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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
005 005 '(2S,3S)-3-amino-2-hydroxy-4-phenylbu' non-polymer 26 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_005
#
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
005 OXT O OC -0.500 0.000 0.000 0.000
005 C C C 0.000 -0.531 1.129 0.098
005 O O OC -0.500 -0.016 2.113 -0.478
005 CA C CH1 0.000 -1.792 1.303 0.902
005 HA H H 0.000 -1.631 0.928 1.922
005 OB2 O OH1 0.000 -2.139 2.687 0.953
005 HOB2 H H 0.000 -2.281 3.017 0.056
005 CB1 C CH1 0.000 -2.929 0.516 0.244
005 HB1 H H 0.000 -3.091 0.891 -0.776
005 N N NH2 0.000 -2.573 -0.908 0.192
005 HNA H H 0.000 -2.511 -1.388 -0.699
005 HN H H 0.000 -2.387 -1.421 1.046
005 CG C CH2 0.000 -4.210 0.692 1.061
005 HG H H 0.000 -4.425 1.756 1.177
005 HGA H H 0.000 -4.078 0.240 2.047
005 CD C CR6 0.000 -5.356 0.021 0.349
005 CE2 C CR16 0.000 -6.119 0.733 -0.557
005 HE2 H H 0.000 -5.894 1.773 -0.755
005 CZ2 C CR16 0.000 -7.169 0.116 -1.211
005 HZ2 H H 0.000 -7.766 0.674 -1.922
005 CH C CR16 0.000 -7.458 -1.211 -0.957
005 HH H H 0.000 -8.279 -1.695 -1.473
005 CZ1 C CR16 0.000 -6.700 -1.921 -0.046
005 HZ1 H H 0.000 -6.929 -2.960 0.156
005 CE1 C CR16 0.000 -5.648 -1.306 0.608
005 HE1 H H 0.000 -5.053 -1.862 1.322
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
005 OXT n/a C START
005 C OXT CA .
005 O C . .
005 CA C CB1 .
005 HA CA . .
005 OB2 CA HOB2 .
005 HOB2 OB2 . .
005 CB1 CA CG .
005 HB1 CB1 . .
005 N CB1 HN .
005 HNA N . .
005 HN N . .
005 CG CB1 CD .
005 HG CG . .
005 HGA CG . .
005 CD CG CE2 .
005 CE2 CD CZ2 .
005 HE2 CE2 . .
005 CZ2 CE2 CH .
005 HZ2 CZ2 . .
005 CH CZ2 CZ1 .
005 HH CH . .
005 CZ1 CH CE1 .
005 HZ1 CZ1 . .
005 CE1 CZ1 HE1 .
005 HE1 CE1 . END
005 CD CE1 . 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
005 CA C single 1.500 0.020
005 O C deloc 1.250 0.020
005 C OXT deloc 1.250 0.020
005 N CB1 single 1.450 0.020
005 HN N single 1.010 0.020
005 HNA N single 1.010 0.020
005 OB2 CA single 1.432 0.020
005 HA CA single 1.099 0.020
005 CD CG single 1.511 0.020
005 HG CG single 1.092 0.020
005 HGA CG single 1.092 0.020
005 CZ1 CH double 1.390 0.020
005 CH CZ2 single 1.390 0.020
005 HH CH single 1.083 0.020
005 CB1 CA single 1.524 0.020
005 CG CB1 single 1.524 0.020
005 HB1 CB1 single 1.099 0.020
005 HOB2 OB2 single 0.967 0.020
005 CD CE1 double 1.390 0.020
005 HE1 CE1 single 1.083 0.020
005 CE2 CD single 1.390 0.020
005 HE2 CE2 single 1.083 0.020
005 CE1 CZ1 single 1.390 0.020
005 HZ1 CZ1 single 1.083 0.020
005 CZ2 CE2 double 1.390 0.020
005 HZ2 CZ2 single 1.083 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
005 OXT C O 123.000 3.000
005 OXT C CA 118.500 3.000
005 O C CA 118.500 3.000
005 C CA HA 108.810 3.000
005 C CA OB2 109.470 3.000
005 C CA CB1 109.470 3.000
005 HA CA OB2 109.470 3.000
005 HA CA CB1 108.340 3.000
005 OB2 CA CB1 109.470 3.000
005 CA OB2 HOB2 109.470 3.000
005 CA CB1 HB1 108.340 3.000
005 CA CB1 N 109.470 3.000
005 CA CB1 CG 111.000 3.000
005 HB1 CB1 N 109.470 3.000
005 HB1 CB1 CG 108.340 3.000
005 N CB1 CG 109.470 3.000
005 CB1 N HNA 120.000 3.000
005 CB1 N HN 120.000 3.000
005 HNA N HN 120.000 3.000
005 CB1 CG HG 109.470 3.000
005 CB1 CG HGA 109.470 3.000
005 CB1 CG CD 109.470 3.000
005 HG CG HGA 107.900 3.000
005 HG CG CD 109.470 3.000
005 HGA CG CD 109.470 3.000
005 CG CD CE2 120.000 3.000
005 CG CD CE1 120.000 3.000
005 CE2 CD CE1 120.000 3.000
005 CD CE2 HE2 120.000 3.000
005 CD CE2 CZ2 120.000 3.000
005 HE2 CE2 CZ2 120.000 3.000
005 CE2 CZ2 HZ2 120.000 3.000
005 CE2 CZ2 CH 120.000 3.000
005 HZ2 CZ2 CH 120.000 3.000
005 CZ2 CH HH 120.000 3.000
005 CZ2 CH CZ1 120.000 3.000
005 HH CH CZ1 120.000 3.000
005 CH CZ1 HZ1 120.000 3.000
005 CH CZ1 CE1 120.000 3.000
005 HZ1 CZ1 CE1 120.000 3.000
005 CZ1 CE1 HE1 120.000 3.000
005 CZ1 CE1 CD 120.000 3.000
005 HE1 CE1 CD 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
005 var_1 OXT C CA CB1 -64.663 20.000 3
005 var_2 C CA OB2 HOB2 60.033 20.000 1
005 var_3 C CA CB1 CG 179.950 20.000 3
005 var_4 CA CB1 N HN 59.984 20.000 1
005 var_5 CA CB1 CG CD 174.972 20.000 3
005 var_6 CB1 CG CD CE2 -90.305 20.000 2
005 CONST_1 CG CD CE1 CZ1 180.000 0.000 0
005 CONST_2 CG CD CE2 CZ2 180.000 0.000 0
005 CONST_3 CD CE2 CZ2 CH 0.000 0.000 0
005 CONST_4 CE2 CZ2 CH CZ1 0.000 0.000 0
005 CONST_5 CZ2 CH CZ1 CE1 0.000 0.000 0
005 CONST_6 CH CZ1 CE1 CD 0.000 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
005 chir_01 CA C CB1 OB2 positiv
005 chir_02 CB1 N CA CG 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
005 plan-1 C 0.020
005 plan-1 O 0.020
005 plan-1 CA 0.020
005 plan-1 OXT 0.020
005 plan-2 N 0.020
005 plan-2 CB1 0.020
005 plan-2 HN 0.020
005 plan-2 HNA 0.020
005 plan-3 CD 0.020
005 plan-3 CG 0.020
005 plan-3 CE1 0.020
005 plan-3 CE2 0.020
005 plan-3 CH 0.020
005 plan-3 CZ1 0.020
005 plan-3 CZ2 0.020
005 plan-3 HH 0.020
005 plan-3 HE1 0.020
005 plan-3 HE2 0.020
005 plan-3 HZ1 0.020
005 plan-3 HZ2 0.020
# ------------------------------------------------------
|
