Secondary structure calculation program - copyright by David Keith Smith, 1989
1rot-.pdb
1ROT ROTAMASE (ISOMERASE) 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 21 GLY G 0 0 999.9 45.6 -168.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 29
2 22 VAL V e - 0 0 -82.4 164.1 177.5 -160.7 999.9 100.7 0 0.0 14 -2.3 0 0.0 0 0.0 6 33
3 23 ASP D E E AA + 13 0 -148.0 143.1 179.3 172.8 17.6 174.2 0 0.0 0 0.0 0 0.0 0 0.0 7 32
4 24 ILE I E E AA + 12 0 -147.7 76.0 176.1 66.5 63.3 133.8 12 -2.6 12 -1.3 0 0.0 0 0.0 11 30
5 25 SER S S t > TS+ 0 0 -159.7 -63.0 173.2 50.3 87.0 79.9 0 0.0 9 -0.8 0 0.0 0 0.0 10 28
6 26 PRO P T T 4 TS+ 0 0 -70.8 22.9 179.9 35.6 125.7 77.6 0 0.0 0 0.0 0 0.0 0 0.0 5 17
7 27 LYS K T T 4 TS+ 0 0 -132.3 -72.5 177.8 7.5 138.1 60.9 0 0.0 0 0.0 0 0.0 0 0.0 5 12
8 28 GLN Q T T 4 TS- 0 0 -93.2 -17.8 -179.5 -115.8 97.6 50.7 0 0.0 0 0.0 0 0.0 0 0.0 6 15
9 29 ASP D t < T + 0 0 87.0 27.7 176.7 139.4 65.5 45.7 5 -0.8 0 0.0 0 0.0 0 0.0 7 21
10 30 GLU E - 0 0 -90.1 31.5 174.5 -117.5 65.1 91.4 0 0.0 0 0.0 0 0.0 0 0.0 8 31
11 31 GLY G e + 0 0 50.5 25.7 -177.5 95.6 69.2 57.2 0 0.0 87 -2.6 0 0.0 0 0.0 12 37
12 32 VAL V E E AAB - 4 86 -161.0 148.9 174.1 -173.1 43.4 168.9 4 -1.3 4 -2.6 0 0.0 0 0.0 13 45
13 33 LEU L E E AAB - 3 85 -121.6 111.3 179.9 -162.2 24.0 172.6 85 -2.2 85 -1.8 0 0.0 15 -0.6 12 42
14 34 LYS K E E A B - 0 84 -104.8 114.5 -175.5 -152.1 9.8 153.3 2 -2.3 0 0.0 0 0.0 0 0.0 12 45
15 35 VAL V E E A B - 0 83 -86.2 129.9 174.6 -137.2 7.5 133.7 83 -2.8 83 -1.7 13 -0.6 17 -0.6 10 37
16 36 ILE I E E A B + 0 82 -87.4 123.9 178.1 148.5 40.7 138.5 0 0.0 0 0.0 0 0.0 0 0.0 9 33
17 37 LYS K E E A * S+ 0 0 -115.8 -52.3 175.5 25.2 78.0 45.7 81 -1.7 19 -0.6 15 -0.6 0 0.0 7 27
18 38 ARG R E E A B S- 0 81 -114.7 100.4 -178.6 -158.1 85.9 163.2 81 -2.0 81 -2.0 0 0.0 0 0.0 7 30
19 39 GLU E - 0 0 -42.7 -90.7 -175.1 -55.7 37.9 17.5 17 -0.6 77 -0.6 0 0.0 0 0.0 9 30
20 40 GLY G + 0 0 -160.0 158.2 179.1 175.1 39.2 167.5 0 0.0 0 0.0 0 0.0 0 0.0 10 31
21 41 THR T + 0 0 -145.3 -32.2 -179.4 41.5 64.7 55.1 78 -1.1 0 0.0 0 0.0 0 0.0 8 24
22 42 GLY G S S S- 0 0 -88.3 -106.9 -174.8 -46.9 105.5 39.5 78 -1.4 0 0.0 0 0.0 0 0.0 7 21
23 43 THR T S S S- 0 0 -146.1 95.1 171.6 -53.8 85.4 147.9 0 0.0 0 0.0 0 0.0 0 0.0 7 21
24 44 GLU E - 0 0 73.3 175.8 175.6 -62.7 61.7 79.8 0 0.0 78 -1.7 0 0.0 0 0.0 7 27
25 45 THR T - 0 0 -96.2 152.9 -175.2 -100.0 56.9 147.8 0 0.0 0 0.0 0 0.0 0 0.0 9 39
26 46 PRO P - 0 0 -77.2 172.3 -179.2 -127.8 28.8 92.0 0 0.0 0 0.0 0 0.0 0 0.0 12 40
27 47 MET M t > T - 0 0 -113.0 166.5 177.0 -76.7 37.5 129.8 0 0.0 30 -1.6 0 0.0 0 0.0 7 30
28 48 ILE I T T 3 TS+ 0 0 -63.8 131.6 -172.6 23.0 121.5 115.0 0 0.0 0 0.0 0 0.0 0 0.0 7 30
29 49 GLY G T T 3 TS+ 0 0 84.4 12.6 -178.0 146.4 92.0 56.6 60 -1.6 0 0.0 0 0.0 0 0.0 8 27
30 50 ASP D e < T - 0 0 -83.2 144.9 174.6 -122.6 51.9 121.4 27 -1.6 60 -2.5 0 0.0 0 0.0 10 35
31 51 ARG R E E AC - 59 0 -83.6 127.4 -172.3 -172.8 38.7 136.1 0 0.0 0 0.0 0 0.0 0 0.0 10 33
32 52 VAL V E E AC - 58 0 -130.5 142.4 -178.6 -148.9 23.6 165.4 58 -2.5 58 -1.6 0 0.0 34 -0.6 13 44
33 53 PHE F E E ACD + 57 115 -116.7 104.1 -174.4 170.0 33.2 153.4 115 -2.4 114 -2.3 0 0.0 115 -0.7 12 40
34 54 VAL V E E ACD - 56 113 -106.6 170.5 168.8 -148.1 31.2 120.3 56 -1.4 56 -1.9 32 -0.6 0 0.0 13 50
35 55 HIS H E E A D - 0 112 -139.9 116.5 -174.0 -166.5 28.4 153.9 112 -2.3 112 -2.9 0 0.0 0 0.0 12 42
36 56 TYR Y E E A D - 0 111 -114.9 149.0 163.5 -176.3 25.3 144.0 0 0.0 49 -2.0 0 0.0 50 -0.5 14 46
37 57 THR T E E AED - 48 110 -120.0 146.3 178.9 -170.4 25.5 162.3 110 -1.9 110 -2.1 0 0.0 0 0.0 12 36
38 58 GLY G E E AED + 47 109 -153.5 141.8 -174.4 179.9 13.6 168.1 47 -2.7 47 -1.6 0 0.0 0 0.0 12 46
39 59 TRP W E E A*D - 0 108 -130.2 149.5 168.4 -122.4 25.5 156.0 108 -2.9 108 -2.0 0 0.0 0 0.0 12 33
40 60 LEU L E E >AED> T - 44 107 -80.8 168.3 178.5 -96.1 45.7 118.7 44 -2.4 43 -1.9 0 0.0 44 -0.6 12 35
41 61 LEU L T e 4 3 TS+ 0 0 -60.4 -27.3 172.2 63.6 122.0 40.1 106 -1.7 0 0.0 0 0.0 0 0.0 9 31
42 62 ASP D T T 4 3 TS- 0 0 -74.1 3.3 -176.3 -99.0 124.3 65.1 0 0.0 0 0.0 0 0.0 0 0.0 4 20
43 63 GLY G T T 4 < TS+ 0 0 77.6 42.1 -177.9 144.7 76.0 28.4 40 -1.9 45 -0.5 0 0.0 0 0.0 6 21
44 64 THR T E E AE > T - 37 0 -155.6 90.8 177.2 -173.3 6.8 130.3 0 0.0 52 -1.6 0 0.0 51 -1.0 10 28
49 69 SER S H H > 3 TS+ 0 0 -54.8 -34.5 173.1 66.3 86.4 33.6 36 -2.0 53 -0.9 0 0.0 0 0.0 12 25
50 70 LEU L H H 4 3 TS+ 0 0 -53.1 -41.5 175.5 38.6 108.0 32.7 36 -0.5 0 0.0 0 0.0 0 0.0 10 26
51 71 ASP D H H 4 < TS+ 0 0 -80.0 -39.0 178.3 62.5 107.8 34.8 48 -1.0 0 0.0 0 0.0 0 0.0 5 17
52 72 ARG R H H < TS- 0 0 -61.7 -20.8 177.8 -121.5 107.0 49.8 48 -1.6 0 0.0 0 0.0 0 0.0 6 15
53 73 LYS K S h < TS+ 0 0 107.2 -48.1 177.4 75.2 81.6 112.1 49 -0.9 0 0.0 0 0.0 0 0.0 6 14
54 74 ASP D S S S- 0 0 -90.5 171.9 -177.8 -121.8 73.3 113.5 0 0.0 0 0.0 0 0.0 0 0.0 6 18
55 75 LYS K - 0 0 -99.2 -177.1 173.9 -109.0 19.5 104.7 0 0.0 0 0.0 0 0.0 0 0.0 10 24
56 76 PHE F E E AC + 34 0 -116.1 152.2 -177.2 173.2 33.7 151.5 34 -1.9 34 -1.4 0 0.0 0 0.0 9 37
57 77 SER S E E AC + 33 0 -161.6 137.5 -177.1 155.0 4.8 161.8 0 0.0 0 0.0 0 0.0 0 0.0 9 37
58 78 PHE F E E AC - 32 0 -147.6 -175.8 173.6 -106.6 41.1 144.3 32 -1.6 32 -2.5 0 0.0 0 0.0 11 39
59 79 ASP D E E >AC > T - 31 0 -127.5 119.8 -175.5 -104.2 46.9 171.6 0 0.0 62 -1.8 0 0.0 63 -0.6 11 33
60 80 LEU L T e 4 3 TS- 0 0 -46.0 106.5 -177.3 -16.0 98.3 101.3 30 -2.5 29 -1.6 0 0.0 0 0.0 14 34
61 81 GLY G T T 4 3 TS+ 0 0 62.0 40.2 -174.4 95.2 118.7 31.7 0 0.0 0 0.0 0 0.0 0 0.0 9 28
62 82 LYS K T T 4 < TS- 0 0 -124.8 -68.0 169.1 -1.4 102.0 44.8 59 -1.8 0 0.0 0 0.0 0 0.0 6 23
63 83 GLY G S t < TS- 0 0 -81.0 -58.8 165.2 -137.0 110.4 30.8 59 -0.6 0 0.0 0 0.0 0 0.0 6 18
64 84 GLU E - 0 0 95.8 138.0 -174.3 -169.9 39.9 64.0 0 0.0 0 0.0 0 0.0 0 0.0 8 28
65 85 VAL V - 0 0 -95.9 -122.3 169.0 -41.0 64.5 53.2 0 0.0 0 0.0 0 0.0 0 0.0 8 41
66 86 ILE I h > > T - 0 0 -117.4 155.8 177.6 -120.2 46.5 157.3 0 0.0 70 -2.2 0 0.0 69 -0.6 9 46
67 87 LYS K H H > 3 TS+ 0 0 -64.7 -32.6 167.9 60.3 115.0 33.0 0 0.0 71 -2.3 0 0.0 0 0.0 8 43
68 88 ALA A H H > 3 TS+ 0 0 -60.8 -35.3 172.6 46.9 107.4 32.4 90 -2.2 72 -2.0 0 0.0 0 0.0 12 50
69 89 TRP W H H > < TS+ 0 0 -73.5 -45.2 174.1 50.0 110.8 22.1 66 -0.6 73 -3.1 0 0.0 0 0.0 9 63
70 90 ASP D H H X TS+ 0 0 -57.2 -38.2 174.2 43.9 115.9 27.6 66 -2.2 74 -1.5 0 0.0 0 0.0 11 53
71 91 ILE I H H X TS+ 0 0 -67.6 -58.2 178.6 40.0 119.9 10.3 67 -2.3 75 -1.4 0 0.0 0 0.0 8 52
72 92 ALA A H H < TS+ 0 0 -61.7 -41.3 173.1 49.9 116.0 28.8 68 -2.0 0 0.0 0 0.0 0 0.0 10 63
73 93 VAL V H H < > TS+ 0 0 -63.3 -45.1 172.4 57.7 105.6 22.7 69 -3.1 76 -1.9 0 0.0 0 0.0 9 64
74 94 ALA A H H < 3 TS+ 0 0 -49.5 -38.0 175.2 43.2 111.6 30.6 70 -1.5 0 0.0 0 0.0 0 0.0 11 56
75 95 THR T T h < 3 TS+ 0 0 -91.8 17.5 -174.5 101.8 98.1 78.3 71 -1.4 0 0.0 0 0.0 0 0.0 8 50
76 96 MET M t < T - 0 0 -111.4 141.3 -177.6 -130.8 62.4 144.7 73 -1.9 0 0.0 0 0.0 0 0.0 12 53
77 97 LYS K t > T - 0 0 -98.0 150.5 -178.0 -82.1 35.7 129.1 19 -0.6 80 -1.2 0 0.0 0 0.0 14 44
78 98 VAL V T T 3 TS- 0 0 -42.7 116.4 173.4 -1.4 106.3 93.7 24 -1.7 22 -1.4 0 0.0 21 -1.1 14 36
79 99 GLY G T T 3 TS+ 0 0 97.1 -35.4 -175.6 85.3 109.0 91.9 113 -0.8 0 0.0 0 0.0 0 0.0 11 34
80 100 GLU E e < T - 0 0 -95.6 -154.3 -170.7 -107.8 63.6 80.2 77 -1.2 113 -2.3 0 0.0 0 0.0 12 38
81 101 LEU L E E ABF + 18 112 -149.1 155.7 -177.9 180.0 19.6 168.8 18 -2.0 18 -2.0 0 0.0 17 -1.7 14 45
82 102 CYS C E E ABF - 16 111 -145.6 153.7 173.8 -125.4 26.1 168.0 111 -2.0 111 -2.1 0 0.0 84 -0.6 14 44
83 103 ARG R E E ABF - 15 110 -110.8 122.6 -179.4 -145.4 24.2 157.1 15 -1.7 15 -2.8 0 0.0 0 0.0 12 46
84 104 ILE I E E ABF - 14 109 -83.5 130.3 176.7 -173.4 13.9 131.7 109 -3.4 109 -2.0 82 -0.6 0 0.0 15 55
85 105 THR T E E ABF + 13 108 -126.6 98.6 -171.4 175.3 26.3 156.4 13 -1.8 13 -2.2 0 0.0 0 0.0 11 50
86 106 CYS C E E ABF - 12 107 -124.9 148.8 177.5 -130.0 32.5 151.0 107 -1.5 107 -2.5 0 0.0 0 0.0 13 49
87 107 LYS K e > T - 0 0 -79.9 146.8 176.6 -107.5 38.2 124.5 11 -2.6 90 -1.5 0 0.0 0 0.0 10 46
88 108 PRO P G G >>TS+ 0 0 -51.3 -19.9 173.4 72.4 112.9 48.5 0 0.0 93 -1.4 0 0.0 91 -1.1 14 39
89 109 GLU E G G 35TS+ 0 0 -59.1 -42.9 173.0 39.3 104.1 25.4 0 0.0 0 0.0 0 0.0 0 0.0 9 37
90 110 TYR Y G G <5TS+ 0 0 -85.8 7.1 -178.3 19.0 133.0 74.2 87 -1.5 68 -2.2 0 0.0 0 0.0 13 42
91 111 ALA A T g <5TS- 0 0 -143.3 -120.0 -178.9 -20.7 124.0 93.9 88 -1.1 0 0.0 0 0.0 0 0.0 11 43
92 112 TYR Y T T > >5TS+ 0 0 -84.8 -2.8 179.8 108.6 91.9 59.2 0 0.0 96 -2.7 0 0.0 95 -0.7 13 37
93 113 GLY G T T 4 3 > T - 0 0 -82.3 118.1 -177.1 -122.2 49.4 141.6 0 0.0 101 -1.6 0 0.0 100 -1.3 8 27
98 118 PRO P T T 4 3 TS+ 0 0 -33.0 -48.2 180.0 43.1 100.3 50.7 0 0.0 0 0.0 0 0.0 0 0.0 5 16
99 119 PRO P T T 4 3 TS- 0 0 -78.0 -24.6 -176.7 -17.1 137.2 41.4 0 0.0 0 0.0 0 0.0 0 0.0 4 15
100 120 LYS K T T 4 < TS+ 0 0 -152.0 -20.2 -171.0 94.4 101.1 57.6 97 -1.3 0 0.0 0 0.0 0 0.0 6 24
101 121 ILE I t < T - 0 0 -96.4 129.8 174.2 -162.6 46.0 140.2 97 -1.6 0 0.0 0 0.0 0 0.0 9 30
102 122 PRO P - 0 0 -96.1 173.0 178.4 -83.9 44.2 119.8 0 0.0 0 0.0 0 0.0 0 0.0 10 23
103 123 PRO P S S S+ 0 0 -55.7 0.0 178.2 43.6 120.0 64.1 0 0.0 0 0.0 0 0.0 0 0.0 10 23
104 124 ASN N S S S+ 0 0 -144.6 65.8 177.5 115.0 75.4 113.6 0 0.0 0 0.0 0 0.0 0 0.0 7 25
105 125 ALA A - 0 0 -138.0 110.7 -177.2 -132.2 56.3 155.7 0 0.0 0 0.0 0 0.0 0 0.0 10 35
106 126 THR T e - 0 0 -59.5 156.9 -174.8 -138.5 25.2 94.9 0 0.0 41 -1.7 0 0.0 0 0.0 9 40
107 127 LEU L E E ADF - 40 86 -127.7 166.8 -173.7 -161.2 16.7 142.9 86 -2.5 86 -1.5 0 0.0 0 0.0 13 50
108 128 VAL V E E ADF + 39 85 -143.4 115.7 175.1 175.9 13.5 168.6 39 -2.0 39 -2.9 0 0.0 0 0.0 12 44
109 129 PHE F E E ADF - 38 84 -130.0 126.6 176.3 -157.8 18.1 164.9 84 -2.0 84 -3.4 0 0.0 111 -0.8 11 54
110 130 GLU E E E ADF - 37 83 -99.2 105.0 -170.0 -174.1 28.1 148.2 37 -2.1 37 -1.9 0 0.0 0 0.0 11 48
111 131 VAL V E E ADF - 36 82 -115.6 129.4 175.1 -161.2 17.8 154.2 82 -2.1 82 -2.0 109 -0.8 0 0.0 12 57
112 132 GLU E E E ADF - 35 81 -100.6 144.3 178.5 -157.6 7.8 143.3 35 -2.9 35 -2.3 0 0.0 0 0.0 11 49
113 133 LEU L E E AD + 34 0 -127.9 122.2 -175.9 173.2 15.4 166.7 80 -2.3 79 -0.8 0 0.0 0 0.0 14 55
114 134 PHE F E E A* - 0 0 -92.4 -48.4 -175.7 -19.4 62.4 29.1 33 -2.3 0 0.0 0 0.0 0 0.0 10 41
115 135 GLU E E E AD + 33 0 -160.5 158.8 179.6 160.5 51.7 167.9 33 -0.7 33 -2.4 0 0.0 0 0.0 9 36
116 136 PHE F - 0 0 -147.4 -90.5 -177.8 -29.1 66.6 82.5 0 0.0 0 0.0 0 0.0 0 0.0 10 40
117 137 LYS K 0 0 -114.7 -66.0 -178.5 999.9 999.9 33.2 0 0.0 0 0.0 0 0.0 0 0.0 7 28
118 138 GLY G 0 0 -105.9 999.9 999.9 999.9 999.9 106.0 0 0.0 0 0.0 0 0.0 0 0.0 4 24
1rot-.pdb
1ROT ROTAMASE (ISOMERASE) MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EESTTT EEEEEEE SS TT EEEEEEEEEETTTEEEEEHHHHSS EEEETTTS HHHHHHHHT TT EEEEEE GGGTTTTT TTT Kabs/Sand
chirality -+++++-+-+----++--++------++---+----+--+-+-+++-+++-+--++---+-----+++++++++---+-+---+--+++-++----+-+ chirality
bends SSSS SS SS SS SSS SSSSSS SSSS SSSSSSSSS SS SSSSSSSS SSS bends
turns TTTTT TTTT TTTTT TTTTTT TTTTT TTTTTTTTTTTTTTT TTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33< >33< >33<>33< >>3<<>33< >33< 3-turns
bridge-2 BBBBB*B DDDDDDDD FFFFFF bridge-2
bridge-1 AA AA CCCC EE*E E**EE CCCC BBBBBB bridge-1
sheets AA AAAAAAA AAAAAAAAAA AAAAA AAAA AAAAAA sheets
4-turns >444< >444< >>44<< >444< >>>>XX<<<< >444<>444 4-turns
summary eEEtTTTt eEEEEEEE SS tTTeEEEEEEEEEEeTTEEEEEHHHHhS EEEEeTTt hHHHHHHHHhttTTeEEEEEEeGGGgTTTTttTTT summary
sequence GVDISPKQDEGVLKVIKREGTGTETPMIGDRVFVHYTGWLLDGTKFDSSLDRKDKFSFDLGKGEVIKAWDIAVATMKVGELCRITCKPEYAYGSAGSPPK sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand SS EEEEEEEEE Kabs/Sand
chirality --++---+----+-+- chirality
bends SS bends
turns T turns
5-turns 5-turns
3-turns 3-turns
bridge-2 FFFFFF bridge-2
bridge-1 DDDDDDD*D bridge-1
sheets AAAAAAAAA sheets
4-turns < 4-turns
summary t SS eEEEEEEEEE summary
sequence IPPNATLVFEVELFEFKG sequence
110