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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
NAM NAM 'NAM NAPTHYLAMINOALANINE ' non-polymer 30 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NAM
#
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
NAM O O O 0.000 0.000 0.000 0.000
NAM C C C 0.000 -1.093 0.189 0.487
NAM NXT N NH2 0.000 -1.257 0.123 1.823
NAM HNX2 H H 0.000 -2.169 0.280 2.235
NAM HNX1 H H 0.000 -0.469 -0.085 2.425
NAM CA C CH1 0.000 -2.270 0.500 -0.401
NAM HA H H 0.000 -2.981 1.137 0.144
NAM N N NH2 0.000 -1.804 1.203 -1.604
NAM H2 H H 0.000 -0.835 1.487 -1.687
NAM H H H 0.000 -2.448 1.407 -2.359
NAM CB C CH2 0.000 -2.961 -0.803 -0.807
NAM HB2 H H 0.000 -3.307 -1.326 0.087
NAM HB3 H H 0.000 -2.254 -1.437 -1.346
NAM CG C CR6 0.000 -4.137 -0.493 -1.695
NAM CD2 C CR66 0.000 -5.407 -0.277 -1.135
NAM CZ2 C CR16 0.000 -5.611 -0.333 0.255
NAM HZ2 H H 0.000 -4.782 -0.549 0.918
NAM CH2 C CR16 0.000 -6.854 -0.114 0.762
NAM HH2 H H 0.000 -7.009 -0.160 1.833
NAM CP C CR16 0.000 -7.932 0.170 -0.075
NAM HP H H 0.000 -8.911 0.339 0.354
NAM CH1 C CR16 0.000 -7.770 0.239 -1.425
NAM HH1 H H 0.000 -8.616 0.463 -2.064
NAM CE2 C CR66 0.000 -6.502 0.017 -1.985
NAM CZ1 C CR16 0.000 -6.297 0.079 -3.374
NAM HZ1 H H 0.000 -7.125 0.299 -4.037
NAM CE1 C CR16 0.000 -5.054 -0.140 -3.882
NAM HE1 H H 0.000 -4.899 -0.090 -4.952
NAM CD1 C CR16 0.000 -3.977 -0.425 -3.045
NAM HD1 H H 0.000 -2.998 -0.597 -3.475
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
NAM O n/a C START
NAM C O CA .
NAM NXT C HNX1 .
NAM HNX2 NXT . .
NAM HNX1 NXT . .
NAM CA C CB .
NAM HA CA . .
NAM N CA H .
NAM H2 N . .
NAM H N . .
NAM CB CA CG .
NAM HB2 CB . .
NAM HB3 CB . .
NAM CG CB CD2 .
NAM CD2 CG CE2 .
NAM CZ2 CD2 CH2 .
NAM HZ2 CZ2 . .
NAM CH2 CZ2 CP .
NAM HH2 CH2 . .
NAM CP CH2 CH1 .
NAM HP CP . .
NAM CH1 CP HH1 .
NAM HH1 CH1 . .
NAM CE2 CD2 CZ1 .
NAM CZ1 CE2 CE1 .
NAM HZ1 CZ1 . .
NAM CE1 CZ1 CD1 .
NAM HE1 CE1 . .
NAM CD1 CE1 HD1 .
NAM HD1 CD1 . END
NAM CG CD1 . ADD
NAM CE2 CH1 . 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
NAM N CA single 1.450 0.020
NAM H N single 1.010 0.020
NAM H2 N single 1.010 0.020
NAM CB CA single 1.524 0.020
NAM CA C single 1.500 0.020
NAM HA CA single 1.099 0.020
NAM CG CB single 1.511 0.020
NAM HB2 CB single 1.092 0.020
NAM HB3 CB single 1.092 0.020
NAM C O double 1.220 0.020
NAM NXT C single 1.332 0.020
NAM HNX1 NXT single 1.010 0.020
NAM HNX2 NXT single 1.010 0.020
NAM CG CD1 double 1.390 0.020
NAM CD2 CG single 1.490 0.020
NAM CD1 CE1 single 1.390 0.020
NAM HD1 CD1 single 1.083 0.020
NAM CE1 CZ1 double 1.390 0.020
NAM HE1 CE1 single 1.083 0.020
NAM CZ1 CE2 single 1.390 0.020
NAM HZ1 CZ1 single 1.083 0.020
NAM CE2 CH1 single 1.390 0.020
NAM CE2 CD2 double 1.490 0.020
NAM CH1 CP double 1.390 0.020
NAM HH1 CH1 single 1.083 0.020
NAM CP CH2 single 1.390 0.020
NAM HP CP single 1.083 0.020
NAM CH2 CZ2 double 1.390 0.020
NAM HH2 CH2 single 1.083 0.020
NAM CZ2 CD2 single 1.390 0.020
NAM HZ2 CZ2 single 1.083 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
NAM O C NXT 123.000 3.000
NAM O C CA 120.500 3.000
NAM NXT C CA 120.000 3.000
NAM C NXT HNX2 120.000 3.000
NAM C NXT HNX1 120.000 3.000
NAM HNX2 NXT HNX1 120.000 3.000
NAM C CA HA 108.810 3.000
NAM C CA N 109.470 3.000
NAM C CA CB 109.470 3.000
NAM HA CA N 109.470 3.000
NAM HA CA CB 108.340 3.000
NAM N CA CB 109.470 3.000
NAM CA N H2 120.000 3.000
NAM CA N H 120.000 3.000
NAM H2 N H 120.000 3.000
NAM CA CB HB2 109.470 3.000
NAM CA CB HB3 109.470 3.000
NAM CA CB CG 109.470 3.000
NAM HB2 CB HB3 107.900 3.000
NAM HB2 CB CG 109.470 3.000
NAM HB3 CB CG 109.470 3.000
NAM CB CG CD2 120.000 3.000
NAM CB CG CD1 120.000 3.000
NAM CD2 CG CD1 120.000 3.000
NAM CG CD2 CZ2 120.000 3.000
NAM CG CD2 CE2 120.000 3.000
NAM CZ2 CD2 CE2 120.000 3.000
NAM CD2 CZ2 HZ2 120.000 3.000
NAM CD2 CZ2 CH2 120.000 3.000
NAM HZ2 CZ2 CH2 120.000 3.000
NAM CZ2 CH2 HH2 120.000 3.000
NAM CZ2 CH2 CP 120.000 3.000
NAM HH2 CH2 CP 120.000 3.000
NAM CH2 CP HP 120.000 3.000
NAM CH2 CP CH1 120.000 3.000
NAM HP CP CH1 120.000 3.000
NAM CP CH1 HH1 120.000 3.000
NAM CP CH1 CE2 120.000 3.000
NAM HH1 CH1 CE2 120.000 3.000
NAM CD2 CE2 CZ1 120.000 3.000
NAM CD2 CE2 CH1 120.000 3.000
NAM CZ1 CE2 CH1 120.000 3.000
NAM CE2 CZ1 HZ1 120.000 3.000
NAM CE2 CZ1 CE1 120.000 3.000
NAM HZ1 CZ1 CE1 120.000 3.000
NAM CZ1 CE1 HE1 120.000 3.000
NAM CZ1 CE1 CD1 120.000 3.000
NAM HE1 CE1 CD1 120.000 3.000
NAM CE1 CD1 HD1 120.000 3.000
NAM CE1 CD1 CG 120.000 3.000
NAM HD1 CD1 CG 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
NAM CONST_1 O C NXT HNX1 0.000 0.000 0
NAM var_1 O C CA CB 90.033 20.000 3
NAM var_2 C CA N H 173.748 20.000 1
NAM var_3 C CA CB CG -179.949 20.000 3
NAM var_4 CA CB CG CD2 -90.272 20.000 2
NAM CONST_2 CB CG CD1 CE1 180.000 0.000 0
NAM CONST_3 CB CG CD2 CE2 180.000 0.000 0
NAM CONST_4 CG CD2 CZ2 CH2 180.000 0.000 0
NAM CONST_5 CD2 CZ2 CH2 CP 0.000 0.000 0
NAM CONST_6 CZ2 CH2 CP CH1 0.000 0.000 0
NAM CONST_7 CH2 CP CH1 CE2 0.000 0.000 0
NAM CONST_8 CG CD2 CE2 CZ1 0.000 0.000 0
NAM CONST_9 CD2 CE2 CH1 CP 0.000 0.000 0
NAM CONST_10 CD2 CE2 CZ1 CE1 0.000 0.000 0
NAM CONST_11 CE2 CZ1 CE1 CD1 0.000 0.000 0
NAM CONST_12 CZ1 CE1 CD1 CG 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
NAM 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
NAM plan-1 N 0.020
NAM plan-1 CA 0.020
NAM plan-1 H 0.020
NAM plan-1 H2 0.020
NAM plan-2 C 0.020
NAM plan-2 CA 0.020
NAM plan-2 O 0.020
NAM plan-2 NXT 0.020
NAM plan-2 HNX2 0.020
NAM plan-2 HNX1 0.020
NAM plan-3 NXT 0.020
NAM plan-3 C 0.020
NAM plan-3 HNX1 0.020
NAM plan-3 HNX2 0.020
NAM plan-4 CG 0.020
NAM plan-4 CB 0.020
NAM plan-4 CD1 0.020
NAM plan-4 CD2 0.020
NAM plan-4 CE1 0.020
NAM plan-4 CZ1 0.020
NAM plan-4 HD1 0.020
NAM plan-4 HE1 0.020
NAM plan-4 CE2 0.020
NAM plan-4 HZ1 0.020
NAM plan-4 CH1 0.020
NAM plan-4 CP 0.020
NAM plan-4 CH2 0.020
NAM plan-4 CZ2 0.020
NAM plan-4 HH1 0.020
NAM plan-4 HP 0.020
NAM plan-4 HH2 0.020
NAM plan-4 HZ2 0.020
# ------------------------------------------------------
|
