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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
SCS SCS '3-(ethyldisulfanyl)-L-alanine ' peptide 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCS
#
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
SCS N N NH2 0.000 0.000 0.000 0.000
SCS HN1 H H 0.000 0.781 0.532 -0.366
SCS HN2 H H 0.000 -0.541 0.377 0.769
SCS CA C CH1 0.000 -0.344 -1.306 -0.578
SCS H11 H H 0.000 -0.186 -2.092 0.173
SCS CB C CH2 0.000 -1.811 -1.302 -1.011
SCS H3 H H 0.000 -2.041 -2.238 -1.525
SCS H4 H H 0.000 -1.989 -0.464 -1.688
SCS SG S S2 0.000 -2.873 -1.136 0.451
SCS SD S S2 0.000 -2.725 0.858 0.904
SCS CZ C CH2 0.000 -3.981 1.613 -0.165
SCS H8 H H 0.000 -3.848 1.257 -1.188
SCS H9 H H 0.000 -3.872 2.699 -0.141
SCS CE C CH3 0.000 -5.375 1.227 0.334
SCS H7 H H 0.000 -5.506 1.571 1.329
SCS H6 H H 0.000 -6.111 1.667 -0.288
SCS H5 H H 0.000 -5.483 0.172 0.312
SCS C C C 0.000 0.531 -1.572 -1.776
SCS O O OC -0.500 1.107 -0.624 -2.353
SCS OXT O OC -0.500 0.683 -2.743 -2.192
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
SCS N n/a CA START
SCS HN1 N . .
SCS HN2 N . .
SCS CA N C .
SCS H11 CA . .
SCS CB CA SG .
SCS H3 CB . .
SCS H4 CB . .
SCS SG CB SD .
SCS SD SG CZ .
SCS CZ SD CE .
SCS H8 CZ . .
SCS H9 CZ . .
SCS CE CZ H5 .
SCS H7 CE . .
SCS H6 CE . .
SCS H5 CE . .
SCS C CA . END
SCS O C . .
SCS 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
SCS CA N single 1.450 0.020
SCS C CA single 1.500 0.020
SCS CB CA single 1.524 0.020
SCS O C deloc 1.250 0.020
SCS OXT C deloc 1.250 0.020
SCS SG CB single 1.762 0.020
SCS H3 CB single 1.092 0.020
SCS H4 CB single 1.092 0.020
SCS SD SG single 2.000 0.020
SCS CZ SD single 1.762 0.020
SCS CE CZ single 1.513 0.020
SCS H5 CE single 1.059 0.020
SCS H6 CE single 1.059 0.020
SCS H7 CE single 1.059 0.020
SCS H8 CZ single 1.092 0.020
SCS H9 CZ single 1.092 0.020
SCS H11 CA single 1.099 0.020
SCS HN1 N single 1.010 0.020
SCS 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
SCS HN1 N HN2 120.000 3.000
SCS HN1 N CA 120.000 3.000
SCS HN2 N CA 120.000 3.000
SCS N CA H11 109.470 3.000
SCS N CA CB 109.470 3.000
SCS N CA C 109.470 3.000
SCS H11 CA CB 108.340 3.000
SCS H11 CA C 108.810 3.000
SCS CB CA C 109.470 3.000
SCS CA CB H3 109.470 3.000
SCS CA CB H4 109.470 3.000
SCS CA CB SG 109.500 3.000
SCS H3 CB H4 107.900 3.000
SCS H3 CB SG 109.500 3.000
SCS H4 CB SG 109.500 3.000
SCS CB SG SD 102.981 3.000
SCS SG SD CZ 102.996 3.000
SCS SD CZ H8 109.500 3.000
SCS SD CZ H9 109.500 3.000
SCS SD CZ CE 109.500 3.000
SCS H8 CZ H9 107.900 3.000
SCS H8 CZ CE 109.470 3.000
SCS H9 CZ CE 109.470 3.000
SCS CZ CE H7 109.470 3.000
SCS CZ CE H6 109.470 3.000
SCS CZ CE H5 109.470 3.000
SCS H7 CE H6 109.470 3.000
SCS H7 CE H5 109.470 3.000
SCS H6 CE H5 109.470 3.000
SCS CA C O 118.500 3.000
SCS CA C OXT 118.500 3.000
SCS 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
SCS var_1 HN2 N CA C 175.000 20.000 1
SCS var_2 N CA CB SG -65.175 20.000 3
SCS var_3 CA CB SG SD 77.136 20.000 1
SCS var_4 CB SG SD CZ 85.048 20.000 1
SCS var_5 SG SD CZ CE 69.986 20.000 1
SCS var_6 SD CZ CE H5 -60.007 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
SCS chir_01 CA N C CB 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
SCS plan-1 N 0.020
SCS plan-1 CA 0.020
SCS plan-1 HN1 0.020
SCS plan-1 HN2 0.020
SCS plan-2 C 0.020
SCS plan-2 CA 0.020
SCS plan-2 O 0.020
SCS plan-2 OXT 0.020
# ------------------------------------------------------
|
