diff --git a/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster1.pdb b/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster1.pdb index b4e1abc5..d9fddb4e 100644 --- a/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster1.pdb +++ b/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster1.pdb @@ -1,183 +1,204 @@ -ATOM 2 O1 NAG 2 10.145 24.260 14.469 -0.63 90.00 O 1 -ATOM 3 C1 NAG 2 10.689 23.735 15.647 0.46 80.00 C 1 -ATOM 4 H1 NAG 2 9.954 23.797 16.449 0.00 0.00 H 2 -ATOM 5 C2 NAG 2 11.246 22.326 15.312 0.24 50.00 C 1 -ATOM 6 H2 NAG 2 11.879 22.312 14.425 0.00 0.00 H 3 -ATOM 7 N2 NAG 2 10.194 21.298 15.170 -0.55 20.00 N 1 -ATOM 8 H2N NAG 2 10.088 20.673 15.956 0.23 60.00 H 4 -ATOM 9 C2N NAG 2 9.375 21.195 14.093 0.58 80.00 C 1 -ATOM 10 CME NAG 2 8.311 19.988 14.178 0.06 30.00 C 1 -ATOM 11 H3M NAG 2 8.393 19.563 13.178 0.00 0.00 H 5 -ATOM 12 H2M NAG 2 8.721 19.261 14.879 0.00 0.00 H 5 -ATOM 13 H1M NAG 2 7.293 20.208 14.498 0.00 0.00 H 5 -ATOM 14 O2N NAG 2 9.482 21.950 13.148 -0.57 90.00 O 2 -ATOM 15 C3 NAG 2 12.264 21.838 16.397 0.16 50.00 C 1 -ATOM 16 H3 NAG 2 11.672 21.759 17.309 0.00 0.00 H 3 -ATOM 17 O3 NAG 2 12.745 20.538 16.016 -0.63 0.00 O 1 -ATOM 18 H3O NAG 2 12.015 19.926 15.895 0.41 30.00 H 1 -ATOM 19 C4 NAG 2 13.377 22.861 16.651 0.32 20.00 C 1 -ATOM 20 H4 NAG 2 14.007 22.936 15.765 0.00 0.00 H 3 -ATOM 21 C5 NAG 2 12.747 24.159 17.149 0.24 60.00 C 1 -ATOM 22 H5 NAG 2 12.278 24.033 18.125 0.00 0.00 H 3 -ATOM 23 C6 NAG 2 13.877 25.261 17.319 0.32 80.00 C 1 -ATOM 24 H62 NAG 2 14.552 25.085 18.156 0.00 0.00 H 3 -ATOM 25 H61 NAG 2 13.333 26.179 17.544 0.00 0.00 H 3 -ATOM 26 O6 NAG 2 14.605 25.453 16.108 -0.68 80.00 O 1 -ATOM 27 H6O NAG 2 14.127 26.022 15.502 0.42 10.00 H 1 -ATOM 28 O5 NAG 2 11.737 24.627 16.158 -0.56 80.00 O 3 -ATOM 29 O4 NAG 2 14.287 22.452 17.756 -0.47 80.00 O 3 -ATOM 30 C1 NAG 3 15.676 22.508 17.508 0.28 70.00 C 1 -ATOM 31 H1 NAG 3 15.897 23.326 16.823 0.00 0.00 H 2 -ATOM 32 O5 NAG 3 16.096 21.221 16.839 -0.43 30.00 O 3 -ATOM 33 C5 NAG 3 17.498 21.204 16.347 0.20 80.00 C 1 -ATOM 34 H5 NAG 3 17.728 22.088 15.753 0.00 0.00 H 3 -ATOM 35 C6 NAG 3 17.764 19.897 15.648 0.28 90.00 C 1 -ATOM 36 H62 NAG 3 18.778 19.905 15.247 0.00 0.00 H 3 -ATOM 37 H61 NAG 3 17.124 19.803 14.771 0.00 0.00 H 3 -ATOM 38 O6 NAG 3 17.656 18.686 16.497 -0.68 90.00 O 1 -ATOM 39 H6O NAG 3 16.751 18.502 16.759 0.42 40.00 H 1 -ATOM 40 C4 NAG 3 18.411 21.263 17.628 0.30 20.00 C 1 -ATOM 41 H4 NAG 3 18.187 20.367 18.206 0.00 0.00 H 3 -ATOM 42 C3 NAG 3 18.136 22.550 18.479 0.18 0.00 C 1 -ATOM 43 H3 NAG 3 18.414 23.412 17.873 0.00 0.00 H 3 -ATOM 44 O3 NAG 3 18.971 22.529 19.653 -0.68 10.00 O 1 -ATOM 45 H3O NAG 3 19.851 22.785 19.366 0.42 30.00 H 1 -ATOM 46 C2 NAG 3 16.564 22.681 18.787 0.48 0.00 C 1 -ATOM 47 H2 NAG 3 16.227 21.858 19.418 0.00 0.00 H 3 -ATOM 48 N2 NAG 3 16.329 23.928 19.505 -0.72 20.00 N 1 -ATOM 49 H2N NAG 3 16.766 24.765 19.146 0.30 0.00 H 4 -ATOM 50 C2N NAG 3 15.682 24.064 20.664 0.64 80.00 C 1 -ATOM 51 O2N NAG 3 15.090 23.204 21.265 -0.57 60.00 O 2 -ATOM 52 CME NAG 3 15.613 25.535 21.145 0.03 40.00 C 1 -ATOM 53 H3M NAG 3 14.874 26.083 20.559 0.00 0.00 H 5 -ATOM 54 H2M NAG 3 15.272 25.536 22.180 0.00 0.00 H 5 -ATOM 55 H1M NAG 3 16.585 26.022 21.063 0.00 0.00 H 5 -ATOM 56 O4 NAG 3 19.792 21.186 17.180 -0.47 40.00 O 3 -ATOM 57 C1 BMA 4 20.630 20.100 17.854 0.31 40.00 C 1 -ATOM 58 H1 BMA 4 19.876 19.393 18.202 0.00 0.00 H 2 -ATOM 59 O5 BMA 4 21.389 20.568 18.995 -0.39 30.00 O 3 -ATOM 60 C5 BMA 4 22.301 19.624 19.650 0.20 60.00 C 1 -ATOM 61 H5 BMA 4 21.735 18.875 20.204 0.00 0.00 H 3 -ATOM 62 C6 BMA 4 23.209 20.378 20.641 0.27 30.00 C 1 -ATOM 63 H62 BMA 4 23.604 21.233 20.093 0.00 0.00 H 3 -ATOM 64 H61 BMA 4 24.088 19.766 20.845 0.00 0.00 H 3 -ATOM 65 O6 BMA 4 22.544 20.619 21.909 -0.45 50.00 O 3 -ATOM 66 C4 BMA 4 23.218 18.869 18.655 0.34 90.00 C 1 -ATOM 67 H4 BMA 4 23.958 19.560 18.254 0.00 0.00 H 3 -ATOM 68 O4 BMA 4 23.958 17.766 19.335 -0.74 60.00 O 1 -ATOM 69 H4O BMA 4 24.761 18.092 19.749 0.44 30.00 H 1 -ATOM 70 C3 BMA 4 22.372 18.291 17.535 0.26 30.00 C 1 -ATOM 71 H3 BMA 4 21.772 17.545 18.056 0.00 0.00 H 3 -ATOM 72 C2 BMA 4 21.551 19.342 16.869 0.24 10.00 C 1 -ATOM 73 H2 BMA 4 20.978 18.805 16.113 0.00 0.00 H 3 -ATOM 74 O2 BMA 4 22.459 20.307 16.267 -0.66 40.00 O 1 -ATOM 75 H2O BMA 4 21.946 20.794 15.617 0.43 10.00 H 1 -ATOM 76 O3 BMA 4 23.156 17.526 16.501 -0.45 60.00 O 3 -ATOM 77 C1 MAN 5 24.009 16.445 16.852 0.43 30.00 C 1 -ATOM 78 H1 MAN 5 24.891 16.748 17.416 0.00 0.00 H 2 -ATOM 79 C2 MAN 5 24.648 15.843 15.625 0.24 50.00 C 1 -ATOM 80 H2 MAN 5 25.036 16.685 15.051 0.00 0.00 H 3 -ATOM 81 C3 MAN 5 23.527 15.157 14.810 0.25 20.00 C 1 -ATOM 82 H3 MAN 5 22.713 15.854 14.610 0.00 0.00 H 3 -ATOM 83 C4 MAN 5 23.015 13.942 15.604 0.32 60.00 C 1 -ATOM 84 H4 MAN 5 23.791 13.176 15.626 0.00 0.00 H 3 -ATOM 85 C5 MAN 5 22.446 14.310 17.031 0.27 60.00 C 1 -ATOM 86 H5 MAN 5 21.464 14.766 16.908 0.00 0.00 H 3 -ATOM 87 C6 MAN 5 22.320 13.006 17.926 0.26 60.00 C 1 -ATOM 88 H62 MAN 5 21.797 12.227 17.370 0.00 0.00 H 3 -ATOM 89 H61 MAN 5 23.336 12.681 18.151 0.00 0.00 H 3 -ATOM 90 O6 MAN 5 21.669 13.271 19.184 -0.68 80.00 O 1 -ATOM 91 H6O MAN 5 20.779 12.919 19.248 0.42 20.00 H 1 -ATOM 92 O5 MAN 5 23.330 15.330 17.666 -0.50 70.00 O 3 -ATOM 93 O4 MAN 5 21.919 13.395 14.917 -0.73 30.00 O 1 -ATOM 94 H4O MAN 5 22.274 13.084 14.081 0.43 80.00 H 1 -ATOM 95 O3 MAN 5 24.135 14.789 13.562 -0.69 60.00 O 1 -ATOM 96 H3O MAN 5 24.765 14.070 13.651 0.43 10.00 H 1 -ATOM 97 O2 MAN 5 25.672 14.942 15.981 -0.71 70.00 O 1 -ATOM 98 H2O MAN 5 26.345 15.108 15.317 0.44 60.00 H 1 -ATOM 99 C1 MAN 6 23.540 21.206 22.832 0.43 30.00 C 1 -ATOM 100 H1 MAN 6 24.309 20.461 23.040 0.00 0.00 H 2 -ATOM 101 C2 MAN 6 22.882 21.483 24.186 0.24 50.00 C 1 -ATOM 102 H2 MAN 6 22.228 20.657 24.465 0.00 0.00 H 3 -ATOM 103 O2 MAN 6 23.915 21.519 25.329 -0.71 70.00 O 1 -ATOM 104 H2O MAN 6 23.603 20.912 26.004 0.44 60.00 H 1 -ATOM 105 C3 MAN 6 22.054 22.841 24.096 0.25 20.00 C 1 -ATOM 106 H3 MAN 6 21.227 22.578 23.437 0.00 0.00 H 3 -ATOM 107 C4 MAN 6 22.756 24.006 23.466 0.32 60.00 C 1 -ATOM 108 H4 MAN 6 23.542 24.346 24.140 0.00 0.00 H 3 -ATOM 109 C5 MAN 6 23.407 23.580 22.068 0.27 60.00 C 1 -ATOM 110 H5 MAN 6 22.606 23.358 21.363 0.00 0.00 H 3 -ATOM 111 C6 MAN 6 24.350 24.671 21.524 0.26 60.00 C 1 -ATOM 112 H62 MAN 6 24.910 24.213 20.709 0.00 0.00 H 3 -ATOM 113 H61 MAN 6 23.863 25.559 21.122 0.00 0.00 H 3 -ATOM 114 O6 MAN 6 25.343 25.064 22.573 -0.46 0.00 O 3 -ATOM 115 O5 MAN 6 24.287 22.375 22.315 -0.50 70.00 O 3 -ATOM 116 O4 MAN 6 21.807 25.131 23.296 -0.73 30.00 O 1 -ATOM 117 H4O MAN 6 21.885 25.632 24.111 0.43 80.00 H 1 -ATOM 118 O3 MAN 6 21.466 23.205 25.452 -0.45 90.00 O 3 -ATOM 119 C1 MAN 7 19.999 23.133 25.596 0.43 30.00 C 1 -ATOM 120 H1 MAN 7 19.671 23.515 24.629 0.00 0.00 H 2 -ATOM 121 C2 MAN 7 19.475 24.046 26.711 0.24 50.00 C 1 -ATOM 122 H2 MAN 7 19.845 25.070 26.765 0.00 0.00 H 3 -ATOM 123 C3 MAN 7 19.835 23.388 28.096 0.25 20.00 C 1 -ATOM 124 H3 MAN 7 20.923 23.370 28.160 0.00 0.00 H 3 -ATOM 125 C4 MAN 7 19.340 21.871 28.167 0.32 60.00 C 1 -ATOM 126 H4 MAN 7 18.255 21.770 28.116 0.00 0.00 H 3 -ATOM 127 C5 MAN 7 19.969 20.980 27.043 0.27 60.00 C 1 -ATOM 128 H5 MAN 7 21.047 20.969 27.203 0.00 0.00 H 3 -ATOM 129 C6 MAN 7 19.441 19.463 27.072 0.26 60.00 C 1 -ATOM 130 H62 MAN 7 19.690 19.012 28.033 0.00 0.00 H 3 -ATOM 131 H61 MAN 7 18.361 19.347 26.986 0.00 0.00 H 3 -ATOM 132 O6 MAN 7 20.150 18.855 25.957 -0.68 80.00 O 1 -ATOM 133 H6O MAN 7 19.867 19.226 25.117 0.42 20.00 H 1 -ATOM 134 O5 MAN 7 19.613 21.715 25.747 -0.50 70.00 O 3 -ATOM 135 O4 MAN 7 19.753 21.326 29.483 -0.73 30.00 O 1 -ATOM 136 H4O MAN 7 19.617 21.989 30.163 0.43 80.00 H 1 -ATOM 137 O3 MAN 7 19.338 24.279 29.149 -0.69 60.00 O 1 -ATOM 138 H3O MAN 7 18.585 23.884 29.595 0.43 10.00 H 1 -ATOM 139 O2 MAN 7 18.096 24.290 26.597 -0.71 70.00 O 1 -ATOM 140 H2O MAN 7 17.928 24.901 25.876 0.44 60.00 H 1 -ATOM 141 C1 MAN 8 26.201 26.242 22.108 0.43 30.00 C 1 -ATOM 142 H1 MAN 8 26.820 25.950 21.260 0.00 0.00 H 2 -ATOM 143 C2 MAN 8 27.145 26.647 23.265 0.24 50.00 C 1 -ATOM 144 H2 MAN 8 27.522 25.766 23.784 0.00 0.00 H 3 -ATOM 145 C3 MAN 8 26.467 27.358 24.441 0.25 20.00 C 1 -ATOM 146 H3 MAN 8 25.936 26.583 24.995 0.00 0.00 H 3 -ATOM 147 C4 MAN 8 25.477 28.518 24.061 0.32 60.00 C 1 -ATOM 148 H4 MAN 8 26.064 29.389 23.766 0.00 0.00 H 3 -ATOM 149 C5 MAN 8 24.554 28.057 22.870 0.27 60.00 C 1 -ATOM 150 H5 MAN 8 23.972 27.248 23.312 0.00 0.00 H 3 -ATOM 151 C6 MAN 8 23.737 29.183 22.288 0.26 60.00 C 1 -ATOM 152 H62 MAN 8 23.325 29.886 23.011 0.00 0.00 H 3 -ATOM 153 H61 MAN 8 24.382 29.696 21.574 0.00 0.00 H 3 -ATOM 154 O6 MAN 8 22.588 28.608 21.639 -0.68 80.00 O 1 -ATOM 155 H6O MAN 8 21.904 29.278 21.707 0.42 20.00 H 1 -ATOM 156 O5 MAN 8 25.296 27.359 21.750 -0.50 70.00 O 3 -ATOM 157 O4 MAN 8 24.768 28.858 25.239 -0.73 30.00 O 1 -ATOM 158 H4O MAN 8 25.275 29.411 25.838 0.43 80.00 H 1 -ATOM 159 O3 MAN 8 27.532 27.901 25.320 -0.69 60.00 O 1 -ATOM 160 H3O MAN 8 27.077 28.391 26.009 0.43 10.00 H 1 -ATOM 161 O2 MAN 8 28.248 27.388 22.671 -0.46 50.00 O 3 -ATOM 162 C1 MAN 9 29.336 26.555 22.231 0.43 30.00 C 1 -ATOM 163 H1 MAN 9 29.579 25.831 23.009 0.00 0.00 H 2 -ATOM 164 C2 MAN 9 30.557 27.400 21.956 0.24 50.00 C 1 -ATOM 165 H2 MAN 9 30.787 28.002 22.835 0.00 0.00 H 3 -ATOM 166 C3 MAN 9 30.343 28.287 20.720 0.25 20.00 C 1 -ATOM 167 H3 MAN 9 29.480 28.928 20.894 0.00 0.00 H 3 -ATOM 168 C4 MAN 9 29.968 27.420 19.503 0.32 60.00 C 1 -ATOM 169 H4 MAN 9 30.771 26.771 19.153 0.00 0.00 H 3 -ATOM 170 C5 MAN 9 28.830 26.411 19.762 0.27 60.00 C 1 -ATOM 171 H5 MAN 9 27.873 26.929 19.806 0.00 0.00 H 3 -ATOM 172 C6 MAN 9 28.832 25.483 18.553 0.26 60.00 C 1 -ATOM 173 H62 MAN 9 28.670 26.090 17.663 0.00 0.00 H 3 -ATOM 174 H61 MAN 9 29.805 24.993 18.525 0.00 0.00 H 3 -ATOM 175 O6 MAN 9 27.790 24.512 18.669 -0.68 80.00 O 1 -ATOM 176 H6O MAN 9 27.849 24.149 19.555 0.42 20.00 H 1 -ATOM 177 O5 MAN 9 29.046 25.679 21.044 -0.50 70.00 O 3 -ATOM 178 O4 MAN 9 29.618 28.328 18.385 -0.73 30.00 O 1 -ATOM 179 H4O MAN 9 28.719 28.622 18.549 0.43 80.00 H 1 -ATOM 180 O3 MAN 9 31.548 29.110 20.373 -0.69 60.00 O 1 -ATOM 181 H3O MAN 9 31.556 29.845 20.991 0.43 10.00 H 1 -ATOM 182 O2 MAN 9 31.797 26.605 21.843 -0.71 70.00 O 1 -ATOM 183 H2O MAN 9 32.422 27.101 21.310 0.44 60.00 H 1 +ATOM 2 O1 NAG 2 9.500 24.586 19.535 -0.63 90.00 O 1 +ATOM 3 C1 NAG 2 10.178 23.775 20.453 0.46 80.00 C 1 +ATOM 4 H1 NAG 2 9.404 23.088 20.797 0.00 0.00 H 2 +ATOM 5 C2 NAG 2 11.350 23.187 19.595 0.24 50.00 C 1 +ATOM 6 H2 NAG 2 11.952 23.921 19.060 0.00 0.00 H 3 +ATOM 7 N2 NAG 2 10.720 22.326 18.534 -0.55 20.00 N 1 +ATOM 8 H2N NAG 2 10.227 21.482 18.787 0.23 60.00 H 4 +ATOM 9 C2N NAG 2 10.707 22.601 17.245 0.58 80.00 C 1 +ATOM 10 CME NAG 2 10.038 21.651 16.290 0.06 30.00 C 1 +ATOM 11 H3M NAG 2 9.118 22.074 15.885 0.00 0.00 H 5 +ATOM 12 H2M NAG 2 10.728 21.269 15.538 0.00 0.00 H 5 +ATOM 13 H1M NAG 2 9.763 20.783 16.889 0.00 0.00 H 5 +ATOM 14 O2N NAG 2 11.249 23.646 16.888 -0.57 90.00 O 2 +ATOM 15 C3 NAG 2 12.243 22.377 20.515 0.16 50.00 C 1 +ATOM 16 H3 NAG 2 11.690 21.597 21.038 0.00 0.00 H 3 +ATOM 17 O3 NAG 2 13.319 21.760 19.791 -0.63 0.00 O 1 +ATOM 18 H3O NAG 2 14.159 21.901 20.234 0.41 30.00 H 1 +ATOM 19 C4 NAG 2 12.877 23.214 21.634 0.32 20.00 C 1 +ATOM 20 H4 NAG 2 13.412 24.001 21.102 0.00 0.00 H 3 +ATOM 21 C5 NAG 2 11.791 23.959 22.469 0.24 60.00 C 1 +ATOM 22 H5 NAG 2 11.284 23.192 23.054 0.00 0.00 H 3 +ATOM 23 C6 NAG 2 12.460 25.022 23.366 0.32 80.00 C 1 +ATOM 24 H62 NAG 2 13.031 25.591 22.632 0.00 0.00 H 3 +ATOM 25 H61 NAG 2 13.223 24.609 24.025 0.00 0.00 H 3 +ATOM 26 O6 NAG 2 11.607 25.915 24.036 -0.68 80.00 O 1 +ATOM 27 H6O NAG 2 12.103 26.271 24.778 0.42 10.00 H 1 +ATOM 28 O5 NAG 2 10.687 24.593 21.594 -0.56 80.00 O 3 +ATOM 29 O4 NAG 2 13.774 22.380 22.552 -0.47 80.00 O 3 +ATOM 30 C1 NAG 3 15.168 22.769 22.540 0.28 70.00 C 1 +ATOM 31 H1 NAG 3 15.307 23.839 22.389 0.00 0.00 H 2 +ATOM 32 O5 NAG 3 15.677 22.127 21.280 -0.43 30.00 O 3 +ATOM 33 C5 NAG 3 17.135 22.258 20.953 0.20 80.00 C 1 +ATOM 34 H5 NAG 3 17.489 23.263 20.725 0.00 0.00 H 3 +ATOM 35 C6 NAG 3 17.428 21.316 19.752 0.28 90.00 C 1 +ATOM 36 H62 NAG 3 18.475 21.408 19.463 0.00 0.00 H 3 +ATOM 37 H61 NAG 3 16.834 21.676 18.911 0.00 0.00 H 3 +ATOM 38 O6 NAG 3 17.147 19.927 19.993 -0.68 90.00 O 1 +ATOM 39 H6O NAG 3 17.253 19.501 19.139 0.42 40.00 H 1 +ATOM 40 C4 NAG 3 17.967 21.835 22.211 0.30 20.00 C 1 +ATOM 41 H4 NAG 3 18.028 20.747 22.203 0.00 0.00 H 3 +ATOM 42 C3 NAG 3 17.452 22.338 23.559 0.18 0.00 C 1 +ATOM 43 H3 NAG 3 17.703 23.392 23.673 0.00 0.00 H 3 +ATOM 44 O3 NAG 3 18.239 21.662 24.588 -0.68 10.00 O 1 +ATOM 45 H3O NAG 3 19.098 21.599 24.164 0.42 30.00 H 1 +ATOM 46 C2 NAG 3 15.912 22.198 23.731 0.48 0.00 C 1 +ATOM 47 H2 NAG 3 15.811 21.116 23.817 0.00 0.00 H 3 +ATOM 48 N2 NAG 3 15.565 22.817 25.022 -0.72 20.00 N 1 +ATOM 49 H2N NAG 3 15.832 23.767 25.239 0.30 0.00 H 4 +ATOM 50 C2N NAG 3 14.805 22.132 25.939 0.64 80.00 C 1 +ATOM 51 O2N NAG 3 14.571 20.956 26.002 -0.57 60.00 O 2 +ATOM 52 CME NAG 3 14.225 23.148 26.969 0.03 40.00 C 1 +ATOM 53 H3M NAG 3 14.257 24.137 26.513 0.00 0.00 H 5 +ATOM 54 H2M NAG 3 13.254 22.850 27.366 0.00 0.00 H 5 +ATOM 55 H1M NAG 3 14.892 23.099 27.830 0.00 0.00 H 5 +ATOM 56 O4 NAG 3 19.288 22.335 21.851 -0.47 40.00 O 3 +ATOM 57 C1 BMA 4 20.487 21.386 22.046 0.31 40.00 C 1 +ATOM 58 H1 BMA 4 20.171 20.388 21.742 0.00 0.00 H 2 +ATOM 59 O5 BMA 4 20.845 21.342 23.476 -0.39 30.00 O 3 +ATOM 60 C5 BMA 4 21.889 20.350 23.695 0.20 60.00 C 1 +ATOM 61 H5 BMA 4 21.528 19.466 23.169 0.00 0.00 H 3 +ATOM 62 C6 BMA 4 21.950 20.060 25.238 0.27 30.00 C 1 +ATOM 63 H62 BMA 4 22.634 19.236 25.440 0.00 0.00 H 3 +ATOM 64 H61 BMA 4 20.980 19.878 25.701 0.00 0.00 H 3 +ATOM 65 O6 BMA 4 22.511 21.189 25.984 -0.45 50.00 O 3 +ATOM 66 C4 BMA 4 23.153 20.774 22.934 0.34 90.00 C 1 +ATOM 67 H4 BMA 4 23.590 21.648 23.416 0.00 0.00 H 3 +ATOM 68 O4 BMA 4 24.145 19.672 23.065 -0.74 60.00 O 1 +ATOM 69 H4O BMA 4 25.002 20.100 22.999 0.44 30.00 H 1 +ATOM 70 C3 BMA 4 22.936 21.014 21.420 0.26 30.00 C 1 +ATOM 71 H3 BMA 4 22.676 20.088 20.907 0.00 0.00 H 3 +ATOM 72 C2 BMA 4 21.680 21.925 21.270 0.24 10.00 C 1 +ATOM 73 H2 BMA 4 21.451 21.860 20.206 0.00 0.00 H 3 +ATOM 74 O2 BMA 4 21.981 23.290 21.713 -0.66 40.00 O 1 +ATOM 75 H2O BMA 4 21.398 23.892 21.244 0.43 10.00 H 1 +ATOM 76 O3 BMA 4 24.128 21.638 20.862 -0.45 60.00 O 3 +ATOM 77 C1 MAN 5 24.444 21.262 19.518 0.43 30.00 C 1 +ATOM 78 H1 MAN 5 24.484 20.188 19.336 0.00 0.00 H 2 +ATOM 79 C2 MAN 5 25.861 21.785 19.214 0.24 50.00 C 1 +ATOM 80 H2 MAN 5 26.558 21.276 19.880 0.00 0.00 H 3 +ATOM 81 C3 MAN 5 25.913 23.326 19.211 0.25 20.00 C 1 +ATOM 82 H3 MAN 5 25.616 23.705 20.188 0.00 0.00 H 3 +ATOM 83 C4 MAN 5 24.969 23.843 18.137 0.32 60.00 C 1 +ATOM 84 H4 MAN 5 25.310 23.442 17.183 0.00 0.00 H 3 +ATOM 85 C5 MAN 5 23.490 23.315 18.391 0.27 60.00 C 1 +ATOM 86 H5 MAN 5 23.038 23.864 19.217 0.00 0.00 H 3 +ATOM 87 C6 MAN 5 22.425 23.559 17.327 0.26 60.00 C 1 +ATOM 88 H62 MAN 5 21.534 23.053 17.699 0.00 0.00 H 3 +ATOM 89 H61 MAN 5 22.198 24.625 17.314 0.00 0.00 H 3 +ATOM 90 O6 MAN 5 22.902 23.153 16.037 -0.68 80.00 O 1 +ATOM 91 H6O MAN 5 23.195 22.245 16.143 0.42 20.00 H 1 +ATOM 92 O5 MAN 5 23.524 21.829 18.612 -0.50 70.00 O 3 +ATOM 93 O4 MAN 5 25.019 25.224 18.141 -0.73 30.00 O 1 +ATOM 94 H4O MAN 5 25.940 25.494 18.186 0.43 80.00 H 1 +ATOM 95 O3 MAN 5 27.319 23.750 18.961 -0.69 60.00 O 1 +ATOM 96 H3O MAN 5 27.937 23.490 19.647 0.43 10.00 H 1 +ATOM 97 O2 MAN 5 26.235 21.283 17.856 -0.46 50.00 O 3 +ATOM 98 C1 MAN 6 27.562 20.627 17.806 0.43 30.00 C 1 +ATOM 99 H1 MAN 6 28.278 21.078 18.494 0.00 0.00 H 2 +ATOM 100 C2 MAN 6 28.302 20.755 16.450 0.24 50.00 C 1 +ATOM 101 H2 MAN 6 28.258 21.801 16.148 0.00 0.00 H 3 +ATOM 102 C3 MAN 6 27.526 19.987 15.362 0.25 20.00 C 1 +ATOM 103 H3 MAN 6 26.557 20.480 15.284 0.00 0.00 H 3 +ATOM 104 C4 MAN 6 27.364 18.517 15.735 0.32 60.00 C 1 +ATOM 105 H4 MAN 6 28.244 17.876 15.678 0.00 0.00 H 3 +ATOM 106 C5 MAN 6 26.782 18.270 17.153 0.27 60.00 C 1 +ATOM 107 H5 MAN 6 25.718 18.507 17.176 0.00 0.00 H 3 +ATOM 108 C6 MAN 6 26.989 16.809 17.501 0.26 60.00 C 1 +ATOM 109 H62 MAN 6 26.491 16.643 18.457 0.00 0.00 H 3 +ATOM 110 H61 MAN 6 26.551 16.106 16.793 0.00 0.00 H 3 +ATOM 111 O6 MAN 6 28.431 16.557 17.678 -0.68 80.00 O 1 +ATOM 112 H6O MAN 6 28.558 15.636 17.918 0.42 20.00 H 1 +ATOM 113 O5 MAN 6 27.359 19.212 18.118 -0.50 70.00 O 3 +ATOM 114 O4 MAN 6 26.398 17.873 14.836 -0.73 30.00 O 1 +ATOM 115 H4O MAN 6 26.735 17.024 14.539 0.43 80.00 H 1 +ATOM 116 O3 MAN 6 28.074 20.217 13.961 -0.69 60.00 O 1 +ATOM 117 H3O MAN 6 27.998 21.147 13.735 0.43 10.00 H 1 +ATOM 118 O2 MAN 6 29.698 20.331 16.616 -0.46 50.00 O 3 +ATOM 119 C1 MAN 7 30.714 21.373 16.802 0.43 30.00 C 1 +ATOM 120 H1 MAN 7 30.696 22.048 15.947 0.00 0.00 H 2 +ATOM 121 C2 MAN 7 32.176 20.786 16.835 0.24 50.00 C 1 +ATOM 122 H2 MAN 7 32.402 20.229 15.925 0.00 0.00 H 3 +ATOM 123 C3 MAN 7 32.340 20.003 18.159 0.25 20.00 C 1 +ATOM 124 H3 MAN 7 31.593 19.225 18.315 0.00 0.00 H 3 +ATOM 125 C4 MAN 7 32.197 20.963 19.395 0.32 60.00 C 1 +ATOM 126 H4 MAN 7 32.713 21.920 19.321 0.00 0.00 H 3 +ATOM 127 C5 MAN 7 30.658 21.433 19.414 0.27 60.00 C 1 +ATOM 128 H5 MAN 7 30.051 20.531 19.500 0.00 0.00 H 3 +ATOM 129 C6 MAN 7 30.371 22.457 20.481 0.26 60.00 C 1 +ATOM 130 H62 MAN 7 30.938 22.313 21.401 0.00 0.00 H 3 +ATOM 131 H61 MAN 7 30.648 23.455 20.140 0.00 0.00 H 3 +ATOM 132 O6 MAN 7 28.967 22.521 20.778 -0.68 80.00 O 1 +ATOM 133 H6O MAN 7 28.763 23.172 21.454 0.42 20.00 H 1 +ATOM 134 O5 MAN 7 30.369 22.112 18.123 -0.50 70.00 O 3 +ATOM 135 O4 MAN 7 32.395 20.377 20.750 -0.73 30.00 O 1 +ATOM 136 H4O MAN 7 33.242 19.925 20.740 0.43 80.00 H 1 +ATOM 137 O3 MAN 7 33.671 19.320 18.126 -0.69 60.00 O 1 +ATOM 138 H3O MAN 7 33.903 18.953 17.270 0.43 10.00 H 1 +ATOM 139 O2 MAN 7 33.098 21.933 16.810 -0.71 70.00 O 1 +ATOM 140 H2O MAN 7 33.323 22.103 15.893 0.44 60.00 H 1 +ATOM 141 C1 MAN 8 21.509 21.871 26.906 0.43 30.00 C 1 +ATOM 142 H1 MAN 8 20.741 22.314 26.271 0.00 0.00 H 2 +ATOM 143 C2 MAN 8 22.284 22.928 27.734 0.24 50.00 C 1 +ATOM 144 H2 MAN 8 22.853 23.502 27.003 0.00 0.00 H 3 +ATOM 145 O2 MAN 8 21.373 23.799 28.366 -0.71 70.00 O 1 +ATOM 146 H2O MAN 8 21.022 24.291 27.620 0.44 60.00 H 1 +ATOM 147 C3 MAN 8 23.194 22.299 28.779 0.25 20.00 C 1 +ATOM 148 H3 MAN 8 23.939 21.875 28.106 0.00 0.00 H 3 +ATOM 149 C4 MAN 8 22.418 21.287 29.695 0.32 60.00 C 1 +ATOM 150 H4 MAN 8 21.772 21.778 30.422 0.00 0.00 H 3 +ATOM 151 C5 MAN 8 21.591 20.219 28.886 0.27 60.00 C 1 +ATOM 152 H5 MAN 8 22.295 19.473 28.518 0.00 0.00 H 3 +ATOM 153 C6 MAN 8 20.588 19.496 29.814 0.26 60.00 C 1 +ATOM 154 H62 MAN 8 19.982 18.787 29.249 0.00 0.00 H 3 +ATOM 155 H61 MAN 8 21.072 18.979 30.643 0.00 0.00 H 3 +ATOM 156 O6 MAN 8 19.654 20.527 30.495 -0.46 0.00 O 3 +ATOM 157 O5 MAN 8 20.856 20.871 27.817 -0.50 70.00 O 3 +ATOM 158 O4 MAN 8 23.408 20.587 30.494 -0.73 30.00 O 1 +ATOM 159 H4O MAN 8 23.481 20.976 31.369 0.43 80.00 H 1 +ATOM 160 O3 MAN 8 23.858 23.322 29.581 -0.45 90.00 O 3 +ATOM 161 C1 MAN 9 25.293 23.235 29.539 0.43 30.00 C 1 +ATOM 162 H1 MAN 9 25.520 22.192 29.762 0.00 0.00 H 2 +ATOM 163 C2 MAN 9 25.967 24.019 30.624 0.24 50.00 C 1 +ATOM 164 H2 MAN 9 25.514 23.755 31.580 0.00 0.00 H 3 +ATOM 165 C3 MAN 9 25.927 25.597 30.482 0.25 20.00 C 1 +ATOM 166 H3 MAN 9 24.874 25.853 30.605 0.00 0.00 H 3 +ATOM 167 C4 MAN 9 26.449 25.933 29.068 0.32 60.00 C 1 +ATOM 168 H4 MAN 9 27.517 25.718 29.106 0.00 0.00 H 3 +ATOM 169 C5 MAN 9 25.692 25.197 27.982 0.27 60.00 C 1 +ATOM 170 H5 MAN 9 24.624 25.411 28.025 0.00 0.00 H 3 +ATOM 171 C6 MAN 9 26.167 25.380 26.523 0.26 60.00 C 1 +ATOM 172 H62 MAN 9 26.121 26.448 26.309 0.00 0.00 H 3 +ATOM 173 H61 MAN 9 27.227 25.158 26.404 0.00 0.00 H 3 +ATOM 174 O6 MAN 9 25.352 24.668 25.543 -0.68 80.00 O 1 +ATOM 175 H6O MAN 9 24.570 25.217 25.451 0.42 20.00 H 1 +ATOM 176 O5 MAN 9 25.810 23.737 28.281 -0.50 70.00 O 3 +ATOM 177 O4 MAN 9 26.355 27.325 28.814 -0.73 30.00 O 1 +ATOM 178 H4O MAN 9 27.123 27.737 29.216 0.43 80.00 H 1 +ATOM 179 O3 MAN 9 26.612 26.208 31.615 -0.69 60.00 O 1 +ATOM 180 H3O MAN 9 26.466 27.143 31.454 0.43 10.00 H 1 +ATOM 181 O2 MAN 9 27.362 23.651 30.767 -0.71 70.00 O 1 +ATOM 182 H2O MAN 9 27.927 24.408 30.938 0.44 60.00 H 1 +ATOM 183 C1 MAN 10 18.700 19.991 31.506 0.43 30.00 C 1 +ATOM 184 H1 MAN 10 18.120 19.218 31.001 0.00 0.00 H 2 +ATOM 185 C2 MAN 10 17.807 21.094 32.017 0.24 50.00 C 1 +ATOM 186 H2 MAN 10 17.317 21.483 31.124 0.00 0.00 H 3 +ATOM 187 C3 MAN 10 18.637 22.135 32.784 0.25 20.00 C 1 +ATOM 188 H3 MAN 10 19.458 22.520 32.180 0.00 0.00 H 3 +ATOM 189 C4 MAN 10 19.289 21.470 34.038 0.32 60.00 C 1 +ATOM 190 H4 MAN 10 18.604 21.132 34.816 0.00 0.00 H 3 +ATOM 191 C5 MAN 10 20.240 20.343 33.524 0.27 60.00 C 1 +ATOM 192 H5 MAN 10 21.023 20.673 32.841 0.00 0.00 H 3 +ATOM 193 C6 MAN 10 20.924 19.505 34.621 0.26 60.00 C 1 +ATOM 194 H62 MAN 10 21.447 20.124 35.350 0.00 0.00 H 3 +ATOM 195 H61 MAN 10 20.072 19.121 35.183 0.00 0.00 H 3 +ATOM 196 O6 MAN 10 21.744 18.397 34.187 -0.68 80.00 O 1 +ATOM 197 H6O MAN 10 21.134 17.753 33.820 0.42 20.00 H 1 +ATOM 198 O5 MAN 10 19.493 19.396 32.662 -0.50 70.00 O 3 +ATOM 199 O4 MAN 10 20.227 22.447 34.467 -0.73 30.00 O 1 +ATOM 200 H4O MAN 10 20.107 22.903 35.304 0.43 80.00 H 1 +ATOM 201 O3 MAN 10 17.745 23.287 33.074 -0.69 60.00 O 1 +ATOM 202 H3O MAN 10 18.238 24.067 32.809 0.43 10.00 H 1 +ATOM 203 O2 MAN 10 16.736 20.428 32.798 -0.71 70.00 O 1 +ATOM 204 H2O MAN 10 16.317 21.034 33.414 0.44 60.00 H 1 END diff --git a/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster2.pdb b/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster2.pdb index d9fddb4e..329c4ce6 100644 --- a/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster2.pdb +++ b/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster2.pdb @@ -1,204 +1,204 @@ -ATOM 2 O1 NAG 2 9.500 24.586 19.535 -0.63 90.00 O 1 -ATOM 3 C1 NAG 2 10.178 23.775 20.453 0.46 80.00 C 1 -ATOM 4 H1 NAG 2 9.404 23.088 20.797 0.00 0.00 H 2 -ATOM 5 C2 NAG 2 11.350 23.187 19.595 0.24 50.00 C 1 -ATOM 6 H2 NAG 2 11.952 23.921 19.060 0.00 0.00 H 3 -ATOM 7 N2 NAG 2 10.720 22.326 18.534 -0.55 20.00 N 1 -ATOM 8 H2N NAG 2 10.227 21.482 18.787 0.23 60.00 H 4 -ATOM 9 C2N NAG 2 10.707 22.601 17.245 0.58 80.00 C 1 -ATOM 10 CME NAG 2 10.038 21.651 16.290 0.06 30.00 C 1 -ATOM 11 H3M NAG 2 9.118 22.074 15.885 0.00 0.00 H 5 -ATOM 12 H2M NAG 2 10.728 21.269 15.538 0.00 0.00 H 5 -ATOM 13 H1M NAG 2 9.763 20.783 16.889 0.00 0.00 H 5 -ATOM 14 O2N NAG 2 11.249 23.646 16.888 -0.57 90.00 O 2 -ATOM 15 C3 NAG 2 12.243 22.377 20.515 0.16 50.00 C 1 -ATOM 16 H3 NAG 2 11.690 21.597 21.038 0.00 0.00 H 3 -ATOM 17 O3 NAG 2 13.319 21.760 19.791 -0.63 0.00 O 1 -ATOM 18 H3O NAG 2 14.159 21.901 20.234 0.41 30.00 H 1 -ATOM 19 C4 NAG 2 12.877 23.214 21.634 0.32 20.00 C 1 -ATOM 20 H4 NAG 2 13.412 24.001 21.102 0.00 0.00 H 3 -ATOM 21 C5 NAG 2 11.791 23.959 22.469 0.24 60.00 C 1 -ATOM 22 H5 NAG 2 11.284 23.192 23.054 0.00 0.00 H 3 -ATOM 23 C6 NAG 2 12.460 25.022 23.366 0.32 80.00 C 1 -ATOM 24 H62 NAG 2 13.031 25.591 22.632 0.00 0.00 H 3 -ATOM 25 H61 NAG 2 13.223 24.609 24.025 0.00 0.00 H 3 -ATOM 26 O6 NAG 2 11.607 25.915 24.036 -0.68 80.00 O 1 -ATOM 27 H6O NAG 2 12.103 26.271 24.778 0.42 10.00 H 1 -ATOM 28 O5 NAG 2 10.687 24.593 21.594 -0.56 80.00 O 3 -ATOM 29 O4 NAG 2 13.774 22.380 22.552 -0.47 80.00 O 3 -ATOM 30 C1 NAG 3 15.168 22.769 22.540 0.28 70.00 C 1 -ATOM 31 H1 NAG 3 15.307 23.839 22.389 0.00 0.00 H 2 -ATOM 32 O5 NAG 3 15.677 22.127 21.280 -0.43 30.00 O 3 -ATOM 33 C5 NAG 3 17.135 22.258 20.953 0.20 80.00 C 1 -ATOM 34 H5 NAG 3 17.489 23.263 20.725 0.00 0.00 H 3 -ATOM 35 C6 NAG 3 17.428 21.316 19.752 0.28 90.00 C 1 -ATOM 36 H62 NAG 3 18.475 21.408 19.463 0.00 0.00 H 3 -ATOM 37 H61 NAG 3 16.834 21.676 18.911 0.00 0.00 H 3 -ATOM 38 O6 NAG 3 17.147 19.927 19.993 -0.68 90.00 O 1 -ATOM 39 H6O NAG 3 17.253 19.501 19.139 0.42 40.00 H 1 -ATOM 40 C4 NAG 3 17.967 21.835 22.211 0.30 20.00 C 1 -ATOM 41 H4 NAG 3 18.028 20.747 22.203 0.00 0.00 H 3 -ATOM 42 C3 NAG 3 17.452 22.338 23.559 0.18 0.00 C 1 -ATOM 43 H3 NAG 3 17.703 23.392 23.673 0.00 0.00 H 3 -ATOM 44 O3 NAG 3 18.239 21.662 24.588 -0.68 10.00 O 1 -ATOM 45 H3O NAG 3 19.098 21.599 24.164 0.42 30.00 H 1 -ATOM 46 C2 NAG 3 15.912 22.198 23.731 0.48 0.00 C 1 -ATOM 47 H2 NAG 3 15.811 21.116 23.817 0.00 0.00 H 3 -ATOM 48 N2 NAG 3 15.565 22.817 25.022 -0.72 20.00 N 1 -ATOM 49 H2N NAG 3 15.832 23.767 25.239 0.30 0.00 H 4 -ATOM 50 C2N NAG 3 14.805 22.132 25.939 0.64 80.00 C 1 -ATOM 51 O2N NAG 3 14.571 20.956 26.002 -0.57 60.00 O 2 -ATOM 52 CME NAG 3 14.225 23.148 26.969 0.03 40.00 C 1 -ATOM 53 H3M NAG 3 14.257 24.137 26.513 0.00 0.00 H 5 -ATOM 54 H2M NAG 3 13.254 22.850 27.366 0.00 0.00 H 5 -ATOM 55 H1M NAG 3 14.892 23.099 27.830 0.00 0.00 H 5 -ATOM 56 O4 NAG 3 19.288 22.335 21.851 -0.47 40.00 O 3 -ATOM 57 C1 BMA 4 20.487 21.386 22.046 0.31 40.00 C 1 -ATOM 58 H1 BMA 4 20.171 20.388 21.742 0.00 0.00 H 2 -ATOM 59 O5 BMA 4 20.845 21.342 23.476 -0.39 30.00 O 3 -ATOM 60 C5 BMA 4 21.889 20.350 23.695 0.20 60.00 C 1 -ATOM 61 H5 BMA 4 21.528 19.466 23.169 0.00 0.00 H 3 -ATOM 62 C6 BMA 4 21.950 20.060 25.238 0.27 30.00 C 1 -ATOM 63 H62 BMA 4 22.634 19.236 25.440 0.00 0.00 H 3 -ATOM 64 H61 BMA 4 20.980 19.878 25.701 0.00 0.00 H 3 -ATOM 65 O6 BMA 4 22.511 21.189 25.984 -0.45 50.00 O 3 -ATOM 66 C4 BMA 4 23.153 20.774 22.934 0.34 90.00 C 1 -ATOM 67 H4 BMA 4 23.590 21.648 23.416 0.00 0.00 H 3 -ATOM 68 O4 BMA 4 24.145 19.672 23.065 -0.74 60.00 O 1 -ATOM 69 H4O BMA 4 25.002 20.100 22.999 0.44 30.00 H 1 -ATOM 70 C3 BMA 4 22.936 21.014 21.420 0.26 30.00 C 1 -ATOM 71 H3 BMA 4 22.676 20.088 20.907 0.00 0.00 H 3 -ATOM 72 C2 BMA 4 21.680 21.925 21.270 0.24 10.00 C 1 -ATOM 73 H2 BMA 4 21.451 21.860 20.206 0.00 0.00 H 3 -ATOM 74 O2 BMA 4 21.981 23.290 21.713 -0.66 40.00 O 1 -ATOM 75 H2O BMA 4 21.398 23.892 21.244 0.43 10.00 H 1 -ATOM 76 O3 BMA 4 24.128 21.638 20.862 -0.45 60.00 O 3 -ATOM 77 C1 MAN 5 24.444 21.262 19.518 0.43 30.00 C 1 -ATOM 78 H1 MAN 5 24.484 20.188 19.336 0.00 0.00 H 2 -ATOM 79 C2 MAN 5 25.861 21.785 19.214 0.24 50.00 C 1 -ATOM 80 H2 MAN 5 26.558 21.276 19.880 0.00 0.00 H 3 -ATOM 81 C3 MAN 5 25.913 23.326 19.211 0.25 20.00 C 1 -ATOM 82 H3 MAN 5 25.616 23.705 20.188 0.00 0.00 H 3 -ATOM 83 C4 MAN 5 24.969 23.843 18.137 0.32 60.00 C 1 -ATOM 84 H4 MAN 5 25.310 23.442 17.183 0.00 0.00 H 3 -ATOM 85 C5 MAN 5 23.490 23.315 18.391 0.27 60.00 C 1 -ATOM 86 H5 MAN 5 23.038 23.864 19.217 0.00 0.00 H 3 -ATOM 87 C6 MAN 5 22.425 23.559 17.327 0.26 60.00 C 1 -ATOM 88 H62 MAN 5 21.534 23.053 17.699 0.00 0.00 H 3 -ATOM 89 H61 MAN 5 22.198 24.625 17.314 0.00 0.00 H 3 -ATOM 90 O6 MAN 5 22.902 23.153 16.037 -0.68 80.00 O 1 -ATOM 91 H6O MAN 5 23.195 22.245 16.143 0.42 20.00 H 1 -ATOM 92 O5 MAN 5 23.524 21.829 18.612 -0.50 70.00 O 3 -ATOM 93 O4 MAN 5 25.019 25.224 18.141 -0.73 30.00 O 1 -ATOM 94 H4O MAN 5 25.940 25.494 18.186 0.43 80.00 H 1 -ATOM 95 O3 MAN 5 27.319 23.750 18.961 -0.69 60.00 O 1 -ATOM 96 H3O MAN 5 27.937 23.490 19.647 0.43 10.00 H 1 -ATOM 97 O2 MAN 5 26.235 21.283 17.856 -0.46 50.00 O 3 -ATOM 98 C1 MAN 6 27.562 20.627 17.806 0.43 30.00 C 1 -ATOM 99 H1 MAN 6 28.278 21.078 18.494 0.00 0.00 H 2 -ATOM 100 C2 MAN 6 28.302 20.755 16.450 0.24 50.00 C 1 -ATOM 101 H2 MAN 6 28.258 21.801 16.148 0.00 0.00 H 3 -ATOM 102 C3 MAN 6 27.526 19.987 15.362 0.25 20.00 C 1 -ATOM 103 H3 MAN 6 26.557 20.480 15.284 0.00 0.00 H 3 -ATOM 104 C4 MAN 6 27.364 18.517 15.735 0.32 60.00 C 1 -ATOM 105 H4 MAN 6 28.244 17.876 15.678 0.00 0.00 H 3 -ATOM 106 C5 MAN 6 26.782 18.270 17.153 0.27 60.00 C 1 -ATOM 107 H5 MAN 6 25.718 18.507 17.176 0.00 0.00 H 3 -ATOM 108 C6 MAN 6 26.989 16.809 17.501 0.26 60.00 C 1 -ATOM 109 H62 MAN 6 26.491 16.643 18.457 0.00 0.00 H 3 -ATOM 110 H61 MAN 6 26.551 16.106 16.793 0.00 0.00 H 3 -ATOM 111 O6 MAN 6 28.431 16.557 17.678 -0.68 80.00 O 1 -ATOM 112 H6O MAN 6 28.558 15.636 17.918 0.42 20.00 H 1 -ATOM 113 O5 MAN 6 27.359 19.212 18.118 -0.50 70.00 O 3 -ATOM 114 O4 MAN 6 26.398 17.873 14.836 -0.73 30.00 O 1 -ATOM 115 H4O MAN 6 26.735 17.024 14.539 0.43 80.00 H 1 -ATOM 116 O3 MAN 6 28.074 20.217 13.961 -0.69 60.00 O 1 -ATOM 117 H3O MAN 6 27.998 21.147 13.735 0.43 10.00 H 1 -ATOM 118 O2 MAN 6 29.698 20.331 16.616 -0.46 50.00 O 3 -ATOM 119 C1 MAN 7 30.714 21.373 16.802 0.43 30.00 C 1 -ATOM 120 H1 MAN 7 30.696 22.048 15.947 0.00 0.00 H 2 -ATOM 121 C2 MAN 7 32.176 20.786 16.835 0.24 50.00 C 1 -ATOM 122 H2 MAN 7 32.402 20.229 15.925 0.00 0.00 H 3 -ATOM 123 C3 MAN 7 32.340 20.003 18.159 0.25 20.00 C 1 -ATOM 124 H3 MAN 7 31.593 19.225 18.315 0.00 0.00 H 3 -ATOM 125 C4 MAN 7 32.197 20.963 19.395 0.32 60.00 C 1 -ATOM 126 H4 MAN 7 32.713 21.920 19.321 0.00 0.00 H 3 -ATOM 127 C5 MAN 7 30.658 21.433 19.414 0.27 60.00 C 1 -ATOM 128 H5 MAN 7 30.051 20.531 19.500 0.00 0.00 H 3 -ATOM 129 C6 MAN 7 30.371 22.457 20.481 0.26 60.00 C 1 -ATOM 130 H62 MAN 7 30.938 22.313 21.401 0.00 0.00 H 3 -ATOM 131 H61 MAN 7 30.648 23.455 20.140 0.00 0.00 H 3 -ATOM 132 O6 MAN 7 28.967 22.521 20.778 -0.68 80.00 O 1 -ATOM 133 H6O MAN 7 28.763 23.172 21.454 0.42 20.00 H 1 -ATOM 134 O5 MAN 7 30.369 22.112 18.123 -0.50 70.00 O 3 -ATOM 135 O4 MAN 7 32.395 20.377 20.750 -0.73 30.00 O 1 -ATOM 136 H4O MAN 7 33.242 19.925 20.740 0.43 80.00 H 1 -ATOM 137 O3 MAN 7 33.671 19.320 18.126 -0.69 60.00 O 1 -ATOM 138 H3O MAN 7 33.903 18.953 17.270 0.43 10.00 H 1 -ATOM 139 O2 MAN 7 33.098 21.933 16.810 -0.71 70.00 O 1 -ATOM 140 H2O MAN 7 33.323 22.103 15.893 0.44 60.00 H 1 -ATOM 141 C1 MAN 8 21.509 21.871 26.906 0.43 30.00 C 1 -ATOM 142 H1 MAN 8 20.741 22.314 26.271 0.00 0.00 H 2 -ATOM 143 C2 MAN 8 22.284 22.928 27.734 0.24 50.00 C 1 -ATOM 144 H2 MAN 8 22.853 23.502 27.003 0.00 0.00 H 3 -ATOM 145 O2 MAN 8 21.373 23.799 28.366 -0.71 70.00 O 1 -ATOM 146 H2O MAN 8 21.022 24.291 27.620 0.44 60.00 H 1 -ATOM 147 C3 MAN 8 23.194 22.299 28.779 0.25 20.00 C 1 -ATOM 148 H3 MAN 8 23.939 21.875 28.106 0.00 0.00 H 3 -ATOM 149 C4 MAN 8 22.418 21.287 29.695 0.32 60.00 C 1 -ATOM 150 H4 MAN 8 21.772 21.778 30.422 0.00 0.00 H 3 -ATOM 151 C5 MAN 8 21.591 20.219 28.886 0.27 60.00 C 1 -ATOM 152 H5 MAN 8 22.295 19.473 28.518 0.00 0.00 H 3 -ATOM 153 C6 MAN 8 20.588 19.496 29.814 0.26 60.00 C 1 -ATOM 154 H62 MAN 8 19.982 18.787 29.249 0.00 0.00 H 3 -ATOM 155 H61 MAN 8 21.072 18.979 30.643 0.00 0.00 H 3 -ATOM 156 O6 MAN 8 19.654 20.527 30.495 -0.46 0.00 O 3 -ATOM 157 O5 MAN 8 20.856 20.871 27.817 -0.50 70.00 O 3 -ATOM 158 O4 MAN 8 23.408 20.587 30.494 -0.73 30.00 O 1 -ATOM 159 H4O MAN 8 23.481 20.976 31.369 0.43 80.00 H 1 -ATOM 160 O3 MAN 8 23.858 23.322 29.581 -0.45 90.00 O 3 -ATOM 161 C1 MAN 9 25.293 23.235 29.539 0.43 30.00 C 1 -ATOM 162 H1 MAN 9 25.520 22.192 29.762 0.00 0.00 H 2 -ATOM 163 C2 MAN 9 25.967 24.019 30.624 0.24 50.00 C 1 -ATOM 164 H2 MAN 9 25.514 23.755 31.580 0.00 0.00 H 3 -ATOM 165 C3 MAN 9 25.927 25.597 30.482 0.25 20.00 C 1 -ATOM 166 H3 MAN 9 24.874 25.853 30.605 0.00 0.00 H 3 -ATOM 167 C4 MAN 9 26.449 25.933 29.068 0.32 60.00 C 1 -ATOM 168 H4 MAN 9 27.517 25.718 29.106 0.00 0.00 H 3 -ATOM 169 C5 MAN 9 25.692 25.197 27.982 0.27 60.00 C 1 -ATOM 170 H5 MAN 9 24.624 25.411 28.025 0.00 0.00 H 3 -ATOM 171 C6 MAN 9 26.167 25.380 26.523 0.26 60.00 C 1 -ATOM 172 H62 MAN 9 26.121 26.448 26.309 0.00 0.00 H 3 -ATOM 173 H61 MAN 9 27.227 25.158 26.404 0.00 0.00 H 3 -ATOM 174 O6 MAN 9 25.352 24.668 25.543 -0.68 80.00 O 1 -ATOM 175 H6O MAN 9 24.570 25.217 25.451 0.42 20.00 H 1 -ATOM 176 O5 MAN 9 25.810 23.737 28.281 -0.50 70.00 O 3 -ATOM 177 O4 MAN 9 26.355 27.325 28.814 -0.73 30.00 O 1 -ATOM 178 H4O MAN 9 27.123 27.737 29.216 0.43 80.00 H 1 -ATOM 179 O3 MAN 9 26.612 26.208 31.615 -0.69 60.00 O 1 -ATOM 180 H3O MAN 9 26.466 27.143 31.454 0.43 10.00 H 1 -ATOM 181 O2 MAN 9 27.362 23.651 30.767 -0.71 70.00 O 1 -ATOM 182 H2O MAN 9 27.927 24.408 30.938 0.44 60.00 H 1 -ATOM 183 C1 MAN 10 18.700 19.991 31.506 0.43 30.00 C 1 -ATOM 184 H1 MAN 10 18.120 19.218 31.001 0.00 0.00 H 2 -ATOM 185 C2 MAN 10 17.807 21.094 32.017 0.24 50.00 C 1 -ATOM 186 H2 MAN 10 17.317 21.483 31.124 0.00 0.00 H 3 -ATOM 187 C3 MAN 10 18.637 22.135 32.784 0.25 20.00 C 1 -ATOM 188 H3 MAN 10 19.458 22.520 32.180 0.00 0.00 H 3 -ATOM 189 C4 MAN 10 19.289 21.470 34.038 0.32 60.00 C 1 -ATOM 190 H4 MAN 10 18.604 21.132 34.816 0.00 0.00 H 3 -ATOM 191 C5 MAN 10 20.240 20.343 33.524 0.27 60.00 C 1 -ATOM 192 H5 MAN 10 21.023 20.673 32.841 0.00 0.00 H 3 -ATOM 193 C6 MAN 10 20.924 19.505 34.621 0.26 60.00 C 1 -ATOM 194 H62 MAN 10 21.447 20.124 35.350 0.00 0.00 H 3 -ATOM 195 H61 MAN 10 20.072 19.121 35.183 0.00 0.00 H 3 -ATOM 196 O6 MAN 10 21.744 18.397 34.187 -0.68 80.00 O 1 -ATOM 197 H6O MAN 10 21.134 17.753 33.820 0.42 20.00 H 1 -ATOM 198 O5 MAN 10 19.493 19.396 32.662 -0.50 70.00 O 3 -ATOM 199 O4 MAN 10 20.227 22.447 34.467 -0.73 30.00 O 1 -ATOM 200 H4O MAN 10 20.107 22.903 35.304 0.43 80.00 H 1 -ATOM 201 O3 MAN 10 17.745 23.287 33.074 -0.69 60.00 O 1 -ATOM 202 H3O MAN 10 18.238 24.067 32.809 0.43 10.00 H 1 -ATOM 203 O2 MAN 10 16.736 20.428 32.798 -0.71 70.00 O 1 -ATOM 204 H2O MAN 10 16.317 21.034 33.414 0.44 60.00 H 1 +ATOM 2 O1 NAG 2 32.911 18.958 17.514 -0.63 90.00 O 1 +ATOM 3 C1 NAG 2 32.029 19.428 18.494 0.46 80.00 C 1 +ATOM 4 H1 NAG 2 32.652 19.932 19.233 0.00 0.00 H 2 +ATOM 5 C2 NAG 2 30.946 20.374 17.945 0.24 50.00 C 1 +ATOM 6 H2 NAG 2 30.362 19.797 17.228 0.00 0.00 H 3 +ATOM 7 N2 NAG 2 31.489 21.588 17.243 -0.55 20.00 N 1 +ATOM 8 H2N NAG 2 32.306 21.993 17.678 0.23 60.00 H 4 +ATOM 9 C2N NAG 2 31.121 22.167 16.161 0.58 80.00 C 1 +ATOM 10 CME NAG 2 31.842 23.412 15.674 0.06 30.00 C 1 +ATOM 11 H3M NAG 2 31.621 24.298 16.268 0.00 0.00 H 5 +ATOM 12 H2M NAG 2 32.918 23.333 15.833 0.00 0.00 H 5 +ATOM 13 H1M NAG 2 31.692 23.671 14.626 0.00 0.00 H 5 +ATOM 14 O2N NAG 2 30.174 21.644 15.522 -0.57 90.00 O 2 +ATOM 15 C3 NAG 2 29.925 20.812 19.045 0.16 50.00 C 1 +ATOM 16 H3 NAG 2 30.448 21.273 19.883 0.00 0.00 H 3 +ATOM 17 O3 NAG 2 28.859 21.763 18.572 -0.63 0.00 O 1 +ATOM 18 H3O NAG 2 28.171 21.859 19.235 0.41 30.00 H 1 +ATOM 19 C4 NAG 2 29.297 19.586 19.676 0.32 20.00 C 1 +ATOM 20 H4 NAG 2 28.749 18.989 18.947 0.00 0.00 H 3 +ATOM 21 C5 NAG 2 30.413 18.633 20.259 0.24 60.00 C 1 +ATOM 22 H5 NAG 2 30.994 19.197 20.988 0.00 0.00 H 3 +ATOM 23 C6 NAG 2 29.778 17.413 20.898 0.32 80.00 C 1 +ATOM 24 H62 NAG 2 29.435 17.617 21.913 0.00 0.00 H 3 +ATOM 25 H61 NAG 2 30.465 16.576 21.020 0.00 0.00 H 3 +ATOM 26 O6 NAG 2 28.713 16.785 20.236 -0.68 80.00 O 1 +ATOM 27 H6O NAG 2 29.160 16.166 19.655 0.42 10.00 H 1 +ATOM 28 O5 NAG 2 31.411 18.237 19.201 -0.56 80.00 O 3 +ATOM 29 O4 NAG 2 28.466 19.995 20.887 -0.47 80.00 O 3 +ATOM 30 C1 NAG 3 27.010 20.183 20.726 0.28 70.00 C 1 +ATOM 31 H1 NAG 3 26.755 19.378 20.037 0.00 0.00 H 2 +ATOM 32 O5 NAG 3 26.754 21.484 20.160 -0.43 30.00 O 3 +ATOM 33 C5 NAG 3 25.339 21.771 19.934 0.20 80.00 C 1 +ATOM 34 H5 NAG 3 24.904 21.170 19.135 0.00 0.00 H 3 +ATOM 35 C6 NAG 3 25.273 23.158 19.237 0.28 90.00 C 1 +ATOM 36 H62 NAG 3 24.396 23.355 18.620 0.00 0.00 H 3 +ATOM 37 H61 NAG 3 26.099 23.265 18.534 0.00 0.00 H 3 +ATOM 38 O6 NAG 3 25.363 24.271 20.164 -0.68 90.00 O 1 +ATOM 39 H6O NAG 3 25.108 25.087 19.727 0.42 40.00 H 1 +ATOM 40 C4 NAG 3 24.518 21.719 21.212 0.30 20.00 C 1 +ATOM 41 H4 NAG 3 24.807 22.515 21.898 0.00 0.00 H 3 +ATOM 42 C3 NAG 3 24.684 20.313 21.847 0.18 0.00 C 1 +ATOM 43 H3 NAG 3 24.125 19.575 21.271 0.00 0.00 H 3 +ATOM 44 O3 NAG 3 23.952 20.350 23.114 -0.68 10.00 O 1 +ATOM 45 H3O NAG 3 23.023 20.451 22.896 0.42 30.00 H 1 +ATOM 46 C2 NAG 3 26.190 19.953 22.041 0.48 0.00 C 1 +ATOM 47 H2 NAG 3 26.529 20.629 22.826 0.00 0.00 H 3 +ATOM 48 N2 NAG 3 26.361 18.527 22.583 -0.72 20.00 N 1 +ATOM 49 H2N NAG 3 25.956 17.798 22.013 0.30 0.00 H 4 +ATOM 50 C2N NAG 3 27.194 18.264 23.651 0.64 80.00 C 1 +ATOM 51 O2N NAG 3 27.872 19.160 24.154 -0.57 60.00 O 2 +ATOM 52 CME NAG 3 27.208 16.768 24.171 0.03 40.00 C 1 +ATOM 53 H3M NAG 3 26.258 16.236 24.222 0.00 0.00 H 5 +ATOM 54 H2M NAG 3 27.788 16.197 23.446 0.00 0.00 H 5 +ATOM 55 H1M NAG 3 27.568 16.686 25.196 0.00 0.00 H 5 +ATOM 56 O4 NAG 3 23.072 21.911 20.871 -0.47 40.00 O 3 +ATOM 57 C1 BMA 4 22.325 22.920 21.669 0.31 40.00 C 1 +ATOM 58 H1 BMA 4 22.822 23.822 22.024 0.00 0.00 H 2 +ATOM 59 O5 BMA 4 21.694 22.134 22.809 -0.39 30.00 O 3 +ATOM 60 C5 BMA 4 20.901 23.041 23.729 0.20 60.00 C 1 +ATOM 61 H5 BMA 4 21.493 23.899 24.048 0.00 0.00 H 3 +ATOM 62 C6 BMA 4 20.606 22.280 25.000 0.27 30.00 C 1 +ATOM 63 H62 BMA 4 19.888 21.480 24.819 0.00 0.00 H 3 +ATOM 64 H61 BMA 4 20.012 22.819 25.738 0.00 0.00 H 3 +ATOM 65 O6 BMA 4 21.856 21.801 25.661 -0.45 50.00 O 3 +ATOM 66 C4 BMA 4 19.701 23.574 23.011 0.34 90.00 C 1 +ATOM 67 H4 BMA 4 19.029 22.773 22.701 0.00 0.00 H 3 +ATOM 68 O4 BMA 4 18.868 24.352 23.894 -0.74 60.00 O 1 +ATOM 69 H4O BMA 4 17.996 23.995 23.713 0.44 30.00 H 1 +ATOM 70 C3 BMA 4 20.213 24.354 21.768 0.26 30.00 C 1 +ATOM 71 H3 BMA 4 20.774 25.234 22.081 0.00 0.00 H 3 +ATOM 72 C2 BMA 4 21.136 23.492 20.857 0.24 10.00 C 1 +ATOM 73 H2 BMA 4 21.484 24.105 20.025 0.00 0.00 H 3 +ATOM 74 O2 BMA 4 20.348 22.385 20.174 -0.66 40.00 O 1 +ATOM 75 H2O BMA 4 19.894 22.731 19.403 0.43 10.00 H 1 +ATOM 76 O3 BMA 4 19.113 24.690 20.838 -0.45 60.00 O 3 +ATOM 77 C1 MAN 5 18.422 25.962 20.820 0.43 30.00 C 1 +ATOM 78 H1 MAN 5 18.366 26.236 21.873 0.00 0.00 H 2 +ATOM 79 C2 MAN 5 16.996 25.776 20.280 0.24 50.00 C 1 +ATOM 80 H2 MAN 5 16.544 24.951 20.831 0.00 0.00 H 3 +ATOM 81 C3 MAN 5 17.041 25.459 18.801 0.25 20.00 C 1 +ATOM 82 H3 MAN 5 17.644 24.594 18.524 0.00 0.00 H 3 +ATOM 83 C4 MAN 5 17.677 26.625 18.000 0.32 60.00 C 1 +ATOM 84 H4 MAN 5 17.042 27.497 18.152 0.00 0.00 H 3 +ATOM 85 C5 MAN 5 19.125 26.804 18.559 0.27 60.00 C 1 +ATOM 86 H5 MAN 5 19.724 25.912 18.378 0.00 0.00 H 3 +ATOM 87 C6 MAN 5 19.829 27.987 17.907 0.26 60.00 C 1 +ATOM 88 H62 MAN 5 19.194 28.871 17.843 0.00 0.00 H 3 +ATOM 89 H61 MAN 5 20.650 28.289 18.558 0.00 0.00 H 3 +ATOM 90 O6 MAN 5 20.362 27.657 16.597 -0.68 80.00 O 1 +ATOM 91 H6O MAN 5 21.240 28.042 16.547 0.42 20.00 H 1 +ATOM 92 O5 MAN 5 19.088 26.985 20.020 -0.50 70.00 O 3 +ATOM 93 O4 MAN 5 17.888 26.337 16.571 -0.73 30.00 O 1 +ATOM 94 H4O MAN 5 18.274 27.137 16.208 0.43 80.00 H 1 +ATOM 95 O3 MAN 5 15.696 25.203 18.243 -0.69 60.00 O 1 +ATOM 96 H3O MAN 5 15.814 25.002 17.312 0.43 10.00 H 1 +ATOM 97 O2 MAN 5 16.104 26.972 20.573 -0.46 50.00 O 3 +ATOM 98 C1 MAN 6 15.529 27.050 21.876 0.43 30.00 C 1 +ATOM 99 H1 MAN 6 14.900 26.187 22.094 0.00 0.00 H 2 +ATOM 100 C2 MAN 6 14.637 28.354 22.008 0.24 50.00 C 1 +ATOM 101 H2 MAN 6 14.070 28.444 21.081 0.00 0.00 H 3 +ATOM 102 C3 MAN 6 15.542 29.607 22.119 0.25 20.00 C 1 +ATOM 103 H3 MAN 6 16.155 29.637 21.218 0.00 0.00 H 3 +ATOM 104 C4 MAN 6 16.544 29.535 23.276 0.32 60.00 C 1 +ATOM 105 H4 MAN 6 15.994 29.475 24.215 0.00 0.00 H 3 +ATOM 106 C5 MAN 6 17.463 28.304 23.077 0.27 60.00 C 1 +ATOM 107 H5 MAN 6 17.998 28.405 22.132 0.00 0.00 H 3 +ATOM 108 C6 MAN 6 18.613 28.137 24.145 0.26 60.00 C 1 +ATOM 109 H62 MAN 6 19.366 28.922 24.075 0.00 0.00 H 3 +ATOM 110 H61 MAN 6 18.187 28.165 25.148 0.00 0.00 H 3 +ATOM 111 O6 MAN 6 19.366 26.994 23.925 -0.68 80.00 O 1 +ATOM 112 H6O MAN 6 18.811 26.217 23.825 0.42 20.00 H 1 +ATOM 113 O5 MAN 6 16.639 27.093 22.903 -0.50 70.00 O 3 +ATOM 114 O4 MAN 6 17.439 30.705 23.235 -0.73 30.00 O 1 +ATOM 115 H4O MAN 6 17.907 30.669 22.398 0.43 80.00 H 1 +ATOM 116 O3 MAN 6 14.733 30.826 22.061 -0.69 60.00 O 1 +ATOM 117 H3O MAN 6 15.337 31.481 21.703 0.43 10.00 H 1 +ATOM 118 O2 MAN 6 13.716 28.226 23.167 -0.46 50.00 O 3 +ATOM 119 C1 MAN 7 12.388 27.732 22.844 0.43 30.00 C 1 +ATOM 120 H1 MAN 7 12.018 28.247 21.957 0.00 0.00 H 2 +ATOM 121 C2 MAN 7 11.337 27.984 23.983 0.24 50.00 C 1 +ATOM 122 H2 MAN 7 11.272 29.027 24.290 0.00 0.00 H 3 +ATOM 123 C3 MAN 7 11.604 27.012 25.159 0.25 20.00 C 1 +ATOM 124 H3 MAN 7 12.586 27.301 25.532 0.00 0.00 H 3 +ATOM 125 C4 MAN 7 11.592 25.499 24.691 0.32 60.00 C 1 +ATOM 126 H4 MAN 7 10.630 25.163 24.304 0.00 0.00 H 3 +ATOM 127 C5 MAN 7 12.576 25.252 23.608 0.27 60.00 C 1 +ATOM 128 H5 MAN 7 13.597 25.328 23.982 0.00 0.00 H 3 +ATOM 129 C6 MAN 7 12.535 23.886 22.817 0.26 60.00 C 1 +ATOM 130 H62 MAN 7 12.365 23.091 23.543 0.00 0.00 H 3 +ATOM 131 H61 MAN 7 11.658 23.847 22.170 0.00 0.00 H 3 +ATOM 132 O6 MAN 7 13.806 23.691 22.154 -0.68 80.00 O 1 +ATOM 133 H6O MAN 7 13.603 23.503 21.235 0.42 20.00 H 1 +ATOM 134 O5 MAN 7 12.465 26.296 22.554 -0.50 70.00 O 3 +ATOM 135 O4 MAN 7 11.790 24.553 25.798 -0.73 30.00 O 1 +ATOM 136 H4O MAN 7 10.975 24.681 26.289 0.43 80.00 H 1 +ATOM 137 O3 MAN 7 10.615 27.205 26.163 -0.69 60.00 O 1 +ATOM 138 H3O MAN 7 9.764 26.856 25.889 0.43 10.00 H 1 +ATOM 139 O2 MAN 7 10.077 27.526 23.314 -0.71 70.00 O 1 +ATOM 140 H2O MAN 7 9.786 28.266 22.777 0.44 60.00 H 1 +ATOM 141 C1 MAN 8 21.610 21.121 26.918 0.43 30.00 C 1 +ATOM 142 H1 MAN 8 21.026 21.782 27.558 0.00 0.00 H 2 +ATOM 143 C2 MAN 8 22.915 20.771 27.638 0.24 50.00 C 1 +ATOM 144 H2 MAN 8 23.486 21.697 27.707 0.00 0.00 H 3 +ATOM 145 O2 MAN 8 22.743 20.310 29.059 -0.71 70.00 O 1 +ATOM 146 H2O MAN 8 22.547 21.078 29.601 0.44 60.00 H 1 +ATOM 147 C3 MAN 8 23.736 19.616 26.941 0.25 20.00 C 1 +ATOM 148 H3 MAN 8 24.160 20.008 26.017 0.00 0.00 H 3 +ATOM 149 C4 MAN 8 22.899 18.302 26.637 0.32 60.00 C 1 +ATOM 150 H4 MAN 8 22.772 17.756 27.571 0.00 0.00 H 3 +ATOM 151 C5 MAN 8 21.548 18.657 25.991 0.27 60.00 C 1 +ATOM 152 H5 MAN 8 21.723 18.843 24.931 0.00 0.00 H 3 +ATOM 153 C6 MAN 8 20.550 17.487 25.943 0.26 60.00 C 1 +ATOM 154 H62 MAN 8 19.672 17.686 25.328 0.00 0.00 H 3 +ATOM 155 H61 MAN 8 21.077 16.689 25.420 0.00 0.00 H 3 +ATOM 156 O6 MAN 8 20.086 17.101 27.317 -0.46 0.00 O 3 +ATOM 157 O5 MAN 8 20.865 19.840 26.615 -0.50 70.00 O 3 +ATOM 158 O4 MAN 8 23.603 17.502 25.711 -0.73 30.00 O 1 +ATOM 159 H4O MAN 8 23.457 16.588 25.964 0.43 80.00 H 1 +ATOM 160 O3 MAN 8 24.918 19.346 27.789 -0.45 90.00 O 3 +ATOM 161 C1 MAN 9 26.198 19.813 27.512 0.43 30.00 C 1 +ATOM 162 H1 MAN 9 26.483 19.725 26.464 0.00 0.00 H 2 +ATOM 163 C2 MAN 9 27.262 18.944 28.203 0.24 50.00 C 1 +ATOM 164 H2 MAN 9 27.016 17.940 27.858 0.00 0.00 H 3 +ATOM 165 C3 MAN 9 27.104 19.100 29.739 0.25 20.00 C 1 +ATOM 166 H3 MAN 9 26.105 18.794 30.050 0.00 0.00 H 3 +ATOM 167 C4 MAN 9 27.246 20.625 30.019 0.32 60.00 C 1 +ATOM 168 H4 MAN 9 28.209 21.018 29.693 0.00 0.00 H 3 +ATOM 169 C5 MAN 9 26.178 21.533 29.340 0.27 60.00 C 1 +ATOM 170 H5 MAN 9 25.174 21.348 29.722 0.00 0.00 H 3 +ATOM 171 C6 MAN 9 26.254 23.062 29.494 0.26 60.00 C 1 +ATOM 172 H62 MAN 9 25.633 23.524 28.726 0.00 0.00 H 3 +ATOM 173 H61 MAN 9 25.931 23.356 30.492 0.00 0.00 H 3 +ATOM 174 O6 MAN 9 27.556 23.586 29.306 -0.68 80.00 O 1 +ATOM 175 H6O MAN 9 27.467 24.463 28.925 0.42 20.00 H 1 +ATOM 176 O5 MAN 9 26.293 21.245 27.931 -0.50 70.00 O 3 +ATOM 177 O4 MAN 9 27.199 20.763 31.459 -0.73 30.00 O 1 +ATOM 178 H4O MAN 9 27.698 21.555 31.669 0.43 80.00 H 1 +ATOM 179 O3 MAN 9 28.099 18.285 30.453 -0.69 60.00 O 1 +ATOM 180 H3O MAN 9 27.810 18.181 31.363 0.43 10.00 H 1 +ATOM 181 O2 MAN 9 28.571 19.322 27.677 -0.71 70.00 O 1 +ATOM 182 H2O MAN 9 29.046 18.490 27.616 0.44 60.00 H 1 +ATOM 183 C1 MAN 10 18.936 16.250 27.400 0.43 30.00 C 1 +ATOM 184 H1 MAN 10 18.013 16.619 26.953 0.00 0.00 H 2 +ATOM 185 C2 MAN 10 18.609 16.094 28.971 0.24 50.00 C 1 +ATOM 186 H2 MAN 10 18.409 17.084 29.381 0.00 0.00 H 3 +ATOM 187 C3 MAN 10 19.856 15.282 29.554 0.25 20.00 C 1 +ATOM 188 H3 MAN 10 20.703 15.966 29.600 0.00 0.00 H 3 +ATOM 189 C4 MAN 10 20.091 13.973 28.775 0.32 60.00 C 1 +ATOM 190 H4 MAN 10 19.307 13.237 28.954 0.00 0.00 H 3 +ATOM 191 C5 MAN 10 20.348 14.194 27.272 0.27 60.00 C 1 +ATOM 192 H5 MAN 10 21.226 14.839 27.260 0.00 0.00 H 3 +ATOM 193 C6 MAN 10 20.663 12.977 26.383 0.26 60.00 C 1 +ATOM 194 H62 MAN 10 20.816 13.323 25.361 0.00 0.00 H 3 +ATOM 195 H61 MAN 10 21.623 12.510 26.602 0.00 0.00 H 3 +ATOM 196 O6 MAN 10 19.576 12.013 26.366 -0.68 80.00 O 1 +ATOM 197 H6O MAN 10 19.851 11.162 26.018 0.42 20.00 H 1 +ATOM 198 O5 MAN 10 19.264 14.932 26.726 -0.50 70.00 O 3 +ATOM 199 O4 MAN 10 21.294 13.375 29.339 -0.73 30.00 O 1 +ATOM 200 H4O MAN 10 20.906 12.723 29.928 0.43 80.00 H 1 +ATOM 201 O3 MAN 10 19.570 14.972 30.981 -0.69 60.00 O 1 +ATOM 202 H3O MAN 10 19.410 15.794 31.450 0.43 10.00 H 1 +ATOM 203 O2 MAN 10 17.384 15.309 29.016 -0.71 70.00 O 1 +ATOM 204 H2O MAN 10 16.917 15.703 29.756 0.44 60.00 H 1 END diff --git a/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster3.pdb b/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster3.pdb index 329c4ce6..ef77c489 100644 --- a/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster3.pdb +++ b/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster3.pdb @@ -1,204 +1,204 @@ -ATOM 2 O1 NAG 2 32.911 18.958 17.514 -0.63 90.00 O 1 -ATOM 3 C1 NAG 2 32.029 19.428 18.494 0.46 80.00 C 1 -ATOM 4 H1 NAG 2 32.652 19.932 19.233 0.00 0.00 H 2 -ATOM 5 C2 NAG 2 30.946 20.374 17.945 0.24 50.00 C 1 -ATOM 6 H2 NAG 2 30.362 19.797 17.228 0.00 0.00 H 3 -ATOM 7 N2 NAG 2 31.489 21.588 17.243 -0.55 20.00 N 1 -ATOM 8 H2N NAG 2 32.306 21.993 17.678 0.23 60.00 H 4 -ATOM 9 C2N NAG 2 31.121 22.167 16.161 0.58 80.00 C 1 -ATOM 10 CME NAG 2 31.842 23.412 15.674 0.06 30.00 C 1 -ATOM 11 H3M NAG 2 31.621 24.298 16.268 0.00 0.00 H 5 -ATOM 12 H2M NAG 2 32.918 23.333 15.833 0.00 0.00 H 5 -ATOM 13 H1M NAG 2 31.692 23.671 14.626 0.00 0.00 H 5 -ATOM 14 O2N NAG 2 30.174 21.644 15.522 -0.57 90.00 O 2 -ATOM 15 C3 NAG 2 29.925 20.812 19.045 0.16 50.00 C 1 -ATOM 16 H3 NAG 2 30.448 21.273 19.883 0.00 0.00 H 3 -ATOM 17 O3 NAG 2 28.859 21.763 18.572 -0.63 0.00 O 1 -ATOM 18 H3O NAG 2 28.171 21.859 19.235 0.41 30.00 H 1 -ATOM 19 C4 NAG 2 29.297 19.586 19.676 0.32 20.00 C 1 -ATOM 20 H4 NAG 2 28.749 18.989 18.947 0.00 0.00 H 3 -ATOM 21 C5 NAG 2 30.413 18.633 20.259 0.24 60.00 C 1 -ATOM 22 H5 NAG 2 30.994 19.197 20.988 0.00 0.00 H 3 -ATOM 23 C6 NAG 2 29.778 17.413 20.898 0.32 80.00 C 1 -ATOM 24 H62 NAG 2 29.435 17.617 21.913 0.00 0.00 H 3 -ATOM 25 H61 NAG 2 30.465 16.576 21.020 0.00 0.00 H 3 -ATOM 26 O6 NAG 2 28.713 16.785 20.236 -0.68 80.00 O 1 -ATOM 27 H6O NAG 2 29.160 16.166 19.655 0.42 10.00 H 1 -ATOM 28 O5 NAG 2 31.411 18.237 19.201 -0.56 80.00 O 3 -ATOM 29 O4 NAG 2 28.466 19.995 20.887 -0.47 80.00 O 3 -ATOM 30 C1 NAG 3 27.010 20.183 20.726 0.28 70.00 C 1 -ATOM 31 H1 NAG 3 26.755 19.378 20.037 0.00 0.00 H 2 -ATOM 32 O5 NAG 3 26.754 21.484 20.160 -0.43 30.00 O 3 -ATOM 33 C5 NAG 3 25.339 21.771 19.934 0.20 80.00 C 1 -ATOM 34 H5 NAG 3 24.904 21.170 19.135 0.00 0.00 H 3 -ATOM 35 C6 NAG 3 25.273 23.158 19.237 0.28 90.00 C 1 -ATOM 36 H62 NAG 3 24.396 23.355 18.620 0.00 0.00 H 3 -ATOM 37 H61 NAG 3 26.099 23.265 18.534 0.00 0.00 H 3 -ATOM 38 O6 NAG 3 25.363 24.271 20.164 -0.68 90.00 O 1 -ATOM 39 H6O NAG 3 25.108 25.087 19.727 0.42 40.00 H 1 -ATOM 40 C4 NAG 3 24.518 21.719 21.212 0.30 20.00 C 1 -ATOM 41 H4 NAG 3 24.807 22.515 21.898 0.00 0.00 H 3 -ATOM 42 C3 NAG 3 24.684 20.313 21.847 0.18 0.00 C 1 -ATOM 43 H3 NAG 3 24.125 19.575 21.271 0.00 0.00 H 3 -ATOM 44 O3 NAG 3 23.952 20.350 23.114 -0.68 10.00 O 1 -ATOM 45 H3O NAG 3 23.023 20.451 22.896 0.42 30.00 H 1 -ATOM 46 C2 NAG 3 26.190 19.953 22.041 0.48 0.00 C 1 -ATOM 47 H2 NAG 3 26.529 20.629 22.826 0.00 0.00 H 3 -ATOM 48 N2 NAG 3 26.361 18.527 22.583 -0.72 20.00 N 1 -ATOM 49 H2N NAG 3 25.956 17.798 22.013 0.30 0.00 H 4 -ATOM 50 C2N NAG 3 27.194 18.264 23.651 0.64 80.00 C 1 -ATOM 51 O2N NAG 3 27.872 19.160 24.154 -0.57 60.00 O 2 -ATOM 52 CME NAG 3 27.208 16.768 24.171 0.03 40.00 C 1 -ATOM 53 H3M NAG 3 26.258 16.236 24.222 0.00 0.00 H 5 -ATOM 54 H2M NAG 3 27.788 16.197 23.446 0.00 0.00 H 5 -ATOM 55 H1M NAG 3 27.568 16.686 25.196 0.00 0.00 H 5 -ATOM 56 O4 NAG 3 23.072 21.911 20.871 -0.47 40.00 O 3 -ATOM 57 C1 BMA 4 22.325 22.920 21.669 0.31 40.00 C 1 -ATOM 58 H1 BMA 4 22.822 23.822 22.024 0.00 0.00 H 2 -ATOM 59 O5 BMA 4 21.694 22.134 22.809 -0.39 30.00 O 3 -ATOM 60 C5 BMA 4 20.901 23.041 23.729 0.20 60.00 C 1 -ATOM 61 H5 BMA 4 21.493 23.899 24.048 0.00 0.00 H 3 -ATOM 62 C6 BMA 4 20.606 22.280 25.000 0.27 30.00 C 1 -ATOM 63 H62 BMA 4 19.888 21.480 24.819 0.00 0.00 H 3 -ATOM 64 H61 BMA 4 20.012 22.819 25.738 0.00 0.00 H 3 -ATOM 65 O6 BMA 4 21.856 21.801 25.661 -0.45 50.00 O 3 -ATOM 66 C4 BMA 4 19.701 23.574 23.011 0.34 90.00 C 1 -ATOM 67 H4 BMA 4 19.029 22.773 22.701 0.00 0.00 H 3 -ATOM 68 O4 BMA 4 18.868 24.352 23.894 -0.74 60.00 O 1 -ATOM 69 H4O BMA 4 17.996 23.995 23.713 0.44 30.00 H 1 -ATOM 70 C3 BMA 4 20.213 24.354 21.768 0.26 30.00 C 1 -ATOM 71 H3 BMA 4 20.774 25.234 22.081 0.00 0.00 H 3 -ATOM 72 C2 BMA 4 21.136 23.492 20.857 0.24 10.00 C 1 -ATOM 73 H2 BMA 4 21.484 24.105 20.025 0.00 0.00 H 3 -ATOM 74 O2 BMA 4 20.348 22.385 20.174 -0.66 40.00 O 1 -ATOM 75 H2O BMA 4 19.894 22.731 19.403 0.43 10.00 H 1 -ATOM 76 O3 BMA 4 19.113 24.690 20.838 -0.45 60.00 O 3 -ATOM 77 C1 MAN 5 18.422 25.962 20.820 0.43 30.00 C 1 -ATOM 78 H1 MAN 5 18.366 26.236 21.873 0.00 0.00 H 2 -ATOM 79 C2 MAN 5 16.996 25.776 20.280 0.24 50.00 C 1 -ATOM 80 H2 MAN 5 16.544 24.951 20.831 0.00 0.00 H 3 -ATOM 81 C3 MAN 5 17.041 25.459 18.801 0.25 20.00 C 1 -ATOM 82 H3 MAN 5 17.644 24.594 18.524 0.00 0.00 H 3 -ATOM 83 C4 MAN 5 17.677 26.625 18.000 0.32 60.00 C 1 -ATOM 84 H4 MAN 5 17.042 27.497 18.152 0.00 0.00 H 3 -ATOM 85 C5 MAN 5 19.125 26.804 18.559 0.27 60.00 C 1 -ATOM 86 H5 MAN 5 19.724 25.912 18.378 0.00 0.00 H 3 -ATOM 87 C6 MAN 5 19.829 27.987 17.907 0.26 60.00 C 1 -ATOM 88 H62 MAN 5 19.194 28.871 17.843 0.00 0.00 H 3 -ATOM 89 H61 MAN 5 20.650 28.289 18.558 0.00 0.00 H 3 -ATOM 90 O6 MAN 5 20.362 27.657 16.597 -0.68 80.00 O 1 -ATOM 91 H6O MAN 5 21.240 28.042 16.547 0.42 20.00 H 1 -ATOM 92 O5 MAN 5 19.088 26.985 20.020 -0.50 70.00 O 3 -ATOM 93 O4 MAN 5 17.888 26.337 16.571 -0.73 30.00 O 1 -ATOM 94 H4O MAN 5 18.274 27.137 16.208 0.43 80.00 H 1 -ATOM 95 O3 MAN 5 15.696 25.203 18.243 -0.69 60.00 O 1 -ATOM 96 H3O MAN 5 15.814 25.002 17.312 0.43 10.00 H 1 -ATOM 97 O2 MAN 5 16.104 26.972 20.573 -0.46 50.00 O 3 -ATOM 98 C1 MAN 6 15.529 27.050 21.876 0.43 30.00 C 1 -ATOM 99 H1 MAN 6 14.900 26.187 22.094 0.00 0.00 H 2 -ATOM 100 C2 MAN 6 14.637 28.354 22.008 0.24 50.00 C 1 -ATOM 101 H2 MAN 6 14.070 28.444 21.081 0.00 0.00 H 3 -ATOM 102 C3 MAN 6 15.542 29.607 22.119 0.25 20.00 C 1 -ATOM 103 H3 MAN 6 16.155 29.637 21.218 0.00 0.00 H 3 -ATOM 104 C4 MAN 6 16.544 29.535 23.276 0.32 60.00 C 1 -ATOM 105 H4 MAN 6 15.994 29.475 24.215 0.00 0.00 H 3 -ATOM 106 C5 MAN 6 17.463 28.304 23.077 0.27 60.00 C 1 -ATOM 107 H5 MAN 6 17.998 28.405 22.132 0.00 0.00 H 3 -ATOM 108 C6 MAN 6 18.613 28.137 24.145 0.26 60.00 C 1 -ATOM 109 H62 MAN 6 19.366 28.922 24.075 0.00 0.00 H 3 -ATOM 110 H61 MAN 6 18.187 28.165 25.148 0.00 0.00 H 3 -ATOM 111 O6 MAN 6 19.366 26.994 23.925 -0.68 80.00 O 1 -ATOM 112 H6O MAN 6 18.811 26.217 23.825 0.42 20.00 H 1 -ATOM 113 O5 MAN 6 16.639 27.093 22.903 -0.50 70.00 O 3 -ATOM 114 O4 MAN 6 17.439 30.705 23.235 -0.73 30.00 O 1 -ATOM 115 H4O MAN 6 17.907 30.669 22.398 0.43 80.00 H 1 -ATOM 116 O3 MAN 6 14.733 30.826 22.061 -0.69 60.00 O 1 -ATOM 117 H3O MAN 6 15.337 31.481 21.703 0.43 10.00 H 1 -ATOM 118 O2 MAN 6 13.716 28.226 23.167 -0.46 50.00 O 3 -ATOM 119 C1 MAN 7 12.388 27.732 22.844 0.43 30.00 C 1 -ATOM 120 H1 MAN 7 12.018 28.247 21.957 0.00 0.00 H 2 -ATOM 121 C2 MAN 7 11.337 27.984 23.983 0.24 50.00 C 1 -ATOM 122 H2 MAN 7 11.272 29.027 24.290 0.00 0.00 H 3 -ATOM 123 C3 MAN 7 11.604 27.012 25.159 0.25 20.00 C 1 -ATOM 124 H3 MAN 7 12.586 27.301 25.532 0.00 0.00 H 3 -ATOM 125 C4 MAN 7 11.592 25.499 24.691 0.32 60.00 C 1 -ATOM 126 H4 MAN 7 10.630 25.163 24.304 0.00 0.00 H 3 -ATOM 127 C5 MAN 7 12.576 25.252 23.608 0.27 60.00 C 1 -ATOM 128 H5 MAN 7 13.597 25.328 23.982 0.00 0.00 H 3 -ATOM 129 C6 MAN 7 12.535 23.886 22.817 0.26 60.00 C 1 -ATOM 130 H62 MAN 7 12.365 23.091 23.543 0.00 0.00 H 3 -ATOM 131 H61 MAN 7 11.658 23.847 22.170 0.00 0.00 H 3 -ATOM 132 O6 MAN 7 13.806 23.691 22.154 -0.68 80.00 O 1 -ATOM 133 H6O MAN 7 13.603 23.503 21.235 0.42 20.00 H 1 -ATOM 134 O5 MAN 7 12.465 26.296 22.554 -0.50 70.00 O 3 -ATOM 135 O4 MAN 7 11.790 24.553 25.798 -0.73 30.00 O 1 -ATOM 136 H4O MAN 7 10.975 24.681 26.289 0.43 80.00 H 1 -ATOM 137 O3 MAN 7 10.615 27.205 26.163 -0.69 60.00 O 1 -ATOM 138 H3O MAN 7 9.764 26.856 25.889 0.43 10.00 H 1 -ATOM 139 O2 MAN 7 10.077 27.526 23.314 -0.71 70.00 O 1 -ATOM 140 H2O MAN 7 9.786 28.266 22.777 0.44 60.00 H 1 -ATOM 141 C1 MAN 8 21.610 21.121 26.918 0.43 30.00 C 1 -ATOM 142 H1 MAN 8 21.026 21.782 27.558 0.00 0.00 H 2 -ATOM 143 C2 MAN 8 22.915 20.771 27.638 0.24 50.00 C 1 -ATOM 144 H2 MAN 8 23.486 21.697 27.707 0.00 0.00 H 3 -ATOM 145 O2 MAN 8 22.743 20.310 29.059 -0.71 70.00 O 1 -ATOM 146 H2O MAN 8 22.547 21.078 29.601 0.44 60.00 H 1 -ATOM 147 C3 MAN 8 23.736 19.616 26.941 0.25 20.00 C 1 -ATOM 148 H3 MAN 8 24.160 20.008 26.017 0.00 0.00 H 3 -ATOM 149 C4 MAN 8 22.899 18.302 26.637 0.32 60.00 C 1 -ATOM 150 H4 MAN 8 22.772 17.756 27.571 0.00 0.00 H 3 -ATOM 151 C5 MAN 8 21.548 18.657 25.991 0.27 60.00 C 1 -ATOM 152 H5 MAN 8 21.723 18.843 24.931 0.00 0.00 H 3 -ATOM 153 C6 MAN 8 20.550 17.487 25.943 0.26 60.00 C 1 -ATOM 154 H62 MAN 8 19.672 17.686 25.328 0.00 0.00 H 3 -ATOM 155 H61 MAN 8 21.077 16.689 25.420 0.00 0.00 H 3 -ATOM 156 O6 MAN 8 20.086 17.101 27.317 -0.46 0.00 O 3 -ATOM 157 O5 MAN 8 20.865 19.840 26.615 -0.50 70.00 O 3 -ATOM 158 O4 MAN 8 23.603 17.502 25.711 -0.73 30.00 O 1 -ATOM 159 H4O MAN 8 23.457 16.588 25.964 0.43 80.00 H 1 -ATOM 160 O3 MAN 8 24.918 19.346 27.789 -0.45 90.00 O 3 -ATOM 161 C1 MAN 9 26.198 19.813 27.512 0.43 30.00 C 1 -ATOM 162 H1 MAN 9 26.483 19.725 26.464 0.00 0.00 H 2 -ATOM 163 C2 MAN 9 27.262 18.944 28.203 0.24 50.00 C 1 -ATOM 164 H2 MAN 9 27.016 17.940 27.858 0.00 0.00 H 3 -ATOM 165 C3 MAN 9 27.104 19.100 29.739 0.25 20.00 C 1 -ATOM 166 H3 MAN 9 26.105 18.794 30.050 0.00 0.00 H 3 -ATOM 167 C4 MAN 9 27.246 20.625 30.019 0.32 60.00 C 1 -ATOM 168 H4 MAN 9 28.209 21.018 29.693 0.00 0.00 H 3 -ATOM 169 C5 MAN 9 26.178 21.533 29.340 0.27 60.00 C 1 -ATOM 170 H5 MAN 9 25.174 21.348 29.722 0.00 0.00 H 3 -ATOM 171 C6 MAN 9 26.254 23.062 29.494 0.26 60.00 C 1 -ATOM 172 H62 MAN 9 25.633 23.524 28.726 0.00 0.00 H 3 -ATOM 173 H61 MAN 9 25.931 23.356 30.492 0.00 0.00 H 3 -ATOM 174 O6 MAN 9 27.556 23.586 29.306 -0.68 80.00 O 1 -ATOM 175 H6O MAN 9 27.467 24.463 28.925 0.42 20.00 H 1 -ATOM 176 O5 MAN 9 26.293 21.245 27.931 -0.50 70.00 O 3 -ATOM 177 O4 MAN 9 27.199 20.763 31.459 -0.73 30.00 O 1 -ATOM 178 H4O MAN 9 27.698 21.555 31.669 0.43 80.00 H 1 -ATOM 179 O3 MAN 9 28.099 18.285 30.453 -0.69 60.00 O 1 -ATOM 180 H3O MAN 9 27.810 18.181 31.363 0.43 10.00 H 1 -ATOM 181 O2 MAN 9 28.571 19.322 27.677 -0.71 70.00 O 1 -ATOM 182 H2O MAN 9 29.046 18.490 27.616 0.44 60.00 H 1 -ATOM 183 C1 MAN 10 18.936 16.250 27.400 0.43 30.00 C 1 -ATOM 184 H1 MAN 10 18.013 16.619 26.953 0.00 0.00 H 2 -ATOM 185 C2 MAN 10 18.609 16.094 28.971 0.24 50.00 C 1 -ATOM 186 H2 MAN 10 18.409 17.084 29.381 0.00 0.00 H 3 -ATOM 187 C3 MAN 10 19.856 15.282 29.554 0.25 20.00 C 1 -ATOM 188 H3 MAN 10 20.703 15.966 29.600 0.00 0.00 H 3 -ATOM 189 C4 MAN 10 20.091 13.973 28.775 0.32 60.00 C 1 -ATOM 190 H4 MAN 10 19.307 13.237 28.954 0.00 0.00 H 3 -ATOM 191 C5 MAN 10 20.348 14.194 27.272 0.27 60.00 C 1 -ATOM 192 H5 MAN 10 21.226 14.839 27.260 0.00 0.00 H 3 -ATOM 193 C6 MAN 10 20.663 12.977 26.383 0.26 60.00 C 1 -ATOM 194 H62 MAN 10 20.816 13.323 25.361 0.00 0.00 H 3 -ATOM 195 H61 MAN 10 21.623 12.510 26.602 0.00 0.00 H 3 -ATOM 196 O6 MAN 10 19.576 12.013 26.366 -0.68 80.00 O 1 -ATOM 197 H6O MAN 10 19.851 11.162 26.018 0.42 20.00 H 1 -ATOM 198 O5 MAN 10 19.264 14.932 26.726 -0.50 70.00 O 3 -ATOM 199 O4 MAN 10 21.294 13.375 29.339 -0.73 30.00 O 1 -ATOM 200 H4O MAN 10 20.906 12.723 29.928 0.43 80.00 H 1 -ATOM 201 O3 MAN 10 19.570 14.972 30.981 -0.69 60.00 O 1 -ATOM 202 H3O MAN 10 19.410 15.794 31.450 0.43 10.00 H 1 -ATOM 203 O2 MAN 10 17.384 15.309 29.016 -0.71 70.00 O 1 -ATOM 204 H2O MAN 10 16.917 15.703 29.756 0.44 60.00 H 1 +ATOM 2 O1 NAG 2 17.074 19.530 32.400 -0.63 90.00 O 1 +ATOM 3 C1 NAG 2 17.170 19.811 31.032 0.46 80.00 C 1 +ATOM 4 H1 NAG 2 18.222 19.747 30.755 0.00 0.00 H 2 +ATOM 5 C2 NAG 2 16.353 18.708 30.256 0.24 50.00 C 1 +ATOM 6 H2 NAG 2 15.343 18.849 30.639 0.00 0.00 H 3 +ATOM 7 N2 NAG 2 16.962 17.359 30.544 -0.55 20.00 N 1 +ATOM 8 H2N NAG 2 17.911 17.335 30.888 0.23 60.00 H 4 +ATOM 9 C2N NAG 2 16.213 16.218 30.461 0.58 80.00 C 1 +ATOM 10 CME NAG 2 16.965 15.005 30.854 0.06 30.00 C 1 +ATOM 11 H3M NAG 2 16.235 14.196 30.903 0.00 0.00 H 5 +ATOM 12 H2M NAG 2 17.768 14.640 30.213 0.00 0.00 H 5 +ATOM 13 H1M NAG 2 17.277 15.077 31.896 0.00 0.00 H 5 +ATOM 14 O2N NAG 2 15.013 16.195 30.095 -0.57 90.00 O 2 +ATOM 15 C3 NAG 2 16.267 18.971 28.758 0.16 50.00 C 1 +ATOM 16 H3 NAG 2 17.232 18.842 28.266 0.00 0.00 H 3 +ATOM 17 O3 NAG 2 15.379 17.978 28.082 -0.63 0.00 O 1 +ATOM 18 H3O NAG 2 15.449 17.188 28.621 0.41 30.00 H 1 +ATOM 19 C4 NAG 2 15.855 20.406 28.436 0.32 20.00 C 1 +ATOM 20 H4 NAG 2 14.769 20.342 28.507 0.00 0.00 H 3 +ATOM 21 C5 NAG 2 16.496 21.466 29.371 0.24 60.00 C 1 +ATOM 22 H5 NAG 2 17.510 21.657 29.021 0.00 0.00 H 3 +ATOM 23 C6 NAG 2 15.888 22.910 29.400 0.32 80.00 C 1 +ATOM 24 H62 NAG 2 15.684 23.179 28.364 0.00 0.00 H 3 +ATOM 25 H61 NAG 2 16.543 23.553 29.989 0.00 0.00 H 3 +ATOM 26 O6 NAG 2 14.609 22.926 29.973 -0.68 80.00 O 1 +ATOM 27 H6O NAG 2 14.812 22.435 30.773 0.42 10.00 H 1 +ATOM 28 O5 NAG 2 16.636 21.109 30.776 -0.56 80.00 O 3 +ATOM 29 O4 NAG 2 15.965 20.836 27.073 -0.47 80.00 O 3 +ATOM 30 C1 NAG 3 17.214 20.542 26.311 0.28 70.00 C 1 +ATOM 31 H1 NAG 3 17.152 19.455 26.268 0.00 0.00 H 2 +ATOM 32 O5 NAG 3 18.412 20.959 27.016 -0.43 30.00 O 3 +ATOM 33 C5 NAG 3 19.707 20.678 26.368 0.20 80.00 C 1 +ATOM 34 H5 NAG 3 19.846 19.604 26.242 0.00 0.00 H 3 +ATOM 35 C6 NAG 3 20.774 21.075 27.357 0.28 90.00 C 1 +ATOM 36 H62 NAG 3 21.733 20.643 27.071 0.00 0.00 H 3 +ATOM 37 H61 NAG 3 20.658 20.746 28.389 0.00 0.00 H 3 +ATOM 38 O6 NAG 3 21.040 22.474 27.392 -0.68 90.00 O 1 +ATOM 39 H6O NAG 3 20.334 22.860 27.916 0.42 40.00 H 1 +ATOM 40 C4 NAG 3 19.791 21.263 24.967 0.30 20.00 C 1 +ATOM 41 H4 NAG 3 19.886 22.348 24.953 0.00 0.00 H 3 +ATOM 42 C3 NAG 3 18.510 20.912 24.127 0.18 0.00 C 1 +ATOM 43 H3 NAG 3 18.591 19.879 23.790 0.00 0.00 H 3 +ATOM 44 O3 NAG 3 18.654 21.797 22.958 -0.68 10.00 O 1 +ATOM 45 H3O NAG 3 19.600 21.905 22.838 0.42 30.00 H 1 +ATOM 46 C2 NAG 3 17.147 21.109 24.847 0.48 0.00 C 1 +ATOM 47 H2 NAG 3 16.897 22.169 24.807 0.00 0.00 H 3 +ATOM 48 N2 NAG 3 15.987 20.520 24.144 -0.72 20.00 N 1 +ATOM 49 H2N NAG 3 16.139 19.648 23.658 0.30 0.00 H 4 +ATOM 50 C2N NAG 3 14.724 21.062 24.134 0.64 80.00 C 1 +ATOM 51 O2N NAG 3 14.461 22.117 24.773 -0.57 60.00 O 2 +ATOM 52 CME NAG 3 13.661 20.326 23.306 0.03 40.00 C 1 +ATOM 53 H3M NAG 3 13.572 20.871 22.366 0.00 0.00 H 5 +ATOM 54 H2M NAG 3 14.047 19.341 23.042 0.00 0.00 H 5 +ATOM 55 H1M NAG 3 12.740 20.162 23.865 0.00 0.00 H 5 +ATOM 56 O4 NAG 3 20.930 20.718 24.201 -0.47 40.00 O 3 +ATOM 57 C1 BMA 4 21.895 21.634 23.615 0.31 40.00 C 1 +ATOM 58 H1 BMA 4 21.954 22.510 24.260 0.00 0.00 H 2 +ATOM 59 O5 BMA 4 21.438 22.190 22.290 -0.39 30.00 O 3 +ATOM 60 C5 BMA 4 22.327 23.166 21.658 0.20 60.00 C 1 +ATOM 61 H5 BMA 4 22.238 24.063 22.272 0.00 0.00 H 3 +ATOM 62 C6 BMA 4 21.656 23.455 20.355 0.27 30.00 C 1 +ATOM 63 H62 BMA 4 21.381 22.604 19.732 0.00 0.00 H 3 +ATOM 64 H61 BMA 4 22.361 24.020 19.745 0.00 0.00 H 3 +ATOM 65 O6 BMA 4 20.456 24.257 20.641 -0.45 50.00 O 3 +ATOM 66 C4 BMA 4 23.770 22.611 21.623 0.34 90.00 C 1 +ATOM 67 H4 BMA 4 23.766 21.743 20.963 0.00 0.00 H 3 +ATOM 68 O4 BMA 4 24.761 23.689 21.262 -0.74 60.00 O 1 +ATOM 69 H4O BMA 4 25.609 23.288 21.060 0.44 30.00 H 1 +ATOM 70 C3 BMA 4 24.221 21.975 22.939 0.26 30.00 C 1 +ATOM 71 H3 BMA 4 24.259 22.736 23.719 0.00 0.00 H 3 +ATOM 72 C2 BMA 4 23.262 20.931 23.479 0.24 10.00 C 1 +ATOM 73 H2 BMA 4 23.564 20.557 24.457 0.00 0.00 H 3 +ATOM 74 O2 BMA 4 23.295 19.830 22.520 -0.66 40.00 O 1 +ATOM 75 H2O BMA 4 24.166 19.452 22.666 0.43 10.00 H 1 +ATOM 76 O3 BMA 4 25.559 21.301 22.626 -0.45 60.00 O 3 +ATOM 77 C1 MAN 5 26.671 22.075 23.260 0.43 30.00 C 1 +ATOM 78 H1 MAN 5 26.645 23.042 22.757 0.00 0.00 H 2 +ATOM 79 C2 MAN 5 28.060 21.597 22.925 0.24 50.00 C 1 +ATOM 80 H2 MAN 5 28.142 21.614 21.838 0.00 0.00 H 3 +ATOM 81 C3 MAN 5 28.234 20.157 23.515 0.25 20.00 C 1 +ATOM 82 H3 MAN 5 27.612 19.442 22.976 0.00 0.00 H 3 +ATOM 83 C4 MAN 5 27.899 20.079 25.055 0.32 60.00 C 1 +ATOM 84 H4 MAN 5 28.670 20.463 25.723 0.00 0.00 H 3 +ATOM 85 C5 MAN 5 26.519 20.730 25.381 0.27 60.00 C 1 +ATOM 86 H5 MAN 5 25.770 20.060 24.958 0.00 0.00 H 3 +ATOM 87 C6 MAN 5 26.344 20.820 26.882 0.26 60.00 C 1 +ATOM 88 H62 MAN 5 26.705 19.962 27.448 0.00 0.00 H 3 +ATOM 89 H61 MAN 5 26.718 21.753 27.304 0.00 0.00 H 3 +ATOM 90 O6 MAN 5 24.945 20.924 27.046 -0.68 80.00 O 1 +ATOM 91 H6O MAN 5 24.737 20.560 27.910 0.42 20.00 H 1 +ATOM 92 O5 MAN 5 26.499 22.131 24.774 -0.50 70.00 O 3 +ATOM 93 O4 MAN 5 27.765 18.679 25.461 -0.73 30.00 O 1 +ATOM 94 H4O MAN 5 28.430 18.155 25.009 0.43 80.00 H 1 +ATOM 95 O3 MAN 5 29.647 19.808 23.447 -0.69 60.00 O 1 +ATOM 96 H3O MAN 5 29.830 18.963 23.864 0.43 10.00 H 1 +ATOM 97 O2 MAN 5 29.030 22.588 23.524 -0.46 50.00 O 3 +ATOM 98 C1 MAN 6 30.031 22.947 22.509 0.43 30.00 C 1 +ATOM 99 H1 MAN 6 30.339 22.087 21.915 0.00 0.00 H 2 +ATOM 100 C2 MAN 6 31.274 23.433 23.215 0.24 50.00 C 1 +ATOM 101 H2 MAN 6 31.613 22.878 24.090 0.00 0.00 H 3 +ATOM 102 C3 MAN 6 31.022 24.862 23.788 0.25 20.00 C 1 +ATOM 103 H3 MAN 6 30.225 24.823 24.531 0.00 0.00 H 3 +ATOM 104 C4 MAN 6 30.530 25.811 22.676 0.32 60.00 C 1 +ATOM 105 H4 MAN 6 31.344 25.911 21.958 0.00 0.00 H 3 +ATOM 106 C5 MAN 6 29.238 25.306 21.982 0.27 60.00 C 1 +ATOM 107 H5 MAN 6 28.459 25.256 22.743 0.00 0.00 H 3 +ATOM 108 C6 MAN 6 28.784 26.131 20.788 0.26 60.00 C 1 +ATOM 109 H62 MAN 6 28.666 27.174 21.080 0.00 0.00 H 3 +ATOM 110 H61 MAN 6 29.558 26.042 20.025 0.00 0.00 H 3 +ATOM 111 O6 MAN 6 27.451 25.706 20.287 -0.68 80.00 O 1 +ATOM 112 H6O MAN 6 27.428 24.747 20.323 0.42 20.00 H 1 +ATOM 113 O5 MAN 6 29.464 23.905 21.545 -0.50 70.00 O 3 +ATOM 114 O4 MAN 6 30.209 27.086 23.234 -0.73 30.00 O 1 +ATOM 115 H4O MAN 6 31.040 27.473 23.521 0.43 80.00 H 1 +ATOM 116 O3 MAN 6 32.281 25.361 24.370 -0.69 60.00 O 1 +ATOM 117 H3O MAN 6 32.010 25.909 25.110 0.43 10.00 H 1 +ATOM 118 O2 MAN 6 32.437 23.326 22.249 -0.46 50.00 O 3 +ATOM 119 C1 MAN 7 33.282 22.076 22.396 0.43 30.00 C 1 +ATOM 120 H1 MAN 7 33.492 21.837 23.438 0.00 0.00 H 2 +ATOM 121 C2 MAN 7 34.640 22.416 21.727 0.24 50.00 C 1 +ATOM 122 H2 MAN 7 34.929 23.378 22.149 0.00 0.00 H 3 +ATOM 123 C3 MAN 7 34.490 22.547 20.182 0.25 20.00 C 1 +ATOM 124 H3 MAN 7 33.882 23.423 19.953 0.00 0.00 H 3 +ATOM 125 C4 MAN 7 33.922 21.281 19.487 0.32 60.00 C 1 +ATOM 126 H4 MAN 7 34.628 20.456 19.585 0.00 0.00 H 3 +ATOM 127 C5 MAN 7 32.640 20.795 20.211 0.27 60.00 C 1 +ATOM 128 H5 MAN 7 31.919 21.538 19.872 0.00 0.00 H 3 +ATOM 129 C6 MAN 7 32.010 19.430 19.756 0.26 60.00 C 1 +ATOM 130 H62 MAN 7 31.947 19.452 18.668 0.00 0.00 H 3 +ATOM 131 H61 MAN 7 32.534 18.545 20.117 0.00 0.00 H 3 +ATOM 132 O6 MAN 7 30.683 19.276 20.319 -0.68 80.00 O 1 +ATOM 133 H6O MAN 7 30.616 19.340 21.275 0.42 20.00 H 1 +ATOM 134 O5 MAN 7 32.645 20.912 21.693 -0.50 70.00 O 3 +ATOM 135 O4 MAN 7 33.687 21.546 18.063 -0.73 30.00 O 1 +ATOM 136 H4O MAN 7 34.434 21.245 17.540 0.43 80.00 H 1 +ATOM 137 O3 MAN 7 35.734 22.762 19.525 -0.69 60.00 O 1 +ATOM 138 H3O MAN 7 35.526 23.258 18.730 0.43 10.00 H 1 +ATOM 139 O2 MAN 7 35.662 21.388 22.089 -0.71 70.00 O 1 +ATOM 140 H2O MAN 7 36.572 21.642 21.920 0.44 60.00 H 1 +ATOM 141 C1 MAN 8 19.589 24.674 19.526 0.43 30.00 C 1 +ATOM 142 H1 MAN 8 20.150 25.343 18.873 0.00 0.00 H 2 +ATOM 143 C2 MAN 8 18.392 25.408 20.073 0.24 50.00 C 1 +ATOM 144 H2 MAN 8 18.739 26.277 20.633 0.00 0.00 H 3 +ATOM 145 O2 MAN 8 17.488 25.959 19.092 -0.71 70.00 O 1 +ATOM 146 H2O MAN 8 17.884 26.690 18.612 0.44 60.00 H 1 +ATOM 147 C3 MAN 8 17.593 24.555 21.058 0.25 20.00 C 1 +ATOM 148 H3 MAN 8 18.347 24.428 21.835 0.00 0.00 H 3 +ATOM 149 C4 MAN 8 17.079 23.248 20.379 0.32 60.00 C 1 +ATOM 150 H4 MAN 8 16.305 23.511 19.658 0.00 0.00 H 3 +ATOM 151 C5 MAN 8 18.159 22.544 19.581 0.27 60.00 C 1 +ATOM 152 H5 MAN 8 18.841 21.924 20.163 0.00 0.00 H 3 +ATOM 153 C6 MAN 8 17.567 21.481 18.609 0.26 60.00 C 1 +ATOM 154 H62 MAN 8 16.998 22.076 17.896 0.00 0.00 H 3 +ATOM 155 H61 MAN 8 18.409 21.082 18.044 0.00 0.00 H 3 +ATOM 156 O6 MAN 8 16.660 20.457 19.211 -0.46 0.00 O 3 +ATOM 157 O5 MAN 8 19.020 23.473 18.875 -0.50 70.00 O 3 +ATOM 158 O4 MAN 8 16.483 22.414 21.384 -0.73 30.00 O 1 +ATOM 159 H4O MAN 8 17.162 22.133 22.002 0.43 80.00 H 1 +ATOM 160 O3 MAN 8 16.439 25.303 21.625 -0.45 90.00 O 3 +ATOM 161 C1 MAN 9 16.929 26.312 22.701 0.43 30.00 C 1 +ATOM 162 H1 MAN 9 17.747 25.769 23.173 0.00 0.00 H 2 +ATOM 163 C2 MAN 9 15.737 26.522 23.653 0.24 50.00 C 1 +ATOM 164 H2 MAN 9 15.362 25.541 23.943 0.00 0.00 H 3 +ATOM 165 C3 MAN 9 14.696 27.513 23.018 0.25 20.00 C 1 +ATOM 166 H3 MAN 9 14.139 26.985 22.244 0.00 0.00 H 3 +ATOM 167 C4 MAN 9 15.279 28.800 22.403 0.32 60.00 C 1 +ATOM 168 H4 MAN 9 15.528 29.605 23.095 0.00 0.00 H 3 +ATOM 169 C5 MAN 9 16.488 28.542 21.448 0.27 60.00 C 1 +ATOM 170 H5 MAN 9 16.157 28.018 20.551 0.00 0.00 H 3 +ATOM 171 C6 MAN 9 17.309 29.797 21.138 0.26 60.00 C 1 +ATOM 172 H62 MAN 9 18.212 29.557 20.576 0.00 0.00 H 3 +ATOM 173 H61 MAN 9 16.759 30.523 20.539 0.00 0.00 H 3 +ATOM 174 O6 MAN 9 17.708 30.538 22.278 -0.68 80.00 O 1 +ATOM 175 H6O MAN 9 18.181 31.304 21.942 0.42 20.00 H 1 +ATOM 176 O5 MAN 9 17.509 27.563 22.161 -0.50 70.00 O 3 +ATOM 177 O4 MAN 9 14.269 29.515 21.637 -0.73 30.00 O 1 +ATOM 178 H4O MAN 9 13.695 29.921 22.291 0.43 80.00 H 1 +ATOM 179 O3 MAN 9 13.710 27.903 24.019 -0.69 60.00 O 1 +ATOM 180 H3O MAN 9 13.190 27.106 24.144 0.43 10.00 H 1 +ATOM 181 O2 MAN 9 16.207 27.154 24.838 -0.71 70.00 O 1 +ATOM 182 H2O MAN 9 15.433 27.412 25.344 0.44 60.00 H 1 +ATOM 183 C1 MAN 10 17.137 19.137 18.867 0.43 30.00 C 1 +ATOM 184 H1 MAN 10 17.417 18.959 17.829 0.00 0.00 H 2 +ATOM 185 C2 MAN 10 16.002 18.161 19.221 0.24 50.00 C 1 +ATOM 186 H2 MAN 10 15.109 18.524 18.711 0.00 0.00 H 3 +ATOM 187 C3 MAN 10 15.758 18.223 20.770 0.25 20.00 C 1 +ATOM 188 H3 MAN 10 15.358 19.219 20.958 0.00 0.00 H 3 +ATOM 189 C4 MAN 10 17.119 17.864 21.404 0.32 60.00 C 1 +ATOM 190 H4 MAN 10 17.393 16.823 21.233 0.00 0.00 H 3 +ATOM 191 C5 MAN 10 18.326 18.679 21.048 0.27 60.00 C 1 +ATOM 192 H5 MAN 10 18.172 19.710 21.367 0.00 0.00 H 3 +ATOM 193 C6 MAN 10 19.668 18.144 21.501 0.26 60.00 C 1 +ATOM 194 H62 MAN 10 19.475 17.670 22.463 0.00 0.00 H 3 +ATOM 195 H61 MAN 10 20.050 17.373 20.831 0.00 0.00 H 3 +ATOM 196 O6 MAN 10 20.501 19.305 21.650 -0.68 80.00 O 1 +ATOM 197 H6O MAN 10 21.247 19.069 22.205 0.42 20.00 H 1 +ATOM 198 O5 MAN 10 18.393 18.831 19.611 -0.50 70.00 O 3 +ATOM 199 O4 MAN 10 17.062 17.971 22.841 -0.73 30.00 O 1 +ATOM 200 H4O MAN 10 16.544 17.261 23.227 0.43 80.00 H 1 +ATOM 201 O3 MAN 10 14.778 17.261 21.190 -0.69 60.00 O 1 +ATOM 202 H3O MAN 10 14.377 17.388 22.052 0.43 10.00 H 1 +ATOM 203 O2 MAN 10 16.449 16.854 18.701 -0.71 70.00 O 1 +ATOM 204 H2O MAN 10 16.224 16.807 17.769 0.44 60.00 H 1 END diff --git a/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster4.pdb b/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster4.pdb index ef77c489..6d4294aa 100644 --- a/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster4.pdb +++ b/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster4.pdb @@ -1,204 +1,204 @@ -ATOM 2 O1 NAG 2 17.074 19.530 32.400 -0.63 90.00 O 1 -ATOM 3 C1 NAG 2 17.170 19.811 31.032 0.46 80.00 C 1 -ATOM 4 H1 NAG 2 18.222 19.747 30.755 0.00 0.00 H 2 -ATOM 5 C2 NAG 2 16.353 18.708 30.256 0.24 50.00 C 1 -ATOM 6 H2 NAG 2 15.343 18.849 30.639 0.00 0.00 H 3 -ATOM 7 N2 NAG 2 16.962 17.359 30.544 -0.55 20.00 N 1 -ATOM 8 H2N NAG 2 17.911 17.335 30.888 0.23 60.00 H 4 -ATOM 9 C2N NAG 2 16.213 16.218 30.461 0.58 80.00 C 1 -ATOM 10 CME NAG 2 16.965 15.005 30.854 0.06 30.00 C 1 -ATOM 11 H3M NAG 2 16.235 14.196 30.903 0.00 0.00 H 5 -ATOM 12 H2M NAG 2 17.768 14.640 30.213 0.00 0.00 H 5 -ATOM 13 H1M NAG 2 17.277 15.077 31.896 0.00 0.00 H 5 -ATOM 14 O2N NAG 2 15.013 16.195 30.095 -0.57 90.00 O 2 -ATOM 15 C3 NAG 2 16.267 18.971 28.758 0.16 50.00 C 1 -ATOM 16 H3 NAG 2 17.232 18.842 28.266 0.00 0.00 H 3 -ATOM 17 O3 NAG 2 15.379 17.978 28.082 -0.63 0.00 O 1 -ATOM 18 H3O NAG 2 15.449 17.188 28.621 0.41 30.00 H 1 -ATOM 19 C4 NAG 2 15.855 20.406 28.436 0.32 20.00 C 1 -ATOM 20 H4 NAG 2 14.769 20.342 28.507 0.00 0.00 H 3 -ATOM 21 C5 NAG 2 16.496 21.466 29.371 0.24 60.00 C 1 -ATOM 22 H5 NAG 2 17.510 21.657 29.021 0.00 0.00 H 3 -ATOM 23 C6 NAG 2 15.888 22.910 29.400 0.32 80.00 C 1 -ATOM 24 H62 NAG 2 15.684 23.179 28.364 0.00 0.00 H 3 -ATOM 25 H61 NAG 2 16.543 23.553 29.989 0.00 0.00 H 3 -ATOM 26 O6 NAG 2 14.609 22.926 29.973 -0.68 80.00 O 1 -ATOM 27 H6O NAG 2 14.812 22.435 30.773 0.42 10.00 H 1 -ATOM 28 O5 NAG 2 16.636 21.109 30.776 -0.56 80.00 O 3 -ATOM 29 O4 NAG 2 15.965 20.836 27.073 -0.47 80.00 O 3 -ATOM 30 C1 NAG 3 17.214 20.542 26.311 0.28 70.00 C 1 -ATOM 31 H1 NAG 3 17.152 19.455 26.268 0.00 0.00 H 2 -ATOM 32 O5 NAG 3 18.412 20.959 27.016 -0.43 30.00 O 3 -ATOM 33 C5 NAG 3 19.707 20.678 26.368 0.20 80.00 C 1 -ATOM 34 H5 NAG 3 19.846 19.604 26.242 0.00 0.00 H 3 -ATOM 35 C6 NAG 3 20.774 21.075 27.357 0.28 90.00 C 1 -ATOM 36 H62 NAG 3 21.733 20.643 27.071 0.00 0.00 H 3 -ATOM 37 H61 NAG 3 20.658 20.746 28.389 0.00 0.00 H 3 -ATOM 38 O6 NAG 3 21.040 22.474 27.392 -0.68 90.00 O 1 -ATOM 39 H6O NAG 3 20.334 22.860 27.916 0.42 40.00 H 1 -ATOM 40 C4 NAG 3 19.791 21.263 24.967 0.30 20.00 C 1 -ATOM 41 H4 NAG 3 19.886 22.348 24.953 0.00 0.00 H 3 -ATOM 42 C3 NAG 3 18.510 20.912 24.127 0.18 0.00 C 1 -ATOM 43 H3 NAG 3 18.591 19.879 23.790 0.00 0.00 H 3 -ATOM 44 O3 NAG 3 18.654 21.797 22.958 -0.68 10.00 O 1 -ATOM 45 H3O NAG 3 19.600 21.905 22.838 0.42 30.00 H 1 -ATOM 46 C2 NAG 3 17.147 21.109 24.847 0.48 0.00 C 1 -ATOM 47 H2 NAG 3 16.897 22.169 24.807 0.00 0.00 H 3 -ATOM 48 N2 NAG 3 15.987 20.520 24.144 -0.72 20.00 N 1 -ATOM 49 H2N NAG 3 16.139 19.648 23.658 0.30 0.00 H 4 -ATOM 50 C2N NAG 3 14.724 21.062 24.134 0.64 80.00 C 1 -ATOM 51 O2N NAG 3 14.461 22.117 24.773 -0.57 60.00 O 2 -ATOM 52 CME NAG 3 13.661 20.326 23.306 0.03 40.00 C 1 -ATOM 53 H3M NAG 3 13.572 20.871 22.366 0.00 0.00 H 5 -ATOM 54 H2M NAG 3 14.047 19.341 23.042 0.00 0.00 H 5 -ATOM 55 H1M NAG 3 12.740 20.162 23.865 0.00 0.00 H 5 -ATOM 56 O4 NAG 3 20.930 20.718 24.201 -0.47 40.00 O 3 -ATOM 57 C1 BMA 4 21.895 21.634 23.615 0.31 40.00 C 1 -ATOM 58 H1 BMA 4 21.954 22.510 24.260 0.00 0.00 H 2 -ATOM 59 O5 BMA 4 21.438 22.190 22.290 -0.39 30.00 O 3 -ATOM 60 C5 BMA 4 22.327 23.166 21.658 0.20 60.00 C 1 -ATOM 61 H5 BMA 4 22.238 24.063 22.272 0.00 0.00 H 3 -ATOM 62 C6 BMA 4 21.656 23.455 20.355 0.27 30.00 C 1 -ATOM 63 H62 BMA 4 21.381 22.604 19.732 0.00 0.00 H 3 -ATOM 64 H61 BMA 4 22.361 24.020 19.745 0.00 0.00 H 3 -ATOM 65 O6 BMA 4 20.456 24.257 20.641 -0.45 50.00 O 3 -ATOM 66 C4 BMA 4 23.770 22.611 21.623 0.34 90.00 C 1 -ATOM 67 H4 BMA 4 23.766 21.743 20.963 0.00 0.00 H 3 -ATOM 68 O4 BMA 4 24.761 23.689 21.262 -0.74 60.00 O 1 -ATOM 69 H4O BMA 4 25.609 23.288 21.060 0.44 30.00 H 1 -ATOM 70 C3 BMA 4 24.221 21.975 22.939 0.26 30.00 C 1 -ATOM 71 H3 BMA 4 24.259 22.736 23.719 0.00 0.00 H 3 -ATOM 72 C2 BMA 4 23.262 20.931 23.479 0.24 10.00 C 1 -ATOM 73 H2 BMA 4 23.564 20.557 24.457 0.00 0.00 H 3 -ATOM 74 O2 BMA 4 23.295 19.830 22.520 -0.66 40.00 O 1 -ATOM 75 H2O BMA 4 24.166 19.452 22.666 0.43 10.00 H 1 -ATOM 76 O3 BMA 4 25.559 21.301 22.626 -0.45 60.00 O 3 -ATOM 77 C1 MAN 5 26.671 22.075 23.260 0.43 30.00 C 1 -ATOM 78 H1 MAN 5 26.645 23.042 22.757 0.00 0.00 H 2 -ATOM 79 C2 MAN 5 28.060 21.597 22.925 0.24 50.00 C 1 -ATOM 80 H2 MAN 5 28.142 21.614 21.838 0.00 0.00 H 3 -ATOM 81 C3 MAN 5 28.234 20.157 23.515 0.25 20.00 C 1 -ATOM 82 H3 MAN 5 27.612 19.442 22.976 0.00 0.00 H 3 -ATOM 83 C4 MAN 5 27.899 20.079 25.055 0.32 60.00 C 1 -ATOM 84 H4 MAN 5 28.670 20.463 25.723 0.00 0.00 H 3 -ATOM 85 C5 MAN 5 26.519 20.730 25.381 0.27 60.00 C 1 -ATOM 86 H5 MAN 5 25.770 20.060 24.958 0.00 0.00 H 3 -ATOM 87 C6 MAN 5 26.344 20.820 26.882 0.26 60.00 C 1 -ATOM 88 H62 MAN 5 26.705 19.962 27.448 0.00 0.00 H 3 -ATOM 89 H61 MAN 5 26.718 21.753 27.304 0.00 0.00 H 3 -ATOM 90 O6 MAN 5 24.945 20.924 27.046 -0.68 80.00 O 1 -ATOM 91 H6O MAN 5 24.737 20.560 27.910 0.42 20.00 H 1 -ATOM 92 O5 MAN 5 26.499 22.131 24.774 -0.50 70.00 O 3 -ATOM 93 O4 MAN 5 27.765 18.679 25.461 -0.73 30.00 O 1 -ATOM 94 H4O MAN 5 28.430 18.155 25.009 0.43 80.00 H 1 -ATOM 95 O3 MAN 5 29.647 19.808 23.447 -0.69 60.00 O 1 -ATOM 96 H3O MAN 5 29.830 18.963 23.864 0.43 10.00 H 1 -ATOM 97 O2 MAN 5 29.030 22.588 23.524 -0.46 50.00 O 3 -ATOM 98 C1 MAN 6 30.031 22.947 22.509 0.43 30.00 C 1 -ATOM 99 H1 MAN 6 30.339 22.087 21.915 0.00 0.00 H 2 -ATOM 100 C2 MAN 6 31.274 23.433 23.215 0.24 50.00 C 1 -ATOM 101 H2 MAN 6 31.613 22.878 24.090 0.00 0.00 H 3 -ATOM 102 C3 MAN 6 31.022 24.862 23.788 0.25 20.00 C 1 -ATOM 103 H3 MAN 6 30.225 24.823 24.531 0.00 0.00 H 3 -ATOM 104 C4 MAN 6 30.530 25.811 22.676 0.32 60.00 C 1 -ATOM 105 H4 MAN 6 31.344 25.911 21.958 0.00 0.00 H 3 -ATOM 106 C5 MAN 6 29.238 25.306 21.982 0.27 60.00 C 1 -ATOM 107 H5 MAN 6 28.459 25.256 22.743 0.00 0.00 H 3 -ATOM 108 C6 MAN 6 28.784 26.131 20.788 0.26 60.00 C 1 -ATOM 109 H62 MAN 6 28.666 27.174 21.080 0.00 0.00 H 3 -ATOM 110 H61 MAN 6 29.558 26.042 20.025 0.00 0.00 H 3 -ATOM 111 O6 MAN 6 27.451 25.706 20.287 -0.68 80.00 O 1 -ATOM 112 H6O MAN 6 27.428 24.747 20.323 0.42 20.00 H 1 -ATOM 113 O5 MAN 6 29.464 23.905 21.545 -0.50 70.00 O 3 -ATOM 114 O4 MAN 6 30.209 27.086 23.234 -0.73 30.00 O 1 -ATOM 115 H4O MAN 6 31.040 27.473 23.521 0.43 80.00 H 1 -ATOM 116 O3 MAN 6 32.281 25.361 24.370 -0.69 60.00 O 1 -ATOM 117 H3O MAN 6 32.010 25.909 25.110 0.43 10.00 H 1 -ATOM 118 O2 MAN 6 32.437 23.326 22.249 -0.46 50.00 O 3 -ATOM 119 C1 MAN 7 33.282 22.076 22.396 0.43 30.00 C 1 -ATOM 120 H1 MAN 7 33.492 21.837 23.438 0.00 0.00 H 2 -ATOM 121 C2 MAN 7 34.640 22.416 21.727 0.24 50.00 C 1 -ATOM 122 H2 MAN 7 34.929 23.378 22.149 0.00 0.00 H 3 -ATOM 123 C3 MAN 7 34.490 22.547 20.182 0.25 20.00 C 1 -ATOM 124 H3 MAN 7 33.882 23.423 19.953 0.00 0.00 H 3 -ATOM 125 C4 MAN 7 33.922 21.281 19.487 0.32 60.00 C 1 -ATOM 126 H4 MAN 7 34.628 20.456 19.585 0.00 0.00 H 3 -ATOM 127 C5 MAN 7 32.640 20.795 20.211 0.27 60.00 C 1 -ATOM 128 H5 MAN 7 31.919 21.538 19.872 0.00 0.00 H 3 -ATOM 129 C6 MAN 7 32.010 19.430 19.756 0.26 60.00 C 1 -ATOM 130 H62 MAN 7 31.947 19.452 18.668 0.00 0.00 H 3 -ATOM 131 H61 MAN 7 32.534 18.545 20.117 0.00 0.00 H 3 -ATOM 132 O6 MAN 7 30.683 19.276 20.319 -0.68 80.00 O 1 -ATOM 133 H6O MAN 7 30.616 19.340 21.275 0.42 20.00 H 1 -ATOM 134 O5 MAN 7 32.645 20.912 21.693 -0.50 70.00 O 3 -ATOM 135 O4 MAN 7 33.687 21.546 18.063 -0.73 30.00 O 1 -ATOM 136 H4O MAN 7 34.434 21.245 17.540 0.43 80.00 H 1 -ATOM 137 O3 MAN 7 35.734 22.762 19.525 -0.69 60.00 O 1 -ATOM 138 H3O MAN 7 35.526 23.258 18.730 0.43 10.00 H 1 -ATOM 139 O2 MAN 7 35.662 21.388 22.089 -0.71 70.00 O 1 -ATOM 140 H2O MAN 7 36.572 21.642 21.920 0.44 60.00 H 1 -ATOM 141 C1 MAN 8 19.589 24.674 19.526 0.43 30.00 C 1 -ATOM 142 H1 MAN 8 20.150 25.343 18.873 0.00 0.00 H 2 -ATOM 143 C2 MAN 8 18.392 25.408 20.073 0.24 50.00 C 1 -ATOM 144 H2 MAN 8 18.739 26.277 20.633 0.00 0.00 H 3 -ATOM 145 O2 MAN 8 17.488 25.959 19.092 -0.71 70.00 O 1 -ATOM 146 H2O MAN 8 17.884 26.690 18.612 0.44 60.00 H 1 -ATOM 147 C3 MAN 8 17.593 24.555 21.058 0.25 20.00 C 1 -ATOM 148 H3 MAN 8 18.347 24.428 21.835 0.00 0.00 H 3 -ATOM 149 C4 MAN 8 17.079 23.248 20.379 0.32 60.00 C 1 -ATOM 150 H4 MAN 8 16.305 23.511 19.658 0.00 0.00 H 3 -ATOM 151 C5 MAN 8 18.159 22.544 19.581 0.27 60.00 C 1 -ATOM 152 H5 MAN 8 18.841 21.924 20.163 0.00 0.00 H 3 -ATOM 153 C6 MAN 8 17.567 21.481 18.609 0.26 60.00 C 1 -ATOM 154 H62 MAN 8 16.998 22.076 17.896 0.00 0.00 H 3 -ATOM 155 H61 MAN 8 18.409 21.082 18.044 0.00 0.00 H 3 -ATOM 156 O6 MAN 8 16.660 20.457 19.211 -0.46 0.00 O 3 -ATOM 157 O5 MAN 8 19.020 23.473 18.875 -0.50 70.00 O 3 -ATOM 158 O4 MAN 8 16.483 22.414 21.384 -0.73 30.00 O 1 -ATOM 159 H4O MAN 8 17.162 22.133 22.002 0.43 80.00 H 1 -ATOM 160 O3 MAN 8 16.439 25.303 21.625 -0.45 90.00 O 3 -ATOM 161 C1 MAN 9 16.929 26.312 22.701 0.43 30.00 C 1 -ATOM 162 H1 MAN 9 17.747 25.769 23.173 0.00 0.00 H 2 -ATOM 163 C2 MAN 9 15.737 26.522 23.653 0.24 50.00 C 1 -ATOM 164 H2 MAN 9 15.362 25.541 23.943 0.00 0.00 H 3 -ATOM 165 C3 MAN 9 14.696 27.513 23.018 0.25 20.00 C 1 -ATOM 166 H3 MAN 9 14.139 26.985 22.244 0.00 0.00 H 3 -ATOM 167 C4 MAN 9 15.279 28.800 22.403 0.32 60.00 C 1 -ATOM 168 H4 MAN 9 15.528 29.605 23.095 0.00 0.00 H 3 -ATOM 169 C5 MAN 9 16.488 28.542 21.448 0.27 60.00 C 1 -ATOM 170 H5 MAN 9 16.157 28.018 20.551 0.00 0.00 H 3 -ATOM 171 C6 MAN 9 17.309 29.797 21.138 0.26 60.00 C 1 -ATOM 172 H62 MAN 9 18.212 29.557 20.576 0.00 0.00 H 3 -ATOM 173 H61 MAN 9 16.759 30.523 20.539 0.00 0.00 H 3 -ATOM 174 O6 MAN 9 17.708 30.538 22.278 -0.68 80.00 O 1 -ATOM 175 H6O MAN 9 18.181 31.304 21.942 0.42 20.00 H 1 -ATOM 176 O5 MAN 9 17.509 27.563 22.161 -0.50 70.00 O 3 -ATOM 177 O4 MAN 9 14.269 29.515 21.637 -0.73 30.00 O 1 -ATOM 178 H4O MAN 9 13.695 29.921 22.291 0.43 80.00 H 1 -ATOM 179 O3 MAN 9 13.710 27.903 24.019 -0.69 60.00 O 1 -ATOM 180 H3O MAN 9 13.190 27.106 24.144 0.43 10.00 H 1 -ATOM 181 O2 MAN 9 16.207 27.154 24.838 -0.71 70.00 O 1 -ATOM 182 H2O MAN 9 15.433 27.412 25.344 0.44 60.00 H 1 -ATOM 183 C1 MAN 10 17.137 19.137 18.867 0.43 30.00 C 1 -ATOM 184 H1 MAN 10 17.417 18.959 17.829 0.00 0.00 H 2 -ATOM 185 C2 MAN 10 16.002 18.161 19.221 0.24 50.00 C 1 -ATOM 186 H2 MAN 10 15.109 18.524 18.711 0.00 0.00 H 3 -ATOM 187 C3 MAN 10 15.758 18.223 20.770 0.25 20.00 C 1 -ATOM 188 H3 MAN 10 15.358 19.219 20.958 0.00 0.00 H 3 -ATOM 189 C4 MAN 10 17.119 17.864 21.404 0.32 60.00 C 1 -ATOM 190 H4 MAN 10 17.393 16.823 21.233 0.00 0.00 H 3 -ATOM 191 C5 MAN 10 18.326 18.679 21.048 0.27 60.00 C 1 -ATOM 192 H5 MAN 10 18.172 19.710 21.367 0.00 0.00 H 3 -ATOM 193 C6 MAN 10 19.668 18.144 21.501 0.26 60.00 C 1 -ATOM 194 H62 MAN 10 19.475 17.670 22.463 0.00 0.00 H 3 -ATOM 195 H61 MAN 10 20.050 17.373 20.831 0.00 0.00 H 3 -ATOM 196 O6 MAN 10 20.501 19.305 21.650 -0.68 80.00 O 1 -ATOM 197 H6O MAN 10 21.247 19.069 22.205 0.42 20.00 H 1 -ATOM 198 O5 MAN 10 18.393 18.831 19.611 -0.50 70.00 O 3 -ATOM 199 O4 MAN 10 17.062 17.971 22.841 -0.73 30.00 O 1 -ATOM 200 H4O MAN 10 16.544 17.261 23.227 0.43 80.00 H 1 -ATOM 201 O3 MAN 10 14.778 17.261 21.190 -0.69 60.00 O 1 -ATOM 202 H3O MAN 10 14.377 17.388 22.052 0.43 10.00 H 1 -ATOM 203 O2 MAN 10 16.449 16.854 18.701 -0.71 70.00 O 1 -ATOM 204 H2O MAN 10 16.224 16.807 17.769 0.44 60.00 H 1 +ATOM 2 O1 NAG 2 12.705 16.080 18.750 -0.63 90.00 O 1 +ATOM 3 C1 NAG 2 14.078 15.991 19.007 0.46 80.00 C 1 +ATOM 4 H1 NAG 2 14.443 15.045 18.608 0.00 0.00 H 2 +ATOM 5 C2 NAG 2 14.763 17.240 18.373 0.24 50.00 C 1 +ATOM 6 H2 NAG 2 14.311 18.144 18.781 0.00 0.00 H 3 +ATOM 7 N2 NAG 2 14.658 17.396 16.903 -0.55 20.00 N 1 +ATOM 8 H2N NAG 2 15.492 17.088 16.425 0.23 60.00 H 4 +ATOM 9 C2N NAG 2 13.762 18.187 16.260 0.58 80.00 C 1 +ATOM 10 CME NAG 2 14.081 18.357 14.741 0.06 30.00 C 1 +ATOM 11 H3M NAG 2 14.938 19.011 14.585 0.00 0.00 H 5 +ATOM 12 H2M NAG 2 14.258 17.394 14.262 0.00 0.00 H 5 +ATOM 13 H1M NAG 2 13.198 18.726 14.220 0.00 0.00 H 5 +ATOM 14 O2N NAG 2 12.847 18.727 16.860 -0.57 90.00 O 2 +ATOM 15 C3 NAG 2 16.242 17.373 18.879 0.16 50.00 C 1 +ATOM 16 H3 NAG 2 16.882 16.544 18.580 0.00 0.00 H 3 +ATOM 17 O3 NAG 2 16.856 18.550 18.516 -0.63 0.00 O 1 +ATOM 18 H3O NAG 2 17.655 18.653 19.038 0.41 30.00 H 1 +ATOM 19 C4 NAG 2 16.348 17.390 20.423 0.32 20.00 C 1 +ATOM 20 H4 NAG 2 15.842 18.314 20.705 0.00 0.00 H 3 +ATOM 21 C5 NAG 2 15.651 16.146 20.991 0.24 60.00 C 1 +ATOM 22 H5 NAG 2 16.287 15.339 20.628 0.00 0.00 H 3 +ATOM 23 C6 NAG 2 15.578 16.005 22.573 0.32 80.00 C 1 +ATOM 24 H62 NAG 2 16.630 15.991 22.858 0.00 0.00 H 3 +ATOM 25 H61 NAG 2 15.025 15.082 22.745 0.00 0.00 H 3 +ATOM 26 O6 NAG 2 14.905 17.203 23.074 -0.68 80.00 O 1 +ATOM 27 H6O NAG 2 14.904 17.090 24.028 0.42 10.00 H 1 +ATOM 28 O5 NAG 2 14.318 15.959 20.469 -0.56 80.00 O 3 +ATOM 29 O4 NAG 2 17.737 17.454 20.790 -0.47 80.00 O 3 +ATOM 30 C1 NAG 3 18.129 18.635 21.611 0.28 70.00 C 1 +ATOM 31 H1 NAG 3 17.293 18.794 22.292 0.00 0.00 H 2 +ATOM 32 O5 NAG 3 18.185 19.897 20.713 -0.43 30.00 O 3 +ATOM 33 C5 NAG 3 18.583 21.124 21.535 0.20 80.00 C 1 +ATOM 34 H5 NAG 3 17.873 21.119 22.362 0.00 0.00 H 3 +ATOM 35 C6 NAG 3 18.248 22.452 20.791 0.28 90.00 C 1 +ATOM 36 H62 NAG 3 18.515 23.325 21.386 0.00 0.00 H 3 +ATOM 37 H61 NAG 3 17.175 22.461 20.599 0.00 0.00 H 3 +ATOM 38 O6 NAG 3 19.018 22.467 19.532 -0.68 90.00 O 1 +ATOM 39 H6O NAG 3 18.787 21.743 18.946 0.42 40.00 H 1 +ATOM 40 C4 NAG 3 19.986 20.986 22.167 0.30 20.00 C 1 +ATOM 41 H4 NAG 3 20.726 20.879 21.374 0.00 0.00 H 3 +ATOM 42 C3 NAG 3 19.944 19.693 23.094 0.18 0.00 C 1 +ATOM 43 H3 NAG 3 19.312 19.946 23.945 0.00 0.00 H 3 +ATOM 44 O3 NAG 3 21.321 19.482 23.546 -0.68 10.00 O 1 +ATOM 45 H3O NAG 3 21.587 20.186 24.143 0.42 30.00 H 1 +ATOM 46 C2 NAG 3 19.479 18.404 22.368 0.48 0.00 C 1 +ATOM 47 H2 NAG 3 20.216 18.153 21.604 0.00 0.00 H 3 +ATOM 48 N2 NAG 3 19.368 17.308 23.370 -0.72 20.00 N 1 +ATOM 49 H2N NAG 3 19.161 17.576 24.321 0.30 0.00 H 4 +ATOM 50 C2N NAG 3 19.725 16.052 23.246 0.64 80.00 C 1 +ATOM 51 O2N NAG 3 20.252 15.762 22.231 -0.57 60.00 O 2 +ATOM 52 CME NAG 3 19.466 15.076 24.451 0.03 40.00 C 1 +ATOM 53 H3M NAG 3 19.131 14.094 24.118 0.00 0.00 H 5 +ATOM 54 H2M NAG 3 20.387 14.907 25.009 0.00 0.00 H 5 +ATOM 55 H1M NAG 3 18.673 15.397 25.126 0.00 0.00 H 5 +ATOM 56 O4 NAG 3 20.254 22.164 23.037 -0.47 40.00 O 3 +ATOM 57 C1 BMA 4 21.469 22.864 22.769 0.31 40.00 C 1 +ATOM 58 H1 BMA 4 21.624 22.829 21.691 0.00 0.00 H 2 +ATOM 59 O5 BMA 4 22.448 22.167 23.583 -0.39 30.00 O 3 +ATOM 60 C5 BMA 4 23.813 22.633 23.716 0.20 60.00 C 1 +ATOM 61 H5 BMA 4 24.330 22.403 22.785 0.00 0.00 H 3 +ATOM 62 C6 BMA 4 24.597 21.713 24.693 0.27 30.00 C 1 +ATOM 63 H62 BMA 4 24.283 21.821 25.732 0.00 0.00 H 3 +ATOM 64 H61 BMA 4 25.643 22.007 24.605 0.00 0.00 H 3 +ATOM 65 O6 BMA 4 24.466 20.268 24.378 -0.45 50.00 O 3 +ATOM 66 C4 BMA 4 23.804 24.077 24.218 0.34 90.00 C 1 +ATOM 67 H4 BMA 4 23.508 24.072 25.267 0.00 0.00 H 3 +ATOM 68 O4 BMA 4 25.212 24.475 24.158 -0.74 60.00 O 1 +ATOM 69 H4O BMA 4 25.454 24.207 23.269 0.44 30.00 H 1 +ATOM 70 C3 BMA 4 22.883 24.908 23.276 0.26 30.00 C 1 +ATOM 71 H3 BMA 4 23.284 24.840 22.265 0.00 0.00 H 3 +ATOM 72 C2 BMA 4 21.466 24.345 23.160 0.24 10.00 C 1 +ATOM 73 H2 BMA 4 20.935 24.838 22.345 0.00 0.00 H 3 +ATOM 74 O2 BMA 4 20.802 24.543 24.444 -0.66 40.00 O 1 +ATOM 75 H2O BMA 4 19.882 24.693 24.215 0.43 10.00 H 1 +ATOM 76 O3 BMA 4 22.798 26.314 23.747 -0.45 60.00 O 3 +ATOM 77 C1 MAN 5 22.645 27.310 22.719 0.43 30.00 C 1 +ATOM 78 H1 MAN 5 23.493 27.313 22.035 0.00 0.00 H 2 +ATOM 79 C2 MAN 5 22.570 28.776 23.333 0.24 50.00 C 1 +ATOM 80 H2 MAN 5 23.328 28.825 24.115 0.00 0.00 H 3 +ATOM 81 C3 MAN 5 21.204 29.198 23.969 0.25 20.00 C 1 +ATOM 82 H3 MAN 5 21.106 28.736 24.952 0.00 0.00 H 3 +ATOM 83 C4 MAN 5 20.033 28.875 22.988 0.32 60.00 C 1 +ATOM 84 H4 MAN 5 20.134 29.472 22.082 0.00 0.00 H 3 +ATOM 85 C5 MAN 5 20.150 27.407 22.591 0.27 60.00 C 1 +ATOM 86 H5 MAN 5 20.054 26.727 23.437 0.00 0.00 H 3 +ATOM 87 C6 MAN 5 19.044 26.971 21.619 0.26 60.00 C 1 +ATOM 88 H62 MAN 5 19.211 25.975 21.210 0.00 0.00 H 3 +ATOM 89 H61 MAN 5 18.109 26.949 22.178 0.00 0.00 H 3 +ATOM 90 O6 MAN 5 18.890 27.843 20.474 -0.68 80.00 O 1 +ATOM 91 H6O MAN 5 18.010 27.689 20.122 0.42 20.00 H 1 +ATOM 92 O5 MAN 5 21.415 27.093 21.960 -0.50 70.00 O 3 +ATOM 93 O4 MAN 5 18.806 29.098 23.623 -0.73 30.00 O 1 +ATOM 94 H4O MAN 5 18.867 29.904 24.140 0.43 80.00 H 1 +ATOM 95 O3 MAN 5 21.138 30.612 24.211 -0.69 60.00 O 1 +ATOM 96 H3O MAN 5 21.903 30.815 24.754 0.43 10.00 H 1 +ATOM 97 O2 MAN 5 22.929 29.689 22.285 -0.46 50.00 O 3 +ATOM 98 C1 MAN 6 24.250 30.339 22.403 0.43 30.00 C 1 +ATOM 99 H1 MAN 6 24.237 30.688 23.435 0.00 0.00 H 2 +ATOM 100 C2 MAN 6 24.401 31.489 21.412 0.24 50.00 C 1 +ATOM 101 H2 MAN 6 23.522 32.121 21.541 0.00 0.00 H 3 +ATOM 102 C3 MAN 6 24.320 30.845 19.949 0.25 20.00 C 1 +ATOM 103 H3 MAN 6 23.366 30.319 19.909 0.00 0.00 H 3 +ATOM 104 C4 MAN 6 25.459 29.824 19.719 0.32 60.00 C 1 +ATOM 105 H4 MAN 6 26.427 30.327 19.708 0.00 0.00 H 3 +ATOM 106 C5 MAN 6 25.355 28.691 20.778 0.27 60.00 C 1 +ATOM 107 H5 MAN 6 24.411 28.181 20.585 0.00 0.00 H 3 +ATOM 108 C6 MAN 6 26.562 27.721 20.779 0.26 60.00 C 1 +ATOM 109 H62 MAN 6 26.384 26.932 21.509 0.00 0.00 H 3 +ATOM 110 H61 MAN 6 26.755 27.175 19.856 0.00 0.00 H 3 +ATOM 111 O6 MAN 6 27.805 28.417 21.168 -0.68 80.00 O 1 +ATOM 112 H6O MAN 6 27.640 28.623 22.091 0.42 20.00 H 1 +ATOM 113 O5 MAN 6 25.221 29.321 22.136 -0.50 70.00 O 3 +ATOM 114 O4 MAN 6 25.327 29.245 18.429 -0.73 30.00 O 1 +ATOM 115 H4O MAN 6 25.198 29.928 17.766 0.43 80.00 H 1 +ATOM 116 O3 MAN 6 24.239 31.967 18.943 -0.69 60.00 O 1 +ATOM 117 H3O MAN 6 23.393 32.420 18.916 0.43 10.00 H 1 +ATOM 118 O2 MAN 6 25.717 32.247 21.572 -0.46 50.00 O 3 +ATOM 119 C1 MAN 7 26.038 32.870 22.819 0.43 30.00 C 1 +ATOM 120 H1 MAN 7 25.132 33.434 23.037 0.00 0.00 H 2 +ATOM 121 C2 MAN 7 27.339 33.787 22.674 0.24 50.00 C 1 +ATOM 122 H2 MAN 7 27.258 34.294 21.712 0.00 0.00 H 3 +ATOM 123 C3 MAN 7 28.600 32.893 22.705 0.25 20.00 C 1 +ATOM 124 H3 MAN 7 28.553 32.228 21.842 0.00 0.00 H 3 +ATOM 125 C4 MAN 7 28.694 31.815 23.803 0.32 60.00 C 1 +ATOM 126 H4 MAN 7 28.799 32.240 24.802 0.00 0.00 H 3 +ATOM 127 C5 MAN 7 27.432 30.950 23.759 0.27 60.00 C 1 +ATOM 128 H5 MAN 7 27.373 30.550 22.747 0.00 0.00 H 3 +ATOM 129 C6 MAN 7 27.337 29.745 24.684 0.26 60.00 C 1 +ATOM 130 H62 MAN 7 27.995 29.823 25.549 0.00 0.00 H 3 +ATOM 131 H61 MAN 7 26.303 29.605 24.997 0.00 0.00 H 3 +ATOM 132 O6 MAN 7 27.728 28.543 23.887 -0.68 80.00 O 1 +ATOM 133 H6O MAN 7 27.290 27.808 24.322 0.42 20.00 H 1 +ATOM 134 O5 MAN 7 26.256 31.855 23.887 -0.50 70.00 O 3 +ATOM 135 O4 MAN 7 29.899 30.923 23.623 -0.73 30.00 O 1 +ATOM 136 H4O MAN 7 30.682 31.470 23.717 0.43 80.00 H 1 +ATOM 137 O3 MAN 7 29.820 33.739 22.593 -0.69 60.00 O 1 +ATOM 138 H3O MAN 7 30.454 33.285 22.033 0.43 10.00 H 1 +ATOM 139 O2 MAN 7 27.447 34.729 23.755 -0.71 70.00 O 1 +ATOM 140 H2O MAN 7 28.346 35.018 23.582 0.44 60.00 H 1 +ATOM 141 C1 MAN 8 25.168 19.358 25.287 0.43 30.00 C 1 +ATOM 142 H1 MAN 8 26.184 19.753 25.316 0.00 0.00 H 2 +ATOM 143 C2 MAN 8 25.258 17.863 24.700 0.24 50.00 C 1 +ATOM 144 H2 MAN 8 25.531 18.004 23.654 0.00 0.00 H 3 +ATOM 145 O2 MAN 8 26.214 16.971 25.384 -0.71 70.00 O 1 +ATOM 146 H2O MAN 8 26.361 16.203 24.828 0.44 60.00 H 1 +ATOM 147 C3 MAN 8 23.812 17.227 24.763 0.25 20.00 C 1 +ATOM 148 H3 MAN 8 23.250 17.920 24.138 0.00 0.00 H 3 +ATOM 149 C4 MAN 8 23.196 17.361 26.157 0.32 60.00 C 1 +ATOM 150 H4 MAN 8 23.814 16.699 26.764 0.00 0.00 H 3 +ATOM 151 C5 MAN 8 23.234 18.799 26.809 0.27 60.00 C 1 +ATOM 152 H5 MAN 8 22.540 19.448 26.275 0.00 0.00 H 3 +ATOM 153 C6 MAN 8 22.842 18.977 28.282 0.26 60.00 C 1 +ATOM 154 H62 MAN 8 23.399 18.300 28.929 0.00 0.00 H 3 +ATOM 155 H61 MAN 8 23.032 20.011 28.570 0.00 0.00 H 3 +ATOM 156 O6 MAN 8 21.416 18.685 28.509 -0.46 0.00 O 3 +ATOM 157 O5 MAN 8 24.580 19.384 26.622 -0.50 70.00 O 3 +ATOM 158 O4 MAN 8 21.821 16.855 26.204 -0.73 30.00 O 1 +ATOM 159 H4O MAN 8 21.671 16.111 26.793 0.43 80.00 H 1 +ATOM 160 O3 MAN 8 23.775 15.807 24.291 -0.45 90.00 O 3 +ATOM 161 C1 MAN 9 24.457 15.292 23.143 0.43 30.00 C 1 +ATOM 162 H1 MAN 9 24.670 16.066 22.406 0.00 0.00 H 2 +ATOM 163 C2 MAN 9 23.688 14.018 22.629 0.24 50.00 C 1 +ATOM 164 H2 MAN 9 22.658 14.340 22.471 0.00 0.00 H 3 +ATOM 165 C3 MAN 9 23.688 12.914 23.672 0.25 20.00 C 1 +ATOM 166 H3 MAN 9 23.081 13.333 24.474 0.00 0.00 H 3 +ATOM 167 C4 MAN 9 25.073 12.492 24.228 0.32 60.00 C 1 +ATOM 168 H4 MAN 9 25.621 11.989 23.432 0.00 0.00 H 3 +ATOM 169 C5 MAN 9 25.871 13.730 24.686 0.27 60.00 C 1 +ATOM 170 H5 MAN 9 25.491 14.095 25.640 0.00 0.00 H 3 +ATOM 171 C6 MAN 9 27.384 13.421 24.745 0.26 60.00 C 1 +ATOM 172 H62 MAN 9 27.462 12.566 25.417 0.00 0.00 H 3 +ATOM 173 H61 MAN 9 27.785 12.995 23.826 0.00 0.00 H 3 +ATOM 174 O6 MAN 9 28.139 14.554 25.275 -0.68 80.00 O 1 +ATOM 175 H6O MAN 9 28.293 15.217 24.598 0.42 20.00 H 1 +ATOM 176 O5 MAN 9 25.739 14.785 23.662 -0.50 70.00 O 3 +ATOM 177 O4 MAN 9 24.926 11.513 25.341 -0.73 30.00 O 1 +ATOM 178 H4O MAN 9 24.479 10.746 24.976 0.43 80.00 H 1 +ATOM 179 O3 MAN 9 22.927 11.777 23.038 -0.69 60.00 O 1 +ATOM 180 H3O MAN 9 22.100 12.118 22.688 0.43 10.00 H 1 +ATOM 181 O2 MAN 9 24.326 13.614 21.386 -0.71 70.00 O 1 +ATOM 182 H2O MAN 9 23.932 12.802 21.056 0.44 60.00 H 1 +ATOM 183 C1 MAN 10 21.058 18.300 29.888 0.43 30.00 C 1 +ATOM 184 H1 MAN 10 21.608 17.428 30.242 0.00 0.00 H 2 +ATOM 185 C2 MAN 10 19.561 17.972 29.957 0.24 50.00 C 1 +ATOM 186 H2 MAN 10 19.308 17.285 29.150 0.00 0.00 H 3 +ATOM 187 C3 MAN 10 18.739 19.306 29.914 0.25 20.00 C 1 +ATOM 188 H3 MAN 10 19.019 19.701 28.937 0.00 0.00 H 3 +ATOM 189 C4 MAN 10 19.117 20.430 30.905 0.32 60.00 C 1 +ATOM 190 H4 MAN 10 18.875 20.095 31.914 0.00 0.00 H 3 +ATOM 191 C5 MAN 10 20.610 20.728 30.742 0.27 60.00 C 1 +ATOM 192 H5 MAN 10 20.703 21.159 29.745 0.00 0.00 H 3 +ATOM 193 C6 MAN 10 21.185 21.789 31.727 0.26 60.00 C 1 +ATOM 194 H62 MAN 10 22.229 21.966 31.467 0.00 0.00 H 3 +ATOM 195 H61 MAN 10 20.593 22.696 31.606 0.00 0.00 H 3 +ATOM 196 O6 MAN 10 21.062 21.445 33.137 -0.68 80.00 O 1 +ATOM 197 H6O MAN 10 21.508 22.162 33.594 0.42 20.00 H 1 +ATOM 198 O5 MAN 10 21.335 19.434 30.804 -0.50 70.00 O 3 +ATOM 199 O4 MAN 10 18.380 21.605 30.564 -0.73 30.00 O 1 +ATOM 200 H4O MAN 10 17.449 21.375 30.517 0.43 80.00 H 1 +ATOM 201 O3 MAN 10 17.349 18.917 29.923 -0.69 60.00 O 1 +ATOM 202 H3O MAN 10 17.157 18.605 30.811 0.43 10.00 H 1 +ATOM 203 O2 MAN 10 19.333 17.359 31.297 -0.71 70.00 O 1 +ATOM 204 H2O MAN 10 19.568 16.435 31.183 0.44 60.00 H 1 END diff --git a/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster5.pdb b/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster5.pdb deleted file mode 100644 index 6d4294aa..00000000 --- a/data/glycan_donor_repertoire/High_Mannose/man7_1/cluster5.pdb +++ /dev/null @@ -1,204 +0,0 @@ -ATOM 2 O1 NAG 2 12.705 16.080 18.750 -0.63 90.00 O 1 -ATOM 3 C1 NAG 2 14.078 15.991 19.007 0.46 80.00 C 1 -ATOM 4 H1 NAG 2 14.443 15.045 18.608 0.00 0.00 H 2 -ATOM 5 C2 NAG 2 14.763 17.240 18.373 0.24 50.00 C 1 -ATOM 6 H2 NAG 2 14.311 18.144 18.781 0.00 0.00 H 3 -ATOM 7 N2 NAG 2 14.658 17.396 16.903 -0.55 20.00 N 1 -ATOM 8 H2N NAG 2 15.492 17.088 16.425 0.23 60.00 H 4 -ATOM 9 C2N NAG 2 13.762 18.187 16.260 0.58 80.00 C 1 -ATOM 10 CME NAG 2 14.081 18.357 14.741 0.06 30.00 C 1 -ATOM 11 H3M NAG 2 14.938 19.011 14.585 0.00 0.00 H 5 -ATOM 12 H2M NAG 2 14.258 17.394 14.262 0.00 0.00 H 5 -ATOM 13 H1M NAG 2 13.198 18.726 14.220 0.00 0.00 H 5 -ATOM 14 O2N NAG 2 12.847 18.727 16.860 -0.57 90.00 O 2 -ATOM 15 C3 NAG 2 16.242 17.373 18.879 0.16 50.00 C 1 -ATOM 16 H3 NAG 2 16.882 16.544 18.580 0.00 0.00 H 3 -ATOM 17 O3 NAG 2 16.856 18.550 18.516 -0.63 0.00 O 1 -ATOM 18 H3O NAG 2 17.655 18.653 19.038 0.41 30.00 H 1 -ATOM 19 C4 NAG 2 16.348 17.390 20.423 0.32 20.00 C 1 -ATOM 20 H4 NAG 2 15.842 18.314 20.705 0.00 0.00 H 3 -ATOM 21 C5 NAG 2 15.651 16.146 20.991 0.24 60.00 C 1 -ATOM 22 H5 NAG 2 16.287 15.339 20.628 0.00 0.00 H 3 -ATOM 23 C6 NAG 2 15.578 16.005 22.573 0.32 80.00 C 1 -ATOM 24 H62 NAG 2 16.630 15.991 22.858 0.00 0.00 H 3 -ATOM 25 H61 NAG 2 15.025 15.082 22.745 0.00 0.00 H 3 -ATOM 26 O6 NAG 2 14.905 17.203 23.074 -0.68 80.00 O 1 -ATOM 27 H6O NAG 2 14.904 17.090 24.028 0.42 10.00 H 1 -ATOM 28 O5 NAG 2 14.318 15.959 20.469 -0.56 80.00 O 3 -ATOM 29 O4 NAG 2 17.737 17.454 20.790 -0.47 80.00 O 3 -ATOM 30 C1 NAG 3 18.129 18.635 21.611 0.28 70.00 C 1 -ATOM 31 H1 NAG 3 17.293 18.794 22.292 0.00 0.00 H 2 -ATOM 32 O5 NAG 3 18.185 19.897 20.713 -0.43 30.00 O 3 -ATOM 33 C5 NAG 3 18.583 21.124 21.535 0.20 80.00 C 1 -ATOM 34 H5 NAG 3 17.873 21.119 22.362 0.00 0.00 H 3 -ATOM 35 C6 NAG 3 18.248 22.452 20.791 0.28 90.00 C 1 -ATOM 36 H62 NAG 3 18.515 23.325 21.386 0.00 0.00 H 3 -ATOM 37 H61 NAG 3 17.175 22.461 20.599 0.00 0.00 H 3 -ATOM 38 O6 NAG 3 19.018 22.467 19.532 -0.68 90.00 O 1 -ATOM 39 H6O NAG 3 18.787 21.743 18.946 0.42 40.00 H 1 -ATOM 40 C4 NAG 3 19.986 20.986 22.167 0.30 20.00 C 1 -ATOM 41 H4 NAG 3 20.726 20.879 21.374 0.00 0.00 H 3 -ATOM 42 C3 NAG 3 19.944 19.693 23.094 0.18 0.00 C 1 -ATOM 43 H3 NAG 3 19.312 19.946 23.945 0.00 0.00 H 3 -ATOM 44 O3 NAG 3 21.321 19.482 23.546 -0.68 10.00 O 1 -ATOM 45 H3O NAG 3 21.587 20.186 24.143 0.42 30.00 H 1 -ATOM 46 C2 NAG 3 19.479 18.404 22.368 0.48 0.00 C 1 -ATOM 47 H2 NAG 3 20.216 18.153 21.604 0.00 0.00 H 3 -ATOM 48 N2 NAG 3 19.368 17.308 23.370 -0.72 20.00 N 1 -ATOM 49 H2N NAG 3 19.161 17.576 24.321 0.30 0.00 H 4 -ATOM 50 C2N NAG 3 19.725 16.052 23.246 0.64 80.00 C 1 -ATOM 51 O2N NAG 3 20.252 15.762 22.231 -0.57 60.00 O 2 -ATOM 52 CME NAG 3 19.466 15.076 24.451 0.03 40.00 C 1 -ATOM 53 H3M NAG 3 19.131 14.094 24.118 0.00 0.00 H 5 -ATOM 54 H2M NAG 3 20.387 14.907 25.009 0.00 0.00 H 5 -ATOM 55 H1M NAG 3 18.673 15.397 25.126 0.00 0.00 H 5 -ATOM 56 O4 NAG 3 20.254 22.164 23.037 -0.47 40.00 O 3 -ATOM 57 C1 BMA 4 21.469 22.864 22.769 0.31 40.00 C 1 -ATOM 58 H1 BMA 4 21.624 22.829 21.691 0.00 0.00 H 2 -ATOM 59 O5 BMA 4 22.448 22.167 23.583 -0.39 30.00 O 3 -ATOM 60 C5 BMA 4 23.813 22.633 23.716 0.20 60.00 C 1 -ATOM 61 H5 BMA 4 24.330 22.403 22.785 0.00 0.00 H 3 -ATOM 62 C6 BMA 4 24.597 21.713 24.693 0.27 30.00 C 1 -ATOM 63 H62 BMA 4 24.283 21.821 25.732 0.00 0.00 H 3 -ATOM 64 H61 BMA 4 25.643 22.007 24.605 0.00 0.00 H 3 -ATOM 65 O6 BMA 4 24.466 20.268 24.378 -0.45 50.00 O 3 -ATOM 66 C4 BMA 4 23.804 24.077 24.218 0.34 90.00 C 1 -ATOM 67 H4 BMA 4 23.508 24.072 25.267 0.00 0.00 H 3 -ATOM 68 O4 BMA 4 25.212 24.475 24.158 -0.74 60.00 O 1 -ATOM 69 H4O BMA 4 25.454 24.207 23.269 0.44 30.00 H 1 -ATOM 70 C3 BMA 4 22.883 24.908 23.276 0.26 30.00 C 1 -ATOM 71 H3 BMA 4 23.284 24.840 22.265 0.00 0.00 H 3 -ATOM 72 C2 BMA 4 21.466 24.345 23.160 0.24 10.00 C 1 -ATOM 73 H2 BMA 4 20.935 24.838 22.345 0.00 0.00 H 3 -ATOM 74 O2 BMA 4 20.802 24.543 24.444 -0.66 40.00 O 1 -ATOM 75 H2O BMA 4 19.882 24.693 24.215 0.43 10.00 H 1 -ATOM 76 O3 BMA 4 22.798 26.314 23.747 -0.45 60.00 O 3 -ATOM 77 C1 MAN 5 22.645 27.310 22.719 0.43 30.00 C 1 -ATOM 78 H1 MAN 5 23.493 27.313 22.035 0.00 0.00 H 2 -ATOM 79 C2 MAN 5 22.570 28.776 23.333 0.24 50.00 C 1 -ATOM 80 H2 MAN 5 23.328 28.825 24.115 0.00 0.00 H 3 -ATOM 81 C3 MAN 5 21.204 29.198 23.969 0.25 20.00 C 1 -ATOM 82 H3 MAN 5 21.106 28.736 24.952 0.00 0.00 H 3 -ATOM 83 C4 MAN 5 20.033 28.875 22.988 0.32 60.00 C 1 -ATOM 84 H4 MAN 5 20.134 29.472 22.082 0.00 0.00 H 3 -ATOM 85 C5 MAN 5 20.150 27.407 22.591 0.27 60.00 C 1 -ATOM 86 H5 MAN 5 20.054 26.727 23.437 0.00 0.00 H 3 -ATOM 87 C6 MAN 5 19.044 26.971 21.619 0.26 60.00 C 1 -ATOM 88 H62 MAN 5 19.211 25.975 21.210 0.00 0.00 H 3 -ATOM 89 H61 MAN 5 18.109 26.949 22.178 0.00 0.00 H 3 -ATOM 90 O6 MAN 5 18.890 27.843 20.474 -0.68 80.00 O 1 -ATOM 91 H6O MAN 5 18.010 27.689 20.122 0.42 20.00 H 1 -ATOM 92 O5 MAN 5 21.415 27.093 21.960 -0.50 70.00 O 3 -ATOM 93 O4 MAN 5 18.806 29.098 23.623 -0.73 30.00 O 1 -ATOM 94 H4O MAN 5 18.867 29.904 24.140 0.43 80.00 H 1 -ATOM 95 O3 MAN 5 21.138 30.612 24.211 -0.69 60.00 O 1 -ATOM 96 H3O MAN 5 21.903 30.815 24.754 0.43 10.00 H 1 -ATOM 97 O2 MAN 5 22.929 29.689 22.285 -0.46 50.00 O 3 -ATOM 98 C1 MAN 6 24.250 30.339 22.403 0.43 30.00 C 1 -ATOM 99 H1 MAN 6 24.237 30.688 23.435 0.00 0.00 H 2 -ATOM 100 C2 MAN 6 24.401 31.489 21.412 0.24 50.00 C 1 -ATOM 101 H2 MAN 6 23.522 32.121 21.541 0.00 0.00 H 3 -ATOM 102 C3 MAN 6 24.320 30.845 19.949 0.25 20.00 C 1 -ATOM 103 H3 MAN 6 23.366 30.319 19.909 0.00 0.00 H 3 -ATOM 104 C4 MAN 6 25.459 29.824 19.719 0.32 60.00 C 1 -ATOM 105 H4 MAN 6 26.427 30.327 19.708 0.00 0.00 H 3 -ATOM 106 C5 MAN 6 25.355 28.691 20.778 0.27 60.00 C 1 -ATOM 107 H5 MAN 6 24.411 28.181 20.585 0.00 0.00 H 3 -ATOM 108 C6 MAN 6 26.562 27.721 20.779 0.26 60.00 C 1 -ATOM 109 H62 MAN 6 26.384 26.932 21.509 0.00 0.00 H 3 -ATOM 110 H61 MAN 6 26.755 27.175 19.856 0.00 0.00 H 3 -ATOM 111 O6 MAN 6 27.805 28.417 21.168 -0.68 80.00 O 1 -ATOM 112 H6O MAN 6 27.640 28.623 22.091 0.42 20.00 H 1 -ATOM 113 O5 MAN 6 25.221 29.321 22.136 -0.50 70.00 O 3 -ATOM 114 O4 MAN 6 25.327 29.245 18.429 -0.73 30.00 O 1 -ATOM 115 H4O MAN 6 25.198 29.928 17.766 0.43 80.00 H 1 -ATOM 116 O3 MAN 6 24.239 31.967 18.943 -0.69 60.00 O 1 -ATOM 117 H3O MAN 6 23.393 32.420 18.916 0.43 10.00 H 1 -ATOM 118 O2 MAN 6 25.717 32.247 21.572 -0.46 50.00 O 3 -ATOM 119 C1 MAN 7 26.038 32.870 22.819 0.43 30.00 C 1 -ATOM 120 H1 MAN 7 25.132 33.434 23.037 0.00 0.00 H 2 -ATOM 121 C2 MAN 7 27.339 33.787 22.674 0.24 50.00 C 1 -ATOM 122 H2 MAN 7 27.258 34.294 21.712 0.00 0.00 H 3 -ATOM 123 C3 MAN 7 28.600 32.893 22.705 0.25 20.00 C 1 -ATOM 124 H3 MAN 7 28.553 32.228 21.842 0.00 0.00 H 3 -ATOM 125 C4 MAN 7 28.694 31.815 23.803 0.32 60.00 C 1 -ATOM 126 H4 MAN 7 28.799 32.240 24.802 0.00 0.00 H 3 -ATOM 127 C5 MAN 7 27.432 30.950 23.759 0.27 60.00 C 1 -ATOM 128 H5 MAN 7 27.373 30.550 22.747 0.00 0.00 H 3 -ATOM 129 C6 MAN 7 27.337 29.745 24.684 0.26 60.00 C 1 -ATOM 130 H62 MAN 7 27.995 29.823 25.549 0.00 0.00 H 3 -ATOM 131 H61 MAN 7 26.303 29.605 24.997 0.00 0.00 H 3 -ATOM 132 O6 MAN 7 27.728 28.543 23.887 -0.68 80.00 O 1 -ATOM 133 H6O MAN 7 27.290 27.808 24.322 0.42 20.00 H 1 -ATOM 134 O5 MAN 7 26.256 31.855 23.887 -0.50 70.00 O 3 -ATOM 135 O4 MAN 7 29.899 30.923 23.623 -0.73 30.00 O 1 -ATOM 136 H4O MAN 7 30.682 31.470 23.717 0.43 80.00 H 1 -ATOM 137 O3 MAN 7 29.820 33.739 22.593 -0.69 60.00 O 1 -ATOM 138 H3O MAN 7 30.454 33.285 22.033 0.43 10.00 H 1 -ATOM 139 O2 MAN 7 27.447 34.729 23.755 -0.71 70.00 O 1 -ATOM 140 H2O MAN 7 28.346 35.018 23.582 0.44 60.00 H 1 -ATOM 141 C1 MAN 8 25.168 19.358 25.287 0.43 30.00 C 1 -ATOM 142 H1 MAN 8 26.184 19.753 25.316 0.00 0.00 H 2 -ATOM 143 C2 MAN 8 25.258 17.863 24.700 0.24 50.00 C 1 -ATOM 144 H2 MAN 8 25.531 18.004 23.654 0.00 0.00 H 3 -ATOM 145 O2 MAN 8 26.214 16.971 25.384 -0.71 70.00 O 1 -ATOM 146 H2O MAN 8 26.361 16.203 24.828 0.44 60.00 H 1 -ATOM 147 C3 MAN 8 23.812 17.227 24.763 0.25 20.00 C 1 -ATOM 148 H3 MAN 8 23.250 17.920 24.138 0.00 0.00 H 3 -ATOM 149 C4 MAN 8 23.196 17.361 26.157 0.32 60.00 C 1 -ATOM 150 H4 MAN 8 23.814 16.699 26.764 0.00 0.00 H 3 -ATOM 151 C5 MAN 8 23.234 18.799 26.809 0.27 60.00 C 1 -ATOM 152 H5 MAN 8 22.540 19.448 26.275 0.00 0.00 H 3 -ATOM 153 C6 MAN 8 22.842 18.977 28.282 0.26 60.00 C 1 -ATOM 154 H62 MAN 8 23.399 18.300 28.929 0.00 0.00 H 3 -ATOM 155 H61 MAN 8 23.032 20.011 28.570 0.00 0.00 H 3 -ATOM 156 O6 MAN 8 21.416 18.685 28.509 -0.46 0.00 O 3 -ATOM 157 O5 MAN 8 24.580 19.384 26.622 -0.50 70.00 O 3 -ATOM 158 O4 MAN 8 21.821 16.855 26.204 -0.73 30.00 O 1 -ATOM 159 H4O MAN 8 21.671 16.111 26.793 0.43 80.00 H 1 -ATOM 160 O3 MAN 8 23.775 15.807 24.291 -0.45 90.00 O 3 -ATOM 161 C1 MAN 9 24.457 15.292 23.143 0.43 30.00 C 1 -ATOM 162 H1 MAN 9 24.670 16.066 22.406 0.00 0.00 H 2 -ATOM 163 C2 MAN 9 23.688 14.018 22.629 0.24 50.00 C 1 -ATOM 164 H2 MAN 9 22.658 14.340 22.471 0.00 0.00 H 3 -ATOM 165 C3 MAN 9 23.688 12.914 23.672 0.25 20.00 C 1 -ATOM 166 H3 MAN 9 23.081 13.333 24.474 0.00 0.00 H 3 -ATOM 167 C4 MAN 9 25.073 12.492 24.228 0.32 60.00 C 1 -ATOM 168 H4 MAN 9 25.621 11.989 23.432 0.00 0.00 H 3 -ATOM 169 C5 MAN 9 25.871 13.730 24.686 0.27 60.00 C 1 -ATOM 170 H5 MAN 9 25.491 14.095 25.640 0.00 0.00 H 3 -ATOM 171 C6 MAN 9 27.384 13.421 24.745 0.26 60.00 C 1 -ATOM 172 H62 MAN 9 27.462 12.566 25.417 0.00 0.00 H 3 -ATOM 173 H61 MAN 9 27.785 12.995 23.826 0.00 0.00 H 3 -ATOM 174 O6 MAN 9 28.139 14.554 25.275 -0.68 80.00 O 1 -ATOM 175 H6O MAN 9 28.293 15.217 24.598 0.42 20.00 H 1 -ATOM 176 O5 MAN 9 25.739 14.785 23.662 -0.50 70.00 O 3 -ATOM 177 O4 MAN 9 24.926 11.513 25.341 -0.73 30.00 O 1 -ATOM 178 H4O MAN 9 24.479 10.746 24.976 0.43 80.00 H 1 -ATOM 179 O3 MAN 9 22.927 11.777 23.038 -0.69 60.00 O 1 -ATOM 180 H3O MAN 9 22.100 12.118 22.688 0.43 10.00 H 1 -ATOM 181 O2 MAN 9 24.326 13.614 21.386 -0.71 70.00 O 1 -ATOM 182 H2O MAN 9 23.932 12.802 21.056 0.44 60.00 H 1 -ATOM 183 C1 MAN 10 21.058 18.300 29.888 0.43 30.00 C 1 -ATOM 184 H1 MAN 10 21.608 17.428 30.242 0.00 0.00 H 2 -ATOM 185 C2 MAN 10 19.561 17.972 29.957 0.24 50.00 C 1 -ATOM 186 H2 MAN 10 19.308 17.285 29.150 0.00 0.00 H 3 -ATOM 187 C3 MAN 10 18.739 19.306 29.914 0.25 20.00 C 1 -ATOM 188 H3 MAN 10 19.019 19.701 28.937 0.00 0.00 H 3 -ATOM 189 C4 MAN 10 19.117 20.430 30.905 0.32 60.00 C 1 -ATOM 190 H4 MAN 10 18.875 20.095 31.914 0.00 0.00 H 3 -ATOM 191 C5 MAN 10 20.610 20.728 30.742 0.27 60.00 C 1 -ATOM 192 H5 MAN 10 20.703 21.159 29.745 0.00 0.00 H 3 -ATOM 193 C6 MAN 10 21.185 21.789 31.727 0.26 60.00 C 1 -ATOM 194 H62 MAN 10 22.229 21.966 31.467 0.00 0.00 H 3 -ATOM 195 H61 MAN 10 20.593 22.696 31.606 0.00 0.00 H 3 -ATOM 196 O6 MAN 10 21.062 21.445 33.137 -0.68 80.00 O 1 -ATOM 197 H6O MAN 10 21.508 22.162 33.594 0.42 20.00 H 1 -ATOM 198 O5 MAN 10 21.335 19.434 30.804 -0.50 70.00 O 3 -ATOM 199 O4 MAN 10 18.380 21.605 30.564 -0.73 30.00 O 1 -ATOM 200 H4O MAN 10 17.449 21.375 30.517 0.43 80.00 H 1 -ATOM 201 O3 MAN 10 17.349 18.917 29.923 -0.69 60.00 O 1 -ATOM 202 H3O MAN 10 17.157 18.605 30.811 0.43 10.00 H 1 -ATOM 203 O2 MAN 10 19.333 17.359 31.297 -0.71 70.00 O 1 -ATOM 204 H2O MAN 10 19.568 16.435 31.183 0.44 60.00 H 1 -END