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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
D7P D7P 'D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYH' non-polymer 51 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D7P
#
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
D7P O O O 0.000 0.000 0.000 0.000
D7P C C C 0.000 -0.313 -1.124 0.332
D7P "N1'" N NH2 0.000 0.633 -1.998 0.728
D7P "H1'2" H H 0.000 1.608 -1.721 0.749
D7P "H1'1" H H 0.000 0.377 -2.937 1.006
D7P CA C CH1 0.000 -1.761 -1.542 0.305
D7P HA H H 0.000 -1.883 -2.393 -0.380
D7P CB C CH2 0.000 -2.201 -1.951 1.712
D7P HB1 H H 0.000 -2.163 -1.082 2.372
D7P HB2 H H 0.000 -1.530 -2.725 2.091
D7P CG C CH2 0.000 -3.631 -2.494 1.661
D7P HG1 H H 0.000 -3.667 -3.362 1.000
D7P HG2 H H 0.000 -4.300 -1.720 1.280
D7P CD C CH2 0.000 -4.071 -2.903 3.068
D7P HD1A H H 0.000 -4.032 -2.034 3.728
D7P HD2A H H 0.000 -3.400 -3.677 3.448
D7P NE N NH1 0.000 -5.439 -3.422 3.020
D7P HNE H H 0.000 -5.933 -3.462 2.140
D7P CZ C C 0.000 -6.052 -3.856 4.172
D7P NH2 N N 0.000 -5.414 -3.804 5.308
D7P HH2 H H 0.000 -5.830 -4.104 6.122
D7P NH1 N NH1 0.000 -7.337 -4.343 4.127
D7P HH1 H H 0.000 -7.831 -4.383 3.247
D7P NO N NT 0.000 -7.945 -4.773 5.272
D7P O3 O OH1 0.000 -8.277 -6.183 5.068
D7P HO3 H H 0.000 -8.712 -6.529 5.860
D7P O2 O OH1 0.000 -9.214 -4.051 5.370
D7P HO2 H H 0.000 -9.681 -4.326 6.172
D7P N N NH1 0.000 -2.584 -0.421 -0.157
D7P HN H H 0.000 -3.023 0.192 0.514
D7P "C'" C C 0.000 -2.754 -0.209 -1.477
D7P "O'" O O 0.000 -2.226 -0.946 -2.283
D7P "CA'" C CH1 0.000 -3.601 0.944 -1.952
D7P "HA'" H H 0.000 -4.487 1.037 -1.308
D7P "N'" N NH2 0.000 -4.025 0.701 -3.337
D7P "HN'2" H H 0.000 -3.821 -0.184 -3.786
D7P "HN'1" H H 0.000 -4.524 1.416 -3.852
D7P "CB'" C CH2 0.000 -2.785 2.236 -1.888
D7P "HB'1" H H 0.000 -1.953 2.176 -2.593
D7P "HB'2" H H 0.000 -2.394 2.369 -0.877
D7P "CG'" C CR6 0.000 -3.667 3.406 -2.245
D7P CD2 C CR16 0.000 -3.771 3.815 -3.562
D7P HD2 H H 0.000 -3.216 3.299 -4.336
D7P CE2 C CR16 0.000 -4.583 4.885 -3.889
D7P HE2 H H 0.000 -4.671 5.202 -4.921
D7P "CZ'" C CR16 0.000 -5.283 5.549 -2.901
D7P "HZ'" H H 0.000 -5.917 6.389 -3.159
D7P CE1 C CR16 0.000 -5.176 5.143 -1.585
D7P HE1 H H 0.000 -5.725 5.664 -0.810
D7P CD1 C CR16 0.000 -4.366 4.071 -1.257
D7P HD1 H H 0.000 -4.281 3.752 -0.225
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
D7P O n/a C START
D7P C O CA .
D7P "N1'" C "H1'1" .
D7P "H1'2" "N1'" . .
D7P "H1'1" "N1'" . .
D7P CA C N .
D7P HA CA . .
D7P CB CA CG .
D7P HB1 CB . .
D7P HB2 CB . .
D7P CG CB CD .
D7P HG1 CG . .
D7P HG2 CG . .
D7P CD CG NE .
D7P HD1A CD . .
D7P HD2A CD . .
D7P NE CD CZ .
D7P HNE NE . .
D7P CZ NE NH1 .
D7P NH2 CZ HH2 .
D7P HH2 NH2 . .
D7P NH1 CZ NO .
D7P HH1 NH1 . .
D7P NO NH1 O2 .
D7P O3 NO HO3 .
D7P HO3 O3 . .
D7P O2 NO HO2 .
D7P HO2 O2 . .
D7P N CA "C'" .
D7P HN N . .
D7P "C'" N "CA'" .
D7P "O'" "C'" . .
D7P "CA'" "C'" "CB'" .
D7P "HA'" "CA'" . .
D7P "N'" "CA'" "HN'1" .
D7P "HN'2" "N'" . .
D7P "HN'1" "N'" . .
D7P "CB'" "CA'" "CG'" .
D7P "HB'1" "CB'" . .
D7P "HB'2" "CB'" . .
D7P "CG'" "CB'" CD2 .
D7P CD2 "CG'" CE2 .
D7P HD2 CD2 . .
D7P CE2 CD2 "CZ'" .
D7P HE2 CE2 . .
D7P "CZ'" CE2 CE1 .
D7P "HZ'" "CZ'" . .
D7P CE1 "CZ'" CD1 .
D7P HE1 CE1 . .
D7P CD1 CE1 HD1 .
D7P HD1 CD1 . END
D7P "CG'" 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
D7P "N1'" C single 1.332 0.020
D7P "H1'1" "N1'" single 1.010 0.020
D7P "H1'2" "N1'" single 1.010 0.020
D7P "N'" "CA'" single 1.450 0.020
D7P "HN'1" "N'" single 1.010 0.020
D7P "HN'2" "N'" single 1.010 0.020
D7P "CA'" "C'" single 1.500 0.020
D7P "CB'" "CA'" single 1.524 0.020
D7P "HA'" "CA'" single 1.099 0.020
D7P "O'" "C'" double 1.220 0.020
D7P "C'" N single 1.330 0.020
D7P "CG'" "CB'" single 1.511 0.020
D7P "HB'1" "CB'" single 1.092 0.020
D7P "HB'2" "CB'" single 1.092 0.020
D7P "CG'" CD1 double 1.390 0.020
D7P CD2 "CG'" single 1.390 0.020
D7P CD1 CE1 single 1.390 0.020
D7P HD1 CD1 single 1.083 0.020
D7P CE1 "CZ'" double 1.390 0.020
D7P HE1 CE1 single 1.083 0.020
D7P "CZ'" CE2 single 1.390 0.020
D7P "HZ'" "CZ'" single 1.083 0.020
D7P CE2 CD2 double 1.390 0.020
D7P HE2 CE2 single 1.083 0.020
D7P HD2 CD2 single 1.083 0.020
D7P N CA single 1.450 0.020
D7P HN N single 1.010 0.020
D7P CA C single 1.500 0.020
D7P CB CA single 1.524 0.020
D7P HA CA single 1.099 0.020
D7P C O double 1.220 0.020
D7P CG CB single 1.524 0.020
D7P HB1 CB single 1.092 0.020
D7P HB2 CB single 1.092 0.020
D7P CD CG single 1.524 0.020
D7P HG1 CG single 1.092 0.020
D7P HG2 CG single 1.092 0.020
D7P NE CD single 1.450 0.020
D7P HD1A CD single 1.092 0.020
D7P HD2A CD single 1.092 0.020
D7P CZ NE single 1.330 0.020
D7P HNE NE single 1.010 0.020
D7P NH1 CZ single 1.330 0.020
D7P NH2 CZ double 1.260 0.020
D7P NO NH1 single 1.410 0.020
D7P HH1 NH1 single 1.010 0.020
D7P HH2 NH2 single 0.954 0.020
D7P O2 NO single 1.460 0.020
D7P O3 NO single 1.460 0.020
D7P HO2 O2 single 0.967 0.020
D7P HO3 O3 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
D7P O C "N1'" 123.000 3.000
D7P O C CA 120.500 3.000
D7P "N1'" C CA 120.000 3.000
D7P C "N1'" "H1'2" 120.000 3.000
D7P C "N1'" "H1'1" 120.000 3.000
D7P "H1'2" "N1'" "H1'1" 120.000 3.000
D7P C CA HA 108.810 3.000
D7P C CA CB 109.470 3.000
D7P C CA N 111.600 3.000
D7P HA CA CB 108.340 3.000
D7P HA CA N 108.550 3.000
D7P CB CA N 110.000 3.000
D7P CA CB HB1 109.470 3.000
D7P CA CB HB2 109.470 3.000
D7P CA CB CG 111.000 3.000
D7P HB1 CB HB2 107.900 3.000
D7P HB1 CB CG 109.470 3.000
D7P HB2 CB CG 109.470 3.000
D7P CB CG HG1 109.470 3.000
D7P CB CG HG2 109.470 3.000
D7P CB CG CD 111.000 3.000
D7P HG1 CG HG2 107.900 3.000
D7P HG1 CG CD 109.470 3.000
D7P HG2 CG CD 109.470 3.000
D7P CG CD HD1A 109.470 3.000
D7P CG CD HD2A 109.470 3.000
D7P CG CD NE 112.000 3.000
D7P HD1A CD HD2A 107.900 3.000
D7P HD1A CD NE 109.470 3.000
D7P HD2A CD NE 109.470 3.000
D7P CD NE HNE 118.500 3.000
D7P CD NE CZ 121.500 3.000
D7P HNE NE CZ 120.000 3.000
D7P NE CZ NH2 120.000 3.000
D7P NE CZ NH1 120.000 3.000
D7P NH2 CZ NH1 120.000 3.000
D7P CZ NH2 HH2 120.000 3.000
D7P CZ NH1 HH1 120.000 3.000
D7P CZ NH1 NO 120.000 3.000
D7P HH1 NH1 NO 120.000 3.000
D7P NH1 NO O3 109.500 3.000
D7P NH1 NO O2 109.500 3.000
D7P O3 NO O2 109.500 3.000
D7P NO O3 HO3 109.470 3.000
D7P NO O2 HO2 109.470 3.000
D7P CA N HN 118.500 3.000
D7P CA N "C'" 121.500 3.000
D7P HN N "C'" 120.000 3.000
D7P N "C'" "O'" 123.000 3.000
D7P N "C'" "CA'" 116.500 3.000
D7P "O'" "C'" "CA'" 120.500 3.000
D7P "C'" "CA'" "HA'" 108.810 3.000
D7P "C'" "CA'" "N'" 109.470 3.000
D7P "C'" "CA'" "CB'" 109.470 3.000
D7P "HA'" "CA'" "N'" 109.470 3.000
D7P "HA'" "CA'" "CB'" 108.340 3.000
D7P "N'" "CA'" "CB'" 109.470 3.000
D7P "CA'" "N'" "HN'2" 120.000 3.000
D7P "CA'" "N'" "HN'1" 120.000 3.000
D7P "HN'2" "N'" "HN'1" 120.000 3.000
D7P "CA'" "CB'" "HB'1" 109.470 3.000
D7P "CA'" "CB'" "HB'2" 109.470 3.000
D7P "CA'" "CB'" "CG'" 109.470 3.000
D7P "HB'1" "CB'" "HB'2" 107.900 3.000
D7P "HB'1" "CB'" "CG'" 109.470 3.000
D7P "HB'2" "CB'" "CG'" 109.470 3.000
D7P "CB'" "CG'" CD2 120.000 3.000
D7P "CB'" "CG'" CD1 120.000 3.000
D7P CD2 "CG'" CD1 120.000 3.000
D7P "CG'" CD2 HD2 120.000 3.000
D7P "CG'" CD2 CE2 120.000 3.000
D7P HD2 CD2 CE2 120.000 3.000
D7P CD2 CE2 HE2 120.000 3.000
D7P CD2 CE2 "CZ'" 120.000 3.000
D7P HE2 CE2 "CZ'" 120.000 3.000
D7P CE2 "CZ'" "HZ'" 120.000 3.000
D7P CE2 "CZ'" CE1 120.000 3.000
D7P "HZ'" "CZ'" CE1 120.000 3.000
D7P "CZ'" CE1 HE1 120.000 3.000
D7P "CZ'" CE1 CD1 120.000 3.000
D7P HE1 CE1 CD1 120.000 3.000
D7P CE1 CD1 HD1 120.000 3.000
D7P CE1 CD1 "CG'" 120.000 3.000
D7P HD1 CD1 "CG'" 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
D7P CONST_1 O C "N1'" "H1'1" 180.000 0.000 0
D7P var_1 O C CA N 0.014 20.000 3
D7P var_2 C CA CB CG -174.987 20.000 3
D7P var_3 CA CB CG CD 180.000 20.000 3
D7P var_4 CB CG CD NE 179.992 20.000 3
D7P var_5 CG CD NE CZ 179.980 20.000 3
D7P CONST_2 CD NE CZ NH1 180.000 0.000 0
D7P CONST_3 NE CZ NH2 HH2 180.000 0.000 0
D7P CONST_4 NE CZ NH1 NO 180.000 0.000 0
D7P var_6 CZ NH1 NO O2 126.195 20.000 1
D7P var_7 NH1 NO O3 HO3 179.984 20.000 1
D7P var_8 NH1 NO O2 HO2 -179.997 20.000 1
D7P var_9 C CA N "C'" 85.034 20.000 3
D7P CONST_5 CA N "C'" "CA'" 180.000 0.000 0
D7P var_10 N "C'" "CA'" "CB'" 79.981 20.000 3
D7P var_11 "C'" "CA'" "N'" "HN'1" -173.751 20.000 1
D7P var_12 "C'" "CA'" "CB'" "CG'" -175.026 20.000 3
D7P var_13 "CA'" "CB'" "CG'" CD2 -90.252 20.000 2
D7P CONST_6 "CB'" "CG'" CD1 CE1 180.000 0.000 0
D7P CONST_7 "CB'" "CG'" CD2 CE2 180.000 0.000 0
D7P CONST_8 "CG'" CD2 CE2 "CZ'" 0.000 0.000 0
D7P CONST_9 CD2 CE2 "CZ'" CE1 0.000 0.000 0
D7P CONST_10 CE2 "CZ'" CE1 CD1 0.000 0.000 0
D7P CONST_11 "CZ'" CE1 CD1 "CG'" 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
D7P chir_01 "CA'" "N'" "C'" "CB'" negativ
D7P chir_02 CA N C CB negativ
D7P chir_03 NO NH1 O2 O3 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
D7P plan-1 "N1'" 0.020
D7P plan-1 C 0.020
D7P plan-1 "H1'1" 0.020
D7P plan-1 "H1'2" 0.020
D7P plan-2 "N'" 0.020
D7P plan-2 "CA'" 0.020
D7P plan-2 "HN'1" 0.020
D7P plan-2 "HN'2" 0.020
D7P plan-3 "C'" 0.020
D7P plan-3 "CA'" 0.020
D7P plan-3 "O'" 0.020
D7P plan-3 N 0.020
D7P plan-3 HN 0.020
D7P plan-4 "CG'" 0.020
D7P plan-4 "CB'" 0.020
D7P plan-4 CD1 0.020
D7P plan-4 CD2 0.020
D7P plan-4 CE1 0.020
D7P plan-4 "CZ'" 0.020
D7P plan-4 CE2 0.020
D7P plan-4 HD1 0.020
D7P plan-4 HE1 0.020
D7P plan-4 "HZ'" 0.020
D7P plan-4 HE2 0.020
D7P plan-4 HD2 0.020
D7P plan-5 N 0.020
D7P plan-5 "C'" 0.020
D7P plan-5 CA 0.020
D7P plan-5 HN 0.020
D7P plan-6 C 0.020
D7P plan-6 "N1'" 0.020
D7P plan-6 CA 0.020
D7P plan-6 O 0.020
D7P plan-6 "H1'2" 0.020
D7P plan-6 "H1'1" 0.020
D7P plan-7 NE 0.020
D7P plan-7 CD 0.020
D7P plan-7 CZ 0.020
D7P plan-7 HNE 0.020
D7P plan-8 CZ 0.020
D7P plan-8 NE 0.020
D7P plan-8 NH1 0.020
D7P plan-8 NH2 0.020
D7P plan-8 HH2 0.020
D7P plan-8 HNE 0.020
D7P plan-8 HH1 0.020
D7P plan-9 NH1 0.020
D7P plan-9 CZ 0.020
D7P plan-9 NO 0.020
D7P plan-9 HH1 0.020
# ------------------------------------------------------
|
