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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
NDF NDF 'N-(CARBOXYCARBONYL)-D-PHENYLALANINE ' non-polymer 26 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NDF
#
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
NDF O2 O OC -0.500 0.000 0.000 0.000
NDF C1 C C 0.000 -0.582 -1.023 0.423
NDF O1 O OC -0.500 -0.062 -2.149 0.261
NDF C2 C C 0.000 -1.898 -0.900 1.120
NDF "O2'" O O 0.000 -2.462 -1.893 1.529
NDF N N NH1 0.000 -2.458 0.313 1.294
NDF H H H 0.000 -1.988 1.139 0.953
NDF CA C CH1 0.000 -3.747 0.434 1.977
NDF HA H H 0.000 -4.341 -0.474 1.801
NDF C C C 0.000 -3.518 0.605 3.457
NDF OXT O OC -0.500 -2.480 1.170 3.867
NDF O O OC -0.500 -4.366 0.183 4.274
NDF CB C CH2 0.000 -4.501 1.647 1.433
NDF HB3 H H 0.000 -3.912 2.550 1.609
NDF HB2 H H 0.000 -5.463 1.736 1.944
NDF CG C CR6 0.000 -4.730 1.475 -0.046
NDF CD1 C CR16 0.000 -5.877 0.851 -0.500
NDF HD1 H H 0.000 -6.611 0.486 0.208
NDF CD2 C CR16 0.000 -3.797 1.947 -0.949
NDF HD2 H H 0.000 -2.903 2.444 -0.594
NDF CE2 C CR16 0.000 -4.005 1.785 -2.306
NDF HE2 H H 0.000 -3.270 2.148 -3.014
NDF CZ C CR16 0.000 -5.151 1.161 -2.759
NDF HZ H H 0.000 -5.316 1.038 -3.823
NDF CE1 C CR16 0.000 -6.088 0.694 -1.856
NDF HE1 H H 0.000 -6.986 0.205 -2.212
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
NDF O2 n/a C1 START
NDF C1 O2 C2 .
NDF O1 C1 . .
NDF C2 C1 N .
NDF "O2'" C2 . .
NDF N C2 CA .
NDF H N . .
NDF CA N CB .
NDF HA CA . .
NDF C CA O .
NDF OXT C . .
NDF O C . .
NDF CB CA CG .
NDF HB3 CB . .
NDF HB2 CB . .
NDF CG CB CD2 .
NDF CD1 CG HD1 .
NDF HD1 CD1 . .
NDF CD2 CG CE2 .
NDF HD2 CD2 . .
NDF CE2 CD2 CZ .
NDF HE2 CE2 . .
NDF CZ CE2 CE1 .
NDF HZ CZ . .
NDF CE1 CZ HE1 .
NDF HE1 CE1 . END
NDF CD1 CE1 . 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
NDF CD1 CE1 double 1.390 0.020
NDF CD1 CG single 1.390 0.020
NDF HD1 CD1 single 1.083 0.020
NDF CE1 CZ single 1.390 0.020
NDF HE1 CE1 single 1.083 0.020
NDF CZ CE2 double 1.390 0.020
NDF HZ CZ single 1.083 0.020
NDF CE2 CD2 single 1.390 0.020
NDF HE2 CE2 single 1.083 0.020
NDF CD2 CG double 1.390 0.020
NDF HD2 CD2 single 1.083 0.020
NDF CG CB single 1.511 0.020
NDF CB CA single 1.524 0.020
NDF HB3 CB single 1.092 0.020
NDF HB2 CB single 1.092 0.020
NDF C CA single 1.500 0.020
NDF CA N single 1.450 0.020
NDF HA CA single 1.099 0.020
NDF O C deloc 1.250 0.020
NDF OXT C deloc 1.250 0.020
NDF N C2 single 1.330 0.020
NDF H N single 1.010 0.020
NDF "O2'" C2 double 1.220 0.020
NDF C2 C1 single 1.460 0.020
NDF O1 C1 deloc 1.250 0.020
NDF C1 O2 deloc 1.250 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
NDF O2 C1 O1 123.000 3.000
NDF O2 C1 C2 120.000 3.000
NDF O1 C1 C2 120.000 3.000
NDF C1 C2 "O2'" 120.500 3.000
NDF C1 C2 N 120.000 3.000
NDF "O2'" C2 N 123.000 3.000
NDF C2 N H 120.000 3.000
NDF C2 N CA 121.500 3.000
NDF H N CA 118.500 3.000
NDF N CA HA 108.550 3.000
NDF N CA C 111.600 3.000
NDF N CA CB 110.000 3.000
NDF HA CA C 108.810 3.000
NDF HA CA CB 108.340 3.000
NDF C CA CB 109.470 3.000
NDF CA C OXT 118.500 3.000
NDF CA C O 118.500 3.000
NDF OXT C O 123.000 3.000
NDF CA CB HB3 109.470 3.000
NDF CA CB HB2 109.470 3.000
NDF CA CB CG 109.470 3.000
NDF HB3 CB HB2 107.900 3.000
NDF HB3 CB CG 109.470 3.000
NDF HB2 CB CG 109.470 3.000
NDF CB CG CD1 120.000 3.000
NDF CB CG CD2 120.000 3.000
NDF CD1 CG CD2 120.000 3.000
NDF CG CD1 HD1 120.000 3.000
NDF CG CD1 CE1 120.000 3.000
NDF HD1 CD1 CE1 120.000 3.000
NDF CG CD2 HD2 120.000 3.000
NDF CG CD2 CE2 120.000 3.000
NDF HD2 CD2 CE2 120.000 3.000
NDF CD2 CE2 HE2 120.000 3.000
NDF CD2 CE2 CZ 120.000 3.000
NDF HE2 CE2 CZ 120.000 3.000
NDF CE2 CZ HZ 120.000 3.000
NDF CE2 CZ CE1 120.000 3.000
NDF HZ CZ CE1 120.000 3.000
NDF CZ CE1 HE1 120.000 3.000
NDF CZ CE1 CD1 120.000 3.000
NDF HE1 CE1 CD1 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
NDF var_1 O2 C1 C2 N -0.001 20.000 1
NDF CONST_1 C1 C2 N CA 180.000 0.000 0
NDF var_2 C2 N CA CB -149.980 20.000 3
NDF var_3 N CA C O -150.001 20.000 3
NDF var_4 N CA CB CG 59.942 20.000 3
NDF var_5 CA CB CG CD2 -90.265 20.000 2
NDF CONST_2 CB CG CD1 CE1 180.000 0.000 0
NDF CONST_3 CG CD1 CE1 CZ 0.000 0.000 0
NDF CONST_4 CB CG CD2 CE2 180.000 0.000 0
NDF CONST_5 CG CD2 CE2 CZ 0.000 0.000 0
NDF CONST_6 CD2 CE2 CZ CE1 0.000 0.000 0
NDF CONST_7 CE2 CZ CE1 CD1 0.000 0.000 0
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
NDF chir_01 CA CB C N 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
NDF plan-1 CD1 0.020
NDF plan-1 CE1 0.020
NDF plan-1 CG 0.020
NDF plan-1 HD1 0.020
NDF plan-1 CZ 0.020
NDF plan-1 CE2 0.020
NDF plan-1 CD2 0.020
NDF plan-1 HE1 0.020
NDF plan-1 HZ 0.020
NDF plan-1 HE2 0.020
NDF plan-1 HD2 0.020
NDF plan-1 CB 0.020
NDF plan-2 C 0.020
NDF plan-2 CA 0.020
NDF plan-2 O 0.020
NDF plan-2 OXT 0.020
NDF plan-3 N 0.020
NDF plan-3 CA 0.020
NDF plan-3 C2 0.020
NDF plan-3 H 0.020
NDF plan-4 C2 0.020
NDF plan-4 N 0.020
NDF plan-4 "O2'" 0.020
NDF plan-4 C1 0.020
NDF plan-4 H 0.020
NDF plan-5 C1 0.020
NDF plan-5 C2 0.020
NDF plan-5 O1 0.020
NDF plan-5 O2 0.020
# ------------------------------------------------------
|
