PSF 1 !NTITLE REMARKS original generated structure x-plor psf file 36 !NATOM 1 HG3 2 HSE CAY CT3 -0.270000 12.0110 0 2 HG3 2 HSE HY1 HA 0.090000 1.0080 0 3 HG3 2 HSE HY2 HA 0.090000 1.0080 0 4 HG3 2 HSE HY3 HA 0.090000 1.0080 0 5 HG3 2 HSE CY C 0.510000 12.0110 0 6 HG3 2 HSE OY O -0.510000 15.9990 0 7 HG3 2 HSE N NH1 -0.470000 14.0070 0 8 HG3 2 HSE HN H 0.310000 1.0080 0 9 HG3 2 HSE CA CT1 0.070000 12.0110 0 10 HG3 2 HSE HA HB 0.090000 1.0080 0 11 HG3 2 HSE CB CT2 -0.080000 12.0110 0 12 HG3 2 HSE HB1 HA 0.090000 1.0080 0 13 HG3 2 HSE HB2 HA 0.090000 1.0080 0 14 HG3 2 HSE ND1 NR2 -0.700000 14.0070 0 15 HG3 2 HSE CG CPH1 0.220000 12.0110 0 16 HG3 2 HSE CE1 CPH2 0.250000 12.0110 0 17 HG3 2 HSE HE1 HR1 0.130000 1.0080 0 18 HG3 2 HSE NE2 NR1 -0.360000 14.0070 0 19 HG3 2 HSE HE2 H 0.320000 1.0080 0 20 HG3 2 HSE CD2 CPH1 -0.050000 12.0110 0 21 HG3 2 HSE HD2 HR3 0.090000 1.0080 0 22 HG3 2 HSE C C 0.510000 12.0110 0 23 HG3 2 HSE O O -0.510000 15.9990 0 24 HG3 3 GLY C C 0.510000 12.0110 0 25 HG3 3 GLY O O -0.510000 15.9990 0 26 HG3 3 GLY NT NH1 -0.470000 14.0070 0 27 HG3 3 GLY HNT H 0.310000 1.0080 0 28 HG3 3 GLY CAT CT3 -0.110000 12.0110 0 29 HG3 3 GLY HT1 HA 0.090000 1.0080 0 30 HG3 3 GLY HT2 HA 0.090000 1.0080 0 31 HG3 3 GLY HT3 HA 0.090000 1.0080 0 32 HG3 3 GLY N NH1 -0.470000 14.0070 0 33 HG3 3 GLY HN H 0.310000 1.0080 0 34 HG3 3 GLY CA CT2 -0.020000 12.0110 0 35 HG3 3 GLY HA1 HB 0.090000 1.0080 0 36 HG3 3 GLY HA2 HB 0.090000 1.0080 0 36 !NBOND: bonds 1 2 1 3 1 4 5 1 5 7 6 5 7 8 7 9 9 10 11 9 11 12 11 13 14 15 15 11 16 17 16 14 18 20 18 16 18 19 20 21 20 15 22 9 22 32 23 22 24 26 24 34 25 24 26 27 26 28 28 29 28 30 28 31 32 33 32 34 34 35 34 36 61 !NTHETA: angles 1 5 6 1 5 7 2 1 4 2 1 3 3 1 4 5 7 9 5 7 8 5 1 4 5 1 3 5 1 2 7 9 10 7 9 22 7 5 6 8 7 9 9 22 23 9 22 32 9 11 13 9 11 12 9 11 15 11 15 20 11 15 14 11 9 10 11 9 22 11 9 7 12 11 13 14 15 20 15 14 16 15 11 13 15 11 12 16 18 19 17 16 14 18 20 15 18 20 21 18 16 14 18 16 17 20 18 19 20 18 16 21 20 15 22 9 10 24 34 36 24 34 35 24 26 28 24 26 27 26 28 31 26 28 30 26 28 29 26 24 25 26 24 34 27 26 28 29 28 31 29 28 30 30 28 31 32 34 36 32 34 35 32 34 24 32 22 23 33 32 22 33 32 34 34 32 22 34 24 25 35 34 36 79 !NPHI: dihedrals 1 5 7 8 1 5 7 9 2 1 5 7 2 1 5 6 3 1 5 7 3 1 5 6 4 1 5 7 4 1 5 6 5 7 9 11 5 7 9 22 5 7 9 10 6 5 7 8 6 5 7 9 7 9 11 15 7 9 11 12 7 9 11 13 7 9 22 32 7 9 22 23 8 7 9 11 8 7 9 22 8 7 9 10 9 22 32 33 9 22 32 34 9 11 15 14 9 11 15 20 10 9 11 15 10 9 11 12 10 9 11 13 10 9 22 32 10 9 22 23 11 15 14 16 11 15 20 18 11 15 20 21 11 9 22 32 11 9 22 23 12 11 9 22 12 11 15 14 12 11 15 20 13 11 9 22 13 11 15 14 13 11 15 20 14 16 18 20 14 16 18 19 14 15 20 18 14 15 20 21 15 20 18 16 15 20 18 19 15 14 16 18 15 14 16 17 15 11 9 22 16 18 20 21 16 14 15 20 17 16 18 20 17 16 18 19 19 18 20 21 22 32 34 24 22 32 34 35 22 32 34 36 23 22 32 33 23 22 32 34 24 34 32 33 24 26 28 29 24 26 28 30 24 26 28 31 25 24 26 27 25 24 26 28 25 24 34 32 25 24 34 35 25 24 34 36 26 24 34 32 26 24 34 35 26 24 34 36 27 26 24 34 27 26 28 29 27 26 28 30 27 26 28 31 28 26 24 34 33 32 34 35 33 32 34 36 12 !NIMPHI: impropers 5 1 7 6 7 5 9 8 16 14 18 17 16 18 14 17 18 20 16 19 18 16 20 19 20 15 18 21 20 18 15 21 22 9 32 23 24 34 26 25 26 24 28 27 32 22 34 33 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 0 0 0 0 0 0 1 0 !NGRP 0 0 0