Secondary structure calculation program - copyright by David Keith Smith, 1989
1k3bA.pdb
1K3B HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 119
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 1 ASP D 0 0 999.9 155.3 175.6 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 4 20
2 A 2 THR T - 0 0 -97.0 174.3 179.7 -98.0 999.9 124.9 0 0.0 0 0.0 0 0.0 0 0.0 4 30
3 A 3 PRO P S S S+ 0 0 -74.1 1.3 -177.6 118.5 88.5 59.3 0 0.0 0 0.0 0 0.0 0 0.0 7 30
4 A 4 ALA A + 0 0 -75.0 135.6 178.7 179.7 38.9 116.3 0 0.0 0 0.0 0 0.0 0 0.0 13 33
5 A 5 ASN N + 0 0 -130.7 66.7 -178.7 160.5 25.2 126.5 0 0.0 0 0.0 0 0.0 0 0.0 7 32
6 A 6 CYS C - 0 0 -92.1 158.2 -178.2 -130.9 27.8 122.8 65 -2.3 0 0.0 0 0.0 0 0.0 10 36
7 A 7 THR T h > T - 0 0 -110.0 164.7 177.5 -113.9 21.6 134.4 0 0.0 11 -1.2 0 0.0 0 0.0 8 36
8 A 8 TYR Y H H > TS+ 0 0 -56.8 -41.4 179.9 54.2 119.0 29.5 0 0.0 12 -1.3 0 0.0 0 0.0 8 38
9 A 9 LEU L H H 4 TS+ 0 0 -65.4 -35.1 177.8 58.6 100.9 27.7 0 0.0 0 0.0 0 0.0 0 0.0 5 34
10 A 10 ASP D H H 4 TS+ 0 0 -59.2 -32.1 -178.8 49.2 108.3 33.0 0 0.0 0 0.0 0 0.0 0 0.0 9 40
11 A 11 LEU L H H < TS+ 0 0 -79.7 -29.2 179.6 94.1 88.6 42.2 7 -1.2 0 0.0 0 0.0 0 0.0 10 53
12 A 12 LEU L S h < TS+ 0 0 -68.3 134.4 179.1 45.0 72.3 117.8 8 -1.3 0 0.0 0 0.0 0 0.0 10 42
13 A 13 GLY G E E AA S- 44 0 137.5 -158.9 179.8 -28.1 96.0 158.2 44 -1.8 44 -2.7 0 0.0 0 0.0 11 38
14 A 14 THR T E E AA - 43 0 -103.3 131.4 179.8 -172.5 51.3 149.1 119 -1.4 118 -2.4 0 0.0 0 0.0 11 38
15 A 15 TRP W E E AAB - 42 117 -121.7 142.6 176.2 -150.9 14.2 159.1 42 -2.9 42 -2.4 0 0.0 17 -0.5 13 51
16 A 16 VAL V E E AAB - 41 116 -113.5 121.1 179.8 -161.4 13.2 167.3 116 -2.6 116 -1.9 0 0.0 18 -0.5 12 43
17 A 17 PHE F E E AAB - 40 115 -105.0 121.0 178.0 -157.1 3.9 157.5 40 -2.7 40 -1.8 15 -0.5 19 -0.6 12 58
18 A 18 GLN Q E E AAB - 39 114 -99.6 121.7 -173.9 -156.5 17.6 155.8 114 -2.7 114 -1.9 16 -0.5 0 0.0 12 41
19 A 19 VAL V E E AAB + 38 113 -107.8 126.8 178.9 171.2 18.3 150.5 38 -3.7 37 -2.3 17 -0.6 38 -1.9 13 45
20 A 20 GLY G e + 0 0 -101.7 -139.5 175.7 31.2 48.5 79.8 112 -3.2 0 0.0 0 0.0 0 0.0 13 38
21 A 21 SER S - 0 0 22.2 -153.3 177.9 -160.4 50.9 61.7 0 0.0 0 0.0 0 0.0 0 0.0 11 37
22 A 22 SER S + 0 0 145.3 56.2 -179.7 106.0 44.1 60.7 0 0.0 0 0.0 0 0.0 0 0.0 9 35
23 A 23 GLY G B B A - 110 0 -125.7 -147.4 179.0 -61.5 68.0 102.3 110 -1.0 110 -3.6 0 0.0 0 0.0 10 27
24 A 24 SER S t > T - 0 0 -97.0 178.8 179.6 -91.9 56.8 114.4 0 0.0 28 -1.4 0 0.0 0 0.0 10 23
25 A 25 GLN Q T T 4 TS+ 0 0 -65.4 -13.3 -178.3 40.2 132.5 50.5 0 0.0 0 0.0 0 0.0 0 0.0 10 28
26 A 26 ARG R T T 4 TS+ 0 0 -106.5 -24.8 179.4 59.7 108.7 52.7 0 0.0 0 0.0 0 0.0 0 0.0 6 19
27 A 27 ASP D T T 4 TS+ 0 0 -76.3 -24.8 -177.8 43.2 111.0 44.3 0 0.0 0 0.0 0 0.0 0 0.0 6 22
28 A 28 VAL V t < T + 0 0 -125.2 158.7 175.9 176.5 51.4 147.8 24 -1.4 0 0.0 0 0.0 0 0.0 12 30
29 A 29 ASN N - 0 0 -161.5 111.1 -177.0 -148.0 21.8 142.4 0 0.0 31 -1.5 0 0.0 0 0.0 7 32
30 A 30 CYS C + 0 0 -86.8 68.0 178.5 118.4 59.1 121.6 0 0.0 0 0.0 0 0.0 0 0.0 11 38
31 A 31 SER S S S S+ 0 0 -102.5 -17.3 -178.3 10.7 92.1 51.8 29 -1.5 0 0.0 0 0.0 0 0.0 5 31
32 A 32 VAL V S S S- 0 0 -123.0 -58.4 179.4 -144.1 82.3 42.1 0 0.0 34 -0.5 0 0.0 0 0.0 5 28
33 A 33 MET M + 0 0 120.9 -90.8 -178.5 179.2 23.2 155.3 0 0.0 0 0.0 0 0.0 0 0.0 10 37
34 A 34 GLY G + 0 0 92.1 -163.5 -179.7 6.1 47.9 123.1 32 -0.5 0 0.0 0 0.0 0 0.0 5 25
35 A 35 PRO P - 0 0 -56.1 149.1 -178.8 -142.3 67.7 96.9 0 0.0 0 0.0 0 0.0 0 0.0 6 25
36 A 36 GLN Q - 0 0 -124.1 138.7 -176.3 -178.2 20.6 161.3 0 0.0 0 0.0 0 0.0 0 0.0 9 29
37 A 37 GLU E + 0 0 -105.4 -23.6 -178.1 23.4 64.2 48.4 19 -2.3 0 0.0 0 0.0 0 0.0 8 23
38 A 38 LYS K E E AA - 19 0 -150.0 157.8 -179.7 -141.5 54.9 172.8 19 -1.9 19 -3.7 0 0.0 0 0.0 7 26
39 A 39 LYS K E E AA - 18 0 -115.2 145.5 176.9 -172.5 14.2 147.2 0 0.0 0 0.0 0 0.0 0 0.0 8 32
40 A 40 VAL V E E AA - 17 0 -140.9 120.9 179.2 -151.1 11.5 163.2 17 -1.8 17 -2.7 0 0.0 0 0.0 9 45
41 A 41 VAL V E E AA - 16 0 -95.6 132.3 177.3 -175.8 15.7 144.5 0 0.0 53 -0.7 0 0.0 0 0.0 10 43
42 A 42 VAL V E E AAC - 15 52 -130.5 142.0 179.7 -152.3 14.6 171.0 15 -2.4 15 -2.9 0 0.0 0 0.0 12 54
43 A 43 TYR Y E E AAC - 14 51 -113.2 125.9 -179.1 -161.8 9.2 163.0 51 -3.1 51 -2.1 0 0.0 45 -0.5 11 46
44 A 44 LEU L E E AAC - 13 50 -111.3 123.1 -177.8 -166.4 12.3 160.2 13 -2.7 13 -1.8 0 0.0 0 0.0 14 48
45 A 45 GLN Q E E >A C T - 0 49 -121.8 143.7 179.4 -63.8 33.4 154.9 49 -3.0 49 -1.8 43 -0.5 0 0.0 9 36
46 A 46 LYS K T T 4 TS+ 0 0 -20.9 130.3 -174.3 5.6 112.4 71.5 0 0.0 48 -1.0 0 0.0 0 0.0 6 24
47 A 47 LEU L T T 4 TS- 0 0 83.7 -83.8 -178.9 -41.2 132.6 154.3 0 0.0 0 0.0 0 0.0 0 0.0 4 25
48 A 48 ASP D T e 4 TS+ 0 0 -162.0 28.4 180.0 127.9 84.4 74.3 46 -1.0 60 -1.3 0 0.0 0 0.0 9 30
49 A 49 THR T E E T - 42 0 -118.2 -172.2 -179.5 -87.2 39.9 124.8 56 -1.5 55 -1.2 0 0.0 0 0.0 11 36
53 A 53 ASP D T e 3 TS+ 0 0 -68.3 -28.8 180.0 64.2 119.0 38.7 41 -0.7 0 0.0 0 0.0 0 0.0 7 23
54 A 54 LEU L T T 3 TS- 0 0 -75.8 2.5 179.4 -107.3 119.3 65.6 0 0.0 0 0.0 0 0.0 0 0.0 4 17
55 A 55 GLY G t < T + 0 0 84.4 7.1 179.2 149.7 69.6 56.3 52 -1.2 0 0.0 0 0.0 0 0.0 6 19
56 A 56 ASN N e - 0 0 -74.8 146.1 -179.8 -148.8 32.6 118.0 0 0.0 52 -1.5 0 0.0 0 0.0 9 24
57 A 57 SER S E E AD + 51 0 -118.4 147.6 -179.3 134.0 29.8 153.8 0 0.0 0 0.0 0 0.0 0 0.0 10 28
58 A 58 GLY G E E AD - 50 0 -161.2 -155.2 -178.3 -86.3 40.6 142.7 50 -3.0 50 -2.3 0 0.0 0 0.0 11 32
59 A 59 HIS H E E ADE - 49 71 -134.8 164.8 177.7 -174.8 24.3 148.2 71 -2.1 71 -2.9 0 0.0 0 0.0 11 36
60 A 60 PHE F E E A E - 0 70 -150.7 164.8 175.3 -168.9 4.0 164.9 48 -1.3 0 0.0 0 0.0 0 0.0 12 46
61 A 61 THR T E E A E - 0 69 -154.1 142.3 174.3 -124.5 25.4 165.7 69 -1.7 69 -2.1 0 0.0 0 0.0 8 38
62 A 62 ILE I E E A E - 0 68 -80.6 155.5 179.4 -130.5 26.6 124.8 0 0.0 64 -0.7 0 0.0 0 0.0 11 42
63 A 63 ILE I E E >A E> T - 0 67 -111.2 96.3 -177.1 -69.6 59.1 155.0 67 -3.1 66 -2.4 0 0.0 67 -0.9 8 36
64 A 64 TYR Y T T 4 3 TS- 0 0 54.9 -117.9 178.9 -44.5 98.6 111.1 62 -0.7 0 0.0 0 0.0 0 0.0 5 25
65 A 65 ASN N T T 4 3 TS+ 0 0 -124.7 15.5 -174.3 83.3 127.7 82.1 0 0.0 6 -2.3 0 0.0 0 0.0 10 34
66 A 66 GLN Q T e 4 < TS- 0 0 -91.2 -41.9 -176.5 -53.7 98.6 37.5 63 -2.4 81 -2.7 0 0.0 0 0.0 13 38
67 A 67 GLY G E E T - 0 75 -154.6 132.1 177.1 -4.6 60.1 168.9 75 -2.6 75 -1.6 70 -0.6 0 0.0 12 39
73 A 73 ASN N T T 3 TS- 0 0 51.9 46.7 -179.7 -52.9 126.9 29.7 0 0.0 0 0.0 0 0.0 0 0.0 7 32
74 A 74 ASP D T e 3 TS+ 0 0 63.7 20.0 176.0 103.6 119.1 49.6 0 0.0 105 -2.6 0 0.0 0 0.0 7 30
75 A 75 TYR Y E E AFG< T - 72 104 -129.4 148.0 178.8 -147.8 58.4 159.6 72 -1.6 72 -2.6 0 0.0 0 0.0 10 42
76 A 76 LYS K E E AFG - 71 103 -118.2 126.5 179.3 -160.8 12.2 170.9 103 -2.7 103 -1.6 0 0.0 0 0.0 12 49
77 A 77 TRP W E E AFG + 70 102 -109.5 131.9 175.9 172.4 13.8 157.1 70 -2.8 70 -2.2 0 0.0 0 0.0 12 64
78 A 78 PHE F E E AFG + 69 101 -140.7 138.8 177.7 143.8 7.9 175.6 101 -2.2 101 -2.2 0 0.0 0 0.0 11 55
79 A 79 ALA A E E AF - 68 0 -165.5 153.6 177.7 -117.7 40.7 167.6 68 -1.2 68 -1.8 0 0.0 0 0.0 13 59
80 A 80 PHE F E E AF - 67 0 -92.4 149.3 177.7 -98.3 44.2 135.9 0 0.0 98 -2.9 0 0.0 0 0.0 11 53
81 A 81 PHE F E E AH - 97 0 -65.8 148.8 -176.5 -92.2 53.7 111.7 66 -2.7 0 0.0 0 0.0 0 0.0 15 51
82 A 82 LYS K E E AH + 93 0 -70.0 144.2 176.3 166.2 48.1 107.0 96 -2.2 93 -3.1 93 -1.0 0 0.0 12 46
83 A 83 TYR Y E E AH - 92 0 -152.2 148.6 -179.1 -149.5 19.3 166.5 0 0.0 0 0.0 0 0.0 0 0.0 11 35
84 A 84 LYS K E E AH - 91 0 -127.0 128.7 178.0 -155.0 2.5 171.7 91 -2.4 91 -1.8 0 0.0 86 -0.8 8 25
85 A 85 GLU E E E AH + 90 0 -104.3 104.4 179.5 174.2 15.0 151.3 0 0.0 0 0.0 0 0.0 0 0.0 8 16
86 A 86 GLU E S e S- 0 0 -98.5 39.1 -178.8 -65.7 74.7 99.6 89 -2.5 0 0.0 84 -0.8 0 0.0 6 12
87 A 87 GLY G S S S- 0 0 75.8 97.6 -179.5 -12.9 115.5 29.4 0 0.0 89 -0.8 0 0.0 0 0.0 5 10
88 A 88 SER S S S S+ 0 0 71.5 -29.9 179.0 97.7 118.1 86.4 0 0.0 90 -0.7 0 0.0 0 0.0 5 10
89 A 89 LYS K e - 0 0 -93.5 115.5 179.1 -170.4 57.1 146.2 87 -0.8 86 -2.5 0 0.0 0 0.0 7 14
90 A 90 VAL V E E AH - 85 0 -109.9 132.0 178.7 -173.7 5.0 154.7 88 -0.7 0 0.0 0 0.0 0 0.0 10 20
91 A 91 THR T E E AH - 84 0 -126.1 129.2 -179.6 -156.2 8.1 172.5 84 -1.8 84 -2.4 0 0.0 0 0.0 7 24
92 A 92 THR T E E AH - 83 0 -103.5 146.5 178.2 -164.0 4.0 139.7 0 0.0 0 0.0 0 0.0 0 0.0 11 33
93 A 93 TYR Y E E AH > T - 82 0 -132.2 101.3 -179.8 -179.5 8.7 153.3 82 -3.1 96 -1.2 0 0.0 82 -1.0 10 39
94 A 94 CYS C E E A* 3 TS+ 0 0 -77.7 -6.2 178.3 62.9 83.2 57.2 0 0.0 0 0.0 0 0.0 0 0.0 12 43
95 A 95 ASN N E E A* 3 TS+ 0 0 -98.1 7.3 179.4 46.0 107.8 73.9 0 0.0 117 -3.2 0 0.0 0 0.0 10 42
96 A 96 GLU E E E A*B< TS- 0 116 -143.3 166.4 179.3 -136.1 71.7 158.0 93 -1.2 82 -2.2 0 0.0 0 0.0 11 50
97 A 97 THR T E E AH - 81 0 -123.7 160.8 173.4 -120.5 16.6 146.4 115 -1.7 0 0.0 0 0.0 0 0.0 15 54
98 A 98 MET M e - 0 0 -79.5 179.8 177.4 -61.4 68.5 107.2 80 -2.9 0 0.0 0 0.0 0 0.0 11 51
99 A 99 THR T S S S- 0 0 -67.2 129.4 -180.0 -169.4 72.8 121.7 0 0.0 0 0.0 0 0.0 0 0.0 13 45
100 A 100 GLY G E E A I - 0 113 -116.1 -179.6 -178.7 -110.2 20.0 128.2 113 -3.1 113 -1.6 0 0.0 0 0.0 13 52
101 A 101 TRP W E E AGI + 78 112 -115.9 132.5 177.1 179.9 25.1 156.4 78 -2.2 78 -2.2 0 0.0 0 0.0 12 52
102 A 102 VAL V E E AGI + 77 111 -130.5 134.9 -180.0 153.0 15.3 172.3 111 -2.3 111 -1.8 0 0.0 0 0.0 12 57
103 A 103 HIS H E E AGI - 76 110 -156.5 156.2 -179.4 -88.2 47.6 166.8 76 -1.6 76 -2.7 0 0.0 0 0.0 13 41
104 A 104 ASP D E E AG > T - 75 0 -64.8 161.3 -179.2 -99.7 50.1 103.5 109 -1.6 107 -1.8 0 0.0 0 0.0 11 31
105 A 105 VAL V T e 3 TS+ 0 0 -56.5 -21.5 178.3 54.9 124.3 45.6 74 -2.6 0 0.0 0 0.0 0 0.0 8 25
106 A 106 LEU L T T 3 TS- 0 0 -83.6 -19.9 -176.9 -122.1 110.1 44.5 0 0.0 0 0.0 0 0.0 0 0.0 5 20
107 A 107 GLY G S t < TS+ 0 0 86.6 19.1 -179.8 119.3 76.9 48.4 104 -1.8 0 0.0 0 0.0 0 0.0 8 27
108 A 108 ARG R + 0 0 -79.1 -67.3 -179.9 37.3 68.2 10.8 0 0.0 0 0.0 0 0.0 0 0.0 9 24
109 A 109 ASN N S e S- 0 0 -95.5 128.9 -177.8 -178.6 72.8 142.4 0 0.0 104 -1.6 0 0.0 0 0.0 10 29
110 A 110 TRP W E E AAI + 23 103 -121.4 162.5 177.7 168.6 8.8 145.1 23 -3.6 23 -1.0 0 0.0 0 0.0 15 39
111 A 111 ALA A E E A I - 0 102 -165.7 163.8 179.6 -116.2 30.0 161.9 102 -1.8 102 -2.3 0 0.0 0 0.0 15 46
112 A 112 CYS C E E A I + 0 101 -108.8 151.6 -179.1 176.1 34.5 147.0 0 0.0 20 -3.2 0 0.0 0 0.0 16 49
113 A 113 PHE F E E ABI - 19 100 -150.5 162.4 174.5 -147.4 23.0 166.0 100 -1.6 100 -3.1 0 0.0 0 0.0 15 53
114 A 114 THR T E E AB - 18 0 -132.2 141.6 -178.9 -150.5 20.1 171.4 18 -1.9 18 -2.7 0 0.0 0 0.0 14 54
115 A 115 GLY G E E AB - 17 0 -118.1 147.4 177.8 -173.0 12.0 152.3 0 0.0 97 -1.7 0 0.0 0 0.0 11 55
116 A 116 LYS K E E ABB - 16 96 -135.3 130.8 180.0 -123.7 28.1 177.1 16 -1.9 16 -2.6 0 0.0 118 -0.5 10 45
117 A 117 LYS K E E AB - 15 0 -76.8 122.0 -179.8 -168.5 18.9 132.8 95 -3.2 0 0.0 0 0.0 0 0.0 10 41
118 A 118 VAL V e 0 0 -103.4 39.8 -179.5 999.9 999.9 101.0 14 -2.4 0 0.0 116 -0.5 0 0.0 7 28
119 A 119 GLY G 0 0 94.8 999.9 999.9 999.9 999.9 140.9 0 0.0 14 -1.4 0 0.0 0 0.0 5 22
1k3bA.pdb
1K3B HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S HHHHSEEEEEEE B TTT SS EEEEEEEETTTEEEETT EEEEEEETTTEEEEEETTEEEEEEEEEEESSS EEEEEEEE SE Kabs/Sand
chirality -+++--+++++------++-+--++++-++-++--+--------+-+-+--+-+-+-------+-----+--+--++---+--+--+-----++----- chirality
bends S SSSSSS SSS SS SSS SS SSS SS SSS SSS S bends
turns TTTTTT TTTTT TTTTT TTTT TTTTT TTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33< 3-turns
bridge-2 BBBBB CCCC DDD EEEEE FFFFFF GGGG B I bridge-2
bridge-1 AAAAAAA A AAAAAAA CCCC DDD EEEEE FFFFFFHHHHH HHHH***H bridge-1
sheets AAAAAAA AAAAAAAA AAAA AAAAAAA AAAAAA AAAAAAAAAAA AAAAAAAA A sheets
4-turns >>44<< >444< >444< >444< 4-turns
summary S hHHHHhEEEEEEEe BtTTTt SS EEEEEEEETTeEEEEeTteEEEEEEETTeEEEEEETeEEEEEEEEEEEeSSeEEEEEEEEeSE summary
sequence DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTG sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEETTS SEEEEEEEE Kabs/Sand
chirality ++--+-++-+-+----- chirality
bends SSS S bends
turns TTTT turns
5-turns 5-turns
3-turns >33< 3-turns
bridge-2 III IIII B bridge-2
bridge-1 GGGG A BBBBB bridge-1
sheets AAAA AAAAAAAA sheets
4-turns 4-turns
summary EEEEeTt eEEEEEEEEe summary
sequence WVHDVLGRNWACFTGKKVG sequence
110