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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
NYG NYG '"[(4Z)-2-[(1S)-1,3-DIAMINO-3-OXOPROP' non-polymer 39 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NYG
#
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
NYG OXT O OC -0.500 0.000 0.000 0.000
NYG C C C 0.000 -1.101 -0.463 0.372
NYG O O OC -0.500 -1.544 -1.573 0.005
NYG CA3 C CH2 0.000 -1.774 0.503 1.299
NYG HA31 H H 0.000 -1.961 1.446 0.780
NYG HA32 H H 0.000 -1.139 0.687 2.168
NYG N3 N NR5 0.000 -3.034 -0.071 1.731
NYG C2 C CR5 0.000 -4.237 0.108 1.095
NYG O2 O O 0.000 -4.522 0.740 0.096
NYG CA2 C CR5 0.000 -5.163 -0.683 1.943
NYG N2 N NRD5 0.000 -4.476 -1.255 2.986
NYG C1 C CR5 0.000 -3.249 -0.863 2.809
NYG CA1 C CH1 0.000 -2.129 -1.250 3.719
NYG HA1 H H 0.000 -1.198 -1.333 3.141
NYG N N NH2 0.000 -2.017 -0.165 4.656
NYG HN2 H H 0.000 -2.725 -0.038 5.362
NYG HN1 H H 0.000 -1.231 0.463 4.603
NYG CB1 C CH2 0.000 -2.420 -2.578 4.408
NYG HB11 H H 0.000 -3.330 -2.450 4.999
NYG HB12 H H 0.000 -1.583 -2.795 5.074
NYG CG1 C C 0.000 -2.605 -3.727 3.433
NYG ND1 N NH2 0.000 -3.487 -4.676 3.906
NYG HD12 H H 0.000 -3.707 -5.505 3.356
NYG HD11 H H 0.000 -3.935 -4.567 4.815
NYG OD1 O O 0.000 -2.035 -3.807 2.349
NYG CB2 C C1 0.000 -6.468 -0.794 1.691
NYG HB2 H H 0.000 -6.860 -0.260 0.842
NYG CG2 C CR6 0.000 -7.387 -1.573 2.470
NYG CD1 C CR16 0.000 -8.090 -0.997 3.540
NYG HD1 H H 0.000 -7.937 0.048 3.780
NYG CE1 C CR16 0.000 -8.983 -1.755 4.297
NYG HE1 H H 0.000 -9.519 -1.298 5.120
NYG CZ C CR6 0.000 -9.185 -3.101 3.994
NYG OH O OH1 0.000 -10.058 -3.841 4.733
NYG HOH H H 0.000 -10.393 -4.573 4.197
NYG CE2 C CR16 0.000 -8.495 -3.689 2.934
NYG HE2 H H 0.000 -8.653 -4.734 2.699
NYG CD2 C CR16 0.000 -7.602 -2.931 2.178
NYG HD2 H H 0.000 -7.068 -3.393 1.357
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
NYG OXT n/a C START
NYG C OXT CA3 .
NYG O C . .
NYG CA3 C N3 .
NYG HA31 CA3 . .
NYG HA32 CA3 . .
NYG N3 CA3 C2 .
NYG C2 N3 CA2 .
NYG O2 C2 . .
NYG CA2 C2 CB2 .
NYG N2 CA2 C1 .
NYG C1 N2 CA1 .
NYG CA1 C1 CB1 .
NYG HA1 CA1 . .
NYG N CA1 HN1 .
NYG HN2 N . .
NYG HN1 N . .
NYG CB1 CA1 CG1 .
NYG HB11 CB1 . .
NYG HB12 CB1 . .
NYG CG1 CB1 OD1 .
NYG ND1 CG1 HD11 .
NYG HD12 ND1 . .
NYG HD11 ND1 . .
NYG OD1 CG1 . .
NYG CB2 CA2 CG2 .
NYG HB2 CB2 . .
NYG CG2 CB2 CD1 .
NYG CD1 CG2 CE1 .
NYG HD1 CD1 . .
NYG CE1 CD1 CZ .
NYG HE1 CE1 . .
NYG CZ CE1 CE2 .
NYG OH CZ HOH .
NYG HOH OH . .
NYG CE2 CZ CD2 .
NYG HE2 CE2 . .
NYG CD2 CE2 HD2 .
NYG HD2 CD2 . END
NYG C1 N3 . ADD
NYG CG2 CD2 . 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
NYG OD1 CG1 double 1.220 0.020
NYG CG1 CB1 single 1.510 0.020
NYG ND1 CG1 single 1.332 0.020
NYG HD11 ND1 single 1.010 0.020
NYG HD12 ND1 single 1.010 0.020
NYG CB1 CA1 single 1.524 0.020
NYG HB11 CB1 single 1.092 0.020
NYG HB12 CB1 single 1.092 0.020
NYG CA1 C1 single 1.480 0.020
NYG N CA1 single 1.450 0.020
NYG HA1 CA1 single 1.099 0.020
NYG HN1 N single 1.010 0.020
NYG HN2 N single 1.010 0.020
NYG C1 N2 double 1.350 0.020
NYG C1 N3 single 1.337 0.020
NYG C2 N3 single 1.337 0.020
NYG N3 CA3 single 1.462 0.020
NYG CA3 C single 1.510 0.020
NYG HA31 CA3 single 1.092 0.020
NYG HA32 CA3 single 1.092 0.020
NYG C OXT deloc 1.250 0.020
NYG O C deloc 1.250 0.020
NYG N2 CA2 single 1.350 0.020
NYG CB2 CA2 double 1.483 0.020
NYG CA2 C2 single 1.490 0.020
NYG O2 C2 double 1.285 0.020
NYG CG2 CB2 single 1.480 0.020
NYG HB2 CB2 single 1.077 0.020
NYG CD1 CG2 double 1.390 0.020
NYG CG2 CD2 single 1.390 0.020
NYG CD2 CE2 double 1.390 0.020
NYG HD2 CD2 single 1.083 0.020
NYG CE2 CZ single 1.390 0.020
NYG HE2 CE2 single 1.083 0.020
NYG OH CZ single 1.362 0.020
NYG CZ CE1 double 1.390 0.020
NYG HOH OH single 0.967 0.020
NYG CE1 CD1 single 1.390 0.020
NYG HE1 CE1 single 1.083 0.020
NYG HD1 CD1 single 1.083 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
NYG OXT C O 123.000 3.000
NYG OXT C CA3 118.500 3.000
NYG O C CA3 118.500 3.000
NYG C CA3 HA31 109.470 3.000
NYG C CA3 HA32 109.470 3.000
NYG C CA3 N3 109.500 3.000
NYG HA31 CA3 HA32 107.900 3.000
NYG HA31 CA3 N3 109.500 3.000
NYG HA32 CA3 N3 109.500 3.000
NYG CA3 N3 C2 126.000 3.000
NYG CA3 N3 C1 126.000 3.000
NYG C2 N3 C1 108.000 3.000
NYG N3 C2 O2 108.000 3.000
NYG N3 C2 CA2 108.000 3.000
NYG O2 C2 CA2 108.000 3.000
NYG C2 CA2 N2 108.000 3.000
NYG C2 CA2 CB2 117.000 3.000
NYG N2 CA2 CB2 108.000 3.000
NYG CA2 N2 C1 108.000 3.000
NYG N2 C1 CA1 126.000 3.000
NYG N2 C1 N3 108.000 3.000
NYG CA1 C1 N3 126.000 3.000
NYG C1 CA1 HA1 109.470 3.000
NYG C1 CA1 N 109.470 3.000
NYG C1 CA1 CB1 109.470 3.000
NYG HA1 CA1 N 109.470 3.000
NYG HA1 CA1 CB1 108.340 3.000
NYG N CA1 CB1 109.470 3.000
NYG CA1 N HN2 120.000 3.000
NYG CA1 N HN1 120.000 3.000
NYG HN2 N HN1 120.000 3.000
NYG CA1 CB1 HB11 109.470 3.000
NYG CA1 CB1 HB12 109.470 3.000
NYG CA1 CB1 CG1 109.470 3.000
NYG HB11 CB1 HB12 107.900 3.000
NYG HB11 CB1 CG1 109.470 3.000
NYG HB12 CB1 CG1 109.470 3.000
NYG CB1 CG1 ND1 116.500 3.000
NYG CB1 CG1 OD1 120.500 3.000
NYG ND1 CG1 OD1 123.000 3.000
NYG CG1 ND1 HD12 120.000 3.000
NYG CG1 ND1 HD11 120.000 3.000
NYG HD12 ND1 HD11 120.000 3.000
NYG CA2 CB2 HB2 120.000 3.000
NYG CA2 CB2 CG2 120.000 3.000
NYG HB2 CB2 CG2 120.000 3.000
NYG CB2 CG2 CD1 120.000 3.000
NYG CB2 CG2 CD2 120.000 3.000
NYG CD1 CG2 CD2 120.000 3.000
NYG CG2 CD1 HD1 120.000 3.000
NYG CG2 CD1 CE1 120.000 3.000
NYG HD1 CD1 CE1 120.000 3.000
NYG CD1 CE1 HE1 120.000 3.000
NYG CD1 CE1 CZ 120.000 3.000
NYG HE1 CE1 CZ 120.000 3.000
NYG CE1 CZ OH 120.000 3.000
NYG CE1 CZ CE2 120.000 3.000
NYG OH CZ CE2 120.000 3.000
NYG CZ OH HOH 109.470 3.000
NYG CZ CE2 HE2 120.000 3.000
NYG CZ CE2 CD2 120.000 3.000
NYG HE2 CE2 CD2 120.000 3.000
NYG CE2 CD2 HD2 120.000 3.000
NYG CE2 CD2 CG2 120.000 3.000
NYG HD2 CD2 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
NYG var_1 OXT C CA3 N3 -178.996 20.000 3
NYG var_2 C CA3 N3 C2 -90.654 20.000 1
NYG CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
NYG CONST_2 N3 C2 CA2 CB2 180.000 0.000 0
NYG CONST_3 C2 CA2 N2 C1 0.000 0.000 0
NYG CONST_4 CA2 N2 C1 CA1 180.000 0.000 0
NYG CONST_5 N2 C1 N3 CA3 180.000 0.000 0
NYG var_3 N2 C1 CA1 CB1 26.421 20.000 1
NYG var_4 C1 CA1 N HN1 -108.242 20.000 1
NYG var_5 C1 CA1 CB1 CG1 60.250 20.000 3
NYG var_6 CA1 CB1 CG1 OD1 31.270 20.000 3
NYG CONST_6 CB1 CG1 ND1 HD11 0.000 0.000 0
NYG CONST_7 C2 CA2 CB2 CG2 178.525 0.000 0
NYG var_7 CA2 CB2 CG2 CD1 91.705 20.000 1
NYG CONST_8 CB2 CG2 CD2 CE2 180.000 0.000 0
NYG CONST_9 CB2 CG2 CD1 CE1 180.000 0.000 0
NYG CONST_10 CG2 CD1 CE1 CZ 0.000 0.000 0
NYG CONST_11 CD1 CE1 CZ CE2 0.000 0.000 0
NYG var_8 CE1 CZ OH HOH 154.131 20.000 1
NYG CONST_12 CE1 CZ CE2 CD2 0.000 0.000 0
NYG CONST_13 CZ CE2 CD2 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
NYG chir_01 CA1 CB1 N C1 positiv
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
NYG plan-1 CG1 0.020
NYG plan-1 OD1 0.020
NYG plan-1 ND1 0.020
NYG plan-1 CB1 0.020
NYG plan-1 HD12 0.020
NYG plan-1 HD11 0.020
NYG plan-2 ND1 0.020
NYG plan-2 CG1 0.020
NYG plan-2 HD11 0.020
NYG plan-2 HD12 0.020
NYG plan-3 N 0.020
NYG plan-3 CA1 0.020
NYG plan-3 HN1 0.020
NYG plan-3 HN2 0.020
NYG plan-4 C1 0.020
NYG plan-4 CA1 0.020
NYG plan-4 N3 0.020
NYG plan-4 N2 0.020
NYG plan-4 CA2 0.020
NYG plan-4 C2 0.020
NYG plan-4 CA3 0.020
NYG plan-4 CB2 0.020
NYG plan-4 O2 0.020
NYG plan-4 CG2 0.020
NYG plan-4 HB2 0.020
NYG plan-5 C 0.020
NYG plan-5 CA3 0.020
NYG plan-5 O 0.020
NYG plan-5 OXT 0.020
NYG plan-6 CG2 0.020
NYG plan-6 CB2 0.020
NYG plan-6 CD2 0.020
NYG plan-6 CD1 0.020
NYG plan-6 CE2 0.020
NYG plan-6 CZ 0.020
NYG plan-6 CE1 0.020
NYG plan-6 HD2 0.020
NYG plan-6 HE2 0.020
NYG plan-6 OH 0.020
NYG plan-6 HE1 0.020
NYG plan-6 HD1 0.020
NYG plan-6 HB2 0.020
# ------------------------------------------------------
|
