PSF CMAP 6 !NTITLE REMARKS original generated structure x-plor psf file REMARKS 2 patches were applied to the molecule. REMARKS topology ala_ala_ala_autopsf-temp.top REMARKS segment P1 { first NTER; last CTER; auto angles dihedrals } REMARKS patch NTER P1:1 REMARKS patch CTER P1:3 33 !NATOM 1 P1 1 ALA N NH3 -0.300000 14.0070 0 2 P1 1 ALA HT1 HC 0.330000 1.0080 0 3 P1 1 ALA HT2 HC 0.330000 1.0080 0 4 P1 1 ALA HT3 HC 0.330000 1.0080 0 5 P1 1 ALA CA CT1 0.210000 12.0110 0 6 P1 1 ALA HA HB 0.100000 1.0080 0 7 P1 1 ALA CB CT3 -0.270000 12.0110 0 8 P1 1 ALA HB1 HA 0.090000 1.0080 0 9 P1 1 ALA HB2 HA 0.090000 1.0080 0 10 P1 1 ALA HB3 HA 0.090000 1.0080 0 11 P1 1 ALA C C 0.510000 12.0110 0 12 P1 1 ALA O O -0.510000 15.9990 0 13 P1 2 ALA N NH1 -0.470000 14.0070 0 14 P1 2 ALA HN H 0.310000 1.0080 0 15 P1 2 ALA CA CT1 0.070000 12.0110 0 16 P1 2 ALA HA HB 0.090000 1.0080 0 17 P1 2 ALA CB CT3 -0.270000 12.0110 0 18 P1 2 ALA HB1 HA 0.090000 1.0080 0 19 P1 2 ALA HB2 HA 0.090000 1.0080 0 20 P1 2 ALA HB3 HA 0.090000 1.0080 0 21 P1 2 ALA C C 0.510000 12.0110 0 22 P1 2 ALA O O -0.510000 15.9990 0 23 P1 3 ALA C CC 0.340000 12.0110 0 24 P1 3 ALA OT1 OC -0.670000 15.9990 0 25 P1 3 ALA OT2 OC -0.670000 15.9990 0 26 P1 3 ALA N NH1 -0.470000 14.0070 0 27 P1 3 ALA HN H 0.310000 1.0080 0 28 P1 3 ALA CA CT1 0.070000 12.0110 0 29 P1 3 ALA HA HB 0.090000 1.0080 0 30 P1 3 ALA CB CT3 -0.270000 12.0110 0 31 P1 3 ALA HB1 HA 0.090000 1.0080 0 32 P1 3 ALA HB2 HA 0.090000 1.0080 0 33 P1 3 ALA HB3 HA 0.090000 1.0080 0 32 !NBOND: bonds 1 5 2 1 3 1 4 1 5 6 7 5 7 8 7 9 7 10 11 5 11 13 12 11 13 14 13 15 15 16 17 15 17 18 17 19 17 20 21 15 21 26 22 21 23 25 23 24 23 28 26 27 26 28 28 29 30 28 30 31 30 32 30 33 57 !NTHETA: angles 1 5 6 1 5 11 2 1 5 2 1 4 2 1 3 3 1 5 3 1 4 4 1 5 5 11 12 5 11 13 5 7 10 5 7 9 5 7 8 7 5 6 7 5 11 7 5 1 8 7 10 8 7 9 9 7 10 11 5 6 13 15 16 13 15 21 13 11 12 14 13 11 14 13 15 15 21 22 15 21 26 15 17 20 15 17 19 15 17 18 15 13 11 17 15 16 17 15 21 17 15 13 18 17 20 18 17 19 19 17 20 21 15 16 23 28 29 24 23 28 25 23 28 25 23 24 26 28 29 26 28 23 26 21 22 27 26 21 27 26 28 28 30 33 28 30 32 28 30 31 28 26 21 30 28 29 30 28 23 30 28 26 31 30 33 31 30 32 32 30 33 74 !NPHI: dihedrals 1 5 7 8 1 5 7 9 1 5 7 10 1 5 11 13 1 5 11 12 2 1 5 7 2 1 5 11 2 1 5 6 3 1 5 7 3 1 5 11 3 1 5 6 4 1 5 7 4 1 5 11 4 1 5 6 5 11 13 14 5 11 13 15 6 5 7 8 6 5 7 9 6 5 7 10 6 5 11 13 6 5 11 12 7 5 11 13 7 5 11 12 8 7 5 11 9 7 5 11 10 7 5 11 11 13 15 17 11 13 15 21 11 13 15 16 12 11 13 14 12 11 13 15 13 15 17 18 13 15 17 19 13 15 17 20 13 15 21 26 13 15 21 22 14 13 15 17 14 13 15 21 14 13 15 16 15 21 26 27 15 21 26 28 16 15 17 18 16 15 17 19 16 15 17 20 16 15 21 26 16 15 21 22 17 15 21 26 17 15 21 22 18 17 15 21 19 17 15 21 20 17 15 21 21 26 28 30 21 26 28 23 21 26 28 29 22 21 26 27 22 21 26 28 23 28 30 31 23 28 30 32 23 28 30 33 23 28 26 27 24 23 28 30 24 23 28 26 24 23 28 29 25 23 28 30 25 23 28 26 25 23 28 29 26 28 30 31 26 28 30 32 26 28 30 33 27 26 28 30 27 26 28 29 29 28 30 31 29 28 30 32 29 28 30 33 5 !NIMPHI: impropers 11 5 13 12 13 11 15 14 21 15 26 22 23 28 25 24 26 21 28 27 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 1 0 !NGRP 0 0 0 1 !NCRTERM: cross-terms 11 13 15 21 13 15 21 26