Secondary structure calculation program - copyright by David Keith Smith, 1989
1i3jA.pdb
1I3J HYDROLASE/DNA MOL_ID: 1; MOL_ID: 1;
Sequence length - 96
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 A 149 LYS K 0 0 999.9 144.2 178.8 999.9 999.9 999.9 0 0.0 9 -2.5 0 0.0 0 0.0 6 16
2 A 150 PHE F B B A - 8 0 -119.5 142.1 177.6 -131.4 999.9 158.5 0 0.0 0 0.0 0 0.0 0 0.0 9 19
3 A 151 CYS C t > T - 0 0 -79.3 159.9 178.8 -104.9 36.2 117.3 7 -3.0 6 -2.0 0 0.0 0 0.0 12 20
4 A 152 A LYS K T T 3 TS+ 0 0 -54.0 -32.0 -179.0 59.2 122.9 35.1 0 0.0 0 0.0 0 0.0 0 0.0 6 19
5 A 153 CYS C T T 3 TS- 0 0 -72.9 -18.8 -179.6 -104.7 122.2 48.6 0 0.0 0 0.0 0 0.0 0 0.0 6 17
6 A 154 GLY G S t < TS+ 0 0 117.4 -22.4 179.6 117.6 79.0 80.4 3 -2.0 0 0.0 0 0.0 0 0.0 6 18
7 A 155 VAL V - 0 0 -77.1 164.0 177.3 -100.5 68.2 107.3 0 0.0 3 -3.0 0 0.0 0 0.0 8 18
8 A 156 ARG R B B A + 2 0 -81.5 148.3 178.9 175.8 43.0 125.8 0 0.0 0 0.0 0 0.0 0 0.0 8 19
9 A 157 ILE I - 0 0 -145.3 161.4 178.3 -84.7 38.8 160.0 1 -2.5 0 0.0 0 0.0 0 0.0 10 19
10 A 158 GLN Q t > T - 0 0 -65.3 152.1 179.7 -116.8 40.2 110.9 0 0.0 13 -1.8 0 0.0 0 0.0 6 18
11 A 159 THR T T T 3 TS+ 0 0 -64.7 -16.5 -179.8 62.0 115.3 46.1 0 0.0 0 0.0 0 0.0 0 0.0 6 15
12 A 160 SER S T T 3 TS+ 0 0 -84.6 -11.5 179.9 84.0 91.6 54.6 0 0.0 0 0.0 0 0.0 0 0.0 4 13
13 A 161 ALA A t < T - 0 0 -93.5 153.9 178.9 -155.4 62.7 128.0 10 -1.8 0 0.0 0 0.0 0 0.0 7 20
14 A 162 TYR Y S S S- 0 0 -95.4 -27.2 179.1 -9.3 79.6 45.5 0 0.0 0 0.0 0 0.0 0 0.0 7 22
15 A 163 THR T S S S- 0 0 -156.2 176.2 177.7 -82.7 83.1 158.5 0 0.0 0 0.0 0 0.0 0 0.0 11 22
16 A 164 CYS C t > T - 0 0 -80.1 167.2 179.6 -102.4 51.9 114.7 0 0.0 20 -0.7 0 0.0 0 0.0 11 21
17 A 165 SER S T T 4 > TS+ 0 0 -59.0 -39.9 -179.0 52.8 121.2 27.8 0 0.0 20 -0.7 0 0.0 0 0.0 5 24
18 A 166 LYS K T T 4 3 TS+ 0 0 -64.8 -37.6 -178.5 47.7 109.8 27.7 0 0.0 0 0.0 0 0.0 0 0.0 5 19
19 A 167 CYS C T T 4 3 TS+ 0 0 -83.6 -5.6 -179.6 120.2 80.1 60.4 0 0.0 0 0.0 0 0.0 0 0.0 8 21
20 A 168 ARG R t < < T - 0 0 -62.6 133.4 179.2 -128.0 64.5 112.3 16 -0.7 22 -0.6 17 -0.7 0 0.0 8 25
21 A 169 ASN N + 0 0 -87.1 122.6 -179.6 154.3 43.2 139.9 0 0.0 0 0.0 0 0.0 0 0.0 6 20
22 A 170 ARG R + 0 0 -129.5 12.0 -178.0 111.0 35.9 78.4 20 -0.6 0 0.0 0 0.0 0 0.0 8 17
23 A 171 SER S S g > TS- 0 0 -93.7 154.3 -179.6 -26.5 82.0 125.3 0 0.0 26 -2.4 0 0.0 0 0.0 6 15
24 A 172 GLY G G G > TS+ 0 0 48.4 -133.2 -177.8 4.0 135.4 97.2 0 0.0 27 -2.1 0 0.0 0 0.0 6 12
25 A 173 GLU E G G 3 TS+ 0 0 -59.2 -12.7 -179.4 65.5 126.8 54.0 0 0.0 0 0.0 0 0.0 0 0.0 7 12
26 A 174 ASN N G G < TS+ 0 0 -88.3 -9.3 -179.7 110.0 75.2 53.5 23 -2.4 0 0.0 0 0.0 0 0.0 8 16
27 A 175 ASN N S g X TS- 0 0 -66.2 148.1 -180.0 -128.4 74.0 109.0 24 -2.1 30 -0.9 0 0.0 0 0.0 9 15
28 A 176 A SER S T T 3 TS+ 0 0 -70.2 -17.2 179.6 40.7 110.9 49.2 0 0.0 0 0.0 0 0.0 0 0.0 5 14
29 A 177 PHE F T T > TS+ 0 0 -113.1 7.4 -179.8 138.2 83.3 72.2 0 0.0 32 -1.9 0 0.0 0 0.0 5 15
30 A 178 PHE F T T < TS+ 0 0 -57.0 133.8 -179.3 3.5 77.3 105.7 27 -0.9 0 0.0 0 0.0 0 0.0 8 13
31 A 179 ASN N T T 3 TS+ 0 0 63.3 16.6 176.5 128.4 100.1 49.8 0 0.0 0 0.0 0 0.0 0 0.0 5 13
32 A 180 HIS H t < T - 0 0 -93.4 165.2 178.5 -139.2 50.6 126.1 29 -1.9 0 0.0 0 0.0 0 0.0 5 15
33 A 181 LYS K - 0 0 -125.4 142.2 178.2 -123.1 13.2 163.6 0 0.0 0 0.0 0 0.0 0 0.0 4 14
34 A 182 HIS H - 0 0 -83.6 142.9 179.1 -116.8 31.5 131.2 0 0.0 0 0.0 0 0.0 0 0.0 7 15
35 A 183 SER S h > T - 0 0 -70.5 165.4 177.3 -108.7 25.0 103.1 0 0.0 39 -2.2 0 0.0 0 0.0 6 13
36 A 184 ASP D H H > TS+ 0 0 -63.0 -31.4 -179.8 59.0 122.3 31.8 0 0.0 40 -1.6 0 0.0 0 0.0 6 12
37 A 185 ILE I H H > TS+ 0 0 -64.8 -42.3 -179.8 45.5 105.5 24.7 0 0.0 41 -1.8 0 0.0 0 0.0 7 12
38 A 186 THR T H H > TS+ 0 0 -66.7 -45.1 -179.7 54.7 109.8 20.6 0 0.0 42 -2.3 0 0.0 0 0.0 8 15
39 A 187 LYS K H H X TS+ 0 0 -57.1 -34.4 179.7 50.6 108.2 32.0 35 -2.2 43 -2.2 0 0.0 0 0.0 9 15
40 A 188 SER S H H X TS+ 0 0 -72.6 -38.6 179.1 52.1 107.2 27.9 36 -1.6 44 -2.1 0 0.0 0 0.0 8 14
41 A 189 LYS K H H X TS+ 0 0 -63.6 -38.1 -179.6 45.7 112.9 27.0 37 -1.8 45 -1.5 0 0.0 0 0.0 8 14
42 A 190 ILE I H H X TS+ 0 0 -69.4 -40.8 -179.7 55.6 110.3 24.5 38 -2.3 46 -1.3 0 0.0 0 0.0 8 16
43 A 191 SER S H H X TS+ 0 0 -58.5 -42.6 -178.5 47.3 107.5 29.5 39 -2.2 47 -1.4 0 0.0 0 0.0 8 16
44 A 192 GLU E H H < TS+ 0 0 -71.1 -38.8 179.7 49.5 111.2 28.7 40 -2.1 0 0.0 0 0.0 0 0.0 7 14
45 A 193 LYS K H H < TS+ 0 0 -73.0 -20.4 -179.5 45.8 115.0 43.8 41 -1.5 0 0.0 0 0.0 0 0.0 6 14
46 A 194 MET M H H < > TS+ 0 0 -93.6 -23.6 -178.9 112.7 82.4 44.9 42 -1.3 49 -2.4 0 0.0 0 0.0 7 14
47 A 195 LYS K T h < 3 TS+ 0 0 -53.4 129.6 179.4 14.6 87.1 105.0 43 -1.4 0 0.0 0 0.0 0 0.0 6 12
48 A 196 GLY G T T 3 TS+ 0 0 85.6 -1.5 179.0 130.0 93.6 63.3 0 0.0 0 0.0 0 0.0 0 0.0 4 15
49 A 197 LYS K t < T - 0 0 -90.6 130.2 177.8 -148.0 47.6 140.0 46 -2.4 0 0.0 0 0.0 0 0.0 5 16
50 A 198 LYS K - 0 0 -92.4 142.8 -179.7 -119.6 23.2 138.9 0 0.0 0 0.0 0 0.0 0 0.0 5 19
51 A 199 PRO P t > T - 0 0 -80.3 169.0 -179.1 -110.2 18.2 106.3 0 0.0 54 -0.9 0 0.0 0 0.0 5 16
52 A 200 SER S T T 3 TS+ 0 0 -72.2 -13.9 -179.7 70.8 107.8 54.0 0 0.0 0 0.0 0 0.0 0 0.0 4 13
53 A 201 ASN N T T 3 T + 0 0 -92.8 22.8 179.1 127.3 68.7 82.0 0 0.0 0 0.0 0 0.0 0 0.0 4 16
54 A 202 ILE I t < T - 0 0 -75.6 152.9 178.7 -141.5 50.5 116.5 51 -0.9 0 0.0 0 0.0 0 0.0 9 26
55 A 203 LYS K - 0 0 -120.6 119.8 178.0 -132.4 8.9 163.2 0 0.0 0 0.0 0 0.0 0 0.0 9 28
56 A 204 LYS K e - 0 0 -63.7 144.2 -178.7 -166.3 34.8 113.0 0 0.0 95 -2.1 0 0.0 0 0.0 11 30
57 A 205 ILE I E E AAB - 64 94 -139.8 148.7 176.3 -149.4 24.2 168.8 64 -2.1 64 -2.5 0 0.0 59 -0.5 14 36
58 A 206 SER S E E AAB - 63 93 -116.0 117.7 177.3 -159.3 7.5 166.2 93 -2.6 93 -2.0 0 0.0 60 -1.2 12 33
59 A 207 CYS C E E AAB> TS- 62 92 -95.9 84.6 -178.7 -54.8 78.0 138.2 62 -3.2 62 -2.0 57 -0.5 0 0.0 11 38
60 A 208 ASP D T e 3 TS- 0 0 48.5 37.8 179.3 -28.0 123.4 35.2 91 -1.9 0 0.0 58 -1.2 0 0.0 8 27
61 A 209 GLY G T T 3 TS+ 0 0 118.5 -30.1 179.4 101.8 117.6 87.3 0 0.0 63 -0.7 0 0.0 0 0.0 5 21
62 A 210 VAL V E E AA < T - 59 0 -93.3 114.9 -176.2 -152.3 62.6 145.8 59 -2.0 59 -3.2 0 0.0 0 0.0 6 26
63 A 211 ILE I E E AA - 58 0 -96.8 152.2 -179.5 -174.6 16.7 126.7 61 -0.7 0 0.0 0 0.0 0 0.0 9 28
64 A 212 PHE F E E AA - 57 0 -138.1 152.2 178.8 -125.8 34.2 163.3 57 -2.5 57 -2.1 0 0.0 0 0.0 11 31
65 A 213 ASP D S S S+ 0 0 -69.2 -24.1 -179.7 2.6 95.9 40.7 0 0.0 0 0.0 0 0.0 0 0.0 9 30
66 A 214 CYS C S h > TS- 0 0 -157.7 162.9 -179.1 -106.6 74.4 168.9 0 0.0 70 -1.6 0 0.0 0 0.0 10 37
67 A 215 ALA A H H > TS+ 0 0 -62.9 -33.9 -179.7 60.5 116.2 33.6 0 0.0 71 -2.5 0 0.0 0 0.0 13 41
68 A 216 ALA A H H > TS+ 0 0 -64.7 -36.7 177.2 50.1 102.8 30.0 0 0.0 72 -2.6 0 0.0 0 0.0 7 38
69 A 217 ASP D H H > TS+ 0 0 -66.3 -39.8 179.2 49.7 111.3 24.4 0 0.0 73 -2.1 0 0.0 0 0.0 9 33
70 A 218 ALA A H H X TS+ 0 0 -63.5 -41.5 178.9 50.7 110.1 24.0 66 -1.6 74 -2.5 0 0.0 0 0.0 13 37
71 A 219 ALA A H H X >TS+ 0 0 -60.4 -46.3 179.8 48.0 111.6 21.6 67 -2.5 76 -2.1 0 0.0 75 -1.5 13 33
72 A 220 ARG R H H < 5TS+ 0 0 -64.8 -32.2 -179.8 48.7 112.3 34.9 68 -2.6 0 0.0 0 0.0 0 0.0 9 22
73 A 221 HIS H H H < 5TS+ 0 0 -74.0 -46.7 179.6 37.1 119.0 20.7 69 -2.1 0 0.0 0 0.0 0 0.0 7 23
74 A 222 PHE F H H < 5TS- 0 0 -78.4 -14.2 -178.4 -127.3 108.2 48.8 70 -2.5 0 0.0 0 0.0 0 0.0 6 29
75 A 223 LYS K T h < 5T + 0 0 64.5 54.7 179.2 121.8 66.6 13.4 71 -1.5 0 0.0 0 0.0 0 0.0 6 18
76 A 224 ILE I t > T - 0 0 -85.6 154.4 179.3 -117.2 32.4 120.1 0 0.0 81 -1.2 0 0.0 80 -0.6 8 19
78 A 226 A SER S H H > 3 TS+ 0 0 -57.5 -34.8 -179.9 61.2 115.6 30.5 0 0.0 82 -1.6 0 0.0 0 0.0 9 30
79 A 227 GLY G H H > 3 TS+ 0 0 -60.1 -39.1 179.7 53.0 100.8 29.0 0 0.0 83 -2.0 0 0.0 0 0.0 6 22
80 A 228 LEU L H H > < TS+ 0 0 -66.9 -29.6 179.6 58.5 102.5 35.0 77 -0.6 84 -2.4 0 0.0 0 0.0 9 29
81 A 229 VAL V H H X TS+ 0 0 -64.2 -45.4 179.5 45.7 108.0 20.1 77 -1.2 85 -2.1 0 0.0 0 0.0 12 39
82 A 230 THR T H H X TS+ 0 0 -62.0 -43.6 179.2 54.7 110.9 24.8 78 -1.6 86 -1.8 0 0.0 0 0.0 8 36
83 A 231 TYR Y H H X TS+ 0 0 -57.5 -43.7 -178.1 45.1 109.8 26.4 79 -2.0 87 -1.3 0 0.0 0 0.0 8 26
84 A 232 ARG R H H < TS+ 0 0 -72.5 -31.7 179.1 57.9 107.9 31.9 80 -2.4 92 -0.5 0 0.0 0 0.0 11 29
85 A 233 VAL V H H < TS+ 0 0 -64.4 -36.0 -179.3 41.4 112.2 27.8 81 -2.1 0 0.0 0 0.0 0 0.0 11 36
86 A 234 A LYS K H H < TS+ 0 0 -84.5 -20.6 -179.5 102.5 97.2 43.9 82 -1.8 0 0.0 0 0.0 0 0.0 7 22
87 A 235 SER S h < > T - 0 0 -69.8 139.8 178.4 -147.7 64.6 111.4 83 -1.3 90 -1.0 0 0.0 0 0.0 8 18
88 A 236 A ASP D T T 3 TS+ 0 0 -79.4 -4.9 -179.5 65.7 98.2 60.9 0 0.0 0 0.0 0 0.0 0 0.0 5 15
89 A 237 LYS K T T 3 TS+ 0 0 -97.5 -1.4 179.5 54.5 99.4 65.0 0 0.0 0 0.0 0 0.0 0 0.0 5 15
90 A 238 TRP W t < T - 0 0 -129.5 156.6 177.0 -140.9 69.3 155.7 87 -1.0 0 0.0 0 0.0 0 0.0 8 22
91 A 239 ASN N e + 0 0 -114.3 63.0 179.4 133.3 54.8 122.9 0 0.0 60 -1.9 0 0.0 0 0.0 10 23
92 A 240 TRP W E E AB + 59 0 -113.6 127.3 -178.0 164.1 26.5 164.7 84 -0.5 0 0.0 0 0.0 0 0.0 11 36
93 A 241 PHE F E E AB - 58 0 -147.9 148.5 179.2 -114.2 36.6 175.4 58 -2.0 58 -2.6 0 0.0 0 0.0 9 34
94 A 242 TYR Y E E AB - 57 0 -80.0 147.2 179.8 -113.8 35.7 121.3 0 0.0 96 -1.0 0 0.0 0 0.0 9 33
95 A 243 ILE I e 0 0 -86.9 105.2 -179.8 999.9 999.9 138.4 56 -2.1 0 0.0 0 0.0 0 0.0 7 24
96 A 244 ASN N 0 0 98.1 999.9 999.9 999.9 999.9 138.8 94 -1.0 0 0.0 0 0.0 0 0.0 2 16
1i3jA.pdb
1I3J HYDROLASE/DNA MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand B TTS B TT SS TTT SGGGSTTTT HHHHHHHHHHHTT TT EEETTEEESSHHHHHHHHT HHHHHHHHH TT EEE Kabs/Sand
chirality --+-+-+--++----+++-++-+++-++++----+++++++++++++---++-------+---+-+++++++-+--+++++++++-++-++-- chirality
bends SSS SS SS SSS SSSSSSSSS SSSSSSSSSSSSS S SSS SSSSSSSSSS SSSSSSSSS SS bends
turns TTTT TTTT TTTTT TTTTTTTTTT TTTTTTTTTTTTTTT TTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >>3<3< >33< >33< >33< >33< >33< 3-turns
bridge-2 BBB bridge-2
bridge-1 A A AAA AAA BBB bridge-1
sheets AAA AAA AAA sheets
4-turns >444< >>>>XXXXX<<<< >>>>XX<<<< >>>>XXX<<<< 4-turns
summary BtTTt B tTTtSStTTTt gGGGgTTTTt hHHHHHHHHHHHhTt tTTt eEEEeTEEEShHHHHHHHHhthHHHHHHHHHhTTteEEEe summary
sequence KFCKCGVRIQTSAYTCSKCRNRSGENNSFFNHKHSDITKSKISEKMKGKKPSNIKKISCDGVIFDCAADAARHFKISSGLVTYRVKSDKWNWFYIN sequence
10 20 30 40 50 60 70 80 90