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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
PBF PBF 'PARA-(BENZOYL)-PHENYLALANINE ' peptide 34 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBF
#
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
PBF N N NH2 0.000 0.000 0.000 0.000
PBF HN1 H H 0.000 0.210 -0.026 0.986
PBF HN2 H H 0.000 -0.608 -0.692 -0.410
PBF CA C CH1 0.000 0.572 1.032 -0.828
PBF HCA H H 0.000 1.268 0.558 -1.534
PBF CB C CH2 0.000 -0.512 1.755 -1.638
PBF HB2 H H 0.000 -0.981 2.490 -0.981
PBF HB3 H H 0.000 -1.253 1.011 -1.937
PBF CG C CR6 0.000 0.032 2.447 -2.864
PBF CD2 C CR16 0.000 0.092 1.756 -4.064
PBF HD2 H H 0.000 -0.249 0.729 -4.122
PBF CE2 C CR16 0.000 0.595 2.397 -5.197
PBF HE2 H H 0.000 0.647 1.867 -6.140
PBF CZ C CR6 0.000 1.031 3.718 -5.115
PBF CE1 C CR16 0.000 0.965 4.401 -3.900
PBF HE1 H H 0.000 1.305 5.427 -3.837
PBF CD1 C CR16 0.000 0.461 3.762 -2.767
PBF HD1 H H 0.000 0.406 4.287 -1.822
PBF CN1 C C 0.000 1.555 4.385 -6.297
PBF ON2 O O 0.000 0.794 5.012 -7.049
PBF CT C CR6 0.000 3.004 4.354 -6.659
PBF CI2 C CR16 0.000 3.413 5.012 -7.794
PBF HI2 H H 0.000 2.700 5.544 -8.412
PBF CK2 C CR16 0.000 4.765 4.982 -8.132
PBF HK2 H H 0.000 5.113 5.494 -9.022
PBF CL C CR16 0.000 5.671 4.294 -7.325
PBF HCL H H 0.000 6.721 4.271 -7.588
PBF CK1 C CR16 0.000 5.224 3.635 -6.179
PBF HK1 H H 0.000 5.927 3.101 -5.552
PBF CI1 C CR16 0.000 3.870 3.666 -5.842
PBF HI1 H H 0.000 3.510 3.158 -4.956
PBF C C C 0.000 1.353 2.036 0.007
PBF O O OC -0.500 1.014 2.369 1.164
PBF OXT O OC -0.500 2.372 2.502 -0.550
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
PBF N n/a CA START
PBF HN1 N . .
PBF HN2 N . .
PBF CA N C .
PBF HCA CA . .
PBF CB CA CG .
PBF HB2 CB . .
PBF HB3 CB . .
PBF CG CB CD2 .
PBF CD2 CG CE2 .
PBF HD2 CD2 . .
PBF CE2 CD2 CZ .
PBF HE2 CE2 . .
PBF CZ CE2 CN1 .
PBF CE1 CZ CD1 .
PBF HE1 CE1 . .
PBF CD1 CE1 HD1 .
PBF HD1 CD1 . .
PBF CN1 CZ CT .
PBF ON2 CN1 . .
PBF CT CN1 CI2 .
PBF CI2 CT CK2 .
PBF HI2 CI2 . .
PBF CK2 CI2 CL .
PBF HK2 CK2 . .
PBF CL CK2 CK1 .
PBF HCL CL . .
PBF CK1 CL CI1 .
PBF HK1 CK1 . .
PBF CI1 CK1 HI1 .
PBF HI1 CI1 . .
PBF C CA . END
PBF O C . .
PBF OXT C . .
PBF CG CD1 . ADD
PBF CT CI1 . 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
PBF CA N single 1.450 0.020
PBF O C deloc 1.250 0.020
PBF C CA single 1.500 0.020
PBF OXT C deloc 1.250 0.020
PBF CB CA single 1.524 0.020
PBF HCA CA single 1.099 0.020
PBF CG CB single 1.511 0.020
PBF HB2 CB single 1.092 0.020
PBF HB3 CB single 1.092 0.020
PBF CG CD1 double 1.390 0.020
PBF CD2 CG single 1.390 0.020
PBF CD1 CE1 single 1.390 0.020
PBF HD1 CD1 single 1.083 0.020
PBF CE2 CD2 double 1.390 0.020
PBF HD2 CD2 single 1.083 0.020
PBF CE1 CZ double 1.390 0.020
PBF HE1 CE1 single 1.083 0.020
PBF CZ CE2 single 1.390 0.020
PBF HE2 CE2 single 1.083 0.020
PBF CN1 CZ single 1.500 0.020
PBF ON2 CN1 double 1.220 0.020
PBF CT CN1 single 1.500 0.020
PBF CT CI1 double 1.390 0.020
PBF CI2 CT single 1.390 0.020
PBF CI1 CK1 single 1.390 0.020
PBF HI1 CI1 single 1.083 0.020
PBF CK2 CI2 double 1.390 0.020
PBF HI2 CI2 single 1.083 0.020
PBF CK1 CL double 1.390 0.020
PBF HK1 CK1 single 1.083 0.020
PBF CL CK2 single 1.390 0.020
PBF HK2 CK2 single 1.083 0.020
PBF HCL CL single 1.083 0.020
PBF HN1 N single 1.010 0.020
PBF HN2 N 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
PBF HN1 N HN2 120.000 3.000
PBF HN1 N CA 120.000 3.000
PBF HN2 N CA 120.000 3.000
PBF N CA HCA 109.470 3.000
PBF N CA CB 109.470 3.000
PBF N CA C 109.470 3.000
PBF HCA CA CB 108.340 3.000
PBF HCA CA C 108.810 3.000
PBF CB CA C 109.470 3.000
PBF CA CB HB2 109.470 3.000
PBF CA CB HB3 109.470 3.000
PBF CA CB CG 109.470 3.000
PBF HB2 CB HB3 107.900 3.000
PBF HB2 CB CG 109.470 3.000
PBF HB3 CB CG 109.470 3.000
PBF CB CG CD2 120.000 3.000
PBF CB CG CD1 120.000 3.000
PBF CD2 CG CD1 120.000 3.000
PBF CG CD2 HD2 120.000 3.000
PBF CG CD2 CE2 120.000 3.000
PBF HD2 CD2 CE2 120.000 3.000
PBF CD2 CE2 HE2 120.000 3.000
PBF CD2 CE2 CZ 120.000 3.000
PBF HE2 CE2 CZ 120.000 3.000
PBF CE2 CZ CE1 120.000 3.000
PBF CE2 CZ CN1 120.000 3.000
PBF CE1 CZ CN1 120.000 3.000
PBF CZ CE1 HE1 120.000 3.000
PBF CZ CE1 CD1 120.000 3.000
PBF HE1 CE1 CD1 120.000 3.000
PBF CE1 CD1 HD1 120.000 3.000
PBF CE1 CD1 CG 120.000 3.000
PBF HD1 CD1 CG 120.000 3.000
PBF CZ CN1 ON2 120.500 3.000
PBF CZ CN1 CT 120.000 3.000
PBF ON2 CN1 CT 120.500 3.000
PBF CN1 CT CI2 120.000 3.000
PBF CN1 CT CI1 120.000 3.000
PBF CI2 CT CI1 120.000 3.000
PBF CT CI2 HI2 120.000 3.000
PBF CT CI2 CK2 120.000 3.000
PBF HI2 CI2 CK2 120.000 3.000
PBF CI2 CK2 HK2 120.000 3.000
PBF CI2 CK2 CL 120.000 3.000
PBF HK2 CK2 CL 120.000 3.000
PBF CK2 CL HCL 120.000 3.000
PBF CK2 CL CK1 120.000 3.000
PBF HCL CL CK1 120.000 3.000
PBF CL CK1 HK1 120.000 3.000
PBF CL CK1 CI1 120.000 3.000
PBF HK1 CK1 CI1 120.000 3.000
PBF CK1 CI1 HI1 120.000 3.000
PBF CK1 CI1 CT 120.000 3.000
PBF HI1 CI1 CT 120.000 3.000
PBF CA C O 118.500 3.000
PBF CA C OXT 118.500 3.000
PBF O C OXT 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
PBF var_1 HN2 N CA C 175.000 20.000 1
PBF var_2 N CA CB CG -158.188 20.000 3
PBF var_3 CA CB CG CD2 90.058 20.000 2
PBF CONST_1 CB CG CD1 CE1 180.000 0.000 0
PBF CONST_2 CB CG CD2 CE2 180.000 0.000 0
PBF CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PBF CONST_4 CD2 CE2 CZ CN1 180.000 0.000 0
PBF CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PBF CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
PBF var_4 CE2 CZ CN1 CT -90.076 20.000 1
PBF var_5 CZ CN1 CT CI2 -179.963 20.000 1
PBF CONST_7 CN1 CT CI1 CK1 180.000 0.000 0
PBF CONST_8 CN1 CT CI2 CK2 180.000 0.000 0
PBF CONST_9 CT CI2 CK2 CL 0.000 0.000 0
PBF CONST_10 CI2 CK2 CL CK1 0.000 0.000 0
PBF CONST_11 CK2 CL CK1 CI1 0.000 0.000 0
PBF CONST_12 CL CK1 CI1 CT 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
PBF chir_01 CA N C CB 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
PBF plan-1 N 0.020
PBF plan-1 CA 0.020
PBF plan-1 HN1 0.020
PBF plan-1 HN2 0.020
PBF plan-2 C 0.020
PBF plan-2 O 0.020
PBF plan-2 CA 0.020
PBF plan-2 OXT 0.020
PBF plan-3 CG 0.020
PBF plan-3 CB 0.020
PBF plan-3 CD1 0.020
PBF plan-3 CD2 0.020
PBF plan-3 CE1 0.020
PBF plan-3 CE2 0.020
PBF plan-3 CZ 0.020
PBF plan-3 HD1 0.020
PBF plan-3 HD2 0.020
PBF plan-3 HE1 0.020
PBF plan-3 HE2 0.020
PBF plan-3 CN1 0.020
PBF plan-4 CN1 0.020
PBF plan-4 CZ 0.020
PBF plan-4 ON2 0.020
PBF plan-4 CT 0.020
PBF plan-5 CT 0.020
PBF plan-5 CN1 0.020
PBF plan-5 CI1 0.020
PBF plan-5 CI2 0.020
PBF plan-5 CK1 0.020
PBF plan-5 CK2 0.020
PBF plan-5 CL 0.020
PBF plan-5 HI1 0.020
PBF plan-5 HI2 0.020
PBF plan-5 HK1 0.020
PBF plan-5 HK2 0.020
PBF plan-5 HCL 0.020
# ------------------------------------------------------
|
