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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
SE0 SE0 '"(2R)-2-[(1R)-2-[(2S)-2-amino-2-carb' non-polymer 50 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SE0
#
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
SE0 O12 O O 0.000 0.000 0.000 0.000
SE0 C11 C C 0.000 -0.336 -1.088 -0.421
SE0 C13 C CH2 0.000 0.408 -1.714 -1.572
SE0 H13 H H 0.000 -0.280 -1.881 -2.402
SE0 H13A H H 0.000 0.832 -2.669 -1.254
SE0 C14 C CH1 0.000 1.534 -0.778 -2.020
SE0 H14 H H 0.000 2.213 -0.555 -1.185
SE0 S19 S S2 0.000 0.853 0.766 -2.740
SE0 C17 C CH2 0.000 2.068 0.951 -4.097
SE0 H17 H H 0.000 2.611 1.896 -4.029
SE0 H17A H H 0.000 1.595 0.874 -5.078
SE0 C16 C CH2 0.000 3.050 -0.223 -3.905
SE0 H16 H H 0.000 3.888 0.097 -3.282
SE0 H16A H H 0.000 3.425 -0.552 -4.876
SE0 C15 C CH2 0.000 2.311 -1.384 -3.218
SE0 H15A H H 0.000 3.020 -2.131 -2.853
SE0 H15 H H 0.000 1.609 -1.857 -3.908
SE0 N10 N NH1 0.000 -1.376 -1.735 0.142
SE0 HN10 H H 0.000 -1.657 -2.640 -0.208
SE0 C7 C CH1 0.000 -2.099 -1.126 1.260
SE0 H7 H H 0.000 -1.396 -0.563 1.888
SE0 C6 C CH1 0.000 -3.172 -0.179 0.718
SE0 H6 H H 0.000 -3.919 -0.759 0.158
SE0 N5 N N 0.000 -2.553 0.791 -0.170
SE0 C4 C C 0.000 -2.852 2.023 -0.312
SE0 "C4'" C C 0.000 -2.071 2.793 -1.316
SE0 O4B O OC -0.500 -1.084 2.268 -1.877
SE0 O4A O OC -0.500 -2.400 3.967 -1.598
SE0 C3 C C 0.000 -3.893 2.753 0.421
SE0 "C3'" C C2 0.000 -3.948 4.080 0.366
SE0 "H3'A" H H 0.000 -3.154 4.636 -0.107
SE0 "H3'" H H 0.000 -4.786 4.607 0.795
SE0 C2 C CH2 0.000 -4.907 1.978 1.241
SE0 H2A H H 0.000 -5.665 1.529 0.596
SE0 H2 H H 0.000 -5.392 2.628 1.973
SE0 S1 S S2 0.000 -3.985 0.665 2.107
SE0 C8 C C 0.000 -2.753 -2.207 2.082
SE0 O9 O O -0.500 -2.623 -3.408 1.756
SE0 OG O O2 -0.500 -3.426 -1.904 3.092
SE0 CB C CH2 0.000 -4.076 -2.974 3.910
SE0 HB H H 0.000 -3.291 -3.644 4.269
SE0 HBA H H 0.000 -4.755 -3.527 3.259
SE0 CA C CH1 0.000 -4.853 -2.412 5.103
SE0 HA H H 0.000 -5.583 -1.671 4.747
SE0 N N NH2 0.000 -3.920 -1.770 6.038
SE0 HNA H H 0.000 -2.921 -1.805 5.869
SE0 HN H H 0.000 -4.268 -1.289 6.859
SE0 C C C 0.000 -5.577 -3.533 5.804
SE0 O O OC -0.500 -5.098 -4.030 6.847
SE0 OXT O OC -0.500 -6.657 -3.965 5.343
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
SE0 O12 n/a C11 START
SE0 C11 O12 N10 .
SE0 C13 C11 C14 .
SE0 H13 C13 . .
SE0 H13A C13 . .
SE0 C14 C13 S19 .
SE0 H14 C14 . .
SE0 S19 C14 C17 .
SE0 C17 S19 C16 .
SE0 H17 C17 . .
SE0 H17A C17 . .
SE0 C16 C17 C15 .
SE0 H16 C16 . .
SE0 H16A C16 . .
SE0 C15 C16 H15 .
SE0 H15A C15 . .
SE0 H15 C15 . .
SE0 N10 C11 C7 .
SE0 HN10 N10 . .
SE0 C7 N10 C8 .
SE0 H7 C7 . .
SE0 C6 C7 S1 .
SE0 H6 C6 . .
SE0 N5 C6 C4 .
SE0 C4 N5 C3 .
SE0 "C4'" C4 O4A .
SE0 O4B "C4'" . .
SE0 O4A "C4'" . .
SE0 C3 C4 C2 .
SE0 "C3'" C3 "H3'" .
SE0 "H3'A" "C3'" . .
SE0 "H3'" "C3'" . .
SE0 C2 C3 H2 .
SE0 H2A C2 . .
SE0 H2 C2 . .
SE0 S1 C6 . .
SE0 C8 C7 OG .
SE0 O9 C8 . .
SE0 OG C8 CB .
SE0 CB OG CA .
SE0 HB CB . .
SE0 HBA CB . .
SE0 CA CB C .
SE0 HA CA . .
SE0 N CA HN .
SE0 HNA N . .
SE0 HN N . .
SE0 C CA OXT .
SE0 O C . .
SE0 OXT C . END
SE0 S1 C2 . ADD
SE0 C14 C15 . 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
SE0 N CA single 1.450 0.020
SE0 HN N single 1.010 0.020
SE0 HNA N single 1.010 0.020
SE0 C CA single 1.500 0.020
SE0 CA CB single 1.524 0.020
SE0 HA CA single 1.099 0.020
SE0 O C deloc 1.250 0.020
SE0 OXT C deloc 1.250 0.020
SE0 CB OG single 1.426 0.020
SE0 HB CB single 1.092 0.020
SE0 HBA CB single 1.092 0.020
SE0 OG C8 deloc 1.454 0.020
SE0 S1 C6 single 1.765 0.020
SE0 S1 C2 single 1.762 0.020
SE0 C2 C3 single 1.510 0.020
SE0 H2 C2 single 1.092 0.020
SE0 H2A C2 single 1.092 0.020
SE0 C3 C4 single 1.460 0.020
SE0 "C3'" C3 double 1.320 0.020
SE0 "H3'" "C3'" single 1.077 0.020
SE0 "H3'A" "C3'" single 1.077 0.020
SE0 C4 N5 double 1.260 0.020
SE0 "C4'" C4 single 1.460 0.020
SE0 O4A "C4'" deloc 1.250 0.020
SE0 O4B "C4'" deloc 1.250 0.020
SE0 N5 C6 single 1.455 0.020
SE0 C6 C7 single 1.524 0.020
SE0 H6 C6 single 1.099 0.020
SE0 C8 C7 single 1.500 0.020
SE0 C7 N10 single 1.450 0.020
SE0 H7 C7 single 1.099 0.020
SE0 O9 C8 deloc 1.220 0.020
SE0 N10 C11 single 1.330 0.020
SE0 HN10 N10 single 1.010 0.020
SE0 C13 C11 single 1.510 0.020
SE0 C11 O12 double 1.220 0.020
SE0 C14 C13 single 1.524 0.020
SE0 H13 C13 single 1.092 0.020
SE0 H13A C13 single 1.092 0.020
SE0 S19 C14 single 1.765 0.020
SE0 C14 C15 single 1.524 0.020
SE0 H14 C14 single 1.099 0.020
SE0 C15 C16 single 1.524 0.020
SE0 H15 C15 single 1.092 0.020
SE0 H15A C15 single 1.092 0.020
SE0 C16 C17 single 1.524 0.020
SE0 H16 C16 single 1.092 0.020
SE0 H16A C16 single 1.092 0.020
SE0 C17 S19 single 1.762 0.020
SE0 H17 C17 single 1.092 0.020
SE0 H17A C17 single 1.092 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
SE0 O12 C11 C13 120.500 3.000
SE0 O12 C11 N10 123.000 3.000
SE0 C13 C11 N10 116.500 3.000
SE0 C11 C13 H13 109.470 3.000
SE0 C11 C13 H13A 109.470 3.000
SE0 C11 C13 C14 109.470 3.000
SE0 H13 C13 H13A 107.900 3.000
SE0 H13 C13 C14 109.470 3.000
SE0 H13A C13 C14 109.470 3.000
SE0 C13 C14 H14 108.340 3.000
SE0 C13 C14 S19 109.500 3.000
SE0 C13 C14 C15 109.470 3.000
SE0 H14 C14 S19 109.500 3.000
SE0 H14 C14 C15 108.340 3.000
SE0 S19 C14 C15 109.500 3.000
SE0 C14 S19 C17 97.464 3.000
SE0 S19 C17 H17 109.500 3.000
SE0 S19 C17 H17A 109.500 3.000
SE0 S19 C17 C16 109.500 3.000
SE0 H17 C17 H17A 107.900 3.000
SE0 H17 C17 C16 109.470 3.000
SE0 H17A C17 C16 109.470 3.000
SE0 C17 C16 H16 109.470 3.000
SE0 C17 C16 H16A 109.470 3.000
SE0 C17 C16 C15 111.000 3.000
SE0 H16 C16 H16A 107.900 3.000
SE0 H16 C16 C15 109.470 3.000
SE0 H16A C16 C15 109.470 3.000
SE0 C16 C15 H15A 109.470 3.000
SE0 C16 C15 H15 109.470 3.000
SE0 C16 C15 C14 111.000 3.000
SE0 H15A C15 H15 107.900 3.000
SE0 H15A C15 C14 109.470 3.000
SE0 H15 C15 C14 109.470 3.000
SE0 C11 N10 HN10 120.000 3.000
SE0 C11 N10 C7 121.500 3.000
SE0 HN10 N10 C7 118.500 3.000
SE0 N10 C7 H7 108.550 3.000
SE0 N10 C7 C6 110.000 3.000
SE0 N10 C7 C8 111.600 3.000
SE0 H7 C7 C6 108.340 3.000
SE0 H7 C7 C8 108.810 3.000
SE0 C6 C7 C8 109.470 3.000
SE0 C7 C6 H6 108.340 3.000
SE0 C7 C6 N5 105.000 3.000
SE0 C7 C6 S1 109.500 3.000
SE0 H6 C6 N5 109.470 3.000
SE0 H6 C6 S1 109.500 3.000
SE0 N5 C6 S1 109.500 3.000
SE0 C6 N5 C4 121.000 3.000
SE0 N5 C4 "C4'" 116.500 3.000
SE0 N5 C4 C3 116.500 3.000
SE0 "C4'" C4 C3 120.000 3.000
SE0 C4 "C4'" O4B 120.000 3.000
SE0 C4 "C4'" O4A 120.000 3.000
SE0 O4B "C4'" O4A 123.000 3.000
SE0 C4 C3 "C3'" 120.000 3.000
SE0 C4 C3 C2 120.000 3.000
SE0 "C3'" C3 C2 120.000 3.000
SE0 C3 "C3'" "H3'A" 120.000 3.000
SE0 C3 "C3'" "H3'" 120.000 3.000
SE0 "H3'A" "C3'" "H3'" 120.000 3.000
SE0 C3 C2 H2A 109.470 3.000
SE0 C3 C2 H2 109.470 3.000
SE0 C3 C2 S1 109.500 3.000
SE0 H2A C2 H2 107.900 3.000
SE0 H2A C2 S1 109.500 3.000
SE0 H2 C2 S1 109.500 3.000
SE0 C6 S1 C2 101.391 3.000
SE0 C7 C8 O9 120.500 3.000
SE0 C7 C8 OG 120.000 3.000
SE0 O9 C8 OG 119.000 3.000
SE0 C8 OG CB 120.000 3.000
SE0 OG CB HB 109.470 3.000
SE0 OG CB HBA 109.470 3.000
SE0 OG CB CA 109.470 3.000
SE0 HB CB HBA 107.900 3.000
SE0 HB CB CA 109.470 3.000
SE0 HBA CB CA 109.470 3.000
SE0 CB CA HA 108.340 3.000
SE0 CB CA N 109.470 3.000
SE0 CB CA C 109.470 3.000
SE0 HA CA N 109.470 3.000
SE0 HA CA C 108.810 3.000
SE0 N CA C 109.470 3.000
SE0 CA N HNA 120.000 3.000
SE0 CA N HN 120.000 3.000
SE0 HNA N HN 120.000 3.000
SE0 CA C O 118.500 3.000
SE0 CA C OXT 118.500 3.000
SE0 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
SE0 var_1 O12 C11 C13 C14 0.009 20.000 3
SE0 var_2 C11 C13 C14 S19 -66.452 20.000 3
SE0 var_3 C13 C14 C15 C16 150.000 20.000 3
SE0 var_4 C13 C14 S19 C17 -150.000 20.000 1
SE0 var_5 C14 S19 C17 C16 0.000 20.000 1
SE0 var_6 S19 C17 C16 C15 30.000 20.000 3
SE0 var_7 C17 C16 C15 C14 -60.000 20.000 3
SE0 CONST_1 O12 C11 N10 C7 0.000 0.000 0
SE0 var_8 C11 N10 C7 C8 -154.990 20.000 3
SE0 var_9 N10 C7 C6 S1 -175.907 20.000 3
SE0 var_10 C7 C6 N5 C4 -150.000 20.000 3
SE0 CONST_2 C6 N5 C4 C3 0.000 0.000 0
SE0 var_11 N5 C4 "C4'" O4A 172.931 20.000 1
SE0 var_12 N5 C4 C3 C2 0.000 20.000 1
SE0 CONST_3 C4 C3 "C3'" "H3'" 171.857 0.000 0
SE0 var_13 C4 C3 C2 S1 30.000 20.000 3
SE0 var_14 C7 C6 S1 C2 180.000 20.000 1
SE0 var_15 C6 S1 C2 C3 -60.000 20.000 1
SE0 var_16 N10 C7 C8 OG -179.983 20.000 3
SE0 var_17 C7 C8 OG CB 179.981 20.000 1
SE0 var_18 C8 OG CB CA 179.974 20.000 1
SE0 var_19 OG CB CA C 175.006 20.000 3
SE0 var_20 CB CA N HN 176.036 20.000 1
SE0 var_21 CB CA C OXT -79.975 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
SE0 chir_01 CA N C CB positiv
SE0 chir_02 C6 S1 N5 C7 negativ
SE0 chir_03 C7 C6 C8 N10 negativ
SE0 chir_04 C14 C13 C15 S19 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
SE0 plan-1 N 0.020
SE0 plan-1 CA 0.020
SE0 plan-1 HN 0.020
SE0 plan-1 HNA 0.020
SE0 plan-2 C 0.020
SE0 plan-2 CA 0.020
SE0 plan-2 O 0.020
SE0 plan-2 OXT 0.020
SE0 plan-3 C3 0.020
SE0 plan-3 C2 0.020
SE0 plan-3 "C3'" 0.020
SE0 plan-3 C4 0.020
SE0 plan-3 "H3'" 0.020
SE0 plan-3 "H3'A" 0.020
SE0 plan-4 C4 0.020
SE0 plan-4 C3 0.020
SE0 plan-4 "C4'" 0.020
SE0 plan-4 N5 0.020
SE0 plan-5 "C4'" 0.020
SE0 plan-5 C4 0.020
SE0 plan-5 O4A 0.020
SE0 plan-5 O4B 0.020
SE0 plan-6 N5 0.020
SE0 plan-6 C4 0.020
SE0 plan-6 C6 0.020
SE0 plan-7 C8 0.020
SE0 plan-7 OG 0.020
SE0 plan-7 C7 0.020
SE0 plan-7 O9 0.020
SE0 plan-8 N10 0.020
SE0 plan-8 C7 0.020
SE0 plan-8 C11 0.020
SE0 plan-8 HN10 0.020
SE0 plan-9 C11 0.020
SE0 plan-9 N10 0.020
SE0 plan-9 O12 0.020
SE0 plan-9 C13 0.020
SE0 plan-9 HN10 0.020
# ------------------------------------------------------
|
