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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
SXE SXE 'O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]P' peptide 34 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SXE
#
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
SXE N N NH2 0.000 0.000 0.000 0.000
SXE HN1 H H 0.000 0.495 -0.027 0.878
SXE HN2 H H 0.000 0.373 -0.475 -0.808
SXE CA C CH1 0.000 -1.246 0.720 -0.100
SXE HA H H 0.000 -1.108 1.586 -0.762
SXE CB C CH2 0.000 -2.358 -0.157 -0.656
SXE HBC1 H H 0.000 -2.489 -1.032 -0.016
SXE HBC2 H H 0.000 -2.098 -0.482 -1.666
SXE OG O O2 0.000 -3.564 0.587 -0.694
SXE P1 P P 0.000 -4.913 -0.130 -1.252
SXE O1 O O 0.000 -4.694 -0.759 -2.605
SXE O2 O O2 0.000 -5.205 -1.259 -0.116
SXE C4 C CH2 0.000 -5.256 -0.902 1.255
SXE H4C1 H H 0.000 -6.047 -0.167 1.415
SXE H4C2 H H 0.000 -4.298 -0.475 1.559
SXE C5 C CH3 0.000 -5.541 -2.141 2.076
SXE H5C3 H H 0.000 -6.471 -2.554 1.780
SXE H5C2 H H 0.000 -4.773 -2.853 1.920
SXE H5C1 H H 0.000 -5.581 -1.883 3.103
SXE N1 N NH1 0.000 -6.112 1.009 -1.157
SXE HN10 H H 0.000 -6.897 0.877 -0.535
SXE C1 C CH1 0.000 -6.017 2.202 -1.984
SXE HB H H 0.000 -4.956 2.439 -2.150
SXE C2 C CH3 0.000 -6.678 1.925 -3.326
SXE H2C3 H H 0.000 -7.700 1.694 -3.175
SXE H2C2 H H 0.000 -6.596 2.782 -3.943
SXE H2C1 H H 0.000 -6.196 1.106 -3.794
SXE C3 C CH3 0.000 -6.678 3.365 -1.260
SXE H3C3 H H 0.000 -7.700 3.143 -1.096
SXE H3C2 H H 0.000 -6.196 3.520 -0.330
SXE H3C1 H H 0.000 -6.596 4.240 -1.850
SXE C C C 0.000 -1.598 1.209 1.288
SXE O O OC -0.500 -1.378 0.584 2.349
SXE OXT O OC -0.500 -2.187 2.313 1.259
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
SXE N n/a CA START
SXE HN1 N . .
SXE HN2 N . .
SXE CA N C .
SXE HA CA . .
SXE CB CA OG .
SXE HBC1 CB . .
SXE HBC2 CB . .
SXE OG CB P1 .
SXE P1 OG N1 .
SXE O1 P1 . .
SXE O2 P1 C4 .
SXE C4 O2 C5 .
SXE H4C1 C4 . .
SXE H4C2 C4 . .
SXE C5 C4 H5C1 .
SXE H5C3 C5 . .
SXE H5C2 C5 . .
SXE H5C1 C5 . .
SXE N1 P1 C1 .
SXE HN10 N1 . .
SXE C1 N1 C3 .
SXE HB C1 . .
SXE C2 C1 H2C1 .
SXE H2C3 C2 . .
SXE H2C2 C2 . .
SXE H2C1 C2 . .
SXE C3 C1 H3C1 .
SXE H3C3 C3 . .
SXE H3C2 C3 . .
SXE H3C1 C3 . .
SXE C CA . END
SXE O C . .
SXE OXT C . .
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
SXE CA N single 1.450 0.020
SXE C CA single 1.500 0.020
SXE O C deloc 1.250 0.020
SXE CB CA single 1.524 0.020
SXE OG CB single 1.426 0.020
SXE P1 OG single 1.610 0.020
SXE O1 P1 double 1.480 0.020
SXE N1 P1 single 1.750 0.020
SXE C1 N1 single 1.450 0.020
SXE C3 C1 single 1.524 0.020
SXE C2 C1 single 1.524 0.020
SXE O2 P1 single 1.610 0.020
SXE C4 O2 single 1.426 0.020
SXE C5 C4 single 1.513 0.020
SXE OXT C deloc 1.250 0.020
SXE HA CA single 1.099 0.020
SXE HBC1 CB single 1.092 0.020
SXE HBC2 CB single 1.092 0.020
SXE HB C1 single 1.099 0.020
SXE H3C1 C3 single 1.059 0.020
SXE H3C2 C3 single 1.059 0.020
SXE H3C3 C3 single 1.059 0.020
SXE H2C1 C2 single 1.059 0.020
SXE H2C2 C2 single 1.059 0.020
SXE H2C3 C2 single 1.059 0.020
SXE H4C1 C4 single 1.092 0.020
SXE H4C2 C4 single 1.092 0.020
SXE H5C1 C5 single 1.059 0.020
SXE H5C2 C5 single 1.059 0.020
SXE H5C3 C5 single 1.059 0.020
SXE HN1 N single 1.010 0.020
SXE HN2 N single 1.010 0.020
SXE HN10 N1 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
SXE HN1 N HN2 120.000 3.000
SXE HN1 N CA 120.000 3.000
SXE HN2 N CA 120.000 3.000
SXE N CA HA 109.470 3.000
SXE N CA CB 109.470 3.000
SXE N CA C 109.470 3.000
SXE HA CA CB 108.340 3.000
SXE HA CA C 108.810 3.000
SXE CB CA C 109.470 3.000
SXE CA CB HBC1 109.470 3.000
SXE CA CB HBC2 109.470 3.000
SXE CA CB OG 109.470 3.000
SXE HBC1 CB HBC2 107.900 3.000
SXE HBC1 CB OG 109.470 3.000
SXE HBC2 CB OG 109.470 3.000
SXE CB OG P1 120.500 3.000
SXE OG P1 O1 109.500 3.000
SXE OG P1 O2 102.600 3.000
SXE OG P1 N1 109.500 3.000
SXE O1 P1 O2 109.500 3.000
SXE O1 P1 N1 109.500 3.000
SXE O2 P1 N1 109.500 3.000
SXE P1 O2 C4 120.500 3.000
SXE O2 C4 H4C1 109.470 3.000
SXE O2 C4 H4C2 109.470 3.000
SXE O2 C4 C5 109.470 3.000
SXE H4C1 C4 H4C2 107.900 3.000
SXE H4C1 C4 C5 109.470 3.000
SXE H4C2 C4 C5 109.470 3.000
SXE C4 C5 H5C3 109.470 3.000
SXE C4 C5 H5C2 109.470 3.000
SXE C4 C5 H5C1 109.470 3.000
SXE H5C3 C5 H5C2 109.470 3.000
SXE H5C3 C5 H5C1 109.470 3.000
SXE H5C2 C5 H5C1 109.470 3.000
SXE P1 N1 HN10 120.000 3.000
SXE P1 N1 C1 120.000 3.000
SXE HN10 N1 C1 118.500 3.000
SXE N1 C1 HB 108.550 3.000
SXE N1 C1 C2 110.000 3.000
SXE N1 C1 C3 110.000 3.000
SXE HB C1 C2 108.340 3.000
SXE HB C1 C3 108.340 3.000
SXE C2 C1 C3 111.000 3.000
SXE C1 C2 H2C3 109.470 3.000
SXE C1 C2 H2C2 109.470 3.000
SXE C1 C2 H2C1 109.470 3.000
SXE H2C3 C2 H2C2 109.470 3.000
SXE H2C3 C2 H2C1 109.470 3.000
SXE H2C2 C2 H2C1 109.470 3.000
SXE C1 C3 H3C3 109.470 3.000
SXE C1 C3 H3C2 109.470 3.000
SXE C1 C3 H3C1 109.470 3.000
SXE H3C3 C3 H3C2 109.470 3.000
SXE H3C3 C3 H3C1 109.470 3.000
SXE H3C2 C3 H3C1 109.470 3.000
SXE CA C O 118.500 3.000
SXE CA C OXT 118.500 3.000
SXE 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
SXE var_1 HN2 N CA C 175.000 20.000 1
SXE var_2 N CA CB OG 178.228 20.000 3
SXE var_3 CA CB OG P1 -179.962 20.000 1
SXE var_4 CB OG P1 N1 179.998 20.000 1
SXE var_5 OG P1 O2 C4 51.599 20.000 1
SXE var_6 P1 O2 C4 C5 -179.990 20.000 1
SXE var_7 O2 C4 C5 H5C1 179.987 20.000 3
SXE var_8 OG P1 N1 C1 65.014 20.000 1
SXE var_9 P1 N1 C1 C3 -149.008 20.000 3
SXE var_10 N1 C1 C2 H2C1 -58.901 20.000 3
SXE var_11 N1 C1 C3 H3C1 179.036 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
SXE chir_01 CA N C CB positiv
SXE chir_02 C1 N1 C3 C2 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
SXE plan-1 N 0.020
SXE plan-1 CA 0.020
SXE plan-1 HN1 0.020
SXE plan-1 HN2 0.020
SXE plan-2 C 0.020
SXE plan-2 CA 0.020
SXE plan-2 O 0.020
SXE plan-2 OXT 0.020
SXE plan-3 N1 0.020
SXE plan-3 P1 0.020
SXE plan-3 C1 0.020
SXE plan-3 HN10 0.020
# ------------------------------------------------------
|
