Secondary structure calculation program - copyright by David Keith Smith, 1989
1kcqA.pdb
1KCQ STRUCTURAL PROTEIN MOL_ID: 1; MOL_ID: 1;
Sequence length - 104
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 158 VAL V 0 0 999.9 999.9 999.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 -1 -1
2 A 159 VAL V 0 0 -121.3 143.0 177.0 999.9 999.9 170.8 0 0.0 0 0.0 0 0.0 0 0.0 5 27
3 A 160 GLN Q + 0 0 -145.4 98.9 179.2 146.1 999.9 145.5 0 0.0 0 0.0 0 0.0 0 0.0 8 35
4 A 161 ARG R E E AA - 35 0 -132.7 156.6 178.5 -154.2 29.0 161.9 35 -2.1 35 -2.5 0 0.0 0 0.0 11 39
5 A 162 LEU L E E AAB - 34 19 -134.1 127.3 176.5 -164.3 8.0 178.3 19 -0.5 19 -2.3 0 0.0 0 0.0 12 44
6 A 163 PHE F E E AAB - 33 18 -112.6 140.4 173.4 -146.1 12.3 160.5 33 -2.0 33 -2.4 0 0.0 8 -0.5 11 50
7 A 164 GLN Q E E AAB - 32 17 -99.8 126.6 -177.3 -159.3 13.0 157.5 17 -3.0 17 -2.5 0 0.0 9 -0.7 15 54
8 A 165 VAL V E E AAB + 31 16 -113.1 102.1 -174.5 158.9 28.7 159.3 31 -3.2 31 -2.3 6 -0.5 0 0.0 15 58
9 A 166 LYS K E E A B + 0 15 -134.8 144.6 175.3 73.4 8.1 173.9 15 -2.5 15 -2.6 7 -0.7 0 0.0 11 48
10 A 167 GLY G E E A B - 0 14 145.4 170.9 176.3 -153.0 34.2 148.3 0 0.0 0 0.0 0 0.0 0 0.0 13 36
11 A 168 ARG R S e S+ 0 0 -135.2 -65.4 177.3 31.5 100.5 70.2 103 -0.6 0 0.0 13 -0.5 0 0.0 11 28
12 A 169 ARG R S S S+ 0 0 -60.8 -60.1 178.0 7.6 143.7 11.4 103 -2.3 0 0.0 0 0.0 0 0.0 6 21
13 A 170 A VAL V S e S- 0 0 -123.7 124.3 178.7 -148.9 78.3 174.7 0 0.0 11 -0.5 0 0.0 0 0.0 6 25
14 A 171 VAL V E E AB - 10 0 -95.5 129.9 179.6 -174.6 18.2 148.9 0 0.0 0 0.0 0 0.0 0 0.0 11 35
15 A 172 ARG R E E AB - 9 0 -122.0 148.5 176.6 -147.0 19.6 157.4 9 -2.6 9 -2.5 0 0.0 17 -0.5 9 36
16 A 173 ALA A E E AB + 8 0 -111.9 120.5 -178.3 176.3 28.0 170.0 0 0.0 0 0.0 0 0.0 0 0.0 11 44
17 A 174 THR T E E AB - 7 0 -130.9 136.2 178.7 -112.5 32.0 171.2 7 -2.5 7 -3.0 15 -0.5 0 0.0 7 31
18 A 175 GLU E E E AB + 6 0 -68.2 135.9 -179.5 175.6 39.5 113.4 0 0.0 0 0.0 0 0.0 0 0.0 8 32
19 A 176 VAL V E E AB - 5 0 -131.6 167.6 -179.4 -63.9 43.0 147.7 5 -2.3 5 -0.5 0 0.0 0 0.0 9 26
20 A 177 PRO P - 0 0 -58.7 139.6 -179.3 -110.6 54.2 108.9 0 0.0 22 -1.5 0 0.0 0 0.0 7 26
21 A 178 VAL V S S S+ 0 0 -76.1 90.8 -178.1 103.1 79.6 127.6 0 0.0 0 0.0 0 0.0 0 0.0 10 37
22 A 179 SER S S g > TS- 0 0 -164.5 153.0 175.1 -113.6 82.7 163.5 20 -1.5 25 -1.8 0 0.0 0 0.0 7 36
23 A 180 TRP W G G > TS+ 0 0 -63.1 -23.8 179.2 74.1 110.9 39.9 0 0.0 26 -1.3 0 0.0 0 0.0 9 48
24 A 181 GLU E G G 3 TS+ 0 0 -63.2 -18.4 176.3 58.0 89.7 45.7 0 0.0 0 0.0 0 0.0 0 0.0 6 35
25 A 182 SER S G G < TS+ 0 0 -81.4 -21.1 -177.2 91.1 93.0 46.9 22 -1.8 0 0.0 0 0.0 0 0.0 9 40
26 A 183 PHE F g < T + 0 0 -78.2 158.2 175.8 171.0 47.5 108.5 23 -1.3 0 0.0 0 0.0 0 0.0 11 54
27 A 184 ASN N t > T - 0 0 -154.5 163.1 -178.2 -113.7 42.1 163.4 0 0.0 30 -0.6 0 0.0 0 0.0 11 45
28 A 185 ASN N T T 3 TS+ 0 0 -85.8 6.5 -177.0 62.8 105.1 65.4 97 -2.6 47 -3.1 0 0.0 0 0.0 15 41
29 A 186 GLY G T T 3 TS+ 0 0 -107.1 -10.3 -178.1 39.6 101.1 61.1 0 0.0 0 0.0 0 0.0 0 0.0 14 44
30 A 187 ASP D S e < TS- 0 0 -124.9 -177.0 174.4 -102.8 79.9 135.4 27 -0.6 45 -2.4 0 0.0 0 0.0 17 55
31 A 188 CYS C E E AAC - 8 44 -113.1 154.5 -176.6 -160.4 28.6 140.3 8 -2.3 8 -3.2 0 0.0 0 0.0 16 64
32 A 189 PHE F E E AAC - 7 43 -135.6 144.6 179.5 -153.0 9.1 169.7 43 -3.1 43 -3.0 0 0.0 34 -0.5 14 71
33 A 190 A ILE I E E AAC - 6 42 -124.8 109.3 178.4 -164.6 5.6 160.1 6 -2.4 6 -2.0 0 0.0 35 -0.9 14 68
34 A 191 LEU L E E AAC - 5 41 -94.1 105.6 -178.7 -158.5 12.9 147.5 41 -2.7 41 -3.1 32 -0.5 36 -0.7 14 62
35 A 192 ASP D E E AAC + 4 40 -90.9 113.2 -179.8 168.6 22.1 141.5 4 -2.5 4 -2.1 33 -0.9 0 0.0 11 56
36 A 193 LEU L e - 0 0 -111.4 23.8 176.3 -114.1 49.8 93.1 39 -2.5 38 -1.3 34 -0.7 0 0.0 10 42
37 A 194 GLY G S S S+ 0 0 87.4 -90.2 178.4 30.6 107.2 127.7 0 0.0 0 0.0 0 0.0 0 0.0 9 35
38 A 195 ASN N S e S+ 0 0 -77.6 -15.6 178.5 44.9 128.5 48.5 36 -1.3 73 -2.2 0 0.0 0 0.0 8 31
39 A 196 ASN N E E A d - 0 73 -131.9 136.5 -177.7 -165.2 68.0 176.9 0 0.0 36 -2.5 0 0.0 0 0.0 10 42
40 A 197 ILE I E E ACd - 35 74 -124.8 120.7 -178.5 -151.8 9.6 172.2 73 -2.8 75 -3.3 0 0.0 42 -0.7 15 52
41 A 198 HIS H E E ACd - 34 75 -102.8 110.6 177.9 -166.6 5.8 146.3 34 -3.1 34 -2.7 0 0.0 43 -0.8 15 55
42 A 199 GLN Q E E ACd + 33 76 -92.6 110.4 -179.3 179.3 15.2 144.4 75 -2.3 77 -3.2 40 -0.7 0 0.0 15 63
43 A 200 TRP W E E ACd - 32 77 -116.7 131.8 179.5 -165.2 9.2 158.2 32 -3.0 32 -3.1 41 -0.8 0 0.0 13 62
44 A 201 CYS C E E ACd - 31 78 -121.1 136.8 -178.6 -124.4 19.1 164.6 77 -1.8 79 -1.1 0 0.0 0 0.0 14 54
45 A 202 GLY G e > T - 0 0 -69.6 158.2 179.2 -114.1 26.6 109.8 30 -2.4 48 -1.7 0 0.0 0 0.0 12 50
46 A 203 A SER S T T 3 TS+ 0 0 -62.4 -29.7 179.8 44.1 119.2 36.5 0 0.0 0 0.0 0 0.0 0 0.0 8 34
47 A 204 ASN N T T 3 TS+ 0 0 -100.2 15.2 176.2 124.3 85.3 77.3 28 -3.1 0 0.0 0 0.0 0 0.0 8 33
48 A 205 SER S t < T - 0 0 -67.2 156.7 179.3 -123.2 57.9 109.5 45 -1.7 0 0.0 0 0.0 0 0.0 12 46
49 A 206 ASN N h > T - 0 0 -100.2 167.9 -177.6 -106.2 20.6 122.9 0 0.0 53 -2.3 0 0.0 0 0.0 9 39
50 A 207 ARG R H H > TS+ 0 0 -60.8 -36.2 179.0 56.6 118.2 30.8 0 0.0 54 -2.6 0 0.0 0 0.0 6 33
51 A 208 TYR Y H H > TS+ 0 0 -63.3 -43.6 178.6 46.5 109.0 21.5 0 0.0 55 -2.4 0 0.0 0 0.0 9 34
52 A 209 GLU E H H > TS+ 0 0 -65.9 -41.8 178.6 50.4 111.7 25.1 0 0.0 56 -2.5 0 0.0 0 0.0 15 47
53 A 210 ARG R H H X TS+ 0 0 -63.2 -43.1 176.9 48.9 111.7 22.1 49 -2.3 57 -1.8 0 0.0 0 0.0 11 46
54 A 211 LEU L H H X TS+ 0 0 -59.6 -46.8 179.5 45.7 113.2 22.8 50 -2.6 58 -2.2 0 0.0 0 0.0 8 36
55 A 212 LYS K H H X TS+ 0 0 -65.6 -35.1 179.3 58.2 107.7 29.3 51 -2.4 59 -3.0 0 0.0 0 0.0 12 38
56 A 213 ALA A H H X TS+ 0 0 -62.0 -40.9 176.6 48.0 107.2 23.4 52 -2.5 60 -2.7 0 0.0 0 0.0 14 48
57 A 214 THR T H H X TS+ 0 0 -63.8 -45.4 177.9 50.2 111.7 21.2 53 -1.8 61 -2.7 0 0.0 0 0.0 9 45
58 A 215 A GLN Q H H X TS+ 0 0 -60.1 -45.0 -179.8 44.1 114.0 21.8 54 -2.2 62 -2.1 0 0.0 0 0.0 8 40
59 A 216 VAL V H H X TS+ 0 0 -67.4 -42.6 179.6 48.7 114.4 15.7 55 -3.0 63 -2.7 0 0.0 0 0.0 9 50
60 A 217 A SER S H H X TS+ 0 0 -62.7 -43.9 179.2 41.6 116.7 21.4 56 -2.7 64 -2.2 0 0.0 0 0.0 13 49
61 A 218 LYS K H H X TS+ 0 0 -73.6 -29.2 177.8 57.7 111.9 34.0 57 -2.7 65 -3.3 0 0.0 0 0.0 9 38
62 A 219 GLY G H H X >TS+ 0 0 -66.3 -44.2 177.4 45.2 108.3 22.0 58 -2.1 66 -2.6 0 0.0 67 -1.0 9 35
63 A 220 ILE I H H X >TS+ 0 0 -63.0 -47.6 -179.1 48.4 115.9 15.5 59 -2.7 68 -1.5 0 0.0 67 -1.1 9 40
64 A 221 ARG R H H < 5TS+ 0 0 -57.4 -50.3 -175.5 27.1 124.7 20.5 60 -2.2 70 -2.9 0 0.0 0 0.0 15 33
65 A 222 ASP D H H < 5TS+ 0 0 -86.1 -39.5 -178.2 33.4 130.8 28.3 61 -3.3 0 0.0 0 0.0 0 0.0 10 22
66 A 223 ASN N H H < 5TS+ 0 0 -87.7 -36.1 -178.7 29.2 129.8 35.6 62 -2.6 0 0.0 0 0.0 0 0.0 8 21
67 A 224 GLU E T h < T - 44 0 -154.0 174.2 -179.0 -42.7 50.3 160.1 0 0.0 81 -3.1 0 0.0 0 0.0 10 44
79 A 236 GLU E T e 3 TS+ 0 0 -48.9 117.4 179.8 15.7 129.4 103.7 44 -1.1 0 0.0 0 0.0 0 0.0 10 39
80 A 237 GLY G T T 3 TS+ 0 0 103.7 -18.3 -178.5 69.3 117.2 81.7 0 0.0 0 0.0 0 0.0 0 0.0 4 28
81 A 238 THR T t < T + 0 0 -116.7 20.9 -179.9 148.1 59.8 80.3 78 -3.1 0 0.0 0 0.0 0 0.0 6 25
82 A 239 GLU E - 0 0 -57.6 128.8 179.6 -120.9 48.5 110.5 0 0.0 0 0.0 0 0.0 0 0.0 10 40
83 A 240 PRO P h > > T - 0 0 -65.8 156.4 178.0 -114.6 18.9 105.7 0 0.0 87 -1.5 0 0.0 86 -1.2 7 32
84 A 241 GLU E H H > 3 TS+ 0 0 -64.5 -24.6 179.4 68.3 114.3 39.1 0 0.0 88 -3.1 0 0.0 0 0.0 6 26
85 A 242 ALA A H H > 3 TS+ 0 0 -59.4 -37.6 177.2 46.5 101.9 29.6 0 0.0 89 -1.2 0 0.0 0 0.0 6 37
86 A 243 MET M H H > < TS+ 0 0 -67.1 -45.6 179.4 47.4 113.9 21.9 83 -1.2 90 -2.9 0 0.0 0 0.0 11 45
87 A 244 LEU L H H X TS+ 0 0 -65.7 -33.0 176.7 59.4 105.3 31.4 83 -1.5 91 -2.4 0 0.0 0 0.0 11 36
88 A 245 GLN Q H H < TS+ 0 0 -63.4 -33.1 178.9 36.0 115.3 28.1 84 -3.1 0 0.0 0 0.0 0 0.0 8 23
89 A 246 VAL V H H < TS+ 0 0 -84.3 -47.4 -176.2 31.5 128.7 23.9 85 -1.2 0 0.0 0 0.0 0 0.0 6 32
90 A 247 LEU L H H < TS- 0 0 -88.5 -12.3 -177.8 -130.4 102.8 52.7 86 -2.9 0 0.0 0 0.0 0 0.0 10 35
91 A 248 GLY G h < T - 0 0 89.3 -173.8 179.7 -16.8 58.2 113.1 87 -2.4 0 0.0 0 0.0 0 0.0 8 23
92 A 249 PRO P S S S- 0 0 -66.1 140.5 -176.8 -110.5 77.6 109.4 0 0.0 0 0.0 0 0.0 0 0.0 6 23
93 A 250 LYS K - 0 0 -81.0 125.1 178.3 -150.8 29.8 133.3 0 0.0 0 0.0 0 0.0 0 0.0 7 32
94 A 251 PRO P - 0 0 -82.3 173.4 176.0 -75.2 40.6 104.6 0 0.0 0 0.0 0 0.0 0 0.0 5 24
95 A 252 ALA A - 0 0 -66.3 131.1 -177.7 -133.2 61.0 126.1 0 0.0 0 0.0 0 0.0 0 0.0 4 24
96 A 253 LEU L - 0 0 -95.1 146.5 176.5 -116.3 8.8 138.0 0 0.0 0 0.0 0 0.0 0 0.0 8 31
97 A 254 PRO P - 0 0 -68.0 161.2 -178.0 -109.2 31.4 107.6 0 0.0 28 -2.6 0 0.0 0 0.0 7 25
98 A 255 ALA A - 0 0 -65.7 -29.1 -178.4 -121.7 52.7 41.0 0 0.0 0 0.0 0 0.0 0 0.0 8 26
99 A 256 GLY G - 0 0 98.3 153.9 -179.6 -77.3 29.3 95.2 0 0.0 0 0.0 0 0.0 0 0.0 8 31
100 A 257 THR T - 0 0 -90.3 140.3 179.3 -98.0 52.1 133.9 0 0.0 0 0.0 0 0.0 0 0.0 5 28
101 A 258 GLU E - 0 0 -55.8 138.6 -179.4 -118.3 43.7 109.8 0 0.0 0 0.0 0 0.0 0 0.0 5 29
102 A 259 ASP D - 0 0 -78.3 158.2 179.6 -96.9 29.6 113.1 0 0.0 104 -0.6 0 0.0 0 0.0 7 29
103 A 260 THR T 0 0 -79.1 117.5 -177.2 999.9 999.9 131.9 0 0.0 12 -2.3 0 0.0 11 -0.6 7 19
104 A 261 ALA A 0 0 -77.7 999.9 999.9 999.9 999.9 116.6 102 -0.6 0 0.0 0 0.0 0 0.0 5 18
1kcqA.pdb
1KCQ STRUCTURAL PROTEIN MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEEESSSEEEEEE SSGGG TTSEEEEE SSEEEEEE TT HHHHHHHHHHHHHHHHHTSTT SEEEEEETT HHHHHHH S Kabs/Sand
chirality +----++-++---+-+--+-++++-++-----+-++---+---++--++++++++++++++++++--++----+--+++--++++++----------- chirality
bends SSS SSSSS SSS SS SS SSSSSSSSSSSSSSSSSSSSS S SS SSSSSSS S bends
turns TTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTT TTTT TTTTTTTTT turns
5-turns >>555<< 5-turns
3-turns >>3<<>33< >33< >33< >33< >33< 3-turns
bridge-2 BBBBBB CCCCC dddddd bridge-2
bridge-1 AAAAA BBBBBB AAAAA CCCCC dddddd bridge-1
sheets AAAAAAA AAAAAA AAAAA AAAAAA AAAAAA sheets
4-turns >>>>XXXXXXXXXXX<<<< >>>>X<<<< 4-turns
summary EEEEEEEeSeEEEEEE SgGGGgtTTeEEEEEeSeEEEEEEeTTthHHHHHHHHHHHHHHHHHhtTTtSEEEEEEeTt hHHHHHHHhS summary
sequence VVQRLFQVKGRRVVRATEVPVSWESFNNGDCFILDLGNNIHQWCGSNSNRYERLKATQVSKGIRDNERSGRARVHVSEEGTEPEAMLQVLGPKPALPAGT sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand Kabs/Sand
chirality -- chirality
bends bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns 4-turns
summary summary
sequence EDTA sequence