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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
ALC ALC '2-AMINO-3-CYCLOHEXYL-PROPIONIC ACID ' peptide 28 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALC
#
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
ALC N N NH2 0.000 0.000 0.000 0.000
ALC HN1 H H 0.000 0.937 -0.247 0.296
ALC HN2 H H 0.000 -0.151 0.872 -0.494
ALC CA C CH1 0.000 -1.128 -0.896 0.284
ALC HA H H 0.000 -1.824 -0.402 0.975
ALC CB C CH2 0.000 -1.855 -1.229 -1.020
ALC HB2 H H 0.000 -2.692 -1.897 -0.808
ALC HB3 H H 0.000 -1.162 -1.721 -1.706
ALC CG C CH1 0.000 -2.377 0.059 -1.657
ALC HG H H 0.000 -1.533 0.730 -1.870
ALC CD1 C CH2 0.000 -3.344 0.748 -0.696
ALC HD12 H H 0.000 -2.824 0.985 0.235
ALC HD13 H H 0.000 -4.182 0.081 -0.483
ALC CE1 C CH2 0.000 -3.866 2.037 -1.333
ALC HE13 H H 0.000 -3.027 2.704 -1.543
ALC HE12 H H 0.000 -4.557 2.528 -0.645
ALC CZ C CH2 0.000 -4.593 1.705 -2.637
ALC HZ3 H H 0.000 -4.964 2.626 -3.091
ALC HZ2 H H 0.000 -5.432 1.039 -2.426
ALC CE2 C CH2 0.000 -3.623 1.015 -3.599
ALC HE23 H H 0.000 -2.785 1.683 -3.810
ALC HE22 H H 0.000 -4.143 0.779 -4.530
ALC CD2 C CH2 0.000 -3.103 -0.274 -2.961
ALC HD22 H H 0.000 -2.411 -0.766 -3.649
ALC HD23 H H 0.000 -3.942 -0.941 -2.752
ALC C C C 0.000 -0.614 -2.166 0.912
ALC O O OC -0.500 0.529 -2.588 0.627
ALC OXT O OC -0.500 -1.331 -2.800 1.717
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
ALC N n/a CA START
ALC HN1 N . .
ALC HN2 N . .
ALC CA N C .
ALC HA CA . .
ALC CB CA CG .
ALC HB2 CB . .
ALC HB3 CB . .
ALC CG CB CD1 .
ALC HG CG . .
ALC CD1 CG CE1 .
ALC HD12 CD1 . .
ALC HD13 CD1 . .
ALC CE1 CD1 CZ .
ALC HE13 CE1 . .
ALC HE12 CE1 . .
ALC CZ CE1 CE2 .
ALC HZ3 CZ . .
ALC HZ2 CZ . .
ALC CE2 CZ CD2 .
ALC HE23 CE2 . .
ALC HE22 CE2 . .
ALC CD2 CE2 HD23 .
ALC HD22 CD2 . .
ALC HD23 CD2 . .
ALC C CA . END
ALC O C . .
ALC OXT C . .
ALC CG CD2 . 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
ALC CA N single 1.450 0.020
ALC C CA single 1.500 0.020
ALC CB CA single 1.524 0.020
ALC HA CA single 1.099 0.020
ALC O C deloc 1.250 0.020
ALC OXT C deloc 1.250 0.020
ALC CG CB single 1.524 0.020
ALC HB2 CB single 1.092 0.020
ALC HB3 CB single 1.092 0.020
ALC CG CD2 single 1.524 0.020
ALC CD1 CG single 1.524 0.020
ALC HG CG single 1.099 0.020
ALC CD2 CE2 single 1.524 0.020
ALC HD23 CD2 single 1.092 0.020
ALC HD22 CD2 single 1.092 0.020
ALC CE2 CZ single 1.524 0.020
ALC HE23 CE2 single 1.092 0.020
ALC HE22 CE2 single 1.092 0.020
ALC CZ CE1 single 1.524 0.020
ALC HZ3 CZ single 1.092 0.020
ALC HZ2 CZ single 1.092 0.020
ALC CE1 CD1 single 1.524 0.020
ALC HE13 CE1 single 1.092 0.020
ALC HE12 CE1 single 1.092 0.020
ALC HD12 CD1 single 1.092 0.020
ALC HD13 CD1 single 1.092 0.020
ALC HN1 N single 1.010 0.020
ALC 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
ALC HN1 N HN2 120.000 3.000
ALC HN1 N CA 120.000 3.000
ALC HN2 N CA 120.000 3.000
ALC N CA HA 109.470 3.000
ALC N CA CB 109.470 3.000
ALC N CA C 109.470 3.000
ALC HA CA CB 108.340 3.000
ALC HA CA C 108.810 3.000
ALC CB CA C 109.470 3.000
ALC CA CB HB2 109.470 3.000
ALC CA CB HB3 109.470 3.000
ALC CA CB CG 111.000 3.000
ALC HB2 CB HB3 107.900 3.000
ALC HB2 CB CG 109.470 3.000
ALC HB3 CB CG 109.470 3.000
ALC CB CG HG 108.340 3.000
ALC CB CG CD1 109.470 3.000
ALC CB CG CD2 109.470 3.000
ALC HG CG CD1 108.340 3.000
ALC HG CG CD2 108.340 3.000
ALC CD1 CG CD2 109.470 3.000
ALC CG CD1 HD12 109.470 3.000
ALC CG CD1 HD13 109.470 3.000
ALC CG CD1 CE1 111.000 3.000
ALC HD12 CD1 HD13 107.900 3.000
ALC HD12 CD1 CE1 109.470 3.000
ALC HD13 CD1 CE1 109.470 3.000
ALC CD1 CE1 HE13 109.470 3.000
ALC CD1 CE1 HE12 109.470 3.000
ALC CD1 CE1 CZ 111.000 3.000
ALC HE13 CE1 HE12 107.900 3.000
ALC HE13 CE1 CZ 109.470 3.000
ALC HE12 CE1 CZ 109.470 3.000
ALC CE1 CZ HZ3 109.470 3.000
ALC CE1 CZ HZ2 109.470 3.000
ALC CE1 CZ CE2 111.000 3.000
ALC HZ3 CZ HZ2 107.900 3.000
ALC HZ3 CZ CE2 109.470 3.000
ALC HZ2 CZ CE2 109.470 3.000
ALC CZ CE2 HE23 109.470 3.000
ALC CZ CE2 HE22 109.470 3.000
ALC CZ CE2 CD2 111.000 3.000
ALC HE23 CE2 HE22 107.900 3.000
ALC HE23 CE2 CD2 109.470 3.000
ALC HE22 CE2 CD2 109.470 3.000
ALC CE2 CD2 HD22 109.470 3.000
ALC CE2 CD2 HD23 109.470 3.000
ALC CE2 CD2 CG 111.000 3.000
ALC HD22 CD2 HD23 107.900 3.000
ALC HD22 CD2 CG 109.470 3.000
ALC HD23 CD2 CG 109.470 3.000
ALC CA C O 118.500 3.000
ALC CA C OXT 118.500 3.000
ALC 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
ALC var_1 HN2 N CA C 175.000 20.000 1
ALC var_2 N CA CB CG -60.022 20.000 3
ALC var_3 CA CB CG CD1 -59.923 20.000 3
ALC var_4 CB CG CD2 CE2 180.000 20.000 3
ALC var_5 CB CG CD1 CE1 180.000 20.000 3
ALC var_6 CG CD1 CE1 CZ 60.000 20.000 3
ALC var_7 CD1 CE1 CZ CE2 -60.000 20.000 3
ALC var_8 CE1 CZ CE2 CD2 60.000 20.000 3
ALC var_9 CZ CE2 CD2 CG -60.000 20.000 3
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
ALC chir_01 CA N C CB positiv
ALC chir_02 CG CB CD2 CD1 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
ALC plan-1 N 0.020
ALC plan-1 CA 0.020
ALC plan-1 HN1 0.020
ALC plan-1 HN2 0.020
ALC plan-2 C 0.020
ALC plan-2 CA 0.020
ALC plan-2 O 0.020
ALC plan-2 OXT 0.020
# ------------------------------------------------------
|
