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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
DAM DAM 'N-METHYL-ALPHA-BETA-DEHYDROALANINE ' non-polymer 13 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAM
#
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
DAM OXT O OC -0.500 0.000 0.000 0.000
DAM C C C 0.000 -1.085 -0.623 0.000
DAM O O OC -0.500 -1.088 -1.874 0.000
DAM CA C C 0.000 -2.361 0.117 0.000
DAM CB C C2 0.000 -2.358 1.452 0.000
DAM HB2 H H 0.000 -3.289 1.999 0.000
DAM HB1 H H 0.000 -1.423 1.994 0.000
DAM N N NH1 0.000 -3.574 -0.580 0.000
DAM H H H 0.000 -3.576 -1.590 0.000
DAM CM C CH3 0.000 -4.841 0.155 0.000
DAM HM3 H H 0.000 -4.899 0.766 -0.865
DAM HM2 H H 0.000 -5.651 -0.530 0.000
DAM HM1 H H 0.000 -4.899 0.766 0.865
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
DAM OXT n/a C START
DAM C OXT CA .
DAM O C . .
DAM CA C N .
DAM CB CA HB1 .
DAM HB2 CB . .
DAM HB1 CB . .
DAM N CA CM .
DAM H N . .
DAM CM N HM1 .
DAM HM3 CM . .
DAM HM2 CM . .
DAM HM1 CM . 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
DAM CM N single 1.450 0.020
DAM N CA single 1.330 0.020
DAM H N single 1.010 0.020
DAM HM1 CM single 1.059 0.020
DAM HM2 CM single 1.059 0.020
DAM HM3 CM single 1.059 0.020
DAM CB CA double 1.320 0.020
DAM CA C single 1.460 0.020
DAM HB1 CB single 1.077 0.020
DAM HB2 CB single 1.077 0.020
DAM O C deloc 1.250 0.020
DAM C OXT deloc 1.250 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
DAM OXT C O 123.000 3.000
DAM OXT C CA 120.000 3.000
DAM O C CA 120.000 3.000
DAM C CA CB 120.000 3.000
DAM C CA N 120.000 3.000
DAM CB CA N 120.000 3.000
DAM CA CB HB2 120.000 3.000
DAM CA CB HB1 120.000 3.000
DAM HB2 CB HB1 120.000 3.000
DAM CA N H 120.000 3.000
DAM CA N CM 121.500 3.000
DAM H N CM 118.500 3.000
DAM N CM HM3 109.470 3.000
DAM N CM HM2 109.470 3.000
DAM N CM HM1 109.470 3.000
DAM HM3 CM HM2 109.470 3.000
DAM HM3 CM HM1 109.470 3.000
DAM HM2 CM HM1 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
DAM var_1 OXT C CA N 180.000 20.000 1
DAM CONST_1 C CA CB HB1 0.000 0.000 0
DAM CONST_2 C CA N CM 180.000 0.000 0
DAM var_2 CA N CM HM1 -60.014 20.000 1
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
DAM plan-1 N 0.020
DAM plan-1 CM 0.020
DAM plan-1 CA 0.020
DAM plan-1 H 0.020
DAM plan-2 CA 0.020
DAM plan-2 N 0.020
DAM plan-2 CB 0.020
DAM plan-2 C 0.020
DAM plan-2 HB1 0.020
DAM plan-2 HB2 0.020
DAM plan-2 H 0.020
DAM plan-3 C 0.020
DAM plan-3 CA 0.020
DAM plan-3 O 0.020
DAM plan-3 OXT 0.020
# ------------------------------------------------------
|
