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Last active May 27, 2020 11:19
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cyclodextrin structures. Preprocessed to work with AMBER and GLYCAM
Raw
README.md

Cyclodextrin Structures

alpha-, beta- and gamma-cyclodextrin structures.

The structures are compatible with AMBER and for use with the GLYCAM force field.

Raw
acd.pdb
COMPND ALPHA-CYCLODEXTRIN
AUTHOR C STEINMANN
HETATM 1 C1 4GA A 1 28.280 -21.127 -15.760 1.00 0.00 C
HETATM 2 C2 4GA A 1 28.139 -22.325 -16.691 1.00 0.00 C
HETATM 3 C3 4GA A 1 28.865 -22.120 -18.030 1.00 0.00 C
HETATM 4 C4 4GA A 1 28.479 -20.772 -18.639 1.00 0.00 C
HETATM 5 C5 4GA A 1 28.518 -19.587 -17.669 1.00 0.00 C
HETATM 6 C6 4GA A 1 27.775 -18.357 -18.207 1.00 0.00 C
HETATM 7 O2 4GA A 1 28.599 -23.524 -16.095 1.00 0.00 O
HETATM 8 O3 4GA A 1 28.475 -23.162 -18.904 1.00 0.00 O
HETATM 9 O4 4GA A 1 29.441 -20.514 -19.641 1.00 0.00 O
HETATM 10 O5 4GA A 1 27.920 -19.928 -16.418 1.00 0.00 O
HETATM 11 O6 4GA A 1 28.640 -17.547 -18.971 1.00 0.00 O
HETATM 12 H1 4GA A 1 27.345 -21.278 -14.702 1.00 0.00 H
HETATM 13 H2 4GA A 1 27.066 -22.396 -16.872 1.00 0.00 H
HETATM 14 H3 4GA A 1 29.940 -22.184 -17.851 1.00 0.00 H
HETATM 15 H4 4GA A 1 27.454 -20.863 -18.993 1.00 0.00 H
HETATM 16 H5 4GA A 1 29.549 -19.286 -17.469 1.00 0.00 H
HETATM 17 H61 4GA A 1 26.922 -18.664 -18.812 1.00 0.00 H
HETATM 18 H62 4GA A 1 27.411 -17.763 -17.367 1.00 0.00 H
HETATM 19 H2O 4GA A 1 28.497 -24.227 -16.744 1.00 0.00 H
HETATM 20 H3O 4GA A 1 28.924 -23.037 -19.749 1.00 0.00 H
HETATM 21 H6O 4GA A 1 28.929 -18.056 -19.737 1.00 0.00 H
TER
HETATM 22 C1 4GA A 2 32.321 -20.364 -12.393 1.00 0.00 C
HETATM 23 C2 4GA A 2 31.727 -21.760 -12.531 1.00 0.00 C
HETATM 24 C3 4GA A 2 30.977 -21.954 -13.858 1.00 0.00 C
HETATM 25 C4 4GA A 2 29.996 -20.804 -14.084 1.00 0.00 C
HETATM 26 C5 4GA A 2 30.570 -19.405 -13.838 1.00 0.00 C
HETATM 27 C6 4GA A 2 29.480 -18.333 -13.704 1.00 0.00 C
HETATM 28 O2 4GA A 2 32.707 -22.774 -12.401 1.00 0.00 O
HETATM 29 O3 4GA A 2 30.264 -23.174 -13.784 1.00 0.00 O
HETATM 30 O4 4GA A 2 29.638 -20.867 -15.449 1.00 0.00 O
HETATM 31 O5 4GA A 2 31.344 -19.371 -12.639 1.00 0.00 O
HETATM 32 O6 4GA A 2 29.147 -17.800 -14.966 1.00 0.00 O
HETATM 33 H1 4GA A 2 32.718 -20.185 -11.042 1.00 0.00 H
HETATM 34 H2 4GA A 2 31.019 -21.831 -11.704 1.00 0.00 H
HETATM 35 H3 4GA A 2 31.712 -22.016 -14.663 1.00 0.00 H
HETATM 36 H4 4GA A 2 29.176 -20.941 -13.383 1.00 0.00 H
HETATM 37 H5 4GA A 2 31.224 -19.106 -14.660 1.00 0.00 H
HETATM 38 H61 4GA A 2 28.592 -18.754 -13.232 1.00 0.00 H
HETATM 39 H62 4GA A 2 29.852 -17.519 -13.081 1.00 0.00 H
HETATM 40 H2O 4GA A 2 32.265 -23.621 -12.514 1.00 0.00 H
HETATM 41 H3O 4GA A 2 29.787 -23.301 -14.614 1.00 0.00 H
HETATM 42 H6O 4GA A 2 28.781 -18.511 -15.506 1.00 0.00 H
TER
HETATM 43 C1 4GA A 3 37.079 -18.894 -14.248 1.00 0.00 C
HETATM 44 C2 4GA A 3 36.942 -20.249 -13.563 1.00 0.00 C
HETATM 45 C3 4GA A 3 35.493 -20.763 -13.560 1.00 0.00 C
HETATM 46 C4 4GA A 3 34.547 -19.675 -13.051 1.00 0.00 C
HETATM 47 C5 4GA A 3 34.765 -18.287 -13.661 1.00 0.00 C
HETATM 48 C6 4GA A 3 34.074 -17.174 -12.860 1.00 0.00 C
HETATM 49 O2 4GA A 3 37.780 -21.230 -14.145 1.00 0.00 O
HETATM 50 O3 4GA A 3 35.428 -21.884 -12.701 1.00 0.00 O
HETATM 51 O4 4GA A 3 33.250 -20.091 -13.429 1.00 0.00 O
HETATM 52 O5 4GA A 3 36.154 -17.964 -13.721 1.00 0.00 O
HETATM 53 O6 4GA A 3 32.751 -16.985 -13.310 1.00 0.00 O
HETATM 54 H1 4GA A 3 38.364 -18.373 -13.940 1.00 0.00 H
HETATM 55 H2 4GA A 3 37.259 -20.061 -12.537 1.00 0.00 H
HETATM 56 H3 4GA A 3 35.237 -21.073 -14.575 1.00 0.00 H
HETATM 57 H4 4GA A 3 34.711 -19.585 -11.980 1.00 0.00 H
HETATM 58 H5 4GA A 3 34.374 -18.247 -14.680 1.00 0.00 H
HETATM 59 H61 4GA A 3 34.074 -17.417 -11.798 1.00 0.00 H
HETATM 60 H62 4GA A 3 34.617 -16.239 -13.004 1.00 0.00 H
HETATM 61 H2O 4GA A 3 37.634 -22.055 -13.673 1.00 0.00 H
HETATM 62 H3O 4GA A 3 34.522 -22.215 -12.697 1.00 0.00 H
HETATM 63 H6O 4GA A 3 32.260 -17.799 -13.151 1.00 0.00 H
TER
HETATM 64 C1 4GA A 4 37.784 -18.191 -19.468 1.00 0.00 C
HETATM 65 C2 4GA A 4 38.551 -19.303 -18.762 1.00 0.00 C
HETATM 66 C3 4GA A 4 37.886 -19.734 -17.445 1.00 0.00 C
HETATM 67 C4 4GA A 4 37.574 -18.509 -16.586 1.00 0.00 C
HETATM 68 C5 4GA A 4 36.899 -17.352 -17.328 1.00 0.00 C
HETATM 69 C6 4GA A 4 36.947 -16.035 -16.541 1.00 0.00 C
HETATM 70 O2 4GA A 4 38.724 -20.442 -19.586 1.00 0.00 O
HETATM 71 O3 4GA A 4 38.787 -20.578 -16.755 1.00 0.00 O
HETATM 72 O4 4GA A 4 36.663 -18.953 -15.601 1.00 0.00 O
HETATM 73 O5 4GA A 4 37.527 -17.115 -18.588 1.00 0.00 O
HETATM 74 O6 4GA A 4 35.820 -15.915 -15.701 1.00 0.00 O
HETATM 75 H1 4GA A 4 38.617 -17.662 -20.489 1.00 0.00 H
HETATM 76 H2 4GA A 4 39.523 -18.859 -18.545 1.00 0.00 H
HETATM 77 H3 4GA A 4 36.980 -20.295 -17.685 1.00 0.00 H
HETATM 78 H4 4GA A 4 38.523 -18.137 -16.204 1.00 0.00 H
HETATM 79 H5 4GA A 4 35.849 -17.580 -17.522 1.00 0.00 H
HETATM 80 H61 4GA A 4 37.860 -15.980 -15.948 1.00 0.00 H
HETATM 81 H62 4GA A 4 36.936 -15.199 -17.241 1.00 0.00 H
HETATM 82 H2O 4GA A 4 39.193 -21.104 -19.068 1.00 0.00 H
HETATM 83 H3O 4GA A 4 38.376 -20.852 -15.925 1.00 0.00 H
HETATM 84 H6O 4GA A 4 35.847 -16.632 -15.057 1.00 0.00 H
TER
HETATM 85 C1 4GA A 5 33.745 -18.961 -22.835 1.00 0.00 C
HETATM 86 C2 4GA A 5 34.963 -19.872 -22.922 1.00 0.00 C
HETATM 87 C3 4GA A 5 35.774 -19.900 -21.617 1.00 0.00 C
HETATM 88 C4 4GA A 5 36.057 -18.476 -21.140 1.00 0.00 C
HETATM 89 C5 4GA A 5 34.848 -17.535 -21.156 1.00 0.00 C
HETATM 90 C6 4GA A 5 35.245 -16.057 -21.036 1.00 0.00 C
HETATM 91 O2 4GA A 5 34.616 -21.197 -23.280 1.00 0.00 O
HETATM 92 O3 4GA A 5 36.998 -20.562 -21.875 1.00 0.00 O
HETATM 93 O4 4GA A 5 36.465 -18.596 -19.793 1.00 0.00 O
HETATM 94 O5 4GA A 5 34.105 -17.676 -22.366 1.00 0.00 O
HETATM 95 O6 4GA A 5 35.308 -15.667 -19.682 1.00 0.00 O
HETATM 96 H1 4GA A 5 33.247 -18.764 -24.150 1.00 0.00 H
HETATM 97 H2 4GA A 5 35.570 -19.429 -23.713 1.00 0.00 H
HETATM 98 H3 4GA A 5 35.210 -20.466 -20.874 1.00 0.00 H
HETATM 99 H4 4GA A 5 36.801 -18.055 -21.813 1.00 0.00 H
HETATM 100 H5 4GA A 5 34.173 -17.761 -20.327 1.00 0.00 H
HETATM 101 H61 4GA A 5 36.207 -15.883 -21.518 1.00 0.00 H
HETATM 102 H62 4GA A 5 34.492 -15.443 -21.530 1.00 0.00 H
HETATM 103 H2O 4GA A 5 35.427 -21.714 -23.298 1.00 0.00 H
HETATM 104 H3O 4GA A 5 37.513 -20.583 -21.059 1.00 0.00 H
HETATM 105 H6O 4GA A 5 36.000 -16.183 -19.252 1.00 0.00 H
TER
HETATM 106 C1 4GA A 6 28.986 -20.430 -20.981 1.00 0.00 C
HETATM 107 C2 4GA A 6 29.749 -21.385 -21.890 1.00 0.00 C
HETATM 108 C3 4GA A 6 31.258 -21.096 -21.916 1.00 0.00 C
HETATM 109 C4 4GA A 6 31.508 -19.610 -22.174 1.00 0.00 C
HETATM 110 C5 4GA A 6 30.656 -18.653 -21.336 1.00 0.00 C
HETATM 111 C6 4GA A 6 30.657 -17.221 -21.888 1.00 0.00 C
HETATM 112 O2 4GA A 6 29.544 -22.740 -21.535 1.00 0.00 O
HETATM 113 O3 4GA A 6 31.833 -21.859 -22.960 1.00 0.00 O
HETATM 114 O4 4GA A 6 32.855 -19.381 -21.815 1.00 0.00 O
HETATM 115 O5 4GA A 6 29.296 -19.084 -21.287 1.00 0.00 O
HETATM 116 O6 4GA A 6 31.728 -16.480 -21.347 1.00 0.00 O
HETATM 117 H1 4GA A 6 27.600 -20.575 -21.252 1.00 0.00 H
HETATM 118 H2 4GA A 6 29.330 -21.201 -22.881 1.00 0.00 H
HETATM 119 H3 4GA A 6 31.685 -21.413 -20.963 1.00 0.00 H
HETATM 120 H4 4GA A 6 31.269 -19.422 -23.219 1.00 0.00 H
HETATM 121 H5 4GA A 6 31.024 -18.608 -20.308 1.00 0.00 H
HETATM 122 H61 4GA A 6 30.728 -17.235 -22.976 1.00 0.00 H
HETATM 123 H62 4GA A 6 29.727 -16.726 -21.605 1.00 0.00 H
HETATM 124 H2O 4GA A 6 30.058 -23.282 -22.141 1.00 0.00 H
HETATM 125 H3O 4GA A 6 32.782 -21.684 -22.979 1.00 0.00 H
HETATM 126 H6O 4GA A 6 32.553 -16.894 -21.630 1.00 0.00 H
TER
CONECT 1 2 10 30 12
CONECT 2 1 3 7 13
CONECT 3 2 4 8 14
CONECT 4 3 5 9 15
CONECT 5 4 6 10 16
CONECT 6 5 11 17 18
CONECT 7 2 19
CONECT 8 3 20
CONECT 9 4 106
CONECT 10 1 5
CONECT 11 6 21
CONECT 12 1
CONECT 13 2
CONECT 14 3
CONECT 15 4
CONECT 16 5
CONECT 17 6
CONECT 18 6
CONECT 19 7
CONECT 20 8
CONECT 21 11
CONECT 22 23 31 51 33
CONECT 23 22 24 28 34
CONECT 24 23 25 29 35
CONECT 25 24 26 30 36
CONECT 26 25 27 31 37
CONECT 27 26 32 38 39
CONECT 28 23 40
CONECT 29 24 41
CONECT 30 1 25
CONECT 31 22 26
CONECT 32 27 42
CONECT 33 22
CONECT 34 23
CONECT 35 24
CONECT 36 25
CONECT 37 26
CONECT 38 27
CONECT 39 27
CONECT 40 28
CONECT 41 29
CONECT 42 32
CONECT 43 44 52 72 54
CONECT 44 43 45 49 55
CONECT 45 44 46 50 56
CONECT 46 45 47 51 57
CONECT 47 46 48 52 58
CONECT 48 47 53 59 60
CONECT 49 44 61
CONECT 50 45 62
CONECT 51 22 46
CONECT 52 43 47
CONECT 53 48 63
CONECT 54 43
CONECT 55 44
CONECT 56 45
CONECT 57 46
CONECT 58 47
CONECT 59 48
CONECT 60 48
CONECT 61 49
CONECT 62 50
CONECT 63 53
CONECT 64 65 73 93 75
CONECT 65 64 66 70 76
CONECT 66 65 67 71 77
CONECT 67 66 68 78 72
CONECT 68 67 69 73 79
CONECT 69 68 74 80 81
CONECT 70 65 82
CONECT 71 66 83
CONECT 72 43 67
CONECT 73 64 68
CONECT 74 69 84
CONECT 75 64
CONECT 76 65
CONECT 77 66
CONECT 78 67
CONECT 79 68
CONECT 80 69
CONECT 81 69
CONECT 82 70
CONECT 83 71
CONECT 84 74
CONECT 85 86 94 114 96
CONECT 86 85 87 91 97
CONECT 87 86 88 92 98
CONECT 88 87 89 93 99
CONECT 89 88 90 94 100
CONECT 90 89 95 101 102
CONECT 91 86 103
CONECT 92 87 104
CONECT 93 64 88
CONECT 94 85 89
CONECT 95 90 105
CONECT 96 85
CONECT 97 86
CONECT 98 87
CONECT 99 88
CONECT 100 89
CONECT 101 90
CONECT 102 90
CONECT 103 91
CONECT 104 92
CONECT 105 95
CONECT 106 9 107 115 117
CONECT 107 106 108 112 118
CONECT 108 107 109 113 119
CONECT 109 108 110 114 120
CONECT 110 109 111 115 121
CONECT 111 110 116 122 123
CONECT 112 107 124
CONECT 113 108 125
CONECT 114 85 109
CONECT 115 106 110
CONECT 116 111 126
CONECT 117 106
CONECT 118 107
CONECT 119 108
CONECT 120 109
CONECT 121 110
CONECT 122 111
CONECT 123 111
CONECT 124 112
CONECT 125 113
CONECT 126 116
MASTER 0 0 0 0 0 0 0 0 126 0 126 0
END
Raw
bcd.pdb
COMPND BETA-CYCLODEXTRIN
AUTHOR C STEINMANN
HETATM 1 C1 4GA A 1 -21.820 -26.908 -10.281 1.00 0.00 C
HETATM 2 C2 4GA A 1 -22.054 -27.597 -8.942 1.00 0.00 C
HETATM 3 C3 4GA A 1 -23.516 -28.020 -8.732 1.00 0.00 C
HETATM 4 C4 4GA A 1 -24.432 -26.833 -9.018 1.00 0.00 C
HETATM 5 C5 4GA A 1 -24.166 -26.163 -10.367 1.00 0.00 C
HETATM 6 C6 4GA A 1 -24.907 -24.829 -10.540 1.00 0.00 C
HETATM 7 O2 4GA A 1 -21.217 -28.724 -8.762 1.00 0.00 O
HETATM 8 O3 4GA A 1 -23.659 -28.421 -7.383 1.00 0.00 O
HETATM 9 O4 4GA A 1 -25.752 -27.340 -9.036 1.00 0.00 O
HETATM 10 O5 4GA A 1 -22.774 -25.890 -10.517 1.00 0.00 O
HETATM 11 O6 4GA A 1 -26.155 -25.032 -11.162 1.00 0.00 O
HETATM 12 H1 4GA A 1 -20.565 -26.247 -10.207 1.00 0.00 H
HETATM 13 H2 4GA A 1 -21.794 -26.835 -8.207 1.00 0.00 H
HETATM 14 H3 4GA A 1 -23.737 -28.864 -9.388 1.00 0.00 H
HETATM 15 H4 4GA A 1 -24.235 -26.088 -8.251 1.00 0.00 H
HETATM 16 H5 4GA A 1 -24.468 -26.819 -11.186 1.00 0.00 H
HETATM 17 H61 4GA A 1 -25.045 -24.343 -9.574 1.00 0.00 H
HETATM 18 H62 4GA A 1 -24.317 -24.171 -11.178 1.00 0.00 H
HETATM 19 H2O 4GA A 1 -21.437 -29.115 -7.910 1.00 0.00 H
HETATM 20 H3O 4GA A 1 -24.587 -28.636 -7.223 1.00 0.00 H
HETATM 21 H6O 4GA A 1 -26.707 -25.549 -10.566 1.00 0.00 H
TER
HETATM 22 C1 4GA A 2 -20.294 -29.190 -14.835 1.00 0.00 C
HETATM 23 C2 4GA A 2 -19.726 -29.686 -13.510 1.00 0.00 C
HETATM 24 C3 4GA A 2 -20.651 -29.397 -12.317 1.00 0.00 C
HETATM 25 C4 4GA A 2 -21.061 -27.926 -12.338 1.00 0.00 C
HETATM 26 C5 4GA A 2 -21.621 -27.465 -13.684 1.00 0.00 C
HETATM 27 C6 4GA A 2 -21.795 -25.942 -13.781 1.00 0.00 C
HETATM 28 O2 4GA A 2 -19.423 -31.068 -13.537 1.00 0.00 O
HETATM 29 O3 4GA A 2 -19.927 -29.675 -11.133 1.00 0.00 O
HETATM 30 O4 4GA A 2 -22.080 -27.781 -11.368 1.00 0.00 O
HETATM 31 O5 4GA A 2 -20.746 -27.853 -14.742 1.00 0.00 O
HETATM 32 O6 4GA A 2 -23.102 -25.569 -13.407 1.00 0.00 O
HETATM 33 H1 4GA A 2 -19.229 -29.170 -15.774 1.00 0.00 H
HETATM 34 H2 4GA A 2 -18.803 -29.116 -13.393 1.00 0.00 H
HETATM 35 H3 4GA A 2 -21.519 -30.056 -12.376 1.00 0.00 H
HETATM 36 H4 4GA A 2 -20.162 -27.343 -12.152 1.00 0.00 H
HETATM 37 H5 4GA A 2 -22.594 -27.922 -13.871 1.00 0.00 H
HETATM 38 H61 4GA A 2 -21.066 -25.433 -13.151 1.00 0.00 H
HETATM 39 H62 4GA A 2 -21.640 -25.627 -14.814 1.00 0.00 H
HETATM 40 H2O 4GA A 2 -19.084 -31.308 -12.669 1.00 0.00 H
HETATM 41 H3O 4GA A 2 -20.480 -29.449 -10.376 1.00 0.00 H
HETATM 42 H6O 4GA A 2 -23.217 -25.776 -12.474 1.00 0.00 H
TER
HETATM 43 C1 4GA A 3 -23.229 -31.965 -18.295 1.00 0.00 C
HETATM 44 C2 4GA A 3 -22.097 -32.650 -17.538 1.00 0.00 C
HETATM 45 C3 4GA A 3 -21.761 -31.961 -16.206 1.00 0.00 C
HETATM 46 C4 4GA A 3 -21.570 -30.465 -16.445 1.00 0.00 C
HETATM 47 C5 4GA A 3 -22.723 -29.813 -17.210 1.00 0.00 C
HETATM 48 C6 4GA A 3 -22.416 -28.379 -17.664 1.00 0.00 C
HETATM 49 O2 4GA A 3 -22.362 -34.019 -17.294 1.00 0.00 O
HETATM 50 O3 4GA A 3 -20.560 -32.526 -15.718 1.00 0.00 O
HETATM 51 O4 4GA A 3 -21.498 -29.863 -15.167 1.00 0.00 O
HETATM 52 O5 4GA A 3 -23.028 -30.568 -18.382 1.00 0.00 O
HETATM 53 O6 4GA A 3 -22.877 -27.448 -16.710 1.00 0.00 O
HETATM 54 H1 4GA A 3 -23.197 -32.441 -19.632 1.00 0.00 H
HETATM 55 H2 4GA A 3 -21.243 -32.562 -18.210 1.00 0.00 H
HETATM 56 H3 4GA A 3 -22.569 -32.152 -15.497 1.00 0.00 H
HETATM 57 H4 4GA A 3 -20.679 -30.352 -17.058 1.00 0.00 H
HETATM 58 H5 4GA A 3 -23.621 -29.780 -16.591 1.00 0.00 H
HETATM 59 H61 4GA A 3 -21.346 -28.250 -17.826 1.00 0.00 H
HETATM 60 H62 4GA A 3 -22.935 -28.180 -18.603 1.00 0.00 H
HETATM 61 H2O 4GA A 3 -21.616 -34.377 -16.804 1.00 0.00 H
HETATM 62 H3O 4GA A 3 -20.306 -32.061 -14.911 1.00 0.00 H
HETATM 63 H6O 4GA A 3 -22.367 -27.570 -15.902 1.00 0.00 H
TER
HETATM 64 C1 4GA A 4 -28.409 -33.146 -18.049 1.00 0.00 C
HETATM 65 C2 4GA A 4 -27.371 -34.260 -17.982 1.00 0.00 C
HETATM 66 C3 4GA A 4 -26.006 -33.781 -17.463 1.00 0.00 C
HETATM 67 C4 4GA A 4 -25.576 -32.539 -18.240 1.00 0.00 C
HETATM 68 C5 4GA A 4 -26.644 -31.445 -18.288 1.00 0.00 C
HETATM 69 C6 4GA A 4 -26.310 -30.312 -19.269 1.00 0.00 C
HETATM 70 O2 4GA A 4 -27.803 -35.354 -17.195 1.00 0.00 O
HETATM 71 O3 4GA A 4 -25.075 -34.824 -17.676 1.00 0.00 O
HETATM 72 O4 4GA A 4 -24.446 -32.019 -17.568 1.00 0.00 O
HETATM 73 O5 4GA A 4 -27.897 -31.995 -18.692 1.00 0.00 O
HETATM 74 O6 4GA A 4 -25.629 -29.269 -18.610 1.00 0.00 O
HETATM 75 H1 4GA A 4 -29.473 -33.602 -18.871 1.00 0.00 H
HETATM 76 H2 4GA A 4 -27.266 -34.582 -19.019 1.00 0.00 H
HETATM 77 H3 4GA A 4 -26.088 -33.577 -16.394 1.00 0.00 H
HETATM 78 H4 4GA A 4 -25.399 -32.853 -19.266 1.00 0.00 H
HETATM 79 H5 4GA A 4 -26.779 -30.999 -17.300 1.00 0.00 H
HETATM 80 H61 4GA A 4 -25.707 -30.689 -20.095 1.00 0.00 H
HETATM 81 H62 4GA A 4 -27.236 -29.903 -19.675 1.00 0.00 H
HETATM 82 H2O 4GA A 4 -27.091 -36.001 -17.182 1.00 0.00 H
HETATM 83 H3O 4GA A 4 -24.201 -34.516 -17.406 1.00 0.00 H
HETATM 84 H6O 4GA A 4 -24.776 -29.607 -18.317 1.00 0.00 H
TER
HETATM 85 C1 4GA A 5 -31.916 -31.832 -14.279 1.00 0.00 C
HETATM 86 C2 4GA A 5 -31.579 -33.302 -14.522 1.00 0.00 C
HETATM 87 C3 4GA A 5 -30.188 -33.488 -15.148 1.00 0.00 C
HETATM 88 C4 4GA A 5 -30.060 -32.589 -16.375 1.00 0.00 C
HETATM 89 C5 4GA A 5 -30.433 -31.130 -16.107 1.00 0.00 C
HETATM 90 C6 4GA A 5 -30.548 -30.289 -17.387 1.00 0.00 C
HETATM 91 O2 4GA A 5 -31.656 -34.071 -13.336 1.00 0.00 O
HETATM 92 O3 4GA A 5 -30.068 -34.844 -15.533 1.00 0.00 O
HETATM 93 O4 4GA A 5 -28.700 -32.630 -16.761 1.00 0.00 O
HETATM 94 O5 4GA A 5 -31.693 -31.054 -15.444 1.00 0.00 O
HETATM 95 O6 4GA A 5 -29.323 -29.654 -17.675 1.00 0.00 O
HETATM 96 H1 4GA A 5 -33.303 -31.732 -13.987 1.00 0.00 H
HETATM 97 H2 4GA A 5 -32.337 -33.649 -15.226 1.00 0.00 H
HETATM 98 H3 4GA A 5 -29.430 -33.253 -14.398 1.00 0.00 H
HETATM 99 H4 4GA A 5 -30.762 -32.963 -17.116 1.00 0.00 H
HETATM 100 H5 4GA A 5 -29.688 -30.656 -15.465 1.00 0.00 H
HETATM 101 H61 4GA A 5 -30.850 -30.913 -18.228 1.00 0.00 H
HETATM 102 H62 4GA A 5 -31.302 -29.515 -17.241 1.00 0.00 H
HETATM 103 H2O 4GA A 5 -31.395 -34.970 -13.558 1.00 0.00 H
HETATM 104 H3O 4GA A 5 -29.217 -34.964 -15.974 1.00 0.00 H
HETATM 105 H6O 4GA A 5 -28.674 -30.335 -17.881 1.00 0.00 H
TER
HETATM 106 C1 4GA A 6 -31.158 -29.029 -9.845 1.00 0.00 C
HETATM 107 C2 4GA A 6 -31.556 -30.497 -9.756 1.00 0.00 C
HETATM 108 C3 4GA A 6 -31.165 -31.302 -11.005 1.00 0.00 C
HETATM 109 C4 4GA A 6 -31.630 -30.580 -12.270 1.00 0.00 C
HETATM 110 C5 4GA A 6 -31.242 -29.099 -12.305 1.00 0.00 C
HETATM 111 C6 4GA A 6 -31.949 -28.311 -13.417 1.00 0.00 C
HETATM 112 O2 4GA A 6 -31.020 -31.136 -8.612 1.00 0.00 O
HETATM 113 O3 4GA A 6 -31.790 -32.568 -10.915 1.00 0.00 O
HETATM 114 O4 4GA A 6 -31.014 -31.227 -13.364 1.00 0.00 O
HETATM 115 O5 4GA A 6 -31.558 -28.453 -11.073 1.00 0.00 O
HETATM 116 O6 4GA A 6 -31.184 -28.330 -14.601 1.00 0.00 O
HETATM 117 H1 4GA A 6 -31.880 -28.330 -8.842 1.00 0.00 H
HETATM 118 H2 4GA A 6 -32.644 -30.468 -9.677 1.00 0.00 H
HETATM 119 H3 4GA A 6 -30.080 -31.431 -11.015 1.00 0.00 H
HETATM 120 H4 4GA A 6 -32.717 -30.648 -12.319 1.00 0.00 H
HETATM 121 H5 4GA A 6 -30.165 -29.007 -12.464 1.00 0.00 H
HETATM 122 H61 4GA A 6 -32.939 -28.726 -13.606 1.00 0.00 H
HETATM 123 H62 4GA A 6 -32.061 -27.272 -13.104 1.00 0.00 H
HETATM 124 H2O 4GA A 6 -31.292 -32.058 -8.642 1.00 0.00 H
HETATM 125 H3O 4GA A 6 -31.593 -33.067 -11.718 1.00 0.00 H
HETATM 126 H6O 4GA A 6 -31.143 -29.240 -14.914 1.00 0.00 H
TER
HETATM 127 C1 4GA A 7 -26.653 -26.834 -8.063 1.00 0.00 C
HETATM 128 C2 4GA A 7 -27.315 -27.959 -7.276 1.00 0.00 C
HETATM 129 C3 4GA A 7 -28.192 -28.869 -8.151 1.00 0.00 C
HETATM 130 C4 4GA A 7 -29.144 -28.010 -8.979 1.00 0.00 C
HETATM 131 C5 4GA A 7 -28.446 -26.888 -9.750 1.00 0.00 C
HETATM 132 C6 4GA A 7 -29.423 -25.879 -10.370 1.00 0.00 C
HETATM 133 O2 4GA A 7 -26.377 -28.757 -6.579 1.00 0.00 O
HETATM 134 O3 4GA A 7 -28.932 -29.713 -7.290 1.00 0.00 O
HETATM 135 O4 4GA A 7 -29.749 -28.875 -9.919 1.00 0.00 O
HETATM 136 O5 4GA A 7 -27.583 -26.154 -8.884 1.00 0.00 O
HETATM 137 O6 4GA A 7 -29.756 -26.256 -11.687 1.00 0.00 O
HETATM 138 H1 4GA A 7 -26.194 -25.872 -7.126 1.00 0.00 H
HETATM 139 H2 4GA A 7 -27.949 -27.437 -6.558 1.00 0.00 H
HETATM 140 H3 4GA A 7 -27.544 -29.475 -8.788 1.00 0.00 H
HETATM 141 H4 4GA A 7 -29.830 -27.535 -8.282 1.00 0.00 H
HETATM 142 H5 4GA A 7 -27.838 -27.300 -10.558 1.00 0.00 H
HETATM 143 H61 4GA A 7 -30.326 -25.802 -9.764 1.00 0.00 H
HETATM 144 H62 4GA A 7 -28.949 -24.898 -10.412 1.00 0.00 H
HETATM 145 H2O 4GA A 7 -26.867 -29.454 -6.131 1.00 0.00 H
HETATM 146 H3O 4GA A 7 -29.534 -30.246 -7.825 1.00 0.00 H
HETATM 147 H6O 4GA A 7 -30.238 -27.089 -11.645 1.00 0.00 H
TER
CONECT 1 2 10 30 12
CONECT 2 1 3 7 13
CONECT 3 2 4 8 14
CONECT 4 3 5 9 15
CONECT 5 4 6 10 16
CONECT 6 5 11 17 18
CONECT 7 2 19
CONECT 8 3 20
CONECT 9 4 127
CONECT 10 1 5
CONECT 11 6 21
CONECT 12 1
CONECT 13 2
CONECT 14 3
CONECT 15 4
CONECT 16 5
CONECT 17 6
CONECT 18 6
CONECT 19 7
CONECT 20 8
CONECT 21 11
CONECT 22 23 31 51 33
CONECT 23 22 24 28 34
CONECT 24 23 25 29 35
CONECT 25 24 26 30 36
CONECT 26 25 27 31 37
CONECT 27 26 32 38 39
CONECT 28 23 40
CONECT 29 24 41
CONECT 30 1 25
CONECT 31 22 26
CONECT 32 27 42
CONECT 33 22
CONECT 34 23
CONECT 35 24
CONECT 36 25
CONECT 37 26
CONECT 38 27
CONECT 39 27
CONECT 40 28
CONECT 41 29
CONECT 42 32
CONECT 43 44 52 72 54
CONECT 44 43 45 49 55
CONECT 45 44 46 50 56
CONECT 46 45 47 51 57
CONECT 47 46 48 52 58
CONECT 48 47 53 59 60
CONECT 49 44 61
CONECT 50 45 62
CONECT 51 22 46
CONECT 52 43 47
CONECT 53 48 63
CONECT 54 43
CONECT 55 44
CONECT 56 45
CONECT 57 46
CONECT 58 47
CONECT 59 48
CONECT 60 48
CONECT 61 49
CONECT 62 50
CONECT 63 53
CONECT 64 65 73 93 75
CONECT 65 64 66 70 76
CONECT 66 65 67 71 77
CONECT 67 66 68 72 78
CONECT 68 67 69 73 79
CONECT 69 68 74 80 81
CONECT 70 65 82
CONECT 71 66 83
CONECT 72 43 67
CONECT 73 64 68
CONECT 74 69 84
CONECT 75 64
CONECT 76 65
CONECT 77 66
CONECT 78 67
CONECT 79 68
CONECT 80 69
CONECT 81 69
CONECT 82 70
CONECT 83 71
CONECT 84 74
CONECT 85 86 94 114 96
CONECT 86 85 87 91 97
CONECT 87 86 88 92 98
CONECT 88 87 89 93 99
CONECT 89 88 90 94 100
CONECT 90 89 95 101 102
CONECT 91 86 103
CONECT 92 87 104
CONECT 93 64 88
CONECT 94 85 89
CONECT 95 90 105
CONECT 96 85
CONECT 97 86
CONECT 98 87
CONECT 99 88
CONECT 100 89
CONECT 101 90
CONECT 102 90
CONECT 103 91
CONECT 104 92
CONECT 105 95
CONECT 106 107 115 135 117
CONECT 107 106 108 112 118
CONECT 108 107 109 113 119
CONECT 109 108 110 114 120
CONECT 110 109 111 115 121
CONECT 111 110 116 122 123
CONECT 112 107 124
CONECT 113 108 125
CONECT 114 85 109
CONECT 115 106 110
CONECT 116 111 126
CONECT 117 106
CONECT 118 107
CONECT 119 108
CONECT 120 109
CONECT 121 110
CONECT 122 111
CONECT 123 111
CONECT 124 112
CONECT 125 113
CONECT 126 116
CONECT 127 9 128 136 138
CONECT 128 127 129 133 139
CONECT 129 128 130 134 140
CONECT 130 129 131 135 141
CONECT 131 130 132 136 142
CONECT 132 131 137 143 144
CONECT 133 128 145
CONECT 134 129 146
CONECT 135 106 130
CONECT 136 127 131
CONECT 137 132 147
CONECT 138 127
CONECT 139 128
CONECT 140 129
CONECT 141 130
CONECT 142 131
CONECT 143 132
CONECT 144 132
CONECT 145 133
CONECT 146 134
CONECT 147 137
MASTER 0 0 0 0 0 0 0 0 147 0 147 0
END
Raw
gcd.pdb
COMPND GAMMA-CYCLODEXTRIN
AUTHOR C STEINMANN
HETATM 1 C1 4GA A 1 13.296 95.819 44.817 1.00 0.00 C
HETATM 2 C2 4GA A 1 13.679 94.604 45.627 1.00 0.00 C
HETATM 3 C3 4GA A 1 15.118 94.694 46.159 1.00 0.00 C
HETATM 4 C4 4GA A 1 16.031 94.918 44.929 1.00 0.00 C
HETATM 5 C5 4GA A 1 15.619 96.194 44.162 1.00 0.00 C
HETATM 6 C6 4GA A 1 16.401 96.441 42.860 1.00 0.00 C
HETATM 7 O2 4GA A 1 12.779 94.367 46.690 1.00 0.00 O
HETATM 8 O3 4GA A 1 15.434 93.480 46.815 1.00 0.00 O
HETATM 9 O4 4GA A 1 17.353 95.117 45.408 1.00 0.00 O
HETATM 10 O5 4GA A 1 14.238 96.092 43.804 1.00 0.00 O
HETATM 11 O6 4GA A 1 17.563 97.193 43.122 1.00 0.00 O
HETATM 12 H1 4GA A 1 12.316 95.654 44.367 1.00 0.00 H
HETATM 13 H2 4GA A 1 13.615 93.770 44.928 1.00 0.00 H
HETATM 14 H3 4GA A 1 15.179 95.509 46.882 1.00 0.00 H
HETATM 15 H4 4GA A 1 15.958 94.058 44.261 1.00 0.00 H
HETATM 16 H5 4GA A 1 15.742 97.086 44.779 1.00 0.00 H
HETATM 17 H61 4GA A 1 16.669 95.500 42.380 1.00 0.00 H
HETATM 18 H62 4GA A 1 15.778 97.013 42.172 1.00 0.00 H
HETATM 19 H2O 4GA A 1 13.116 93.618 47.191 1.00 0.00 H
HETATM 20 H3O 4GA A 1 16.385 93.454 46.975 1.00 0.00 H
HETATM 21 H6O 4GA A 1 18.148 96.650 43.660 1.00 0.00 H
TER
HETATM 22 C1 4GA A 2 18.324 94.180 44.971 1.00 0.00 C
HETATM 23 C2 4GA A 2 19.047 93.511 46.115 1.00 0.00 C
HETATM 24 C3 4GA A 2 19.837 94.516 46.968 1.00 0.00 C
HETATM 25 C4 4GA A 2 20.785 95.267 46.002 1.00 0.00 C
HETATM 26 C5 4GA A 2 19.986 95.969 44.881 1.00 0.00 C
HETATM 27 C6 4GA A 2 20.850 96.658 43.812 1.00 0.00 C
HETATM 28 O2 4GA A 2 18.173 92.760 46.931 1.00 0.00 O
HETATM 29 O3 4GA A 2 20.567 93.801 47.948 1.00 0.00 O
HETATM 30 O4 4GA A 2 21.446 96.277 46.751 1.00 0.00 O
HETATM 31 O5 4GA A 2 19.187 94.993 44.207 1.00 0.00 O
HETATM 32 O6 4GA A 2 21.125 97.988 44.186 1.00 0.00 O
HETATM 33 H1 4GA A 2 17.882 93.416 44.330 1.00 0.00 H
HETATM 34 H2 4GA A 2 19.750 92.826 45.639 1.00 0.00 H
HETATM 35 H3 4GA A 2 19.134 95.182 47.471 1.00 0.00 H
HETATM 36 H4 4GA A 2 21.481 94.540 45.580 1.00 0.00 H
HETATM 37 H5 4GA A 2 19.317 96.730 45.287 1.00 0.00 H
HETATM 38 H61 4GA A 2 21.782 96.110 43.670 1.00 0.00 H
HETATM 39 H62 4GA A 2 20.301 96.681 42.869 1.00 0.00 H
HETATM 40 H2O 4GA A 2 18.691 92.413 47.664 1.00 0.00 H
HETATM 41 H3O 4GA A 2 21.210 94.398 48.351 1.00 0.00 H
HETATM 42 H6O 4GA A 2 21.678 97.963 44.974 1.00 0.00 H
TER
HETATM 43 C1 4GA A 3 22.860 96.186 46.809 1.00 0.00 C
HETATM 44 C2 4GA A 3 23.385 96.154 48.224 1.00 0.00 C
HETATM 45 C3 4GA A 3 23.045 97.438 48.997 1.00 0.00 C
HETATM 46 C4 4GA A 3 23.606 98.617 48.165 1.00 0.00 C
HETATM 47 C5 4GA A 3 23.002 98.625 46.743 1.00 0.00 C
HETATM 48 C6 4GA A 3 23.582 99.697 45.805 1.00 0.00 C
HETATM 49 O2 4GA A 3 22.928 95.022 48.935 1.00 0.00 O
HETATM 50 O3 4GA A 3 23.659 97.373 50.271 1.00 0.00 O
HETATM 51 O4 4GA A 3 23.203 99.820 48.805 1.00 0.00 O
HETATM 52 O5 4GA A 3 23.253 97.358 46.129 1.00 0.00 O
HETATM 53 O6 4GA A 3 22.860 100.900 45.928 1.00 0.00 O
HETATM 54 H1 4GA A 3 23.227 95.312 46.271 1.00 0.00 H
HETATM 55 H2 4GA A 3 24.468 96.083 48.119 1.00 0.00 H
HETATM 56 H3 4GA A 3 21.963 97.495 49.131 1.00 0.00 H
HETATM 57 H4 4GA A 3 24.691 98.530 48.094 1.00 0.00 H
HETATM 58 H5 4GA A 3 21.922 98.779 46.769 1.00 0.00 H
HETATM 59 H61 4GA A 3 24.636 99.874 46.018 1.00 0.00 H
HETATM 60 H62 4GA A 3 23.494 99.355 44.773 1.00 0.00 H
HETATM 61 H2O 4GA A 3 23.256 95.096 49.836 1.00 0.00 H
HETATM 62 H3O 4GA A 3 23.619 98.247 50.678 1.00 0.00 H
HETATM 63 H6O 4GA A 3 23.009 101.241 46.816 1.00 0.00 H
TER
HETATM 64 C1 4GA A 4 24.248 100.669 49.253 1.00 0.00 C
HETATM 65 C2 4GA A 4 24.147 100.992 50.724 1.00 0.00 C
HETATM 66 C3 4GA A 4 22.857 101.756 51.063 1.00 0.00 C
HETATM 67 C4 4GA A 4 22.837 103.012 50.159 1.00 0.00 C
HETATM 68 C5 4GA A 4 22.894 102.617 48.667 1.00 0.00 C
HETATM 69 C6 4GA A 4 22.981 103.803 47.692 1.00 0.00 C
HETATM 70 O2 4GA A 4 24.257 99.838 51.532 1.00 0.00 O
HETATM 71 O3 4GA A 4 22.889 102.111 52.434 1.00 0.00 O
HETATM 72 O4 4GA A 4 21.601 103.677 50.379 1.00 0.00 O
HETATM 73 O5 4GA A 4 24.056 101.812 48.449 1.00 0.00 O
HETATM 74 O6 4GA A 4 21.690 104.234 47.328 1.00 0.00 O
HETATM 75 H1 4GA A 4 25.228 100.239 49.046 1.00 0.00 H
HETATM 76 H2 4GA A 4 25.002 101.639 50.928 1.00 0.00 H
HETATM 77 H3 4GA A 4 22.002 101.099 50.891 1.00 0.00 H
HETATM 78 H4 4GA A 4 23.695 103.645 50.397 1.00 0.00 H
HETATM 79 H5 4GA A 4 22.019 102.032 48.377 1.00 0.00 H
HETATM 80 H61 4GA A 4 23.538 104.631 48.130 1.00 0.00 H
HETATM 81 H62 4GA A 4 23.497 103.484 46.786 1.00 0.00 H
HETATM 82 H2O 4GA A 4 24.129 100.113 52.445 1.00 0.00 H
HETATM 83 H3O 4GA A 4 22.188 102.752 52.602 1.00 0.00 H
HETATM 84 H6O 4GA A 4 21.269 104.595 48.115 1.00 0.00 H
TER
HETATM 85 C1 4GA A 5 21.686 105.004 50.873 1.00 0.00 C
HETATM 86 C2 4GA A 5 20.906 105.202 52.150 1.00 0.00 C
HETATM 87 C3 4GA A 5 19.402 104.952 51.953 1.00 0.00 C
HETATM 88 C4 4GA A 5 18.942 105.886 50.808 1.00 0.00 C
HETATM 89 C5 4GA A 5 19.747 105.614 49.517 1.00 0.00 C
HETATM 90 C6 4GA A 5 19.442 106.577 48.356 1.00 0.00 C
HETATM 91 O2 4GA A 5 21.401 104.403 53.204 1.00 0.00 O
HETATM 92 O3 4GA A 5 18.733 105.257 53.163 1.00 0.00 O
HETATM 93 O4 4GA A 5 17.581 105.586 50.534 1.00 0.00 O
HETATM 94 O5 4GA A 5 21.141 105.746 49.805 1.00 0.00 O
HETATM 95 O6 4GA A 5 18.355 106.101 47.597 1.00 0.00 O
HETATM 96 H1 4GA A 5 22.721 105.305 51.035 1.00 0.00 H
HETATM 97 H2 4GA A 5 21.057 106.251 52.410 1.00 0.00 H
HETATM 98 H3 4GA A 5 19.247 103.897 51.723 1.00 0.00 H
HETATM 99 H4 4GA A 5 19.084 106.926 51.107 1.00 0.00 H
HETATM 100 H5 4GA A 5 19.573 104.603 49.144 1.00 0.00 H
HETATM 101 H61 4GA A 5 19.225 107.578 48.725 1.00 0.00 H
HETATM 102 H62 4GA A 5 20.312 106.633 47.701 1.00 0.00 H
HETATM 103 H2O 4GA A 5 20.835 104.547 53.968 1.00 0.00 H
HETATM 104 H3O 4GA A 5 17.784 105.284 52.991 1.00 0.00 H
HETATM 105 H6O 4GA A 5 17.572 106.132 48.158 1.00 0.00 H
TER
HETATM 106 C1 4GA A 6 16.657 106.648 50.711 1.00 0.00 C
HETATM 107 C2 4GA A 6 15.537 106.300 51.662 1.00 0.00 C
HETATM 108 C3 4GA A 6 14.685 105.127 51.150 1.00 0.00 C
HETATM 109 C4 4GA A 6 14.186 105.528 49.740 1.00 0.00 C
HETATM 110 C5 4GA A 6 15.374 105.828 48.800 1.00 0.00 C
HETATM 111 C6 4GA A 6 14.974 106.336 47.403 1.00 0.00 C
HETATM 112 O2 4GA A 6 16.010 106.027 52.964 1.00 0.00 O
HETATM 113 O3 4GA A 6 13.602 104.933 52.040 1.00 0.00 O
HETATM 114 O4 4GA A 6 13.486 104.415 49.202 1.00 0.00 O
HETATM 115 O5 4GA A 6 16.187 106.843 49.395 1.00 0.00 O
HETATM 116 O6 4GA A 6 14.797 105.252 46.520 1.00 0.00 O
HETATM 117 H1 4GA A 6 17.154 107.555 51.058 1.00 0.00 H
HETATM 118 H2 4GA A 6 14.915 107.195 51.701 1.00 0.00 H
HETATM 119 H3 4GA A 6 15.297 104.223 51.139 1.00 0.00 H
HETATM 120 H4 4GA A 6 13.555 106.416 49.817 1.00 0.00 H
HETATM 121 H5 4GA A 6 15.996 104.944 48.649 1.00 0.00 H
HETATM 122 H61 4GA A 6 14.062 106.929 47.449 1.00 0.00 H
HETATM 123 H62 4GA A 6 15.773 106.964 47.009 1.00 0.00 H
HETATM 124 H2O 4GA A 6 15.253 105.765 53.497 1.00 0.00 H
HETATM 125 H3O 4GA A 6 12.963 104.340 51.625 1.00 0.00 H
HETATM 126 H6O 4GA A 6 14.038 104.745 46.826 1.00 0.00 H
TER
HETATM 127 C1 4GA A 7 12.121 104.630 48.884 1.00 0.00 C
HETATM 128 C2 4GA A 7 11.201 103.645 49.564 1.00 0.00 C
HETATM 129 C3 4GA A 7 11.476 102.198 49.126 1.00 0.00 C
HETATM 130 C4 4GA A 7 11.364 102.174 47.582 1.00 0.00 C
HETATM 131 C5 4GA A 7 12.359 103.167 46.942 1.00 0.00 C
HETATM 132 C6 4GA A 7 12.249 103.291 45.413 1.00 0.00 C
HETATM 133 O2 4GA A 7 11.259 103.748 50.971 1.00 0.00 O
HETATM 134 O3 4GA A 7 10.509 101.354 49.723 1.00 0.00 O
HETATM 135 O4 4GA A 7 11.725 100.870 47.148 1.00 0.00 O
HETATM 136 O5 4GA A 7 12.122 104.469 47.483 1.00 0.00 O
HETATM 137 O6 4GA A 7 13.078 102.341 44.784 1.00 0.00 O
HETATM 138 H1 4GA A 7 11.807 105.644 49.134 1.00 0.00 H
HETATM 139 H2 4GA A 7 10.199 103.926 49.237 1.00 0.00 H
HETATM 140 H3 4GA A 7 12.466 101.903 49.481 1.00 0.00 H
HETATM 141 H4 4GA A 7 10.348 102.442 47.287 1.00 0.00 H
HETATM 142 H5 4GA A 7 13.393 102.894 47.164 1.00 0.00 H
HETATM 143 H61 4GA A 7 11.219 103.160 45.083 1.00 0.00 H
HETATM 144 H62 4GA A 7 12.584 104.283 45.109 1.00 0.00 H
HETATM 145 H2O 4GA A 7 10.694 103.058 51.334 1.00 0.00 H
HETATM 146 H3O 4GA A 7 10.554 100.487 49.301 1.00 0.00 H
HETATM 147 H6O 4GA A 7 12.732 101.467 44.991 1.00 0.00 H
TER
HETATM 148 C1 4GA A 8 10.727 100.148 46.444 1.00 0.00 C
HETATM 149 C2 4GA A 8 10.429 98.806 47.066 1.00 0.00 C
HETATM 150 C3 4GA A 8 11.656 97.880 47.059 1.00 0.00 C
HETATM 151 C4 4GA A 8 12.127 97.780 45.588 1.00 0.00 C
HETATM 152 C5 4GA A 8 12.459 99.178 45.020 1.00 0.00 C
HETATM 153 C6 4GA A 8 12.835 99.192 43.528 1.00 0.00 C
HETATM 154 O2 4GA A 8 9.918 98.929 48.377 1.00 0.00 O
HETATM 155 O3 4GA A 8 11.271 96.613 47.560 1.00 0.00 O
HETATM 156 O4 4GA A 8 13.326 97.018 45.574 1.00 0.00 O
HETATM 157 O5 4GA A 8 11.312 100.019 45.167 1.00 0.00 O
HETATM 158 O6 4GA A 8 14.222 99.002 43.371 1.00 0.00 O
HETATM 159 H1 4GA A 8 9.802 100.720 46.364 1.00 0.00 H
HETATM 160 H2 4GA A 8 9.656 98.369 46.432 1.00 0.00 H
HETATM 161 H3 4GA A 8 12.419 98.300 47.717 1.00 0.00 H
HETATM 162 H4 4GA A 8 11.340 97.324 44.984 1.00 0.00 H
HETATM 163 H5 4GA A 8 13.287 99.640 45.560 1.00 0.00 H
HETATM 164 H61 4GA A 8 12.291 98.424 42.980 1.00 0.00 H
HETATM 165 H62 4GA A 8 12.578 100.164 43.104 1.00 0.00 H
HETATM 166 H2O 4GA A 8 9.796 98.041 48.726 1.00 0.00 H
HETATM 167 H3O 4GA A 8 11.981 95.984 47.386 1.00 0.00 H
HETATM 168 H6O 4GA A 8 14.431 98.113 43.676 1.00 0.00 H
TER
CONECT 1 10 12 156 2
CONECT 1
CONECT 2 1 13 3 7
CONECT 2
CONECT 3 4 2 8 14
CONECT 3
CONECT 4 5 15 9 3
CONECT 4
CONECT 5 6 10 16 4
CONECT 5
CONECT 6 18 17 11 5
CONECT 6
CONECT 7 2 19
CONECT 8 3 20
CONECT 9 4 22
CONECT 10 5 1
CONECT 11 6 21
CONECT 12 1
CONECT 13 2
CONECT 14 3
CONECT 15 4
CONECT 16 5
CONECT 17 6
CONECT 18 6
CONECT 19 7
CONECT 20 8
CONECT 21 11
CONECT 22 31 33 9 23
CONECT 22
CONECT 23 22 34 28 24
CONECT 23
CONECT 24 25 23 35 29
CONECT 24
CONECT 25 26 36 30 24
CONECT 25
CONECT 26 27 31 37 25
CONECT 26
CONECT 27 39 38 32 26
CONECT 27
CONECT 28 23 40
CONECT 29 24 41
CONECT 30 25 43
CONECT 31 26 22
CONECT 32 27 42
CONECT 33 22
CONECT 34 23
CONECT 35 24
CONECT 36 25
CONECT 37 26
CONECT 38 27
CONECT 39 27
CONECT 40 28
CONECT 41 29
CONECT 42 32
CONECT 43 52 54 30 44
CONECT 43
CONECT 44 43 55 49 45
CONECT 44
CONECT 45 46 44 56 50
CONECT 45
CONECT 46 47 57 51 45
CONECT 46
CONECT 47 48 52 58 46
CONECT 47
CONECT 48 60 53 59 47
CONECT 48
CONECT 49 44 61
CONECT 50 45 62
CONECT 51 46 64
CONECT 52 47 43
CONECT 53 48 63
CONECT 54 43
CONECT 55 44
CONECT 56 45
CONECT 57 46
CONECT 58 47
CONECT 59 48
CONECT 60 48
CONECT 61 49
CONECT 62 50
CONECT 63 53
CONECT 64 73 51 75 65
CONECT 64
CONECT 65 64 76 66 70
CONECT 65
CONECT 66 67 65 77 71
CONECT 66
CONECT 67 68 72 78 66
CONECT 67
CONECT 68 69 79 73 67
CONECT 68
CONECT 69 81 74 80 68
CONECT 69
CONECT 70 65 82
CONECT 71 66 83
CONECT 72 67 85
CONECT 73 68 64
CONECT 74 69 84
CONECT 75 64
CONECT 76 65
CONECT 77 66
CONECT 78 67
CONECT 79 68
CONECT 80 69
CONECT 81 69
CONECT 82 70
CONECT 83 71
CONECT 84 74
CONECT 85 94 72 96 86
CONECT 85
CONECT 86 85 87 97 91
CONECT 86
CONECT 87 88 98 86 92
CONECT 87
CONECT 88 89 93 99 87
CONECT 88
CONECT 89 90 100 94 88
CONECT 89
CONECT 90 95 102 101 89
CONECT 90
CONECT 91 86 103
CONECT 92 87 104
CONECT 93 106 88
CONECT 94 89 85
CONECT 95 105 90
CONECT 96 85
CONECT 97 86
CONECT 98 87
CONECT 99 88
CONECT 100 89
CONECT 101 90
CONECT 102 90
CONECT 103 91
CONECT 104 92
CONECT 105 95
CONECT 106 115 93 117 107
CONECT 106
CONECT 107 106 108 118 112
CONECT 107
CONECT 108 109 119 107 113
CONECT 108
CONECT 109 110 114 120 108
CONECT 109
CONECT 110 111 121 115 109
CONECT 110
CONECT 111 116 123 122 110
CONECT 111
CONECT 112 107 124
CONECT 113 108 125
CONECT 114 127 109
CONECT 115 110 106
CONECT 116 126 111
CONECT 117 106
CONECT 118 107
CONECT 119 108
CONECT 120 109
CONECT 121 110
CONECT 122 111
CONECT 123 111
CONECT 124 112
CONECT 125 113
CONECT 126 116
CONECT 127 136 138 114 128
CONECT 127
CONECT 128 127 129 139 133
CONECT 128
CONECT 129 130 140 128 134
CONECT 129
CONECT 130 131 135 141 129
CONECT 130
CONECT 131 132 142 136 130
CONECT 131
CONECT 132 137 143 144 131
CONECT 132
CONECT 133 128 145
CONECT 134 129 146
CONECT 135 148 130
CONECT 136 131 127
CONECT 137 147 132
CONECT 138 127
CONECT 139 128
CONECT 140 129
CONECT 141 130
CONECT 142 131
CONECT 143 132
CONECT 144 132
CONECT 145 133
CONECT 146 134
CONECT 147 137
CONECT 148 157 159 149 135
CONECT 148
CONECT 149 160 148 150 154
CONECT 149
CONECT 150 151 149 155 161
CONECT 150
CONECT 151 162 152 156 150
CONECT 151
CONECT 152 153 157 163 151
CONECT 152
CONECT 153 164 165 158 152
CONECT 153
CONECT 154 149 166
CONECT 155 150 167
CONECT 156 1 151
CONECT 157 152 148
CONECT 158 153 168
CONECT 159 148
CONECT 160 149
CONECT 161 150
CONECT 162 151
CONECT 163 152
CONECT 164 153
CONECT 165 153
CONECT 166 154
CONECT 167 155
CONECT 168 158
MASTER 0 0 0 0 0 0 0 0 168 0 168 0
END
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