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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
ASM ASM '2-AMINO-4-OXO-4(1H-PYRROL-1-YL)BUTAN' peptide 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASM
#
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
ASM N N NH2 0.000 0.000 0.000 0.000
ASM HN1 H H 0.000 1.006 0.010 0.109
ASM HN2 H H 0.000 -0.406 -0.352 -0.858
ASM CA C CH1 0.000 -0.862 0.490 1.074
ASM HA H H 0.000 -1.372 1.406 0.743
ASM CB C CH2 0.000 -1.904 -0.571 1.427
ASM HB2 H H 0.000 -1.394 -1.488 1.730
ASM HB3 H H 0.000 -2.522 -0.772 0.550
ASM CG C C 0.000 -2.770 -0.085 2.550
ASM OD1 O O 0.000 -2.623 0.976 3.139
ASM ND2 N NR5 0.000 -3.818 -0.937 2.926
ASM CE2 C CR15 0.000 -4.149 -2.166 2.388
ASM HE2 H H 0.000 -3.627 -2.659 1.577
ASM CH2 C CR15 0.000 -5.249 -2.664 3.051
ASM HH2 H H 0.000 -5.743 -3.608 2.856
ASM CH1 C CR15 0.000 -5.613 -1.719 4.031
ASM HH1 H H 0.000 -6.437 -1.802 4.729
ASM CE1 C CR15 0.000 -4.726 -0.671 3.937
ASM HE1 H H 0.000 -4.736 0.219 4.554
ASM C C C 0.000 0.054 0.818 2.243
ASM O O OC -0.500 0.776 -0.006 2.848
ASM OXT O OC -0.500 -0.001 2.026 2.561
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
ASM N n/a CA START
ASM HN1 N . .
ASM HN2 N . .
ASM CA N C .
ASM HA CA . .
ASM CB CA CG .
ASM HB2 CB . .
ASM HB3 CB . .
ASM CG CB ND2 .
ASM OD1 CG . .
ASM ND2 CG CE2 .
ASM CE2 ND2 CH2 .
ASM HE2 CE2 . .
ASM CH2 CE2 CH1 .
ASM HH2 CH2 . .
ASM CH1 CH2 CE1 .
ASM HH1 CH1 . .
ASM CE1 CH1 HE1 .
ASM HE1 CE1 . .
ASM C CA . END
ASM O C . .
ASM OXT C . .
ASM ND2 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
ASM CA N single 1.450 0.020
ASM CB CA single 1.524 0.020
ASM C CA single 1.500 0.020
ASM HA CA single 1.099 0.020
ASM CG CB single 1.510 0.020
ASM HB2 CB single 1.092 0.020
ASM HB3 CB single 1.092 0.020
ASM OD1 CG double 1.220 0.020
ASM ND2 CG single 1.365 0.020
ASM ND2 CE1 single 1.337 0.020
ASM CE2 ND2 single 1.337 0.020
ASM CE1 CH1 double 1.380 0.020
ASM HE1 CE1 single 1.083 0.020
ASM CH1 CH2 single 1.380 0.020
ASM HH1 CH1 single 1.083 0.020
ASM CH2 CE2 double 1.380 0.020
ASM HE2 CE2 single 1.083 0.020
ASM HH2 CH2 single 1.083 0.020
ASM O C deloc 1.250 0.020
ASM OXT C deloc 1.250 0.020
ASM HN1 N single 1.010 0.020
ASM 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
ASM HN1 N HN2 120.000 3.000
ASM HN1 N CA 120.000 3.000
ASM HN2 N CA 120.000 3.000
ASM N CA HA 109.470 3.000
ASM N CA CB 109.470 3.000
ASM N CA C 109.470 3.000
ASM HA CA CB 108.340 3.000
ASM HA CA C 108.810 3.000
ASM CB CA C 109.470 3.000
ASM CA CB HB2 109.470 3.000
ASM CA CB HB3 109.470 3.000
ASM CA CB CG 109.470 3.000
ASM HB2 CB HB3 107.900 3.000
ASM HB2 CB CG 109.470 3.000
ASM HB3 CB CG 109.470 3.000
ASM CB CG OD1 120.500 3.000
ASM CB CG ND2 120.000 3.000
ASM OD1 CG ND2 120.000 3.000
ASM CG ND2 CE2 108.000 3.000
ASM CG ND2 CE1 108.000 3.000
ASM CE2 ND2 CE1 108.000 3.000
ASM ND2 CE2 HE2 126.000 3.000
ASM ND2 CE2 CH2 108.000 3.000
ASM HE2 CE2 CH2 126.000 3.000
ASM CE2 CH2 HH2 126.000 3.000
ASM CE2 CH2 CH1 108.000 3.000
ASM HH2 CH2 CH1 126.000 3.000
ASM CH2 CH1 HH1 126.000 3.000
ASM CH2 CH1 CE1 108.000 3.000
ASM HH1 CH1 CE1 126.000 3.000
ASM CH1 CE1 HE1 126.000 3.000
ASM CH1 CE1 ND2 108.000 3.000
ASM HE1 CE1 ND2 126.000 3.000
ASM CA C O 118.500 3.000
ASM CA C OXT 118.500 3.000
ASM 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
ASM var_1 HN2 N CA C 175.000 20.000 1
ASM var_2 N CA CB CG 178.692 20.000 3
ASM var_3 CA CB CG ND2 176.663 20.000 3
ASM var_4 CB CG ND2 CE2 0.055 20.000 1
ASM CONST_1 CG ND2 CE1 CH1 180.000 0.000 0
ASM CONST_2 CG ND2 CE2 CH2 180.000 0.000 0
ASM CONST_3 ND2 CE2 CH2 CH1 0.000 0.000 0
ASM CONST_4 CE2 CH2 CH1 CE1 0.000 0.000 0
ASM CONST_5 CH2 CH1 CE1 ND2 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
ASM 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
ASM plan-1 N 0.020
ASM plan-1 CA 0.020
ASM plan-1 HN1 0.020
ASM plan-1 HN2 0.020
ASM plan-2 CG 0.020
ASM plan-2 CB 0.020
ASM plan-2 OD1 0.020
ASM plan-2 ND2 0.020
ASM plan-3 ND2 0.020
ASM plan-3 CG 0.020
ASM plan-3 CE1 0.020
ASM plan-3 CE2 0.020
ASM plan-3 CH1 0.020
ASM plan-3 CH2 0.020
ASM plan-3 HE1 0.020
ASM plan-3 HH1 0.020
ASM plan-3 HE2 0.020
ASM plan-3 HH2 0.020
ASM plan-4 C 0.020
ASM plan-4 CA 0.020
ASM plan-4 O 0.020
ASM plan-4 OXT 0.020
# ------------------------------------------------------
|
