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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
DIR DIR '3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AM' peptide 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIR
#
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
DIR N N NH2 0.000 0.000 0.000 0.000
DIR HN1 H H 0.000 0.859 -0.196 -0.500
DIR HN2 H H 0.000 -0.320 0.958 0.082
DIR CA C CH1 0.000 -0.774 -1.094 0.601
DIR HA H H 0.000 -0.776 -0.984 1.694
DIR CB C CH2 0.000 -2.213 -1.045 0.080
DIR HB2 H H 0.000 -2.811 -1.803 0.592
DIR HB3 H H 0.000 -2.218 -1.244 -0.993
DIR NG N NH1 0.000 -2.780 0.281 0.336
DIR HNG H H 0.000 -2.224 0.989 0.794
DIR CD C C 0.000 -4.075 0.564 -0.049
DIR NH2 N NH2 0.000 -4.836 -0.404 -0.673
DIR HH22 H H 0.000 -4.455 -1.332 -0.855
DIR HH21 H H 0.000 -5.793 -0.210 -0.963
DIR NH1 N N 0.000 -4.579 1.741 0.177
DIR OH1 O OH1 0.000 -5.907 2.030 -0.217
DIR HH1 H H 0.000 -6.128 2.943 0.021
DIR C C C 0.000 -0.150 -2.414 0.230
DIR OXT O OC -0.500 -0.397 -3.435 0.910
DIR O O OC -0.500 0.615 -2.490 -0.756
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
DIR N n/a CA START
DIR HN1 N . .
DIR HN2 N . .
DIR CA N C .
DIR HA CA . .
DIR CB CA NG .
DIR HB2 CB . .
DIR HB3 CB . .
DIR NG CB CD .
DIR HNG NG . .
DIR CD NG NH1 .
DIR NH2 CD HH21 .
DIR HH22 NH2 . .
DIR HH21 NH2 . .
DIR NH1 CD OH1 .
DIR OH1 NH1 HH1 .
DIR HH1 OH1 . .
DIR C CA . END
DIR OXT C . .
DIR O 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
DIR CB CA single 1.524 0.020
DIR CA N single 1.450 0.020
DIR C CA single 1.500 0.020
DIR HA CA single 1.099 0.020
DIR NG CB single 1.450 0.020
DIR HB2 CB single 1.092 0.020
DIR HB3 CB single 1.092 0.020
DIR OXT C deloc 1.250 0.020
DIR O C deloc 1.250 0.020
DIR CD NG single 1.330 0.020
DIR NH1 CD double 1.260 0.020
DIR NH2 CD single 1.332 0.020
DIR OH1 NH1 single 1.392 0.020
DIR HH1 OH1 single 0.967 0.020
DIR HN1 N single 1.010 0.020
DIR HN2 N single 1.010 0.020
DIR HNG NG single 1.010 0.020
DIR HH21 NH2 single 1.010 0.020
DIR HH22 NH2 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
DIR HN1 N HN2 120.000 3.000
DIR HN1 N CA 120.000 3.000
DIR HN2 N CA 120.000 3.000
DIR N CA HA 109.470 3.000
DIR N CA CB 109.470 3.000
DIR N CA C 109.470 3.000
DIR HA CA CB 108.340 3.000
DIR HA CA C 108.810 3.000
DIR CB CA C 109.470 3.000
DIR CA CB HB2 109.470 3.000
DIR CA CB HB3 109.470 3.000
DIR CA CB NG 110.000 3.000
DIR HB2 CB HB3 107.900 3.000
DIR HB2 CB NG 109.470 3.000
DIR HB3 CB NG 109.470 3.000
DIR CB NG HNG 118.500 3.000
DIR CB NG CD 121.500 3.000
DIR HNG NG CD 120.000 3.000
DIR NG CD NH2 120.000 3.000
DIR NG CD NH1 120.000 3.000
DIR NH2 CD NH1 120.000 3.000
DIR CD NH2 HH22 120.000 3.000
DIR CD NH2 HH21 120.000 3.000
DIR HH22 NH2 HH21 120.000 3.000
DIR CD NH1 OH1 120.000 3.000
DIR NH1 OH1 HH1 109.470 3.000
DIR CA C OXT 118.500 3.000
DIR CA C O 118.500 3.000
DIR 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
DIR var_1 HN2 N CA C 175.000 20.000 1
DIR var_2 N CA CB NG -54.997 20.000 3
DIR var_3 CA CB NG CD 179.953 20.000 3
DIR CONST_1 CB NG CD NH1 180.000 0.000 0
DIR CONST_2 NG CD NH2 HH21 180.000 0.000 0
DIR CONST_3 NG CD NH1 OH1 180.000 0.000 0
DIR var_4 CD NH1 OH1 HH1 179.998 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
DIR chir_01 CA CB N C 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
DIR plan-1 N 0.020
DIR plan-1 CA 0.020
DIR plan-1 HN1 0.020
DIR plan-1 HN2 0.020
DIR plan-2 C 0.020
DIR plan-2 CA 0.020
DIR plan-2 OXT 0.020
DIR plan-2 O 0.020
DIR plan-3 NG 0.020
DIR plan-3 CB 0.020
DIR plan-3 CD 0.020
DIR plan-3 HNG 0.020
DIR plan-4 CD 0.020
DIR plan-4 NG 0.020
DIR plan-4 NH1 0.020
DIR plan-4 NH2 0.020
DIR plan-4 OH1 0.020
DIR plan-4 HNG 0.020
DIR plan-4 HH22 0.020
DIR plan-4 HH21 0.020
DIR plan-5 NH2 0.020
DIR plan-5 CD 0.020
DIR plan-5 HH21 0.020
DIR plan-5 HH22 0.020
# ------------------------------------------------------
|
