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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
DNM DNM 'N-METHYL-D-NORLEUCINE ' non-polymer 24 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DNM
#
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
DNM OXT O OC -0.500 0.000 0.000 0.000
DNM C C C 0.000 -0.615 0.341 -1.035
DNM O O OC -0.500 -0.754 -0.417 -2.021
DNM CA C CH1 0.000 -1.196 1.737 -0.926
DNM HA H H 0.000 -0.977 2.147 0.070
DNM N N NH1 0.000 -0.519 2.523 -1.928
DNM H H H 0.000 -0.984 2.999 -2.688
DNM C1 C CH3 0.000 0.925 2.545 -1.704
DNM HC3 H H 0.000 1.297 1.552 -1.687
DNM HC2 H H 0.000 1.398 3.083 -2.486
DNM HC1 H H 0.000 1.135 3.014 -0.778
DNM CB C CH2 0.000 -2.707 1.747 -1.157
DNM HB2 H H 0.000 -2.891 1.396 -2.175
DNM HB3 H H 0.000 -3.052 2.778 -1.061
DNM CG C CH2 0.000 -3.463 0.859 -0.165
DNM HG2 H H 0.000 -3.277 1.230 0.845
DNM HG3 H H 0.000 -3.083 -0.161 -0.253
DNM CD C CH2 0.000 -4.967 0.871 -0.446
DNM HD2 H H 0.000 -5.133 0.482 -1.453
DNM HD3 H H 0.000 -5.319 1.903 -0.393
DNM CE C CH3 0.000 -5.728 0.021 0.559
DNM HE3 H H 0.000 -5.563 0.394 1.537
DNM HE2 H H 0.000 -6.764 0.055 0.340
DNM HE1 H H 0.000 -5.389 -0.982 0.504
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
DNM OXT n/a C START
DNM C OXT CA .
DNM O C . .
DNM CA C CB .
DNM HA CA . .
DNM N CA C1 .
DNM H N . .
DNM C1 N HC1 .
DNM HC3 C1 . .
DNM HC2 C1 . .
DNM HC1 C1 . .
DNM CB CA CG .
DNM HB2 CB . .
DNM HB3 CB . .
DNM CG CB CD .
DNM HG2 CG . .
DNM HG3 CG . .
DNM CD CG CE .
DNM HD2 CD . .
DNM HD3 CD . .
DNM CE CD HE1 .
DNM HE3 CE . .
DNM HE2 CE . .
DNM HE1 CE . 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
DNM C1 N single 1.450 0.020
DNM HC1 C1 single 1.059 0.020
DNM HC2 C1 single 1.059 0.020
DNM HC3 C1 single 1.059 0.020
DNM N CA single 1.450 0.020
DNM H N single 1.010 0.020
DNM CA C single 1.500 0.020
DNM CB CA single 1.524 0.020
DNM HA CA single 1.099 0.020
DNM O C deloc 1.250 0.020
DNM C OXT deloc 1.250 0.020
DNM CG CB single 1.524 0.020
DNM HB2 CB single 1.092 0.020
DNM HB3 CB single 1.092 0.020
DNM CD CG single 1.524 0.020
DNM HG2 CG single 1.092 0.020
DNM HG3 CG single 1.092 0.020
DNM CE CD single 1.513 0.020
DNM HD2 CD single 1.092 0.020
DNM HD3 CD single 1.092 0.020
DNM HE1 CE single 1.059 0.020
DNM HE2 CE single 1.059 0.020
DNM HE3 CE 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
DNM OXT C O 123.000 3.000
DNM OXT C CA 118.500 3.000
DNM O C CA 118.500 3.000
DNM C CA HA 108.810 3.000
DNM C CA N 111.600 3.000
DNM C CA CB 109.470 3.000
DNM HA CA N 108.550 3.000
DNM HA CA CB 108.340 3.000
DNM N CA CB 110.000 3.000
DNM CA N H 118.500 3.000
DNM CA N C1 120.000 3.000
DNM H N C1 118.500 3.000
DNM N C1 HC3 109.470 3.000
DNM N C1 HC2 109.470 3.000
DNM N C1 HC1 109.470 3.000
DNM HC3 C1 HC2 109.470 3.000
DNM HC3 C1 HC1 109.470 3.000
DNM HC2 C1 HC1 109.470 3.000
DNM CA CB HB2 109.470 3.000
DNM CA CB HB3 109.470 3.000
DNM CA CB CG 111.000 3.000
DNM HB2 CB HB3 107.900 3.000
DNM HB2 CB CG 109.470 3.000
DNM HB3 CB CG 109.470 3.000
DNM CB CG HG2 109.470 3.000
DNM CB CG HG3 109.470 3.000
DNM CB CG CD 111.000 3.000
DNM HG2 CG HG3 107.900 3.000
DNM HG2 CG CD 109.470 3.000
DNM HG3 CG CD 109.470 3.000
DNM CG CD HD2 109.470 3.000
DNM CG CD HD3 109.470 3.000
DNM CG CD CE 111.000 3.000
DNM HD2 CD HD3 107.900 3.000
DNM HD2 CD CE 109.470 3.000
DNM HD3 CD CE 109.470 3.000
DNM CD CE HE3 109.470 3.000
DNM CD CE HE2 109.470 3.000
DNM CD CE HE1 109.470 3.000
DNM HE3 CE HE2 109.470 3.000
DNM HE3 CE HE1 109.470 3.000
DNM HE2 CE HE1 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
DNM var_1 OXT C CA CB -123.311 20.000 3
DNM var_2 C CA N C1 -59.548 20.000 3
DNM var_3 CA N C1 HC1 -63.204 20.000 1
DNM var_4 C CA CB CG 58.846 20.000 3
DNM var_5 CA CB CG CD -178.789 20.000 3
DNM var_6 CB CG CD CE -178.451 20.000 3
DNM var_7 CG CD CE HE1 -60.306 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
DNM 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
DNM plan-1 N 0.020
DNM plan-1 C1 0.020
DNM plan-1 CA 0.020
DNM plan-1 H 0.020
DNM plan-2 C 0.020
DNM plan-2 CA 0.020
DNM plan-2 O 0.020
DNM plan-2 OXT 0.020
# ------------------------------------------------------
|
