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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
CS3 CS3 'S-[3-OXO-3-(2-THIENYL)PROPYL]-L-CYST' peptide 28 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CS3
#
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
CS3 N N NH2 0.000 0.000 0.000 0.000
CS3 HN1 H H 0.000 0.213 0.335 0.927
CS3 HN2 H H 0.000 -0.478 -0.879 -0.126
CS3 CA C CH1 0.000 0.380 0.781 -1.151
CS3 HA H H 0.000 1.175 0.222 -1.663
CS3 CB C CH2 0.000 -0.769 0.927 -2.150
CS3 HB2 H H 0.000 -1.120 -0.079 -2.389
CS3 HB3 H H 0.000 -0.359 1.392 -3.049
CS3 SG S S2 0.000 -2.161 1.926 -1.527
CS3 C1H C CH2 0.000 -3.200 1.865 -3.004
CS3 H1H1 H H 0.000 -3.424 0.819 -3.222
CS3 H1H2 H H 0.000 -2.638 2.296 -3.836
CS3 C1I C CH2 0.000 -4.503 2.637 -2.814
CS3 H1I1 H H 0.000 -4.237 3.672 -2.590
CS3 H1I2 H H 0.000 -5.016 2.200 -1.955
CS3 C1L C C 0.000 -5.421 2.599 -4.030
CS3 O1C O O 0.000 -5.106 2.031 -5.074
CS3 C1M C CR5 0.000 -6.757 3.255 -3.937
CS3 S1K S S2 0.000 -7.742 3.190 -5.298
CS3 C1F C CR15 0.000 -8.951 4.071 -4.463
CS3 H1F H H 0.000 -9.905 4.349 -4.894
CS3 C1E C CR15 0.000 -8.566 4.384 -3.178
CS3 H1E H H 0.000 -9.182 4.938 -2.480
CS3 C1G C CR15 0.000 -7.261 3.895 -2.875
CS3 H1G H H 0.000 -6.754 4.022 -1.927
CS3 C C C 0.000 0.976 2.122 -0.755
CS3 OXT O OC -0.500 1.408 2.778 -1.728
CS3 O O OC -0.500 1.022 2.542 0.423
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
CS3 N n/a CA START
CS3 HN1 N . .
CS3 HN2 N . .
CS3 CA N C .
CS3 HA CA . .
CS3 CB CA SG .
CS3 HB2 CB . .
CS3 HB3 CB . .
CS3 SG CB C1H .
CS3 C1H SG C1I .
CS3 H1H1 C1H . .
CS3 H1H2 C1H . .
CS3 C1I C1H C1L .
CS3 H1I1 C1I . .
CS3 H1I2 C1I . .
CS3 C1L C1I C1M .
CS3 O1C C1L . .
CS3 C1M C1L S1K .
CS3 S1K C1M C1F .
CS3 C1F S1K C1E .
CS3 H1F C1F . .
CS3 C1E C1F C1G .
CS3 H1E C1E . .
CS3 C1G C1E H1G .
CS3 H1G C1G . .
CS3 C CA . END
CS3 OXT C . .
CS3 O C . .
CS3 C1M C1G . 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
CS3 OXT C deloc 1.250 0.020
CS3 O C deloc 1.250 0.020
CS3 C CA single 1.500 0.020
CS3 CB CA single 1.524 0.020
CS3 CA N single 1.450 0.020
CS3 HA CA single 1.099 0.020
CS3 SG CB single 1.762 0.020
CS3 HB2 CB single 1.092 0.020
CS3 HB3 CB single 1.092 0.020
CS3 C1H SG single 1.762 0.020
CS3 C1I C1H single 1.524 0.020
CS3 H1H1 C1H single 1.092 0.020
CS3 H1H2 C1H single 1.092 0.020
CS3 C1L C1I single 1.510 0.020
CS3 H1I1 C1I single 1.092 0.020
CS3 H1I2 C1I single 1.092 0.020
CS3 O1C C1L double 1.220 0.020
CS3 C1M C1L single 1.490 0.020
CS3 C1M C1G double 1.387 0.020
CS3 S1K C1M single 1.745 0.020
CS3 C1G C1E single 1.380 0.020
CS3 H1G C1G single 1.083 0.020
CS3 C1F S1K single 1.745 0.020
CS3 C1E C1F double 1.380 0.020
CS3 H1F C1F single 1.083 0.020
CS3 H1E C1E single 1.083 0.020
CS3 HN1 N single 1.010 0.020
CS3 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
CS3 HN1 N HN2 120.000 3.000
CS3 HN1 N CA 120.000 3.000
CS3 HN2 N CA 120.000 3.000
CS3 N CA HA 109.470 3.000
CS3 N CA CB 109.470 3.000
CS3 N CA C 109.470 3.000
CS3 HA CA CB 108.340 3.000
CS3 HA CA C 108.810 3.000
CS3 CB CA C 109.470 3.000
CS3 CA CB HB2 109.470 3.000
CS3 CA CB HB3 109.470 3.000
CS3 CA CB SG 109.500 3.000
CS3 HB2 CB HB3 107.900 3.000
CS3 HB2 CB SG 109.500 3.000
CS3 HB3 CB SG 109.500 3.000
CS3 CB SG C1H 98.125 3.000
CS3 SG C1H H1H1 109.500 3.000
CS3 SG C1H H1H2 109.500 3.000
CS3 SG C1H C1I 109.500 3.000
CS3 H1H1 C1H H1H2 107.900 3.000
CS3 H1H1 C1H C1I 109.470 3.000
CS3 H1H2 C1H C1I 109.470 3.000
CS3 C1H C1I H1I1 109.470 3.000
CS3 C1H C1I H1I2 109.470 3.000
CS3 C1H C1I C1L 109.470 3.000
CS3 H1I1 C1I H1I2 107.900 3.000
CS3 H1I1 C1I C1L 109.470 3.000
CS3 H1I2 C1I C1L 109.470 3.000
CS3 C1I C1L O1C 120.500 3.000
CS3 C1I C1L C1M 116.500 3.000
CS3 O1C C1L C1M 120.500 3.000
CS3 C1L C1M S1K 108.000 3.000
CS3 C1L C1M C1G 126.000 3.000
CS3 S1K C1M C1G 108.000 3.000
CS3 C1M S1K C1F 89.940 3.000
CS3 S1K C1F H1F 108.000 3.000
CS3 S1K C1F C1E 108.000 3.000
CS3 H1F C1F C1E 126.000 3.000
CS3 C1F C1E H1E 126.000 3.000
CS3 C1F C1E C1G 108.000 3.000
CS3 H1E C1E C1G 126.000 3.000
CS3 C1E C1G H1G 126.000 3.000
CS3 C1E C1G C1M 108.000 3.000
CS3 H1G C1G C1M 126.000 3.000
CS3 CA C OXT 118.500 3.000
CS3 CA C O 118.500 3.000
CS3 OXT C O 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
CS3 var_1 HN2 N CA C 175.000 20.000 1
CS3 var_2 N CA CB SG 67.266 20.000 3
CS3 var_3 CA CB SG C1H 178.296 20.000 1
CS3 var_4 CB SG C1H C1I -179.999 20.000 1
CS3 var_5 SG C1H C1I C1L -179.272 20.000 3
CS3 var_6 C1H C1I C1L C1M 176.683 20.000 3
CS3 var_7 C1I C1L C1M S1K -179.947 20.000 1
CS3 CONST_1 C1L C1M C1G C1E 180.000 0.000 0
CS3 CONST_2 C1L C1M S1K C1F 180.000 0.000 0
CS3 CONST_3 C1M S1K C1F C1E 0.000 0.000 0
CS3 CONST_4 S1K C1F C1E C1G 0.000 0.000 0
CS3 CONST_5 C1F C1E C1G C1M 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
CS3 chir_01 CA C N CB 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
CS3 plan-1 C 0.020
CS3 plan-1 OXT 0.020
CS3 plan-1 CA 0.020
CS3 plan-1 O 0.020
CS3 plan-2 N 0.020
CS3 plan-2 CA 0.020
CS3 plan-2 HN1 0.020
CS3 plan-2 HN2 0.020
CS3 plan-3 C1L 0.020
CS3 plan-3 C1I 0.020
CS3 plan-3 O1C 0.020
CS3 plan-3 C1M 0.020
CS3 plan-4 C1M 0.020
CS3 plan-4 C1L 0.020
CS3 plan-4 C1G 0.020
CS3 plan-4 S1K 0.020
CS3 plan-4 C1F 0.020
CS3 plan-4 C1E 0.020
CS3 plan-4 H1G 0.020
CS3 plan-4 H1F 0.020
CS3 plan-4 H1E 0.020
# ------------------------------------------------------
|
