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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
ZZJ ZZJ 'N^2^-methyl-L-alaninamide ' non-polymer 17 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZZJ
#
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
ZZJ O O O 0.000 0.000 0.000 0.000
ZZJ C C C 0.000 -1.204 -0.106 -0.111
ZZJ NXT N NH2 0.000 -1.804 0.224 -1.273
ZZJ HXT2 H H 0.000 -1.255 0.561 -2.055
ZZJ HXT1 H H 0.000 -2.809 0.138 -1.371
ZZJ CA C CH1 0.000 -2.027 -0.606 1.047
ZZJ HA H H 0.000 -2.556 -1.523 0.751
ZZJ CB C CH3 0.000 -3.045 0.464 1.448
ZZJ HB3C H H 0.000 -2.536 1.348 1.733
ZZJ HB2C H H 0.000 -3.682 0.673 0.627
ZZJ HB1C H H 0.000 -3.625 0.114 2.262
ZZJ N N NH1 0.000 -1.145 -0.895 2.185
ZZJ H H H 0.000 -0.244 -0.465 2.335
ZZJ CM C CH3 0.000 -1.749 -1.894 3.078
ZZJ HM3C H H 0.000 -2.673 -1.529 3.449
ZZJ HM2C H H 0.000 -1.918 -2.795 2.544
ZZJ HM1C H H 0.000 -1.097 -2.087 3.891
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
ZZJ O n/a C START
ZZJ C O CA .
ZZJ NXT C HXT1 .
ZZJ HXT2 NXT . .
ZZJ HXT1 NXT . .
ZZJ CA C N .
ZZJ HA CA . .
ZZJ CB CA HB1C .
ZZJ HB3C CB . .
ZZJ HB2C CB . .
ZZJ HB1C CB . .
ZZJ N CA CM .
ZZJ H N . .
ZZJ CM N HM1C .
ZZJ HM3C CM . .
ZZJ HM2C CM . .
ZZJ HM1C 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
ZZJ N CA single 1.450 0.020
ZZJ CM N single 1.450 0.020
ZZJ CA C single 1.500 0.020
ZZJ CB CA single 1.524 0.020
ZZJ C O double 1.220 0.020
ZZJ NXT C single 1.332 0.020
ZZJ H N single 1.010 0.020
ZZJ HA CA single 1.099 0.020
ZZJ HM1C CM single 1.059 0.020
ZZJ HM2C CM single 1.059 0.020
ZZJ HM3C CM single 1.059 0.020
ZZJ HB1C CB single 1.059 0.020
ZZJ HB2C CB single 1.059 0.020
ZZJ HB3C CB single 1.059 0.020
ZZJ HXT1 NXT single 1.010 0.020
ZZJ HXT2 NXT 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
ZZJ O C NXT 123.000 3.000
ZZJ O C CA 120.500 3.000
ZZJ NXT C CA 120.000 3.000
ZZJ C NXT HXT2 120.000 3.000
ZZJ C NXT HXT1 120.000 3.000
ZZJ HXT2 NXT HXT1 120.000 3.000
ZZJ C CA HA 108.810 3.000
ZZJ C CA CB 109.470 3.000
ZZJ C CA N 111.600 3.000
ZZJ HA CA CB 108.340 3.000
ZZJ HA CA N 108.550 3.000
ZZJ CB CA N 110.000 3.000
ZZJ CA CB HB3C 109.470 3.000
ZZJ CA CB HB2C 109.470 3.000
ZZJ CA CB HB1C 109.470 3.000
ZZJ HB3C CB HB2C 109.470 3.000
ZZJ HB3C CB HB1C 109.470 3.000
ZZJ HB2C CB HB1C 109.470 3.000
ZZJ CA N H 118.500 3.000
ZZJ CA N CM 120.000 3.000
ZZJ H N CM 118.500 3.000
ZZJ N CM HM3C 109.470 3.000
ZZJ N CM HM2C 109.470 3.000
ZZJ N CM HM1C 109.470 3.000
ZZJ HM3C CM HM2C 109.470 3.000
ZZJ HM3C CM HM1C 109.470 3.000
ZZJ HM2C CM HM1C 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
ZZJ CONST_1 O C NXT HXT1 180.000 0.000 0
ZZJ var_1 O C CA N -0.018 20.000 3
ZZJ var_2 C CA CB HB1C -179.993 20.000 3
ZZJ var_3 C CA N CM -155.021 20.000 3
ZZJ var_4 CA N CM HM1C -179.970 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
ZZJ 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
ZZJ plan-1 N 0.020
ZZJ plan-1 CA 0.020
ZZJ plan-1 CM 0.020
ZZJ plan-1 H 0.020
ZZJ plan-2 C 0.020
ZZJ plan-2 CA 0.020
ZZJ plan-2 O 0.020
ZZJ plan-2 NXT 0.020
ZZJ plan-2 HXT2 0.020
ZZJ plan-2 HXT1 0.020
ZZJ plan-3 NXT 0.020
ZZJ plan-3 C 0.020
ZZJ plan-3 HXT1 0.020
ZZJ plan-3 HXT2 0.020
# ------------------------------------------------------
|
