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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
APM APM 'M-AMIDINOPHENYL-3-ALANINE ' peptide 27 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APM
#
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
APM N N NH2 0.000 0.000 0.000 0.000
APM HN1 H H 0.000 0.955 -0.058 0.334
APM HN2 H H 0.000 -0.178 0.326 -0.942
APM CA C CH1 0.000 -1.115 -0.385 0.873
APM HA H H 0.000 -1.733 0.498 1.088
APM CB C CH2 0.000 -1.967 -1.446 0.176
APM HB2 H H 0.000 -2.796 -1.732 0.828
APM HB3 H H 0.000 -1.354 -2.324 -0.036
APM CG C CR6 0.000 -2.509 -0.887 -1.113
APM CD2 C CR16 0.000 -1.786 -1.028 -2.284
APM HD2 H H 0.000 -0.833 -1.541 -2.271
APM CE2 C CR16 0.000 -2.278 -0.517 -3.473
APM HE2 H H 0.000 -1.707 -0.631 -4.387
APM CZ C CR16 0.000 -3.492 0.137 -3.496
APM HZ H H 0.000 -3.877 0.535 -4.427
APM CE1 C CR6 0.000 -4.225 0.283 -2.318
APM CD1 C CR16 0.000 -3.727 -0.239 -1.126
APM HD1 H H 0.000 -4.296 -0.137 -0.210
APM CF C C 0.000 -5.529 0.984 -2.337
APM NG2 N NH2 0.000 -6.020 1.494 -3.518
APM HG22 H H 0.000 -5.496 1.397 -4.387
APM HG21 H H 0.000 -6.916 1.979 -3.546
APM NG1 N N 0.000 -6.211 1.119 -1.236
APM HNG1 H H 0.000 -7.059 1.572 -1.235
APM C C C 0.000 -0.573 -0.944 2.164
APM O O OC -0.500 0.530 -1.535 2.175
APM OXT O OC -0.500 -1.225 -0.816 3.224
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
APM N n/a CA START
APM HN1 N . .
APM HN2 N . .
APM CA N C .
APM HA CA . .
APM CB CA CG .
APM HB2 CB . .
APM HB3 CB . .
APM CG CB CD2 .
APM CD2 CG CE2 .
APM HD2 CD2 . .
APM CE2 CD2 CZ .
APM HE2 CE2 . .
APM CZ CE2 CE1 .
APM HZ CZ . .
APM CE1 CZ CF .
APM CD1 CE1 HD1 .
APM HD1 CD1 . .
APM CF CE1 NG1 .
APM NG2 CF HG21 .
APM HG22 NG2 . .
APM HG21 NG2 . .
APM NG1 CF HNG1 .
APM HNG1 NG1 . .
APM C CA . END
APM O C . .
APM OXT C . .
APM 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
APM CA N single 1.450 0.020
APM C CA single 1.500 0.020
APM CB CA single 1.524 0.020
APM HA CA single 1.099 0.020
APM O C deloc 1.250 0.020
APM OXT C deloc 1.250 0.020
APM CG CB single 1.511 0.020
APM HB2 CB single 1.092 0.020
APM HB3 CB single 1.092 0.020
APM CG CD1 double 1.390 0.020
APM CD2 CG single 1.390 0.020
APM CD1 CE1 single 1.390 0.020
APM HD1 CD1 single 1.083 0.020
APM CE2 CD2 double 1.390 0.020
APM HD2 CD2 single 1.083 0.020
APM CE1 CZ double 1.390 0.020
APM CF CE1 single 1.500 0.020
APM CZ CE2 single 1.390 0.020
APM HE2 CE2 single 1.083 0.020
APM HZ CZ single 1.083 0.020
APM NG1 CF double 1.260 0.020
APM NG2 CF single 1.332 0.020
APM HN1 N single 1.010 0.020
APM HN2 N single 1.010 0.020
APM HNG1 NG1 single 0.954 0.020
APM HG21 NG2 single 1.010 0.020
APM HG22 NG2 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
APM HN1 N HN2 120.000 3.000
APM HN1 N CA 120.000 3.000
APM HN2 N CA 120.000 3.000
APM N CA HA 109.470 3.000
APM N CA CB 109.470 3.000
APM N CA C 109.470 3.000
APM HA CA CB 108.340 3.000
APM HA CA C 108.810 3.000
APM CB CA C 109.470 3.000
APM CA CB HB2 109.470 3.000
APM CA CB HB3 109.470 3.000
APM CA CB CG 109.470 3.000
APM HB2 CB HB3 107.900 3.000
APM HB2 CB CG 109.470 3.000
APM HB3 CB CG 109.470 3.000
APM CB CG CD2 120.000 3.000
APM CB CG CD1 120.000 3.000
APM CD2 CG CD1 120.000 3.000
APM CG CD2 HD2 120.000 3.000
APM CG CD2 CE2 120.000 3.000
APM HD2 CD2 CE2 120.000 3.000
APM CD2 CE2 HE2 120.000 3.000
APM CD2 CE2 CZ 120.000 3.000
APM HE2 CE2 CZ 120.000 3.000
APM CE2 CZ HZ 120.000 3.000
APM CE2 CZ CE1 120.000 3.000
APM HZ CZ CE1 120.000 3.000
APM CZ CE1 CD1 120.000 3.000
APM CZ CE1 CF 120.000 3.000
APM CD1 CE1 CF 120.000 3.000
APM CE1 CD1 HD1 120.000 3.000
APM CE1 CD1 CG 120.000 3.000
APM HD1 CD1 CG 120.000 3.000
APM CE1 CF NG2 120.000 3.000
APM CE1 CF NG1 120.000 3.000
APM NG2 CF NG1 120.000 3.000
APM CF NG2 HG22 120.000 3.000
APM CF NG2 HG21 120.000 3.000
APM HG22 NG2 HG21 120.000 3.000
APM CF NG1 HNG1 120.000 3.000
APM CA C O 118.500 3.000
APM CA C OXT 118.500 3.000
APM 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
APM var_1 HN2 N CA C 175.000 20.000 1
APM var_2 N CA CB CG -59.949 20.000 3
APM var_3 CA CB CG CD2 89.952 20.000 2
APM CONST_1 CB CG CD1 CE1 180.000 0.000 0
APM CONST_2 CB CG CD2 CE2 180.000 0.000 0
APM CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
APM CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
APM CONST_5 CE2 CZ CE1 CF 180.000 0.000 0
APM CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
APM var_4 CZ CE1 CF NG1 179.998 20.000 1
APM CONST_7 CE1 CF NG2 HG21 180.000 0.000 0
APM CONST_8 CE1 CF NG1 HNG1 180.000 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
APM chir_01 CA N C CB 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
APM plan-1 N 0.020
APM plan-1 CA 0.020
APM plan-1 HN1 0.020
APM plan-1 HN2 0.020
APM plan-2 C 0.020
APM plan-2 CA 0.020
APM plan-2 O 0.020
APM plan-2 OXT 0.020
APM plan-3 CG 0.020
APM plan-3 CB 0.020
APM plan-3 CD1 0.020
APM plan-3 CD2 0.020
APM plan-3 CE1 0.020
APM plan-3 CE2 0.020
APM plan-3 CZ 0.020
APM plan-3 HD1 0.020
APM plan-3 HD2 0.020
APM plan-3 CF 0.020
APM plan-3 HE2 0.020
APM plan-3 HZ 0.020
APM plan-4 CF 0.020
APM plan-4 CE1 0.020
APM plan-4 NG1 0.020
APM plan-4 NG2 0.020
APM plan-4 HNG1 0.020
APM plan-4 HG22 0.020
APM plan-4 HG21 0.020
APM plan-5 NG2 0.020
APM plan-5 CF 0.020
APM plan-5 HG21 0.020
APM plan-5 HG22 0.020
# ------------------------------------------------------
|
