PSF EXT 3 !NTITLE REMARKS original generated structure x-plor psf file REMARKS topology ./model.top REMARKS segment MOL { first NONE; last NONE; auto angles dihedrals } 28 !NATOM 1 MOL 1 SGN C1 CC3162 0.340000 12.0107 0 2 MOL 1 SGN H1 HCA1 0.090000 1.0079 0 3 MOL 1 SGN O1 OC311 -0.650000 15.9994 0 4 MOL 1 SGN H01 HCP1 0.420000 1.0079 0 5 MOL 1 SGN C5 CC3163 0.110000 12.0107 0 6 MOL 1 SGN H5 HCA1 0.090000 1.0079 0 7 MOL 1 SGN O5 OC3C61 -0.400000 15.9994 0 8 MOL 1 SGN C2 CC3161 -0.020000 12.0107 0 9 MOL 1 SGN H2 HCA1 0.090000 1.0079 0 10 MOL 1 SGN N NSO3 -0.340000 14.0067 0 11 MOL 1 SGN HN HNSO3 0.260000 1.0079 0 12 MOL 1 SGN S1 SNSO3 0.510000 32.0650 0 13 MOL 1 SGN O1S ONSO3 -0.500000 15.9994 0 14 MOL 1 SGN O2S ONSO3 -0.500000 15.9994 0 15 MOL 1 SGN O3S ONSO3 -0.500000 15.9994 0 16 MOL 1 SGN C3 CC3161 0.140000 12.0107 0 17 MOL 1 SGN H3 HCA1 0.090000 1.0079 0 18 MOL 1 SGN O3 OC311 -0.650000 15.9994 0 19 MOL 1 SGN HO3 HCP1 0.420000 1.0079 0 20 MOL 1 SGN C4 CC3161 0.140000 12.0107 0 21 MOL 1 SGN H4 HCA1 0.090000 1.0079 0 22 MOL 1 SGN O4 OC311 -0.650000 15.9994 0 23 MOL 1 SGN H04 HCP1 0.420000 1.0079 0 24 MOL 1 SGN C6 CC321 0.050000 12.0107 0 25 MOL 1 SGN H61 HCA2 0.090000 1.0079 0 26 MOL 1 SGN H62 HCA2 0.090000 1.0079 0 27 MOL 1 SGN O6 OC311 -0.650000 15.9994 0 28 MOL 1 SGN HO6 HCP1 0.420000 1.0079 0 28 !NBOND: bonds 1 8 1 3 1 2 1 7 3 4 5 20 5 6 5 7 5 24 8 16 8 10 8 9 10 11 10 12 12 15 12 13 12 14 16 17 16 20 16 18 18 19 20 22 20 21 22 23 24 26 24 25 24 27 27 28 50 !NTHETA: angles 1 8 9 1 8 10 1 8 16 1 7 5 1 3 4 2 1 7 3 1 7 3 1 2 5 24 27 5 24 25 5 24 26 5 20 21 5 20 22 5 20 16 6 5 24 6 5 7 7 5 24 8 16 18 8 16 20 8 16 17 8 10 12 8 10 11 8 1 7 8 1 2 8 1 3 10 12 14 10 12 13 10 12 15 10 8 9 11 10 12 13 12 14 15 12 14 15 12 13 16 20 21 16 20 22 16 18 19 16 8 9 16 8 10 17 16 18 17 16 20 20 22 23 20 16 18 20 5 24 20 5 7 20 5 6 22 20 21 24 27 28 25 24 27 26 24 27 26 24 25 75 !NPHI: dihedrals 1 8 16 17 1 8 16 20 1 8 16 18 1 8 10 11 1 8 10 12 1 7 5 20 1 7 5 6 1 7 5 24 2 1 8 16 2 1 8 10 2 1 8 9 2 1 3 4 2 1 7 5 3 1 8 16 3 1 8 10 3 1 8 9 3 1 7 5 4 3 1 8 4 3 1 7 5 24 27 28 5 20 16 8 5 20 16 17 5 20 16 18 5 20 22 23 5 7 1 8 6 5 20 16 6 5 20 22 6 5 20 21 6 5 24 26 6 5 24 25 6 5 24 27 7 5 20 16 7 5 20 22 7 5 20 21 7 5 24 26 7 5 24 25 7 5 24 27 7 1 8 16 7 1 8 10 7 1 8 9 8 16 20 22 8 16 20 21 8 16 18 19 8 10 12 15 8 10 12 13 8 10 12 14 9 8 16 17 9 8 16 20 9 8 16 18 9 8 10 11 9 8 10 12 10 8 16 17 10 8 16 20 10 8 16 18 11 10 8 16 11 10 12 15 11 10 12 13 11 10 12 14 12 10 8 16 16 20 5 24 16 20 22 23 17 16 20 22 17 16 20 21 17 16 18 19 18 16 20 22 18 16 20 21 19 18 16 20 20 5 24 26 20 5 24 25 20 5 24 27 21 20 5 24 21 20 22 23 22 20 5 24 25 24 27 28 26 24 27 28 0 !NIMPHI: impropers 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 0 0 0 0 0 0 0 0 0 0 1 0 !NGRP 0 0 0