Secondary structure calculation program - copyright by David Keith Smith, 1989
1i1qA.pdb
1I1Q LYASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 512
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 5 LYS K 0 0 999.9 -53.1 179.6 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 25
2 A 6 PRO P - 0 0 -62.0 153.8 -179.8 -132.6 999.9 106.7 0 0.0 131 -3.2 0 0.0 4 -0.5 9 31
3 A 7 THR T B B a - 131 0 -117.6 122.5 179.7 -128.7 10.1 160.8 0 0.0 0 0.0 0 0.0 0 0.0 10 33
4 A 8 LEU L - 0 0 -64.7 137.3 179.6 -154.6 22.9 113.1 131 -2.8 0 0.0 2 -0.5 0 0.0 12 49
5 A 9 GLU E E E AA - 193 0 -120.3 127.8 -179.3 -147.4 2.1 165.8 193 -2.9 193 -3.0 0 0.0 7 -0.5 10 48
6 A 10 LEU L E E AA - 192 0 -98.2 126.1 177.4 -162.0 5.4 144.7 0 0.0 8 -0.5 0 0.0 0 0.0 9 49
7 A 11 LEU L E E AA + 191 0 -102.9 129.7 -178.3 171.0 25.2 155.2 191 -2.8 191 -2.6 5 -0.5 0 0.0 9 49
8 A 12 THR T E E AA + 190 0 -137.5 170.1 178.1 171.2 20.0 150.5 6 -0.5 0 0.0 0 0.0 0 0.0 9 42
9 A 13 CYS C E E AA - 189 0 -178.3 135.4 -179.7 -117.9 31.6 143.2 189 -1.3 189 -2.1 0 0.0 0 0.0 8 35
10 A 14 ASP D E E AA - 188 0 -83.1 132.9 -179.7 -177.5 35.7 130.2 0 0.0 0 0.0 0 0.0 0 0.0 8 33
11 A 15 ALA A E E AA - 187 0 -122.2 176.6 -179.4 -69.6 34.0 133.1 187 -3.5 187 -1.4 0 0.0 0 0.0 10 38
12 A 16 ALA A - 0 0 -67.5 150.6 179.3 -103.4 54.1 107.1 0 0.0 0 0.0 0 0.0 0 0.0 9 36
13 A 17 TYR Y - 0 0 -73.8 147.7 179.5 -156.6 29.4 115.8 0 0.0 0 0.0 0 0.0 0 0.0 9 38
14 A 18 ARG R - 0 0 -134.0 105.5 -178.8 -162.4 9.5 154.7 0 0.0 0 0.0 0 0.0 0 0.0 11 46
15 A 19 GLU E S S S+ 0 0 -56.5 -24.1 -178.3 54.5 83.5 46.2 0 0.0 0 0.0 0 0.0 0 0.0 5 42
16 A 20 ASN N h > > T + 0 0 -122.3 89.4 179.8 175.9 55.8 139.6 0 0.0 20 -1.7 0 0.0 19 -0.5 6 55
17 A 21 PRO P H H > 3 TS+ 0 0 -57.2 -31.4 -179.2 63.3 80.6 37.5 0 0.0 21 -2.4 0 0.0 0 0.0 10 67
18 A 22 THR T H H > 3 TS+ 0 0 -61.7 -45.4 -179.6 43.9 105.7 21.0 0 0.0 22 -1.7 0 0.0 0 0.0 9 63
19 A 23 ALA A H H > < TS+ 0 0 -66.7 -41.0 179.5 52.7 112.1 26.8 16 -0.5 23 -1.8 0 0.0 0 0.0 11 50
20 A 24 LEU L H H X TS+ 0 0 -61.6 -40.7 179.9 55.6 105.7 25.8 16 -1.7 24 -2.6 0 0.0 0 0.0 11 57
21 A 25 PHE F H H X >TS+ 0 0 -57.1 -50.7 -179.7 47.4 107.5 19.5 17 -2.4 25 -2.8 0 0.0 26 -0.9 11 60
22 A 26 HIS H H H X 5TS+ 0 0 -59.1 -35.3 -178.7 52.1 113.0 30.4 18 -1.7 26 -0.7 0 0.0 0 0.0 12 51
23 A 27 GLN Q H H < 5TS+ 0 0 -69.4 -45.8 -178.2 23.7 122.7 25.8 19 -1.8 0 0.0 0 0.0 0 0.0 10 41
24 A 28 VAL V H H < 5TS+ 0 0 -99.2 -15.5 -179.4 33.8 133.2 51.1 20 -2.6 0 0.0 0 0.0 0 0.0 9 50
25 A 29 CYS C H H < >5TS+ 0 0 -110.5 -27.2 179.7 165.4 75.4 46.6 21 -2.8 28 -2.4 0 0.0 0 0.0 9 48
26 A 30 GLY G T h < 3 T + 0 0 56.2 50.3 -178.0 177.5 67.8 17.4 0 0.0 41 -2.0 0 0.0 0 0.0 11 45
39 A 43 ILE I G G > T + 0 0 -60.3 -18.9 179.9 67.2 66.3 48.2 0 0.0 42 -0.6 0 0.0 0 0.0 10 41
40 A 44 ASP D G G 3 TS+ 0 0 -81.7 -2.8 -178.6 62.7 92.2 59.3 0 0.0 0 0.0 0 0.0 0 0.0 5 31
41 A 45 SER S G G < TS+ 0 0 -96.8 -13.5 -179.6 33.1 107.3 53.5 38 -2.0 0 0.0 0 0.0 0 0.0 8 29
42 A 46 LYS K g < T - 0 0 -145.2 154.5 179.2 -129.8 68.5 171.2 39 -0.6 0 0.0 0 0.0 0 0.0 8 32
43 A 47 ASP D S S S+ 0 0 -96.5 160.3 177.9 25.8 87.1 126.5 0 0.0 0 0.0 0 0.0 0 0.0 7 24
44 A 48 ASP D S S S+ 0 0 58.5 33.3 178.7 160.6 80.3 37.4 0 0.0 0 0.0 0 0.0 0 0.0 7 26
45 A 49 LEU L e + 0 0 -85.2 147.1 178.9 177.1 12.1 126.3 0 0.0 182 -1.3 0 0.0 183 -0.5 11 39
46 A 50 LYS K E E A D - 0 181 -147.8 155.7 178.7 -137.9 23.0 169.8 0 0.0 0 0.0 0 0.0 0 0.0 11 49
47 A 51 SER S E E A D - 0 180 -117.1 137.6 -178.2 -153.6 16.9 162.2 180 -2.4 180 -3.1 0 0.0 0 0.0 13 60
48 A 52 LEU L E E ACD - 34 179 -116.2 131.1 178.0 -169.2 7.2 159.3 34 -2.9 34 -3.1 0 0.0 50 -0.5 11 71
49 A 53 LEU L E E ACD - 33 178 -121.1 115.3 179.0 -158.9 10.0 164.9 178 -2.6 178 -2.5 0 0.0 51 -1.2 13 73
50 A 54 LEU L E E ACD + 32 177 -91.9 97.2 -176.3 170.1 22.8 143.3 32 -3.0 32 -1.6 48 -0.5 0 0.0 14 67
51 A 55 VAL V E E A * + 0 0 -79.9 -44.3 179.5 23.3 61.2 26.7 176 -1.3 0 0.0 49 -1.2 0 0.0 13 66
52 A 56 ASP D E E A D S- 0 176 -128.3 129.2 178.5 -150.3 70.7 173.9 176 -1.6 175 -3.3 0 0.0 176 -1.9 10 66
53 A 57 SER S E E A D - 0 174 -99.8 138.7 177.9 -167.2 9.2 145.2 0 0.0 0 0.0 0 0.0 0 0.0 14 63
54 A 58 ALA A E E A * S+ 0 0 -88.7 -31.4 -178.7 13.7 79.0 39.9 173 -3.3 69 -2.4 0 0.0 70 -0.8 14 60
55 A 59 LEU L E E AED - 68 173 -145.7 146.8 175.3 -147.9 60.2 173.2 173 -1.1 173 -2.2 0 0.0 57 -0.5 14 60
56 A 60 ARG R E E AED - 67 172 -115.1 123.6 -176.8 -167.5 22.6 171.2 67 -2.4 67 -2.5 0 0.0 58 -0.5 14 65
57 A 61 ILE I E E AED + 66 171 -120.3 116.9 -179.5 170.7 10.9 162.4 171 -3.5 171 -3.0 55 -0.5 0 0.0 13 66
58 A 62 THR T E E AED - 65 170 -125.8 152.2 -179.9 -159.2 13.7 155.7 65 -2.3 65 -3.0 56 -0.5 0 0.0 12 56
59 A 63 ALA A E E AED + 64 169 -131.5 144.8 177.4 174.5 11.8 166.7 169 -1.9 168 -2.2 0 0.0 169 -1.0 13 48
60 A 64 LEU L E E AE > T - 63 0 -148.7 115.3 -178.1 -40.8 67.9 154.5 63 -2.7 63 -2.0 0 0.0 0 0.0 10 47
61 A 65 GLY G T T 3 TS- 0 0 65.9 -129.5 -179.8 -22.0 125.0 117.6 0 0.0 0 0.0 0 0.0 0 0.0 7 48
62 A 66 ASP D T e 3 TS+ 0 0 -94.9 6.2 -178.1 94.4 120.6 68.4 0 0.0 101 -2.7 0 0.0 0 0.0 12 41
63 A 67 THR T E E AEF< T - 60 100 -108.3 133.4 178.6 -169.0 51.7 147.8 60 -2.0 60 -2.7 0 0.0 0 0.0 11 42
64 A 68 VAL V E E AEF - 59 99 -118.5 128.2 178.4 -157.2 7.6 165.5 99 -3.1 99 -3.1 0 0.0 0 0.0 13 52
65 A 69 THR T E E AEF - 58 98 -107.5 128.5 -179.7 -166.8 4.5 155.7 58 -3.0 58 -2.3 0 0.0 67 -0.6 11 52
66 A 70 ILE I E E AEF - 57 97 -117.4 116.6 -179.1 -175.4 7.0 164.1 97 -3.2 97 -2.3 0 0.0 0 0.0 11 62
67 A 71 GLN Q E E AEF - 56 96 -116.6 123.4 179.1 -143.1 15.6 162.6 56 -2.5 56 -2.4 65 -0.6 0 0.0 10 49
68 A 72 ALA A E E AE - 55 0 -83.6 141.9 179.8 -172.3 12.0 128.2 95 -3.2 0 0.0 0 0.0 0 0.0 12 45
69 A 73 LEU L S e S+ 0 0 -109.8 -6.7 179.0 22.7 70.6 62.3 54 -2.4 0 0.0 0 0.0 0 0.0 11 44
70 A 74 SER S S h > TS- 0 0 -150.3 167.9 179.1 -106.2 81.8 161.1 54 -0.8 74 -2.5 0 0.0 0 0.0 8 41
71 A 75 ASP D H H > TS+ 0 0 -68.2 -29.3 178.5 58.7 120.0 35.9 0 0.0 75 -1.3 0 0.0 0 0.0 8 39
72 A 76 ASN N H H 4 > TS+ 0 0 -63.3 -49.1 179.4 40.9 110.9 16.1 0 0.0 75 -0.5 0 0.0 0 0.0 12 52
73 A 77 GLY G H H 4 > TS+ 0 0 -64.9 -41.8 -179.5 58.3 110.3 24.5 0 0.0 76 -1.7 0 0.0 0 0.0 13 57
74 A 78 ALA A H H < > TS+ 0 0 -59.9 -25.6 -179.0 72.4 90.6 41.3 70 -2.5 77 -1.3 0 0.0 0 0.0 13 46
75 A 79 SER S T h X < TS+ 0 0 -65.7 -18.0 179.5 61.1 89.3 46.3 71 -1.3 79 -0.5 72 -0.5 0 0.0 10 49
76 A 80 LEU L H H > < TS+ 0 0 -80.9 -19.5 -177.9 73.4 89.0 46.3 73 -1.7 80 -1.5 0 0.0 0 0.0 12 59
77 A 81 LEU L H H > < TS+ 0 0 -63.1 -50.7 179.8 47.9 93.1 21.7 74 -1.3 81 -1.9 0 0.0 0 0.0 11 48
78 A 82 PRO P H H > TS+ 0 0 -59.4 -33.6 -179.9 52.6 112.6 29.6 0 0.0 82 -0.9 0 0.0 0 0.0 7 38
79 A 83 LEU L H H < TS+ 0 0 -69.2 -33.9 179.4 53.2 106.3 32.9 75 -0.5 0 0.0 0 0.0 0 0.0 9 38
80 A 84 LEU L H H X > TS+ 0 0 -69.2 -35.3 -178.9 66.6 97.5 31.2 76 -1.5 83 -1.6 0 0.0 84 -0.7 11 48
81 A 85 ASP D H H < 3 TS+ 0 0 -55.0 -40.5 -179.1 41.5 105.0 30.2 77 -1.9 0 0.0 0 0.0 0 0.0 8 39
82 A 86 THR T T h < 3 TS+ 0 0 -91.0 5.8 -179.6 59.9 109.7 68.5 78 -0.9 0 0.0 0 0.0 0 0.0 6 29
83 A 87 ALA A T T 4 < TS+ 0 0 -109.2 -5.1 -178.5 120.2 74.4 61.8 80 -1.6 0 0.0 0 0.0 0 0.0 8 31
84 A 88 LEU L t < T - 0 0 -66.6 136.9 179.6 -125.9 60.9 110.3 80 -0.7 0 0.0 0 0.0 0 0.0 8 37
85 A 89 PRO P t > T - 0 0 -79.9 154.8 179.9 -80.8 40.1 117.1 0 0.0 88 -1.8 0 0.0 0 0.0 5 30
86 A 90 ALA A T T 3 TS+ 0 0 -53.6 140.7 179.5 32.0 115.8 102.3 0 0.0 0 0.0 0 0.0 0 0.0 4 22
87 A 91 GLY G T T 3 TS+ 0 0 98.7 -23.5 179.7 114.8 86.5 83.6 0 0.0 89 -0.6 0 0.0 0 0.0 6 26
88 A 92 VAL V t < T - 0 0 -87.7 123.2 -180.0 -143.1 57.7 137.3 85 -1.8 0 0.0 0 0.0 0 0.0 10 35
89 A 93 GLU E E E AG - 100 0 -80.5 153.3 -178.4 -160.3 14.5 119.2 100 -2.1 100 -1.5 87 -0.6 0 0.0 8 33
90 A 94 ASN N E E AG - 99 0 -145.1 118.6 179.2 -170.8 8.3 159.3 0 0.0 0 0.0 0 0.0 0 0.0 9 36
91 A 95 ASP D E E AG - 98 0 -106.4 146.3 -179.3 -133.2 19.0 145.5 98 -2.6 98 -1.8 0 0.0 0 0.0 7 27
92 A 96 VAL V E E AG + 97 0 -104.9 131.3 178.0 171.2 26.1 148.4 0 0.0 0 0.0 0 0.0 0 0.0 7 28
93 A 97 LEU L E E AG > T - 96 0 -125.1 167.7 179.4 -76.4 52.9 142.1 96 -2.4 96 -1.6 0 0.0 95 -0.5 7 27
94 A 98 PRO P T T 3 TS- 0 0 -70.0 120.6 179.9 -11.1 119.5 126.5 0 0.0 0 0.0 0 0.0 0 0.0 4 24
95 A 99 ALA A T e 3 TS+ 0 0 59.5 35.0 -179.9 74.7 131.3 33.6 93 -0.5 68 -3.2 0 0.0 0 0.0 9 31
96 A 100 GLY G E E AFG< T - 67 93 -165.6 168.4 178.8 -147.9 59.4 172.4 93 -1.6 93 -2.4 0 0.0 0 0.0 12 41
97 A 101 ARG R E E AFG - 66 92 -142.6 153.1 177.5 -149.4 8.5 166.9 66 -2.3 66 -3.2 0 0.0 0 0.0 12 44
98 A 102 VAL V E E AFG - 65 91 -127.1 119.8 179.7 -164.2 15.9 172.9 91 -1.8 91 -2.6 0 0.0 0 0.0 13 44
99 A 103 LEU L E E AFG - 64 90 -107.7 136.8 178.7 -165.2 5.2 152.4 64 -3.1 64 -3.1 0 0.0 101 -0.5 11 46
100 A 104 ARG R E E AFG - 63 89 -121.8 115.0 -179.0 -148.3 14.3 166.7 89 -1.5 89 -2.1 0 0.0 0 0.0 10 40
101 A 105 PHE F e - 0 0 -87.3 143.3 -179.5 -111.6 19.5 127.9 62 -2.7 0 0.0 99 -0.5 0 0.0 12 39
102 A 106 PRO P - 0 0 -71.1 149.1 179.7 -97.9 35.9 109.8 0 0.0 0 0.0 0 0.0 0 0.0 9 32
103 A 107 PRO P - 0 0 -64.8 151.6 -179.2 -110.8 42.6 106.9 0 0.0 0 0.0 0 0.0 0 0.0 5 33
104 A 108 VAL V - 0 0 -90.0 141.8 178.5 -107.2 27.6 130.7 0 0.0 0 0.0 0 0.0 0 0.0 7 32
105 A 109 SER S t > T - 0 0 -63.2 130.5 -179.8 -142.8 22.0 115.9 0 0.0 108 -1.0 0 0.0 0 0.0 5 21
106 A 110 PRO P T T 3 TS+ 0 0 -82.1 16.7 -179.5 72.5 89.9 76.2 0 0.0 0 0.0 0 0.0 0 0.0 4 20
107 A 111 LEU L T T 3 T + 0 0 -111.0 5.4 -179.6 113.6 68.7 71.1 0 0.0 0 0.0 0 0.0 0 0.0 4 13
108 A 112 LEU L t < T - 0 0 -77.5 153.6 177.6 -114.2 69.5 114.3 105 -1.0 0 0.0 0 0.0 0 0.0 7 16
109 A 113 ASP D h > T - 0 0 -79.0 163.2 -178.0 -101.4 37.5 115.8 0 0.0 113 -2.4 0 0.0 0 0.0 6 14
110 A 114 GLU E H H > TS+ 0 0 -59.3 -31.2 179.0 51.8 120.5 37.8 0 0.0 114 -0.8 0 0.0 0 0.0 6 25
111 A 115 ASN N H H > > TS+ 0 0 -71.0 -44.8 -179.8 43.9 113.5 18.8 0 0.0 114 -0.7 0 0.0 115 -0.6 7 34
112 A 116 ALA A H H 4 > TS+ 0 0 -65.7 -38.4 -179.2 62.0 106.0 29.3 0 0.0 115 -1.1 0 0.0 0 0.0 8 24
113 A 117 ARG R H H < > TS+ 0 0 -60.7 -25.4 180.0 60.3 96.1 42.4 109 -2.4 116 -0.7 0 0.0 0 0.0 9 32
114 A 118 LEU L H H < < TS+ 0 0 -73.5 -27.5 -179.3 46.6 106.4 37.8 110 -0.8 0 0.0 111 -0.7 0 0.0 9 42
115 A 119 CYS C T h < < TS+ 0 0 -96.4 7.4 179.8 123.1 86.7 70.6 112 -1.1 0 0.0 111 -0.6 0 0.0 7 41
116 A 120 SER S S t < TS- 0 0 -68.5 149.9 179.9 -86.8 77.1 109.8 113 -0.7 0 0.0 0 0.0 0 0.0 7 38
117 A 121 LEU L + 0 0 -56.0 141.0 -179.7 150.3 65.6 104.9 0 0.0 0 0.0 0 0.0 0 0.0 9 43
118 A 122 SER S t > T - 0 0 -160.8 178.6 179.8 -76.0 63.4 161.5 0 0.0 121 -1.9 0 0.0 0 0.0 8 51
119 A 123 VAL V T T > TS+ 0 0 -60.3 -17.9 179.1 71.0 119.9 44.5 0 0.0 122 -1.1 0 0.0 0 0.0 10 57
120 A 124 PHE F T h > > TS+ 0 0 -68.5 -26.6 -178.7 70.9 82.5 38.3 0 0.0 123 -1.3 0 0.0 124 -0.9 8 69
121 A 125 ASP D H H > < TS+ 0 0 -65.9 -15.8 178.1 78.5 77.0 48.7 118 -1.9 125 -2.8 0 0.0 0 0.0 8 61
122 A 126 ALA A H H > < TS+ 0 0 -57.4 -40.3 -179.4 46.2 97.6 24.6 119 -1.1 126 -1.7 0 0.0 0 0.0 8 65
123 A 127 PHE F H H > < TS+ 0 0 -69.1 -43.6 179.8 50.6 110.7 25.1 120 -1.3 127 -2.0 0 0.0 0 0.0 7 67
124 A 128 ARG R H H X TS+ 0 0 -62.5 -37.9 -179.6 52.7 109.2 27.5 120 -0.9 128 -1.6 0 0.0 0 0.0 8 53
125 A 129 LEU L H H X TS+ 0 0 -65.6 -41.9 179.3 48.5 108.6 25.6 121 -2.8 129 -0.6 0 0.0 0 0.0 11 48
126 A 130 LEU L H H < > TS+ 0 0 -65.3 -38.2 -179.6 52.8 110.3 27.0 122 -1.7 129 -0.7 0 0.0 0 0.0 10 64
127 A 131 GLN Q H H < > TS+ 0 0 -66.6 -31.9 -178.2 54.3 106.4 34.1 123 -2.0 130 -0.7 0 0.0 0 0.0 9 58
128 A 132 GLY G H H < 3 TS+ 0 0 -82.6 -9.1 -178.9 72.1 89.9 55.3 124 -1.6 0 0.0 0 0.0 0 0.0 7 40
129 A 133 VAL V T h < < TS+ 0 0 -85.3 -3.4 179.1 43.1 100.2 59.2 126 -0.7 0 0.0 125 -0.6 0 0.0 12 38
130 A 134 VAL V S t < TS- 0 0 -141.2 154.5 178.2 -114.2 80.9 168.1 127 -0.7 0 0.0 0 0.0 0 0.0 11 41
131 A 135 ASN N B B a - 3 0 -85.6 129.9 -178.7 -152.6 36.3 137.9 2 -3.2 4 -2.8 0 0.0 0 0.0 9 34
132 A 136 ILE I - 0 0 -109.5 142.7 179.6 -106.9 19.8 147.3 0 0.0 0 0.0 0 0.0 0 0.0 10 36
133 A 137 PRO P t > T - 0 0 -65.2 131.2 -179.2 -150.7 21.0 116.6 0 0.0 136 -0.9 0 0.0 0 0.0 8 32
134 A 138 THR T T T 3 TS+ 0 0 -76.5 -19.2 -178.9 64.4 90.7 45.9 0 0.0 0 0.0 0 0.0 0 0.0 6 25
135 A 139 GLN Q T T 3 TS+ 0 0 -84.8 0.9 -179.3 73.6 91.8 63.6 0 0.0 137 -0.5 0 0.0 0 0.0 4 25
136 A 140 GLU E t X T - 0 0 -124.2 110.9 -179.4 -172.0 54.4 156.7 133 -0.9 139 -1.1 0 0.0 0 0.0 7 37
137 A 141 ARG R T T 3 TS+ 0 0 -62.3 -41.5 -178.8 38.4 92.8 28.5 135 -0.5 455 -0.6 0 0.0 0 0.0 10 43
138 A 142 GLU E T T 3 TS+ 0 0 -100.3 23.5 -179.7 118.7 77.8 85.1 0 0.0 0 0.0 0 0.0 0 0.0 8 57
139 A 143 ALA A S t < TS+ 0 0 -54.3 -47.2 178.3 25.9 88.3 26.0 136 -1.1 141 -0.6 0 0.0 0 0.0 12 53
140 A 144 MET M S e S- 0 0 -122.7 103.9 -175.0 -175.8 87.9 160.5 0 0.0 454 -1.8 0 0.0 0 0.0 13 63
141 A 145 PHE F E E AH - 453 0 -111.7 124.4 177.6 -171.4 14.7 155.2 139 -0.6 174 -2.9 0 0.0 143 -0.5 11 70
142 A 146 PHE F E E AHI + 452 173 -112.9 123.3 179.7 177.6 12.8 163.4 452 -2.6 452 -2.0 0 0.0 0 0.0 11 69
143 A 147 GLY G E E AHI + 451 172 -127.5 141.2 -179.4 74.8 26.3 167.4 172 -2.0 172 -2.7 141 -0.5 0 0.0 14 69
144 A 148 GLY G E E AHI - 450 171 165.7 -152.7 -175.4 -38.0 65.0 169.6 450 -2.8 450 -2.3 0 0.0 0 0.0 13 74
145 A 149 LEU L E E AHI - 449 170 -125.2 132.7 174.9 -162.7 18.3 160.9 170 -2.8 170 -2.5 0 0.0 147 -0.7 12 76
146 A 150 PHE F E E AHI - 448 169 -105.1 110.8 -179.4 -139.8 34.7 163.3 448 -3.0 448 -2.7 0 0.0 0 0.0 12 68
147 A 151 ALA A e > T - 0 0 -72.5 157.0 178.2 -117.8 15.2 108.8 168 -2.1 150 -1.4 145 -0.7 0 0.0 17 66
148 A 152 TYR Y G G > TS+ 0 0 -56.5 -43.6 -176.8 62.3 112.4 23.6 443 -2.8 151 -1.6 0 0.0 0 0.0 14 76
149 A 153 ASP D G G > TS+ 0 0 -64.5 -8.9 178.3 86.9 76.7 57.4 443 -0.5 152 -1.1 0 0.0 0 0.0 10 62
150 A 154 LEU L G G X TS+ 0 0 -59.9 -30.7 -178.4 67.8 78.5 34.2 147 -1.4 153 -1.6 0 0.0 0 0.0 12 63
151 A 155 VAL V G G > X TS+ 0 0 -60.7 -31.8 -179.1 76.1 80.0 35.2 148 -1.6 154 -3.0 0 0.0 155 -1.5 9 58
152 A 156 ALA A G G 4 < TS+ 0 0 -55.8 -16.0 179.8 60.7 88.7 48.7 149 -1.1 0 0.0 0 0.0 0 0.0 10 53
153 A 157 GLY G G G 4 < TS+ 0 0 -92.0 1.7 -178.7 33.2 113.7 63.6 150 -1.6 0 0.0 0 0.0 0 0.0 8 50
154 A 158 PHE F T g 4 < TS+ 0 0 -130.7 -12.9 178.2 42.1 119.3 59.8 151 -3.0 0 0.0 0 0.0 0 0.0 6 54
155 A 159 GLU E S t < TS- 0 0 -134.9 153.5 -178.3 -90.9 96.0 163.0 151 -1.5 157 -1.4 0 0.0 0 0.0 7 40
156 A 160 ALA A + 0 0 -70.3 90.3 178.6 145.5 65.8 118.4 0 0.0 0 0.0 0 0.0 0 0.0 8 29
157 A 161 LEU L - 0 0 -125.3 150.1 179.6 -99.5 53.7 158.0 155 -1.4 0 0.0 0 0.0 0 0.0 8 36
158 A 162 PRO P - 0 0 -64.9 148.7 179.1 -130.7 28.1 110.0 0 0.0 160 -0.9 0 0.0 0 0.0 7 30
159 A 163 HIS H + 0 0 -101.3 66.7 -179.7 179.5 39.7 122.8 0 0.0 0 0.0 0 0.0 0 0.0 5 33
160 A 164 LEU L - 0 0 -61.9 167.2 -179.3 -76.7 34.7 92.4 158 -0.9 0 0.0 0 0.0 0 0.0 8 33
161 A 165 GLU E - 0 0 -63.6 162.8 -179.9 -108.4 48.2 96.5 0 0.0 441 -2.1 0 0.0 0 0.0 7 27
162 A 166 ALA A - 0 0 -68.3 -145.6 -179.7 -179.4 27.3 63.3 0 0.0 0 0.0 0 0.0 0 0.0 7 33
163 A 167 GLY G S S S+ 0 0 163.9 -18.1 179.4 34.2 70.3 83.8 0 0.0 0 0.0 0 0.0 0 0.0 7 37
164 A 168 ASN N S S S- 0 0 -147.9 167.9 -179.4 -110.6 82.3 156.9 0 0.0 0 0.0 0 0.0 0 0.0 7 44
165 A 169 ASN N S S S+ 0 0 -91.8 18.8 179.7 126.5 70.9 81.2 0 0.0 0 0.0 0 0.0 0 0.0 9 43
166 A 170 CYS C - 0 0 -80.7 123.7 179.1 -146.6 50.3 131.6 0 0.0 0 0.0 0 0.0 0 0.0 11 55
167 A 171 PRO P - 0 0 -76.1 -179.3 -179.9 -91.6 36.5 99.2 0 0.0 0 0.0 0 0.0 0 0.0 10 55
168 A 172 ASP D S e S- 0 0 -65.2 -34.2 172.2 -3.3 109.9 33.9 59 -2.2 147 -2.1 0 0.0 0 0.0 14 59
169 A 173 TYR Y E E ADI - 59 146 -153.1 153.9 -178.5 -169.0 62.5 166.7 59 -1.0 59 -1.9 0 0.0 0 0.0 14 69
170 A 174 CYS C E E ADI + 58 145 -149.3 108.3 -178.8 166.4 17.8 148.5 145 -2.5 145 -2.8 0 0.0 0 0.0 14 65
171 A 175 PHE F E E ADI - 57 144 -127.5 153.7 179.0 -145.1 23.2 155.4 57 -3.0 57 -3.5 0 0.0 0 0.0 11 74
172 A 176 TYR Y E E ADI - 56 143 -117.3 136.7 176.6 -141.0 11.6 159.7 143 -2.7 143 -2.0 0 0.0 174 -0.7 13 70
173 A 177 LEU L E E ADI - 55 142 -93.5 121.5 -178.0 -123.1 35.5 151.6 55 -2.2 54 -3.3 0 0.0 55 -1.1 13 70
174 A 178 ALA A E E AD + 53 0 -70.9 138.7 176.0 173.2 36.3 114.8 141 -2.9 0 0.0 172 -0.7 0 0.0 16 70
175 A 179 GLU E E E A* S+ 0 0 -104.3 -45.8 177.9 21.2 82.7 44.1 52 -3.3 192 -2.7 0 0.0 0 0.0 13 66
176 A 180 THR T E E ADJ S+ 52 191 -128.3 126.8 -177.9 178.4 74.6 173.4 52 -1.9 52 -1.6 0 0.0 51 -1.3 12 67
177 A 181 LEU L E E ADJ - 50 190 -131.4 138.3 177.5 -156.9 14.9 169.0 190 -2.8 190 -2.8 0 0.0 0 0.0 13 66
178 A 182 MET M E E ADJ - 49 189 -115.5 129.0 179.6 -162.4 7.7 165.6 49 -2.5 49 -2.6 0 0.0 180 -0.6 12 70
179 A 183 VAL V E E ADJ - 48 188 -115.4 115.7 179.2 -161.4 1.8 161.6 188 -3.1 188 -2.8 0 0.0 181 -0.7 11 62
180 A 184 ILE I E E ADJ - 47 187 -98.3 111.5 179.9 -156.2 6.6 150.9 47 -3.1 47 -2.4 178 -0.6 182 -1.0 14 49
181 A 185 ASP D E E >ADJ >T - 46 186 -90.7 102.3 -179.0 -171.6 8.3 140.8 186 -2.5 186 -1.4 179 -0.7 185 -1.0 12 40
182 A 186 HIS H T e 4 5TS+ 0 0 -69.3 -9.7 179.5 54.7 83.5 53.8 45 -1.3 0 0.0 180 -1.0 0 0.0 12 37
183 A 187 GLN Q T T 4 5TS+ 0 0 -85.4 -61.7 179.8 27.5 118.8 19.9 45 -0.5 0 0.0 0 0.0 0 0.0 9 29
184 A 188 LYS K T T 4 5TS- 0 0 -79.7 -0.5 -179.8 -129.5 105.4 63.3 0 0.0 0 0.0 0 0.0 0 0.0 5 23
185 A 189 LYS K T T < 5T + 0 0 48.3 62.7 179.8 120.7 63.9 18.2 181 -1.0 0 0.0 0 0.0 0 0.0 9 30
186 A 190 SER S E E A J T - 0 0 -163.5 107.1 -179.7 -163.4 35.2 136.4 0 0.0 201 -3.0 0 0.0 0 0.0 7 28
198 A 202 ASP D H H > TS+ 0 0 -59.6 -41.0 -179.6 53.3 95.1 27.1 0 0.0 202 -2.3 0 0.0 0 0.0 6 22
199 A 203 ARG R H H > TS+ 0 0 -60.1 -52.8 179.9 38.5 115.2 16.1 0 0.0 203 -2.0 0 0.0 0 0.0 6 23
200 A 204 GLU E H H > TS+ 0 0 -66.7 -38.1 179.0 55.1 114.0 28.5 0 0.0 204 -3.0 0 0.0 0 0.0 10 35
201 A 205 LYS K H H X TS+ 0 0 -62.4 -36.3 179.3 46.0 111.2 28.1 197 -3.0 205 -1.7 0 0.0 0 0.0 10 33
202 A 206 GLN Q H H X TS+ 0 0 -73.8 -36.0 179.4 49.6 112.9 30.0 198 -2.3 206 -1.7 0 0.0 0 0.0 8 29
203 A 207 ARG R H H X TS+ 0 0 -68.1 -44.5 -179.5 45.9 112.9 22.4 199 -2.0 207 -1.6 0 0.0 0 0.0 8 34
204 A 208 LEU L H H X TS+ 0 0 -66.3 -38.2 179.1 56.7 108.4 27.9 200 -3.0 208 -2.6 0 0.0 0 0.0 9 43
205 A 209 ASN N H H X TS+ 0 0 -58.7 -44.4 179.5 45.2 109.7 22.0 201 -1.7 209 -2.1 0 0.0 0 0.0 9 34
206 A 210 ALA A H H X TS+ 0 0 -67.9 -31.8 179.7 56.6 109.7 33.9 202 -1.7 210 -2.7 0 0.0 0 0.0 8 27
207 A 211 ARG R H H X TS+ 0 0 -64.9 -45.4 179.0 47.8 107.3 22.3 203 -1.6 211 -2.5 0 0.0 0 0.0 8 42
208 A 212 LEU L H H X TS+ 0 0 -60.1 -48.0 179.9 48.6 112.7 20.7 204 -2.6 212 -2.5 0 0.0 0 0.0 13 42
209 A 213 ALA A H H X TS+ 0 0 -58.6 -46.8 179.8 49.7 111.7 21.3 205 -2.1 213 -1.9 0 0.0 0 0.0 8 32
210 A 214 TYR Y H H X TS+ 0 0 -59.2 -42.9 -179.6 49.8 110.8 25.6 206 -2.7 214 -0.9 0 0.0 0 0.0 8 34
211 A 215 LEU L H H X > TS+ 0 0 -65.6 -38.4 179.0 57.2 105.3 27.8 207 -2.5 215 -1.5 0 0.0 214 -0.6 9 47
212 A 216 SER S H H X > TS+ 0 0 -56.5 -49.3 -179.9 51.9 104.5 19.1 208 -2.5 215 -0.6 0 0.0 216 -0.5 10 41
213 A 217 GLN Q H H X 3 TS+ 0 0 -59.3 -25.3 179.5 58.4 104.8 41.5 209 -1.9 217 -1.5 0 0.0 0 0.0 8 27
214 A 218 GLN Q H H < < TS+ 0 0 -73.5 -36.9 179.6 63.4 93.5 30.3 210 -0.9 0 0.0 211 -0.6 0 0.0 10 36
215 A 219 LEU L H H < < TS+ 0 0 -60.8 -15.4 179.7 49.3 106.7 47.6 211 -1.5 0 0.0 212 -0.6 0 0.0 12 42
216 A 220 THR T H H < TS+ 0 0 -86.1 -64.6 -179.7 75.1 93.4 19.5 212 -0.5 0 0.0 0 0.0 0 0.0 7 29
217 A 221 GLN Q S h < TS- 0 0 -49.7 140.6 179.6 -102.4 95.1 98.0 213 -1.5 0 0.0 0 0.0 0 0.0 6 24
218 A 222 PRO P - 0 0 -64.4 158.2 180.0 -105.2 39.6 105.7 0 0.0 0 0.0 0 0.0 0 0.0 6 24
219 A 223 ALA A - 0 0 -88.6 136.9 179.9 -120.5 32.8 133.8 0 0.0 0 0.0 0 0.0 0 0.0 8 28
220 A 224 PRO P - 0 0 -71.7 158.0 179.9 -89.1 37.0 107.2 0 0.0 0 0.0 0 0.0 0 0.0 7 26
221 A 225 PRO P - 0 0 -66.8 151.4 180.0 -98.9 47.5 107.9 0 0.0 0 0.0 0 0.0 0 0.0 5 29
222 A 226 LEU L - 0 0 -74.4 130.7 179.9 -116.9 38.5 122.9 0 0.0 0 0.0 0 0.0 0 0.0 8 35
223 A 227 PRO P - 0 0 -69.0 135.0 -179.3 -166.3 32.0 117.0 0 0.0 0 0.0 0 0.0 0 0.0 6 32
224 A 228 VAL V - 0 0 -132.2 123.6 178.8 -160.5 16.4 166.9 0 0.0 0 0.0 0 0.0 0 0.0 9 33
225 A 229 THR T - 0 0 -100.5 101.5 -179.8 -135.7 28.2 148.4 0 0.0 0 0.0 0 0.0 0 0.0 7 27
226 A 230 PRO P - 0 0 -58.4 142.1 179.7 -176.6 22.7 103.2 0 0.0 0 0.0 0 0.0 0 0.0 7 28
227 A 231 VAL V t > T + 0 0 -141.1 69.8 -179.9 165.6 11.4 124.2 510 -1.7 230 -1.6 0 0.0 0 0.0 9 31
228 A 232 PRO P T T 3 TS+ 0 0 -55.9 -37.9 -179.4 59.3 75.3 34.9 0 0.0 0 0.0 0 0.0 0 0.0 7 23
229 A 233 ASP D T T 3 TS+ 0 0 -78.3 13.4 -179.7 148.7 78.4 73.7 0 0.0 0 0.0 0 0.0 0 0.0 5 21
230 A 234 MET M t < T - 0 0 -52.5 125.2 179.5 -175.4 24.2 104.2 227 -1.6 0 0.0 0 0.0 0 0.0 9 32
231 A 235 ARG R - 0 0 -130.5 131.9 -179.7 -130.4 20.1 173.4 0 0.0 0 0.0 0 0.0 0 0.0 6 31
232 A 236 CYS C - 0 0 -81.6 142.9 -178.8 -164.0 22.1 124.2 0 0.0 0 0.0 0 0.0 0 0.0 7 38
233 A 237 GLU E E E AK - 267 0 -131.6 133.2 179.6 -155.0 4.9 172.0 267 -2.7 267 -3.2 0 0.0 0 0.0 7 32
234 A 238 CYS C E E AK - 266 0 -106.9 149.3 -179.1 -143.9 15.0 143.4 0 0.0 0 0.0 0 0.0 0 0.0 9 36
235 A 239 ASN N S e S+ 0 0 -87.1 -3.0 -177.6 29.0 86.8 61.8 265 -2.1 0 0.0 0 0.0 0 0.0 7 37
236 A 240 GLN Q S S S- 0 0 -161.2 136.3 -179.6 -120.3 78.5 162.3 0 0.0 0 0.0 0 0.0 0 0.0 8 35
237 A 241 SER S h > T - 0 0 -73.8 159.1 179.5 -110.6 33.4 108.3 0 0.0 241 -2.3 0 0.0 0 0.0 7 33
238 A 242 ASP D H H > TS+ 0 0 -56.9 -35.4 -179.7 53.9 120.3 31.8 0 0.0 242 -2.5 0 0.0 0 0.0 9 32
239 A 243 ASP D H H > TS+ 0 0 -67.9 -42.1 179.3 48.1 107.2 26.1 0 0.0 243 -1.5 0 0.0 0 0.0 7 26
240 A 244 ALA A H H > TS+ 0 0 -65.4 -39.3 179.6 48.6 113.6 25.9 0 0.0 244 -1.7 0 0.0 0 0.0 8 30
241 A 245 PHE F H H X TS+ 0 0 -65.3 -45.1 179.8 55.9 106.5 21.7 237 -2.3 245 -2.2 0 0.0 0 0.0 12 44
242 A 246 GLY G H H X TS+ 0 0 -55.8 -34.1 179.9 52.1 106.4 32.7 238 -2.5 246 -2.2 0 0.0 0 0.0 12 40
243 A 247 ALA A H H X TS+ 0 0 -69.3 -42.2 179.2 53.4 105.2 26.0 239 -1.5 247 -2.5 0 0.0 0 0.0 9 34
244 A 248 VAL V H H X TS+ 0 0 -59.4 -37.8 179.9 50.6 109.8 27.1 240 -1.7 248 -1.7 0 0.0 0 0.0 9 47
245 A 249 VAL V H H X TS+ 0 0 -65.6 -48.4 -179.9 50.9 107.8 19.9 241 -2.2 249 -2.6 0 0.0 0 0.0 11 50
246 A 250 ARG R H H X TS+ 0 0 -54.9 -50.2 -179.6 48.9 110.7 20.4 242 -2.2 250 -1.3 0 0.0 0 0.0 9 40
247 A 251 GLN Q H H X TS+ 0 0 -59.4 -36.9 179.2 49.7 111.9 30.3 243 -2.5 251 -0.9 0 0.0 0 0.0 8 40
248 A 252 LEU L H H X > TS+ 0 0 -69.9 -38.4 179.6 56.3 105.0 28.6 244 -1.7 252 -1.5 0 0.0 251 -0.5 11 49
249 A 253 GLN Q H H X 3 TS+ 0 0 -64.2 -25.2 178.6 59.9 100.8 38.3 245 -2.6 253 -2.7 0 0.0 0 0.0 11 39
250 A 254 LYS K H H X 3 TS+ 0 0 -69.1 -34.6 179.1 49.8 103.8 30.4 246 -1.3 254 -1.8 0 0.0 0 0.0 8 30
251 A 255 ALA A H H < <>TS+ 0 0 -71.0 -32.2 179.8 50.9 110.6 33.1 247 -0.9 256 -2.8 248 -0.5 257 -0.6 10 38
252 A 256 ILE I H H < >5TS+ 0 0 -70.6 -47.3 178.6 47.8 109.5 20.1 248 -1.5 255 -2.0 0 0.0 0 0.0 13 36
253 A 257 ARG R H H < 35TS+ 0 0 -59.8 -36.1 179.3 57.3 108.0 27.7 249 -2.7 0 0.0 0 0.0 0 0.0 8 24
254 A 258 ALA A T h < 35TS- 0 0 -71.1 -5.3 179.5 -120.1 117.8 57.8 250 -1.8 0 0.0 0 0.0 0 0.0 6 22
255 A 259 GLY G T T <5TS+ 0 0 70.2 33.9 179.3 123.0 78.8 33.2 252 -2.0 0 0.0 0 0.0 0 0.0 7 24
256 A 260 GLU E S t > T + 0 0 -122.9 82.4 -179.8 174.6 65.0 135.3 0 0.0 276 -1.5 0 0.0 275 -0.6 11 54
273 A 277 PRO P H H > 3 TS+ 0 0 -52.8 -41.6 -178.7 56.2 78.9 32.3 0 0.0 277 -2.4 0 0.0 0 0.0 11 67
274 A 278 LEU L H H > 3 TS+ 0 0 -63.6 -37.8 179.5 50.7 105.2 29.1 0 0.0 278 -2.2 0 0.0 0 0.0 8 67
275 A 279 ALA A H H > < TS+ 0 0 -66.8 -35.1 179.2 49.1 111.8 28.9 272 -0.6 279 -1.6 0 0.0 0 0.0 12 57
276 A 280 ALA A H H X TS+ 0 0 -69.1 -39.8 178.6 51.4 109.6 27.3 272 -1.5 280 -2.1 0 0.0 0 0.0 15 63
277 A 281 TYR Y H H X TS+ 0 0 -63.1 -37.4 -179.1 54.8 107.0 29.6 273 -2.4 281 -2.2 0 0.0 0 0.0 13 66
278 A 282 TYR Y H H X TS+ 0 0 -64.4 -41.0 179.4 49.0 107.3 26.5 274 -2.2 282 -1.9 0 0.0 0 0.0 9 58
279 A 283 VAL V H H X TS+ 0 0 -64.1 -44.7 -179.9 51.8 110.0 21.8 275 -1.6 283 -2.2 0 0.0 0 0.0 12 47
280 A 284 LEU L H H X TS+ 0 0 -58.1 -43.1 -179.8 52.5 107.8 26.3 276 -2.1 284 -3.8 0 0.0 0 0.0 14 53
281 A 285 LYS K H H < TS+ 0 0 -60.0 -45.5 -179.2 44.3 112.2 24.0 277 -2.2 0 0.0 0 0.0 0 0.0 12 53
282 A 286 LYS K H H < TS+ 0 0 -70.2 -30.7 -179.0 36.5 123.7 35.1 278 -1.9 0 0.0 0 0.0 0 0.0 7 41
283 A 287 SER S H H < TS+ 0 0 -91.5 -37.1 -179.1 17.2 134.5 35.6 279 -2.2 0 0.0 0 0.0 0 0.0 7 37
284 A 288 ASN N S h < TS+ 0 0 -136.9 63.0 -179.7 179.6 79.8 117.4 280 -3.8 0 0.0 0 0.0 0 0.0 9 52
285 A 289 PRO P + 0 0 -68.0 147.2 179.0 166.4 5.2 108.6 0 0.0 0 0.0 0 0.0 0 0.0 11 49
286 A 290 SER S - 0 0 -152.8 162.6 179.9 -109.6 48.7 164.5 0 0.0 37 -2.1 0 0.0 0 0.0 13 58
287 A 291 PRO P S S S+ 0 0 -75.4 -4.9 179.5 58.3 110.1 56.7 0 0.0 0 0.0 0 0.0 0 0.0 14 59
288 A 292 TYR Y E E A N + 0 303 -126.6 75.9 178.8 144.8 68.9 129.5 303 -0.9 303 -2.8 0 0.0 0 0.0 14 63
289 A 293 MET M E E ABN - 35 302 -107.5 159.0 -178.8 -170.5 23.0 137.4 35 -2.4 35 -0.9 0 0.0 0 0.0 15 65
290 A 294 PHE F E E ABN - 34 301 -152.7 149.2 177.6 -172.6 21.3 178.6 301 -2.0 301 -2.0 0 0.0 0 0.0 13 77
291 A 295 PHE F E E ABN - 33 300 -141.6 110.1 -178.6 -173.1 14.9 156.3 33 -2.2 33 -2.6 0 0.0 293 -0.6 13 79
292 A 296 MET M E E ABN - 32 299 -112.6 121.5 -177.5 -166.8 5.9 159.2 299 -3.6 299 -2.4 0 0.0 294 -0.8 12 77
293 A 297 GLN Q E E ABN + 31 298 -111.5 93.9 -178.8 170.5 19.9 146.8 31 -2.6 31 -1.8 291 -0.6 30 -1.3 13 63
294 A 298 ASP D e - 0 0 -99.0 169.1 178.7 -109.1 47.6 119.5 297 -2.5 0 0.0 292 -0.8 0 0.0 9 59
295 A 299 ASN N S S S+ 0 0 -62.3 -38.9 -177.0 31.3 119.4 26.7 0 0.0 0 0.0 0 0.0 0 0.0 6 42
296 A 300 ASP D S S S+ 0 0 -101.5 -3.7 -179.5 2.0 128.0 61.6 0 0.0 0 0.0 0 0.0 0 0.0 7 43
297 A 301 PHE F e - 0 0 -171.5 164.4 176.6 -128.2 54.0 172.2 0 0.0 294 -2.5 0 0.0 0 0.0 12 52
298 A 302 THR T E E ANO - 293 469 -125.4 130.4 179.6 -173.1 24.5 175.2 469 -2.3 469 -3.6 0 0.0 0 0.0 12 60
299 A 303 LEU L E E ANO + 292 468 -125.0 130.6 177.6 164.7 10.0 171.5 292 -2.4 292 -3.6 0 0.0 0 0.0 12 76
300 A 304 PHE F E E ANO + 291 467 -144.1 152.2 -179.1 122.7 10.6 172.4 467 -2.1 467 -2.3 0 0.0 0 0.0 13 80
301 A 305 GLY G E E ANO - 290 466 180.0 -172.4 -179.0 -106.2 43.7 173.0 290 -2.0 290 -2.0 0 0.0 0 0.0 14 71
302 A 306 ALA A E E AN - 289 0 -146.5 125.4 178.9 -168.3 21.4 166.7 465 -2.3 0 0.0 0 0.0 0 0.0 16 67
303 A 307 SER S E E AN - 288 0 -113.4 149.4 -179.1 -130.8 24.7 151.4 288 -2.8 288 -0.9 0 0.0 0 0.0 14 66
304 A 308 PRO P S S S- 0 0 -68.8 -27.4 -177.2 -19.1 79.4 40.2 0 0.0 0 0.0 0 0.0 0 0.0 7 65
305 A 309 GLU E S S S- 0 0 -166.5 175.3 177.6 -61.8 86.7 161.2 0 0.0 0 0.0 0 0.0 0 0.0 9 63
306 A 310 SER S - 0 0 -67.4 149.6 178.0 -162.1 35.0 113.1 0 0.0 0 0.0 0 0.0 0 0.0 13 60
307 A 311 SER S S e S+ 0 0 -101.0 -43.5 178.4 7.0 77.7 36.2 460 -3.1 320 -1.2 0 0.0 0 0.0 12 67
308 A 312 LEU L E E APQ S+ 460 319 -141.2 126.6 -177.7 176.6 72.6 170.3 460 -1.2 460 -1.8 0 0.0 0 0.0 13 67
309 A 313 LYS K E E APQ - 459 318 -136.7 138.1 -179.0 -170.0 7.6 175.9 318 -2.3 318 -2.9 0 0.0 0 0.0 12 57
310 A 314 TYR Y E E APQ - 458 317 -133.4 131.3 179.3 -158.1 10.3 172.9 458 -2.9 458 -1.9 0 0.0 312 -0.6 12 51
311 A 315 ASP D E E >A Q >T - 0 316 -108.3 111.0 -178.2 -163.5 4.3 157.5 316 -2.1 315 -1.9 0 0.0 316 -0.7 11 39
312 A 316 ALA A T T 4 5TS+ 0 0 -63.7 -34.3 -179.7 60.4 85.1 33.5 310 -0.6 0 0.0 0 0.0 0 0.0 9 38
313 A 317 ALA A T T 4 5TS+ 0 0 -59.5 -51.6 -179.5 20.5 122.7 18.3 0 0.0 0 0.0 0 0.0 0 0.0 4 30
314 A 318 SER S T T 4 5TS- 0 0 -94.4 -10.5 -178.6 -130.8 98.6 56.1 0 0.0 0 0.0 0 0.0 0 0.0 6 27
315 A 319 ARG R T e < 5T + 0 0 66.6 18.7 -179.8 151.7 54.8 48.3 311 -1.9 403 -2.9 0 0.0 317 -0.5 9 39
316 A 320 GLN Q E E AQR T - 0 0 -82.7 174.8 -179.2 -91.9 42.4 106.5 335 -3.0 334 -2.1 0 0.0 0 0.0 8 19
332 A 336 ALA A T T 3 TS+ 0 0 -58.5 -27.7 -179.6 53.6 127.1 38.5 0 0.0 0 0.0 0 0.0 0 0.0 5 14
333 A 337 ASP D T T 3 TS- 0 0 -92.9 12.6 178.8 -105.2 120.5 75.6 0 0.0 0 0.0 0 0.0 0 0.0 5 11
334 A 338 GLY G S t < TS+ 0 0 86.8 -15.2 -180.0 134.4 76.3 75.8 331 -2.1 0 0.0 0 0.0 0 0.0 6 16
335 A 339 THR T - 0 0 -68.8 150.7 -179.7 -98.8 65.5 110.3 0 0.0 331 -3.0 0 0.0 0 0.0 7 18
336 A 340 LEU L B B C - 330 0 -72.7 132.2 177.7 -151.9 25.8 121.2 0 0.0 338 -0.8 0 0.0 0 0.0 9 24
337 A 341 ASP D h > T - 0 0 -104.0 99.0 -177.3 -168.9 10.8 153.0 329 -2.7 341 -2.8 0 0.0 0 0.0 9 23
338 A 342 ARG R H H > TS+ 0 0 -59.4 -40.4 179.9 49.5 82.5 29.8 336 -0.8 342 -1.8 0 0.0 0 0.0 7 25
339 A 343 ASP D H H > TS+ 0 0 -65.5 -48.3 179.7 43.9 114.6 18.2 0 0.0 343 -1.6 0 0.0 0 0.0 7 17
340 A 344 LEU L H H > TS+ 0 0 -61.5 -42.0 -179.9 56.7 110.6 25.1 0 0.0 344 -2.4 0 0.0 0 0.0 9 25
341 A 345 ASP D H H X TS+ 0 0 -58.0 -38.3 179.6 48.5 107.3 29.7 337 -2.8 345 -1.7 0 0.0 0 0.0 12 33
342 A 346 SER S H H X TS+ 0 0 -73.0 -30.4 179.5 52.1 109.6 34.5 338 -1.8 346 -1.6 0 0.0 0 0.0 9 30
343 A 347 ARG R H H X TS+ 0 0 -73.6 -35.4 177.7 50.6 108.4 27.6 339 -1.6 347 -1.7 0 0.0 0 0.0 8 26
344 A 348 ILE I H H X TS+ 0 0 -67.1 -39.1 178.4 54.2 107.9 25.8 340 -2.4 348 -1.9 0 0.0 0 0.0 12 32
345 A 349 GLU E H H X TS+ 0 0 -60.9 -41.2 179.9 51.5 106.3 25.6 341 -1.7 349 -2.4 0 0.0 0 0.0 10 38
346 A 350 LEU L H H X TS+ 0 0 -63.1 -40.0 178.2 55.5 105.8 25.2 342 -1.6 350 -1.3 0 0.0 0 0.0 8 31
347 A 351 ASP D H H X TS+ 0 0 -55.9 -46.4 -179.8 45.9 110.3 21.0 343 -1.7 351 -0.5 0 0.0 0 0.0 8 30
348 A 352 MET M H H < > TS+ 0 0 -65.2 -41.5 -179.5 48.3 113.0 26.7 344 -1.9 351 -0.8 0 0.0 0 0.0 11 38
349 A 353 ARG R H H < 3 TS+ 0 0 -74.5 -13.5 -178.6 51.1 112.6 49.9 345 -2.4 0 0.0 0 0.0 0 0.0 9 35
350 A 354 THR T H H < 3 TS+ 0 0 -101.5 -4.2 -179.6 112.1 76.6 63.9 346 -1.3 352 -1.3 0 0.0 0 0.0 7 27
351 A 355 ASP D h X < T - 0 0 -75.4 95.9 -178.7 -176.3 43.7 124.6 348 -0.8 355 -2.4 347 -0.5 0 0.0 8 26
352 A 356 HIS H H H > TS+ 0 0 -66.2 -26.8 178.6 56.4 78.8 39.9 350 -1.3 356 -2.2 0 0.0 0 0.0 7 23
353 A 357 LYS K H H > TS+ 0 0 -69.1 -49.6 179.7 41.4 112.0 17.5 0 0.0 357 -1.8 0 0.0 0 0.0 6 30
354 A 358 GLU E H H > TS+ 0 0 -64.6 -39.0 179.4 52.1 115.2 25.5 0 0.0 358 -2.2 0 0.0 0 0.0 9 40
355 A 359 LEU L H H X TS+ 0 0 -64.1 -42.7 -179.8 50.4 108.1 25.3 351 -2.4 359 -2.2 0 0.0 0 0.0 11 36
356 A 360 SER S H H X TS+ 0 0 -64.9 -37.6 179.4 45.8 113.1 27.4 352 -2.2 360 -1.1 0 0.0 0 0.0 8 37
357 A 361 GLU E H H X TS+ 0 0 -72.4 -34.3 179.6 53.5 111.3 30.2 353 -1.8 361 -1.5 0 0.0 0 0.0 9 49
358 A 362 HIS H H H X TS+ 0 0 -66.7 -39.0 -179.6 55.6 103.7 28.3 354 -2.2 362 -1.8 0 0.0 0 0.0 11 52
359 A 363 LEU L H H X TS+ 0 0 -64.0 -34.2 178.5 53.9 104.4 31.6 355 -2.2 363 -1.9 0 0.0 0 0.0 8 44
360 A 364 MET M H H X TS+ 0 0 -65.1 -43.0 -179.6 46.2 110.6 22.7 356 -1.1 364 -1.7 0 0.0 0 0.0 9 48
361 A 365 LEU L H H X TS+ 0 0 -71.2 -25.6 177.4 57.1 107.9 38.8 357 -1.5 365 -2.2 0 0.0 0 0.0 12 56
362 A 366 VAL V H H X TS+ 0 0 -69.7 -41.0 178.5 47.1 108.0 24.9 358 -1.8 366 -2.2 0 0.0 0 0.0 11 52
363 A 367 ASP D H H X TS+ 0 0 -66.3 -34.9 179.3 52.2 111.3 29.5 359 -1.9 367 -1.9 0 0.0 0 0.0 8 45
364 A 368 LEU L H H X TS+ 0 0 -65.8 -42.1 179.5 47.8 110.3 25.3 360 -1.7 368 -2.4 0 0.0 0 0.0 10 51
365 A 369 ALA A H H X TS+ 0 0 -66.9 -36.9 178.4 53.5 108.9 30.2 361 -2.2 369 -2.2 0 0.0 0 0.0 11 58
366 A 370 ARG R H H X TS+ 0 0 -63.5 -39.0 179.2 49.4 110.3 27.4 362 -2.2 370 -1.8 0 0.0 0 0.0 12 49
367 A 371 ASN N H H X TS+ 0 0 -65.8 -48.4 -179.4 49.6 109.5 21.2 363 -1.9 371 -1.4 0 0.0 0 0.0 8 49
368 A 372 ASP D H H X TS+ 0 0 -62.0 -39.4 178.9 45.2 113.9 27.0 364 -2.4 372 -0.6 0 0.0 0 0.0 10 59
369 A 373 LEU L H H X > TS+ 0 0 -73.2 -31.5 179.9 59.6 106.5 30.6 365 -2.2 373 -1.5 0 0.0 372 -0.9 13 56
370 A 374 ALA A H H < 3 TS+ 0 0 -62.4 -32.0 -179.5 59.8 99.4 32.9 366 -1.8 0 0.0 0 0.0 0 0.0 11 39
371 A 375 ARG R H H < 3 TS+ 0 0 -67.0 -27.2 -176.8 24.9 119.4 39.4 367 -1.4 0 0.0 0 0.0 0 0.0 8 45
372 A 376 ILE I H H < < TS+ 0 0 -121.6 0.1 -178.5 86.4 104.8 64.4 369 -0.9 404 -2.6 368 -0.6 0 0.0 12 48
373 A 377 CYS C B h < D TS- 403 0 -105.5 163.4 177.2 -87.9 87.3 128.9 369 -1.5 0 0.0 0 0.0 0 0.0 12 47
374 A 378 THR T t > T - 0 0 -60.6 130.7 -179.9 -95.2 64.9 117.3 402 -2.7 377 -2.1 0 0.0 0 0.0 12 32
375 A 379 PRO P T T 3 TS+ 0 0 -53.2 136.2 179.9 17.2 109.2 103.2 0 0.0 0 0.0 0 0.0 0 0.0 6 25
376 A 380 GLY G T T 3 TS+ 0 0 81.6 1.5 -179.0 91.4 103.2 63.3 0 0.0 0 0.0 0 0.0 0 0.0 4 24
377 A 381 SER S t < T + 0 0 -100.4 -17.2 -177.7 90.9 63.1 49.6 374 -2.1 0 0.0 0 0.0 0 0.0 9 30
378 A 382 ARG R + 0 0 -84.6 130.7 178.8 134.1 50.2 129.9 0 0.0 0 0.0 0 0.0 0 0.0 14 39
379 A 383 TYR Y E E AT - 400 0 -165.7 167.6 178.7 -86.1 61.6 169.6 400 -2.4 400 -2.6 0 0.0 381 -1.0 8 37
380 A 384 VAL V E E AT + 399 0 -85.8 105.6 -179.0 178.6 40.7 139.9 0 0.0 0 0.0 0 0.0 0 0.0 10 38
381 A 385 ALA A E E A* S+ 0 0 -75.0 -41.9 178.7 26.2 73.1 28.2 398 -1.7 0 0.0 379 -1.0 0 0.0 8 29
382 A 386 ASP D E E AT S- 398 0 -126.8 118.3 -178.9 -162.5 73.8 168.8 398 -1.6 398 -2.7 0 0.0 384 -0.6 9 30
383 A 387 LEU L E E A* - 0 0 -107.2 115.6 -179.8 -26.8 69.7 152.8 0 0.0 0 0.0 0 0.0 0 0.0 8 37
384 A 388 THR T E E A* S+ 0 0 47.7 62.9 177.3 167.6 83.7 19.4 382 -0.6 0 0.0 0 0.0 0 0.0 8 44
385 A 389 LYS K E E AT - 396 0 -100.1 158.1 -179.5 -118.9 33.9 133.9 396 -3.1 396 -3.2 0 0.0 387 -0.5 8 38
386 A 390 VAL V E E AT - 395 0 -103.8 125.4 176.9 -166.3 21.4 151.0 0 0.0 388 -0.5 0 0.0 0 0.0 8 43
387 A 391 ASP D E E AT - 394 0 -107.5 127.4 -179.3 -151.3 13.1 161.1 394 -2.5 394 -2.4 385 -0.5 0 0.0 8 45
388 A 392 ARG R E E AT + 393 0 -105.6 131.7 178.4 172.5 18.2 149.1 386 -0.5 0 0.0 0 0.0 0 0.0 9 47
389 A 393 TYR Y e - 0 0 -119.6 -174.0 -177.6 -83.4 49.2 123.2 392 -2.8 0 0.0 0 0.0 0 0.0 9 46
390 A 394 SER S S S S+ 0 0 -62.7 -45.3 -178.1 10.3 121.0 24.4 0 0.0 0 0.0 0 0.0 0 0.0 7 37
391 A 395 TYR Y S e S+ 0 0 -113.3 -9.4 -179.8 29.0 129.3 57.3 0 0.0 328 -1.4 0 0.0 0 0.0 7 44
392 A 396 VAL V E E AS - 327 0 -145.9 166.4 176.1 -146.4 56.0 160.7 0 0.0 389 -2.8 0 0.0 0 0.0 10 51
393 A 397 MET M E E AST - 326 388 -131.5 146.2 179.8 -156.0 17.3 166.3 326 -2.7 326 -2.1 0 0.0 0 0.0 13 46
394 A 398 HIS H E E AST - 325 387 -125.1 148.9 176.3 -136.3 16.0 161.0 387 -2.4 387 -2.5 0 0.0 396 -0.7 12 50
395 A 399 LEU L E E AST + 324 386 -100.5 118.0 -176.5 174.6 42.4 156.5 324 -2.4 323 -2.9 0 0.0 324 -0.9 14 49
396 A 400 VAL V E E AST - 322 385 -131.9 153.6 176.9 -155.9 27.3 157.7 385 -3.2 385 -3.1 394 -0.7 0 0.0 15 50
397 A 401 SER S E E A * - 0 0 -123.6 147.9 -179.9 -149.9 11.7 160.3 321 -2.1 399 -0.5 0 0.0 0 0.0 15 52
398 A 402 ARG R E E A T - 0 382 -124.1 119.9 179.1 -167.8 7.2 166.5 382 -2.7 381 -1.7 0 0.0 382 -1.6 12 49
399 A 403 VAL V E E ART - 319 380 -106.1 127.6 -176.7 -178.9 17.3 156.6 319 -2.7 319 -2.4 397 -0.5 0 0.0 16 54
400 A 404 VAL V E E ART + 318 379 -127.9 161.6 179.1 157.6 11.0 147.9 379 -2.6 379 -2.4 0 0.0 0 0.0 14 50
401 A 405 GLY G E E AR - 317 0 -169.6 168.7 178.9 -94.0 43.3 167.4 317 -1.6 317 -2.7 0 0.0 403 -0.6 14 47
402 A 406 GLU E E E AR - 316 0 -97.8 118.5 179.9 -121.9 43.4 150.4 0 0.0 374 -2.7 0 0.0 0 0.0 12 44
403 A 407 LEU L B e D - 373 0 -60.3 129.2 -179.9 -100.2 38.7 112.6 315 -2.9 0 0.0 401 -0.6 0 0.0 13 49
404 A 408 ARG R t > T - 0 0 -51.0 142.0 -177.0 -116.6 30.4 99.4 372 -2.6 407 -1.9 0 0.0 0 0.0 8 39
405 A 409 HIS H T T 3 TS+ 0 0 -56.1 -27.2 -178.9 51.7 111.1 43.9 0 0.0 0 0.0 0 0.0 0 0.0 6 32
406 A 410 ASP D T T 3 TS+ 0 0 -91.7 -2.5 -179.6 72.5 101.9 62.1 0 0.0 0 0.0 0 0.0 0 0.0 4 27
407 A 411 LEU L t < T - 0 0 -109.7 169.2 177.4 -156.8 60.4 128.7 404 -1.9 0 0.0 0 0.0 0 0.0 9 46
408 A 412 ASP D h > > T - 0 0 -131.8 -178.9 -177.3 -82.6 43.1 138.5 0 0.0 412 -1.7 0 0.0 411 -0.8 9 53
409 A 413 ALA A H H > 3 TS+ 0 0 -60.5 -27.6 179.9 57.4 124.1 40.2 0 0.0 413 -2.1 0 0.0 0 0.0 11 60
410 A 414 LEU L H H > 3 TS+ 0 0 -74.8 -29.3 176.6 51.4 104.2 35.5 0 0.0 414 -2.2 0 0.0 0 0.0 7 68
411 A 415 HIS H H H > < TS+ 0 0 -68.8 -39.9 -180.0 53.2 109.6 25.7 408 -0.8 415 -2.6 0 0.0 0 0.0 11 56
412 A 416 ALA A H H X TS+ 0 0 -60.3 -45.9 -179.8 46.5 109.1 22.9 408 -1.7 416 -2.0 0 0.0 0 0.0 11 66
413 A 417 TYR Y H H X TS+ 0 0 -64.0 -44.7 -179.4 51.4 111.5 18.8 409 -2.1 417 -1.8 0 0.0 0 0.0 9 69
414 A 418 ARG R H H < TS+ 0 0 -57.1 -43.6 -179.8 48.9 111.2 23.2 410 -2.2 0 0.0 0 0.0 0 0.0 8 64
415 A 419 ALA A H H < TS+ 0 0 -64.8 -36.0 -178.3 40.1 117.0 32.4 411 -2.6 0 0.0 0 0.0 0 0.0 10 57
416 A 420 CYS C H H < TS+ 0 0 -88.8 -12.9 -178.8 162.8 83.2 52.1 412 -2.0 0 0.0 0 0.0 0 0.0 9 73
417 A 421 MET M h < T + 0 0 -15.6 108.0 -179.3 8.2 62.1 69.9 413 -1.8 0 0.0 0 0.0 0 0.0 7 68
418 A 422 ASN N S S S- 0 0 70.0 101.8 -180.0 -116.0 88.3 25.9 0 0.0 0 0.0 0 0.0 0 0.0 11 69
419 A 423 MET M g > T - 0 0 -58.5 148.4 179.3 -119.9 19.7 103.7 0 0.0 422 -1.1 0 0.0 0 0.0 10 71
420 A 424 GLY G G G > TS+ 0 0 -63.7 -23.5 -179.1 85.5 102.1 39.5 0 0.0 423 -1.3 0 0.0 0 0.0 10 64
421 A 425 THR T G G 3 TS+ 0 0 -46.4 -41.9 -179.0 19.4 106.0 35.2 0 0.0 0 0.0 0 0.0 0 0.0 8 68
422 A 426 LEU L G G < TS+ 0 0 -119.6 18.2 178.8 42.1 131.1 79.2 419 -1.1 0 0.0 0 0.0 0 0.0 12 68
423 A 427 SER S S e < TS- 0 0 -122.2 -84.8 178.9 -132.8 88.9 59.1 420 -1.3 261 -2.2 0 0.0 0 0.0 15 68
424 A 428 GLY G E E BL - 260 0 156.6 -165.3 179.4 -37.4 28.1 170.5 0 0.0 0 0.0 0 0.0 0 0.0 14 58
425 A 429 ALA A E E BL S+ 259 0 -149.2 128.2 -0.2 31.1 119.3 165.3 259 -2.3 258 -3.9 0 0.0 259 -1.6 15 51
426 A 430 PRO P S h > TS- 0 0 -65.0 149.6 -177.3 -148.1 94.0 55.8 0 0.0 430 -2.3 0 0.0 0 0.0 10 48
427 A 431 LYS K H H > TS+ 0 0 -56.3 -62.8 -178.6 42.6 86.6 19.3 0 0.0 431 -2.6 0 0.0 0 0.0 9 52
428 A 432 VAL V H H > TS+ 0 0 -54.1 -48.6 -179.8 47.0 117.6 23.7 0 0.0 432 -2.2 0 0.0 0 0.0 9 45
429 A 433 ARG R H H > TS+ 0 0 -60.6 -46.5 -179.6 49.9 112.6 21.6 0 0.0 433 -2.3 0 0.0 0 0.0 10 41
430 A 434 ALA A H H X TS+ 0 0 -60.8 -40.2 179.8 50.2 110.4 27.6 426 -2.3 434 -2.3 0 0.0 0 0.0 15 59
431 A 435 MET M H H X TS+ 0 0 -67.2 -37.2 178.9 52.3 108.5 28.5 427 -2.6 435 -2.5 0 0.0 0 0.0 11 58
432 A 436 GLN Q H H X TS+ 0 0 -64.0 -43.5 178.8 45.7 112.2 22.3 428 -2.2 436 -1.9 0 0.0 0 0.0 11 48
433 A 437 LEU L H H X TS+ 0 0 -65.9 -38.7 179.6 53.2 111.0 28.5 429 -2.3 437 -1.9 0 0.0 0 0.0 9 52
434 A 438 ILE I H H X TS+ 0 0 -62.6 -44.5 179.6 52.1 106.8 21.6 430 -2.3 438 -2.6 0 0.0 0 0.0 12 66
435 A 439 ALA A H H X TS+ 0 0 -56.5 -48.3 -179.9 49.6 109.6 20.6 431 -2.5 439 -2.8 0 0.0 0 0.0 13 48
436 A 440 ASP D H H < TS+ 0 0 -59.1 -38.8 -178.6 44.9 114.7 30.4 432 -1.9 0 0.0 0 0.0 0 0.0 7 37
437 A 441 ALA A H H < TS+ 0 0 -76.6 -37.3 -178.8 35.5 120.8 31.9 433 -1.9 0 0.0 0 0.0 0 0.0 8 44
438 A 442 GLU E H H < TS- 0 0 -87.2 -37.6 178.3 -156.9 83.1 32.1 434 -2.6 0 0.0 0 0.0 0 0.0 8 50
439 A 443 GLY G h < T + 0 0 73.4 9.6 179.2 71.1 60.8 55.0 435 -2.8 0 0.0 0 0.0 0 0.0 8 33
440 A 444 GLN Q S S S- 0 0 -157.1 151.5 -179.8 -84.3 89.5 174.3 0 0.0 0 0.0 0 0.0 0 0.0 9 41
441 A 445 ARG R - 0 0 -52.2 145.3 179.3 -146.7 28.3 98.6 161 -2.1 0 0.0 0 0.0 0 0.0 11 49
442 A 446 ARG R t > T - 0 0 -86.5 -28.1 -178.8 -173.7 24.9 40.3 0 0.0 445 -1.2 0 0.0 0 0.0 10 66
443 A 447 GLY G T T 3 T - 0 0 71.3 -125.3 -179.1 -3.5 69.4 123.6 0 0.0 148 -2.8 0 0.0 149 -0.5 13 68
444 A 448 SER S T T > TS+ 0 0 -71.7 -31.9 -178.5 103.1 106.1 36.5 0 0.0 447 -2.7 0 0.0 0 0.0 13 70
445 A 449 TYR Y T T < TS+ 0 0 -58.6 122.0 -179.2 6.3 98.1 109.6 442 -1.2 0 0.0 0 0.0 0 0.0 11 76
446 A 450 GLY G T T 3 TS+ 0 0 84.3 -1.9 177.8 105.9 111.6 62.7 463 -2.6 0 0.0 0 0.0 0 0.0 14 72
447 A 451 GLY G S e < TS- 0 0 -90.4 -159.1 -179.7 -105.4 71.2 93.8 444 -2.7 463 -2.3 0 0.0 0 0.0 14 66
448 A 452 ALA A E E AHU - 146 462 -139.0 143.5 178.3 -158.3 19.0 172.8 146 -2.7 146 -3.0 0 0.0 0 0.0 14 70
449 A 453 VAL V E E AHU + 145 461 -115.0 145.4 -179.9 87.7 44.1 154.7 461 -2.2 461 -2.2 0 0.0 0 0.0 13 73
450 A 454 GLY G E E AHU - 144 460 167.0 -151.7 -179.1 -89.7 57.6 168.1 144 -2.3 144 -2.8 0 0.0 0 0.0 12 70
451 A 455 TYR Y E E AHU - 143 459 -152.9 165.4 174.7 -166.2 16.5 163.1 459 -2.1 459 -2.0 0 0.0 0 0.0 11 69
452 A 456 PHE F E E AHU - 142 458 -151.6 154.2 -177.6 -148.1 14.7 165.1 142 -2.0 142 -2.6 0 0.0 0 0.0 12 61
453 A 457 THR T E E AH > T - 141 0 -125.6 166.3 179.4 -110.7 30.9 145.4 457 -1.8 456 -1.6 0 0.0 0 0.0 13 58
454 A 458 ALA A T e 3 TS+ 0 0 -63.8 -26.5 178.6 69.4 116.2 39.8 140 -1.8 0 0.0 0 0.0 0 0.0 12 51
455 A 459 HIS H T T 3 TS- 0 0 -62.1 -25.8 177.7 -109.9 121.1 39.5 137 -0.6 0 0.0 0 0.0 0 0.0 11 43
456 A 460 GLY G S t < TS+ 0 0 118.5 -15.1 -177.9 134.4 71.3 78.1 453 -1.6 0 0.0 0 0.0 0 0.0 10 53
457 A 461 ASP D e - 0 0 -70.1 153.9 178.9 -177.3 27.5 104.9 0 0.0 453 -1.8 0 0.0 0 0.0 13 44
458 A 462 LEU L E E APU + 310 452 -152.1 141.7 176.8 175.4 11.5 173.3 310 -1.9 310 -2.9 0 0.0 0 0.0 13 56
459 A 463 ASP D E E APU + 309 451 -148.6 129.9 180.0 165.7 12.4 162.2 451 -2.0 451 -2.1 0 0.0 0 0.0 12 65
460 A 464 THR T E E APU - 308 450 -142.0 158.0 176.1 -156.7 19.1 164.0 308 -1.8 307 -3.1 0 0.0 308 -1.2 12 70
461 A 465 CYS C E E A U - 0 449 -130.8 153.6 -179.5 -103.3 32.5 160.5 449 -2.2 449 -2.2 0 0.0 0 0.0 13 60
462 A 466 ILE I E E A U - 0 448 -79.3 146.8 178.7 -122.5 26.4 120.4 0 0.0 464 -1.1 0 0.0 0 0.0 12 64
463 A 467 VAL V e + 0 0 -88.3 103.5 -177.2 125.3 66.2 141.8 447 -2.3 446 -2.6 0 0.0 0 0.0 14 67
464 A 468 ILE I + 0 0 -128.6 -41.6 178.6 40.5 65.8 50.3 462 -1.1 466 -0.7 0 0.0 0 0.0 11 69
465 A 469 ARG R S e S+ 0 0 -115.5 97.3 -176.5 102.3 95.0 154.4 0 0.0 302 -2.3 0 0.0 0 0.0 11 68
466 A 470 SER S E E AO - 301 0 -161.1 -178.2 178.2 -122.0 59.1 159.8 464 -0.7 0 0.0 0 0.0 0 0.0 13 75
467 A 471 ALA A E E AO - 300 0 -141.1 135.0 177.9 -154.0 12.1 176.0 300 -2.3 300 -2.1 0 0.0 469 -0.6 12 77
468 A 472 LEU L E E AOV - 299 475 -112.0 112.5 -178.4 -157.7 18.8 163.9 475 -2.0 475 -2.1 0 0.0 0 0.0 12 69
469 A 473 VAL V E E AOV + 298 474 -98.7 128.1 -179.1 168.4 18.2 145.2 298 -3.6 298 -2.3 467 -0.6 0 0.0 13 53
470 A 474 GLU E E E A V> TS- 0 473 -141.2 118.4 -179.8 -11.1 70.7 165.7 473 -2.6 473 -1.2 0 0.0 0 0.0 11 41
471 A 475 ASN N T T 3 TS- 0 0 59.5 46.0 179.3 -53.1 129.0 23.4 0 0.0 0 0.0 0 0.0 0 0.0 5 28
472 A 476 GLY G T e 3 TS+ 0 0 70.0 4.5 179.7 112.8 117.5 58.3 0 0.0 270 -3.4 0 0.0 474 -0.5 9 41
473 A 477 ILE I E E AMV< T - 269 470 -114.9 123.3 -179.8 -151.7 54.7 161.1 470 -1.2 470 -2.6 0 0.0 0 0.0 11 45
474 A 478 ALA A E E AMV - 268 469 -95.8 135.5 177.9 -158.1 2.7 139.0 268 -2.7 268 -1.8 472 -0.5 476 -0.5 12 61
475 A 479 THR T E E AMV - 267 468 -113.0 122.0 179.5 -166.5 4.4 163.9 468 -2.1 468 -2.0 0 0.0 477 -0.6 11 65
476 A 480 VAL V E E AM - 266 0 -110.8 110.6 -180.0 -163.8 8.0 159.7 266 -4.1 266 -2.7 474 -0.5 0 0.0 13 63
477 A 481 GLN Q E E AM + 265 0 -96.9 141.5 -179.2 177.7 10.2 140.4 475 -0.6 0 0.0 0 0.0 0 0.0 12 66
478 A 482 ALA A E E AM - 264 0 -144.8 137.5 -179.1 -167.2 5.3 176.0 264 -1.9 264 -2.3 0 0.0 0 0.0 14 59
479 A 483 GLY G E E AM - 263 0 -120.8 177.6 179.2 -141.2 12.2 130.0 0 0.0 0 0.0 0 0.0 0 0.0 12 66
480 A 484 ALA A e - 0 0 -140.2 133.6 179.4 -121.6 23.6 177.0 262 -1.6 482 -0.7 0 0.0 0 0.0 11 60
481 A 485 GLY G - 0 0 -77.5 115.7 -178.8 -155.9 32.5 132.2 0 0.0 483 -0.5 0 0.0 0 0.0 10 65
482 A 486 ILE I B B B + 260 0 -100.8 126.8 179.4 167.9 18.9 146.0 260 -3.4 260 -1.6 480 -0.7 0 0.0 13 60
483 A 487 VAL V t > T - 0 0 -126.0 173.7 -178.9 -77.5 53.0 138.6 481 -0.5 486 -2.3 0 0.0 0 0.0 10 54
484 A 488 LEU L T T 3 TS+ 0 0 -39.8 -49.4 -178.2 34.3 127.8 35.0 0 0.0 0 0.0 0 0.0 0 0.0 9 37
485 A 489 ASP D T T 3 TS+ 0 0 -103.7 30.0 179.0 138.9 82.8 88.3 0 0.0 0 0.0 0 0.0 0 0.0 4 33
486 A 490 SER S t < T - 0 0 -71.4 147.0 179.0 -128.6 51.9 115.2 483 -2.3 0 0.0 0 0.0 0 0.0 8 40
487 A 491 VAL V h > > T - 0 0 -102.3 106.8 -179.6 -142.9 12.5 150.0 0 0.0 491 -2.0 0 0.0 490 -1.2 6 34
488 A 492 PRO P H H > 3 TS+ 0 0 -30.7 -56.7 -178.7 44.8 97.3 40.0 0 0.0 492 -1.1 0 0.0 0 0.0 11 38
489 A 493 GLN Q H H > 3 TS+ 0 0 -66.1 -36.3 179.8 51.9 112.0 30.8 0 0.0 493 -1.6 0 0.0 0 0.0 9 33
490 A 494 SER S H H > < TS+ 0 0 -65.9 -44.2 -179.7 49.1 109.4 22.5 487 -1.2 494 -1.8 0 0.0 0 0.0 8 33
491 A 495 GLU E H H X TS+ 0 0 -67.0 -23.3 178.8 58.5 106.5 41.2 487 -2.0 495 -1.6 0 0.0 0 0.0 13 42
492 A 496 ALA A H H X TS+ 0 0 -71.2 -42.1 179.4 43.1 109.0 24.6 488 -1.1 496 -1.1 0 0.0 0 0.0 12 41
493 A 497 ASP D H H X TS+ 0 0 -72.9 -26.8 179.5 63.0 107.2 38.4 489 -1.6 497 -2.5 0 0.0 0 0.0 9 36
494 A 498 GLU E H H X TS+ 0 0 -63.6 -44.1 179.8 51.5 100.0 22.5 490 -1.8 498 -2.4 0 0.0 0 0.0 10 38
495 A 499 THR T H H X TS+ 0 0 -59.7 -39.1 179.9 49.6 110.8 25.9 491 -1.6 499 -1.4 0 0.0 0 0.0 13 50
496 A 500 ARG R H H X TS+ 0 0 -65.0 -45.8 -179.8 49.9 110.2 21.2 492 -1.1 500 -1.2 0 0.0 0 0.0 9 44
497 A 501 ASN N H H X TS+ 0 0 -61.0 -39.1 -179.6 51.7 109.1 29.7 493 -2.5 501 -0.6 0 0.0 0 0.0 8 33
498 A 502 LYS K H H < TS+ 0 0 -69.5 -29.6 180.0 48.2 110.3 36.3 494 -2.4 0 0.0 0 0.0 0 0.0 10 47
499 A 503 ALA A H H X > TS+ 0 0 -82.5 -19.6 -178.6 84.8 91.8 45.6 495 -1.4 503 -2.6 0 0.0 502 -0.6 13 50
500 A 504 ARG R H H X 3 TS+ 0 0 -49.2 -48.8 -179.3 58.0 80.8 30.9 496 -1.2 504 -2.9 0 0.0 0 0.0 8 45
501 A 505 ALA A H H X 3 TS+ 0 0 -52.6 -44.8 -179.8 36.1 115.2 28.2 497 -0.6 505 -1.0 0 0.0 0 0.0 10 50
502 A 506 VAL V H H > < TS+ 0 0 -76.8 -44.4 179.9 53.2 115.9 24.7 499 -0.6 506 -2.0 0 0.0 0 0.0 12 61
503 A 507 LEU L H H X TS+ 0 0 -57.8 -40.7 -179.7 48.4 110.6 27.2 499 -2.6 507 -2.3 0 0.0 0 0.0 9 60
504 A 508 ARG R H H X TS+ 0 0 -70.0 -32.5 179.8 53.9 108.5 34.8 500 -2.9 508 -2.7 0 0.0 0 0.0 8 49
505 A 509 ALA A H H X TS+ 0 0 -70.5 -36.3 179.4 46.4 110.4 30.3 501 -1.0 509 -1.6 0 0.0 0 0.0 13 53
506 A 510 ILE I H H X TS+ 0 0 -69.2 -48.7 179.8 46.7 115.4 17.3 502 -2.0 510 -1.5 0 0.0 0 0.0 14 61
507 A 511 ALA A H H < > TS+ 0 0 -57.1 -57.5 -179.2 44.9 114.1 17.6 503 -2.3 510 -0.7 0 0.0 0 0.0 11 46
508 A 512 THR T H H < > TS+ 0 0 -58.0 -36.2 -179.4 56.3 110.5 30.9 504 -2.7 511 -1.4 0 0.0 0 0.0 10 40
509 A 513 ALA A H H < 3 TS+ 0 0 -65.6 -33.0 179.7 41.1 112.1 34.2 505 -1.6 0 0.0 0 0.0 0 0.0 10 44
510 A 514 HIS H T h < < TS- 0 0 -100.2 18.5 179.6 -133.2 111.7 83.0 506 -1.5 227 -1.7 507 -0.7 0 0.0 14 37
511 A 515 HIS H t < T 0 0 70.7 -117.9 -179.0 999.9 999.9 121.6 508 -1.4 0 0.0 0 0.0 0 0.0 8 31
512 A 516 ALA A 0 0 -51.7 999.9 999.9 999.9 999.9 87.4 0 0.0 0 0.0 0 0.0 0 0.0 9 24
1i1qA.pdb
1I1Q LYASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand B EEEEEEE S HHHHHHHHHTT SSEEEEE GGG SS EEEEEEEEEEEEEEETTEEEEEESSHHHHTHHHHHHTT TT EEEEETTEEEEE Kabs/Sand
chirality -----++------+++++++++++-+-++-----++++++-+++----++--+--+-+--+------+-+++++++++++++--++----+--+----- chirality
bends S SSSSSSSSSSS SS SS SS S S SS SSSSSSSSSSSSSSS SS SS bends
turns TTTTTTTTTTTTT TTTTT TTTT TTTTTTTTTTTTTTTTTTT TTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >>3<< >33< >>><<< >33< >33< >33< 3-turns
bridge-2 CCC DDDDD*DD*DDDDD FFFFF GGGGG bridge-2
bridge-1 a AAAAAAA BBBBB CCC EEEEEE EEEEEE GGGGG FFFFF bridge-1
sheets AAAAAAA AAAAA AAAAAAAAAAAAAAA AAAAAA AAAAA AAAAA sheets
4-turns >>>>XXX<<<< >>44>>5555< 5-turns
3-turns >33< >>><<< >>><<< >>3<< >33X33< >>>XX<<< 3-turns
bridge-2 IIIII IIIII JJJJJJ JJJJJJ bridge-2
bridge-1 a HHHHHH DDDDDD*DDDDDD AAAAAAA bridge-1
sheets AAAAAA AAAAAAAAAAAAA AAAAAAAA sheets
4-turns >>>4<<< >>>>XX<<<< >444< >444< >>>> 4-turns
summary e tTTthHHHHHht tThHHHHHHHHhtB tTTtTTteEEEEEEeGGGGGGgt SSS eEEEEEEEEEEEEEeTTTEEEEEEEE S hHHH summary
sequence FPPVSPLLDENARLCSLSVFDAFRLLQGVVNIPTQEREAMFFGGLFAYDLVAGFEALPHLEAGNNCPDYCFYLAETLMVIDHQKKSTRIQASLFTASDRE sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHHHHHHHHHHHHS TT EESS HHHHHHHHHHHHHHHHTTS SEE EEEEEEE S HHHHHHHHHHHS SEEEEEE SS EEE Kabs/Sand
chirality ++++++++++++++++----------+++-----+--++++++++++++++++-++----+-----+--++++++++++++++++-++----+-++--++ chirality
bends SSSSSSSSSSSSSSSSS SS SS SSSSSSSSSSSSSSSSSSS S S SSSSSSSSSSSS S SS bends
turns TTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >>3<< >33< >33<>33< >33< 3-turns
bridge-2 B MMMMMMM NNNNNN OOO bridge-2
bridge-1 KK LL KK BBBBB NNN bridge-1
sheets AA BB AAAAAAA AAAAAA AAA sheets
4-turns XXXXXXXXXXXXX<<<< >>>>XXXXXXXXXX<<<< >>>>XXXXX<<<< 4-turns
summary HHHHHHHHHHHHHHHHh tTTt EEeShHHHHHHHHHHHHHHHHhTt SEEeeEEEEEEEeShHHHHHHHHHHHh SEEEEEEeSSeEEE summary
sequence KQRLNARLAYLSQQLTQPAPPLPVTPVPDMRCECNQSDDAFGAVVRQLQKAIRAGEIFQVVPSRRFSLPCPSPLAAYYVLKKSNPSPYMFFMQDNDFTLF sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand EEESS SEEEETTTTEEEE EEEEEE B TTS B HHHHHHHHHHHHH HHHHHHHHHHHHHHHHHHHHHB TT EEEEEEEEEE SSEEEEEEEEE Kabs/Sand
chirality ------++---++-+---------+---+--+-+---+++++++++++++-+++++++++++++++++++++--++++-++--+---+-++---+----+ chirality
bends SS SS SSS SSS SSSSSSSSSSSSS SSSSSSSSSSSSSSSSSSSSSS SS SS S SS bends
turns TTTTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33< 3-turns
bridge-2 O QQQQ RRRR TTTT*TTT bridge-2
bridge-1 NNN PPP QQQQ S*SSSS C C D TT*T**TTTT SSSSS RR bridge-1
sheets AAA AAAA AAAA AAAAAA AAAAAAAAAA AAAAAAAAA sheets
4-turns >444< >>>>XXXXXXX<<>>XXXXXXXXXXXXXXX<<<< 4-turns
summary EEESS eEEEETTTeEEEEeeEEEEEEe BtTTt BhHHHHHHHHHHHHHhHHHHHHHHHHHHHHHHHHHHHhtTTt EEEEEEEEEEeSeEEEEEEEEE summary
sequence GASPESSLKYDAASRQIEIYPIAGTRPRGRRADGTLDRDLDSRIELDMRTDHKELSEHLMLVDLARNDLARICTPGSRYVADLTKVDRYSYVMHLVSRVV sequence
310 320 330 340 350 360 370 380 390 400
author author
Kabs/Sand EEB TT HHHHHHHH S GGGSEESHHHHHHHHHHHH S TTTTSEEEEEETTS EEEEE SEEEEETTEEEEEEE B TT HHHHHHHHHHHHH Kabs/Sand
chirality ----++--+++++++++--+++--+-+++++++++++-+----+++--+----+-+-++---+++---+--+----+----+-++--+++++++++++++ chirality
bends SS SSSSSSSS S SSSS SSSSSSSSSSSSSS S SSSS SSS S SSS SS SSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTT TTTTT TTTTTTTTTTTTTT TTTTTT TTTT TTTT TTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33<>33< >>3<< >3><3< >33< >33< >33<>33< >3 3-turns
bridge-2 UUUUU UUUUU VVV VVV bridge-2
bridge-1 RRD LL HHHHHH PPP OOOO MMMMMMM B bridge-1
sheets AA BB AAAAAA AAAAA AAAAA AAAAAAA sheets
4-turns >>>>XX<<<< >>>>XXXXXX<<<< >>>>XXXXXXX>3<< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns X>XXXX<<<< 4-turns
summary HHHHHHHHHht summary
sequence AVLRAIATAHHA sequence
510