Secondary structure calculation program - copyright by David Keith Smith, 1989
1b91A.pdb
1B91 TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 118
A A K K hydrogen bonding Ooi's
strk chain/ l amino u & S structure bridge dihedral angles donor acceptor donor acceptor N N
num seq.no t acids t S + patterns partners phi psi omega alpha kappa tco to/energy fr/energy to/energy fr/energy 8 14
1 A 715 GLY G 0 0 999.9 101.0 179.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 4 6
2 A 716 SER S + 0 0 -86.2 -66.5 180.0 4.4 999.9 18.8 0 0.0 0 0.0 0 0.0 0 0.0 4 5
3 A 717 HIS H S S S+ 0 0 -89.3 -34.4 180.0 99.0 109.1 36.6 0 0.0 0 0.0 0 0.0 0 0.0 4 6
4 A 718 MET M + 0 0 -56.1 137.3 -179.8 96.9 46.0 104.9 0 0.0 0 0.0 0 0.0 0 0.0 5 7
5 A 719 SER S - 0 0 -178.4 -83.2 -179.9 -178.7 40.6 104.8 0 0.0 0 0.0 0 0.0 0 0.0 6 8
6 A 720 LYS K - 0 0 61.8 130.7 -179.9 -136.7 20.4 48.5 0 0.0 0 0.0 0 0.0 0 0.0 4 13
7 A 721 GLU E - 0 0 -121.8 146.6 -179.9 -129.5 12.3 157.2 0 0.0 0 0.0 0 0.0 0 0.0 4 17
8 A 722 PRO P - 0 0 -56.8 -46.6 -179.6 -153.4 31.8 24.3 0 0.0 0 0.0 0 0.0 0 0.0 4 19
9 A 723 ARG R - 0 0 67.2 63.1 -180.0 -132.3 14.5 7.8 0 0.0 0 0.0 0 0.0 0 0.0 6 29
10 A 724 ASP D t > T - 0 0 -49.1 108.8 -179.6 -162.4 17.4 104.5 0 0.0 14 -0.5 0 0.0 0 0.0 7 29
11 A 725 PRO P T T 4 T + 0 0 -87.8 33.1 179.8 108.0 57.6 92.5 0 0.0 0 0.0 0 0.0 0 0.0 10 34
12 A 726 ASP D T h > TS+ 0 0 -71.1 -84.5 179.0 9.4 93.9 14.3 0 0.0 16 -1.9 0 0.0 0 0.0 6 28
13 A 727 GLN Q H H > TS+ 0 0 -64.4 -37.1 179.3 63.7 128.3 29.0 0 0.0 17 -1.8 0 0.0 0 0.0 8 34
14 A 728 LEU L H H X > TS+ 0 0 -49.5 -64.0 179.4 37.5 108.4 15.5 10 -0.5 18 -2.3 0 0.0 17 -1.1 15 49
15 A 729 TYR Y H H > 3 TS+ 0 0 -57.8 -37.8 179.3 59.0 113.2 29.1 0 0.0 19 -2.4 0 0.0 0 0.0 12 45
16 A 730 SER S H H < 3 TS+ 0 0 -62.9 -26.2 178.8 44.9 110.1 38.3 12 -1.9 0 0.0 0 0.0 0 0.0 9 40
17 A 731 THR T H H X < TS+ 0 0 -80.2 -61.9 -179.7 42.5 114.9 15.3 13 -1.8 21 -3.9 14 -1.1 0 0.0 13 51
18 A 732 LEU L H H X TS+ 0 0 -50.5 -55.6 178.0 46.6 117.8 18.7 14 -2.3 22 -3.5 0 0.0 0 0.0 10 61
19 A 733 LYS K H H X TS+ 0 0 -56.1 -30.7 179.5 45.8 119.1 32.7 15 -2.4 23 -1.4 0 0.0 0 0.0 11 44
20 A 734 SER S H H > TS+ 0 0 -75.6 -64.4 178.5 40.7 115.3 9.8 0 0.0 24 -1.9 0 0.0 0 0.0 9 41
21 A 735 ILE I H H X TS+ 0 0 -50.7 -43.8 178.5 52.5 116.9 24.9 17 -3.9 25 -4.1 0 0.0 0 0.0 10 55
22 A 736 LEU L H H X TS+ 0 0 -58.5 -44.9 -179.7 57.4 103.9 23.3 18 -3.5 26 -2.3 0 0.0 0 0.0 11 54
23 A 737 GLN Q H H < TS+ 0 0 -51.7 -52.4 -179.3 24.5 122.3 22.1 19 -1.4 0 0.0 0 0.0 0 0.0 9 36
24 A 738 GLN Q H H < > TS+ 0 0 -80.5 -46.7 -179.4 64.4 115.7 24.8 20 -1.9 27 -2.5 0 0.0 0 0.0 8 33
25 A 739 VAL V H H < > TS+ 0 0 -43.3 -54.2 179.0 59.6 94.9 24.4 21 -4.1 28 -3.9 0 0.0 0 0.0 11 48
26 A 740 LYS K T h < 3 TS+ 0 0 -47.8 -27.2 178.2 28.5 121.7 37.4 22 -2.3 0 0.0 0 0.0 0 0.0 11 40
27 A 741 SER S T T < TS+ 0 0 -121.1 22.4 178.1 128.0 96.8 88.7 24 -2.5 0 0.0 0 0.0 0 0.0 8 26
28 A 742 HIS H t X T - 0 0 -81.2 141.5 179.8 -117.6 69.4 126.6 25 -3.9 30 -2.1 0 0.0 31 -1.0 8 35
29 A 743 GLN Q T T 3 TS+ 0 0 -80.7 76.2 -177.6 28.2 111.5 124.1 0 0.0 0 0.0 0 0.0 0 0.0 6 28
30 A 744 SER S T T 3 TS+ 0 0 157.8 -22.9 179.4 88.2 95.5 88.2 28 -2.1 0 0.0 0 0.0 0 0.0 11 36
31 A 745 ALA A t > < T + 0 0 -77.9 2.3 -179.4 103.9 57.3 64.9 28 -1.0 35 -2.8 0 0.0 0 0.0 13 49
32 A 746 TRP W T T 4 TS+ 0 0 -55.7 -30.1 179.4 47.1 81.4 37.3 0 0.0 0 0.0 0 0.0 0 0.0 9 37
33 A 747 PRO P T T 4 TS+ 0 0 -81.7 -30.6 179.8 47.7 113.1 35.4 0 0.0 0 0.0 0 0.0 0 0.0 10 47
34 A 748 PHE F T T 4 TS+ 0 0 -74.0 -45.5 -179.9 97.9 86.8 23.1 0 0.0 56 -0.6 0 0.0 0 0.0 10 57
35 A 749 MET M S t < TS+ 0 0 -48.7 117.2 -179.2 11.8 93.7 102.7 31 -2.8 0 0.0 0 0.0 0 0.0 10 39
36 A 750 GLU E S S S- 0 0 74.8 98.0 -179.1 -135.1 87.7 26.5 0 0.0 0 0.0 0 0.0 0 0.0 9 38
37 A 751 PRO P - 0 0 -68.5 -170.3 179.4 -40.6 48.6 82.1 0 0.0 0 0.0 0 0.0 0 0.0 11 42
38 A 752 VAL V - 0 0 -51.1 155.2 -179.4 -160.3 46.8 93.2 0 0.0 0 0.0 0 0.0 0 0.0 10 35
39 A 753 LYS K - 0 0 -106.8 -49.7 180.0 -90.7 47.2 37.1 0 0.0 0 0.0 0 0.0 0 0.0 6 20
40 A 754 ARG R S S S+ 0 0 165.7 -50.0 179.8 37.1 114.8 96.5 0 0.0 0 0.0 0 0.0 0 0.0 6 15
41 A 755 THR T S S S+ 0 0 -92.6 -41.6 179.8 60.3 109.3 33.2 0 0.0 0 0.0 0 0.0 0 0.0 6 12
42 A 756 GLU E S S S+ 0 0 -50.8 -57.0 -180.0 19.5 123.1 18.3 0 0.0 0 0.0 0 0.0 0 0.0 6 18
43 A 757 ALA A S t > TS+ 0 0 -119.5 79.5 179.8 160.4 70.2 134.4 0 0.0 46 -1.1 0 0.0 0 0.0 8 26
44 A 758 PRO P T T 3 TS+ 0 0 -63.8 -43.6 -180.0 45.9 80.7 24.9 0 0.0 0 0.0 0 0.0 0 0.0 7 16
45 A 759 GLY G T T > 3 TS+ 0 0 -93.5 39.0 -179.8 121.4 74.0 98.0 0 0.0 49 -0.8 0 0.0 0 0.0 6 22
46 A 760 TYR Y T T 4 < TS+ 0 0 -80.3 3.9 -178.9 46.2 77.5 67.3 43 -1.1 0 0.0 0 0.0 0 0.0 9 31
47 A 761 TYR Y T T 4 TS+ 0 0 -117.7 -22.1 179.5 58.2 103.1 53.5 0 0.0 0 0.0 0 0.0 0 0.0 9 26
48 A 762 GLU E T T 4 TS+ 0 0 -81.7 -19.7 -179.6 29.5 120.7 46.4 0 0.0 0 0.0 0 0.0 0 0.0 6 18
49 A 763 VAL V S t < TS+ 0 0 -115.9 -5.2 -177.1 70.3 114.7 66.5 45 -0.8 0 0.0 0 0.0 0 0.0 8 25
50 A 764 ILE I - 0 0 -122.5 140.8 178.9 -163.3 53.5 161.5 0 0.0 0 0.0 0 0.0 0 0.0 9 29
51 A 765 ARG R S S S+ 0 0 -84.0 -37.9 -180.0 14.9 93.7 33.0 0 0.0 0 0.0 0 0.0 0 0.0 7 30
52 A 766 SER S S S S- 0 0 -142.2 88.3 180.0 -151.4 71.8 137.2 0 0.0 54 -2.5 0 0.0 0 0.0 8 39
53 A 767 PRO P + 0 0 -60.8 77.1 -179.5 127.8 52.8 109.4 0 0.0 0 0.0 0 0.0 0 0.0 13 45
54 A 768 MET M + 0 0 -140.5 90.9 -179.5 154.5 17.5 139.4 52 -2.5 0 0.0 0 0.0 0 0.0 11 53
55 A 769 ASP D - 0 0 -78.6 -69.2 -179.6 -56.9 61.7 11.8 0 0.0 0 0.0 0 0.0 0 0.0 16 61
56 A 770 LEU L S S S+ 0 0 -159.5 -172.1 178.9 50.5 105.3 152.9 34 -0.6 58 -3.5 0 0.0 0 0.0 13 53
57 A 771 LYS K S h > TS+ 0 0 67.5 -61.9 -179.6 52.7 113.2 106.3 0 0.0 61 -1.9 0 0.0 0 0.0 10 40
58 A 772 THR T H H > TS+ 0 0 -71.0 -37.6 178.6 47.1 110.6 27.9 56 -3.5 62 -2.1 0 0.0 0 0.0 10 39
59 A 773 MET M H H > TS+ 0 0 -67.8 -48.5 179.7 53.2 109.4 19.0 0 0.0 63 -3.1 0 0.0 0 0.0 12 49
60 A 774 SER S H H > TS+ 0 0 -51.4 -53.3 179.6 46.5 111.2 20.3 0 0.0 64 -3.4 0 0.0 0 0.0 12 46
61 A 775 GLU E H H X TS+ 0 0 -53.6 -61.7 179.9 45.2 114.9 13.8 57 -1.9 65 -0.9 0 0.0 0 0.0 8 34
62 A 776 ARG R H H < >>TS+ 0 0 -47.6 -58.4 179.3 43.7 117.6 20.2 58 -2.1 65 -1.8 0 0.0 67 -1.3 10 39
63 A 777 LEU L H H < 35TS+ 0 0 -55.4 -43.0 179.5 66.9 102.9 25.3 59 -3.1 0 0.0 0 0.0 0 0.0 14 39
64 A 778 LYS K H H < 35TS+ 0 0 -50.0 -24.6 -179.4 29.5 115.5 41.1 60 -3.4 0 0.0 0 0.0 0 0.0 7 34
65 A 779 ASN N T h < <5TS- 0 0 -101.5 -104.6 -179.7 -78.7 117.8 49.5 62 -1.8 0 0.0 61 -0.9 0 0.0 7 26
66 A 780 ARG R T T 5TS+ 0 0 -160.4 36.7 -178.3 101.2 93.4 90.5 0 0.0 0 0.0 0 0.0 0 0.0 7 27
67 A 781 TYR Y S t TS+ 0 0 177.3 -92.5 -178.2 35.8 100.9 113.1 0 0.0 75 -2.0 0 0.0 0 0.0 13 45
72 A 786 LYS K H H > TS+ 0 0 -59.9 -23.8 -179.5 68.0 110.8 41.2 0 0.0 76 -1.0 0 0.0 0 0.0 9 40
73 A 787 LEU L H H > TS+ 0 0 -59.9 -59.7 -179.0 15.3 117.9 12.8 0 0.0 77 -0.5 0 0.0 0 0.0 9 45
74 A 788 PHE F H H > > TS+ 0 0 -80.5 -57.3 -177.7 59.2 122.4 19.1 68 -0.6 78 -2.2 0 0.0 77 -1.5 12 56
75 A 789 MET M H H X 3 TS+ 0 0 -42.4 -45.6 177.9 55.4 102.8 30.8 71 -2.0 79 -3.4 0 0.0 0 0.0 10 60
76 A 790 ALA A H H X 3 TS+ 0 0 -56.1 -38.3 178.0 49.0 109.2 26.9 72 -1.0 80 -1.7 0 0.0 0 0.0 11 46
77 A 791 ASP D H H X < TS+ 0 0 -65.6 -49.5 177.9 47.7 111.4 19.2 74 -1.5 81 -2.5 73 -0.5 0 0.0 13 60
78 A 792 LEU L H H X > TS+ 0 0 -54.7 -57.3 176.7 45.7 114.3 12.3 74 -2.2 82 -1.7 0 0.0 81 -0.6 11 72
79 A 793 GLN Q H H X 3 TS+ 0 0 -53.2 -33.3 178.6 52.3 113.7 32.1 75 -3.4 83 -3.1 0 0.0 0 0.0 11 56
80 A 794 ARG R H H X 3 TS+ 0 0 -73.1 -32.1 177.6 62.5 99.4 34.1 76 -1.7 84 -3.0 0 0.0 0 0.0 15 56
81 A 795 VAL V H H X < TS+ 0 0 -57.4 -44.8 179.1 31.9 115.7 22.3 77 -2.5 85 -1.3 78 -0.6 0 0.0 14 61
82 A 796 PHE F H H X TS+ 0 0 -77.2 -52.7 179.6 45.8 123.7 18.8 78 -1.7 86 -2.5 0 0.0 0 0.0 14 57
83 A 797 THR T H H X TS+ 0 0 -54.6 -56.8 179.8 48.6 114.0 15.9 79 -3.1 87 -1.8 0 0.0 0 0.0 9 47
84 A 798 ASN N H H X TS+ 0 0 -49.2 -54.1 179.8 49.9 112.1 21.5 80 -3.0 88 -2.9 0 0.0 0 0.0 11 48
85 A 799 CYS C H H < > TS+ 0 0 -49.6 -65.3 179.9 37.0 117.8 15.2 81 -1.3 88 -0.7 0 0.0 0 0.0 14 49
86 A 800 LYS K H H < 3 TS+ 0 0 -64.1 -13.9 180.0 53.5 119.7 49.9 82 -2.5 0 0.0 0 0.0 0 0.0 11 39
87 A 801 GLU E H H < 3 TS+ 0 0 -91.0 -28.3 -179.5 58.1 100.7 41.6 83 -1.8 0 0.0 0 0.0 0 0.0 8 39
88 A 802 TYR Y S h < < TS+ 0 0 -93.5 35.2 179.3 72.6 101.2 95.5 84 -2.9 0 0.0 85 -0.7 0 0.0 7 38
89 A 803 ASN N + 0 0 -125.8 -155.1 -177.6 162.6 36.5 111.5 0 0.0 0 0.0 0 0.0 0 0.0 10 28
90 A 804 ALA A S S S+ 0 0 163.0 -45.8 178.3 65.5 76.3 96.3 0 0.0 0 0.0 0 0.0 0 0.0 6 15
91 A 805 PRO P S S S- 0 0 -74.2 -13.4 -179.4 -113.6 108.8 51.1 0 0.0 0 0.0 0 0.0 0 0.0 4 12
92 A 806 GLU E + 0 0 80.8 40.7 179.6 171.5 54.8 30.1 0 0.0 0 0.0 0 0.0 0 0.0 7 19
93 A 807 SER S - 0 0 -62.7 -161.7 179.8 -78.4 54.8 73.5 0 0.0 0 0.0 0 0.0 0 0.0 8 23
94 A 808 GLU E S h > TS+ 0 0 -88.0 11.1 179.4 82.3 117.4 74.3 0 0.0 98 -1.3 0 0.0 0 0.0 6 28
95 A 809 TYR Y H H > TS+ 0 0 -80.7 -39.8 179.4 45.4 91.5 29.7 0 0.0 99 -1.4 0 0.0 0 0.0 11 37
96 A 810 TYR Y H H > TS+ 0 0 -74.7 -20.7 -179.5 59.0 110.0 44.7 0 0.0 100 -0.7 0 0.0 0 0.0 13 32
97 A 811 LYS K H H > > TS+ 0 0 -72.8 -53.4 -178.4 45.4 104.5 17.4 0 0.0 101 -0.8 0 0.0 100 -0.6 10 31
98 A 812 CYS C H H X > TS+ 0 0 -57.5 -50.0 -179.4 64.1 102.8 21.8 94 -1.3 101 -2.0 0 0.0 102 -1.8 12 42
99 A 813 ALA A H H X 3 TS+ 0 0 -43.3 -39.3 179.4 58.2 97.9 32.4 95 -1.4 103 -2.7 0 0.0 0 0.0 15 45
100 A 814 ASN N H H X < TS+ 0 0 -60.4 -37.2 179.9 41.5 111.5 30.0 96 -0.7 104 -2.4 97 -0.6 0 0.0 9 36
101 A 815 ILE I H H X < TS+ 0 0 -74.7 -63.6 178.4 43.0 116.9 9.9 98 -2.0 105 -2.7 97 -0.8 0 0.0 9 37
102 A 816 LEU L H H X TS+ 0 0 -49.4 -40.0 177.7 49.2 119.1 27.7 98 -1.8 106 -4.4 0 0.0 0 0.0 13 50
103 A 817 GLU E H H X >TS+ 0 0 -63.3 -55.3 178.2 50.4 108.2 11.9 99 -2.7 108 -1.1 0 0.0 107 -0.7 11 49
104 A 818 LYS K H H < 5TS+ 0 0 -50.6 -34.7 -179.9 38.7 121.1 33.5 100 -2.4 0 0.0 0 0.0 0 0.0 8 33
105 A 819 PHE F H H X 5TS+ 0 0 -80.7 -61.1 -178.1 29.9 126.9 16.4 101 -2.7 109 -2.1 0 0.0 0 0.0 9 41
106 A 820 PHE F H H X 5TS+ 0 0 -64.8 -68.9 -179.0 48.5 119.9 4.3 102 -4.4 110 -3.6 0 0.0 0 0.0 11 54
107 A 821 PHE F H H X 5TS+ 0 0 -43.4 -31.7 177.7 52.8 113.9 36.5 103 -0.7 111 -1.1 0 0.0 0 0.0 10 42
108 A 822 SER S H H > TS+ 0 0 -58.5 -32.2 177.7 59.5 98.1 34.3 106 -3.6 114 -2.1 0 0.0 115 -1.3 13 44
111 A 825 LYS K H H < 5TS+ 0 0 -62.0 -40.5 177.9 36.8 113.2 25.1 107 -1.1 0 0.0 0 0.0 0 0.0 9 29
112 A 826 GLU E H H < 5TS+ 0 0 -80.7 -26.3 179.9 51.0 118.9 41.9 108 -1.1 0 0.0 0 0.0 0 0.0 6 28
113 A 827 ALA A H H < 5TS- 0 0 -84.2 -18.3 -179.0 -130.7 105.4 48.6 109 -2.6 0 0.0 0 0.0 0 0.0 9 37
114 A 828 GLY G T h < 5T + 0 0 64.8 63.7 -178.5 122.5 60.3 5.1 110 -2.1 0 0.0 0 0.0 0 0.0 9 35
115 A 829 LEU L t 5555< 5-turns
3-turns >33< >>333< >33< >33<>33< >33< >>3< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >4>>X>XX<<<< >444< >444< >>>>X<<<< >>>>XXXXXXXXXX<<<< >>>>XXX 4-turns
summary S tThHHHHHHHHHHHHHhTtTTtTTTtS SSStTTTTTt SS ShHHHHHHHhTtS ShHHHHHHHHHHHHHHHHh SS hHHHHHH summary
sequence GSHMSKEPRDPDQLYSTLKSILQQVKSHQSAWPFMEPVKRTEAPGYYEVIRSPMDLKTMSERLKNRYYVSKKLFMADLQRVFTNCKEYNAPESEYYKCAN sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHHHHHHHHHHT S Kabs/Sand
chirality ++++++++++++-++- chirality
bends SSSSSSSSSSSSS S bends
turns TTTTTTTTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns < 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns XXXXX<<<< 4-turns
summary HHHHHHHHHHHHHhtS summary
sequence ILEKFFFSKIKEAGLIDK sequence
110