Secondary structure calculation program - copyright by David Keith Smith, 1989
1xpa-.pdb
1XPA DNA REPAIR MOL_ID: 1; MOL_ID: 1;
Sequence length - 113
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 98 MET M 0 0 999.9 -46.9 -179.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 11
2 99 GLU E - 0 0 -135.7 158.5 179.9 -154.9 999.9 160.5 0 0.0 0 0.0 0 0.0 0 0.0 4 16
3 100 PHE F + 0 0 -137.9 120.8 -179.8 150.5 27.3 164.1 0 0.0 0 0.0 0 0.0 0 0.0 8 24
4 101 ASP D S S S+ 0 0 -134.6 21.7 179.9 47.8 75.3 83.4 0 0.0 0 0.0 0 0.0 0 0.0 8 20
5 102 TYR Y + 0 0 -152.1 33.4 179.0 144.2 62.1 88.0 0 0.0 7 -1.0 0 0.0 0 0.0 7 23
6 103 VAL V E E AA - 15 0 -79.3 103.9 -178.6 -162.8 33.6 130.5 15 -2.4 15 -1.2 0 0.0 0 0.0 12 31
7 104 ILE I E E AA - 14 0 -92.8 132.9 179.8 -119.6 19.1 139.1 5 -1.0 0 0.0 0 0.0 0 0.0 10 29
8 105 CYS C e - 0 0 -68.1 137.6 179.6 -144.7 10.1 116.3 13 -1.6 0 0.0 0 0.0 0 0.0 12 31
9 106 GLU E S S S+ 0 0 -87.7 18.0 179.7 43.5 98.3 76.8 27 -1.8 0 0.0 0 0.0 0 0.0 7 27
10 107 GLU E S S S+ 0 0 -125.5 -50.9 179.2 12.1 132.4 51.1 0 0.0 0 0.0 0 0.0 0 0.0 6 23
11 108 CYS C S S S- 0 0 -101.3 -29.7 179.7 -130.9 90.9 41.7 0 0.0 0 0.0 0 0.0 0 0.0 6 21
12 109 GLY G + 0 0 83.7 34.5 180.0 157.3 48.4 32.1 0 0.0 0 0.0 0 0.0 0 0.0 7 23
13 110 LYS K e - 0 0 -95.3 135.5 179.9 -130.4 39.5 140.7 0 0.0 8 -1.6 0 0.0 0 0.0 8 24
14 111 GLU E E E AA + 7 0 -84.8 133.1 179.8 135.8 46.8 132.6 0 0.0 0 0.0 0 0.0 0 0.0 9 24
15 112 PHE F E E AA - 6 0 -158.3 -175.1 -179.9 -105.7 60.0 155.4 6 -1.2 6 -2.4 0 0.0 0 0.0 10 28
16 113 MET M S S S- 0 0 -90.5 -50.5 180.0 -44.6 83.4 25.0 0 0.0 0 0.0 0 0.0 0 0.0 9 28
17 114 ASP D - 0 0 -165.2 -177.9 -180.0 -170.3 51.2 162.4 0 0.0 0 0.0 0 0.0 0 0.0 12 31
18 115 SER S - 0 0 -157.3 -147.1 -179.8 -52.5 55.8 132.3 0 0.0 0 0.0 0 0.0 0 0.0 9 34
19 116 TYR Y S h > TS+ 0 0 -76.3 -38.6 -179.7 32.4 136.9 26.7 0 0.0 23 -0.7 0 0.0 0 0.0 9 37
20 117 LEU L H H > TS+ 0 0 -86.7 -35.9 -180.0 47.7 121.9 31.6 28 -0.5 26 -1.9 0 0.0 24 -1.4 14 44
21 118 MET M H H 4 TS+ 0 0 -80.0 -7.5 -179.8 70.1 101.8 52.7 28 -0.6 0 0.0 0 0.0 0 0.0 12 39
22 119 ASN N H H 4 TS- 0 0 -74.9 -46.7 -179.2 -14.0 130.8 20.0 0 0.0 0 0.0 0 0.0 0 0.0 9 31
23 120 HIS H H H < TS+ 0 0 -133.0 -11.3 -179.9 55.5 138.3 61.9 19 -0.7 0 0.0 0 0.0 0 0.0 7 33
24 121 PHE F S h < TS- 0 0 -100.6 -9.1 179.9 -135.1 91.3 55.9 20 -1.4 0 0.0 0 0.0 0 0.0 10 39
25 122 ASP D + 0 0 63.8 18.4 -179.9 155.3 51.0 41.5 0 0.0 0 0.0 0 0.0 0 0.0 7 35
26 123 LEU L - 0 0 -82.7 134.6 179.9 -131.5 49.3 130.9 20 -1.9 28 -2.0 0 0.0 0 0.0 7 46
27 124 PRO P S S S+ 0 0 -80.6 62.9 179.9 101.2 72.8 114.5 0 0.0 9 -1.8 0 0.0 0 0.0 11 35
28 125 THR T - 0 0 -147.7 142.6 -179.5 -127.5 65.6 176.8 26 -2.0 21 -0.6 0 0.0 20 -0.5 14 37
29 126 CYS C t > T - 0 0 -81.7 176.6 179.6 -109.4 30.3 104.5 0 0.0 33 -1.5 0 0.0 0 0.0 14 34
30 127 ASP D T T 4 TS+ 0 0 -83.6 -5.5 179.9 66.2 115.0 56.2 0 0.0 0 0.0 0 0.0 0 0.0 9 35
31 128 ASN N T T 4 TS+ 0 0 -85.3 -25.7 -179.7 34.9 109.4 39.9 0 0.0 0 0.0 0 0.0 0 0.0 5 31
32 129 CYS C T T 4 TS+ 0 0 -96.7 -34.2 -179.4 92.5 96.9 37.0 0 0.0 0 0.0 0 0.0 0 0.0 9 30
33 130 ARG R t < T - 0 0 -61.8 136.9 179.4 -152.3 64.0 110.9 29 -1.5 35 -0.7 0 0.0 0 0.0 10 35
34 131 ASP D t > T + 0 0 -112.1 81.7 -179.2 176.8 17.8 135.8 0 0.0 37 -2.1 0 0.0 40 -1.1 10 27
35 132 ALA A T T 3 TS+ 0 0 -58.3 -16.4 179.9 82.7 71.1 43.4 33 -0.7 0 0.0 0 0.0 0 0.0 8 28
36 133 ASP D T T 3 TS- 0 0 -57.4 -32.5 -180.0 -41.1 130.2 29.5 0 0.0 0 0.0 0 0.0 0 0.0 6 17
37 134 ASP D S t < TS+ 0 0 -160.2 -56.7 179.9 63.6 134.4 77.1 34 -2.1 0 0.0 0 0.0 0 0.0 8 23
38 135 LYS K S S S+ 0 0 -46.3 -74.7 -180.0 11.9 129.0 16.6 0 0.0 87 -0.7 0 0.0 0 0.0 9 27
39 136 HIS H S S S+ 0 0 -84.4 -0.1 179.4 136.0 92.9 60.0 0 0.0 41 -0.8 0 0.0 0 0.0 11 41
40 137 LYS K - 0 0 -48.7 93.5 -179.3 -130.1 60.0 102.3 34 -1.1 0 0.0 0 0.0 0 0.0 11 37
41 138 LEU L - 0 0 -41.9 163.9 179.9 -138.2 21.6 85.1 39 -0.8 0 0.0 0 0.0 0 0.0 11 44
42 139 ILE I E E BB - 84 0 -129.1 157.7 179.9 -104.8 15.4 155.7 84 -2.0 84 -1.9 0 0.0 0 0.0 10 49
43 140 THR T E E >BB T - 83 0 -82.9 134.6 179.8 -132.1 24.3 130.3 0 0.0 47 -2.0 0 0.0 0 0.0 10 48
44 141 LYS K H H > > TS+ 0 0 -49.1 -55.6 179.5 46.4 112.8 15.7 82 -1.8 48 -1.3 0 0.0 47 -0.9 10 46
45 142 THR T H H > 3 TS+ 0 0 -56.8 -31.1 179.6 60.2 107.7 30.1 0 0.0 49 -2.3 0 0.0 0 0.0 6 40
46 143 GLU E H H > 3>TS+ 0 0 -65.7 -34.6 179.6 49.7 102.9 28.6 0 0.0 50 -1.5 0 0.0 51 -0.5 9 44
47 144 ALA A H H X <5TS+ 0 0 -75.5 -20.7 -179.4 52.2 111.0 41.6 43 -2.0 53 -1.7 44 -0.9 51 -0.6 13 50
48 145 LYS K H H < 5TS+ 0 0 -82.5 -41.3 -179.3 27.2 121.8 27.0 44 -1.3 0 0.0 0 0.0 0 0.0 10 43
49 146 GLN Q H H < 5TS+ 0 0 -96.0 -12.5 -179.9 42.5 130.1 52.4 45 -2.3 0 0.0 0 0.0 0 0.0 9 36
50 147 GLU E H H < 5TS+ 0 0 -99.8 -40.1 179.8 19.8 132.5 35.2 46 -1.5 0 0.0 0 0.0 0 0.0 7 43
51 148 TYR Y S h < >TS+ 0 0 -128.0 -86.2 -179.7 14.1 104.3 63.4 54 -1.5 60 -1.2 0 0.0 61 -0.5 9 30
57 154 ASP D T T 4 5TS+ 0 0 -86.0 29.6 179.4 53.8 128.9 85.7 0 0.0 0 0.0 0 0.0 0 0.0 14 41
58 155 LEU L T T 4 5TS- 0 0 -125.2 -51.3 179.7 -9.8 134.3 50.4 0 0.0 0 0.0 0 0.0 0 0.0 14 43
59 156 GLU E T T 4 5TS+ 0 0 -135.4 11.5 -179.8 49.5 137.6 78.0 0 0.0 0 0.0 0 0.0 0 0.0 10 34
60 157 LYS K T T < 5TS+ 0 0 -129.7 -3.9 -179.9 101.2 72.1 66.8 56 -1.2 0 0.0 0 0.0 0 0.0 9 23
61 158 ARG R S t T + 0 0 -78.9 79.2 179.9 159.0 58.0 119.6 0 0.0 80 -0.8 0 0.0 0 0.0 8 18
78 175 TRP W T T 3 T + 0 0 -78.5 -5.6 -179.9 81.5 59.4 54.9 76 -2.1 0 0.0 0 0.0 0 0.0 11 20
79 176 GLY G T T 3 TS- 0 0 -68.2 -32.4 -179.9 -6.5 121.0 30.5 0 0.0 0 0.0 0 0.0 0 0.0 6 16
80 177 ASP D S t < TS+ 0 0 -158.6 55.8 179.8 155.3 86.9 100.3 77 -0.8 0 0.0 0 0.0 0 0.0 8 20
81 178 MET M - 0 0 -79.5 173.3 -179.6 -137.2 31.0 105.4 70 -0.9 0 0.0 0 0.0 0 0.0 10 25
82 179 LYS K e - 0 0 -136.3 139.6 179.7 -165.6 14.0 174.0 0 0.0 44 -1.8 0 0.0 0 0.0 10 35
83 180 LEU L E E BBC - 43 68 -111.0 -174.2 -179.5 -146.7 7.8 118.0 68 -0.9 68 -1.4 0 0.0 0 0.0 12 45
84 181 TYR Y E E BBC - 42 67 -154.8 143.8 178.9 -80.9 39.9 170.5 42 -1.9 42 -2.0 0 0.0 0 0.0 15 55
85 182 LEU L h > T - 0 0 -46.2 105.9 -177.8 -156.8 46.8 102.1 66 -1.9 89 -2.0 0 0.0 0 0.0 14 52
86 183 LYS K H H > TS+ 0 0 -57.4 -57.2 -178.2 54.5 87.0 14.8 0 0.0 90 -2.1 0 0.0 0 0.0 12 47
87 184 LEU L H H > TS+ 0 0 -50.7 -27.1 179.9 52.0 110.0 34.2 38 -0.7 91 -1.7 0 0.0 0 0.0 11 44
88 185 GLN Q H H > TS+ 0 0 -75.6 -52.6 179.9 42.7 110.5 14.3 0 0.0 92 -2.4 0 0.0 0 0.0 9 48
89 186 ILE I H H X TS+ 0 0 -65.6 -16.3 180.0 61.1 112.0 42.9 85 -2.0 93 -1.2 0 0.0 0 0.0 14 52
90 187 VAL V H H X TS+ 0 0 -75.3 -52.4 179.7 36.3 109.3 15.4 86 -2.1 94 -1.8 0 0.0 0 0.0 9 48
91 188 LYS K H H X TS+ 0 0 -66.5 -44.3 179.9 50.7 118.9 19.8 87 -1.7 95 -1.8 0 0.0 0 0.0 8 36
92 189 ARG R H H X TS+ 0 0 -62.2 -32.8 179.9 57.0 106.6 29.8 88 -2.4 96 -1.2 0 0.0 0 0.0 9 41
93 190 SER S H H X >TS+ 0 0 -64.6 -46.2 179.9 51.7 103.4 18.2 89 -1.2 97 -2.3 0 0.0 98 -0.8 14 45
94 191 LEU L H H X 5TS+ 0 0 -57.7 -41.7 179.6 42.7 114.8 22.2 90 -1.8 98 -1.2 0 0.0 0 0.0 12 32
95 192 GLU E H H < 5TS+ 0 0 -77.5 -16.4 -179.6 59.3 112.1 45.3 91 -1.8 0 0.0 0 0.0 0 0.0 8 28
96 193 VAL V H H < 5TS+ 0 0 -75.8 -61.4 -178.9 7.2 127.7 11.1 92 -1.2 0 0.0 0 0.0 0 0.0 9 36
97 194 TRP W H H < 5TS- 0 0 -95.4 -21.9 179.9 -90.2 118.2 44.7 93 -2.3 0 0.0 0 0.0 0 0.0 10 33
98 195 GLY G S h < TS- 0 0 179.4 -147.9 179.5 -53.9 75.7 153.1 0 0.0 103 -1.4 0 0.0 0 0.0 10 25
100 197 GLN Q H H > TS+ 0 0 -83.2 -64.4 179.3 41.2 131.3 16.3 0 0.0 104 -2.1 0 0.0 0 0.0 7 26
101 198 GLU E H H > TS+ 0 0 -49.2 -42.4 179.0 47.8 120.9 21.8 0 0.0 105 -1.7 0 0.0 0 0.0 6 21
102 199 ALA A H H > TS+ 0 0 -64.3 -47.9 179.4 59.0 103.8 15.9 0 0.0 106 -2.0 0 0.0 0 0.0 10 24
103 200 LEU L H H X TS+ 0 0 -49.6 -33.0 179.5 55.6 103.8 29.7 99 -1.4 107 -2.2 0 0.0 0 0.0 14 31
104 201 GLU E H H X TS+ 0 0 -65.7 -54.2 179.2 49.7 103.7 10.6 100 -2.1 108 -1.7 0 0.0 0 0.0 8 27
105 202 GLU E H H X TS+ 0 0 -54.1 -26.9 179.6 57.7 109.4 33.2 101 -1.7 109 -1.9 0 0.0 0 0.0 8 24
106 203 ALA A H H X TS+ 0 0 -68.9 -53.9 179.6 55.3 97.9 12.1 102 -2.0 110 -1.7 0 0.0 0 0.0 10 28
107 204 LYS K H H X TS+ 0 0 -47.3 -35.1 179.6 49.0 110.9 28.7 103 -2.2 111 -1.4 0 0.0 0 0.0 12 29
108 205 GLU E H H X TS+ 0 0 -73.0 -40.7 179.7 59.7 102.1 23.7 104 -1.7 112 -1.0 0 0.0 0 0.0 8 20
109 206 VAL V H H X TS+ 0 0 -57.4 -25.4 180.0 42.7 111.8 35.3 105 -1.9 113 -0.5 0 0.0 0 0.0 8 21
110 207 ARG R H H < TS+ 0 0 -91.3 -27.6 179.6 48.4 114.4 39.8 106 -1.7 0 0.0 0 0.0 0 0.0 8 20
111 208 GLN Q H H < TS+ 0 0 -91.1 4.3 179.5 58.5 107.8 65.3 107 -1.4 0 0.0 0 0.0 0 0.0 6 15
112 209 GLU E H H < T 0 0 -101.5 -26.9 -179.6 999.9 999.9 45.2 108 -1.0 0 0.0 0 0.0 0 0.0 5 11
113 210 ASN N h < T 0 0 -92.3 999.9 999.9 999.9 999.9 132.7 109 -0.5 0 0.0 0 0.0 0 0.0 4 10
1xpa-.pdb
1XPA DNA REPAIR MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S EE SSS EES SHHHHS S TTT TTSSS EEHHHHHHHS SSTTTTSSS EE SSSS TTS EE HHHHHHHHHHHHSSH Kabs/Sand
chirality -+++---++-+-+----+++-+-+-+--+++-++-+++----+++++++-+--+++-++-+------+---+-+-++-+-----+++++++++++---+ chirality
bends S SSS S SSSSSS S SSS SSSSS SSSSSSSS SSSSSSSSS SSSS SS SSSSSSSSSSSSSSS bends
turns TTTTTT TTTTTTTTT TTTTTTTTT TTTTTT TTTT TTTTTTTTTTTTTTTT turns
5-turns >5555< >5555< >5555< 5-turns
3-turns >33< >33< >33< 3-turns
bridge-2 CC bridge-2
bridge-1 AA AA BB CC BB bridge-1
sheets AA AA BB BB BB sheets
4-turns >>44<< >444< >>>>X<<<< >444< >>>>XXXXXX<<<<>> 4-turns
summary S EEeSSS eEES hHHHHh S tTTTttTTtSS EEHHHHHHHh StTTTTtSS eEE SSSStTTt eEEhHHHHHHHHHHHHhhH summary
sequence MEFDYVICEECGKEFMDSYLMNHFDLPTCDNCRDADDKHKLITKTEAKQEYLLKDCDLEKREPPLKFIVKKNPHHSQWGDMKLYLKLQIVKRSLEVWGSQ sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHHHHHHHHH Kabs/Sand
chirality +++++++++++ chirality
bends SSSSSSSSSSS bends
turns TTTTTTTTTTTTT turns
5-turns 5-turns
3-turns 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >>XXXXXXX<<<< 4-turns
summary HHHHHHHHHHHHh summary
sequence EALEEAKEVRQEN sequence
110