Secondary structure calculation program - copyright by David Keith Smith, 1989
1cr6A.pdb
1CR6 HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 487
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 4 ARG R e 0 0 999.9 142.7 -178.7 999.9 999.9 999.9 0 0.0 61 -0.7 0 0.0 0 0.0 6 37
2 A 5 VAL V E E Aab - 61 123 -139.9 176.0 -179.5 -134.9 999.9 146.0 122 -2.4 124 -0.9 0 0.0 0 0.0 10 51
3 A 6 ALA A E E Aab - 62 124 -146.0 137.3 -179.9 -162.2 9.1 172.6 61 -3.0 63 -2.4 0 0.0 0 0.0 13 67
4 A 7 ALA A E E Aab - 63 125 -118.9 149.9 180.0 -169.2 4.3 149.4 124 -2.7 126 -1.0 0 0.0 0 0.0 12 77
5 A 8 PHE F E E Aab - 64 126 -134.4 155.7 -179.5 -134.6 17.6 160.9 63 -2.0 65 -1.7 0 0.0 7 -0.6 13 74
6 A 9 ASP D e > > T - 0 0 -115.3 109.3 177.9 -157.2 5.2 160.3 126 -1.0 9 -1.4 0 0.0 10 -0.9 14 70
7 A 10 LEU L G G 4 >>TS+ 0 0 -43.0 -61.5 -179.3 88.6 77.6 21.3 5 -0.6 10 -1.6 0 0.0 12 -1.0 10 64
8 A 11 ASP D G G 4 35TS- 0 0 -9.8 -38.5 178.6 -26.7 125.8 59.4 0 0.0 16 -1.3 0 0.0 0 0.0 13 59
9 A 12 GLY G G G 4 <5TS+ 0 0 -178.3 36.3 179.0 70.5 129.7 82.7 6 -1.4 0 0.0 0 0.0 0 0.0 12 52
10 A 13 VAL V T g < <5TS+ 0 0 -128.1 -42.8 178.7 22.5 111.6 52.1 7 -1.6 0 0.0 6 -0.9 0 0.0 16 58
11 A 14 LEU L T e 5TS+ 0 0 -103.5 -4.2 177.5 43.3 132.7 61.7 0 0.0 45 -1.9 0 0.0 0 0.0 13 63
12 A 15 ALA A E E BC TS+ 0 0 -113.3 -24.1 178.1 76.2 103.2 56.4 0 0.0 23 -1.6 0 0.0 0 0.0 6 28
20 A 51 GLU E T T 4 TS+ 0 0 -60.5 -13.1 -178.2 25.5 113.5 50.0 0 0.0 0 0.0 0 0.0 0 0.0 8 29
21 A 52 GLN Q T T > >TS+ 0 0 -127.5 -19.6 177.9 72.6 103.6 53.2 0 0.0 26 -2.4 0 0.0 25 -1.8 11 32
22 A 53 LEU L T T 4 5TS+ 0 0 -60.9 -37.7 178.8 44.9 109.4 24.6 0 0.0 0 0.0 0 0.0 0 0.0 14 32
23 A 54 MET M T T < 5TS+ 0 0 -69.3 -47.3 -179.8 53.0 108.2 21.9 19 -1.6 0 0.0 0 0.0 0 0.0 16 40
24 A 55 LYS K T T 4 5TS- 0 0 -61.0 -23.1 177.4 -112.6 122.6 41.4 0 0.0 0 0.0 0 0.0 0 0.0 16 35
25 A 56 GLY G T T < 5TS+ 0 0 102.9 17.5 179.6 119.0 84.7 49.5 21 -1.8 0 0.0 0 0.0 0 0.0 15 33
26 A 57 LYS K S t T 0 0 999.9 -61.0 179.1 999.9 999.9 999.9 0 0.0 35 -2.3 0 0.0 36 -1.2 3 19
34 A 91 ILE I T T 3 T + 0 0 -67.5 82.5 -177.6 96.5 999.9 117.1 0 0.0 0 0.0 0 0.0 0 0.0 5 17
35 A 92 PHE F T h > 3 T + 0 0 -143.2 -25.5 179.7 75.2 62.4 71.6 33 -2.3 39 -2.2 0 0.0 0 0.0 6 27
36 A 93 SER S H H > < TS+ 0 0 -61.0 -48.2 178.3 50.3 95.9 19.4 33 -1.2 40 -3.0 0 0.0 0 0.0 9 33
37 A 94 GLN Q H H > TS+ 0 0 -53.5 -49.5 179.7 55.5 107.4 17.0 0 0.0 41 -4.1 0 0.0 0 0.0 8 24
38 A 95 ALA A H H 4 TS+ 0 0 -48.3 -47.6 178.8 45.7 109.6 26.4 0 0.0 0 0.0 0 0.0 0 0.0 9 26
39 A 96 MET M H H < > TS+ 0 0 -61.0 -50.8 179.4 44.6 117.4 17.4 35 -2.2 42 -1.4 0 0.0 0 0.0 10 41
40 A 97 ALA A H H < 3 TS+ 0 0 -55.9 -61.5 180.0 57.4 107.0 12.8 36 -3.0 0 0.0 0 0.0 0 0.0 10 32
41 A 98 ALA A T h < 3 TS+ 0 0 -54.3 4.3 178.9 87.9 96.4 66.0 37 -4.1 0 0.0 0 0.0 0 0.0 7 27
42 A 99 ARG R t < T + 0 0 -106.3 158.4 -177.9 166.9 55.5 137.7 39 -1.4 0 0.0 0 0.0 0 0.0 11 32
43 A 100 SER S E E BC - 13 0 -152.6 -172.1 -179.8 -45.7 35.5 146.8 13 -4.3 13 -2.5 0 0.0 0 0.0 9 40
44 A 101 ILE I E E BC - 12 0 -70.9 147.6 179.8 -136.9 37.3 110.8 0 0.0 46 -0.9 0 0.0 0 0.0 9 48
45 A 102 ASN N h > > T - 0 0 -104.3 86.4 -177.2 -165.3 22.3 146.2 11 -1.9 49 -2.6 0 0.0 48 -0.9 10 49
46 A 103 ARG R H H > 3 TS+ 0 0 -48.6 -42.3 179.3 51.9 82.0 39.2 44 -0.9 50 -3.3 0 0.0 0 0.0 7 44
47 A 104 PRO P H H > 3 TS+ 0 0 -66.5 -32.7 -179.6 46.1 114.6 24.7 0 0.0 51 -4.4 0 0.0 0 0.0 8 44
48 A 105 MET M H H > < TS+ 0 0 -69.8 -46.3 178.7 43.0 116.2 22.9 45 -0.9 52 -2.9 0 0.0 0 0.0 11 66
49 A 106 LEU L H H X TS+ 0 0 -64.3 -41.5 179.0 48.1 118.3 23.9 45 -2.6 53 -2.8 0 0.0 0 0.0 12 60
50 A 107 GLN Q H H X > TS+ 0 0 -58.4 -68.2 179.1 49.6 109.8 3.4 46 -3.3 54 -2.2 0 0.0 53 -0.6 10 52
51 A 108 ALA A H H X 3 TS+ 0 0 -35.5 -46.6 -180.0 51.3 113.2 33.4 47 -4.4 55 -2.2 0 0.0 0 0.0 10 59
52 A 109 ALA A H H X 3 TS+ 0 0 -61.2 -51.7 179.3 47.0 107.5 23.8 48 -2.9 56 -2.8 0 0.0 0 0.0 10 66
53 A 110 ILE I H H X < TS+ 0 0 -63.1 -23.0 178.9 59.9 109.9 40.7 49 -2.8 57 -2.7 50 -0.6 0 0.0 10 50
54 A 111 ALA A H H X > TS+ 0 0 -63.5 -75.5 179.8 39.1 108.7 9.4 50 -2.2 58 -2.2 0 0.0 57 -0.8 9 47
55 A 112 LEU L H H < 3>TS+ 0 0 -44.5 -36.0 178.8 55.4 114.2 38.2 51 -2.2 60 -1.7 0 0.0 0 0.0 13 46
56 A 113 LYS K H H < >5TS+ 0 0 -63.3 -47.1 179.3 43.5 112.0 13.7 52 -2.8 59 -1.5 0 0.0 0 0.0 12 41
57 A 114 LYS K H H < <5TS+ 0 0 -65.0 -28.2 178.9 61.5 106.8 40.0 53 -2.7 0 0.0 54 -0.8 0 0.0 7 37
58 A 115 LYS K T h < 35TS- 0 0 -76.1 -5.3 -179.8 -97.7 128.2 58.2 54 -2.2 0 0.0 0 0.0 0 0.0 6 28
59 A 116 GLY G T T <5TS+ 0 0 89.8 44.1 -179.7 135.6 78.0 28.8 56 -1.5 0 0.0 0 0.0 0 0.0 6 24
60 A 117 PHE F t > TS+ 0 0 -100.1 37.6 -178.9 124.0 80.3 98.8 0 0.0 78 -0.5 0 0.0 79 -0.5 9 26
76 A 133 ARG R H H > > T + 0 0 -62.3 -50.2 179.6 64.1 57.7 25.0 0 0.0 79 -1.4 0 0.0 80 -1.3 9 30
77 A 134 ASP D H H > 3 TS+ 0 0 -49.8 -30.4 -179.1 68.6 88.5 43.9 0 0.0 81 -2.6 0 0.0 0 0.0 7 29
78 A 135 SER S H H > < TS+ 0 0 -56.9 -44.3 -179.6 45.7 103.1 20.6 75 -0.5 82 -1.8 0 0.0 0 0.0 9 36
79 A 136 LEU L H H X < TS+ 0 0 -64.7 -43.1 178.1 54.1 110.0 30.7 76 -1.4 83 -2.4 75 -0.5 0 0.0 10 43
80 A 137 ALA A H H X TS+ 0 0 -54.6 -61.3 -179.5 49.0 108.0 11.4 76 -1.3 84 -5.4 0 0.0 0 0.0 8 36
81 A 138 GLN Q H H X TS+ 0 0 -46.7 -48.2 -179.8 46.0 113.6 30.6 77 -2.6 85 -2.8 0 0.0 0 0.0 9 39
82 A 139 MET M H H X TS+ 0 0 -65.0 -39.7 -178.9 41.1 120.0 26.2 78 -1.8 86 -2.5 0 0.0 0 0.0 10 48
83 A 140 MET M H H X TS+ 0 0 -75.7 -37.0 -179.5 54.9 111.9 27.8 79 -2.4 87 -1.8 0 0.0 0 0.0 8 49
84 A 141 CYS C H H < TS+ 0 0 -58.2 -46.1 -178.6 40.7 115.5 21.0 80 -5.4 0 0.0 0 0.0 0 0.0 8 39
85 A 142 GLU E H H < > TS+ 0 0 -68.1 -50.4 179.6 49.9 112.5 27.2 81 -2.8 88 -1.0 0 0.0 0 0.0 8 49
86 A 143 LEU L H H X > TS+ 0 0 -59.1 -34.1 -179.0 81.7 94.5 34.7 82 -2.5 89 -2.1 0 0.0 90 -0.6 9 56
87 A 144 SER S G h < > TS+ 0 0 -41.6 -40.7 -176.3 55.8 83.8 40.8 83 -1.8 90 -0.7 0 0.0 0 0.0 8 43
88 A 145 GLN Q G G 4 < TS+ 0 0 -74.4 -19.3 -176.4 50.0 106.6 42.1 85 -1.0 0 0.0 0 0.0 0 0.0 7 43
89 A 146 HIS H G G 4 < TS+ 0 0 -101.5 0.2 179.6 66.1 100.3 61.1 86 -2.1 0 0.0 0 0.0 0 0.0 10 53
90 A 147 PHE F g < < T - 0 0 -125.9 143.2 -178.6 -154.4 59.7 164.3 87 -0.7 0 0.0 86 -0.6 0 0.0 12 49
91 A 148 ASP D S S S+ 0 0 -77.0 -47.7 -179.8 25.9 79.8 25.1 62 -3.5 0 0.0 0 0.0 0 0.0 9 41
92 A 149 PHE F E E Ad - 63 0 -121.8 143.8 178.0 -153.1 62.4 159.3 62 -0.9 64 -1.5 0 0.0 94 -0.6 8 42
93 A 150 LEU L E E Ad - 64 0 -122.6 97.6 179.3 -178.7 11.8 146.5 0 0.0 95 -1.2 0 0.0 0 0.0 8 49
94 A 151 ILE I E E Ad + 65 0 -89.5 81.7 -179.1 178.3 11.9 133.5 64 -2.1 66 -1.2 92 -0.6 96 -0.7 11 53
95 A 152 GLU E E E >Ad > T - 66 0 -96.6 119.4 178.0 -141.3 28.4 143.3 93 -1.2 98 -3.1 0 0.0 99 -1.3 11 52
96 A 153 SER S H H > 3 TS+ 0 0 -32.6 -68.3 -179.3 56.6 101.4 29.0 66 -4.0 100 -1.6 94 -0.7 0 0.0 18 47
97 A 154 CYS C H H 4 3 TS+ 0 0 -49.0 -5.5 -179.1 48.2 111.1 57.1 0 0.0 0 0.0 0 0.0 0 0.0 17 40
98 A 155 GLN Q H H 4 < TS+ 0 0 -103.9 -50.9 179.5 29.5 119.0 31.6 95 -3.1 0 0.0 0 0.0 0 0.0 10 34
99 A 156 VAL V H H < TS- 0 0 -92.8 7.8 -179.9 -120.2 106.6 70.2 95 -1.3 0 0.0 0 0.0 0 0.0 9 38
100 A 157 GLY G S h < TS+ 0 0 52.5 73.6 177.2 104.6 74.9 13.7 96 -1.6 0 0.0 0 0.0 0 0.0 10 37
101 A 158 MET M - 0 0 -179.2 82.1 -179.9 -153.3 52.2 104.1 0 0.0 0 0.0 0 0.0 0 0.0 10 37
102 A 159 ILE I t > T - 0 0 -56.9 161.1 177.4 -63.3 36.3 91.2 0 0.0 105 -1.5 0 0.0 0 0.0 12 47
103 A 160 LYS K T T 3 TS+ 0 0 -87.2 143.8 0.5 25.6 115.6 134.4 0 0.0 0 0.0 0 0.0 0 0.0 10 53
104 A 161 PRO P T T 3 TS+ 0 0 -93.6 31.2 177.7 114.9 86.7 144.7 0 0.0 0 0.0 0 0.0 0 0.0 9 44
105 A 162 GLU E h > X T - 0 0 -59.3 116.4 -179.4 -133.4 69.0 116.7 102 -1.5 108 -1.7 0 0.0 109 -0.5 8 37
106 A 163 PRO P H H > 3 TS+ 0 0 -53.0 -4.6 179.6 79.8 94.5 60.6 0 0.0 110 -1.6 0 0.0 0 0.0 8 34
107 A 164 GLN Q H H > 3 TS+ 0 0 -71.1 -36.4 179.8 53.5 89.2 29.8 0 0.0 111 -2.3 0 0.0 0 0.0 7 34
108 A 165 ILE I H H > < TS+ 0 0 -62.6 -46.3 179.3 46.9 109.4 26.5 105 -1.7 112 -3.2 0 0.0 0 0.0 12 49
109 A 166 TYR Y H H X TS+ 0 0 -64.0 -40.6 -179.9 49.6 113.5 24.0 105 -0.5 113 -1.5 0 0.0 0 0.0 10 56
110 A 167 ASN N H H X TS+ 0 0 -63.8 -38.1 -179.5 44.2 115.7 25.5 106 -1.6 114 -1.6 0 0.0 0 0.0 8 42
111 A 168 PHE F H H X TS+ 0 0 -76.0 -36.6 179.8 58.5 105.4 35.1 107 -2.3 115 -2.7 0 0.0 0 0.0 8 40
112 A 169 LEU L H H X TS+ 0 0 -63.0 -32.4 -180.0 46.5 111.0 30.4 108 -3.2 116 -2.9 0 0.0 0 0.0 10 57
113 A 170 LEU L H H X >TS+ 0 0 -76.8 -41.6 -179.8 48.0 111.0 26.3 109 -1.5 117 -3.4 0 0.0 118 -1.1 11 44
114 A 171 ASP D H H < 5TS+ 0 0 -64.5 -38.0 -179.7 44.2 118.6 25.9 110 -1.6 0 0.0 0 0.0 0 0.0 8 26
115 A 172 THR T H H < 5TS+ 0 0 -66.2 -63.1 -179.7 41.1 118.4 6.5 111 -2.7 0 0.0 0 0.0 0 0.0 6 32
116 A 173 LEU L H H < 5TS- 0 0 -55.1 -33.5 179.9 -137.4 104.1 37.0 112 -2.9 0 0.0 0 0.0 0 0.0 7 36
117 A 174 LYS K T h < 5T + 0 0 71.3 66.0 -179.5 96.9 58.1 7.4 113 -3.4 0 0.0 0 0.0 0 0.0 6 29
118 A 175 ALA A S t T - 0 0 -73.7 148.1 179.7 -125.2 38.6 114.8 0 0.0 122 -0.8 0 0.0 0 0.0 7 30
120 A 177 PRO P T T 3 TS+ 0 0 -67.5 -18.0 179.1 55.5 114.9 49.9 0 0.0 142 -0.6 0 0.0 0 0.0 12 38
121 A 178 ASN N T T 3 TS+ 0 0 -86.3 -21.1 -179.8 65.7 96.5 49.2 0 0.0 0 0.0 0 0.0 0 0.0 8 35
122 A 179 GLU E S e < TS+ 0 0 -79.1 -4.7 -178.9 60.5 101.6 61.0 119 -0.8 2 -2.4 0 0.0 0 0.0 10 37
123 A 180 VAL V E E Ab - 2 0 -126.5 157.1 179.7 -149.0 66.5 151.3 0 0.0 142 -1.8 0 0.0 0 0.0 13 52
124 A 181 VAL V E E Abe - 3 142 -128.9 122.5 -178.1 -147.3 15.9 170.9 2 -0.9 4 -2.7 0 0.0 0 0.0 13 60
125 A 182 PHE F E E Abe - 4 143 -97.1 135.6 179.8 -163.5 6.7 138.8 142 -2.9 144 -2.3 0 0.0 127 -0.6 13 75
126 A 183 LEU L E E Abe + 5 144 -118.7 96.5 178.5 152.4 24.4 150.1 4 -1.0 6 -1.0 0 0.0 0 0.0 14 70
127 A 184 ASP D E E A e - 0 145 -118.5 161.0 179.8 -146.9 39.4 144.6 144 -0.9 146 -2.3 125 -0.6 0 0.0 14 60
128 A 185 ASP D S S S+ 0 0 -107.6 6.6 -178.9 59.4 93.7 73.6 0 0.0 0 0.0 0 0.0 0 0.0 11 47
129 A 186 PHE F S S S- 0 0 -108.5 -19.9 179.8 -161.8 73.2 53.9 0 0.0 131 -2.9 0 0.0 0 0.0 8 41
130 A 187 GLY G S t > > TS+ 0 0 61.0 -33.8 179.1 81.3 82.5 84.3 0 0.0 134 -0.7 0 0.0 133 -0.6 8 35
131 A 188 SER S T T 4 3 TS+ 0 0 -73.7 -13.8 178.3 48.0 95.0 49.7 129 -2.9 0 0.0 0 0.0 0 0.0 6 30
132 A 189 ASN N T T 4 3 TS+ 0 0 -99.9 -6.7 -179.6 60.9 105.2 65.4 0 0.0 0 0.0 0 0.0 0 0.0 10 47
133 A 190 LEU L T h > < TS+ 0 0 -97.4 -10.4 -179.6 80.3 82.5 54.1 130 -0.6 137 -2.6 0 0.0 0 0.0 14 47
134 A 191 LYS K H H X TS+ 0 0 -58.7 -63.5 179.8 42.1 96.5 8.0 130 -0.7 138 -3.6 0 0.0 0 0.0 8 32
135 A 192 PRO P H H > TS+ 0 0 -49.5 -41.0 -179.4 56.9 113.6 30.2 0 0.0 139 -3.2 0 0.0 0 0.0 10 38
136 A 193 ALA A H H > >TS+ 0 0 -57.9 -54.7 178.0 34.4 114.1 22.2 0 0.0 141 -1.4 0 0.0 140 -0.5 14 47
137 A 194 ARG R H H < >5TS+ 0 0 -66.0 -41.0 179.6 60.7 116.5 23.6 133 -2.6 140 -1.6 0 0.0 0 0.0 10 37
138 A 195 ASP D H H < 35TS+ 0 0 -47.8 -50.2 -179.5 52.2 100.2 27.6 134 -3.6 0 0.0 0 0.0 0 0.0 7 30
139 A 196 MET M H H < 35TS- 0 0 -63.7 -17.9 -178.5 -91.9 134.2 47.7 135 -3.2 0 0.0 0 0.0 0 0.0 7 32
140 A 197 GLY G T h < <5TS+ 0 0 103.9 39.5 -179.7 146.4 80.7 42.4 137 -1.6 0 0.0 136 -0.5 0 0.0 8 27
141 A 198 MET M t TS+ 0 0 107.5 17.0 -177.7 111.0 111.2 55.6 0 0.0 154 -1.8 0 0.0 0 0.0 12 44
151 A 208 SER S H H > TS+ 0 0 -83.6 -72.7 179.7 24.4 87.5 11.5 0 0.0 155 -0.8 0 0.0 0 0.0 7 35
152 A 209 ALA A H H > TS+ 0 0 -65.1 -18.6 178.6 64.3 126.0 41.8 0 0.0 156 -1.8 0 0.0 0 0.0 8 29
153 A 210 LEU L H H > > TS+ 0 0 -63.3 -80.4 179.8 32.5 106.3 8.0 0 0.0 156 -1.6 0 0.0 157 -1.1 13 46
154 A 211 ARG R H H X 3 TS+ 0 0 -57.7 -2.3 177.7 67.6 114.3 58.7 150 -1.8 158 -2.1 0 0.0 0 0.0 10 47
155 A 212 GLU E H H X 3 TS+ 0 0 -80.8 -46.1 178.5 41.7 102.1 27.1 151 -0.8 159 -1.4 0 0.0 0 0.0 9 32
156 A 213 LEU L H H X < TS+ 0 0 -72.8 -12.0 178.9 59.1 113.9 54.7 152 -1.8 160 -1.7 153 -1.6 0 0.0 9 35
157 A 214 GLU E H H X TS+ 0 0 -78.1 -57.6 179.0 47.9 101.3 19.5 153 -1.1 161 -2.5 0 0.0 0 0.0 10 49
158 A 215 LYS K H H < TS+ 0 0 -51.2 -32.3 -178.9 59.9 110.6 33.6 154 -2.1 0 0.0 0 0.0 0 0.0 10 39
159 A 216 VAL V H H < TS+ 0 0 -61.4 -60.1 -179.7 40.8 106.1 12.1 155 -1.4 0 0.0 0 0.0 0 0.0 8 28
160 A 217 THR T H H < TS+ 0 0 -57.7 -46.4 178.8 2.4 139.7 23.1 156 -1.7 0 0.0 0 0.0 0 0.0 6 33
161 A 218 GLY G S h < TS- 0 0 -105.9 -109.1 178.2 -67.8 105.7 58.9 157 -2.5 0 0.0 0 0.0 0 0.0 7 39
162 A 219 THR T - 0 0 -141.0 -173.7 -176.5 -54.5 58.0 141.9 0 0.0 0 0.0 0 0.0 0 0.0 7 30
163 A 220 GLN Q - 0 0 -78.3 125.6 177.6 -168.4 35.3 120.5 0 0.0 0 0.0 0 0.0 0 0.0 6 29
164 A 221 PHE F - 0 0 -105.3 143.1 -179.8 -117.4 28.6 149.2 0 0.0 0 0.0 0 0.0 0 0.0 8 36
165 A 222 PRO P - 0 0 -67.9 -168.8 179.9 -135.2 8.4 82.8 0 0.0 0 0.0 0 0.0 0 0.0 5 32
166 A 223 GLU E S S S+ 0 0 -113.9 -57.5 177.7 33.6 96.5 43.7 0 0.0 0 0.0 0 0.0 0 0.0 5 29
167 A 224 ALA A S S S+ 0 0 -105.7 92.6 -179.3 172.1 89.8 148.0 0 0.0 0 0.0 0 0.0 0 0.0 4 23
168 A 225 PRO P - 0 0 -96.4 174.9 179.9 -86.1 36.0 112.1 0 0.0 0 0.0 0 0.0 0 0.0 6 32
169 A 226 LEU L - 0 0 -78.6 157.0 179.7 -93.5 53.6 112.2 0 0.0 0 0.0 0 0.0 0 0.0 6 41
170 A 227 PRO P - 0 0 -75.2 144.3 179.2 -81.7 55.3 120.8 0 0.0 0 0.0 0 0.0 0 0.0 8 51
171 A 228 VAL V - 0 0 -44.8 124.2 -179.9 -140.7 43.6 98.8 0 0.0 173 -0.8 0 0.0 0 0.0 7 57
172 A 229 PRO P - 0 0 -98.4 98.1 178.7 -135.4 14.0 145.0 0 0.0 0 0.0 0 0.0 0 0.0 9 52
173 A 230 CYS C - 0 0 -43.2 157.4 178.8 -72.8 42.6 87.0 216 -1.3 0 0.0 171 -0.8 0 0.0 10 54
174 A 231 ASN N - 0 0 150.1 171.5 -1.0 -114.4 1.4 146.5 0 0.0 0 0.0 0 0.0 0 0.0 7 44
175 A 232 PRO P S S S- 0 0 -112.6 -38.0 180.0 -36.2 95.8 142.3 0 0.0 0 0.0 0 0.0 0 0.0 5 36
176 A 233 ASN N S S S+ 0 0 -136.4 19.1 176.0 97.1 109.3 101.4 0 0.0 0 0.0 0 0.0 0 0.0 5 30
177 A 234 ASP D S S S+ 0 0 -96.9 20.4 -177.9 87.7 75.0 87.1 0 0.0 0 0.0 0 0.0 0 0.0 6 27
178 A 235 VAL V S S S- 0 0 -120.6 160.8 179.3 -97.6 87.0 142.7 0 0.0 0 0.0 0 0.0 0 0.0 10 38
179 A 236 SER S E E CF - 195 0 -75.1 147.3 -179.2 -148.5 33.2 118.6 195 -0.9 195 -0.9 0 0.0 181 -0.5 8 31
180 A 237 HIS H E E CF - 194 0 -124.7 105.4 -179.7 -163.9 10.8 152.8 0 0.0 0 0.0 0 0.0 0 0.0 8 35
181 A 238 GLY G E E CF - 193 0 -84.1 159.0 -179.2 -170.1 4.3 116.2 193 -1.7 193 -2.0 179 -0.5 0 0.0 8 40
182 A 239 TYR Y E E CF + 192 0 -152.8 112.4 -179.8 179.6 5.0 152.1 0 0.0 0 0.0 0 0.0 0 0.0 9 39
183 A 240 VAL V E E CF - 191 0 -116.6 138.9 179.1 -148.3 19.3 160.4 191 -2.3 191 -2.6 0 0.0 185 -0.8 10 37
184 A 241 THR T E E CF + 190 0 -111.1 103.2 -177.4 172.9 20.7 153.1 0 0.0 0 0.0 0 0.0 0 0.0 11 35
185 A 242 VAL V E E C* + 0 0 -81.6 -22.2 -178.2 6.1 67.6 48.2 189 -0.9 0 0.0 183 -0.8 0 0.0 11 37
186 A 243 LYS K E E CF > TS- 189 0 -162.7 144.0 -179.6 -79.9 95.4 163.2 189 -2.1 189 -1.3 0 0.0 0 0.0 6 30
187 A 244 PRO P T T 3 TS+ 0 0 -10.6 -86.9 -177.6 14.5 124.7 51.9 0 0.0 0 0.0 0 0.0 0 0.0 6 19
188 A 245 GLY G T T 3 TS+ 0 0 -75.6 -15.4 -174.6 88.5 115.9 42.4 0 0.0 190 -0.5 0 0.0 0 0.0 6 24
189 A 246 ILE I E E CF < T + 186 0 -98.4 121.3 -179.7 163.4 45.5 136.1 186 -1.3 186 -2.1 0 0.0 185 -0.9 10 41
190 A 247 ARG R E E CF - 184 0 -132.2 140.3 -179.7 -141.5 25.5 169.0 188 -0.5 241 -2.9 0 0.0 192 -0.5 12 42
191 A 248 LEU L E E CF - 183 0 -104.4 124.0 179.4 -155.4 13.7 151.7 183 -2.6 183 -2.3 0 0.0 0 0.0 16 53
192 A 249 HIS H E E CF + 182 0 -94.8 152.2 177.7 160.1 22.8 131.6 190 -0.5 233 -2.4 0 0.0 0 0.0 13 49
193 A 250 PHE F E E CFG - 181 232 -158.4 178.1 -179.3 -118.0 33.9 162.6 181 -2.0 181 -1.7 0 0.0 0 0.0 14 55
194 A 251 VAL V E E CFG - 180 231 -128.3 140.5 -176.6 -154.1 24.7 166.9 231 -1.0 231 -0.9 0 0.0 0 0.0 13 53
195 A 252 GLU E E E CFG + 179 230 -122.5 139.7 178.0 159.6 19.2 157.3 179 -0.9 179 -0.9 0 0.0 0 0.0 12 50
196 A 253 MET M E E C G + 0 229 -157.2 132.1 179.7 13.7 46.2 159.9 229 -1.6 229 -3.4 0 0.0 0 0.0 12 48
197 A 254 GLY G S S S- 0 0 93.1 166.5 179.8 -80.3 76.2 94.3 0 0.0 0 0.0 0 0.0 0 0.0 12 44
198 A 255 SER S - 0 0 -118.4 134.1 179.6 -13.2 68.4 161.7 0 0.0 0 0.0 0 0.0 0 0.0 10 34
199 A 256 GLY G S S S+ 0 0 5.6 148.9 0.1 62.4 85.2 46.6 0 0.0 0 0.0 0 0.0 0 0.0 7 34
200 A 257 PRO P S e S- 0 0 -84.8 166.4 -175.1 -119.9 79.5 56.3 0 0.0 228 -2.4 0 0.0 0 0.0 8 38
201 A 258 ALA A E E Ch + 228 0 -77.3 138.4 175.9 172.1 32.0 114.5 0 0.0 271 -1.6 0 0.0 0 0.0 12 50
202 A 259 LEU L E E Chi - 229 271 -144.6 114.1 -179.6 -150.7 19.0 158.6 228 -1.9 230 -2.3 0 0.0 204 -0.6 12 68
203 A 260 CYS C E E C i - 0 272 -90.5 119.0 178.1 -149.6 8.5 141.1 271 -1.4 273 -2.1 0 0.0 205 -0.7 12 79
204 A 261 LEU L E E C i - 0 273 -87.6 113.8 179.9 -162.0 14.7 141.2 202 -0.6 232 -1.0 0 0.0 206 -0.5 13 76
205 A 262 CYS C E E Cai - 232 274 -106.1 122.8 -177.5 -149.5 6.2 151.7 273 -2.4 275 -0.9 203 -0.7 0 0.0 16 75
206 A 263 HIS H - 0 0 -84.3 171.2 -179.9 -134.4 5.4 100.7 232 -0.7 278 -0.5 204 -0.5 0 0.0 18 65
207 A 264 GLY G t > T - 0 0 -116.1 -171.2 -178.7 -27.3 41.1 116.3 0 0.0 210 -3.4 0 0.0 0 0.0 12 62
208 A 265 PHE F T T 3 TS+ 0 0 -90.6 132.6 -1.0 0.8 120.3 133.7 0 0.0 0 0.0 0 0.0 0 0.0 8 67
209 A 266 PRO P T T 3 TS+ 0 0 -109.6 79.9 -176.9 82.3 115.2 102.0 0 0.0 0 0.0 0 0.0 0 0.0 5 72
210 A 267 GLU E t < T - 0 0 -114.7 -140.1 179.6 -135.7 52.2 85.0 207 -3.4 0 0.0 0 0.0 0 0.0 10 68
211 A 268 SER S g > T - 0 0 -167.0 -174.3 179.0 -79.5 44.8 160.7 0 0.0 214 -1.1 0 0.0 0 0.0 14 69
212 A 269 TRP W G G > TS+ 0 0 -71.6 -24.8 -177.7 71.8 120.9 38.6 0 0.0 215 -1.7 0 0.0 0 0.0 14 68
213 A 270 PHE F G G > TS+ 0 0 -64.7 -15.7 178.5 74.3 80.9 44.2 0 0.0 216 -1.5 0 0.0 0 0.0 7 66
214 A 271 SER S G G X TS+ 0 0 -64.6 -34.7 178.4 51.0 93.5 29.2 211 -1.1 217 -0.5 0 0.0 0 0.0 10 71
215 A 272 TRP W G G > X TS+ 0 0 -83.5 9.1 -179.4 120.3 74.3 70.1 212 -1.7 219 -3.1 0 0.0 218 -2.0 13 69
216 A 273 ARG R G G 4 < TS+ 0 0 -40.4 -43.4 -178.1 47.3 75.7 32.6 213 -1.5 173 -1.3 0 0.0 0 0.0 11 60
217 A 274 TYR Y G G 4 < TS+ 0 0 -75.8 -21.8 -178.4 39.7 118.0 42.9 214 -0.5 0 0.0 0 0.0 0 0.0 14 52
218 A 275 GLN Q T h > < TS+ 0 0 -96.8 -30.0 179.7 76.0 98.1 38.1 215 -2.0 222 -2.8 0 0.0 0 0.0 12 62
219 A 276 ILE I H H X TS+ 0 0 -45.1 -59.6 179.5 36.4 102.3 25.3 215 -3.1 223 -1.5 0 0.0 0 0.0 13 64
220 A 277 PRO P H H > > TS+ 0 0 -58.3 -70.0 -179.4 49.6 116.9 4.7 0 0.0 224 -2.6 0 0.0 223 -1.6 13 58
221 A 278 ALA A H H > 3 TS+ 0 0 -35.7 -53.2 -179.1 49.8 111.6 33.0 0 0.0 225 -2.4 0 0.0 0 0.0 11 60
222 A 279 LEU L H H < 3>TS+ 0 0 -59.8 -36.8 179.4 49.7 110.5 31.1 218 -2.8 227 -0.7 0 0.0 0 0.0 14 56
223 A 280 ALA A H H X X5TS+ 0 0 -63.0 -53.4 179.4 45.3 114.2 14.0 220 -1.6 226 -2.3 219 -1.5 227 -1.4 13 52
224 A 281 GLN Q H H < 35TS+ 0 0 -59.6 -29.3 179.3 69.3 99.7 38.6 220 -2.6 0 0.0 0 0.0 0 0.0 10 49
225 A 282 ALA A T h < 35TS- 0 0 -66.0 -7.9 -179.7 -92.5 132.1 51.9 221 -2.4 0 0.0 0 0.0 0 0.0 7 44
226 A 283 GLY G T T 4 <5TS+ 0 0 101.0 39.0 179.7 118.4 86.8 35.3 223 -2.3 0 0.0 0 0.0 0 0.0 10 40
227 A 284 PHE F t < T - 0 0 -53.3 155.2 178.2 -69.8 38.1 91.7 232 -0.8 237 -2.6 0 0.0 0 0.0 11 76
235 A 292 LYS K T T 3 TS+ 0 0 -46.2 134.2 -179.3 21.7 125.3 97.0 0 0.0 0 0.0 0 0.0 0 0.0 12 70
236 A 293 GLY G T T 3 TS+ 0 0 86.6 -5.4 -177.9 110.3 105.4 66.7 241 -3.4 0 0.0 0 0.0 0 0.0 12 58
237 A 294 TYR Y S t X TS- 0 0 -114.0 150.5 178.8 -54.1 80.5 144.4 234 -2.6 240 -2.3 0 0.0 0 0.0 16 55
238 A 295 GLY G T T 3 TS+ 0 0 34.2 -109.3 -177.6 3.1 120.5 87.0 0 0.0 0 0.0 0 0.0 0 0.0 10 50
239 A 296 ASP D T T 3 TS+ 0 0 -89.1 0.4 177.2 81.1 113.7 63.1 0 0.0 0 0.0 0 0.0 0 0.0 10 45
240 A 297 SER S S t < TS- 0 0 -97.4 170.2 -179.6 -68.4 97.3 121.6 237 -2.3 0 0.0 0 0.0 0 0.0 15 52
241 A 298 SER S - 0 0 -59.5 146.2 -179.4 -165.3 38.9 103.7 190 -2.9 236 -3.4 0 0.0 0 0.0 11 48
242 A 299 SER S - 0 0 -128.3 61.4 -179.2 -171.7 10.7 122.2 0 0.0 0 0.0 0 0.0 0 0.0 10 48
243 A 300 PRO P - 0 0 -62.6 141.5 180.0 -137.3 21.5 110.6 0 0.0 0 0.0 0 0.0 0 0.0 8 41
244 A 301 PRO P S S S+ 0 0 -62.6 -41.5 -178.9 98.7 71.9 32.2 0 0.0 0 0.0 0 0.0 0 0.0 7 33
245 A 302 GLU E - 0 0 -52.2 148.0 -179.5 -142.9 66.3 95.5 0 0.0 0 0.0 0 0.0 0 0.0 8 33
246 A 303 ILE I S g > TS+ 0 0 -81.7 -46.0 -179.1 62.0 95.9 23.1 0 0.0 249 -3.9 0 0.0 0 0.0 11 36
247 A 304 GLU E G G > TS+ 0 0 -50.1 -24.6 -178.5 74.5 92.4 36.4 0 0.0 250 -1.7 0 0.0 0 0.0 6 36
248 A 305 GLU E G G 3 TS+ 0 0 -64.4 -14.2 -179.2 46.5 95.7 50.2 0 0.0 0 0.0 0 0.0 0 0.0 8 42
249 A 306 TYR Y G G < TS+ 0 0 -115.5 17.4 178.6 138.0 76.0 79.8 246 -3.9 0 0.0 0 0.0 0 0.0 13 53
250 A 307 ALA A h > < T - 0 0 -58.0 148.7 -179.8 -124.0 61.8 107.0 247 -1.7 254 -2.0 0 0.0 0 0.0 12 45
251 A 308 MET M H H > TS+ 0 0 -64.8 -39.9 179.5 56.0 112.2 26.2 0 0.0 255 -2.6 0 0.0 0 0.0 10 57
252 A 309 GLU E H H > TS+ 0 0 -57.1 -40.3 179.5 47.4 109.8 28.1 0 0.0 256 -1.4 0 0.0 0 0.0 8 45
253 A 310 LEU L H H > TS+ 0 0 -69.1 -42.6 179.5 47.6 112.4 30.0 0 0.0 257 -2.7 0 0.0 0 0.0 9 49
254 A 311 LEU L H H X TS+ 0 0 -68.0 -41.1 -179.1 49.1 111.5 26.6 250 -2.0 258 -0.8 0 0.0 0 0.0 11 64
255 A 312 CYS C H H X TS+ 0 0 -66.8 -36.7 179.3 44.5 115.9 29.6 251 -2.6 259 -1.1 0 0.0 0 0.0 12 59
256 A 313 LYS K H H X > TS+ 0 0 -73.5 -44.0 178.7 52.4 110.5 22.6 252 -1.4 260 -2.4 0 0.0 259 -0.6 8 46
257 A 314 GLU E H H X 3 TS+ 0 0 -62.8 -16.9 179.5 61.9 104.6 44.0 253 -2.7 261 -1.4 0 0.0 0 0.0 9 50
258 A 315 MET M H H X 3 TS+ 0 0 -75.4 -39.5 179.7 45.0 103.5 27.4 254 -0.8 262 -1.7 0 0.0 0 0.0 8 68
259 A 316 VAL V H H X < TS+ 0 0 -70.3 -38.4 178.5 56.1 109.5 25.1 255 -1.1 263 -2.7 256 -0.6 0 0.0 9 50
260 A 317 THR T H H X TS+ 0 0 -58.1 -39.8 178.8 54.7 104.8 24.4 256 -2.4 264 -2.4 0 0.0 0 0.0 9 39
261 A 318 PHE F H H X TS+ 0 0 -60.3 -46.2 179.0 43.7 110.3 21.9 257 -1.4 265 -1.4 0 0.0 0 0.0 12 52
262 A 319 LEU L H H X >TS+ 0 0 -65.2 -40.5 -178.1 56.2 112.0 23.3 258 -1.7 267 -2.9 0 0.0 266 -0.5 11 51
263 A 320 ASP D H H < >5TS+ 0 0 -55.8 -58.2 178.9 45.2 107.2 18.7 259 -2.7 266 -1.7 0 0.0 0 0.0 9 28
264 A 321 LYS K H H < 35TS+ 0 0 -55.6 -35.0 -179.2 52.3 113.4 33.2 260 -2.4 0 0.0 0 0.0 0 0.0 10 28
265 A 322 LEU L H H < 35TS- 0 0 -79.7 -7.2 179.8 -120.9 115.8 55.1 261 -1.4 0 0.0 0 0.0 0 0.0 7 36
266 A 323 GLY G T h < <5T + 0 0 74.7 24.0 179.1 140.3 64.5 43.0 263 -1.7 0 0.0 262 -0.5 0 0.0 6 25
267 A 324 ILE I t T - 0 299 -148.0 145.6 -179.6 -17.9 59.5 170.4 205 -0.9 278 -1.2 0 0.0 0 0.0 14 70
276 A 333 ASP D T h > 3 TS- 0 0 58.6 -133.5 -179.5 -4.1 135.6 108.8 299 -1.2 280 -1.1 0 0.0 0 0.0 13 62
277 A 334 TRP W H H > > TS+ 0 0 -55.6 -44.1 -179.5 54.7 138.0 28.5 0 0.0 281 -1.6 0 0.0 280 -0.6 12 62
278 A 335 ALA A H H > < TS+ 0 0 -58.7 -37.6 178.0 66.5 97.0 30.9 275 -1.2 282 -4.8 206 -0.5 0 0.0 11 68
279 A 336 GLY G H H > 3 TS+ 0 0 -48.8 -45.1 177.7 48.1 102.3 25.0 0 0.0 283 -2.1 0 0.0 0 0.0 19 69
280 A 337 VAL V H H X X TS+ 0 0 -57.3 -62.0 179.9 44.9 113.7 8.3 276 -1.1 284 -1.9 277 -0.6 283 -0.7 14 63
281 A 338 MET M H H X 3 TS+ 0 0 -46.5 -52.3 178.4 56.1 110.4 26.5 277 -1.6 285 -2.7 0 0.0 0 0.0 12 67
282 A 339 VAL V H H X 3 TS+ 0 0 -49.9 -45.2 -179.7 46.7 107.4 30.1 278 -4.8 286 -2.3 0 0.0 0 0.0 16 70
283 A 340 TRP W H H X < TS+ 0 0 -70.2 -28.0 179.1 51.5 113.3 37.8 279 -2.1 287 -1.6 280 -0.7 0 0.0 12 73
284 A 341 ASN N H H X TS+ 0 0 -74.0 -35.4 178.6 55.4 104.7 31.5 280 -1.9 288 -2.8 0 0.0 0 0.0 11 68
285 A 342 MET M H H X TS+ 0 0 -58.0 -52.3 179.8 46.3 109.9 15.6 281 -2.7 289 -3.1 0 0.0 0 0.0 11 65
286 A 343 ALA A H H < TS+ 0 0 -57.5 -36.8 -177.1 48.3 115.6 29.8 282 -2.3 0 0.0 0 0.0 0 0.0 13 60
287 A 344 LEU L H H < TS+ 0 0 -78.1 -32.0 -178.4 25.9 123.8 35.0 283 -1.6 0 0.0 0 0.0 0 0.0 11 60
288 A 345 PHE F H H < TS+ 0 0 -104.6 -23.9 -178.9 30.3 132.3 44.1 284 -2.8 0 0.0 0 0.0 0 0.0 7 46
289 A 346 TYR Y h < T + 0 0 -136.1 74.9 180.0 154.9 59.7 133.0 285 -3.1 0 0.0 0 0.0 0 0.0 9 46
290 A 347 PRO P S t > TS+ 0 0 -71.3 -30.7 -179.9 65.1 71.7 31.6 0 0.0 293 -1.0 0 0.0 0 0.0 10 36
291 A 348 GLU E T T 3 TS+ 0 0 -54.7 -48.9 -177.7 42.7 104.7 25.8 0 0.0 0 0.0 0 0.0 0 0.0 6 33
292 A 349 ARG R T e 3 TS+ 0 0 -80.6 -2.6 -179.0 84.2 101.8 61.4 0 0.0 270 -2.3 0 0.0 294 -0.7 9 43
293 A 350 VAL V E E Cj < T + 270 0 -108.5 109.9 177.7 173.7 44.2 152.5 290 -1.0 0 0.0 0 0.0 0 0.0 14 48
294 A 351 ARG R E E C* S- 0 0 -75.0 -34.6 -179.9 -17.7 78.6 32.0 270 -3.0 0 0.0 292 -0.7 0 0.0 12 46
295 A 352 ALA A E E Cj - 271 0 -162.2 170.1 179.1 -141.2 57.3 167.4 270 -1.0 272 -3.2 0 0.0 0 0.0 12 56
296 A 353 VAL V E E Cjk + 272 430 -141.3 143.5 178.3 175.4 14.3 172.7 429 -1.8 431 -1.0 0 0.0 0 0.0 16 67
297 A 354 ALA A E E Cjk - 273 431 -145.2 141.7 176.6 -166.2 8.6 169.7 272 -1.6 274 -3.1 0 0.0 0 0.0 14 74
298 A 355 SER S E E Cjk - 274 432 -133.3 141.0 179.6 -149.8 10.3 176.1 431 -1.8 433 -2.2 0 0.0 300 -0.5 17 70
299 A 356 LEU L E E Cjk S- 275 433 -110.2 124.4 -179.6 -22.8 80.1 163.7 274 -1.7 301 -2.4 0 0.0 276 -1.2 14 74
300 A 357 ASN N S e S+ 0 0 74.2 -55.5 -177.7 101.7 111.6 105.7 433 -3.0 0 0.0 298 -0.5 0 0.0 17 64
301 A 358 THR T - 0 0 -72.0 119.3 179.8 -157.7 58.0 117.2 299 -2.4 0 0.0 0 0.0 0 0.0 13 62
302 A 359 PRO P - 0 0 -83.3 174.7 178.2 -96.9 32.5 109.2 0 0.0 304 -0.8 0 0.0 0 0.0 13 58
303 A 360 PHE F + 0 0 -94.0 110.1 180.0 179.2 47.0 150.1 0 0.0 0 0.0 0 0.0 0 0.0 8 62
304 A 361 MET M - 0 0 -117.0 78.8 179.3 -166.5 7.7 132.3 302 -0.8 0 0.0 0 0.0 0 0.0 7 59
305 A 362 PRO P - 0 0 -59.1 149.3 -179.6 -109.2 26.6 106.0 0 0.0 0 0.0 0 0.0 0 0.0 7 52
306 A 363 PRO P - 0 0 -81.1 161.5 177.1 -115.9 20.1 109.8 0 0.0 0 0.0 0 0.0 0 0.0 10 41
307 A 364 ASP D t > T - 0 0 -96.8 133.3 -179.6 -144.7 14.9 145.4 0 0.0 310 -1.1 0 0.0 0 0.0 8 29
308 A 365 PRO P T T 3 TS+ 0 0 -65.0 -36.2 -178.7 46.6 99.9 34.6 0 0.0 0 0.0 0 0.0 0 0.0 6 24
309 A 366 ASP D T T 3 TS+ 0 0 -99.2 28.4 -178.9 76.2 101.5 91.2 0 0.0 0 0.0 0 0.0 0 0.0 4 17
310 A 367 VAL V S t < TS- 0 0 -144.8 101.8 178.0 -124.0 83.1 145.8 307 -1.1 0 0.0 0 0.0 0 0.0 8 24
311 A 368 SER S h > T - 0 0 -42.4 129.0 -179.3 -133.0 22.4 99.1 0 0.0 315 -1.2 0 0.0 0 0.0 9 24
312 A 369 PRO P H H > TS+ 0 0 -55.1 -42.2 -179.7 58.7 103.6 30.0 0 0.0 316 -0.8 0 0.0 0 0.0 11 31
313 A 370 MET M H H > > TS+ 0 0 -55.2 -51.3 -179.4 56.1 98.8 24.0 0 0.0 317 -2.5 0 0.0 316 -1.5 8 34
314 A 371 LYS K H H > 3 TS+ 0 0 -54.0 -37.9 179.5 58.5 100.9 32.1 0 0.0 318 -2.5 0 0.0 0 0.0 8 24
315 A 372 VAL V H H X 3 TS+ 0 0 -65.7 -24.8 178.5 44.6 109.4 37.7 311 -1.2 319 -1.6 0 0.0 0 0.0 9 29
316 A 373 ILE I H H < < TS+ 0 0 -81.5 -44.1 -178.8 51.7 111.9 24.1 313 -1.5 0 0.0 312 -0.8 0 0.0 12 38
317 A 374 ARG R H H < TS+ 0 0 -59.6 -33.4 178.6 50.8 111.0 33.4 313 -2.5 0 0.0 0 0.0 0 0.0 10 29
318 A 375 SER S H H < TS+ 0 0 -69.2 -60.1 179.7 77.9 92.3 10.7 314 -2.5 0 0.0 0 0.0 0 0.0 6 22
319 A 376 ILE I h < > T - 0 0 -57.2 122.8 -179.1 -154.1 68.7 110.4 315 -1.6 322 -1.1 0 0.0 0 0.0 8 29
320 A 377 PRO P G T > TS+ 0 0 -68.9 -29.6 -179.6 60.0 89.9 40.9 0 0.0 323 -0.8 0 0.0 0 0.0 8 28
321 A 378 VAL V G T 3 TS+ 0 0 -86.9 14.2 178.7 63.4 95.1 76.4 0 0.0 0 0.0 0 0.0 0 0.0 9 34
322 A 379 PHE F G h > < T + 0 0 -121.7 24.6 -179.8 113.7 64.5 91.9 319 -1.1 326 -0.8 0 0.0 0 0.0 12 40
323 A 380 ASN N H H > X TS+ 0 0 -61.0 -47.7 -180.0 55.4 74.2 16.7 361 -0.8 326 -1.9 320 -0.8 327 -1.9 15 38
324 A 381 TYR Y H H > 3 TS+ 0 0 -52.6 -37.7 180.0 63.1 98.4 31.7 361 -2.1 328 -2.9 0 0.0 0 0.0 14 51
325 A 382 GLN Q H H > 3 TS+ 0 0 -58.5 -30.1 179.9 45.3 106.0 34.1 0 0.0 329 -1.1 0 0.0 0 0.0 10 52
326 A 383 LEU L H H < < TS+ 0 0 -79.0 -40.3 177.5 55.8 108.2 28.5 323 -1.9 0 0.0 322 -0.8 0 0.0 11 43
327 A 384 TYR Y H H < > TS+ 0 0 -50.8 -61.3 179.8 48.9 108.6 10.6 323 -1.9 330 -1.9 0 0.0 0 0.0 14 46
328 A 385 PHE F H H < 3 TS+ 0 0 -47.3 -39.1 -179.0 84.4 89.3 37.7 324 -2.9 0 0.0 0 0.0 0 0.0 12 49
329 A 386 GLN Q T h < 3 TS+ 0 0 -42.0 -23.4 -179.0 78.2 77.8 49.6 325 -1.1 0 0.0 0 0.0 0 0.0 8 46
330 A 387 GLU E S t > X TS- 0 0 -106.5 117.5 179.7 -124.2 84.8 152.0 327 -1.9 334 -1.0 0 0.0 333 -0.5 9 35
331 A 388 PRO P T T 4 3 TS+ 0 0 -54.6 125.0 179.0 11.1 87.9 106.0 0 0.0 0 0.0 0 0.0 0 0.0 8 35
332 A 389 GLY G T h > 3 TS+ 0 0 99.3 -39.5 -177.7 83.4 111.8 102.6 0 0.0 336 -2.8 0 0.0 0 0.0 7 31
333 A 390 VAL V H H > < TS+ 0 0 -61.2 -71.0 178.8 31.7 94.6 14.2 330 -0.5 337 -1.8 0 0.0 0 0.0 9 33
334 A 391 ALA A H H X TS+ 0 0 -59.1 -36.4 -179.5 57.7 120.0 28.7 330 -1.0 338 -3.0 0 0.0 0 0.0 12 46
335 A 392 GLU E H H > TS+ 0 0 -54.3 -62.5 -179.4 50.1 104.1 10.2 0 0.0 339 -3.6 0 0.0 0 0.0 12 47
336 A 393 ALA A H H X TS+ 0 0 -44.7 -42.2 -179.6 45.7 114.5 34.9 332 -2.8 340 -1.5 0 0.0 0 0.0 8 33
337 A 394 GLU E H H < TS+ 0 0 -68.8 -56.8 -179.1 39.4 117.5 14.7 333 -1.8 0 0.0 0 0.0 0 0.0 9 43
338 A 395 LEU L H H < TS+ 0 0 -62.8 -41.6 -179.6 49.4 117.6 26.6 334 -3.0 0 0.0 0 0.0 0 0.0 10 58
339 A 396 GLU E H H < > TS+ 0 0 -67.4 -37.2 -178.4 84.8 88.6 29.1 335 -3.6 342 -0.6 0 0.0 0 0.0 10 41
340 A 397 LYS K T h < 3 TS+ 0 0 -33.2 -55.9 175.9 1.0 114.9 39.2 336 -1.5 0 0.0 0 0.0 0 0.0 6 31
341 A 398 ASN N T h > 3 T - 0 0 -142.6 97.0 -178.1 -171.9 69.5 142.5 0 0.0 345 -2.0 0 0.0 0 0.0 7 34
342 A 399 MET M H H > < TS+ 0 0 -59.2 -34.1 179.9 67.2 80.2 36.7 339 -0.6 346 -1.6 0 0.0 0 0.0 9 43
343 A 400 SER S H H > > TS+ 0 0 -53.2 -58.8 178.8 35.7 109.0 14.3 0 0.0 347 -1.9 0 0.0 346 -0.8 9 43
344 A 401 ARG R H H > 3 TS+ 0 0 -56.8 -61.5 178.9 66.4 109.0 8.6 0 0.0 348 -2.9 0 0.0 0 0.0 10 48
345 A 402 THR T H H X 3 TS+ 0 0 -29.8 -38.0 -178.8 34.9 110.8 44.7 341 -2.0 349 -1.4 0 0.0 0 0.0 11 53
346 A 403 PHE F H H X < TS+ 0 0 -91.9 -38.9 179.6 55.1 112.5 28.7 342 -1.6 350 -3.1 343 -0.8 0 0.0 11 61
347 A 404 LYS K H H < TS+ 0 0 -59.2 -31.9 179.4 48.9 113.7 32.4 343 -1.9 0 0.0 0 0.0 0 0.0 13 52
348 A 405 SER S H H < TS+ 0 0 -70.5 -55.7 -179.7 40.8 114.5 17.0 344 -2.9 0 0.0 0 0.0 0 0.0 13 54
349 A 406 PHE F H H < TS+ 0 0 -61.0 -53.4 -178.9 60.2 109.6 19.3 345 -1.4 351 -1.0 0 0.0 0 0.0 8 67
350 A 407 PHE F S h < TS+ 0 0 -88.6 103.3 179.0 125.1 70.6 135.1 346 -3.1 0 0.0 0 0.0 0 0.0 10 62
351 A 408 ARG R - 0 0 -148.5 154.4 -179.6 -102.3 58.3 161.2 349 -1.0 0 0.0 0 0.0 0 0.0 15 48
352 A 409 ALA A - 0 0 -70.4 -176.2 179.2 -101.3 36.7 88.4 0 0.0 0 0.0 0 0.0 0 0.0 12 39
353 A 410 SER S S S S+ 0 0 -79.1 -25.4 179.6 53.6 120.7 40.7 0 0.0 355 -0.5 0 0.0 0 0.0 10 39
354 A 411 ASP D S S S+ 0 0 -107.3 63.3 -177.7 91.4 93.2 122.0 0 0.0 0 0.0 0 0.0 0 0.0 5 32
355 A 412 GLU E - 0 0 -155.9 148.3 178.3 -135.6 60.3 173.2 353 -0.5 0 0.0 0 0.0 0 0.0 8 30
356 A 413 THR T S S S+ 0 0 -89.0 -166.9 179.4 79.4 72.9 95.2 0 0.0 0 0.0 0 0.0 0 0.0 5 32
357 A 414 GLY G S S S+ 0 0 77.5 17.5 -177.9 169.0 73.4 49.4 0 0.0 0 0.0 0 0.0 0 0.0 11 33
358 A 415 PHE F - 0 0 -49.6 -169.8 -178.8 -94.2 35.2 58.5 0 0.0 0 0.0 0 0.0 0 0.0 10 44
359 A 416 ILE I - 0 0 -118.2 140.7 -179.2 -121.8 27.9 158.1 0 0.0 361 -1.7 0 0.0 0 0.0 10 55
360 A 417 ALA A t > T + 0 0 -81.6 60.3 179.8 150.9 49.6 112.8 370 -1.3 364 -1.0 0 0.0 0 0.0 13 42
361 A 418 VAL V T T 4 TS+ 0 0 -58.6 -32.5 -178.9 40.0 76.3 37.1 359 -1.7 324 -2.1 0 0.0 323 -0.8 12 48
362 A 419 HIS H T T 4 TS+ 0 0 -80.6 -65.3 -178.3 28.3 125.2 17.6 0 0.0 0 0.0 0 0.0 0 0.0 10 33
363 A 420 LYS K T h > TS+ 0 0 -91.8 22.2 178.0 121.2 79.8 83.5 0 0.0 367 -2.5 0 0.0 0 0.0 11 31
364 A 421 ALA A H H X >TS+ 0 0 -48.6 -57.5 174.4 47.2 78.5 21.5 360 -1.0 369 -1.8 0 0.0 368 -1.3 14 38
365 A 422 THR T H H 4 5TS+ 0 0 -86.8 130.4 -178.2 42.0 112.9 147.6 0 0.0 0 0.0 0 0.0 0 0.0 11 32
366 A 423 GLU E H H 4 5TS+ 0 0 127.8 -63.0 177.9 38.7 124.1 133.5 0 0.0 0 0.0 0 0.0 0 0.0 5 25
367 A 424 ILE I H H < 5TS- 0 0 -85.6 -10.4 178.8 -135.3 108.5 48.4 363 -2.5 0 0.0 0 0.0 0 0.0 7 25
368 A 425 GLY G T h < 5TS+ 0 0 57.1 63.9 -179.6 64.2 70.5 12.3 364 -1.3 0 0.0 0 0.0 0 0.0 9 32
369 A 426 GLY G t TS+ 0 0 -128.5 -12.3 -178.4 103.3 82.0 60.3 0 0.0 374 -2.6 0 0.0 0 0.0 11 47
372 A 429 VAL V T T 3 TS+ 0 0 -46.3 -24.6 -178.2 43.7 90.5 49.5 0 0.0 0 0.0 0 0.0 0 0.0 8 39
373 A 430 ASN N T T 3 TS+ 0 0 -98.4 -15.6 -177.7 100.4 96.3 55.5 0 0.0 0 0.0 0 0.0 0 0.0 9 30
374 A 431 THR T S t < TS- 0 0 -76.4 142.0 179.0 -101.2 83.5 116.6 371 -2.6 0 0.0 0 0.0 0 0.0 11 39
375 A 432 PRO P - 0 0 -52.1 170.2 -178.4 -120.0 28.3 90.2 0 0.0 0 0.0 0 0.0 0 0.0 6 31
376 A 433 GLU E S S S+ 0 0 -87.4 -30.1 175.7 24.4 108.1 38.2 0 0.0 0 0.0 0 0.0 0 0.0 5 28
377 A 434 ASP D S S S- 0 0 -134.1 78.6 179.9 -149.2 90.5 134.7 0 0.0 0 0.0 0 0.0 0 0.0 5 29
378 A 435 PRO P - 0 0 -50.0 120.5 178.1 -112.7 23.8 105.0 0 0.0 0 0.0 0 0.0 0 0.0 10 35
379 A 436 ASN N - 0 0 -56.3 123.0 -178.7 -97.0 50.8 116.2 0 0.0 0 0.0 0 0.0 0 0.0 6 29
380 A 437 LEU L - 0 0 -50.5 127.9 -179.6 -103.6 43.3 100.2 0 0.0 0 0.0 0 0.0 0 0.0 8 35
381 A 438 SER S t > T - 0 0 -51.3 147.8 178.8 -131.0 14.7 96.2 0 0.0 384 -1.0 0 0.0 0 0.0 11 39
382 A 439 LYS K T T 3 TS+ 0 0 -79.2 2.0 -177.3 67.6 108.1 64.0 0 0.0 0 0.0 0 0.0 0 0.0 7 31
383 A 440 ILE I T T 3 TS+ 0 0 -96.7 -16.2 179.7 36.9 103.7 53.5 0 0.0 0 0.0 0 0.0 0 0.0 9 47
384 A 441 THR T S t < TS- 0 0 -132.7 169.4 179.0 -130.4 71.5 147.3 381 -1.0 0 0.0 0 0.0 0 0.0 11 46
385 A 442 THR T h > T - 0 0 -118.1 153.7 -178.8 -112.4 30.9 149.2 0 0.0 389 -3.1 0 0.0 0 0.0 9 35
386 A 443 GLU E H H > TS+ 0 0 -54.5 -33.0 -179.6 49.9 123.1 30.5 0 0.0 390 -2.6 0 0.0 0 0.0 7 27
387 A 444 GLU E H H > TS+ 0 0 -69.8 -46.5 -179.6 49.7 108.8 20.9 0 0.0 391 -1.7 0 0.0 0 0.0 6 30
388 A 445 GLU E H H > TS+ 0 0 -59.5 -39.8 -179.2 47.5 113.6 27.4 0 0.0 392 -1.4 0 0.0 0 0.0 8 44
389 A 446 ILE I H H X TS+ 0 0 -64.6 -51.8 -178.0 55.7 107.2 14.4 385 -3.1 393 -1.7 0 0.0 0 0.0 12 43
390 A 447 GLU E H H X TS+ 0 0 -51.6 -32.5 178.4 59.7 101.0 40.2 386 -2.6 394 -2.3 0 0.0 0 0.0 9 36
391 A 448 PHE F H H X TS+ 0 0 -59.9 -58.8 179.4 47.4 105.4 8.4 387 -1.7 395 -3.0 0 0.0 0 0.0 8 40
392 A 449 TYR Y H H X TS+ 0 0 -51.3 -35.6 179.6 56.1 109.2 36.7 388 -1.4 396 -2.4 0 0.0 0 0.0 11 53
393 A 450 ILE I H H X TS+ 0 0 -62.5 -55.5 -179.2 40.7 111.5 12.9 389 -1.7 397 -2.2 0 0.0 0 0.0 11 42
394 A 451 GLN Q H H X TS+ 0 0 -58.2 -43.6 -179.1 55.6 113.8 23.5 390 -2.3 398 -0.7 0 0.0 0 0.0 8 36
395 A 452 GLN Q H H < > TS+ 0 0 -55.6 -46.3 -178.2 36.6 115.7 23.5 391 -3.0 398 -0.7 0 0.0 0 0.0 11 47
396 A 453 PHE F H H X 3 TS+ 0 0 -82.4 -19.4 178.5 75.8 99.8 47.0 392 -2.4 400 -3.3 0 0.0 0 0.0 11 50
397 A 454 LYS K H H < 3 TS+ 0 0 -63.2 -17.1 180.0 50.8 99.4 46.1 393 -2.2 0 0.0 0 0.0 0 0.0 7 36
398 A 455 LYS K T h < < TS+ 0 0 -90.8 -31.2 -178.0 22.3 123.4 40.6 395 -0.7 0 0.0 394 -0.7 0 0.0 8 34
399 A 456 THR T T T 4 TS- 0 0 -112.6 -16.0 -176.8 -152.5 84.8 53.7 0 0.0 0 0.0 0 0.0 0 0.0 12 44
400 A 457 GLY G t < T - 0 0 70.7 -150.5 -179.2 -75.5 44.6 117.7 396 -3.3 0 0.0 0 0.0 0 0.0 9 47
401 A 458 PHE F S h > TS+ 0 0 -125.2 -6.7 -178.4 91.6 106.2 59.9 0 0.0 405 -2.9 0 0.0 0 0.0 10 58
402 A 459 ARG R H H > TS+ 0 0 -52.9 -66.0 -179.8 44.2 91.7 12.8 0 0.0 406 -2.5 0 0.0 0 0.0 12 49
403 A 460 GLY G H H 4 TS+ 0 0 -44.0 -54.7 -180.0 45.7 116.8 27.0 0 0.0 0 0.0 0 0.0 0 0.0 17 56
404 A 461 PRO P H H 4 > TS+ 0 0 -59.5 -39.9 -178.9 49.4 114.1 24.8 0 0.0 407 -1.2 0 0.0 0 0.0 12 63
405 A 462 LEU L H H X > TS+ 0 0 -67.5 -33.7 -179.0 74.5 92.8 32.2 401 -2.9 408 -2.4 0 0.0 409 -1.0 11 56
406 A 463 ASN N T h < 3 TS+ 0 0 -57.3 -8.7 179.4 79.7 77.7 55.0 402 -2.5 0 0.0 0 0.0 0 0.0 11 52
407 A 464 TRP W T T 4 < TS+ 0 0 -64.1 -38.4 179.8 43.0 97.1 29.6 404 -1.2 0 0.0 0 0.0 0 0.0 12 61
408 A 465 TYR Y T T 4 X TS+ 0 0 -71.1 -47.3 -177.6 73.2 100.3 23.5 405 -2.4 410 -1.7 0 0.0 411 -1.2 9 57
409 A 466 ARG R T T < 3 TS+ 0 0 -61.9 27.6 -179.8 69.0 82.0 85.5 405 -1.0 0 0.0 0 0.0 0 0.0 10 48
410 A 467 ASN N T h > 3 T + 0 0 -133.0 18.0 178.3 130.5 56.4 77.7 408 -1.7 414 -2.9 0 0.0 0 0.0 13 45
411 A 468 THR T H H > < TS+ 0 0 -32.9 -56.5 -178.2 45.5 70.9 38.8 408 -1.2 415 -2.0 0 0.0 0 0.0 9 49
412 A 469 GLU E H H > TS+ 0 0 -60.6 -68.0 -179.6 36.0 118.2 11.5 0 0.0 416 -2.8 0 0.0 0 0.0 9 38
413 A 470 ARG R H H > TS+ 0 0 -59.1 -38.6 177.3 58.4 113.7 31.8 0 0.0 417 -3.2 0 0.0 0 0.0 8 36
414 A 471 ASN N H H X TS+ 0 0 -53.5 -49.9 179.2 45.7 110.7 12.4 410 -2.9 418 -2.6 0 0.0 0 0.0 11 50
415 A 472 TRP W H H X TS+ 0 0 -54.1 -59.2 179.9 50.0 111.7 14.7 411 -2.0 419 -1.5 0 0.0 0 0.0 10 39
416 A 473 LYS K H H < TS+ 0 0 -47.8 -43.6 -178.8 46.1 114.5 31.3 412 -2.8 0 0.0 0 0.0 0 0.0 8 31
417 A 474 TRP W H H < > TS+ 0 0 -65.6 -64.4 -178.8 48.5 110.3 6.7 413 -3.2 420 -3.0 0 0.0 0 0.0 8 38
418 A 475 SER S H H < > TS+ 0 0 -53.1 -17.6 -179.7 75.7 95.4 49.1 414 -2.6 421 -1.3 0 0.0 0 0.0 11 44
419 A 476 CYS C G h < > TS+ 0 0 -71.1 -10.1 -179.3 72.3 81.7 49.9 415 -1.5 422 -0.9 0 0.0 0 0.0 11 34
420 A 477 LYS K G G < TS+ 0 0 -75.1 -25.0 -178.0 46.7 96.9 39.0 417 -3.0 0 0.0 0 0.0 0 0.0 7 30
421 A 478 GLY G G G X TS+ 0 0 -104.9 21.7 -179.0 109.0 74.1 81.5 418 -1.3 424 -1.8 0 0.0 0 0.0 8 36
422 A 479 LEU L T g < TS+ 0 0 -66.8 -25.0 179.3 53.7 80.4 36.0 419 -0.9 0 0.0 0 0.0 0 0.0 8 31
423 A 480 GLY G T T 3 TS+ 0 0 -91.2 11.9 -179.0 89.0 99.5 72.4 0 0.0 0 0.0 0 0.0 0 0.0 5 22
424 A 481 ARG R t < T - 0 0 -108.0 165.9 178.2 -146.3 61.4 128.8 421 -1.8 0 0.0 0 0.0 0 0.0 7 30
425 A 482 LYS K - 0 0 -127.5 154.2 179.1 -121.2 21.4 156.2 0 0.0 427 -0.9 0 0.0 0 0.0 7 35
426 A 483 ILE I + 0 0 -99.2 105.8 -177.6 158.9 42.1 148.7 452 -2.3 0 0.0 0 0.0 0 0.0 10 47
427 A 484 LEU L + 0 0 -102.8 -20.8 177.0 92.5 40.7 48.1 425 -0.9 0 0.0 0 0.0 0 0.0 8 39
428 A 485 VAL V S S S- 0 0 -68.4 157.7 -179.4 -68.0 100.4 111.3 0 0.0 0 0.0 0 0.0 0 0.0 10 40
429 A 486 PRO P e - 0 0 -53.2 124.5 -179.6 -178.0 63.3 102.3 0 0.0 296 -1.8 0 0.0 0 0.0 10 49
430 A 487 ALA A E E Ck - 296 0 -127.5 154.2 -179.5 -170.4 16.0 155.6 0 0.0 457 -2.0 0 0.0 0 0.0 13 61
431 A 488 LEU L E E Ckl - 297 457 -145.4 126.3 179.6 -162.9 5.5 168.2 296 -1.0 298 -1.8 0 0.0 433 -0.5 12 61
432 A 489 MET M E E Ckl - 298 458 -115.7 126.4 -179.7 -169.3 4.4 162.6 457 -2.0 459 -2.9 0 0.0 434 -0.5 14 66
433 A 490 VAL V E E Ckl - 299 459 -118.0 126.8 -178.7 -161.6 7.7 165.6 298 -2.2 300 -3.0 431 -0.5 0 0.0 12 67
434 A 491 THR T E E C l - 0 460 -110.1 150.2 179.1 -138.9 11.9 140.8 459 -2.2 461 -2.7 432 -0.5 436 -0.5 13 56
435 A 492 ALA A E E C l> T - 0 461 -109.8 118.7 -179.6 -142.2 12.5 162.3 0 0.0 438 -1.5 0 0.0 0 0.0 17 47
436 A 493 GLU E T e 3 TS+ 0 0 -42.4 -62.9 -177.4 32.4 95.2 25.2 461 -2.7 0 0.0 434 -0.5 0 0.0 12 38
437 A 494 LYS K T T 3 TS+ 0 0 -95.4 35.8 178.8 133.5 75.5 94.6 464 -1.2 439 -1.1 0 0.0 0 0.0 11 35
438 A 495 ASP D t < T - 0 0 -88.0 105.6 -178.9 -157.4 42.9 139.5 435 -1.5 0 0.0 0 0.0 0 0.0 13 47
439 A 496 ILE I S S S+ 0 0 -47.2 -74.9 176.9 30.3 81.2 17.6 437 -1.1 0 0.0 0 0.0 0 0.0 8 46
440 A 497 VAL V S S S+ 0 0 -84.8 145.4 -177.5 37.0 124.7 135.8 0 0.0 0 0.0 0 0.0 0 0.0 7 49
441 A 498 LEU L S S S- 0 0 75.8 61.7 -179.1 -175.2 87.5 13.7 0 0.0 0 0.0 0 0.0 0 0.0 10 50
442 A 499 ARG R g > T - 0 0 -93.8 146.8 179.8 -113.2 38.4 132.6 0 0.0 445 -2.3 0 0.0 0 0.0 12 43
443 A 500 PRO P G G > TS+ 0 0 -40.5 -49.8 180.0 68.9 113.5 26.4 0 0.0 446 -2.0 0 0.0 0 0.0 12 39
444 A 501 GLU E G G > TS+ 0 0 -40.4 -34.8 -178.4 73.5 82.9 42.9 0 0.0 447 -1.2 0 0.0 0 0.0 5 31
445 A 502 MET M G G < TS+ 0 0 -67.8 5.3 -179.4 50.5 96.6 66.4 442 -2.3 0 0.0 0 0.0 0 0.0 9 40
446 A 503 SER S G G X T + 0 0 -119.6 -10.9 -177.9 105.7 69.1 57.6 443 -2.0 449 -3.3 0 0.0 0 0.0 9 43
447 A 504 LYS K T g < TS+ 0 0 -42.8 -35.4 -179.5 46.2 88.1 39.4 444 -1.2 0 0.0 0 0.0 0 0.0 7 31
448 A 505 ASN N T g > TS+ 0 0 -94.1 11.8 -179.0 104.6 82.4 72.4 0 0.0 451 -1.3 0 0.0 0 0.0 7 27
449 A 506 MET M G G > X TS+ 0 0 -58.1 -46.6 -179.6 61.2 70.1 26.6 446 -3.3 453 -2.3 0 0.0 452 -2.3 11 46
450 A 507 GLU E G G 4 3 TS+ 0 0 -59.4 -11.7 179.9 80.4 83.9 50.3 0 0.0 0 0.0 0 0.0 0 0.0 9 36
451 A 508 LYS K G G 4 < TS+ 0 0 -59.8 -33.2 -177.7 17.2 115.7 26.3 448 -1.3 0 0.0 0 0.0 0 0.0 6 27
452 A 509 TRP W T g 4 < TS+ 0 0 -105.0 -35.9 -177.4 44.5 134.1 45.2 449 -2.3 426 -2.3 0 0.0 0 0.0 9 39
453 A 510 ILE I S t < > TS- 0 0 -117.3 80.1 179.6 -178.2 70.1 137.1 449 -2.3 456 -1.2 0 0.0 0 0.0 11 42
454 A 511 PRO P T T 3 TS+ 0 0 -69.8 175.0 -179.2 32.4 74.3 102.2 0 0.0 0 0.0 0 0.0 0 0.0 9 29
455 A 512 PHE F T T 3 TS+ 0 0 57.6 -3.7 178.6 159.5 82.7 61.3 0 0.0 0 0.0 0 0.0 0 0.0 8 29
456 A 513 LEU L t < T - 0 0 -52.0 109.2 178.6 -147.2 32.4 110.5 453 -1.2 0 0.0 0 0.0 0 0.0 10 40
457 A 514 LYS K E E Cl - 431 0 -76.5 160.7 -177.1 -149.3 18.8 114.8 430 -2.0 432 -2.0 0 0.0 0 0.0 7 42
458 A 515 ARG R E E Cl - 432 0 -141.0 155.2 177.5 -174.5 22.9 164.4 0 0.0 0 0.0 0 0.0 0 0.0 8 47
459 A 516 GLY G E E Cl - 433 0 -139.5 155.7 179.0 -163.6 8.6 163.9 432 -2.9 434 -2.2 0 0.0 0 0.0 9 50
460 A 517 HIS H E E Cl - 434 0 -146.7 124.4 178.0 -160.2 4.9 161.6 0 0.0 0 0.0 0 0.0 0 0.0 8 47
461 A 518 ILE I E E Cl - 435 0 -104.7 130.7 -179.5 -146.6 16.9 152.6 434 -2.7 436 -2.7 0 0.0 0 0.0 12 41
462 A 519 GLU E S S S+ 0 0 -84.5 176.8 180.0 22.5 77.4 104.4 0 0.0 0 0.0 0 0.0 0 0.0 7 33
463 A 520 ASP D S S S+ 0 0 33.9 33.7 -178.6 136.1 97.0 43.2 0 0.0 0 0.0 0 0.0 0 0.0 9 33
464 A 521 CYS C - 0 0 -118.7 135.9 179.6 -165.3 38.1 158.2 0 0.0 437 -1.2 0 0.0 0 0.0 15 40
465 A 522 GLY G - 0 0 -90.7 -151.0 -178.3 -67.1 48.8 79.1 0 0.0 0 0.0 0 0.0 0 0.0 13 49
466 A 523 HIS H S S S+ 0 0 -71.6 -45.4 -179.4 68.7 119.5 26.1 0 0.0 468 -2.6 0 0.0 0 0.0 11 61
467 A 524 TRP W h > T + 0 0 -77.5 66.2 -178.6 164.6 64.6 116.2 0 0.0 471 -2.7 0 0.0 0 0.0 10 69
468 A 525 THR T H H > T + 0 0 -48.4 -57.7 -179.5 46.8 68.4 25.9 466 -2.6 472 -3.3 0 0.0 0 0.0 13 70
469 A 526 GLN Q H H 4 TS+ 0 0 -53.3 -59.9 -178.8 39.0 118.6 18.9 0 0.0 0 0.0 0 0.0 0 0.0 11 72
470 A 527 ILE I H H 4 TS+ 0 0 -63.6 -33.3 -177.1 45.7 122.0 34.1 0 0.0 0 0.0 0 0.0 0 0.0 11 61
471 A 528 GLU E H H < TS+ 0 0 -82.9 -39.3 179.6 12.5 130.4 31.2 467 -2.7 0 0.0 0 0.0 0 0.0 10 54
472 A 529 LYS K S h X TS+ 0 0 -139.5 66.2 -179.0 151.5 75.1 118.4 468 -3.3 476 -2.2 0 0.0 0 0.0 10 51
473 A 530 PRO P H H > T + 0 0 -62.0 -53.1 -177.9 53.3 69.1 24.2 0 0.0 477 -3.7 0 0.0 0 0.0 13 50
474 A 531 THR T H H > TS+ 0 0 -55.9 -40.2 -180.0 43.1 114.8 26.2 0 0.0 478 -2.8 0 0.0 0 0.0 8 43
475 A 532 GLU E H H > TS+ 0 0 -72.9 -40.1 178.7 53.1 112.8 24.6 0 0.0 479 -2.3 0 0.0 0 0.0 8 40
476 A 533 VAL V H H X TS+ 0 0 -58.4 -44.4 -179.1 44.7 113.2 21.4 472 -2.2 480 -2.7 0 0.0 0 0.0 12 54
477 A 534 ASN N H H X TS+ 0 0 -64.0 -60.4 179.9 54.4 108.2 7.7 473 -3.7 481 -3.1 0 0.0 0 0.0 11 56
478 A 535 GLN Q H H X TS+ 0 0 -35.5 -57.7 -179.0 42.0 115.8 27.9 474 -2.8 482 -2.7 0 0.0 0 0.0 8 40
479 A 536 ILE I H H X TS+ 0 0 -58.0 -54.3 -178.0 49.4 112.9 25.7 475 -2.3 483 -2.5 0 0.0 0 0.0 9 41
480 A 537 LEU L H H X TS+ 0 0 -58.6 -40.5 -179.6 45.5 115.3 27.6 476 -2.7 484 -2.7 0 0.0 0 0.0 8 58
481 A 538 ILE I H H X TS+ 0 0 -67.1 -60.4 179.7 50.7 110.2 7.0 477 -3.1 485 -3.7 0 0.0 0 0.0 10 48
482 A 539 LYS K H H X TS+ 0 0 -42.1 -45.2 179.3 48.9 113.9 28.0 478 -2.7 486 -3.3 0 0.0 0 0.0 8 33
483 A 540 TRP W H H X TS+ 0 0 -60.7 -56.7 -179.5 44.6 112.9 12.9 479 -2.5 487 -2.6 0 0.0 0 0.0 9 40
484 A 541 LEU L H H < TS+ 0 0 -55.5 -45.6 179.3 46.5 117.0 23.4 480 -2.7 0 0.0 0 0.0 0 0.0 7 48
485 A 542 GLN Q H H < TS+ 0 0 -59.7 -56.7 -178.2 44.9 115.6 11.9 481 -3.7 0 0.0 0 0.0 0 0.0 6 31
486 A 543 THR T H H < T 0 0 -60.5 -29.5 -179.7 999.9 999.9 41.1 482 -3.3 0 0.0 0 0.0 0 0.0 5 26
487 A 544 GLU E h < T 0 0 -145.1 999.9 999.9 999.9 999.9 72.6 483 -2.6 0 0.0 0 0.0 0 0.0 5 33
1cr6A.pdb
1CR6 HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEE GGGTTEES STTTTTTSS SS TTHHHHHT EE HHHHHHHHHHHHTT EEEEEE SSSHHHHHHHHHHHGGG SEEEEHHHHS Kabs/Sand
chirality -----+-+++-+- ++++++-++--++ +++++++++---++++++++++++-+--+--+-+---++-++++++++++++++++-+--+-+++-+ chirality
bends SSSSSSSS SSSSSSSSS SS SSSSSS SSSSSSSSSSSSSS SSS SSSSSSSSSSSSS S SSSSS bends
turns TTTTTTT TTTTTTTT TTTTTTTTTT TTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTT TTTTTT turns
5-turns >5555< >5555< >5555< 5-turns
3-turns >>3<< >33< >33< >33< >33<>3><3< >>3<< >>><<< >33< 3-turns
bridge-2 bbbb dddd bridge-2
bridge-1 aaaa CC CC aaaa dddd bridge-1
sheets AAAA BB BB AAAAAA AAAA sheets
4-turns >444< >4>4<4< >>>4<<< >>>>XXXXXX<<<< >>>>XXXXX<>44<< 4-turns
summary eEEEEeGGGgeEES tTTTTTTtS SS tThHHHHHhtEEhHHHHHHHHHHHHhTtEEEEEE SShHHHHHHHHHHHhGGgSEEEEHHHHh summary
sequence RVAAFDLDGVLALPSIGPTEQLMKGKITFSQWQIFSQAMAARSINRPMLQAAIALKKKGFTTCIVTNNWLDDGDKRDSLAQMMCELSQHFDFLIESCQVG sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand TT HHHHHHHHHHHTS TTSEEEEESSSTTTHHHHHHT EEEE SSSHHHHHHHHHHS SS SSSSEEEEEEEETTEEEEEEEES SS Kabs/Sand
chirality --++-++++++++++-+--+++---+-+-+++++++++-+--+--++--+++++++++++-----++--------++----+-++-+++--+--++--+- chirality
bends SS SSSSSSSSSSS S SSS SSSSSSSSSSSSS SSSSSSSSSSSSSS SS SSSS SSS S SS bends
turns TTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTT TTTTTTTTTTTT TTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33X33< >33< >33< >33< >33< >33< 3-turns
bridge-2 eeee GGGG bridge-2
bridge-1 bbbb eeee FFFFFF*F FFFFFFF bridge-1
sheets AAAAA AAAA CCCCCCCC CCCCCCCC sheets
4-turns >>>>XXXXX<<<< >44>X>><<<< >>>>XXXX<<<< 4-turns
summary tTThHHHHHHHHHHHhttTTeEEEEESStTThHHHHHHhtEEEEe SShHHHHHHHHHHh SS SSSSEEEEEEEETTEEEEEEEES Se summary
sequence MIKPEPQIYNFLLDTLKAKPNEVVFLDDFGSNLKPARDMGMVTILVHNTASALRELEKVTGTQFPEAPLPVPCNPNDVSHGYVTVKPGIRLHFVEMGSGP sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand EEEEE TT GGGGGGTHHHHHHTT EEEEE TTSTTS S SGGG HHHHHHHHHHHHHHHT S EEEEEETHHHHHHHHHHHH STTEEEEEEES Kabs/Sand
chirality +------++--+++++++++++++-+--------++-++----+-++++-++++++++++++++-+-++-------+++++++++++++++++--+---+ chirality
bends SS SSSSSSSSSSSSSSS SSSSSS S SSSS SSSSSSSSSSSSSSS S SSSSSSSSSSSSS SSS S SS bends
turns TTTTTTTTTTTTTTTTTTTTT TTTTTTT TTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33<>>>XX<<< >33X33< >33X33< >>3<< >33< >33< >3><3X33< >33< 3-turns
bridge-2 iiii hh a jjjjjj kkkk bridge-2
bridge-1 hh a GGGG iiii j*jjjjj bridge-1
sheets CCCCC CCCCC CCCCCC CCCCCCC sheets
4-turns >44>X>>>>>XXXXXXXXX<<<< >>>>XXXXXX<<<< 4-turns
summary EEEEE tTTtgGGGGGGhHHHHHHhTtEEEEEetTTtTTt S gGGGhHHHHHHHHHHHHHHHhtS EEEEEEhHHHHHHHHHHHHhtTeEEEEEEEe summary
sequence ALCLCHGFPESWFSWRYQIPALAQAGFRVLAIDMKGYGDSSSPPEIEEYAMELLCKEMVTFLDKLGIPQAVFIGHDWAGVMVWNMALFYPERVRAVASLN sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand TTS HHHHHHH GGGHHHHHHTSTTHHHHHHHTTHHHHHHHHS SS SS TTTHHHHT SSTTS SS TTS HHHHHHHHHHHHTT Kabs/Sand
chirality --+----++--+++++++-++++++++++-++++++++++-+++++++++--++-++--+++++++-+-++++--+-----++--+++++++++++++-- chirality
bends SSS SSSSSSS SS SSSSSSSSSSSSSSSSSS SSSSSSSSS SS SS SSSSSSSS SSSSS SS SSS SSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >>333X33< >33<>33< >33< >33< >33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >>>>X<<<< >>>><<<<>4>>X>X<<<<>>>>XX<<<< >44>X44<< >>>>XXXXXX>3>>33< >>>X3<<>33< 3-turns
bridge-2 lllll bridge-2
bridge-1 kkkk lllll bridge-1
sheets CCCCCC CCCCC sheets
4-turns >>44X<44<>>>>XX<<<< >444< >>44>>XXXXXXXX<<<< 4-turns
summary hHHHHhTTThHHHHHHHHhGGgTt SeEEEEEEeTtSSSgGGGGggGGGgtTTtEEEEESS ShHHHHhHHHHHHHHHHHHHHh summary
sequence FRGPLNWYRNTERNWKWSCKGLGRKILVPALMVTAEKDIVLRPEMSKNMEKWIPFLKRGHIEDCGHWTQIEKPTEVNQILIKWLQTE sequence
410 420 430 440 450 460 470 480
Messages
chain break between 16(A 19 ) and 17(A 48 )
chain break between 32(A 63 ) and 33(A 90 )