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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
CSH CSH '"[2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H' non-polymer 36 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSH
#
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
CSH OXT O OC -0.500 0.000 0.000 0.000
CSH C3 C C 0.000 -1.228 0.116 -0.211
CSH O3 O OC -0.500 -1.635 0.587 -1.296
CSH CA3 C CH2 0.000 -2.217 -0.310 0.844
CSH HA31 H H 0.000 -2.048 0.267 1.755
CSH HA32 H H 0.000 -2.084 -1.373 1.058
CSH N3 N N 0.000 -3.579 -0.075 0.359
CSH C1 C CH1 0.000 -4.390 -1.042 -0.391
CSH H1 H H 0.000 -4.074 -1.067 -1.443
CSH CA1 C CH1 0.000 -4.258 -2.434 0.232
CSH HA1 H H 0.000 -3.199 -2.725 0.257
CSH CB1 C CH2 0.000 -5.045 -3.443 -0.606
CSH HB11 H H 0.000 -4.708 -3.395 -1.644
CSH HB12 H H 0.000 -6.109 -3.204 -0.559
CSH OG2 O OH1 0.000 -4.828 -4.760 -0.093
CSH HOG H H 0.000 -5.325 -5.398 -0.623
CSH N1 N NH2 0.000 -4.792 -2.411 1.600
CSH HN12 H H 0.000 -4.196 -2.643 2.386
CSH HN11 H H 0.000 -5.760 -2.162 1.767
CSH C2 C C 0.000 -4.281 1.063 0.534
CSH O2 O O 0.000 -3.887 2.057 1.107
CSH CA2 C CH1 0.000 -5.642 0.892 -0.106
CSH HA2 H H 0.000 -5.676 1.407 -1.076
CSH N2 N NH1 0.000 -5.791 -0.571 -0.291
CSH HN2 H H 0.000 -6.641 -1.114 -0.338
CSH CB2 C CH2 0.000 -6.735 1.427 0.821
CSH HB21 H H 0.000 -6.559 2.486 1.019
CSH HB22 H H 0.000 -6.717 0.874 1.762
CSH CG C CR5 0.000 -8.079 1.255 0.161
CSH CD2 C CR15 0.000 -9.140 0.609 0.682
CSH HD2 H H 0.000 -9.187 0.119 1.647
CSH NE2 N NR15 0.000 -10.147 0.690 -0.242
CSH HE2 H H 0.000 -11.104 0.294 -0.148
CSH CE1 C CR15 0.000 -9.665 1.379 -1.298
CSH HE1 H H 0.000 -10.214 1.616 -2.200
CSH ND1 N NRD5 0.000 -8.427 1.713 -1.051
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
CSH OXT n/a C3 START
CSH C3 OXT CA3 .
CSH O3 C3 . .
CSH CA3 C3 N3 .
CSH HA31 CA3 . .
CSH HA32 CA3 . .
CSH N3 CA3 C2 .
CSH C1 N3 CA1 .
CSH H1 C1 . .
CSH CA1 C1 N1 .
CSH HA1 CA1 . .
CSH CB1 CA1 OG2 .
CSH HB11 CB1 . .
CSH HB12 CB1 . .
CSH OG2 CB1 HOG .
CSH HOG OG2 . .
CSH N1 CA1 HN11 .
CSH HN12 N1 . .
CSH HN11 N1 . .
CSH C2 N3 CA2 .
CSH O2 C2 . .
CSH CA2 C2 CB2 .
CSH HA2 CA2 . .
CSH N2 CA2 HN2 .
CSH HN2 N2 . .
CSH CB2 CA2 CG .
CSH HB21 CB2 . .
CSH HB22 CB2 . .
CSH CG CB2 CD2 .
CSH CD2 CG NE2 .
CSH HD2 CD2 . .
CSH NE2 CD2 CE1 .
CSH HE2 NE2 . .
CSH CE1 NE2 ND1 .
CSH HE1 CE1 . .
CSH ND1 CE1 . END
CSH C1 N2 . ADD
CSH CG ND1 . 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
CSH C1 N2 single 1.450 0.020
CSH C1 N3 single 1.455 0.020
CSH CA1 C1 single 1.524 0.020
CSH H1 C1 single 1.099 0.020
CSH N2 CA2 single 1.450 0.020
CSH HN2 N2 single 1.010 0.020
CSH CA2 C2 single 1.500 0.020
CSH CB2 CA2 single 1.524 0.020
CSH HA2 CA2 single 1.099 0.020
CSH O2 C2 double 1.220 0.020
CSH C2 N3 single 1.330 0.020
CSH N3 CA3 single 1.455 0.020
CSH CA3 C3 single 1.510 0.020
CSH HA31 CA3 single 1.092 0.020
CSH HA32 CA3 single 1.092 0.020
CSH O3 C3 deloc 1.250 0.020
CSH C3 OXT deloc 1.250 0.020
CSH N1 CA1 single 1.450 0.020
CSH CB1 CA1 single 1.524 0.020
CSH HA1 CA1 single 1.099 0.020
CSH HN11 N1 single 1.010 0.020
CSH HN12 N1 single 1.010 0.020
CSH OG2 CB1 single 1.432 0.020
CSH HB11 CB1 single 1.092 0.020
CSH HB12 CB1 single 1.092 0.020
CSH HOG OG2 single 0.967 0.020
CSH CG CB2 single 1.510 0.020
CSH HB21 CB2 single 1.092 0.020
CSH HB22 CB2 single 1.092 0.020
CSH CG ND1 single 1.350 0.020
CSH CD2 CG double 1.387 0.020
CSH ND1 CE1 double 1.350 0.020
CSH NE2 CD2 single 1.350 0.020
CSH HD2 CD2 single 1.083 0.020
CSH CE1 NE2 single 1.350 0.020
CSH HE1 CE1 single 1.083 0.020
CSH HE2 NE2 single 1.040 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
CSH OXT C3 O3 123.000 3.000
CSH OXT C3 CA3 118.500 3.000
CSH O3 C3 CA3 118.500 3.000
CSH C3 CA3 HA31 109.470 3.000
CSH C3 CA3 HA32 109.470 3.000
CSH C3 CA3 N3 109.500 3.000
CSH HA31 CA3 HA32 107.900 3.000
CSH HA31 CA3 N3 109.470 3.000
CSH HA32 CA3 N3 109.470 3.000
CSH CA3 N3 C1 112.000 3.000
CSH CA3 N3 C2 127.000 3.000
CSH C1 N3 C2 121.000 3.000
CSH N3 C1 H1 109.470 3.000
CSH N3 C1 CA1 105.000 3.000
CSH N3 C1 N2 109.500 3.000
CSH H1 C1 CA1 108.340 3.000
CSH H1 C1 N2 108.550 3.000
CSH CA1 C1 N2 110.000 3.000
CSH C1 CA1 HA1 108.340 3.000
CSH C1 CA1 CB1 111.000 3.000
CSH C1 CA1 N1 109.470 3.000
CSH HA1 CA1 CB1 108.340 3.000
CSH HA1 CA1 N1 109.470 3.000
CSH CB1 CA1 N1 109.470 3.000
CSH CA1 CB1 HB11 109.470 3.000
CSH CA1 CB1 HB12 109.470 3.000
CSH CA1 CB1 OG2 109.470 3.000
CSH HB11 CB1 HB12 107.900 3.000
CSH HB11 CB1 OG2 109.470 3.000
CSH HB12 CB1 OG2 109.470 3.000
CSH CB1 OG2 HOG 109.470 3.000
CSH CA1 N1 HN12 120.000 3.000
CSH CA1 N1 HN11 120.000 3.000
CSH HN12 N1 HN11 120.000 3.000
CSH N3 C2 O2 123.000 3.000
CSH N3 C2 CA2 116.500 3.000
CSH O2 C2 CA2 120.500 3.000
CSH C2 CA2 HA2 108.810 3.000
CSH C2 CA2 N2 111.600 3.000
CSH C2 CA2 CB2 109.470 3.000
CSH HA2 CA2 N2 108.550 3.000
CSH HA2 CA2 CB2 108.340 3.000
CSH N2 CA2 CB2 110.000 3.000
CSH CA2 N2 HN2 118.500 3.000
CSH CA2 N2 C1 120.000 3.000
CSH HN2 N2 C1 118.500 3.000
CSH CA2 CB2 HB21 109.470 3.000
CSH CA2 CB2 HB22 109.470 3.000
CSH CA2 CB2 CG 109.470 3.000
CSH HB21 CB2 HB22 107.900 3.000
CSH HB21 CB2 CG 109.470 3.000
CSH HB22 CB2 CG 109.470 3.000
CSH CB2 CG CD2 126.000 3.000
CSH CB2 CG ND1 126.000 3.000
CSH CD2 CG ND1 108.000 3.000
CSH CG CD2 HD2 126.000 3.000
CSH CG CD2 NE2 108.000 3.000
CSH HD2 CD2 NE2 126.000 3.000
CSH CD2 NE2 HE2 126.000 3.000
CSH CD2 NE2 CE1 108.000 3.000
CSH HE2 NE2 CE1 126.000 3.000
CSH NE2 CE1 HE1 126.000 3.000
CSH NE2 CE1 ND1 108.000 3.000
CSH HE1 CE1 ND1 126.000 3.000
CSH CE1 ND1 CG 108.000 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
CSH var_1 OXT C3 CA3 N3 -179.993 20.000 3
CSH var_2 C3 CA3 N3 C2 -90.046 20.000 1
CSH var_3 CA3 N3 C1 CA1 30.000 20.000 3
CSH var_4 N3 C1 N2 CA2 30.000 20.000 3
CSH var_5 N3 C1 CA1 N1 63.168 20.000 3
CSH var_6 C1 CA1 CB1 OG2 175.014 20.000 3
CSH var_7 CA1 CB1 OG2 HOG -179.964 20.000 1
CSH var_8 C1 CA1 N1 HN11 60.033 20.000 1
CSH CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
CSH var_9 N3 C2 CA2 CB2 150.000 20.000 3
CSH var_10 C2 CA2 N2 C1 -30.000 20.000 3
CSH var_11 C2 CA2 CB2 CG 179.632 20.000 3
CSH var_12 CA2 CB2 CG CD2 124.694 20.000 2
CSH CONST_2 CB2 CG ND1 CE1 180.000 0.000 0
CSH CONST_3 CB2 CG CD2 NE2 180.000 0.000 0
CSH CONST_4 CG CD2 NE2 CE1 0.000 0.000 0
CSH CONST_5 CD2 NE2 CE1 ND1 0.000 0.000 0
CSH CONST_6 NE2 CE1 ND1 CG 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
CSH chir_01 C1 N2 N3 CA1 negativ
CSH chir_02 CA2 N2 C2 CB2 positiv
CSH chir_03 CA1 C1 N1 CB1 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
CSH plan-1 N2 0.020
CSH plan-1 C1 0.020
CSH plan-1 CA2 0.020
CSH plan-1 HN2 0.020
CSH plan-2 C2 0.020
CSH plan-2 CA2 0.020
CSH plan-2 O2 0.020
CSH plan-2 N3 0.020
CSH plan-3 N3 0.020
CSH plan-3 C1 0.020
CSH plan-3 C2 0.020
CSH plan-3 CA3 0.020
CSH plan-4 C3 0.020
CSH plan-4 CA3 0.020
CSH plan-4 O3 0.020
CSH plan-4 OXT 0.020
CSH plan-5 N1 0.020
CSH plan-5 CA1 0.020
CSH plan-5 HN11 0.020
CSH plan-5 HN12 0.020
CSH plan-6 CG 0.020
CSH plan-6 CB2 0.020
CSH plan-6 ND1 0.020
CSH plan-6 CD2 0.020
CSH plan-6 CE1 0.020
CSH plan-6 NE2 0.020
CSH plan-6 HD2 0.020
CSH plan-6 HE1 0.020
CSH plan-6 HE2 0.020
# ------------------------------------------------------
|
