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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
CFY CFY '"[(2S)-2-{(2R)-2-[(1S)-1-amino-2-phe' non-polymer 56 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFY
#
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
CFY OXT O OC -0.500 0.000 0.000 0.000
CFY C C C 0.000 -1.145 0.496 -0.097
CFY O O OC -0.500 -1.311 1.571 -0.714
CFY CA4 C CH2 0.000 -2.324 -0.203 0.529
CFY HA41 H H 0.000 -2.164 -0.292 1.606
CFY HA42 H H 0.000 -2.428 -1.200 0.095
CFY N4 N NR5 0.000 -3.542 0.572 0.277
CFY C3 C CR5 0.000 -4.053 1.551 1.052
CFY O3 O O 0.000 -3.580 1.949 2.098
CFY CA3 C CR5 0.000 -5.290 2.057 0.415
CFY CB3 C CH2 0.000 -6.159 3.156 0.971
CFY HB31 H H 0.000 -5.573 4.072 1.061
CFY HB32 H H 0.000 -6.530 2.863 1.955
CFY CG2 C CR6 0.000 -7.324 3.392 0.045
CFY CD4 C CR16 0.000 -8.501 2.687 0.222
CFY HD4 H H 0.000 -8.584 1.967 1.026
CFY CE4 C CR16 0.000 -9.570 2.901 -0.626
CFY HE4 H H 0.000 -10.494 2.355 -0.481
CFY CZ2 C CR6 0.000 -9.459 3.816 -1.663
CFY OH O OH1 0.000 -10.508 4.025 -2.502
CFY HOH H H 0.000 -10.446 3.417 -3.251
CFY CE3 C CR16 0.000 -8.278 4.522 -1.839
CFY HE3 H H 0.000 -8.190 5.240 -2.645
CFY CD3 C CR16 0.000 -7.213 4.308 -0.985
CFY HD3 H H 0.000 -6.291 4.860 -1.121
CFY N3 N NRD5 0.000 -5.514 1.429 -0.673
CFY C2 C CH1 0.000 -4.448 0.440 -0.871
CFY H2 H H 0.000 -3.908 0.649 -1.805
CFY CA2 C C 0.000 -5.033 -0.948 -0.911
CFY N2 N N 0.000 -4.436 -1.922 -0.387
CFY CB2 C CH2 0.000 -6.364 -1.223 -1.587
CFY HB21 H H 0.000 -6.291 -1.278 -2.675
CFY HB22 H H 0.000 -7.142 -0.509 -1.311
CFY SG S S2 0.000 -6.786 -2.882 -0.914
CFY C1 C CT 0.000 -5.046 -3.261 -0.454
CFY O1 O OH1 0.000 -4.413 -4.057 -1.458
CFY HO1 H H 0.000 -4.464 -3.601 -2.309
CFY CA1 C CH1 0.000 -4.982 -3.955 0.908
CFY HA1 H H 0.000 -3.933 -4.059 1.217
CFY N N NH2 0.000 -5.709 -3.153 1.901
CFY HN2 H H 0.000 -6.539 -3.523 2.349
CFY HN1 H H 0.000 -5.385 -2.224 2.144
CFY CB1 C CH2 0.000 -5.623 -5.340 0.804
CFY HB11 H H 0.000 -5.140 -5.905 0.003
CFY HB12 H H 0.000 -6.687 -5.233 0.582
CFY CG1 C CR6 0.000 -5.452 -6.072 2.111
CFY CD2 C CR16 0.000 -6.411 -5.957 3.098
CFY HD2 H H 0.000 -7.289 -5.344 2.932
CFY CE2 C CR16 0.000 -6.251 -6.623 4.299
CFY HE2 H H 0.000 -7.002 -6.532 5.074
CFY CZ1 C CR16 0.000 -5.132 -7.406 4.511
CFY HZ1 H H 0.000 -5.007 -7.929 5.451
CFY CE1 C CR16 0.000 -4.172 -7.522 3.522
CFY HE1 H H 0.000 -3.295 -8.135 3.688
CFY CD1 C CR16 0.000 -4.332 -6.855 2.322
CFY HD1 H H 0.000 -3.580 -6.945 1.548
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
CFY OXT n/a C START
CFY C OXT CA4 .
CFY O C . .
CFY CA4 C N4 .
CFY HA41 CA4 . .
CFY HA42 CA4 . .
CFY N4 CA4 C2 .
CFY C3 N4 CA3 .
CFY O3 C3 . .
CFY CA3 C3 N3 .
CFY CB3 CA3 CG2 .
CFY HB31 CB3 . .
CFY HB32 CB3 . .
CFY CG2 CB3 CD4 .
CFY CD4 CG2 CE4 .
CFY HD4 CD4 . .
CFY CE4 CD4 CZ2 .
CFY HE4 CE4 . .
CFY CZ2 CE4 CE3 .
CFY OH CZ2 HOH .
CFY HOH OH . .
CFY CE3 CZ2 CD3 .
CFY HE3 CE3 . .
CFY CD3 CE3 HD3 .
CFY HD3 CD3 . .
CFY N3 CA3 . .
CFY C2 N4 CA2 .
CFY H2 C2 . .
CFY CA2 C2 CB2 .
CFY N2 CA2 . .
CFY CB2 CA2 SG .
CFY HB21 CB2 . .
CFY HB22 CB2 . .
CFY SG CB2 C1 .
CFY C1 SG CA1 .
CFY O1 C1 HO1 .
CFY HO1 O1 . .
CFY CA1 C1 CB1 .
CFY HA1 CA1 . .
CFY N CA1 HN1 .
CFY HN2 N . .
CFY HN1 N . .
CFY CB1 CA1 CG1 .
CFY HB11 CB1 . .
CFY HB12 CB1 . .
CFY CG1 CB1 CD2 .
CFY CD2 CG1 CE2 .
CFY HD2 CD2 . .
CFY CE2 CD2 CZ1 .
CFY HE2 CE2 . .
CFY CZ1 CE2 CE1 .
CFY HZ1 CZ1 . .
CFY CE1 CZ1 CD1 .
CFY HE1 CE1 . .
CFY CD1 CE1 HD1 .
CFY HD1 CD1 . END
CFY C1 N2 . ADD
CFY CG1 CD1 . ADD
CFY C2 N3 . ADD
CFY CG2 CD3 . 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
CFY CE1 CZ1 double 1.390 0.020
CFY CD1 CE1 single 1.390 0.020
CFY CZ1 CE2 single 1.390 0.020
CFY CG1 CD1 double 1.390 0.020
CFY CE2 CD2 double 1.390 0.020
CFY CD2 CG1 single 1.390 0.020
CFY CG1 CB1 single 1.511 0.020
CFY CB1 CA1 single 1.524 0.020
CFY OH CZ2 single 1.362 0.020
CFY N CA1 single 1.450 0.020
CFY CE3 CZ2 double 1.390 0.020
CFY CD3 CE3 single 1.390 0.020
CFY CZ2 CE4 single 1.390 0.020
CFY SG CB2 single 1.762 0.020
CFY C1 SG single 1.762 0.020
CFY CA1 C1 single 1.524 0.020
CFY CB2 CA2 single 1.510 0.020
CFY CG2 CD3 double 1.390 0.020
CFY CE4 CD4 double 1.390 0.020
CFY C1 N2 single 1.455 0.020
CFY O1 C1 single 1.432 0.020
CFY CD4 CG2 single 1.390 0.020
CFY CG2 CB3 single 1.511 0.020
CFY N2 CA2 double 1.260 0.020
CFY CA2 C2 single 1.500 0.020
CFY C2 N3 single 1.467 0.020
CFY N3 CA3 double 1.350 0.020
CFY C2 N4 single 1.485 0.020
CFY CB3 CA3 single 1.510 0.020
CFY CA3 C3 single 1.490 0.020
CFY C3 N4 single 1.337 0.020
CFY N4 CA4 single 1.462 0.020
CFY O3 C3 double 1.285 0.020
CFY CA4 C single 1.510 0.020
CFY O C deloc 1.250 0.020
CFY C OXT deloc 1.250 0.020
CFY HN1 N single 1.010 0.020
CFY HN2 N single 1.010 0.020
CFY HA1 CA1 single 1.099 0.020
CFY HO1 O1 single 0.967 0.020
CFY HB11 CB1 single 1.092 0.020
CFY HB12 CB1 single 1.092 0.020
CFY HD1 CD1 single 1.083 0.020
CFY HE1 CE1 single 1.083 0.020
CFY HZ1 CZ1 single 1.083 0.020
CFY HE2 CE2 single 1.083 0.020
CFY HD2 CD2 single 1.083 0.020
CFY H2 C2 single 1.099 0.020
CFY HB21 CB2 single 1.092 0.020
CFY HB22 CB2 single 1.092 0.020
CFY HB31 CB3 single 1.092 0.020
CFY HB32 CB3 single 1.092 0.020
CFY HD3 CD3 single 1.083 0.020
CFY HD4 CD4 single 1.083 0.020
CFY HE3 CE3 single 1.083 0.020
CFY HE4 CE4 single 1.083 0.020
CFY HOH OH single 0.967 0.020
CFY HA41 CA4 single 1.092 0.020
CFY HA42 CA4 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
CFY OXT C O 123.000 3.000
CFY OXT C CA4 118.500 3.000
CFY O C CA4 118.500 3.000
CFY C CA4 HA41 109.470 3.000
CFY C CA4 HA42 109.470 3.000
CFY C CA4 N4 109.500 3.000
CFY HA41 CA4 HA42 107.900 3.000
CFY HA41 CA4 N4 109.500 3.000
CFY HA42 CA4 N4 109.500 3.000
CFY CA4 N4 C3 126.000 3.000
CFY CA4 N4 C2 108.000 3.000
CFY C3 N4 C2 126.000 3.000
CFY N4 C3 O3 108.000 3.000
CFY N4 C3 CA3 108.000 3.000
CFY O3 C3 CA3 108.000 3.000
CFY C3 CA3 CB3 126.000 3.000
CFY C3 CA3 N3 108.000 3.000
CFY CB3 CA3 N3 126.000 3.000
CFY CA3 CB3 HB31 109.470 3.000
CFY CA3 CB3 HB32 109.470 3.000
CFY CA3 CB3 CG2 109.500 3.000
CFY HB31 CB3 HB32 107.900 3.000
CFY HB31 CB3 CG2 109.470 3.000
CFY HB32 CB3 CG2 109.470 3.000
CFY CB3 CG2 CD4 120.000 3.000
CFY CB3 CG2 CD3 120.000 3.000
CFY CD4 CG2 CD3 120.000 3.000
CFY CG2 CD4 HD4 120.000 3.000
CFY CG2 CD4 CE4 120.000 3.000
CFY HD4 CD4 CE4 120.000 3.000
CFY CD4 CE4 HE4 120.000 3.000
CFY CD4 CE4 CZ2 120.000 3.000
CFY HE4 CE4 CZ2 120.000 3.000
CFY CE4 CZ2 OH 120.000 3.000
CFY CE4 CZ2 CE3 120.000 3.000
CFY OH CZ2 CE3 120.000 3.000
CFY CZ2 OH HOH 109.470 3.000
CFY CZ2 CE3 HE3 120.000 3.000
CFY CZ2 CE3 CD3 120.000 3.000
CFY HE3 CE3 CD3 120.000 3.000
CFY CE3 CD3 HD3 120.000 3.000
CFY CE3 CD3 CG2 120.000 3.000
CFY HD3 CD3 CG2 120.000 3.000
CFY CA3 N3 C2 108.000 3.000
CFY N4 C2 H2 109.470 3.000
CFY N4 C2 CA2 109.500 3.000
CFY N4 C2 N3 109.500 3.000
CFY H2 C2 CA2 108.810 3.000
CFY H2 C2 N3 109.500 3.000
CFY CA2 C2 N3 109.500 3.000
CFY C2 CA2 N2 116.500 3.000
CFY C2 CA2 CB2 120.000 3.000
CFY N2 CA2 CB2 116.500 3.000
CFY CA2 N2 C1 121.000 3.000
CFY CA2 CB2 HB21 109.470 3.000
CFY CA2 CB2 HB22 109.470 3.000
CFY CA2 CB2 SG 109.500 3.000
CFY HB21 CB2 HB22 107.900 3.000
CFY HB21 CB2 SG 109.500 3.000
CFY HB22 CB2 SG 109.500 3.000
CFY CB2 SG C1 93.452 3.000
CFY SG C1 O1 109.500 3.000
CFY SG C1 CA1 109.500 3.000
CFY SG C1 N2 109.500 3.000
CFY O1 C1 CA1 109.470 3.000
CFY O1 C1 N2 109.500 3.000
CFY CA1 C1 N2 111.600 3.000
CFY C1 O1 HO1 109.470 3.000
CFY C1 CA1 HA1 108.340 3.000
CFY C1 CA1 N 109.500 3.000
CFY C1 CA1 CB1 111.000 3.000
CFY HA1 CA1 N 109.470 3.000
CFY HA1 CA1 CB1 108.340 3.000
CFY N CA1 CB1 109.470 3.000
CFY CA1 N HN2 120.000 3.000
CFY CA1 N HN1 120.000 3.000
CFY HN2 N HN1 120.000 3.000
CFY CA1 CB1 HB11 109.470 3.000
CFY CA1 CB1 HB12 109.470 3.000
CFY CA1 CB1 CG1 109.470 3.000
CFY HB11 CB1 HB12 107.900 3.000
CFY HB11 CB1 CG1 109.470 3.000
CFY HB12 CB1 CG1 109.470 3.000
CFY CB1 CG1 CD2 120.000 3.000
CFY CB1 CG1 CD1 120.000 3.000
CFY CD2 CG1 CD1 120.000 3.000
CFY CG1 CD2 HD2 120.000 3.000
CFY CG1 CD2 CE2 120.000 3.000
CFY HD2 CD2 CE2 120.000 3.000
CFY CD2 CE2 HE2 120.000 3.000
CFY CD2 CE2 CZ1 120.000 3.000
CFY HE2 CE2 CZ1 120.000 3.000
CFY CE2 CZ1 HZ1 120.000 3.000
CFY CE2 CZ1 CE1 120.000 3.000
CFY HZ1 CZ1 CE1 120.000 3.000
CFY CZ1 CE1 HE1 120.000 3.000
CFY CZ1 CE1 CD1 120.000 3.000
CFY HE1 CE1 CD1 120.000 3.000
CFY CE1 CD1 HD1 120.000 3.000
CFY CE1 CD1 CG1 120.000 3.000
CFY HD1 CD1 CG1 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
CFY var_1 OXT C CA4 N4 179.999 20.000 3
CFY var_2 C CA4 N4 C2 89.964 20.000 1
CFY CONST_1 CA4 N4 C3 CA3 180.000 0.000 0
CFY CONST_2 N4 C3 CA3 N3 0.000 0.000 0
CFY var_3 C3 CA3 CB3 CG2 179.966 20.000 2
CFY var_4 CA3 CB3 CG2 CD4 90.019 20.000 2
CFY CONST_3 CB3 CG2 CD3 CE3 180.000 0.000 0
CFY CONST_4 CB3 CG2 CD4 CE4 180.000 0.000 0
CFY CONST_5 CG2 CD4 CE4 CZ2 0.000 0.000 0
CFY CONST_6 CD4 CE4 CZ2 CE3 0.000 0.000 0
CFY var_5 CE4 CZ2 OH HOH -90.259 20.000 1
CFY CONST_7 CE4 CZ2 CE3 CD3 0.000 0.000 0
CFY CONST_8 CZ2 CE3 CD3 CG2 0.000 0.000 0
CFY CONST_9 C3 CA3 N3 C2 0.000 0.000 0
CFY var_6 CA4 N4 C2 CA2 60.000 20.000 1
CFY CONST_10 N4 C2 N3 CA3 0.000 0.000 0
CFY var_7 N4 C2 CA2 CB2 154.964 20.000 3
CFY CONST_11 C2 CA2 N2 C1 180.000 0.000 0
CFY var_8 C2 CA2 CB2 SG -150.000 20.000 3
CFY var_9 CA2 CB2 SG C1 -30.000 20.000 1
CFY var_10 CB2 SG C1 CA1 150.000 20.000 1
CFY var_11 SG C1 N2 CA2 -30.000 20.000 1
CFY var_12 SG C1 O1 HO1 56.514 20.000 1
CFY var_13 SG C1 CA1 CB1 66.938 20.000 1
CFY var_14 C1 CA1 N HN1 -63.971 20.000 1
CFY var_15 C1 CA1 CB1 CG1 175.023 20.000 3
CFY var_16 CA1 CB1 CG1 CD2 90.002 20.000 2
CFY CONST_12 CB1 CG1 CD1 CE1 180.000 0.000 0
CFY CONST_13 CB1 CG1 CD2 CE2 180.000 0.000 0
CFY CONST_14 CG1 CD2 CE2 CZ1 0.000 0.000 0
CFY CONST_15 CD2 CE2 CZ1 CE1 0.000 0.000 0
CFY CONST_16 CE2 CZ1 CE1 CD1 0.000 0.000 0
CFY CONST_17 CZ1 CE1 CD1 CG1 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
CFY chir_01 CA1 N C1 CB1 positiv
CFY chir_02 C1 CA1 O1 N2 positiv
CFY chir_03 C2 CA2 N3 N4 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
CFY plan-1 N 0.020
CFY plan-1 CA1 0.020
CFY plan-1 HN1 0.020
CFY plan-1 HN2 0.020
CFY plan-2 CG1 0.020
CFY plan-2 CB1 0.020
CFY plan-2 CD1 0.020
CFY plan-2 CD2 0.020
CFY plan-2 CE1 0.020
CFY plan-2 CZ1 0.020
CFY plan-2 CE2 0.020
CFY plan-2 HD1 0.020
CFY plan-2 HE1 0.020
CFY plan-2 HZ1 0.020
CFY plan-2 HE2 0.020
CFY plan-2 HD2 0.020
CFY plan-3 N2 0.020
CFY plan-3 C1 0.020
CFY plan-3 CA2 0.020
CFY plan-4 CA2 0.020
CFY plan-4 N2 0.020
CFY plan-4 C2 0.020
CFY plan-4 CB2 0.020
CFY plan-5 N3 0.020
CFY plan-5 C2 0.020
CFY plan-5 CA3 0.020
CFY plan-5 C3 0.020
CFY plan-5 N4 0.020
CFY plan-5 CB3 0.020
CFY plan-5 O3 0.020
CFY plan-5 CA4 0.020
CFY plan-6 CG2 0.020
CFY plan-6 CB3 0.020
CFY plan-6 CD3 0.020
CFY plan-6 CD4 0.020
CFY plan-6 CE3 0.020
CFY plan-6 CE4 0.020
CFY plan-6 CZ2 0.020
CFY plan-6 HD3 0.020
CFY plan-6 HD4 0.020
CFY plan-6 HE3 0.020
CFY plan-6 HE4 0.020
CFY plan-6 OH 0.020
CFY plan-7 C 0.020
CFY plan-7 CA4 0.020
CFY plan-7 O 0.020
CFY plan-7 OXT 0.020
# ------------------------------------------------------
|
