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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
GSC GSC '2-ETHYLTHIO GLYCINE ' peptide 16 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GSC
#
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
GSC N N NH2 0.000 0.000 0.000 0.000
GSC HN1 H H 0.000 0.492 0.480 -0.744
GSC HN2 H H 0.000 0.420 -0.051 0.921
GSC CA C CH1 0.000 -1.308 -0.616 -0.253
GSC HA H H 0.000 -1.228 -1.706 -0.138
GSC S S S2 0.000 -2.519 0.028 0.932
GSC C1 C CH2 0.000 -1.747 -0.493 2.488
GSC H11 H H 0.000 -0.757 -0.039 2.571
GSC H12 H H 0.000 -1.649 -1.580 2.498
GSC C2 C CH3 0.000 -2.615 -0.046 3.665
GSC H23 H H 0.000 -2.710 1.010 3.657
GSC H22 H H 0.000 -3.577 -0.484 3.586
GSC H21 H H 0.000 -2.166 -0.350 4.576
GSC C C C 0.000 -1.754 -0.292 -1.655
GSC O O OC -0.500 -2.821 0.334 -1.842
GSC OXT O OC -0.500 -1.059 -0.648 -2.633
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
GSC N n/a CA START
GSC HN1 N . .
GSC HN2 N . .
GSC CA N C .
GSC HA CA . .
GSC S CA C1 .
GSC C1 S C2 .
GSC H11 C1 . .
GSC H12 C1 . .
GSC C2 C1 H21 .
GSC H23 C2 . .
GSC H22 C2 . .
GSC H21 C2 . .
GSC C CA . END
GSC O C . .
GSC OXT C . .
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
GSC CA N single 1.450 0.020
GSC C CA single 1.500 0.020
GSC S CA single 1.765 0.020
GSC HA CA single 1.099 0.020
GSC O C deloc 1.250 0.020
GSC OXT C deloc 1.250 0.020
GSC C1 S single 1.762 0.020
GSC C2 C1 single 1.513 0.020
GSC H11 C1 single 1.092 0.020
GSC H12 C1 single 1.092 0.020
GSC H21 C2 single 1.059 0.020
GSC H22 C2 single 1.059 0.020
GSC H23 C2 single 1.059 0.020
GSC HN1 N single 1.010 0.020
GSC HN2 N single 1.010 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
GSC HN1 N HN2 120.000 3.000
GSC HN1 N CA 120.000 3.000
GSC HN2 N CA 120.000 3.000
GSC N CA HA 109.470 3.000
GSC N CA S 109.500 3.000
GSC N CA C 109.470 3.000
GSC HA CA S 109.500 3.000
GSC HA CA C 108.810 3.000
GSC S CA C 109.500 3.000
GSC CA S C1 100.047 3.000
GSC S C1 H11 109.500 3.000
GSC S C1 H12 109.500 3.000
GSC S C1 C2 109.500 3.000
GSC H11 C1 H12 107.900 3.000
GSC H11 C1 C2 109.470 3.000
GSC H12 C1 C2 109.470 3.000
GSC C1 C2 H23 109.470 3.000
GSC C1 C2 H22 109.470 3.000
GSC C1 C2 H21 109.470 3.000
GSC H23 C2 H22 109.470 3.000
GSC H23 C2 H21 109.470 3.000
GSC H22 C2 H21 109.470 3.000
GSC CA C O 118.500 3.000
GSC CA C OXT 118.500 3.000
GSC O C OXT 123.000 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
GSC var_1 HN2 N CA C 175.000 20.000 1
GSC var_2 N CA S C1 -59.921 20.000 1
GSC var_3 CA S C1 C2 179.971 20.000 1
GSC var_4 S C1 C2 H21 179.940 20.000 3
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
GSC chir_01 CA N C S 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
GSC plan-1 N 0.020
GSC plan-1 CA 0.020
GSC plan-1 HN1 0.020
GSC plan-1 HN2 0.020
GSC plan-2 C 0.020
GSC plan-2 CA 0.020
GSC plan-2 O 0.020
GSC plan-2 OXT 0.020
# ------------------------------------------------------
|
