Membrane perturbing properties of toxin mycolactone from ... - PLOS

Membrane perturbing properties of toxin mycolactone from Mycobacterium ulcerans Cesar A. López, Cliff Unkefer, Basil Swanson, Jessica M. J. Swanson, S. Gnanakaran

“Supporting material ”

1

Table S1. Parameters for the simulation of Mycolactone Atomistic [ moleculetype ] ;name nrexcl MYCO 3 [ atoms ] ; nr type 1 os 2 os 3 oh 4 o 5 oh 6 o 7 oh 8 oh 9 oh 10 c3 11 c3 12 c3 13 c3 14 c3 15 c3 16 c3 17 c3 18 c2 19 c3 20 c2 21 c3 22 c3 23 c2 24 c3 25 c3 26 c2 27 c3 28 c 29 c3 30 c3 31 c3 32 c3 33 c3 34 c 35 c3 36 ce 37 cf 38 cf 39 c3 40 c3 41 c3 42 c3 43 c3 44 ce 45 c2 46 c3 47 ce 48 ce 49 cf 50 ce 51 c3 52 c3 53 cf 54 hc 55 hc 56 h1 57 h1 58 hc 59 hc 60 hc 61 hc 62 hc 63 hc

resi 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

res atom cgnr MYCO O 1 MYCO O1 2 MYCO O2 3 MYCO O3 4 MYCO O4 5 MYCO O5 6 MYCO O6 7 MYCO O7 8 MYCO O8 9 MYCO C 10 MYCO C1 11 MYCO C2 12 MYCO C3 13 MYCO C4 14 MYCO C5 15 MYCO C6 16 MYCO C7 17 MYCO C8 18 MYCO C9 19 MYCO C10 20 MYCO C11 21 MYCO C12 22 MYCO C13 23 MYCO C14 24 MYCO C15 25 MYCO C16 26 MYCO C17 27 MYCO C18 28 MYCO C19 29 MYCO C20 30 MYCO C21 31 MYCO C22 32 MYCO C23 33 MYCO C24 34 MYCO C25 35 MYCO C26 36 MYCO C27 37 MYCO C28 38 MYCO C29 39 MYCO C30 40 MYCO C31 41 MYCO C32 42 MYCO C33 43 MYCO C34 44 MYCO C35 45 MYCO C36 46 MYCO C37 47 MYCO C38 48 MYCO C39 49 MYCO C40 50 MYCO C41 51 MYCO C42 52 MYCO C43 53 MYCO H 54 MYCO H1 55 MYCO H2 56 MYCO H3 57 MYCO H4 58 MYCO H5 59 MYCO H6 60 MYCO H7 61 MYCO H8 62 MYCO H9 63

charge -0.445900 -0.448900 -0.596801 -0.538001 -0.598801 -0.541001 -0.609801 -0.593801 -0.605801 -0.071700 -0.072700 0.159100 0.151100 -0.039200 -0.090400 -0.045200 -0.048200 -0.113400 -0.072400 -0.173200 -0.090100 -0.099100 -0.101400 -0.129400 -0.021500 -0.186200 0.147100 0.632101 -0.071900 -0.151400 -0.063900 -0.075100 0.138100 0.634299 -0.095100 -0.216200 -0.043000 -0.095200 0.113100 -0.107400 0.141300 0.150100 -0.062900 -0.102000 -0.196200 -0.131100 -0.073200 -0.060200 -0.131000 -0.124000 -0.061900 -0.075900 -0.123000 0.063700 0.051700 0.075700 0.088700 0.046700 0.046700 0.059200 0.059200 0.053200 0.053200

mass 16.00000 16.00000 16.00000 16.00000 16.00000 16.00000 16.00000 16.00000 16.00000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 12.01000 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800

64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 [ bonds ] ; ai 1 1 2 2 3 3 4 5 5 6

hc hc hc hc ha hc hc hc hc hc hc hc hc hc ha h1 hc hc hc hc hc hc hc hc hc hc hc h1 ho hc hc hc ha ho ha h1 hc hc h1 h1 hc hc hc ha ha hc hc hc ho ho ho ha ha hc hc hc hc hc hc ha

1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 aj funct 12 1 28 1 13 1 34 1 27 1 92 1 28 1 33 1 97 1 34 1

MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO MYCO

H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28 H29 H30 H31 H32 H33 H34 H35 H36 H37 H38 H39 H40 H41 H42 H43 H44 H45 H46 H47 H48 H49 H50 H51 H52 H53 H54 H55 H56 H57 H58 H59 H60 H61 H62 H63 H64 H65 H66 H67 H68 H69

r 1.4390e-01 1.3430e-01 1.4390e-01 1.3430e-01 1.4260e-01 9.7400e-02 1.2140e-01 1.4260e-01 9.7400e-02 1.2140e-01

64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123

0.060200 0.060200 0.058700 0.058700 0.120000 0.037700 0.037700 0.037700 0.042367 0.042367 0.042367 0.075200 0.075200 0.050700 0.123000 0.038700 0.049033 0.049033 0.049033 0.058700 0.058700 0.045700 0.045700 0.045700 0.040700 0.040700 0.040700 0.030700 0.397000 0.046367 0.046367 0.046367 0.156000 0.400000 0.148000 0.059700 0.059200 0.059200 0.086700 0.067700 0.048700 0.048700 0.048700 0.133000 0.127000 0.046700 0.046700 0.046700 0.407000 0.401000 0.408000 0.127000 0.124000 0.052367 0.052367 0.052367 0.047700 0.047700 0.047700 0.128000 k 2.5230e+05 3.4418e+05 2.5230e+05 3.4418e+05 2.6284e+05 3.0928e+05 5.4225e+05 2.6284e+05 3.0928e+05 5.4225e+05

; ; ; ; ; ; ; ; ; ;

1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800 1.00800

O O O1 O1 O2 O2 O3 O4 O4 O5

-

C2 C18 C3 C24 C17 H38 C18 C23 H43 C24

7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 25 26 27 27 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 35 35 35 36

39 112 41 113 42 114 13 14 22 55 12 16 21 54 17 56 15 57 18 58 59 19 60 61 23 62 63 20 64 65 20 29 24 66 67 68 69 70 71 72 73 74 26 31 28 75 76 26 27 32 77 78 30 79 80 81 82 33 83 84 85 86 87 88 89 90 35 91 36 93 94 95 37

1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

1.4260e-01 9.7400e-02 1.4260e-01 9.7400e-02 1.4260e-01 9.7400e-02 1.5350e-01 1.5350e-01 1.5350e-01 1.0920e-01 1.5350e-01 1.5350e-01 1.5350e-01 1.0920e-01 1.5350e-01 1.0930e-01 1.5350e-01 1.0930e-01 1.5080e-01 1.0920e-01 1.0920e-01 1.5350e-01 1.0920e-01 1.0920e-01 1.5080e-01 1.0920e-01 1.0920e-01 1.5080e-01 1.0920e-01 1.0920e-01 1.3240e-01 1.5080e-01 1.5350e-01 1.0920e-01 1.0920e-01 1.0870e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.3240e-01 1.5080e-01 1.5080e-01 1.0920e-01 1.0920e-01 1.5080e-01 1.5350e-01 1.5350e-01 1.0920e-01 1.0870e-01 1.5350e-01 1.0930e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.5350e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.5350e-01 1.0930e-01 1.4740e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.3380e-01

2.6284e+05 3.0928e+05 2.6284e+05 3.0928e+05 2.6284e+05 3.0928e+05 2.5363e+05 2.5363e+05 2.5363e+05 2.8225e+05 2.5363e+05 2.5363e+05 2.5363e+05 2.8225e+05 2.5363e+05 2.8108e+05 2.5363e+05 2.8108e+05 2.7472e+05 2.8225e+05 2.8225e+05 2.5363e+05 2.8225e+05 2.8225e+05 2.7472e+05 2.8225e+05 2.8225e+05 2.7472e+05 2.8225e+05 2.8225e+05 4.9346e+05 2.7472e+05 2.5363e+05 2.8225e+05 2.8225e+05 2.8811e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.8225e+05 4.9346e+05 2.7472e+05 2.7472e+05 2.8225e+05 2.8225e+05 2.7472e+05 2.5363e+05 2.5363e+05 2.8225e+05 2.8811e+05 2.5363e+05 2.8108e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.5363e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.5363e+05 2.8108e+05 3.0443e+05 2.8225e+05 2.8225e+05 2.8225e+05 4.7062e+05

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

O6 O6 O7 O7 O8 O8 C C C C C1 C1 C1 C1 C2 C2 C3 C3 C4 C4 C4 C5 C5 C5 C6 C6 C6 C7 C7 C7 C8 C8 C9 C9 C9 C10 C11 C11 C11 C12 C12 C12 C13 C13 C14 C14 C14 C15 C15 C15 C15 C16 C17 C17 C19 C19 C19 C20 C20 C20 C21 C21 C21 C22 C22 C22 C23 C23 C24 C25 C25 C25 C26

-

C29 H58 C31 H59 C32 H60 C3 C4 C12 H1 C2 C6 C11 H C7 H2 C5 H3 C8 H4 H5 C9 H6 H7 C13 H8 H9 C10 H10 H11 C10 C19 C14 H12 H13 H14 H15 H16 H17 H18 H19 H20 C16 C21 C18 H21 H22 C16 C17 C22 H23 H24 C20 H25 H26 H27 H28 C23 H29 H30 H31 H32 H33 H34 H35 H36 C25 H37 C26 H39 H40 H41 C27

36 37 37 38 38 39 39 39 40 40 40 41 41 42 42 43 43 43 44 44 45 45 46 46 46 47 47 48 48 49 49 50 50 51 51 51 52 52 52 53 [ pairs ] ; ai 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5

96 38 98 43 44 40 41 99 42 100 101 45 102 46 103 104 105 106 47 107 48 108 109 110 111 49 51 50 52 53 115 53 116 120 121 122 117 118 119 123 aj 16 19 20 21 54 64 65 75 76 14 19 22 37 55 60 61 96 26 32 33 77 83 84 19 75 76 27 83 84 93

1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

1.0890e-01 1.4510e-01 1.0890e-01 1.5050e-01 1.3380e-01 1.5350e-01 1.5350e-01 1.0930e-01 1.5350e-01 1.0920e-01 1.0920e-01 1.5080e-01 1.0930e-01 1.5350e-01 1.0930e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.4510e-01 1.0890e-01 1.3390e-01 1.0870e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.3380e-01 1.5050e-01 1.4510e-01 1.5050e-01 1.4510e-01 1.0890e-01 1.3380e-01 1.0890e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.0920e-01 1.0890e-01 funct 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ; 1 ;

O O O O O O O O O O1 O1 O1 O1 O1 O1 O1 O1 O2 O2 O2 O2 O2 O2 O3 O3 O3 O4 O4 O4 O4

-

2.8577e+05 3.2677e+05 2.8577e+05 2.7723e+05 4.7062e+05 2.5363e+05 2.5363e+05 2.8108e+05 2.5363e+05 2.8225e+05 2.8225e+05 2.7472e+05 2.8108e+05 2.5363e+05 2.8108e+05 2.8225e+05 2.8225e+05 2.8225e+05 3.2677e+05 2.8577e+05 4.6903e+05 2.8811e+05 2.8225e+05 2.8225e+05 2.8225e+05 4.7062e+05 2.7723e+05 3.2677e+05 2.7723e+05 3.2677e+05 2.8577e+05 4.7062e+05 2.8577e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.8225e+05 2.8577e+05

C6 C9 C10 C11 H H10 H11 H21 H22 C4 C9 C12 C27 H1 H6 H7 H42 C16 C22 C23 H23 H29 H30 C9 H21 H22 C17 H29 H30 H39

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

C26 C27 C27 C28 C28 C29 C29 C29 C30 C30 C30 C31 C31 C32 C32 C33 C33 C33 C34 C34 C35 C35 C36 C36 C36 C37 C37 C38 C38 C39 C39 C40 C40 C41 C41 C41 C42 C42 C42 C43

-

H42 C28 H44 C33 C34 C30 C31 H45 C32 H46 H47 C35 H48 C36 H49 H50 H51 H52 C37 H53 C38 H54 H55 H56 H57 C39 C41 C40 C42 C43 H61 C43 H62 H66 H67 H68 H63 H64 H65 H69

5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16

94 95 13 37 96 8 42 45 100 101 102 40 48 99 108 39 100 101 109 110 111 19 20 29 34 60 61 20 26 31 64 65 4 18 23 24 62 63 68 69 70 71 18 24 36 58 59 66 67 72 73 74 15 17 57 68 72 73 74 80 81 82 22 28 34 55 75 76 17 25 56 69 70

1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

O4 O4 O5 O5 O5 O6 O6 O6 O6 O6 O6 O7 O7 O7 O7 O8 O8 O8 O8 O8 O8 C C C C C C C1 C1 C1 C1 C1 C2 C2 C2 C2 C2 C2 C2 C2 C2 C2 C3 C3 C3 C3 C3 C3 C3 C3 C3 C3 C4 C4 C4 C4 C4 C4 C4 C4 C4 C4 C5 C5 C5 C5 C5 C5 C6 C6 C6 C6 C6

-

H40 H41 C3 C27 H42 O7 C32 C35 H46 H47 H48 C30 C38 H45 H54 C29 H46 H47 H55 H56 H57 C9 C10 C19 C24 H6 H7 C10 C16 C21 H10 H11 O3 C8 C13 C14 H8 H9 H14 H15 H16 H17 C8 C14 C26 H4 H5 H12 H13 H18 H19 H20 C5 C7 H3 H14 H18 H19 H20 H26 H27 H28 C12 C18 C24 H1 H21 H22 C7 C15 H2 H15 H16

16 16 16 16 16 17 17 17 18 18 18 18 19 20 20 20 20 20 20 21 21 21 21 22 22 22 23 23 23 23 24 24 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 29 29 29 30 30 30 30 30 30 30 31 31 31 32 32

71 78 85 86 87 21 29 54 22 55 64 65 57 56 58 59 80 81 82 23 56 62 63 57 58 59 27 32 54 77 60 61 31 33 83 84 92 30 62 63 79 85 86 87 88 89 90 35 78 88 89 90 91 11 17 56 66 67 58 59 68 32 77 92 93 94 95 97 62 63 78 78 79

1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

C6 C6 C6 C6 C6 C7 C7 C7 C8 C8 C8 C8 C9 C10 C10 C10 C10 C10 C10 C11 C11 C11 C11 C12 C12 C12 C13 C13 C13 C13 C14 C14 C15 C15 C15 C15 C15 C16 C16 C16 C16 C16 C16 C16 C16 C16 C16 C17 C17 C17 C17 C17 C17 C18 C18 C18 C18 C18 C19 C19 C19 C20 C20 C20 C20 C20 C20 C20 C21 C21 C21 C22 C22

-

H17 H24 H31 H32 H33 C11 C19 H C12 H1 H10 H11 H3 H2 H4 H5 H26 H27 H28 C13 H2 H8 H9 H3 H4 H5 C17 C22 H H23 H6 H7 C21 C23 H29 H30 H38 C20 H8 H9 H25 H31 H32 H33 H34 H35 H36 C25 H24 H34 H35 H36 H37 C1 C7 H2 H12 H13 H4 H5 H14 C22 H23 H38 H39 H40 H41 H43 H8 H9 H24 H24 H25

33 34 34 34 35 35 35 36 36 37 37 37 37 37 38 38 38 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 42 43 43 43 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 46 46 46 47 47 48 48 48 49 49 49 49 49 50 50 50 50 50

79 38 57 98 83 84 97 43 44 47 104 105 106 107 49 51 96 46 48 103 108 113 45 102 109 110 111 112 114 42 50 52 100 101 112 99 47 98 107 53 98 104 105 106 115 120 121 122 53 99 113 116 117 118 119 100 101 114 50 123 49 102 123 107 116 120 121 122 108 115 117 118 119

1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

C23 C24 C24 C24 C25 C25 C25 C26 C26 C27 C27 C27 C27 C27 C28 C28 C28 C29 C29 C29 C29 C29 C30 C30 C30 C30 C30 C30 C30 C31 C31 C31 C31 C31 C31 C32 C33 C33 C33 C34 C34 C34 C34 C34 C34 C34 C34 C34 C35 C35 C35 C35 C35 C35 C35 C36 C36 C36 C37 C37 C38 C38 C38 C39 C39 C39 C39 C39 C40 C40 C40 C40 C40

-

H25 C28 H3 H44 H29 H30 H43 C33 C34 C37 H50 H51 H52 H53 C39 C41 H42 C36 C38 H49 H54 H59 C35 H48 H55 H56 H57 H58 H60 C32 C40 C42 H46 H47 H58 H45 C37 H44 H53 C43 H44 H50 H51 H52 H61 H66 H67 H68 C43 H45 H59 H62 H63 H64 H65 H46 H47 H60 C40 H69 C39 H48 H69 H53 H62 H66 H67 H68 H54 H61 H63 H64 H65

51 51 51 52 52 52 54 54 54 54 54 54 55 55 55 55 55 55 56 56 57 57 60 60 61 61 64 65 66 66 67 67 77 77 77 77 77 79 79 79 83 84 91 91 91 91 96 99 99 99 99 100 101 102 102 103 103 103 103 115 116

53 107 115 53 108 116 56 62 63 69 70 71 57 58 59 72 73 74 64 65 60 61 66 67 66 67 68 68 75 76 75 76 78 79 88 89 90 83 84 92 91 91 93 94 95 97 98 100 101 102 112 103 103 108 113 109 110 111 114 123 123

1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

[ angles ] ; ai aj 1 12 1 12 1 12 1 28 1 28 2 13 2 13 2 13 2 34

ak 11 17 56 4 24 10 15 57 6

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

C41 C41 C41 C42 C42 C42 H H H H H H H1 H1 H1 H1 H1 H1 H2 H2 H3 H3 H6 H6 H7 H7 H10 H11 H12 H12 H13 H13 H23 H23 H23 H23 H23 H25 H25 H25 H29 H30 H37 H37 H37 H37 H42 H45 H45 H45 H45 H46 H47 H48 H48 H49 H49 H49 H49 H61 H62 funct 1 1 1 1 1 1 1 1 1

-

C43 H53 H61 C43 H54 H62 H2 H8 H9 H15 H16 H17 H3 H4 H5 H18 H19 H20 H10 H11 H6 H7 H12 H13 H12 H13 H14 H14 H21 H22 H21 H22 H24 H25 H34 H35 H36 H29 H30 H38 H37 H37 H39 H40 H41 H43 H44 H46 H47 H48 H58 H49 H49 H54 H59 H55 H56 H57 H60 H69 H69 theta 1.0842e+02 1.0842e+02 1.0882e+02 1.2333e+02 1.1196e+02 1.0842e+02 1.0842e+02 1.0882e+02 1.2333e+02

cth 5.6718e+02 5.6718e+02 4.2543e+02 6.3538e+02 5.7957e+02 5.6718e+02 5.6718e+02 4.2543e+02 6.3538e+02

; ; ; ; ; ; ; ; ;

O O O O O O1 O1 O1 O1

-

C2 C2 C2 C18 C18 C3 C3 C3 C24

-

C1 C7 H2 O3 C14 C C5 H3 O5

2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19

34 27 27 27 28 33 33 33 34 39 39 39 41 41 41 42 42 42 13 13 14 14 14 22 22 22 12 12 16 16 16 21 21 21 1 11 11 11 17 17 17 2 10 10 10 15 15 15 10 10 18 18 13 19 19 19 11 11 23 23 12 20 20 14 14 20 29 29 29 15 15 24 24

36 25 30 79 24 30 35 91 36 40 41 99 39 45 102 40 46 103 15 57 18 58 59 72 73 74 17 56 23 62 63 69 70 71 28 16 21 54 20 64 65 34 14 22 55 19 60 61 22 55 20 29 57 24 66 67 21 54 26 31 56 18 68 58 59 68 80 81 82 60 61 28 75

1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

1.1262e+02 1.0943e+02 1.0943e+02 1.0988e+02 1.2311e+02 1.0943e+02 1.0943e+02 1.0988e+02 1.2292e+02 1.0943e+02 1.0943e+02 1.0988e+02 1.0943e+02 1.1021e+02 1.0988e+02 1.0943e+02 1.0943e+02 1.0988e+02 1.1063e+02 1.1007e+02 1.1144e+02 1.1005e+02 1.1005e+02 1.1005e+02 1.1005e+02 1.1005e+02 1.1063e+02 1.1007e+02 1.1144e+02 1.1005e+02 1.1005e+02 1.1005e+02 1.1005e+02 1.1005e+02 1.1514e+02 1.1063e+02 1.1063e+02 1.1005e+02 1.1144e+02 1.1005e+02 1.1005e+02 1.1514e+02 1.1063e+02 1.1063e+02 1.1005e+02 1.1063e+02 1.1005e+02 1.1005e+02 1.1063e+02 1.1005e+02 1.2342e+02 1.1652e+02 1.1007e+02 1.1063e+02 1.1005e+02 1.1005e+02 1.1063e+02 1.1005e+02 1.2342e+02 1.1652e+02 1.1007e+02 1.2342e+02 1.1730e+02 1.1049e+02 1.1049e+02 1.2094e+02 1.1049e+02 1.1049e+02 1.1049e+02 1.1005e+02 1.1005e+02 1.1053e+02 1.1005e+02

5.8618e+02 5.6668e+02 5.6668e+02 4.2652e+02 5.6928e+02 5.6668e+02 5.6668e+02 4.2652e+02 5.7965e+02 5.6668e+02 5.6668e+02 4.2652e+02 5.6668e+02 5.7053e+02 4.2652e+02 5.6668e+02 5.6668e+02 4.2652e+02 5.2894e+02 3.8794e+02 5.3162e+02 3.8802e+02 3.8802e+02 3.8802e+02 3.8802e+02 3.8802e+02 5.2894e+02 3.8794e+02 5.3162e+02 3.8802e+02 3.8802e+02 3.8802e+02 3.8802e+02 3.8802e+02 5.3246e+02 5.2894e+02 5.2894e+02 3.8802e+02 5.3162e+02 3.8802e+02 3.8802e+02 5.3246e+02 5.2894e+02 5.2894e+02 3.8802e+02 5.2894e+02 3.8802e+02 3.8802e+02 5.2894e+02 3.8802e+02 5.3831e+02 5.2467e+02 3.8794e+02 5.2894e+02 3.8802e+02 3.8802e+02 5.2894e+02 3.8802e+02 5.3831e+02 5.2467e+02 3.8794e+02 5.3831e+02 3.8208e+02 3.9355e+02 3.9355e+02 4.1873e+02 3.9355e+02 3.9355e+02 3.9355e+02 3.8802e+02 3.8802e+02 5.3379e+02 3.8802e+02

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

O1 O2 O2 O2 O3 O4 O4 O4 O5 O6 O6 O6 O7 O7 O7 O8 O8 O8 C C C C C C C C C1 C1 C1 C1 C1 C1 C1 C1 C2 C2 C2 C2 C2 C2 C2 C3 C3 C3 C3 C3 C3 C3 C4 C4 C4 C4 C5 C5 C5 C5 C6 C6 C6 C6 C7 C7 C7 C8 C8 C8 C8 C8 C8 C9 C9 C9 C9

-

C24 C17 C17 C17 C18 C23 C23 C23 C24 C29 C29 C29 C31 C31 C31 C32 C32 C32 C3 C3 C4 C4 C4 C12 C12 C12 C2 C2 C6 C6 C6 C11 C11 C11 O C1 C1 C1 C7 C7 C7 O1 C C C C5 C5 C5 C C C8 C8 C3 C9 C9 C9 C1 C1 C13 C13 C2 C10 C10 C4 C4 C10 C19 C19 C19 C5 C5 C14 C14

-

C26 C15 C20 H25 C14 C20 C25 H37 C26 C30 C31 H45 C29 C35 H48 C30 C36 H49 C5 H3 C8 H4 H5 H18 H19 H20 C7 H2 C13 H8 H9 H15 H16 H17 C18 C6 C11 H C10 H10 H11 C24 C4 C12 H1 C9 H6 H7 C12 H1 C10 C19 H3 C14 H12 H13 C11 H C16 C21 H2 C8 H14 H4 H5 H14 H26 H27 H28 H6 H7 C18 H21

19 20 20 20 21 22 23 23 23 23 23 23 23 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 30 30 30 32 33 33 33 33 33 33 34 34 35 36 36 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 41 41 41 41 42 42

24 17 17 18 11 10 16 16 26 26 31 31 31 19 19 26 27 27 32 32 32 23 25 25 25 3 25 25 30 30 30 24 24 27 33 33 25 5 30 30 35 35 35 36 36 33 37 37 36 38 38 37 43 43 43 44 44 7 40 40 40 41 41 39 39 42 42 8 39 45 45 9 40

76 64 65 29 54 55 62 63 25 78 85 86 87 66 67 78 30 79 88 89 90 31 27 32 77 92 32 77 33 83 84 75 76 79 35 91 77 97 83 84 93 94 95 37 96 91 38 98 96 43 44 98 104 105 106 47 107 112 42 100 101 45 102 41 99 46 103 113 99 48 108 114 100

1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

1.1005e+02 1.1049e+02 1.1049e+02 1.2342e+02 1.1005e+02 1.1005e+02 1.1049e+02 1.1049e+02 1.2342e+02 1.2094e+02 1.1049e+02 1.1049e+02 1.1049e+02 1.1005e+02 1.1005e+02 1.1730e+02 1.1063e+02 1.1007e+02 1.1005e+02 1.1005e+02 1.1005e+02 1.2342e+02 1.1144e+02 1.1144e+02 1.1049e+02 1.0816e+02 1.1063e+02 1.1005e+02 1.1063e+02 1.1005e+02 1.1005e+02 1.0968e+02 1.0968e+02 1.1007e+02 1.1063e+02 1.1007e+02 1.1005e+02 1.0816e+02 1.1005e+02 1.1005e+02 1.1005e+02 1.1005e+02 1.1005e+02 1.2641e+02 1.1726e+02 1.1007e+02 1.2433e+02 1.1798e+02 1.1829e+02 1.1801e+02 1.2433e+02 1.1590e+02 1.1098e+02 1.1098e+02 1.1098e+02 1.2405e+02 1.1829e+02 1.0816e+02 1.1063e+02 1.1005e+02 1.1005e+02 1.1144e+02 1.1007e+02 1.1063e+02 1.1007e+02 1.1063e+02 1.1007e+02 1.0816e+02 1.1007e+02 1.2302e+02 1.1730e+02 1.0816e+02 1.1005e+02

3.8802e+02 3.9355e+02 3.9355e+02 5.3831e+02 3.8802e+02 3.8802e+02 3.9355e+02 3.9355e+02 5.3831e+02 4.1873e+02 3.9355e+02 3.9355e+02 3.9355e+02 3.8802e+02 3.8802e+02 3.8208e+02 5.2894e+02 3.8794e+02 3.8802e+02 3.8802e+02 3.8802e+02 5.3831e+02 5.3162e+02 5.3162e+02 3.9355e+02 3.9405e+02 5.2894e+02 3.8802e+02 5.2894e+02 3.8802e+02 3.8802e+02 3.9497e+02 3.9497e+02 3.8794e+02 5.2894e+02 3.8794e+02 3.8802e+02 3.9405e+02 3.8802e+02 3.8802e+02 3.8802e+02 3.8802e+02 3.8802e+02 5.3773e+02 3.8987e+02 3.8794e+02 5.4743e+02 4.2041e+02 4.1991e+02 5.3154e+02 5.4743e+02 3.9748e+02 3.9330e+02 3.9330e+02 3.9330e+02 5.4802e+02 4.1991e+02 3.9405e+02 5.2894e+02 3.8802e+02 3.8802e+02 5.3162e+02 3.8794e+02 5.2894e+02 3.8794e+02 5.2894e+02 3.8794e+02 3.9405e+02 3.8794e+02 5.3714e+02 3.8208e+02 3.9405e+02 3.8802e+02

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

C9 C10 C10 C10 C11 C12 C13 C13 C13 C13 C13 C13 C13 C14 C14 C15 C15 C15 C15 C15 C15 C16 C16 C16 C16 C17 C17 C17 C17 C17 C17 C18 C18 C20 C20 C20 C22 C23 C23 C23 C23 C23 C23 C24 C24 C25 C26 C26 C27 C27 C27 C28 C28 C28 C28 C28 C28 C29 C29 C29 C29 C29 C29 C30 C30 C30 C30 C31 C31 C31 C31 C32 C32

-

C14 C7 C7 C8 C1 C C6 C6 C16 C16 C21 C21 C21 C9 C9 C16 C17 C17 C22 C22 C22 C13 C15 C15 C15 O2 C15 C15 C20 C20 C20 C14 C14 C17 C23 C23 C15 O4 C20 C20 C25 C25 C25 C26 C26 C23 C27 C27 C26 C28 C28 C27 C33 C33 C33 C34 C34 O6 C30 C30 C30 C31 C31 C29 C29 C32 C32 O7 C29 C35 C35 O8 C30

-

H22 H10 H11 C19 H H1 H8 H9 C15 H24 H31 H32 H33 H12 H13 H24 C20 H25 H34 H35 H36 C21 C17 C22 H23 H38 C22 H23 C23 H29 H30 H21 H22 H25 C25 H37 H23 H43 H29 H30 H39 H40 H41 C27 H42 H37 C28 H44 H42 C33 C34 H44 H50 H51 H52 C37 H53 H58 C32 H46 H47 C35 H48 C31 H45 C36 H49 H59 H45 C38 H54 H60 H46

42 42 42 42 43 44 44 45 45 45 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 50 50 53 53 58 60 62 64 66 69 69 70 72 72 73 75 80 80 81 83 85 85 86 88 88 89 93 93 94 100 104 104 105 109 109 110 117 117 118 120 120 121

40 46 46 46 38 47 47 41 48 48 42 44 49 49 51 51 51 45 50 50 52 52 52 47 53 53 48 53 49 50 14 15 16 17 19 21 21 21 22 22 22 24 29 29 29 30 31 31 31 32 32 32 35 35 35 40 43 43 43 46 46 46 52 52 52 51 51 51

101 109 110 111 44 49 51 102 50 52 103 107 53 115 120 121 122 108 53 116 117 118 119 51 50 123 52 123 115 116 59 61 63 65 67 70 71 71 73 74 74 76 81 82 82 84 86 87 87 89 90 90 94 95 95 101 105 106 106 110 111 111 118 119 119 121 122 122

1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

1.1005e+02 1.1005e+02 1.1005e+02 1.1005e+02 1.2203e+02 1.2405e+02 1.1659e+02 1.1046e+02 1.2308e+02 1.2289e+02 1.1007e+02 1.1590e+02 1.2433e+02 1.1798e+02 1.1098e+02 1.1098e+02 1.1098e+02 1.2119e+02 1.2405e+02 1.1590e+02 1.1098e+02 1.1098e+02 1.1098e+02 1.2218e+02 1.2433e+02 1.1590e+02 1.1659e+02 1.1798e+02 1.1590e+02 1.1829e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02 1.0835e+02

[ dihedrals ] ; propers ; for gromacs 4.5 or higher, using funct 9 ; i j k l func phase 1 12 11 16 9 0.00

3.8802e+02 3.8802e+02 3.8802e+02 3.8802e+02 5.4015e+02 5.4802e+02 5.3480e+02 3.9355e+02 5.5003e+02 5.3806e+02 3.8794e+02 3.9748e+02 5.4743e+02 4.2041e+02 3.9330e+02 3.9330e+02 3.9330e+02 4.1480e+02 5.4802e+02 3.9748e+02 3.9330e+02 3.9330e+02 3.9330e+02 5.3982e+02 5.4743e+02 3.9748e+02 5.3480e+02 4.2041e+02 3.9748e+02 4.1991e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02 3.2995e+02

kd 0.65084

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

pn 3 ;

C32 C32 C32 C32 C33 C34 C34 C35 C35 C35 C36 C37 C37 C37 C37 C37 C37 C38 C38 C38 C38 C38 C38 C39 C39 C39 C40 C40 C43 C43 H4 H6 H8 H10 H12 H15 H15 H16 H18 H18 H19 H21 H26 H26 H27 H29 H31 H31 H32 H34 H34 H35 H39 H39 H40 H46 H50 H50 H51 H55 H55 H56 H63 H63 H64 H66 H66 H67

-

O-

C30 C36 C36 C36 C28 C37 C37 C31 C38 C38 C32 C34 C39 C39 C41 C41 C41 C35 C40 C40 C42 C42 C42 C37 C43 C43 C38 C43 C39 C40 C4 C5 C6 C7 C9 C11 C11 C11 C12 C12 C12 C14 C19 C19 C19 C20 C21 C21 C21 C22 C22 C22 C25 C25 C25 C30 C33 C33 C33 C36 C36 C36 C42 C42 C42 C41 C41 C41

-

C2-

H47 H55 H56 H57 C34 C39 C41 H48 C40 C42 H49 H53 C43 H61 H66 H67 H68 H54 C43 H62 H63 H64 H65 C41 C40 H69 C42 H69 H61 H62 H5 H7 H9 H11 H13 H16 H17 H17 H19 H20 H20 H22 H27 H28 H28 H30 H32 H33 H33 H35 H36 H36 H40 H41 H41 H47 H51 H52 H52 H56 H57 H57 H64 H65 H65 H67 H68 H68

C1-

C6

1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9

12 12 12 12 12 12 12 12 28 28 28 13 13 13 13 13 13 13 13 13 34 34 27 27 27 27 27 27 27 27 27 28 28 28 28 28 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 39 39 39 39 39 39 39 39 39 39 41 41 41 41 41 42 42 42 42 42 42 42

11 11 11 17 17 17 17 17 24 24 24 10 10 10 10 15 15 15 15 15 36 36 25 25 25 25 30 30 30 30 30 24 24 24 24 24 30 30 30 30 30 35 35 35 35 35 35 2 2 36 36 40 40 40 40 40 41 41 41 41 41 39 39 39 45 45 40 40 40 40 40 46 46

21 54 54 20 64 64 65 65 19 75 76 14 22 55 55 19 60 60 61 61 37 96 26 32 77 77 33 83 83 84 84 19 75 75 76 76 27 83 83 84 84 93 93 94 94 95 95 13 13 37 96 42 100 100 101 101 8 8 45 102 102 40 99 99 48 108 39 100 100 101 101 109 109

9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9

0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 180.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 0.00 180.00 0.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 180.00 180.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00

0.65084 0.00000 1.04600 0.65084 0.00000 1.04600 0.00000 1.04600 0.00000 0.00000 0.00000 0.65084 0.65084 0.00000 1.04600 0.65084 0.00000 1.04600 0.00000 1.04600 9.10020 9.10020 0.65084 0.65084 0.00000 1.04600 0.65084 0.00000 1.04600 0.00000 1.04600 0.00000 3.34720 0.33472 3.34720 0.33472 0.65084 0.00000 1.04600 0.00000 1.04600 0.00000 1.04600 0.00000 1.04600 0.00000 1.04600 5.85760 11.29680 9.10020 9.10020 0.65084 0.00000 1.04600 0.00000 1.04600 0.60250 4.91620 0.65084 0.00000 1.04600 0.65084 0.00000 1.04600 0.00000 0.00000 0.65084 0.00000 1.04600 0.00000 1.04600 0.00000 1.04600

3 0 1 3 0 1 0 1 2 2 2 3 3 0 1 3 0 1 0 1 2 2 3 3 0 1 3 0 1 0 1 2 1 3 1 3 3 0 1 0 1 0 1 0 1 0 1 1 2 2 2 3 0 1 0 1 3 2 3 0 1 3 0 1 0 0 3 0 1 0 1 0 1

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

OOOOOOOOOOOO1O1O1O1O1O1O1O1O1O1O1O2O2O2O2O2O2O2O2O2O3O3O3O3O3O4O4O4O4O4O4O4O4O4O4O4O5O5O5O5O6O6O6O6O6O6O6O6O6O6O7O7O7O7O7O8O8O8O8O8O8O8-

C2C2C2C2C2C2C2C2C18C18C18C3C3C3C3C3C3C3C3C3C24C24C17C17C17C17C17C17C17C17C17C18C18C18C18C18C23C23C23C23C23C23C23C23C23C23C23C24C24C24C24C29C29C29C29C29C29C29C29C29C29C31C31C31C31C31C32C32C32C32C32C32C32-

C1C1C1C7C7C7C7C7C14C14C14CCCCC5C5C5C5C5C26C26C15C15C15C15C20C20C20C20C20C14C14C14C14C14C20C20C20C20C20C25C25C25C25C25C25O1O1C26C26C30C30C30C30C30C31C31C31C31C31C29C29C29C35C35C30C30C30C30C30C36C36-

C11 H H C10 H10 H10 H11 H11 C9 H21 H22 C4 C12 H1 H1 C9 H6 H6 H7 H7 C27 H42 C16 C22 H23 H23 C23 H29 H29 H30 H30 C9 H21 H21 H22 H22 C17 H29 H29 H30 H30 H39 H39 H40 H40 H41 H41 C3 C3 C27 H42 C32 H46 H46 H47 H47 O7 O7 C35 H48 H48 C30 H45 H45 C38 H54 C29 H46 H46 H47 H47 H55 H55

9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16

42 42 42 42 13 13 13 13 13 13 13 14 14 12 12 12 16 16 1 1 1 11 11 11 11 11 11 17 17 2 10 10 10 10 10 10 15 15 15 15 15 10 10 10 10 10 10 10 18 18 18 18 18 18 13 13 13 13 13 13 19 19 19 11 11 11 11 11 11 11 23 23 23

46 46 46 46 2 2 15 15 15 15 15 18 18 17 17 17 23 23 28 28 28 16 16 16 21 21 21 20 20 34 14 14 14 22 22 22 19 19 19 19 19 13 13 13 13 22 22 22 20 20 20 29 29 29 2 2 10 10 10 10 24 24 24 12 12 12 12 21 21 21 26 26 26

110 110 111 111 34 34 19 19 19 60 61 20 29 20 64 65 26 31 4 4 24 23 62 63 69 70 71 18 68 36 18 58 59 72 73 74 24 24 24 66 67 15 15 15 57 72 73 74 17 17 68 80 81 82 34 34 22 22 22 55 28 75 76 17 17 17 56 69 70 71 25 25 78

9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9

0.00 0.00 0.00 0.00 0.00 180.00 0.00 180.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 180.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 180.00 0.00 0.00 0.00 180.00 180.00 0.00 0.00 0.00 0.00 180.00 180.00 180.00 0.00 0.00 0.00 0.00 180.00 0.00 180.00 180.00 0.00 0.00 0.00 0.00 0.00 180.00 180.00 0.00 0.00 0.00 0.00 180.00 180.00 180.00

0.00000 1.04600 0.00000 1.04600 1.60247 3.34720 0.75312 0.83680 1.04600 0.66944 0.66944 0.00000 0.00000 0.65084 0.66944 0.66944 0.00000 0.00000 5.85760 11.29680 11.29680 0.65084 0.66944 0.66944 0.66944 0.66944 0.66944 0.00000 0.00000 11.29680 0.65084 0.66944 0.66944 0.66944 0.66944 0.66944 0.75312 0.83680 1.04600 0.66944 0.66944 0.75312 0.83680 1.04600 0.65084 0.66944 0.66944 0.66944 7.94960 27.82360 27.82360 0.00000 0.00000 0.00000 1.60247 3.34720 0.75312 0.83680 1.04600 0.66944 0.65084 0.66944 0.66944 0.75312 0.83680 1.04600 0.65084 0.66944 0.66944 0.66944 7.94960 27.82360 27.82360

0 1 0 1 3 1 3 1 2 3 3 0 0 3 3 3 0 0 1 2 2 3 3 3 3 3 3 0 0 2 3 3 3 3 3 3 3 1 2 3 3 3 1 2 3 3 3 3 1 2 2 0 0 0 3 1 3 1 2 3 3 3 3 3 1 2 3 3 3 3 1 2 2

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

O8O8O8O8CCCCCCCCCC1C1C1C1C1C2C2C2C2C2C2C2C2C2C2C2C3C3C3C3C3C3C3C3C3C3C3C3C4C4C4C4C4C4C4C4C4C4C4C4C4C5C5C5C5C5C5C5C5C5C6C6C6C6C6C6C6C6C6C6-

C32C32C32C32C3C3C3C3C3C3C3C4C4C2C2C2C6C6OOOC1C1C1C1C1C1C7C7O1CCCCCCC5C5C5C5C5CCCCCCCC8C8C8C8C8C8C3C3C3C3C3C3C9C9C9C1C1C1C1C1C1C1C13C13C13-

C36C36C36C36O1O1C5C5C5C5C5C8C8C7C7C7C13C13C18C18C18C6C6C6C11C11C11C10C10C24C4C4C4C12C12C12C9C9C9C9C9C3C3C3C3C12C12C12C10C10C10C19C19C19O1O1CCCCC14C14C14C2C2C2C2C11C11C11C16C16C16-

H56 H56 H57 H57 C24 C24 C9 C9 C9 H6 H7 C10 C19 C10 H10 H11 C16 C21 O3 O3 C14 C13 H8 H9 H15 H16 H17 C8 H14 C26 C8 H4 H5 H18 H19 H20 C14 C14 C14 H12 H13 C5 C5 C5 H3 H18 H19 H20 C7 C7 H14 H26 H27 H28 C24 C24 C12 C12 C12 H1 C18 H21 H22 C7 C7 C7 H2 H15 H16 H17 C15 C15 H24

16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 23 23 23 23 23 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27

23 23 23 12 12 12 12 20 20 14 14 20 20 20 20 15 17 18 18 18 18 18 18 18 18 18 18 11 11 11 11 10 10 10 16 26 26 26 26 19 19 26 26 27 27 27 27 27 27 27 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 30 30 30 30

31 31 31 11 11 11 11 18 18 10 10 17 17 17 17 13 12 14 14 14 14 29 29 29 29 29 29 12 16 16 16 13 14 14 11 25 25 25 25 15 15 23 23 3 3 30 30 30 30 30 16 16 16 16 31 31 31 31 31 31 27 27 32 32 32 26 32 32 32 33 33 33 33

85 86 87 21 21 21 54 29 29 22 55 64 64 65 65 57 56 58 58 59 59 80 80 81 81 82 82 56 23 62 63 57 58 59 54 27 32 77 77 60 61 31 31 92 92 33 33 33 83 84 62 62 63 63 85 85 86 86 87 87 30 79 88 89 90 78 88 89 90 35 35 35 91

9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9

0.00 0.00 0.00 0.00 180.00 180.00 0.00 180.00 180.00 0.00 0.00 0.00 180.00 0.00 180.00 0.00 0.00 0.00 180.00 0.00 180.00 0.00 180.00 0.00 180.00 0.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 0.00 0.00 180.00 180.00 0.00 0.00 0.00 180.00 180.00 0.00 0.00 0.00 180.00 0.00 180.00 0.00 180.00 0.00 180.00 0.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 180.00 0.00

0.00000 0.00000 0.00000 0.75312 0.83680 1.04600 0.66944 7.94960 27.82360 0.65084 0.65084 4.81160 1.58992 4.81160 1.58992 0.65084 0.65084 4.81160 1.58992 4.81160 1.58992 4.81160 1.58992 4.81160 1.58992 4.81160 1.58992 0.65084 0.65084 0.66944 0.66944 0.65084 0.66944 0.66944 0.65084 0.00000 0.00000 4.81160 1.58992 0.66944 0.66944 7.94960 27.82360 0.66944 1.04600 0.75312 0.83680 1.04600 0.66944 0.66944 4.81160 1.58992 4.81160 1.58992 4.81160 1.58992 4.81160 1.58992 4.81160 1.58992 0.65084 0.65084 0.65084 0.65084 0.65084 0.00000 0.66944 0.66944 0.66944 0.75312 0.83680 1.04600 0.65084

0 0 0 3 1 2 3 1 2 3 3 1 3 1 3 3 3 1 3 1 3 1 3 1 3 1 3 3 3 3 3 3 3 3 3 0 0 1 3 3 3 1 2 3 1 3 1 2 3 3 1 3 1 3 1 3 1 3 1 3 3 3 3 3 3 0 3 3 3 3 1 2 3

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

C6C6C6C7C7C7C7C7C7C8C8C8C8C8C8C9C10C10C10C10C10C10C10C10C10C10C10C11C11C11C11C12C12C12C13C13C13C13C13C14C14C15C15C15C15C15C15C15C15C15C16C16C16C16C16C16C16C16C16C16C16C16C16C16C16C17C17C17C17C17C17C17C17-

C13C13C13C2C2C2C2C10C10C4C4C10C10C10C10C5C7C8C8C8C8C8C8C8C8C8C8C1C1C1C1CCCC6C16C16C16C16C9C9C16C16C17C17C17C17C17C17C17C13C13C13C13C13C13C13C13C13C13C15C15C15C15C15C15C15C15C15C20C20C20C20-

C21C21C21C1C1C1C1C8C8CCC7C7C7C7C3C2C4C4C4C4C19C19C19C19C19C19C2C6C6C6C3C4C4C1C15C15C15C15C5C5C13C13O2O2C20C20C20C20C20C6C6C6C6C21C21C21C21C21C21C17C17C22C22C22C16C22C22C22C23C23C23C23-

H31 H32 H33 C11 C11 C11 H C19 C19 C12 H1 H10 H10 H11 H11 H3 H2 H4 H4 H5 H5 H26 H26 H27 H27 H28 H28 H2 C13 H8 H9 H3 H4 H5 H C17 C22 H23 H23 H6 H7 C21 C21 H38 H38 C23 C23 C23 H29 H30 H8 H8 H9 H9 H31 H31 H32 H32 H33 H33 C20 H25 H34 H35 H36 H24 H34 H35 H36 C25 C25 C25 H37

28 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 30 30 30 30 30 31 31 31 32 32 33 34 34 34 35 35 35 35 36 36 37 37 37 37 37 38 38 38 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 43 43

1 1 1 1 1 24 24 18 18 18 27 27 27 27 27 27 33 33 33 33 33 23 23 23 25 25 30 2 36 36 33 33 33 33 37 37 38 38 38 38 38 37 44 44 40 40 40 40 41 41 41 41 39 39 39 39 42 42 42 42 42 39 39 39 39 39 39 39 45 45 40 38 38

12 12 12 12 12 19 19 14 14 20 3 3 25 25 25 25 5 5 35 35 35 16 16 26 26 27 27 13 37 37 5 5 30 30 38 38 43 43 43 44 44 36 47 47 42 42 42 42 8 8 45 45 7 7 41 41 9 9 46 46 46 7 7 40 40 40 40 40 48 48 39 37 44

11 11 17 17 56 66 67 58 59 68 92 92 32 32 32 77 97 97 93 94 95 62 63 78 78 79 79 57 38 98 97 97 83 84 43 44 104 105 106 47 107 96 49 51 46 46 46 103 113 113 48 108 112 112 45 102 114 114 109 110 111 112 112 42 42 42 100 101 50 52 99 98 47

9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9

0.00 180.00 0.00 180.00 0.00 0.00 0.00 0.00 0.00 180.00 0.00 0.00 0.00 180.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 0.00 0.00 0.00 0.00 180.00 180.00 0.00 0.00 0.00 0.00 180.00 180.00 0.00 0.00 0.00 180.00 180.00 180.00 180.00 180.00 0.00 180.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 180.00 0.00 0.00 180.00 180.00 0.00 180.00 180.00

1.60247 3.34720 1.60247 3.34720 1.60387 0.65084 0.65084 0.00000 0.00000 27.82360 0.66944 1.04600 0.75312 0.83680 1.04600 0.66944 0.66944 1.04600 0.66944 0.66944 0.66944 0.00000 0.00000 27.82360 0.00000 0.65084 0.65084 1.60387 27.82360 27.82360 0.66944 1.04600 0.66944 0.66944 4.18400 4.18400 0.00000 0.00000 0.00000 27.82360 27.82360 27.82360 4.18400 4.18400 0.75312 0.83680 1.04600 0.65084 0.66944 1.04600 0.00000 0.00000 0.66944 1.04600 0.65084 0.65084 0.66944 1.04600 0.66944 0.66944 0.66944 0.66944 1.04600 0.75312 0.83680 1.04600 0.66944 0.66944 27.82360 27.82360 0.65084 4.18400 27.82360

3 1 3 1 3 3 3 0 0 2 3 1 3 1 2 3 3 1 3 3 3 0 0 2 0 3 3 3 2 2 3 1 3 3 2 2 0 0 0 2 2 2 2 2 3 1 2 3 3 1 0 0 3 1 3 3 3 1 3 3 3 3 1 3 1 2 3 3 2 2 3 2 2

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

C18C18C18C18C18C18C18C19C19C19C20C20C20C20C20C20C20C20C20C20C20C21C21C21C22C22C23C24C24C24C25C25C25C25C26C26C27C27C27C27C27C28C28C28C29C29C29C29C29C29C29C29C30C30C30C30C30C30C30C30C30C31C31C31C31C31C31C31C31C31C32C33C33-

OOOOOC14C14C8C8C8C17C17C17C17C17C17C23C23C23C23C23C13C13C13C15C15C20O1C26C26C23C23C23C23C27C27C28C28C28C28C28C27C34C34C30C30C30C30C31C31C31C31C29C29C29C29C32C32C32C32C32C29C29C29C29C29C29C29C35C35C30C28C28-

C2C2C2C2C2C9C9C4C4C10O2O2C15C15C15C15O4O4C25C25C25C6C6C16C16C17C17C3C27C27O4O4C20C20C28C28C33C33C33C34C34C26C37C37C32C32C32C32O7O7C35C35O6O6C31C31O8O8C36C36C36O6O6C30C30C30C30C30C38C38C29C27C34-

C1 C1 C7 C7 H2 H12 H13 H4 H5 H14 H38 H38 C22 C22 C22 H23 H43 H43 H39 H40 H41 H8 H9 H24 H24 H25 H25 H3 C28 H44 H43 H43 H29 H30 C33 C34 H50 H51 H52 C37 H53 H42 C39 C41 C36 C36 C36 H49 H59 H59 C38 H54 H58 H58 C35 H48 H60 H60 H55 H56 H57 H58 H58 C32 C32 C32 H46 H47 C40 C42 H45 H44 C37

43 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 47 47 48 48 48 49 49 49 49 49 49 49 49 50 50 50 50 50 51 51 51 52 52 52 54 54 54 54 54 54 55 55 55 55 55 55 56 56 57 57 60 60 61 61 64 65 66 66 67

38 38 38 38 38 47 47 47 47 47 41 41 48 48 48 48 48 48 48 48 42 42 42 42 49 49 45 50 50 47 47 47 47 47 47 47 53 48 48 48 48 53 47 47 47 48 48 48 11 11 11 11 11 11 10 10 10 10 10 10 12 12 13 13 15 15 15 15 17 17 19 19 19

44 37 43 43 43 49 49 51 51 51 8 39 50 50 52 52 52 52 52 52 9 9 40 40 53 53 41 53 53 44 51 51 51 51 51 51 50 45 52 52 52 49 44 49 49 45 50 50 12 16 16 21 21 21 13 14 14 22 22 22 17 17 15 15 19 19 19 19 20 20 24 24 24

107 98 104 105 106 53 115 120 121 122 113 99 53 116 117 117 118 118 119 119 114 114 100 101 50 123 102 49 123 107 120 120 121 121 122 122 116 108 117 118 119 115 107 53 115 108 53 116 56 62 63 69 70 71 57 58 59 72 73 74 64 65 60 61 66 67 66 67 68 68 75 76 75

9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9

180.00 180.00 0.00 0.00 0.00 180.00 180.00 0.00 0.00 0.00 0.00 0.00 180.00 180.00 0.00 180.00 0.00 180.00 0.00 180.00 0.00 0.00 0.00 0.00 180.00 180.00 0.00 180.00 180.00 180.00 0.00 180.00 0.00 180.00 0.00 180.00 180.00 180.00 0.00 0.00 0.00 180.00 180.00 180.00 180.00 180.00 180.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00

27.82360 4.18400 0.00000 0.00000 0.00000 27.82360 27.82360 0.00000 0.00000 0.00000 0.69733 0.65084 4.18400 4.18400 4.81160 1.58992 4.81160 1.58992 4.81160 1.58992 0.66944 1.04600 0.66944 0.66944 4.18400 4.18400 0.00000 27.82360 27.82360 4.18400 4.81160 1.58992 4.81160 1.58992 4.81160 1.58992 27.82360 27.82360 0.00000 0.00000 0.00000 4.18400 4.18400 27.82360 27.82360 27.82360 4.18400 4.18400 0.65084 0.62760 0.62760 0.62760 0.62760 0.62760 0.65084 0.62760 0.62760 0.62760 0.62760 0.62760 0.65084 0.65084 0.65084 0.65084 0.62760 0.62760 0.62760 0.62760 0.00000 0.00000 0.62760 0.62760 0.62760

2 2 0 0 0 2 2 0 0 0 3 3 2 2 1 3 1 3 1 3 3 1 3 3 2 2 0 2 2 2 1 3 1 3 1 3 2 2 0 0 0 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 0 0 3 3 3

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

C33C34C34C34C34C34C34C34C34C34C35C35C35C35C35C35C35C35C35C35C36C36C36C36C37C37C38C38C38C39C39C39C39C39C39C39C39C40C40C40C40C40C41C41C41C42C42C42HHHHHHH1H1H1H1H1H1H2H2H3H3H6H6H7H7H10H11H12H12H13-

C28C28C28C28C28C37C37C37C37C37C31C31C38C38C38C38C38C38C38C38C32C32C32C32C39C39C35C40C40C37C37C37C37C37C37C37C43C38C38C38C38C43C37C37C37C38C38C38C1C1C1C1C1C1CCCCCCC2C2C3C3C5C5C5C5C7C7C9C9C9-

C34C27C33C33C33C39C39C41C41C41O7C29C40C40C42C42C42C42C42C42O8O8C30C30C43C43C31C43C43C34C41C41C41C41C41C41C40C35C42C42C42C39C34C39C39C35C40C40C2C6C6C11C11C11C3C4C4C12C12C12C7C7C5C5C9C9C9C9C10C10C14C14C14-

H53 H44 H50 H51 H52 C43 H61 H66 H67 H68 H59 H45 C43 H62 H63 H63 H64 H64 H65 H65 H60 H60 H46 H47 C40 H69 H48 C39 H69 H53 H66 H66 H67 H67 H68 H68 H62 H54 H63 H64 H65 H61 H53 C43 H61 H54 C43 H62 H2 H8 H9 H15 H16 H17 H3 H4 H5 H18 H19 H20 H10 H11 H6 H7 H12 H13 H12 H13 H14 H14 H21 H22 H21

67 77 77 77 77 77 79 79 79 83 84 91 91 91 91 96 99 99 99 99 100 101 102 102 103 103 103 103 115 116

19 25 25 25 25 25 27 27 27 30 30 33 33 33 33 36 39 39 39 39 40 40 41 41 42 42 42 42 49 50

24 26 27 32 32 32 3 30 30 33 33 5 35 35 35 37 7 40 40 41 42 42 8 45 9 46 46 46 53 53

76 78 79 88 89 90 92 83 84 91 91 97 93 94 95 98 112 100 101 102 103 103 113 108 114 109 110 111 123 123

9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9

0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 180.00 180.00

0.62760 0.00000 0.65084 0.62760 0.62760 0.62760 0.69733 0.65084 0.65084 0.65084 0.65084 0.69733 0.65084 0.65084 0.65084 27.82360 0.69733 0.65084 0.65084 0.65084 0.65084 0.65084 0.69733 0.00000 0.69733 0.65084 0.65084 0.65084 4.18400 27.82360

3 0 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 3 3 3 3 3 0 3 3 3 3 2 2

; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

H13H23H23H23H23H23H25H25H25H29H30H37H37H37H37H42H45H45H45H45H46H47H48H48H49H49H49H49H61H62-

C9C15C15C15C15C15C17C17C17C20C20C23C23C23C23C26C29C29C29C29C30C30C31C31C32C32C32C32C39C40-

C14C16C17C22C22C22O2C20C20C23C23O4C25C25C25C27O6C30C30C31C32C32O7C35O8C36C36C36C43C43-

H22 H24 H25 H34 H35 H36 H38 H29 H30 H37 H37 H43 H39 H40 H41 H44 H58 H46 H47 H48 H49 H49 H59 H54 H60 H55 H56 H57 H69 H69

[ dihedrals ] ; impropers ; treated as propers in GROMACS to use correct AMBER analytical function ; i j k l func phase kd pn 1 28 4 24 4 180.00 43.93200 2 ; OC1818 17 20 68 4 180.00 4.60240 2 ; C8C720 14 18 29 4 180.00 4.60240 2 ; C10C423 25 26 78 4 180.00 4.60240 2 ; C13C1526 16 23 31 4 180.00 4.60240 2 ; C16C634 37 36 96 4 180.00 4.60240 2 ; C24C2736 6 34 2 4 180.00 43.93200 2 ; C26O536 38 37 98 4 180.00 4.60240 2 ; C26C2841 48 45 108 4 180.00 4.60240 2 ; C31C3843 44 38 37 4 180.00 4.60240 2 ; C33C3445 52 48 50 4 180.00 4.60240 2 ; C35C4247 38 44 107 4 180.00 4.60240 2 ; C37C2847 53 49 115 4 180.00 4.60240 2 ; C37C4348 53 50 116 4 180.00 4.60240 2 ; C38C4350 49 53 123 4 180.00 4.60240 2 ; C40C3951 44 47 49 4 180.00 4.60240 2 ; C41C34-

O3C10C8C16C13C26C24C27C35C28C38C34C39C40C43C37-

C14 H14 C19 H24 C21 H42 O1 H44 H54 C27 C40 H53 H61 H62 H69 C39

Coarse-grained [ moleculetype ] ; Name nrexcl MYCO 1 [ atoms ] ; nr 1 2 3 4 5 6 7 8 9 10 11 12 13

type P1 P1 C3 C1 Na C3 C1 Na C3 C3 C3 P4 P1

resnr residue 1 MYCO 1 MYCO 1 MYCO 1 MYCO 1 MYCO 1 MYCO 1 MYCO 1 MYCO 1 MYCO 1 MYCO 1 MYCO 1 MYCO 1 MYCO

atom N1 N2 N3 N4 N5 N6 N7 N8 N9 N10 N11 N12 N13

cgnr 1 2 3 4 5 6 7 8 9 10 11 12 13

charge 0 0 0 0 0 0 0 0 0 0 0 0 0

mass typeB 72.0000 72.0000 72.0000 72.0000 72.0000 72.0000 72.0000 72.0000 72.0000 72.0000 72.0000 72.0000 72.0000

chargeB

massB

[ bonds ] ; ai aj funct #ifdef FLEXIBLE 4 5 1 0.3000 4 6 1 0.4000 5 7 1 0.3700 9 10 1 0.3350 8 9 1 0.3850 10 11 1 0.4100 #endif 1 2 1 0.3400 2 3 1 0.3400 6 7 1 0.3400 7 8 1 0.3100 11 12 1 0.3300 12 13 1 0.3300 3 4 1 0.3200 [ angles ] ; ai aj 1 2 2 3 3 4 3 4 4 5 4 6 5 7 6 7 7 8 8 9 9 10 10 11 11 12

#ifndef FLEXIBLE [ constraints ] 4 5 1 0.3000 4 6 1 0.4000 5 7 1 0.3700 9 10 1 0.3350 8 9 1 0.3850 10 11 1 0.4100 #endif exclusions ] 3 8 8

c1

c2

c3

30000 30000 30000 30000 40000 30000 15000 15000 20000 5000 10000 10000 15000

ak funct c0 3 2 110.000 50.000 4 2 131.000 200.000 5 2 105.000 50.000 6 2 110.000 100.000 7 2 115.000 300.000 7 2 90.000 250.000 8 2 90.000 200.000; 8 2 82.000 300.000; 9 2 125.000 500.000 10 2 160.000 300.000 11 2 134.000 600.000 12 2 120.000 200.000; 13 2 120.000 25.000

[ dihedrals ] 4 5 7 8 2 -106.00 5 7 8 9 2 -175.00

[ 1 5 6

c0

100.00 20.00

30000 30000 30000 30000 40000 30000

c1

c2

c3