PSF 6 !NTITLE REMARKS original generated structure x-plor psf file REMARKS 2 patches were applied to the molecule. REMARKS topology /Scr/chucruz/chucruz-test/OtherPeople/Thorsten/common/topPETnew.inp REMARKS segment T { first NONE; last NONE; auto angles dihedrals } REMARKS patch PCOA T:1 REMARKS patch PCOC T:1 18 !NATOM 1 T 1 PET C1 CD 0.750000 12.0110 0 2 T 1 PET O11 OB -0.550000 15.9990 0 3 T 1 PET O12 OH1 -0.610000 15.9990 0 4 T 1 PET CG CAP -0.030000 12.0110 0 5 T 1 PET H12 H 0.440000 1.0080 0 6 T 1 PET C2 CD 0.750000 12.0110 0 7 T 1 PET O21 OB -0.550000 15.9990 0 8 T 1 PET O22 OH1 -0.610000 15.9990 0 9 T 1 PET CZ CAP -0.030000 12.0110 0 10 T 1 PET H22 H 0.440000 1.0080 0 11 T 1 PET CD1 CAP -0.115000 12.0110 0 12 T 1 PET HD1 HP 0.115000 1.0080 0 13 T 1 PET CE1 CAP -0.115000 12.0110 0 14 T 1 PET HE1 HP 0.115000 1.0080 0 15 T 1 PET CD2 CAP -0.115000 12.0110 0 16 T 1 PET HD2 HP 0.115000 1.0080 0 17 T 1 PET CE2 CAP -0.115000 12.0110 0 18 T 1 PET HE2 HP 0.115000 1.0080 0 18 !NBOND: bonds 1 4 2 1 3 5 3 1 4 15 4 11 6 9 6 7 8 10 8 6 11 12 11 13 13 14 13 9 15 16 15 17 17 18 17 9 26 !NTHETA: angles 1 4 11 1 4 15 3 1 2 3 1 4 4 1 2 4 15 17 5 3 1 6 9 13 6 9 17 8 6 7 8 6 9 9 6 7 9 17 15 10 8 6 11 13 9 12 11 4 12 11 13 13 11 4 14 13 9 14 13 11 15 4 11 16 15 17 16 15 4 17 9 13 18 17 15 18 17 9 36 !NPHI: dihedrals 4 15 17 9 4 11 13 9 5 3 1 2 5 3 1 4 10 8 6 7 10 8 6 9 11 4 1 3 11 4 1 2 11 4 15 16 11 4 15 17 11 13 9 6 11 13 9 17 12 11 13 14 12 11 13 9 12 11 4 1 12 11 4 15 13 9 6 8 13 9 6 7 13 9 17 18 13 9 17 15 13 11 4 1 13 11 4 15 14 13 11 4 14 13 9 6 14 13 9 17 15 4 1 3 15 4 1 2 15 17 9 6 16 15 4 1 16 15 17 18 16 15 17 9 17 9 6 8 17 9 6 7 17 15 4 1 18 17 9 6 18 17 15 4 2 !NIMPHI: impropers 1 4 3 2 6 9 8 7 0 !NDON: donors 0 !NACC: acceptors 0 !NNB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 !NGRP 0 0 0