Secondary structure calculation program - copyright by David Keith Smith, 1989
2nlrA.pdb
2NLR HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 222
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 1 ASP D 0 0 999.9 154.4 178.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 29
2 A 2 THR T E E AA - 34 0 -134.3 123.5 178.4 -146.0 999.9 170.1 34 -2.0 34 -3.0 0 0.0 0 0.0 7 32
3 A 3 THR T E E AA - 33 0 -90.9 131.7 178.0 -170.4 13.3 138.6 0 0.0 0 0.0 0 0.0 0 0.0 8 39
4 A 4 A ILE I E E AA + 32 0 -121.9 119.2 177.5 155.7 21.4 165.1 32 -3.2 32 -2.2 0 0.0 0 0.0 12 38
5 A 5 CYS C + 0 0 -118.1 -16.2 175.7 107.7 41.1 55.4 0 0.0 0 0.0 0 0.0 0 0.0 10 37
6 A 6 GLU E S t > TS- 0 0 -59.7 141.6 -176.2 -119.1 80.3 113.6 0 0.0 9 -1.7 0 0.0 0 0.0 8 33
7 A 7 PRO P T T 3 TS+ 0 0 -56.0 -39.4 179.1 25.1 110.8 30.8 0 0.0 23 -3.0 0 0.0 0 0.0 10 35
8 A 8 PHE F T T 3 TS+ 0 0 -115.1 27.2 171.8 138.1 92.4 89.8 0 0.0 0 0.0 0 0.0 0 0.0 9 37
9 A 9 GLY G e < T + 0 0 -67.5 151.7 178.5 179.7 27.1 111.6 6 -1.7 21 -2.4 0 0.0 22 -0.5 10 39
10 A 10 THR T E E BB - 20 0 -144.5 163.3 169.0 -172.6 13.5 163.2 0 0.0 0 0.0 0 0.0 0 0.0 9 52
11 A 11 THR T E E BB - 19 0 -150.6 162.9 179.6 -116.6 25.4 165.8 19 -2.1 19 -3.0 0 0.0 0 0.0 10 44
12 A 12 A THR T E E BB - 18 0 -103.0 143.5 174.5 -155.9 24.4 145.2 0 0.0 0 0.0 0 0.0 0 0.0 11 44
13 A 13 ILE I E E >BB > TS- 17 0 -124.9 148.2 -173.9 -5.2 70.6 160.0 17 -2.7 16 -2.8 0 0.0 17 -2.4 13 44
14 A 14 A GLN Q T T 4 3 TS- 0 0 45.4 28.2 -173.4 -81.3 113.0 49.9 0 0.0 0 0.0 0 0.0 0 0.0 7 30
15 A 15 GLY G T T 4 3 TS+ 0 0 53.3 30.2 -177.0 73.1 126.9 44.1 0 0.0 0 0.0 0 0.0 0 0.0 6 31
16 A 16 ARG R T T 4 < TS+ 0 0 -142.9 -28.9 -176.0 39.9 85.8 49.4 13 -2.8 0 0.0 0 0.0 0 0.0 11 40
17 A 17 TYR Y E E T + 0 0 -88.6 62.1 -163.8 147.7 20.0 113.1 7 -3.0 26 -0.8 0 0.0 0 0.0 12 47
24 A 24 TRP W T T 3 T + 0 0 -81.7 -13.1 -172.7 41.3 64.1 52.9 22 -1.9 0 0.0 0 0.0 0 0.0 9 40
25 A 25 GLY G T T 3 TS+ 0 0 -124.4 24.4 -174.8 71.2 101.1 89.9 55 -2.2 0 0.0 0 0.0 0 0.0 9 38
26 A 26 SER S t < T - 0 0 -152.5 139.6 173.6 -161.5 48.4 171.6 23 -0.8 0 0.0 0 0.0 0 0.0 11 35
27 A 27 THR T S S S+ 0 0 -92.7 3.4 -177.2 87.9 75.0 70.7 0 0.0 0 0.0 0 0.0 0 0.0 4 30
28 A 28 ALA A S S S- 0 0 -104.8 154.6 -176.7 -82.2 89.5 133.9 0 0.0 0 0.0 0 0.0 0 0.0 7 35
29 A 29 PRO P e + 0 0 -59.3 147.9 171.4 175.1 44.7 98.2 0 0.0 45 -2.6 0 0.0 0 0.0 11 38
30 A 30 GLN Q E E A D - 0 44 -148.8 136.1 176.8 -174.8 4.7 162.5 0 0.0 0 0.0 0 0.0 0 0.0 14 51
31 A 31 CYS C E E A D - 0 43 -131.9 143.4 171.5 -167.7 5.5 171.4 43 -2.1 42 -2.0 0 0.0 43 -1.8 13 53
32 A 32 VAL V E E AAD - 4 41 -125.2 145.0 175.3 -147.7 12.5 159.7 4 -2.2 4 -3.2 0 0.0 34 -0.6 14 57
33 A 33 THR T E E AAD - 3 40 -112.6 113.2 175.8 -145.2 18.0 164.8 40 -2.7 40 -2.3 0 0.0 0 0.0 12 48
34 A 34 ALA A E E AAD - 2 39 -75.7 138.2 169.1 -169.6 15.2 128.8 2 -3.0 2 -2.0 32 -0.6 0 0.0 15 50
35 A 35 THR T e - 0 0 -110.4 179.7 178.7 -90.9 44.0 121.8 38 -2.3 0 0.0 0 0.0 0 0.0 10 43
36 A 36 ASP D S S S+ 0 0 -67.6 -17.5 -175.7 26.3 125.9 41.4 0 0.0 0 0.0 0 0.0 0 0.0 7 33
37 A 37 THR T S S S- 0 0 -125.3 -2.3 -179.1 -33.1 132.9 67.0 0 0.0 216 -0.7 0 0.0 0 0.0 11 42
38 A 38 GLY G e - 0 0 -176.8 -138.8 179.5 -96.4 65.8 141.3 0 0.0 35 -2.3 0 0.0 0 0.0 14 56
39 A 39 PHE F E E ADE - 34 213 -162.6 162.4 170.2 -137.1 12.5 170.2 213 -1.8 213 -2.7 0 0.0 0 0.0 14 57
40 A 40 A ARG R E E ADE - 33 212 -127.0 143.9 176.2 -122.2 25.4 165.8 33 -2.3 33 -2.7 0 0.0 42 -0.7 14 54
41 A 41 VAL V E E AD + 32 0 -82.3 112.5 -173.2 175.3 33.4 140.9 211 -3.2 210 -3.2 0 0.0 0 0.0 15 62
42 A 42 THR T E E A* + 0 0 -100.8 -17.9 173.5 15.7 66.5 46.8 31 -2.0 0 0.0 40 -0.7 0 0.0 10 48
43 A 43 A GLN Q E E AD + 31 0 -150.0 137.6 180.0 165.5 56.7 166.6 31 -1.8 31 -2.1 0 0.0 0 0.0 11 44
44 A 44 ALA A E E AD - 30 0 -156.0 79.7 -175.3 -175.1 20.4 124.5 0 0.0 0 0.0 0 0.0 0 0.0 12 53
45 A 45 ASP D e + 0 0 -80.9 160.1 178.0 20.0 38.1 109.8 29 -2.6 0 0.0 0 0.0 0 0.0 10 40
46 A 46 GLY G - 0 0 77.9 172.2 177.9 -99.1 69.4 84.8 0 0.0 207 -1.1 0 0.0 0 0.0 9 33
47 A 47 A SER S B B A - 206 0 -129.8 158.2 172.1 -153.8 15.9 155.9 0 0.0 0 0.0 0 0.0 0 0.0 8 37
48 A 48 A ALA A - 0 0 -126.8 138.9 175.7 -93.5 41.7 175.8 205 -2.2 0 0.0 0 0.0 0 0.0 12 36
49 A 49 PRO P t > T - 0 0 -53.6 136.0 -168.6 -129.8 35.4 103.7 0 0.0 52 -2.0 0 0.0 0 0.0 8 28
50 A 50 THR T T T 3 TS+ 0 0 -75.4 -8.7 173.2 56.0 103.0 54.1 0 0.0 0 0.0 0 0.0 0 0.0 9 30
51 A 51 A ASN N T T 3 TS+ 0 0 -96.8 4.2 -177.9 55.1 108.9 67.7 0 0.0 0 0.0 0 0.0 0 0.0 5 27
52 A 52 GLY G S t < TS- 0 0 -117.6 -162.8 178.8 -43.7 104.6 111.6 49 -2.0 0 0.0 0 0.0 0 0.0 6 30
53 A 53 ALA A - 0 0 -63.6 148.2 174.3 -113.6 61.7 108.7 0 0.0 0 0.0 0 0.0 0 0.0 9 37
54 A 54 PRO P - 0 0 -71.2 177.0 178.1 -105.6 27.6 98.0 0 0.0 0 0.0 0 0.0 0 0.0 13 51
55 A 55 LYS K S S S- 0 0 -69.6 -27.7 -159.8 -34.8 85.4 39.7 204 -2.7 25 -2.2 0 0.0 0 0.0 13 47
56 A 56 SER S - 0 0 -177.9 170.7 168.0 -119.1 43.7 165.5 0 0.0 0 0.0 0 0.0 0 0.0 14 59
57 A 57 TYR Y - 0 0 -140.3 70.8 173.5 -173.7 28.8 121.6 22 -2.1 0 0.0 0 0.0 0 0.0 13 69
58 A 58 PRO P e + 0 0 -62.7 132.4 -165.2 142.7 31.5 119.6 0 0.0 202 -2.1 0 0.0 0 0.0 14 73
59 A 59 SER S E E BCF - 20 201 -166.5 167.3 174.4 -119.7 50.6 165.3 20 -1.9 20 -2.9 0 0.0 0 0.0 13 84
60 A 60 VAL V E E BCF - 19 200 -123.4 142.5 -176.9 -177.0 38.4 162.3 200 -2.5 200 -2.5 0 0.0 0 0.0 14 73
61 A 61 PHE F E E BCF - 18 199 -147.9 158.1 164.1 -146.3 33.4 168.9 18 -2.1 18 -2.2 0 0.0 0 0.0 13 70
62 A 62 ASN N E E B F S+ 0 198 -109.1 127.8 176.3 23.4 75.0 172.0 198 -2.3 198 -2.6 0 0.0 0 0.0 16 60
63 A 63 GLY G E E B F S- 0 197 122.0 -154.4 -174.6 -36.3 98.1 152.9 0 0.0 70 -2.8 0 0.0 0 0.0 13 60
64 A 64 CYS C E E BG + 69 0 -119.9 130.7 -178.3 172.0 44.3 165.1 196 -2.6 0 0.0 0 0.0 0 0.0 15 52
65 A 65 HIS H E E BG > TS- 68 0 -139.4 110.6 176.6 -24.1 76.7 164.4 68 -2.4 68 -2.2 0 0.0 0 0.0 11 56
66 A 66 TYR Y T T 3 TS- 0 0 49.8 52.1 179.9 -47.0 128.3 28.4 0 0.0 0 0.0 0 0.0 0 0.0 8 41
67 A 67 THR T T T 3 TS+ 0 0 75.7 -10.8 -178.4 118.3 113.9 82.2 113 -2.9 69 -0.8 0 0.0 0 0.0 8 32
68 A 68 ASN N E E BG < T - 65 0 -87.7 104.9 -178.0 -177.1 43.5 141.3 65 -2.2 65 -2.4 0 0.0 0 0.0 7 43
69 A 69 CYS C E E BG - 64 0 -109.3 130.8 -179.1 -117.8 27.3 158.4 67 -0.8 0 0.0 0 0.0 0 0.0 11 42
70 A 70 SER S e > T - 0 0 -63.9 150.1 -171.9 -78.1 50.7 103.0 63 -2.8 73 -2.1 0 0.0 0 0.0 13 45
71 A 71 PRO P T T 3 TS- 0 0 -59.0 127.8 174.8 -8.1 109.1 101.9 0 0.0 0 0.0 0 0.0 0 0.0 8 34
72 A 72 GLY G T T 3 TS+ 0 0 69.4 12.6 -174.9 167.1 87.9 49.4 0 0.0 0 0.0 0 0.0 0 0.0 5 29
73 A 73 THR T t < T - 0 0 -62.9 145.4 171.9 -151.3 34.6 108.5 70 -2.1 0 0.0 0 0.0 0 0.0 9 41
74 A 74 A ASP D + 0 0 -89.3 -2.4 178.8 141.1 53.3 61.4 0 0.0 0 0.0 0 0.0 0 0.0 7 38
75 A 75 LEU L + 0 0 -81.1 154.4 -6.6 60.4 35.9 124.8 0 0.0 0 0.0 0 0.0 0 0.0 11 53
76 A 76 A PRO P S S S+ 0 0 -66.3 144.6 -180.0 161.3 77.0 61.8 0 0.0 0 0.0 0 0.0 0 0.0 13 51
77 A 77 VAL V E E BH - 195 0 -136.0 143.2 179.2 -108.3 43.7 171.6 195 -1.8 195 -2.6 0 0.0 0 0.0 11 47
78 A 78 ARG R E E BH > T - 194 0 -74.7 134.8 -173.3 -131.9 27.0 120.1 0 0.0 81 -2.3 0 0.0 0 0.0 12 42
79 A 79 LEU L G e > TS+ 0 0 -59.1 -34.1 -177.1 62.6 102.0 36.3 193 -3.3 82 -1.7 0 0.0 0 0.0 10 48
80 A 80 ASP D G G 3 TS+ 0 0 -74.5 -1.5 174.2 53.4 102.4 59.9 191 -0.9 0 0.0 0 0.0 0 0.0 7 34
81 A 81 THR T G G < TS+ 0 0 -103.2 -4.8 -172.9 101.4 87.6 62.9 78 -2.3 83 -0.6 0 0.0 0 0.0 7 27
82 A 82 VAL V g < T + 0 0 -92.5 119.1 173.2 178.9 41.9 137.6 79 -1.7 0 0.0 0 0.0 0 0.0 11 37
83 A 83 SER S S S S- 0 0 -79.8 -33.1 -178.6 -14.9 73.1 38.4 221 -2.3 0 0.0 81 -0.6 0 0.0 7 29
84 A 84 ALA A B B B - 221 0 -167.5 150.9 178.1 -158.8 46.1 160.7 221 -1.2 221 -2.9 0 0.0 0 0.0 10 33
85 A 85 ALA A e - 0 0 -135.3 65.7 -177.7 -172.5 24.4 121.7 0 0.0 176 -2.6 0 0.0 0 0.0 12 48
86 A 86 PRO P E E AI + 175 0 -64.6 142.0 173.0 172.9 7.5 108.0 0 0.0 219 -2.1 0 0.0 0 0.0 13 41
87 A 87 SER S E E AIJ - 174 218 -142.9 151.4 173.5 -169.6 9.5 170.5 174 -2.7 174 -2.5 0 0.0 0 0.0 12 50
88 A 88 A SER S E E AIJ - 173 217 -142.5 155.9 -176.1 -176.7 3.8 167.6 217 -1.9 217 -2.3 0 0.0 0 0.0 12 47
89 A 89 ILE I E E AIJ - 172 216 -149.8 149.1 166.3 -161.1 17.6 174.8 172 -2.1 172 -1.8 0 0.0 0 0.0 14 50
90 A 90 SER S E E AIJ - 171 215 -128.4 122.5 -178.5 -162.6 24.4 169.7 215 -2.0 214 -2.5 0 0.0 215 -1.3 11 41
91 A 91 TYR Y E E A J - 0 213 -109.5 146.2 166.9 -150.6 16.6 145.4 170 -3.2 93 -0.5 0 0.0 0 0.0 11 51
92 A 92 GLY G E E A J - 0 212 -109.3 116.0 -177.3 -162.7 24.2 167.3 212 -3.0 212 -2.2 0 0.0 0 0.0 10 48
93 A 93 PHE F - 0 0 -97.7 160.7 176.0 -140.0 9.2 124.9 91 -0.5 0 0.0 0 0.0 0 0.0 8 45
94 A 94 A VAL V - 0 0 -114.4 143.9 171.7 -116.5 23.0 158.7 0 0.0 0 0.0 0 0.0 0 0.0 8 38
95 A 95 A ASP D S S S- 0 0 -79.1 151.2 -176.2 -1.7 85.1 128.6 0 0.0 0 0.0 0 0.0 0 0.0 4 25
96 A 96 A GLY G S S S+ 0 0 66.5 -152.0 -170.5 106.9 82.4 109.5 0 0.0 0 0.0 0 0.0 0 0.0 6 28
97 A 97 A ALA A S S S- 0 0 67.7 -177.4 173.9 -94.5 75.6 91.0 0 0.0 0 0.0 0 0.0 0 0.0 12 38
98 A 98 A VAL V E E BK S+ 206 0 -133.4 115.7 -171.4 110.2 70.4 161.3 206 -2.1 205 -3.0 0 0.0 206 -1.9 14 45
99 A 99 TYR Y E E BKL - 204 128 -166.9 163.0 157.7 -127.1 50.8 171.1 128 -1.8 128 -2.7 0 0.0 0 0.0 14 61
100 A 100 ASN N E E BKL - 203 127 -115.9 159.9 164.3 -140.9 15.1 152.1 203 -2.1 203 -1.7 0 0.0 0 0.0 12 64
101 A 101 ALA A E E BKL + 202 126 -109.2 119.3 -172.9 161.7 44.1 175.1 126 -2.1 125 -2.5 0 0.0 126 -1.4 12 71
102 A 102 SER S E E BKL - 201 124 -148.4 149.4 162.1 -131.7 43.3 174.4 201 -2.1 201 -2.3 0 0.0 0 0.0 13 72
103 A 103 TYR Y E E BKL - 200 123 -86.8 145.2 175.1 -157.0 18.8 141.0 123 -2.3 123 -2.1 0 0.0 0 0.0 13 73
104 A 104 A ASP D E E BKL - 199 122 -123.8 106.8 -177.3 -176.7 12.5 169.5 199 -2.1 199 -1.8 0 0.0 0 0.0 11 67
105 A 105 ILE I E E BKL - 198 121 -111.9 122.8 -172.2 -153.0 12.4 164.0 121 -2.9 121 -3.2 0 0.0 0 0.0 12 72
106 A 106 TRP W E E BKL - 197 120 -110.3 134.0 179.4 -178.4 14.0 150.1 197 -2.0 196 -2.6 0 0.0 197 -1.0 13 71
107 A 107 LEU L E E BKL + 195 119 -125.8 149.3 -179.4 171.1 4.7 157.7 119 -2.7 119 -2.4 0 0.0 0 0.0 15 64
108 A 108 ASP D E E BK - 194 0 -152.5 152.5 172.2 -122.4 42.4 174.1 194 -2.1 194 -3.3 0 0.0 0 0.0 14 47
109 A 109 PRO P S S S+ 0 0 -69.7 -15.6 177.9 54.5 100.3 46.6 0 0.0 0 0.0 0 0.0 0 0.0 11 37
110 A 110 THR T S S S- 0 0 -112.9 166.7 178.3 -99.2 102.2 136.4 0 0.0 112 -2.4 0 0.0 0 0.0 6 31
111 A 111 ALA A - 0 0 -80.5 66.2 -167.5 -170.9 60.6 116.4 0 0.0 0 0.0 0 0.0 0 0.0 11 38
112 A 112 ARG R + 0 0 -77.7 128.1 178.7 163.1 31.8 117.2 110 -2.4 0 0.0 0 0.0 0 0.0 12 40
113 A 113 THR T + 0 0 -116.6 -6.7 -179.5 34.5 67.9 63.4 0 0.0 67 -2.9 0 0.0 0 0.0 12 38
114 A 114 ASP D S S S+ 0 0 -144.3 162.4 177.0 18.6 95.6 161.8 0 0.0 0 0.0 0 0.0 0 0.0 8 29
115 A 115 GLY G S S S- 0 0 74.9 -170.8 -176.3 -22.6 99.2 101.1 0 0.0 0 0.0 0 0.0 0 0.0 8 28
116 A 116 VAL V - 0 0 -82.7 123.5 173.6 -140.1 58.7 132.1 0 0.0 0 0.0 0 0.0 0 0.0 7 36
117 A 117 ASN N - 0 0 -79.3 148.7 -170.3 -123.4 18.9 124.5 0 0.0 0 0.0 0 0.0 0 0.0 10 46
118 A 118 A GLN Q S e S+ 0 0 -69.2 -34.0 -179.6 37.4 89.4 35.7 0 0.0 159 -2.5 0 0.0 0 0.0 11 44
119 A 119 THR T E E BLm - 107 159 -127.3 138.4 178.7 -166.3 61.8 172.1 107 -2.4 107 -2.7 0 0.0 0 0.0 13 59
120 A 120 A GLU E E E BLm - 106 160 -120.4 125.2 169.5 -161.4 4.4 161.2 159 -2.6 161 -2.9 0 0.0 122 -0.6 13 60
121 A 121 ILE I E E BLm - 105 161 -100.5 126.2 172.3 -168.0 11.6 160.5 105 -3.2 105 -2.9 0 0.0 0 0.0 16 64
122 A 122 A MET M E E BLm - 104 162 -109.8 137.8 174.2 -167.8 7.6 157.3 161 -2.6 163 -2.4 120 -0.6 0 0.0 12 64
123 A 123 ILE I E E BLm - 103 163 -124.5 113.2 -179.3 -153.7 11.1 164.1 103 -2.1 103 -2.3 0 0.0 125 -0.8 11 70
124 A 124 TRP W E E BLm + 102 164 -91.5 109.7 175.3 175.5 17.9 140.1 163 -2.7 165 -2.4 0 0.0 0 0.0 13 66
125 A 125 PHE F E E B* S+ 0 0 -81.2 -24.3 177.0 6.9 73.4 48.2 101 -2.5 169 -2.7 123 -0.8 0 0.0 14 60
126 A 126 ASN N E E BL - 101 0 -159.3 152.5 -178.0 -166.4 57.9 164.9 101 -1.4 101 -2.1 0 0.0 0 0.0 12 52
127 A 127 A ARG R E E BL + 100 0 -137.5 122.4 169.7 179.3 8.6 167.4 0 0.0 0 0.0 0 0.0 0 0.0 12 48
128 A 128 VAL V E E BL + 99 0 -129.4 129.0 -179.5 8.0 53.8 176.9 99 -2.7 99 -1.8 0 0.0 0 0.0 10 41
129 A 129 GLY G S S S- 0 0 95.0 177.9 -169.8 -39.4 107.7 108.2 0 0.0 131 -2.2 0 0.0 0 0.0 8 34
130 A 130 PRO P S S S+ 0 0 -87.4 68.4 179.3 117.7 91.4 111.5 0 0.0 0 0.0 0 0.0 0 0.0 6 28
131 A 131 ILE I + 0 0 -126.4 158.3 178.2 178.8 34.4 152.0 129 -2.2 0 0.0 0 0.0 0 0.0 10 39
132 A 132 GLN Q - 0 0 -151.6 165.3 175.9 -83.7 33.2 166.4 0 0.0 0 0.0 0 0.0 0 0.0 4 48
133 A 133 PRO P - 0 0 -65.4 166.9 167.7 -81.4 53.6 100.0 0 0.0 0 0.0 0 0.0 0 0.0 7 53
134 A 134 A ILE I S S S- 0 0 -57.4 133.5 170.7 -3.1 94.4 108.3 0 0.0 0 0.0 0 0.0 0 0.0 11 40
135 A 135 GLY G S S S- 0 0 92.0 -141.7 -172.9 -34.3 101.3 125.5 0 0.0 0 0.0 0 0.0 0 0.0 9 31
136 A 136 SER S E E BN - 152 0 -126.4 147.0 166.7 -106.0 53.2 161.2 152 -2.3 152 -2.4 0 0.0 0 0.0 8 25
137 A 137 PRO P E E BN - 151 0 -64.5 153.2 177.8 -178.5 30.0 111.5 0 0.0 0 0.0 0 0.0 0 0.0 8 29
138 A 138 VAL V E E B* - 0 0 -119.0 -40.2 -172.1 -80.4 47.5 49.0 150 -3.0 0 0.0 0 0.0 0 0.0 8 28
139 A 139 GLY G E E BN - 150 0 157.8 -165.8 177.6 -53.3 58.6 166.8 150 -1.1 150 -3.0 0 0.0 0 0.0 7 26
140 A 140 A THR T E E BN - 149 0 -101.9 162.7 170.3 -167.5 39.8 134.1 0 0.0 0 0.0 0 0.0 0 0.0 8 28
141 A 141 ALA A E E BN - 148 0 -141.7 148.4 172.2 -136.5 18.3 171.3 148 -2.2 148 -2.4 0 0.0 143 -0.6 8 34
142 A 142 SER S E E BN + 147 0 -105.2 116.2 -177.5 165.9 33.9 161.8 0 0.0 0 0.0 0 0.0 0 0.0 8 31
143 A 143 VAL V E E BN > T - 146 0 -137.4 126.5 178.6 -6.3 65.0 174.9 146 -2.5 146 -1.5 141 -0.6 0 0.0 10 38
144 A 144 GLY G T T 3 TS- 0 0 65.5 22.3 179.7 -57.5 127.7 43.3 0 0.0 0 0.0 0 0.0 0 0.0 7 34
145 A 145 GLY G T T 3 TS+ 0 0 85.7 5.7 -178.0 101.9 118.6 60.8 0 0.0 0 0.0 0 0.0 0 0.0 5 23
146 A 146 ARG R E E BN < TS- 143 0 -122.0 153.5 176.3 -121.7 70.2 152.5 143 -1.5 143 -2.5 0 0.0 0 0.0 6 32
147 A 147 THR T E E BN - 142 0 -95.3 141.6 179.2 -175.7 30.2 135.8 0 0.0 0 0.0 0 0.0 0 0.0 10 31
148 A 148 TRP W E E BN - 141 0 -134.0 143.3 166.1 -128.6 28.6 172.8 141 -2.4 141 -2.2 0 0.0 150 -0.6 12 41
149 A 149 GLU E E E BNO - 140 164 -86.7 122.4 -179.4 -142.6 35.1 146.8 164 -2.3 164 -2.6 0 0.0 0 0.0 14 41
150 A 150 VAL V E E BNO - 139 163 -90.5 131.3 171.1 -176.4 20.0 141.7 139 -3.0 138 -3.0 148 -0.6 139 -1.1 13 45
151 A 151 TRP W E E BNO - 137 162 -120.0 149.5 178.4 -168.4 3.4 159.5 162 -2.2 162 -2.7 0 0.0 0 0.0 15 41
152 A 152 SER S E E BNO + 136 161 -138.2 138.5 168.0 106.4 26.1 176.1 136 -2.4 136 -2.3 0 0.0 0 0.0 13 42
153 A 153 GLY G E E B O - 0 160 -174.8 -156.7 -177.7 -94.8 50.8 161.6 160 -2.0 160 -2.7 0 0.0 0 0.0 10 33
154 A 154 GLY G E E B O - 0 159 -142.5 150.1 179.8 -154.7 4.8 170.1 0 0.0 0 0.0 0 0.0 0 0.0 10 32
155 A 155 ASN N e - 0 0 -106.1 6.5 -175.5 -96.0 59.5 73.2 158 -1.8 0 0.0 0 0.0 0 0.0 8 30
156 A 156 GLY G S S S+ 0 0 95.9 -18.3 179.0 52.8 121.0 78.9 0 0.0 0 0.0 0 0.0 0 0.0 4 19
157 A 157 A SER S S S S- 0 0 -113.6 -41.3 -170.0 -4.4 117.1 50.1 0 0.0 0 0.0 0 0.0 0 0.0 7 24
158 A 158 ASN N S e S- 0 0 -150.4 167.2 171.2 -86.3 75.1 155.9 0 0.0 155 -1.8 0 0.0 0 0.0 11 34
159 A 159 A ASP D E E BmO - 119 154 -77.0 147.7 177.9 -155.9 38.7 128.0 118 -2.5 120 -2.6 0 0.0 0 0.0 12 38
160 A 160 VAL V E E BmO - 120 153 -132.6 118.8 174.4 -177.7 13.5 168.7 153 -2.7 153 -2.0 0 0.0 162 -0.5 14 48
161 A 161 LEU L E E BmO - 121 152 -113.9 118.6 -175.6 -165.6 15.9 167.7 120 -2.9 122 -2.6 0 0.0 0 0.0 13 56
162 A 162 SER S E E BmO - 122 151 -113.3 141.7 176.2 -162.8 16.0 149.7 151 -2.7 151 -2.2 160 -0.5 0 0.0 14 61
163 A 163 PHE F E E BmO - 123 150 -119.3 113.2 -171.4 -161.9 17.6 170.7 122 -2.4 124 -2.7 0 0.0 165 -0.5 12 61
164 A 164 VAL V E E BmO - 124 149 -109.7 125.6 179.0 -130.1 13.1 151.6 149 -2.6 149 -2.3 0 0.0 0 0.0 12 54
165 A 165 ALA A e - 0 0 -67.4 148.9 177.2 -130.0 14.2 109.4 124 -2.4 0 0.0 163 -0.5 0 0.0 13 43
166 A 166 PRO P S S S- 0 0 -71.5 -23.3 176.3 -4.6 88.3 42.7 0 0.0 0 0.0 0 0.0 0 0.0 7 32
167 A 167 SER S S S S- 0 0 -159.7 171.9 -171.2 -49.4 104.8 160.3 0 0.0 0 0.0 0 0.0 0 0.0 7 28
168 A 168 ALA A - 0 0 -57.4 133.3 170.4 -163.3 40.6 99.4 0 0.0 170 -0.6 0 0.0 0 0.0 8 36
169 A 169 ILE I + 0 0 -110.9 106.0 -179.6 178.3 9.5 161.5 125 -2.7 0 0.0 0 0.0 0 0.0 8 43
170 A 170 A SER S e + 0 0 -84.8 -16.0 177.6 10.1 69.1 46.5 168 -0.6 91 -3.2 0 0.0 0 0.0 10 39
171 A 171 GLY G E E AI + 90 0 -159.1 143.4 174.8 154.5 66.8 163.1 0 0.0 0 0.0 0 0.0 0 0.0 8 37
172 A 172 TRP W E E AI - 89 0 -162.2 154.0 163.6 -149.0 27.4 167.1 89 -1.8 89 -2.1 0 0.0 0 0.0 8 40
173 A 173 A SER S E E AI + 88 0 -119.9 136.8 -172.2 149.2 38.1 170.0 0 0.0 0 0.0 0 0.0 0 0.0 8 37
174 A 174 PHE F E E AI - 87 0 -158.4 168.5 176.2 -96.7 48.9 161.7 87 -2.5 87 -2.7 0 0.0 176 -0.7 8 45
175 A 175 ASP D E E >AI > T - 86 0 -100.5 114.3 175.4 -155.3 19.6 154.2 0 0.0 178 -1.8 0 0.0 179 -0.8 11 44
176 A 176 VAL V H H > > TS+ 0 0 -53.6 -33.0 179.7 67.6 93.5 31.1 85 -2.6 180 -2.2 174 -0.7 179 -0.8 10 63
177 A 177 A MET M H H > 3 TS+ 0 0 -62.4 -24.6 177.1 63.9 88.7 38.7 0 0.0 181 -2.9 0 0.0 0 0.0 9 56
178 A 178 ASP D H H > < TS+ 0 0 -63.7 -39.1 178.6 41.1 108.3 26.2 175 -1.8 182 -1.5 0 0.0 0 0.0 9 50
179 A 179 PHE F H H X < TS+ 0 0 -74.8 -36.8 175.3 53.8 113.2 28.5 176 -0.8 183 -1.7 175 -0.8 0 0.0 10 65
180 A 180 VAL V H H X TS+ 0 0 -61.0 -45.6 178.7 51.4 107.5 19.1 176 -2.2 184 -2.9 0 0.0 0 0.0 9 60
181 A 181 A ARG R H H X TS+ 0 0 -58.3 -41.9 -179.2 50.0 109.1 23.9 177 -2.9 185 -2.5 0 0.0 0 0.0 8 46
182 A 182 ALA A H H X TS+ 0 0 -65.5 -32.8 -178.7 50.0 111.5 31.3 178 -1.5 186 -0.9 0 0.0 0 0.0 9 47
183 A 183 THR T H H < >TS+ 0 0 -72.4 -45.4 171.5 47.9 110.6 23.0 179 -1.7 188 -2.0 0 0.0 0 0.0 12 54
184 A 184 VAL V H H < >5TS+ 0 0 -56.7 -44.0 -176.2 57.8 106.7 24.3 180 -2.9 187 -2.0 0 0.0 0 0.0 11 41
185 A 185 ALA A H H < 35TS+ 0 0 -63.9 -25.8 176.9 51.1 104.8 37.1 181 -2.5 0 0.0 0 0.0 0 0.0 7 28
186 A 186 A ARG R T h < 35TS- 0 0 -90.1 3.0 174.3 -109.7 120.2 67.4 182 -0.9 0 0.0 0 0.0 0 0.0 7 33
187 A 187 GLY G T T <5TS+ 0 0 85.5 13.7 -177.3 118.5 86.3 51.1 184 -2.0 0 0.0 0 0.0 0 0.0 7 32
188 A 188 A LEU L S t T - 0 0 -127.2 162.3 -175.5 -107.4 30.6 148.7 0 0.0 193 -2.0 0 0.0 0 0.0 8 37
191 A 191 ASN N T T 3 TS+ 0 0 -66.0 -16.0 177.0 55.1 118.8 49.0 0 0.0 80 -0.9 0 0.0 0 0.0 8 36
192 A 192 ASP D T T 3 TS+ 0 0 -103.0 14.0 165.9 103.9 87.3 78.5 0 0.0 0 0.0 0 0.0 0 0.0 8 33
193 A 193 TRP W S e < TS- 0 0 -76.8 178.5 179.7 -109.4 72.0 106.0 190 -2.0 79 -3.3 0 0.0 0 0.0 13 39
194 A 194 TYR Y E E BHK - 78 108 -113.3 141.7 164.9 -137.3 6.5 152.7 108 -3.3 108 -2.1 0 0.0 196 -0.5 14 53
195 A 195 LEU L E E BHK + 77 107 -87.1 123.3 -175.6 174.7 27.8 149.9 77 -2.6 77 -1.8 0 0.0 0 0.0 14 66
196 A 196 THR T E E B * - 0 0 -111.2 -26.6 170.1 -2.9 55.4 43.1 106 -2.6 64 -2.6 194 -0.5 0 0.0 17 64
197 A 197 SER S E E BFK - 63 106 -161.3 157.8 173.4 -151.5 43.6 166.1 106 -1.0 106 -2.0 0 0.0 0 0.0 14 71
198 A 198 VAL V E E BFK + 62 105 -125.9 114.3 -174.5 176.7 31.3 173.2 62 -2.6 62 -2.3 0 0.0 0 0.0 12 71
199 A 199 GLN Q E E BFK - 61 104 -123.9 150.8 174.4 -172.0 13.6 158.9 104 -1.8 104 -2.1 0 0.0 0 0.0 11 76
200 A 200 ALA A E E BFK + 60 103 -143.3 137.5 179.7 93.2 34.0 175.7 60 -2.5 60 -2.5 0 0.0 0 0.0 13 75
201 A 201 GLY G E E BFK - 59 102 -179.6 -142.2 -176.2 -61.0 62.1 141.9 102 -2.3 102 -2.1 0 0.0 0 0.0 12 75
202 A 202 PHE F E E B K - 0 101 -136.2 146.7 164.2 -148.5 15.6 171.4 58 -2.1 0 0.0 0 0.0 0 0.0 13 77
203 A 203 GLU E E E B K - 0 100 -107.9 103.2 177.0 -168.5 29.3 161.5 100 -1.7 100 -2.1 0 0.0 0 0.0 13 72
204 A 204 PRO P E E B K + 0 99 -94.9 137.3 168.9 170.7 23.5 143.5 0 0.0 55 -2.7 0 0.0 0 0.0 14 67
205 A 205 TRP W E E B * S+ 0 0 -103.1 -36.9 179.5 23.9 77.5 46.1 98 -3.0 48 -2.2 0 0.0 0 0.0 16 52
206 A 206 A GLN Q E E BAK S- 47 98 -134.3 131.2 -179.6 -34.6 124.1 176.6 98 -1.9 98 -2.1 0 0.0 0 0.0 11 48
207 A 207 ASN N + 0 0 57.0 -143.6 -176.9 175.5 54.3 107.3 46 -1.1 0 0.0 0 0.0 0 0.0 11 49
208 A 208 GLY G t > T + 0 0 126.7 -18.6 175.5 139.4 24.5 81.8 0 0.0 211 -2.0 0 0.0 0 0.0 15 56
209 A 209 ALA A T T 3 T + 0 0 -56.9 136.8 -178.0 34.3 69.7 110.8 0 0.0 0 0.0 0 0.0 0 0.0 9 50
210 A 210 GLY G T T 3 TS+ 0 0 102.2 -22.1 176.0 128.8 82.7 85.9 41 -3.2 0 0.0 0 0.0 0 0.0 11 42
211 A 211 LEU L e < T - 0 0 -62.0 142.2 -179.6 -175.9 38.7 114.7 208 -2.0 41 -3.2 0 0.0 0 0.0 12 58
212 A 212 ALA A E E AEJ - 40 92 -145.5 145.2 158.4 -147.3 38.8 175.2 92 -2.2 92 -3.0 0 0.0 214 -0.7 11 57
213 A 213 VAL V E E AEJ - 39 91 -96.3 106.3 -179.2 -174.2 23.9 162.0 39 -2.7 39 -1.8 0 0.0 0 0.0 14 61
214 A 214 ASN N E E A * - 0 0 -72.5 -38.7 177.9 -6.7 66.0 28.4 90 -2.5 0 0.0 212 -0.7 0 0.0 12 45
215 A 215 SER S E E A J - 0 90 -155.9 154.3 -179.5 -177.2 62.8 168.0 90 -1.3 90 -2.0 0 0.0 0 0.0 10 49
216 A 216 PHE F E E A J + 0 89 -151.6 142.0 167.7 179.7 1.5 169.3 37 -0.7 0 0.0 0 0.0 0 0.0 13 58
217 A 217 A SER S E E A J + 0 88 -138.7 152.5 171.6 173.1 2.7 170.3 88 -2.3 88 -1.9 0 0.0 0 0.0 8 51
218 A 218 SER S E E A J + 0 87 -156.4 129.8 173.5 169.4 2.2 153.0 0 0.0 0 0.0 0 0.0 0 0.0 11 60
219 A 219 THR T e - 0 0 -133.6 149.0 178.7 -154.3 18.9 164.3 86 -2.1 0 0.0 0 0.0 0 0.0 8 49
220 A 220 VAL V - 0 0 -128.8 109.7 -177.4 -160.1 17.7 163.2 0 0.0 0 0.0 0 0.0 0 0.0 11 48
221 A 221 A GLU E B B B 84 0 -98.8 136.4 -170.0 999.9 999.9 139.2 84 -2.9 83 -2.3 0 0.0 84 -1.2 7 33
222 A 222 THR T 0 0 -118.1 999.9 999.9 999.9 999.9 60.7 0 0.0 0 0.0 0 0.0 0 0.0 6 26
2nlrA.pdb
2NLR HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEE STT EEEETTTEEEE TT SS EEEEE SS EEEEEE B TTS S EEEEEEETTEE TT SEEGGG SB EEEEEEE SSSEEE Kabs/Sand
chirality --++-+++-----++-----++++-+-+------+----+++-+----++------+---+-+--+----+-+++--++++---+---------+-+-- chirality
bends SSS SSSS S SS SS SSS S SS SSS SS S SSS S SSSS bends
turns TTTT TTTTT TTTT TTTT TTTT TTTT TTTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33< >33< >33< >>3<< 3-turns
bridge-2 CCC DDDDD EE FFFFF JJJJJJ LL bridge-2
bridge-1 AAA BBBB BBBB AAA DDD*DD A CCC GG GG HH B IIIII KKK bridge-1
sheets AAA BBBB BBBB AAAAA AAAAAA BBBBBBB BB BB AAAAAAA BBB sheets
4-turns >444< 4-turns
summary EEE tTTeEEEETTTEEEEe tTTtSSeEEEEEeSSeEEEEEEe B tTTt S eEEEEEEETTEEeTTt SEEeGGgSBeEEEEEEE SSSEEE summary
sequence DTTICEPFGTTTIQGRYVVQNNRWGSTAPQCVTATDTGFRVTQADGSAPTNGAPKSYPSVFNGCHYTNCSPGTDLPVRLDTVSAAPSSISYGFVDGAVYN sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEEEEEESS SS SEEEEEEEEEESS SSEEEEEEEETTEEEEEEEEE SSSEEEEEE SS EEEEEHHHHHHHHHHTTSS TTSEEEEEEE Kabs/Sand
chirality +-----+-+--+++---+-----++-++-++----------+--+------+---+------------+++-+--++++++++++-++--++--+--+-+ chirality
bends SS SS S S SS SS SSS SSS SS SSSSSSSSSSSSSS SSS bends
turns TTTT TTTTTTTTTTTTTT TTTT turns
5-turns >5555< 5-turns
3-turns >33< >>3<< >33< >33< 3-turns
bridge-2 LLLLLLL mmmmmm OOOOOO OOOOOO KK*KKKK bridge-2
bridge-1 KKKKKKKK LLLLLL*LLL NN*NNNNN NNNNNNN mmmmmm IIIII HH FFFF bridge-1
sheets BBBBBBBB BBBBBBBBBB BBBBBBBB BBBBBBBBB BBBBBB AAAAA BBBBBBB sheets
4-turns >>>>XXXX<<<< 4-turns
summary EEEEEEEESS SS eEEEEEEEEEESS SSEEEEEEEETTEEEEEEEEEeSSeEEEEEEeSS eEEEEEHHHHHHHHHHhTtStTTeEEEEEEE summary
sequence ASYDIWLDPTARTDGVNQTEIMIWFNRVGPIQPIGSPVGTASVGGRTWEVWSGGNGSNDVLSFVAPSAISGWSFDVMDFVRATVARGLAENDWYLTSVQA sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand EEEEEE TT EEEEEEE B Kabs/Sand
chirality ---++-++++-----+++-- chirality
bends SS S bends
turns TTTT turns
5-turns 5-turns
3-turns >33< 3-turns
bridge-2 KKKK*K JJ*JJJJ bridge-2
bridge-1 F A EE B bridge-1
sheets BBBBBB AAAAAAA sheets
4-turns 4-turns
summary EEEEEE tTTeEEEEEEEe B summary
sequence GFEPWQNGAGLAVNSFSSTVET sequence
210 220