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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
MFC MFC '5-[1-(3-FLUORO-4-HYDROXY-PHENYL)-MET' non-polymer 39 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MFC
#
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
MFC OXT O OC -0.500 0.000 0.000 0.000
MFC C C C 0.000 -0.753 -0.437 -0.899
MFC O O OC -0.500 -0.863 -1.650 -1.182
MFC CA3 C CH2 0.000 -1.475 0.700 -1.556
MFC HA31 H H 0.000 -0.755 1.380 -2.017
MFC HA32 H H 0.000 -2.064 1.244 -0.814
MFC N3 N NR5 0.000 -2.357 0.161 -2.576
MFC C1 C CR5 0.000 -3.643 -0.236 -2.423
MFC CA1 C CH1 0.000 -4.325 -0.153 -1.097
MFC HA1 H H 0.000 -3.585 -0.290 -0.297
MFC CB1 C CH1 0.000 -5.427 -1.203 -0.955
MFC HB1 H H 0.000 -6.161 -1.050 -1.759
MFC OG1 O OH1 0.000 -6.089 -1.050 0.299
MFC HG1 H H 0.000 -5.433 -1.020 1.007
MFC CG1 C CH3 0.000 -4.886 -2.625 -1.058
MFC HG13 H H 0.000 -4.120 -2.764 -0.340
MFC HG12 H H 0.000 -5.668 -3.315 -0.877
MFC HG11 H H 0.000 -4.493 -2.784 -2.029
MFC N N NH2 0.000 -4.875 1.216 -1.026
MFC HN2 H H 0.000 -4.709 1.877 -1.778
MFC H H H 0.000 -5.424 1.509 -0.225
MFC C2 C CR5 0.000 -2.010 -0.032 -3.888
MFC O2 O O 0.000 -0.967 0.183 -4.476
MFC CA2 C CR5 0.000 -3.258 -0.591 -4.466
MFC N2 N NRD5 0.000 -4.224 -0.687 -3.494
MFC CB2 C C1 0.000 -3.378 -0.935 -5.748
MFC HB2 H H 0.000 -2.530 -0.773 -6.392
MFC CG2 C CR6 0.000 -4.558 -1.507 -6.333
MFC CD2 C CR16 0.000 -4.755 -2.898 -6.334
MFC HD2 H H 0.000 -4.010 -3.545 -5.890
MFC CE2 C CR6 0.000 -5.902 -3.453 -6.903
MFC F F F 0.000 -6.071 -4.783 -6.893
MFC CZ C CR6 0.000 -6.867 -2.626 -7.478
MFC OH O OH1 0.000 -7.986 -3.167 -8.032
MFC HOH H H 0.000 -8.769 -2.795 -7.604
MFC CE1 C CR16 0.000 -6.684 -1.243 -7.485
MFC HE1 H H 0.000 -7.432 -0.600 -7.933
MFC CD1 C CR16 0.000 -5.539 -0.687 -6.916
MFC HD1 H H 0.000 -5.403 0.387 -6.925
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
MFC OXT n/a C START
MFC C OXT CA3 .
MFC O C . .
MFC CA3 C N3 .
MFC HA31 CA3 . .
MFC HA32 CA3 . .
MFC N3 CA3 C2 .
MFC C1 N3 CA1 .
MFC CA1 C1 N .
MFC HA1 CA1 . .
MFC CB1 CA1 CG1 .
MFC HB1 CB1 . .
MFC OG1 CB1 HG1 .
MFC HG1 OG1 . .
MFC CG1 CB1 HG11 .
MFC HG13 CG1 . .
MFC HG12 CG1 . .
MFC HG11 CG1 . .
MFC N CA1 H .
MFC HN2 N . .
MFC H N . .
MFC C2 N3 CA2 .
MFC O2 C2 . .
MFC CA2 C2 CB2 .
MFC N2 CA2 . .
MFC CB2 CA2 CG2 .
MFC HB2 CB2 . .
MFC CG2 CB2 CD2 .
MFC CD2 CG2 CE2 .
MFC HD2 CD2 . .
MFC CE2 CD2 CZ .
MFC F CE2 . .
MFC CZ CE2 CE1 .
MFC OH CZ HOH .
MFC HOH OH . .
MFC CE1 CZ CD1 .
MFC HE1 CE1 . .
MFC CD1 CE1 HD1 .
MFC HD1 CD1 . END
MFC C1 N2 . ADD
MFC CG2 CD1 . 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
MFC N CA1 single 1.450 0.020
MFC H N single 1.010 0.020
MFC HN2 N single 1.010 0.020
MFC CB1 CA1 single 1.524 0.020
MFC CA1 C1 single 1.480 0.020
MFC HA1 CA1 single 1.099 0.020
MFC CG1 CB1 single 1.524 0.020
MFC OG1 CB1 single 1.432 0.020
MFC HB1 CB1 single 1.099 0.020
MFC HG11 CG1 single 1.059 0.020
MFC HG12 CG1 single 1.059 0.020
MFC HG13 CG1 single 1.059 0.020
MFC HG1 OG1 single 0.967 0.020
MFC C1 N2 double 1.350 0.020
MFC C1 N3 single 1.337 0.020
MFC N2 CA2 single 1.350 0.020
MFC C2 N3 single 1.337 0.020
MFC N3 CA3 single 1.462 0.020
MFC O2 C2 double 1.285 0.020
MFC CA2 C2 single 1.490 0.020
MFC CB2 CA2 double 1.483 0.020
MFC CA3 C single 1.510 0.020
MFC HA31 CA3 single 1.092 0.020
MFC HA32 CA3 single 1.092 0.020
MFC O C deloc 1.250 0.020
MFC C OXT deloc 1.250 0.020
MFC CG2 CB2 single 1.480 0.020
MFC HB2 CB2 single 1.077 0.020
MFC CG2 CD1 double 1.390 0.020
MFC CD2 CG2 single 1.390 0.020
MFC CD1 CE1 single 1.390 0.020
MFC HD1 CD1 single 1.083 0.020
MFC CE2 CD2 double 1.390 0.020
MFC HD2 CD2 single 1.083 0.020
MFC CE1 CZ double 1.390 0.020
MFC HE1 CE1 single 1.083 0.020
MFC F CE2 single 1.345 0.020
MFC CZ CE2 single 1.487 0.020
MFC OH CZ single 1.362 0.020
MFC HOH OH single 0.967 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
MFC OXT C O 123.000 3.000
MFC OXT C CA3 118.500 3.000
MFC O C CA3 118.500 3.000
MFC C CA3 HA31 109.470 3.000
MFC C CA3 HA32 109.470 3.000
MFC C CA3 N3 109.500 3.000
MFC HA31 CA3 HA32 107.900 3.000
MFC HA31 CA3 N3 109.500 3.000
MFC HA32 CA3 N3 109.500 3.000
MFC CA3 N3 C1 126.000 3.000
MFC CA3 N3 C2 126.000 3.000
MFC C1 N3 C2 108.000 3.000
MFC N3 C1 CA1 126.000 3.000
MFC N3 C1 N2 108.000 3.000
MFC CA1 C1 N2 126.000 3.000
MFC C1 CA1 HA1 109.470 3.000
MFC C1 CA1 CB1 109.470 3.000
MFC C1 CA1 N 109.470 3.000
MFC HA1 CA1 CB1 108.340 3.000
MFC HA1 CA1 N 109.470 3.000
MFC CB1 CA1 N 109.470 3.000
MFC CA1 CB1 HB1 108.340 3.000
MFC CA1 CB1 OG1 109.470 3.000
MFC CA1 CB1 CG1 111.000 3.000
MFC HB1 CB1 OG1 109.470 3.000
MFC HB1 CB1 CG1 108.340 3.000
MFC OG1 CB1 CG1 109.470 3.000
MFC CB1 OG1 HG1 109.470 3.000
MFC CB1 CG1 HG13 109.470 3.000
MFC CB1 CG1 HG12 109.470 3.000
MFC CB1 CG1 HG11 109.470 3.000
MFC HG13 CG1 HG12 109.470 3.000
MFC HG13 CG1 HG11 109.470 3.000
MFC HG12 CG1 HG11 109.470 3.000
MFC CA1 N HN2 120.000 3.000
MFC CA1 N H 120.000 3.000
MFC HN2 N H 120.000 3.000
MFC N3 C2 O2 108.000 3.000
MFC N3 C2 CA2 108.000 3.000
MFC O2 C2 CA2 108.000 3.000
MFC C2 CA2 N2 108.000 3.000
MFC C2 CA2 CB2 117.000 3.000
MFC N2 CA2 CB2 108.000 3.000
MFC CA2 N2 C1 108.000 3.000
MFC CA2 CB2 HB2 120.000 3.000
MFC CA2 CB2 CG2 120.000 3.000
MFC HB2 CB2 CG2 120.000 3.000
MFC CB2 CG2 CD2 120.000 3.000
MFC CB2 CG2 CD1 120.000 3.000
MFC CD2 CG2 CD1 120.000 3.000
MFC CG2 CD2 HD2 120.000 3.000
MFC CG2 CD2 CE2 120.000 3.000
MFC HD2 CD2 CE2 120.000 3.000
MFC CD2 CE2 F 120.000 3.000
MFC CD2 CE2 CZ 120.000 3.000
MFC F CE2 CZ 120.000 3.000
MFC CE2 CZ OH 120.000 3.000
MFC CE2 CZ CE1 120.000 3.000
MFC OH CZ CE1 120.000 3.000
MFC CZ OH HOH 109.470 3.000
MFC CZ CE1 HE1 120.000 3.000
MFC CZ CE1 CD1 120.000 3.000
MFC HE1 CE1 CD1 120.000 3.000
MFC CE1 CD1 HD1 120.000 3.000
MFC CE1 CD1 CG2 120.000 3.000
MFC HD1 CD1 CG2 120.000 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
MFC var_1 OXT C CA3 N3 -179.021 20.000 3
MFC var_2 C CA3 N3 C2 -90.622 20.000 1
MFC CONST_1 CA3 N3 C1 CA1 0.000 0.000 0
MFC CONST_2 N3 C1 N2 CA2 0.000 0.000 0
MFC var_3 N3 C1 CA1 N 86.543 20.000 1
MFC var_4 C1 CA1 CB1 CG1 61.061 20.000 3
MFC var_5 CA1 CB1 OG1 HG1 -51.047 20.000 1
MFC var_6 CA1 CB1 CG1 HG11 -64.508 20.000 3
MFC var_7 C1 CA1 N H 177.472 20.000 1
MFC CONST_3 CA3 N3 C2 CA2 180.000 0.000 0
MFC CONST_4 N3 C2 CA2 CB2 180.000 0.000 0
MFC CONST_5 C2 CA2 N2 C1 0.000 0.000 0
MFC CONST_6 C2 CA2 CB2 CG2 178.483 0.000 0
MFC var_8 CA2 CB2 CG2 CD2 -88.305 20.000 1
MFC CONST_7 CB2 CG2 CD1 CE1 180.000 0.000 0
MFC CONST_8 CB2 CG2 CD2 CE2 180.000 0.000 0
MFC CONST_9 CG2 CD2 CE2 CZ 0.000 0.000 0
MFC CONST_10 CD2 CE2 CZ CE1 0.000 0.000 0
MFC var_9 CE2 CZ OH HOH 122.524 20.000 1
MFC CONST_11 CE2 CZ CE1 CD1 0.000 0.000 0
MFC CONST_12 CZ CE1 CD1 CG2 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
MFC chir_01 CA1 N CB1 C1 negativ
MFC chir_02 CB1 CA1 CG1 OG1 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
MFC plan-1 N 0.020
MFC plan-1 CA1 0.020
MFC plan-1 H 0.020
MFC plan-1 HN2 0.020
MFC plan-2 C1 0.020
MFC plan-2 CA1 0.020
MFC plan-2 N2 0.020
MFC plan-2 N3 0.020
MFC plan-2 C2 0.020
MFC plan-2 CA2 0.020
MFC plan-2 CA3 0.020
MFC plan-2 O2 0.020
MFC plan-2 CB2 0.020
MFC plan-2 CG2 0.020
MFC plan-2 HB2 0.020
MFC plan-3 C 0.020
MFC plan-3 CA3 0.020
MFC plan-3 O 0.020
MFC plan-3 OXT 0.020
MFC plan-4 CG2 0.020
MFC plan-4 CB2 0.020
MFC plan-4 CD1 0.020
MFC plan-4 CD2 0.020
MFC plan-4 CE1 0.020
MFC plan-4 CE2 0.020
MFC plan-4 CZ 0.020
MFC plan-4 HD1 0.020
MFC plan-4 HD2 0.020
MFC plan-4 HE1 0.020
MFC plan-4 F 0.020
MFC plan-4 OH 0.020
MFC plan-4 HB2 0.020
# ------------------------------------------------------
|
