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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
SAH SAH 'S-ADENOSYL-L-HOMOCYSTEINE ' peptide 45 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAH
#
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
SAH N N NH2 0.000 0.000 0.000 0.000
SAH HN1 H H 0.000 0.951 -0.342 0.068
SAH HN2 H H 0.000 -0.322 0.404 -0.872
SAH CA C CH1 0.000 -0.904 -0.090 1.154
SAH HA H H 0.000 -1.164 0.922 1.495
SAH CB C CH2 0.000 -2.177 -0.833 0.746
SAH HB1 H H 0.000 -2.848 -0.902 1.605
SAH HB2 H H 0.000 -1.918 -1.839 0.408
SAH CG C CH2 0.000 -2.871 -0.077 -0.385
SAH HG1 H H 0.000 -2.198 -0.009 -1.243
SAH HG2 H H 0.000 -3.128 0.929 -0.045
SAH SD S S2 0.000 -4.382 -0.957 -0.868
SAH "C5'" C CH2 0.000 -4.977 0.134 -2.187
SAH "H5'1" H H 0.000 -4.225 0.193 -2.977
SAH "H5'2" H H 0.000 -5.155 1.132 -1.780
SAH "C4'" C CH1 0.000 -6.281 -0.423 -2.763
SAH "H4'" H H 0.000 -6.111 -1.433 -3.163
SAH "C3'" C CH1 0.000 -6.798 0.502 -3.880
SAH "H3'" H H 0.000 -6.148 1.382 -3.982
SAH "O3'" O OH1 0.000 -6.887 -0.200 -5.120
SAH "HO3'" H H 0.000 -7.269 0.380 -5.792
SAH "C2'" C CH1 0.000 -8.210 0.923 -3.393
SAH "H2'" H H 0.000 -8.177 1.904 -2.898
SAH "O2'" O OH1 0.000 -9.141 0.931 -4.477
SAH "HO2'" H H 0.000 -8.908 1.636 -5.097
SAH "C1'" C CH1 0.000 -8.552 -0.196 -2.378
SAH "H1'" H H 0.000 -8.921 -1.090 -2.899
SAH "O4'" O O2 0.000 -7.286 -0.467 -1.738
SAH N9 N NR5 0.000 -9.535 0.273 -1.400
SAH C4 C CR56 0.000 -10.897 0.117 -1.478
SAH C5 C CR56 0.000 -11.422 0.720 -0.322
SAH N7 N NRD5 0.000 -10.374 1.211 0.384
SAH C8 C CR15 0.000 -9.267 0.949 -0.247
SAH H8 H H 0.000 -8.277 1.228 0.094
SAH N3 N NRD6 0.000 -11.728 -0.452 -2.342
SAH C2 C CR16 0.000 -13.027 -0.444 -2.132
SAH H2 H H 0.000 -13.676 -0.914 -2.860
SAH N1 N NRD6 0.000 -13.568 0.114 -1.063
SAH C6 C CR6 0.000 -12.814 0.703 -0.140
SAH N6 N NH2 0.000 -13.390 1.285 0.976
SAH HN62 H H 0.000 -14.397 1.271 1.104
SAH HN61 H H 0.000 -12.812 1.734 1.680
SAH C C C 0.000 -0.220 -0.836 2.269
SAH O O OC -0.500 0.628 -1.716 2.006
SAH OXT O OC -0.500 -0.502 -0.577 3.460
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
SAH N n/a CA START
SAH HN1 N . .
SAH HN2 N . .
SAH CA N C .
SAH HA CA . .
SAH CB CA CG .
SAH HB1 CB . .
SAH HB2 CB . .
SAH CG CB SD .
SAH HG1 CG . .
SAH HG2 CG . .
SAH SD CG "C5'" .
SAH "C5'" SD "C4'" .
SAH "H5'1" "C5'" . .
SAH "H5'2" "C5'" . .
SAH "C4'" "C5'" "C3'" .
SAH "H4'" "C4'" . .
SAH "C3'" "C4'" "C2'" .
SAH "H3'" "C3'" . .
SAH "O3'" "C3'" "HO3'" .
SAH "HO3'" "O3'" . .
SAH "C2'" "C3'" "C1'" .
SAH "H2'" "C2'" . .
SAH "O2'" "C2'" "HO2'" .
SAH "HO2'" "O2'" . .
SAH "C1'" "C2'" N9 .
SAH "H1'" "C1'" . .
SAH "O4'" "C1'" . .
SAH N9 "C1'" C4 .
SAH C4 N9 N3 .
SAH C5 C4 N7 .
SAH N7 C5 C8 .
SAH C8 N7 H8 .
SAH H8 C8 . .
SAH N3 C4 C2 .
SAH C2 N3 N1 .
SAH H2 C2 . .
SAH N1 C2 C6 .
SAH C6 N1 N6 .
SAH N6 C6 HN61 .
SAH HN62 N6 . .
SAH HN61 N6 . .
SAH C CA . END
SAH O C . .
SAH OXT C . .
SAH "C4'" "O4'" . ADD
SAH N9 C8 . ADD
SAH C5 C6 . 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
SAH CA N single 1.450 0.020
SAH CB CA single 1.524 0.020
SAH C CA single 1.500 0.020
SAH HA CA single 1.099 0.020
SAH CG CB single 1.524 0.020
SAH HB1 CB single 1.092 0.020
SAH HB2 CB single 1.092 0.020
SAH SD CG single 1.762 0.020
SAH HG1 CG single 1.092 0.020
SAH HG2 CG single 1.092 0.020
SAH "C5'" SD single 1.762 0.020
SAH O C deloc 1.250 0.020
SAH OXT C deloc 1.250 0.020
SAH "C4'" "C5'" single 1.524 0.020
SAH "H5'1" "C5'" single 1.092 0.020
SAH "H5'2" "C5'" single 1.092 0.020
SAH "C4'" "O4'" single 1.426 0.020
SAH "C3'" "C4'" single 1.524 0.020
SAH "H4'" "C4'" single 1.099 0.020
SAH "O4'" "C1'" single 1.426 0.020
SAH "O3'" "C3'" single 1.432 0.020
SAH "C2'" "C3'" single 1.524 0.020
SAH "H3'" "C3'" single 1.099 0.020
SAH "HO3'" "O3'" single 0.967 0.020
SAH "O2'" "C2'" single 1.432 0.020
SAH "C1'" "C2'" single 1.524 0.020
SAH "H2'" "C2'" single 1.099 0.020
SAH "HO2'" "O2'" single 0.967 0.020
SAH N9 "C1'" single 1.485 0.020
SAH "H1'" "C1'" single 1.099 0.020
SAH N9 C8 single 1.337 0.020
SAH C4 N9 single 1.337 0.020
SAH C8 N7 double 1.350 0.020
SAH H8 C8 single 1.083 0.020
SAH N7 C5 single 1.350 0.020
SAH C5 C6 single 1.490 0.020
SAH C5 C4 double 1.490 0.020
SAH N6 C6 single 1.355 0.020
SAH C6 N1 double 1.350 0.020
SAH N1 C2 single 1.337 0.020
SAH C2 N3 double 1.337 0.020
SAH H2 C2 single 1.083 0.020
SAH N3 C4 single 1.355 0.020
SAH HN1 N single 1.010 0.020
SAH HN2 N single 1.010 0.020
SAH HN61 N6 single 1.010 0.020
SAH HN62 N6 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
SAH HN1 N HN2 120.000 3.000
SAH HN1 N CA 120.000 3.000
SAH HN2 N CA 120.000 3.000
SAH N CA HA 109.470 3.000
SAH N CA CB 109.470 3.000
SAH N CA C 109.470 3.000
SAH HA CA CB 108.340 3.000
SAH HA CA C 108.810 3.000
SAH CB CA C 109.470 3.000
SAH CA CB HB1 109.470 3.000
SAH CA CB HB2 109.470 3.000
SAH CA CB CG 111.000 3.000
SAH HB1 CB HB2 107.900 3.000
SAH HB1 CB CG 109.470 3.000
SAH HB2 CB CG 109.470 3.000
SAH CB CG HG1 109.470 3.000
SAH CB CG HG2 109.470 3.000
SAH CB CG SD 109.500 3.000
SAH HG1 CG HG2 107.900 3.000
SAH HG1 CG SD 109.500 3.000
SAH HG2 CG SD 109.500 3.000
SAH CG SD "C5'" 100.070 3.000
SAH SD "C5'" "H5'1" 109.500 3.000
SAH SD "C5'" "H5'2" 109.500 3.000
SAH SD "C5'" "C4'" 109.500 3.000
SAH "H5'1" "C5'" "H5'2" 107.900 3.000
SAH "H5'1" "C5'" "C4'" 109.470 3.000
SAH "H5'2" "C5'" "C4'" 109.470 3.000
SAH "C5'" "C4'" "H4'" 108.340 3.000
SAH "C5'" "C4'" "C3'" 111.000 3.000
SAH "C5'" "C4'" "O4'" 109.470 3.000
SAH "H4'" "C4'" "C3'" 108.340 3.000
SAH "H4'" "C4'" "O4'" 109.470 3.000
SAH "C3'" "C4'" "O4'" 109.470 3.000
SAH "C4'" "C3'" "H3'" 108.340 3.000
SAH "C4'" "C3'" "O3'" 109.470 3.000
SAH "C4'" "C3'" "C2'" 111.000 3.000
SAH "H3'" "C3'" "O3'" 109.470 3.000
SAH "H3'" "C3'" "C2'" 108.340 3.000
SAH "O3'" "C3'" "C2'" 109.470 3.000
SAH "C3'" "O3'" "HO3'" 109.470 3.000
SAH "C3'" "C2'" "H2'" 108.340 3.000
SAH "C3'" "C2'" "O2'" 109.470 3.000
SAH "C3'" "C2'" "C1'" 111.000 3.000
SAH "H2'" "C2'" "O2'" 109.470 3.000
SAH "H2'" "C2'" "C1'" 108.340 3.000
SAH "O2'" "C2'" "C1'" 109.470 3.000
SAH "C2'" "O2'" "HO2'" 109.470 3.000
SAH "C2'" "C1'" "H1'" 108.340 3.000
SAH "C2'" "C1'" "O4'" 109.470 3.000
SAH "C2'" "C1'" N9 109.470 3.000
SAH "H1'" "C1'" "O4'" 109.470 3.000
SAH "H1'" "C1'" N9 109.470 3.000
SAH "O4'" "C1'" N9 109.470 3.000
SAH "C1'" "O4'" "C4'" 111.800 3.000
SAH "C1'" N9 C4 126.000 3.000
SAH "C1'" N9 C8 126.000 3.000
SAH C4 N9 C8 108.000 3.000
SAH N9 C4 C5 108.000 3.000
SAH N9 C4 N3 132.000 3.000
SAH C5 C4 N3 120.000 3.000
SAH C4 C5 N7 108.000 3.000
SAH C4 C5 C6 120.000 3.000
SAH N7 C5 C6 132.000 3.000
SAH C5 N7 C8 108.000 3.000
SAH N7 C8 H8 126.000 3.000
SAH N7 C8 N9 108.000 3.000
SAH H8 C8 N9 126.000 3.000
SAH C4 N3 C2 120.000 3.000
SAH N3 C2 H2 120.000 3.000
SAH N3 C2 N1 120.000 3.000
SAH H2 C2 N1 120.000 3.000
SAH C2 N1 C6 120.000 3.000
SAH N1 C6 N6 120.000 3.000
SAH N1 C6 C5 120.000 3.000
SAH N6 C6 C5 120.000 3.000
SAH C6 N6 HN62 120.000 3.000
SAH C6 N6 HN61 120.000 3.000
SAH HN62 N6 HN61 120.000 3.000
SAH CA C O 118.500 3.000
SAH CA C OXT 118.500 3.000
SAH 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
SAH var_1 HN2 N CA C 175.000 20.000 1
SAH var_2 N CA CB CG -60.032 20.000 3
SAH var_3 CA CB CG SD -179.964 20.000 3
SAH var_4 CB CG SD "C5'" -179.959 20.000 1
SAH var_5 CG SD "C5'" "C4'" 179.995 20.000 1
SAH var_6 SD "C5'" "C4'" "C3'" 179.702 20.000 3
SAH var_7 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
SAH var_8 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
SAH var_9 "C4'" "C3'" "O3'" "HO3'" 176.193 20.000 1
SAH var_10 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
SAH var_11 "C3'" "C2'" "O2'" "HO2'" -67.249 20.000 1
SAH var_12 "C3'" "C2'" "C1'" N9 150.000 20.000 3
SAH var_13 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
SAH var_14 "C2'" "C1'" N9 C4 94.070 20.000 1
SAH CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
SAH CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
SAH CONST_3 N9 C4 C5 N7 0.000 0.000 0
SAH CONST_4 C4 C5 C6 N1 0.000 0.000 0
SAH CONST_5 C4 C5 N7 C8 0.000 0.000 0
SAH CONST_6 C5 N7 C8 N9 0.000 0.000 0
SAH CONST_7 N9 C4 N3 C2 180.000 0.000 0
SAH CONST_8 C4 N3 C2 N1 0.000 0.000 0
SAH CONST_9 N3 C2 N1 C6 0.000 0.000 0
SAH CONST_10 C2 N1 C6 N6 180.000 0.000 0
SAH CONST_11 N1 C6 N6 HN61 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
SAH chir_01 CA N CB C negativ
SAH chir_02 "C4'" "C5'" "O4'" "C3'" negativ
SAH chir_03 "C3'" "C4'" "O3'" "C2'" negativ
SAH chir_04 "C2'" "C3'" "O2'" "C1'" negativ
SAH chir_05 "C1'" "O4'" "C2'" N9 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
SAH plan-1 N 0.020
SAH plan-1 CA 0.020
SAH plan-1 HN1 0.020
SAH plan-1 HN2 0.020
SAH plan-2 C 0.020
SAH plan-2 CA 0.020
SAH plan-2 O 0.020
SAH plan-2 OXT 0.020
SAH plan-3 N9 0.020
SAH plan-3 "C1'" 0.020
SAH plan-3 C8 0.020
SAH plan-3 C4 0.020
SAH plan-3 N7 0.020
SAH plan-3 H8 0.020
SAH plan-3 C5 0.020
SAH plan-3 C6 0.020
SAH plan-3 N1 0.020
SAH plan-3 C2 0.020
SAH plan-3 N3 0.020
SAH plan-3 N6 0.020
SAH plan-3 H2 0.020
SAH plan-3 HN62 0.020
SAH plan-3 HN61 0.020
SAH plan-4 N6 0.020
SAH plan-4 C6 0.020
SAH plan-4 HN61 0.020
SAH plan-4 HN62 0.020
# ------------------------------------------------------
|
