Secondary structure calculation program - copyright by David Keith Smith, 1989
3pgk-.pdb
3PGK PHOSPHOTRANSFERASE(CARBOXYL AS ACCEPTOR) PHOSPHOGLYCERATE KINASE (E.C.2.7.2.3) COMPLEX WITH BAKER'S YEAST (SACCHAROMYCES $CE
Sequence length - 415
A A K K hydrogen bonding Ooi's
strk chain/ l amino u & S structure bridge dihedral angles donor acceptor donor acceptor N N
num seq.no t acids t S + patterns partners phi psi omega alpha kappa tco to/energy fr/energy to/energy fr/energy 8 14
1 1 SER S 0 0 999.9 -13.9 178.1 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 9 42
2 2 LEU L + 0 0 140.1 -109.1 -179.9 149.3 999.9 154.9 0 0.0 0 0.0 0 0.0 0 0.0 6 42
3 3 SER S + 0 0 33.6 58.6 178.4 162.8 27.1 34.0 0 0.0 0 0.0 0 0.0 0 0.0 10 50
4 4 SER S - 0 0 -60.0 -93.0 179.9 -28.9 69.6 18.0 0 0.0 0 0.0 0 0.0 0 0.0 7 38
5 5 LYS K S S S+ 0 0 -133.1 74.0 178.1 164.3 73.7 131.9 0 0.0 0 0.0 0 0.0 0 0.0 7 36
6 6 LEU L - 0 0 -55.6 -107.3 179.9 -72.1 51.1 29.8 0 0.0 0 0.0 0 0.0 0 0.0 12 46
7 7 SER S + 0 0 -166.3 144.8 -177.4 159.1 50.3 161.8 0 0.0 183 -2.2 0 0.0 0 0.0 14 42
8 8 VAL V S S S+ 0 0 -163.4 144.9 177.9 2.7 74.4 164.4 0 0.0 0 0.0 0 0.0 0 0.0 11 43
9 9 GLN Q S S S+ 0 0 44.5 24.4 -179.2 101.7 106.1 41.5 0 0.0 0 0.0 0 0.0 0 0.0 7 43
10 10 ASP D + 0 0 -103.3 -37.5 177.8 96.9 46.6 46.0 0 0.0 0 0.0 0 0.0 0 0.0 7 34
11 11 LEU L - 0 0 -60.6 126.6 -177.2 -162.9 57.0 115.0 0 0.0 0 0.0 0 0.0 0 0.0 8 47
12 12 ASP D - 0 0 -86.0 -22.5 -178.4 -178.9 18.1 48.2 0 0.0 0 0.0 0 0.0 0 0.0 5 33
13 13 LEU L + 0 0 56.3 -131.7 -179.8 165.9 9.7 108.6 0 0.0 0 0.0 0 0.0 0 0.0 11 42
14 14 LYS K S S S- 0 0 82.7 96.8 -179.8 -15.0 79.4 29.9 0 0.0 0 0.0 0 0.0 0 0.0 7 27
15 15 ASP D S S S+ 0 0 47.7 37.7 178.6 133.8 110.5 34.4 53 -1.5 0 0.0 0 0.0 0 0.0 7 30
16 16 LYS K - 0 0 -109.1 172.1 -175.1 -106.9 61.5 126.1 0 0.0 56 -1.2 0 0.0 18 -0.6 11 42
17 17 ARG R e - 0 0 -115.4 117.2 -174.9 -170.0 33.4 160.0 0 0.0 157 -2.6 0 0.0 156 -1.4 13 53
18 18 VAL V E E Aa - 157 0 -118.7 121.8 174.9 -177.1 11.8 162.3 16 -0.6 58 -2.4 0 0.0 57 -1.1 15 63
19 19 PHE F E E Aab - 158 58 -116.7 120.6 -175.5 -162.5 14.5 170.9 157 -1.8 159 -2.0 0 0.0 0 0.0 14 78
20 20 ILE I E E Aab - 159 59 -116.8 119.7 174.6 -155.5 16.8 159.4 58 -3.2 60 -2.4 0 0.0 22 -1.1 13 83
21 21 ARG R E E Aa + 160 0 -91.4 87.9 -175.9 164.9 40.6 139.9 159 -1.8 161 -2.4 0 0.0 0 0.0 14 72
22 22 VAL V - 0 0 -92.4 -168.4 179.3 -79.8 48.2 90.1 20 -1.1 24 -0.9 0 0.0 0 0.0 11 67
23 23 ASP D + 0 0 -103.2 85.1 -179.0 155.5 57.2 144.6 0 0.0 25 -0.5 0 0.0 0 0.0 12 58
24 24 PHE F + 0 0 -119.7 78.1 177.3 118.0 24.3 136.0 22 -0.9 0 0.0 0 0.0 0 0.0 10 62
25 25 ASN N + 0 0 -142.2 128.9 -178.0 150.4 30.0 170.4 23 -0.5 0 0.0 0 0.0 0 0.0 9 49
26 26 VAL V - 0 0 -149.6 175.3 178.2 -67.4 47.8 154.0 0 0.0 0 0.0 0 0.0 0 0.0 10 39
27 27 PRO P - 0 0 -56.2 -173.0 -173.3 -125.8 45.4 83.4 0 0.0 0 0.0 0 0.0 0 0.0 7 28
28 28 LEU L + 0 0 -133.8 23.7 178.8 135.6 52.5 84.5 0 0.0 0 0.0 0 0.0 0 0.0 9 27
29 29 ASP D S S S- 0 0 -73.3 153.7 -179.1 -61.6 84.2 114.9 0 0.0 0 0.0 0 0.0 0 0.0 7 20
30 30 GLY G S S S- 0 0 9.6 -81.6 177.4 -57.5 103.8 67.7 0 0.0 0 0.0 0 0.0 0 0.0 4 19
31 31 LYS K S S S+ 0 0 -144.3 -35.1 178.1 125.8 104.5 72.5 0 0.0 0 0.0 0 0.0 0 0.0 9 26
32 32 LYS K - 0 0 -38.5 92.2 -177.9 -142.7 59.8 96.7 0 0.0 34 -1.1 0 0.0 0 0.0 7 24
33 33 ILE I - 0 0 -74.0 99.7 179.1 -147.0 5.2 125.7 0 0.0 35 -1.3 0 0.0 0 0.0 11 33
34 34 THR T S S S+ 0 0 -72.1 91.5 177.4 19.8 74.3 125.2 32 -1.1 0 0.0 0 0.0 0 0.0 8 22
35 35 SER S - 0 0 113.4 122.1 179.9 -166.5 49.8 70.6 33 -1.3 0 0.0 0 0.0 0 0.0 7 27
36 36 ASN N h > T + 0 0 -114.7 10.0 -177.0 105.8 63.8 79.5 0 0.0 40 -2.2 0 0.0 0 0.0 8 31
37 37 GLN Q H H > TS+ 0 0 -56.9 -50.6 -179.3 44.8 81.8 23.5 0 0.0 41 -0.9 0 0.0 0 0.0 6 33
38 38 ARG R H H > TS+ 0 0 -60.8 -48.1 179.9 49.7 113.8 25.9 0 0.0 42 -0.8 0 0.0 0 0.0 11 43
39 39 ILE I H H > > TS+ 0 0 -59.0 -42.3 -173.9 68.1 98.4 31.0 0 0.0 43 -1.0 0 0.0 42 -0.6 9 49
40 40 VAL V H H < > TS+ 0 0 -51.3 -46.4 -179.6 52.9 96.2 31.2 36 -2.2 43 -0.7 0 0.0 0 0.0 7 36
41 41 ALA A H H X 3 TS+ 0 0 -56.7 -43.5 -177.2 65.1 97.8 28.4 37 -0.9 45 -0.6 0 0.0 0 0.0 10 44
42 42 ALA A H H X < TS+ 0 0 -49.6 -40.1 178.8 76.2 87.7 33.4 38 -0.8 46 -4.4 39 -0.6 0 0.0 12 58
43 43 LEU L H H X <>TS+ 0 0 -42.5 -50.1 -175.2 56.0 85.4 33.2 39 -1.0 47 -2.9 40 -0.7 48 -0.7 9 49
44 44 PRO P H H > 5TS+ 0 0 -57.6 -55.5 175.9 23.9 124.8 14.1 0 0.0 48 -1.7 0 0.0 0 0.0 9 41
45 45 THR T H H X 5TS+ 0 0 -66.2 -47.8 -173.8 54.6 125.1 23.2 41 -0.6 49 -2.8 0 0.0 0 0.0 11 56
46 46 ILE I H H X 5TS+ 0 0 -56.1 -53.4 178.4 37.1 115.0 23.8 42 -4.4 50 -2.9 0 0.0 0 0.0 8 63
47 47 LYS K H H X 5TS+ 0 0 -64.3 -48.6 -175.0 52.3 116.1 22.6 43 -2.9 51 -2.2 0 0.0 0 0.0 10 47
48 48 TYR Y H H X TS+ 0 0 -147.9 33.0 -180.0 128.9 74.3 92.0 0 0.0 80 -1.8 0 0.0 0 0.0 8 52
77 77 ALA A H H > TS+ 0 0 -57.9 -49.3 180.0 49.3 80.2 18.8 0 0.0 81 -1.2 0 0.0 0 0.0 8 41
78 78 PRO P H H > TS+ 0 0 -57.0 -43.6 -179.0 57.1 106.0 26.6 0 0.0 82 -1.6 0 0.0 0 0.0 9 37
79 79 VAL V H H > TS+ 0 0 -54.5 -45.4 179.8 57.1 100.0 26.5 0 0.0 83 -3.2 0 0.0 0 0.0 9 53
80 80 ALA A H H X TS+ 0 0 -51.3 -41.3 177.5 54.8 104.4 28.2 76 -1.8 84 -4.0 0 0.0 0 0.0 12 52
81 81 LYS K H H X TS+ 0 0 -55.8 -48.5 179.0 48.3 106.9 25.4 77 -1.2 85 -2.8 0 0.0 0 0.0 8 33
82 82 GLU E H H X TS+ 0 0 -58.0 -48.0 179.6 45.6 115.4 23.4 78 -1.6 86 -2.2 0 0.0 0 0.0 8 45
83 83 LEU L H H X TS+ 0 0 -60.6 -50.4 -178.5 49.3 112.5 23.4 79 -3.2 87 -3.1 0 0.0 0 0.0 10 52
84 84 GLN Q H H X TS+ 0 0 -57.2 -46.9 -178.1 51.8 110.6 24.9 80 -4.0 88 -3.3 0 0.0 0 0.0 11 35
85 85 SER S H H < TS+ 0 0 -57.6 -52.1 -179.3 39.4 115.5 21.6 81 -2.8 0 0.0 0 0.0 0 0.0 7 26
86 86 LEU L H H < TS+ 0 0 -62.9 -56.3 179.9 30.4 129.4 14.7 82 -2.2 0 0.0 0 0.0 0 0.0 6 32
87 87 LEU L H H < TS- 0 0 -66.8 -52.5 -176.1 -162.8 78.6 21.5 83 -3.1 0 0.0 0 0.0 0 0.0 8 35
88 88 GLY G h < T + 0 0 64.4 29.9 -178.7 99.2 66.3 39.8 84 -3.3 0 0.0 0 0.0 0 0.0 7 22
89 89 LYS K S S S- 0 0 -115.2 -23.1 179.5 -91.4 94.4 54.7 0 0.0 0 0.0 0 0.0 0 0.0 6 33
90 90 ASP D e - 0 0 104.3 120.1 179.7 -150.3 33.3 65.1 0 0.0 113 -0.9 0 0.0 0 0.0 8 35
91 91 VAL V E E Ad - 113 0 -122.2 125.3 -177.9 -160.0 8.1 169.7 0 0.0 0 0.0 0 0.0 0 0.0 11 47
92 92 THR T E E Ad - 114 0 -113.5 125.2 -179.1 -157.8 2.4 159.2 113 -1.4 115 -0.6 0 0.0 94 -0.6 9 47
93 93 PHE F + 0 0 -111.5 114.4 -176.3 140.7 31.7 159.5 0 0.0 0 0.0 0 0.0 0 0.0 10 49
94 94 LEU L - 0 0 -114.1 -114.4 -179.1 -17.2 54.6 63.8 92 -0.6 0 0.0 0 0.0 0 0.0 9 48
95 95 ASN N - 0 0 -113.9 147.7 -179.7 -142.6 36.4 147.9 0 0.0 0 0.0 0 0.0 0 0.0 9 52
96 96 ASP D S S S+ 0 0 -76.2 -15.9 179.6 1.5 100.9 54.4 0 0.0 0 0.0 0 0.0 0 0.0 12 64
97 97 CYS C S S S- 0 0 -130.2 -99.0 -176.6 -42.5 116.2 72.7 0 0.0 0 0.0 0 0.0 0 0.0 11 56
98 98 VAL V + 0 0 -116.1 -130.7 -169.6 169.2 37.2 80.2 0 0.0 0 0.0 0 0.0 0 0.0 10 43
99 99 GLY G h > > T - 0 0 104.7 128.3 -174.1 -105.8 56.7 77.7 0 0.0 102 -1.9 0 0.0 103 -1.1 7 27
100 100 PRO P H H > 3 TS+ 0 0 -51.3 -38.2 174.5 54.8 132.7 25.4 0 0.0 104 -1.3 0 0.0 0 0.0 6 19
101 101 GLU E H H > 3 TS+ 0 0 -54.1 -40.7 -175.1 65.3 98.8 35.3 0 0.0 105 -2.5 0 0.0 0 0.0 7 23
102 102 VAL V H H > < TS+ 0 0 -56.5 -54.7 -179.2 42.8 101.4 21.9 99 -1.9 106 -1.4 0 0.0 0 0.0 11 36
103 103 GLU E H H X TS+ 0 0 -58.0 -42.1 -178.4 53.5 116.4 22.9 99 -1.1 107 -1.2 0 0.0 0 0.0 11 37
104 104 ALA A H H X TS+ 0 0 -57.8 -50.1 -173.7 53.2 103.5 25.8 100 -1.3 108 -2.6 0 0.0 0 0.0 8 29
105 105 ALA A H H X TS+ 0 0 -59.0 -50.5 -175.5 50.9 104.9 24.2 101 -2.5 109 -1.0 0 0.0 0 0.0 9 36
106 106 VAL V H H < TS+ 0 0 -55.6 -49.5 -179.4 42.5 116.3 21.9 102 -1.4 0 0.0 0 0.0 0 0.0 11 48
107 107 LYS K H H < TS+ 0 0 -60.9 -50.4 -176.3 61.0 108.8 23.4 103 -1.2 0 0.0 0 0.0 0 0.0 7 36
108 108 ALA A H H < TS+ 0 0 -42.3 -87.4 -177.4 49.0 98.5 23.7 104 -2.6 110 -0.6 0 0.0 0 0.0 6 25
109 109 SER S S h < TS- 0 0 -69.6 109.7 -179.5 -136.4 86.0 120.6 105 -1.0 0 0.0 0 0.0 0 0.0 7 29
110 110 ALA A S S S+ 0 0 -35.2 -135.4 -178.0 7.8 72.1 42.9 108 -0.6 0 0.0 0 0.0 0 0.0 8 32
111 111 PRO P S S S+ 0 0 -60.0 134.3 179.9 126.7 86.8 109.7 0 0.0 0 0.0 0 0.0 0 0.0 11 41
112 112 GLY G - 0 0 -173.6 172.3 178.1 -108.2 55.9 162.0 56 -1.4 0 0.0 0 0.0 0 0.0 14 50
113 113 SER S E E A d - 0 91 -122.7 115.8 -178.3 -173.5 30.1 170.6 90 -0.9 92 -1.4 0 0.0 0 0.0 12 66
114 114 VAL V E E Acd - 58 92 -116.3 123.5 179.5 -163.3 7.9 162.6 57 -3.7 59 -3.2 0 0.0 116 -0.6 13 67
115 115 ILE I E E Ac + 59 0 -110.7 115.4 -174.6 149.0 29.4 161.0 92 -0.6 0 0.0 0 0.0 0 0.0 13 64
116 116 LEU L E E Ac + 60 0 -152.4 144.8 172.7 25.7 31.8 178.6 114 -0.6 61 -0.6 59 -0.5 118 -0.6 13 63
117 117 LEU L + 0 0 120.0 -103.0 -173.3 171.8 37.7 152.7 0 0.0 119 -0.7 0 0.0 0 0.0 12 63
118 118 GLU E S S S- 0 0 90.3 -115.4 176.8 -52.6 76.1 148.1 116 -0.6 0 0.0 0 0.0 0 0.0 12 59
119 119 ASN N S S S+ 0 0 -156.4 52.3 178.1 114.3 102.7 107.2 117 -0.7 0 0.0 0 0.0 0 0.0 15 55
120 120 LEU L + 0 0 -87.8 -49.2 179.8 67.2 65.2 35.6 0 0.0 122 -2.3 0 0.0 0 0.0 12 46
121 121 ARG R S S S- 0 0 -79.7 72.0 177.9 -130.7 97.1 121.5 0 0.0 0 0.0 0 0.0 0 0.0 10 51
122 122 TYR Y S S S+ 0 0 -25.2 77.8 -177.6 88.4 92.2 82.4 120 -2.3 0 0.0 0 0.0 0 0.0 9 50
123 123 HIS H + 0 0 -159.1 -18.0 178.9 70.0 66.4 74.3 0 0.0 0 0.0 0 0.0 0 0.0 11 51
124 124 ILE I S S S+ 0 0 -90.1 3.8 -178.1 32.1 110.2 71.8 0 0.0 171 -0.7 0 0.0 0 0.0 11 55
125 125 GLU E S S S- 0 0 -117.9 -112.1 -176.9 -104.3 93.1 68.5 0 0.0 0 0.0 0 0.0 0 0.0 8 47
126 126 GLU E - 0 0 160.1 88.4 -173.9 -94.9 56.2 100.5 0 0.0 0 0.0 0 0.0 0 0.0 9 38
127 127 GLU E - 0 0 -24.4 146.2 -178.9 -86.0 45.3 67.2 0 0.0 129 -1.1 0 0.0 0 0.0 10 35
128 128 GLY G - 0 0 -64.4 92.9 -177.8 -167.3 56.5 118.5 0 0.0 0 0.0 0 0.0 0 0.0 9 28
129 129 SER S + 0 0 -57.6 -136.3 -172.8 93.4 47.3 46.1 127 -1.1 0 0.0 0 0.0 0 0.0 8 19
130 130 ARG R S S S- 0 0 31.7 109.4 -179.8 -124.8 74.7 32.2 0 0.0 0 0.0 0 0.0 0 0.0 7 13
131 131 LYS K S S S+ 0 0 -37.2 -114.2 -179.6 55.1 83.5 34.3 0 0.0 0 0.0 0 0.0 0 0.0 8 13
132 132 VAL V S S S+ 0 0 -26.0 143.9 179.4 46.6 93.6 75.1 0 0.0 0 0.0 0 0.0 0 0.0 5 12
133 133 ASP D S S S+ 0 0 79.5 119.9 -174.8 14.6 110.4 44.6 0 0.0 0 0.0 0 0.0 0 0.0 5 14
134 134 GLY G S S S- 0 0 58.9 145.2 -177.5 -103.8 93.4 63.4 0 0.0 0 0.0 0 0.0 0 0.0 8 17
135 135 GLN Q S S S+ 0 0 -93.7 -176.2 179.8 46.8 73.3 104.4 0 0.0 0 0.0 0 0.0 0 0.0 8 19
136 136 LYS K S S S- 0 0 73.0 -176.1 -173.5 -104.5 71.5 92.6 0 0.0 0 0.0 0 0.0 0 0.0 8 24
137 137 VAL V - 0 0 -152.0 148.2 177.5 -124.1 9.6 174.6 0 0.0 0 0.0 0 0.0 0 0.0 9 23
138 138 LYS K + 0 0 -56.0 -130.9 179.9 85.5 69.0 44.0 0 0.0 0 0.0 0 0.0 0 0.0 9 25
139 139 ALA A + 0 0 45.7 174.1 179.5 147.0 43.2 72.1 0 0.0 0 0.0 0 0.0 0 0.0 7 21
140 140 SER S + 0 0 129.2 134.4 -176.7 173.8 13.7 95.8 0 0.0 0 0.0 0 0.0 0 0.0 7 24
141 141 LYS K h > > T + 0 0 -122.3 -105.3 -176.1 13.1 69.4 66.0 0 0.0 144 -1.0 0 0.0 145 -0.9 6 23
142 142 GLU E H H > 3 TS+ 0 0 -54.3 -41.0 -177.0 69.5 113.6 36.9 0 0.0 146 -2.4 0 0.0 0 0.0 6 20
143 143 ASP D H H > 3 TS+ 0 0 -48.1 -45.5 172.1 43.6 105.9 23.4 0 0.0 147 -1.6 0 0.0 0 0.0 7 25
144 144 VAL V H H > < TS+ 0 0 -58.4 -39.7 -178.5 65.5 105.5 32.1 141 -1.0 148 -2.9 0 0.0 0 0.0 9 37
145 145 GLN Q H H X TS+ 0 0 -51.9 -47.7 177.2 45.3 103.0 26.8 141 -0.9 149 -2.1 0 0.0 0 0.0 9 32
146 146 LYS K H H X TS+ 0 0 -60.6 -47.9 -178.2 53.4 110.6 24.6 142 -2.4 150 -3.5 0 0.0 0 0.0 8 27
147 147 PHE F H H X TS+ 0 0 -56.2 -47.5 178.4 47.6 110.2 25.4 143 -1.6 151 -2.9 0 0.0 0 0.0 11 41
148 148 ARG R H H X TS+ 0 0 -58.9 -48.8 -179.9 47.4 113.4 23.0 144 -2.9 152 -2.3 0 0.0 0 0.0 13 46
149 149 HIS H H H X TS+ 0 0 -57.8 -48.3 180.0 48.1 114.1 23.0 145 -2.1 153 -1.9 0 0.0 0 0.0 11 35
150 150 GLU E H H < TS+ 0 0 -58.2 -47.3 -176.3 52.3 110.3 27.2 146 -3.5 0 0.0 0 0.0 0 0.0 9 42
151 151 LEU L H H < > TS+ 0 0 -59.5 -53.3 179.0 41.2 112.5 22.6 147 -2.9 154 -0.9 0 0.0 0 0.0 12 63
152 152 SER S H H < 3 TS+ 0 0 -58.0 -42.5 178.5 107.4 88.5 27.7 148 -2.3 0 0.0 0 0.0 0 0.0 11 53
153 153 SER S T h < 3 TS+ 0 0 -3.5 -50.9 -178.1 33.1 83.3 60.9 149 -1.9 0 0.0 0 0.0 0 0.0 7 46
154 154 LEU L S t < TS+ 0 0 -124.4 72.7 -179.6 85.3 102.2 125.5 151 -0.9 0 0.0 0 0.0 0 0.0 8 57
155 155 ALA A - 0 0 -152.4 -179.0 178.9 -170.1 41.4 151.9 0 0.0 0 0.0 0 0.0 0 0.0 10 57
156 156 ASP D S S S+ 0 0 -140.1 -57.7 179.3 22.1 82.7 66.2 17 -1.4 0 0.0 0 0.0 0 0.0 11 44
157 157 VAL V E E Aa - 18 0 -126.4 129.0 -177.0 -149.7 67.9 172.0 17 -2.6 19 -1.8 0 0.0 159 -0.5 13 58
158 158 TYR Y E E Aae - 19 181 -110.1 121.6 -177.1 -165.2 9.5 155.1 180 -2.8 182 -1.7 0 0.0 160 -0.5 14 66
159 159 ILE I E E Aae - 20 182 -115.2 112.9 175.8 -158.5 5.3 159.1 19 -2.0 21 -1.8 157 -0.5 0 0.0 12 76
160 160 ASN N E E Aae + 21 183 -85.3 129.7 -179.0 163.4 20.7 137.4 182 -0.7 184 -0.9 158 -0.5 0 0.0 16 74
161 161 ASP D e + 0 0 -150.2 53.6 178.1 70.5 49.7 105.1 21 -2.4 0 0.0 0 0.0 0 0.0 14 71
162 162 ALA A S S S- 0 0 -160.3 155.8 -179.0 -107.8 86.6 158.3 0 0.0 164 -1.1 0 0.0 0 0.0 10 69
163 163 PHE F S S S+ 0 0 -90.4 53.0 179.6 96.6 90.5 107.7 0 0.0 0 0.0 0 0.0 0 0.0 10 65
164 164 GLY G + 0 0 -101.3 -68.7 -177.5 54.8 68.9 32.5 162 -1.1 166 -3.0 0 0.0 0 0.0 12 58
165 165 THR T S S S+ 0 0 -72.5 64.4 178.7 80.7 89.6 108.4 0 0.0 0 0.0 0 0.0 0 0.0 16 59
166 166 ALA A S S S+ 0 0 -154.1 24.1 -179.2 29.8 100.5 90.3 164 -3.0 0 0.0 0 0.0 0 0.0 14 54
167 167 HIS H S S S- 0 0 169.4 90.6 -178.0 -0.5 128.8 105.5 0 0.0 0 0.0 0 0.0 0 0.0 10 42
168 168 ARG R S S S- 0 0 125.3 -118.5 179.4 -112.9 79.8 172.3 0 0.0 0 0.0 0 0.0 0 0.0 8 33
169 169 ALA A + 0 0 -172.4 -72.7 176.5 161.3 46.5 96.7 0 0.0 0 0.0 0 0.0 0 0.0 11 40
170 170 HIS H t > T - 0 0 41.6 156.4 -178.6 -50.5 50.3 51.8 0 0.0 173 -1.3 0 0.0 0 0.0 10 58
171 171 SER S T T 3 TS+ 0 0 -52.6 149.5 179.0 32.9 121.7 92.3 124 -0.7 0 0.0 0 0.0 0 0.0 11 66
172 172 SER S T T 3 TS+ 0 0 85.4 -12.5 -177.9 60.7 116.7 80.0 0 0.0 0 0.0 0 0.0 0 0.0 12 74
173 173 MET M S t < TS+ 0 0 -118.7 -12.6 -179.2 19.7 113.5 59.5 170 -1.3 0 0.0 0 0.0 0 0.0 13 64
174 174 VAL V S S S+ 0 0 -119.4 -105.5 -179.5 47.2 111.1 66.5 0 0.0 0 0.0 0 0.0 0 0.0 12 58
175 175 GLY G S S S+ 0 0 -6.6 -61.2 -177.8 109.0 76.0 55.0 0 0.0 177 -4.1 0 0.0 0 0.0 12 55
176 176 PHE F - 0 0 -29.2 53.0 177.2 -178.8 57.9 78.7 0 0.0 0 0.0 0 0.0 0 0.0 11 53
177 177 ASP D + 0 0 -54.9 170.7 -172.9 81.1 38.8 91.7 175 -4.1 0 0.0 0 0.0 0 0.0 8 43
178 178 LEU L S S S- 0 0 93.7 136.8 -176.2 -94.8 85.1 77.8 0 0.0 0 0.0 0 0.0 0 0.0 7 33
179 179 PRO P S S S+ 0 0 -61.2 -147.0 178.5 100.1 75.4 63.3 0 0.0 0 0.0 0 0.0 0 0.0 9 39
180 180 GLN Q e - 0 0 60.0 93.8 177.2 -168.0 43.2 6.1 0 0.0 158 -2.8 0 0.0 182 -0.6 9 46
181 181 ARG R E E Ae + 158 0 -116.9 108.3 -175.9 168.9 13.9 161.8 0 0.0 414 -1.7 0 0.0 0 0.0 15 55
182 182 ALA A E E Ae - 159 0 -122.4 123.8 -176.9 -154.5 18.7 166.4 158 -1.7 160 -0.7 180 -0.6 184 -0.6 16 63
183 183 ALA A E E Ae - 160 0 -113.4 117.0 176.9 -115.9 22.7 157.3 7 -2.2 0 0.0 0 0.0 0 0.0 14 64
184 184 GLY G h > T - 0 0 -37.9 159.5 -179.1 -98.7 37.5 83.5 160 -0.9 188 -1.9 182 -0.6 0 0.0 13 64
185 185 PHE F H H > TS+ 0 0 -53.6 -39.4 -177.9 64.2 122.1 32.8 0 0.0 189 -3.3 0 0.0 0 0.0 11 50
186 186 LEU L H H > TS+ 0 0 -53.5 -51.8 178.6 41.6 105.2 24.4 0 0.0 190 -1.8 0 0.0 0 0.0 10 57
187 187 LEU L H H > TS+ 0 0 -59.4 -45.3 -179.0 53.6 115.5 23.9 0 0.0 191 -2.1 0 0.0 0 0.0 12 69
188 188 GLU E H H X TS+ 0 0 -55.8 -47.6 -178.4 54.1 104.3 30.1 184 -1.9 192 -2.5 0 0.0 0 0.0 12 55
189 189 LYS K H H X TS+ 0 0 -57.2 -47.8 -177.8 47.9 109.4 24.8 185 -3.3 193 -3.8 0 0.0 0 0.0 9 49
190 190 GLU E H H X >TS+ 0 0 -58.8 -53.1 -176.7 47.0 112.1 21.2 186 -1.8 194 -4.3 0 0.0 195 -0.9 11 62
191 191 LEU L H H X 5TS+ 0 0 -57.7 -49.5 179.7 43.5 117.8 23.9 187 -2.1 195 -2.1 0 0.0 0 0.0 11 63
192 192 LYS K H H X 5TS+ 0 0 -61.9 -56.3 179.8 29.7 127.1 15.7 188 -2.5 196 -1.6 0 0.0 0 0.0 10 42
193 193 TYR Y H H X 5TS+ 0 0 -65.4 -54.5 177.9 31.4 136.8 13.7 189 -3.8 197 -0.8 0 0.0 0 0.0 11 52
194 194 PHE F H H X 5TS+ 0 0 -62.8 -47.7 -168.7 61.9 115.9 29.0 190 -4.3 198 -0.7 0 0.0 0 0.0 12 66
195 195 GLY G H H < TS+ 0 0 -65.6 -47.1 -173.9 68.0 92.5 28.2 192 -1.6 199 -1.6 0 0.0 0 0.0 10 45
197 197 ALA A H H < 3 TS+ 0 0 -42.3 -35.3 172.8 54.2 107.1 24.1 193 -0.8 0 0.0 0 0.0 0 0.0 12 53
198 198 LEU L T h < 3 TS+ 0 0 -55.2 -45.7 -179.6 53.6 108.2 33.8 194 -0.7 0 0.0 0 0.0 0 0.0 9 50
199 199 GLU E S t < TS- 0 0 -64.1 -124.0 -179.0 -63.0 122.9 44.1 196 -1.6 0 0.0 0 0.0 0 0.0 6 31
200 200 ASN N + 0 0 -126.4 42.0 -179.9 170.7 63.5 103.4 0 0.0 0 0.0 0 0.0 0 0.0 7 25
201 201 PRO P - 0 0 -61.0 120.0 176.8 -159.1 20.9 115.4 0 0.0 0 0.0 0 0.0 0 0.0 10 32
202 202 THR T S S S+ 0 0 -59.9 -70.9 175.0 87.1 75.1 3.2 0 0.0 0 0.0 0 0.0 0 0.0 5 26
203 203 ARG R S S S- 0 0 -25.9 125.3 -172.4 -102.5 104.7 92.8 0 0.0 0 0.0 0 0.0 0 0.0 8 37
204 204 PRO P - 0 0 -59.0 174.6 170.8 -114.2 20.5 88.7 0 0.0 330 -1.7 0 0.0 206 -0.7 11 43
205 205 PHE F B e a - 330 0 -113.5 106.5 -176.5 -174.8 38.4 168.1 0 0.0 231 -1.4 0 0.0 207 -0.6 16 55
206 206 LEU L E E Bf - 231 0 -113.2 119.4 -166.3 -151.9 10.6 162.2 330 -1.8 0 0.0 204 -0.7 0 0.0 16 63
207 207 ALA A E E Bf - 232 0 -113.2 122.5 176.9 -171.3 15.2 150.3 231 -6.0 233 -3.2 205 -0.6 209 -0.5 14 77
208 208 ILE I E E Bfb + 233 333 -117.3 111.7 172.4 160.5 14.4 162.3 332 -1.4 334 -0.5 0 0.0 0 0.0 13 79
209 209 LEU L E E Bf - 234 0 -125.8 117.0 -179.5 -159.5 21.3 169.7 233 -4.6 235 -0.6 207 -0.5 0 0.0 14 77
210 210 GLY G + 0 0 -93.2 171.7 178.7 22.8 45.1 113.2 335 -0.7 0 0.0 0 0.0 0 0.0 13 72
211 211 GLY G S S S- 0 0 56.4 164.6 178.9 -105.5 73.1 66.0 337 -3.7 235 -0.5 0 0.0 0 0.0 15 67
212 212 ALA A S S S+ 0 0 -82.6 -122.2 177.2 95.5 71.8 51.0 0 0.0 0 0.0 0 0.0 0 0.0 9 64
213 213 LYS K - 0 0 28.1 130.1 177.2 -155.1 51.4 40.8 0 0.0 0 0.0 0 0.0 0 0.0 8 47
214 214 VAL V + 0 0 -107.1 -165.8 -175.3 161.9 24.2 104.6 0 0.0 0 0.0 0 0.0 0 0.0 11 46
215 215 ALA A S t >TS- 0 0 150.4 151.1 -170.1 -15.0 118.6 124.7 0 0.0 220 -1.2 0 0.0 0 0.0 7 33
216 216 ASP D T h > 5TS+ 0 0 4.0 3.4 -177.7 113.4 133.2 15.1 0 0.0 220 -9.9 0 0.0 0 0.0 7 34
217 217 LYS K H H > 5TS+ 0 0 -50.1 -49.4 166.6 28.5 82.7 21.2 0 0.0 221 -0.8 0 0.0 0 0.0 8 43
218 218 ILE I H H > 5TS+ 0 0 -65.1 -45.0 -177.3 62.0 118.4 34.1 0 0.0 222 -1.7 0 0.0 0 0.0 10 41
219 219 GLN Q H H > 5TS+ 0 0 -52.8 -44.2 -178.7 55.2 99.1 26.0 0 0.0 223 -1.2 0 0.0 0 0.0 10 39
220 220 LEU L H H X TS+ 0 0 -64.3 -50.3 179.6 46.3 118.2 10.5 219 -1.2 226 -1.6 0 0.0 0 0.0 10 53
224 224 LEU L H H < 3 TS+ 0 0 -50.3 -32.4 -176.9 75.2 104.1 23.0 220 -2.2 0 0.0 0 0.0 0 0.0 9 66
225 225 LEU L H H < 3 TS+ 0 0 -49.9 -43.9 176.4 56.5 89.1 33.6 221 -2.4 0 0.0 0 0.0 0 0.0 10 55
226 226 ASP D S h < < TS+ 0 0 -93.0 150.1 -179.3 94.4 74.8 135.7 223 -1.6 0 0.0 222 -1.1 0 0.0 8 52
227 227 LYS K S S S- 0 0 179.7 -136.2 -178.9 -71.6 71.5 143.1 0 0.0 0 0.0 0 0.0 0 0.0 11 52
228 228 VAL V S S S+ 0 0 -118.2 -92.1 -179.4 49.8 98.1 57.0 0 0.0 0 0.0 0 0.0 0 0.0 12 42
229 229 ASP D S S S- 0 0 -69.7 117.2 -176.4 -137.4 75.1 122.0 0 0.0 231 -2.0 0 0.0 0 0.0 11 43
230 230 SER S e + 0 0 -67.0 36.6 177.5 116.5 64.4 100.6 0 0.0 276 -1.9 0 0.0 232 -0.6 16 47
231 231 ILE I E E Bfg + 206 276 -119.9 110.3 -179.5 160.6 30.8 153.7 229 -2.0 207 -6.0 205 -1.4 0 0.0 15 53
232 232 ILE I E E Bfg - 207 277 -125.3 123.5 176.6 -154.2 26.7 169.3 276 -1.9 278 -2.7 230 -0.6 234 -0.9 11 65
233 233 ILE I E E Bf + 208 0 -111.3 106.8 -177.2 156.5 30.5 151.2 207 -3.2 209 -4.6 0 0.0 0 0.0 12 69
234 234 GLY G E E Bf - 209 0 -124.1 122.5 179.2 -152.9 28.4 167.8 232 -0.9 236 -0.7 0 0.0 0 0.0 12 75
235 235 GLY G e + 0 0 -112.4 112.5 -179.5 152.9 29.3 156.5 209 -0.6 0 0.0 211 -0.5 0 0.0 13 73
236 236 GLY G h > T - 0 0 -136.5 151.8 -176.8 -135.7 43.6 161.4 234 -0.7 240 -0.9 0 0.0 0 0.0 11 70
237 237 MET M H H > TS+ 0 0 -75.1 -50.4 177.8 42.8 104.5 24.1 0 0.0 241 -1.3 0 0.0 0 0.0 11 63
238 238 ALA A H H > TS+ 0 0 -61.5 -45.8 -176.7 60.8 107.2 22.7 0 0.0 242 -4.6 0 0.0 0 0.0 13 55
239 239 PHE F H H > TS+ 0 0 -47.8 -46.1 174.9 47.0 106.4 25.1 0 0.0 243 -6.0 0 0.0 0 0.0 12 59
240 240 THR T H H X TS+ 0 0 -54.5 -44.9 178.5 46.9 114.7 27.0 236 -0.9 244 -2.2 0 0.0 0 0.0 14 53
241 241 PHE F H H < TS+ 0 0 -58.6 -54.9 -178.3 42.4 116.4 18.9 237 -1.3 0 0.0 0 0.0 0 0.0 12 50
242 242 LYS K H H < TS+ 0 0 -59.4 -47.1 -174.7 56.2 111.3 28.3 238 -4.6 0 0.0 0 0.0 0 0.0 8 46
243 243 LYS K H H < TS- 0 0 -56.5 -52.0 -178.3 -19.1 134.5 22.3 239 -6.0 0 0.0 0 0.0 0 0.0 7 38
244 244 VAL V S h < TS- 0 0 -123.5 -106.0 179.9 -133.3 71.1 69.4 240 -2.2 0 0.0 0 0.0 0 0.0 7 31
245 245 LEU L S h > TS+ 0 0 177.1 -57.7 -176.6 69.0 81.5 87.8 0 0.0 249 -2.8 0 0.0 0 0.0 9 29
246 246 GLU E H H > >TS+ 0 0 -55.5 -43.1 -176.2 62.1 94.3 29.7 0 0.0 250 -2.0 0 0.0 251 -0.8 9 27
247 247 ASN N H H > 5TS+ 0 0 -51.6 -50.3 175.3 35.8 114.5 20.9 0 0.0 251 -1.4 0 0.0 0 0.0 13 39
248 248 THR T H H > 5TS+ 0 0 -63.5 -47.1 -170.2 62.2 111.8 25.3 0 0.0 252 -4.2 0 0.0 0 0.0 13 43
249 249 GLU E H H < 5TS+ 0 0 -57.2 -59.5 173.0 20.5 120.5 19.5 245 -2.8 0 0.0 0 0.0 0 0.0 9 29
250 250 ILE I H H < 5TS+ 0 0 -70.5 -45.9 176.4 63.3 120.8 20.3 246 -2.0 0 0.0 0 0.0 0 0.0 11 29
251 251 GLY G H H < T - 0 0 -100.2 113.7 -169.5 -147.2 67.7 158.0 0 0.0 260 -2.1 0 0.0 0 0.0 9 38
257 257 LYS K T T 4 TS+ 0 0 -52.7 -51.6 174.2 32.8 98.5 29.5 255 -0.7 0 0.0 0 0.0 0 0.0 7 28
258 258 ALA A T h > TS+ 0 0 -63.8 -48.9 -178.0 61.1 115.0 20.2 0 0.0 262 -1.8 0 0.0 0 0.0 6 31
259 259 VAL V H H > TS+ 0 0 -51.2 -28.5 -177.9 71.6 91.0 44.1 0 0.0 263 -3.4 0 0.0 0 0.0 11 38
260 260 GLY G H H X TS+ 0 0 -59.9 -56.8 178.5 30.6 106.7 12.6 256 -2.1 264 -2.2 0 0.0 0 0.0 11 38
261 261 PRO P H H > TS+ 0 0 -62.9 -51.1 -176.6 46.1 125.4 13.9 0 0.0 265 -3.1 0 0.0 0 0.0 8 30
262 262 GLU E H H X TS+ 0 0 -57.7 -48.1 -178.8 49.7 113.3 27.7 258 -1.8 266 -5.0 0 0.0 0 0.0 9 39
263 263 ILE I H H X TS+ 0 0 -60.5 -50.7 177.9 43.0 114.0 21.7 259 -3.4 267 -2.5 0 0.0 0 0.0 10 51
264 264 ALA A H H X TS+ 0 0 -57.9 -46.8 -178.0 45.9 121.0 17.9 260 -2.2 268 -1.9 0 0.0 0 0.0 11 42
265 265 LYS K H H X TS+ 0 0 -61.4 -55.3 -179.3 41.6 115.2 21.9 261 -3.1 269 -2.0 0 0.0 0 0.0 8 35
266 266 LEU L H H X TS+ 0 0 -60.0 -43.4 -179.6 57.1 113.1 23.2 262 -5.0 270 -2.5 0 0.0 0 0.0 11 43
267 267 MET M H H X TS+ 0 0 -53.4 -46.0 -179.2 51.4 104.6 27.7 263 -2.5 271 -1.7 0 0.0 0 0.0 11 51
268 268 GLU E H H X TS+ 0 0 -57.9 -50.1 -179.2 49.5 108.7 21.0 264 -1.9 272 -2.0 0 0.0 0 0.0 8 37
269 269 LYS K H H X TS+ 0 0 -55.4 -42.5 179.9 59.9 105.6 28.7 265 -2.0 273 -4.2 0 0.0 0 0.0 8 30
270 270 ALA A H H X >TS+ 0 0 -53.9 -46.8 179.8 49.6 103.3 26.8 266 -2.5 274 -2.8 0 0.0 275 -0.6 14 40
271 271 LYS K H H < 5TS+ 0 0 -57.4 -50.2 -179.2 42.3 116.9 17.8 267 -1.7 0 0.0 0 0.0 0 0.0 11 36
272 272 ALA A H H < 5TS+ 0 0 -61.1 -50.9 -178.3 47.2 116.0 23.9 268 -2.0 0 0.0 0 0.0 0 0.0 7 21
273 273 LYS K H H < 5TS- 0 0 -59.8 -47.6 -178.3 -23.0 143.6 24.9 269 -4.2 0 0.0 0 0.0 0 0.0 10 30
274 274 GLY G T h < 5TS- 0 0 -129.4 -87.1 178.7 -114.8 83.3 64.2 270 -2.8 0 0.0 0 0.0 0 0.0 11 35
275 275 VAL V t T - 0 0 -100.7 -154.0 -177.1 -59.3 41.1 86.1 282 -0.5 318 -2.9 0 0.0 0 0.0 14 51
315 315 PRO P H H > TS+ 0 0 -60.1 -52.8 -177.7 41.0 133.0 19.6 0 0.0 319 -2.5 0 0.0 0 0.0 9 38
316 316 GLU E H H > TS+ 0 0 -60.2 -50.4 -179.5 47.7 118.0 22.2 0 0.0 320 -2.4 0 0.0 0 0.0 12 41
317 317 SER S H H > TS+ 0 0 -57.3 -45.6 -179.1 54.4 110.1 28.0 282 -0.8 321 -2.5 0 0.0 0 0.0 14 55
318 318 ARG R H H X TS+ 0 0 -57.4 -50.3 -176.7 46.6 109.1 20.7 314 -2.9 322 -3.2 0 0.0 0 0.0 14 50
319 319 LYS K H H X TS+ 0 0 -60.8 -52.5 -177.0 46.4 113.0 17.1 315 -2.5 323 -5.2 0 0.0 0 0.0 8 39
320 320 LEU L H H X TS+ 0 0 -56.6 -45.5 -178.9 49.3 114.7 21.8 316 -2.4 324 -3.9 0 0.0 0 0.0 11 44
321 321 PHE F H H X TS+ 0 0 -56.5 -52.6 175.0 38.2 118.2 19.0 317 -2.5 325 -2.6 0 0.0 0 0.0 12 57
322 322 ALA A H H X TS+ 0 0 -58.6 -41.6 -173.8 61.5 114.2 28.9 318 -3.2 326 -3.0 0 0.0 0 0.0 11 54
323 323 ALA A H H < TS+ 0 0 -56.2 -57.4 174.7 31.4 112.6 21.7 319 -5.2 0 0.0 0 0.0 0 0.0 9 42
324 324 THR T H H < TS+ 0 0 -63.3 -38.8 -175.7 69.4 112.0 28.2 320 -3.9 0 0.0 0 0.0 0 0.0 9 51
325 325 VAL V H H < TS+ 0 0 -48.7 -49.8 173.0 62.0 91.0 25.3 321 -2.6 327 -1.3 0 0.0 0 0.0 13 57
326 326 ALA A S h < TS+ 0 0 -77.2 102.8 -177.6 83.1 87.5 136.3 322 -3.0 0 0.0 0 0.0 0 0.0 9 41
327 327 LYS K S S S- 0 0 150.6 88.6 179.6 -109.6 88.4 87.0 325 -1.3 0 0.0 0 0.0 0 0.0 8 41
328 328 ALA A + 0 0 8.7 -114.1 -176.6 118.4 69.2 64.1 0 0.0 0 0.0 0 0.0 0 0.0 11 41
329 329 THR T S S S- 0 0 40.9 152.8 172.3 -86.4 78.7 62.7 0 0.0 0 0.0 0 0.0 0 0.0 13 54
330 330 VAL V B B a - 205 0 -81.5 153.3 -177.2 -130.4 45.4 127.5 204 -1.7 206 -1.8 0 0.0 332 -0.6 14 62
331 331 ILE I E E Di - 366 0 -121.5 117.4 179.3 -179.8 24.8 161.0 365 -1.4 367 -2.2 0 0.0 0 0.0 15 70
332 332 LEU L E E Di - 367 0 -119.8 120.4 -175.9 -174.0 4.2 169.1 330 -0.6 208 -1.4 0 0.0 0 0.0 11 86
333 333 TRP W E E Dib + 368 208 -120.6 119.3 178.4 166.3 11.1 166.0 367 -0.5 369 -0.9 0 0.0 0 0.0 12 78
334 334 ASN N + 0 0 -91.9 -96.8 -176.4 10.6 58.9 38.0 208 -0.5 373 -0.6 0 0.0 0 0.0 14 67
335 335 GLY G S S S- 0 0 -83.9 177.0 -179.1 -63.3 95.7 97.7 0 0.0 210 -0.7 0 0.0 0 0.0 12 63
336 336 PRO P - 0 0 -59.4 155.2 179.5 -113.2 45.1 99.7 0 0.0 0 0.0 0 0.0 0 0.0 13 60
337 337 PRO P S S S- 0 0 -57.6 -21.2 179.5 -62.9 91.6 38.2 0 0.0 211 -3.7 0 0.0 0 0.0 12 71
338 338 GLY G S S S- 0 0 174.9 -140.8 178.8 -1.3 110.8 146.3 0 0.0 340 -2.0 0 0.0 0 0.0 13 61
339 339 VAL V t > T + 0 0 -77.5 84.1 -174.2 161.7 67.8 126.4 0 0.0 342 -0.7 0 0.0 0 0.0 11 55
340 340 PHE F T T 3 T + 0 0 -83.9 -12.0 -176.2 63.5 64.2 57.2 338 -2.0 0 0.0 0 0.0 0 0.0 13 50
341 341 GLU E T T 3 TS+ 0 0 -98.1 3.9 179.6 73.8 86.2 72.6 0 0.0 0 0.0 0 0.0 0 0.0 7 37
342 342 PHE F S t X TS- 0 0 -124.9 75.8 179.8 -134.5 87.3 129.4 339 -0.7 345 -2.5 0 0.0 0 0.0 9 36
343 343 GLU E T T 3 TS+ 0 0 -27.6 132.7 -176.9 36.9 91.9 79.0 0 0.0 0 0.0 0 0.0 0 0.0 8 32
344 344 LYS K T T 3 TS+ 0 0 109.1 -43.1 178.4 50.1 121.8 108.3 0 0.0 0 0.0 0 0.0 0 0.0 6 36
345 345 PHE F S t < TS+ 0 0 -114.4 34.0 179.9 57.1 110.1 109.5 342 -2.5 0 0.0 0 0.0 0 0.0 14 46
346 346 ALA A S S S+ 0 0 -167.4 68.3 -179.1 86.5 77.8 111.1 0 0.0 0 0.0 0 0.0 0 0.0 14 48
347 347 ALA A S h > > TS+ 0 0 -132.4 -60.5 179.6 49.6 82.8 56.9 0 0.0 351 -1.3 0 0.0 350 -0.8 10 44
348 348 GLY G H H > 3 TS+ 0 0 -52.2 -38.3 -176.4 68.7 104.4 31.8 313 -0.5 352 -1.5 0 0.0 0 0.0 11 47
349 349 THR T H H > 3 TS+ 0 0 -51.5 -50.6 178.7 48.8 95.3 29.3 0 0.0 353 -2.3 0 0.0 0 0.0 15 63
350 350 LYS K H H > < TS+ 0 0 -55.1 -40.0 -175.7 63.7 105.3 25.4 347 -0.8 354 -2.5 0 0.0 0 0.0 10 53
351 351 ALA A H H X TS+ 0 0 -51.9 -49.6 177.7 41.0 105.7 28.4 347 -1.3 355 -1.1 0 0.0 0 0.0 10 47
352 352 LEU L H H X TS+ 0 0 -62.0 -47.5 -176.1 58.1 111.0 23.3 348 -1.5 356 -1.5 0 0.0 0 0.0 12 66
353 353 LEU L H H X TS+ 0 0 -53.3 -43.0 -175.8 58.5 100.9 32.9 349 -2.3 357 -1.7 0 0.0 0 0.0 11 70
354 354 ASP D H H X TS+ 0 0 -58.4 -55.0 -176.0 45.2 103.9 21.8 350 -2.5 358 -3.1 0 0.0 0 0.0 9 52
355 355 GLU E H H X TS+ 0 0 -59.4 -46.2 -175.1 55.5 109.9 23.2 351 -1.1 359 -5.3 0 0.0 0 0.0 11 51
356 356 VAL V H H X TS+ 0 0 -55.0 -54.3 178.4 36.4 115.5 20.5 352 -1.5 360 -3.3 0 0.0 0 0.0 12 61
357 357 VAL V H H < TS+ 0 0 -62.2 -48.8 -177.5 49.5 119.9 20.0 353 -1.7 0 0.0 0 0.0 0 0.0 14 53
358 358 LYS K H H X > TS+ 0 0 -55.7 -49.7 -177.7 45.2 115.0 20.0 354 -3.1 361 -0.6 0 0.0 362 -0.5 11 36
359 359 SER S H H < 3 TS+ 0 0 -59.2 -52.4 -176.1 103.7 77.1 20.9 355 -5.3 0 0.0 0 0.0 0 0.0 13 41
360 360 SER S T h < 3 TS+ 0 0 3.6 -70.3 175.9 28.4 100.5 63.5 356 -3.3 0 0.0 0 0.0 0 0.0 13 45
361 361 ALA A T T 4 < TS+ 0 0 -58.5 -90.5 171.9 39.7 130.7 13.9 358 -0.6 0 0.0 0 0.0 0 0.0 8 29
362 362 ALA A S t < TS+ 0 0 -42.4 178.5 -176.1 15.5 133.4 87.0 358 -0.5 0 0.0 0 0.0 0 0.0 6 27
363 363 GLY G S S S- 0 0 43.1 -127.8 -179.4 -57.6 127.2 104.5 0 0.0 0 0.0 0 0.0 0 0.0 11 39
364 364 ASN N - 0 0 -150.5 154.3 178.4 -63.0 64.0 174.3 0 0.0 0 0.0 0 0.0 0 0.0 12 45
365 365 THR T e - 0 0 -29.0 139.9 -177.1 -139.9 51.1 80.8 0 0.0 331 -1.4 0 0.0 0 0.0 11 52
366 366 VAL V E E Dij - 331 387 -120.7 116.8 177.7 -174.0 17.9 162.1 386 -2.3 388 -2.2 0 0.0 368 -0.6 15 62
367 367 ILE I E E Dij + 332 388 -117.4 102.1 179.4 145.1 24.3 152.7 331 -2.2 333 -0.5 0 0.0 0 0.0 15 72
368 368 ILE I E E Di + 333 0 -131.6 119.2 177.2 139.8 13.5 174.6 388 -2.9 0 0.0 366 -0.6 0 0.0 14 74
369 369 GLY G e + 0 0 -164.3 146.5 179.3 93.5 14.3 160.7 333 -0.9 0 0.0 0 0.0 0 0.0 14 60
370 370 GLY G S S S- 0 0 -177.4 -109.3 177.9 -66.9 77.0 120.8 0 0.0 393 -0.9 0 0.0 0 0.0 16 47
371 371 GLY G S h > TS+ 0 0 -137.5 -69.2 -176.1 40.6 120.5 69.4 0 0.0 375 -2.3 0 0.0 0 0.0 11 40
372 372 ASP D H H > TS+ 0 0 -56.3 -53.4 178.0 40.2 124.1 21.0 0 0.0 376 -1.7 0 0.0 0 0.0 10 46
373 373 THR T H H > TS+ 0 0 -60.8 -41.9 -177.7 64.1 107.9 28.6 334 -0.6 377 -4.4 0 0.0 0 0.0 13 54
374 374 ALA A H H > TS+ 0 0 -50.9 -45.7 175.8 46.6 104.6 25.6 0 0.0 378 -3.4 0 0.0 0 0.0 13 49
375 375 THR T H H X TS+ 0 0 -57.5 -47.2 179.9 50.7 112.3 23.0 371 -2.3 379 -3.6 0 0.0 0 0.0 8 38
376 376 VAL V H H X TS+ 0 0 -56.2 -48.4 -179.1 48.0 111.5 24.0 372 -1.7 380 -2.6 0 0.0 0 0.0 14 53
377 377 ALA A H H X TS+ 0 0 -59.9 -52.6 -178.9 42.8 115.4 19.3 373 -4.4 381 -2.9 0 0.0 0 0.0 10 50
378 378 LYS K H H < TS+ 0 0 -60.8 -49.7 -177.3 46.9 117.1 19.7 374 -3.4 0 0.0 0 0.0 0 0.0 8 34
379 379 LYS K H H < TS+ 0 0 -60.8 -53.2 175.9 34.6 121.8 19.3 375 -3.6 0 0.0 0 0.0 0 0.0 6 35
380 380 TYR Y H H < TS- 0 0 -64.2 -44.2 178.5 -110.3 123.8 23.8 376 -2.6 0 0.0 0 0.0 0 0.0 9 37
381 381 GLY G h < T - 0 0 107.6 103.6 179.8 -132.1 10.0 53.7 377 -2.9 0 0.0 0 0.0 0 0.0 7 32
382 382 VAL V t > T + 0 0 -40.0 -49.8 -178.6 171.9 42.6 29.7 0 0.0 385 -1.7 0 0.0 0 0.0 8 41
383 383 THR T T T 3 TS- 0 0 20.9 93.2 179.4 -7.0 78.7 38.0 0 0.0 0 0.0 0 0.0 0 0.0 5 29
384 384 ASP D T T 3 TS- 0 0 87.7 -20.8 174.6 -165.8 82.0 96.4 0 0.0 386 -9.7 0 0.0 0 0.0 6 30
385 385 LYS K t < T - 0 0 44.7 -41.2 -179.6 -156.5 16.8 82.6 382 -1.7 0 0.0 0 0.0 0 0.0 11 45
386 386 ILE I e + 0 0 30.8 71.0 175.4 19.7 60.6 35.2 384 -9.7 366 -2.3 0 0.0 0 0.0 12 38
387 387 SER S E E Dj S- 366 0 156.2 -130.5 -173.1 -19.5 110.1 162.2 0 0.0 389 -0.5 0 0.0 0 0.0 11 54
388 388 HIS H E E Dj - 367 0 -122.5 125.0 167.1 -171.2 23.6 160.7 366 -2.2 368 -2.9 0 0.0 390 -0.8 12 58
389 389 VAL V - 0 0 -105.2 103.9 -167.0 -161.3 28.8 164.0 387 -0.5 0 0.0 0 0.0 0 0.0 10 60
390 390 SER S - 0 0 -87.9 31.3 179.2 -159.3 6.7 96.0 388 -0.8 0 0.0 0 0.0 0 0.0 11 57
391 391 THR T + 0 0 -0.8 171.5 -170.4 80.5 69.4 68.7 0 0.0 0 0.0 0 0.0 0 0.0 10 55
392 392 GLY G S h > >TS- 0 0 66.2 64.5 -169.2 -162.0 71.5 15.0 0 0.0 396 -2.3 0 0.0 397 -0.7 12 48
393 393 GLY G H H > 5TS+ 0 0 -49.5 -52.7 174.2 20.4 84.6 25.2 370 -0.9 397 -0.6 0 0.0 0 0.0 13 43
394 394 GLY G H H > 5TS+ 0 0 -71.8 -55.1 -170.2 53.9 124.1 20.3 0 0.0 398 -2.1 0 0.0 0 0.0 8 47
395 395 ALA A H H > 5TS+ 0 0 -56.0 -46.6 179.7 51.3 107.2 31.7 0 0.0 399 -2.3 0 0.0 0 0.0 12 49
396 396 SER S H H X 5TS+ 0 0 -56.9 -47.7 -175.9 53.8 108.2 25.0 392 -2.3 400 -5.1 0 0.0 0 0.0 13 59
397 397 LEU L H H X TS+ 0 0 -54.6 -44.8 178.6 43.5 123.3 15.9 394 -2.1 403 -1.2 0 0.0 402 -1.2 12 53
399 399 LEU L H H < >5TS+ 0 0 -57.3 -47.3 178.9 50.2 112.2 28.4 395 -2.3 402 -0.6 0 0.0 0 0.0 13 61
400 400 LEU L H H < 35TS+ 0 0 -53.2 -42.0 -173.6 68.2 102.2 31.5 396 -5.1 0 0.0 0 0.0 0 0.0 11 69
401 401 GLU E H H < 35TS- 0 0 -52.6 -48.5 178.8 -106.2 116.8 37.1 397 -5.1 0 0.0 0 0.0 0 0.0 11 53
402 402 GLY G T h < <5T + 0 0 132.5 -7.2 177.8 146.1 65.1 71.7 398 -1.2 0 0.0 399 -0.6 0 0.0 9 42
403 403 LYS K t T - 0 0 71.0 106.5 -173.0 -139.0 2.8 31.0 0 0.0 409 -1.9 0 0.0 0 0.0 11 43
406 406 PRO P H H > TS+ 0 0 -61.5 -57.3 -177.6 38.2 95.8 19.8 0 0.0 410 -1.3 0 0.0 0 0.0 11 42
407 407 GLY G H H > TS+ 0 0 -59.3 -45.7 -178.2 55.5 115.8 27.6 0 0.0 411 -1.0 0 0.0 0 0.0 15 58
408 408 VAL V H H 4 > TS+ 0 0 -55.0 -45.3 -179.6 57.4 101.4 32.0 0 0.0 411 -0.6 0 0.0 0 0.0 10 63
409 409 ALA A H H < 3 TS+ 0 0 -55.6 -44.0 -179.2 62.6 96.4 29.0 405 -1.9 0 0.0 0 0.0 0 0.0 10 49
410 410 PHE F H H < 3 TS+ 0 0 -51.4 -41.7 176.0 78.3 94.4 29.0 406 -1.3 0 0.0 0 0.0 0 0.0 9 50
411 411 LEU L h < < T + 0 0 -69.7 143.6 -178.2 154.8 49.1 117.0 407 -1.0 0 0.0 408 -0.6 0 0.0 12 55
412 412 SER S S S S- 0 0 -132.3 -58.6 -178.7 -65.4 70.8 56.8 0 0.0 0 0.0 0 0.0 0 0.0 11 41
413 413 GLU E S S S- 0 0 161.8 41.6 -177.6 -66.2 84.0 77.5 0 0.0 0 0.0 0 0.0 0 0.0 10 34
414 414 LYS K 0 0 64.1 128.7 176.9 999.9 999.9 54.2 181 -1.7 0 0.0 0 0.0 0 0.0 12 40
415 415 LYS K 0 0 152.5 999.9 999.9 999.9 999.9 77.5 0 0.0 0 0.0 0 0.0 0 0.0 6 27
3pgk-.pdb
3PGK PHOSPHOTRANSFERASE(CARBOXYL AS ACCEPTOR) PHOSPHOGLYCERATE KINASE (E.C.2.7.2.3) COMPLEX WITH BAKER'S YEAST (SACCHAROMYCES $CE
author author
Kabs/Sand S SS SS EEEE SSS S HHHHHHHHHHHHHHHH S EEE SSSS S SHHHHHHHHHHH S EE SS H Kabs/Sand
chirality ++-+-++++--+-+-----+-+++--+--+--+-++++++++++++++++-+-+++---+++--+++----++-+++++++++++-+----+--+-+-+ chirality
bends S SS SS SSS S SSSSSSSSSSSSSSSS S SSSS S SSSSSSSSSSSS S SS S bends
turns TTTTTTTTTTTTTTTTTT TTTTTTTTTTTTT TT turns
5-turns >5555< 5-turns
3-turns >>3<< >3 3-turns
bridge-2 bb ccc bridge-2
bridge-1 aaaa bb dd bridge-1
sheets AAAA AAA AA sheets
4-turns >>>>XXXXX<<<< >>>>XXXXX<<<< >> 4-turns
summary S SS SS eEEEE SSS S hHHHHHHHHHHHHHHHHh S eEEEe SSSS S hHHHHHHHHHHHhSeEE SS hH summary
sequence SLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGP sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHHHHHSSS EEEE SS SS SS SSSSSSS HHHHHHHHHHHTS SEEEE SS SSSS TTSSS SS EEE HHHHHHHHHHHHHTS Kabs/Sand
chirality ++++++++-++---+++-++-+++----+-+++-+--+++++++++++++++++-+---++-++++--+-+++++-+-+-+---++++++++++++++-+ chirality
bends SSSSSSSSSSS SS SS SS SSSSSSS SSSSSSSSSSSSS S SS SSSS SSSSS SS SSSSSSSSSSSSSSS bends
turns TTTTTTTTT TTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns 3< >33< >33< >33< >33< 3-turns
bridge-2 dd eee bridge-2
bridge-1 ccc aaaa eee bridge-1
sheets AAAA AAAA AAA sheets
4-turns >>XXX<<<< >>>>XXXXX<<<< >>>>XXXXXXX<<<< 4-turns
summary HHHHHHHHhSS EEEE SS SS SS SSSSSSS hHHHHHHHHHHHht SEEEEeSS SSSS tTTtSS SSeEEEhHHHHHHHHHHHHHht summary
sequence EVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALEN sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand SS BEEEE SS STHHHHHHHHHSSSS EEEE HHHHHHHSSHHHHHH S S TTHHHHHHHHHHHHHHHT EE SEEEE SSSSSSS EEEESS Kabs/Sand
chirality -+-----+-+-+-+-+++++++++++-+-++-+-+-++++++--++++++--++--++++++++++++++++--++-+-+++-+--+-+-++---+--++ chirality
bends SS SS SSSSSSSSSSSSSSS SSSSSSSSSSSSSSS S S SSSSSSSSSSSSSSSSSS SS SSSSSSS SSS bends
turns TTTTTTTTTTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< >5555< >5555< 5-turns
3-turns >33< 3-turns
bridge-2 b gg C bridge-2
bridge-1 affff ffff gg HHHH HHHH bridge-1
sheets BBBB BBBB BB CCCC CCCC sheets
4-turns >>>>XXX<<<< >>>>X<<<<>>>><<<< >4>>X>XXXXXXXXX<<<< 4-turns
summary SS eEEEE SS thHHHHHHHHHhSSSeEEEEehHHHHHHHhhHHHHHHhS StThHHHHHHHHHHHHHHHhtEEe eEEEE SSSSSSS EEEEeS summary
sequence PTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAVGPEIAKLMEKAKAKGVEVVLPVDFIIADAFSASANTKTVTD sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand SSS SS SB HHHHHHHHHHHSS SBEEE S SS TTSTTSSSHHHHHHHHHHHHTTSS EEE SSHHHHHHHHH TT EE SHHHHHHHH Kabs/Sand
chirality +++++-+---+---++++++++++++-+----++----+++-++++++++++++++++++++----+++-+++++++++--+---+----+-++++++++ chirality
bends SSS SS S SSSSSSSSSSSSS S S SS SSSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSS SS S SSSSSSSSS bends
turns TTTTTTTTTTTTT TTTTTTT TTTTTTTTTTTTTTTT TTTTTTTTTTTTTTT TTTTTTTTT turns
5-turns >5555<>55 5-turns
3-turns >33X33< >33< >33< >33< >3 3-turns
bridge-2 b jj bridge-2
bridge-1 C aiii iii jj bridge-1
sheets DDD DDD DD sheets
4-turns >>>>XXXXX<<<< >>>>XXXXXX>>>XXX<<<< >>>>XXX<< 4-turns
summary SSS SS SBhHHHHHHHHHHHhS SBEEE S SStTTtTTtShHHHHHHHHHHHHhTtS eEEEeShHHHHHHHHHhtTTteEE hHHHHHHHH summary
sequence KEGIPAGWQGLDNGPESRKLFAATVAKATVILWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELL sequence
310 320 330 340 350 360 370 380 390 400
author author
Kabs/Sand HT HHHHH SS Kabs/Sand
chirality -+---++++++-- chirality
bends S SSSSS SS bends
turns TTT TTTTTTT turns
5-turns 55< 5-turns
3-turns 3< >33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns << >>>4<<< 4-turns
summary Hht hHHHHHhSS summary
sequence EGKELPGVAFLSEKK sequence
410
Messages
atoms too close 220 216 1.758 2.071 0.835 2.962