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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
CGL CGL 'CYSTINE-GLUTATHIONE ' non-polymer 46 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CGL
#
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
CGL O32 O OC -0.500 0.000 0.000 0.000
CGL C3 C C 0.000 -1.172 -0.067 -0.434
CGL O31 O OC -0.500 -1.417 0.243 -1.621
CGL CA3 C CH2 0.000 -2.287 -0.520 0.472
CGL HA31 H H 0.000 -2.359 0.157 1.326
CGL HA32 H H 0.000 -2.078 -1.531 0.828
CGL N3 N NH1 0.000 -3.552 -0.512 -0.268
CGL HN3 H H 0.000 -3.568 -0.228 -1.237
CGL C2 C C 0.000 -4.693 -0.883 0.345
CGL O2 O O 0.000 -4.673 -1.223 1.509
CGL CA2 C CH1 0.000 -5.993 -0.875 -0.416
CGL HA2 H H 0.000 -5.920 -1.557 -1.274
CGL CB2 C CH2 0.000 -6.285 0.543 -0.914
CGL HB22 H H 0.000 -5.476 0.871 -1.569
CGL HB23 H H 0.000 -6.357 1.220 -0.060
CGL SG2 S S2 0.000 -7.850 0.553 -1.830
CGL SG S S2 0.000 -9.167 0.249 -0.288
CGL CB C CH2 0.000 -9.378 1.956 0.287
CGL HB2 H H 0.000 -8.398 2.414 0.433
CGL HB3 H H 0.000 -9.923 1.956 1.233
CGL CA C CH1 0.000 -10.164 2.752 -0.757
CGL HA H H 0.000 -9.661 2.677 -1.731
CGL C C C 0.000 -10.234 4.198 -0.338
CGL OXT O OC -0.500 -9.260 4.956 -0.541
CGL O O OC -0.500 -11.267 4.641 0.212
CGL N N NH2 0.000 -11.525 2.208 -0.864
CGL HN H H 0.000 -12.329 2.815 -0.758
CGL H H H 0.000 -11.668 1.221 -1.045
CGL N2 N NH1 0.000 -7.078 -1.314 0.466
CGL HN2 H H 0.000 -7.639 -0.632 0.955
CGL CD1 C C 0.000 -7.327 -2.630 0.622
CGL OE1 O O 0.000 -6.654 -3.449 0.034
CGL CG1 C CH2 0.000 -8.443 -3.083 1.528
CGL HG12 H H 0.000 -9.390 -2.675 1.170
CGL HG13 H H 0.000 -8.255 -2.726 2.543
CGL CB1 C CH2 0.000 -8.511 -4.612 1.528
CGL HB12 H H 0.000 -7.562 -5.017 1.886
CGL HB13 H H 0.000 -8.698 -4.967 0.513
CGL CA1 C CH1 0.000 -9.643 -5.072 2.448
CGL HA1 H H 0.000 -10.583 -4.591 2.141
CGL N1 N NH2 0.000 -9.331 -4.697 3.834
CGL HN12 H H 0.000 -8.518 -4.127 4.040
CGL HN11 H H 0.000 -9.926 -5.005 4.594
CGL C1 C C 0.000 -9.791 -6.568 2.354
CGL O11 O OC -0.500 -9.297 -7.303 3.237
CGL O12 O OC -0.500 -10.409 -7.076 1.392
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
CGL O32 n/a C3 START
CGL C3 O32 CA3 .
CGL O31 C3 . .
CGL CA3 C3 N3 .
CGL HA31 CA3 . .
CGL HA32 CA3 . .
CGL N3 CA3 C2 .
CGL HN3 N3 . .
CGL C2 N3 CA2 .
CGL O2 C2 . .
CGL CA2 C2 N2 .
CGL HA2 CA2 . .
CGL CB2 CA2 SG2 .
CGL HB22 CB2 . .
CGL HB23 CB2 . .
CGL SG2 CB2 SG .
CGL SG SG2 CB .
CGL CB SG CA .
CGL HB2 CB . .
CGL HB3 CB . .
CGL CA CB N .
CGL HA CA . .
CGL C CA O .
CGL OXT C . .
CGL O C . .
CGL N CA H .
CGL HN N . .
CGL H N . .
CGL N2 CA2 CD1 .
CGL HN2 N2 . .
CGL CD1 N2 CG1 .
CGL OE1 CD1 . .
CGL CG1 CD1 CB1 .
CGL HG12 CG1 . .
CGL HG13 CG1 . .
CGL CB1 CG1 CA1 .
CGL HB12 CB1 . .
CGL HB13 CB1 . .
CGL CA1 CB1 C1 .
CGL HA1 CA1 . .
CGL N1 CA1 HN11 .
CGL HN12 N1 . .
CGL HN11 N1 . .
CGL C1 CA1 O12 .
CGL O11 C1 . .
CGL O12 C1 . 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
CGL N CA single 1.450 0.020
CGL H N single 1.010 0.020
CGL HN N single 1.010 0.020
CGL CA CB single 1.524 0.020
CGL C CA single 1.500 0.020
CGL HA CA single 1.099 0.020
CGL CB SG single 1.762 0.020
CGL HB2 CB single 1.092 0.020
CGL HB3 CB single 1.092 0.020
CGL SG SG2 single 2.000 0.020
CGL O C deloc 1.250 0.020
CGL OXT C deloc 1.250 0.020
CGL N1 CA1 single 1.450 0.020
CGL HN11 N1 single 1.010 0.020
CGL HN12 N1 single 1.010 0.020
CGL C1 CA1 single 1.500 0.020
CGL CA1 CB1 single 1.524 0.020
CGL HA1 CA1 single 1.099 0.020
CGL O11 C1 deloc 1.250 0.020
CGL O12 C1 deloc 1.250 0.020
CGL CB1 CG1 single 1.524 0.020
CGL HB12 CB1 single 1.092 0.020
CGL HB13 CB1 single 1.092 0.020
CGL CG1 CD1 single 1.510 0.020
CGL HG12 CG1 single 1.092 0.020
CGL HG13 CG1 single 1.092 0.020
CGL OE1 CD1 double 1.220 0.020
CGL CD1 N2 single 1.330 0.020
CGL N2 CA2 single 1.450 0.020
CGL HN2 N2 single 1.010 0.020
CGL CA2 C2 single 1.500 0.020
CGL CB2 CA2 single 1.524 0.020
CGL HA2 CA2 single 1.099 0.020
CGL O2 C2 double 1.220 0.020
CGL C2 N3 single 1.330 0.020
CGL SG2 CB2 single 1.762 0.020
CGL HB22 CB2 single 1.092 0.020
CGL HB23 CB2 single 1.092 0.020
CGL N3 CA3 single 1.450 0.020
CGL HN3 N3 single 1.010 0.020
CGL CA3 C3 single 1.510 0.020
CGL HA31 CA3 single 1.092 0.020
CGL HA32 CA3 single 1.092 0.020
CGL O31 C3 deloc 1.250 0.020
CGL C3 O32 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
CGL O32 C3 O31 123.000 3.000
CGL O32 C3 CA3 118.500 3.000
CGL O31 C3 CA3 118.500 3.000
CGL C3 CA3 HA31 109.470 3.000
CGL C3 CA3 HA32 109.470 3.000
CGL C3 CA3 N3 111.600 3.000
CGL HA31 CA3 HA32 107.900 3.000
CGL HA31 CA3 N3 109.470 3.000
CGL HA32 CA3 N3 109.470 3.000
CGL CA3 N3 HN3 118.500 3.000
CGL CA3 N3 C2 121.500 3.000
CGL HN3 N3 C2 120.000 3.000
CGL N3 C2 O2 123.000 3.000
CGL N3 C2 CA2 116.500 3.000
CGL O2 C2 CA2 120.500 3.000
CGL C2 CA2 HA2 108.810 3.000
CGL C2 CA2 CB2 109.470 3.000
CGL C2 CA2 N2 111.600 3.000
CGL HA2 CA2 CB2 108.340 3.000
CGL HA2 CA2 N2 108.550 3.000
CGL CB2 CA2 N2 110.000 3.000
CGL CA2 CB2 HB22 109.470 3.000
CGL CA2 CB2 HB23 109.470 3.000
CGL CA2 CB2 SG2 109.500 3.000
CGL HB22 CB2 HB23 107.900 3.000
CGL HB22 CB2 SG2 109.500 3.000
CGL HB23 CB2 SG2 109.500 3.000
CGL CB2 SG2 SG 99.991 3.000
CGL SG2 SG CB 99.987 3.000
CGL SG CB HB2 109.500 3.000
CGL SG CB HB3 109.500 3.000
CGL SG CB CA 109.500 3.000
CGL HB2 CB HB3 107.900 3.000
CGL HB2 CB CA 109.470 3.000
CGL HB3 CB CA 109.470 3.000
CGL CB CA HA 108.340 3.000
CGL CB CA C 109.470 3.000
CGL CB CA N 109.470 3.000
CGL HA CA C 108.810 3.000
CGL HA CA N 109.470 3.000
CGL C CA N 109.470 3.000
CGL CA C OXT 118.500 3.000
CGL CA C O 118.500 3.000
CGL OXT C O 123.000 3.000
CGL CA N HN 120.000 3.000
CGL CA N H 120.000 3.000
CGL HN N H 120.000 3.000
CGL CA2 N2 HN2 118.500 3.000
CGL CA2 N2 CD1 121.500 3.000
CGL HN2 N2 CD1 120.000 3.000
CGL N2 CD1 OE1 123.000 3.000
CGL N2 CD1 CG1 116.500 3.000
CGL OE1 CD1 CG1 120.500 3.000
CGL CD1 CG1 HG12 109.470 3.000
CGL CD1 CG1 HG13 109.470 3.000
CGL CD1 CG1 CB1 109.470 3.000
CGL HG12 CG1 HG13 107.900 3.000
CGL HG12 CG1 CB1 109.470 3.000
CGL HG13 CG1 CB1 109.470 3.000
CGL CG1 CB1 HB12 109.470 3.000
CGL CG1 CB1 HB13 109.470 3.000
CGL CG1 CB1 CA1 111.000 3.000
CGL HB12 CB1 HB13 107.900 3.000
CGL HB12 CB1 CA1 109.470 3.000
CGL HB13 CB1 CA1 109.470 3.000
CGL CB1 CA1 HA1 108.340 3.000
CGL CB1 CA1 N1 109.470 3.000
CGL CB1 CA1 C1 109.470 3.000
CGL HA1 CA1 N1 109.470 3.000
CGL HA1 CA1 C1 108.810 3.000
CGL N1 CA1 C1 109.470 3.000
CGL CA1 N1 HN12 120.000 3.000
CGL CA1 N1 HN11 120.000 3.000
CGL HN12 N1 HN11 120.000 3.000
CGL CA1 C1 O11 118.500 3.000
CGL CA1 C1 O12 118.500 3.000
CGL O11 C1 O12 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
CGL var_1 O32 C3 CA3 N3 -179.990 20.000 3
CGL var_2 C3 CA3 N3 C2 -179.994 20.000 3
CGL CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
CGL var_3 N3 C2 CA2 N2 -179.966 20.000 3
CGL var_4 C2 CA2 CB2 SG2 179.986 20.000 3
CGL var_5 CA2 CB2 SG2 SG 69.976 20.000 1
CGL var_6 CB2 SG2 SG CB 85.015 20.000 1
CGL var_7 SG2 SG CB CA 69.971 20.000 1
CGL var_8 SG CB CA N 65.031 20.000 3
CGL var_9 CB CA C O -99.944 20.000 3
CGL var_10 CB CA N H -53.811 20.000 1
CGL var_11 C2 CA2 N2 CD1 -84.994 20.000 3
CGL CONST_2 CA2 N2 CD1 CG1 180.000 0.000 0
CGL var_12 N2 CD1 CG1 CB1 -179.991 20.000 3
CGL var_13 CD1 CG1 CB1 CA1 179.979 20.000 3
CGL var_14 CG1 CB1 CA1 C1 174.972 20.000 3
CGL var_15 CB1 CA1 N1 HN11 -173.767 20.000 1
CGL var_16 CB1 CA1 C1 O12 -79.989 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
CGL chir_01 CA N CB C positiv
CGL chir_02 CA1 N1 C1 CB1 positiv
CGL chir_03 CA2 N2 C2 CB2 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
CGL plan-1 N 0.020
CGL plan-1 CA 0.020
CGL plan-1 H 0.020
CGL plan-1 HN 0.020
CGL plan-2 C 0.020
CGL plan-2 CA 0.020
CGL plan-2 O 0.020
CGL plan-2 OXT 0.020
CGL plan-3 N1 0.020
CGL plan-3 CA1 0.020
CGL plan-3 HN11 0.020
CGL plan-3 HN12 0.020
CGL plan-4 C1 0.020
CGL plan-4 CA1 0.020
CGL plan-4 O11 0.020
CGL plan-4 O12 0.020
CGL plan-5 CD1 0.020
CGL plan-5 CG1 0.020
CGL plan-5 OE1 0.020
CGL plan-5 N2 0.020
CGL plan-5 HN2 0.020
CGL plan-6 N2 0.020
CGL plan-6 CD1 0.020
CGL plan-6 CA2 0.020
CGL plan-6 HN2 0.020
CGL plan-7 C2 0.020
CGL plan-7 CA2 0.020
CGL plan-7 O2 0.020
CGL plan-7 N3 0.020
CGL plan-7 HN3 0.020
CGL plan-8 N3 0.020
CGL plan-8 C2 0.020
CGL plan-8 CA3 0.020
CGL plan-8 HN3 0.020
CGL plan-9 C3 0.020
CGL plan-9 CA3 0.020
CGL plan-9 O31 0.020
CGL plan-9 O32 0.020
# ------------------------------------------------------
|
