SuppmatTAB1.doc 109KB Jun 05 2011 09:30:52 PM

31 5

3 1 35 33

36 6

7

8 37 39

41 67 69 27

26 17

11 9 24 22 20

18

34 70

2 38 68

40 42

43 44 45 49

58 59 65

50 52 54 56 32

4 28 30 29

46 48

47

66 60 62 61 63

64

57

55

53 51 10

12 19 21

23 25

14 13 15 16

ATOM CHARGE (ecu)

BOND LENGTH

(Å) ANGLE (deg) DIHEDRAL (deg)

1-C 2-H 3-C 4-H 5-C 6-N 7-N 8-C 9-C 10-H 11-C 12-S 13-O 14-O 15-O 16-H 17-C 18-C 19-H 20-C 21-H 22-C 23-H 24-C 25-H 26-C 27-C 28-N 29-H 30-H 31-C 32-H 33-C 34-H 35-C

-0.011 0.144 -0.068 0.087 0.057 -0.003 -0.144 0.087 -0.094 0.147 -0.061 0.957 -0.510 -0.531 -0.628 0.513 0.019 -0.151 0.158 -0.104 0.145 -0.151 0.145 -0.173 0.132 0.076 0.145 -0.642 0.378 0.242 -0.214 0.147 -0.076 0.121 -0.011

2 1 3 1 4 3 5 3 6 5 7 6 8 7 9 8 10 9 11 9 12 11 13 12 14 12 15 12 16 15 17 11 18 17 19 18 20 18 21 20 22 20 23 22 24 22 25 24 26 27 27 8 28 27 29 28 30 28 31 5 32 31 33 31 34 33 35 31

1.08 1.39 1.08 1.39 1.36 1.24 1.37 1.39 1.08 1.39 1.74 1.44 1.44 1.58 0.99 1.42 1.41 1.08 1.40 1.08 1.40 1.08 1.40 1.08 1.42 1.41 1.37 1.00 1.00 1.40 1.08 1.31 1.08 1.40

3 1 2 4 3 1 5 3 1 6 5 3 7 6 5 8 7 6 9 8 7 10 9 8 11 9 8 12 11 9 13 12 11 14 12 11 15 12 11 16 15 12 17 11 9 18 17 11 19 18 17 20 18 17 21 20 18 22 20 18 23 22 20 24 22 20 25 24 22 26 17 11 27 8 7 28 27 8 29 28 27 30 28 27 31 5 3 32 31 5 33 31 5 34 33 31 35 1 3

118.22 118.77 120.11 122.41 123.98 128.85 114.51 117.86 122.70 117.65 106.44 105.60 104.65 111.52 118.11 120.72 123.03 120.27 119.74 120.46 119.64 120.37 116.52 119.96 125.64 121.08 122.40 121.46 118.83 120.12 120.24 118.38 120.38

4 3 1 2 5 3 1 2 6 5 3 1 7 6 5 3 8 7 6 5 9 8 7 6 10 9 8 7 11 9 8 7 12 11 9 8 13 12 11 9 14 12 11 9 15 12 11 9 16 15 12 11 17 11 9 8 18 17 11 9 19 18 17 11 20 18 17 11 21 20 18 17 22 20 18 17 23 22 20 18 24 22 20 23 25 24 22 20 26 17 11 9 27 8 9 11 28 27 8 7 29 28 27 8 30 28 27 8 31 5 6 7 32 31 5 3 33 31 5 3 34 33 31 5 35 1 3 5

ATOM CHARGE_(ecu) BOND LENGTH_(Å) ANGLE (deg) DIHEDRAL (deg) 36-C

37-C 38-H 39-C 40-H 41-C 42-N 43-N 44-C 45-C 46-N 47-H 48-H 49-C 50-C 51-H 52-C 53-H 54-C 55-H 56-C 57-H 58-C 59-C 60-S 61-O 62-O 63-O 64-H 65-C 66-H 67-C 68-H 69-C 70-H

-0.004 -0.088 0.125 -0.214 0.150 0.048 0.008 -0.148 0.078 0.171 -0.645 0.376 0.235 0.063 -0.167 0.136 -0.172 0.151 -0.095 0.143 -0.138 0.151 0.006 -0.041 0.934 -0.524 -0.506 -0.619 0.510 -0.105 0.153 -0.070 0.085 -0.125 0.137

36 35 37 36 38 37 39 37 40 39 41 39 42 41 43 42 44 43 45 44 46 45 47 46 48 46 49 45 50 49 51 50 52 50 53 52 54 52 55 54 56 54 57 56 58 49 59 58 60 59 61 60 62 60 63 60 64 63 65 44 66 65 67 41 68 67 69 36 70 69

1.50 1.38 1.08 1.39 1.08 1.39 1.36 1.24 1.37 1.41 1.37 1.00 1.00 1.42 1.41 1.08 1.40 1.08 1.40 1.08 1.40 1.08 1.42 1.42 1.74 1.44 1.44 1.58 1.00 1.40 1.08 1.40 1.08 1.40 1.08

36 35 1 37 36 35 38 37 36 39 37 36 40 39 37 41 39 37 42 41 39 43 42 41 44 43 42 45 44 43 46 45 44 47 46 45 48 46 45 49 45 44 50 49 45 51 50 49 52 50 49 53 52 50 54 52 50 55 54 52 56 54 52 57 56 54 58 49 45 59 58 49 60 59 58 61 60 59 62 60 59 63 60 59 64 63 60 65 44 43 66 65 44 67 41 39 68 67 41 69 36 35 70 69 36

120.89 120.90 120.26 121.26 119.64 120.29 118.80 123.96 128.82 125.70 121.00 123.44 122.03 118.42 120.03 122.83 120.43 120.01 120.31 119.83 120.42 116.57 120.81 120.06 124.15 106.38 105.53 104.66 111.64 114.37 117.92 118.75 121.04 120.82 120.50

36 35 1 3 37 36 35 1 38 37 36 35 39 37 36 35 40 39 37 36 41 39 37 36 42 41 39 37 43 42 41 39 44 43 42 41 45 44 43 42 46 45 44 43 47 46 45 44 48 46 45 44 49 45 44 43 50 49 45 44 51 50 49 45 52 50 49 45 53 52 50 49 54 52 50 49 55 54 52 50 56 54 52 50 57 56 54 52 58 49 45 44 59 58 49 45 60 59 58 49 61 60 59 58 62 60 59 58 63 60 59 58 64 63 60 59 65 44 45 49 66 65 44 43 67 41 42 43 68 67 41 39 69 36 35 1 70 69 36 35

45 47 52

83 85 44 43

41 36 5 3 1

6 7 8

33 32 13 11 9

28 22 20 14 53

54 55 56 59 78

79 81 60 64 70

72

48 46

86 84

2 4

37 42

39 38 40 50

49 51

34 35

10 12

15 16

17 18 19

21

23 29 31

30

24 25 26

27 57 58

61 63

62

82 80 73

75 74

76 77 71

65 67

66 68

69

ATOM CHARGE

(ecu)

BOND LENGTH

(Å) ANGLE (deg) DIHEDRAL(deg) (deg)

1 C 2 H 3 C 4 H 5 C 6 N 7 N 8 C 9 C 10 H 11 C 12 H 13 C 14 C 15 S 16 O 17 O 18 O 19 H 20 C 21 H 22 C 23 S 24 O 25 O 26 O 27 H 28 C 29 N 30 H 31 H 32 C 33 C 34 O 35 H 36 C 37 C 38 H 39 H 40 H 41 C 42 H 43 C

-0.1382 0.1460 -0.1124

0.1099 -0.0093 0.1383 -0.2035 0.8411 -0.1288 0.1563 -0.1891 0.1757 -0.0157 -0.0581 0.9646 -0.5269 -0.5155 -0.6242 0.5126 -0.0567 0.1924 -0.0553 0.9392 -0.5054 -0.5234 -0.6181 0.5137 0.1196 -0.5534 0.3604 0.3000 0.0824 0.1524 -0.3469 0.1897 0.0071 -0.1568 0.0667 0.0667 0.0667 -0.1525 0.1440 0.0492

– – 2 1 3 1 4 3 5 3 6 5 7 6 8 7 9 8 10 9 11 9 12 11 13 11 14 13 15 14 16 15 17 15 18 15 19 18 20 14 21 20 22 20 23 22 24 23 25 23 26 23 27 26 28 22 29 28 30 29 31 29 32 13 33 8 34 33 35 34 36 5 37 36 38 37 39 37 40 37 41 36 42 41 43 41

– 1.07 1.38 1.07 1.39 1.42 1.25 1.40 1.40 1.07 1.35 1.06 1.41 1.43 1.72 1.43 1.43 1.58 0.97 1.36 1.07 1.39 1.71 1.43 1.44 1.58 0.97 1.41 1.32 1.00 1.00 1.42 1.38 1.35 0.99 1.40 1.52 1.08 1.08 1.08 1.38 1.07 1.40

– – – – – – 3 1 2 4 3 1 5 3 1 6 5 3 7 6 5 8 7 6 9 8 7 10 9 8 11 9 8 12 11 9 13 11 9 14 13 11 15 14 13 16 15 14 17 15 14 18 15 14 19 18 15 20 14 13 21 20 14 22 20 14 23 22 20 24 23 22 25 23 22 26 23 22 27 26 23 28 22 20 29 28 22 30 29 28 31 29 28 32 13 11 33 8 7 34 33 8 35 34 33 36 5 3 37 36 5 38 37 36 39 37 36 40 37 36 41 36 5 42 41 36 43 41 36

– – 119.97 120.76 120.48 122.46 117.07 119.00 115.68 117.46 121.58 120.21 120.35 121.53 123.70 112.75 108.60 99.51 115.20 119.95 119.25 122.18 116.04 110.15 110.75 100.46 115.37 121.38 121.70 119.61 118.85 119.42 124.83 119.40 110.18 120.29 121.03 110.42 110.90 110.91 118.55 119.13 121.62

– – – – – – – – – – – – 4 3 1 2 5 3 1 2 6 5 3 1 7 6 5 3 8 7 6 5 9 8 7 6 10 9 8 7 11 9 8 7 12 11 9 8 13 11 9 8 14 13 11 9 15 14 13 11 16 15 14 13 17 15 14 13 18 15 14 13 19 18 15 14 20 14 13 11 21 20 14 13 22 20 14 13 23 22 20 14 24 23 22 20 25 23 22 20 26 23 22 20 27 26 23 22 28 22 20 14 29 28 22 20 30 29 28 22 31 29 28 22 32 13 11 9 33 8 7 6 34 33 8 7 35 34 33 8 36 5 3 1 37 36 5 3 38 37 36 5 39 37 36 5 40 37 36 5 41 36 5 3 42 41 36 5 43 41 36 5

ATOM CHARGE_(ecu) BOND LENGTH_(Å) ANGLE (deg) DIHEDRAL (deg)

44 C 45 C 46 H 47 C 48 C 49 H 50 H 51 H 52 C 53 N 54 N 55 C 56 C 57 O 58 H 59 C 60 C 61 N 62 H 63 H 64 C 65 S 66 O 67 O 68 O 69 H 70 C 71 H 72 C 73 S 74 O 75 O 76 O 77 H 78 C 79 C 80 H 81 C 82 H 83 C 84 H 85 C 86 H

0.0054 0.1527 0.1445 0.0068 -0.1635 0.0679 0.0679 0.0679 -0.0060 0.1370 -0.2081 0.0921 0.1391 -0.3524 0.1992 0.0799 0.1354 -0.5648 0.3035 0.3617 -0.4729 0.9306 -0.5214 0.5039 -0.6166 -0.5136 -0.0854 0.1998 -0.0368 0.9531 -0.5118 -0.5255 -0.6259 0.5148 -0.0129 -0.2152 0.1853 -0.1128 -0.1528 -0.1073 0.1080 -0.1451 0.1482

44 43 45 44 46 45 47 45 48 47 49 48 50 48 51 48 52 47 53 52 54 53 55 54 56 55 57 56 58 57 59 56 60 59 61 60 62 61 63 61 64 60 65 64 66 65 67 65 68 65 69 68 70 64 71 70 72 70 73 72 74 73 75 73 76 73 77 76 78 59 79 78 80 79 81 79 82 81 83 52 84 83 85 83 86 85

1.49 1.39 1.07 1.38 1.51 1.08 1.08 1.08 1.39 1.42 1.25 1.40 1.38 1.35 0.99 1.42 1.46 1.32 1.00 1.00 1.41 1.71 1.44 1.43 1.58 0.97 1.39 1.07 1.36 1.72 1.43 1.43 1.58 0.97 1.42 1.41 1.06 1.35 1.07 1.39 1.08 1.37 1.07

44 43 41 45 44 43 46 45 44 47 45 44 48 47 45 49 48 47 50 48 47 51 48 47 52 47 45 53 52 47 54 53 52 55 54 53 56 55 54 57 56 55 58 57 56 59 56 55 60 59 56 61 60 59 62 61 60 63 61 60 64 60 59 65 64 60 66 65 64 67 65 64 68 65 64 69 68 65 70 64 60 71 70 64 72 70 64 73 72 70 74 73 72 75 73 72 76 73 72 77 76 73 78 59 56 79 78 59 80 79 78 81 79 78 82 81 79 83 52 47 84 83 52 85 83 52 86 85 83

120.43 120.43 119.24 121.62 120.41 110.42 110.88 110.94 118.55 117.25 117.08 110.00 124.82 119.40 110.19 120.65 121.16 121.25 118.85 119.62 117.05 122.54 110.76 110.14 100.45 115.36 121.37 118.56 122.18 116.35 108.60 112.75 99.51 115.18 118.50 119.42 119.41 120.42 120.95 120.28 118.76 120.48 119.98

44 43 41 36 45 44 43 41 46 45 44 43 47 45 44 43 48 47 45 44 49 48 45 45 50 48 47 45 51 48 47 45 52 47 45 44 53 52 47 45 54 53 52 47 55 54 53 52 56 55 54 53 57 56 55 54 58 57 56 55 59 56 55 54 60 59 56 55 61 60 59 56 62 61 60 59 63 61 60 59 64 60 59 56 65 64 60 59 66 65 64 60 67 65 64 60 68 65 64 60 69 68 65 64 70 64 60 59 71 70 64 60 72 70 64 60 73 72 70 64 74 73 72 70 75 73 72 70 76 73 72 70 77 76 73 72 78 59 56 55 79 78 59 56 80 79 78 59 81 79 78 59 82 81 79 78 83 52 47 45 84 83 52 47 85 83 52 47 86 85 83 52

43 41 36 5

3 1

44 45 47

52 83 85 42

2

37 38 39

40

48 50 49 51

84 86

46 4

53 54 55 6

7 8

56 59 74 75 77

60 64 66 72 33

32 17

15 9 28 26 20

18 58 57

61 62

63 65 76

67 34 35

29 31 30 27

21

78 79 80

81 82

16 10

12 11

13 ₁₄ 19

22

23 24 25

73 69

6870 71

ATOM CHARGE_(ecu) BOND LENGTH_(Å) ANGLE (deg) DIHEDRAL

(deg) (deg)

1 C 2 H 3 C 4 H 5 C 6 N 7 N 8 C 9 C 10 S 11 O 12 O 13 O 14 H 15 C 16 H 17 C 18 C 19 H 20 C 21 S 22 O 23 O 24 O 25 H 26 C 27 H 28 C 29 N 30 H 31 H 32 C 33 C 34 O 35 H 36 C 37 C 38 H 39 H 40 H 41 C 42 H 43 C

-0.1193 0.1388 -0.1552 0.1495 -0.0020 0.0138 -0.0300 -0.0466 -0.1610 1.0540 -0.5304 -0.5013 -0.5325 0.4070 -0.0624 0.1704 -0.0543 -0.1639 0.1723 -0.0138 1.0514 -0.5400 -0.5260 -0.6430 0.5200 -0.1905 0.1740 0.2062 -0.8238 0.4043 0.3617 0.1113 0.2240 -0.3927 0.2504 0.0540 -0.1865 0.0717 0.0717 0.0717 -0.1621 0.1422 0.0018

– – 2 1 3 1 4 3 5 3 6 5 7 6 8 7 9 8 10 9 11 10 12 11 13 12 14 13 15 14 16 15 17 16 18 17 19 18 20 19 21 20 22 21 23 22 24 23 25 24 26 25 27 26 28 27 29 28 30 29 31 30 32 31 33 32 34 33 35 34 36 35 37 36 38 37 39 38 40 39 41 40 42 41 43 42

– 1.08 1.38 1.08 1.39 1.42 1.25 1.40 1.41 1.74 1.43 1.43 1.43 1.00 1.40 1.08 1.40 1.40 1.08 1.40 1.73 1.43 1.43 1.43 1.00 1.40 1.08 1.40 1.35 1.00 1.00 1.41 1.42 1.37 0.96 1.40 1.52 1.09 1.09 1.09 1.40 1.08 1.40

– – – – – – 3 1 2 4 3 1 5 3 1 6 5 3 7 6 5 8 7 6 9 8 7 10 9 8 11 10 9 12 10 9 13 10 9 14 13 10 15 9 8 16 15 9 17 15 9 18 17 15 19 18 17 20 18 17 21 20 18 22 21 20 23 21 20 24 21 20 25 24 21 26 20 18 27 26 20 28 26 20 29 28 26 30 29 28 31 29 28 32 17 15 33 8 7 34 33 8 35 34 33 36 5 3 37 36 5 38 37 36 39 37 36 40 37 36 41 36 5 42 41 36 43 41 36

– – 118.16 118.40 120.16 121.76 123.20 129.10 116.72 120.79 104.51 105.44 103.62 116.02 120.16 119.64 120.00 117.77 121.82 119.41 120.80 104.03 105.66 104.33 109.90 120.12 117.07 121.31 117.25 123.11 118.22 121.11 123.13 119.84 113.34 119.00 120.30 111.01 109.67 109.51 119.79 118.90 121.53

– – – – – – – – – – – – 4 3 1 2 5 3 1 2 6 5 3 1 7 6 5 3 8 7 6 5 9 8 7 6 10 9 8 7 11 10 9 8 12 10 9 8 13 10 9 8 14 13 10 9 15 9 8 7 16 15 9 8 17 15 9 8 18 17 15 9 19 18 17 15 20 18 17 15 21 20 18 17 22 21 20 18 23 21 20 18 24 21 20 18 25 24 21 20 26 20 18 17 27 26 20 18 28 26 20 18 29 28 26 20 30 29 28 26 31 29 28 26 32 17 15 9 33 8 7 6 34 33 8 7 35 34 33 8 36 5 3 1 37 36 5 3 38 37 36 5 39 37 36 5 40 37 36 5 41 36 5 3 42 41 36 5 43 41 36 5

ATOM CHARGE_(ecu) BOND LENGTH_(Å) ANGLE (deg) DIHEDRAL (deg)

44-C 45-C 46-H 47-C 48-C 49-H 50-H 51-H 52-C 53-N 54-N 55-C 56-C 57-O 58-H 59-C 60-C 61-N 62-H 63-H 64-C 65-H 66-C 67-S 68-O 69-O 70-O 71-H 72-C 73-H 74-C 75-C 76-H 77-C 78-S 79-O 80-O 81-O 82-H 83-C 84-H 85-C 86-H

0.0008 -0.1646 0.1402 0.0454 -0.1850 0.0720 0.0720 0.0720 0.0161 0.0850 -0.0943 0.0229 0.2225 -0.3446 0.1850 0.0753 0.2033 -0.8016 0.3472 0.4010 -0.1930 0.1693 -0.0157 1.0348 -0.5331 -0.5258 -0.6520 0.5270 -0.1076 0.1584 -0.0905 -0.0645 0.1550 -0.1165

1.0001 -0.4864 -0.5494 -0.5657 0.4809 -0.2261 0.1882 -0.0732 0.1301

44 43 45 44 46 45 47 45 48 47 49 48 50 48 51 48 52 47 53 52 54 53 55 54 56 55 57 56 58 57 59 56 60 59 61 60 62 61 63 61 64 60 65 64 66 64 67 66 68 67 69 67 70 67 71 70 72 66 73 72 74 72 75 74 76 75 77 75 78 77 79 78 80 78 81 78 82 81 83 52 84 83 85 83 86 85

1.50 1.38 1.08 1.40 1.52 1.09 1.09 1.09 1.39 1.36 1.24 1.37 1.42 1.37 0.96 1.42 1.42 1.35 1.00 1.00 1.40 1.08 1.40 1.73 1.44 1.44 1.44 1.00 1.40 1.08 1.41 1.40 1.08 1.40 1.74 1.44 1.44 1.43 1.00 1.40 1.08 1.40 1.08

44 43 41 45 44 43 46 45 44 47 45 44 48 47 45 49 48 47 50 48 47 51 48 47 52 47 45 53 52 47 54 53 52 55 54 53 56 55 54 57 56 55 58 57 56 59 56 55 60 59 56 61 60 59 62 61 60 63 61 60 64 60 59 65 64 60 66 64 60 67 66 64 68 67 66 69 67 66 70 67 66 71 70 67 72 66 64 73 72 66 74 72 66 75 74 72 76 75 74 77 75 74 78 77 75 79 78 77 80 78 77 81 78 77 82 81 78 83 52 47 84 83 52 85 83 52 86 85 83

120.89 120.85 119.57 121.51 119.91 110.98 109.67 109.70 119.75 119.30 122.99 129.15 122.94 119.88 113.78 119.30 122.38 123.37 118.80 122.58 119.41 121.73 121.33 118.85 104.41 105.77 104.02 110.55 120.10 119.05 119.40 117.82 120.30 120.09 119.00 104.75 105.32 103.92 115.78 118.98 121.42 120.17 118.40

44 43 41 36 45 44 43 1 46 45 44 43 47 45 44 43 48 47 45 44 49 48 47 45 50 48 47 45 51 48 47 45 52 47 45 44 53 52 47 45 54 53 52 47 55 54 53 52 56 55 54 53 57 56 55 54 58 57 56 55 59 56 55 54 60 59 56 55 61 60 59 56 62 61 60 59 63 61 60 59 64 60 59 56 65 64 60 59 66 64 60 59 67 66 64 60 68 67 66 64 69 67 66 64 70 6766 64 71 70 67 66 72 66 64 60 73 72 66 64 74 72 66 64 75 74 72 66 76 75 74 72 77 75 74 72 78 77 75 74 79 78 77 75 80 78 77 75 81 78 77 75 82 81 78 77 83 52 47 45 84 83 52 47 85 83 52 47 86 85 83 52

179.70 48.89 2.25 179.85 179.83 -0.86 -120.83 119.02 -1.04 -178.80 176.38 175.26 -6.03 -11.30 -24.37 170.82 -177.04 0.67 -1.04 179.18 -179.84 179.80 -0.79 177.76 44.23 165.54 -75.46 -123.73 1.68 178.92 -1.61 179.87 -0.71 179.59 -178.97 -130.84 -10.15 109.41 -0.91 1.53 176.93 -0.89 177.00

Tab. I. Partial charge distribution and geometry (as found using Resp procedure in Amber 4.1

program) for: