PSF 3 !NTITLE REMARKS original generated structure x-plor psf file REMARKS topology 1_autopsf-temp.top REMARKS segment XO1 { first none; last none; auto angles dihedrals } 30 !NATOM 1 XO1 1 UNL C00 C800 -0.000100 12.0110 0 2 XO1 1 UNL C01 C801 0.493600 12.0110 0 3 XO1 1 UNL O02 O802 -0.427500 15.9990 0 4 XO1 1 UNL O03 O803 -0.545100 15.9990 0 5 XO1 1 UNL C04 C804 0.000700 12.0110 0 6 XO1 1 UNL C05 C805 0.490000 12.0110 0 7 XO1 1 UNL O06 O806 -0.414900 15.9990 0 8 XO1 1 UNL O07 O807 -0.552800 15.9990 0 9 XO1 1 UNL C08 C808 0.000300 12.0110 0 10 XO1 1 UNL C09 C809 0.488000 12.0110 0 11 XO1 1 UNL O0A O810 -0.407000 15.9990 0 12 XO1 1 UNL O0B O811 -0.557800 15.9990 0 13 XO1 1 UNL C0C C812 0.001900 12.0110 0 14 XO1 1 UNL C0D C813 0.487400 12.0110 0 15 XO1 1 UNL O0E O814 -0.406700 15.9990 0 16 XO1 1 UNL O0F O815 -0.557500 15.9990 0 17 XO1 1 UNL C0G C816 0.000600 12.0110 0 18 XO1 1 UNL C0H C817 0.487400 12.0110 0 19 XO1 1 UNL O0I O818 -0.407500 15.9990 0 20 XO1 1 UNL O0J O819 -0.557700 15.9990 0 21 XO1 1 UNL C0K C820 0.001200 12.0110 0 22 XO1 1 UNL C0M C821 0.490200 12.0110 0 23 XO1 1 UNL O0N O822 -0.414600 15.9990 0 24 XO1 1 UNL O0O O823 -0.553500 15.9990 0 25 XO1 1 UNL H0P H824 0.478000 1.0080 0 26 XO1 1 UNL H0Q H825 0.477200 1.0080 0 27 XO1 1 UNL H0R H826 0.476200 1.0080 0 28 XO1 1 UNL H0S H827 0.476200 1.0080 0 29 XO1 1 UNL H0T H828 0.476400 1.0080 0 30 XO1 1 UNL H0U H829 0.477300 1.0080 0 30 !NBOND: bonds 2 1 3 2 4 2 5 1 6 5 7 6 8 6 9 5 10 9 11 10 12 10 13 9 14 13 15 14 16 14 17 13 18 17 19 18 20 18 21 1 21 17 22 21 23 22 24 22 25 4 26 8 27 12 28 16 29 20 30 24 42 !NTHETA: angles 1 21 17 1 21 22 1 5 9 1 5 6 1 2 4 1 2 3 2 4 25 2 1 21 2 1 5 3 2 4 5 9 13 5 9 10 5 6 8 5 6 7 5 1 21 6 8 26 6 5 9 7 6 8 9 13 17 9 13 14 9 10 12 9 10 11 10 12 27 10 9 13 11 10 12 13 17 21 13 17 18 13 14 16 13 14 15 14 16 28 14 13 17 15 14 16 17 18 20 17 18 19 18 20 29 18 17 21 19 18 20 21 22 24 21 22 23 22 24 30 22 21 17 23 22 24 60 !NPHI: dihedrals 1 21 22 23 1 21 22 24 1 21 17 13 1 21 17 18 1 5 6 7 1 5 6 8 1 5 9 10 1 5 9 13 1 2 4 25 2 1 5 6 2 1 5 9 2 1 21 22 2 1 21 17 3 2 1 5 3 2 1 21 3 2 4 25 4 2 1 5 4 2 1 21 5 9 10 11 5 9 10 12 5 9 13 14 5 9 13 17 5 6 8 26 5 1 21 22 5 1 21 17 6 5 1 21 6 5 9 10 6 5 9 13 7 6 5 9 7 6 8 26 8 6 5 9 9 13 14 15 9 13 14 16 9 13 17 18 9 13 17 21 9 10 12 27 9 5 1 21 10 9 13 14 10 9 13 17 11 10 9 13 11 10 12 27 12 10 9 13 13 17 18 19 13 17 18 20 13 17 21 22 13 14 16 28 14 13 17 18 14 13 17 21 15 14 13 17 15 14 16 28 16 14 13 17 17 21 22 23 17 21 22 24 17 18 20 29 18 17 21 22 19 18 17 21 19 18 20 29 20 18 17 21 21 22 24 30 23 22 24 30 12 !NIMPHI: impropers 4 2 1 3 8 6 5 7 9 5 1 6 12 10 9 11 13 9 5 10 16 14 13 15 17 13 9 14 18 17 13 21 20 18 17 19 21 1 2 5 22 21 1 17 24 22 21 23 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 0 0 1 0 !NGRP 0 0 0