Secondary structure calculation program - copyright by David Keith Smith, 1989
1jofA.pdb
1JOF ISOMERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 355
A A K K hydrogen bonding Ooi's
strk chain/ l amino u & S structure bridge dihedral angles donor acceptor donor acceptor N N
num seq.no t acids t S + patterns partners phi psi omega alpha kappa tco to/energy fr/energy to/energy fr/energy 8 14
1 A 1 PRO P e 0 0 999.9 156.4 -179.6 999.9 999.9 999.9 0 0.0 22 -2.0 0 0.0 0 0.0 5 20
2 A 2 LEU L E E AA - 21 0 -95.8 142.4 -179.8 -175.6 999.9 137.9 0 0.0 0 0.0 0 0.0 0 0.0 8 28
3 A 3 HIS H E E AA - 20 0 -129.3 160.1 -179.4 -144.6 10.4 151.4 20 -1.9 20 -2.6 0 0.0 0 0.0 11 46
4 A 4 HIS H E E AAA 19 354 -135.9 142.9 178.0 999.9 999.9 167.8 354 -1.5 354 -2.6 355 -1.0 0 0.0 11 56
5!A 5 LEU L E E AA 18 0 -129.6 999.9 999.9 999.9 999.9 166.2 18 -2.6 18 -3.1 0 0.0 0 0.0 13 66
6!A 7 ILE I 0 0 999.9 146.7 180.0 999.9 999.9 999.9 0 0.0 16 -2.5 0 0.0 0 0.0 12 75
7 A 8 GLY G - 0 0 -111.7 -163.6 -177.7 -115.6 999.9 110.3 350 -0.9 349 -1.5 0 0.0 0 0.0 15 71
8 A 9 THR T B B B - 348 0 -140.8 158.4 -179.3 -138.7 10.7 161.6 0 0.0 0 0.0 0 0.0 0 0.0 17 62
9 A 10 TRP W S S S+ 0 0 -86.5 -11.7 -173.8 42.8 90.4 55.8 347 -2.3 0 0.0 0 0.0 0 0.0 13 50
10 A 11 THR T S S S- 0 0 -140.9 155.1 178.8 -64.6 89.8 158.9 0 0.0 0 0.0 0 0.0 0 0.0 10 44
11 A 12 PRO P S S S+ 0 0 -68.7 158.6 0.1 73.1 89.2 113.0 0 0.0 0 0.0 0 0.0 0 0.0 12 35
12 A 13 PRO P S S S- 0 0 -75.7 140.9 179.1 -133.8 84.0 63.4 0 0.0 0 0.0 0 0.0 0 0.0 10 30
13 A 14 GLY G e + 0 0 -64.6 139.3 178.6 148.6 41.1 112.1 37 -1.6 35 -1.4 0 0.0 0 0.0 15 47
14 A 15 ALA A E E A B - 0 34 -167.2 150.8 178.4 -136.6 40.2 163.9 0 0.0 16 -0.5 0 0.0 0 0.0 15 51
15 A 16 ILE I E E A B - 0 33 -115.0 124.1 -178.7 -153.2 24.6 166.2 33 -2.4 33 -2.7 0 0.0 0 0.0 12 66
16 A 17 PHE F E E A B - 0 32 -101.1 139.7 178.2 -153.0 2.3 143.7 6 -2.5 18 -0.6 14 -0.5 0 0.0 12 64
17 A 18 THR T E E A B - 0 31 -111.6 117.7 178.2 -169.7 13.2 162.5 31 -2.9 30 -2.8 0 0.0 31 -0.9 14 57
18 A 19 VAL V E E AAB - 5 29 -107.0 141.3 -179.6 -144.5 11.3 150.2 5 -3.1 5 -2.6 16 -0.6 0 0.0 12 53
19 A 20 GLN Q E E AAB - 4 28 -106.5 131.9 179.7 -163.3 10.3 152.7 28 -3.2 28 -1.7 0 0.0 21 -0.5 12 45
20 A 21 PHE F E E AAB - 3 27 -119.3 121.2 -179.7 -156.2 6.5 164.6 3 -2.6 3 -1.9 0 0.0 22 -0.8 12 47
21 A 22 ASP D E E >AAB >T - 2 26 -95.5 107.7 -177.9 -165.8 2.4 148.1 26 -1.9 25 -2.0 19 -0.5 26 -0.9 11 35
22 A 23 ASP D T e 4 5TS+ 0 0 -76.4 3.6 178.6 49.7 86.8 65.8 1 -2.0 0 0.0 20 -0.8 0 0.0 9 35
23 A 24 GLU E T T 4 5TS+ 0 0 -105.0 -44.0 179.2 28.0 122.0 39.7 0 0.0 0 0.0 0 0.0 0 0.0 5 20
24 A 25 LYS K T T 4 5TS- 0 0 -90.3 -15.5 180.0 -134.0 101.5 52.8 0 0.0 0 0.0 0 0.0 0 0.0 5 19
25 A 26 LEU L T T < 5T + 0 0 59.4 57.2 178.4 136.0 55.6 15.5 21 -2.0 0 0.0 0 0.0 0 0.0 9 30
26 A 27 THR T E E AB T - 0 0 -35.2 116.7 -177.6 -129.6 61.6 91.7 0 0.0 39 -2.7 0 0.0 0 0.0 9 38
37 A 38 GLN Q T T 3 TS+ 0 0 -42.9 -39.5 -177.5 40.9 104.7 37.6 0 0.0 13 -1.6 0 0.0 0 0.0 10 32
38 A 39 ASP D T T 3 TS+ 0 0 -100.8 16.2 177.8 75.7 99.9 76.7 0 0.0 0 0.0 0 0.0 0 0.0 7 36
39 A 40 GLU E t < T + 0 0 -118.8 52.7 179.6 171.3 60.7 112.9 36 -2.7 0 0.0 0 0.0 0 0.0 12 47
40 A 41 PRO P - 0 0 -61.7 144.2 -178.5 -122.1 34.4 111.8 0 0.0 42 -0.8 0 0.0 0 0.0 16 50
41 A 42 ILE I + 0 0 -98.3 107.5 -178.5 173.7 33.1 140.0 0 0.0 0 0.0 0 0.0 0 0.0 13 63
42 A 43 SER S 0 0 -84.8 -9.9 176.3 999.9 999.9 54.9 55 -1.7 0 0.0 40 -0.8 0 0.0 12 65
43!A 44 TRP W E E BC 55 0 -157.0 999.9 999.9 999.9 999.9 143.6 55 -0.7 55 -2.4 0 0.0 0 0.0 11 67
44!A 46 THR T E E B* 0 0 999.9 151.9 178.2 999.9 999.9 999.9 0 0.0 53 -2.9 0 0.0 0 0.0 10 63
45 A 47 PHE F E E BC - 52 0 -91.6 158.3 177.6 -120.3 999.9 125.2 0 0.0 0 0.0 0 0.0 0 0.0 11 58
46 A 48 ASP D e > T - 0 0 -84.5 -175.1 -176.7 -75.8 51.4 102.9 51 -1.5 49 -1.4 0 0.0 0 0.0 14 48
47 A 49 HIS H T T 3 TS+ 0 0 -61.4 -16.4 180.0 32.9 133.3 47.9 0 0.0 0 0.0 0 0.0 0 0.0 10 42
48 A 50 GLU E T T 3 TS- 0 0 -119.5 7.0 -178.5 -118.4 106.0 72.5 0 0.0 0 0.0 0 0.0 0 0.0 6 37
49 A 51 ARG R S t < TS+ 0 0 57.2 36.3 178.0 120.3 82.7 28.1 46 -1.4 0 0.0 0 0.0 0 0.0 9 45
50 A 52 LYS K S e S+ 0 0 -103.2 -9.3 -179.8 39.3 72.6 61.0 0 0.0 64 -3.4 0 0.0 0 0.0 11 40
51 A 53 ASN N E E B D - 0 63 -138.6 152.0 175.2 -150.5 65.6 165.0 0 0.0 46 -1.5 0 0.0 0 0.0 13 53
52 A 54 ILE I E E BCD - 45 62 -122.3 129.9 177.8 -164.3 12.4 173.3 62 -3.0 62 -2.7 0 0.0 0 0.0 12 72
53 A 55 TYR Y E E B*D - 0 61 -110.9 143.7 -178.9 -163.9 13.5 155.7 44 -2.9 0 0.0 0 0.0 0 0.0 14 74
54 A 56 GLY G E E B*D - 0 60 -136.8 149.8 176.7 -133.8 30.9 165.3 60 -2.3 60 -1.7 0 0.0 56 -1.0 12 74
55 A 57 ALA A E E BCD 43 59 -90.2 104.8 -177.3 999.9 999.9 148.9 43 -2.4 42 -1.7 0 0.0 43 -0.7 14 68
56!A 58 ALA A e 0 0 -117.8 999.9 999.9 999.9 999.9 127.5 58 -2.7 58 -2.5 54 -1.0 0 0.0 14 60
57!A 60 LYS K e 0 0 999.9 2.6 -177.8 999.9 999.9 999.9 0 0.0 78 -0.6 0 0.0 0 0.0 10 55
58 A 61 LYS K E E B E - 0 77 -127.1 160.9 175.4 -141.0 999.9 148.7 56 -2.5 56 -2.7 0 0.0 60 -0.6 11 60
59 A 62 TRP W E E BDE - 55 76 -114.7 106.2 -176.7 -161.4 40.6 166.1 76 -2.4 76 -2.9 0 0.0 0 0.0 14 66
60 A 63 SER S E E BDE - 54 75 -99.3 159.1 -176.8 -156.5 14.9 127.3 54 -1.7 54 -2.3 58 -0.6 0 0.0 14 66
61 A 64 SER S E E BDE - 53 74 -133.7 130.1 179.4 -177.4 9.8 173.1 74 -2.8 73 -2.9 0 0.0 74 -1.4 14 66
62 A 65 PHE F E E BDE - 52 72 -132.2 138.8 178.7 -136.6 20.9 174.0 52 -2.7 52 -3.0 0 0.0 0 0.0 13 58
63 A 66 ALA A E E BDE - 51 71 -90.2 137.3 -177.4 -151.6 19.8 138.5 71 -2.4 71 -2.8 0 0.0 65 -0.5 12 40
64 A 67 VAL V E E B E + 0 70 -119.0 111.0 -179.3 166.7 26.4 159.1 50 -3.4 0 0.0 0 0.0 0 0.0 12 44
65 A 68 LYS K E E B * S- 0 0 -87.7 -35.6 178.8 -21.3 76.3 34.0 69 -2.3 0 0.0 63 -0.5 0 0.0 8 28
66 A 69 SER S E E B E> TS- 0 69 -160.1 174.4 179.8 -77.6 83.0 158.3 69 -0.9 69 -1.4 0 0.0 0 0.0 6 33
67 A 70 PRO P T T 3 TS+ 0 0 -51.5 -32.3 -177.2 37.3 132.1 36.7 0 0.0 0 0.0 0 0.0 0 0.0 9 40
68 A 71 THR T T T 3 TS+ 0 0 -103.4 0.9 -179.5 74.4 104.9 65.4 0 0.0 70 -0.6 0 0.0 0 0.0 9 37
69 A 72 GLU E E E BE < T + 66 0 -119.8 91.0 -179.9 154.2 52.6 145.1 66 -1.4 65 -2.3 0 0.0 66 -0.9 8 32
70 A 73 ILE I E E BE - 64 0 -119.4 122.4 -177.3 -165.3 21.2 166.2 68 -0.6 72 -0.5 0 0.0 0 0.0 11 45
71 A 74 VAL V E E BE - 63 0 -119.3 120.1 178.7 -128.2 20.2 157.4 63 -2.8 63 -2.4 0 0.0 0 0.0 7 37
72 A 75 HIS H E E BE + 62 0 -57.5 126.3 179.6 165.5 34.1 110.5 70 -0.5 0 0.0 0 0.0 0 0.0 9 45
73 A 76 GLU E E E B* - 0 0 -120.7 -15.1 -179.1 -9.2 56.7 58.1 61 -2.9 0 0.0 0 0.0 0 0.0 9 36
74 A 77 ALA A E E BE - 61 0 -178.4 158.0 179.8 -158.1 39.3 161.2 61 -1.4 61 -2.8 0 0.0 0 0.0 9 42
75 A 78 SER S E E BE - 60 0 -149.1 112.9 -179.4 -165.8 18.7 153.9 0 0.0 0 0.0 0 0.0 0 0.0 9 47
76 A 79 HIS H E E BE - 59 0 -101.8 154.8 179.9 -116.0 20.6 132.9 59 -2.9 59 -2.4 0 0.0 0 0.0 7 51
77 A 80 PRO P E E BE - 58 0 -83.0 165.2 -179.9 -87.6 40.3 112.6 0 0.0 0 0.0 0 0.0 0 0.0 8 54
78 A 81 ILE I e - 0 0 -74.3 129.7 -179.2 -151.1 47.2 124.8 57 -0.6 0 0.0 0 0.0 0 0.0 12 59
79 A 82 GLY G + 0 0 -98.5 174.1 179.1 48.0 55.0 118.3 0 0.0 81 -0.7 0 0.0 0 0.0 12 53
80 A 83 GLY G S S S+ 0 0 108.1 -114.8 179.5 48.5 94.2 153.3 0 0.0 0 0.0 0 0.0 0 0.0 14 46
81 A 84 HIS H S g > TS- 0 0 -66.4 139.3 -179.3 -126.8 79.5 113.2 79 -0.7 84 -1.3 0 0.0 0 0.0 9 40
82 A 85 PRO P G G > TS+ 0 0 -53.1 -43.7 -177.8 48.9 106.9 27.8 0 0.0 85 -0.8 0 0.0 0 0.0 8 29
83 A 86 ARG R G G > TS+ 0 0 -79.5 -6.7 178.6 97.5 80.1 56.3 0 0.0 86 -1.2 0 0.0 0 0.0 7 28
84 A 87 ALA A G G < TS+ 0 0 -47.8 -40.1 -179.6 40.4 91.5 30.8 81 -1.3 0 0.0 0 0.0 0 0.0 15 41
85 A 88 ASN N G G < TS+ 0 0 -88.2 -12.0 -179.8 119.3 82.2 55.4 82 -0.8 0 0.0 0 0.0 0 0.0 11 37
86 A 89 ASP D g X T - 0 0 -54.0 138.0 178.2 -133.3 67.1 108.8 83 -1.2 89 -1.5 0 0.0 0 0.0 7 25
87 A 90 ALA A T T 3 TS+ 0 0 -69.2 -9.4 179.8 61.6 103.8 52.7 0 0.0 0 0.0 0 0.0 0 0.0 5 23
88 A 91 ASP D T T 3 TS+ 0 0 -97.4 2.8 179.9 79.6 89.8 64.2 0 0.0 0 0.0 0 0.0 0 0.0 4 16
89 A 92 THR T S t < TS- 0 0 -108.0 154.3 -179.1 -130.6 77.0 143.5 86 -1.5 0 0.0 0 0.0 0 0.0 9 24
90 A 93 ASN N + 0 0 -81.8 3.6 -178.8 136.4 58.8 63.0 0 0.0 0 0.0 0 0.0 0 0.0 8 27
91 A 94 THR T - 0 0 -51.6 136.5 -177.9 -176.1 33.1 102.7 0 0.0 0 0.0 0 0.0 0 0.0 13 44
92 A 95 ARG R E E CF - 111 0 -144.2 137.6 176.8 -114.4 34.8 177.8 111 -1.9 111 -1.6 0 0.0 94 -0.6 10 55
93 A 96 ALA A E E CF + 110 0 -66.6 116.0 -174.8 163.5 47.0 125.1 0 0.0 0 0.0 0 0.0 0 0.0 14 64
94 A 97 ILE I E E C* + 0 0 -111.5 -36.7 -179.5 22.2 46.7 36.0 109 -2.3 0 0.0 92 -0.6 0 0.0 13 65
95 A 98 PHE F E E CF - 109 0 -139.3 154.1 -175.7 -170.4 53.3 170.1 109 -1.4 109 -2.7 0 0.0 0 0.0 12 70
96 A 99 LEU L E E CF - 108 0 -144.6 139.1 178.0 -168.8 2.7 176.5 0 0.0 0 0.0 0 0.0 0 0.0 14 69
97 A 100 LEU L E E CF - 107 0 -134.9 126.7 180.0 -155.8 8.3 169.2 107 -2.7 107 -3.1 0 0.0 99 -0.6 9 67
98 A 101 ALA A E E CF - 106 0 -104.7 115.2 179.3 -130.7 20.6 150.9 0 0.0 0 0.0 0 0.0 0 0.0 13 62
99 A 102 ALA A e - 0 0 -57.4 143.5 -179.8 -154.5 8.0 103.3 105 -2.3 0 0.0 97 -0.6 0 0.0 13 51
100 A 103 LYS K S S S+ 0 0 -103.3 -0.3 176.4 61.8 74.2 63.6 0 0.0 0 0.0 0 0.0 0 0.0 7 39
101 A 104 GLN Q S t > TS- 0 0 -118.5 156.9 179.6 -39.3 99.2 150.4 0 0.0 104 -2.4 0 0.0 0 0.0 7 34
102 A 105 PRO P T T 3 TS+ 0 0 -51.9 145.8 1.2 29.6 124.7 100.9 0 0.0 0 0.0 0 0.0 0 0.0 7 33
103 A 106 PRO P T T 3 TS- 0 0 -86.2 18.6 178.3 -149.1 86.3 156.5 0 0.0 0 0.0 0 0.0 0 0.0 10 38
104 A 107 TYR Y t < T + 0 0 59.7 32.1 179.3 174.5 30.9 37.6 101 -2.4 0 0.0 0 0.0 0 0.0 14 50
105 A 108 ALA A e - 0 0 -65.0 163.6 179.5 -125.2 27.8 99.3 0 0.0 99 -2.3 0 0.0 0 0.0 12 57
106 A 109 VAL V E E CFG - 98 121 -116.0 132.3 -178.6 -155.7 15.7 161.3 121 -2.6 121 -2.7 0 0.0 108 -0.5 13 71
107 A 110 TYR Y E E CFG - 97 120 -111.2 123.3 -175.7 -173.4 17.7 161.5 97 -3.1 97 -2.7 0 0.0 0 0.0 12 79
108 A 111 ALA A E E CFG - 96 119 -125.1 147.1 -179.1 -150.5 15.3 156.5 119 -3.0 119 -2.7 106 -0.5 0 0.0 14 77
109 A 112 ASN N E E CF - 95 0 -120.3 119.9 178.0 -156.1 4.0 159.0 95 -2.7 94 -2.3 0 0.0 95 -1.4 16 76
110 A 113 PRO P E E CF - 93 0 -80.3 166.5 -178.3 -154.0 24.1 118.9 0 0.0 0 0.0 0 0.0 0 0.0 16 66
111 A 114 PHE F E E CF + 92 0 -143.5 162.9 -178.8 22.9 45.6 161.0 92 -1.6 92 -1.9 0 0.0 0 0.0 13 59
112 A 115 TYR Y S S S+ 0 0 81.7 -138.9 -179.8 6.4 109.4 129.4 0 0.0 0 0.0 0 0.0 0 0.0 9 46
113 A 116 LYS K S S S+ 0 0 -75.3 159.8 179.0 17.9 128.8 109.1 0 0.0 0 0.0 0 0.0 0 0.0 8 40
114 A 117 PHE F S S S+ 0 0 49.5 51.4 -177.1 125.5 86.1 26.1 0 0.0 0 0.0 0 0.0 0 0.0 12 43
115 A 118 ALA A + 0 0 -126.5 25.0 -178.4 124.8 16.3 86.1 0 0.0 0 0.0 0 0.0 0 0.0 17 52
116 A 119 GLY G e + 0 0 -72.7 18.5 -179.3 67.4 64.2 78.7 0 0.0 138 -2.4 0 0.0 0 0.0 13 51
117 A 120 TYR Y E E C H - 0 137 -139.2 157.1 174.7 -134.3 69.0 165.1 0 0.0 0 0.0 0 0.0 0 0.0 15 58
118 A 121 GLY G E E C H - 0 136 -100.9 155.2 178.7 -138.6 23.0 136.3 136 -2.9 136 -0.5 0 0.0 120 -0.5 16 70
119 A 122 ASN N E E CGH - 108 135 -118.9 123.7 179.8 -165.9 14.2 165.9 108 -2.7 108 -3.0 0 0.0 0 0.0 16 68
120 A 123 VAL V E E CGH - 107 134 -110.2 132.1 -179.2 -170.3 5.9 156.2 134 -2.9 134 -1.3 118 -0.5 133 -1.3 14 66
121 A 124 PHE F E E CGH - 106 132 -123.1 136.4 177.1 -145.4 13.6 165.2 106 -2.7 106 -2.6 0 0.0 0 0.0 13 59
122 A 125 SER S E E C H - 0 131 -88.5 165.3 178.8 -135.6 23.2 121.6 131 -2.4 130 -2.3 0 0.0 131 -0.8 14 48
123 A 126 VAL V E E C H - 0 129 -123.6 155.5 -179.6 -110.3 13.5 154.7 0 0.0 0 0.0 0 0.0 0 0.0 14 50
124 A 127 SER S e > T - 0 0 -73.1 175.7 179.2 -90.2 44.9 96.4 128 -2.3 127 -2.1 0 0.0 0 0.0 8 36
125 A 128 GLU E T T 3 TS+ 0 0 -59.5 -20.6 -179.9 50.3 133.6 40.0 0 0.0 0 0.0 0 0.0 0 0.0 5 24
126 A 129 THR T T T 3 TS- 0 0 -96.1 -2.6 179.3 -105.2 123.5 63.6 0 0.0 0 0.0 0 0.0 0 0.0 5 34
127 A 130 GLY G t < T + 0 0 91.1 13.2 -179.2 147.7 69.1 53.0 124 -2.1 0 0.0 0 0.0 0 0.0 10 47
128 A 131 LYS K e - 0 0 -81.4 144.2 178.2 -95.7 64.6 123.4 0 0.0 124 -2.3 0 0.0 130 -0.6 13 46
129 A 132 LEU L E E CH + 123 0 -59.8 111.4 -177.4 176.0 55.4 118.3 0 0.0 0 0.0 0 0.0 0 0.0 14 54
130 A 133 GLU E E E C* - 0 0 -85.9 -68.2 -175.9 -18.0 43.8 13.7 122 -2.3 0 0.0 128 -0.6 0 0.0 8 42
131 A 134 LYS K E E CH - 122 0 -149.1 145.3 176.6 -110.6 56.5 179.0 122 -0.8 122 -2.4 0 0.0 133 -1.2 7 39
132 A 135 ASN N E E CH + 121 0 -74.2 102.3 -179.0 176.9 38.9 130.0 0 0.0 0 0.0 0 0.0 0 0.0 10 45
133 A 136 VAL V E E C* + 0 0 -84.3 -16.7 -179.3 10.8 59.2 47.3 120 -1.3 0 0.0 131 -1.2 0 0.0 9 37
134 A 137 GLN Q E E CH - 120 0 -163.8 143.6 175.0 -161.7 43.8 164.6 120 -1.3 120 -2.9 0 0.0 0 0.0 9 40
135 A 138 ASN N E E CH - 119 0 -124.5 92.3 -178.6 -169.6 28.3 149.7 0 0.0 0 0.0 0 0.0 0 0.0 11 47
136 A 139 TYR Y E E CH - 118 0 -85.6 143.3 -178.5 -122.6 16.6 127.5 118 -0.5 118 -2.9 0 0.0 0 0.0 11 47
137 A 140 GLU E E E CH + 117 0 -96.0 152.5 176.7 169.6 31.7 126.7 0 0.0 0 0.0 0 0.0 0 0.0 8 48
138 A 141 TYR Y e - 0 0 -110.2 -103.8 175.7 -57.6 64.8 61.1 116 -2.4 0 0.0 0 0.0 0 0.0 8 52
139 A 142 GLN Q t > T - 0 0 -146.2 154.4 -176.2 -105.7 44.1 164.5 0 0.0 142 -2.5 0 0.0 0 0.0 7 41
140 A 143 GLU E T T 3 TS+ 0 0 -44.9 -37.2 -179.2 56.6 122.2 36.0 0 0.0 0 0.0 0 0.0 0 0.0 7 32
141 A 144 ASN N T T 3 TS+ 0 0 -65.7 -29.6 -175.3 124.0 84.2 54.0 0 0.0 0 0.0 0 0.0 0 0.0 8 37
142 A 145 THR T t < T + 0 0 -50.6 148.3 176.8 172.0 30.1 87.7 139 -2.5 0 0.0 0 0.0 0 0.0 13 51
143 A 146 GLY G - 0 0 -152.7 75.0 179.4 -169.6 14.6 122.9 0 0.0 160 -1.9 0 0.0 161 -0.6 14 55
144 A 147 ILE I B B C + 159 0 -70.6 132.1 178.9 172.9 11.5 123.6 0 0.0 0 0.0 0 0.0 0 0.0 14 66
145 A 148 HIS H 0 0 -120.1 1.0 179.3 999.9 999.9 67.2 158 -2.2 0 0.0 0 0.0 0 0.0 14 64
146!A 149 GLY G 0 0 -175.4 999.9 999.9 999.9 999.9 156.0 0 0.0 158 -3.1 0 0.0 0 0.0 12 68
147!A 151 VAL V 0 0 999.9 143.3 178.3 999.9 999.9 999.9 0 0.0 156 -2.8 0 0.0 0 0.0 9 61
148 A 152 PHE F B B D - 155 0 -91.6 160.8 174.5 -109.8 999.9 124.0 0 0.0 0 0.0 0 0.0 0 0.0 9 59
149 A 153 ASP D t > T - 0 0 -80.6 163.0 -179.1 -91.8 50.2 121.9 154 -1.6 152 -2.2 0 0.0 0 0.0 11 47
150 A 154 PRO P T T 3 TS+ 0 0 -47.7 -27.4 -179.0 51.2 130.0 39.8 0 0.0 0 0.0 0 0.0 0 0.0 8 37
151 A 155 THR T T T 3 TS- 0 0 -84.3 -19.5 -178.9 -129.5 104.2 47.6 0 0.0 0 0.0 0 0.0 0 0.0 6 33
152 A 156 GLU E S t < TS+ 0 0 66.6 43.8 177.6 113.9 78.3 26.2 149 -2.2 0 0.0 0 0.0 0 0.0 10 41
153 A 157 THR T S e S+ 0 0 -112.4 -22.9 179.1 44.1 72.2 58.1 0 0.0 170 -2.8 0 0.0 0 0.0 9 42
154 A 158 TYR Y E E DI - 169 0 -131.1 137.6 -177.7 -158.3 66.5 171.5 0 0.0 149 -1.6 0 0.0 0 0.0 12 51
155 A 159 LEU L E E DID - 168 148 -116.6 127.9 -179.8 -159.2 7.4 163.3 168 -2.4 168 -2.7 0 0.0 0 0.0 13 67
156 A 160 TYR Y E E DI - 167 0 -109.8 135.1 -178.0 -161.6 6.7 153.8 147 -2.8 0 0.0 0 0.0 0 0.0 12 72
157 A 161 SER S E E DI - 166 0 -122.9 135.6 178.9 -141.2 15.7 161.9 166 -1.9 166 -2.2 0 0.0 159 -0.8 13 74
158 A 162 ALA A E E DI - 165 0 -93.1 106.3 -177.9 -161.4 18.1 144.8 146 -3.1 145 -2.2 0 0.0 160 -1.0 16 74
159 A 163 ASP D E E >DIC >T - 164 144 -92.7 97.7 -177.2 -179.4 10.7 139.9 164 -2.8 164 -1.8 157 -0.8 163 -0.7 17 62
160 A 164 LEU L T T 4 5TS+ 0 0 -65.1 -53.1 -177.7 36.2 78.3 18.2 143 -1.9 0 0.0 158 -1.0 0 0.0 14 57
161 A 165 THR T T T 4 5TS+ 0 0 -76.6 -26.0 178.8 45.5 121.0 36.5 143 -0.6 0 0.0 0 0.0 0 0.0 10 47
162 A 166 ALA A T T 4 5TS- 0 0 -90.2 -4.5 179.1 -133.7 105.5 57.7 0 0.0 0 0.0 0 0.0 0 0.0 9 45
163 A 167 ASN N T e < 5T + 0 0 55.2 54.2 -178.7 101.4 63.3 23.8 159 -0.7 184 -2.4 0 0.0 0 0.0 14 46
164 A 168 LYS K E E DIJ T - 0 0 -73.6 165.5 -179.2 -102.9 30.3 106.4 175 -3.3 174 -1.7 169 -0.7 0 0.0 9 33
172 A 176 ALA A T T 3 TS+ 0 0 -59.4 -30.4 -179.6 64.2 121.7 34.0 0 0.0 0 0.0 0 0.0 0 0.0 6 28
173 A 177 SER S T T 3 TS- 0 0 -65.9 -20.9 -179.4 -110.4 119.3 44.1 0 0.0 0 0.0 0 0.0 0 0.0 6 30
174 A 178 GLY G S t < TS+ 0 0 109.6 -16.8 180.0 121.4 82.0 81.2 171 -1.7 0 0.0 0 0.0 0 0.0 11 43
175 A 179 GLU E e - 0 0 -78.1 157.8 -178.1 -129.1 55.0 112.1 0 0.0 171 -3.3 0 0.0 0 0.0 10 43
176 A 180 VAL V E E DJ - 170 0 -108.9 174.2 -177.8 -163.2 15.4 124.6 0 0.0 0 0.0 0 0.0 0 0.0 9 47
177 A 181 GLU E E E DJ - 169 0 -154.7 130.9 -179.6 -103.6 32.4 165.7 169 -1.3 169 -3.5 0 0.0 0 0.0 9 36
178 A 182 LEU L E E DJ + 168 0 -61.8 142.0 175.8 168.8 34.7 106.8 0 0.0 0 0.0 0 0.0 0 0.0 7 35
179 A 183 VAL V E E D* - 0 0 -115.9 -48.8 179.6 -76.6 56.8 50.4 167 -2.4 0 0.0 0 0.0 0 0.0 8 34
180 A 184 GLY G E E DJ - 167 0 171.1 -172.2 -180.0 -117.7 34.7 172.5 167 -1.8 167 -3.0 0 0.0 0 0.0 7 36
181 A 185 SER S E E DJ - 166 0 -153.1 161.7 180.0 -154.6 8.2 166.5 0 0.0 0 0.0 0 0.0 0 0.0 8 43
182 A 186 VAL V E E DJ - 165 0 -139.3 141.0 176.5 -117.1 26.0 175.5 165 -2.1 165 -2.6 0 0.0 0 0.0 8 47
183 A 187 ASP D E E DJ - 164 0 -75.1 153.1 177.4 -100.4 40.6 118.3 0 0.0 0 0.0 0 0.0 0 0.0 8 41
184 A 188 ALA A e - 0 0 -64.8 156.4 -179.2 -103.1 40.0 109.3 163 -2.4 0 0.0 0 0.0 0 0.0 11 50
185 A 189 PRO P S S S+ 0 0 -51.3 -41.3 -178.3 29.7 103.7 29.7 0 0.0 0 0.0 0 0.0 0 0.0 6 41
186 A 190 ASP D S t > TS- 0 0 -124.9 147.6 -179.8 -125.1 77.7 156.8 0 0.0 189 -1.9 0 0.0 0 0.0 6 35
187 A 191 PRO P T T 3 TS+ 0 0 -58.1 -28.5 -178.0 52.9 112.1 34.8 0 0.0 0 0.0 0 0.0 0 0.0 7 27
188 A 192 GLY G T T 3 TS+ 0 0 -91.3 7.1 -179.3 86.0 86.6 69.4 0 0.0 0 0.0 0 0.0 0 0.0 7 36
189 A 193 ASP D t < T - 0 0 -68.5 -64.1 -179.6 -169.4 61.6 7.0 186 -1.9 208 -2.2 0 0.0 207 -1.4 13 51
190 A 194 HIS H - 0 0 69.4 84.5 -179.8 -123.6 25.1 7.6 0 0.0 0 0.0 0 0.0 0 0.0 15 51
191 A 195 PRO P + 0 0 -57.7 131.1 178.8 160.9 42.0 106.9 0 0.0 0 0.0 0 0.0 0 0.0 17 61
192 A 196 ARG R + 0 0 -121.5 -28.1 -176.3 19.5 59.3 51.7 205 -2.8 0 0.0 0 0.0 0 0.0 16 65
193 A 197 TRP W E E EK - 205 0 -147.5 154.7 178.7 -165.2 53.4 168.8 205 -1.4 205 -2.6 0 0.0 0 0.0 13 68
194 A 198 VAL V E E EK 204 0 -143.9 138.8 179.7 999.9 999.9 177.8 0 0.0 0 0.0 0 0.0 0 0.0 14 68
195!A 199 ALA A E E EK 203 0 -126.0 999.9 999.9 999.9 999.9 155.5 203 -2.2 203 -2.7 0 0.0 0 0.0 10 68
196!A 201 HIS H t > T 0 0 999.9 140.2 -179.1 999.9 999.9 999.9 0 0.0 199 -2.1 0 0.0 0 0.0 11 50
197 A 202 PRO P T T 3 T + 0 0 -51.5 -26.9 180.0 56.5 999.9 42.8 0 0.0 0 0.0 0 0.0 0 0.0 8 38
198 A 203 THR T T T 3 TS- 0 0 -78.1 -19.3 -177.5 -126.6 106.3 45.1 0 0.0 0 0.0 0 0.0 0 0.0 8 36
199 A 204 GLY G S t < TS+ 0 0 85.5 3.4 -178.9 110.4 82.7 61.9 196 -2.1 0 0.0 0 0.0 0 0.0 10 41
200 A 205 ASN N S e S+ 0 0 -80.0 -29.3 -177.3 37.2 74.7 40.1 0 0.0 216 -2.6 0 0.0 0 0.0 10 42
201 A 206 TYR Y E E E L - 0 215 -132.7 154.3 -179.3 -169.1 55.4 159.5 0 0.0 0 0.0 0 0.0 0 0.0 13 55
202 A 207 LEU L E E E L - 0 214 -136.1 142.7 -179.6 -146.5 14.6 168.0 214 -2.2 214 -2.3 0 0.0 0 0.0 13 69
203 A 208 TYR Y E E EKL - 195 213 -118.2 128.7 179.1 -161.2 8.7 163.8 195 -2.7 195 -2.2 0 0.0 205 -0.5 10 80
204 A 209 ALA A E E EKL 194 212 -113.6 120.5 178.8 999.9 999.9 159.5 212 -2.6 212 -2.8 0 0.0 0 0.0 13 73
205!A 210 LEU L E E EK 193 0 -87.0 999.9 999.9 999.9 999.9 138.7 193 -2.6 192 -2.8 203 -0.5 193 -1.4 15 72
206!A 212 GLU E 0 0 999.9 -55.9 -178.4 999.9 999.9 999.9 0 0.0 250 -2.2 0 0.0 0 0.0 14 62
207 A 213 ALA A + 0 0 -77.6 -26.2 -180.0 54.9 999.9 35.0 189 -1.4 0 0.0 0 0.0 0 0.0 10 54
208 A 214 GLY G S S S- 0 0 -77.4 -15.8 -179.4 -145.8 95.8 47.3 189 -2.2 0 0.0 0 0.0 0 0.0 9 54
209 A 215 ASN N e + 0 0 48.6 57.3 -179.6 99.6 59.1 19.9 0 0.0 231 -2.1 0 0.0 232 -0.5 14 60
210 A 216 ARG R E E E M S- 0 230 -162.2 162.4 178.5 -116.7 72.1 172.5 0 0.0 0 0.0 0 0.0 0 0.0 13 67
211 A 217 ILE I E E E M - 0 229 -107.1 128.4 177.8 -158.3 28.6 158.9 229 -2.3 229 -1.9 0 0.0 0 0.0 11 72
212 A 218 CYS C E E ELM - 204 228 -109.9 134.2 -178.6 -131.8 13.1 158.3 204 -2.8 204 -2.6 0 0.0 0 0.0 12 64
213 A 219 GLU E E E EL* - 203 0 -87.1 134.1 178.7 -171.6 21.7 130.5 227 -2.7 225 -2.0 0 0.0 0 0.0 15 57
214 A 220 TYR Y E E ELM - 202 224 -128.7 134.7 177.2 -151.0 14.9 167.9 202 -2.3 202 -2.2 0 0.0 0 0.0 12 53
215 A 221 VAL V E E ELM - 201 223 -98.3 138.0 179.8 -125.2 27.4 148.3 223 -2.9 223 -2.5 0 0.0 217 -0.6 12 43
216 A 222 ILE I e - 0 0 -86.5 118.8 179.1 -133.6 17.2 139.5 200 -2.6 0 0.0 0 0.0 0 0.0 11 48
217 A 223 ASP D t > T - 0 0 -70.0 113.5 -178.8 -153.7 9.9 127.5 215 -0.6 221 -3.7 0 0.0 0 0.0 8 34
218 A 224 PRO P T T 4 TS+ 0 0 -62.6 -22.1 179.4 62.1 91.0 39.7 0 0.0 0 0.0 0 0.0 0 0.0 5 25
219 A 225 ALA A T T 4 TS+ 0 0 -68.2 -45.0 -178.3 8.7 126.6 20.5 0 0.0 0 0.0 0 0.0 0 0.0 4 17
220 A 226 THR T T T 4 T 0 0 -111.9 -14.7 -177.6 999.9 999.9 55.1 0 0.0 0 0.0 0 0.0 0 0.0 4 30
221!A 227 HIS H t < T 0 0 74.7 999.9 999.9 999.9 999.9 50.5 217 -3.7 0 0.0 0 0.0 0 0.0 8 39
222!A 229 PRO P 0 0 999.9 137.5 179.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 10 53
223 A 230 VAL V E E EM - 215 0 -124.2 126.1 -179.4 -117.8 999.9 172.7 215 -2.5 215 -2.9 0 0.0 0 0.0 7 41
224 A 231 TYR Y E E EM - 214 0 -65.4 133.6 -179.6 -161.7 16.2 116.3 0 0.0 0 0.0 0 0.0 0 0.0 10 42
225 A 232 THR T E E E* - 0 0 -93.1 -7.1 -179.6 -112.7 43.3 63.0 213 -2.0 0 0.0 0 0.0 0 0.0 7 30
226 A 233 HIS H E E E* S+ 0 0 83.1 11.2 177.2 125.3 78.6 56.0 0 0.0 0 0.0 0 0.0 0 0.0 6 29
227 A 234 HIS H E E E* + 0 0 -103.5 129.5 177.5 162.7 29.9 153.3 0 0.0 213 -2.7 0 0.0 0 0.0 7 36
228 A 235 SER S E E EM - 212 0 -141.2 157.7 179.4 -151.4 21.6 163.9 0 0.0 0 0.0 0 0.0 0 0.0 8 49
229 A 236 PHE F E E EM - 211 0 -133.3 141.7 -179.4 -110.3 24.5 171.9 211 -1.9 211 -2.3 0 0.0 0 0.0 8 51
230 A 237 PRO P E E EM - 210 0 -73.0 144.7 179.3 -171.2 18.2 114.1 0 0.0 0 0.0 0 0.0 0 0.0 9 49
231 A 238 LEU L S e S+ 0 0 -113.3 -1.8 173.1 40.3 80.4 71.5 209 -2.1 0 0.0 0 0.0 0 0.0 15 62
232 A 239 ILE I S S S- 0 0 -139.1 153.9 -179.1 -76.6 109.4 164.7 209 -0.5 0 0.0 0 0.0 0 0.0 12 54
233 A 240 PRO P t > T - 0 0 -55.4 131.8 179.3 -103.3 54.8 104.9 0 0.0 236 -2.0 0 0.0 0 0.0 7 40
234 A 241 PRO P T T 3 TS+ 0 0 -57.1 129.1 179.7 10.9 104.9 111.5 0 0.0 0 0.0 0 0.0 0 0.0 5 29
235 A 242 GLY G T T 3 TS+ 0 0 84.9 -7.5 -178.7 150.0 85.5 72.8 0 0.0 0 0.0 0 0.0 0 0.0 4 17
236 A 243 ILE I t < T - 0 0 -59.7 137.1 179.3 -99.2 61.7 109.5 233 -2.0 0 0.0 0 0.0 0 0.0 6 31
237 A 244 PRO P + 0 0 -56.9 122.4 -179.3 165.2 54.6 114.7 0 0.0 0 0.0 0 0.0 0 0.0 4 30
238 A 245 ASP D + 0 0 -133.9 28.4 179.0 97.7 33.5 82.2 0 0.0 247 -1.5 0 0.0 240 -0.5 7 38
239 A 246 ARG R B B E - 246 0 -123.9 103.9 176.6 -137.1 64.3 152.6 0 0.0 0 0.0 0 0.0 0 0.0 9 26
240 A 247 ASP D t > > T - 0 0 -50.3 112.9 -178.8 -150.7 15.3 109.1 245 -2.1 244 -3.8 238 -0.5 243 -1.7 9 20
241 A 248 PRO P T T 4 3 TS+ 0 0 -71.6 -1.3 -179.1 54.3 93.2 55.8 0 0.0 0 0.0 0 0.0 0 0.0 6 14
242 A 249 GLU E T T 4 3 TS+ 0 0 -113.3 21.3 -175.8 19.2 126.7 86.6 0 0.0 0 0.0 0 0.0 0 0.0 4 12
243 A 250 THR T T T 4 < TS- 0 0 -158.8 -33.1 -175.4 -134.9 82.4 63.8 240 -1.7 0 0.0 0 0.0 0 0.0 6 13
244 A 251 GLY G S t < TS+ 0 0 75.5 -12.3 176.3 120.5 72.5 69.9 240 -3.8 0 0.0 0 0.0 0 0.0 7 15
245 A 252 LYS K S S S- 0 0 -79.1 164.2 -176.5 -86.4 73.2 115.5 0 0.0 240 -2.1 0 0.0 0 0.0 7 24
246 A 253 GLY G B B E - 239 0 -71.3 162.1 178.8 -144.1 18.1 102.1 0 0.0 0 0.0 0 0.0 0 0.0 9 36
247 A 254 LEU L S e S+ 0 0 -98.1 -13.3 -179.4 55.6 82.8 59.2 238 -1.5 268 -2.8 0 0.0 0 0.0 10 43
248 A 255 TYR Y E E FN - 267 0 -126.5 146.3 179.6 -171.3 56.9 161.2 0 0.0 0 0.0 0 0.0 0 0.0 13 55
249 A 256 ARG R E E FN - 266 0 -137.1 111.0 -179.3 -131.6 24.4 160.0 266 -2.5 266 -2.5 0 0.0 0 0.0 13 60
250 A 257 ALA A E E FN - 265 0 -60.1 147.5 -175.0 -172.4 26.8 104.8 206 -2.2 0 0.0 0 0.0 0 0.0 15 68
251 A 258 ASP D E E F* - 0 0 -108.8 -80.4 -175.0 -12.9 38.6 35.9 264 -3.1 0 0.0 0 0.0 0 0.0 15 72
252 A 259 VAL V E E F* - 0 0 -136.1 154.5 177.2 -159.8 39.4 157.5 0 0.0 264 -1.8 0 0.0 0 0.0 12 71
253 A 260 CYS C E E FN + 263 0 -134.0 141.7 -177.3 171.6 17.6 173.2 0 0.0 0 0.0 0 0.0 0 0.0 12 67
254 A 261 ALA A e - 0 0 -154.6 139.5 -179.8 -126.0 27.1 169.0 262 -2.6 0 0.0 0 0.0 0 0.0 10 64
255 A 262 LEU L - 0 0 -83.4 151.2 178.4 -121.4 29.3 120.6 0 0.0 0 0.0 0 0.0 0 0.0 12 60
256 A 263 THR T t > T - 0 0 -82.3 171.8 179.5 -89.0 38.5 110.3 261 -2.2 259 -1.0 0 0.0 0 0.0 13 48
257 A 264 PHE F T T 3 TS+ 0 0 -46.6 -49.1 -177.3 48.0 125.4 30.6 309 -0.6 0 0.0 0 0.0 0 0.0 11 35
258 A 265 SER S T T 3 TS- 0 0 -71.1 -22.1 -178.6 -128.8 102.1 43.4 0 0.0 0 0.0 0 0.0 0 0.0 8 30
259 A 266 GLY G S t < TS+ 0 0 85.2 0.6 179.1 107.4 83.9 61.0 256 -1.0 0 0.0 0 0.0 0 0.0 9 43
260 A 267 LYS K 0 0 -82.0 -22.1 -178.6 999.9 999.9 44.3 0 0.0 281 -3.5 0 0.0 0 0.0 10 46
261!A 268 TYR Y 0 0 -130.5 999.9 999.9 999.9 999.9 148.5 0 0.0 256 -2.2 0 0.0 0 0.0 10 54
262!A 270 PHE F e 0 0 999.9 150.5 179.4 999.9 999.9 999.9 0 0.0 254 -2.6 0 0.0 0 0.0 13 73
263 A 271 ALA A E E FNO - 253 277 -145.9 159.6 179.5 -165.3 999.9 165.0 277 -2.6 277 -3.4 0 0.0 0 0.0 12 70
264 A 272 SER S E E F*O - 0 276 -145.4 168.0 177.1 -165.8 9.5 159.9 252 -1.8 251 -3.1 0 0.0 0 0.0 16 70
265 A 273 SER S E E FNO - 250 275 -148.8 156.2 179.5 -139.5 15.9 166.5 275 -2.3 275 -2.3 0 0.0 0 0.0 18 67
266 A 274 ARG R E E FN - 249 0 -120.3 160.3 177.6 -124.6 12.1 143.7 249 -2.5 249 -2.5 0 0.0 0 0.0 17 61
267 A 275 ALA A E E FN - 248 0 -98.5 150.3 180.0 -137.7 13.8 139.6 299 -1.9 0 0.0 0 0.0 0 0.0 14 50
268 A 276 ASN N S e S+ 0 0 -88.1 0.4 177.1 61.7 86.8 65.1 247 -2.8 0 0.0 0 0.0 0 0.0 10 43
269 A 277 LYS K S t > TS- 0 0 -128.4 136.7 -177.5 -133.5 79.2 174.2 0 0.0 272 -1.9 0 0.0 0 0.0 8 37
270 A 278 PHE F T T 3 TS+ 0 0 -59.1 -26.8 179.8 59.0 104.3 41.8 0 0.0 0 0.0 0 0.0 0 0.0 10 29
271 A 279 GLU E T T 3 TS+ 0 0 -81.4 -4.3 178.9 81.1 95.2 58.0 0 0.0 0 0.0 0 0.0 0 0.0 6 25
272 A 280 LEU L S t < TS- 0 0 -101.0 151.5 178.4 -119.7 80.5 137.8 269 -1.9 0 0.0 0 0.0 0 0.0 9 38
273 A 281 GLN Q - 0 0 -88.0 145.2 175.3 -144.1 17.8 128.9 0 0.0 0 0.0 0 0.0 0 0.0 13 42
274 A 282 GLY G e - 0 0 -90.2 -174.7 -179.7 -124.4 24.1 106.8 298 -2.2 296 -2.0 0 0.0 0 0.0 17 56
275 A 283 TYR Y E E FOP - 265 295 -140.2 158.1 179.0 -159.8 16.0 164.2 265 -2.3 265 -2.3 0 0.0 0 0.0 14 61
276 A 284 ILE I E E FOP - 264 294 -133.7 135.9 -177.8 -169.8 16.7 171.6 294 -2.3 294 -2.5 0 0.0 0 0.0 14 65
277 A 285 ALA A E E FOP - 263 293 -131.3 155.4 -179.0 -156.7 7.8 159.7 263 -3.4 263 -2.6 0 0.0 0 0.0 13 61
278 A 286 GLY G E E F P - 0 292 -133.5 143.7 -179.3 -169.9 8.5 168.9 292 -1.5 291 -2.3 0 0.0 292 -1.4 11 65
279 A 287 PHE F E E F P - 0 290 -133.5 152.3 177.3 -136.4 17.5 161.9 0 0.0 0 0.0 0 0.0 0 0.0 12 57
280 A 288 LYS K E E F P - 0 289 -108.0 134.6 -178.0 -149.4 22.2 155.3 289 -2.3 288 -2.3 0 0.0 289 -1.1 11 45
281 A 289 LEU L E E F P - 0 287 -109.6 131.5 177.7 -130.4 9.9 152.2 260 -3.5 0 0.0 0 0.0 0 0.0 12 45
282 A 290 ARG R e > T - 0 0 -68.4 159.9 -178.9 -106.2 34.8 108.1 286 -2.7 285 -1.7 0 0.0 0 0.0 9 31
283 A 291 ASP D T T 3 TS+ 0 0 -60.1 -30.8 -179.5 57.0 120.4 34.5 0 0.0 0 0.0 0 0.0 0 0.0 6 25
284 A 292 CYS C T T 3 TS- 0 0 -76.8 -10.5 179.1 -103.8 123.5 52.1 0 0.0 0 0.0 0 0.0 0 0.0 6 29
285 A 293 GLY G S t < TS+ 0 0 113.6 -23.0 178.6 125.4 77.9 81.4 282 -1.7 0 0.0 0 0.0 0 0.0 12 41
286 A 294 SER S e - 0 0 -68.0 158.4 -179.2 -101.2 69.9 106.3 0 0.0 282 -2.7 0 0.0 288 -0.7 10 41
287 A 295 ILE I E E FP - 281 0 -84.9 118.1 -179.8 -167.0 31.7 137.9 0 0.0 0 0.0 0 0.0 0 0.0 10 49
288 A 296 GLU E E E F* - 0 0 -70.4 -51.3 -179.5 -33.4 59.4 18.0 280 -2.3 0 0.0 286 -0.7 0 0.0 8 35
289 A 297 LYS K E E FP - 280 0 -164.6 164.8 176.9 -99.6 55.4 173.3 280 -1.1 280 -2.3 0 0.0 291 -0.6 7 32
290 A 298 GLN Q E E FP - 279 0 -93.0 123.1 -178.8 -170.3 29.7 147.3 0 0.0 0 0.0 0 0.0 0 0.0 11 40
291 A 299 LEU L E E F* - 0 0 -84.1 -31.5 -179.3 -10.2 61.5 35.2 278 -2.3 0 0.0 289 -0.6 0 0.0 9 37
292 A 300 PHE F E E FP - 278 0 -165.2 159.8 176.9 -163.4 37.5 177.2 278 -1.4 278 -1.5 0 0.0 0 0.0 8 38
293 A 301 LEU L E E FP + 277 0 -147.8 106.8 -176.7 167.0 33.9 149.2 0 0.0 0 0.0 0 0.0 0 0.0 12 43
294 A 302 SER S E E FP - 276 0 -130.6 151.1 179.4 -103.9 37.5 158.6 276 -2.5 276 -2.3 0 0.0 0 0.0 7 43
295 A 303 PRO P E E FP - 275 0 -68.8 144.6 178.5 -137.0 32.8 113.4 0 0.0 0 0.0 0 0.0 0 0.0 8 48
296 A 304 THR T e - 0 0 -96.8 163.3 -179.3 -104.7 28.3 127.4 274 -2.0 0 0.0 0 0.0 0 0.0 10 56
297 A 305 PRO P S S S+ 0 0 -58.5 -35.9 -179.1 17.0 100.4 28.8 0 0.0 0 0.0 0 0.0 0 0.0 7 48
298 A 306 THR T S S S- 0 0 -122.9 -171.9 180.0 -93.5 92.0 122.7 0 0.0 274 -2.2 0 0.0 0 0.0 13 45
299 A 307 SER S - 0 0 -79.0 -11.5 -177.5 -123.1 57.3 51.6 0 0.0 267 -1.9 0 0.0 0 0.0 18 45
300 A 308 GLY G t > T - 0 0 88.9 -18.3 -179.3 -141.6 30.5 79.9 0 0.0 303 -2.4 0 0.0 320 -1.1 17 57
301 A 309 GLY G T T 3 TS- 0 0 61.9 -130.3 179.1 -19.0 72.5 115.2 0 0.0 0 0.0 0 0.0 0 0.0 14 48
302 A 310 HIS H T T 3 TS+ 0 0 -86.6 -2.2 -176.8 32.1 142.6 60.8 0 0.0 0 0.0 0 0.0 0 0.0 9 55
303 A 311 SER S t < T + 0 0 -116.9 -107.5 -175.8 157.0 34.9 60.7 300 -2.4 0 0.0 0 0.0 0 0.0 12 63
304 A 312 ASN N + 0 0 74.0 23.1 -179.8 170.5 42.7 46.0 318 -2.1 0 0.0 0 0.0 0 0.0 17 71
305 A 313 ALA A - 0 0 -68.7 125.6 179.8 -142.3 25.1 117.8 0 0.0 318 -1.1 0 0.0 0 0.0 12 72
306 A 314 VAL V B B F - 317 0 -93.1 143.6 -178.7 -168.4 14.4 134.1 0 0.0 0 0.0 0 0.0 0 0.0 15 72
307 A 315 SER S - 0 0 -136.9 96.7 -179.9 -155.4 7.0 142.7 316 -3.3 0 0.0 0 0.0 0 0.0 10 62
308 A 316 PRO P - 0 0 -65.8 143.5 177.5 -100.4 35.9 110.1 0 0.0 0 0.0 0 0.0 0 0.0 13 54
309 A 317 CYS C t > T - 0 0 -64.2 129.6 -179.6 -137.8 31.8 123.1 315 -2.5 312 -0.8 0 0.0 257 -0.6 12 48
310 A 318 PRO P T T 3 TS+ 0 0 -67.0 -14.6 -179.0 38.6 96.7 52.4 0 0.0 0 0.0 0 0.0 0 0.0 8 41
311 A 319 TRP W T T 3 TS+ 0 0 -117.7 1.8 -179.4 35.6 118.9 68.0 0 0.0 0 0.0 0 0.0 0 0.0 5 30
312 A 320 SER S t X T - 0 0 -158.8 135.6 179.2 -143.2 58.4 160.0 309 -0.8 315 -0.8 0 0.0 0 0.0 10 32
313 A 321 ASP D T T 3 TS+ 0 0 -67.3 -18.2 -174.8 84.7 89.1 45.9 0 0.0 0 0.0 0 0.0 0 0.0 11 35
314 A 322 GLU E T T 3 T 0 0 -60.9 -30.8 -179.1 999.9 999.9 40.9 0 0.0 330 -2.4 0 0.0 0 0.0 7 44
315!A 323 TRP W t < T 0 0 -121.2 999.9 999.9 999.9 999.9 149.6 312 -0.8 309 -2.5 0 0.0 0 0.0 10 56
316!A 325 ALA A 0 0 999.9 155.1 177.0 999.9 999.9 999.9 0 0.0 307 -3.3 0 0.0 0 0.0 12 71
317 A 326 ILE I E E GQF - 326 306 -143.9 145.1 -179.3 -158.8 999.9 174.4 326 -1.8 326 -2.3 0 0.0 0 0.0 12 73
318 A 327 THR T E E GQ - 325 0 -124.6 155.2 177.7 -175.8 7.0 154.3 305 -1.1 304 -2.1 0 0.0 0 0.0 16 71
319 A 328 ASP D e - 0 0 -144.5 152.6 178.5 -157.3 19.9 168.4 324 -1.2 0 0.0 0 0.0 0 0.0 18 62
320 A 329 ASP D S S S+ 0 0 -119.3 24.7 177.2 80.8 81.2 86.5 300 -1.1 0 0.0 0 0.0 0 0.0 16 55
321 A 330 GLN Q S S S- 0 0 -88.6 -51.2 179.4 -1.6 122.9 29.5 0 0.0 0 0.0 0 0.0 0 0.0 10 44
322 A 331 GLU E S S S- 0 0 -110.4 -24.6 178.3 -115.1 103.7 50.1 0 0.0 0 0.0 0 0.0 0 0.0 8 42
323 A 332 GLY G e + 0 0 93.2 40.3 179.7 158.3 53.3 32.6 0 0.0 343 -2.8 0 0.0 0 0.0 14 47
324 A 333 TRP W E E G R - 0 342 -100.5 149.4 171.0 -159.6 34.7 135.3 0 0.0 319 -1.2 0 0.0 326 -0.6 13 54
325 A 334 LEU L E E GQR - 318 341 -115.7 113.2 178.5 -173.7 28.8 174.2 341 -2.3 341 -2.2 0 0.0 0 0.0 14 63
326 A 335 GLU E E E GQR - 317 340 -110.8 150.6 178.1 -152.6 13.9 151.2 317 -2.3 317 -1.8 324 -0.6 0 0.0 12 62
327 A 336 ILE I E E G R - 0 339 -126.6 126.3 -179.9 -170.5 12.4 169.4 339 -3.0 338 -2.9 0 0.0 339 -1.4 11 58
328 A 337 TYR Y E E G R - 0 337 -112.0 158.4 177.1 -134.5 16.3 140.9 0 0.0 0 0.0 0 0.0 0 0.0 11 53
329 A 338 ARG R E E G R - 0 336 -110.9 139.8 178.9 -146.7 9.9 153.6 336 -3.0 336 -2.0 0 0.0 331 -0.6 10 42
330 A 339 TRP W E E G R + 0 335 -107.3 112.7 -176.8 159.4 33.5 161.3 314 -2.4 0 0.0 0 0.0 0 0.0 11 45
331 A 340 LYS K E E G R> T - 0 334 -142.2 125.3 -178.6 -12.0 64.7 168.9 334 -2.5 334 -1.0 329 -0.6 0 0.0 7 29
332 A 341 ASP D T T 3 TS- 0 0 52.9 38.9 -179.1 -60.6 125.4 29.4 0 0.0 0 0.0 0 0.0 0 0.0 4 20
333 A 342 GLU E T T 3 TS+ 0 0 56.5 37.0 174.1 106.9 116.4 33.9 0 0.0 0 0.0 0 0.0 0 0.0 6 34
334 A 343 PHE F E E GR < T - 331 0 -137.6 145.4 -179.0 -136.4 61.7 168.7 331 -1.0 331 -2.5 0 0.0 0 0.0 6 30
335 A 344 LEU L E E GR + 330 0 -107.1 135.4 176.9 175.4 22.9 150.0 0 0.0 0 0.0 0 0.0 0 0.0 8 41
336 A 345 HIS H E E GR - 329 0 -141.1 135.6 -179.3 -118.0 31.4 174.2 329 -2.0 329 -3.0 0 0.0 0 0.0 7 35
337 A 346 ARG R E E GR + 328 0 -69.3 140.1 179.0 171.6 31.3 117.4 0 0.0 0 0.0 0 0.0 0 0.0 8 38
338 A 347 VAL V E E G* - 0 0 -124.1 -15.5 -179.7 -0.6 60.1 57.9 327 -2.9 0 0.0 0 0.0 0 0.0 10 31
339 A 348 ALA A E E GR + 327 0 -169.2 157.8 179.1 172.4 55.8 169.4 327 -1.4 327 -3.0 0 0.0 0 0.0 10 38
340 A 349 ARG R E E GR - 326 0 -168.5 158.5 178.6 -158.2 11.8 169.2 0 0.0 0 0.0 0 0.0 0 0.0 10 48
341 A 350 VAL V E E GR - 325 0 -146.2 142.3 -180.0 -138.6 14.6 176.5 325 -2.2 325 -2.3 0 0.0 0 0.0 10 42
342 A 351 ARG R E E GR - 324 0 -104.3 136.1 179.0 -157.4 8.0 146.9 0 0.0 0 0.0 0 0.0 0 0.0 8 43
343 A 352 ILE I e - 0 0 -118.9 105.1 -179.7 -152.1 8.0 155.8 323 -2.8 345 -1.6 0 0.0 0 0.0 9 43
344 A 353 PRO P + 0 0 -56.1 23.0 -175.9 119.7 55.0 89.4 0 0.0 0 0.0 0 0.0 0 0.0 7 33
345 A 354 GLU E S t > TS- 0 0 -107.6 161.4 180.0 -85.3 73.0 131.1 343 -1.6 348 -1.8 0 0.0 0 0.0 6 37
346 A 355 PRO P T T 3 TS- 0 0 -57.5 126.9 177.4 -7.8 108.6 108.8 0 0.0 0 0.0 0 0.0 0 0.0 9 36
347 A 356 GLY G T T 3 TS+ 0 0 64.2 11.1 -178.2 168.4 90.8 57.5 0 0.0 9 -2.3 0 0.0 0 0.0 10 43
348 A 357 PHE F B B B < T 8 0 -67.0 133.1 177.9 999.9 999.9 111.1 345 -1.8 0 0.0 0 0.0 0 0.0 15 53
349!A 358 GLY G 0 0 113.6 999.9 999.9 999.9 999.9 37.4 7 -1.5 0 0.0 0 0.0 0 0.0 15 57
350!A 360 ASN N 0 0 999.9 147.3 -179.3 999.9 999.9 999.9 0 0.0 7 -0.9 0 0.0 0 0.0 15 70
351 A 361 ALA A - 0 0 -113.8 140.5 179.3 -167.8 999.9 154.9 0 0.0 0 0.0 0 0.0 0 0.0 14 68
352 A 362 ILE I - 0 0 -127.3 141.0 -179.6 -121.8 21.2 166.1 0 0.0 0 0.0 0 0.0 0 0.0 9 65
353 A 363 TRP W + 0 0 -90.0 128.8 176.6 166.4 30.6 135.0 0 0.0 0 0.0 0 0.0 0 0.0 9 56
354 A 364 TYR Y B B A 4 0 -124.1 129.8 178.4 999.9 999.9 165.8 4 -2.6 4 -1.5 0 0.0 0 0.0 8 47
355 A 365 ASP D 0 0 69.7 999.9 999.9 999.9 999.9 52.2 0 0.0 4 -1.0 0 0.0 0 0.0 6 42
1jofA.pdb
1JOF ISOMERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEE BSSSS EEEEEEEETTTTEEEEEEEEE TT EEE TTSSEEEEE EEEEEEEEETTEEEEEEEEE SSGGGG TTS EEEEEEE S Kabs/Sand
chirality -- --+-+-+--------++-+-+-++---+--+++-+ --+-++---- ------+--+++--+------++-++++-++-+--++-----+ chirality
bends SSSS SSS SS SSSS SSSS SSSSSS SSS S bends
turns TTTTTT TTTT TTTT TTTT TTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >>><444< 4-turns
summary eEEEE BSSSSeEEEEEEEEeTTTEEEEEEEEEetTTt EEEeTTteEEEEEeeEEEEEEEEETTEEEEEEEEEe SgGGGGgTTt EEEEEEEeS summary
sequence PLHHLIGTWTPPGAIFTVQFDDEKLTCKLIKRTEIPQDEPISWTFDHERKNIYGAAKKWSSFAVKSPTEIVHEASHPIGGHPRANDADTNTRAIFLLAAK sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand STT EEEEEESSS EEEEEEE TT EEEEEEEEE TT B B TTSSEEEEEETTTTEEEEEEE TTS EEEEEEEE SSTT EEE TTSS Kabs/Sand
chirality -+-+------++++++--------+-+-+--++---+--+++-+ --+-++------++-+--------+-+---+------+-++--++- +-++ chirality
bends SSS SSS SS SS SSSS SSS SSS SSSS SSS bends
turns TTTT TTTT TTTT TTTT TTTTTT TTTT TTTT TTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33< >33< >33< >33< 3-turns
bridge-2 GGG HHHHHHH D C JJJJJJJ bridge-2
bridge-1 FFFFFF GGG H*HH*HHHH C D IIIIII IIIIII JJJ*JJJJ KKK bridge-1
sheets CCCCCC CCCCCCC CCCCCCCCC DDDDDD DDDDDDD DDDDDDDD EEE sheets
4-turns >444< 4-turns
summary tTTteEEEEEESSS eEEEEEEEeTTteEEEEEEEEEetTTt B BtTTteEEEEEETTTeEEEEEEEeTTteEEEEEEEEeStTTt EEEtTTte summary
sequence QPPYAVYANPFYKFAGYGNVFSVSETGKLEKNVQNYEYQENTGIHGVFDPTETYLYSADLTANKLWTHRKLASGEVELVGSVDAPDPGDHPRWVAHPTGN sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand EEEEE S EEEEEE TTT EEEEEEEESS TT B TTTSSBSEEEEEE TTS EEEEESSTTS EEEEEEE TTS EEEEEEEEE SS Kabs/Sand
chirality --- +-+--------++ ---++---+--++-++--++-+--+-----+---+-+ -----+-++-----------+-+-------+---+--- chirality
bends S S SS S SS SS SSSSS S SSS SSSSS SSS SS bends
turns TTTTT TTTT TTTTT TTTT TTTT TTTT T turns
5-turns 5-turns
3-turns >33< >33< >33< >33< >33< > 3-turns
bridge-2 LLLL MMM*MM OOO PPPPPPP bridge-2
bridge-1 KKK LLLL MM***MMM E E NNN**N N*NNN OOO P*PP*PPPP bridge-1
sheets EEEEE EEEEEE EEEEEEEE FFFFFF FFFFF FFFFFFF FFFFFFFFF sheets
4-turns >444< >444< 4-turns
summary EEEEE SeEEEEEEetTTTt EEEEEEEEeStTTt BtTTTtSBeEEEEEEe tTTt eEEEEEetTTt eEEEEEEEeTTteEEEEEEEEEeSS t summary
sequence YLYALEAGNRICEYVIDPATHPVYTHHSFPLIPPGIPDRDPETGKGLYRADVCALTFSGKYFASSRANKFELQGYIAGFKLRDCGSIEKQLFLSPTPTSG sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand TT B TT TT EE SSS EEEEEEEETTEEEEEEEEE STTB B Kabs/Sand
chirality -+++-----++-+ ---+--+------+--+-+-+-+----+--+ --+ chirality
bends SS SS S SSS SS SSS bends
turns TTT TTTTTTT TTTT TTTT turns
5-turns 5-turns
3-turns 33< >33X33< >33< >33< 3-turns
bridge-2 F RRRRRRRR bridge-2
bridge-1 F QQ QQ RRRR*RRRR B A bridge-1
sheets GG GGGGGGGG GGGGGGGGG sheets
4-turns 4-turns
summary TTt B tTTtTTt EEeSSSeEEEEEEEETTEEEEEEEEEe tTTB B summary
sequence GHSNAVSPCPWSDEWAITDDQEGWLEIYRWKDEFLHRVARVRIPEPGFGNAIWYD sequence
310 320 330 340 350
Messages
chain break between 5(A 5 ) and 6(A 7 )
chain break between 43(A 44 ) and 44(A 46 )
chain break between 56(A 58 ) and 57(A 60 )
chain break between 146(A 149 ) and 147(A 151 )
chain break between 195(A 199 ) and 196(A 201 )
chain break between 205(A 210 ) and 206(A 212 )
chain break between 221(A 227 ) and 222(A 229 )
chain break between 261(A 268 ) and 262(A 270 )
chain break between 315(A 323 ) and 316(A 325 )
chain break between 349(A 358 ) and 350(A 360 )