Secondary structure calculation program - copyright by David Keith Smith, 1989
1pmr-.pdb
1PMR TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 80
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 1 SER S 0 0 999.9 110.2 -180.0 999.9 999.9 999.9 0 0.0 78 -1.3 0 0.0 0 0.0 6 23
2 2 SER S - 0 0 -148.4 169.3 179.5 -75.2 999.9 161.3 0 0.0 4 -2.1 0 0.0 0 0.0 11 36
3 3 VAL V - 0 0 -69.4 86.0 178.7 -166.0 46.6 116.5 0 0.0 5 -2.2 0 0.0 0 0.0 13 48
4 4 ASP D + 0 0 -73.7 83.4 -177.8 167.2 23.2 120.0 2 -2.1 0 0.0 0 0.0 0 0.0 8 38
5 5 ILE I E E AA + 74 0 -105.7 138.3 180.0 158.5 6.0 147.9 3 -2.2 74 -1.5 74 -1.5 73 -1.0 11 51
6 6 LEU L E E AA - 72 0 -134.2 -157.8 -179.8 -91.7 48.8 121.5 0 0.0 0 0.0 0 0.0 0 0.0 11 50
7 7 VAL V e + 0 0 -127.6 68.8 179.6 151.2 51.6 121.3 71 -1.8 0 0.0 0 0.0 0 0.0 15 51
8 8 PRO P + 0 0 -81.8 20.0 -179.4 105.0 44.4 82.8 0 0.0 0 0.0 0 0.0 0 0.0 7 36
9 9 ASP D + 0 0 -86.1 16.6 -179.9 162.8 44.4 75.1 0 0.0 0 0.0 0 0.0 0 0.0 7 36
10 10 LEU L + 0 0 -40.0 100.4 -179.9 173.5 9.1 96.4 0 0.0 0 0.0 0 0.0 0 0.0 10 31
11 11 PRO P - 0 0 -79.1 -84.1 -179.9 -49.1 62.5 18.4 0 0.0 0 0.0 0 0.0 0 0.0 5 24
12 12 GLU E S S S+ 0 0 -148.8 33.9 -180.0 56.7 116.2 90.1 0 0.0 0 0.0 0 0.0 0 0.0 4 20
13 13 SER S - 0 0 -164.7 144.5 179.9 -166.4 46.7 163.2 0 0.0 0 0.0 0 0.0 0 0.0 6 24
14 14 VAL V + 0 0 -131.0 51.8 179.9 135.1 39.7 107.5 0 0.0 0 0.0 0 0.0 0 0.0 8 25
15 15 ALA A S S S- 0 0 -90.0 36.6 -179.9 -102.7 74.6 93.1 0 0.0 0 0.0 0 0.0 0 0.0 7 26
16 16 ASP D - 0 0 70.9 -174.7 179.9 -151.1 43.9 98.3 0 0.0 0 0.0 0 0.0 0 0.0 9 34
17 17 ALA A E E BB - 67 0 -170.5 -164.9 -179.6 -116.1 6.0 156.6 67 -0.9 67 -1.1 0 0.0 0 0.0 12 40
18 18 THR T E E BB - 66 0 -158.2 133.3 179.6 -118.3 22.8 159.9 0 0.0 20 -2.0 0 0.0 0 0.0 13 43
19 19 VAL V e - 0 0 -71.1 84.0 -179.5 -167.3 30.2 117.5 65 -1.5 64 -0.9 0 0.0 0 0.0 17 46
20 20 ALA A - 0 0 -39.4 -60.6 -179.8 -33.0 63.6 23.8 18 -2.0 0 0.0 38 -0.7 0 0.0 10 35
21 21 THR T B B A - 38 0 -169.1 129.6 178.4 -137.2 54.6 146.7 38 -1.3 38 -0.8 0 0.0 0 0.0 10 34
22 22 TRP W - 0 0 -69.5 -167.5 178.2 -147.5 9.5 85.3 0 0.0 0 0.0 0 0.0 0 0.0 11 48
23 23 HIS H + 0 0 -152.7 23.7 -179.4 104.9 61.5 86.6 0 0.0 0 0.0 0 0.0 0 0.0 7 42
24 24 LYS K - 0 0 -115.0 127.4 179.2 -138.4 60.9 159.9 0 0.0 0 0.0 0 0.0 0 0.0 11 45
25 25 LYS K t > T - 0 0 -72.4 175.9 -178.8 -68.1 49.2 99.4 0 0.0 28 -1.3 0 0.0 27 -1.2 7 29
26 26 PRO P T T 3 TS- 0 0 -70.5 95.6 179.2 -11.0 120.6 120.6 0 0.0 0 0.0 0 0.0 0 0.0 7 29
27 27 GLY G T T 3 TS+ 0 0 83.4 39.6 178.9 170.3 91.5 29.5 25 -1.2 0 0.0 0 0.0 0 0.0 10 29
28 28 ASP D t < T - 0 0 -65.5 -163.5 -179.3 -138.7 26.7 79.2 25 -1.3 0 0.0 54 -0.5 0 0.0 10 33
29 29 ALA A + 0 0 -163.4 82.2 -179.5 175.1 24.1 117.8 0 0.0 0 0.0 0 0.0 0 0.0 8 31
30 30 VAL V B B B - 53 0 -79.3 -170.8 179.7 -156.4 12.9 92.9 53 -2.1 53 -1.3 0 0.0 0 0.0 12 31
31 31 VAL V S S S- 0 0 -133.6 -107.0 179.5 -2.6 71.2 81.7 33 -0.5 33 -1.4 0 0.0 0 0.0 8 25
32 32 ARG R S S S+ 0 0 -92.4 62.0 -179.3 34.1 135.1 114.3 0 0.0 0 0.0 0 0.0 0 0.0 6 21
33 33 ASP D S S S- 0 0 153.7 96.1 -178.4 -172.2 73.8 93.3 31 -1.4 31 -0.5 0 0.0 0 0.0 9 27
34 34 GLU E - 0 0 -94.2 -165.5 -179.4 -42.0 44.4 97.7 50 -1.1 0 0.0 0 0.0 0 0.0 13 40
35 35 VAL V - 0 0 -51.9 162.7 178.7 -154.5 40.9 90.6 0 0.0 50 -1.2 0 0.0 0 0.0 12 49
36 36 LEU L B B C - 49 0 -139.8 59.8 -178.2 -164.0 19.4 118.1 0 0.0 0 0.0 0 0.0 0 0.0 10 48
37 37 VAL V - 0 0 -39.0 168.8 -179.9 -128.3 14.4 79.5 48 -0.8 0 0.0 0 0.0 0 0.0 13 56
38 38 GLU E B B A + 21 0 -131.7 111.1 -179.3 179.8 27.9 158.7 21 -0.8 21 -1.3 0 0.0 20 -0.7 12 45
39 39 ILE I - 0 0 -95.1 -165.0 -179.3 -117.4 27.2 98.5 46 -1.2 0 0.0 0 0.0 0 0.0 13 48
40 40 GLU E + 0 0 -141.4 99.7 -179.9 169.5 30.2 144.1 0 0.0 0 0.0 0 0.0 0 0.0 12 42
41 41 THR T S S S- 0 0 -102.6 44.4 179.4 -64.4 79.8 101.0 44 -1.6 0 0.0 0 0.0 0 0.0 15 38
42 42 ASP D S S S- 0 0 76.5 65.6 179.6 -25.0 114.1 9.8 0 0.0 0 0.0 0 0.0 0 0.0 7 27
43 43 LYS K S S S+ 0 0 86.5 -25.8 180.0 93.8 125.5 85.0 0 0.0 45 -0.9 0 0.0 0 0.0 5 23
44 44 VAL V - 0 0 -102.9 97.1 179.7 -172.2 57.6 141.5 0 0.0 41 -1.6 0 0.0 46 -0.8 6 28
45 45 VAL V - 0 0 -89.9 112.6 -180.0 -162.2 9.3 139.5 43 -0.9 0 0.0 0 0.0 0 0.0 9 39
46 46 LEU L - 0 0 -81.6 -175.7 -179.8 -129.3 9.5 98.5 44 -0.8 39 -1.2 0 0.0 0 0.0 11 44
47 47 GLU E - 0 0 -127.0 -178.4 179.9 -140.4 2.2 134.2 0 0.0 0 0.0 0 0.0 0 0.0 9 47
48 48 VAL V - 0 0 -149.5 79.0 -178.8 -178.8 20.1 124.7 0 0.0 50 -0.8 0 0.0 37 -0.8 11 54
49 49 PRO P B B C - 36 0 -82.5 106.4 177.3 -168.2 7.2 133.9 0 0.0 0 0.0 0 0.0 0 0.0 10 43
50 50 ALA A - 0 0 -75.3 -160.5 -179.8 -129.2 21.7 86.0 35 -1.2 34 -1.1 48 -0.8 0 0.0 11 47
51 51 SER S - 0 0 -138.5 12.8 179.4 -20.9 69.6 73.3 0 0.0 0 0.0 0 0.0 0 0.0 10 33
52 52 ALA A S S S+ 0 0 159.4 165.1 179.7 36.4 110.4 148.5 0 0.0 54 -2.0 0 0.0 0 0.0 12 33
53 53 ASP D B B B + 30 0 69.8 -86.5 180.0 172.3 50.5 116.8 30 -1.3 30 -2.1 0 0.0 0 0.0 15 37
54 54 GLY G + 0 0 63.0 -9.8 179.5 164.0 12.4 65.6 52 -2.0 28 -0.5 77 -1.1 0 0.0 18 43
55 55 ILE I - 0 0 -41.9 98.7 -178.4 -124.8 46.1 97.3 0 0.0 57 -0.8 0 0.0 0 0.0 14 39
56 56 LEU L + 0 0 -54.9 98.9 -179.8 140.1 61.3 108.2 0 0.0 0 0.0 0 0.0 0 0.0 13 42
57 57 ASP D + 0 0 -112.7 -41.5 -179.6 18.3 69.3 42.8 55 -0.8 0 0.0 0 0.0 0 0.0 10 34
58 58 ALA A B B D + 75 0 -136.8 94.0 178.8 170.8 59.7 138.8 75 -1.5 75 -1.5 0 0.0 60 -1.0 7 35
59 59 VAL V t > T + 0 0 -102.1 88.2 -178.9 175.2 1.3 137.4 0 0.0 62 -1.0 0 0.0 0 0.0 10 48
60 60 LEU L T T 3 TS+ 0 0 -69.8 -4.6 179.6 50.0 81.7 53.9 58 -1.0 0 0.0 0 0.0 0 0.0 9 37
61 61 GLU E T T 3 TS- 0 0 -127.4 50.7 -179.6 -176.6 77.6 107.6 73 -1.1 0 0.0 0 0.0 0 0.0 12 43
62 62 ASP D t X T - 0 0 -53.6 109.4 179.3 -62.4 61.5 107.6 59 -1.0 65 -1.0 0 0.0 0 0.0 10 43
63 63 GLU E T T 3 TS+ 0 0 8.6 109.1 178.7 30.8 133.9 52.0 0 0.0 0 0.0 0 0.0 0 0.0 10 40
64 64 GLY G T T 3 TS+ 0 0 116.5 -35.4 179.9 133.9 80.9 95.1 19 -0.9 0 0.0 0 0.0 0 0.0 9 31
65 65 THR T e < T - 0 0 -45.1 146.1 -179.8 -105.4 66.1 95.4 62 -1.0 19 -1.5 0 0.0 0 0.0 9 33
66 66 THR T E E BB + 18 0 -81.5 131.0 -179.5 149.2 57.0 129.2 0 0.0 0 0.0 0 0.0 0 0.0 9 34
67 67 VAL V E E BB - 17 0 -150.6 171.3 179.8 -166.2 23.1 160.1 17 -1.1 17 -0.9 0 0.0 0 0.0 14 42
68 68 THR T - 0 0 -139.7 -149.4 179.8 -52.8 52.9 119.7 0 0.0 70 -1.2 0 0.0 0 0.0 13 42
69 69 SER S S S S+ 0 0 -98.9 74.9 -179.8 24.7 129.9 125.9 0 0.0 0 0.0 0 0.0 0 0.0 14 37
70 70 ARG R S S S+ 0 0 159.4 -21.9 -180.0 102.6 95.5 82.4 68 -1.2 0 0.0 0 0.0 0 0.0 10 33
71 71 GLN Q S e S- 0 0 -71.4 -171.6 -179.5 -107.1 73.1 88.5 0 0.0 7 -1.8 0 0.0 0 0.0 9 40
72 72 ILE I E E AA - 6 0 -126.4 128.4 179.3 -154.9 10.7 166.9 0 0.0 0 0.0 0 0.0 0 0.0 11 43
73 73 LEU L E E A* - 0 0 -64.5 -40.5 -179.8 -90.3 63.1 22.5 5 -1.0 61 -1.1 0 0.0 0 0.0 13 54
74 74 GLY G E E AA - 5 0 150.3 176.2 -180.0 -83.7 38.6 149.9 5 -1.5 5 -1.5 0 0.0 0 0.0 12 52
75 75 ARG R B B D + 58 0 -117.2 142.6 -179.8 169.9 35.6 155.9 58 -1.5 58 -1.5 0 0.0 0 0.0 13 45
76 76 LEU L - 0 0 -112.4 -101.7 179.4 -54.9 49.6 60.1 0 0.0 0 0.0 0 0.0 0 0.0 15 43
77 77 ARG R + 0 0 -143.6 164.4 -179.5 157.8 52.3 160.8 0 0.0 54 -1.1 0 0.0 0 0.0 12 37
78 78 GLU E - 0 0 -166.7 -170.5 180.0 -149.1 18.2 158.5 1 -1.3 0 0.0 0 0.0 0 0.0 11 32
79 79 GLY G 0 0 -148.8 -145.3 180.0 999.9 999.9 123.9 0 0.0 0 0.0 0 0.0 0 0.0 6 24
80 80 ASN N 0 0 73.3 999.9 999.9 999.9 999.9 41.6 0 0.0 0 0.0 0 0.0 0 0.0 3 14
1pmr-.pdb
1PMR TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EE S S EE B TT BSSS B B SSS B SB B TT TT EE SSSEEEB Kabs/Sand
chirality --++-++++-+-+--------+---+-+--+-----+-+--+--------+++-+++++--++-+--++----+-+- chirality
bends S S SS SSS SSS S SS SS SSS bends
turns TTTT TTTTTTT turns
5-turns 5-turns
3-turns >33< >33X33< 3-turns
bridge-2 bridge-2
bridge-1 AA BB A B C A C B D BB A*AD bridge-1
sheets AA BB BB AAA sheets
4-turns 4-turns
summary EEe S S EEe B tTTt BSSS B B SSS B SB BtTTtTTeEE SSeEEEB summary
sequence SSVDILVPDLPESVADATVATWHKKPGDAVVRDEVLVEIETDKVVLEVPASADGILDAVLEDEGTTVTSRQILGRLREGN sequence
10 20 30 40 50 60 70 80