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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
DSE DSE 'N-METHYL-D-SERINE ' M-peptide 16 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSE
#
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
DSE OXT O OC -0.500 0.000 0.000 0.000
DSE C C C 0.000 -1.249 0.008 0.068
DSE O O OC -0.500 -1.833 -0.679 0.936
DSE CA C CH1 0.000 -2.052 0.845 -0.893
DSE HA H H 0.000 -3.026 0.368 -1.068
DSE CB C CH2 0.000 -2.266 2.238 -0.301
DSE HB2 H H 0.000 -2.847 2.844 -1.000
DSE HB3 H H 0.000 -1.298 2.712 -0.128
DSE OG O OH1 0.000 -2.972 2.128 0.937
DSE HG H H 0.000 -3.107 3.009 1.310
DSE N N NH1 0.000 -1.327 0.960 -2.165
DSE H H H 0.000 -0.658 1.675 -2.416
DSE CN C CH3 0.000 -1.761 -0.166 -3.002
DSE HN3 H H 0.000 -1.530 -1.081 -2.519
DSE HN2 H H 0.000 -2.808 -0.109 -3.162
DSE HN1 H H 0.000 -1.263 -0.129 -3.938
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
DSE OXT n/a C START
DSE C OXT CA .
DSE O C . .
DSE CA C N .
DSE HA CA . .
DSE CB CA OG .
DSE HB2 CB . .
DSE HB3 CB . .
DSE OG CB HG .
DSE HG OG . .
DSE N CA CN .
DSE H N . .
DSE CN N HN1 .
DSE HN3 CN . .
DSE HN2 CN . .
DSE HN1 CN . 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
DSE N CA single 1.450 0.020
DSE CN N single 1.450 0.020
DSE H N single 1.010 0.020
DSE CA C single 1.500 0.020
DSE CB CA single 1.524 0.020
DSE HA CA single 1.099 0.020
DSE O C deloc 1.250 0.020
DSE C OXT deloc 1.250 0.020
DSE OG CB single 1.432 0.020
DSE HB2 CB single 1.092 0.020
DSE HB3 CB single 1.092 0.020
DSE HN1 CN single 1.059 0.020
DSE HN2 CN single 1.059 0.020
DSE HN3 CN single 1.059 0.020
DSE HG OG single 0.967 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
DSE OXT C O 123.000 3.000
DSE OXT C CA 118.500 3.000
DSE O C CA 118.500 3.000
DSE C CA HA 108.810 3.000
DSE C CA CB 109.470 3.000
DSE C CA N 111.600 3.000
DSE HA CA CB 108.340 3.000
DSE HA CA N 108.550 3.000
DSE CB CA N 110.000 3.000
DSE CA CB HB2 109.470 3.000
DSE CA CB HB3 109.470 3.000
DSE CA CB OG 109.470 3.000
DSE HB2 CB HB3 107.900 3.000
DSE HB2 CB OG 109.470 3.000
DSE HB3 CB OG 109.470 3.000
DSE CB OG HG 109.470 3.000
DSE CA N H 118.500 3.000
DSE CA N CN 120.000 3.000
DSE H N CN 118.500 3.000
DSE N CN HN3 109.470 3.000
DSE N CN HN2 109.470 3.000
DSE N CN HN1 109.470 3.000
DSE HN3 CN HN2 109.470 3.000
DSE HN3 CN HN1 109.470 3.000
DSE HN2 CN HN1 109.470 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
DSE var_1 OXT C CA N 30.042 20.000 3
DSE var_2 C CA CB OG -60.009 20.000 3
DSE var_3 CA CB OG HG -179.979 20.000 1
DSE var_4 C CA N CN 89.990 20.000 3
DSE var_5 CA N CN HN1 -179.946 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
DSE chir_01 CA N C CB 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
DSE plan-1 N 0.020
DSE plan-1 CA 0.020
DSE plan-1 CN 0.020
DSE plan-1 H 0.020
DSE plan-2 C 0.020
DSE plan-2 CA 0.020
DSE plan-2 O 0.020
DSE plan-2 OXT 0.020
# ------------------------------------------------------
|
