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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
DLS DLS 'DI-ACETYL-LYSINE ' non-polymer 33 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DLS
#
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
DLS OXT O OC -0.500 0.000 0.000 0.000
DLS C C C 0.000 -0.832 -0.932 -0.065
DLS O O OC -0.500 -0.615 -1.914 -0.809
DLS CA C CH1 0.000 -2.097 -0.873 0.753
DLS HCA H H 0.000 -2.417 -1.893 1.007
DLS N N NH1 0.000 -1.846 -0.121 1.984
DLS H H H 0.000 -1.987 0.879 2.002
DLS C1 C C 0.000 -1.426 -0.761 3.093
DLS O1 O O 0.000 -1.256 -1.961 3.070
DLS C2 C CH3 0.000 -1.168 0.012 4.359
DLS H23 H H 0.000 -0.416 0.738 4.185
DLS H22 H H 0.000 -2.059 0.496 4.667
DLS H21 H H 0.000 -0.847 -0.651 5.120
DLS CB C CH2 0.000 -3.195 -0.179 -0.054
DLS HB2 H H 0.000 -3.381 -0.740 -0.972
DLS HB3 H H 0.000 -2.875 0.834 -0.307
DLS CG C CH2 0.000 -4.477 -0.118 0.776
DLS HG2 H H 0.000 -4.289 0.443 1.694
DLS HG3 H H 0.000 -4.795 -1.131 1.029
DLS CD C CH2 0.000 -5.576 0.576 -0.031
DLS HD2 H H 0.000 -5.761 0.015 -0.949
DLS HD3 H H 0.000 -5.255 1.589 -0.283
DLS CE C CH2 0.000 -6.859 0.638 0.799
DLS HE2 H H 0.000 -6.670 1.198 1.717
DLS HE3 H H 0.000 -7.176 -0.376 1.052
DLS NZ N NH1 0.000 -7.910 1.302 0.026
DLS HZ H H 0.000 -7.716 1.634 -0.907
DLS CH C C 0.000 -9.136 1.470 0.560
DLS OH O O 0.000 -9.368 1.071 1.681
DLS CH3 C CH3 0.000 -10.218 2.154 -0.235
DLS HH33 H H 0.000 -9.910 3.138 -0.479
DLS HH32 H H 0.000 -10.401 1.611 -1.126
DLS HH31 H H 0.000 -11.107 2.196 0.340
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
DLS OXT n/a C START
DLS C OXT CA .
DLS O C . .
DLS CA C CB .
DLS HCA CA . .
DLS N CA C1 .
DLS H N . .
DLS C1 N C2 .
DLS O1 C1 . .
DLS C2 C1 H21 .
DLS H23 C2 . .
DLS H22 C2 . .
DLS H21 C2 . .
DLS CB CA CG .
DLS HB2 CB . .
DLS HB3 CB . .
DLS CG CB CD .
DLS HG2 CG . .
DLS HG3 CG . .
DLS CD CG CE .
DLS HD2 CD . .
DLS HD3 CD . .
DLS CE CD NZ .
DLS HE2 CE . .
DLS HE3 CE . .
DLS NZ CE CH .
DLS HZ NZ . .
DLS CH NZ CH3 .
DLS OH CH . .
DLS CH3 CH HH31 .
DLS HH33 CH3 . .
DLS HH32 CH3 . .
DLS HH31 CH3 . 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
DLS C2 C1 single 1.500 0.020
DLS H21 C2 single 1.059 0.020
DLS H22 C2 single 1.059 0.020
DLS H23 C2 single 1.059 0.020
DLS O1 C1 double 1.220 0.020
DLS C1 N single 1.330 0.020
DLS N CA single 1.450 0.020
DLS H N single 1.010 0.020
DLS CA C single 1.500 0.020
DLS CB CA single 1.524 0.020
DLS HCA CA single 1.099 0.020
DLS O C deloc 1.250 0.020
DLS C OXT deloc 1.250 0.020
DLS CG CB single 1.524 0.020
DLS HB2 CB single 1.092 0.020
DLS HB3 CB single 1.092 0.020
DLS CD CG single 1.524 0.020
DLS HG2 CG single 1.092 0.020
DLS HG3 CG single 1.092 0.020
DLS CE CD single 1.524 0.020
DLS HD2 CD single 1.092 0.020
DLS HD3 CD single 1.092 0.020
DLS NZ CE single 1.450 0.020
DLS HE2 CE single 1.092 0.020
DLS HE3 CE single 1.092 0.020
DLS CH NZ single 1.330 0.020
DLS HZ NZ single 1.010 0.020
DLS CH3 CH single 1.500 0.020
DLS HH31 CH3 single 1.059 0.020
DLS HH32 CH3 single 1.059 0.020
DLS HH33 CH3 single 1.059 0.020
DLS OH CH double 1.220 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
DLS OXT C O 123.000 3.000
DLS OXT C CA 118.500 3.000
DLS O C CA 118.500 3.000
DLS C CA HCA 108.810 3.000
DLS C CA N 111.600 3.000
DLS C CA CB 109.470 3.000
DLS HCA CA N 108.550 3.000
DLS HCA CA CB 108.340 3.000
DLS N CA CB 110.000 3.000
DLS CA N H 118.500 3.000
DLS CA N C1 121.500 3.000
DLS H N C1 120.000 3.000
DLS N C1 O1 123.000 3.000
DLS N C1 C2 116.500 3.000
DLS O1 C1 C2 123.000 3.000
DLS C1 C2 H23 109.470 3.000
DLS C1 C2 H22 109.470 3.000
DLS C1 C2 H21 109.470 3.000
DLS H23 C2 H22 109.470 3.000
DLS H23 C2 H21 109.470 3.000
DLS H22 C2 H21 109.470 3.000
DLS CA CB HB2 109.470 3.000
DLS CA CB HB3 109.470 3.000
DLS CA CB CG 111.000 3.000
DLS HB2 CB HB3 107.900 3.000
DLS HB2 CB CG 109.470 3.000
DLS HB3 CB CG 109.470 3.000
DLS CB CG HG2 109.470 3.000
DLS CB CG HG3 109.470 3.000
DLS CB CG CD 111.000 3.000
DLS HG2 CG HG3 107.900 3.000
DLS HG2 CG CD 109.470 3.000
DLS HG3 CG CD 109.470 3.000
DLS CG CD HD2 109.470 3.000
DLS CG CD HD3 109.470 3.000
DLS CG CD CE 111.000 3.000
DLS HD2 CD HD3 107.900 3.000
DLS HD2 CD CE 109.470 3.000
DLS HD3 CD CE 109.470 3.000
DLS CD CE HE2 109.470 3.000
DLS CD CE HE3 109.470 3.000
DLS CD CE NZ 112.000 3.000
DLS HE2 CE HE3 107.900 3.000
DLS HE2 CE NZ 109.470 3.000
DLS HE3 CE NZ 109.470 3.000
DLS CE NZ HZ 118.500 3.000
DLS CE NZ CH 121.500 3.000
DLS HZ NZ CH 120.000 3.000
DLS NZ CH OH 123.000 3.000
DLS NZ CH CH3 116.500 3.000
DLS OH CH CH3 123.000 3.000
DLS CH CH3 HH33 109.470 3.000
DLS CH CH3 HH32 109.470 3.000
DLS CH CH3 HH31 109.470 3.000
DLS HH33 CH3 HH32 109.470 3.000
DLS HH33 CH3 HH31 109.470 3.000
DLS HH32 CH3 HH31 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
DLS var_1 OXT C CA CB 90.029 20.000 3
DLS var_2 C CA N C1 -90.002 20.000 3
DLS CONST_1 CA N C1 C2 180.000 0.000 0
DLS var_3 N C1 C2 H21 179.996 20.000 1
DLS var_4 C CA CB CG -179.953 20.000 3
DLS var_5 CA CB CG CD 179.985 20.000 3
DLS var_6 CB CG CD CE 179.982 20.000 3
DLS var_7 CG CD CE NZ -179.986 20.000 3
DLS var_8 CD CE NZ CH 179.984 20.000 3
DLS CONST_2 CE NZ CH CH3 180.000 0.000 0
DLS var_9 NZ CH CH3 HH31 179.981 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
DLS 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
DLS plan-1 C1 0.020
DLS plan-1 C2 0.020
DLS plan-1 O1 0.020
DLS plan-1 N 0.020
DLS plan-1 H 0.020
DLS plan-2 N 0.020
DLS plan-2 C1 0.020
DLS plan-2 CA 0.020
DLS plan-2 H 0.020
DLS plan-3 C 0.020
DLS plan-3 CA 0.020
DLS plan-3 O 0.020
DLS plan-3 OXT 0.020
DLS plan-4 NZ 0.020
DLS plan-4 CE 0.020
DLS plan-4 CH 0.020
DLS plan-4 HZ 0.020
DLS plan-5 CH 0.020
DLS plan-5 NZ 0.020
DLS plan-5 CH3 0.020
DLS plan-5 OH 0.020
DLS plan-5 HZ 0.020
# ------------------------------------------------------
|
