PSF 6 !NTITLE REMARKS original generated structure x-plor psf file REMARKS 2 patches were applied to the molecule. REMARKS topology ala_autopsf-temp.top REMARKS segment P1 { first ACE; last CT3; auto angles dihedrals } REMARKS patch ACE P1:2 REMARKS patch CT3 P1:2 22 !NATOM 1 P1 2 ALA CAY CT3 -0.270000 12.0110 0 2 P1 2 ALA HY1 HA 0.090000 1.0080 0 3 P1 2 ALA HY2 HA 0.090000 1.0080 0 4 P1 2 ALA HY3 HA 0.090000 1.0080 0 5 P1 2 ALA CY C 0.510000 12.0110 0 6 P1 2 ALA OY O -0.510000 15.9990 0 7 P1 2 ALA N NH1 -0.470000 14.0070 0 8 P1 2 ALA HN H 0.310000 1.0080 0 9 P1 2 ALA CA CT1 0.070000 12.0110 0 10 P1 2 ALA HA HB 0.090000 1.0080 0 11 P1 2 ALA CB CT3 -0.270000 12.0110 0 12 P1 2 ALA HB1 HA 0.090000 1.0080 0 13 P1 2 ALA HB2 HA 0.090000 1.0080 0 14 P1 2 ALA HB3 HA 0.090000 1.0080 0 15 P1 2 ALA C C 0.510000 12.0110 0 16 P1 2 ALA O O -0.510000 15.9990 0 17 P1 2 ALA NT NH1 -0.470000 14.0070 0 18 P1 2 ALA HNT H 0.310000 1.0080 0 19 P1 2 ALA CAT CT3 -0.110000 12.0110 0 20 P1 2 ALA HT1 HA 0.090000 1.0080 0 21 P1 2 ALA HT2 HA 0.090000 1.0080 0 22 P1 2 ALA HT3 HA 0.090000 1.0080 0 21 !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 11 14 15 17 15 9 16 15 17 18 17 19 19 20 19 21 19 22 36 !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 15 7 5 6 8 7 9 9 15 16 9 11 14 9 11 13 9 11 12 11 9 10 11 9 15 11 9 7 12 11 14 12 11 13 13 11 14 15 17 19 15 17 18 15 9 10 17 19 22 17 19 21 17 19 20 17 15 16 17 15 9 18 17 19 20 19 22 20 19 21 21 19 22 41 !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 15 5 7 9 10 6 5 7 8 6 5 7 9 7 9 11 12 7 9 11 13 7 9 11 14 7 9 15 17 7 9 15 16 8 7 9 11 8 7 9 15 8 7 9 10 9 15 17 18 9 15 17 19 10 9 11 12 10 9 11 13 10 9 11 14 10 9 15 17 10 9 15 16 11 9 15 17 11 9 15 16 12 11 9 15 13 11 9 15 14 11 9 15 15 17 19 20 15 17 19 21 15 17 19 22 16 15 17 18 16 15 17 19 18 17 19 20 18 17 19 21 18 17 19 22 4 !NIMPHI: impropers 5 1 7 6 7 5 9 8 15 9 17 16 17 15 19 18 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 1 0 !NGRP 0 0 0