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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
OPR OPR 'C-(3-OXOPROPYL)ARGININE ' non-polymer 33 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OPR
#
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
OPR O3 O O 0.000 0.000 0.000 0.000
OPR C3 C C1 0.000 -0.570 0.564 -0.903
OPR H3 H H 0.000 -0.314 1.580 -1.150
OPR C2 C CH2 0.000 -1.639 -0.153 -1.685
OPR H21 H H 0.000 -1.757 -1.166 -1.295
OPR H22 H H 0.000 -1.349 -0.201 -2.737
OPR C1 C CH2 0.000 -2.963 0.603 -1.553
OPR H11 H H 0.000 -2.843 1.615 -1.943
OPR H12 H H 0.000 -3.250 0.651 -0.501
OPR C C C 0.000 -4.032 -0.115 -2.334
OPR O O O 0.000 -3.764 -1.127 -2.935
OPR CA C CH1 0.000 -5.436 0.431 -2.366
OPR HA H H 0.000 -5.407 1.525 -2.267
OPR N N NH2 0.000 -6.073 0.072 -3.641
OPR H2 H H 0.000 -5.536 -0.382 -4.371
OPR H H H 0.000 -7.053 0.276 -3.800
OPR CB C CH2 0.000 -6.241 -0.164 -1.210
OPR HB2 H H 0.000 -5.767 0.102 -0.263
OPR HB3 H H 0.000 -6.269 -1.252 -1.309
OPR CG C CH2 0.000 -7.667 0.389 -1.243
OPR HG2 H H 0.000 -8.138 0.123 -2.191
OPR HG3 H H 0.000 -7.636 1.476 -1.145
OPR CD C CH2 0.000 -8.472 -0.205 -0.088
OPR HD2 H H 0.000 -7.998 0.061 0.859
OPR HD3 H H 0.000 -8.500 -1.292 -0.187
OPR NE N NH1 0.000 -9.837 0.324 -0.117
OPR HE H H 0.000 -10.108 0.981 -0.835
OPR CZ C C 0.000 -10.750 -0.071 0.830
OPR NH2 N NH2 0.000 -12.032 0.427 0.801
OPR HH22 H H 0.000 -12.318 1.089 0.082
OPR HH21 H H 0.000 -12.718 0.142 1.498
OPR NH1 N N 0.000 -10.401 -0.917 1.758
OPR HH1 H H 0.000 -11.030 -1.202 2.428
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
OPR O3 n/a C3 START
OPR C3 O3 C2 .
OPR H3 C3 . .
OPR C2 C3 C1 .
OPR H21 C2 . .
OPR H22 C2 . .
OPR C1 C2 C .
OPR H11 C1 . .
OPR H12 C1 . .
OPR C C1 CA .
OPR O C . .
OPR CA C CB .
OPR HA CA . .
OPR N CA H .
OPR H2 N . .
OPR H N . .
OPR CB CA CG .
OPR HB2 CB . .
OPR HB3 CB . .
OPR CG CB CD .
OPR HG2 CG . .
OPR HG3 CG . .
OPR CD CG NE .
OPR HD2 CD . .
OPR HD3 CD . .
OPR NE CD CZ .
OPR HE NE . .
OPR CZ NE NH1 .
OPR NH2 CZ HH21 .
OPR HH22 NH2 . .
OPR HH21 NH2 . .
OPR NH1 CZ HH1 .
OPR HH1 NH1 . 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
OPR N CA single 1.450 0.020
OPR H N single 1.010 0.020
OPR H2 N single 1.010 0.020
OPR CB CA single 1.524 0.020
OPR CA C single 1.500 0.020
OPR HA CA single 1.099 0.020
OPR CG CB single 1.524 0.020
OPR HB2 CB single 1.092 0.020
OPR HB3 CB single 1.092 0.020
OPR CD CG single 1.524 0.020
OPR HG2 CG single 1.092 0.020
OPR HG3 CG single 1.092 0.020
OPR NE CD single 1.450 0.020
OPR HD2 CD single 1.092 0.020
OPR HD3 CD single 1.092 0.020
OPR CZ NE single 1.330 0.020
OPR HE NE single 1.010 0.020
OPR NH1 CZ double 1.260 0.020
OPR NH2 CZ single 1.332 0.020
OPR HH1 NH1 single 0.954 0.020
OPR HH21 NH2 single 1.010 0.020
OPR HH22 NH2 single 1.010 0.020
OPR O C double 1.220 0.020
OPR C C1 single 1.510 0.020
OPR C1 C2 single 1.524 0.020
OPR H11 C1 single 1.092 0.020
OPR H12 C1 single 1.092 0.020
OPR C2 C3 single 1.510 0.020
OPR H21 C2 single 1.092 0.020
OPR H22 C2 single 1.092 0.020
OPR C3 O3 double 1.220 0.020
OPR H3 C3 single 1.077 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
OPR O3 C3 H3 123.000 3.000
OPR O3 C3 C2 120.500 3.000
OPR H3 C3 C2 120.000 3.000
OPR C3 C2 H21 109.470 3.000
OPR C3 C2 H22 109.470 3.000
OPR C3 C2 C1 109.470 3.000
OPR H21 C2 H22 107.900 3.000
OPR H21 C2 C1 109.470 3.000
OPR H22 C2 C1 109.470 3.000
OPR C2 C1 H11 109.470 3.000
OPR C2 C1 H12 109.470 3.000
OPR C2 C1 C 109.470 3.000
OPR H11 C1 H12 107.900 3.000
OPR H11 C1 C 109.470 3.000
OPR H12 C1 C 109.470 3.000
OPR C1 C O 120.500 3.000
OPR C1 C CA 120.000 3.000
OPR O C CA 120.500 3.000
OPR C CA HA 108.810 3.000
OPR C CA N 109.470 3.000
OPR C CA CB 109.470 3.000
OPR HA CA N 109.470 3.000
OPR HA CA CB 108.340 3.000
OPR N CA CB 109.470 3.000
OPR CA N H2 120.000 3.000
OPR CA N H 120.000 3.000
OPR H2 N H 120.000 3.000
OPR CA CB HB2 109.470 3.000
OPR CA CB HB3 109.470 3.000
OPR CA CB CG 111.000 3.000
OPR HB2 CB HB3 107.900 3.000
OPR HB2 CB CG 109.470 3.000
OPR HB3 CB CG 109.470 3.000
OPR CB CG HG2 109.470 3.000
OPR CB CG HG3 109.470 3.000
OPR CB CG CD 111.000 3.000
OPR HG2 CG HG3 107.900 3.000
OPR HG2 CG CD 109.470 3.000
OPR HG3 CG CD 109.470 3.000
OPR CG CD HD2 109.470 3.000
OPR CG CD HD3 109.470 3.000
OPR CG CD NE 112.000 3.000
OPR HD2 CD HD3 107.900 3.000
OPR HD2 CD NE 109.470 3.000
OPR HD3 CD NE 109.470 3.000
OPR CD NE HE 118.500 3.000
OPR CD NE CZ 121.500 3.000
OPR HE NE CZ 120.000 3.000
OPR NE CZ NH2 120.000 3.000
OPR NE CZ NH1 120.000 3.000
OPR NH2 CZ NH1 120.000 3.000
OPR CZ NH2 HH22 120.000 3.000
OPR CZ NH2 HH21 120.000 3.000
OPR HH22 NH2 HH21 120.000 3.000
OPR CZ NH1 HH1 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
OPR var_1 O3 C3 C2 C1 119.948 20.000 1
OPR var_2 C3 C2 C1 C -179.970 20.000 3
OPR var_3 C2 C1 C CA -179.985 20.000 3
OPR var_4 C1 C CA CB -90.008 20.000 3
OPR var_5 C CA N H 173.829 20.000 1
OPR var_6 C CA CB CG -179.990 20.000 3
OPR var_7 CA CB CG CD -179.995 20.000 3
OPR var_8 CB CG CD NE 179.975 20.000 3
OPR var_9 CG CD NE CZ 179.955 20.000 3
OPR CONST_1 CD NE CZ NH1 0.000 0.000 0
OPR CONST_2 NE CZ NH2 HH21 180.000 0.000 0
OPR CONST_3 NE CZ NH1 HH1 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
OPR chir_01 CA N CB C negativ
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
OPR plan-1 N 0.020
OPR plan-1 CA 0.020
OPR plan-1 H 0.020
OPR plan-1 H2 0.020
OPR plan-2 NE 0.020
OPR plan-2 CD 0.020
OPR plan-2 CZ 0.020
OPR plan-2 HE 0.020
OPR plan-3 CZ 0.020
OPR plan-3 NE 0.020
OPR plan-3 NH1 0.020
OPR plan-3 NH2 0.020
OPR plan-3 HH1 0.020
OPR plan-3 HE 0.020
OPR plan-3 HH22 0.020
OPR plan-3 HH21 0.020
OPR plan-4 NH2 0.020
OPR plan-4 CZ 0.020
OPR plan-4 HH21 0.020
OPR plan-4 HH22 0.020
OPR plan-5 C 0.020
OPR plan-5 CA 0.020
OPR plan-5 O 0.020
OPR plan-5 C1 0.020
OPR plan-6 C3 0.020
OPR plan-6 C2 0.020
OPR plan-6 O3 0.020
OPR plan-6 H3 0.020
# ------------------------------------------------------
|
