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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
INC INC '2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PE' non-polymer 31 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_INC
#
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
INC O2 O O -0.500 0.000 0.000 0.000
INC C2 C C 0.000 -0.419 0.571 -1.031
INC O3 O O2 -0.500 0.387 1.140 -1.802
INC C3 C CH3 0.000 1.865 1.177 -1.555
INC H33 H H 0.000 2.074 1.660 -0.629
INC H32 H H 0.000 2.260 0.189 -1.519
INC H31 H H 0.000 2.357 1.711 -2.334
INC CA2 C CH1 0.000 -1.892 0.575 -1.345
INC HA2 H H 0.000 -2.146 1.488 -1.901
INC CB2 C CH2 0.000 -2.237 -0.650 -2.194
INC HB21 H H 0.000 -2.019 -1.557 -1.626
INC HB22 H H 0.000 -1.637 -0.639 -3.106
INC CG2 C CH1 0.000 -3.722 -0.617 -2.557
INC HG2 H H 0.000 -4.322 -0.521 -1.642
INC CD2 C CH3 0.000 -4.098 -1.913 -3.281
INC HD23 H H 0.000 -3.829 -2.744 -2.681
INC HD22 H H 0.000 -5.142 -1.929 -3.458
INC HD21 H H 0.000 -3.583 -1.965 -4.205
INC CD1 C CH3 0.000 -3.996 0.575 -3.474
INC HD13 H H 0.000 -3.735 1.473 -2.975
INC HD12 H H 0.000 -3.418 0.483 -4.357
INC HD11 H H 0.000 -5.024 0.599 -3.727
INC N2 N N 0.000 -2.657 0.535 -0.097
INC OH2 O OH1 0.000 -3.470 1.634 0.271
INC HO2 H H 0.000 -3.907 1.451 1.116
INC C1 C C 0.000 -2.587 -0.548 0.702
INC O1 O O 0.000 -1.891 -1.490 0.387
INC CA1 C CH3 0.000 -3.375 -0.589 1.986
INC HA13 H H 0.000 -3.198 -1.510 2.480
INC HA12 H H 0.000 -3.073 0.210 2.613
INC HA11 H H 0.000 -4.408 -0.498 1.771
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
INC O2 n/a C2 START
INC C2 O2 CA2 .
INC O3 C2 C3 .
INC C3 O3 H31 .
INC H33 C3 . .
INC H32 C3 . .
INC H31 C3 . .
INC CA2 C2 N2 .
INC HA2 CA2 . .
INC CB2 CA2 CG2 .
INC HB21 CB2 . .
INC HB22 CB2 . .
INC CG2 CB2 CD1 .
INC HG2 CG2 . .
INC CD2 CG2 HD21 .
INC HD23 CD2 . .
INC HD22 CD2 . .
INC HD21 CD2 . .
INC CD1 CG2 HD11 .
INC HD13 CD1 . .
INC HD12 CD1 . .
INC HD11 CD1 . .
INC N2 CA2 C1 .
INC OH2 N2 HO2 .
INC HO2 OH2 . .
INC C1 N2 CA1 .
INC O1 C1 . .
INC CA1 C1 HA11 .
INC HA13 CA1 . .
INC HA12 CA1 . .
INC HA11 CA1 . 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
INC CA1 C1 single 1.500 0.020
INC HA11 CA1 single 1.059 0.020
INC HA12 CA1 single 1.059 0.020
INC HA13 CA1 single 1.059 0.020
INC O1 C1 double 1.220 0.020
INC C1 N2 single 1.330 0.020
INC OH2 N2 single 1.392 0.020
INC N2 CA2 single 1.455 0.020
INC HO2 OH2 single 0.967 0.020
INC CB2 CA2 single 1.524 0.020
INC CA2 C2 single 1.500 0.020
INC HA2 CA2 single 1.099 0.020
INC CG2 CB2 single 1.524 0.020
INC HB21 CB2 single 1.092 0.020
INC HB22 CB2 single 1.092 0.020
INC CD1 CG2 single 1.524 0.020
INC CD2 CG2 single 1.524 0.020
INC HG2 CG2 single 1.099 0.020
INC HD11 CD1 single 1.059 0.020
INC HD12 CD1 single 1.059 0.020
INC HD13 CD1 single 1.059 0.020
INC HD21 CD2 single 1.059 0.020
INC HD22 CD2 single 1.059 0.020
INC HD23 CD2 single 1.059 0.020
INC C2 O2 deloc 1.220 0.020
INC O3 C2 deloc 1.454 0.020
INC C3 O3 single 1.426 0.020
INC H31 C3 single 1.059 0.020
INC H32 C3 single 1.059 0.020
INC H33 C3 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
INC O2 C2 O3 119.000 3.000
INC O2 C2 CA2 120.500 3.000
INC O3 C2 CA2 120.000 3.000
INC C2 O3 C3 120.000 3.000
INC O3 C3 H33 109.470 3.000
INC O3 C3 H32 109.470 3.000
INC O3 C3 H31 109.470 3.000
INC H33 C3 H32 109.470 3.000
INC H33 C3 H31 109.470 3.000
INC H32 C3 H31 109.470 3.000
INC C2 CA2 HA2 108.810 3.000
INC C2 CA2 CB2 109.470 3.000
INC C2 CA2 N2 111.600 3.000
INC HA2 CA2 CB2 108.340 3.000
INC HA2 CA2 N2 109.470 3.000
INC CB2 CA2 N2 105.000 3.000
INC CA2 CB2 HB21 109.470 3.000
INC CA2 CB2 HB22 109.470 3.000
INC CA2 CB2 CG2 111.000 3.000
INC HB21 CB2 HB22 107.900 3.000
INC HB21 CB2 CG2 109.470 3.000
INC HB22 CB2 CG2 109.470 3.000
INC CB2 CG2 HG2 108.340 3.000
INC CB2 CG2 CD2 111.000 3.000
INC CB2 CG2 CD1 111.000 3.000
INC HG2 CG2 CD2 108.340 3.000
INC HG2 CG2 CD1 108.340 3.000
INC CD2 CG2 CD1 111.000 3.000
INC CG2 CD2 HD23 109.470 3.000
INC CG2 CD2 HD22 109.470 3.000
INC CG2 CD2 HD21 109.470 3.000
INC HD23 CD2 HD22 109.470 3.000
INC HD23 CD2 HD21 109.470 3.000
INC HD22 CD2 HD21 109.470 3.000
INC CG2 CD1 HD13 109.470 3.000
INC CG2 CD1 HD12 109.470 3.000
INC CG2 CD1 HD11 109.470 3.000
INC HD13 CD1 HD12 109.470 3.000
INC HD13 CD1 HD11 109.470 3.000
INC HD12 CD1 HD11 109.470 3.000
INC CA2 N2 OH2 120.000 3.000
INC CA2 N2 C1 121.000 3.000
INC OH2 N2 C1 120.000 3.000
INC N2 OH2 HO2 109.470 3.000
INC N2 C1 O1 123.000 3.000
INC N2 C1 CA1 116.500 3.000
INC O1 C1 CA1 123.000 3.000
INC C1 CA1 HA13 109.470 3.000
INC C1 CA1 HA12 109.470 3.000
INC C1 CA1 HA11 109.470 3.000
INC HA13 CA1 HA12 109.470 3.000
INC HA13 CA1 HA11 109.470 3.000
INC HA12 CA1 HA11 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
INC var_1 O2 C2 O3 C3 -0.003 20.000 1
INC var_2 C2 O3 C3 H31 179.970 20.000 1
INC var_3 O2 C2 CA2 N2 30.037 20.000 3
INC var_4 C2 CA2 CB2 CG2 -177.821 20.000 3
INC var_5 CA2 CB2 CG2 CD1 65.913 20.000 3
INC var_6 CB2 CG2 CD2 HD21 -64.926 20.000 3
INC var_7 CB2 CG2 CD1 HD11 179.997 20.000 3
INC var_8 C2 CA2 N2 C1 -65.133 20.000 3
INC var_9 CA2 N2 OH2 HO2 179.957 20.000 1
INC CONST_1 CA2 N2 C1 CA1 180.000 0.000 0
INC var_10 N2 C1 CA1 HA11 59.978 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
INC chir_01 CA2 N2 CB2 C2 positiv
INC chir_02 CG2 CB2 CD1 CD2 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
INC plan-1 C1 0.020
INC plan-1 CA1 0.020
INC plan-1 O1 0.020
INC plan-1 N2 0.020
INC plan-2 N2 0.020
INC plan-2 C1 0.020
INC plan-2 OH2 0.020
INC plan-2 CA2 0.020
INC plan-3 C2 0.020
INC plan-3 CA2 0.020
INC plan-3 O2 0.020
INC plan-3 O3 0.020
# ------------------------------------------------------
|
