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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
CY0 CY0 'S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMIN' peptide 49 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CY0
#
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
CY0 N N NH2 0.000 0.000 0.000 0.000
CY0 HN1 H H 0.000 0.744 -0.370 0.572
CY0 HN2 H H 0.000 -0.254 -0.457 -0.862
CY0 CA C CH1 0.000 -0.703 1.188 0.416
CY0 HA H H 0.000 -0.428 1.982 -0.292
CY0 CB C CH2 0.000 -2.221 1.017 0.321
CY0 HBC1 H H 0.000 -2.447 0.699 -0.699
CY0 HBC2 H H 0.000 -2.669 1.997 0.502
CY0 SAU S S2 0.000 -2.895 -0.182 1.492
CY0 CAN C CH2 0.000 -4.651 -0.011 1.066
CY0 HAN1 H H 0.000 -4.783 -0.262 0.011
CY0 HAN2 H H 0.000 -4.955 1.025 1.233
CY0 CAO C CH2 0.000 -5.506 -0.937 1.922
CY0 HAO1 H H 0.000 -5.337 -0.682 2.970
CY0 HAO2 H H 0.000 -5.178 -1.963 1.742
CY0 CAW C C 0.000 -6.990 -0.813 1.599
CY0 OAC O O 0.000 -7.407 -0.044 0.740
CY0 NAS N NH1 0.000 -7.757 -1.675 2.401
CY0 HNAS H H 0.000 -7.242 -2.240 3.060
CY0 CAY C CR6 0.000 -9.141 -1.847 2.402
CY0 CAM C CR16 0.000 -9.735 -2.752 3.276
CY0 HAM H H 0.000 -9.121 -3.326 3.959
CY0 CAK C CR16 0.000 -9.938 -1.115 1.529
CY0 HAK H H 0.000 -9.483 -0.407 0.846
CY0 CAL C CR16 0.000 -11.325 -1.289 1.531
CY0 HAL H H 0.000 -11.931 -0.711 0.845
CY0 C4 C CR66 0.000 -11.945 -2.189 2.395
CY0 C5 C CR66 0.000 -11.129 -2.923 3.272
CY0 N3 N NRD6 0.000 -13.281 -2.343 2.383
CY0 C2 C CR16 0.000 -13.795 -3.235 3.253
CY0 H2 H H 0.000 -14.872 -3.356 3.240
CY0 N1 N NRD6 0.000 -13.120 -3.991 4.134
CY0 C6 C CR6 0.000 -11.786 -3.812 4.119
CY0 NAT N NH1 0.000 -11.029 -4.588 5.032
CY0 HNAT H H 0.000 -10.097 -4.804 4.709
CY0 CAX C CR6 0.000 -11.325 -5.115 6.300
CY0 CAI C CR16 0.000 -10.367 -5.861 6.993
CY0 HAI H H 0.000 -9.394 -6.034 6.550
CY0 CAJ C CR16 0.000 -12.578 -4.896 6.879
CY0 HAJ H H 0.000 -13.324 -4.317 6.348
CY0 CAG C CR16 0.000 -12.872 -5.418 8.138
CY0 HAG H H 0.000 -13.844 -5.246 8.583
CY0 CAE C CR16 0.000 -11.913 -6.164 8.825
CY0 HAE H H 0.000 -12.141 -6.571 9.802
CY0 CAF C CR16 0.000 -10.660 -6.385 8.252
CY0 HAF H H 0.000 -9.915 -6.963 8.785
CY0 C C C 0.000 -0.259 1.656 1.793
CY0 O O OC -0.500 0.536 1.021 2.521
CY0 OXT O OC -0.500 -0.779 2.740 2.138
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
CY0 N n/a CA START
CY0 HN1 N . .
CY0 HN2 N . .
CY0 CA N C .
CY0 HA CA . .
CY0 CB CA SAU .
CY0 HBC1 CB . .
CY0 HBC2 CB . .
CY0 SAU CB CAN .
CY0 CAN SAU CAO .
CY0 HAN1 CAN . .
CY0 HAN2 CAN . .
CY0 CAO CAN CAW .
CY0 HAO1 CAO . .
CY0 HAO2 CAO . .
CY0 CAW CAO NAS .
CY0 OAC CAW . .
CY0 NAS CAW CAY .
CY0 HNAS NAS . .
CY0 CAY NAS CAK .
CY0 CAM CAY HAM .
CY0 HAM CAM . .
CY0 CAK CAY CAL .
CY0 HAK CAK . .
CY0 CAL CAK C4 .
CY0 HAL CAL . .
CY0 C4 CAL N3 .
CY0 C5 C4 . .
CY0 N3 C4 C2 .
CY0 C2 N3 N1 .
CY0 H2 C2 . .
CY0 N1 C2 C6 .
CY0 C6 N1 NAT .
CY0 NAT C6 CAX .
CY0 HNAT NAT . .
CY0 CAX NAT CAJ .
CY0 CAI CAX HAI .
CY0 HAI CAI . .
CY0 CAJ CAX CAG .
CY0 HAJ CAJ . .
CY0 CAG CAJ CAE .
CY0 HAG CAG . .
CY0 CAE CAG CAF .
CY0 HAE CAE . .
CY0 CAF CAE HAF .
CY0 HAF CAF . .
CY0 C CA . END
CY0 O C . .
CY0 OXT C . .
CY0 CAI CAF . ADD
CY0 C6 C5 . ADD
CY0 C5 CAM . 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
CY0 CAI CAF double 1.390 0.020
CY0 CAI CAX single 1.390 0.020
CY0 HAI CAI single 1.083 0.020
CY0 CAF CAE single 1.390 0.020
CY0 HAF CAF single 1.083 0.020
CY0 CAE CAG double 1.390 0.020
CY0 HAE CAE single 1.083 0.020
CY0 CAG CAJ single 1.390 0.020
CY0 HAG CAG single 1.083 0.020
CY0 CAJ CAX double 1.390 0.020
CY0 HAJ CAJ single 1.083 0.020
CY0 CAX NAT single 1.350 0.020
CY0 NAT C6 single 1.350 0.020
CY0 C6 C5 single 1.490 0.020
CY0 C6 N1 double 1.350 0.020
CY0 C5 CAM single 1.390 0.020
CY0 C5 C4 double 1.490 0.020
CY0 CAM CAY double 1.390 0.020
CY0 HAM CAM single 1.083 0.020
CY0 N1 C2 single 1.337 0.020
CY0 C2 N3 double 1.337 0.020
CY0 H2 C2 single 1.083 0.020
CY0 N3 C4 single 1.350 0.020
CY0 C4 CAL single 1.390 0.020
CY0 CAL CAK double 1.390 0.020
CY0 HAL CAL single 1.083 0.020
CY0 CAK CAY single 1.390 0.020
CY0 HAK CAK single 1.083 0.020
CY0 CAY NAS single 1.350 0.020
CY0 NAS CAW single 1.330 0.020
CY0 OAC CAW double 1.220 0.020
CY0 CAW CAO single 1.510 0.020
CY0 CAO CAN single 1.524 0.020
CY0 HAO1 CAO single 1.092 0.020
CY0 HAO2 CAO single 1.092 0.020
CY0 CAN SAU single 1.762 0.020
CY0 HAN1 CAN single 1.092 0.020
CY0 HAN2 CAN single 1.092 0.020
CY0 SAU CB single 1.762 0.020
CY0 CB CA single 1.524 0.020
CY0 HBC1 CB single 1.092 0.020
CY0 HBC2 CB single 1.092 0.020
CY0 C CA single 1.500 0.020
CY0 CA N single 1.450 0.020
CY0 HA CA single 1.099 0.020
CY0 O C deloc 1.250 0.020
CY0 OXT C deloc 1.250 0.020
CY0 HNAT NAT single 1.010 0.020
CY0 HNAS NAS single 1.010 0.020
CY0 HN1 N single 1.010 0.020
CY0 HN2 N single 1.010 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
CY0 HN1 N HN2 120.000 3.000
CY0 HN1 N CA 120.000 3.000
CY0 HN2 N CA 120.000 3.000
CY0 N CA HA 109.470 3.000
CY0 N CA CB 109.470 3.000
CY0 N CA C 109.470 3.000
CY0 HA CA CB 108.340 3.000
CY0 HA CA C 108.810 3.000
CY0 CB CA C 109.470 3.000
CY0 CA CB HBC1 109.470 3.000
CY0 CA CB HBC2 109.470 3.000
CY0 CA CB SAU 109.500 3.000
CY0 HBC1 CB HBC2 107.900 3.000
CY0 HBC1 CB SAU 109.500 3.000
CY0 HBC2 CB SAU 109.500 3.000
CY0 CB SAU CAN 98.395 3.000
CY0 SAU CAN HAN1 109.500 3.000
CY0 SAU CAN HAN2 109.500 3.000
CY0 SAU CAN CAO 109.500 3.000
CY0 HAN1 CAN HAN2 107.900 3.000
CY0 HAN1 CAN CAO 109.470 3.000
CY0 HAN2 CAN CAO 109.470 3.000
CY0 CAN CAO HAO1 109.470 3.000
CY0 CAN CAO HAO2 109.470 3.000
CY0 CAN CAO CAW 109.470 3.000
CY0 HAO1 CAO HAO2 107.900 3.000
CY0 HAO1 CAO CAW 109.470 3.000
CY0 HAO2 CAO CAW 109.470 3.000
CY0 CAO CAW OAC 120.500 3.000
CY0 CAO CAW NAS 116.500 3.000
CY0 OAC CAW NAS 123.000 3.000
CY0 CAW NAS HNAS 120.000 3.000
CY0 CAW NAS CAY 120.000 3.000
CY0 HNAS NAS CAY 120.000 3.000
CY0 NAS CAY CAM 120.000 3.000
CY0 NAS CAY CAK 120.000 3.000
CY0 CAM CAY CAK 120.000 3.000
CY0 CAY CAM HAM 120.000 3.000
CY0 CAY CAM C5 120.000 3.000
CY0 HAM CAM C5 120.000 3.000
CY0 CAY CAK HAK 120.000 3.000
CY0 CAY CAK CAL 120.000 3.000
CY0 HAK CAK CAL 120.000 3.000
CY0 CAK CAL HAL 120.000 3.000
CY0 CAK CAL C4 120.000 3.000
CY0 HAL CAL C4 120.000 3.000
CY0 CAL C4 C5 120.000 3.000
CY0 CAL C4 N3 120.000 3.000
CY0 C5 C4 N3 120.000 3.000
CY0 C4 C5 C6 120.000 3.000
CY0 C4 C5 CAM 120.000 3.000
CY0 C6 C5 CAM 120.000 3.000
CY0 C4 N3 C2 120.000 3.000
CY0 N3 C2 H2 120.000 3.000
CY0 N3 C2 N1 120.000 3.000
CY0 H2 C2 N1 120.000 3.000
CY0 C2 N1 C6 120.000 3.000
CY0 N1 C6 NAT 120.000 3.000
CY0 N1 C6 C5 120.000 3.000
CY0 NAT C6 C5 120.000 3.000
CY0 C6 NAT HNAT 120.000 3.000
CY0 C6 NAT CAX 120.000 3.000
CY0 HNAT NAT CAX 120.000 3.000
CY0 NAT CAX CAI 120.000 3.000
CY0 NAT CAX CAJ 120.000 3.000
CY0 CAI CAX CAJ 120.000 3.000
CY0 CAX CAI HAI 120.000 3.000
CY0 CAX CAI CAF 120.000 3.000
CY0 HAI CAI CAF 120.000 3.000
CY0 CAX CAJ HAJ 120.000 3.000
CY0 CAX CAJ CAG 120.000 3.000
CY0 HAJ CAJ CAG 120.000 3.000
CY0 CAJ CAG HAG 120.000 3.000
CY0 CAJ CAG CAE 120.000 3.000
CY0 HAG CAG CAE 120.000 3.000
CY0 CAG CAE HAE 120.000 3.000
CY0 CAG CAE CAF 120.000 3.000
CY0 HAE CAE CAF 120.000 3.000
CY0 CAE CAF HAF 120.000 3.000
CY0 CAE CAF CAI 120.000 3.000
CY0 HAF CAF CAI 120.000 3.000
CY0 CA C O 118.500 3.000
CY0 CA C OXT 118.500 3.000
CY0 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
CY0 var_1 HN2 N CA C 175.000 20.000 1
CY0 var_2 N CA CB SAU 67.242 20.000 3
CY0 var_3 CA CB SAU CAN 178.245 20.000 1
CY0 var_4 CB SAU CAN CAO 179.934 20.000 1
CY0 var_5 SAU CAN CAO CAW 179.513 20.000 3
CY0 var_6 CAN CAO CAW NAS -179.949 20.000 3
CY0 CONST_1 CAO CAW NAS CAY 180.000 0.000 0
CY0 var_7 CAW NAS CAY CAK 0.097 20.000 1
CY0 CONST_2 NAS CAY CAM C5 180.000 0.000 0
CY0 CONST_3 NAS CAY CAK CAL 180.000 0.000 0
CY0 CONST_4 CAY CAK CAL C4 0.000 0.000 0
CY0 CONST_5 CAK CAL C4 N3 180.000 0.000 0
CY0 CONST_6 CAL C4 C5 C6 180.000 0.000 0
CY0 CONST_7 C4 C5 CAM CAY 0.000 0.000 0
CY0 CONST_8 CAL C4 N3 C2 180.000 0.000 0
CY0 CONST_9 C4 N3 C2 N1 0.000 0.000 0
CY0 CONST_10 N3 C2 N1 C6 0.000 0.000 0
CY0 CONST_11 C2 N1 C6 NAT 180.000 0.000 0
CY0 CONST_12 N1 C6 C5 C4 0.000 0.000 0
CY0 var_8 N1 C6 NAT CAX -29.927 20.000 1
CY0 var_9 C6 NAT CAX CAJ -0.092 20.000 1
CY0 CONST_13 NAT CAX CAI CAF 180.000 0.000 0
CY0 CONST_14 CAX CAI CAF CAE 0.000 0.000 0
CY0 CONST_15 NAT CAX CAJ CAG 180.000 0.000 0
CY0 CONST_16 CAX CAJ CAG CAE 0.000 0.000 0
CY0 CONST_17 CAJ CAG CAE CAF 0.000 0.000 0
CY0 CONST_18 CAG CAE CAF CAI 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
CY0 chir_01 CA CB C N 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
CY0 plan-1 CAI 0.020
CY0 plan-1 CAF 0.020
CY0 plan-1 CAX 0.020
CY0 plan-1 HAI 0.020
CY0 plan-1 CAE 0.020
CY0 plan-1 CAG 0.020
CY0 plan-1 CAJ 0.020
CY0 plan-1 HAF 0.020
CY0 plan-1 HAE 0.020
CY0 plan-1 HAG 0.020
CY0 plan-1 HAJ 0.020
CY0 plan-1 NAT 0.020
CY0 plan-1 HNAT 0.020
CY0 plan-2 NAT 0.020
CY0 plan-2 CAX 0.020
CY0 plan-2 C6 0.020
CY0 plan-2 HNAT 0.020
CY0 plan-3 C6 0.020
CY0 plan-3 NAT 0.020
CY0 plan-3 C5 0.020
CY0 plan-3 N1 0.020
CY0 plan-3 C2 0.020
CY0 plan-3 N3 0.020
CY0 plan-3 CAM 0.020
CY0 plan-3 C4 0.020
CY0 plan-3 CAL 0.020
CY0 plan-3 CAK 0.020
CY0 plan-3 CAY 0.020
CY0 plan-3 HAM 0.020
CY0 plan-3 H2 0.020
CY0 plan-3 HAL 0.020
CY0 plan-3 HAK 0.020
CY0 plan-3 NAS 0.020
CY0 plan-3 HNAT 0.020
CY0 plan-3 HNAS 0.020
CY0 plan-4 NAS 0.020
CY0 plan-4 CAY 0.020
CY0 plan-4 CAW 0.020
CY0 plan-4 HNAS 0.020
CY0 plan-5 CAW 0.020
CY0 plan-5 NAS 0.020
CY0 plan-5 OAC 0.020
CY0 plan-5 CAO 0.020
CY0 plan-5 HNAS 0.020
CY0 plan-6 C 0.020
CY0 plan-6 CA 0.020
CY0 plan-6 O 0.020
CY0 plan-6 OXT 0.020
CY0 plan-7 N 0.020
CY0 plan-7 CA 0.020
CY0 plan-7 HN1 0.020
CY0 plan-7 HN2 0.020
# ------------------------------------------------------
|
