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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
ALM ALM '1-METHYL-ALANINAL ' non-polymer 15 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALM
#
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
ALM O O O 0.000 0.000 0.000 0.000
ALM C C C 0.000 -0.635 0.368 0.957
ALM CM C CH3 0.000 -0.036 1.356 1.923
ALM HM3 H H 0.000 -0.637 2.229 1.956
ALM HM2 H H 0.000 0.010 0.924 2.890
ALM HM1 H H 0.000 0.941 1.614 1.607
ALM CA C CH1 0.000 -2.028 -0.159 1.185
ALM HA H H 0.000 -2.627 0.602 1.704
ALM CB C CH3 0.000 -1.960 -1.426 2.039
ALM HB3 H H 0.000 -1.383 -2.160 1.540
ALM HB2 H H 0.000 -1.512 -1.200 2.972
ALM HB1 H H 0.000 -2.939 -1.797 2.200
ALM N N NH2 0.000 -2.649 -0.474 -0.108
ALM H2 H H 0.000 -2.178 -0.238 -0.973
ALM H H H 0.000 -3.554 -0.929 -0.143
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
ALM O n/a C START
ALM C O CA .
ALM CM C HM1 .
ALM HM3 CM . .
ALM HM2 CM . .
ALM HM1 CM . .
ALM CA C N .
ALM HA CA . .
ALM CB CA HB1 .
ALM HB3 CB . .
ALM HB2 CB . .
ALM HB1 CB . .
ALM N CA H .
ALM H2 N . .
ALM H N . END
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
ALM N CA single 1.450 0.020
ALM H N single 1.010 0.020
ALM H2 N single 1.010 0.020
ALM CA C single 1.500 0.020
ALM CB CA single 1.524 0.020
ALM HA CA single 1.099 0.020
ALM C O double 1.220 0.020
ALM CM C single 1.500 0.020
ALM HB1 CB single 1.059 0.020
ALM HB2 CB single 1.059 0.020
ALM HB3 CB single 1.059 0.020
ALM HM1 CM single 1.059 0.020
ALM HM2 CM single 1.059 0.020
ALM HM3 CM single 1.059 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
ALM O C CM 123.000 3.000
ALM O C CA 120.500 3.000
ALM CM C CA 120.000 3.000
ALM C CM HM3 109.470 3.000
ALM C CM HM2 109.470 3.000
ALM C CM HM1 109.470 3.000
ALM HM3 CM HM2 109.470 3.000
ALM HM3 CM HM1 109.470 3.000
ALM HM2 CM HM1 109.470 3.000
ALM C CA HA 108.810 3.000
ALM C CA CB 109.470 3.000
ALM C CA N 109.470 3.000
ALM HA CA CB 108.340 3.000
ALM HA CA N 109.470 3.000
ALM CB CA N 109.470 3.000
ALM CA CB HB3 109.470 3.000
ALM CA CB HB2 109.470 3.000
ALM CA CB HB1 109.470 3.000
ALM HB3 CB HB2 109.470 3.000
ALM HB3 CB HB1 109.470 3.000
ALM HB2 CB HB1 109.470 3.000
ALM CA N H2 120.000 3.000
ALM CA N H 120.000 3.000
ALM H2 N H 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
ALM var_1 O C CM HM1 -0.112 20.000 1
ALM var_2 O C CA N -29.896 20.000 3
ALM var_3 C CA CB HB1 179.974 20.000 3
ALM var_4 C CA N H 173.725 20.000 1
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
ALM 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
ALM plan-1 N 0.020
ALM plan-1 CA 0.020
ALM plan-1 H 0.020
ALM plan-1 H2 0.020
ALM plan-2 C 0.020
ALM plan-2 CA 0.020
ALM plan-2 O 0.020
ALM plan-2 CM 0.020
# ------------------------------------------------------
|
