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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
CSJ CSJ 'S-[(2-aminophenyl)carbonyl]-L-cystei' peptide 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSJ
#
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
CSJ N N NH2 0.000 0.000 0.000 0.000
CSJ HN1 H H 0.000 0.835 -0.519 -0.246
CSJ HN2 H H 0.000 -0.194 0.880 -0.464
CSJ CA C CH1 0.000 -0.921 -0.518 1.020
CSJ HA H H 0.000 -0.927 0.160 1.885
CSJ CB C CH2 0.000 -2.331 -0.611 0.435
CSJ HB H H 0.000 -3.015 -0.998 1.194
CSJ HBA H H 0.000 -2.324 -1.286 -0.424
CSJ SG S S2 0.000 -2.876 1.032 -0.091
CSJ CO C C 0.000 -4.480 0.640 -0.707
CSJ O2 O O 0.000 -4.881 -0.508 -0.673
CSJ C1 C CR6 0.000 -5.336 1.704 -1.263
CSJ C6 C CR16 0.000 -4.934 3.039 -1.192
CSJ H6 H H 0.000 -3.992 3.297 -0.724
CSJ C5 C CR16 0.000 -5.735 4.028 -1.719
CSJ H5 H H 0.000 -5.416 5.062 -1.672
CSJ C4 C CR16 0.000 -6.947 3.707 -2.309
CSJ H4 H H 0.000 -7.573 4.491 -2.715
CSJ C3 C CR16 0.000 -7.362 2.392 -2.381
CSJ H3 H H 0.000 -8.310 2.149 -2.845
CSJ C2 C CR6 0.000 -6.564 1.381 -1.861
CSJ N2 N NH2 0.000 -6.980 0.058 -1.934
CSJ HN22 H H 0.000 -7.867 -0.183 -2.366
CSJ HN21 H H 0.000 -6.402 -0.688 -1.555
CSJ C C C 0.000 -0.468 -1.886 1.459
CSJ O O OC -0.500 0.299 -2.555 0.730
CSJ OXT O OC -0.500 -0.857 -2.355 2.551
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
CSJ N n/a CA START
CSJ HN1 N . .
CSJ HN2 N . .
CSJ CA N C .
CSJ HA CA . .
CSJ CB CA SG .
CSJ HB CB . .
CSJ HBA CB . .
CSJ SG CB CO .
CSJ CO SG C1 .
CSJ O2 CO . .
CSJ C1 CO C6 .
CSJ C6 C1 C5 .
CSJ H6 C6 . .
CSJ C5 C6 C4 .
CSJ H5 C5 . .
CSJ C4 C5 C3 .
CSJ H4 C4 . .
CSJ C3 C4 C2 .
CSJ H3 C3 . .
CSJ C2 C3 N2 .
CSJ N2 C2 HN21 .
CSJ HN22 N2 . .
CSJ HN21 N2 . .
CSJ C CA . END
CSJ O C . .
CSJ OXT C . .
CSJ C1 C2 . 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
CSJ CA N single 1.450 0.020
CSJ C CA single 1.500 0.020
CSJ CB CA single 1.524 0.020
CSJ HA CA single 1.099 0.020
CSJ O C deloc 1.250 0.020
CSJ OXT C deloc 1.250 0.020
CSJ SG CB single 1.762 0.020
CSJ HB CB single 1.092 0.020
CSJ HBA CB single 1.092 0.020
CSJ CO SG single 1.665 0.020
CSJ C1 CO single 1.500 0.020
CSJ O2 CO double 1.220 0.020
CSJ C6 C1 double 1.390 0.020
CSJ C1 C2 single 1.487 0.020
CSJ C2 C3 double 1.390 0.020
CSJ N2 C2 single 1.355 0.020
CSJ C3 C4 single 1.390 0.020
CSJ H3 C3 single 1.083 0.020
CSJ C4 C5 double 1.390 0.020
CSJ H4 C4 single 1.083 0.020
CSJ C5 C6 single 1.390 0.020
CSJ H5 C5 single 1.083 0.020
CSJ H6 C6 single 1.083 0.020
CSJ HN1 N single 1.010 0.020
CSJ HN2 N single 1.010 0.020
CSJ HN21 N2 single 1.010 0.020
CSJ HN22 N2 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
CSJ HN1 N HN2 120.000 3.000
CSJ HN1 N CA 120.000 3.000
CSJ HN2 N CA 120.000 3.000
CSJ N CA HA 109.470 3.000
CSJ N CA CB 109.470 3.000
CSJ N CA C 109.470 3.000
CSJ HA CA CB 108.340 3.000
CSJ HA CA C 108.810 3.000
CSJ CB CA C 109.470 3.000
CSJ CA CB HB 109.470 3.000
CSJ CA CB HBA 109.470 3.000
CSJ CA CB SG 109.500 3.000
CSJ HB CB HBA 107.900 3.000
CSJ HB CB SG 109.500 3.000
CSJ HBA CB SG 109.500 3.000
CSJ CB SG CO 99.994 3.000
CSJ SG CO O2 120.000 3.000
CSJ SG CO C1 120.000 3.000
CSJ O2 CO C1 120.500 3.000
CSJ CO C1 C6 120.000 3.000
CSJ CO C1 C2 120.000 3.000
CSJ C6 C1 C2 120.000 3.000
CSJ C1 C6 H6 120.000 3.000
CSJ C1 C6 C5 120.000 3.000
CSJ H6 C6 C5 120.000 3.000
CSJ C6 C5 H5 120.000 3.000
CSJ C6 C5 C4 120.000 3.000
CSJ H5 C5 C4 120.000 3.000
CSJ C5 C4 H4 120.000 3.000
CSJ C5 C4 C3 120.000 3.000
CSJ H4 C4 C3 120.000 3.000
CSJ C4 C3 H3 120.000 3.000
CSJ C4 C3 C2 120.000 3.000
CSJ H3 C3 C2 120.000 3.000
CSJ C3 C2 N2 120.000 3.000
CSJ C3 C2 C1 120.000 3.000
CSJ N2 C2 C1 120.000 3.000
CSJ C2 N2 HN22 120.000 3.000
CSJ C2 N2 HN21 120.000 3.000
CSJ HN22 N2 HN21 120.000 3.000
CSJ CA C O 118.500 3.000
CSJ CA C OXT 118.500 3.000
CSJ 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
CSJ var_1 HN2 N CA C 175.000 20.000 1
CSJ var_2 N CA CB SG -59.979 20.000 3
CSJ var_3 CA CB SG CO 179.982 20.000 1
CSJ var_4 CB SG CO C1 -179.977 20.000 1
CSJ var_5 SG CO C1 C6 -5.926 20.000 1
CSJ CONST_1 CO C1 C2 C3 180.000 0.000 0
CSJ CONST_2 CO C1 C6 C5 180.000 0.000 0
CSJ CONST_3 C1 C6 C5 C4 0.000 0.000 0
CSJ CONST_4 C6 C5 C4 C3 0.000 0.000 0
CSJ CONST_5 C5 C4 C3 C2 0.000 0.000 0
CSJ CONST_6 C4 C3 C2 N2 180.000 0.000 0
CSJ CONST_7 C3 C2 N2 HN21 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
CSJ 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
CSJ plan-1 N 0.020
CSJ plan-1 CA 0.020
CSJ plan-1 HN1 0.020
CSJ plan-1 HN2 0.020
CSJ plan-2 C 0.020
CSJ plan-2 CA 0.020
CSJ plan-2 O 0.020
CSJ plan-2 OXT 0.020
CSJ plan-3 CO 0.020
CSJ plan-3 SG 0.020
CSJ plan-3 O2 0.020
CSJ plan-3 C1 0.020
CSJ plan-4 C1 0.020
CSJ plan-4 CO 0.020
CSJ plan-4 C2 0.020
CSJ plan-4 C6 0.020
CSJ plan-4 C3 0.020
CSJ plan-4 C4 0.020
CSJ plan-4 C5 0.020
CSJ plan-4 N2 0.020
CSJ plan-4 H3 0.020
CSJ plan-4 H4 0.020
CSJ plan-4 H5 0.020
CSJ plan-4 H6 0.020
CSJ plan-4 HN22 0.020
CSJ plan-4 HN21 0.020
CSJ plan-5 N2 0.020
CSJ plan-5 C2 0.020
CSJ plan-5 HN21 0.020
CSJ plan-5 HN22 0.020
# ------------------------------------------------------
|
