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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
OLN OLN '(S)-2-ACETAMIDO-5-UREIDOPENTANOIC AC' non-polymer 29 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OLN
#
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
OLN O1 O O 0.000 0.000 0.000 0.000
OLN C1 C C 0.000 -0.592 0.980 0.398
OLN C2 C CH3 0.000 0.140 2.032 1.189
OLN H23 H H 0.000 0.086 2.960 0.681
OLN H22 H H 0.000 -0.304 2.129 2.146
OLN H21 H H 0.000 1.155 1.750 1.299
OLN N1 N NH1 0.000 -1.905 1.127 0.133
OLN HN1 H H 0.000 -2.398 1.943 0.465
OLN CA C CH1 0.000 -2.616 0.105 -0.635
OLN HA H H 0.000 -2.153 -0.876 -0.457
OLN C C C 0.000 -2.541 0.437 -2.104
OLN OXT O OC -0.500 -2.466 1.630 -2.473
OLN O O OC -0.500 -2.551 -0.482 -2.953
OLN CB C CH2 0.000 -4.082 0.063 -0.197
OLN HB1 H H 0.000 -4.611 -0.701 -0.771
OLN HB2 H H 0.000 -4.543 1.036 -0.377
OLN CG C CH2 0.000 -4.158 -0.272 1.293
OLN HG1 H H 0.000 -3.627 0.491 1.865
OLN HG2 H H 0.000 -3.696 -1.246 1.471
OLN CD C CH2 0.000 -5.623 -0.314 1.731
OLN HD1 H H 0.000 -6.152 -1.077 1.157
OLN HD2 H H 0.000 -6.084 0.659 1.552
OLN NE N NH1 0.000 -5.697 -0.635 3.158
OLN HNE H H 0.000 -4.850 -0.788 3.686
OLN CZ C C 0.000 -6.896 -0.727 3.768
OLN O2 O O 0.000 -7.916 -0.540 3.133
OLN NH2 N NH2 0.000 -6.965 -1.022 5.081
OLN HH22 H H 0.000 -6.118 -1.177 5.614
OLN HH21 H H 0.000 -7.863 -1.092 5.543
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
OLN O1 n/a C1 START
OLN C1 O1 N1 .
OLN C2 C1 H21 .
OLN H23 C2 . .
OLN H22 C2 . .
OLN H21 C2 . .
OLN N1 C1 CA .
OLN HN1 N1 . .
OLN CA N1 CB .
OLN HA CA . .
OLN C CA O .
OLN OXT C . .
OLN O C . .
OLN CB CA CG .
OLN HB1 CB . .
OLN HB2 CB . .
OLN CG CB CD .
OLN HG1 CG . .
OLN HG2 CG . .
OLN CD CG NE .
OLN HD1 CD . .
OLN HD2 CD . .
OLN NE CD CZ .
OLN HNE NE . .
OLN CZ NE NH2 .
OLN O2 CZ . .
OLN NH2 CZ HH21 .
OLN HH22 NH2 . .
OLN HH21 NH2 . 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
OLN C CA single 1.500 0.020
OLN CB CA single 1.524 0.020
OLN CA N1 single 1.450 0.020
OLN HA CA single 1.099 0.020
OLN O C deloc 1.250 0.020
OLN OXT C deloc 1.250 0.020
OLN CG CB single 1.524 0.020
OLN HB1 CB single 1.092 0.020
OLN HB2 CB single 1.092 0.020
OLN CD CG single 1.524 0.020
OLN HG1 CG single 1.092 0.020
OLN HG2 CG single 1.092 0.020
OLN NE CD single 1.450 0.020
OLN HD1 CD single 1.092 0.020
OLN HD2 CD single 1.092 0.020
OLN CZ NE single 1.330 0.020
OLN HNE NE single 1.010 0.020
OLN O2 CZ double 1.220 0.020
OLN NH2 CZ single 1.332 0.020
OLN HH21 NH2 single 1.010 0.020
OLN HH22 NH2 single 1.010 0.020
OLN N1 C1 single 1.330 0.020
OLN HN1 N1 single 1.010 0.020
OLN C1 O1 double 1.220 0.020
OLN C2 C1 single 1.500 0.020
OLN H21 C2 single 1.059 0.020
OLN H22 C2 single 1.059 0.020
OLN H23 C2 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
OLN O1 C1 C2 123.000 3.000
OLN O1 C1 N1 123.000 3.000
OLN C2 C1 N1 116.500 3.000
OLN C1 C2 H23 109.470 3.000
OLN C1 C2 H22 109.470 3.000
OLN C1 C2 H21 109.470 3.000
OLN H23 C2 H22 109.470 3.000
OLN H23 C2 H21 109.470 3.000
OLN H22 C2 H21 109.470 3.000
OLN C1 N1 HN1 120.000 3.000
OLN C1 N1 CA 121.500 3.000
OLN HN1 N1 CA 118.500 3.000
OLN N1 CA HA 108.550 3.000
OLN N1 CA C 111.600 3.000
OLN N1 CA CB 110.000 3.000
OLN HA CA C 108.810 3.000
OLN HA CA CB 108.340 3.000
OLN C CA CB 109.470 3.000
OLN CA C OXT 118.500 3.000
OLN CA C O 118.500 3.000
OLN OXT C O 123.000 3.000
OLN CA CB HB1 109.470 3.000
OLN CA CB HB2 109.470 3.000
OLN CA CB CG 111.000 3.000
OLN HB1 CB HB2 107.900 3.000
OLN HB1 CB CG 109.470 3.000
OLN HB2 CB CG 109.470 3.000
OLN CB CG HG1 109.470 3.000
OLN CB CG HG2 109.470 3.000
OLN CB CG CD 111.000 3.000
OLN HG1 CG HG2 107.900 3.000
OLN HG1 CG CD 109.470 3.000
OLN HG2 CG CD 109.470 3.000
OLN CG CD HD1 109.470 3.000
OLN CG CD HD2 109.470 3.000
OLN CG CD NE 112.000 3.000
OLN HD1 CD HD2 107.900 3.000
OLN HD1 CD NE 109.470 3.000
OLN HD2 CD NE 109.470 3.000
OLN CD NE HNE 118.500 3.000
OLN CD NE CZ 121.500 3.000
OLN HNE NE CZ 120.000 3.000
OLN NE CZ O2 123.000 3.000
OLN NE CZ NH2 120.000 3.000
OLN O2 CZ NH2 123.000 3.000
OLN CZ NH2 HH22 120.000 3.000
OLN CZ NH2 HH21 120.000 3.000
OLN HH22 NH2 HH21 120.000 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
OLN var_1 O1 C1 C2 H21 -0.009 20.000 1
OLN CONST_1 O1 C1 N1 CA 0.000 0.000 0
OLN var_2 C1 N1 CA CB 150.008 20.000 3
OLN var_3 N1 CA C O 149.947 20.000 3
OLN var_4 N1 CA CB CG -59.905 20.000 3
OLN var_5 CA CB CG CD 180.000 20.000 3
OLN var_6 CB CG CD NE 179.989 20.000 3
OLN var_7 CG CD NE CZ -179.982 20.000 3
OLN CONST_2 CD NE CZ NH2 180.000 0.000 0
OLN CONST_3 NE CZ NH2 HH21 180.000 0.000 0
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
OLN chir_01 CA C CB N1 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
OLN plan-1 C 0.020
OLN plan-1 CA 0.020
OLN plan-1 O 0.020
OLN plan-1 OXT 0.020
OLN plan-2 NE 0.020
OLN plan-2 CD 0.020
OLN plan-2 CZ 0.020
OLN plan-2 HNE 0.020
OLN plan-3 CZ 0.020
OLN plan-3 NE 0.020
OLN plan-3 O2 0.020
OLN plan-3 NH2 0.020
OLN plan-3 HNE 0.020
OLN plan-3 HH22 0.020
OLN plan-3 HH21 0.020
OLN plan-4 NH2 0.020
OLN plan-4 CZ 0.020
OLN plan-4 HH21 0.020
OLN plan-4 HH22 0.020
OLN plan-5 N1 0.020
OLN plan-5 CA 0.020
OLN plan-5 C1 0.020
OLN plan-5 HN1 0.020
OLN plan-6 C1 0.020
OLN plan-6 N1 0.020
OLN plan-6 O1 0.020
OLN plan-6 C2 0.020
OLN plan-6 HN1 0.020
# ------------------------------------------------------
|
