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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
NRP NRP '"{4-[(4-hydroxyphenyl)methylidene]-2' non-polymer 42 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NRP
#
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
NRP OXT O OC -0.500 0.000 0.000 0.000
NRP C C C 0.000 -1.220 -0.207 0.184
NRP O O OC -0.500 -1.618 -0.669 1.276
NRP CA3 C CH2 0.000 -2.209 0.096 -0.912
NRP HA3 H H 0.000 -1.969 -0.502 -1.793
NRP HA3A H H 0.000 -2.155 1.156 -1.167
NRP N3 N NR5 0.000 -3.562 -0.230 -0.452
NRP C1 C CR5 0.000 -4.426 0.627 0.193
NRP CA1 C C 0.000 -4.119 2.028 0.528
NRP CB1 C CH2 0.000 -5.146 2.877 1.231
NRP HB1 H H 0.000 -4.641 3.629 1.840
NRP HB1A H H 0.000 -5.762 2.244 1.873
NRP CG1 C CH1 0.000 -6.033 3.570 0.194
NRP HG1 H H 0.000 -6.460 2.818 -0.484
NRP CD4 C CH3 0.000 -5.193 4.563 -0.611
NRP HD4B H H 0.000 -4.466 4.038 -1.175
NRP HD4A H H 0.000 -5.822 5.108 -1.267
NRP HD4 H H 0.000 -4.708 5.235 0.050
NRP CD3 C CH3 0.000 -7.164 4.316 0.905
NRP HD3B H H 0.000 -7.777 4.796 0.188
NRP HD3A H H 0.000 -7.746 3.628 1.463
NRP HD3 H H 0.000 -6.753 5.041 1.559
NRP N N N 0.000 -2.968 2.531 0.217
NRP HN H H 0.000 -2.758 3.443 0.430
NRP C2 C CR5 0.000 -4.181 -1.424 -0.586
NRP O2 O O 0.000 -3.735 -2.432 -1.103
NRP CA2 C CR5 0.000 -5.510 -1.247 0.025
NRP N2 N NRD5 0.000 -5.557 0.030 0.464
NRP CB2 C C1 0.000 -6.509 -2.199 0.128
NRP HB2 H H 0.000 -7.487 -1.917 0.483
NRP CG2 C CR6 0.000 -6.239 -3.587 -0.244
NRP CD1 C CR16 0.000 -5.002 -4.172 0.066
NRP HD1 H H 0.000 -4.241 -3.595 0.578
NRP CE1 C CR16 0.000 -4.759 -5.471 -0.279
NRP HE1 H H 0.000 -3.804 -5.924 -0.040
NRP CD2 C CR16 0.000 -7.217 -4.340 -0.912
NRP HD2 H H 0.000 -8.173 -3.893 -1.158
NRP CE2 C CR16 0.000 -6.961 -5.638 -1.252
NRP HE2 H H 0.000 -7.714 -6.221 -1.768
NRP CZ C CR6 0.000 -5.733 -6.213 -0.937
NRP OH O OH1 0.000 -5.485 -7.503 -1.277
NRP HOH H H 0.000 -5.090 -7.533 -2.159
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
NRP OXT n/a C START
NRP C OXT CA3 .
NRP O C . .
NRP CA3 C N3 .
NRP HA3 CA3 . .
NRP HA3A CA3 . .
NRP N3 CA3 C2 .
NRP C1 N3 CA1 .
NRP CA1 C1 N .
NRP CB1 CA1 CG1 .
NRP HB1 CB1 . .
NRP HB1A CB1 . .
NRP CG1 CB1 CD3 .
NRP HG1 CG1 . .
NRP CD4 CG1 HD4 .
NRP HD4B CD4 . .
NRP HD4A CD4 . .
NRP HD4 CD4 . .
NRP CD3 CG1 HD3 .
NRP HD3B CD3 . .
NRP HD3A CD3 . .
NRP HD3 CD3 . .
NRP N CA1 HN .
NRP HN N . .
NRP C2 N3 CA2 .
NRP O2 C2 . .
NRP CA2 C2 CB2 .
NRP N2 CA2 . .
NRP CB2 CA2 CG2 .
NRP HB2 CB2 . .
NRP CG2 CB2 CD2 .
NRP CD1 CG2 CE1 .
NRP HD1 CD1 . .
NRP CE1 CD1 HE1 .
NRP HE1 CE1 . .
NRP CD2 CG2 CE2 .
NRP HD2 CD2 . .
NRP CE2 CD2 CZ .
NRP HE2 CE2 . .
NRP CZ CE2 OH .
NRP OH CZ HOH .
NRP HOH OH . END
NRP C1 N2 . ADD
NRP CZ CE1 . 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
NRP C OXT deloc 1.250 0.020
NRP N CA1 double 1.260 0.020
NRP HN N single 0.954 0.020
NRP O C deloc 1.250 0.020
NRP CA1 C1 single 1.490 0.020
NRP C1 N2 double 1.350 0.020
NRP CA2 C2 single 1.490 0.020
NRP O2 C2 double 1.285 0.020
NRP C1 N3 single 1.337 0.020
NRP C2 N3 single 1.337 0.020
NRP OH CZ single 1.362 0.020
NRP HOH OH single 0.967 0.020
NRP CZ CE2 single 1.390 0.020
NRP CB1 CA1 single 1.510 0.020
NRP N2 CA2 single 1.350 0.020
NRP CB2 CA2 double 1.483 0.020
NRP CA3 C single 1.510 0.020
NRP N3 CA3 single 1.462 0.020
NRP HA3 CA3 single 1.092 0.020
NRP HA3A CA3 single 1.092 0.020
NRP CG1 CB1 single 1.524 0.020
NRP HB1 CB1 single 1.092 0.020
NRP HB1A CB1 single 1.092 0.020
NRP HB2 CB2 single 1.077 0.020
NRP CD1 CG2 double 1.390 0.020
NRP HD1 CD1 single 1.083 0.020
NRP HD2 CD2 single 1.083 0.020
NRP HD3 CD3 single 1.059 0.020
NRP HD3A CD3 single 1.059 0.020
NRP HD3B CD3 single 1.059 0.020
NRP HD4 CD4 single 1.059 0.020
NRP HD4A CD4 single 1.059 0.020
NRP HD4B CD4 single 1.059 0.020
NRP CZ CE1 double 1.390 0.020
NRP CE1 CD1 single 1.390 0.020
NRP HE1 CE1 single 1.083 0.020
NRP CE2 CD2 double 1.390 0.020
NRP HE2 CE2 single 1.083 0.020
NRP CD3 CG1 single 1.524 0.020
NRP CD4 CG1 single 1.524 0.020
NRP HG1 CG1 single 1.099 0.020
NRP CG2 CB2 single 1.480 0.020
NRP CD2 CG2 single 1.390 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
NRP OXT C O 123.000 3.000
NRP OXT C CA3 118.500 3.000
NRP O C CA3 118.500 3.000
NRP C CA3 HA3 109.470 3.000
NRP C CA3 HA3A 109.470 3.000
NRP C CA3 N3 109.500 3.000
NRP HA3 CA3 HA3A 107.900 3.000
NRP HA3 CA3 N3 109.500 3.000
NRP HA3A CA3 N3 109.500 3.000
NRP CA3 N3 C1 126.000 3.000
NRP CA3 N3 C2 126.000 3.000
NRP C1 N3 C2 108.000 3.000
NRP N3 C1 CA1 126.000 3.000
NRP N3 C1 N2 108.000 3.000
NRP CA1 C1 N2 126.000 3.000
NRP C1 CA1 CB1 116.500 3.000
NRP C1 CA1 N 120.000 3.000
NRP CB1 CA1 N 116.500 3.000
NRP CA1 CB1 HB1 109.470 3.000
NRP CA1 CB1 HB1A 109.470 3.000
NRP CA1 CB1 CG1 109.470 3.000
NRP HB1 CB1 HB1A 107.900 3.000
NRP HB1 CB1 CG1 109.470 3.000
NRP HB1A CB1 CG1 109.470 3.000
NRP CB1 CG1 HG1 108.340 3.000
NRP CB1 CG1 CD4 111.000 3.000
NRP CB1 CG1 CD3 111.000 3.000
NRP HG1 CG1 CD4 108.340 3.000
NRP HG1 CG1 CD3 108.340 3.000
NRP CD4 CG1 CD3 111.000 3.000
NRP CG1 CD4 HD4B 109.470 3.000
NRP CG1 CD4 HD4A 109.470 3.000
NRP CG1 CD4 HD4 109.470 3.000
NRP HD4B CD4 HD4A 109.470 3.000
NRP HD4B CD4 HD4 109.470 3.000
NRP HD4A CD4 HD4 109.470 3.000
NRP CG1 CD3 HD3B 109.470 3.000
NRP CG1 CD3 HD3A 109.470 3.000
NRP CG1 CD3 HD3 109.470 3.000
NRP HD3B CD3 HD3A 109.470 3.000
NRP HD3B CD3 HD3 109.470 3.000
NRP HD3A CD3 HD3 109.470 3.000
NRP CA1 N HN 120.000 3.000
NRP N3 C2 O2 108.000 3.000
NRP N3 C2 CA2 108.000 3.000
NRP O2 C2 CA2 108.000 3.000
NRP C2 CA2 N2 108.000 3.000
NRP C2 CA2 CB2 117.000 3.000
NRP N2 CA2 CB2 108.000 3.000
NRP CA2 N2 C1 108.000 3.000
NRP CA2 CB2 HB2 120.000 3.000
NRP CA2 CB2 CG2 120.000 3.000
NRP HB2 CB2 CG2 120.000 3.000
NRP CB2 CG2 CD1 120.000 3.000
NRP CB2 CG2 CD2 120.000 3.000
NRP CD1 CG2 CD2 120.000 3.000
NRP CG2 CD1 HD1 120.000 3.000
NRP CG2 CD1 CE1 120.000 3.000
NRP HD1 CD1 CE1 120.000 3.000
NRP CD1 CE1 HE1 120.000 3.000
NRP CD1 CE1 CZ 120.000 3.000
NRP HE1 CE1 CZ 120.000 3.000
NRP CG2 CD2 HD2 120.000 3.000
NRP CG2 CD2 CE2 120.000 3.000
NRP HD2 CD2 CE2 120.000 3.000
NRP CD2 CE2 HE2 120.000 3.000
NRP CD2 CE2 CZ 120.000 3.000
NRP HE2 CE2 CZ 120.000 3.000
NRP CE2 CZ OH 120.000 3.000
NRP CE2 CZ CE1 120.000 3.000
NRP OH CZ CE1 120.000 3.000
NRP CZ OH HOH 109.470 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
NRP var_1 OXT C CA3 N3 -179.993 20.000 3
NRP var_2 C CA3 N3 C2 -90.007 20.000 1
NRP CONST_1 CA3 N3 C1 CA1 0.000 0.000 0
NRP CONST_2 N3 C1 N2 CA2 0.000 0.000 0
NRP var_3 N3 C1 CA1 N -0.203 20.000 1
NRP var_4 C1 CA1 CB1 CG1 -89.244 20.000 3
NRP var_5 CA1 CB1 CG1 CD3 174.211 20.000 3
NRP var_6 CB1 CG1 CD4 HD4 -54.795 20.000 3
NRP var_7 CB1 CG1 CD3 HD3 59.979 20.000 3
NRP CONST_3 C1 CA1 N HN 180.000 0.000 0
NRP CONST_4 CA3 N3 C2 CA2 180.000 0.000 0
NRP CONST_5 N3 C2 CA2 CB2 180.000 0.000 0
NRP CONST_6 C2 CA2 N2 C1 0.000 0.000 0
NRP CONST_7 C2 CA2 CB2 CG2 7.867 0.000 0
NRP var_8 CA2 CB2 CG2 CD2 -141.428 20.000 1
NRP CONST_8 CB2 CG2 CD1 CE1 180.000 0.000 0
NRP CONST_9 CG2 CD1 CE1 CZ 0.000 0.000 0
NRP CONST_10 CB2 CG2 CD2 CE2 180.000 0.000 0
NRP CONST_11 CG2 CD2 CE2 CZ 0.000 0.000 0
NRP CONST_12 CD2 CE2 CZ OH 180.000 0.000 0
NRP CONST_13 CE2 CZ CE1 CD1 0.000 0.000 0
NRP var_9 CE2 CZ OH HOH 90.042 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
NRP chir_01 CG1 CB1 CD3 CD4 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
NRP plan-1 C 0.020
NRP plan-1 O 0.020
NRP plan-1 OXT 0.020
NRP plan-1 CA3 0.020
NRP plan-2 N 0.020
NRP plan-2 CA1 0.020
NRP plan-2 HN 0.020
NRP plan-2 C1 0.020
NRP plan-2 CB1 0.020
NRP plan-3 C1 0.020
NRP plan-3 N2 0.020
NRP plan-3 N3 0.020
NRP plan-3 CA1 0.020
NRP plan-3 C2 0.020
NRP plan-3 CA2 0.020
NRP plan-3 O2 0.020
NRP plan-3 CA3 0.020
NRP plan-3 CB2 0.020
NRP plan-3 CG2 0.020
NRP plan-3 HB2 0.020
NRP plan-4 CZ 0.020
NRP plan-4 OH 0.020
NRP plan-4 CE1 0.020
NRP plan-4 CE2 0.020
NRP plan-4 CD1 0.020
NRP plan-4 CD2 0.020
NRP plan-4 CG2 0.020
NRP plan-4 HD1 0.020
NRP plan-4 HD2 0.020
NRP plan-4 HE1 0.020
NRP plan-4 HE2 0.020
NRP plan-4 CB2 0.020
NRP plan-4 HB2 0.020
# ------------------------------------------------------
|
