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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
ALN ALN 'NAPHTHALEN-2-YL-3-ALANINE ' peptide 28 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALN
#
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
ALN N N NH2 0.000 0.000 0.000 0.000
ALN HN1 H H 0.000 0.916 -0.076 0.428
ALN HN2 H H 0.000 -0.073 0.282 -0.971
ALN CA C CH1 0.000 -1.210 -0.297 0.780
ALN HA H H 0.000 -1.809 0.618 0.889
ALN CB C CH2 0.000 -2.034 -1.362 0.055
ALN HB2 H H 0.000 -2.933 -1.583 0.634
ALN HB3 H H 0.000 -1.439 -2.271 -0.053
ALN CG1 C CR6 0.000 -2.427 -0.853 -1.308
ALN CD2 C CR66 0.000 -3.631 -0.151 -1.480
ALN CG2 C CR16 0.000 -4.487 0.104 -0.395
ALN HG2 H H 0.000 -4.228 -0.245 0.597
ALN CD3 C CR16 0.000 -5.643 0.793 -0.598
ALN HD3 H H 0.000 -6.304 0.984 0.239
ALN CE3 C CR16 0.000 -5.991 1.255 -1.866
ALN HE3 H H 0.000 -6.917 1.800 -2.000
ALN CZ2 C CR16 0.000 -5.182 1.032 -2.939
ALN HZ2 H H 0.000 -5.464 1.398 -3.918
ALN CE2 C CR66 0.000 -3.982 0.325 -2.768
ALN CZ1 C CR16 0.000 -3.122 0.074 -3.851
ALN HZ1 H H 0.000 -3.379 0.427 -4.843
ALN CE1 C CR16 0.000 -1.964 -0.613 -3.648
ALN HE1 H H 0.000 -1.303 -0.803 -4.484
ALN CD1 C CR16 0.000 -1.618 -1.076 -2.380
ALN HD1 H H 0.000 -0.692 -1.622 -2.246
ALN C C C 0.000 -0.817 -0.806 2.141
ALN O O OC -0.500 0.254 -1.435 2.290
ALN OXT O OC -0.500 -1.562 -0.599 3.125
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
ALN N n/a CA START
ALN HN1 N . .
ALN HN2 N . .
ALN CA N C .
ALN HA CA . .
ALN CB CA CG1 .
ALN HB2 CB . .
ALN HB3 CB . .
ALN CG1 CB CD2 .
ALN CD2 CG1 CG2 .
ALN CG2 CD2 CD3 .
ALN HG2 CG2 . .
ALN CD3 CG2 CE3 .
ALN HD3 CD3 . .
ALN CE3 CD3 CZ2 .
ALN HE3 CE3 . .
ALN CZ2 CE3 CE2 .
ALN HZ2 CZ2 . .
ALN CE2 CZ2 CZ1 .
ALN CZ1 CE2 CE1 .
ALN HZ1 CZ1 . .
ALN CE1 CZ1 CD1 .
ALN HE1 CE1 . .
ALN CD1 CE1 HD1 .
ALN HD1 CD1 . .
ALN C CA . END
ALN O C . .
ALN OXT C . .
ALN CG1 CD1 . ADD
ALN CD2 CE2 . 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
ALN CA N single 1.450 0.020
ALN C CA single 1.500 0.020
ALN CB CA single 1.524 0.020
ALN HA CA single 1.099 0.020
ALN O C deloc 1.250 0.020
ALN OXT C deloc 1.250 0.020
ALN CG1 CB single 1.511 0.020
ALN HB2 CB single 1.092 0.020
ALN HB3 CB single 1.092 0.020
ALN CG1 CD1 double 1.390 0.020
ALN CD2 CG1 single 1.490 0.020
ALN CD1 CE1 single 1.390 0.020
ALN HD1 CD1 single 1.083 0.020
ALN CE1 CZ1 double 1.390 0.020
ALN HE1 CE1 single 1.083 0.020
ALN CD2 CE2 double 1.490 0.020
ALN CG2 CD2 single 1.390 0.020
ALN CZ1 CE2 single 1.390 0.020
ALN CE2 CZ2 single 1.390 0.020
ALN HZ1 CZ1 single 1.083 0.020
ALN CD3 CG2 double 1.390 0.020
ALN HG2 CG2 single 1.083 0.020
ALN CE3 CD3 single 1.390 0.020
ALN HD3 CD3 single 1.083 0.020
ALN CZ2 CE3 double 1.390 0.020
ALN HE3 CE3 single 1.083 0.020
ALN HZ2 CZ2 single 1.083 0.020
ALN HN1 N single 1.010 0.020
ALN 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
ALN HN1 N HN2 120.000 3.000
ALN HN1 N CA 120.000 3.000
ALN HN2 N CA 120.000 3.000
ALN N CA HA 109.470 3.000
ALN N CA CB 109.470 3.000
ALN N CA C 109.470 3.000
ALN HA CA CB 108.340 3.000
ALN HA CA C 108.810 3.000
ALN CB CA C 109.470 3.000
ALN CA CB HB2 109.470 3.000
ALN CA CB HB3 109.470 3.000
ALN CA CB CG1 109.470 3.000
ALN HB2 CB HB3 107.900 3.000
ALN HB2 CB CG1 109.470 3.000
ALN HB3 CB CG1 109.470 3.000
ALN CB CG1 CD2 120.000 3.000
ALN CB CG1 CD1 120.000 3.000
ALN CD2 CG1 CD1 120.000 3.000
ALN CG1 CD2 CG2 120.000 3.000
ALN CG1 CD2 CE2 120.000 3.000
ALN CG2 CD2 CE2 120.000 3.000
ALN CD2 CG2 HG2 120.000 3.000
ALN CD2 CG2 CD3 120.000 3.000
ALN HG2 CG2 CD3 120.000 3.000
ALN CG2 CD3 HD3 120.000 3.000
ALN CG2 CD3 CE3 120.000 3.000
ALN HD3 CD3 CE3 120.000 3.000
ALN CD3 CE3 HE3 120.000 3.000
ALN CD3 CE3 CZ2 120.000 3.000
ALN HE3 CE3 CZ2 120.000 3.000
ALN CE3 CZ2 HZ2 120.000 3.000
ALN CE3 CZ2 CE2 120.000 3.000
ALN HZ2 CZ2 CE2 120.000 3.000
ALN CZ2 CE2 CZ1 120.000 3.000
ALN CZ2 CE2 CD2 120.000 3.000
ALN CZ1 CE2 CD2 120.000 3.000
ALN CE2 CZ1 HZ1 120.000 3.000
ALN CE2 CZ1 CE1 120.000 3.000
ALN HZ1 CZ1 CE1 120.000 3.000
ALN CZ1 CE1 HE1 120.000 3.000
ALN CZ1 CE1 CD1 120.000 3.000
ALN HE1 CE1 CD1 120.000 3.000
ALN CE1 CD1 HD1 120.000 3.000
ALN CE1 CD1 CG1 120.000 3.000
ALN HD1 CD1 CG1 120.000 3.000
ALN CA C O 118.500 3.000
ALN CA C OXT 118.500 3.000
ALN 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
ALN var_1 HN2 N CA C 175.000 20.000 1
ALN var_2 N CA CB CG1 -60.003 20.000 3
ALN var_3 CA CB CG1 CD2 -90.277 20.000 2
ALN CONST_1 CB CG1 CD1 CE1 180.000 0.000 0
ALN CONST_2 CB CG1 CD2 CG2 0.000 0.000 0
ALN CONST_3 CG1 CD2 CE2 CZ2 180.000 0.000 0
ALN CONST_4 CG1 CD2 CG2 CD3 180.000 0.000 0
ALN CONST_5 CD2 CG2 CD3 CE3 0.000 0.000 0
ALN CONST_6 CG2 CD3 CE3 CZ2 0.000 0.000 0
ALN CONST_7 CD3 CE3 CZ2 CE2 0.000 0.000 0
ALN CONST_8 CE3 CZ2 CE2 CZ1 180.000 0.000 0
ALN CONST_9 CZ2 CE2 CZ1 CE1 180.000 0.000 0
ALN CONST_10 CE2 CZ1 CE1 CD1 0.000 0.000 0
ALN CONST_11 CZ1 CE1 CD1 CG1 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
ALN 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
ALN plan-1 N 0.020
ALN plan-1 CA 0.020
ALN plan-1 HN1 0.020
ALN plan-1 HN2 0.020
ALN plan-2 C 0.020
ALN plan-2 CA 0.020
ALN plan-2 O 0.020
ALN plan-2 OXT 0.020
ALN plan-3 CG1 0.020
ALN plan-3 CB 0.020
ALN plan-3 CD1 0.020
ALN plan-3 CD2 0.020
ALN plan-3 CE1 0.020
ALN plan-3 CZ1 0.020
ALN plan-3 HD1 0.020
ALN plan-3 HE1 0.020
ALN plan-3 CE2 0.020
ALN plan-3 CG2 0.020
ALN plan-3 CD3 0.020
ALN plan-3 CE3 0.020
ALN plan-3 CZ2 0.020
ALN plan-3 HZ1 0.020
ALN plan-3 HG2 0.020
ALN plan-3 HD3 0.020
ALN plan-3 HE3 0.020
ALN plan-3 HZ2 0.020
# ------------------------------------------------------
|
