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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
SSM SSM '(2S)-2-(acetylamino)-N-methyl-4-[(S)' non-polymer 30 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SSM
#
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
SSM O3 O O 0.000 0.000 0.000 0.000
SSM C3 C C 0.000 -0.816 -0.706 0.552
SSM N2 N NH1 0.000 -0.560 -2.017 0.735
SSM HN2 H H 0.000 -1.240 -2.605 1.194
SSM C1 C CH3 0.000 0.706 -2.587 0.266
SSM H1B H H 0.000 0.736 -3.623 0.493
SSM H1A H H 0.000 0.790 -2.456 -0.783
SSM H1 H H 0.000 1.516 -2.100 0.746
SSM CA C CH1 0.000 -2.118 -0.119 1.034
SSM HA H H 0.000 -2.375 -0.552 2.010
SSM N N NH1 0.000 -1.980 1.333 1.165
SSM HN H H 0.000 -2.121 1.775 2.062
SSM C C C 0.000 -1.664 2.081 0.087
SSM O O O 0.000 -1.495 1.550 -0.989
SSM C2 C CH3 0.000 -1.522 3.574 0.223
SSM H2B H H 0.000 -2.436 3.988 0.562
SSM H2A H H 0.000 -0.756 3.795 0.920
SSM H2 H H 0.000 -1.273 3.993 -0.718
SSM CB C CH2 0.000 -3.225 -0.438 0.026
SSM HB H H 0.000 -3.267 -1.516 -0.138
SSM HBA H H 0.000 -3.011 0.065 -0.919
SSM CG C CH2 0.000 -4.568 0.050 0.574
SSM HG H H 0.000 -4.523 1.129 0.739
SSM HGA H H 0.000 -4.779 -0.453 1.520
SSM SD S S3 0.000 -5.880 -0.328 -0.621
SSM OD1 O O 0.000 -5.993 -1.736 -0.772
SSM CE C CH3 0.000 -7.369 0.314 0.192
SSM HEB H H 0.000 -8.229 0.153 -0.417
SSM HEA H H 0.000 -7.526 -0.174 1.128
SSM HE H H 0.000 -7.277 1.361 0.372
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
SSM O3 n/a C3 START
SSM C3 O3 CA .
SSM N2 C3 C1 .
SSM HN2 N2 . .
SSM C1 N2 H1 .
SSM H1B C1 . .
SSM H1A C1 . .
SSM H1 C1 . .
SSM CA C3 CB .
SSM HA CA . .
SSM N CA C .
SSM HN N . .
SSM C N C2 .
SSM O C . .
SSM C2 C H2 .
SSM H2B C2 . .
SSM H2A C2 . .
SSM H2 C2 . .
SSM CB CA CG .
SSM HB CB . .
SSM HBA CB . .
SSM CG CB SD .
SSM HG CG . .
SSM HGA CG . .
SSM SD CG CE .
SSM OD1 SD . .
SSM CE SD HE .
SSM HEB CE . .
SSM HEA CE . .
SSM HE CE . END
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
SSM C2 C single 1.500 0.020
SSM O C double 1.220 0.020
SSM C N single 1.330 0.020
SSM N CA single 1.450 0.020
SSM CB CA single 1.524 0.020
SSM CA C3 single 1.500 0.020
SSM CG CB single 1.524 0.020
SSM SD CG single 1.707 0.020
SSM OD1 SD double 1.480 0.020
SSM CE SD single 1.707 0.020
SSM C3 O3 double 1.220 0.020
SSM N2 C3 single 1.330 0.020
SSM C1 N2 single 1.450 0.020
SSM H2 C2 single 1.059 0.020
SSM H2A C2 single 1.059 0.020
SSM H2B C2 single 1.059 0.020
SSM HN N single 1.010 0.020
SSM HA CA single 1.099 0.020
SSM HB CB single 1.092 0.020
SSM HBA CB single 1.092 0.020
SSM HG CG single 1.092 0.020
SSM HGA CG single 1.092 0.020
SSM HE CE single 1.059 0.020
SSM HEA CE single 1.059 0.020
SSM HEB CE single 1.059 0.020
SSM HN2 N2 single 1.010 0.020
SSM H1 C1 single 1.059 0.020
SSM H1A C1 single 1.059 0.020
SSM H1B C1 single 1.059 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
SSM O3 C3 N2 123.000 3.000
SSM O3 C3 CA 120.500 3.000
SSM N2 C3 CA 116.500 3.000
SSM C3 N2 HN2 120.000 3.000
SSM C3 N2 C1 121.500 3.000
SSM HN2 N2 C1 118.500 3.000
SSM N2 C1 H1B 109.470 3.000
SSM N2 C1 H1A 109.470 3.000
SSM N2 C1 H1 109.470 3.000
SSM H1B C1 H1A 109.470 3.000
SSM H1B C1 H1 109.470 3.000
SSM H1A C1 H1 109.470 3.000
SSM C3 CA HA 108.810 3.000
SSM C3 CA N 111.600 3.000
SSM C3 CA CB 109.470 3.000
SSM HA CA N 108.550 3.000
SSM HA CA CB 108.340 3.000
SSM N CA CB 110.000 3.000
SSM CA N HN 118.500 3.000
SSM CA N C 121.500 3.000
SSM HN N C 120.000 3.000
SSM N C O 123.000 3.000
SSM N C C2 116.500 3.000
SSM O C C2 123.000 3.000
SSM C C2 H2B 109.470 3.000
SSM C C2 H2A 109.470 3.000
SSM C C2 H2 109.470 3.000
SSM H2B C2 H2A 109.470 3.000
SSM H2B C2 H2 109.470 3.000
SSM H2A C2 H2 109.470 3.000
SSM CA CB HB 109.470 3.000
SSM CA CB HBA 109.470 3.000
SSM CA CB CG 111.000 3.000
SSM HB CB HBA 107.900 3.000
SSM HB CB CG 109.470 3.000
SSM HBA CB CG 109.470 3.000
SSM CB CG HG 109.470 3.000
SSM CB CG HGA 109.470 3.000
SSM CB CG SD 109.500 3.000
SSM HG CG HGA 107.900 3.000
SSM HG CG SD 109.500 3.000
SSM HGA CG SD 109.500 3.000
SSM CG SD OD1 109.512 3.000
SSM CG SD CE 102.989 3.000
SSM OD1 SD CE 109.457 3.000
SSM SD CE HEB 109.500 3.000
SSM SD CE HEA 109.500 3.000
SSM SD CE HE 109.500 3.000
SSM HEB CE HEA 109.470 3.000
SSM HEB CE HE 109.470 3.000
SSM HEA CE HE 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
SSM CONST_1 O3 C3 N2 C1 0.000 0.000 0
SSM var_1 C3 N2 C1 H1 59.986 20.000 1
SSM var_2 O3 C3 CA CB 99.997 20.000 3
SSM var_3 C3 CA N C 59.994 20.000 3
SSM CONST_2 CA N C C2 180.000 0.000 0
SSM var_4 N C C2 H2 179.978 20.000 1
SSM var_5 C3 CA CB CG 175.044 20.000 3
SSM var_6 CA CB CG SD -179.995 20.000 3
SSM var_7 CB CG SD CE 179.980 20.000 1
SSM var_8 CG SD CE HE 59.945 20.000 1
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
SSM chir_01 CA N CB C3 negativ
SSM chir_02 SD CG OD1 CE 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
SSM plan-1 C 0.020
SSM plan-1 C2 0.020
SSM plan-1 O 0.020
SSM plan-1 N 0.020
SSM plan-1 HN 0.020
SSM plan-2 N 0.020
SSM plan-2 C 0.020
SSM plan-2 CA 0.020
SSM plan-2 HN 0.020
SSM plan-3 C3 0.020
SSM plan-3 CA 0.020
SSM plan-3 O3 0.020
SSM plan-3 N2 0.020
SSM plan-3 HN2 0.020
SSM plan-4 N2 0.020
SSM plan-4 C3 0.020
SSM plan-4 C1 0.020
SSM plan-4 HN2 0.020
# ------------------------------------------------------
|
