Secondary structure calculation program - copyright by David Keith Smith, 1989
1autL.pdb
1AUT COMPLEX (BLOOD COAGULATION/INHIBITOR) MOL_ID: 1; MOL_ID: 1;
Sequence length - 97
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 L 49 GLN Q 0 0 999.9 57.2 179.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 27
2 L 50 CYS C - 0 0 -99.8 168.8 179.3 -100.6 999.9 122.8 0 0.0 0 0.0 0 0.0 0 0.0 10 32
3 L 51 LEU L - 0 0 -87.9 150.7 -179.6 -99.2 43.5 126.8 0 0.0 5 -0.6 0 0.0 0 0.0 5 27
4 L 52 VAL V - 0 0 -75.7 113.7 178.6 -169.3 41.6 126.9 0 0.0 0 0.0 0 0.0 0 0.0 4 23
5 L 53 LEU L - 0 0 -102.0 146.4 -179.7 -117.7 31.7 144.3 3 -0.6 7 -0.9 0 0.0 0 0.0 4 21
6 L 54 PRO P S S S+ 0 0 -72.7 32.6 -179.9 89.6 86.4 88.4 0 0.0 0 0.0 0 0.0 0 0.0 4 13
7 L 55 LEU L S S S- 0 0 -130.2 152.0 178.6 -109.8 79.4 159.4 5 -0.9 0 0.0 0 0.0 0 0.0 4 17
8 L 56 GLU E - 0 0 -76.3 154.0 178.3 -168.7 31.9 113.6 0 0.0 0 0.0 0 0.0 0 0.0 4 16
9 L 57 HIS H - 0 0 -141.8 150.1 -179.6 -111.3 33.2 168.3 0 0.0 0 0.0 0 0.0 0 0.0 7 25
10 L 58 PRO P S S S+ 0 0 -48.7 -50.5 -179.0 40.8 98.8 23.7 0 0.0 0 0.0 0 0.0 0 0.0 7 23
11 L 59 CYS C S S S- 0 0 -101.3 167.1 179.3 -115.9 84.7 121.0 0 0.0 0 0.0 0 0.0 0 0.0 9 28
12 L 60 ALA A S S S+ 0 0 -60.2 -59.9 177.8 51.5 107.6 11.7 0 0.0 0 0.0 0 0.0 0 0.0 6 25
13 L 61 SER S S t > TS- 0 0 -77.6 138.7 -179.5 -123.3 96.1 129.5 0 0.0 16 -2.6 0 0.0 0 0.0 8 32
14 L 62 LEU L T T 3 TS+ 0 0 -50.9 -38.3 -179.5 43.2 114.1 31.8 0 0.0 0 0.0 0 0.0 0 0.0 11 36
15 L 63 CYS C T T > TS- 0 0 -96.4 18.9 178.6 -122.1 109.8 81.5 0 0.0 18 -2.7 0 0.0 0 0.0 17 38
16 L 64 CYS C T T < T - 0 0 54.0 13.2 -178.1 -72.5 61.4 55.4 13 -2.6 0 0.0 0 0.0 0 0.0 12 34
17 L 65 GLY G T T 3 TS+ 0 0 73.2 22.9 179.7 99.4 123.6 38.8 0 0.0 0 0.0 0 0.0 0 0.0 8 31
18 L 66 HIS H S e < TS- 0 0 -121.3 8.6 179.4 -2.1 92.0 79.8 15 -2.7 32 -3.1 0 0.0 0 0.0 10 33
19 L 67 GLY G E E AA - 31 0 -173.3 -170.0 179.1 -115.0 66.9 162.5 0 0.0 0 0.0 0 0.0 0 0.0 11 33
20 L 68 THR T E E AA - 30 0 -146.7 154.0 179.0 -101.2 31.4 173.0 30 -1.4 30 -2.8 0 0.0 22 -0.6 13 32
21 L 69 CYS C E E AA 29 0 -81.6 115.8 177.8 999.9 999.9 130.5 0 0.0 0 0.0 0 0.0 0 0.0 10 30
22!L 70 ILE I e 0 0 -67.7 999.9 999.9 999.9 999.9 124.9 28 -0.7 0 0.0 20 -0.6 0 0.0 7 24
23!L 72 GLY G 0 0 999.9 -179.3 -180.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 13
24 L 73 ILE I - 0 0 -48.2 -60.4 179.4 -34.5 999.9 19.6 0 0.0 0 0.0 0 0.0 0 0.0 3 9
25 L 74 GLY G S S S+ 0 0 -160.7 41.6 -178.9 113.9 107.5 92.8 0 0.0 0 0.0 0 0.0 0 0.0 4 13
26 L 75 SER S - 0 0 -125.4 130.2 179.9 -159.7 44.0 167.7 0 0.0 28 -0.6 0 0.0 0 0.0 5 19
27 L 76 PHE F + 0 0 -114.4 111.1 178.7 159.7 21.4 157.0 0 0.0 0 0.0 0 0.0 0 0.0 9 27
28 L 77 SER S e - 0 0 -125.0 156.6 -179.3 -110.5 39.8 154.5 26 -0.6 30 -0.7 0 0.0 22 -0.7 8 32
29 L 78 CYS C E E AA - 21 0 -96.1 115.1 178.4 -155.5 14.4 142.8 0 0.0 31 -1.5 0 0.0 0 0.0 13 37
30 L 79 ASP D E E AA - 20 0 -85.2 86.9 -179.1 -153.9 23.2 134.9 20 -2.8 20 -1.4 28 -0.7 0 0.0 10 31
31 L 80 CYS C E E AA - 19 0 -69.6 120.4 179.8 -132.7 9.7 124.2 29 -1.5 0 0.0 0 0.0 0 0.0 14 33
32 L 81 ARG R e > T - 0 0 -66.5 168.5 -179.6 -59.5 45.2 96.6 18 -3.1 35 -2.1 0 0.0 0 0.0 10 30
33 L 82 SER S T T 3 TS+ 0 0 -55.1 120.0 179.1 28.6 126.0 106.0 0 0.0 0 0.0 0 0.0 0 0.0 5 31
34 L 83 GLY G T e 3 TS+ 0 0 113.7 -12.4 -178.9 82.1 107.5 78.3 0 0.0 44 -2.6 0 0.0 0 0.0 9 36
35 L 84 TRP W E E BB < T + 43 0 -123.6 166.2 -179.4 161.7 42.8 142.9 32 -2.1 0 0.0 0 0.0 0 0.0 12 35
36 L 85 GLU E E E BB + 42 0 -167.6 172.3 -178.6 87.6 27.3 162.3 42 -2.5 42 -2.7 0 0.0 0 0.0 12 37
37 L 86 GLY G S t > TS- 0 0 109.9 169.9 -178.5 -65.7 87.5 114.8 0 0.0 40 -0.6 0 0.0 0 0.0 8 33
38 L 87 ARG R T T 3 TS+ 0 0 -62.4 -43.3 -178.6 26.5 137.6 24.0 0 0.0 0 0.0 0 0.0 0 0.0 7 34
39 L 88 PHE F T T 3 TS- 0 0 -103.0 11.9 -178.1 -105.0 116.5 75.1 0 0.0 0 0.0 0 0.0 0 0.0 13 38
40 L 89 CYS C S t < TS+ 0 0 70.1 25.4 -178.2 131.7 83.7 42.6 37 -0.6 0 0.0 0 0.0 0 0.0 17 36
41 L 90 GLN Q + 0 0 -82.1 -19.6 -179.1 81.8 44.3 50.2 0 0.0 0 0.0 0 0.0 0 0.0 12 32
42 L 91 ARG R E E BB S- 36 0 -91.2 144.6 179.9 -138.5 70.8 133.6 36 -2.7 36 -2.5 0 0.0 0 0.0 7 32
43 L 92 GLU E E E BB + 35 0 -105.2 138.2 179.7 177.2 21.6 146.1 0 0.0 0 0.0 0 0.0 0 0.0 10 31
44 L 93 VAL V e - 0 0 -141.9 134.4 -179.0 -129.1 23.8 173.5 34 -2.6 0 0.0 0 0.0 0 0.0 13 35
45 L 94 SER S + 0 0 -85.1 141.9 -179.8 175.1 22.5 125.8 51 -0.9 0 0.0 0 0.0 0 0.0 13 37
46 L 95 PHE F S S S+ 0 0 -126.0 0.6 177.0 51.8 80.0 72.0 0 0.0 67 -1.0 0 0.0 0 0.0 11 37
47 L 96 LEU L S S S+ 0 0 -107.6 -19.4 178.7 9.9 125.8 55.9 0 0.0 0 0.0 0 0.0 0 0.0 9 28
48 L 97 ASN N S S S- 0 0 -148.9 171.3 -178.8 -109.6 78.4 153.3 0 0.0 0 0.0 0 0.0 0 0.0 12 29
49 L 98 CYS C S S S+ 0 0 -96.9 26.5 -177.1 109.1 80.8 89.8 0 0.0 0 0.0 0 0.0 0 0.0 14 30
50 L 99 SER S S S S+ 0 0 -77.0 -26.0 -178.6 54.8 70.2 39.8 0 0.0 52 -0.5 0 0.0 0 0.0 8 29
51 L 100 LEU L S g > TS- 0 0 -117.4 123.0 179.0 -23.7 127.7 160.5 0 0.0 54 -1.7 0 0.0 45 -0.9 10 31
52 L 101 ASP D G G > TS- 0 0 47.4 46.3 178.7 -65.5 115.8 29.3 50 -0.5 55 -2.7 0 0.0 0 0.0 10 32
53 L 102 ASN N G G > TS- 0 0 48.6 34.3 178.4 -65.6 90.7 36.7 0 0.0 56 -1.5 0 0.0 0 0.0 12 34
54 L 103 GLY G G G < TS- 0 0 73.1 2.1 -178.8 -68.7 86.3 64.0 51 -1.7 0 0.0 0 0.0 0 0.0 15 38
55 L 104 GLY G G G < TS+ 0 0 97.8 -14.2 179.2 140.9 101.4 79.3 52 -2.7 0 0.0 0 0.0 0 0.0 11 43
56 L 105 CYS C g < T - 0 0 -65.4 146.7 -178.4 -145.6 50.7 105.8 53 -1.5 0 0.0 0 0.0 0 0.0 13 41
57 L 106 THR T S S S- 0 0 -83.8 -28.8 178.9 -5.2 85.4 44.0 82 -2.2 0 0.0 0 0.0 0 0.0 10 38
58 L 107 HIS H S S S+ 0 0 -128.3 -87.1 -177.8 19.6 126.4 68.9 0 0.0 0 0.0 0 0.0 0 0.0 10 36
59 L 108 TYR Y E E CC - 70 0 -102.5 133.2 177.0 -163.7 54.4 139.7 70 -1.6 70 -2.2 0 0.0 61 -0.5 10 35
60 L 109 CYS C E E CC - 69 0 -113.6 124.4 -179.6 -169.5 8.3 163.9 0 0.0 0 0.0 0 0.0 0 0.0 12 35
61 L 110 LEU L E E CC - 68 0 -116.1 123.5 179.1 -140.8 14.4 165.2 68 -2.4 68 -2.8 59 -0.5 63 -0.6 9 31
62 L 111 GLU E E E CC - 67 0 -88.7 122.6 178.5 -176.8 21.3 138.0 0 0.0 0 0.0 0 0.0 0 0.0 10 26
63 L 112 GLU E e - 0 0 -95.6 -162.9 -179.5 -80.0 46.0 98.5 66 -3.0 0 0.0 61 -0.6 0 0.0 8 20
64 L 113 VAL V S S S+ 0 0 -70.7 -59.8 180.0 7.6 121.4 4.7 0 0.0 0 0.0 0 0.0 0 0.0 5 15
65 L 114 GLY G S S S+ 0 0 -103.9 6.2 -179.2 13.4 134.2 67.6 0 0.0 0 0.0 0 0.0 0 0.0 6 16
66 L 115 TRP W S e S- 0 0 -160.8 179.8 177.5 -110.4 70.1 159.8 0 0.0 63 -3.0 0 0.0 0 0.0 9 27
67 L 116 ARG R E E CC - 62 0 -122.0 150.0 178.4 -161.5 23.3 158.3 46 -1.0 0 0.0 0 0.0 0 0.0 14 33
68 L 117 ARG R E E CC - 61 0 -134.8 138.7 -178.1 -130.1 14.5 172.9 61 -2.8 61 -2.4 0 0.0 0 0.0 11 37
69 L 118 CYS C E E CC - 60 0 -86.5 156.9 175.6 -179.1 23.0 120.4 81 -0.6 0 0.0 0 0.0 0 0.0 14 40
70 L 119 SER S E E CC - 59 0 -141.6 177.3 -178.5 -118.8 17.6 147.0 59 -2.2 59 -1.6 0 0.0 0 0.0 13 35
71 L 120 CYS C - 0 0 -132.0 154.8 179.3 -106.3 19.8 161.7 0 0.0 0 0.0 0 0.0 0 0.0 12 34
72 L 121 ALA A t > T - 0 0 -70.8 145.0 179.8 -72.2 64.2 112.5 0 0.0 75 -1.7 0 0.0 0 0.0 7 28
73 L 122 PRO P T T 3 TS+ 0 0 -43.9 119.6 -179.7 28.3 124.0 96.8 0 0.0 92 -0.6 0 0.0 0 0.0 6 23
74 L 123 GLY G T e 3 TS+ 0 0 106.2 -3.2 178.9 94.9 104.5 68.6 0 0.0 87 -3.6 0 0.0 88 -0.8 11 24
75 L 124 TYR Y E E DD < T - 86 0 -117.7 148.9 177.4 -157.1 56.2 153.6 72 -1.7 0 0.0 0 0.0 0 0.0 12 29
76 L 125 LYS K E E DD - 85 0 -122.4 157.9 -178.4 -104.7 26.4 150.5 85 -3.0 85 -3.0 0 0.0 0 0.0 10 29
77 L 126 LEU L E E DD - 84 0 -89.1 134.6 -179.3 -128.5 35.7 134.2 0 0.0 0 0.0 0 0.0 0 0.0 13 28
78 L 127 GLY G e > T - 0 0 -69.2 -179.4 178.6 -95.3 32.3 83.4 83 -3.4 81 -1.2 0 0.0 0 0.0 9 23
79 L 128 ASP D T T 3 TS+ 0 0 -72.3 -9.2 179.6 73.2 124.2 55.3 0 0.0 0 0.0 0 0.0 0 0.0 5 19
80 L 129 ASP D T T 3 TS- 0 0 -73.0 -27.3 -178.0 -142.5 96.0 42.2 0 0.0 0 0.0 0 0.0 0 0.0 6 23
81 L 130 LEU L S t < TS+ 0 0 67.6 13.2 -179.6 61.5 92.2 54.5 78 -1.2 69 -0.6 0 0.0 0 0.0 8 27
82 L 131 LEU L S S S+ 0 0 -130.4 -40.0 -178.5 77.8 85.3 56.1 0 0.0 57 -2.2 0 0.0 0 0.0 12 39
83 L 132 GLN Q e - 0 0 -86.4 143.1 178.2 -151.6 60.0 126.1 0 0.0 78 -3.4 0 0.0 0 0.0 11 31
84 L 133 CYS C E E DD - 77 0 -111.0 132.1 179.2 -173.0 14.9 160.1 0 0.0 0 0.0 0 0.0 0 0.0 12 32
85 L 134 HIS H E E DD - 76 0 -124.8 151.2 179.9 -88.1 35.7 158.2 76 -3.0 76 -3.0 0 0.0 0 0.0 8 29
86 L 135 PRO P E E DD + 75 0 -59.2 137.5 179.7 178.9 35.1 104.1 0 0.0 0 0.0 0 0.0 0 0.0 9 26
87 L 136 ALA A e + 0 0 -119.4 0.5 -179.7 53.1 66.4 72.2 74 -3.6 0 0.0 0 0.0 0 0.0 8 21
88 L 137 VAL V S S S- 0 0 -129.6 172.5 -179.3 -111.3 87.6 140.7 74 -0.8 0 0.0 0 0.0 0 0.0 7 19
89 L 138 LYS K S S S+ 0 0 -74.6 -37.8 -179.5 30.4 112.6 28.3 0 0.0 0 0.0 0 0.0 0 0.0 5 15
90 L 139 PHE F S S S- 0 0 -124.8 78.4 179.6 -177.0 78.7 133.3 0 0.0 0 0.0 0 0.0 0 0.0 6 17
91 L 140 PRO P t > T - 0 0 -69.9 158.0 -179.3 -97.5 33.7 108.2 0 0.0 94 -0.7 0 0.0 0 0.0 11 21
92 L 141 CYS C T T 3 TS+ 0 0 -76.4 159.5 179.1 20.8 99.2 107.6 73 -0.6 0 0.0 0 0.0 0 0.0 7 20
93 L 142 GLY G T T 3 TS+ 0 0 59.6 16.4 179.9 106.5 96.7 51.1 0 0.0 0 0.0 0 0.0 0 0.0 4 20
94 L 143 ARG R t < T - 0 0 -128.0 101.3 -179.6 -157.6 57.4 155.5 91 -0.7 0 0.0 0 0.0 0 0.0 6 20
95 L 144 PRO P - 0 0 -79.4 157.6 178.1 -121.9 21.4 111.7 0 0.0 97 -1.3 0 0.0 0 0.0 5 11
96 L 145 TRP W 0 0 -98.1 80.0 -179.6 999.9 999.9 130.2 0 0.0 0 0.0 0 0.0 0 0.0 3 10
97 L 146 LYS K 0 0 -85.5 999.9 999.9 999.9 999.9 999.9 95 -1.3 0 0.0 0 0.0 0 0.0 2 7
1autL.pdb
1AUT COMPLEX (BLOOD COAGULATION/INHIBITOR) MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SS SSSSTTTTSEEE S EEE TTEESTTS EE SSSSSSGGGG SSEEEE SSSEEEE TTEEE TTSS EEE SSS TT Kabs/Sand
chirality ----+---+-+-+--+--- -+-+-----++++-+-++-+-+++-++----+--+-----++-------++----+-++---++-+--++-- chirality
bends SS SSSSSS SS S SS SSSS S SSSSSSSSSS SS SSS SS SSSS SSS SS bends
turns TTTTTT TTTT TTTT TTTTTT TTTT TTTT TTTT turns
5-turns 5-turns
3-turns >3><3< >33< >33< >>><<< >33< >33< >33< 3-turns
bridge-2 bridge-2
bridge-1 AAA AAA BB BB CCCC CCCC DDD DDD bridge-1
sheets AAA AAA BB BB CCCC CCCC DDD DDD sheets
4-turns 4-turns
summary SS SSStTTTTeEEEe S eEEEeTeEEtTTt EEe SSSSSgGGGGgSSEEEEeSSeEEEE tTeEEEeTTtSeEEEeSSStTTt summary
sequence QCLVLPLEHPCASLCCGHGTCIGIGSFSCDCRSGWEGRFCQREVSFLNCSLDNGGCTHYCLEEVGWRRCSCAPGYKLGDDLLQCHPAVKFPCGRPWK sequence
10 20 30 40 50 60 70 80 90
Messages
chain break between 22(L 70 ) and 23(L 72 )