Secondary structure calculation program - copyright by David Keith Smith, 1989
1bf0-.pdb
1BF0 CALCIUM CHANNEL BLOCKER MOL_ID: 1; MOL_ID: 1;
Sequence length - 60
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 TRP W 0 0 999.9 145.9 170.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 16
2 2 GLN Q - 0 0 -143.9 149.7 -170.1 -79.9 999.9 152.0 0 0.0 0 0.0 0 0.0 0 0.0 4 17
3 3 PRO P + 0 0 -71.9 123.3 -178.0 170.8 54.2 115.7 0 0.0 0 0.0 0 0.0 0 0.0 8 25
4 4 PRO P - 0 0 -92.1 -113.9 177.0 -47.7 58.5 48.6 0 0.0 0 0.0 0 0.0 0 0.0 6 22
5 5 TRP W S g > TS+ 0 0 -85.6 -70.5 -170.8 62.6 119.0 20.2 0 0.0 8 -1.6 0 0.0 0 0.0 6 25
6 6 TYR Y G G > TS+ 0 0 -31.2 -52.3 -177.3 56.0 96.6 49.0 0 0.0 9 -1.6 0 0.0 0 0.0 11 36
7 7 CYS C G G 3 TS+ 0 0 -58.8 -40.3 177.6 35.8 116.8 33.3 0 0.0 27 -0.7 0 0.0 0 0.0 12 37
8 8 LYS K G G < TS+ 0 0 -98.2 15.2 -173.5 119.1 92.6 85.0 5 -1.6 0 0.0 0 0.0 0 0.0 7 30
9 9 GLU E g < T - 0 0 -92.3 125.4 -169.5 -108.7 69.6 140.7 6 -1.6 0 0.0 0 0.0 0 0.0 7 30
10 10 PRO P - 0 0 -62.2 145.4 174.1 -116.5 23.3 96.4 0 0.0 0 0.0 0 0.0 0 0.0 5 31
11 11 VAL V - 0 0 -79.7 130.9 -173.5 -178.1 34.8 129.3 0 0.0 0 0.0 0 0.0 0 0.0 8 36
12 12 ARG R - 0 0 -128.9 133.4 175.6 -178.8 15.7 170.4 0 0.0 0 0.0 0 0.0 0 0.0 8 33
13 13 ILE I - 0 0 -99.0 -45.0 -170.4 -152.0 25.8 34.2 0 0.0 38 -2.7 0 0.0 39 -0.9 12 30
14 14 GLY G - 0 0 93.3 -169.5 -178.8 -92.0 20.8 119.3 0 0.0 0 0.0 0 0.0 0 0.0 10 24
15 15 SER S + 0 0 -156.6 102.7 175.7 105.7 67.6 134.3 40 -1.1 0 0.0 0 0.0 0 0.0 8 18
16 16 CYS C S S S- 0 0 -168.2 146.5 -165.0 -94.2 74.8 152.2 0 0.0 18 -1.6 0 0.0 0 0.0 8 15
17 17 LYS K S S S+ 0 0 -77.7 44.4 171.6 66.5 99.0 96.7 0 0.0 0 0.0 0 0.0 0 0.0 5 14
18 18 LYS K - 0 0 -149.1 141.7 178.4 -155.6 65.0 162.7 16 -1.6 0 0.0 0 0.0 0 0.0 6 17
19 19 GLN Q - 0 0 -126.2 134.1 177.1 -159.8 1.8 173.4 0 0.0 0 0.0 0 0.0 0 0.0 9 22
20 20 PHE F E E AA - 37 0 -107.3 146.0 -175.7 -91.5 35.5 146.5 37 -3.5 37 -3.0 0 0.0 0 0.0 8 25
21 21 SER S E E AA + 36 0 -70.4 136.7 -176.6 166.3 51.2 108.7 0 0.0 0 0.0 0 0.0 0 0.0 9 30
22 22 SER S E E AA - 35 0 -145.6 161.4 177.0 -149.8 27.4 167.4 35 -1.8 35 -2.7 0 0.0 0 0.0 12 36
23 23 PHE F E E AAA - 34 47 -132.5 134.7 175.7 -162.8 10.9 172.8 47 -1.1 47 -2.2 0 0.0 0 0.0 16 42
24 24 TYR Y E E AA - 33 0 -114.9 144.2 -179.5 -118.9 26.5 158.4 33 -2.8 33 -2.9 0 0.0 26 -0.6 13 43
25 25 PHE F E E AA - 32 0 -89.5 119.1 -176.7 -141.6 27.3 140.2 0 0.0 27 -0.6 0 0.0 0 0.0 14 42
26 26 LYS K E E >AA >T - 31 0 -89.0 116.4 -172.8 -156.6 7.5 139.3 31 -2.5 30 -2.6 24 -0.6 31 -0.8 11 35
27 27 TRP W T T 4 5TS+ 0 0 -65.0 -39.6 176.5 41.1 90.3 37.7 7 -0.7 0 0.0 25 -0.6 0 0.0 8 29
28 28 THR T T T 4 5TS+ 0 0 -89.9 -2.9 176.0 48.8 120.1 60.5 0 0.0 0 0.0 0 0.0 0 0.0 4 19
29 29 ALA A T T 4 5TS- 0 0 -96.6 -46.9 -178.2 -137.9 93.8 34.0 0 0.0 0 0.0 0 0.0 0 0.0 5 20
30 30 LYS K T T < 5TS+ 0 0 89.3 19.4 176.7 71.6 75.9 54.1 26 -2.6 0 0.0 0 0.0 0 0.0 8 28
31 31 LYS K E E AA TS+ 0 0 125.1 -51.8 -175.2 92.5 87.1 115.9 13 -0.9 41 -1.9 0 0.0 42 -0.5 12 24
40 40 CYS C T T 3 TS+ 0 0 -80.3 65.6 173.3 3.4 100.9 111.4 0 0.0 15 -1.1 0 0.0 0 0.0 8 18
41 41 GLY G T T 3 TS+ 0 0 128.8 57.8 174.6 135.8 81.3 44.5 39 -1.9 0 0.0 0 0.0 0 0.0 9 22
42 42 GLY G t < T - 0 0 -103.2 -159.9 -179.8 -150.5 32.1 98.8 39 -0.5 0 0.0 0 0.0 0 0.0 10 29
43 43 ASN N - 0 0 -136.9 -106.6 -177.7 -78.6 42.8 83.9 0 0.0 0 0.0 0 0.0 0 0.0 7 28
44 44 ALA A S S S+ 0 0 -167.8 29.3 173.5 99.3 92.7 84.0 0 0.0 0 0.0 0 0.0 0 0.0 5 37
45 45 ASN N + 0 0 -105.9 34.3 -172.6 117.6 61.0 101.5 0 0.0 47 -0.6 0 0.0 0 0.0 12 44
46 46 ARG R - 0 0 -121.9 110.6 179.7 -168.6 46.0 155.1 0 0.0 0 0.0 0 0.0 0 0.0 8 44
47 47 PHE F B B A - 23 0 -92.6 127.2 -174.0 -145.4 17.0 142.1 23 -2.2 23 -1.1 45 -0.6 0 0.0 11 38
48 48 GLN Q S S S+ 0 0 -75.9 -17.4 176.0 11.5 85.5 50.2 0 0.0 0 0.0 0 0.0 0 0.0 8 29
49 49 THR T S t > > TS- 0 0 -142.7 171.5 176.3 -103.7 89.0 148.5 0 0.0 52 -0.7 0 0.0 53 -0.5 8 25
50 50 ILE I T T 4 3 TS+ 0 0 -85.7 7.4 178.0 68.9 114.7 67.0 0 0.0 0 0.0 0 0.0 0 0.0 9 27
51 51 GLY G T T 4 3 TS+ 0 0 -97.7 -13.8 175.4 50.9 95.7 51.0 0 0.0 0 0.0 0 0.0 0 0.0 7 24
52 52 GLU E T T 4 X TS+ 0 0 -85.9 -29.8 179.7 79.5 95.3 43.1 49 -0.7 55 -1.5 0 0.0 0 0.0 9 28
53 53 CYS C T h X > TS+ 0 0 -37.8 -58.4 -178.8 46.5 90.9 36.1 49 -0.5 57 -0.8 0 0.0 56 -0.7 14 39
54 54 ARG R H H > 3 TS+ 0 0 -72.7 -12.1 -176.9 74.7 95.7 61.0 0 0.0 60 -1.0 0 0.0 58 -0.9 13 35
55 55 LYS K H H 4 < TS+ 0 0 -86.3 -12.0 177.6 34.5 105.1 52.6 52 -1.5 0 0.0 0 0.0 0 0.0 9 30
56 56 LYS K H H 4 < TS+ 0 0 -105.0 -34.1 -169.1 29.1 130.1 47.5 53 -0.7 0 0.0 0 0.0 0 0.0 9 33
57 57 CYS C H H < TS+ 0 0 -124.2 15.5 175.5 31.4 124.0 77.0 53 -0.8 0 0.0 0 0.0 0 0.0 12 35
58 58 LEU L S h < TS- 0 0 -137.4 -26.5 -171.9 -108.1 98.1 56.0 54 -0.9 0 0.0 0 0.0 0 0.0 10 29
59 59 GLY G 0 0 85.4 55.1 -178.2 999.9 999.9 28.5 0 0.0 0 0.0 0 0.0 0 0.0 7 20
60 60 LYS K 0 0 -149.8 999.9 999.9 999.9 999.9 95.3 54 -1.0 0 0.0 0 0.0 0 0.0 4 19
1bf0-.pdb
1BF0 CALCIUM CHANNEL BLOCKER MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SGGG SS EEEEEEETTTTEEEEEEE STT S BSSTTTTHHHHS Kabs/Sand
chirality -+-++++------+-+---+-----++-+---+----+++--++--+-++++++++- chirality
bends SSSS SS SSSSS SSS S SSSSSSSSSSS bends
turns TTTTT TTTTTT TTTT TTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >>3<< >33< >33X>3<< 3-turns
bridge-2 A bridge-2
bridge-1 AAAAAAA AAAAAAA A bridge-1
sheets AAAAAAA AAAAAAA sheets
4-turns >444< >444X>44<< 4-turns
summary gGGGg SS EEEEEEETTTTEEEEEEE tTTt S BStTTThHHHHh summary
sequence WQPPWYCKEPVRIGSCKKQFSSFYFKWTAKKCLPFLFSGCGGNANRFQTIGECRKKCLGK sequence
10 20 30 40 50 60