Secondary structure calculation program - copyright by David Keith Smith, 1989
2pia-.pdb
2PIA REDUCTASE PHTHALATE DIOXYGENASE REDUCTASE (E.C.1.18.1.) (PSEUDOMONAS $CEPACIA DB01)
Sequence length - 321
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 1 THR T 0 0 999.9 118.3 -176.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 8 26
2 2 THR T t > T - 0 0 -84.0 164.2 177.9 -106.2 999.9 122.9 0 0.0 6 -1.9 0 0.0 0 0.0 6 34
3 3 PRO P T T 4 >TS+ 0 0 -55.7 -35.7 -179.8 53.3 122.8 21.1 0 0.0 8 -2.6 0 0.0 0 0.0 11 39
4 4 GLN Q T T 4 >5TS+ 0 0 -67.7 -44.4 172.0 47.6 107.6 23.0 0 0.0 7 -1.6 0 0.0 0 0.0 8 26
5 5 GLU E T T 4 35TS+ 0 0 -62.3 -28.2 177.8 58.4 108.9 36.6 0 0.0 0 0.0 0 0.0 0 0.0 7 21
6 6 ASP D T T < 35TS- 0 0 -85.0 4.7 172.1 -101.8 125.4 68.3 2 -1.9 0 0.0 0 0.0 0 0.0 7 32
7 7 GLY G T T <5T + 0 0 93.3 9.9 -178.5 157.3 65.9 53.9 4 -1.6 0 0.0 0 0.0 0 0.0 8 28
8 8 PHE F t TS- 0 23 -151.8 174.1 169.0 -58.7 102.5 159.6 23 -1.6 23 -1.6 0 0.0 0 0.0 11 35
21 21 ARG R T T 3 TS- 0 0 -53.5 120.9 177.0 -5.7 127.1 115.9 151 -2.8 0 0.0 0 0.0 0 0.0 8 30
22 22 ASP D T e 3 TS+ 0 0 67.8 5.4 177.9 108.4 113.7 58.5 0 0.0 75 -3.0 0 0.0 0 0.0 9 37
23 23 ILE I E E ABC< T - 20 74 -121.2 127.9 179.4 -172.6 45.2 165.5 20 -1.6 19 -2.9 0 0.0 20 -1.6 13 46
24 24 TRP W E E ABC - 18 73 -116.1 142.5 174.9 -142.4 14.2 158.0 73 -2.4 73 -2.6 0 0.0 0 0.0 14 50
25 25 SER S E E ABC - 17 72 -101.3 134.0 175.0 -164.5 14.6 146.5 17 -3.2 17 -2.0 0 0.0 0 0.0 13 52
26 26 PHE F E E ABC - 16 71 -117.6 134.6 169.8 -159.9 7.9 169.0 71 -2.9 71 -2.2 0 0.0 28 -0.5 13 57
27 27 GLU E E E ABC - 15 70 -109.1 120.3 -174.5 -164.2 15.2 165.3 15 -2.3 14 -2.1 0 0.0 15 -1.2 12 51
28 28 LEU L E E ABC + 13 69 -111.4 129.6 -179.9 172.5 11.9 159.2 69 -3.0 69 -2.2 26 -0.5 0 0.0 12 60
29 29 THR T E E ABC - 12 68 -130.6 161.3 173.8 -95.8 41.0 151.6 12 -2.2 12 -2.5 0 0.0 0 0.0 13 43
30 30 ASP D e > T - 0 0 -73.2 136.3 -174.7 -127.0 38.0 133.0 67 -0.5 33 -2.1 0 0.0 0 0.0 13 35
31 31 PRO P T T 3 TS+ 0 0 -64.8 -17.9 176.7 40.7 108.5 46.9 0 0.0 0 0.0 0 0.0 0 0.0 8 28
32 32 GLN Q T T 3 TS- 0 0 -108.2 9.1 177.3 -106.3 120.4 80.1 0 0.0 0 0.0 0 0.0 0 0.0 4 21
33 33 GLY G t < T + 0 0 79.8 15.5 179.3 157.3 64.0 49.9 30 -2.1 0 0.0 0 0.0 0 0.0 7 23
34 34 ALA A - 0 0 -69.8 150.4 172.0 -95.6 50.8 114.2 0 0.0 0 0.0 0 0.0 0 0.0 7 20
35 35 PRO P - 0 0 -62.2 143.1 -176.9 -128.2 43.5 109.8 0 0.0 0 0.0 0 0.0 0 0.0 8 25
36 36 LEU L - 0 0 -90.7 160.9 171.0 -75.8 34.2 121.7 66 -3.0 0 0.0 0 0.0 0 0.0 9 40
37 37 PRO P - 0 0 -50.1 138.7 178.5 -105.2 60.6 106.4 0 0.0 0 0.0 0 0.0 0 0.0 7 39
38 38 PRO P + 0 0 -64.3 156.7 172.1 179.7 41.8 106.7 0 0.0 0 0.0 0 0.0 0 0.0 7 38
39 39 PHE F - 0 0 -146.9 163.5 167.0 -142.1 16.9 164.9 0 0.0 0 0.0 0 0.0 0 0.0 9 42
40 40 GLU E t > T - 0 0 -120.9 165.7 177.9 -67.0 46.4 149.5 0 0.0 43 -1.6 0 0.0 0 0.0 9 47
41 41 ALA A T T 3 TS+ 0 0 -46.4 141.2 -175.8 31.8 119.7 98.8 0 0.0 0 0.0 0 0.0 0 0.0 16 53
42 42 GLY G T T 3 TS+ 0 0 90.2 -9.6 -175.9 143.5 87.1 71.1 0 0.0 0 0.0 0 0.0 0 0.0 15 59
43 43 ALA A e < T - 0 0 -70.5 148.5 179.7 -157.9 32.7 110.6 40 -1.6 59 -2.4 0 0.0 0 0.0 15 58
44 44 ASN N E E BDA - 58 102 -119.9 153.3 168.1 -168.7 6.6 151.7 102 -2.1 102 -3.3 0 0.0 0 0.0 12 60
45 45 LEU L E E BD - 57 0 -139.5 159.5 -176.9 -123.5 19.9 161.4 57 -2.4 57 -2.8 0 0.0 0 0.0 13 61
46 46 THR T E E BD - 56 0 -107.2 132.9 -176.7 -161.2 20.9 149.7 0 0.0 99 -2.8 0 0.0 0 0.0 14 56
47 47 VAL V E E BDB - 55 98 -114.4 129.9 174.0 -133.9 18.1 163.4 55 -2.8 55 -2.4 0 0.0 49 -0.8 12 60
48 48 ALA A E E BD - 54 0 -82.1 109.8 -174.8 -149.6 31.6 146.1 97 -2.7 0 0.0 0 0.0 0 0.0 12 55
49 49 VAL V e > T - 0 0 -85.6 159.9 -166.4 -98.9 26.6 115.7 53 -3.0 52 -2.5 47 -0.8 0 0.0 13 53
50 50 PRO P T T 3 TS+ 0 0 -56.8 -26.7 177.1 58.6 119.5 34.5 0 0.0 0 0.0 0 0.0 0 0.0 9 37
51 51 ASN N T T 3 TS- 0 0 -80.3 6.6 178.7 -100.7 122.0 67.4 0 0.0 0 0.0 0 0.0 0 0.0 6 32
52 52 GLY G S t < TS+ 0 0 96.6 -15.8 177.2 125.8 83.2 76.4 49 -2.5 0 0.0 0 0.0 0 0.0 6 43
53 53 SER S e - 0 0 -72.6 157.1 173.3 -135.2 54.0 110.2 0 0.0 49 -3.0 0 0.0 0 0.0 9 54
54 54 ARG R E E BD - 48 0 -116.0 130.2 -173.6 -175.6 23.8 167.0 0 0.0 0 0.0 0 0.0 0 0.0 10 60
55 55 ARG R E E BD - 47 0 -131.1 142.8 -176.0 -131.0 19.5 163.1 47 -2.4 47 -2.8 0 0.0 0 0.0 13 59
56 56 THR T E E BD + 46 0 -98.3 130.4 178.5 178.0 26.0 142.7 272 -0.6 0 0.0 0 0.0 0 0.0 11 67
57 57 TYR Y E E BD - 45 0 -131.6 145.1 176.8 -118.3 26.9 163.8 45 -2.8 45 -2.4 0 0.0 0 0.0 11 67
58 58 SER S E E BD - 44 0 -78.5 141.8 175.1 -120.2 27.1 133.4 0 0.0 0 0.0 0 0.0 0 0.0 12 69
59 59 LEU L e + 0 0 -78.0 130.9 -179.1 179.2 30.6 124.0 43 -2.4 0 0.0 0 0.0 0 0.0 15 63
60 60 CYS C + 0 0 -120.1 6.8 172.6 96.6 44.3 64.8 70 -2.5 0 0.0 0 0.0 0 0.0 14 63
61 61 ASN N S S S- 0 0 -88.6 164.7 178.3 -74.1 91.0 110.8 70 -0.5 0 0.0 0 0.0 0 0.0 11 51
62 62 ASP D t > T - 0 0 -56.7 127.0 -174.2 -137.2 40.7 121.7 0 0.0 65 -2.2 0 0.0 0 0.0 10 44
63 63 SER S T T 3 TS+ 0 0 -71.4 -8.5 176.4 71.0 97.3 59.8 0 0.0 0 0.0 0 0.0 0 0.0 12 46
64 64 GLN Q T T 3 TS+ 0 0 -83.7 -8.2 172.8 98.8 77.5 46.2 0 0.0 0 0.0 0 0.0 0 0.0 5 32
65 65 GLU E t < T + 0 0 -76.7 137.7 -176.4 179.9 46.9 122.9 62 -2.2 0 0.0 0 0.0 0 0.0 7 35
66 66 ARG R + 0 0 -112.5 -3.8 -165.4 65.9 69.1 66.8 0 0.0 36 -3.0 0 0.0 0 0.0 9 30
67 67 ASN N S e S+ 0 0 -103.8 -18.8 -177.5 16.2 102.1 52.1 0 0.0 30 -0.5 0 0.0 0 0.0 10 36
68 68 ARG R E E AC - 29 0 -150.8 162.1 169.1 -137.9 53.6 168.8 0 0.0 0 0.0 0 0.0 0 0.0 11 50
69 69 TYR Y E E AC - 28 0 -118.1 135.9 175.3 -157.8 21.2 165.7 28 -2.2 28 -3.0 0 0.0 0 0.0 10 61
70 70 VAL V E E AC + 27 0 -118.7 122.8 175.3 172.5 15.3 169.1 0 0.0 60 -2.5 0 0.0 61 -0.5 11 65
71 71 ILE I E E AC - 26 0 -121.6 157.6 178.6 -149.3 20.5 154.1 26 -2.2 26 -2.9 0 0.0 0 0.0 13 69
72 72 ALA A E E AC - 25 0 -130.9 122.9 -168.9 -166.9 16.0 178.4 0 0.0 0 0.0 0 0.0 0 0.0 13 62
73 73 VAL V E E AC - 24 0 -120.5 120.6 171.6 -144.6 12.8 165.6 24 -2.6 24 -2.4 0 0.0 0 0.0 12 62
74 74 LYS K E E AC - 23 0 -79.7 130.3 175.5 -124.1 24.5 139.5 0 0.0 76 -0.7 0 0.0 0 0.0 9 55
75 75 ARG R e - 0 0 -75.9 115.0 -175.1 -157.1 23.9 134.3 22 -3.0 77 -0.9 0 0.0 0 0.0 10 42
76 76 ASP D t > T - 0 0 -102.5 97.3 -180.0 -175.7 14.2 144.6 74 -0.7 79 -1.6 0 0.0 0 0.0 9 36
77 77 SER S T T 3 TS+ 0 0 -60.9 -27.1 177.1 44.1 90.9 41.7 75 -0.9 0 0.0 0 0.0 0 0.0 6 24
78 78 ASN N T T 3 TS+ 0 0 -97.7 8.8 -175.1 103.0 99.0 78.6 0 0.0 0 0.0 0 0.0 0 0.0 6 24
79 79 GLY G S t < TS- 0 0 -80.3 -160.5 -179.1 -85.7 91.3 90.1 76 -1.6 0 0.0 0 0.0 0 0.0 10 43
80 80 ARG R - 0 0 -88.6 -3.2 179.3 -95.4 68.9 61.0 0 0.0 0 0.0 0 0.0 0 0.0 8 52
81 81 GLY G S h > TS+ 0 0 112.1 -16.3 -175.1 101.4 100.5 79.7 0 0.0 85 -2.5 0 0.0 0 0.0 8 42
82 82 GLY G H H > TS+ 0 0 -72.4 -46.8 177.5 40.2 84.7 21.4 0 0.0 86 -2.2 0 0.0 0 0.0 12 47
83 83 SER S H H > TS+ 0 0 -70.4 -36.5 171.2 52.8 116.4 25.6 0 0.0 87 -2.7 0 0.0 0 0.0 14 47
84 84 ILE I H H > TS+ 0 0 -58.1 -49.2 173.6 47.8 110.8 17.1 0 0.0 88 -3.1 0 0.0 0 0.0 12 37
85 85 SER S H H X TS+ 0 0 -56.9 -44.8 -175.5 47.1 113.1 25.4 81 -2.5 89 -2.1 0 0.0 0 0.0 12 37
86 86 PHE F H H < TS+ 0 0 -72.8 -34.6 178.7 39.5 119.1 21.8 82 -2.2 0 0.0 0 0.0 0 0.0 10 51
87 87 ILE I H H < TS+ 0 0 -78.9 -43.4 -174.5 35.6 124.6 19.3 83 -2.7 0 0.0 0 0.0 0 0.0 10 49
88 88 ASP D H H < TS+ 0 0 -81.6 -38.3 -172.1 42.3 119.3 31.9 84 -3.1 0 0.0 0 0.0 0 0.0 6 34
89 89 ASP D S h < TS+ 0 0 -101.0 9.1 173.1 86.6 95.4 77.9 85 -2.1 0 0.0 0 0.0 0 0.0 8 29
90 90 THR T - 0 0 -103.8 156.3 172.1 -171.1 50.9 147.2 0 0.0 0 0.0 0 0.0 0 0.0 9 39
91 91 SER S t > T - 0 0 -135.0 155.0 170.7 -85.5 38.9 164.2 0 0.0 94 -2.0 0 0.0 0 0.0 7 28
92 92 GLU E T T 3 TS+ 0 0 -53.6 136.8 -177.3 31.6 116.9 107.9 0 0.0 0 0.0 0 0.0 0 0.0 8 29
93 93 GLY G T T 3 TS+ 0 0 96.1 -22.3 176.7 132.9 88.3 83.0 13 -3.6 0 0.0 0 0.0 0 0.0 8 28
94 94 ASP D e < T - 0 0 -59.7 144.2 167.6 -116.2 59.8 105.5 91 -2.0 13 -3.0 0 0.0 0 0.0 8 34
95 95 ALA A E E AA - 12 0 -72.7 144.9 176.8 -173.9 34.2 126.3 0 0.0 0 0.0 0 0.0 0 0.0 8 38
96 96 VAL V E E AA - 11 0 -143.7 132.8 178.7 -132.4 20.1 173.1 11 -2.1 11 -2.9 0 0.0 0 0.0 11 54
97 97 GLU E E E AA - 10 0 -93.2 135.6 -163.4 -179.8 29.8 148.8 0 0.0 48 -2.7 0 0.0 0 0.0 12 49
98 98 VAL V E E AAB - 9 47 -140.5 136.2 178.4 -126.3 22.1 164.9 9 -2.4 9 -3.5 0 0.0 0 0.0 13 54
99 99 SER S - 0 0 -75.2 167.9 166.9 -85.1 42.9 107.3 46 -2.8 0 0.0 0 0.0 0 0.0 11 51
100 100 LEU L - 0 0 -60.3 149.7 172.3 -92.7 59.3 114.9 0 0.0 0 0.0 0 0.0 0 0.0 10 48
101 101 PRO P - 0 0 -64.6 142.6 176.5 -142.1 35.9 116.5 0 0.0 103 -0.5 0 0.0 0 0.0 11 54
102 102 ARG R B B A - 44 0 -110.5 120.3 179.0 -138.1 7.9 161.7 44 -3.3 44 -2.1 0 0.0 104 -1.7 8 41
103 103 ASN N + 0 0 -74.3 83.6 -164.4 139.8 52.5 123.3 101 -0.5 0 0.0 0 0.0 0 0.0 11 34
104 104 GLU E + 0 0 -113.0 -12.6 -176.6 32.8 62.9 58.1 102 -1.7 0 0.0 0 0.0 0 0.0 7 43
105 105 PHE F S S S+ 0 0 -143.9 61.9 -169.2 176.9 79.4 115.8 0 0.0 0 0.0 0 0.0 0 0.0 8 52
106 106 PRO P - 0 0 -84.0 147.3 167.9 -107.3 34.8 113.3 0 0.0 0 0.0 0 0.0 0 0.0 9 46
107 107 LEU L - 0 0 -56.2 129.1 174.6 -105.5 45.5 124.2 0 0.0 0 0.0 0 0.0 0 0.0 7 57
108 108 ASP D t > T - 0 0 -62.6 131.8 -175.6 -146.7 22.2 113.1 0 0.0 111 -0.6 0 0.0 0 0.0 6 42
109 109 LYS K T T 3 TS+ 0 0 -70.6 -31.9 -174.4 45.0 94.9 39.7 0 0.0 0 0.0 0 0.0 0 0.0 4 30
110 110 ARG R T T 3 TS+ 0 0 -96.7 -6.6 174.1 107.8 85.8 62.6 0 0.0 0 0.0 0 0.0 0 0.0 5 23
111 111 ALA A t < T - 0 0 -66.1 150.5 180.0 -159.0 52.4 114.8 108 -0.6 0 0.0 0 0.0 0 0.0 9 35
112 112 LYS K S e S+ 0 0 -105.5 -24.2 175.2 12.3 70.3 51.9 193 -2.7 140 -0.9 0 0.0 0 0.0 9 31
113 113 SER S E E Cef - 140 194 -150.5 165.5 -169.4 -142.6 67.1 167.0 193 -1.2 195 -2.0 0 0.0 0 0.0 10 39
114 114 PHE F E E Cef - 141 195 -138.9 135.1 163.9 -160.8 12.3 167.6 140 -2.0 142 -1.4 0 0.0 116 -0.5 13 58
115 115 ILE I E E Cef - 142 196 -106.4 118.0 -179.7 -165.6 23.7 175.6 195 -2.1 197 -2.2 0 0.0 0 0.0 12 61
116 116 LEU L E E Cef - 143 197 -109.0 128.2 -178.0 -167.9 4.3 163.0 142 -3.3 144 -3.4 114 -0.5 0 0.0 12 66
117 117 VAL V E E Cef - 144 198 -120.0 118.7 179.8 -179.5 6.8 166.2 197 -2.5 199 -2.4 0 0.0 0 0.0 14 65
118 118 ALA A E E Cef - 145 199 -118.0 133.1 167.7 -166.6 10.6 164.3 144 -3.0 146 -3.0 0 0.0 120 -0.5 15 65
119 119 GLY G E E Ce > T - 146 0 -114.3 120.0 177.0 -51.8 59.9 166.8 199 -2.4 122 -2.0 0 0.0 0 0.0 13 59
120 120 GLY G G e > TS+ 0 0 61.5 -135.7 179.7 0.5 129.0 106.6 146 -2.6 123 -1.7 118 -0.5 0 0.0 13 60
121 121 ILE I G T > TS+ 0 0 -67.6 -3.7 170.0 88.9 113.2 51.7 0 0.0 124 -1.8 0 0.0 0 0.0 11 64
122 122 GLY G G h > < T + 0 0 -69.2 -2.3 165.8 90.2 65.0 55.9 119 -2.0 126 -0.8 0 0.0 0 0.0 12 63
123 123 ILE I H H > < T + 0 0 -53.3 -32.4 -167.6 77.3 66.9 37.4 120 -1.7 127 -2.9 0 0.0 0 0.0 13 70
124 124 THR T H H > < TS+ 0 0 -65.3 -43.6 173.8 35.8 97.7 25.7 121 -1.8 128 -1.8 0 0.0 0 0.0 12 68
125 125 PRO P H H > TS+ 0 0 -73.7 -28.5 178.7 52.6 118.8 30.3 0 0.0 129 -1.5 0 0.0 0 0.0 14 64
126 126 MET M H H X TS+ 0 0 -71.7 -37.0 173.5 51.5 107.9 28.3 122 -0.8 130 -2.7 0 0.0 0 0.0 17 73
127 127 LEU L H H X TS+ 0 0 -62.3 -45.5 -179.3 51.1 108.0 21.9 123 -2.9 131 -3.1 0 0.0 0 0.0 10 70
128 128 SER S H H X TS+ 0 0 -64.0 -31.5 178.0 47.8 112.2 28.7 124 -1.8 132 -2.0 0 0.0 0 0.0 15 65
129 129 MET M H H X TS+ 0 0 -73.3 -42.2 175.7 49.4 111.4 18.9 125 -1.5 133 -3.0 0 0.0 0 0.0 11 66
130 130 ALA A H H X TS+ 0 0 -60.6 -44.7 176.8 49.2 112.0 22.7 126 -2.7 134 -2.3 0 0.0 0 0.0 10 61
131 131 ARG R H H X TS+ 0 0 -60.1 -44.4 -178.4 47.3 112.5 23.6 127 -3.1 135 -2.5 0 0.0 0 0.0 11 49
132 132 GLN Q H H X TS+ 0 0 -67.4 -40.5 178.8 51.5 110.2 22.1 128 -2.0 136 -2.4 0 0.0 0 0.0 13 48
133 133 LEU L H H X TS+ 0 0 -64.1 -38.7 173.6 48.5 111.7 24.0 129 -3.0 137 -2.1 0 0.0 0 0.0 12 46
134 134 ARG R H H < TS+ 0 0 -62.1 -48.7 -176.6 48.3 111.3 18.7 130 -2.3 0 0.0 0 0.0 0 0.0 8 38
135 135 ALA A H H < TS+ 0 0 -63.9 -32.5 -178.0 50.4 112.3 28.0 131 -2.5 0 0.0 0 0.0 0 0.0 7 25
136 136 GLU E H H < TS- 0 0 -74.5 -39.4 171.6 -162.0 89.0 32.6 132 -2.4 0 0.0 0 0.0 0 0.0 7 28
137 137 GLY G h < T + 0 0 75.3 13.8 -169.9 90.6 60.5 57.6 133 -2.1 0 0.0 0 0.0 0 0.0 6 24
138 138 LEU L S S S+ 0 0 -111.9 -41.9 -173.4 47.6 74.8 37.9 0 0.0 0 0.0 0 0.0 0 0.0 6 23
139 139 ARG R S S S- 0 0 -114.5 144.2 -176.7 -128.6 72.6 149.4 0 0.0 0 0.0 0 0.0 0 0.0 9 31
140 140 SER S E E Ce + 113 0 -94.3 154.7 -179.8 179.4 25.1 127.9 112 -0.9 114 -2.0 0 0.0 0 0.0 8 39
141 141 PHE F E E Ce - 114 0 -143.8 160.4 166.3 -150.3 19.7 157.2 0 0.0 0 0.0 0 0.0 0 0.0 11 51
142 142 ARG R E E Ce - 115 0 -130.7 135.4 179.1 -152.8 15.5 170.2 114 -1.4 116 -3.3 0 0.0 144 -0.5 10 50
143 143 LEU L E E Ceg - 116 168 -112.4 117.2 171.5 -164.0 4.1 162.8 167 -3.2 169 -3.1 0 0.0 145 -0.5 13 58
144 144 TYR Y E E Ceg - 117 169 -96.5 123.6 -170.7 -168.7 11.9 159.1 116 -3.4 118 -3.0 142 -0.5 146 -0.5 12 59
145 145 TYR Y E E Ceg - 118 170 -124.4 109.2 -174.6 -168.1 3.6 161.3 169 -3.2 171 -2.6 143 -0.5 147 -0.6 13 61
146 146 LEU L E E Ceg + 119 171 -106.9 116.4 178.6 144.7 21.8 152.4 118 -3.0 120 -2.6 144 -0.5 0 0.0 12 56
147 147 THR T E E C g - 0 172 -135.9 -179.1 -176.4 -107.6 53.7 149.4 171 -2.3 173 -1.4 145 -0.6 0 0.0 14 51
148 148 ARG R S S S- 0 0 -81.1 -47.0 -178.7 -25.9 87.4 18.2 0 0.0 174 -2.0 0 0.0 0 0.0 12 39
149 149 ASP D g > T - 0 0 -160.2 167.8 -177.5 -91.9 68.4 158.7 0 0.0 152 -0.7 0 0.0 0 0.0 9 34
150 150 PRO P G G > TS+ 0 0 -59.3 -37.3 178.3 58.2 119.9 27.4 0 0.0 153 -1.6 0 0.0 0 0.0 8 32
151 151 GLU E G G 3 TS+ 0 0 -61.3 -35.7 177.3 43.2 110.0 42.7 0 0.0 21 -2.8 0 0.0 0 0.0 6 31
152 152 GLY G G G < TS+ 0 0 -96.1 18.3 -178.3 104.7 91.9 81.4 149 -0.7 154 -0.7 0 0.0 0 0.0 11 38
153 153 THR T g X T - 0 0 -103.9 107.5 176.4 -140.6 65.6 151.4 150 -1.6 156 -1.3 0 0.0 0 0.0 12 47
154 154 ALA A T T 3 TS+ 0 0 -65.1 140.1 178.8 11.2 86.6 117.2 152 -0.7 0 0.0 0 0.0 0 0.0 10 54
155 155 PHE F T h > 3 TS+ 0 0 65.9 22.5 -178.1 146.6 83.4 49.8 0 0.0 159 -2.7 0 0.0 0 0.0 8 57
156 156 PHE F H H > < T + 0 0 -55.0 -53.8 -177.2 45.7 67.7 21.3 153 -1.3 160 -1.6 0 0.0 0 0.0 8 46
157 157 ASP D H H > TS+ 0 0 -62.7 -40.3 178.6 46.9 114.9 28.8 0 0.0 161 -0.5 0 0.0 0 0.0 6 28
158 158 GLU E H H 4 > TS+ 0 0 -65.6 -44.1 -173.0 46.2 114.2 17.8 0 0.0 161 -1.0 0 0.0 0 0.0 8 33
159 159 LEU L H H < 3 TS+ 0 0 -81.9 -9.7 170.6 50.4 112.4 49.8 155 -2.7 0 0.0 0 0.0 0 0.0 10 46
160 160 THR T H H < 3 TS+ 0 0 -97.3 -3.7 178.6 105.5 92.2 62.6 156 -1.6 0 0.0 0 0.0 0 0.0 9 31
161 161 SER S S h X X TS- 0 0 -69.8 168.2 177.4 -102.1 90.2 102.1 158 -1.0 165 -2.5 157 -0.5 164 -0.8 8 19
162 162 ASP D T T 4 3 TS+ 0 0 -59.0 -36.1 178.7 64.0 119.5 32.2 0 0.0 0 0.0 0 0.0 0 0.0 6 15
163 163 GLU E T T 4 3 TS+ 0 0 -54.5 -36.9 -170.2 16.0 122.1 24.9 0 0.0 0 0.0 0 0.0 0 0.0 7 24
164 164 TRP W T T > X TS+ 0 0 -113.8 -21.3 -163.7 96.4 92.9 52.1 161 -0.8 167 -1.9 0 0.0 168 -1.2 10 33
165 165 ARG R T T < 3 TS+ 0 0 -63.1 -16.2 176.8 57.3 84.2 44.4 161 -2.5 0 0.0 0 0.0 0 0.0 10 26
166 166 SER S T T 4 3 TS+ 0 0 -77.8 -29.3 -175.0 36.2 114.6 39.6 0 0.0 0 0.0 0 0.0 0 0.0 7 23
167 167 ASP D T e 4 < TS+ 0 0 -105.2 -12.4 176.2 64.3 108.8 59.3 164 -1.9 143 -3.2 0 0.0 0 0.0 8 37
168 168 VAL V E E T - 0 0 -97.5 -5.8 176.0 -142.7 28.5 58.7 147 -1.4 176 -2.5 0 0.0 0 0.0 13 29
174 174 HIS H T T 3 T - 0 0 53.3 25.4 178.0 -58.1 67.5 46.8 148 -2.0 0 0.0 0 0.0 0 0.0 8 23
175 175 GLY G T T 3 TS+ 0 0 86.3 -1.0 173.4 123.7 107.5 65.1 0 0.0 0 0.0 0 0.0 0 0.0 5 20
176 176 ASP D t X T - 0 0 -94.5 110.6 172.0 -159.2 49.0 148.0 173 -2.5 179 -1.6 0 0.0 0 0.0 6 14
177 177 PRO P T T 3 TS+ 0 0 -48.3 -31.0 -178.9 62.4 93.4 34.1 0 0.0 0 0.0 0 0.0 0 0.0 6 20
178 178 THR T T T 3 TS+ 0 0 -75.8 -20.6 174.6 82.5 79.5 44.1 0 0.0 180 -2.1 0 0.0 0 0.0 5 17
179 179 LYS K S t < TS+ 0 0 -79.1 61.0 -175.7 173.4 74.0 108.2 176 -1.6 0 0.0 0 0.0 0 0.0 7 18
180 180 ALA A - 0 0 -78.4 148.4 174.9 -120.7 33.3 107.9 178 -2.1 0 0.0 0 0.0 0 0.0 6 31
181 181 PHE F - 0 0 -82.0 137.2 176.8 -117.3 28.4 131.7 0 0.0 183 -1.5 0 0.0 0 0.0 5 38
182 182 ASP D h > T + 0 0 -76.7 92.0 177.1 164.1 43.0 126.2 0 0.0 186 -0.7 0 0.0 0 0.0 6 28
183 183 PHE F H H > T + 0 0 -79.3 -23.7 -177.9 72.0 64.5 34.5 181 -1.5 187 -2.5 0 0.0 0 0.0 8 44
184 184 TRP W H H > TS+ 0 0 -62.0 -37.2 175.9 50.9 96.3 22.8 0 0.0 188 -1.9 0 0.0 0 0.0 7 26
185 185 SER S H H 4 TS+ 0 0 -64.0 -37.8 176.6 48.9 112.0 26.6 0 0.0 0 0.0 0 0.0 0 0.0 6 23
186 186 VAL V H H < TS+ 0 0 -64.3 -42.3 -169.2 29.8 123.3 22.4 182 -0.7 0 0.0 0 0.0 0 0.0 7 44
187 187 PHE F H H < TS+ 0 0 -106.4 1.4 -177.5 102.8 87.6 64.8 183 -2.5 0 0.0 0 0.0 0 0.0 9 42
188 188 GLU E S h < TS+ 0 0 -52.3 -52.9 175.4 33.6 87.7 23.3 184 -1.9 0 0.0 0 0.0 0 0.0 7 26
189 189 LYS K S S S- 0 0 -110.2 134.5 175.2 -144.5 75.4 156.8 0 0.0 0 0.0 0 0.0 0 0.0 5 27
190 190 SER S - 0 0 -90.1 122.5 168.5 -148.4 12.6 141.4 0 0.0 0 0.0 0 0.0 0 0.0 8 34
191 191 LYS K t > T - 0 0 -82.8 153.7 -176.3 -90.6 36.5 131.7 0 0.0 194 -1.6 0 0.0 0 0.0 5 29
192 192 PRO P T T 3 TS+ 0 0 -72.6 137.7 -175.3 4.7 109.2 116.3 0 0.0 0 0.0 0 0.0 0 0.0 5 27
193 193 ALA A T e 3 TS+ 0 0 58.4 26.3 170.5 141.8 94.6 45.3 0 0.0 112 -2.7 0 0.0 113 -1.2 9 29
194 194 GLN Q E E Cf < T - 113 0 -94.5 122.2 -179.6 -163.1 33.6 146.1 191 -1.6 0 0.0 0 0.0 0 0.0 12 39
195 195 HIS H E E Cf - 114 0 -107.0 151.6 176.6 -145.1 9.4 147.6 113 -2.0 115 -2.1 0 0.0 0 0.0 12 50
196 196 VAL V E E Cfh - 115 220 -114.4 130.6 171.9 -173.0 12.5 160.5 219 -3.4 221 -2.7 0 0.0 0 0.0 11 64
197 197 TYR Y E E Cfh - 116 221 -119.7 136.8 -177.1 -175.1 8.4 175.2 115 -2.2 117 -2.5 0 0.0 0 0.0 12 68
198 198 CYS C E E Cfh + 117 222 -137.1 134.2 173.5 171.2 14.0 171.5 221 -2.8 223 -1.7 0 0.0 0 0.0 14 62
199 199 CYS C E E Cfh + 118 223 -140.9 117.8 178.7 84.9 38.0 163.8 117 -2.4 119 -2.4 0 0.0 0 0.0 16 58
200 200 GLY G S e S- 0 0 -175.0 -166.3 170.2 -19.8 76.4 168.5 223 -0.5 0 0.0 0 0.0 0 0.0 16 51
201 201 PRO P h > > T - 0 0 -54.2 149.3 -172.0 -111.1 66.3 106.9 0 0.0 205 -2.1 0 0.0 204 -0.9 10 41
202 202 GLN Q H H > 3 TS+ 0 0 -58.9 -34.8 -179.3 57.1 117.8 34.7 0 0.0 206 -2.8 0 0.0 0 0.0 7 36
203 203 ALA A H H > 3 TS+ 0 0 -66.0 -40.4 172.0 47.3 107.3 26.6 0 0.0 207 -1.7 0 0.0 0 0.0 6 33
204 204 LEU L H H > < TS+ 0 0 -62.4 -43.0 -178.4 49.9 112.6 22.6 201 -0.9 208 -2.4 0 0.0 0 0.0 9 51
205 205 MET M H H X TS+ 0 0 -67.6 -36.3 173.6 52.5 108.6 23.2 201 -2.1 209 -2.5 0 0.0 0 0.0 12 46
206 206 ASP D H H X TS+ 0 0 -59.9 -43.9 179.2 50.5 109.2 27.6 202 -2.8 210 -2.4 0 0.0 0 0.0 8 34
207 207 THR T H H X TS+ 0 0 -60.9 -49.4 177.1 47.6 110.3 17.7 203 -1.7 211 -2.6 0 0.0 0 0.0 8 39
208 208 VAL V H H X TS+ 0 0 -61.5 -36.7 173.5 52.8 111.9 26.3 204 -2.4 212 -0.9 0 0.0 0 0.0 10 49
209 209 ARG R H H < TS+ 0 0 -63.9 -43.0 177.4 45.8 110.4 24.5 205 -2.5 0 0.0 0 0.0 0 0.0 9 40
210 210 ASP D H H < > TS+ 0 0 -68.9 -33.4 179.5 51.7 112.3 25.9 206 -2.4 213 -1.0 0 0.0 0 0.0 7 30
211 211 MET M H H < 3 TS+ 0 0 -76.4 -17.5 -177.2 46.9 111.6 50.8 207 -2.6 0 0.0 0 0.0 0 0.0 11 35
212 212 THR T T h < > T + 0 0 -114.1 23.7 178.7 117.1 70.0 80.1 208 -0.9 215 -2.0 0 0.0 0 0.0 9 38
213 213 GLY G T T < TS+ 0 0 -62.7 -20.4 178.4 49.3 80.8 44.8 210 -1.0 0 0.0 0 0.0 0 0.0 6 26
214 214 HIS H T T 3 TS+ 0 0 -95.5 -6.7 179.2 106.8 87.1 68.2 0 0.0 0 0.0 0 0.0 0 0.0 5 26
215 215 TRP W S t < TS- 0 0 -70.5 151.7 179.3 -82.0 86.9 118.3 212 -2.0 0 0.0 0 0.0 0 0.0 8 32
216 216 PRO P t > T - 0 0 -53.8 145.3 177.8 -88.9 57.6 99.7 0 0.0 219 -1.4 0 0.0 0 0.0 6 26
217 217 SER S T T 3 TS+ 0 0 -56.0 130.7 179.2 17.9 111.0 111.6 0 0.0 0 0.0 0 0.0 0 0.0 5 23
218 218 GLY G T T 3 TS+ 0 0 79.6 18.3 173.6 102.1 94.0 48.5 0 0.0 0 0.0 0 0.0 0 0.0 5 31
219 219 THR T e < T + 0 0 -105.4 -2.4 -177.0 71.8 67.5 55.6 216 -1.4 196 -3.4 0 0.0 0 0.0 10 39
220 220 VAL V E E Ch - 196 0 -121.5 121.7 -170.6 -173.4 63.2 155.9 0 0.0 0 0.0 0 0.0 0 0.0 12 50
221 221 HIS H E E Ch - 197 0 -125.9 134.8 -175.5 -170.3 2.8 168.2 196 -2.7 198 -2.8 0 0.0 0 0.0 9 49
222 222 PHE F E E Ch - 198 0 -124.0 143.9 165.6 -169.0 9.5 156.7 0 0.0 0 0.0 0 0.0 0 0.0 8 52
223 223 GLU E E E Ch - 199 0 -129.7 123.2 176.5 -155.1 13.0 171.7 198 -1.7 200 -0.5 0 0.0 0 0.0 8 59
224 224 SER S - 0 0 -91.0 142.7 173.7 -155.6 12.5 141.8 0 0.0 0 0.0 0 0.0 0 0.0 9 53
225 225 PHE F - 0 0 -93.1 -0.1 173.5 -88.7 62.4 67.6 0 0.0 0 0.0 0 0.0 0 0.0 9 64
226 226 GLY G - 0 0 118.3 171.0 -171.0 -26.8 61.9 113.4 0 0.0 0 0.0 0 0.0 0 0.0 9 53
227 227 ALA A - 0 0 -64.1 150.3 179.3 -96.4 66.4 98.5 274 -0.9 229 -1.2 0 0.0 0 0.0 11 44
228 228 THR T - 0 0 -66.3 90.5 -164.8 -96.1 64.7 115.6 0 0.0 0 0.0 0 0.0 0 0.0 4 37
229 229 ASN N - 0 0 -28.3 96.7 -177.3 -167.3 43.9 75.2 227 -1.2 231 -1.7 0 0.0 0 0.0 7 38
230 230 THR T + 0 0 -90.5 71.2 173.9 156.7 23.5 123.2 0 0.0 232 -1.2 0 0.0 0 0.0 6 35
231 231 ASN N - 0 0 -94.5 77.7 -166.6 -152.2 35.0 134.7 229 -1.7 233 -1.3 0 0.0 0 0.0 9 32
232 232 ALA A - 0 0 -66.6 89.7 176.1 -60.5 54.3 112.3 230 -1.2 234 -2.4 0 0.0 0 0.0 5 23
233 233 ARG R S S S- 0 0 71.1 -45.5 177.7 -2.2 120.0 96.5 231 -1.3 0 0.0 0 0.0 0 0.0 4 17
234 234 GLU E - 0 0 -153.8 176.0 164.6 -122.7 63.4 156.9 232 -2.4 0 0.0 0 0.0 0 0.0 5 25
235 235 ASN N - 0 0 -122.5 138.8 178.4 -159.3 32.3 165.3 0 0.0 0 0.0 0 0.0 0 0.0 8 33
236 236 THR T - 0 0 -119.7 150.1 174.0 -107.1 19.1 153.9 0 0.0 0 0.0 0 0.0 0 0.0 6 31
237 237 PRO P + 0 0 -67.5 150.2 173.9 169.7 41.1 114.9 0 0.0 0 0.0 0 0.0 0 0.0 8 35
238 238 PHE F E E DI - 251 0 -149.5 175.8 -177.5 -107.0 29.7 152.1 251 -1.7 251 -3.3 0 0.0 0 0.0 12 39
239 239 THR T E E DIj - 250 316 -114.3 144.4 178.2 -158.4 18.6 156.6 315 -1.8 317 -2.2 0 0.0 0 0.0 11 42
240 240 VAL V E E DIj - 249 317 -122.9 120.0 175.1 -165.8 5.5 169.4 249 -3.1 249 -2.7 0 0.0 0 0.0 13 54
241 241 ARG R E E DIj - 248 318 -101.0 137.3 176.9 -141.5 14.4 164.1 317 -2.5 319 -2.8 0 0.0 243 -0.5 12 40
242 242 LEU L E E >D j T - 0 319 -101.7 126.2 -171.9 -155.7 6.5 151.1 247 -3.2 246 -1.3 0 0.0 0 0.0 12 38
243 243 SER S T e 4 TS+ 0 0 -72.2 -41.7 179.5 28.3 87.9 30.5 319 -2.8 0 0.0 241 -0.5 0 0.0 11 26
244 244 ARG R T T 4 TS+ 0 0 -89.0 -34.9 -179.5 48.0 123.2 35.2 0 0.0 0 0.0 0 0.0 0 0.0 6 23
245 245 SER S T T 4 TS- 0 0 -78.4 -25.0 175.8 -140.0 95.6 41.6 0 0.0 0 0.0 0 0.0 0 0.0 6 23
246 246 GLY G t < T + 0 0 77.5 17.2 -177.0 123.6 57.8 49.6 242 -1.3 0 0.0 0 0.0 0 0.0 7 20
247 247 THR T e - 0 0 -110.3 161.6 176.6 -148.1 46.9 127.9 0 0.0 242 -3.2 0 0.0 0 0.0 7 27
248 248 SER S E E DI - 241 0 -131.2 147.5 -179.7 -174.2 10.7 171.2 0 0.0 0 0.0 0 0.0 0 0.0 8 33
249 249 PHE F E E DI - 240 0 -137.5 138.3 165.3 -133.7 22.2 170.1 240 -2.7 240 -3.1 0 0.0 251 -0.5 9 38
250 250 GLU E E E DI - 239 0 -86.5 127.5 174.7 -149.0 19.8 150.3 0 0.0 0 0.0 0 0.0 0 0.0 8 35
251 251 ILE I E E DI - 238 0 -95.2 106.7 -179.4 -147.1 16.9 154.5 238 -3.3 238 -1.7 249 -0.5 0 0.0 12 41
252 252 PRO P t > T - 0 0 -70.2 167.8 -178.8 -100.0 26.9 108.2 0 0.0 255 -1.7 0 0.0 0 0.0 9 34
253 253 ALA A T T 3 TS+ 0 0 -55.6 -31.1 -172.1 45.6 118.9 43.1 0 0.0 0 0.0 0 0.0 0 0.0 7 36
254 254 ASN N T T 3 TS+ 0 0 -107.9 13.7 173.4 68.3 103.8 80.0 0 0.0 0 0.0 0 0.0 0 0.0 6 39
255 255 ARG R S t < TS- 0 0 -129.9 147.2 174.0 -129.2 72.3 168.4 252 -1.7 0 0.0 0 0.0 0 0.0 8 45
256 256 SER S h > T - 0 0 -81.2 161.2 172.6 -111.0 30.0 120.3 0 0.0 260 -1.8 0 0.0 0 0.0 13 58
257 257 ILE I H H > TS+ 0 0 -54.0 -47.0 178.5 55.8 120.3 17.8 307 -0.6 261 -3.0 0 0.0 0 0.0 13 65
258 258 LEU L H H > TS+ 0 0 -53.0 -48.1 -179.4 51.2 104.9 29.1 307 -1.8 262 -2.8 0 0.0 0 0.0 9 65
259 259 GLU E H H > TS+ 0 0 -60.9 -40.7 177.3 45.1 113.0 27.8 0 0.0 263 -1.3 0 0.0 0 0.0 10 52
260 260 VAL V H H X TS+ 0 0 -68.5 -43.7 179.7 47.4 114.8 17.6 256 -1.8 264 -1.3 0 0.0 0 0.0 11 46
261 261 LEU L H H < >TS+ 0 0 -64.4 -42.4 176.1 54.6 108.9 26.6 257 -3.0 266 -2.8 0 0.0 0 0.0 11 52
262 262 ARG R H H < >5TS+ 0 0 -59.2 -37.4 172.7 53.0 105.4 33.5 258 -2.8 265 -0.7 0 0.0 0 0.0 11 41
263 263 ASP D H H < 35TS+ 0 0 -66.6 -31.0 173.7 49.9 108.7 38.1 259 -1.3 0 0.0 0 0.0 0 0.0 9 35
264 264 ALA A T h < 35TS- 0 0 -81.4 -1.8 -176.7 -116.6 120.2 60.7 260 -1.3 0 0.0 0 0.0 0 0.0 7 29
265 265 ASN N T T <5T + 0 0 66.4 23.5 168.1 156.4 59.8 46.2 262 -0.7 267 -0.6 0 0.0 0 0.0 7 25
266 266 VAL V t T + 0 0 83.5 -3.7 -173.0 118.2 64.2 69.6 0 0.0 281 -1.1 0 0.0 0 0.0 8 38
279 279 SER S T T 3 T + 0 0 -65.8 -38.9 -166.7 55.6 67.7 34.7 0 0.0 0 0.0 0 0.0 0 0.0 8 32
280 280 CYS C T e 3 TS+ 0 0 -88.8 16.7 180.0 148.1 72.5 78.4 0 0.0 307 -1.2 0 0.0 0 0.0 10 44
281 281 LYS K E E DK < T - 306 0 -57.0 129.7 -173.5 -173.8 24.9 109.4 278 -1.1 0 0.0 0 0.0 0 0.0 9 48
282 282 THR T E E DK - 305 0 -134.5 135.5 179.1 -111.8 27.1 166.1 305 -2.7 305 -1.7 0 0.0 0 0.0 11 54
283 283 ALA A E E DK - 304 0 -70.3 129.8 -179.6 -147.0 25.9 117.5 0 0.0 320 -2.6 0 0.0 285 -0.6 10 42
284 284 LEU L E E DL - 319 0 -101.1 110.7 -179.4 -174.9 14.2 156.4 303 -2.2 0 0.0 0 0.0 0 0.0 13 43
285 285 CYS C E E D* - 0 0 -75.4 -36.7 175.1 -12.1 69.3 36.1 318 -3.3 0 0.0 283 -0.6 0 0.0 10 34
286 286 SER S E E DL S+ 318 0 -162.2 154.5 -176.9 67.2 92.6 161.2 318 -1.0 318 -2.0 0 0.0 0 0.0 8 33
287 287 GLY G S S S- 0 0 115.3 154.3 175.8 -84.0 75.2 112.4 0 0.0 289 -0.8 0 0.0 0 0.0 12 34
288 288 GLU E e - 0 0 -96.2 105.1 175.9 -152.4 45.3 155.1 0 0.0 313 -4.0 0 0.0 314 -1.7 9 35
289 289 ALA A E E EM - 312 0 -71.2 144.0 166.3 -137.7 11.1 122.5 287 -0.8 291 -0.8 0 0.0 0 0.0 13 49
290 290 ASP D E E EM - 311 0 -97.5 95.8 -176.0 -147.5 29.7 158.5 311 -2.5 311 -2.0 0 0.0 0 0.0 8 54
291 291 HIS H + 0 0 -72.3 134.9 -177.8 165.9 32.4 119.1 289 -0.8 0 0.0 0 0.0 0 0.0 11 49
292 292 ARG R + 0 0 -135.7 28.5 -177.1 100.2 46.7 91.6 0 0.0 0 0.0 0 0.0 0 0.0 10 50
293 293 ASP D - 0 0 -108.8 -170.5 -177.0 -137.9 63.6 115.0 0 0.0 0 0.0 0 0.0 0 0.0 13 48
294 294 MET M S S S+ 0 0 -127.2 -9.4 -172.4 61.2 89.7 67.2 275 -3.0 0 0.0 0 0.0 0 0.0 9 42
295 295 VAL V S S S+ 0 0 -102.6 -15.4 -179.0 83.3 82.2 51.6 0 0.0 297 -0.7 0 0.0 0 0.0 8 41
296 296 LEU L - 0 0 -94.2 113.4 170.2 -158.0 62.4 144.5 0 0.0 0 0.0 0 0.0 0 0.0 10 35
297 297 ARG R t > > T - 0 0 -87.7 150.8 -177.7 -91.2 41.0 135.2 295 -0.7 300 -2.9 0 0.0 301 -0.7 7 24
298 298 ASP D T T 4 3 TS+ 0 0 -26.2 -31.1 -173.3 69.9 119.6 55.4 0 0.0 0 0.0 0 0.0 0 0.0 6 18
299 299 ASP D T T 4 3 TS+ 0 0 -79.3 -18.5 166.3 29.1 109.3 43.0 0 0.0 0 0.0 0 0.0 0 0.0 6 16
300 300 GLU E T T > X TS+ 0 0 -108.8 0.3 -174.0 103.8 90.2 65.4 297 -2.9 303 -2.0 0 0.0 304 -1.5 8 27
301 301 LYS K T T < 3 TS+ 0 0 -64.2 -1.5 178.1 50.5 81.2 57.0 297 -0.7 0 0.0 0 0.0 0 0.0 11 35
302 302 GLY G T T 4 3 TS+ 0 0 -109.4 -7.4 -175.4 29.7 120.2 57.5 0 0.0 0 0.0 0 0.0 0 0.0 9 34
303 303 THR T T e 4 < TS+ 0 0 -132.3 -4.0 179.0 55.2 113.5 71.0 300 -2.0 284 -2.2 0 0.0 0 0.0 9 35
304 304 GLN Q E E DK > T - 281 0 -83.7 97.3 -173.7 -162.5 23.4 149.3 0 0.0 310 -2.0 0 0.0 309 -1.6 14 58
307 307 VAL V T e 4 3 TS+ 0 0 -60.7 -16.4 178.3 71.5 77.9 45.6 280 -1.2 258 -1.8 305 -1.0 257 -0.6 12 69
308 308 CYS C T T 4 3 TS+ 0 0 -71.0 -23.5 -176.0 3.8 120.2 39.9 0 0.0 0 0.0 0 0.0 0 0.0 13 64
309 309 VAL V T T 4 < TS+ 0 0 -132.9 -30.0 -171.0 90.6 104.5 51.1 306 -1.6 0 0.0 0 0.0 0 0.0 13 65
310 310 SER S t < T - 0 0 -85.2 154.5 177.0 -174.3 44.0 119.8 306 -2.0 0 0.0 0 0.0 0 0.0 14 71
311 311 ARG R E E EM - 290 0 -122.6 -150.7 -173.5 -77.9 28.7 98.2 290 -2.0 290 -2.5 0 0.0 0 0.0 11 63
312 312 ALA A E E EM - 289 0 -125.2 139.6 167.4 -172.6 15.7 163.2 0 0.0 0 0.0 0 0.0 0 0.0 13 51
313 313 LYS K S e S+ 0 0 -90.7 -32.6 166.6 59.7 86.7 44.8 288 -4.0 0 0.0 0 0.0 0 0.0 8 38
314 314 SER S S S S- 0 0 -78.7 171.5 -178.9 -112.1 98.8 112.2 288 -1.7 0 0.0 0 0.0 0 0.0 9 29
315 315 ALA A S e S+ 0 0 -78.7 -17.1 -175.5 29.4 98.3 49.7 0 0.0 239 -1.8 0 0.0 0 0.0 8 30
316 316 GLU E E E Dj - 239 0 -146.8 140.1 169.7 -163.5 61.3 176.5 0 0.0 0 0.0 0 0.0 0 0.0 10 35
317 317 LEU L E E Dj - 240 0 -116.9 153.9 176.5 -149.6 11.2 159.0 239 -2.2 241 -2.5 0 0.0 319 -0.5 16 49
318 318 VAL V E E DjL - 241 286 -124.2 113.6 -175.1 -163.4 17.5 171.5 286 -2.0 285 -3.3 0 0.0 286 -1.0 12 44
319 319 LEU L E E DjL - 242 284 -104.7 140.8 -179.8 -120.1 27.9 149.9 241 -2.8 243 -2.8 317 -0.5 321 -2.6 13 50
320 320 ASP D e 0 0 -75.4 64.2 175.3 999.9 999.9 118.7 283 -2.6 0 0.0 0 0.0 0 0.0 10 36
321 321 LEU L 0 0 -129.9 999.9 999.9 999.9 999.9 68.1 319 -2.6 0 0.0 0 0.0 0 0.0 8 37
2pia-.pdb
2PIA REDUCTASE PHTHALATE DIOXYGENASE REDUCTASE (E.C.1.18.1.) (PSEUDOMONAS $CEPACIA DB01)
author author
Kabs/Sand TTTTT EEEEEEEEEEEETTEEEEEEE TT TT EEEEE TTS EEEEE S TT SEEEEEEE TTS SHHHHHHHS TT EEEE Kabs/Sand
chirality -+++-+--+--++-+-++--+-----+--+-+----+--++-------+-+---+--++--+++++--+------++--+++++++++--++------- chirality
bends SSSS SSS SS SS SSS S SS S SSS SSSSSSSSS SS bends
turns TTTTTTT TTTT TTTT TTTT TTTT TTTT TTTT TTTTTTTTT TTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33< >33< >33< >33< >33< 3-turns
bridge-2 BB*BBBB*B CCCCCCC A B B bridge-2
bridge-1 AAAA BBBBBBB DDDDD DDDDD CCCCCCC AAAA bridge-1
sheets AAAAAAAAAAAA AAAAAAA BBBBB BBBBB AAAAAAA AAAA sheets
4-turns >444< >>>>X<<<< 4-turns
summary tTTTTTtEEEEEEEEEEEETeEEEEEEEeTTt tTTeEEEEEeTTteEEEEEe StTTt eEEEEEEEetTTt hHHHHHHHh tTTeEEEE summary
sequence TTPQEDGFLRLKIASKEKIARDIWSFELTDPQGAPLPPFEAGANLTVAVPNGSRRTYSLCNDSQERNRYVIAVKRDSNGRGGSISFIDDTSEGDAVEVSL sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand B S TT SEEEEEEEGGGHHHHHHHHHHHHHH SSEEEEEEEES GGG TTHHHHHSTTTTTTEEEEE TT TTS HHHHHSS TTEEEEEES Kabs/Sand
chirality --+++---++-+-------++++++++++++++++-++-+-----+---+++-+++++++-++++++-------+-+++--+++++++---++----++- chirality
bends S SS S SS SSSSSSSSSSSSS SS S SSS SS SSSSSSSSSSS S SSS SSSSSS SS S bends
turns TTTT TTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTT TTTTTTT TTTTTTT TTTT turns
5-turns 5-turns
3-turns >33< >>><<< >>333X33X33< >33X33< >33< 3-turns
bridge-2 ffffff ggggg hhhh bridge-2
bridge-1 A eeeeeee eeeeeee ggggg ffffff bridge-1
sheets CCCCCCC CCCCCCCC CCCCC CCCCCC sheets
4-turns >>>>XXXXXXXX<<<< >>>4<<44< >>>4<<< 4-turns
summary B S tTTteEEEEEEEeThHHHHHHHHHHHHHHhSSEEEEEEEESgGGGgThHHHHHhTTTTTeEEEEEeTTtTTt hHHHHHhS tTeEEEEEEe summary
sequence PRNEFPLDKRAKSFILVAGGIGITPMLSMARQLRAEGLRSFRLYYLTRDPEGTAFFDELTSDEWRSDVKIHHDHGDPTKAFDFWSVFEKSKPAQHVYCCG sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHHHHHHTTTS TT EEEE S EEEEETTT EEEE TTS HHHHHHHTT S SSSSS TTEEEEEES EE SS TTT Kabs/Sand
chirality -+++++++++++++--+++----------+------+-----++-+------++--+++++++-+-+-+++-+-++-+++-----+----++-++--+++ chirality
bends SSSSSSSSSS SSS SS S SSS SSS SSSSSSSS S SSSSS S SS SS SSS bends
turns TTTTTTTTTTTTTTTTTTT TTTTT TTTTTTTTTTTTTTT TTTT TTTT turns
5-turns >5555< 5-turns
3-turns >33< >3><3<>33< >33< >33< >33< >33X 3-turns
bridge-2 jjjj bridge-2
bridge-1 hhhh IIII IIII KKKL*L MM bridge-1
sheets CCCC DDDDD DDDD DDDDDD EE sheets
4-turns >>>>XXXX<<<< >444< >>>>X<<<< >44> 4-turns
summary hHHHHHHHHHHhTTttTTeEEEE S EEEEEeTTteEEEEtTTthHHHHHHHhTt S SSSSStTeEEEEEESeEE SS tTTT summary
sequence PQALMDTVRDMTGHWPSGTVHFESFGATNTNARENTPFTVRLSRSGTSFEIPANRSILEVLRDANVRVPSSCESGTCGSCKTALCSGEADHRDMVLRDDE sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand TTTEEETTT EESSSEEEE Kabs/Sand
chirality +++---+++---+-+---- chirality
bends SSS SSS SSS bends
turns TTTT TTTTT turns
5-turns 5-turns
3-turns 33< >33< 3-turns
bridge-2 LL bridge-2
bridge-1 KKK MM jjjj bridge-1
sheets DDD EE DDDD sheets
4-turns <44< >444< 4-turns
summary TTeEEEeTTtEEeSeEEEEe summary
sequence KGTQIMVCVSRAKSAELVLDL sequence
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