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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
GTY GTY 'L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYL' non-polymer 59 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GTY
#
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
GTY O32 O OC -0.500 0.000 0.000 0.000
GTY C3 C C 0.000 -0.103 -0.893 -0.870
GTY O31 O OC -0.500 0.925 -1.406 -1.364
GTY CA3 C CH2 0.000 -1.465 -1.351 -1.322
GTY HA31 H H 0.000 -1.576 -2.418 -1.117
GTY HA32 H H 0.000 -1.570 -1.175 -2.395
GTY N3 N NH1 0.000 -2.497 -0.604 -0.599
GTY HN3 H H 0.000 -2.232 0.094 0.081
GTY C2 C C 0.000 -3.800 -0.847 -0.842
GTY O2 O O 0.000 -4.119 -1.684 -1.659
GTY CA2 C CH1 0.000 -4.862 -0.078 -0.098
GTY HA2 H H 0.000 -4.749 0.996 -0.305
GTY N2 N NH1 0.000 -6.186 -0.523 -0.538
GTY HN2 H H 0.000 -6.678 -1.235 -0.016
GTY CD1 C C 0.000 -6.749 0.017 -1.637
GTY OE1 O O 0.000 -6.158 0.871 -2.263
GTY CG1 C CH2 0.000 -8.111 -0.442 -2.089
GTY HG11 H H 0.000 -8.840 -0.251 -1.299
GTY HG12 H H 0.000 -8.081 -1.512 -2.306
GTY CB1 C CH2 0.000 -8.513 0.325 -3.351
GTY HB11 H H 0.000 -7.783 0.134 -4.141
GTY HB12 H H 0.000 -8.541 1.394 -3.134
GTY CA1 C CH1 0.000 -9.897 -0.141 -3.810
GTY HA1 H H 0.000 -10.613 -0.032 -2.984
GTY C1 C C 0.000 -10.346 0.698 -4.980
GTY O12 O OC -0.500 -10.828 1.835 -4.784
GTY O11 O OC -0.500 -10.237 0.255 -6.145
GTY N1 N NH2 0.000 -9.829 -1.551 -4.217
GTY HN12 H H 0.000 -8.978 -2.083 -4.079
GTY HN11 H H 0.000 -10.633 -2.001 -4.639
GTY CB2 C CH2 0.000 -4.713 -0.326 1.405
GTY HB21 H H 0.000 -3.725 0.005 1.732
GTY HB22 H H 0.000 -4.824 -1.393 1.609
GTY SG2 S S2 0.000 -5.990 0.599 2.300
GTY C1S C CH2 0.000 -5.583 0.130 4.005
GTY H1S1 H H 0.000 -4.562 0.444 4.234
GTY H1S2 H H 0.000 -5.661 -0.954 4.112
GTY C2S C CH2 0.000 -6.557 0.811 4.967
GTY H2S1 H H 0.000 -7.577 0.497 4.736
GTY H2S2 H H 0.000 -6.478 1.895 4.859
GTY C3S C CH2 0.000 -6.213 0.415 6.405
GTY H3S1 H H 0.000 -5.193 0.729 6.635
GTY H3S2 H H 0.000 -6.292 -0.669 6.512
GTY C4S C CH2 0.000 -7.188 1.096 7.368
GTY H4S1 H H 0.000 -8.208 0.782 7.137
GTY H4S2 H H 0.000 -7.109 2.180 7.258
GTY C5S C CH2 0.000 -6.844 0.701 8.806
GTY H5S1 H H 0.000 -5.824 1.016 9.035
GTY H5S2 H H 0.000 -6.922 -0.383 8.913
GTY C6S C CH2 0.000 -7.818 1.381 9.769
GTY H6S1 H H 0.000 -8.838 1.067 9.537
GTY H6S2 H H 0.000 -7.739 2.465 9.659
GTY C7S C CH2 0.000 -7.475 0.986 11.206
GTY H7S1 H H 0.000 -6.455 1.300 11.436
GTY H7S2 H H 0.000 -7.554 -0.098 11.314
GTY C8S C CH3 0.000 -8.449 1.668 12.169
GTY H8S3 H H 0.000 -8.373 2.720 12.067
GTY H8S2 H H 0.000 -9.440 1.364 11.948
GTY H8S1 H H 0.000 -8.214 1.395 13.166
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
GTY O32 n/a C3 START
GTY C3 O32 CA3 .
GTY O31 C3 . .
GTY CA3 C3 N3 .
GTY HA31 CA3 . .
GTY HA32 CA3 . .
GTY N3 CA3 C2 .
GTY HN3 N3 . .
GTY C2 N3 CA2 .
GTY O2 C2 . .
GTY CA2 C2 CB2 .
GTY HA2 CA2 . .
GTY N2 CA2 CD1 .
GTY HN2 N2 . .
GTY CD1 N2 CG1 .
GTY OE1 CD1 . .
GTY CG1 CD1 CB1 .
GTY HG11 CG1 . .
GTY HG12 CG1 . .
GTY CB1 CG1 CA1 .
GTY HB11 CB1 . .
GTY HB12 CB1 . .
GTY CA1 CB1 N1 .
GTY HA1 CA1 . .
GTY C1 CA1 O11 .
GTY O12 C1 . .
GTY O11 C1 . .
GTY N1 CA1 HN11 .
GTY HN12 N1 . .
GTY HN11 N1 . .
GTY CB2 CA2 SG2 .
GTY HB21 CB2 . .
GTY HB22 CB2 . .
GTY SG2 CB2 C1S .
GTY C1S SG2 C2S .
GTY H1S1 C1S . .
GTY H1S2 C1S . .
GTY C2S C1S C3S .
GTY H2S1 C2S . .
GTY H2S2 C2S . .
GTY C3S C2S C4S .
GTY H3S1 C3S . .
GTY H3S2 C3S . .
GTY C4S C3S C5S .
GTY H4S1 C4S . .
GTY H4S2 C4S . .
GTY C5S C4S C6S .
GTY H5S1 C5S . .
GTY H5S2 C5S . .
GTY C6S C5S C7S .
GTY H6S1 C6S . .
GTY H6S2 C6S . .
GTY C7S C6S C8S .
GTY H7S1 C7S . .
GTY H7S2 C7S . .
GTY C8S C7S H8S1 .
GTY H8S3 C8S . .
GTY H8S2 C8S . .
GTY H8S1 C8S . 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
GTY N1 CA1 single 1.450 0.020
GTY HN11 N1 single 1.010 0.020
GTY HN12 N1 single 1.010 0.020
GTY C1 CA1 single 1.500 0.020
GTY CA1 CB1 single 1.524 0.020
GTY HA1 CA1 single 1.099 0.020
GTY O11 C1 deloc 1.250 0.020
GTY O12 C1 deloc 1.250 0.020
GTY CB1 CG1 single 1.524 0.020
GTY HB11 CB1 single 1.092 0.020
GTY HB12 CB1 single 1.092 0.020
GTY CG1 CD1 single 1.510 0.020
GTY HG11 CG1 single 1.092 0.020
GTY HG12 CG1 single 1.092 0.020
GTY OE1 CD1 double 1.220 0.020
GTY CD1 N2 single 1.330 0.020
GTY N2 CA2 single 1.450 0.020
GTY HN2 N2 single 1.010 0.020
GTY CA2 C2 single 1.500 0.020
GTY CB2 CA2 single 1.524 0.020
GTY HA2 CA2 single 1.099 0.020
GTY O2 C2 double 1.220 0.020
GTY C2 N3 single 1.330 0.020
GTY SG2 CB2 single 1.762 0.020
GTY HB21 CB2 single 1.092 0.020
GTY HB22 CB2 single 1.092 0.020
GTY C1S SG2 single 1.762 0.020
GTY C2S C1S single 1.524 0.020
GTY H1S1 C1S single 1.092 0.020
GTY H1S2 C1S single 1.092 0.020
GTY C3S C2S single 1.524 0.020
GTY H2S1 C2S single 1.092 0.020
GTY H2S2 C2S single 1.092 0.020
GTY C4S C3S single 1.524 0.020
GTY H3S1 C3S single 1.092 0.020
GTY H3S2 C3S single 1.092 0.020
GTY C5S C4S single 1.524 0.020
GTY H4S1 C4S single 1.092 0.020
GTY H4S2 C4S single 1.092 0.020
GTY C6S C5S single 1.524 0.020
GTY H5S1 C5S single 1.092 0.020
GTY H5S2 C5S single 1.092 0.020
GTY C7S C6S single 1.524 0.020
GTY H6S1 C6S single 1.092 0.020
GTY H6S2 C6S single 1.092 0.020
GTY C8S C7S single 1.513 0.020
GTY H7S1 C7S single 1.092 0.020
GTY H7S2 C7S single 1.092 0.020
GTY H8S1 C8S single 1.059 0.020
GTY H8S2 C8S single 1.059 0.020
GTY H8S3 C8S single 1.059 0.020
GTY N3 CA3 single 1.450 0.020
GTY HN3 N3 single 1.010 0.020
GTY CA3 C3 single 1.510 0.020
GTY HA31 CA3 single 1.092 0.020
GTY HA32 CA3 single 1.092 0.020
GTY O31 C3 deloc 1.250 0.020
GTY 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
GTY O32 C3 O31 123.000 3.000
GTY O32 C3 CA3 118.500 3.000
GTY O31 C3 CA3 118.500 3.000
GTY C3 CA3 HA31 109.470 3.000
GTY C3 CA3 HA32 109.470 3.000
GTY C3 CA3 N3 111.600 3.000
GTY HA31 CA3 HA32 107.900 3.000
GTY HA31 CA3 N3 109.470 3.000
GTY HA32 CA3 N3 109.470 3.000
GTY CA3 N3 HN3 118.500 3.000
GTY CA3 N3 C2 121.500 3.000
GTY HN3 N3 C2 120.000 3.000
GTY N3 C2 O2 123.000 3.000
GTY N3 C2 CA2 116.500 3.000
GTY O2 C2 CA2 120.500 3.000
GTY C2 CA2 HA2 108.810 3.000
GTY C2 CA2 N2 111.600 3.000
GTY C2 CA2 CB2 109.470 3.000
GTY HA2 CA2 N2 108.550 3.000
GTY HA2 CA2 CB2 108.340 3.000
GTY N2 CA2 CB2 110.000 3.000
GTY CA2 N2 HN2 118.500 3.000
GTY CA2 N2 CD1 121.500 3.000
GTY HN2 N2 CD1 120.000 3.000
GTY N2 CD1 OE1 123.000 3.000
GTY N2 CD1 CG1 116.500 3.000
GTY OE1 CD1 CG1 120.500 3.000
GTY CD1 CG1 HG11 109.470 3.000
GTY CD1 CG1 HG12 109.470 3.000
GTY CD1 CG1 CB1 109.470 3.000
GTY HG11 CG1 HG12 107.900 3.000
GTY HG11 CG1 CB1 109.470 3.000
GTY HG12 CG1 CB1 109.470 3.000
GTY CG1 CB1 HB11 109.470 3.000
GTY CG1 CB1 HB12 109.470 3.000
GTY CG1 CB1 CA1 111.000 3.000
GTY HB11 CB1 HB12 107.900 3.000
GTY HB11 CB1 CA1 109.470 3.000
GTY HB12 CB1 CA1 109.470 3.000
GTY CB1 CA1 HA1 108.340 3.000
GTY CB1 CA1 C1 109.470 3.000
GTY CB1 CA1 N1 109.470 3.000
GTY HA1 CA1 C1 108.810 3.000
GTY HA1 CA1 N1 109.470 3.000
GTY C1 CA1 N1 109.470 3.000
GTY CA1 C1 O12 118.500 3.000
GTY CA1 C1 O11 118.500 3.000
GTY O12 C1 O11 123.000 3.000
GTY CA1 N1 HN12 120.000 3.000
GTY CA1 N1 HN11 120.000 3.000
GTY HN12 N1 HN11 120.000 3.000
GTY CA2 CB2 HB21 109.470 3.000
GTY CA2 CB2 HB22 109.470 3.000
GTY CA2 CB2 SG2 109.500 3.000
GTY HB21 CB2 HB22 107.900 3.000
GTY HB21 CB2 SG2 109.500 3.000
GTY HB22 CB2 SG2 109.500 3.000
GTY CB2 SG2 C1S 100.017 3.000
GTY SG2 C1S H1S1 109.500 3.000
GTY SG2 C1S H1S2 109.500 3.000
GTY SG2 C1S C2S 109.500 3.000
GTY H1S1 C1S H1S2 107.900 3.000
GTY H1S1 C1S C2S 109.470 3.000
GTY H1S2 C1S C2S 109.470 3.000
GTY C1S C2S H2S1 109.470 3.000
GTY C1S C2S H2S2 109.470 3.000
GTY C1S C2S C3S 111.000 3.000
GTY H2S1 C2S H2S2 107.900 3.000
GTY H2S1 C2S C3S 109.470 3.000
GTY H2S2 C2S C3S 109.470 3.000
GTY C2S C3S H3S1 109.470 3.000
GTY C2S C3S H3S2 109.470 3.000
GTY C2S C3S C4S 111.000 3.000
GTY H3S1 C3S H3S2 107.900 3.000
GTY H3S1 C3S C4S 109.470 3.000
GTY H3S2 C3S C4S 109.470 3.000
GTY C3S C4S H4S1 109.470 3.000
GTY C3S C4S H4S2 109.470 3.000
GTY C3S C4S C5S 111.000 3.000
GTY H4S1 C4S H4S2 107.900 3.000
GTY H4S1 C4S C5S 109.470 3.000
GTY H4S2 C4S C5S 109.470 3.000
GTY C4S C5S H5S1 109.470 3.000
GTY C4S C5S H5S2 109.470 3.000
GTY C4S C5S C6S 111.000 3.000
GTY H5S1 C5S H5S2 107.900 3.000
GTY H5S1 C5S C6S 109.470 3.000
GTY H5S2 C5S C6S 109.470 3.000
GTY C5S C6S H6S1 109.470 3.000
GTY C5S C6S H6S2 109.470 3.000
GTY C5S C6S C7S 111.000 3.000
GTY H6S1 C6S H6S2 107.900 3.000
GTY H6S1 C6S C7S 109.470 3.000
GTY H6S2 C6S C7S 109.470 3.000
GTY C6S C7S H7S1 109.470 3.000
GTY C6S C7S H7S2 109.470 3.000
GTY C6S C7S C8S 111.000 3.000
GTY H7S1 C7S H7S2 107.900 3.000
GTY H7S1 C7S C8S 109.470 3.000
GTY H7S2 C7S C8S 109.470 3.000
GTY C7S C8S H8S3 109.470 3.000
GTY C7S C8S H8S2 109.470 3.000
GTY C7S C8S H8S1 109.470 3.000
GTY H8S3 C8S H8S2 109.470 3.000
GTY H8S3 C8S H8S1 109.470 3.000
GTY H8S2 C8S H8S1 109.470 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
GTY var_1 O32 C3 CA3 N3 0.031 20.000 3
GTY var_2 C3 CA3 N3 C2 179.988 20.000 3
GTY CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
GTY var_3 N3 C2 CA2 CB2 -59.999 20.000 3
GTY var_4 C2 CA2 N2 CD1 -84.974 20.000 3
GTY CONST_2 CA2 N2 CD1 CG1 180.000 0.000 0
GTY var_5 N2 CD1 CG1 CB1 179.972 20.000 3
GTY var_6 CD1 CG1 CB1 CA1 -179.991 20.000 3
GTY var_7 CG1 CB1 CA1 N1 -65.049 20.000 3
GTY var_8 CB1 CA1 C1 O11 100.003 20.000 3
GTY var_9 CB1 CA1 N1 HN11 -173.768 20.000 1
GTY var_10 C2 CA2 CB2 SG2 -179.993 20.000 3
GTY var_11 CA2 CB2 SG2 C1S 180.000 20.000 1
GTY var_12 CB2 SG2 C1S C2S 179.997 20.000 1
GTY var_13 SG2 C1S C2S C3S 179.990 20.000 3
GTY var_14 C1S C2S C3S C4S 180.000 20.000 3
GTY var_15 C2S C3S C4S C5S -179.965 20.000 3
GTY var_16 C3S C4S C5S C6S -179.984 20.000 3
GTY var_17 C4S C5S C6S C7S 179.981 20.000 3
GTY var_18 C5S C6S C7S C8S 179.965 20.000 3
GTY var_19 C6S C7S C8S H8S1 179.972 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
GTY chir_01 CA1 N1 C1 CB1 positiv
GTY chir_02 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
GTY plan-1 N1 0.020
GTY plan-1 CA1 0.020
GTY plan-1 HN11 0.020
GTY plan-1 HN12 0.020
GTY plan-2 C1 0.020
GTY plan-2 CA1 0.020
GTY plan-2 O11 0.020
GTY plan-2 O12 0.020
GTY plan-3 CD1 0.020
GTY plan-3 CG1 0.020
GTY plan-3 OE1 0.020
GTY plan-3 N2 0.020
GTY plan-3 HN2 0.020
GTY plan-4 N2 0.020
GTY plan-4 CD1 0.020
GTY plan-4 CA2 0.020
GTY plan-4 HN2 0.020
GTY plan-5 C2 0.020
GTY plan-5 CA2 0.020
GTY plan-5 O2 0.020
GTY plan-5 N3 0.020
GTY plan-5 HN3 0.020
GTY plan-6 N3 0.020
GTY plan-6 C2 0.020
GTY plan-6 CA3 0.020
GTY plan-6 HN3 0.020
GTY plan-7 C3 0.020
GTY plan-7 CA3 0.020
GTY plan-7 O31 0.020
GTY plan-7 O32 0.020
# ------------------------------------------------------
|
