PSF CMAP CHEQ 2 !NTITLE ** * DATE: 8/ 5/ 9 14:44:19 CREATED BY USER: mjw 33 !NATOM 1 AAL 1 ALA N 56 -0.300000 14.0070 0 0.00000 -0.301140E-02 2 AAL 1 ALA HT1 2 0.330000 1.00800 0 0.00000 -0.301140E-02 3 AAL 1 ALA HT2 2 0.330000 1.00800 0 0.00000 -0.301140E-02 4 AAL 1 ALA HT3 2 0.330000 1.00800 0 0.00000 -0.301140E-02 5 AAL 1 ALA CA 22 0.210000 12.0110 0 0.00000 -0.301140E-02 6 AAL 1 ALA HA 6 0.100000 1.00800 0 0.00000 -0.301140E-02 7 AAL 1 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02 8 AAL 1 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 9 AAL 1 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 10 AAL 1 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 11 AAL 1 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02 12 AAL 1 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02 13 AAL 2 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02 14 AAL 2 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02 15 AAL 2 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02 16 AAL 2 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 17 AAL 2 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02 18 AAL 2 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 19 AAL 2 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 20 AAL 2 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 21 AAL 2 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02 22 AAL 2 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02 23 AAL 3 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02 24 AAL 3 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02 25 AAL 3 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02 26 AAL 3 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 27 AAL 3 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02 28 AAL 3 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 29 AAL 3 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 30 AAL 3 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02 31 AAL 3 ALA C 32 0.340000 12.0110 0 0.00000 -0.301140E-02 32 AAL 3 ALA OT1 72 -0.670000 15.9990 0 0.00000 -0.301140E-02 33 AAL 3 ALA OT2 72 -0.670000 15.9990 0 0.00000 -0.301140E-02 32 !NBOND: bonds 2 1 3 1 4 1 7 5 1 5 11 5 11 13 5 6 7 8 7 9 7 10 12 11 17 15 13 14 13 15 21 15 21 23 15 16 17 18 17 19 17 20 22 21 27 25 23 24 23 25 31 25 25 26 27 28 27 29 27 30 31 33 31 32 57 !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 1 5 11 6 5 7 6 5 11 7 5 11 5 7 8 5 7 9 5 7 10 8 7 9 8 7 10 9 7 10 5 11 12 5 11 13 12 11 13 11 13 14 11 13 15 14 13 15 13 15 16 13 15 17 13 15 21 16 15 17 16 15 21 17 15 21 15 17 18 15 17 19 15 17 20 18 17 19 18 17 20 19 17 20 15 21 22 15 21 23 22 21 23 21 23 24 21 23 25 24 23 25 23 25 26 23 25 27 23 25 31 26 25 27 26 25 31 27 25 31 25 27 28 25 27 29 25 27 30 28 27 29 28 27 30 29 27 30 25 31 32 25 31 33 32 31 33 74 !NPHI: dihedrals 1 5 7 8 1 5 7 9 1 5 7 10 1 5 11 12 1 5 11 13 2 1 5 6 2 1 5 7 2 1 5 11 3 1 5 6 3 1 5 7 3 1 5 11 4 1 5 6 4 1 5 7 4 1 5 11 5 11 13 14 5 11 13 15 6 5 7 8 6 5 7 9 6 5 7 10 6 5 11 12 6 5 11 13 7 5 11 12 7 5 11 13 8 7 5 11 9 7 5 11 10 7 5 11 11 13 15 16 11 13 15 17 11 13 15 21 12 11 13 14 12 11 13 15 13 15 17 18 13 15 17 19 13 15 17 20 13 15 21 22 13 15 21 23 14 13 15 16 14 13 15 17 14 13 15 21 15 21 23 24 15 21 23 25 16 15 17 18 16 15 17 19 16 15 17 20 16 15 21 22 16 15 21 23 17 15 21 22 17 15 21 23 18 17 15 21 19 17 15 21 20 17 15 21 21 23 25 26 21 23 25 27 21 23 25 31 22 21 23 24 22 21 23 25 23 25 27 28 23 25 27 29 23 25 27 30 23 25 31 32 23 25 31 33 24 23 25 26 24 23 25 27 24 23 25 31 26 25 27 28 26 25 27 29 26 25 27 30 26 25 31 32 26 25 31 33 27 25 31 32 27 25 31 33 28 27 25 31 29 27 25 31 30 27 25 31 5 !NIMPHI: impropers 11 5 13 12 13 11 15 14 21 15 23 22 23 21 25 24 31 25 33 32 5 !NDON: donors 1 2 1 3 1 4 13 14 23 24 4 !NACC: acceptors 12 11 22 21 32 31 33 31 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 9 0 !NGRP NST2 0 2 0 6 1 0 10 1 0 12 1 0 16 1 0 20 1 0 22 1 0 26 1 0 30 2 0 1 !MOLNT 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 !NUMLP NUMLPH 1 !NCRTERM: cross-terms 11 13 15 21 13 15 21 23