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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
REZ REZ '(2R)-2-AMINO-7-{[(1R)-1-CARBOXYETHYL' non-polymer 33 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_REZ
#
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
REZ OXT O OC -0.500 0.000 0.000 0.000
REZ C C C 0.000 -1.152 -0.454 -0.182
REZ O O OC -0.500 -1.377 -1.547 -0.746
REZ CA C CH1 0.000 -2.187 0.505 0.347
REZ HA H H 0.000 -1.761 1.079 1.182
REZ CB C CH3 0.000 -2.672 1.461 -0.729
REZ HBC3 H H 0.000 -2.441 2.455 -0.447
REZ HBC2 H H 0.000 -2.192 1.233 -1.645
REZ HBC1 H H 0.000 -3.719 1.360 -0.843
REZ N N NH1 0.000 -3.302 -0.280 0.823
REZ H H H 0.000 -3.518 -1.145 0.349
REZ C1 C C 0.000 -4.092 0.097 1.900
REZ O1 O O 0.000 -3.942 1.120 2.563
REZ CA1 C CH2 0.000 -5.171 -0.933 2.190
REZ HA11 H H 0.000 -4.668 -1.881 2.395
REZ HA12 H H 0.000 -5.776 -1.032 1.286
REZ CB1 C CH2 0.000 -6.072 -0.567 3.369
REZ HB11 H H 0.000 -6.590 0.362 3.121
REZ HB12 H H 0.000 -5.435 -0.406 4.241
REZ CG1 C CH2 0.000 -7.100 -1.661 3.680
REZ HG11 H H 0.000 -6.568 -2.578 3.939
REZ HG12 H H 0.000 -7.707 -1.833 2.788
REZ CD1 C CH2 0.000 -8.008 -1.246 4.846
REZ HD11 H H 0.000 -8.460 -0.292 4.568
REZ HD12 H H 0.000 -7.358 -1.101 5.712
REZ CE1 C CH1 0.000 -9.112 -2.255 5.198
REZ HE1 H H 0.000 -9.699 -1.837 6.027
REZ NZ1 N NH2 0.000 -10.025 -2.503 4.081
REZ HZ12 H H 0.000 -9.903 -2.012 3.205
REZ HZ11 H H 0.000 -10.782 -3.167 4.181
REZ CZ1 C C 0.000 -8.549 -3.590 5.652
REZ OH1 O OC -0.500 -7.838 -3.474 6.675
REZ OH2 O OC -0.500 -8.754 -4.691 5.095
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
REZ OXT n/a C START
REZ C OXT CA .
REZ O C . .
REZ CA C N .
REZ HA CA . .
REZ CB CA HBC1 .
REZ HBC3 CB . .
REZ HBC2 CB . .
REZ HBC1 CB . .
REZ N CA C1 .
REZ H N . .
REZ C1 N CA1 .
REZ O1 C1 . .
REZ CA1 C1 CB1 .
REZ HA11 CA1 . .
REZ HA12 CA1 . .
REZ CB1 CA1 CG1 .
REZ HB11 CB1 . .
REZ HB12 CB1 . .
REZ CG1 CB1 CD1 .
REZ HG11 CG1 . .
REZ HG12 CG1 . .
REZ CD1 CG1 CE1 .
REZ HD11 CD1 . .
REZ HD12 CD1 . .
REZ CE1 CD1 CZ1 .
REZ HE1 CE1 . .
REZ NZ1 CE1 HZ11 .
REZ HZ12 NZ1 . .
REZ HZ11 NZ1 . .
REZ CZ1 CE1 OH2 .
REZ OH1 CZ1 . .
REZ OH2 CZ1 . END
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
REZ CB1 CA1 single 1.524 0.020
REZ CA1 C1 single 1.510 0.020
REZ HA11 CA1 single 1.092 0.020
REZ HA12 CA1 single 1.092 0.020
REZ CG1 CB1 single 1.524 0.020
REZ HB11 CB1 single 1.092 0.020
REZ HB12 CB1 single 1.092 0.020
REZ CD1 CG1 single 1.524 0.020
REZ HG11 CG1 single 1.092 0.020
REZ HG12 CG1 single 1.092 0.020
REZ CE1 CD1 single 1.524 0.020
REZ HD11 CD1 single 1.092 0.020
REZ HD12 CD1 single 1.092 0.020
REZ NZ1 CE1 single 1.450 0.020
REZ CZ1 CE1 single 1.500 0.020
REZ HE1 CE1 single 1.099 0.020
REZ HZ11 NZ1 single 1.010 0.020
REZ HZ12 NZ1 single 1.010 0.020
REZ OH1 CZ1 deloc 1.250 0.020
REZ OH2 CZ1 deloc 1.250 0.020
REZ O1 C1 double 1.220 0.020
REZ C1 N single 1.330 0.020
REZ N CA single 1.450 0.020
REZ H N single 1.010 0.020
REZ CB CA single 1.524 0.020
REZ CA C single 1.500 0.020
REZ HA CA single 1.099 0.020
REZ HBC1 CB single 1.059 0.020
REZ HBC2 CB single 1.059 0.020
REZ HBC3 CB single 1.059 0.020
REZ O C deloc 1.250 0.020
REZ C OXT deloc 1.250 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
REZ OXT C O 123.000 3.000
REZ OXT C CA 118.500 3.000
REZ O C CA 118.500 3.000
REZ C CA HA 108.810 3.000
REZ C CA CB 109.470 3.000
REZ C CA N 111.600 3.000
REZ HA CA CB 108.340 3.000
REZ HA CA N 108.550 3.000
REZ CB CA N 110.000 3.000
REZ CA CB HBC3 109.470 3.000
REZ CA CB HBC2 109.470 3.000
REZ CA CB HBC1 109.470 3.000
REZ HBC3 CB HBC2 109.470 3.000
REZ HBC3 CB HBC1 109.470 3.000
REZ HBC2 CB HBC1 109.470 3.000
REZ CA N H 118.500 3.000
REZ CA N C1 121.500 3.000
REZ H N C1 120.000 3.000
REZ N C1 O1 123.000 3.000
REZ N C1 CA1 116.500 3.000
REZ O1 C1 CA1 120.500 3.000
REZ C1 CA1 HA11 109.470 3.000
REZ C1 CA1 HA12 109.470 3.000
REZ C1 CA1 CB1 109.470 3.000
REZ HA11 CA1 HA12 107.900 3.000
REZ HA11 CA1 CB1 109.470 3.000
REZ HA12 CA1 CB1 109.470 3.000
REZ CA1 CB1 HB11 109.470 3.000
REZ CA1 CB1 HB12 109.470 3.000
REZ CA1 CB1 CG1 111.000 3.000
REZ HB11 CB1 HB12 107.900 3.000
REZ HB11 CB1 CG1 109.470 3.000
REZ HB12 CB1 CG1 109.470 3.000
REZ CB1 CG1 HG11 109.470 3.000
REZ CB1 CG1 HG12 109.470 3.000
REZ CB1 CG1 CD1 111.000 3.000
REZ HG11 CG1 HG12 107.900 3.000
REZ HG11 CG1 CD1 109.470 3.000
REZ HG12 CG1 CD1 109.470 3.000
REZ CG1 CD1 HD11 109.470 3.000
REZ CG1 CD1 HD12 109.470 3.000
REZ CG1 CD1 CE1 111.000 3.000
REZ HD11 CD1 HD12 107.900 3.000
REZ HD11 CD1 CE1 109.470 3.000
REZ HD12 CD1 CE1 109.470 3.000
REZ CD1 CE1 HE1 108.340 3.000
REZ CD1 CE1 NZ1 109.470 3.000
REZ CD1 CE1 CZ1 109.470 3.000
REZ HE1 CE1 NZ1 109.470 3.000
REZ HE1 CE1 CZ1 108.810 3.000
REZ NZ1 CE1 CZ1 109.470 3.000
REZ CE1 NZ1 HZ12 120.000 3.000
REZ CE1 NZ1 HZ11 120.000 3.000
REZ HZ12 NZ1 HZ11 120.000 3.000
REZ CE1 CZ1 OH1 118.500 3.000
REZ CE1 CZ1 OH2 118.500 3.000
REZ OH1 CZ1 OH2 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
REZ var_1 OXT C CA N -147.653 20.000 3
REZ var_2 C CA CB HBC1 121.532 20.000 3
REZ var_3 C CA N C1 147.312 20.000 3
REZ CONST_1 CA N C1 CA1 180.000 0.000 0
REZ var_4 N C1 CA1 CB1 -179.999 20.000 3
REZ var_5 C1 CA1 CB1 CG1 -176.971 20.000 3
REZ var_6 CA1 CB1 CG1 CD1 -178.682 20.000 3
REZ var_7 CB1 CG1 CD1 CE1 177.629 20.000 3
REZ var_8 CG1 CD1 CE1 CZ1 62.407 20.000 3
REZ var_9 CD1 CE1 NZ1 HZ11 178.498 20.000 1
REZ var_10 CD1 CE1 CZ1 OH2 -119.780 20.000 3
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
REZ chir_01 CE1 CD1 NZ1 CZ1 negativ
REZ chir_02 CA N CB C 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
REZ plan-1 NZ1 0.020
REZ plan-1 CE1 0.020
REZ plan-1 HZ11 0.020
REZ plan-1 HZ12 0.020
REZ plan-2 CZ1 0.020
REZ plan-2 CE1 0.020
REZ plan-2 OH1 0.020
REZ plan-2 OH2 0.020
REZ plan-3 C1 0.020
REZ plan-3 CA1 0.020
REZ plan-3 O1 0.020
REZ plan-3 N 0.020
REZ plan-3 H 0.020
REZ plan-4 N 0.020
REZ plan-4 C1 0.020
REZ plan-4 CA 0.020
REZ plan-4 H 0.020
REZ plan-5 C 0.020
REZ plan-5 CA 0.020
REZ plan-5 O 0.020
REZ plan-5 OXT 0.020
# ------------------------------------------------------
|
