 0.000 0.946 0.340 -0.129
PM3 HN2 H H 0.000 -0.688 0.601 0.438
PM3 CA C CH1 0.000 -0.370 -1.351 -0.443
PM3 HA H H 0.000 -0.633 -1.964 0.431
PM3 CB C CH2 0.000 -1.571 -1.268 -1.387
PM3 HB2 H H 0.000 -1.788 -2.261 -1.786
PM3 HB3 H H 0.000 -1.339 -0.589 -2.210
PM3 CG C CR6 0.000 -2.769 -0.754 -0.632
PM3 CD2 C CR16 0.000 -3.017 0.604 -0.571
PM3 HD2 H H 0.000 -2.350 1.299 -1.066
PM3 CE2 C CR16 0.000 -4.116 1.076 0.122
PM3 HE2 H H 0.000 -4.310 2.141 0.169
PM3 CZ C CR6 0.000 -4.968 0.189 0.753
PM3 CE1 C CR16 0.000 -4.721 -1.170 0.690
PM3 HE1 H H 0.000 -5.387 -1.865 1.187
PM3 CD1 C CR16 0.000 -3.624 -1.641 -0.006
PM3 HD1 H H 0.000 -3.434 -2.706 -0.061
PM3 CH4 C CH2 0.000 -6.167 0.703 1.508
PM3 HH42 H H 0.000 -5.946 1.695 1.908
PM3 HH43 H H 0.000 -6.396 0.023 2.331
PM3 P P P 0.000 -7.597 0.803 0.383
PM3 O2 O O 0.000 -7.821 -0.516 -0.250
PM3 O3 O OH1 0.000 -7.308 1.904 -0.756
PM3 HO3 H H 0.000 -7.140 2.823 -0.509
PM3 O1 O OH1 0.000 -8.907 1.227 1.217
PM3 HO1 H H 0.000 -9.757 1.324 0.766
PM3 C C C 0.000 0.795 -1.980 -1.165
PM3 OXT O OC -0.500 0.852 -3.223 -1.296
PM3 O O OC -0.500 1.704 -1.259 -1.631
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
PM3 N n/a CA START
PM3 HN1 N . .
PM3 HN2 N . .
PM3 CA N C .
PM3 HA CA . .
PM3 CB CA CG .
PM3 HB2 CB . .
PM3 HB3 CB . .
PM3 CG CB CD2 .
PM3 CD2 CG CE2 .
PM3 HD2 CD2 . .
PM3 CE2 CD2 CZ .
PM3 HE2 CE2 . .
PM3 CZ CE2 CH4 .
PM3 CE1 CZ CD1 .
PM3 HE1 CE1 . .
PM3 CD1 CE1 HD1 .
PM3 HD1 CD1 . .
PM3 CH4 CZ P .
PM3 HH42 CH4 . .
PM3 HH43 CH4 . .
PM3 P CH4 O1 .
PM3 O2 P . .
PM3 O3 P HO3 .
PM3 HO3 O3 . .
PM3 O1 P HO1 .
PM3 HO1 O1 . .
PM3 C CA . END
PM3 OXT C . .
PM3 O C . .
PM3 CG CD1 . 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
PM3 CA N single 1.450 0.020
PM3 CB CA single 1.524 0.020
PM3 C CA single 1.500 0.020
PM3 HA CA single 1.099 0.020
PM3 CG CB single 1.511 0.020
PM3 HB2 CB single 1.092 0.020
PM3 HB3 CB single 1.092 0.020
PM3 CG CD1 single 1.390 0.020
PM3 CD2 CG double 1.390 0.020
PM3 CD1 CE1 double 1.390 0.020
PM3 HD1 CD1 single 1.083 0.020
PM3 CE1 CZ single 1.390 0.020
PM3 HE1 CE1 single 1.083 0.020
PM3 CE2 CD2 single 1.390 0.020
PM3 HD2 CD2 single 1.083 0.020
PM3 CZ CE2 double 1.390 0.020
PM3 HE2 CE2 single 1.083 0.020
PM3 CH4 CZ single 1.511 0.020
PM3 P CH4 single 1.812 0.020
PM3 HH42 CH4 single 1.092 0.020
PM3 HH43 CH4 single 1.092 0.020
PM3 O1 P single 1.610 0.020
PM3 O2 P double 1.480 0.020
PM3 O3 P single 1.610 0.020
PM3 HO1 O1 single 0.967 0.020
PM3 HO3 O3 single 0.967 0.020
PM3 OXT C deloc 1.250 0.020
PM3 O C deloc 1.250 0.020
PM3 HN1 N single 1.010 0.020
PM3 HN2 N 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
PM3 HN1 N HN2 120.000 3.000
PM3 HN1 N CA 120.000 3.000
PM3 HN2 N CA 120.000 3.000
PM3 N CA HA 109.470 3.000
PM3 N CA CB 109.470 3.000
PM3 N CA C 109.470 3.000
PM3 HA CA CB 108.340 3.000
PM3 HA CA C 108.810 3.000
PM3 CB CA C 109.470 3.000
PM3 CA CB HB2 109.470 3.000
PM3 CA CB HB3 109.470 3.000
PM3 CA CB CG 109.470 3.000
PM3 HB2 CB HB3 107.900 3.000
PM3 HB2 CB CG 109.470 3.000
PM3 HB3 CB CG 109.470 3.000
PM3 CB CG CD2 120.000 3.000
PM3 CB CG CD1 120.000 3.000
PM3 CD2 CG CD1 120.000 3.000
PM3 CG CD2 HD2 120.000 3.000
PM3 CG CD2 CE2 120.000 3.000
PM3 HD2 CD2 CE2 120.000 3.000
PM3 CD2 CE2 HE2 120.000 3.000
PM3 CD2 CE2 CZ 120.000 3.000
PM3 HE2 CE2 CZ 120.000 3.000
PM3 CE2 CZ CE1 120.000 3.000
PM3 CE2 CZ CH4 120.000 3.000
PM3 CE1 CZ CH4 120.000 3.000
PM3 CZ CE1 HE1 120.000 3.000
PM3 CZ CE1 CD1 120.000 3.000
PM3 HE1 CE1 CD1 120.000 3.000
PM3 CE1 CD1 HD1 120.000 3.000
PM3 CE1 CD1 CG 120.000 3.000
PM3 HD1 CD1 CG 120.000 3.000
PM3 CZ CH4 HH42 109.470 3.000
PM3 CZ CH4 HH43 109.470 3.000
PM3 CZ CH4 P 109.500 3.000
PM3 HH42 CH4 HH43 107.900 3.000
PM3 HH42 CH4 P 109.500 3.000
PM3 HH43 CH4 P 109.500 3.000
PM3 CH4 P O2 109.500 3.000
PM3 CH4 P O3 109.500 3.000
PM3 CH4 P O1 109.500 3.000
PM3 O2 P O3 109.500 3.000
PM3 O2 P O1 109.500 3.000
PM3 O3 P O1 109.500 3.000
PM3 P O3 HO3 120.000 3.000
PM3 P O1 HO1 120.000 3.000
PM3 CA C OXT 118.500 3.000
PM3 CA C O 118.500 3.000
PM3 OXT C O 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
PM3 var_1 HN2 N CA C 175.000 20.000 1
PM3 var_2 N CA CB CG -65.001 20.000 3
PM3 var_3 CA CB CG CD2 90.024 20.000 2
PM3 CONST_1 CB CG CD1 CE1 180.000 0.000 0
PM3 CONST_2 CB CG CD2 CE2 180.000 0.000 0
PM3 CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PM3 CONST_4 CD2 CE2 CZ CH4 180.000 0.000 0
PM3 CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PM3 CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
PM3 var_4 CE2 CZ CH4 P 89.936 20.000 2
PM3 var_5 CZ CH4 P O1 175.012 20.000 1
PM3 var_6 CH4 P O3 HO3 -59.997 20.000 1
PM3 var_7 CH4 P O1 HO1 -179.955 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
PM3 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
PM3 plan-1 N 0.020
PM3 plan-1 CA 0.020
PM3 plan-1 HN1 0.020
PM3 plan-1 HN2 0.020
PM3 plan-2 CG 0.020
PM3 plan-2 CB 0.020
PM3 plan-2 CD1 0.020
PM3 plan-2 CD2 0.020
PM3 plan-2 CE1 0.020
PM3 plan-2 CE2 0.020
PM3 plan-2 CZ 0.020
PM3 plan-2 HD1 0.020
PM3 plan-2 HE1 0.020
PM3 plan-2 HD2 0.020
PM3 plan-2 HE2 0.020
PM3 plan-2 CH4 0.020
PM3 plan-3 C 0.020
PM3 plan-3 CA 0.020
PM3 plan-3 OXT 0.020
PM3 plan-3 O 0.020
# ------------------------------------------------------
|
