PSF 2 !NTITLE * DIALANINE * DATE: 9/27/ 5 11: 6:50 CREATED BY USER: nathalie 22 !NATOM 1 PEPT 1 ALA CAY CT3 -0.270000 12.0110 0 2 PEPT 1 ALA HY1 HA 0.900000E-01 1.00800 0 3 PEPT 1 ALA HY2 HA 0.900000E-01 1.00800 0 4 PEPT 1 ALA HY3 HA 0.900000E-01 1.00800 0 5 PEPT 1 ALA CY C 0.510000 12.0110 0 6 PEPT 1 ALA OY O -0.510000 15.9990 0 7 PEPT 1 ALA N NH1 -0.470000 14.0070 0 8 PEPT 1 ALA HN H 0.310000 1.00800 0 9 PEPT 1 ALA CA CT1 0.700000E-01 12.0110 0 10 PEPT 1 ALA HA HB 0.900000E-01 1.00800 0 11 PEPT 1 ALA CB CT3 -0.270000 12.0110 0 12 PEPT 1 ALA HB1 HA 0.900000E-01 1.00800 0 13 PEPT 1 ALA HB2 HA 0.900000E-01 1.00800 0 14 PEPT 1 ALA HB3 HA 0.900000E-01 1.00800 0 15 PEPT 1 ALA C C 0.510000 12.0110 0 16 PEPT 1 ALA O O -0.510000 15.9990 0 17 PEPT 1 ALA NT NH1 -0.470000 14.0070 0 18 PEPT 1 ALA HNT H 0.310000 1.00800 0 19 PEPT 1 ALA CAT CT3 -0.110000 12.0110 0 20 PEPT 1 ALA HT1 HA 0.900000E-01 1.00800 0 21 PEPT 1 ALA HT2 HA 0.900000E-01 1.00800 0 22 PEPT 1 ALA HT3 HA 0.900000E-01 1.00800 0 21 !NBOND: bonds 5 1 5 7 1 2 1 3 1 4 6 5 11 9 7 8 7 9 15 9 9 10 11 12 11 13 11 14 16 15 15 17 17 18 17 19 19 20 19 21 19 22 36 !NTHETA: angles 2 1 3 2 1 4 2 1 5 3 1 4 3 1 5 4 1 5 1 5 6 1 5 7 6 5 7 5 7 8 5 7 9 8 7 9 7 9 10 7 9 11 7 9 15 10 9 11 10 9 15 11 9 15 9 11 12 9 11 13 9 11 14 12 11 13 12 11 14 13 11 14 9 15 16 9 15 17 16 15 17 15 17 18 15 17 19 18 17 19 17 19 20 17 19 21 17 19 22 20 19 21 20 19 22 21 19 22 42 !NPHI: dihedrals 1 5 7 8 1 5 7 9 2 1 5 6 2 1 5 7 3 1 5 6 3 1 5 7 4 1 5 6 4 1 5 7 5 7 9 10 5 7 9 11 5 7 9 15 6 5 7 8 6 5 7 9 7 9 11 12 7 9 11 13 7 9 11 14 7 9 15 16 7 9 15 17 8 7 9 10 8 7 9 11 8 7 9 15 9 15 17 18 9 15 17 19 10 9 11 12 10 9 11 13 10 9 11 14 10 9 15 16 10 9 15 17 11 9 15 16 11 9 15 17 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 19 17 15 9 4 !NIMPHI: impropers 5 1 7 6 7 5 9 8 17 15 19 18 15 9 17 16 2 !NDON: donors 7 8 17 18 2 !NACC: acceptors 6 5 16 15 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 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 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 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 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 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 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 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 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 0 0 0 0 0 0 0 7 0 !NGRP NST2 0 1 0 4 1 0 6 1 0 10 1 0 14 1 0 16 1 0 22 1 0