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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
ZRA ZRA 'BENZOYL-ARGININE-ALANINE-METHYL KETO' non-polymer 56 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZRA
#
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
ZRA OT O O 0.000 0.000 0.000 0.000
ZRA CT C C 0.000 0.332 1.008 0.576
ZRA CM C CH3 0.000 1.552 1.768 0.124
ZRA HM3 H H 0.000 1.273 2.751 -0.158
ZRA HM2 H H 0.000 2.254 1.816 0.916
ZRA HM1 H H 0.000 1.990 1.276 -0.705
ZRA CA2 C CH1 0.000 -0.475 1.507 1.747
ZRA HA2 H H 0.000 -0.403 2.603 1.801
ZRA CB2 C CH3 0.000 0.070 0.896 3.039
ZRA HB23 H H 0.000 1.084 1.177 3.164
ZRA HB22 H H 0.000 -0.496 1.245 3.863
ZRA HB21 H H 0.000 0.002 -0.160 2.987
ZRA N2 N NH1 0.000 -1.877 1.118 1.576
ZRA HN2 H H 0.000 -2.108 0.273 1.074
ZRA C C C 0.000 -2.856 1.886 2.087
ZRA O O O 0.000 -2.579 2.902 2.690
ZRA CA1 C CH1 0.000 -4.298 1.486 1.911
ZRA HA1 H H 0.000 -4.928 2.387 1.880
ZRA CB1 C CH2 0.000 -4.729 0.603 3.083
ZRA HB11 H H 0.000 -4.615 1.157 4.017
ZRA HB12 H H 0.000 -4.103 -0.291 3.114
ZRA CG C CH2 0.000 -6.193 0.196 2.905
ZRA HG1 H H 0.000 -6.305 -0.358 1.971
ZRA HG2 H H 0.000 -6.817 1.092 2.873
ZRA CD C CH2 0.000 -6.624 -0.686 4.078
ZRA HD1 H H 0.000 -6.511 -0.131 5.011
ZRA HD2 H H 0.000 -5.998 -1.580 4.109
ZRA NE N NH1 0.000 -8.030 -1.077 3.907
ZRA HE H H 0.000 -8.639 -0.818 3.144
ZRA CZ C CH1 0.000 -8.378 -1.918 5.059
ZRA HZ H H 0.000 -7.781 -1.612 5.929
ZRA NH2 N NH2 0.000 -8.095 -3.324 4.742
ZRA HH22 H H 0.000 -7.434 -3.851 5.301
ZRA HH21 H H 0.000 -8.560 -3.776 3.964
ZRA NH1 N NH2 0.000 -9.806 -1.762 5.365
ZRA HH12 H H 0.000 -10.384 -1.143 4.808
ZRA HH11 H H 0.000 -10.224 -2.272 6.134
ZRA N1 N NH1 0.000 -4.450 0.741 0.658
ZRA HN1 H H 0.000 -4.347 -0.263 0.652
ZRA C1 C C 0.000 -4.726 1.397 -0.485
ZRA O1 O O 0.000 -4.851 2.606 -0.478
ZRA O2 O O2 0.000 -4.864 0.713 -1.637
ZRA C2 C CH2 0.000 -5.162 1.419 -2.869
ZRA H21 H H 0.000 -4.364 2.135 -3.080
ZRA H22 H H 0.000 -6.109 1.953 -2.763
ZRA C3 C CR6 0.000 -5.266 0.431 -4.002
ZRA C8 C CR16 0.000 -4.143 0.106 -4.739
ZRA H8 H H 0.000 -3.190 0.564 -4.504
ZRA C7 C CR16 0.000 -4.236 -0.804 -5.776
ZRA H7 H H 0.000 -3.355 -1.064 -6.349
ZRA C6 C CR16 0.000 -5.455 -1.381 -6.081
ZRA H6 H H 0.000 -5.529 -2.092 -6.895
ZRA C5 C CR16 0.000 -6.579 -1.051 -5.348
ZRA H5 H H 0.000 -7.534 -1.502 -5.588
ZRA C4 C CR16 0.000 -6.484 -0.145 -4.308
ZRA H4 H H 0.000 -7.365 0.114 -3.734
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
ZRA OT n/a CT START
ZRA CT OT CA2 .
ZRA CM CT HM1 .
ZRA HM3 CM . .
ZRA HM2 CM . .
ZRA HM1 CM . .
ZRA CA2 CT N2 .
ZRA HA2 CA2 . .
ZRA CB2 CA2 HB21 .
ZRA HB23 CB2 . .
ZRA HB22 CB2 . .
ZRA HB21 CB2 . .
ZRA N2 CA2 C .
ZRA HN2 N2 . .
ZRA C N2 CA1 .
ZRA O C . .
ZRA CA1 C N1 .
ZRA HA1 CA1 . .
ZRA CB1 CA1 CG .
ZRA HB11 CB1 . .
ZRA HB12 CB1 . .
ZRA CG CB1 CD .
ZRA HG1 CG . .
ZRA HG2 CG . .
ZRA CD CG NE .
ZRA HD1 CD . .
ZRA HD2 CD . .
ZRA NE CD CZ .
ZRA HE NE . .
ZRA CZ NE NH1 .
ZRA HZ CZ . .
ZRA NH2 CZ HH21 .
ZRA HH22 NH2 . .
ZRA HH21 NH2 . .
ZRA NH1 CZ HH11 .
ZRA HH12 NH1 . .
ZRA HH11 NH1 . .
ZRA N1 CA1 C1 .
ZRA HN1 N1 . .
ZRA C1 N1 O2 .
ZRA O1 C1 . .
ZRA O2 C1 C2 .
ZRA C2 O2 C3 .
ZRA H21 C2 . .
ZRA H22 C2 . .
ZRA C3 C2 C8 .
ZRA C8 C3 C7 .
ZRA H8 C8 . .
ZRA C7 C8 C6 .
ZRA H7 C7 . .
ZRA C6 C7 C5 .
ZRA H6 C6 . .
ZRA C5 C6 C4 .
ZRA H5 C5 . .
ZRA C4 C5 H4 .
ZRA H4 C4 . END
ZRA C3 C4 . 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
ZRA C1 N1 single 1.330 0.020
ZRA O1 C1 double 1.220 0.020
ZRA O2 C1 single 1.454 0.020
ZRA C3 C2 single 1.511 0.020
ZRA C2 O2 single 1.426 0.020
ZRA H21 C2 single 1.092 0.020
ZRA H22 C2 single 1.092 0.020
ZRA C3 C4 double 1.390 0.020
ZRA C8 C3 single 1.390 0.020
ZRA C4 C5 single 1.390 0.020
ZRA H4 C4 single 1.083 0.020
ZRA C5 C6 double 1.390 0.020
ZRA H5 C5 single 1.083 0.020
ZRA C6 C7 single 1.390 0.020
ZRA H6 C6 single 1.083 0.020
ZRA C7 C8 double 1.390 0.020
ZRA H7 C7 single 1.083 0.020
ZRA H8 C8 single 1.083 0.020
ZRA CB1 CA1 single 1.524 0.020
ZRA CA1 C single 1.500 0.020
ZRA N1 CA1 single 1.450 0.020
ZRA HA1 CA1 single 1.099 0.020
ZRA CG CB1 single 1.524 0.020
ZRA HB11 CB1 single 1.092 0.020
ZRA HB12 CB1 single 1.092 0.020
ZRA CD CG single 1.524 0.020
ZRA HG1 CG single 1.092 0.020
ZRA HG2 CG single 1.092 0.020
ZRA NE CD single 1.450 0.020
ZRA HD1 CD single 1.092 0.020
ZRA HD2 CD single 1.092 0.020
ZRA CZ NE single 1.450 0.020
ZRA HE NE single 1.010 0.020
ZRA NH1 CZ single 1.450 0.020
ZRA NH2 CZ single 1.450 0.020
ZRA HZ CZ single 1.099 0.020
ZRA HH11 NH1 single 1.010 0.020
ZRA HH12 NH1 single 1.010 0.020
ZRA HH21 NH2 single 1.010 0.020
ZRA HH22 NH2 single 1.010 0.020
ZRA C N2 single 1.330 0.020
ZRA O C double 1.220 0.020
ZRA CB2 CA2 single 1.524 0.020
ZRA CA2 CT single 1.500 0.020
ZRA N2 CA2 single 1.450 0.020
ZRA HA2 CA2 single 1.099 0.020
ZRA HB21 CB2 single 1.059 0.020
ZRA HB22 CB2 single 1.059 0.020
ZRA HB23 CB2 single 1.059 0.020
ZRA CM CT single 1.500 0.020
ZRA CT OT double 1.220 0.020
ZRA HM1 CM single 1.059 0.020
ZRA HM2 CM single 1.059 0.020
ZRA HM3 CM single 1.059 0.020
ZRA HN1 N1 single 1.010 0.020
ZRA HN2 N2 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
ZRA OT CT CM 123.000 3.000
ZRA OT CT CA2 120.500 3.000
ZRA CM CT CA2 120.000 3.000
ZRA CT CM HM3 109.470 3.000
ZRA CT CM HM2 109.470 3.000
ZRA CT CM HM1 109.470 3.000
ZRA HM3 CM HM2 109.470 3.000
ZRA HM3 CM HM1 109.470 3.000
ZRA HM2 CM HM1 109.470 3.000
ZRA CT CA2 HA2 108.810 3.000
ZRA CT CA2 CB2 109.470 3.000
ZRA CT CA2 N2 111.600 3.000
ZRA HA2 CA2 CB2 108.340 3.000
ZRA HA2 CA2 N2 108.550 3.000
ZRA CB2 CA2 N2 110.000 3.000
ZRA CA2 CB2 HB23 109.470 3.000
ZRA CA2 CB2 HB22 109.470 3.000
ZRA CA2 CB2 HB21 109.470 3.000
ZRA HB23 CB2 HB22 109.470 3.000
ZRA HB23 CB2 HB21 109.470 3.000
ZRA HB22 CB2 HB21 109.470 3.000
ZRA CA2 N2 HN2 118.500 3.000
ZRA CA2 N2 C 121.500 3.000
ZRA HN2 N2 C 120.000 3.000
ZRA N2 C O 123.000 3.000
ZRA N2 C CA1 116.500 3.000
ZRA O C CA1 120.500 3.000
ZRA C CA1 HA1 108.810 3.000
ZRA C CA1 CB1 109.470 3.000
ZRA C CA1 N1 111.600 3.000
ZRA HA1 CA1 CB1 108.340 3.000
ZRA HA1 CA1 N1 108.550 3.000
ZRA CB1 CA1 N1 110.000 3.000
ZRA CA1 CB1 HB11 109.470 3.000
ZRA CA1 CB1 HB12 109.470 3.000
ZRA CA1 CB1 CG 111.000 3.000
ZRA HB11 CB1 HB12 107.900 3.000
ZRA HB11 CB1 CG 109.470 3.000
ZRA HB12 CB1 CG 109.470 3.000
ZRA CB1 CG HG1 109.470 3.000
ZRA CB1 CG HG2 109.470 3.000
ZRA CB1 CG CD 111.000 3.000
ZRA HG1 CG HG2 107.900 3.000
ZRA HG1 CG CD 109.470 3.000
ZRA HG2 CG CD 109.470 3.000
ZRA CG CD HD1 109.470 3.000
ZRA CG CD HD2 109.470 3.000
ZRA CG CD NE 112.000 3.000
ZRA HD1 CD HD2 107.900 3.000
ZRA HD1 CD NE 109.470 3.000
ZRA HD2 CD NE 109.470 3.000
ZRA CD NE HE 118.500 3.000
ZRA CD NE CZ 120.000 3.000
ZRA HE NE CZ 118.500 3.000
ZRA NE CZ HZ 108.550 3.000
ZRA NE CZ NH2 109.500 3.000
ZRA NE CZ NH1 109.500 3.000
ZRA HZ CZ NH2 109.470 3.000
ZRA HZ CZ NH1 109.470 3.000
ZRA NH2 CZ NH1 109.470 3.000
ZRA CZ NH2 HH22 120.000 3.000
ZRA CZ NH2 HH21 120.000 3.000
ZRA HH22 NH2 HH21 120.000 3.000
ZRA CZ NH1 HH12 120.000 3.000
ZRA CZ NH1 HH11 120.000 3.000
ZRA HH12 NH1 HH11 120.000 3.000
ZRA CA1 N1 HN1 118.500 3.000
ZRA CA1 N1 C1 121.500 3.000
ZRA HN1 N1 C1 120.000 3.000
ZRA N1 C1 O1 123.000 3.000
ZRA N1 C1 O2 118.000 3.000
ZRA O1 C1 O2 119.000 3.000
ZRA C1 O2 C2 120.000 3.000
ZRA O2 C2 H21 109.470 3.000
ZRA O2 C2 H22 109.470 3.000
ZRA O2 C2 C3 109.470 3.000
ZRA H21 C2 H22 107.900 3.000
ZRA H21 C2 C3 109.470 3.000
ZRA H22 C2 C3 109.470 3.000
ZRA C2 C3 C8 120.000 3.000
ZRA C2 C3 C4 120.000 3.000
ZRA C8 C3 C4 120.000 3.000
ZRA C3 C8 H8 120.000 3.000
ZRA C3 C8 C7 120.000 3.000
ZRA H8 C8 C7 120.000 3.000
ZRA C8 C7 H7 120.000 3.000
ZRA C8 C7 C6 120.000 3.000
ZRA H7 C7 C6 120.000 3.000
ZRA C7 C6 H6 120.000 3.000
ZRA C7 C6 C5 120.000 3.000
ZRA H6 C6 C5 120.000 3.000
ZRA C6 C5 H5 120.000 3.000
ZRA C6 C5 C4 120.000 3.000
ZRA H5 C5 C4 120.000 3.000
ZRA C5 C4 H4 120.000 3.000
ZRA C5 C4 C3 120.000 3.000
ZRA H4 C4 C3 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
ZRA var_1 OT CT CM HM1 -0.009 20.000 1
ZRA var_2 OT CT CA2 N2 -29.986 20.000 3
ZRA var_3 CT CA2 CB2 HB21 -59.976 20.000 3
ZRA var_4 CT CA2 N2 C -150.036 20.000 3
ZRA CONST_1 CA2 N2 C CA1 180.000 0.000 0
ZRA var_5 N2 C CA1 N1 -29.970 20.000 3
ZRA var_6 C CA1 CB1 CG 179.983 20.000 3
ZRA var_7 CA1 CB1 CG CD -179.966 20.000 3
ZRA var_8 CB1 CG CD NE -179.984 20.000 3
ZRA var_9 CG CD NE CZ 179.968 20.000 3
ZRA var_10 CD NE CZ NH1 149.992 20.000 3
ZRA var_11 NE CZ NH2 HH21 -59.954 20.000 1
ZRA var_12 NE CZ NH1 HH11 179.952 20.000 1
ZRA var_13 C CA1 N1 C1 -89.983 20.000 3
ZRA CONST_2 CA1 N1 C1 O2 180.000 0.000 0
ZRA var_14 N1 C1 O2 C2 -179.979 20.000 1
ZRA var_15 C1 O2 C2 C3 -179.980 20.000 1
ZRA var_16 O2 C2 C3 C8 -90.360 20.000 2
ZRA CONST_3 C2 C3 C4 C5 180.000 0.000 0
ZRA CONST_4 C2 C3 C8 C7 180.000 0.000 0
ZRA CONST_5 C3 C8 C7 C6 0.000 0.000 0
ZRA CONST_6 C8 C7 C6 C5 0.000 0.000 0
ZRA CONST_7 C7 C6 C5 C4 0.000 0.000 0
ZRA CONST_8 C6 C5 C4 C3 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
ZRA chir_01 CA1 CB1 C N1 negativ
ZRA chir_02 CZ NE NH1 NH2 negativ
ZRA chir_03 CA2 CB2 CT N2 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
ZRA plan-1 C1 0.020
ZRA plan-1 N1 0.020
ZRA plan-1 O1 0.020
ZRA plan-1 O2 0.020
ZRA plan-1 HN1 0.020
ZRA plan-2 C3 0.020
ZRA plan-2 C2 0.020
ZRA plan-2 C4 0.020
ZRA plan-2 C8 0.020
ZRA plan-2 C5 0.020
ZRA plan-2 C6 0.020
ZRA plan-2 C7 0.020
ZRA plan-2 H4 0.020
ZRA plan-2 H5 0.020
ZRA plan-2 H6 0.020
ZRA plan-2 H7 0.020
ZRA plan-2 H8 0.020
ZRA plan-3 NE 0.020
ZRA plan-3 CD 0.020
ZRA plan-3 CZ 0.020
ZRA plan-3 HE 0.020
ZRA plan-4 NH1 0.020
ZRA plan-4 CZ 0.020
ZRA plan-4 HH11 0.020
ZRA plan-4 HH12 0.020
ZRA plan-5 NH2 0.020
ZRA plan-5 CZ 0.020
ZRA plan-5 HH21 0.020
ZRA plan-5 HH22 0.020
ZRA plan-6 C 0.020
ZRA plan-6 CA1 0.020
ZRA plan-6 N2 0.020
ZRA plan-6 O 0.020
ZRA plan-6 HN2 0.020
ZRA plan-7 CT 0.020
ZRA plan-7 CA2 0.020
ZRA plan-7 CM 0.020
ZRA plan-7 OT 0.020
ZRA plan-8 N1 0.020
ZRA plan-8 C1 0.020
ZRA plan-8 CA1 0.020
ZRA plan-8 HN1 0.020
ZRA plan-9 N2 0.020
ZRA plan-9 C 0.020
ZRA plan-9 CA2 0.020
ZRA plan-9 HN2 0.020
# ------------------------------------------------------
|
