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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
SPP SPP '(1-(5-METHANSULPHONAMIDO-1H-INDOL-2-' non-polymer 60 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPP
#
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
SPP OS2 O OS 0.000 0.000 0.000 0.000
SPP S S ST 0.000 -0.118 1.412 0.088
SPP OS1 O OS 0.000 0.867 2.213 0.726
SPP CE C CH3 0.000 -0.655 2.137 -1.485
SPP HE3 H H 0.000 -1.514 1.629 -1.871
SPP HE2 H H 0.000 -0.911 3.169 -1.366
SPP HE1 H H 0.000 0.119 2.076 -2.222
SPP ND N NH1 0.000 -1.441 1.610 1.064
SPP HND H H 0.000 -1.366 2.153 1.912
SPP C17 C CR6 0.000 -2.662 1.024 0.714
SPP C18 C CR16 0.000 -2.764 0.275 -0.457
SPP H18 H H 0.000 -1.894 0.150 -1.091
SPP C19 C CR16 0.000 -3.957 -0.307 -0.816
SPP H19 H H 0.000 -4.024 -0.888 -1.728
SPP C20 C CR56 0.000 -5.079 -0.152 -0.008
SPP C21 C CR56 0.000 -4.985 0.603 1.176
SPP C16 C CR16 0.000 -3.763 1.191 1.530
SPP H16 H H 0.000 -3.683 1.773 2.440
SPP C15 C CR15 0.000 -6.266 0.589 1.779
SPP H15 H H 0.000 -6.541 1.080 2.704
SPP N13 N NR15 0.000 -6.376 -0.605 -0.105
SPP HN3 H H 0.000 -6.758 -1.191 -0.874
SPP C14 C CR5 0.000 -7.087 -0.151 0.989
SPP C C C 0.000 -8.508 -0.420 1.253
SPP O O O 0.000 -8.938 -0.359 2.390
SPP N10 N N 0.000 -9.334 -0.734 0.236
SPP C9 C CH2 0.000 -10.699 -1.223 0.489
SPP H92 H H 0.000 -10.954 -1.086 1.542
SPP H91 H H 0.000 -10.768 -2.282 0.234
SPP C11 C CH2 0.000 -8.902 -0.598 -1.164
SPP H111 H H 0.000 -8.764 -1.585 -1.610
SPP H112 H H 0.000 -7.961 -0.044 -1.212
SPP C12 C CH2 0.000 -9.984 0.165 -1.932
SPP H121 H H 0.000 -9.712 0.215 -2.988
SPP H122 H H 0.000 -10.067 1.177 -1.531
SPP N7 N NT 0.000 -11.270 -0.526 -1.789
SPP C8 C CH2 0.000 -11.670 -0.421 -0.381
SPP H82 H H 0.000 -12.681 -0.817 -0.261
SPP H81 H H 0.000 -11.653 0.628 -0.077
SPP C2 C CR6 0.000 -12.201 0.202 -2.525
SPP N1 N NRD6 0.000 -12.235 1.521 -2.418
SPP C6 C CR16 0.000 -13.101 2.249 -3.098
SPP H6 H H 0.000 -13.101 3.326 -2.980
SPP C5 C CR16 0.000 -14.006 1.659 -3.957
SPP H5 H H 0.000 -14.711 2.268 -4.510
SPP C4 C CR16 0.000 -14.004 0.279 -4.106
SPP H4 H H 0.000 -14.705 -0.207 -4.774
SPP C3 C CR6 0.000 -13.083 -0.462 -3.380
SPP N N NH1 0.000 -13.043 -1.857 -3.497
SPP HN H H 0.000 -12.437 -2.397 -2.896
SPP CA C CH1 0.000 -13.880 -2.532 -4.492
SPP HA H H 0.000 -14.034 -1.867 -5.353
SPP CC C CH3 0.000 -15.233 -2.881 -3.868
SPP HC3 H H 0.000 -15.715 -1.993 -3.547
SPP HC2 H H 0.000 -15.839 -3.370 -4.586
SPP HC1 H H 0.000 -15.086 -3.521 -3.037
SPP CB C CH3 0.000 -13.187 -3.816 -4.955
SPP HB3 H H 0.000 -12.249 -3.577 -5.387
SPP HB2 H H 0.000 -13.038 -4.457 -4.125
SPP HB1 H H 0.000 -13.791 -4.305 -5.674
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
SPP OS2 n/a S START
SPP S OS2 ND .
SPP OS1 S . .
SPP CE S HE1 .
SPP HE3 CE . .
SPP HE2 CE . .
SPP HE1 CE . .
SPP ND S C17 .
SPP HND ND . .
SPP C17 ND C18 .
SPP C18 C17 C19 .
SPP H18 C18 . .
SPP C19 C18 C20 .
SPP H19 C19 . .
SPP C20 C19 N13 .
SPP C21 C20 C15 .
SPP C16 C21 H16 .
SPP H16 C16 . .
SPP C15 C21 H15 .
SPP H15 C15 . .
SPP N13 C20 C14 .
SPP HN3 N13 . .
SPP C14 N13 C .
SPP C C14 N10 .
SPP O C . .
SPP N10 C C11 .
SPP C9 N10 H91 .
SPP H92 C9 . .
SPP H91 C9 . .
SPP C11 N10 C12 .
SPP H111 C11 . .
SPP H112 C11 . .
SPP C12 C11 N7 .
SPP H121 C12 . .
SPP H122 C12 . .
SPP N7 C12 C2 .
SPP C8 N7 H81 .
SPP H82 C8 . .
SPP H81 C8 . .
SPP C2 N7 N1 .
SPP N1 C2 C6 .
SPP C6 N1 C5 .
SPP H6 C6 . .
SPP C5 C6 C4 .
SPP H5 C5 . .
SPP C4 C5 C3 .
SPP H4 C4 . .
SPP C3 C4 N .
SPP N C3 CA .
SPP HN N . .
SPP CA N CB .
SPP HA CA . .
SPP CC CA HC1 .
SPP HC3 CC . .
SPP HC2 CC . .
SPP HC1 CC . .
SPP CB CA HB1 .
SPP HB3 CB . .
SPP HB2 CB . .
SPP HB1 CB . END
SPP C2 C3 . ADD
SPP C8 C9 . ADD
SPP C14 C15 . ADD
SPP C16 C17 . 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
SPP C2 C3 single 1.487 0.020
SPP N1 C2 double 1.350 0.020
SPP C2 N7 single 1.405 0.020
SPP C3 C4 double 1.390 0.020
SPP N C3 single 1.350 0.020
SPP C4 C5 single 1.390 0.020
SPP H4 C4 single 1.083 0.020
SPP C5 C6 double 1.390 0.020
SPP H5 C5 single 1.083 0.020
SPP C6 N1 single 1.337 0.020
SPP H6 C6 single 1.083 0.020
SPP C8 C9 single 1.524 0.020
SPP C8 N7 single 1.469 0.020
SPP H81 C8 single 1.092 0.020
SPP H82 C8 single 1.092 0.020
SPP C9 N10 single 1.455 0.020
SPP H91 C9 single 1.092 0.020
SPP H92 C9 single 1.092 0.020
SPP C12 C11 single 1.524 0.020
SPP C11 N10 single 1.455 0.020
SPP H111 C11 single 1.092 0.020
SPP H112 C11 single 1.092 0.020
SPP N7 C12 single 1.469 0.020
SPP H121 C12 single 1.092 0.020
SPP H122 C12 single 1.092 0.020
SPP C C14 single 1.490 0.020
SPP N10 C single 1.330 0.020
SPP O C double 1.220 0.020
SPP C14 C15 double 1.387 0.020
SPP C14 N13 single 1.340 0.020
SPP C15 C21 single 1.440 0.020
SPP H15 C15 single 1.083 0.020
SPP C16 C17 double 1.390 0.020
SPP C16 C21 single 1.390 0.020
SPP H16 C16 single 1.083 0.020
SPP C18 C17 single 1.390 0.020
SPP C17 ND single 1.350 0.020
SPP C19 C18 double 1.390 0.020
SPP H18 C18 single 1.083 0.020
SPP C20 C19 single 1.390 0.020
SPP H19 C19 single 1.083 0.020
SPP C21 C20 double 1.490 0.020
SPP N13 C20 single 1.340 0.020
SPP CB CA single 1.524 0.020
SPP CC CA single 1.524 0.020
SPP CA N single 1.450 0.020
SPP HA CA single 1.099 0.020
SPP HB1 CB single 1.059 0.020
SPP HB2 CB single 1.059 0.020
SPP HB3 CB single 1.059 0.020
SPP HC1 CC single 1.059 0.020
SPP HC2 CC single 1.059 0.020
SPP HC3 CC single 1.059 0.020
SPP CE S single 1.662 0.020
SPP HE1 CE single 1.059 0.020
SPP HE2 CE single 1.059 0.020
SPP HE3 CE single 1.059 0.020
SPP HN N single 1.010 0.020
SPP HN3 N13 single 1.040 0.020
SPP ND S single 1.600 0.020
SPP HND ND single 1.010 0.020
SPP OS1 S double 1.436 0.020
SPP S OS2 double 1.436 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
SPP OS2 S OS1 109.500 3.000
SPP OS2 S CE 109.500 3.000
SPP OS2 S ND 109.500 3.000
SPP OS1 S CE 109.500 3.000
SPP OS1 S ND 109.500 3.000
SPP CE S ND 109.500 3.000
SPP S CE HE3 109.500 3.000
SPP S CE HE2 109.500 3.000
SPP S CE HE1 109.500 3.000
SPP HE3 CE HE2 109.470 3.000
SPP HE3 CE HE1 109.470 3.000
SPP HE2 CE HE1 109.470 3.000
SPP S ND HND 120.000 3.000
SPP S ND C17 120.000 3.000
SPP HND ND C17 120.000 3.000
SPP ND C17 C18 120.000 3.000
SPP ND C17 C16 120.000 3.000
SPP C18 C17 C16 120.000 3.000
SPP C17 C18 H18 120.000 3.000
SPP C17 C18 C19 120.000 3.000
SPP H18 C18 C19 120.000 3.000
SPP C18 C19 H19 120.000 3.000
SPP C18 C19 C20 120.000 3.000
SPP H19 C19 C20 120.000 3.000
SPP C19 C20 C21 120.000 3.000
SPP C19 C20 N13 132.000 3.000
SPP C21 C20 N13 108.000 3.000
SPP C20 C21 C16 120.000 3.000
SPP C20 C21 C15 120.000 3.000
SPP C16 C21 C15 126.000 3.000
SPP C21 C16 H16 120.000 3.000
SPP C21 C16 C17 120.000 3.000
SPP H16 C16 C17 120.000 3.000
SPP C21 C15 H15 108.000 3.000
SPP C21 C15 C14 108.000 3.000
SPP H15 C15 C14 126.000 3.000
SPP C20 N13 HN3 126.000 3.000
SPP C20 N13 C14 108.000 3.000
SPP HN3 N13 C14 126.000 3.000
SPP N13 C14 C 126.000 3.000
SPP N13 C14 C15 108.000 3.000
SPP C C14 C15 126.000 3.000
SPP C14 C O 120.500 3.000
SPP C14 C N10 120.000 3.000
SPP O C N10 123.000 3.000
SPP C N10 C9 127.000 3.000
SPP C N10 C11 127.000 3.000
SPP C9 N10 C11 120.000 3.000
SPP N10 C9 H92 109.470 3.000
SPP N10 C9 H91 109.470 3.000
SPP N10 C9 C8 105.000 3.000
SPP H92 C9 H91 107.900 3.000
SPP H92 C9 C8 109.470 3.000
SPP H91 C9 C8 109.470 3.000
SPP N10 C11 H111 109.470 3.000
SPP N10 C11 H112 109.470 3.000
SPP N10 C11 C12 105.000 3.000
SPP H111 C11 H112 107.900 3.000
SPP H111 C11 C12 109.470 3.000
SPP H112 C11 C12 109.470 3.000
SPP C11 C12 H121 109.470 3.000
SPP C11 C12 H122 109.470 3.000
SPP C11 C12 N7 109.470 3.000
SPP H121 C12 H122 107.900 3.000
SPP H121 C12 N7 109.470 3.000
SPP H122 C12 N7 109.470 3.000
SPP C12 N7 C8 109.470 3.000
SPP C12 N7 C2 109.500 3.000
SPP C8 N7 C2 109.500 3.000
SPP N7 C8 H82 109.470 3.000
SPP N7 C8 H81 109.470 3.000
SPP N7 C8 C9 109.470 3.000
SPP H82 C8 H81 107.900 3.000
SPP H82 C8 C9 109.470 3.000
SPP H81 C8 C9 109.470 3.000
SPP N7 C2 N1 120.000 3.000
SPP N7 C2 C3 120.000 3.000
SPP N1 C2 C3 120.000 3.000
SPP C2 N1 C6 120.000 3.000
SPP N1 C6 H6 120.000 3.000
SPP N1 C6 C5 120.000 3.000
SPP H6 C6 C5 120.000 3.000
SPP C6 C5 H5 120.000 3.000
SPP C6 C5 C4 120.000 3.000
SPP H5 C5 C4 120.000 3.000
SPP C5 C4 H4 120.000 3.000
SPP C5 C4 C3 120.000 3.000
SPP H4 C4 C3 120.000 3.000
SPP C4 C3 N 120.000 3.000
SPP C4 C3 C2 120.000 3.000
SPP N C3 C2 120.000 3.000
SPP C3 N HN 120.000 3.000
SPP C3 N CA 120.000 3.000
SPP HN N CA 118.500 3.000
SPP N CA HA 108.550 3.000
SPP N CA CC 110.000 3.000
SPP N CA CB 110.000 3.000
SPP HA CA CC 108.340 3.000
SPP HA CA CB 108.340 3.000
SPP CC CA CB 111.000 3.000
SPP CA CC HC3 109.470 3.000
SPP CA CC HC2 109.470 3.000
SPP CA CC HC1 109.470 3.000
SPP HC3 CC HC2 109.470 3.000
SPP HC3 CC HC1 109.470 3.000
SPP HC2 CC HC1 109.470 3.000
SPP CA CB HB3 109.470 3.000
SPP CA CB HB2 109.470 3.000
SPP CA CB HB1 109.470 3.000
SPP HB3 CB HB2 109.470 3.000
SPP HB3 CB HB1 109.470 3.000
SPP HB2 CB HB1 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
SPP var_1 OS2 S CE HE1 -70.267 20.000 1
SPP var_2 OS2 S ND C17 -56.166 20.000 1
SPP var_3 S ND C17 C18 -0.043 20.000 1
SPP CONST_1 ND C17 C18 C19 180.000 0.000 0
SPP CONST_2 C17 C18 C19 C20 0.000 0.000 0
SPP CONST_3 C18 C19 C20 N13 180.000 0.000 0
SPP CONST_4 C19 C20 C21 C15 180.000 0.000 0
SPP CONST_5 C20 C21 C16 C17 0.000 0.000 0
SPP CONST_6 C21 C16 C17 ND 180.000 0.000 0
SPP CONST_7 C20 C21 C15 C14 0.000 0.000 0
SPP CONST_8 C19 C20 N13 C14 180.000 0.000 0
SPP CONST_9 C20 N13 C14 C 180.000 0.000 0
SPP CONST_10 N13 C14 C15 C21 0.000 0.000 0
SPP var_4 N13 C14 C N10 -23.247 20.000 1
SPP CONST_11 C14 C N10 C11 0.000 0.000 0
SPP var_5 C N10 C9 C8 120.000 20.000 1
SPP var_6 C N10 C11 C12 -120.000 20.000 1
SPP var_7 N10 C11 C12 N7 -60.000 20.000 3
SPP var_8 C11 C12 N7 C2 180.000 20.000 1
SPP var_9 C12 N7 C8 C9 -60.000 20.000 1
SPP var_10 N7 C8 C9 N10 60.000 20.000 3
SPP var_11 C12 N7 C2 N1 -45.573 20.000 1
SPP CONST_12 N7 C2 C3 C4 180.000 0.000 0
SPP CONST_13 N7 C2 N1 C6 180.000 0.000 0
SPP CONST_14 C2 N1 C6 C5 0.000 0.000 0
SPP CONST_15 N1 C6 C5 C4 0.000 0.000 0
SPP CONST_16 C6 C5 C4 C3 0.000 0.000 0
SPP CONST_17 C5 C4 C3 N 180.000 0.000 0
SPP var_12 C4 C3 N CA 6.347 20.000 1
SPP var_13 C3 N CA CB 149.989 20.000 3
SPP var_14 N CA CC HC1 -59.964 20.000 3
SPP var_15 N CA CB HB1 179.989 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
SPP chir_01 CA CB CC N negativ
SPP chir_02 N7 C2 C8 C12 positiv
SPP chir_03 S CE ND OS1 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
SPP plan-1 C2 0.020
SPP plan-1 C3 0.020
SPP plan-1 N1 0.020
SPP plan-1 N7 0.020
SPP plan-1 C4 0.020
SPP plan-1 C5 0.020
SPP plan-1 C6 0.020
SPP plan-1 N 0.020
SPP plan-1 H4 0.020
SPP plan-1 H5 0.020
SPP plan-1 H6 0.020
SPP plan-1 HN 0.020
SPP plan-2 C 0.020
SPP plan-2 C14 0.020
SPP plan-2 N10 0.020
SPP plan-2 O 0.020
SPP plan-3 C14 0.020
SPP plan-3 C 0.020
SPP plan-3 C15 0.020
SPP plan-3 N13 0.020
SPP plan-3 C21 0.020
SPP plan-3 H15 0.020
SPP plan-3 C16 0.020
SPP plan-3 C20 0.020
SPP plan-3 HN3 0.020
SPP plan-3 C17 0.020
SPP plan-3 C18 0.020
SPP plan-3 C19 0.020
SPP plan-3 H16 0.020
SPP plan-3 ND 0.020
SPP plan-3 H18 0.020
SPP plan-3 H19 0.020
SPP plan-3 HND 0.020
SPP plan-4 N 0.020
SPP plan-4 C3 0.020
SPP plan-4 CA 0.020
SPP plan-4 HN 0.020
SPP plan-5 N10 0.020
SPP plan-5 C9 0.020
SPP plan-5 C11 0.020
SPP plan-5 C 0.020
SPP plan-6 ND 0.020
SPP plan-6 C17 0.020
SPP plan-6 S 0.020
SPP plan-6 HND 0.020
# ------------------------------------------------------
|
