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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
SCI SCI 'L-THIOCITRULLINE ' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCI
#
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
SCI OT2 O OC -0.500 0.000 0.000 0.000
SCI C C C 0.000 -0.776 0.598 -0.778
SCI OT1 O OC -0.500 -0.397 0.899 -1.931
SCI CA C CH1 0.000 -2.169 0.952 -0.326
SCI HA H H 0.000 -2.171 1.121 0.759
SCI N N NH2 0.000 -2.610 2.174 -1.012
SCI HN2 H H 0.000 -1.968 2.691 -1.601
SCI HN1 H H 0.000 -3.561 2.509 -0.901
SCI CB C CH2 0.000 -3.124 -0.194 -0.665
SCI HB1 H H 0.000 -2.795 -1.102 -0.156
SCI HB2 H H 0.000 -3.121 -0.362 -1.744
SCI CG C CH2 0.000 -4.538 0.165 -0.207
SCI HG1 H H 0.000 -4.864 1.074 -0.716
SCI HG2 H H 0.000 -4.538 0.334 0.872
SCI CD C CH2 0.000 -5.491 -0.981 -0.545
SCI HD1 H H 0.000 -5.162 -1.889 -0.036
SCI HD2 H H 0.000 -5.489 -1.149 -1.624
SCI NE N N 0.000 -6.845 -0.635 -0.106
SCI CZ C C 0.000 -7.816 -0.572 -0.975
SCI S S SH1 0.000 -7.499 -0.901 -2.675
SCI HS H H 0.000 -8.624 -0.783 -3.387
SCI NH1 N NH2 0.000 -9.088 -0.249 -0.562
SCI HN12 H H 0.000 -9.285 -0.056 0.418
SCI HN11 H H 0.000 -9.855 -0.196 -1.230
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
SCI OT2 n/a C START
SCI C OT2 CA .
SCI OT1 C . .
SCI CA C CB .
SCI HA CA . .
SCI N CA HN1 .
SCI HN2 N . .
SCI HN1 N . .
SCI CB CA CG .
SCI HB1 CB . .
SCI HB2 CB . .
SCI CG CB CD .
SCI HG1 CG . .
SCI HG2 CG . .
SCI CD CG NE .
SCI HD1 CD . .
SCI HD2 CD . .
SCI NE CD CZ .
SCI CZ NE NH1 .
SCI S CZ HS .
SCI HS S . .
SCI NH1 CZ HN11 .
SCI HN12 NH1 . .
SCI HN11 NH1 . 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
SCI N CA single 1.450 0.020
SCI HN1 N single 1.010 0.020
SCI HN2 N single 1.010 0.020
SCI CB CA single 1.524 0.020
SCI CA C single 1.500 0.020
SCI HA CA single 1.099 0.020
SCI CG CB single 1.524 0.020
SCI HB1 CB single 1.092 0.020
SCI HB2 CB single 1.092 0.020
SCI CD CG single 1.524 0.020
SCI HG1 CG single 1.092 0.020
SCI HG2 CG single 1.092 0.020
SCI NE CD single 1.455 0.020
SCI HD1 CD single 1.092 0.020
SCI HD2 CD single 1.092 0.020
SCI CZ NE double 1.260 0.020
SCI NH1 CZ single 1.332 0.020
SCI S CZ single 1.690 0.020
SCI HN11 NH1 single 1.010 0.020
SCI HN12 NH1 single 1.010 0.020
SCI HS S single 1.330 0.020
SCI OT1 C deloc 1.250 0.020
SCI C OT2 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
SCI OT2 C OT1 123.000 3.000
SCI OT2 C CA 118.500 3.000
SCI OT1 C CA 118.500 3.000
SCI C CA HA 108.810 3.000
SCI C CA N 109.470 3.000
SCI C CA CB 109.470 3.000
SCI HA CA N 109.470 3.000
SCI HA CA CB 108.340 3.000
SCI N CA CB 109.470 3.000
SCI CA N HN2 120.000 3.000
SCI CA N HN1 120.000 3.000
SCI HN2 N HN1 120.000 3.000
SCI CA CB HB1 109.470 3.000
SCI CA CB HB2 109.470 3.000
SCI CA CB CG 111.000 3.000
SCI HB1 CB HB2 107.900 3.000
SCI HB1 CB CG 109.470 3.000
SCI HB2 CB CG 109.470 3.000
SCI CB CG HG1 109.470 3.000
SCI CB CG HG2 109.470 3.000
SCI CB CG CD 111.000 3.000
SCI HG1 CG HG2 107.900 3.000
SCI HG1 CG CD 109.470 3.000
SCI HG2 CG CD 109.470 3.000
SCI CG CD HD1 109.470 3.000
SCI CG CD HD2 109.470 3.000
SCI CG CD NE 105.000 3.000
SCI HD1 CD HD2 107.900 3.000
SCI HD1 CD NE 109.470 3.000
SCI HD2 CD NE 109.470 3.000
SCI CD NE CZ 127.000 3.000
SCI NE CZ S 120.000 3.000
SCI NE CZ NH1 120.000 3.000
SCI S CZ NH1 120.000 3.000
SCI CZ S HS 109.500 3.000
SCI CZ NH1 HN12 120.000 3.000
SCI CZ NH1 HN11 120.000 3.000
SCI HN12 NH1 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
SCI var_1 OT2 C CA CB -89.951 20.000 3
SCI var_2 C CA N HN1 173.805 20.000 1
SCI var_3 C CA CB CG 179.983 20.000 3
SCI var_4 CA CB CG CD -179.993 20.000 3
SCI var_5 CB CG CD NE -179.998 20.000 3
SCI var_6 CG CD NE CZ 120.046 20.000 1
SCI CONST_1 CD NE CZ NH1 180.000 0.000 0
SCI var_7 NE CZ S HS 179.982 20.000 1
SCI CONST_2 NE CZ NH1 HN11 180.000 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
SCI chir_01 CA N CB C 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
SCI plan-1 N 0.020
SCI plan-1 CA 0.020
SCI plan-1 HN1 0.020
SCI plan-1 HN2 0.020
SCI plan-2 NE 0.020
SCI plan-2 CD 0.020
SCI plan-2 CZ 0.020
SCI plan-2 NH1 0.020
SCI plan-2 S 0.020
SCI plan-2 HN12 0.020
SCI plan-2 HN11 0.020
SCI plan-3 NH1 0.020
SCI plan-3 CZ 0.020
SCI plan-3 HN11 0.020
SCI plan-3 HN12 0.020
SCI plan-4 C 0.020
SCI plan-4 CA 0.020
SCI plan-4 OT1 0.020
SCI plan-4 OT2 0.020
# ------------------------------------------------------
|
