PSF 1 !NTITLE REMARKS original generated structure x-plor psf file 104 !NATOM 1 BH 1 ALA N NH3 -0.620000 14.0070 0 2 BH 1 ALA HT2 HC 0.310000 1.0080 0 3 BH 1 ALA HT3 HC 0.310000 1.0080 0 4 BH 1 ALA CA CT1 -0.100000 12.0110 0 5 BH 1 ALA HA HB 0.100000 1.0080 0 6 BH 1 ALA CB CT3 -0.270000 12.0110 0 7 BH 1 ALA HB1 HA 0.090000 1.0080 0 8 BH 1 ALA HB2 HA 0.090000 1.0080 0 9 BH 1 ALA HB3 HA 0.090000 1.0080 0 10 BH 1 ALA C C 0.510000 12.0110 0 11 BH 1 ALA O O -0.510000 15.9990 0 12 BH 2 ALA N NH1 -0.470000 14.0070 0 13 BH 2 ALA HN H 0.310000 1.0080 0 14 BH 2 ALA CA CT1 0.070000 12.0110 0 15 BH 2 ALA HA HB 0.090000 1.0080 0 16 BH 2 ALA CB CT3 -0.270000 12.0110 0 17 BH 2 ALA HB1 HA 0.090000 1.0080 0 18 BH 2 ALA HB2 HA 0.090000 1.0080 0 19 BH 2 ALA HB3 HA 0.090000 1.0080 0 20 BH 2 ALA C C 0.510000 12.0110 0 21 BH 2 ALA O O -0.510000 15.9990 0 22 BH 3 ALA N NH1 -0.470000 14.0070 0 23 BH 3 ALA HN H 0.310000 1.0080 0 24 BH 3 ALA CA CT1 0.070000 12.0110 0 25 BH 3 ALA HA HB 0.090000 1.0080 0 26 BH 3 ALA CB CT3 -0.270000 12.0110 0 27 BH 3 ALA HB1 HA 0.090000 1.0080 0 28 BH 3 ALA HB2 HA 0.090000 1.0080 0 29 BH 3 ALA HB3 HA 0.090000 1.0080 0 30 BH 3 ALA C C 0.510000 12.0110 0 31 BH 3 ALA O O -0.510000 15.9990 0 32 BH 4 ALA N NH1 -0.470000 14.0070 0 33 BH 4 ALA HN H 0.310000 1.0080 0 34 BH 4 ALA CA CT1 0.070000 12.0110 0 35 BH 4 ALA HA HB 0.090000 1.0080 0 36 BH 4 ALA CB CT3 -0.270000 12.0110 0 37 BH 4 ALA HB1 HA 0.090000 1.0080 0 38 BH 4 ALA HB2 HA 0.090000 1.0080 0 39 BH 4 ALA HB3 HA 0.090000 1.0080 0 40 BH 4 ALA C C 0.510000 12.0110 0 41 BH 4 ALA O O -0.510000 15.9990 0 42 BH 5 ALA N NH1 -0.470000 14.0070 0 43 BH 5 ALA HN H 0.310000 1.0080 0 44 BH 5 ALA CA CT1 0.070000 12.0110 0 45 BH 5 ALA HA HB 0.090000 1.0080 0 46 BH 5 ALA CB CT3 -0.270000 12.0110 0 47 BH 5 ALA HB1 HA 0.090000 1.0080 0 48 BH 5 ALA HB2 HA 0.090000 1.0080 0 49 BH 5 ALA HB3 HA 0.090000 1.0080 0 50 BH 5 ALA C C 0.510000 12.0110 0 51 BH 5 ALA O O -0.510000 15.9990 0 52 BH 6 ALA N NH1 -0.470000 14.0070 0 53 BH 6 ALA HN H 0.310000 1.0080 0 54 BH 6 ALA CA CT1 0.070000 12.0110 0 55 BH 6 ALA HA HB 0.090000 1.0080 0 56 BH 6 ALA CB CT3 -0.270000 12.0110 0 57 BH 6 ALA HB1 HA 0.090000 1.0080 0 58 BH 6 ALA HB2 HA 0.090000 1.0080 0 59 BH 6 ALA HB3 HA 0.090000 1.0080 0 60 BH 6 ALA C C 0.510000 12.0110 0 61 BH 6 ALA O O -0.510000 15.9990 0 62 BH 7 ALA N NH1 -0.470000 14.0070 0 63 BH 7 ALA HN H 0.310000 1.0080 0 64 BH 7 ALA CA CT1 0.070000 12.0110 0 65 BH 7 ALA HA HB 0.090000 1.0080 0 66 BH 7 ALA CB CT3 -0.270000 12.0110 0 67 BH 7 ALA HB1 HA 0.090000 1.0080 0 68 BH 7 ALA HB2 HA 0.090000 1.0080 0 69 BH 7 ALA HB3 HA 0.090000 1.0080 0 70 BH 7 ALA C C 0.510000 12.0110 0 71 BH 7 ALA O O -0.510000 15.9990 0 72 BH 8 ALA N NH1 -0.470000 14.0070 0 73 BH 8 ALA HN H 0.310000 1.0080 0 74 BH 8 ALA CA CT1 0.070000 12.0110 0 75 BH 8 ALA HA HB 0.090000 1.0080 0 76 BH 8 ALA CB CT3 -0.270000 12.0110 0 77 BH 8 ALA HB1 HA 0.090000 1.0080 0 78 BH 8 ALA HB2 HA 0.090000 1.0080 0 79 BH 8 ALA HB3 HA 0.090000 1.0080 0 80 BH 8 ALA C C 0.510000 12.0110 0 81 BH 8 ALA O O -0.510000 15.9990 0 82 BH 9 ALA N NH1 -0.470000 14.0070 0 83 BH 9 ALA HN H 0.310000 1.0080 0 84 BH 9 ALA CA CT1 0.070000 12.0110 0 85 BH 9 ALA HA HB 0.090000 1.0080 0 86 BH 9 ALA CB CT3 -0.270000 12.0110 0 87 BH 9 ALA HB1 HA 0.090000 1.0080 0 88 BH 9 ALA HB2 HA 0.090000 1.0080 0 89 BH 9 ALA HB3 HA 0.090000 1.0080 0 90 BH 9 ALA C C 0.510000 12.0110 0 91 BH 9 ALA O O -0.510000 15.9990 0 92 BH 10 ALA C CC 0.550000 12.0110 0 93 BH 10 ALA O O -0.550000 15.9990 0 94 BH 10 ALA NT NH2 -0.620000 14.0070 0 95 BH 10 ALA HT1 H 0.320000 1.0080 0 96 BH 10 ALA HT2 H 0.300000 1.0080 0 97 BH 10 ALA N NH1 -0.470000 14.0070 0 98 BH 10 ALA HN H 0.310000 1.0080 0 99 BH 10 ALA CA CT1 0.070000 12.0110 0 100 BH 10 ALA HA HB 0.090000 1.0080 0 101 BH 10 ALA CB CT3 -0.270000 12.0110 0 102 BH 10 ALA HB1 HA 0.090000 1.0080 0 103 BH 10 ALA HB2 HA 0.090000 1.0080 0 104 BH 10 ALA HB3 HA 0.090000 1.0080 0 103 !NBOND: bonds 1 4 2 1 3 1 4 5 6 4 6 7 6 8 6 9 10 4 10 12 11 10 12 13 12 14 14 15 16 14 16 17 16 18 16 19 20 14 20 22 21 20 22 23 22 24 24 25 26 24 26 27 26 28 26 29 30 24 30 32 31 30 32 33 32 34 34 35 36 34 36 37 36 38 36 39 40 34 40 42 41 40 42 43 42 44 44 45 46 44 46 47 46 48 46 49 50 44 50 52 51 50 52 53 52 54 54 55 56 54 56 57 56 58 56 59 60 54 60 62 61 60 62 63 62 64 64 65 66 64 66 67 66 68 66 69 70 64 70 72 71 70 72 73 72 74 74 75 76 74 76 77 76 78 76 79 80 74 80 82 81 80 82 83 82 84 84 85 86 84 86 87 86 88 86 89 90 84 90 97 91 90 92 94 92 99 93 92 94 95 94 96 97 98 97 99 99 100 101 99 101 102 101 103 101 104 183 !NTHETA: angles 1 4 5 1 4 10 2 1 4 2 1 3 3 1 4 4 10 11 4 10 12 4 6 9 4 6 8 4 6 7 6 4 5 6 4 10 6 4 1 7 6 9 7 6 8 8 6 9 10 4 5 12 14 15 12 14 20 12 10 11 13 12 10 13 12 14 14 20 21 14 20 22 14 16 19 14 16 18 14 16 17 14 12 10 16 14 15 16 14 20 16 14 12 17 16 19 17 16 18 18 16 19 20 14 15 22 24 25 22 24 30 22 20 21 23 22 20 23 22 24 24 30 31 24 30 32 24 26 29 24 26 28 24 26 27 24 22 20 26 24 25 26 24 30 26 24 22 27 26 29 27 26 28 28 26 29 30 24 25 32 34 35 32 34 40 32 30 31 33 32 30 33 32 34 34 40 41 34 40 42 34 36 39 34 36 38 34 36 37 34 32 30 36 34 35 36 34 40 36 34 32 37 36 39 37 36 38 38 36 39 40 34 35 42 44 45 42 44 50 42 40 41 43 42 40 43 42 44 44 50 51 44 50 52 44 46 49 44 46 48 44 46 47 44 42 40 46 44 45 46 44 50 46 44 42 47 46 49 47 46 48 48 46 49 50 44 45 52 54 55 52 54 60 52 50 51 53 52 50 53 52 54 54 60 61 54 60 62 54 56 59 54 56 58 54 56 57 54 52 50 56 54 55 56 54 60 56 54 52 57 56 59 57 56 58 58 56 59 60 54 55 62 64 65 62 64 70 62 60 61 63 62 60 63 62 64 64 70 71 64 70 72 64 66 69 64 66 68 64 66 67 64 62 60 66 64 65 66 64 70 66 64 62 67 66 69 67 66 68 68 66 69 70 64 65 72 74 75 72 74 80 72 70 71 73 72 70 73 72 74 74 80 81 74 80 82 74 76 79 74 76 78 74 76 77 74 72 70 76 74 75 76 74 80 76 74 72 77 76 79 77 76 78 78 76 79 80 74 75 82 84 85 82 84 90 82 80 81 83 82 80 83 82 84 84 90 91 84 90 97 84 86 89 84 86 88 84 86 87 84 82 80 86 84 85 86 84 90 86 84 82 87 86 89 87 86 88 88 86 89 90 84 85 92 99 100 92 94 96 92 94 95 94 92 93 94 92 99 95 94 96 97 99 100 97 99 92 97 90 91 98 97 90 98 97 99 99 101 104 99 101 103 99 101 102 99 97 90 99 92 93 101 99 100 101 99 92 101 99 97 102 101 104 102 101 103 103 101 104 251 !NPHI: dihedrals 1 4 6 7 1 4 6 8 1 4 6 9 1 4 10 12 1 4 10 11 2 1 4 6 2 1 4 10 2 1 4 5 3 1 4 6 3 1 4 10 3 1 4 5 4 10 12 13 4 10 12 14 5 4 6 7 5 4 6 8 5 4 6 9 5 4 10 12 5 4 10 11 6 4 10 12 6 4 10 11 7 6 4 10 8 6 4 10 9 6 4 10 10 12 14 16 10 12 14 20 10 12 14 15 11 10 12 13 11 10 12 14 12 14 16 17 12 14 16 18 12 14 16 19 12 14 20 22 12 14 20 21 13 12 14 16 13 12 14 20 13 12 14 15 14 20 22 23 14 20 22 24 15 14 16 17 15 14 16 18 15 14 16 19 15 14 20 22 15 14 20 21 16 14 20 22 16 14 20 21 17 16 14 20 18 16 14 20 19 16 14 20 20 22 24 26 20 22 24 30 20 22 24 25 21 20 22 23 21 20 22 24 22 24 26 27 22 24 26 28 22 24 26 29 22 24 30 32 22 24 30 31 23 22 24 26 23 22 24 30 23 22 24 25 24 30 32 33 24 30 32 34 25 24 26 27 25 24 26 28 25 24 26 29 25 24 30 32 25 24 30 31 26 24 30 32 26 24 30 31 27 26 24 30 28 26 24 30 29 26 24 30 30 32 34 36 30 32 34 40 30 32 34 35 31 30 32 33 31 30 32 34 32 34 36 37 32 34 36 38 32 34 36 39 32 34 40 42 32 34 40 41 33 32 34 36 33 32 34 40 33 32 34 35 34 40 42 43 34 40 42 44 35 34 36 37 35 34 36 38 35 34 36 39 35 34 40 42 35 34 40 41 36 34 40 42 36 34 40 41 37 36 34 40 38 36 34 40 39 36 34 40 40 42 44 46 40 42 44 50 40 42 44 45 41 40 42 43 41 40 42 44 42 44 46 47 42 44 46 48 42 44 46 49 42 44 50 52 42 44 50 51 43 42 44 46 43 42 44 50 43 42 44 45 44 50 52 53 44 50 52 54 45 44 46 47 45 44 46 48 45 44 46 49 45 44 50 52 45 44 50 51 46 44 50 52 46 44 50 51 47 46 44 50 48 46 44 50 49 46 44 50 50 52 54 56 50 52 54 60 50 52 54 55 51 50 52 53 51 50 52 54 52 54 56 57 52 54 56 58 52 54 56 59 52 54 60 62 52 54 60 61 53 52 54 56 53 52 54 60 53 52 54 55 54 60 62 63 54 60 62 64 55 54 56 57 55 54 56 58 55 54 56 59 55 54 60 62 55 54 60 61 56 54 60 62 56 54 60 61 57 56 54 60 58 56 54 60 59 56 54 60 60 62 64 66 60 62 64 70 60 62 64 65 61 60 62 63 61 60 62 64 62 64 66 67 62 64 66 68 62 64 66 69 62 64 70 72 62 64 70 71 63 62 64 66 63 62 64 70 63 62 64 65 64 70 72 73 64 70 72 74 65 64 66 67 65 64 66 68 65 64 66 69 65 64 70 72 65 64 70 71 66 64 70 72 66 64 70 71 67 66 64 70 68 66 64 70 69 66 64 70 70 72 74 76 70 72 74 80 70 72 74 75 71 70 72 73 71 70 72 74 72 74 76 77 72 74 76 78 72 74 76 79 72 74 80 82 72 74 80 81 73 72 74 76 73 72 74 80 73 72 74 75 74 80 82 83 74 80 82 84 75 74 76 77 75 74 76 78 75 74 76 79 75 74 80 82 75 74 80 81 76 74 80 82 76 74 80 81 77 76 74 80 78 76 74 80 79 76 74 80 80 82 84 86 80 82 84 90 80 82 84 85 81 80 82 83 81 80 82 84 82 84 86 87 82 84 86 88 82 84 86 89 82 84 90 97 82 84 90 91 83 82 84 86 83 82 84 90 83 82 84 85 84 90 97 98 84 90 97 99 85 84 86 87 85 84 86 88 85 84 86 89 85 84 90 97 85 84 90 91 86 84 90 97 86 84 90 91 87 86 84 90 88 86 84 90 89 86 84 90 90 97 99 101 90 97 99 92 90 97 99 100 91 90 97 98 91 90 97 99 92 99 101 102 92 99 101 103 92 99 101 104 92 99 97 98 93 92 94 95 93 92 94 96 93 92 99 101 93 92 99 97 93 92 99 100 94 92 99 101 94 92 99 97 94 92 99 100 95 94 92 99 96 94 92 99 97 99 101 102 97 99 101 103 97 99 101 104 98 97 99 101 98 97 99 100 99 92 94 96 100 99 101 102 100 99 101 103 100 99 101 104 22 !NIMPHI: impropers 10 4 12 11 12 10 14 13 20 14 22 21 22 20 24 23 30 24 32 31 32 30 34 33 40 34 42 41 42 40 44 43 50 44 52 51 52 50 54 53 60 54 62 61 62 60 64 63 70 64 72 71 72 70 74 73 80 74 82 81 82 80 84 83 90 84 97 91 92 94 99 93 92 99 94 93 94 92 95 96 94 92 96 95 97 90 99 98 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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