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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
DDE DDE '"{3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-' peptide 44 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DDE
#
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
DDE N N NH2 0.000 0.000 0.000 0.000
DDE HN1 H H 0.000 0.680 -0.379 0.642
DDE HN2 H H 0.000 0.119 0.928 -0.377
DDE CA C CH1 0.000 -1.146 -0.788 -0.380
DDE HA H H 0.000 -2.042 -0.302 0.032
DDE CB C CH2 0.000 -1.293 -0.827 -1.923
DDE HB2 H H 0.000 -0.389 -1.296 -2.318
DDE HB3 H H 0.000 -1.343 0.209 -2.265
DDE CG C CR5 0.000 -2.476 -1.561 -2.398
DDE CD2 C CR15 0.000 -3.738 -1.074 -2.642
DDE HD2 H H 0.000 -4.087 -0.055 -2.525
DDE NE2 N NR15 0.000 -4.456 -2.156 -3.064
DDE HNE2 H H 0.000 -5.458 -2.171 -3.341
DDE CE1 C CR5 0.000 -3.604 -3.203 -3.048
DDE ND1 N NRD5 0.000 -2.405 -2.906 -2.659
DDE CAT C CH2 0.000 -4.079 -4.574 -3.462
DDE HAT2 H H 0.000 -3.231 -5.097 -3.908
DDE HAT3 H H 0.000 -4.858 -4.438 -4.216
DDE CAU C CH2 0.000 -4.634 -5.399 -2.292
DDE HAU3 H H 0.000 -4.930 -6.363 -2.712
DDE HAU2 H H 0.000 -5.521 -4.869 -1.939
DDE CBW C CH1 0.000 -3.670 -5.623 -1.121
DDE HBW H H 0.000 -3.345 -4.647 -0.734
DDE CBI C C 0.000 -2.449 -6.402 -1.580
DDE OAG O O 0.000 -2.512 -7.505 -2.117
DDE NAD N NH2 0.000 -1.264 -5.745 -1.326
DDE HAD2 H H 0.000 -1.260 -4.832 -0.875
DDE HAD1 H H 0.000 -0.371 -6.160 -1.585
DDE NCB N NT 1.000 -4.363 -6.368 -0.032
DDE CAA C CH3 0.000 -3.427 -6.568 1.165
DDE HAA3 H H 0.000 -3.721 -7.426 1.722
DDE HAA2 H H 0.000 -2.426 -6.705 0.831
DDE HAA1 H H 0.000 -3.460 -5.718 1.804
DDE CAC C CH3 0.000 -4.815 -7.747 -0.527
DDE HAC3 H H 0.000 -5.729 -7.663 -1.066
DDE HAC2 H H 0.000 -4.078 -8.168 -1.168
DDE HAC1 H H 0.000 -4.965 -8.403 0.298
DDE CAB C CH3 0.000 -5.598 -5.598 0.446
DDE HAB3 H H 0.000 -5.361 -4.570 0.584
DDE HAB2 H H 0.000 -6.380 -5.674 -0.273
DDE HAB1 H H 0.000 -5.945 -5.995 1.370
DDE C C C 0.000 -1.065 -2.190 0.204
DDE O O OC -0.500 0.015 -2.804 0.351
DDE OXT O OC -0.500 -2.164 -2.686 0.536
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
DDE N n/a CA START
DDE HN1 N . .
DDE HN2 N . .
DDE CA N C .
DDE HA CA . .
DDE CB CA CG .
DDE HB2 CB . .
DDE HB3 CB . .
DDE CG CB CD2 .
DDE CD2 CG NE2 .
DDE HD2 CD2 . .
DDE NE2 CD2 CE1 .
DDE HNE2 NE2 . .
DDE CE1 NE2 CAT .
DDE ND1 CE1 . .
DDE CAT CE1 CAU .
DDE HAT2 CAT . .
DDE HAT3 CAT . .
DDE CAU CAT CBW .
DDE HAU3 CAU . .
DDE HAU2 CAU . .
DDE CBW CAU NCB .
DDE HBW CBW . .
DDE CBI CBW NAD .
DDE OAG CBI . .
DDE NAD CBI HAD1 .
DDE HAD2 NAD . .
DDE HAD1 NAD . .
DDE NCB CBW CAB .
DDE CAA NCB HAA1 .
DDE HAA3 CAA . .
DDE HAA2 CAA . .
DDE HAA1 CAA . .
DDE CAC NCB HAC1 .
DDE HAC3 CAC . .
DDE HAC2 CAC . .
DDE HAC1 CAC . .
DDE CAB NCB HAB1 .
DDE HAB3 CAB . .
DDE HAB2 CAB . .
DDE HAB1 CAB . .
DDE C CA . END
DDE O C . .
DDE OXT C . .
DDE CG ND1 . 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
DDE CA N single 1.450 0.020
DDE C CA single 1.500 0.020
DDE CB CA single 1.524 0.020
DDE HA CA single 1.099 0.020
DDE O C deloc 1.250 0.020
DDE OXT C deloc 1.250 0.020
DDE CG CB single 1.510 0.020
DDE HB2 CB single 1.092 0.020
DDE HB3 CB single 1.092 0.020
DDE CG ND1 single 1.350 0.020
DDE CD2 CG double 1.387 0.020
DDE ND1 CE1 double 1.350 0.020
DDE NE2 CD2 single 1.350 0.020
DDE HD2 CD2 single 1.083 0.020
DDE CE1 NE2 single 1.340 0.020
DDE CAT CE1 single 1.510 0.020
DDE NAD CBI single 1.332 0.020
DDE OAG CBI double 1.220 0.020
DDE CBI CBW single 1.500 0.020
DDE NCB CBW single 1.469 0.020
DDE CBW CAU single 1.524 0.020
DDE HBW CBW single 1.099 0.020
DDE CAB NCB single 1.469 0.020
DDE CAC NCB single 1.469 0.020
DDE CAA NCB single 1.469 0.020
DDE HAB1 CAB single 1.059 0.020
DDE HAB2 CAB single 1.059 0.020
DDE HAB3 CAB single 1.059 0.020
DDE HAC1 CAC single 1.059 0.020
DDE HAC2 CAC single 1.059 0.020
DDE HAC3 CAC single 1.059 0.020
DDE HAA1 CAA single 1.059 0.020
DDE HAA2 CAA single 1.059 0.020
DDE HAA3 CAA single 1.059 0.020
DDE CAU CAT single 1.524 0.020
DDE HAU3 CAU single 1.092 0.020
DDE HAU2 CAU single 1.092 0.020
DDE HAT2 CAT single 1.092 0.020
DDE HAT3 CAT single 1.092 0.020
DDE HN1 N single 1.010 0.020
DDE HN2 N single 1.010 0.020
DDE HNE2 NE2 single 1.040 0.020
DDE HAD1 NAD single 1.010 0.020
DDE HAD2 NAD 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
DDE HN1 N HN2 120.000 3.000
DDE HN1 N CA 120.000 3.000
DDE HN2 N CA 120.000 3.000
DDE N CA HA 109.470 3.000
DDE N CA CB 109.470 3.000
DDE N CA C 109.470 3.000
DDE HA CA CB 108.340 3.000
DDE HA CA C 108.810 3.000
DDE CB CA C 109.470 3.000
DDE CA CB HB2 109.470 3.000
DDE CA CB HB3 109.470 3.000
DDE CA CB CG 109.470 3.000
DDE HB2 CB HB3 107.900 3.000
DDE HB2 CB CG 109.470 3.000
DDE HB3 CB CG 109.470 3.000
DDE CB CG CD2 126.000 3.000
DDE CB CG ND1 126.000 3.000
DDE CD2 CG ND1 108.000 3.000
DDE CG CD2 HD2 126.000 3.000
DDE CG CD2 NE2 108.000 3.000
DDE HD2 CD2 NE2 126.000 3.000
DDE CD2 NE2 HNE2 126.000 3.000
DDE CD2 NE2 CE1 108.000 3.000
DDE HNE2 NE2 CE1 126.000 3.000
DDE NE2 CE1 ND1 108.000 3.000
DDE NE2 CE1 CAT 126.000 3.000
DDE ND1 CE1 CAT 126.000 3.000
DDE CE1 ND1 CG 108.000 3.000
DDE CE1 CAT HAT2 109.470 3.000
DDE CE1 CAT HAT3 109.470 3.000
DDE CE1 CAT CAU 109.470 3.000
DDE HAT2 CAT HAT3 107.900 3.000
DDE HAT2 CAT CAU 109.470 3.000
DDE HAT3 CAT CAU 109.470 3.000
DDE CAT CAU HAU3 109.470 3.000
DDE CAT CAU HAU2 109.470 3.000
DDE CAT CAU CBW 111.000 3.000
DDE HAU3 CAU HAU2 107.900 3.000
DDE HAU3 CAU CBW 109.470 3.000
DDE HAU2 CAU CBW 109.470 3.000
DDE CAU CBW HBW 108.340 3.000
DDE CAU CBW CBI 109.470 3.000
DDE CAU CBW NCB 109.500 3.000
DDE HBW CBW CBI 108.810 3.000
DDE HBW CBW NCB 109.500 3.000
DDE CBI CBW NCB 109.500 3.000
DDE CBW CBI OAG 120.500 3.000
DDE CBW CBI NAD 120.000 3.000
DDE OAG CBI NAD 123.000 3.000
DDE CBI NAD HAD2 120.000 3.000
DDE CBI NAD HAD1 120.000 3.000
DDE HAD2 NAD HAD1 120.000 3.000
DDE CBW NCB CAA 109.470 3.000
DDE CBW NCB CAC 109.470 3.000
DDE CBW NCB CAB 109.470 3.000
DDE CAA NCB CAC 109.470 3.000
DDE CAA NCB CAB 109.470 3.000
DDE CAC NCB CAB 109.470 3.000
DDE NCB CAA HAA3 109.470 3.000
DDE NCB CAA HAA2 109.470 3.000
DDE NCB CAA HAA1 109.470 3.000
DDE HAA3 CAA HAA2 109.470 3.000
DDE HAA3 CAA HAA1 109.470 3.000
DDE HAA2 CAA HAA1 109.470 3.000
DDE NCB CAC HAC3 109.470 3.000
DDE NCB CAC HAC2 109.470 3.000
DDE NCB CAC HAC1 109.470 3.000
DDE HAC3 CAC HAC2 109.470 3.000
DDE HAC3 CAC HAC1 109.470 3.000
DDE HAC2 CAC HAC1 109.470 3.000
DDE NCB CAB HAB3 109.470 3.000
DDE NCB CAB HAB2 109.470 3.000
DDE NCB CAB HAB1 109.470 3.000
DDE HAB3 CAB HAB2 109.470 3.000
DDE HAB3 CAB HAB1 109.470 3.000
DDE HAB2 CAB HAB1 109.470 3.000
DDE CA C O 118.500 3.000
DDE CA C OXT 118.500 3.000
DDE 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
DDE var_1 HN2 N CA C 175.000 20.000 1
DDE var_2 N CA CB CG -177.342 20.000 3
DDE var_3 CA CB CG CD2 90.030 20.000 2
DDE CONST_1 CB CG ND1 CE1 180.000 0.000 0
DDE CONST_2 CB CG CD2 NE2 180.000 0.000 0
DDE CONST_3 CG CD2 NE2 CE1 0.000 0.000 0
DDE CONST_4 CD2 NE2 CE1 CAT 180.000 0.000 0
DDE CONST_5 NE2 CE1 ND1 CG 0.000 0.000 0
DDE var_4 NE2 CE1 CAT CAU -90.040 20.000 2
DDE var_5 CE1 CAT CAU CBW -57.500 20.000 3
DDE var_6 CAT CAU CBW NCB 176.810 20.000 3
DDE var_7 CAU CBW CBI NAD 123.396 20.000 3
DDE CONST_6 CBW CBI NAD HAD1 180.000 0.000 0
DDE var_8 CAU CBW NCB CAB -58.403 20.000 1
DDE var_9 CBW NCB CAA HAA1 85.588 20.000 1
DDE var_10 CBW NCB CAC HAC1 158.591 20.000 1
DDE var_11 CBW NCB CAB HAB1 -165.693 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
DDE chir_01 CA N C CB positiv
DDE chir_02 CBW CBI NCB CAU positiv
DDE chir_03 NCB CBW CAB CAC 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
DDE plan-1 N 0.020
DDE plan-1 CA 0.020
DDE plan-1 HN1 0.020
DDE plan-1 HN2 0.020
DDE plan-2 C 0.020
DDE plan-2 CA 0.020
DDE plan-2 O 0.020
DDE plan-2 OXT 0.020
DDE plan-3 CG 0.020
DDE plan-3 CB 0.020
DDE plan-3 ND1 0.020
DDE plan-3 CD2 0.020
DDE plan-3 CE1 0.020
DDE plan-3 NE2 0.020
DDE plan-3 HD2 0.020
DDE plan-3 CAT 0.020
DDE plan-3 HNE2 0.020
DDE plan-4 NAD 0.020
DDE plan-4 CBI 0.020
DDE plan-4 HAD1 0.020
DDE plan-4 HAD2 0.020
DDE plan-5 CBI 0.020
DDE plan-5 NAD 0.020
DDE plan-5 OAG 0.020
DDE plan-5 CBW 0.020
DDE plan-5 HAD2 0.020
DDE plan-5 HAD1 0.020
# ------------------------------------------------------
|
