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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
CLV CLV '{(2S)-2-[(1S)-1-AMINOETHYL]-5-OXO-2,' non-polymer 23 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLV
#
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
CLV OXT O OC -0.500 0.000 0.000 0.000
CLV C3 C C 0.000 -1.224 -0.056 0.251
CLV O3 O OC -0.500 -1.614 -0.388 1.392
CLV CA3 C CH2 0.000 -2.229 0.277 -0.822
CLV HA31 H H 0.000 -2.100 -0.405 -1.665
CLV HA32 H H 0.000 -2.074 1.304 -1.159
CLV N3 N NR5 0.000 -3.584 0.138 -0.282
CLV C2 C CR5 0.000 -4.349 -0.974 -0.290
CLV O2 O O 0.000 -4.031 -2.051 -0.752
CLV CA2 C CR15 0.000 -5.642 -0.660 0.360
CLV HA2 H H 0.000 -6.454 -1.363 0.496
CLV N2 N NRD5 0.000 -5.660 0.559 0.737
CLV C1 C CH1 0.000 -4.382 1.182 0.376
CLV H1 H H 0.000 -3.866 1.537 1.279
CLV CA1 C CH1 0.000 -4.618 2.347 -0.586
CLV HA1 H H 0.000 -3.652 2.732 -0.940
CLV CB1 C CH3 0.000 -5.376 3.461 0.139
CLV HB13 H H 0.000 -4.806 3.798 0.966
CLV HB12 H H 0.000 -5.541 4.269 -0.527
CLV HB11 H H 0.000 -6.308 3.091 0.481
CLV N1 N NH2 0.000 -5.409 1.883 -1.733
CLV HN12 H H 0.000 -5.708 0.916 -1.790
CLV HN11 H H 0.000 -5.662 2.526 -2.474
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
CLV OXT n/a C3 START
CLV C3 OXT CA3 .
CLV O3 C3 . .
CLV CA3 C3 N3 .
CLV HA31 CA3 . .
CLV HA32 CA3 . .
CLV N3 CA3 C1 .
CLV C2 N3 CA2 .
CLV O2 C2 . .
CLV CA2 C2 N2 .
CLV HA2 CA2 . .
CLV N2 CA2 . .
CLV C1 N3 CA1 .
CLV H1 C1 . .
CLV CA1 C1 N1 .
CLV HA1 CA1 . .
CLV CB1 CA1 HB11 .
CLV HB13 CB1 . .
CLV HB12 CB1 . .
CLV HB11 CB1 . .
CLV N1 CA1 HN11 .
CLV HN12 N1 . .
CLV HN11 N1 . END
CLV C1 N2 . ADD
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
CLV N1 CA1 single 1.450 0.020
CLV HN11 N1 single 1.010 0.020
CLV HN12 N1 single 1.010 0.020
CLV CB1 CA1 single 1.524 0.020
CLV CA1 C1 single 1.524 0.020
CLV HA1 CA1 single 1.099 0.020
CLV HB11 CB1 single 1.059 0.020
CLV HB12 CB1 single 1.059 0.020
CLV HB13 CB1 single 1.059 0.020
CLV C1 N2 single 1.467 0.020
CLV C1 N3 single 1.485 0.020
CLV H1 C1 single 1.099 0.020
CLV N2 CA2 double 1.350 0.020
CLV N3 CA3 single 1.462 0.020
CLV C2 N3 single 1.337 0.020
CLV CA2 C2 single 1.387 0.020
CLV O2 C2 double 1.285 0.020
CLV HA2 CA2 single 1.083 0.020
CLV CA3 C3 single 1.510 0.020
CLV HA31 CA3 single 1.092 0.020
CLV HA32 CA3 single 1.092 0.020
CLV C3 OXT deloc 1.250 0.020
CLV O3 C3 deloc 1.250 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
CLV OXT C3 O3 123.000 3.000
CLV OXT C3 CA3 118.500 3.000
CLV O3 C3 CA3 118.500 3.000
CLV C3 CA3 HA31 109.470 3.000
CLV C3 CA3 HA32 109.470 3.000
CLV C3 CA3 N3 109.500 3.000
CLV HA31 CA3 HA32 107.900 3.000
CLV HA31 CA3 N3 109.500 3.000
CLV HA32 CA3 N3 109.500 3.000
CLV CA3 N3 C2 126.000 3.000
CLV CA3 N3 C1 108.000 3.000
CLV C2 N3 C1 126.000 3.000
CLV N3 C2 O2 108.000 3.000
CLV N3 C2 CA2 108.000 3.000
CLV O2 C2 CA2 108.000 3.000
CLV C2 CA2 HA2 126.000 3.000
CLV C2 CA2 N2 108.000 3.000
CLV HA2 CA2 N2 126.000 3.000
CLV CA2 N2 C1 108.000 3.000
CLV N3 C1 H1 109.470 3.000
CLV N3 C1 CA1 109.470 3.000
CLV N3 C1 N2 109.500 3.000
CLV H1 C1 CA1 108.340 3.000
CLV H1 C1 N2 109.500 3.000
CLV CA1 C1 N2 109.500 3.000
CLV C1 CA1 HA1 108.340 3.000
CLV C1 CA1 CB1 111.000 3.000
CLV C1 CA1 N1 109.470 3.000
CLV HA1 CA1 CB1 108.340 3.000
CLV HA1 CA1 N1 109.470 3.000
CLV CB1 CA1 N1 109.470 3.000
CLV CA1 CB1 HB13 109.470 3.000
CLV CA1 CB1 HB12 109.470 3.000
CLV CA1 CB1 HB11 109.470 3.000
CLV HB13 CB1 HB12 109.470 3.000
CLV HB13 CB1 HB11 109.470 3.000
CLV HB12 CB1 HB11 109.470 3.000
CLV CA1 N1 HN12 120.000 3.000
CLV CA1 N1 HN11 120.000 3.000
CLV HN12 N1 HN11 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
CLV var_1 OXT C3 CA3 N3 -179.984 20.000 3
CLV var_2 C3 CA3 N3 C1 90.036 20.000 1
CLV CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
CLV CONST_2 N3 C2 CA2 N2 0.000 0.000 0
CLV CONST_3 C2 CA2 N2 C1 0.000 0.000 0
CLV var_3 CA3 N3 C1 CA1 60.000 20.000 1
CLV CONST_4 N3 C1 N2 CA2 0.000 0.000 0
CLV var_4 N3 C1 CA1 N1 63.394 20.000 3
CLV var_5 C1 CA1 CB1 HB11 -59.979 20.000 3
CLV var_6 C1 CA1 N1 HN11 179.980 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
CLV chir_01 CA1 N1 CB1 C1 negativ
CLV chir_02 C1 CA1 N2 N3 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
CLV plan-1 N1 0.020
CLV plan-1 CA1 0.020
CLV plan-1 HN11 0.020
CLV plan-1 HN12 0.020
CLV plan-2 N2 0.020
CLV plan-2 C1 0.020
CLV plan-2 CA2 0.020
CLV plan-2 N3 0.020
CLV plan-2 C2 0.020
CLV plan-2 CA3 0.020
CLV plan-2 O2 0.020
CLV plan-2 HA2 0.020
CLV plan-3 C3 0.020
CLV plan-3 CA3 0.020
CLV plan-3 O3 0.020
CLV plan-3 OXT 0.020
# ------------------------------------------------------
|
