NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
5911 | 1i5v | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H5* C 1 1H5' C 1 -9.050 -0.101 -8.369 2 2H5* C 1 2H5' C 1 -7.755 -1.151 -7.762 3 H4* C 1 H4' C 1 -10.531 -2.151 -8.550 4 H3* C 1 H3' C 1 -10.234 -0.439 -6.490 5 H1* C 1 H1' C 1 -9.742 -4.106 -5.795 6 1H4 C 1 1H4 C 1 -3.405 -5.051 -4.256 7 2H4 C 1 2H4 C 1 -4.248 -6.574 -3.995 8 H5 C 1 H5 C 1 -4.475 -3.116 -5.271 9 H6 C 1 H6 C 1 -6.572 -2.227 -6.041 10 H5T C 1 H5' C 1 -7.481 -2.750 -10.125 11 1H2* C 1 1H2' C 1 -8.171 -1.505 -5.789 12 2H2* C 1 2H2' C 1 -9.352 -2.039 -4.557 13 1H5* G 2 2H5' G 2 -12.082 1.801 -5.393 14 2H5* G 2 1H5' G 2 -10.911 0.611 -5.986 15 H4* G 2 H4' G 2 -11.374 0.881 -3.001 16 H3* G 2 H3' G 2 -10.509 3.111 -4.625 17 H1* G 2 H1' G 2 -8.786 0.846 -2.094 18 H8 G 2 H8 G 2 -7.220 0.681 -5.634 19 H1 G 2 H1 G 2 -3.949 -2.515 -1.138 20 1H2 G 2 1H2 G 2 -6.485 -1.185 0.981 21 2H2 G 2 2H2 G 2 -5.011 -2.129 0.921 22 1H2* G 2 1H2' G 2 -8.297 2.380 -4.672 23 2H2* G 2 2H2' G 2 -8.263 3.028 -2.996 24 1H5* A 3 1H5' A 3 -9.894 2.266 0.029 25 2H5* A 3 2H5' A 3 -10.302 3.855 0.715 26 H4* A 3 H4' A 3 -8.678 2.971 2.219 27 H3* A 3 H3' A 3 -8.114 5.266 0.600 28 H1* A 3 H1' A 3 -5.647 2.551 1.948 29 H8 A 3 H8 A 3 -6.046 3.371 -1.693 30 1H6 A 3 1H6 A 3 -1.158 -0.242 -2.817 31 2H6 A 3 2H6 A 3 -2.326 0.903 -3.460 32 H2 A 3 H2 A 3 -2.297 -0.700 1.525 33 2H2* A 3 1H2' A 3 -5.436 4.778 1.122 34 1H2* A 3 2H2' A 3 -6.233 4.306 -0.329 35 1H5* T 4 1H5' T 4 -6.268 3.552 4.056 36 2H5* T 4 2H5' T 4 -5.876 4.711 5.352 37 H4* T 4 H4' T 4 -4.167 2.969 5.421 38 H3* T 4 H3' T 4 -3.687 5.740 4.691 39 1H2* T 4 1H2' T 4 -2.561 5.226 2.802 40 2H2* T 4 2H2' T 4 -1.187 4.785 3.879 41 H1* T 4 H1' T 4 -1.844 2.499 3.877 42 H3 T 4 H3 T 4 0.423 1.925 0.015 43 1H5M T 4 1H5M T 4 -3.411 4.249 -2.018 44 2H5M T 4 2H5M T 4 -2.095 5.446 -1.892 45 3H5M T 4 3H5M T 4 -3.504 5.558 -0.802 46 H6 T 4 H6 T 4 -3.480 4.443 1.212 47 1H5* C 5 1H5' C 5 -0.704 2.704 6.601 48 2H5* C 5 2H5' C 5 -0.239 3.655 8.025 49 H4* C 5 H4' C 5 1.452 2.003 7.679 50 H3* C 5 H3' C 5 2.015 4.633 8.021 51 H1* C 5 H1' C 5 3.659 2.772 4.993 52 1H4 C 5 1H4 C 5 0.962 5.838 -0.160 53 2H4 C 5 2H4 C 5 2.229 4.726 -0.676 54 H5 C 5 H5 C 5 0.243 5.917 2.256 55 H6 C 5 H6 C 5 0.814 5.066 4.473 56 1H2* C 5 1H2' C 5 2.096 5.213 5.730 57 2H2* C 5 2H2' C 5 3.831 4.857 5.981 58 1H5* G 6 1H5' G 6 5.425 1.695 7.650 59 2H5* G 6 2H5' G 6 6.784 1.363 8.740 60 H4* G 6 H4' G 6 7.848 2.164 6.833 61 H3* G 6 H3' G 6 7.676 3.952 9.055 62 H1* G 6 H1' G 6 8.257 4.176 5.345 63 H8 G 6 H8 G 6 4.989 5.798 6.262 64 H1 G 6 H1 G 6 7.747 7.978 0.941 65 1H2 G 6 1H2 G 6 10.725 6.873 2.527 66 2H2 G 6 2H2 G 6 10.043 7.684 1.111 67 1H2* G 6 1H2' G 6 7.314 5.767 7.719 68 2H2* G 6 2H2' G 6 9.037 5.587 7.194 69 1H5* C 1 1H5' C 1 10.141 6.338 -6.841 70 2H5* C 1 2H5' C 1 8.987 6.432 -5.496 71 H4* C 1 H4' C 1 11.917 7.273 -5.298 72 H3* C 1 H3' C 1 11.335 4.713 -5.769 73 H1* C 1 H1' C 1 10.876 5.833 -2.095 74 1H4 C 1 1H4 C 1 4.391 6.453 -1.098 75 2H4 C 1 2H4 C 1 5.141 7.520 0.094 76 H5 C 1 H5 C 1 5.639 5.459 -2.954 77 H6 C 1 H6 C 1 7.839 5.072 -3.831 78 H5T C 1 H5' C 1 9.032 9.273 -5.192 79 1H2* C 1 1H2' C 1 9.316 4.778 -4.463 80 2H2* C 1 2H2' C 1 10.420 3.869 -3.385 81 1H5* G 2 2H5' G 2 12.390 1.083 -4.943 82 2H5* G 2 1H5' G 2 11.154 2.349 -5.143 83 H4* G 2 H4' G 2 11.319 0.625 -2.644 84 H3* G 2 H3' G 2 10.479 -0.272 -5.272 85 H1* G 2 H1' G 2 8.670 0.428 -2.015 86 H8 G 2 H8 G 2 7.386 2.673 -4.928 87 H1 G 2 H1 G 2 3.828 2.791 0.416 88 1H2 G 2 1H2 G 2 6.146 0.289 1.428 89 2H2 G 2 2H2 G 2 4.703 1.175 1.878 90 1H2* G 2 1H2' G 2 8.335 0.596 -5.030 91 2H2* G 2 2H2' G 2 8.086 -0.844 -3.982 92 1H5* A 3 1H5' A 3 9.424 -1.942 -1.056 93 2H5* A 3 2H5' A 3 9.739 -3.683 -1.234 94 H4* A 3 H4' A 3 8.057 -3.489 0.453 95 H3* A 3 H3' A 3 7.432 -4.738 -2.120 96 H1* A 3 H1' A 3 5.111 -2.851 0.400 97 H8 A 3 H8 A 3 5.781 -1.631 -3.207 98 1H6 A 3 1H6 A 3 1.147 2.363 -2.315 99 2H6 A 3 2H6 A 3 2.371 1.754 -3.425 100 H2 A 3 H2 A 3 1.714 -0.025 1.463 101 1H2* A 3 1H2' A 3 5.563 -3.600 -2.468 102 2H2* A 3 2H2' A 3 4.832 -4.580 -1.175 103 1H5* T 4 2H5' T 4 5.718 -4.801 1.713 104 2H5* T 4 1H5' T 4 5.485 -6.438 2.382 105 H4* T 4 H4' T 4 3.659 -5.066 3.266 106 H3* T 4 H3' T 4 3.328 -7.274 1.399 107 1H2* T 4 2H2' T 4 2.030 -5.827 -0.096 108 2H2* T 4 1H2' T 4 0.745 -6.202 0.970 109 H1* T 4 H1' T 4 1.242 -4.187 2.125 110 H3 T 4 H3 T 4 -0.623 -1.231 -0.763 111 1H5M T 4 1H5M T 4 1.631 -3.091 -4.349 112 2H5M T 4 2H5M T 4 3.242 -3.072 -3.607 113 3H5M T 4 3H5M T 4 2.320 -4.598 -3.688 114 H6 T 4 H6 T 4 2.640 -4.738 -1.139 115 1H5* C 5 1H5' C 5 0.153 -5.816 4.435 116 2H5* C 5 2H5' C 5 -0.303 -7.381 5.144 117 H4* C 5 H4' C 5 -2.200 -5.989 5.425 118 H3* C 5 H3' C 5 -2.223 -8.378 4.034 119 H1* C 5 H1' C 5 -4.046 -5.187 2.546 120 1H4 C 5 1H4 C 5 -1.002 -4.679 -3.214 121 2H4 C 5 2H4 C 5 -2.132 -3.337 -3.011 122 H5 C 5 H5 C 5 -0.443 -6.188 -1.298 123 H6 C 5 H6 C 5 -1.042 -6.740 0.984 124 1H2* C 5 1H2' C 5 -2.400 -7.583 1.879 125 2H2* C 5 2H2' C 5 -4.126 -7.463 2.230 126 1H5* G 6 2H5' G 6 -6.033 -6.593 5.351 127 2H5* G 6 1H5' G 6 -7.244 -7.692 6.056 128 H4* G 6 H4' G 6 -8.271 -5.836 4.686 129 H3* G 6 H3' G 6 -8.876 -8.549 4.697 130 H1* G 6 H1' G 6 -8.636 -6.399 1.526 131 H8 G 6 H8 G 6 -5.392 -8.138 2.197 132 H1 G 6 H1 G 6 -6.865 -7.385 -3.979 133 1H2 G 6 1H2 G 6 -10.182 -7.376 -2.717 134 2H2 G 6 2H2 G 6 -9.176 -7.260 -4.165 135 1H2* G 6 1H2' G 6 -7.781 -9.032 2.707 136 2H2* G 6 2H2' G 6 -9.430 -8.676 2.047 137 H13 PPZ 1 H13 UNK 1 7.282 4.982 0.119 138 H12 PPZ 1 H12 UNK 1 4.989 5.461 0.969 139 H11 PPZ 1 H11 UNK 1 4.282 4.527 3.157 140 H10 PPZ 1 H10 UNK 1 5.769 2.932 4.385 141 H6 PPZ 1 H6 UNK 1 12.717 2.109 3.152 142 H2 PPZ 1 H2 UNK 1 9.530 0.581 5.906 143 1H6 PPZ 1 1H6 UNK 1 11.442 3.325 0.904 144 2H6 PPZ 1 2H6 UNK 1 13.130 3.735 1.504 145 1H7 PPZ 1 1H7 UNK 1 11.091 5.437 1.245 146 2H7 PPZ 1 2H7 UNK 1 10.305 4.538 2.518 147 H8 PPZ 1 H8 UNK 1 12.163 5.051 3.849 148 H13 PPZ 2 H13 UNK 1 -6.972 -4.214 -3.279 149 H12 PPZ 2 H12 UNK 1 -4.768 -5.026 -2.452 150 H11 PPZ 2 H11 UNK 1 -4.445 -5.416 -0.024 151 H10 PPZ 2 H10 UNK 1 -6.237 -4.778 1.604 152 H6 PPZ 2 H6 UNK 1 -13.035 -3.928 -0.115 153 H2 PPZ 2 H2 UNK 1 -10.389 -3.757 3.499 154 1H6 PPZ 2 1H6 UNK 1 -11.385 -3.613 -2.431 155 2H6 PPZ 2 2H6 UNK 1 -13.015 -4.465 -2.407 156 1H7 PPZ 2 1H7 UNK 1 -10.640 -5.501 -3.137 157 2H7 PPZ 2 2H7 UNK 1 -10.213 -5.399 -1.452 158 H8 PPZ 2 H8 UNK 1 -12.094 -6.736 -1.026 Start of MODEL 2 1 1H5* C 1 1H5' C 1 -6.792 -0.305 -7.459 2 2H5* C 1 2H5' C 1 -6.293 -1.706 -6.494 3 H4* C 1 H4' C 1 -8.412 -1.778 -8.685 4 H3* C 1 H3' C 1 -8.836 -0.586 -6.329 5 H1* C 1 H1' C 1 -8.994 -4.467 -6.189 6 1H4 C 1 1H4 C 1 -3.069 -5.764 -3.495 7 2H4 C 1 2H4 C 1 -4.120 -7.112 -3.099 8 H5 C 1 H5 C 1 -3.789 -3.860 -4.799 9 H6 C 1 H6 C 1 -5.676 -2.854 -5.908 10 H5T C 1 H5' C 1 -4.166 -1.362 -8.207 11 1H2* C 1 1H2' C 1 -7.376 -2.125 -5.181 12 2H2* C 1 2H2' C 1 -8.990 -2.641 -4.625 13 1H5* G 2 2H5' G 2 -12.105 -0.781 -3.530 14 2H5* G 2 1H5' G 2 -12.464 0.874 -4.069 15 H4* G 2 H4' G 2 -10.776 0.664 -2.181 16 H3* G 2 H3' G 2 -10.500 2.318 -4.597 17 H1* G 2 H1' G 2 -8.249 0.807 -1.949 18 H8 G 2 H8 G 2 -6.960 0.191 -5.568 19 H1 G 2 H1 G 2 -3.563 -2.617 -0.915 20 1H2 G 2 1H2 G 2 -5.967 -0.977 1.159 21 2H2 G 2 2H2 G 2 -4.507 -1.938 1.154 22 2H2* G 2 1H2' G 2 -8.023 2.738 -3.331 23 1H2* G 2 2H2' G 2 -8.283 1.765 -4.820 24 1H5* A 3 1H5' A 3 -9.444 2.816 -0.107 25 2H5* A 3 2H5' A 3 -9.602 4.533 0.322 26 H4* A 3 H4' A 3 -7.903 3.577 1.756 27 H3* A 3 H3' A 3 -7.178 5.575 -0.295 28 H1* A 3 H1' A 3 -5.171 2.738 1.556 29 H8 A 3 H8 A 3 -5.415 3.255 -2.251 30 1H6 A 3 1H6 A 3 -1.598 0.495 -3.605 31 2H6 A 3 2H6 A 3 -0.411 -0.314 -2.662 32 H2 A 3 H2 A 3 -1.947 -0.627 1.505 33 1H2* A 3 1H2' A 3 -5.192 4.650 -0.752 34 2H2* A 3 2H2' A 3 -4.692 4.934 0.937 35 1H5* T 4 2H5' T 4 -6.036 4.332 3.415 36 2H5* T 4 1H5' T 4 -5.549 5.431 4.724 37 H4* T 4 H4' T 4 -4.421 3.202 4.878 38 H3* T 4 H3' T 4 -3.202 5.729 5.112 39 1H2* T 4 1H2' T 4 -2.155 5.571 2.991 40 2H2* T 4 2H2' T 4 -0.881 4.794 3.993 41 H1* T 4 H1' T 4 -1.766 2.606 3.552 42 H3 T 4 H3 T 4 0.456 1.942 -0.321 43 1H5M T 4 1H5M T 4 -1.621 6.443 -1.376 44 2H5M T 4 2H5M T 4 -3.252 5.721 -1.283 45 3H5M T 4 3H5M T 4 -2.083 5.147 -2.502 46 H6 T 4 H6 T 4 -2.883 5.124 1.082 47 1H5* C 5 1H5' C 5 -0.907 1.658 5.952 48 2H5* C 5 2H5' C 5 -0.674 2.026 7.673 49 H4* C 5 H4' C 5 0.908 0.345 7.141 50 H3* C 5 H3' C 5 1.646 2.668 8.310 51 H1* C 5 H1' C 5 3.592 1.667 4.982 52 1H4 C 5 1H4 C 5 1.218 6.022 0.650 53 2H4 C 5 2H4 C 5 2.111 4.774 -0.217 54 H5 C 5 H5 C 5 0.811 5.838 3.110 55 H6 C 5 H6 C 5 1.219 4.450 5.064 56 1H2* C 5 1H2' C 5 2.200 3.876 6.388 57 2H2* C 5 2H2' C 5 3.826 3.174 6.708 58 1H5* G 6 1H5' G 6 5.566 0.921 7.290 59 2H5* G 6 2H5' G 6 6.699 1.058 8.657 60 H4* G 6 H4' G 6 7.736 2.059 6.679 61 H3* G 6 H3' G 6 7.034 3.634 8.961 62 H1* G 6 H1' G 6 7.670 4.213 5.289 63 H8 G 6 H8 G 6 4.061 4.809 6.106 64 H1 G 6 H1 G 6 6.388 8.147 1.184 65 1H2 G 6 1H2 G 6 9.431 7.792 2.927 66 2H2 G 6 2H2 G 6 8.670 8.367 1.439 67 1H2* G 6 1H2' G 6 6.406 5.448 7.728 68 2H2* G 6 2H2' G 6 8.125 5.600 7.212 69 1H5* C 1 1H5' C 1 10.296 7.267 -6.148 70 2H5* C 1 2H5' C 1 8.958 7.317 -4.980 71 H4* C 1 H4' C 1 11.921 7.345 -4.236 72 H3* C 1 H3' C 1 10.763 5.178 -5.349 73 H1* C 1 H1' C 1 10.097 5.687 -1.513 74 1H4 C 1 1H4 C 1 3.735 6.345 -1.049 75 2H4 C 1 2H4 C 1 4.237 7.533 0.147 76 H5 C 1 H5 C 1 5.138 5.444 -2.743 77 H6 C 1 H6 C 1 7.407 5.140 -3.418 78 H5T C 1 H5' C 1 9.552 9.886 -3.879 79 1H2* C 1 1H2' C 1 8.755 5.371 -4.189 80 2H2* C 1 2H2' C 1 9.542 4.097 -3.216 81 1H5* G 2 2H5' G 2 11.905 0.925 -5.554 82 2H5* G 2 1H5' G 2 10.579 1.612 -6.515 83 H4* G 2 H4' G 2 10.511 0.739 -3.609 84 H3* G 2 H3' G 2 9.257 -0.208 -6.164 85 H1* G 2 H1' G 2 8.334 0.828 -2.643 86 H8 G 2 H8 G 2 6.713 3.165 -5.257 87 H1 G 2 H1 G 2 3.593 2.659 0.338 88 1H2 G 2 1H2 G 2 5.997 0.114 0.913 89 2H2 G 2 2H2 G 2 4.595 0.937 1.559 90 2H2* G 2 1H2' G 2 7.472 -0.880 -4.022 91 1H2* G 2 2H2' G 2 7.177 0.267 -5.377 92 1H5* A 3 1H5' A 3 9.220 -2.407 -2.046 93 2H5* A 3 2H5' A 3 9.360 -4.132 -2.444 94 H4* A 3 H4' A 3 7.957 -3.931 -0.480 95 H3* A 3 H3' A 3 7.184 -5.345 -2.719 96 H1* A 3 H1' A 3 4.878 -3.213 -0.615 97 H8 A 3 H8 A 3 5.673 -1.440 -4.002 98 1H6 A 3 1H6 A 3 0.976 2.273 -2.710 99 2H6 A 3 2H6 A 3 2.189 1.740 -3.864 100 H2 A 3 H2 A 3 1.702 -0.369 0.921 101 1H2* A 3 1H2' A 3 5.750 -3.583 -3.504 102 2H2* A 3 2H2' A 3 4.596 -4.594 -2.554 103 1H5* T 4 1H5' T 4 5.915 -5.693 1.463 104 2H5* T 4 2H5' T 4 5.358 -7.046 2.465 105 H4* T 4 H4' T 4 3.660 -5.412 2.685 106 H3* T 4 H3' T 4 3.069 -7.827 1.119 107 1H2* T 4 1H2' T 4 2.127 -6.520 -0.564 108 2H2* T 4 2H2' T 4 0.732 -6.358 0.564 109 H1* T 4 H1' T 4 1.677 -4.418 1.567 110 H3 T 4 H3 T 4 -0.454 -1.613 -1.134 111 1H5M T 4 1H5M T 4 3.399 -3.742 -4.146 112 2H5M T 4 2H5M T 4 1.974 -2.953 -4.863 113 3H5M T 4 3H5M T 4 1.960 -4.708 -4.568 114 H6 T 4 H6 T 4 2.912 -4.981 -1.879 115 1H5* C 5 1H5' C 5 0.203 -5.818 4.414 116 2H5* C 5 2H5' C 5 -0.219 -7.342 5.220 117 H4* C 5 H4' C 5 -1.902 -5.789 5.810 118 H3* C 5 H3' C 5 -2.542 -8.179 4.674 119 H1* C 5 H1' C 5 -4.040 -4.873 2.900 120 1H4 C 5 1H4 C 5 -1.015 -5.285 -2.849 121 2H4 C 5 2H4 C 5 -1.933 -3.774 -2.728 122 H5 C 5 H5 C 5 -0.860 -6.841 -0.873 123 H6 C 5 H6 C 5 -1.482 -7.081 1.473 124 1H2* C 5 1H2' C 5 -2.853 -7.539 2.462 125 2H2* C 5 2H2' C 5 -4.486 -7.107 3.018 126 1H5* G 6 2H5' G 6 -5.926 -5.399 5.550 127 2H5* G 6 1H5' G 6 -7.220 -6.151 6.510 128 H4* G 6 H4' G 6 -8.027 -4.393 4.880 129 H3* G 6 H3' G 6 -9.236 -6.783 5.491 130 H1* G 6 H1' G 6 -8.719 -5.632 1.847 131 H8 G 6 H8 G 6 -5.831 -7.726 3.060 132 H1 G 6 H1 G 6 -6.755 -7.608 -3.260 133 1H2 G 6 1H2 G 6 -10.114 -6.982 -2.318 134 2H2 G 6 2H2 G 6 -8.999 -7.190 -3.675 135 1H2* G 6 1H2' G 6 -8.314 -7.980 3.690 136 2H2* G 6 2H2' G 6 -9.885 -7.471 2.956 137 H13 PPZ 1 H13 UNK 1 7.405 5.153 -0.047 138 H12 PPZ 1 H12 UNK 1 4.978 5.079 0.522 139 H11 PPZ 1 H11 UNK 1 4.229 3.819 2.505 140 H10 PPZ 1 H10 UNK 1 5.892 2.630 3.961 141 H6 PPZ 1 H6 UNK 1 12.819 4.017 3.868 142 H2 PPZ 1 H2 UNK 1 9.911 1.372 6.053 143 1H6 PPZ 1 1H6 UNK 1 12.864 5.781 2.302 144 2H6 PPZ 1 2H6 UNK 1 11.550 4.834 1.427 145 1H7 PPZ 1 1H7 UNK 1 10.390 6.633 1.716 146 2H7 PPZ 1 2H7 UNK 1 9.824 5.458 2.865 147 H8 PPZ 1 H8 UNK 1 11.146 6.534 4.460 148 H13 PPZ 2 H13 UNK 1 -6.587 -4.387 -3.040 149 H12 PPZ 2 H12 UNK 1 -4.565 -5.341 -1.945 150 H11 PPZ 2 H11 UNK 1 -4.444 -5.423 0.535 151 H10 PPZ 2 H10 UNK 1 -6.208 -4.302 1.911 152 H6 PPZ 2 H6 UNK 1 -12.700 -2.845 -0.377 153 H2 PPZ 2 H2 UNK 1 -10.221 -2.379 3.329 154 1H6 PPZ 2 1H6 UNK 1 -10.941 -3.166 -2.597 155 2H6 PPZ 2 2H6 UNK 1 -12.650 -3.824 -2.518 156 1H7 PPZ 2 1H7 UNK 1 -10.326 -5.161 -2.906 157 2H7 PPZ 2 2H7 UNK 1 -10.037 -4.876 -1.214 158 H8 PPZ 2 H8 UNK 1 -12.110 -5.947 -0.838 Start of MODEL 3 1 1H5* C 1 2H5' C 1 -9.357 -2.722 -9.512 2 2H5* C 1 1H5' C 1 -8.567 -2.931 -7.930 3 H4* C 1 H4' C 1 -11.561 -3.164 -8.469 4 H3* C 1 H3' C 1 -10.280 -0.818 -8.201 5 H1* C 1 H1' C 1 -10.379 -2.985 -4.698 6 1H4 C 1 1H4 C 1 -4.092 -4.312 -4.722 7 2H4 C 1 2H4 C 1 -4.732 -5.934 -4.496 8 H5 C 1 H5 C 1 -5.404 -2.434 -5.429 9 H6 C 1 H6 C 1 -7.626 -1.644 -5.785 10 H5T C 1 H5' C 1 -7.929 -5.303 -9.242 11 1H2* C 1 1H2' C 1 -8.809 -1.280 -6.486 12 2H2* C 1 2H2' C 1 -10.157 -0.779 -5.432 13 1H5* G 2 1H5' G 2 -12.001 -0.324 -4.366 14 2H5* G 2 2H5' G 2 -12.701 1.303 -4.219 15 H4* G 2 H4' G 2 -11.055 0.998 -2.462 16 H3* G 2 H3' G 2 -10.667 3.073 -4.478 17 H1* G 2 H1' G 2 -8.528 1.175 -2.081 18 H8 G 2 H8 G 2 -6.975 0.901 -5.640 19 H1 G 2 H1 G 2 -3.992 -2.461 -1.040 20 1H2 G 2 1H2 G 2 -6.526 -1.018 0.988 21 2H2 G 2 2H2 G 2 -5.080 -2.003 0.988 22 1H2* G 2 1H2' G 2 -8.481 2.360 -4.877 23 2H2* G 2 2H2' G 2 -8.142 3.222 -3.334 24 1H5* A 3 2H5' A 3 -9.744 3.017 0.203 25 2H5* A 3 1H5' A 3 -9.799 4.706 0.752 26 H4* A 3 H4' A 3 -8.229 3.465 2.153 27 H3* A 3 H3' A 3 -7.340 5.690 0.421 28 H1* A 3 H1' A 3 -5.468 2.541 1.880 29 H8 A 3 H8 A 3 -5.721 3.641 -1.794 30 1H6 A 3 1H6 A 3 -1.197 -0.319 -3.046 31 2H6 A 3 2H6 A 3 -2.292 0.927 -3.625 32 H2 A 3 H2 A 3 -2.255 -0.749 1.339 33 1H2* A 3 1H2' A 3 -5.394 4.778 -0.102 34 2H2* A 3 2H2' A 3 -4.935 4.794 1.619 35 1H5* T 4 1H5' T 4 -6.071 3.877 3.777 36 2H5* T 4 2H5' T 4 -5.696 4.841 5.225 37 H4* T 4 H4' T 4 -4.255 2.866 5.242 38 H3* T 4 H3' T 4 -3.310 5.594 5.124 39 1H2* T 4 2H2' T 4 -2.039 5.046 3.091 40 2H2* T 4 1H2' T 4 -0.873 4.506 4.227 41 H1* T 4 H1' T 4 -1.769 2.318 3.941 42 H3 T 4 H3 T 4 0.391 1.560 -0.027 43 1H5M T 4 1H5M T 4 -3.149 4.929 -1.458 44 2H5M T 4 2H5M T 4 -1.491 5.412 -1.866 45 3H5M T 4 3H5M T 4 -2.327 6.178 -0.487 46 H6 T 4 H6 T 4 -2.699 4.843 1.613 47 1H5* C 5 2H5' C 5 -0.762 1.849 6.239 48 2H5* C 5 1H5' C 5 -0.591 2.400 7.917 49 H4* C 5 H4' C 5 1.209 0.932 7.621 50 H3* C 5 H3' C 5 1.632 3.497 8.369 51 H1* C 5 H1' C 5 3.694 2.212 5.259 52 1H4 C 5 1H4 C 5 1.310 5.566 0.207 53 2H4 C 5 2H4 C 5 2.358 4.297 -0.411 54 H5 C 5 H5 C 5 0.520 5.574 2.567 55 H6 C 5 H6 C 5 0.872 4.570 4.735 56 1H2* C 5 1H2' C 5 1.922 4.393 6.230 57 2H2* C 5 2H2' C 5 3.651 4.086 6.606 58 1H5* G 6 1H5' G 6 5.552 1.762 7.443 59 2H5* G 6 2H5' G 6 6.737 1.978 8.754 60 H4* G 6 H4' G 6 7.797 2.526 6.597 61 H3* G 6 H3' G 6 7.408 4.433 8.686 62 H1* G 6 H1' G 6 7.916 4.538 4.964 63 H8 G 6 H8 G 6 4.430 5.507 5.760 64 H1 G 6 H1 G 6 7.001 8.254 0.609 65 1H2 G 6 1H2 G 6 10.012 7.849 2.433 66 2H2 G 6 2H2 G 6 9.294 8.431 0.927 67 1H2* G 6 1H2' G 6 6.894 6.140 7.301 68 2H2* G 6 2H2' G 6 8.600 6.085 6.715 69 1H5* C 1 1H5' C 1 11.442 5.747 -6.850 70 2H5* C 1 2H5' C 1 9.815 5.814 -6.137 71 H4* C 1 H4' C 1 12.292 7.084 -4.895 72 H3* C 1 H3' C 1 11.880 4.375 -5.008 73 H1* C 1 H1' C 1 10.769 6.419 -2.097 74 1H4 C 1 1H4 C 1 4.191 6.110 -1.595 75 2H4 C 1 2H4 C 1 4.693 7.279 -0.375 76 H5 C 1 H5 C 1 5.666 5.291 -3.346 77 H6 C 1 H6 C 1 7.961 5.130 -4.036 78 H5T C 1 H5' C 1 11.791 8.541 -7.244 79 1H2* C 1 1H2' C 1 9.596 4.621 -4.264 80 2H2* C 1 2H2' C 1 10.430 4.066 -2.780 81 1H5* G 2 2H5' G 2 13.014 1.290 -3.679 82 2H5* G 2 1H5' G 2 11.797 2.424 -4.314 83 H4* G 2 H4' G 2 11.361 0.621 -1.883 84 H3* G 2 H3' G 2 11.180 -0.082 -4.692 85 H1* G 2 H1' G 2 8.811 0.288 -1.851 86 H8 G 2 H8 G 2 7.684 2.698 -4.697 87 H1 G 2 H1 G 2 3.868 2.468 0.475 88 1H2 G 2 1H2 G 2 6.286 0.088 1.536 89 2H2 G 2 2H2 G 2 4.772 0.865 1.941 90 2H2* G 2 1H2' G 2 8.563 -0.725 -4.069 91 1H2* G 2 2H2' G 2 9.019 0.837 -4.840 92 1H5* A 3 1H5' A 3 9.596 -2.464 -0.827 93 2H5* A 3 2H5' A 3 9.837 -4.163 -1.286 94 H4* A 3 H4' A 3 7.983 -4.124 0.241 95 H3* A 3 H3' A 3 7.605 -4.871 -2.556 96 H1* A 3 H1' A 3 5.132 -3.341 0.098 97 H8 A 3 H8 A 3 5.960 -1.655 -3.287 98 1H6 A 3 1H6 A 3 1.131 2.037 -2.268 99 2H6 A 3 2H6 A 3 2.371 1.489 -3.389 100 H2 A 3 H2 A 3 1.872 -0.362 1.483 101 1H2* A 3 1H2' A 3 5.714 -3.665 -2.828 102 2H2* A 3 2H2' A 3 4.918 -4.810 -1.718 103 1H5* T 4 1H5' T 4 5.823 -5.551 1.130 104 2H5* T 4 2H5' T 4 5.323 -7.198 1.582 105 H4* T 4 H4' T 4 3.879 -5.532 2.722 106 H3* T 4 H3' T 4 2.985 -7.653 0.981 107 1H2* T 4 1H2' T 4 1.965 -6.172 -0.488 108 2H2* T 4 2H2' T 4 0.639 -6.207 0.711 109 H1* T 4 H1' T 4 1.515 -4.257 1.831 110 H3 T 4 H3 T 4 -0.688 -1.452 -0.971 111 1H5M T 4 1H5M T 4 3.188 -2.809 -3.980 112 2H5M T 4 2H5M T 4 1.581 -3.154 -4.658 113 3H5M T 4 3H5M T 4 2.563 -4.483 -3.987 114 H6 T 4 H6 T 4 2.876 -4.631 -1.562 115 1H5* C 5 2H5' C 5 0.310 -5.507 4.180 116 2H5* C 5 1H5' C 5 0.023 -6.984 5.120 117 H4* C 5 H4' C 5 -1.678 -5.477 5.757 118 H3* C 5 H3' C 5 -2.242 -7.966 4.825 119 H1* C 5 H1' C 5 -4.152 -4.919 3.118 120 1H4 C 5 1H4 C 5 -1.323 -4.917 -2.847 121 2H4 C 5 2H4 C 5 -2.343 -3.490 -2.704 122 H5 C 5 H5 C 5 -0.956 -6.450 -0.917 123 H6 C 5 H6 C 5 -1.549 -6.851 1.409 124 1H2* C 5 1H2' C 5 -2.689 -7.440 2.599 125 2H2* C 5 2H2' C 5 -4.355 -7.197 3.229 126 1H5* G 6 1H5' G 6 -6.107 -5.918 5.221 127 2H5* G 6 2H5' G 6 -7.324 -6.900 6.072 128 H4* G 6 H4' G 6 -8.284 -6.013 3.979 129 H3* G 6 H3' G 6 -7.962 -8.793 4.525 130 H1* G 6 H1' G 6 -8.309 -6.667 1.438 131 H8 G 6 H8 G 6 -4.826 -7.954 1.692 132 H1 G 6 H1 G 6 -7.059 -7.028 -4.217 133 1H2 G 6 1H2 G 6 -10.171 -7.702 -2.668 134 2H2 G 6 2H2 G 6 -9.371 -7.234 -4.173 135 1H2* G 6 1H2' G 6 -7.307 -9.327 2.425 136 2H2* G 6 2H2' G 6 -8.992 -8.950 1.899 137 H13 PPZ 1 H13 UNK 1 7.322 5.297 -0.173 138 H12 PPZ 1 H12 UNK 1 4.916 5.319 0.459 139 H11 PPZ 1 H11 UNK 1 4.181 4.158 2.519 140 H10 PPZ 1 H10 UNK 1 5.835 2.895 3.914 141 H6 PPZ 1 H6 UNK 1 12.854 3.688 3.489 142 H2 PPZ 1 H2 UNK 1 9.826 1.384 5.841 143 1H6 PPZ 1 1H6 UNK 1 11.638 4.467 1.011 144 2H6 PPZ 1 2H6 UNK 1 13.103 5.281 1.780 145 1H7 PPZ 1 1H7 UNK 1 10.831 6.493 1.183 146 2H7 PPZ 1 2H7 UNK 1 10.063 5.461 2.367 147 H8 PPZ 1 H8 UNK 1 11.488 6.364 3.949 148 H13 PPZ 2 H13 UNK 1 -7.549 -4.048 -3.197 149 H12 PPZ 2 H12 UNK 1 -5.176 -4.596 -2.690 150 H11 PPZ 2 H11 UNK 1 -4.489 -4.993 -0.349 151 H10 PPZ 2 H10 UNK 1 -6.158 -4.806 1.512 152 H6 PPZ 2 H6 UNK 1 -13.164 -4.959 0.541 153 H2 PPZ 2 H2 UNK 1 -10.201 -4.685 3.898 154 1H6 PPZ 2 1H6 UNK 1 -11.837 -4.174 -1.870 155 2H6 PPZ 2 2H6 UNK 1 -13.305 -5.279 -1.786 156 1H7 PPZ 2 1H7 UNK 1 -10.958 -5.892 -2.872 157 2H7 PPZ 2 2H7 UNK 1 -10.281 -5.768 -1.269 158 H8 PPZ 2 H8 UNK 1 -11.734 -7.447 -0.616 Start of MODEL 4 1 1H5* C 1 1H5' C 1 -5.927 -2.806 -9.554 2 2H5* C 1 2H5' C 1 -6.587 -1.159 -9.547 3 H4* C 1 H4' C 1 -8.388 -2.814 -9.563 4 H3* C 1 H3' C 1 -8.486 -0.661 -7.951 5 H1* C 1 H1' C 1 -9.031 -4.139 -6.384 6 1H4 C 1 1H4 C 1 -3.182 -5.664 -3.545 7 2H4 C 1 2H4 C 1 -4.250 -7.033 -3.268 8 H5 C 1 H5 C 1 -3.871 -3.678 -4.776 9 H6 C 1 H6 C 1 -5.691 -2.648 -5.996 10 H5T C 1 H5' C 1 -4.177 -1.322 -7.925 11 1H2* C 1 1H2' C 1 -7.182 -1.741 -6.221 12 2H2* C 1 2H2' C 1 -8.848 -1.879 -5.561 13 1H5* G 2 1H5' G 2 -11.160 1.523 -6.021 14 2H5* G 2 2H5' G 2 -9.526 1.005 -6.496 15 H4* G 2 H4' G 2 -10.678 0.752 -3.678 16 H3* G 2 H3' G 2 -9.634 3.073 -4.937 17 H1* G 2 H1' G 2 -8.040 0.783 -2.382 18 H8 G 2 H8 G 2 -6.205 0.480 -5.826 19 H1 G 2 H1 G 2 -3.505 -2.697 -0.958 20 1H2 G 2 1H2 G 2 -5.959 -0.941 0.934 21 2H2 G 2 2H2 G 2 -4.593 -2.033 1.019 22 1H2* G 2 1H2' G 2 -7.411 2.271 -4.959 23 2H2* G 2 2H2' G 2 -7.439 2.943 -3.291 24 1H5* A 3 2H5' A 3 -9.331 2.317 -0.210 25 2H5* A 3 1H5' A 3 -9.764 3.908 0.454 26 H4* A 3 H4' A 3 -8.164 2.924 1.974 27 H3* A 3 H3' A 3 -7.634 5.358 0.538 28 H1* A 3 H1' A 3 -5.105 2.586 1.733 29 H8 A 3 H8 A 3 -5.575 3.477 -2.016 30 1H6 A 3 1H6 A 3 -0.897 -0.340 -3.173 31 2H6 A 3 2H6 A 3 -2.019 0.870 -3.781 32 H2 A 3 H2 A 3 -1.915 -0.675 1.228 33 1H2* A 3 1H2' A 3 -5.645 4.691 -0.342 34 2H2* A 3 2H2' A 3 -4.989 4.892 1.312 35 1H5* T 4 1H5' T 4 -5.912 3.757 4.147 36 2H5* T 4 2H5' T 4 -5.389 4.843 5.456 37 H4* T 4 H4' T 4 -3.805 2.935 5.180 38 H3* T 4 H3' T 4 -3.068 5.759 4.963 39 1H2* T 4 1H2' T 4 -1.929 5.424 2.989 40 2H2* T 4 2H2' T 4 -0.686 4.601 3.982 41 H1* T 4 H1' T 4 -1.639 2.483 3.648 42 H3 T 4 H3 T 4 0.419 1.794 -0.295 43 1H5M T 4 1H5M T 4 -2.573 6.235 -0.864 44 2H5M T 4 2H5M T 4 -1.742 5.456 -2.243 45 3H5M T 4 3H5M T 4 -3.343 4.879 -1.729 46 H6 T 4 H6 T 4 -2.892 4.937 1.209 47 1H5* C 5 2H5' C 5 -0.730 2.319 6.883 48 2H5* C 5 1H5' C 5 -0.122 2.983 8.412 49 H4* C 5 H4' C 5 1.182 1.048 7.817 50 H3* C 5 H3' C 5 2.354 3.382 8.570 51 H1* C 5 H1' C 5 3.582 1.835 5.130 52 1H4 C 5 1H4 C 5 0.998 5.949 0.682 53 2H4 C 5 2H4 C 5 1.857 4.625 -0.123 54 H5 C 5 H5 C 5 0.818 6.001 3.191 55 H6 C 5 H6 C 5 1.388 4.779 5.213 56 1H2* C 5 1H2' C 5 2.554 4.301 6.423 57 2H2* C 5 2H2' C 5 4.172 3.530 6.560 58 1H5* G 6 2H5' G 6 6.900 -0.059 6.175 59 2H5* G 6 1H5' G 6 7.378 0.371 7.831 60 H4* G 6 H4' G 6 8.266 1.659 5.639 61 H3* G 6 H3' G 6 7.936 2.540 8.356 62 H1* G 6 H1' G 6 7.989 3.884 4.838 63 H8 G 6 H8 G 6 4.716 4.651 6.527 64 H1 G 6 H1 G 6 6.343 8.265 1.543 65 1H2 G 6 1H2 G 6 9.646 7.448 2.540 66 2H2 G 6 2H2 G 6 8.654 8.292 1.344 67 1H2* G 6 1H2' G 6 7.440 4.681 7.698 68 2H2* G 6 2H2' G 6 9.021 4.757 6.844 69 1H5* C 1 1H5' C 1 7.256 5.293 -5.212 70 2H5* C 1 2H5' C 1 7.165 6.831 -6.090 71 H4* C 1 H4' C 1 9.669 7.099 -5.695 72 H3* C 1 H3' C 1 9.803 4.545 -4.871 73 H1* C 1 H1' C 1 9.305 7.169 -2.188 74 1H4 C 1 1H4 C 1 3.004 6.628 -0.247 75 2H4 C 1 2H4 C 1 3.815 7.609 0.967 76 H5 C 1 H5 C 1 4.028 5.925 -2.304 77 H6 C 1 H6 C 1 6.131 5.748 -3.473 78 H5T C 1 H5' C 1 8.893 3.908 -7.050 79 1H2* C 1 1H2' C 1 7.834 4.829 -3.455 80 2H2* C 1 2H2' C 1 9.185 4.741 -2.282 81 1H5* G 2 1H5' G 2 11.765 2.283 -4.499 82 2H5* G 2 2H5' G 2 10.148 3.027 -4.469 83 H4* G 2 H4' G 2 11.175 0.995 -2.435 84 H3* G 2 H3' G 2 10.526 0.259 -4.977 85 H1* G 2 H1' G 2 7.964 0.230 -2.312 86 H8 G 2 H8 G 2 7.007 3.118 -4.667 87 H1 G 2 H1 G 2 3.451 2.646 0.648 88 1H2 G 2 1H2 G 2 5.840 0.111 1.420 89 2H2 G 2 2H2 G 2 4.366 0.888 1.946 90 2H2* G 2 1H2' G 2 7.875 -0.041 -4.710 91 1H2* G 2 2H2' G 2 8.493 1.633 -4.955 92 1H5* A 3 1H5' A 3 9.298 -2.439 -1.219 93 2H5* A 3 2H5' A 3 9.436 -4.095 -1.845 94 H4* A 3 H4' A 3 7.946 -4.039 0.119 95 H3* A 3 H3' A 3 7.364 -5.372 -2.205 96 H1* A 3 H1' A 3 4.818 -3.315 -0.284 97 H8 A 3 H8 A 3 5.876 -1.521 -3.589 98 1H6 A 3 1H6 A 3 1.156 2.268 -2.505 99 2H6 A 3 2H6 A 3 2.404 1.721 -3.617 100 H2 A 3 H2 A 3 1.698 -0.373 1.143 101 1H2* A 3 1H2' A 3 5.983 -3.603 -3.072 102 2H2* A 3 2H2' A 3 4.767 -4.650 -2.247 103 1H5* T 4 1H5' T 4 5.657 -5.837 1.800 104 2H5* T 4 2H5' T 4 4.989 -7.209 2.704 105 H4* T 4 H4' T 4 3.340 -5.531 2.870 106 H3* T 4 H3' T 4 2.781 -7.871 1.186 107 1H2* T 4 1H2' T 4 1.920 -6.486 -0.474 108 2H2* T 4 2H2' T 4 0.500 -6.309 0.613 109 H1* T 4 H1' T 4 1.471 -4.412 1.688 110 H3 T 4 H3 T 4 -0.434 -1.481 -1.110 111 1H5M T 4 1H5M T 4 3.363 -4.173 -3.901 112 2H5M T 4 2H5M T 4 2.595 -2.681 -4.505 113 3H5M T 4 3H5M T 4 1.741 -4.231 -4.640 114 H6 T 4 H6 T 4 2.839 -4.962 -1.703 115 1H5* C 5 2H5' C 5 0.089 -6.185 4.619 116 2H5* C 5 1H5' C 5 -0.617 -7.629 5.371 117 H4* C 5 H4' C 5 -2.009 -5.699 5.854 118 H3* C 5 H3' C 5 -3.060 -8.024 4.991 119 H1* C 5 H1' C 5 -3.988 -4.795 2.972 120 1H4 C 5 1H4 C 5 -0.911 -5.479 -2.812 121 2H4 C 5 2H4 C 5 -1.748 -3.920 -2.741 122 H5 C 5 H5 C 5 -0.887 -6.995 -0.810 123 H6 C 5 H6 C 5 -1.587 -7.171 1.515 124 1H2* C 5 1H2' C 5 -2.840 -7.548 2.675 125 2H2* C 5 2H2' C 5 -4.552 -7.055 2.923 126 1H5* G 6 2H5' G 6 -6.129 -4.621 5.433 127 2H5* G 6 1H5' G 6 -7.647 -4.569 6.344 128 H4* G 6 H4' G 6 -8.341 -4.489 4.130 129 H3* G 6 H3' G 6 -8.822 -6.926 5.528 130 H1* G 6 H1' G 6 -8.577 -5.808 1.939 131 H8 G 6 H8 G 6 -5.689 -8.072 2.837 132 H1 G 6 H1 G 6 -6.869 -7.463 -3.395 133 1H2 G 6 1H2 G 6 -10.172 -6.879 -2.326 134 2H2 G 6 2H2 G 6 -9.082 -6.944 -3.714 135 1H2* G 6 1H2' G 6 -8.194 -8.206 3.720 136 2H2* G 6 2H2' G 6 -9.761 -7.682 2.987 137 H13 PPZ 1 H13 UNK 1 6.496 5.511 0.019 138 H12 PPZ 1 H12 UNK 1 4.322 5.499 1.230 139 H11 PPZ 1 H11 UNK 1 4.056 4.068 3.240 140 H10 PPZ 1 H10 UNK 1 5.874 2.484 3.906 141 H6 PPZ 1 H6 UNK 1 12.607 3.192 1.952 142 H2 PPZ 1 H2 UNK 1 10.055 0.475 4.460 143 1H6 PPZ 1 1H6 UNK 1 12.500 5.205 0.733 144 2H6 PPZ 1 2H6 UNK 1 10.878 4.574 0.141 145 1H7 PPZ 1 1H7 UNK 1 10.093 6.378 1.002 146 2H7 PPZ 1 2H7 UNK 1 9.721 5.094 2.116 147 H8 PPZ 1 H8 UNK 1 11.592 5.791 3.345 148 H13 PPZ 2 H13 UNK 1 -6.700 -4.164 -2.834 149 H12 PPZ 2 H12 UNK 1 -4.685 -5.350 -1.973 150 H11 PPZ 2 H11 UNK 1 -4.412 -5.677 0.472 151 H10 PPZ 2 H10 UNK 1 -5.998 -4.580 2.068 152 H6 PPZ 2 H6 UNK 1 -12.568 -2.982 0.438 153 H2 PPZ 2 H2 UNK 1 -9.820 -2.583 3.917 154 1H6 PPZ 2 1H6 UNK 1 -11.112 -3.091 -1.995 155 2H6 PPZ 2 2H6 UNK 1 -12.710 -3.920 -1.702 156 1H7 PPZ 2 1H7 UNK 1 -10.578 -5.198 -2.499 157 2H7 PPZ 2 2H7 UNK 1 -9.742 -4.606 -1.086 158 H8 PPZ 2 H8 UNK 1 -10.292 -6.483 -0.385 Start of MODEL 5 1 1H5* C 1 1H5' C 1 -7.116 -3.784 -9.128 2 2H5* C 1 2H5' C 1 -6.907 -4.590 -7.557 3 H4* C 1 H4' C 1 -9.582 -3.677 -8.706 4 H3* C 1 H3' C 1 -7.563 -2.038 -7.814 5 H1* C 1 H1' C 1 -9.601 -3.947 -4.792 6 1H4 C 1 1H4 C 1 -3.429 -5.487 -3.530 7 2H4 C 1 2H4 C 1 -4.341 -6.891 -2.993 8 H5 C 1 H5 C 1 -4.431 -3.672 -4.853 9 H6 C 1 H6 C 1 -6.439 -2.838 -5.777 10 H5T C 1 H5' C 1 -8.357 -6.942 -8.146 11 1H2* C 1 1H2' C 1 -7.678 -2.084 -5.578 12 2H2* C 1 2H2' C 1 -9.418 -1.752 -5.570 13 1H5* G 2 2H5' G 2 -10.983 -0.331 -5.965 14 2H5* G 2 1H5' G 2 -11.220 1.357 -6.468 15 H4* G 2 H4' G 2 -11.345 1.087 -3.987 16 H3* G 2 H3' G 2 -10.094 3.139 -5.262 17 H1* G 2 H1' G 2 -8.304 1.198 -2.461 18 H8 G 2 H8 G 2 -7.036 0.317 -6.031 19 H1 G 2 H1 G 2 -3.753 -2.358 -1.203 20 1H2 G 2 1H2 G 2 -6.223 -0.739 0.760 21 2H2 G 2 2H2 G 2 -4.787 -1.739 0.795 22 1H2* G 2 1H2' G 2 -7.971 2.073 -5.333 23 2H2* G 2 2H2' G 2 -7.787 3.070 -3.845 24 1H5* A 3 1H5' A 3 -9.710 2.664 -0.476 25 2H5* A 3 2H5' A 3 -9.959 4.337 0.072 26 H4* A 3 H4' A 3 -8.456 3.285 1.650 27 H3* A 3 H3' A 3 -7.750 5.561 0.024 28 H1* A 3 H1' A 3 -5.426 2.686 1.415 29 H8 A 3 H8 A 3 -6.009 3.367 -2.345 30 1H6 A 3 1H6 A 3 -1.168 -0.234 -3.487 31 2H6 A 3 2H6 A 3 -2.355 0.906 -4.113 32 H2 A 3 H2 A 3 -2.062 -0.511 0.914 33 1H2* A 3 1H2' A 3 -5.821 4.704 -0.774 34 2H2* A 3 2H2' A 3 -5.147 4.960 0.857 35 1H5* T 4 2H5' T 4 -6.301 3.933 3.569 36 2H5* T 4 1H5' T 4 -5.786 4.950 4.934 37 H4* T 4 H4' T 4 -4.462 2.842 4.785 38 H3* T 4 H3' T 4 -3.443 5.492 5.029 39 1H2* T 4 1H2' T 4 -2.408 5.420 2.919 40 2H2* T 4 2H2' T 4 -1.099 4.638 3.863 41 H1* T 4 H1' T 4 -1.980 2.439 3.353 42 H3 T 4 H3 T 4 0.244 2.052 -0.570 43 1H5M T 4 1H5M T 4 -2.566 6.508 -1.029 44 2H5M T 4 2H5M T 4 -3.598 5.274 -1.806 45 3H5M T 4 3H5M T 4 -1.970 5.604 -2.448 46 H6 T 4 H6 T 4 -3.190 5.021 1.011 47 1H5* C 5 2H5' C 5 -0.930 1.540 5.726 48 2H5* C 5 1H5' C 5 -0.755 1.883 7.458 49 H4* C 5 H4' C 5 0.919 0.309 6.997 50 H3* C 5 H3' C 5 1.551 2.716 8.073 51 H1* C 5 H1' C 5 3.565 1.674 4.781 52 1H4 C 5 1H4 C 5 0.946 5.904 0.434 53 2H4 C 5 2H4 C 5 1.982 4.748 -0.409 54 H5 C 5 H5 C 5 0.604 5.727 2.916 55 H6 C 5 H6 C 5 1.069 4.341 4.862 56 1H2* C 5 1H2' C 5 2.094 3.864 6.123 57 2H2* C 5 2H2' C 5 3.727 3.209 6.469 58 1H5* G 6 1H5' G 6 5.187 0.189 7.079 59 2H5* G 6 2H5' G 6 6.268 0.068 8.488 60 H4* G 6 H4' G 6 7.518 0.182 6.303 61 H3* G 6 H3' G 6 8.031 1.600 8.652 62 H1* G 6 H1' G 6 8.200 3.045 5.077 63 H8 G 6 H8 G 6 4.882 3.758 6.694 64 H1 G 6 H1 G 6 6.834 7.910 2.267 65 1H2 G 6 1H2 G 6 10.040 6.645 3.141 66 2H2 G 6 2H2 G 6 9.158 7.768 2.093 67 1H2* G 6 1H2' G 6 7.397 3.692 7.905 68 2H2* G 6 2H2' G 6 9.064 3.714 7.226 69 1H5* C 1 1H5' C 1 8.351 6.404 -5.340 70 2H5* C 1 2H5' C 1 9.440 7.701 -5.866 71 H4* C 1 H4' C 1 10.970 7.248 -4.043 72 H3* C 1 H3' C 1 10.099 4.612 -4.301 73 H1* C 1 H1' C 1 9.714 6.813 -1.301 74 1H4 C 1 1H4 C 1 3.306 6.797 0.253 75 2H4 C 1 2H4 C 1 4.176 7.548 1.586 76 H5 C 1 H5 C 1 4.373 6.257 -1.884 77 H6 C 1 H6 C 1 6.497 6.009 -2.962 78 H5T C 1 H5' C 1 11.693 5.714 -6.320 79 1H2* C 1 1H2' C 1 8.057 5.073 -3.169 80 2H2* C 1 2H2' C 1 9.051 4.455 -1.825 81 1H5* G 2 2H5' G 2 12.584 1.376 -4.291 82 2H5* G 2 1H5' G 2 11.655 2.019 -5.659 83 H4* G 2 H4' G 2 10.685 1.070 -2.974 84 H3* G 2 H3' G 2 9.977 0.468 -5.853 85 H1* G 2 H1' G 2 8.579 1.159 -2.451 86 H8 G 2 H8 G 2 7.265 3.791 -4.928 87 H1 G 2 H1 G 2 3.664 2.769 0.279 88 1H2 G 2 1H2 G 2 6.033 0.152 0.788 89 2H2 G 2 2H2 G 2 4.557 0.883 1.384 90 1H2* G 2 1H2' G 2 7.796 0.869 -5.355 91 2H2* G 2 2H2' G 2 7.871 -0.394 -4.073 92 1H5* A 3 1H5' A 3 9.393 -1.654 -1.953 93 2H5* A 3 2H5' A 3 9.619 -3.398 -2.211 94 H4* A 3 H4' A 3 8.043 -3.134 -0.394 95 H3* A 3 H3' A 3 7.498 -4.648 -2.660 96 H1* A 3 H1' A 3 5.020 -2.560 -0.741 97 H8 A 3 H8 A 3 5.863 -0.820 -4.131 98 1H6 A 3 1H6 A 3 0.877 2.645 -3.038 99 2H6 A 3 2H6 A 3 2.128 2.184 -4.190 100 H2 A 3 H2 A 3 1.636 0.102 0.595 101 1H2* A 3 1H2' A 3 6.014 -2.987 -3.581 102 2H2* A 3 2H2' A 3 4.860 -4.005 -2.651 103 1H5* T 4 1H5' T 4 6.237 -4.910 1.386 104 2H5* T 4 2H5' T 4 5.752 -6.225 2.474 105 H4* T 4 H4' T 4 4.035 -4.612 2.701 106 H3* T 4 H3' T 4 3.467 -7.140 1.340 107 1H2* T 4 1H2' T 4 2.493 -5.942 -0.421 108 2H2* T 4 2H2' T 4 1.080 -5.869 0.674 109 H1* T 4 H1' T 4 1.929 -3.791 1.645 110 H3 T 4 H3 T 4 -0.583 -1.339 -1.200 111 1H5M T 4 1H5M T 4 3.423 -2.360 -4.097 112 2H5M T 4 2H5M T 4 1.865 -2.716 -4.860 113 3H5M T 4 3H5M T 4 2.888 -4.057 -4.272 114 H6 T 4 H6 T 4 3.185 -4.288 -1.755 115 1H5* C 5 1H5' C 5 0.423 -4.552 4.195 116 2H5* C 5 2H5' C 5 0.285 -5.979 5.241 117 H4* C 5 H4' C 5 -1.641 -4.718 5.715 118 H3* C 5 H3' C 5 -1.839 -7.288 4.901 119 H1* C 5 H1' C 5 -3.912 -4.679 2.764 120 1H4 C 5 1H4 C 5 -0.879 -4.847 -2.999 121 2H4 C 5 2H4 C 5 -2.025 -3.504 -2.975 122 H5 C 5 H5 C 5 -0.515 -6.238 -0.935 123 H6 C 5 H6 C 5 -1.141 -6.449 1.416 124 2H2* C 5 1H2' C 5 -3.666 -7.017 2.891 125 1H2* C 5 2H2' C 5 -1.962 -6.718 2.587 126 1H5* G 6 2H5' G 6 -5.645 -5.169 5.977 127 2H5* G 6 1H5' G 6 -6.708 -6.110 7.047 128 H4* G 6 H4' G 6 -7.939 -4.498 5.549 129 H3* G 6 H3' G 6 -8.665 -7.098 6.134 130 H1* G 6 H1' G 6 -8.634 -5.729 2.472 131 H8 G 6 H8 G 6 -5.342 -7.255 3.435 132 H1 G 6 H1 G 6 -6.874 -7.556 -2.753 133 1H2 G 6 1H2 G 6 -10.184 -7.322 -1.528 134 2H2 G 6 2H2 G 6 -9.167 -7.425 -2.967 135 1H2* G 6 1H2' G 6 -7.907 -8.096 4.179 136 2H2* G 6 2H2' G 6 -9.552 -7.642 3.608 137 H13 PPZ 1 H13 UNK 1 6.839 5.237 0.213 138 H12 PPZ 1 H12 UNK 1 4.654 5.408 1.396 139 H11 PPZ 1 H11 UNK 1 4.183 3.902 3.310 140 H10 PPZ 1 H10 UNK 1 5.782 2.064 3.886 141 H6 PPZ 1 H6 UNK 1 12.603 2.194 2.230 142 H2 PPZ 1 H2 UNK 1 9.692 -0.446 4.381 143 1H6 PPZ 1 1H6 UNK 1 12.758 4.316 1.226 144 2H6 PPZ 1 2H6 UNK 1 11.138 3.901 0.467 145 1H7 PPZ 1 1H7 UNK 1 9.861 4.359 2.356 146 2H7 PPZ 1 2H7 UNK 1 10.503 5.719 1.472 147 H8 PPZ 1 H8 UNK 1 11.577 4.648 3.876 148 H13 PPZ 2 H13 UNK 1 -6.847 -4.418 -2.465 149 H12 PPZ 2 H12 UNK 1 -4.675 -5.073 -1.435 150 H11 PPZ 2 H11 UNK 1 -4.436 -5.002 1.038 151 H10 PPZ 2 H10 UNK 1 -6.248 -4.034 2.453 152 H6 PPZ 2 H6 UNK 1 -12.974 -3.404 0.377 153 H2 PPZ 2 H2 UNK 1 -10.436 -2.690 4.015 154 1H6 PPZ 2 1H6 UNK 1 -12.883 -4.279 -1.809 155 2H6 PPZ 2 2H6 UNK 1 -11.212 -3.508 -1.881 156 1H7 PPZ 2 1H7 UNK 1 -10.553 -5.520 -2.267 157 2H7 PPZ 2 2H7 UNK 1 -10.160 -5.156 -0.609 158 H8 PPZ 2 H8 UNK 1 -12.119 -6.326 -0.033 Start of MODEL 6 1 1H5* C 1 2H5' C 1 -7.863 -2.557 -9.672 2 2H5* C 1 1H5' C 1 -8.543 -0.967 -9.271 3 H4* C 1 H4' C 1 -10.188 -2.814 -9.006 4 H3* C 1 H3' C 1 -10.021 -0.691 -7.368 5 H1* C 1 H1' C 1 -9.967 -4.181 -5.826 6 1H4 C 1 1H4 C 1 -3.685 -5.422 -3.998 7 2H4 C 1 2H4 C 1 -4.640 -6.823 -3.527 8 H5 C 1 H5 C 1 -4.612 -3.543 -5.235 9 H6 C 1 H6 C 1 -6.657 -2.589 -6.117 10 H5T C 1 H5' C 1 -5.804 -1.061 -8.395 11 1H2* C 1 1H2' C 1 -8.230 -1.705 -6.077 12 2H2* C 1 2H2' C 1 -9.654 -1.920 -4.999 13 1H5* G 2 2H5' G 2 -11.765 1.471 -5.561 14 2H5* G 2 1H5' G 2 -10.276 0.595 -5.991 15 H4* G 2 H4' G 2 -11.142 1.181 -3.122 16 H3* G 2 H3' G 2 -10.244 3.158 -4.838 17 H1* G 2 H1' G 2 -8.076 1.316 -2.402 18 H8 G 2 H8 G 2 -7.043 0.347 -6.012 19 H1 G 2 H1 G 2 -3.650 -2.498 -1.362 20 1H2 G 2 1H2 G 2 -6.001 -0.823 0.718 21 2H2 G 2 2H2 G 2 -4.572 -1.835 0.696 22 2H2* G 2 1H2' G 2 -7.666 3.050 -4.046 23 1H2* G 2 2H2' G 2 -8.218 1.966 -5.373 24 1H5* A 3 1H5' A 3 -9.198 2.677 -0.289 25 2H5* A 3 2H5' A 3 -9.323 4.331 0.346 26 H4* A 3 H4' A 3 -7.917 3.026 1.843 27 H3* A 3 H3' A 3 -7.181 5.484 0.780 28 H1* A 3 H1' A 3 -4.858 2.553 1.380 29 H8 A 3 H8 A 3 -5.490 3.130 -2.416 30 1H6 A 3 1H6 A 3 -0.720 -0.603 -3.407 31 2H6 A 3 2H6 A 3 -1.870 0.558 -4.052 32 H2 A 3 H2 A 3 -1.715 -0.751 1.031 33 1H2* A 3 1H2' A 3 -5.678 4.504 -0.805 34 2H2* A 3 2H2' A 3 -4.568 4.805 0.585 35 1H5* T 4 2H5' T 4 -5.902 3.410 4.415 36 2H5* T 4 1H5' T 4 -5.338 3.945 6.010 37 H4* T 4 H4' T 4 -3.613 2.536 5.260 38 H3* T 4 H3' T 4 -3.113 5.454 5.178 39 1H2* T 4 1H2' T 4 -1.958 5.223 3.210 40 2H2* T 4 2H2' T 4 -0.682 4.375 4.146 41 H1* T 4 H1' T 4 -1.682 2.272 3.803 42 H3 T 4 H3 T 4 0.613 1.547 0.059 43 1H5M T 4 1H5M T 4 -1.705 6.038 -1.110 44 2H5M T 4 2H5M T 4 -1.826 4.729 -2.309 45 3H5M T 4 3H5M T 4 -3.201 5.077 -1.234 46 H6 T 4 H6 T 4 -2.788 4.733 1.289 47 1H5* C 5 2H5' C 5 -0.580 2.103 7.018 48 2H5* C 5 1H5' C 5 -0.068 2.807 8.564 49 H4* C 5 H4' C 5 1.414 0.993 8.024 50 H3* C 5 H3' C 5 2.300 3.433 8.775 51 H1* C 5 H1' C 5 3.790 1.941 5.426 52 1H4 C 5 1H4 C 5 1.175 5.737 0.761 53 2H4 C 5 2H4 C 5 2.050 4.396 0.008 54 H5 C 5 H5 C 5 0.755 5.779 3.228 55 H6 C 5 H6 C 5 1.317 4.661 5.316 56 1H2* C 5 1H2' C 5 2.518 4.358 6.619 57 2H2* C 5 2H2' C 5 4.197 3.744 6.819 58 1H5* G 6 2H5' G 6 5.828 1.440 7.242 59 2H5* G 6 1H5' G 6 7.199 1.465 8.379 60 H4* G 6 H4' G 6 7.994 2.252 6.191 61 H3* G 6 H3' G 6 7.911 3.930 8.492 62 H1* G 6 H1' G 6 7.830 4.506 4.762 63 H8 G 6 H8 G 6 4.473 5.143 6.208 64 H1 G 6 H1 G 6 5.987 8.517 1.008 65 1H2 G 6 1H2 G 6 9.258 8.337 2.367 66 2H2 G 6 2H2 G 6 8.281 8.886 1.000 67 1H2* G 6 1H2' G 6 7.132 5.768 7.408 68 2H2* G 6 2H2' G 6 8.727 5.844 6.571 69 1H5* C 1 1H5' C 1 8.456 4.995 -5.509 70 2H5* C 1 2H5' C 1 9.630 5.881 -6.508 71 H4* C 1 H4' C 1 11.071 6.200 -4.493 72 H3* C 1 H3' C 1 10.226 3.750 -3.756 73 H1* C 1 H1' C 1 9.442 6.838 -1.906 74 1H4 C 1 1H4 C 1 3.106 6.205 -0.821 75 2H4 C 1 2H4 C 1 3.635 7.435 0.322 76 H5 C 1 H5 C 1 4.483 5.321 -2.586 77 H6 C 1 H6 C 1 6.607 5.362 -3.576 78 H5T C 1 H5' C 1 9.464 2.882 -6.873 79 2H2* C 1 1H2' C 1 8.724 4.571 -1.671 80 1H2* C 1 2H2' C 1 8.018 4.769 -3.267 81 1H5* G 2 2H5' G 2 12.367 1.520 -4.239 82 2H5* G 2 1H5' G 2 11.256 2.902 -4.299 83 H4* G 2 H4' G 2 10.963 0.781 -2.153 84 H3* G 2 H3' G 2 10.544 0.286 -5.027 85 H1* G 2 H1' G 2 8.472 0.430 -1.880 86 H8 G 2 H8 G 2 7.109 2.870 -4.602 87 H1 G 2 H1 G 2 3.628 2.461 0.769 88 1H2 G 2 1H2 G 2 6.129 0.065 1.618 89 2H2 G 2 2H2 G 2 4.646 0.829 2.145 90 2H2* G 2 1H2' G 2 8.128 -0.695 -3.989 91 1H2* G 2 2H2' G 2 8.306 0.858 -4.879 92 1H5* A 3 2H5' A 3 9.624 -2.350 -1.206 93 2H5* A 3 1H5' A 3 9.943 -4.013 -1.743 94 H4* A 3 H4' A 3 8.266 -4.136 -0.017 95 H3* A 3 H3' A 3 7.776 -4.990 -2.723 96 H1* A 3 H1' A 3 5.271 -3.576 -0.066 97 H8 A 3 H8 A 3 5.821 -1.710 -3.439 98 1H6 A 3 1H6 A 3 1.972 1.344 -3.119 99 2H6 A 3 2H6 A 3 0.735 1.426 -1.936 100 H2 A 3 H2 A 3 2.066 -0.760 1.686 101 1H2* A 3 1H2' A 3 5.882 -3.753 -3.005 102 2H2* A 3 2H2' A 3 5.098 -4.972 -1.953 103 1H5* T 4 2H5' T 4 5.998 -6.161 1.049 104 2H5* T 4 1H5' T 4 5.351 -7.801 1.285 105 H4* T 4 H4' T 4 3.973 -6.050 2.436 106 H3* T 4 H3' T 4 3.021 -8.107 0.679 107 1H2* T 4 1H2' T 4 2.181 -6.562 -0.869 108 2H2* T 4 2H2' T 4 0.795 -6.513 0.269 109 H1* T 4 H1' T 4 1.711 -4.645 1.437 110 H3 T 4 H3 T 4 -0.281 -1.734 -1.367 111 1H5M T 4 1H5M T 4 2.419 -3.025 -4.922 112 2H5M T 4 2H5M T 4 2.217 -4.778 -4.675 113 3H5M T 4 3H5M T 4 3.714 -3.970 -4.141 114 H6 T 4 H6 T 4 3.157 -5.060 -1.933 115 1H5* C 5 1H5' C 5 0.326 -5.765 3.920 116 2H5* C 5 2H5' C 5 -0.140 -7.265 4.746 117 H4* C 5 H4' C 5 -1.781 -5.664 5.343 118 H3* C 5 H3' C 5 -2.405 -8.072 4.265 119 H1* C 5 H1' C 5 -3.984 -4.913 2.471 120 1H4 C 5 1H4 C 5 -1.103 -5.168 -3.369 121 2H4 C 5 2H4 C 5 -2.033 -3.673 -3.235 122 H5 C 5 H5 C 5 -0.834 -6.681 -1.388 123 H6 C 5 H6 C 5 -1.524 -6.988 0.941 124 2H2* C 5 1H2' C 5 -4.155 -7.264 2.334 125 1H2* C 5 2H2' C 5 -2.430 -7.239 2.037 126 1H5* G 6 2H5' G 6 -5.885 -5.569 5.592 127 2H5* G 6 1H5' G 6 -7.122 -6.441 6.528 128 H4* G 6 H4' G 6 -8.045 -4.592 5.070 129 H3* G 6 H3' G 6 -9.087 -7.116 5.482 130 H1* G 6 H1' G 6 -8.755 -5.567 1.926 131 H8 G 6 H8 G 6 -5.705 -7.546 2.869 132 H1 G 6 H1 G 6 -7.223 -7.426 -3.340 133 1H2 G 6 1H2 G 6 -10.501 -6.996 -2.059 134 2H2 G 6 2H2 G 6 -9.524 -7.154 -3.524 135 1H2* G 6 1H2' G 6 -8.315 -8.072 3.523 136 2H2* G 6 2H2' G 6 -9.900 -7.467 2.909 137 H13 PPZ 1 H13 UNK 1 6.758 5.699 -0.161 138 H12 PPZ 1 H12 UNK 1 4.464 5.387 0.751 139 H11 PPZ 1 H11 UNK 1 4.132 3.993 2.764 140 H10 PPZ 1 H10 UNK 1 6.072 2.820 3.829 141 H6 PPZ 1 H6 UNK 1 12.849 4.538 2.716 142 H2 PPZ 1 H2 UNK 1 10.408 1.657 5.141 143 1H6 PPZ 1 1H6 UNK 1 11.236 5.478 0.565 144 2H6 PPZ 1 2H6 UNK 1 12.652 6.395 1.285 145 1H7 PPZ 1 1H7 UNK 1 9.753 6.024 2.324 146 2H7 PPZ 1 2H7 UNK 1 10.078 7.176 1.058 147 H8 PPZ 1 H8 UNK 1 11.316 7.203 3.617 148 H13 PPZ 2 H13 UNK 1 -6.866 -4.330 -2.975 149 H12 PPZ 2 H12 UNK 1 -4.761 -5.203 -1.975 150 H11 PPZ 2 H11 UNK 1 -4.522 -5.257 0.499 151 H10 PPZ 2 H10 UNK 1 -6.233 -4.153 1.949 152 H6 PPZ 2 H6 UNK 1 -12.877 -2.825 -0.032 153 H2 PPZ 2 H2 UNK 1 -10.228 -2.382 3.557 154 1H6 PPZ 2 1H6 UNK 1 -12.932 -3.733 -2.202 155 2H6 PPZ 2 2H6 UNK 1 -11.201 -3.123 -2.333 156 1H7 PPZ 2 1H7 UNK 1 -10.749 -5.190 -2.711 157 2H7 PPZ 2 2H7 UNK 1 -10.272 -4.850 -1.064 158 H8 PPZ 2 H8 UNK 1 -12.322 -5.825 -0.434 Start of MODEL 7 1 1H5* C 1 1H5' C 1 -8.046 -2.896 -9.190 2 2H5* C 1 2H5' C 1 -8.577 -1.309 -8.590 3 H4* C 1 H4' C 1 -10.265 -3.095 -8.198 4 H3* C 1 H3' C 1 -9.725 -1.149 -6.403 5 H1* C 1 H1' C 1 -9.651 -4.774 -5.244 6 1H4 C 1 1H4 C 1 -3.364 -5.756 -3.544 7 2H4 C 1 2H4 C 1 -4.286 -7.119 -2.928 8 H5 C 1 H5 C 1 -4.307 -4.086 -5.039 9 H6 C 1 H6 C 1 -6.381 -3.259 -5.974 10 H5T C 1 H5' C 1 -5.716 -1.713 -8.185 11 1H2* C 1 1H2' C 1 -7.828 -2.367 -5.551 12 2H2* C 1 2H2' C 1 -9.056 -2.598 -4.267 13 1H5* G 2 1H5' G 2 -11.694 1.404 -5.883 14 2H5* G 2 2H5' G 2 -10.540 0.104 -6.231 15 H4* G 2 H4' G 2 -11.023 0.973 -3.368 16 H3* G 2 H3' G 2 -9.966 2.769 -5.396 17 H1* G 2 H1' G 2 -8.387 0.884 -2.456 18 H8 G 2 H8 G 2 -7.045 -0.102 -5.964 19 H1 G 2 H1 G 2 -3.719 -2.536 -1.076 20 1H2 G 2 1H2 G 2 -6.004 -0.590 0.850 21 2H2 G 2 2H2 G 2 -4.612 -1.650 0.913 22 2H2* G 2 1H2' G 2 -7.746 2.845 -3.713 23 1H2* G 2 2H2' G 2 -7.813 1.926 -5.256 24 1H5* A 3 2H5' A 3 -9.503 3.126 -0.765 25 2H5* A 3 1H5' A 3 -9.617 4.853 -0.367 26 H4* A 3 H4' A 3 -8.162 3.750 1.238 27 H3* A 3 H3' A 3 -7.374 6.003 -0.324 28 H1* A 3 H1' A 3 -5.136 3.028 0.887 29 H8 A 3 H8 A 3 -5.799 3.515 -2.918 30 1H6 A 3 1H6 A 3 -1.249 -0.465 -3.930 31 2H6 A 3 2H6 A 3 -2.421 0.670 -4.589 32 H2 A 3 H2 A 3 -2.050 -0.399 0.527 33 1H2* A 3 1H2' A 3 -5.655 4.928 -1.400 34 2H2* A 3 2H2' A 3 -4.758 5.256 0.115 35 1H5* T 4 1H5' T 4 -6.032 3.941 3.155 36 2H5* T 4 2H5' T 4 -5.552 4.948 4.537 37 H4* T 4 H4' T 4 -4.530 2.659 4.626 38 H3* T 4 H3' T 4 -3.313 5.096 5.163 39 1H2* T 4 1H2' T 4 -2.356 5.191 2.948 40 2H2* T 4 2H2' T 4 -0.984 4.511 3.898 41 H1* T 4 H1' T 4 -1.728 2.245 3.392 42 H3 T 4 H3 T 4 0.501 1.651 -0.460 43 1H5M T 4 1H5M T 4 -3.346 5.272 -1.438 44 2H5M T 4 2H5M T 4 -1.742 6.043 -1.589 45 3H5M T 4 3H5M T 4 -2.185 4.700 -2.666 46 H6 T 4 H6 T 4 -2.902 4.757 0.942 47 1H5* C 5 2H5' C 5 0.440 2.592 5.375 48 2H5* C 5 1H5' C 5 -0.507 1.113 5.643 49 H4* C 5 H4' C 5 1.115 0.347 7.303 50 H3* C 5 H3' C 5 1.447 2.948 7.977 51 H1* C 5 H1' C 5 4.003 1.765 4.956 52 1H4 C 5 1H4 C 5 0.922 5.620 0.738 53 2H4 C 5 2H4 C 5 1.877 4.412 -0.130 54 H5 C 5 H5 C 5 0.712 5.492 3.239 55 H6 C 5 H6 C 5 1.356 4.198 5.189 56 1H2* C 5 1H2' C 5 2.639 3.917 6.231 57 2H2* C 5 2H2' C 5 4.036 2.992 6.851 58 1H5* G 6 2H5' G 6 5.457 0.907 7.910 59 2H5* G 6 1H5' G 6 6.336 1.223 9.423 60 H4* G 6 H4' G 6 7.834 1.243 7.412 61 H3* G 6 H3' G 6 7.806 3.060 9.519 62 H1* G 6 H1' G 6 8.194 4.015 5.820 63 H8 G 6 H8 G 6 4.601 4.277 6.939 64 H1 G 6 H1 G 6 6.265 7.890 1.941 65 1H2 G 6 1H2 G 6 9.460 7.721 3.458 66 2H2 G 6 2H2 G 6 8.531 8.351 2.096 67 1H2* G 6 1H2' G 6 6.790 4.804 8.368 68 2H2* G 6 2H2' G 6 8.498 5.161 7.928 69 1H5* C 1 2H5' C 1 9.185 7.139 -5.305 70 2H5* C 1 1H5' C 1 9.649 8.775 -4.798 71 H4* C 1 H4' C 1 11.596 7.534 -3.487 72 H3* C 1 H3' C 1 10.626 5.327 -4.764 73 H1* C 1 H1' C 1 9.948 6.184 -1.184 74 1H4 C 1 1H4 C 1 3.519 5.897 -0.312 75 2H4 C 1 2H4 C 1 3.988 7.017 0.971 76 H5 C 1 H5 C 1 4.973 5.297 -2.201 77 H6 C 1 H6 C 1 7.171 5.338 -2.972 78 H5T C 1 H5' C 1 10.746 8.475 -7.395 79 2H2* C 1 1H2' C 1 9.258 4.400 -2.603 80 1H2* C 1 2H2' C 1 8.484 5.644 -3.575 81 1H5* G 2 2H5' G 2 12.169 1.424 -5.097 82 2H5* G 2 1H5' G 2 10.880 2.088 -6.123 83 H4* G 2 H4' G 2 10.646 1.027 -3.291 84 H3* G 2 H3' G 2 9.700 0.180 -6.004 85 H1* G 2 H1' G 2 8.414 0.817 -2.539 86 H8 G 2 H8 G 2 6.686 3.196 -5.057 87 H1 G 2 H1 G 2 3.697 2.427 0.563 88 1H2 G 2 1H2 G 2 6.256 0.021 1.074 89 2H2 G 2 2H2 G 2 4.809 0.747 1.742 90 2H2* G 2 1H2' G 2 7.680 -0.705 -4.210 91 1H2* G 2 2H2' G 2 7.534 0.617 -5.424 92 1H5* A 3 2H5' A 3 9.480 -2.577 -2.020 93 2H5* A 3 1H5' A 3 9.603 -4.215 -2.700 94 H4* A 3 H4' A 3 8.037 -4.309 -0.857 95 H3* A 3 H3' A 3 7.314 -4.913 -3.589 96 H1* A 3 H1' A 3 5.085 -3.384 -0.715 97 H8 A 3 H8 A 3 5.888 -1.537 -4.037 98 1H6 A 3 1H6 A 3 1.239 2.222 -2.771 99 2H6 A 3 2H6 A 3 2.438 1.653 -3.923 100 H2 A 3 H2 A 3 2.021 -0.278 0.926 101 1H2* A 3 1H2' A 3 5.534 -3.537 -3.682 102 2H2* A 3 2H2' A 3 4.697 -4.712 -2.632 103 1H5* T 4 2H5' T 4 5.805 -5.683 0.161 104 2H5* T 4 1H5' T 4 5.184 -7.289 0.603 105 H4* T 4 H4' T 4 4.123 -5.450 1.932 106 H3* T 4 H3' T 4 2.859 -7.616 0.643 107 1H2* T 4 1H2' T 4 1.891 -6.228 -1.016 108 2H2* T 4 2H2' T 4 0.599 -6.119 0.227 109 H1* T 4 H1' T 4 1.578 -4.100 1.139 110 H3 T 4 H3 T 4 -0.512 -1.275 -1.715 111 1H5M T 4 1H5M T 4 2.267 -2.673 -5.212 112 2H5M T 4 2H5M T 4 3.199 -4.027 -4.519 113 3H5M T 4 3H5M T 4 1.552 -4.301 -5.147 114 H6 T 4 H6 T 4 2.720 -4.797 -2.293 115 1H5* C 5 2H5' C 5 0.604 -5.083 3.991 116 2H5* C 5 1H5' C 5 0.307 -6.441 5.094 117 H4* C 5 H4' C 5 -1.302 -4.808 5.656 118 H3* C 5 H3' C 5 -2.041 -7.335 4.957 119 H1* C 5 H1' C 5 -3.818 -4.327 2.934 120 1H4 C 5 1H4 C 5 -1.043 -5.328 -2.956 121 2H4 C 5 2H4 C 5 -2.005 -3.840 -2.942 122 H5 C 5 H5 C 5 -0.897 -6.722 -0.847 123 H6 C 5 H6 C 5 -1.456 -6.736 1.526 124 1H2* C 5 1H2' C 5 -2.603 -7.008 2.733 125 2H2* C 5 2H2' C 5 -4.185 -6.530 3.419 126 1H5* G 6 1H5' G 6 -5.563 -4.533 5.756 127 2H5* G 6 2H5' G 6 -6.712 -5.312 6.866 128 H4* G 6 H4' G 6 -7.791 -3.840 5.118 129 H3* G 6 H3' G 6 -8.668 -6.299 6.045 130 H1* G 6 H1' G 6 -8.517 -5.376 2.265 131 H8 G 6 H8 G 6 -5.379 -7.084 3.421 132 H1 G 6 H1 G 6 -6.879 -7.807 -2.739 133 1H2 G 6 1H2 G 6 -10.191 -7.409 -1.546 134 2H2 G 6 2H2 G 6 -9.175 -7.660 -2.969 135 1H2* G 6 1H2' G 6 -7.963 -7.582 4.239 136 2H2* G 6 2H2' G 6 -9.572 -7.101 3.594 137 H13 PPZ 1 H13 UNK 1 7.067 5.059 0.551 138 H12 PPZ 1 H12 UNK 1 4.750 4.700 1.394 139 H11 PPZ 1 H11 UNK 1 4.396 3.301 3.414 140 H10 PPZ 1 H10 UNK 1 6.314 2.111 4.479 141 H6 PPZ 1 H6 UNK 1 13.056 4.012 3.659 142 H2 PPZ 1 H2 UNK 1 10.613 0.990 5.910 143 1H6 PPZ 1 1H6 UNK 1 12.844 5.873 2.229 144 2H6 PPZ 1 2H6 UNK 1 11.461 4.931 1.457 145 1H7 PPZ 1 1H7 UNK 1 9.925 5.388 3.160 146 2H7 PPZ 1 2H7 UNK 1 10.291 6.651 2.016 147 H8 PPZ 1 H8 UNK 1 11.453 6.439 4.605 148 H13 PPZ 2 H13 UNK 1 -6.866 -4.570 -2.867 149 H12 PPZ 2 H12 UNK 1 -4.730 -5.223 -1.771 150 H11 PPZ 2 H11 UNK 1 -4.490 -4.952 0.689 151 H10 PPZ 2 H10 UNK 1 -6.294 -3.842 2.011 152 H6 PPZ 2 H6 UNK 1 -12.985 -3.239 -0.154 153 H2 PPZ 2 H2 UNK 1 -10.441 -2.197 3.408 154 1H6 PPZ 2 1H6 UNK 1 -12.890 -4.460 -2.169 155 2H6 PPZ 2 2H6 UNK 1 -11.230 -3.698 -2.359 156 1H7 PPZ 2 1H7 UNK 1 -10.182 -5.145 -0.809 157 2H7 PPZ 2 2H7 UNK 1 -10.497 -5.700 -2.425 158 H8 PPZ 2 H8 UNK 1 -12.161 -6.273 -0.189 Start of MODEL 8 1 1H5* C 1 2H5' C 1 -9.561 -2.210 -10.179 2 2H5* C 1 1H5' C 1 -8.171 -2.844 -9.273 3 H4* C 1 H4' C 1 -11.058 -3.695 -8.750 4 H3* C 1 H3' C 1 -10.147 -1.201 -8.184 5 H1* C 1 H1' C 1 -10.097 -4.051 -5.705 6 1H4 C 1 1H4 C 1 -3.658 -4.703 -4.233 7 2H4 C 1 2H4 C 1 -4.235 -6.352 -3.964 8 H5 C 1 H5 C 1 -5.053 -2.915 -5.248 9 H6 C 1 H6 C 1 -7.154 -2.397 -6.077 10 H5T C 1 H5' C 1 -10.382 -4.653 -11.371 11 2H2* C 1 1H2' C 1 -9.316 -1.800 -5.674 12 1H2* C 1 2H2' C 1 -8.267 -2.280 -6.992 13 1H5* G 2 2H5' G 2 -11.556 1.794 -5.834 14 2H5* G 2 1H5' G 2 -10.314 0.951 -6.798 15 H4* G 2 H4' G 2 -10.256 1.132 -3.764 16 H3* G 2 H3' G 2 -9.209 3.101 -5.750 17 H1* G 2 H1' G 2 -8.020 0.805 -2.995 18 H8 G 2 H8 G 2 -6.194 0.121 -6.383 19 H1 G 2 H1 G 2 -3.556 -2.427 -1.109 20 1H2 G 2 1H2 G 2 -6.154 -0.595 0.486 21 2H2 G 2 2H2 G 2 -4.737 -1.592 0.740 22 2H2* G 2 1H2' G 2 -7.226 2.937 -3.713 23 1H2* G 2 2H2' G 2 -7.070 2.372 -5.412 24 1H5* A 3 2H5' A 3 -9.311 3.161 -1.055 25 2H5* A 3 1H5' A 3 -9.331 4.852 -0.520 26 H4* A 3 H4' A 3 -8.186 3.400 1.120 27 H3* A 3 H3' A 3 -7.291 5.864 0.355 28 H1* A 3 H1' A 3 -5.032 2.892 0.856 29 H8 A 3 H8 A 3 -5.489 3.541 -2.965 30 1H6 A 3 1H6 A 3 -0.858 -0.447 -3.752 31 2H6 A 3 2H6 A 3 -1.965 0.701 -4.502 32 H2 A 3 H2 A 3 -1.871 -0.385 0.607 33 1H2* A 3 1H2' A 3 -5.764 4.932 -1.277 34 2H2* A 3 2H2' A 3 -4.706 5.158 0.171 35 1H5* T 4 2H5' T 4 -6.239 3.389 3.846 36 2H5* T 4 1H5' T 4 -5.840 3.778 5.528 37 H4* T 4 H4' T 4 -4.094 2.385 4.865 38 H3* T 4 H3' T 4 -3.488 5.209 5.239 39 1H2* T 4 1H2' T 4 -2.419 5.275 3.162 40 2H2* T 4 2H2' T 4 -1.067 4.501 4.052 41 H1* T 4 H1' T 4 -1.946 2.291 3.495 42 H3 T 4 H3 T 4 0.470 1.929 -0.289 43 1H5M T 4 1H5M T 4 -3.423 5.370 -1.424 44 2H5M T 4 2H5M T 4 -2.013 6.406 -1.079 45 3H5M T 4 3H5M T 4 -1.951 5.235 -2.417 46 H6 T 4 H6 T 4 -3.048 4.900 1.127 47 1H5* C 5 1H5' C 5 -0.693 1.543 6.768 48 2H5* C 5 2H5' C 5 -0.279 2.226 8.353 49 H4* C 5 H4' C 5 1.435 0.650 7.739 50 H3* C 5 H3' C 5 1.972 3.145 8.631 51 H1* C 5 H1' C 5 3.674 2.028 5.266 52 1H4 C 5 1H4 C 5 0.937 6.023 0.847 53 2H4 C 5 2H4 C 5 1.884 4.807 -0.011 54 H5 C 5 H5 C 5 0.494 5.829 3.284 55 H6 C 5 H6 C 5 1.013 4.525 5.269 56 1H2* C 5 1H2' C 5 2.032 4.187 6.521 57 2H2* C 5 2H2' C 5 3.786 3.844 6.708 58 1H5* G 6 1H5' G 6 5.578 0.516 7.704 59 2H5* G 6 2H5' G 6 6.967 0.084 8.718 60 H4* G 6 H4' G 6 7.924 1.330 7.002 61 H3* G 6 H3' G 6 7.742 2.597 9.552 62 H1* G 6 H1' G 6 8.159 3.642 5.971 63 H8 G 6 H8 G 6 4.835 4.834 7.322 64 H1 G 6 H1 G 6 6.997 7.849 2.133 65 1H2 G 6 1H2 G 6 10.140 6.714 3.286 66 2H2 G 6 2H2 G 6 9.286 7.585 2.007 67 1H2* G 6 1H2' G 6 7.124 4.604 8.632 68 2H2* G 6 2H2' G 6 8.837 4.722 8.071 69 1H5* C 1 1H5' C 1 7.605 6.674 -4.723 70 2H5* C 1 2H5' C 1 8.315 8.201 -5.299 71 H4* C 1 H4' C 1 10.574 7.350 -4.745 72 H3* C 1 H3' C 1 9.659 4.889 -5.266 73 H1* C 1 H1' C 1 9.844 5.876 -1.546 74 1H4 C 1 1H4 C 1 3.530 6.731 0.280 75 2H4 C 1 2H4 C 1 4.471 7.597 1.485 76 H5 C 1 H5 C 1 4.506 5.766 -1.720 77 H6 C 1 H6 C 1 6.559 5.349 -2.904 78 H5T C 1 H5' C 1 7.443 5.734 -7.158 79 1H2* C 1 1H2' C 1 7.891 5.018 -3.698 80 2H2* C 1 2H2' C 1 9.045 3.974 -2.822 81 1H5* G 2 1H5' G 2 11.483 1.141 -5.861 82 2H5* G 2 2H5' G 2 10.060 1.756 -6.724 83 H4* G 2 H4' G 2 10.249 0.789 -3.864 84 H3* G 2 H3' G 2 8.604 0.158 -6.320 85 H1* G 2 H1' G 2 8.181 0.909 -2.596 86 H8 G 2 H8 G 2 6.363 3.176 -5.115 87 H1 G 2 H1 G 2 3.584 2.828 0.658 88 1H2 G 2 1H2 G 2 6.026 0.330 1.204 89 2H2 G 2 2H2 G 2 4.673 1.201 1.893 90 1H2* G 2 1H2' G 2 6.695 0.238 -5.110 91 2H2* G 2 2H2' G 2 7.400 -0.846 -3.861 92 1H5* A 3 1H5' A 3 9.240 -2.220 -2.582 93 2H5* A 3 2H5' A 3 9.396 -3.932 -3.033 94 H4* A 3 H4' A 3 8.292 -3.876 -0.901 95 H3* A 3 H3' A 3 7.164 -5.013 -3.235 96 H1* A 3 H1' A 3 5.166 -3.086 -0.452 97 H8 A 3 H8 A 3 5.657 -1.523 -3.961 98 1H6 A 3 1H6 A 3 1.047 2.309 -2.643 99 2H6 A 3 2H6 A 3 2.156 1.670 -3.848 100 H2 A 3 H2 A 3 2.015 -0.005 1.104 101 1H2* A 3 1H2' A 3 5.438 -3.529 -3.421 102 2H2* A 3 2H2' A 3 4.637 -4.592 -2.232 103 1H5* T 4 1H5' T 4 6.059 -5.265 0.824 104 2H5* T 4 2H5' T 4 5.519 -6.814 1.507 105 H4* T 4 H4' T 4 4.524 -4.840 2.684 106 H3* T 4 H3' T 4 3.226 -7.173 1.866 107 1H2* T 4 1H2' T 4 2.245 -6.100 -0.024 108 2H2* T 4 2H2' T 4 0.928 -5.878 1.176 109 H1* T 4 H1' T 4 1.805 -3.700 1.791 110 H3 T 4 H3 T 4 -0.404 -1.378 -1.387 111 1H5M T 4 1H5M T 4 3.198 -3.262 -4.297 112 2H5M T 4 2H5M T 4 1.603 -3.876 -4.774 113 3H5M T 4 3H5M T 4 2.747 -4.951 -3.927 114 H6 T 4 H6 T 4 2.977 -4.796 -1.528 115 1H5* C 5 2H5' C 5 0.674 -3.715 4.202 116 2H5* C 5 1H5' C 5 0.622 -4.800 5.605 117 H4* C 5 H4' C 5 -1.199 -3.331 5.905 118 H3* C 5 H3' C 5 -1.616 -5.990 5.923 119 H1* C 5 H1' C 5 -3.767 -4.010 3.286 120 1H4 C 5 1H4 C 5 -1.017 -5.485 -2.477 121 2H4 C 5 2H4 C 5 -1.880 -3.956 -2.653 122 H5 C 5 H5 C 5 -0.742 -6.538 -0.207 123 H6 C 5 H6 C 5 -1.315 -6.277 2.152 124 2H2* C 5 1H2' C 5 -3.592 -6.216 4.068 125 1H2* C 5 2H2' C 5 -1.905 -6.123 3.537 126 1H5* G 6 2H5' G 6 -5.675 -4.251 5.177 127 2H5* G 6 1H5' G 6 -6.856 -4.947 6.310 128 H4* G 6 H4' G 6 -7.802 -4.904 4.052 129 H3* G 6 H3' G 6 -7.349 -7.371 5.435 130 H1* G 6 H1' G 6 -7.835 -6.179 1.913 131 H8 G 6 H8 G 6 -4.353 -7.530 2.375 132 H1 G 6 H1 G 6 -6.560 -7.385 -3.617 133 1H2 G 6 1H2 G 6 -9.713 -7.608 -2.049 134 2H2 G 6 2H2 G 6 -8.861 -7.438 -3.587 135 1H2* G 6 1H2' G 6 -6.818 -8.515 3.524 136 2H2* G 6 2H2' G 6 -8.507 -8.232 2.974 137 H13 PPZ 1 H13 UNK 1 6.869 4.831 0.715 138 H12 PPZ 1 H12 UNK 1 4.666 5.248 1.800 139 H11 PPZ 1 H11 UNK 1 4.155 4.153 3.971 140 H10 PPZ 1 H10 UNK 1 5.710 2.432 4.909 141 H6 PPZ 1 H6 UNK 1 12.556 2.155 3.303 142 H2 PPZ 1 H2 UNK 1 9.602 0.011 5.927 143 1H6 PPZ 1 1H6 UNK 1 11.047 3.452 1.229 144 2H6 PPZ 1 2H6 UNK 1 12.713 3.980 1.817 145 1H7 PPZ 1 1H7 UNK 1 9.889 4.340 3.051 146 2H7 PPZ 1 2H7 UNK 1 10.465 5.438 1.831 147 H8 PPZ 1 H8 UNK 1 11.803 4.931 4.294 148 H13 PPZ 2 H13 UNK 1 -7.065 -4.290 -2.971 149 H12 PPZ 2 H12 UNK 1 -4.729 -4.824 -2.288 150 H11 PPZ 2 H11 UNK 1 -4.126 -4.822 0.112 151 H10 PPZ 2 H10 UNK 1 -5.836 -4.227 1.844 152 H6 PPZ 2 H6 UNK 1 -12.807 -4.353 0.693 153 H2 PPZ 2 H2 UNK 1 -9.926 -3.514 4.031 154 1H6 PPZ 2 1H6 UNK 1 -12.879 -5.145 -1.527 155 2H6 PPZ 2 2H6 UNK 1 -11.382 -4.107 -1.771 156 1H7 PPZ 2 1H7 UNK 1 -10.376 -5.845 -2.333 157 2H7 PPZ 2 2H7 UNK 1 -9.958 -5.673 -0.651 158 H8 PPZ 2 H8 UNK 1 -11.636 -7.248 -0.208 Start of MODEL 9 1 1H5* C 1 2H5' C 1 -8.355 -3.268 -10.150 2 2H5* C 1 1H5' C 1 -7.761 -4.675 -9.241 3 H4* C 1 H4' C 1 -10.100 -2.976 -8.278 4 H3* C 1 H3' C 1 -7.125 -2.650 -7.958 5 H1* C 1 H1' C 1 -9.472 -3.897 -5.133 6 1H4 C 1 1H4 C 1 -3.364 -5.845 -3.884 7 2H4 C 1 2H4 C 1 -4.375 -7.180 -3.335 8 H5 C 1 H5 C 1 -4.265 -3.932 -5.176 9 H6 C 1 H6 C 1 -6.217 -2.966 -6.047 10 H5T C 1 H5' C 1 -10.987 -4.172 -10.625 11 1H2* C 1 1H2' C 1 -7.438 -2.075 -5.667 12 2H2* C 1 2H2' C 1 -9.148 -1.722 -5.895 13 1H5* G 2 2H5' G 2 -9.817 0.213 -6.545 14 2H5* G 2 1H5' G 2 -9.538 1.862 -7.147 15 H4* G 2 H4' G 2 -10.284 1.846 -4.781 16 H3* G 2 H3' G 2 -8.328 3.418 -5.856 17 H1* G 2 H1' G 2 -7.526 1.353 -2.609 18 H8 G 2 H8 G 2 -6.079 0.164 -5.976 19 H1 G 2 H1 G 2 -3.720 -2.885 -0.859 20 1H2 G 2 1H2 G 2 -6.022 -0.776 0.863 21 2H2 G 2 2H2 G 2 -4.749 -1.961 1.046 22 1H2* G 2 1H2' G 2 -6.542 1.991 -5.375 23 2H2* G 2 2H2' G 2 -6.463 3.026 -3.914 24 1H5* A 3 2H5' A 3 -9.037 3.432 -1.275 25 2H5* A 3 1H5' A 3 -9.169 5.164 -0.905 26 H4* A 3 H4' A 3 -8.444 4.045 1.101 27 H3* A 3 H3' A 3 -7.127 6.203 0.016 28 H1* A 3 H1' A 3 -5.137 3.010 1.228 29 H8 A 3 H8 A 3 -5.656 3.671 -2.562 30 1H6 A 3 1H6 A 3 -1.241 -0.494 -3.536 31 2H6 A 3 2H6 A 3 -2.335 0.702 -4.219 32 H2 A 3 H2 A 3 -2.163 -0.468 0.881 33 1H2* A 3 1H2' A 3 -5.432 4.999 -1.008 34 2H2* A 3 2H2' A 3 -4.654 5.234 0.590 35 1H5* T 4 1H5' T 4 -6.149 3.865 3.510 36 2H5* T 4 2H5' T 4 -5.709 4.799 4.957 37 H4* T 4 H4' T 4 -4.744 2.488 4.985 38 H3* T 4 H3' T 4 -3.485 4.842 5.699 39 1H2* T 4 1H2' T 4 -2.459 5.079 3.534 40 2H2* T 4 2H2' T 4 -1.126 4.300 4.464 41 H1* T 4 H1' T 4 -1.861 2.103 3.724 42 H3 T 4 H3 T 4 0.295 1.845 -0.206 43 1H5M T 4 1H5M T 4 -2.316 5.240 -2.038 44 2H5M T 4 2H5M T 4 -1.775 6.394 -0.800 45 3H5M T 4 3H5M T 4 -3.423 5.719 -0.722 46 H6 T 4 H6 T 4 -3.046 4.847 1.530 47 1H5* C 5 1H5' C 5 0.194 2.355 5.736 48 2H5* C 5 2H5' C 5 -0.786 0.876 5.834 49 H4* C 5 H4' C 5 0.845 -0.143 7.328 50 H3* C 5 H3' C 5 1.252 2.251 8.456 51 H1* C 5 H1' C 5 3.729 1.586 5.262 52 1H4 C 5 1H4 C 5 0.914 5.889 1.328 53 2H4 C 5 2H4 C 5 1.782 4.707 0.348 54 H5 C 5 H5 C 5 0.596 5.525 3.784 55 H6 C 5 H6 C 5 1.157 4.056 5.623 56 1H2* C 5 1H2' C 5 2.155 3.530 6.729 57 2H2* C 5 2H2' C 5 3.697 2.753 7.209 58 1H5* G 6 1H5' G 6 5.206 0.741 7.496 59 2H5* G 6 2H5' G 6 6.275 0.678 8.915 60 H4* G 6 H4' G 6 7.514 1.496 6.953 61 H3* G 6 H3' G 6 7.229 2.970 9.371 62 H1* G 6 H1' G 6 7.939 3.831 5.753 63 H8 G 6 H8 G 6 4.504 5.041 6.805 64 H1 G 6 H1 G 6 6.997 7.929 1.713 65 1H2 G 6 1H2 G 6 10.077 6.855 3.082 66 2H2 G 6 2H2 G 6 9.290 7.702 1.747 67 1H2* G 6 1H2' G 6 6.776 4.947 8.294 68 2H2* G 6 2H2' G 6 8.517 4.942 7.830 69 1H5* C 1 1H5' C 1 8.567 7.609 -5.978 70 2H5* C 1 2H5' C 1 7.752 7.408 -4.414 71 H4* C 1 H4' C 1 10.752 7.887 -4.692 72 H3* C 1 H3' C 1 9.766 5.675 -5.785 73 H1* C 1 H1' C 1 9.872 5.570 -1.802 74 1H4 C 1 1H4 C 1 3.564 6.733 -0.344 75 2H4 C 1 2H4 C 1 4.436 7.568 0.940 76 H5 C 1 H5 C 1 4.640 5.887 -2.351 77 H6 C 1 H6 C 1 6.758 5.433 -3.382 78 H5T C 1 H5' C 1 8.388 10.010 -3.377 79 1H2* C 1 1H2' C 1 8.058 5.343 -4.178 80 2H2* C 1 2H2' C 1 9.258 4.152 -3.596 81 1H5* G 2 1H5' G 2 11.113 1.367 -5.913 82 2H5* G 2 2H5' G 2 9.833 2.592 -6.101 83 H4* G 2 H4' G 2 10.068 0.690 -3.726 84 H3* G 2 H3' G 2 8.568 0.514 -6.319 85 H1* G 2 H1' G 2 7.810 0.684 -2.555 86 H8 G 2 H8 G 2 6.069 3.201 -4.985 87 H1 G 2 H1 G 2 3.490 2.713 0.871 88 1H2 G 2 1H2 G 2 5.925 0.146 1.217 89 2H2 G 2 2H2 G 2 4.575 0.954 1.980 90 1H2* G 2 1H2' G 2 6.560 0.625 -5.285 91 2H2* G 2 2H2' G 2 7.029 -0.735 -4.208 92 1H5* A 3 1H5' A 3 9.010 -2.475 -2.918 93 2H5* A 3 2H5' A 3 8.955 -4.135 -3.550 94 H4* A 3 H4' A 3 7.903 -4.089 -1.361 95 H3* A 3 H3' A 3 6.632 -5.011 -3.741 96 H1* A 3 H1' A 3 4.919 -3.130 -0.727 97 H8 A 3 H8 A 3 5.278 -1.521 -4.224 98 1H6 A 3 1H6 A 3 0.821 2.390 -2.598 99 2H6 A 3 2H6 A 3 1.900 1.803 -3.859 100 H2 A 3 H2 A 3 1.873 -0.070 1.024 101 1H2* A 3 1H2' A 3 4.936 -3.492 -3.716 102 2H2* A 3 2H2' A 3 4.210 -4.566 -2.490 103 1H5* T 4 1H5' T 4 5.793 -5.146 0.388 104 2H5* T 4 2H5' T 4 5.368 -6.740 1.048 105 H4* T 4 H4' T 4 4.483 -4.894 2.465 106 H3* T 4 H3' T 4 3.169 -7.189 1.668 107 1H2* T 4 1H2' T 4 2.092 -6.101 -0.158 108 2H2* T 4 2H2' T 4 0.800 -5.989 1.089 109 H1* T 4 H1' T 4 1.558 -3.780 1.728 110 H3 T 4 H3 T 4 -0.662 -1.370 -1.343 111 1H5M T 4 1H5M T 4 3.098 -3.622 -4.171 112 2H5M T 4 2H5M T 4 1.481 -3.391 -4.874 113 3H5M T 4 3H5M T 4 1.934 -4.974 -4.192 114 H6 T 4 H6 T 4 2.711 -4.791 -1.641 115 1H5* C 5 1H5' C 5 0.668 -4.245 4.557 116 2H5* C 5 2H5' C 5 0.523 -5.440 5.860 117 H4* C 5 H4' C 5 -1.257 -3.898 6.155 118 H3* C 5 H3' C 5 -1.770 -6.543 6.062 119 H1* C 5 H1' C 5 -3.802 -4.305 3.479 120 1H4 C 5 1H4 C 5 -1.056 -5.760 -2.302 121 2H4 C 5 2H4 C 5 -1.957 -4.244 -2.446 122 H5 C 5 H5 C 5 -0.758 -6.850 -0.056 123 H6 C 5 H6 C 5 -1.309 -6.639 2.304 124 1H2* C 5 1H2' C 5 -2.114 -6.731 3.745 125 2H2* C 5 2H2' C 5 -3.821 -6.469 4.247 126 1H5* G 6 1H5' G 6 -5.557 -4.380 5.441 127 2H5* G 6 2H5' G 6 -6.800 -4.852 6.622 128 H4* G 6 H4' G 6 -7.782 -4.590 4.368 129 H3* G 6 H3' G 6 -7.890 -7.012 5.875 130 H1* G 6 H1' G 6 -8.155 -5.985 2.267 131 H8 G 6 H8 G 6 -5.042 -8.037 2.842 132 H1 G 6 H1 G 6 -7.096 -7.732 -3.176 133 1H2 G 6 1H2 G 6 -10.255 -7.164 -1.666 134 2H2 G 6 2H2 G 6 -9.369 -7.307 -3.190 135 1H2* G 6 1H2' G 6 -7.472 -8.319 4.044 136 2H2* G 6 2H2' G 6 -9.131 -7.873 3.486 137 H13 PPZ 1 H13 UNK 1 6.616 5.156 0.530 138 H12 PPZ 1 H12 UNK 1 4.381 5.447 1.584 139 H11 PPZ 1 H11 UNK 1 3.840 4.199 3.660 140 H10 PPZ 1 H10 UNK 1 5.458 2.521 4.576 141 H6 PPZ 1 H6 UNK 1 12.319 2.207 2.827 142 H2 PPZ 1 H2 UNK 1 9.396 0.250 5.619 143 1H6 PPZ 1 1H6 UNK 1 10.817 3.635 0.848 144 2H6 PPZ 1 2H6 UNK 1 12.514 4.074 1.406 145 1H7 PPZ 1 1H7 UNK 1 10.360 5.648 1.539 146 2H7 PPZ 1 2H7 UNK 1 9.717 4.509 2.688 147 H8 PPZ 1 H8 UNK 1 11.610 4.926 3.995 148 H13 PPZ 2 H13 UNK 1 -6.577 -4.665 -2.764 149 H12 PPZ 2 H12 UNK 1 -4.472 -5.667 -1.878 150 H11 PPZ 2 H11 UNK 1 -4.088 -5.730 0.576 151 H10 PPZ 2 H10 UNK 1 -5.694 -4.595 2.123 152 H6 PPZ 2 H6 UNK 1 -12.341 -2.852 0.413 153 H2 PPZ 2 H2 UNK 1 -9.565 -2.695 3.943 154 1H6 PPZ 2 1H6 UNK 1 -12.497 -3.779 -1.748 155 2H6 PPZ 2 2H6 UNK 1 -10.742 -3.262 -1.925 156 1H7 PPZ 2 1H7 UNK 1 -10.384 -5.348 -2.292 157 2H7 PPZ 2 2H7 UNK 1 -9.866 -5.027 -0.663 158 H8 PPZ 2 H8 UNK 1 -11.936 -5.907 0.025 Start of MODEL 10 1 1H5* C 1 1H5' C 1 -7.801 -0.854 -8.789 2 2H5* C 1 2H5' C 1 -8.302 -1.842 -10.182 3 H4* C 1 H4' C 1 -10.290 -2.613 -8.922 4 H3* C 1 H3' C 1 -10.040 -0.347 -7.384 5 H1* C 1 H1' C 1 -9.387 -3.740 -6.105 6 1H4 C 1 1H4 C 1 -3.114 -4.410 -4.197 7 2H4 C 1 2H4 C 1 -3.770 -6.050 -4.183 8 H5 C 1 H5 C 1 -4.230 -2.526 -5.231 9 H6 C 1 H6 C 1 -6.373 -1.755 -6.081 10 H5T C 1 H5' C 1 -8.934 0.883 -10.783 11 1H2* C 1 1H2' C 1 -7.907 -1.106 -6.540 12 2H2* C 1 2H2' C 1 -9.012 -1.443 -5.175 13 1H5* G 2 2H5' G 2 -11.787 1.463 -4.902 14 2H5* G 2 1H5' G 2 -10.340 0.906 -5.778 15 H4* G 2 H4' G 2 -10.592 1.087 -2.737 16 H3* G 2 H3' G 2 -9.850 3.160 -4.659 17 H1* G 2 H1' G 2 -8.067 1.225 -1.925 18 H8 G 2 H8 G 2 -6.316 0.984 -5.373 19 H1 G 2 H1 G 2 -3.631 -2.542 -0.733 20 1H2 G 2 1H2 G 2 -6.245 -1.114 1.207 21 2H2 G 2 2H2 G 2 -4.852 -2.176 1.232 22 2H2* G 2 1H2' G 2 -7.601 3.325 -3.021 23 1H2* G 2 2H2' G 2 -7.617 2.531 -4.633 24 1H5* A 3 1H5' A 3 -9.430 2.768 -0.004 25 2H5* A 3 2H5' A 3 -9.766 4.397 0.622 26 H4* A 3 H4' A 3 -8.287 3.378 2.210 27 H3* A 3 H3' A 3 -7.492 5.671 0.655 28 H1* A 3 H1' A 3 -5.296 2.787 2.144 29 H8 A 3 H8 A 3 -5.373 3.786 -1.456 30 1H6 A 3 1H6 A 3 -0.906 -0.274 -2.638 31 2H6 A 3 2H6 A 3 -1.953 1.006 -3.226 32 H2 A 3 H2 A 3 -2.109 -0.722 1.716 33 2H2* A 3 1H2' A 3 -4.895 5.036 1.447 34 1H2* A 3 2H2' A 3 -5.573 4.662 -0.098 35 1H5* T 4 2H5' T 4 -5.992 3.995 4.221 36 2H5* T 4 1H5' T 4 -5.468 5.054 5.553 37 H4* T 4 H4' T 4 -3.960 3.105 5.417 38 H3* T 4 H3' T 4 -3.155 5.878 5.034 39 1H2* T 4 1H2' T 4 -1.975 5.435 3.142 40 2H2* T 4 2H2' T 4 -0.750 4.659 4.206 41 H1* T 4 H1' T 4 -1.723 2.529 3.925 42 H3 T 4 H3 T 4 0.496 1.822 0.065 43 1H5M T 4 1H5M T 4 -3.038 5.891 -0.663 44 2H5M T 4 2H5M T 4 -1.570 5.832 -1.678 45 3H5M T 4 3H5M T 4 -2.876 4.647 -1.931 46 H6 T 4 H6 T 4 -2.923 4.916 1.396 47 1H5* C 5 1H5' C 5 -0.696 2.294 6.726 48 2H5* C 5 2H5' C 5 -0.252 2.994 8.295 49 H4* C 5 H4' C 5 1.258 1.192 7.846 50 H3* C 5 H3' C 5 2.040 3.677 8.598 51 H1* C 5 H1' C 5 3.783 2.131 5.385 52 1H4 C 5 1H4 C 5 1.226 5.856 0.585 53 2H4 C 5 2H4 C 5 2.095 4.502 -0.142 54 H5 C 5 H5 C 5 0.787 5.928 3.048 55 H6 C 5 H6 C 5 1.350 4.863 5.157 56 1H2* C 5 1H2' C 5 2.475 4.561 6.478 57 2H2* C 5 2H2' C 5 4.117 3.907 6.812 58 1H5* G 6 2H5' G 6 5.690 1.739 7.412 59 2H5* G 6 1H5' G 6 6.979 1.873 8.633 60 H4* G 6 H4' G 6 7.897 2.566 6.478 61 H3* G 6 H3' G 6 7.572 4.417 8.630 62 H1* G 6 H1' G 6 7.879 4.606 4.884 63 H8 G 6 H8 G 6 4.408 5.492 5.925 64 H1 G 6 H1 G 6 6.496 8.213 0.547 65 1H2 G 6 1H2 G 6 9.673 7.762 2.066 66 2H2 G 6 2H2 G 6 8.819 8.343 0.632 67 1H2* G 6 1H2' G 6 6.946 6.147 7.296 68 2H2* G 6 2H2' G 6 8.614 6.123 6.612 69 1H5* C 1 1H5' C 1 9.524 6.537 -6.673 70 2H5* C 1 2H5' C 1 8.339 6.586 -5.350 71 H4* C 1 H4' C 1 11.359 6.902 -5.004 72 H3* C 1 H3' C 1 10.318 4.541 -5.730 73 H1* C 1 H1' C 1 9.764 5.450 -1.906 74 1H4 C 1 1H4 C 1 3.468 6.061 -1.259 75 2H4 C 1 2H4 C 1 4.047 7.376 -0.232 76 H5 C 1 H5 C 1 4.782 5.030 -2.990 77 H6 C 1 H6 C 1 7.027 4.665 -3.725 78 H5T C 1 H5' C 1 8.742 9.271 -4.565 79 1H2* C 1 1H2' C 1 8.378 4.702 -4.454 80 2H2* C 1 2H2' C 1 9.339 3.643 -3.384 81 1H5* G 2 1H5' G 2 11.708 0.383 -5.487 82 2H5* G 2 2H5' G 2 10.207 0.852 -6.311 83 H4* G 2 H4' G 2 10.605 0.331 -3.348 84 H3* G 2 H3' G 2 9.342 -1.084 -5.616 85 H1* G 2 H1' G 2 8.283 0.256 -2.244 86 H8 G 2 H8 G 2 6.500 2.204 -5.088 87 H1 G 2 H1 G 2 3.706 2.541 0.683 88 1H2 G 2 1H2 G 2 6.216 0.163 1.512 89 2H2 G 2 2H2 G 2 4.790 1.005 2.084 90 1H2* G 2 1H2' G 2 7.231 -0.417 -4.990 91 2H2* G 2 2H2' G 2 7.443 -1.512 -3.577 92 1H5* A 3 1H5' A 3 9.345 -2.494 -1.120 93 2H5* A 3 2H5' A 3 9.549 -4.259 -1.217 94 H4* A 3 H4' A 3 7.993 -3.898 0.605 95 H3* A 3 H3' A 3 7.327 -5.386 -1.671 96 H1* A 3 H1' A 3 5.058 -3.179 0.447 97 H8 A 3 H8 A 3 5.545 -2.181 -3.138 98 1H6 A 3 1H6 A 3 0.949 1.913 -2.346 99 2H6 A 3 2H6 A 3 2.087 1.194 -3.481 100 H2 A 3 H2 A 3 1.727 -0.166 1.564 101 2H2* A 3 1H2' A 3 4.700 -4.696 -1.356 102 1H2* A 3 2H2' A 3 5.737 -3.744 -2.371 103 1H5* T 4 2H5' T 4 5.739 -5.386 2.424 104 2H5* T 4 1H5' T 4 5.094 -6.618 3.527 105 H4* T 4 H4' T 4 3.232 -5.329 3.302 106 H3* T 4 H3' T 4 3.211 -7.502 1.255 107 1H2* T 4 1H2' T 4 2.065 -6.162 -0.143 108 2H2* T 4 2H2' T 4 0.684 -6.146 1.031 109 H1* T 4 H1' T 4 1.544 -4.244 2.108 110 H3 T 4 H3 T 4 -0.577 -1.505 -0.709 111 1H5M T 4 1H5M T 4 3.045 -2.740 -3.838 112 2H5M T 4 2H5M T 4 1.587 -3.591 -4.384 113 3H5M T 4 3H5M T 4 2.911 -4.509 -3.617 114 H6 T 4 H6 T 4 2.973 -4.712 -1.271 115 1H5* C 5 1H5' C 5 0.353 -6.176 4.485 116 2H5* C 5 2H5' C 5 -0.192 -7.695 5.220 117 H4* C 5 H4' C 5 -1.702 -5.956 5.880 118 H3* C 5 H3' C 5 -2.541 -8.322 4.877 119 H1* C 5 H1' C 5 -3.992 -5.037 3.177 120 1H4 C 5 1H4 C 5 -1.022 -5.157 -2.684 121 2H4 C 5 2H4 C 5 -1.895 -3.630 -2.504 122 H5 C 5 H5 C 5 -0.657 -6.659 -0.713 123 H6 C 5 H6 C 5 -1.395 -7.077 1.570 124 1H2* C 5 1H2' C 5 -2.697 -7.663 2.623 125 2H2* C 5 2H2' C 5 -4.390 -7.319 3.117 126 1H5* G 6 1H5' G 6 -6.167 -5.785 5.053 127 2H5* G 6 2H5' G 6 -7.528 -6.602 5.860 128 H4* G 6 H4' G 6 -8.283 -5.680 3.691 129 H3* G 6 H3' G 6 -8.310 -8.448 4.345 130 H1* G 6 H1' G 6 -8.134 -6.473 1.133 131 H8 G 6 H8 G 6 -4.842 -8.050 1.830 132 H1 G 6 H1 G 6 -6.212 -7.087 -4.327 133 1H2 G 6 1H2 G 6 -9.554 -7.394 -3.197 134 2H2 G 6 2H2 G 6 -8.512 -7.111 -4.596 135 1H2* G 6 1H2' G 6 -7.476 -9.153 2.349 136 2H2* G 6 2H2' G 6 -9.059 -8.672 1.636 137 H13 PPZ 1 H13 UNK 1 7.208 4.991 -0.400 138 H12 PPZ 1 H12 UNK 1 4.877 5.245 0.449 139 H11 PPZ 1 H11 UNK 1 4.257 4.242 2.629 140 H10 PPZ 1 H10 UNK 1 5.964 3.026 3.992 141 H6 PPZ 1 H6 UNK 1 12.883 3.826 3.075 142 H2 PPZ 1 H2 UNK 1 10.054 1.644 5.799 143 1H6 PPZ 1 1H6 UNK 1 12.877 5.409 1.328 144 2H6 PPZ 1 2H6 UNK 1 11.441 4.460 0.674 145 1H7 PPZ 1 1H7 UNK 1 9.892 5.345 2.182 146 2H7 PPZ 1 2H7 UNK 1 10.416 6.356 0.864 147 H8 PPZ 1 H8 UNK 1 11.426 6.491 3.521 148 H13 PPZ 2 H13 UNK 1 -6.753 -3.992 -3.363 149 H12 PPZ 2 H12 UNK 1 -4.549 -4.765 -2.496 150 H11 PPZ 2 H11 UNK 1 -4.273 -5.200 -0.077 151 H10 PPZ 2 H10 UNK 1 -6.164 -4.779 1.509 152 H6 PPZ 2 H6 UNK 1 -12.903 -4.433 -0.507 153 H2 PPZ 2 H2 UNK 1 -10.470 -4.278 3.260 154 1H6 PPZ 2 1H6 UNK 1 -12.695 -4.842 -2.815 155 2H6 PPZ 2 2H6 UNK 1 -11.182 -3.808 -2.699 156 1H7 PPZ 2 1H7 UNK 1 -10.183 -5.545 -3.469 157 2H7 PPZ 2 2H7 UNK 1 -9.847 -5.500 -1.759 158 H8 PPZ 2 H8 UNK 1 -11.501 -7.102 -1.490 Start of MODEL 11 1 1H5* C 1 1H5' C 1 -7.167 -2.922 -9.516 2 2H5* C 1 2H5' C 1 -7.786 -1.275 -9.273 3 H4* C 1 H4' C 1 -9.562 -2.948 -8.930 4 H3* C 1 H3' C 1 -9.163 -0.798 -7.340 5 H1* C 1 H1' C 1 -9.478 -4.268 -5.700 6 1H4 C 1 1H4 C 1 -3.325 -5.595 -3.564 7 2H4 C 1 2H4 C 1 -4.321 -6.973 -3.121 8 H5 C 1 H5 C 1 -4.156 -3.722 -4.876 9 H6 C 1 H6 C 1 -6.129 -2.773 -5.922 10 H5T C 1 H5' C 1 -5.110 -1.394 -8.233 11 1H2* C 1 1H2' C 1 -7.599 -1.906 -5.946 12 2H2* C 1 2H2' C 1 -9.079 -1.996 -4.936 13 1H5* G 2 1H5' G 2 -12.001 1.904 -5.610 14 2H5* G 2 2H5' G 2 -10.503 2.373 -6.434 15 H4* G 2 H4' G 2 -10.830 1.061 -3.743 16 H3* G 2 H3' G 2 -9.661 3.542 -4.869 17 H1* G 2 H1' G 2 -8.522 0.675 -2.673 18 H8 G 2 H8 G 2 -6.715 0.486 -6.082 19 H1 G 2 H1 G 2 -3.748 -2.464 -1.215 20 1H2 G 2 1H2 G 2 -6.335 -0.947 0.682 21 2H2 G 2 2H2 G 2 -4.877 -1.915 0.751 22 1H2* G 2 1H2' G 2 -7.510 2.790 -4.572 23 2H2* G 2 2H2' G 2 -7.833 2.929 -2.806 24 1H5* A 3 2H5' A 3 -9.618 2.379 -0.338 25 2H5* A 3 1H5' A 3 -9.941 3.899 0.528 26 H4* A 3 H4' A 3 -8.286 2.752 1.834 27 H3* A 3 H3' A 3 -7.600 5.198 0.359 28 H1* A 3 H1' A 3 -5.455 2.175 1.588 29 H8 A 3 H8 A 3 -5.741 3.172 -2.118 30 1H6 A 3 1H6 A 3 -0.794 -0.368 -3.155 31 2H6 A 3 2H6 A 3 -1.909 0.835 -3.789 32 H2 A 3 H2 A 3 -1.982 -0.815 1.185 33 1H2* A 3 1H2' A 3 -5.654 4.425 -0.402 34 2H2* A 3 2H2' A 3 -5.036 4.488 1.266 35 1H5* T 4 1H5' T 4 -6.272 3.319 3.820 36 2H5* T 4 2H5' T 4 -5.940 4.299 5.267 37 H4* T 4 H4' T 4 -4.454 2.321 5.233 38 H3* T 4 H3' T 4 -3.634 5.049 5.451 39 1H2* T 4 2H2' T 4 -2.501 4.860 3.255 40 2H2* T 4 1H2' T 4 -1.197 4.411 4.298 41 H1* T 4 H1' T 4 -1.833 2.149 3.934 42 H3 T 4 H3 T 4 0.327 1.638 -0.048 43 1H5M T 4 1H5M T 4 -3.408 5.047 -1.210 44 2H5M T 4 2H5M T 4 -1.777 5.306 -1.860 45 3H5M T 4 3H5M T 4 -2.315 6.218 -0.425 46 H6 T 4 H6 T 4 -2.949 4.707 1.669 47 1H5* C 5 2H5' C 5 -0.296 1.389 4.882 48 2H5* C 5 1H5' C 5 -0.840 1.401 6.573 49 H4* C 5 H4' C 5 1.257 0.546 6.920 50 H3* C 5 H3' C 5 1.148 3.131 7.709 51 H1* C 5 H1' C 5 3.774 2.417 4.710 52 1H4 C 5 1H4 C 5 1.044 5.817 0.010 53 2H4 C 5 2H4 C 5 2.105 4.623 -0.734 54 H5 C 5 H5 C 5 0.278 5.558 2.358 55 H6 C 5 H6 C 5 0.651 4.347 4.400 56 1H2* C 5 1H2' C 5 1.698 4.215 5.740 57 2H2* C 5 2H2' C 5 3.373 3.996 6.319 58 1H5* G 6 1H5' G 6 5.317 1.279 7.653 59 2H5* G 6 2H5' G 6 6.159 1.685 9.165 60 H4* G 6 H4' G 6 7.730 1.383 7.240 61 H3* G 6 H3' G 6 7.762 3.389 9.151 62 H1* G 6 H1' G 6 8.257 4.081 5.385 63 H8 G 6 H8 G 6 4.636 4.407 6.384 64 H1 G 6 H1 G 6 6.591 7.930 1.423 65 1H2 G 6 1H2 G 6 9.741 7.533 2.999 66 2H2 G 6 2H2 G 6 8.890 8.233 1.619 67 1H2* G 6 1H2' G 6 6.822 5.053 7.841 68 2H2* G 6 2H2' G 6 8.553 5.332 7.420 69 1H5* C 1 1H5' C 1 10.157 7.761 -6.004 70 2H5* C 1 2H5' C 1 8.894 6.912 -5.089 71 H4* C 1 H4' C 1 11.720 7.598 -4.221 72 H3* C 1 H3' C 1 10.830 5.308 -5.290 73 H1* C 1 H1' C 1 10.102 5.709 -1.442 74 1H4 C 1 1H4 C 1 3.704 6.341 -0.927 75 2H4 C 1 2H4 C 1 4.305 7.334 0.397 76 H5 C 1 H5 C 1 5.080 5.593 -2.775 77 H6 C 1 H6 C 1 7.350 5.299 -3.495 78 H5T C 1 H5' C 1 10.124 10.102 -4.182 79 1H2* C 1 1H2' C 1 8.789 5.309 -4.117 80 2H2* C 1 2H2' C 1 9.697 4.105 -3.159 81 1H5* G 2 2H5' G 2 12.355 1.186 -5.493 82 2H5* G 2 1H5' G 2 10.988 1.786 -6.455 83 H4* G 2 H4' G 2 10.976 0.907 -3.551 84 H3* G 2 H3' G 2 9.887 -0.183 -6.100 85 H1* G 2 H1' G 2 8.682 0.815 -2.664 86 H8 G 2 H8 G 2 7.056 3.045 -5.380 87 H1 G 2 H1 G 2 3.772 2.576 0.114 88 1H2 G 2 1H2 G 2 6.268 0.165 0.866 89 2H2 G 2 2H2 G 2 4.805 0.950 1.432 90 1H2* G 2 1H2' G 2 7.755 0.438 -5.524 91 2H2* G 2 2H2' G 2 7.867 -0.800 -4.223 92 1H5* A 3 1H5' A 3 9.392 -1.826 -1.706 93 2H5* A 3 2H5' A 3 9.803 -3.532 -1.979 94 H4* A 3 H4' A 3 8.284 -3.548 -0.160 95 H3* A 3 H3' A 3 7.707 -4.824 -2.619 96 H1* A 3 H1' A 3 5.137 -3.140 -0.253 97 H8 A 3 H8 A 3 5.801 -1.373 -3.668 98 1H6 A 3 1H6 A 3 0.879 2.101 -2.408 99 2H6 A 3 2H6 A 3 2.085 1.613 -3.593 100 H2 A 3 H2 A 3 1.769 -0.408 1.227 101 1H2* A 3 1H2' A 3 5.911 -3.448 -3.152 102 2H2* A 3 2H2' A 3 5.015 -4.603 -2.125 103 1H5* T 4 1H5' T 4 5.976 -5.336 1.354 104 2H5* T 4 2H5' T 4 5.533 -6.989 1.842 105 H4* T 4 H4' T 4 4.070 -5.302 2.947 106 H3* T 4 H3' T 4 3.241 -7.612 1.573 107 1H2* T 4 1H2' T 4 2.493 -6.343 -0.304 108 2H2* T 4 2H2' T 4 0.970 -6.391 0.649 109 H1* T 4 H1' T 4 1.533 -4.323 1.758 110 H3 T 4 H3 T 4 -0.471 -1.603 -1.161 111 1H5M T 4 1H5M T 4 3.662 -3.678 -3.816 112 2H5M T 4 2H5M T 4 2.248 -4.618 -4.356 113 3H5M T 4 3H5M T 4 2.309 -2.862 -4.637 114 H6 T 4 H6 T 4 3.081 -4.824 -1.581 115 1H5* C 5 2H5' C 5 0.107 -5.005 4.291 116 2H5* C 5 1H5' C 5 -0.145 -6.432 5.314 117 H4* C 5 H4' C 5 -2.030 -5.068 5.694 118 H3* C 5 H3' C 5 -2.331 -7.631 4.901 119 H1* C 5 H1' C 5 -4.176 -4.952 2.690 120 1H4 C 5 1H4 C 5 -1.049 -5.097 -3.018 121 2H4 C 5 2H4 C 5 -2.007 -3.615 -2.947 122 H5 C 5 H5 C 5 -0.844 -6.585 -1.026 123 H6 C 5 H6 C 5 -1.509 -6.844 1.302 124 2H2* C 5 1H2' C 5 -4.027 -7.298 2.797 125 1H2* C 5 2H2' C 5 -2.293 -7.064 2.569 126 1H5* G 6 2H5' G 6 -6.155 -5.329 5.803 127 2H5* G 6 1H5' G 6 -7.328 -6.271 6.751 128 H4* G 6 H4' G 6 -8.363 -4.578 5.178 129 H3* G 6 H3' G 6 -9.248 -7.129 5.723 130 H1* G 6 H1' G 6 -8.900 -5.818 2.066 131 H8 G 6 H8 G 6 -5.753 -7.502 3.268 132 H1 G 6 H1 G 6 -6.834 -7.539 -3.029 133 1H2 G 6 1H2 G 6 -10.204 -7.188 -2.004 134 2H2 G 6 2H2 G 6 -9.115 -7.305 -3.391 135 1H2* G 6 1H2' G 6 -8.377 -8.185 3.847 136 2H2* G 6 2H2' G 6 -9.958 -7.684 3.149 137 H13 PPZ 1 H13 UNK 1 7.109 5.005 -0.081 138 H12 PPZ 1 H12 UNK 1 4.796 4.961 0.844 139 H11 PPZ 1 H11 UNK 1 4.351 3.747 2.961 140 H10 PPZ 1 H10 UNK 1 6.158 2.382 4.032 141 H6 PPZ 1 H6 UNK 1 13.019 3.562 2.998 142 H2 PPZ 1 H2 UNK 1 10.355 0.858 5.404 143 1H6 PPZ 1 1H6 UNK 1 11.437 4.614 0.838 144 2H6 PPZ 1 2H6 UNK 1 12.909 5.440 1.580 145 1H7 PPZ 1 1H7 UNK 1 9.962 5.159 2.514 146 2H7 PPZ 1 2H7 UNK 1 10.475 6.481 1.490 147 H8 PPZ 1 H8 UNK 1 11.524 5.906 4.072 148 H13 PPZ 2 H13 UNK 1 -6.840 -4.234 -2.828 149 H12 PPZ 2 H12 UNK 1 -4.768 -5.142 -1.786 150 H11 PPZ 2 H11 UNK 1 -4.629 -5.313 0.689 151 H10 PPZ 2 H10 UNK 1 -6.403 -4.292 2.123 152 H6 PPZ 2 H6 UNK 1 -12.987 -3.235 -0.060 153 H2 PPZ 2 H2 UNK 1 -10.506 -2.624 3.635 154 1H6 PPZ 2 1H6 UNK 1 -12.862 -4.135 -2.235 155 2H6 PPZ 2 2H6 UNK 1 -11.197 -3.354 -2.293 156 1H7 PPZ 2 1H7 UNK 1 -10.152 -4.999 -0.993 157 2H7 PPZ 2 2H7 UNK 1 -10.514 -5.355 -2.661 158 H8 PPZ 2 H8 UNK 1 -12.059 -6.207 -0.431 Start of MODEL 12 1 1H5* C 1 2H5' C 1 -7.614 -1.980 -9.501 2 2H5* C 1 1H5' C 1 -8.066 -0.503 -8.622 3 H4* C 1 H4' C 1 -9.826 -2.295 -8.586 4 H3* C 1 H3' C 1 -9.298 -0.619 -6.531 5 H1* C 1 H1' C 1 -9.386 -4.362 -5.870 6 1H4 C 1 1H4 C 1 -3.190 -5.724 -4.053 7 2H4 C 1 2H4 C 1 -4.192 -7.086 -3.564 8 H5 C 1 H5 C 1 -4.023 -3.897 -5.431 9 H6 C 1 H6 C 1 -6.033 -2.915 -6.351 10 H5T C 1 H5' C 1 -5.237 -1.089 -8.301 11 1H2* C 1 1H2' C 1 -7.479 -2.003 -5.771 12 2H2* C 1 2H2' C 1 -8.775 -2.364 -4.589 13 1H5* G 2 2H5' G 2 -11.389 1.875 -5.770 14 2H5* G 2 1H5' G 2 -10.319 0.618 -6.420 15 H4* G 2 H4' G 2 -10.448 1.198 -3.436 16 H3* G 2 H3' G 2 -9.215 2.903 -5.550 17 H1* G 2 H1' G 2 -8.094 0.775 -2.554 18 H8 G 2 H8 G 2 -6.491 0.059 -6.017 19 H1 G 2 H1 G 2 -3.611 -2.793 -1.055 20 1H2 G 2 1H2 G 2 -5.972 -0.856 0.794 21 2H2 G 2 2H2 G 2 -4.621 -1.958 0.916 22 1H2* G 2 1H2' G 2 -7.121 2.216 -5.034 23 2H2* G 2 2H2' G 2 -7.352 2.876 -3.380 24 1H5* A 3 2H5' A 3 -9.318 2.985 -1.128 25 2H5* A 3 1H5' A 3 -9.560 4.648 -0.562 26 H4* A 3 H4' A 3 -8.446 3.408 1.177 27 H3* A 3 H3' A 3 -7.517 5.823 0.166 28 H1* A 3 H1' A 3 -5.198 2.876 1.188 29 H8 A 3 H8 A 3 -5.601 3.488 -2.635 30 1H6 A 3 1H6 A 3 -1.053 -0.541 -3.467 31 2H6 A 3 2H6 A 3 -2.142 0.651 -4.162 32 H2 A 3 H2 A 3 -2.049 -0.492 0.947 33 1H2* A 3 1H2' A 3 -5.731 4.864 -1.019 34 2H2* A 3 2H2' A 3 -4.909 5.143 0.551 35 1H5* T 4 2H5' T 4 -6.067 3.714 3.843 36 2H5* T 4 1H5' T 4 -5.604 4.756 5.210 37 H4* T 4 H4' T 4 -4.165 2.726 5.111 38 H3* T 4 H3' T 4 -3.264 5.421 5.232 39 1H2* T 4 1H2' T 4 -2.373 5.339 3.044 40 2H2* T 4 2H2' T 4 -0.949 4.682 3.918 41 H1* T 4 H1' T 4 -1.720 2.424 3.622 42 H3 T 4 H3 T 4 0.433 1.781 -0.248 43 1H5M T 4 1H5M T 4 -2.233 4.848 -2.477 44 2H5M T 4 2H5M T 4 -3.459 5.337 -1.280 45 3H5M T 4 3H5M T 4 -1.891 6.184 -1.355 46 H6 T 4 H6 T 4 -3.019 4.845 1.123 47 1H5* C 5 1H5' C 5 -0.534 1.811 6.944 48 2H5* C 5 2H5' C 5 0.010 2.585 8.447 49 H4* C 5 H4' C 5 1.591 0.850 7.796 50 H3* C 5 H3' C 5 2.350 3.296 8.620 51 H1* C 5 H1' C 5 3.749 2.070 5.176 52 1H4 C 5 1H4 C 5 0.926 5.874 0.639 53 2H4 C 5 2H4 C 5 1.801 4.557 -0.155 54 H5 C 5 H5 C 5 0.676 5.919 3.127 55 H6 C 5 H6 C 5 1.257 4.735 5.173 56 1H2* C 5 1H2' C 5 2.227 4.309 6.478 57 2H2* C 5 2H2' C 5 3.990 3.958 6.549 58 1H5* G 6 1H5' G 6 5.803 0.604 7.263 59 2H5* G 6 2H5' G 6 7.268 0.106 8.127 60 H4* G 6 H4' G 6 8.093 1.409 6.398 61 H3* G 6 H3' G 6 8.176 2.604 8.987 62 H1* G 6 H1' G 6 8.251 3.764 5.395 63 H8 G 6 H8 G 6 5.052 4.838 7.095 64 H1 G 6 H1 G 6 6.544 7.947 1.730 65 1H2 G 6 1H2 G 6 9.853 7.225 2.684 66 2H2 G 6 2H2 G 6 8.821 7.952 1.450 67 1H2* G 6 1H2' G 6 7.514 4.658 8.175 68 2H2* G 6 2H2' G 6 9.162 4.747 7.440 69 1H5* C 1 2H5' C 1 6.944 5.636 -5.350 70 2H5* C 1 1H5' C 1 6.961 7.139 -6.301 71 H4* C 1 H4' C 1 9.350 7.473 -5.742 72 H3* C 1 H3' C 1 9.596 4.812 -5.452 73 H1* C 1 H1' C 1 9.385 6.904 -2.330 74 1H4 C 1 1H4 C 1 3.200 6.396 0.113 75 2H4 C 1 2H4 C 1 4.087 7.409 1.242 76 H5 C 1 H5 C 1 4.144 5.545 -1.945 77 H6 C 1 H6 C 1 6.149 5.402 -3.284 78 H5T C 1 H5' C 1 7.623 4.024 -7.289 79 1H2* C 1 1H2' C 1 7.798 4.764 -3.810 80 2H2* C 1 2H2' C 1 9.266 4.500 -2.824 81 1H5* G 2 1H5' G 2 11.697 2.256 -5.105 82 2H5* G 2 2H5' G 2 10.149 3.132 -5.102 83 H4* G 2 H4' G 2 11.001 1.162 -2.929 84 H3* G 2 H3' G 2 10.214 0.448 -5.520 85 H1* G 2 H1' G 2 8.132 0.407 -2.426 86 H8 G 2 H8 G 2 6.696 3.014 -4.891 87 H1 G 2 H1 G 2 3.503 2.544 0.651 88 1H2 G 2 1H2 G 2 6.043 0.167 1.376 89 2H2 G 2 2H2 G 2 4.585 0.939 1.967 90 2H2* G 2 1H2' G 2 7.694 -0.200 -4.757 91 1H2* G 2 2H2' G 2 8.066 1.487 -5.274 92 1H5* A 3 1H5' A 3 9.300 -1.975 -1.557 93 2H5* A 3 2H5' A 3 9.683 -3.637 -2.050 94 H4* A 3 H4' A 3 8.187 -3.739 -0.165 95 H3* A 3 H3' A 3 7.592 -4.979 -2.638 96 H1* A 3 H1' A 3 5.008 -3.284 -0.241 97 H8 A 3 H8 A 3 5.729 -1.639 -3.704 98 1H6 A 3 1H6 A 3 0.957 2.044 -2.572 99 2H6 A 3 2H6 A 3 2.100 1.401 -3.742 100 H2 A 3 H2 A 3 1.877 -0.238 1.234 101 1H2* A 3 1H2' A 3 5.778 -3.648 -3.133 102 2H2* A 3 2H2' A 3 4.918 -4.802 -2.066 103 1H5* T 4 2H5' T 4 5.818 -5.502 1.322 104 2H5* T 4 1H5' T 4 5.280 -7.125 1.814 105 H4* T 4 H4' T 4 3.834 -5.331 2.791 106 H3* T 4 H3' T 4 2.941 -7.611 1.289 107 1H2* T 4 1H2' T 4 1.966 -6.290 -0.376 108 2H2* T 4 2H2' T 4 0.619 -6.158 0.803 109 H1* T 4 H1' T 4 1.504 -4.132 1.713 110 H3 T 4 H3 T 4 -0.535 -1.476 -1.306 111 1H5M T 4 1H5M T 4 2.674 -4.898 -4.017 112 2H5M T 4 2H5M T 4 1.527 -3.803 -4.833 113 3H5M T 4 3H5M T 4 3.105 -3.188 -4.298 114 H6 T 4 H6 T 4 2.842 -4.895 -1.651 115 1H5* C 5 2H5' C 5 0.473 -5.487 4.611 116 2H5* C 5 1H5' C 5 -0.086 -6.845 5.607 117 H4* C 5 H4' C 5 -1.515 -4.940 5.991 118 H3* C 5 H3' C 5 -2.501 -7.406 5.504 119 H1* C 5 H1' C 5 -3.865 -4.467 3.225 120 1H4 C 5 1H4 C 5 -1.056 -5.615 -2.626 121 2H4 C 5 2H4 C 5 -1.925 -4.075 -2.663 122 H5 C 5 H5 C 5 -0.836 -6.907 -0.491 123 H6 C 5 H6 C 5 -1.502 -6.932 1.857 124 1H2* C 5 1H2' C 5 -2.700 -7.205 3.162 125 2H2* C 5 2H2' C 5 -4.359 -6.683 3.625 126 1H5* G 6 1H5' G 6 -5.830 -4.526 5.259 127 2H5* G 6 2H5' G 6 -7.210 -4.931 6.310 128 H4* G 6 H4' G 6 -7.996 -4.308 4.024 129 H3* G 6 H3' G 6 -8.505 -6.771 5.342 130 H1* G 6 H1' G 6 -8.290 -5.717 1.730 131 H8 G 6 H8 G 6 -5.309 -7.779 2.645 132 H1 G 6 H1 G 6 -6.881 -7.678 -3.531 133 1H2 G 6 1H2 G 6 -10.153 -7.142 -2.268 134 2H2 G 6 2H2 G 6 -9.163 -7.323 -3.722 135 1H2* G 6 1H2' G 6 -7.942 -8.084 3.565 136 2H2* G 6 2H2' G 6 -9.499 -7.538 2.833 137 H13 PPZ 1 H13 UNK 1 6.778 4.892 0.324 138 H12 PPZ 1 H12 UNK 1 4.596 5.227 1.480 139 H11 PPZ 1 H11 UNK 1 4.199 4.123 3.668 140 H10 PPZ 1 H10 UNK 1 5.829 2.438 4.539 141 H6 PPZ 1 H6 UNK 1 12.606 2.718 3.097 142 H2 PPZ 1 H2 UNK 1 9.816 0.161 5.442 143 1H6 PPZ 1 1H6 UNK 1 11.236 3.956 0.931 144 2H6 PPZ 1 2H6 UNK 1 12.693 4.657 1.785 145 1H7 PPZ 1 1H7 UNK 1 9.645 4.595 2.372 146 2H7 PPZ 1 2H7 UNK 1 10.424 5.934 1.566 147 H8 PPZ 1 H8 UNK 1 9.938 5.827 4.023 148 H13 PPZ 2 H13 UNK 1 -6.546 -4.550 -3.237 149 H12 PPZ 2 H12 UNK 1 -4.485 -5.499 -2.216 150 H11 PPZ 2 H11 UNK 1 -4.257 -5.547 0.255 151 H10 PPZ 2 H10 UNK 1 -5.977 -4.437 1.694 152 H6 PPZ 2 H6 UNK 1 -12.539 -2.860 -0.415 153 H2 PPZ 2 H2 UNK 1 -9.967 -2.552 3.254 154 1H6 PPZ 2 1H6 UNK 1 -10.844 -3.279 -2.659 155 2H6 PPZ 2 2H6 UNK 1 -12.567 -3.886 -2.535 156 1H7 PPZ 2 1H7 UNK 1 -10.310 -5.326 -2.948 157 2H7 PPZ 2 2H7 UNK 1 -9.931 -4.971 -1.289 158 H8 PPZ 2 H8 UNK 1 -12.013 -5.956 -0.758 Start of MODEL 13 1 1H5* C 1 1H5' C 1 -7.275 -2.041 -8.741 2 2H5* C 1 2H5' C 1 -8.528 -0.974 -9.401 3 H4* C 1 H4' C 1 -10.002 -2.431 -8.473 4 H3* C 1 H3' C 1 -9.668 -0.564 -6.496 5 H1* C 1 H1' C 1 -9.464 -4.213 -5.753 6 1H4 C 1 1H4 C 1 -3.279 -5.439 -3.720 7 2H4 C 1 2H4 C 1 -4.248 -6.837 -3.283 8 H5 C 1 H5 C 1 -4.138 -3.575 -5.028 9 H6 C 1 H6 C 1 -6.138 -2.614 -5.982 10 H5T C 1 H5' C 1 -8.229 1.151 -7.842 11 1H2* C 1 1H2' C 1 -7.729 -1.714 -5.654 12 2H2* C 1 2H2' C 1 -9.008 -2.154 -4.477 13 1H5* G 2 1H5' G 2 -11.741 1.752 -5.526 14 2H5* G 2 2H5' G 2 -10.575 0.570 -6.148 15 H4* G 2 H4' G 2 -10.936 0.943 -3.160 16 H3* G 2 H3' G 2 -10.032 3.050 -4.957 17 H1* G 2 H1' G 2 -8.356 0.897 -2.315 18 H8 G 2 H8 G 2 -6.815 0.374 -5.853 19 H1 G 2 H1 G 2 -3.641 -2.447 -1.065 20 1H2 G 2 1H2 G 2 -6.102 -0.793 0.920 21 2H2 G 2 2H2 G 2 -4.675 -1.810 0.950 22 1H2* G 2 1H2' G 2 -7.835 2.302 -4.954 23 2H2* G 2 2H2' G 2 -7.786 3.017 -3.305 24 1H5* A 3 2H5' A 3 -9.503 2.646 -0.327 25 2H5* A 3 1H5' A 3 -9.781 4.276 0.324 26 H4* A 3 H4' A 3 -8.186 3.176 1.774 27 H3* A 3 H3' A 3 -7.553 5.557 0.237 28 H1* A 3 H1' A 3 -5.234 2.644 1.497 29 H8 A 3 H8 A 3 -5.659 3.500 -2.258 30 1H6 A 3 1H6 A 3 -0.990 -0.312 -3.417 31 2H6 A 3 2H6 A 3 -2.115 0.897 -4.016 32 H2 A 3 H2 A 3 -1.985 -0.637 0.993 33 1H2* A 3 1H2' A 3 -5.610 4.768 -0.601 34 2H2* A 3 2H2' A 3 -4.939 4.948 1.042 35 1H5* T 4 1H5' T 4 -6.143 3.758 3.693 36 2H5* T 4 2H5' T 4 -5.717 4.701 5.140 37 H4* T 4 H4' T 4 -4.323 2.656 4.976 38 H3* T 4 H3' T 4 -3.341 5.333 5.251 39 1H2* T 4 1H2' T 4 -2.244 5.274 3.178 40 2H2* T 4 2H2' T 4 -0.964 4.456 4.136 41 H1* T 4 H1' T 4 -1.815 2.309 3.611 42 H3 T 4 H3 T 4 0.447 1.799 -0.235 43 1H5M T 4 1H5M T 4 -2.887 4.860 -2.113 44 2H5M T 4 2H5M T 4 -2.881 6.062 -0.792 45 3H5M T 4 3H5M T 4 -1.448 5.858 -1.832 46 H6 T 4 H6 T 4 -2.953 4.876 1.214 47 1H5* C 5 1H5' C 5 -0.484 1.388 5.064 48 2H5* C 5 2H5' C 5 -0.891 1.523 6.785 49 H4* C 5 H4' C 5 0.996 0.198 6.874 50 H3* C 5 H3' C 5 1.289 2.590 8.070 51 H1* C 5 H1' C 5 3.853 1.972 5.009 52 1H4 C 5 1H4 C 5 1.329 5.735 0.360 53 2H4 C 5 2H4 C 5 2.200 4.396 -0.416 54 H5 C 5 H5 C 5 0.799 5.661 2.817 55 H6 C 5 H6 C 5 1.298 4.462 4.864 56 1H2* C 5 1H2' C 5 1.988 3.873 6.233 57 2H2* C 5 2H2' C 5 3.612 3.346 6.800 58 1H5* G 6 1H5' G 6 5.355 0.851 6.872 59 2H5* G 6 2H5' G 6 6.326 0.797 8.361 60 H4* G 6 H4' G 6 7.829 1.450 6.575 61 H3* G 6 H3' G 6 7.468 2.944 8.887 62 H1* G 6 H1' G 6 7.949 4.392 5.667 63 H8 G 6 H8 G 6 4.377 4.812 6.600 64 H1 G 6 H1 G 6 5.960 7.988 1.261 65 1H2 G 6 1H2 G 6 9.177 7.692 2.667 66 2H2 G 6 2H2 G 6 8.239 8.315 1.307 67 2H2* G 6 1H2' G 6 7.161 5.392 7.736 68 1H2* G 6 2H2' G 6 5.838 4.240 7.531 69 1H5* C 1 2H5' C 1 8.673 4.712 -5.713 70 2H5* C 1 1H5' C 1 9.566 5.934 -6.646 71 H4* C 1 H4' C 1 11.046 6.336 -4.705 72 H3* C 1 H3' C 1 10.347 3.722 -3.994 73 H1* C 1 H1' C 1 9.658 6.862 -2.074 74 1H4 C 1 1H4 C 1 3.171 6.356 -0.920 75 2H4 C 1 2H4 C 1 3.803 7.310 0.407 76 H5 C 1 H5 C 1 4.422 5.683 -2.830 77 H6 C 1 H6 C 1 6.648 5.509 -3.739 78 H5T C 1 H5' C 1 12.028 4.550 -6.825 79 1H2* C 1 1H2' C 1 8.229 4.407 -3.170 80 2H2* C 1 2H2' C 1 9.191 4.428 -1.675 81 1H5* G 2 2H5' G 2 12.462 1.507 -4.697 82 2H5* G 2 1H5' G 2 11.310 2.853 -4.617 83 H4* G 2 H4' G 2 11.340 0.782 -2.409 84 H3* G 2 H3' G 2 10.773 0.111 -5.188 85 H1* G 2 H1' G 2 8.721 0.385 -2.002 86 H8 G 2 H8 G 2 7.608 3.013 -4.642 87 H1 G 2 H1 G 2 3.736 2.332 0.410 88 1H2 G 2 1H2 G 2 6.169 -0.145 1.278 89 2H2 G 2 2H2 G 2 4.643 0.573 1.741 90 2H2* G 2 1H2' G 2 8.381 -0.791 -4.061 91 1H2* G 2 2H2' G 2 8.539 0.731 -5.008 92 1H5* A 3 2H5' A 3 9.551 -1.916 -1.244 93 2H5* A 3 1H5' A 3 9.933 -3.639 -1.461 94 H4* A 3 H4' A 3 8.059 -3.603 0.012 95 H3* A 3 H3' A 3 7.765 -4.573 -2.734 96 H1* A 3 H1' A 3 5.203 -3.042 -0.195 97 H8 A 3 H8 A 3 5.904 -1.472 -3.654 98 1H6 A 3 1H6 A 3 1.011 2.148 -2.685 99 2H6 A 3 2H6 A 3 2.200 1.552 -3.839 100 H2 A 3 H2 A 3 1.786 -0.174 1.084 101 1H2* A 3 1H2' A 3 5.822 -3.503 -3.105 102 2H2* A 3 2H2' A 3 5.063 -4.626 -1.947 103 1H5* T 4 2H5' T 4 6.038 -5.228 0.944 104 2H5* T 4 1H5' T 4 5.582 -6.856 1.494 105 H4* T 4 H4' T 4 4.115 -5.139 2.504 106 H3* T 4 H3' T 4 3.254 -7.452 1.088 107 1H2* T 4 1H2' T 4 2.287 -6.176 -0.651 108 2H2* T 4 2H2' T 4 0.899 -6.141 0.488 109 H1* T 4 H1' T 4 1.646 -4.090 1.456 110 H3 T 4 H3 T 4 -0.491 -1.402 -1.420 111 1H5M T 4 1H5M T 4 2.363 -2.587 -4.904 112 2H5M T 4 2H5M T 4 3.562 -3.654 -4.134 113 3H5M T 4 3H5M T 4 2.039 -4.330 -4.766 114 H6 T 4 H6 T 4 3.033 -4.641 -1.926 115 1H5* C 5 1H5' C 5 0.313 -5.003 4.120 116 2H5* C 5 2H5' C 5 0.087 -6.448 5.124 117 H4* C 5 H4' C 5 -1.780 -5.084 5.581 118 H3* C 5 H3' C 5 -2.114 -7.636 4.742 119 H1* C 5 H1' C 5 -3.997 -4.866 2.590 120 1H4 C 5 1H4 C 5 -0.965 -5.160 -3.132 121 2H4 C 5 2H4 C 5 -1.900 -3.658 -3.024 122 H5 C 5 H5 C 5 -0.721 -6.636 -1.098 123 H6 C 5 H6 C 5 -1.388 -6.858 1.240 124 2H2* C 5 1H2' C 5 -3.933 -7.219 2.745 125 1H2* C 5 2H2' C 5 -2.213 -7.055 2.427 126 1H5* G 6 1H5' G 6 -5.900 -5.289 5.649 127 2H5* G 6 2H5' G 6 -7.052 -6.218 6.634 128 H4* G 6 H4' G 6 -8.126 -4.555 5.064 129 H3* G 6 H3' G 6 -8.985 -7.120 5.633 130 H1* G 6 H1' G 6 -8.729 -5.751 1.984 131 H8 G 6 H8 G 6 -5.570 -7.486 3.084 132 H1 G 6 H1 G 6 -6.751 -7.434 -3.193 133 1H2 G 6 1H2 G 6 -10.112 -7.219 -2.146 134 2H2 G 6 2H2 G 6 -9.023 -7.234 -3.533 135 1H2* G 6 1H2' G 6 -8.185 -8.157 3.708 136 2H2* G 6 2H2' G 6 -9.782 -7.629 3.070 137 H13 PPZ 1 H13 UNK 1 6.832 5.206 -0.327 138 H12 PPZ 1 H12 UNK 1 4.562 5.157 0.696 139 H11 PPZ 1 H11 UNK 1 4.190 3.867 2.777 140 H10 PPZ 1 H10 UNK 1 6.054 2.542 3.795 141 H6 PPZ 1 H6 UNK 1 12.780 4.007 2.608 142 H2 PPZ 1 H2 UNK 1 10.299 1.193 5.100 143 1H6 PPZ 1 1H6 UNK 1 11.019 4.990 0.543 144 2H6 PPZ 1 2H6 UNK 1 12.441 5.922 1.264 145 1H7 PPZ 1 1H7 UNK 1 9.813 6.594 1.295 146 2H7 PPZ 1 2H7 UNK 1 9.636 5.316 2.456 147 H8 PPZ 1 H8 UNK 1 11.254 6.410 3.742 148 H13 PPZ 2 H13 UNK 1 -6.792 -4.112 -2.939 149 H12 PPZ 2 H12 UNK 1 -4.711 -5.083 -1.971 150 H11 PPZ 2 H11 UNK 1 -4.486 -5.269 0.496 151 H10 PPZ 2 H10 UNK 1 -6.204 -4.240 1.995 152 H6 PPZ 2 H6 UNK 1 -12.825 -3.253 0.150 153 H2 PPZ 2 H2 UNK 1 -10.203 -2.517 3.665 154 1H6 PPZ 2 1H6 UNK 1 -12.834 -4.360 -1.912 155 2H6 PPZ 2 2H6 UNK 1 -11.293 -3.438 -2.240 156 1H7 PPZ 2 1H7 UNK 1 -9.841 -4.746 -1.185 157 2H7 PPZ 2 2H7 UNK 1 -10.613 -5.572 -2.518 158 H8 PPZ 2 H8 UNK 1 -10.259 -6.583 -0.279 Start of MODEL 14 1 1H5* C 1 1H5' C 1 -8.499 -1.798 -9.749 2 2H5* C 1 2H5' C 1 -7.466 -2.534 -8.508 3 H4* C 1 H4' C 1 -10.349 -3.366 -9.080 4 H3* C 1 H3' C 1 -9.787 -0.928 -8.142 5 H1* C 1 H1' C 1 -9.776 -3.776 -5.512 6 1H4 C 1 1H4 C 1 -3.397 -4.825 -4.160 7 2H4 C 1 2H4 C 1 -4.126 -6.403 -3.860 8 H5 C 1 H5 C 1 -4.529 -3.015 -5.284 9 H6 C 1 H6 C 1 -6.642 -2.239 -6.096 10 H5T C 1 H5' C 1 -7.308 -5.128 -9.647 11 1H2* C 1 1H2' C 1 -7.963 -1.722 -6.807 12 2H2* C 1 2H2' C 1 -9.207 -1.423 -5.561 13 1H5* G 2 1H5' G 2 -11.062 1.910 -5.902 14 2H5* G 2 2H5' G 2 -9.796 0.857 -6.575 15 H4* G 2 H4' G 2 -10.179 1.301 -3.582 16 H3* G 2 H3' G 2 -8.738 2.928 -5.635 17 H1* G 2 H1' G 2 -7.830 0.843 -2.518 18 H8 G 2 H8 G 2 -6.032 0.269 -5.930 19 H1 G 2 H1 G 2 -3.327 -2.593 -0.854 20 1H2 G 2 1H2 G 2 -5.830 -0.807 0.908 21 2H2 G 2 2H2 G 2 -4.468 -1.895 1.053 22 2H2* G 2 1H2' G 2 -7.207 2.967 -3.186 23 1H2* G 2 2H2' G 2 -6.701 2.403 -4.816 24 1H5* A 3 1H5' A 3 -9.197 3.536 -1.161 25 2H5* A 3 2H5' A 3 -9.330 5.272 -0.807 26 H4* A 3 H4' A 3 -8.158 4.238 1.035 27 H3* A 3 H3' A 3 -6.981 6.271 -0.626 28 H1* A 3 H1' A 3 -5.187 3.282 1.221 29 H8 A 3 H8 A 3 -5.299 3.618 -2.623 30 1H6 A 3 1H6 A 3 -1.613 0.511 -3.744 31 2H6 A 3 2H6 A 3 -0.479 -0.236 -2.699 32 H2 A 3 H2 A 3 -2.110 -0.238 1.407 33 1H2* A 3 1H2' A 3 -5.126 5.090 -1.182 34 2H2* A 3 2H2' A 3 -4.565 5.435 0.478 35 1H5* T 4 2H5' T 4 -6.111 4.758 3.195 36 2H5* T 4 1H5' T 4 -5.599 5.829 4.516 37 H4* T 4 H4' T 4 -4.625 3.531 4.688 38 H3* T 4 H3' T 4 -3.300 5.968 5.064 39 1H2* T 4 1H2' T 4 -2.197 5.810 2.950 40 2H2* T 4 2H2' T 4 -0.972 5.028 4.009 41 H1* T 4 H1' T 4 -1.923 2.838 3.552 42 H3 T 4 H3 T 4 0.522 2.001 -0.164 43 1H5M T 4 1H5M T 4 -2.245 6.576 -1.010 44 2H5M T 4 2H5M T 4 -2.651 5.298 -2.189 45 3H5M T 4 3H5M T 4 -1.008 5.965 -2.139 46 H6 T 4 H6 T 4 -2.724 5.371 0.987 47 1H5* C 5 2H5' C 5 -1.123 1.801 5.804 48 2H5* C 5 1H5' C 5 -1.090 2.059 7.557 49 H4* C 5 H4' C 5 0.490 0.362 7.105 50 H3* C 5 H3' C 5 1.204 2.507 8.565 51 H1* C 5 H1' C 5 3.507 1.756 5.420 52 1H4 C 5 1H4 C 5 1.274 6.111 0.941 53 2H4 C 5 2H4 C 5 2.115 4.801 0.098 54 H5 C 5 H5 C 5 0.842 5.962 3.401 55 H6 C 5 H6 C 5 1.248 4.602 5.381 56 1H2* C 5 1H2' C 5 1.954 3.881 6.778 57 2H2* C 5 2H2' C 5 3.514 3.121 7.243 58 1H5* G 6 2H5' G 6 4.900 0.346 6.986 59 2H5* G 6 1H5' G 6 5.934 -0.029 8.385 60 H4* G 6 H4' G 6 7.442 0.739 6.680 61 H3* G 6 H3' G 6 7.161 2.061 9.126 62 H1* G 6 H1' G 6 7.969 3.484 6.002 63 H8 G 6 H8 G 6 4.562 4.637 6.884 64 H1 G 6 H1 G 6 6.902 7.659 1.743 65 1H2 G 6 1H2 G 6 9.968 6.504 3.037 66 2H2 G 6 2H2 G 6 9.183 7.365 1.707 67 2H2* G 6 1H2' G 6 7.353 4.587 8.112 68 1H2* G 6 2H2' G 6 5.838 3.712 7.837 69 1H5* C 1 2H5' C 1 9.139 9.215 -4.509 70 2H5* C 1 1H5' C 1 8.217 8.379 -5.787 71 H4* C 1 H4' C 1 10.230 7.063 -5.162 72 H3* C 1 H3' C 1 7.480 6.093 -4.825 73 H1* C 1 H1' C 1 9.854 5.465 -1.786 74 1H4 C 1 1H4 C 1 3.632 6.514 -0.232 75 2H4 C 1 2H4 C 1 4.473 7.454 0.990 76 H5 C 1 H5 C 1 4.735 5.542 -2.200 77 H6 C 1 H6 C 1 6.777 5.180 -3.249 78 H5T C 1 H5' C 1 6.382 9.575 -3.895 79 1H2* C 1 1H2' C 1 8.047 4.280 -3.417 80 2H2* C 1 2H2' C 1 9.737 4.321 -3.891 81 1H5* G 2 2H5' G 2 10.301 3.271 -5.328 82 2H5* G 2 1H5' G 2 10.118 2.063 -6.616 83 H4* G 2 H4' G 2 10.831 1.116 -4.400 84 H3* G 2 H3' G 2 9.174 -0.057 -6.207 85 H1* G 2 H1' G 2 8.035 0.218 -2.502 86 H8 G 2 H8 G 2 6.588 2.875 -4.909 87 H1 G 2 H1 G 2 3.635 2.572 0.776 88 1H2 G 2 1H2 G 2 5.956 -0.074 1.322 89 2H2 G 2 2H2 G 2 4.568 0.782 1.966 90 1H2* G 2 1H2' G 2 7.181 0.875 -5.320 91 2H2* G 2 2H2' G 2 7.175 -0.731 -4.509 92 1H5* A 3 2H5' A 3 9.166 -1.693 -1.851 93 2H5* A 3 1H5' A 3 9.672 -3.371 -2.129 94 H4* A 3 H4' A 3 8.385 -3.417 -0.139 95 H3* A 3 H3' A 3 7.626 -4.864 -2.443 96 H1* A 3 H1' A 3 5.096 -3.090 0.011 97 H8 A 3 H8 A 3 5.686 -1.770 -3.593 98 1H6 A 3 1H6 A 3 1.112 2.191 -2.639 99 2H6 A 3 2H6 A 3 2.248 1.464 -3.770 100 H2 A 3 H2 A 3 1.763 -0.079 1.205 101 1H2* A 3 1H2' A 3 5.704 -3.708 -2.867 102 2H2* A 3 2H2' A 3 5.003 -4.792 -1.630 103 1H5* T 4 1H5' T 4 6.021 -5.052 1.493 104 2H5* T 4 2H5' T 4 5.636 -6.643 2.191 105 H4* T 4 H4' T 4 4.018 -4.963 2.989 106 H3* T 4 H3' T 4 3.313 -7.354 1.498 107 1H2* T 4 1H2' T 4 2.082 -6.169 -0.055 108 2H2* T 4 2H2' T 4 0.840 -6.071 1.226 109 H1* T 4 H1' T 4 1.665 -3.955 1.975 110 H3 T 4 H3 T 4 -0.550 -1.417 -1.010 111 1H5M T 4 1H5M T 4 1.560 -4.028 -4.521 112 2H5M T 4 2H5M T 4 2.851 -2.855 -4.181 113 3H5M T 4 3H5M T 4 3.042 -4.558 -3.682 114 H6 T 4 H6 T 4 2.888 -4.773 -1.393 115 1H5* C 5 2H5' C 5 0.921 -5.137 4.758 116 2H5* C 5 1H5' C 5 0.442 -6.459 5.841 117 H4* C 5 H4' C 5 -1.039 -4.577 6.186 118 H3* C 5 H3' C 5 -1.851 -7.142 5.869 119 H1* C 5 H1' C 5 -3.555 -4.410 3.581 120 1H4 C 5 1H4 C 5 -0.943 -5.600 -2.377 121 2H4 C 5 2H4 C 5 -1.793 -4.057 -2.420 122 H5 C 5 H5 C 5 -0.650 -6.849 -0.229 123 H6 C 5 H6 C 5 -1.207 -6.831 2.137 124 1H2* C 5 1H2' C 5 -2.212 -7.076 3.552 125 2H2* C 5 2H2' C 5 -3.877 -6.651 4.091 126 1H5* G 6 1H5' G 6 -5.407 -4.738 5.371 127 2H5* G 6 2H5' G 6 -6.734 -5.261 6.432 128 H4* G 6 H4' G 6 -7.638 -4.937 4.196 129 H3* G 6 H3' G 6 -7.525 -7.542 5.371 130 H1* G 6 H1' G 6 -7.767 -6.065 1.918 131 H8 G 6 H8 G 6 -4.451 -7.699 2.383 132 H1 G 6 H1 G 6 -6.535 -7.326 -3.631 133 1H2 G 6 1H2 G 6 -9.725 -7.478 -2.136 134 2H2 G 6 2H2 G 6 -8.832 -7.300 -3.650 135 1H2* G 6 1H2' G 6 -7.057 -8.590 3.401 136 2H2* G 6 2H2' G 6 -8.698 -8.103 2.839 137 H13 PPZ 1 H13 UNK 1 7.405 4.696 0.040 138 H12 PPZ 1 H12 UNK 1 5.161 5.246 0.983 139 H11 PPZ 1 H11 UNK 1 4.356 4.057 2.993 140 H10 PPZ 1 H10 UNK 1 5.776 2.298 4.076 141 H6 PPZ 1 H6 UNK 1 12.679 2.068 3.282 142 H2 PPZ 1 H2 UNK 1 9.462 -0.197 5.468 143 1H6 PPZ 1 1H6 UNK 1 11.376 3.457 1.127 144 2H6 PPZ 1 2H6 UNK 1 12.888 4.043 1.999 145 1H7 PPZ 1 1H7 UNK 1 9.928 4.079 2.950 146 2H7 PPZ 1 2H7 UNK 1 10.436 5.230 1.763 147 H8 PPZ 1 H8 UNK 1 11.623 4.904 4.330 148 H13 PPZ 2 H13 UNK 1 -6.906 -4.144 -2.952 149 H12 PPZ 2 H12 UNK 1 -4.646 -4.872 -2.198 150 H11 PPZ 2 H11 UNK 1 -4.149 -5.000 0.222 151 H10 PPZ 2 H10 UNK 1 -5.891 -4.378 1.908 152 H6 PPZ 2 H6 UNK 1 -12.771 -4.167 0.420 153 H2 PPZ 2 H2 UNK 1 -10.041 -3.608 3.949 154 1H6 PPZ 2 1H6 UNK 1 -11.175 -3.821 -1.943 155 2H6 PPZ 2 2H6 UNK 1 -12.718 -4.823 -1.845 156 1H7 PPZ 2 1H7 UNK 1 -9.827 -5.421 -0.883 157 2H7 PPZ 2 2H7 UNK 1 -10.269 -5.675 -2.546 158 H8 PPZ 2 H8 UNK 1 -11.537 -6.906 -0.317 Start of MODEL 15 1 1H5* C 1 1H5' C 1 -7.739 -2.923 -9.278 2 2H5* C 1 2H5' C 1 -8.365 -1.322 -8.828 3 H4* C 1 H4' C 1 -10.009 -3.126 -8.402 4 H3* C 1 H3' C 1 -9.644 -1.099 -6.654 5 H1* C 1 H1' C 1 -9.443 -4.676 -5.343 6 1H4 C 1 1H4 C 1 -3.155 -5.504 -3.561 7 2H4 C 1 2H4 C 1 -4.037 -6.924 -3.021 8 H5 C 1 H5 C 1 -4.132 -3.795 -4.977 9 H6 C 1 H6 C 1 -6.223 -2.990 -5.891 10 H5T C 1 H5' C 1 -5.516 -1.576 -8.237 11 1H2* C 1 1H2' C 1 -7.740 -2.187 -5.658 12 2H2* C 1 2H2' C 1 -9.027 -2.452 -4.437 13 1H5* G 2 2H5' G 2 -11.758 1.365 -6.051 14 2H5* G 2 1H5' G 2 -10.541 0.125 -6.408 15 H4* G 2 H4' G 2 -11.107 0.944 -3.536 16 H3* G 2 H3' G 2 -10.193 2.832 -5.487 17 H1* G 2 H1' G 2 -8.436 1.043 -2.655 18 H8 G 2 H8 G 2 -6.982 0.013 -6.118 19 H1 G 2 H1 G 2 -3.791 -2.330 -1.086 20 1H2 G 2 1H2 G 2 -6.291 -0.558 0.740 21 2H2 G 2 2H2 G 2 -4.820 -1.498 0.866 22 2H2* G 2 1H2' G 2 -7.835 2.935 -4.070 23 1H2* G 2 2H2' G 2 -8.021 1.922 -5.544 24 1H5* A 3 2H5' A 3 -9.440 2.915 -0.803 25 2H5* A 3 1H5' A 3 -9.637 4.624 -0.356 26 H4* A 3 H4' A 3 -8.034 3.663 1.171 27 H3* A 3 H3' A 3 -7.272 5.756 -0.712 28 H1* A 3 H1' A 3 -5.149 2.858 0.918 29 H8 A 3 H8 A 3 -5.643 3.378 -2.880 30 1H6 A 3 1H6 A 3 -0.869 -0.414 -3.719 31 2H6 A 3 2H6 A 3 -2.030 0.695 -4.444 32 H2 A 3 H2 A 3 -1.855 -0.377 0.679 33 1H2* A 3 1H2' A 3 -5.374 4.768 -1.387 34 2H2* A 3 2H2' A 3 -4.717 5.070 0.243 35 1H5* T 4 2H5' T 4 -6.072 4.095 2.841 36 2H5* T 4 1H5' T 4 -5.688 5.161 4.210 37 H4* T 4 H4' T 4 -4.572 2.929 4.424 38 H3* T 4 H3' T 4 -3.431 5.454 4.826 39 1H2* T 4 1H2' T 4 -2.340 5.412 2.704 40 2H2* T 4 2H2' T 4 -1.035 4.752 3.751 41 H1* T 4 H1' T 4 -1.761 2.481 3.287 42 H3 T 4 H3 T 4 0.602 1.841 -0.487 43 1H5M T 4 1H5M T 4 -2.426 6.186 -1.358 44 2H5M T 4 2H5M T 4 -3.139 4.813 -2.248 45 3H5M T 4 3H5M T 4 -1.500 5.368 -2.644 46 H6 T 4 H6 T 4 -2.900 4.907 0.741 47 1H5* C 5 1H5' C 5 -0.739 1.421 5.624 48 2H5* C 5 2H5' C 5 -0.751 1.849 7.346 49 H4* C 5 H4' C 5 1.104 0.430 7.114 50 H3* C 5 H3' C 5 1.410 2.915 8.136 51 H1* C 5 H1' C 5 3.711 2.103 4.984 52 1H4 C 5 1H4 C 5 1.090 5.883 0.350 53 2H4 C 5 2H4 C 5 2.066 4.613 -0.407 54 H5 C 5 H5 C 5 0.769 5.887 2.850 55 H6 C 5 H6 C 5 1.238 4.623 4.884 56 2H2* C 5 1H2' C 5 3.498 3.786 6.613 57 1H2* C 5 2H2' C 5 1.846 3.943 6.032 58 1H5* G 6 2H5' G 6 5.264 0.484 7.809 59 2H5* G 6 1H5' G 6 6.223 0.577 9.303 60 H4* G 6 H4' G 6 7.606 0.308 7.210 61 H3* G 6 H3' G 6 8.161 1.947 9.364 62 H1* G 6 H1' G 6 8.381 3.194 5.680 63 H8 G 6 H8 G 6 4.988 3.836 7.209 64 H1 G 6 H1 G 6 6.708 7.671 2.404 65 1H2 G 6 1H2 G 6 9.975 6.744 3.388 66 2H2 G 6 2H2 G 6 9.014 7.663 2.221 67 1H2* G 6 1H2' G 6 7.395 3.938 8.424 68 2H2* G 6 2H2' G 6 9.094 4.005 7.839 69 1H5* C 1 2H5' C 1 7.897 8.000 -5.821 70 2H5* C 1 1H5' C 1 8.255 9.347 -4.727 71 H4* C 1 H4' C 1 10.381 7.583 -4.255 72 H3* C 1 H3' C 1 7.784 6.189 -4.948 73 H1* C 1 H1' C 1 9.736 6.658 -1.581 74 1H4 C 1 1H4 C 1 3.399 6.371 0.452 75 2H4 C 1 2H4 C 1 4.245 7.229 1.734 76 H5 C 1 H5 C 1 4.491 5.669 -1.656 77 H6 C 1 H6 C 1 6.511 5.646 -2.852 78 H5T C 1 H5' C 1 10.453 8.005 -7.175 79 1H2* C 1 1H2' C 1 7.899 4.909 -3.036 80 2H2* C 1 2H2' C 1 9.664 4.872 -3.011 81 1H5* G 2 1H5' G 2 11.141 3.346 -4.442 82 2H5* G 2 2H5' G 2 11.166 2.256 -5.847 83 H4* G 2 H4' G 2 11.469 1.056 -3.663 84 H3* G 2 H3' G 2 10.088 0.155 -5.817 85 H1* G 2 H1' G 2 8.327 0.203 -2.368 86 H8 G 2 H8 G 2 7.247 3.036 -4.796 87 H1 G 2 H1 G 2 3.746 2.480 0.541 88 1H2 G 2 1H2 G 2 6.177 0.002 1.326 89 2H2 G 2 2H2 G 2 4.702 0.792 1.854 90 1H2* G 2 1H2' G 2 8.037 1.168 -5.207 91 2H2* G 2 2H2' G 2 7.773 -0.494 -4.569 92 1H5* A 3 1H5' A 3 9.539 -1.978 -1.671 93 2H5* A 3 2H5' A 3 9.861 -3.673 -2.095 94 H4* A 3 H4' A 3 8.414 -3.677 -0.174 95 H3* A 3 H3' A 3 7.782 -4.931 -2.629 96 H1* A 3 H1' A 3 5.221 -3.135 -0.257 97 H8 A 3 H8 A 3 6.072 -1.597 -3.726 98 1H6 A 3 1H6 A 3 1.352 2.240 -2.811 99 2H6 A 3 2H6 A 3 2.582 1.636 -3.915 100 H2 A 3 H2 A 3 1.944 -0.148 0.970 101 1H2* A 3 1H2' A 3 5.977 -3.600 -3.133 102 2H2* A 3 2H2' A 3 5.100 -4.703 -2.035 103 1H5* T 4 1H5' T 4 6.025 -5.257 1.242 104 2H5* T 4 2H5' T 4 5.538 -6.859 1.841 105 H4* T 4 H4' T 4 4.095 -5.071 2.786 106 H3* T 4 H3' T 4 3.193 -7.432 1.490 107 1H2* T 4 1H2' T 4 2.340 -6.203 -0.363 108 2H2* T 4 2H2' T 4 0.902 -6.119 0.716 109 H1* T 4 H1' T 4 1.670 -4.023 1.656 110 H3 T 4 H3 T 4 -0.352 -1.364 -1.371 111 1H5M T 4 1H5M T 4 3.428 -3.077 -4.243 112 2H5M T 4 2H5M T 4 2.797 -4.745 -4.128 113 3H5M T 4 3H5M T 4 1.822 -3.463 -4.895 114 H6 T 4 H6 T 4 3.030 -4.775 -1.703 115 1H5* C 5 2H5' C 5 -0.725 -5.422 2.837 116 2H5* C 5 1H5' C 5 0.373 -4.574 3.942 117 H4* C 5 H4' C 5 -1.314 -4.609 5.695 118 H3* C 5 H3' C 5 -2.026 -7.058 4.864 119 H1* C 5 H1' C 5 -4.112 -4.105 2.935 120 1H4 C 5 1H4 C 5 -1.012 -5.020 -2.732 121 2H4 C 5 2H4 C 5 -1.976 -3.535 -2.783 122 H5 C 5 H5 C 5 -0.875 -6.351 -0.609 123 H6 C 5 H6 C 5 -1.564 -6.392 1.718 124 1H2* C 5 1H2' C 5 -2.876 -6.701 2.722 125 2H2* C 5 2H2' C 5 -4.367 -6.234 3.592 126 1H5* G 6 2H5' G 6 -5.655 -4.552 5.604 127 2H5* G 6 1H5' G 6 -6.771 -5.353 6.732 128 H4* G 6 H4' G 6 -7.933 -4.010 4.942 129 H3* G 6 H3' G 6 -8.656 -6.484 5.934 130 H1* G 6 H1' G 6 -8.599 -5.699 2.166 131 H8 G 6 H8 G 6 -5.322 -7.200 3.338 132 H1 G 6 H1 G 6 -6.593 -7.692 -2.901 133 1H2 G 6 1H2 G 6 -9.953 -7.457 -1.786 134 2H2 G 6 2H2 G 6 -8.897 -7.627 -3.193 135 1H2* G 6 1H2' G 6 -7.750 -7.755 4.195 136 2H2* G 6 2H2' G 6 -9.406 -7.506 3.532 137 H13 PPZ 1 H13 UNK 1 6.964 4.931 0.670 138 H12 PPZ 1 H12 UNK 1 4.738 4.982 1.784 139 H11 PPZ 1 H11 UNK 1 4.335 3.533 3.763 140 H10 PPZ 1 H10 UNK 1 6.043 1.849 4.458 141 H6 PPZ 1 H6 UNK 1 12.871 2.418 2.957 142 H2 PPZ 1 H2 UNK 1 10.099 -0.325 5.178 143 1H6 PPZ 1 1H6 UNK 1 12.901 4.461 1.786 144 2H6 PPZ 1 2H6 UNK 1 11.327 3.872 1.041 145 1H7 PPZ 1 1H7 UNK 1 10.015 4.382 2.930 146 2H7 PPZ 1 2H7 UNK 1 10.491 5.661 1.850 147 H8 PPZ 1 H8 UNK 1 11.781 5.056 4.312 148 H13 PPZ 2 H13 UNK 1 -6.638 -4.442 -2.926 149 H12 PPZ 2 H12 UNK 1 -4.521 -5.131 -1.817 150 H11 PPZ 2 H11 UNK 1 -4.356 -5.034 0.659 151 H10 PPZ 2 H10 UNK 1 -6.190 -3.981 1.998 152 H6 PPZ 2 H6 UNK 1 -12.837 -3.405 -0.242 153 H2 PPZ 2 H2 UNK 1 -10.368 -2.416 3.381 154 1H6 PPZ 2 1H6 UNK 1 -11.032 -3.720 -2.445 155 2H6 PPZ 2 2H6 UNK 1 -12.686 -4.518 -2.315 156 1H7 PPZ 2 1H7 UNK 1 -10.291 -5.719 -2.581 157 2H7 PPZ 2 2H7 UNK 1 -9.993 -5.208 -0.941 158 H8 PPZ 2 H8 UNK 1 -11.952 -6.381 -0.372 Start of MODEL 16 1 1H5* C 1 2H5' C 1 -8.863 -2.116 -10.169 2 2H5* C 1 1H5' C 1 -8.159 -3.625 -9.545 3 H4* C 1 H4' C 1 -10.720 -2.473 -8.373 4 H3* C 1 H3' C 1 -7.843 -1.725 -7.886 5 H1* C 1 H1' C 1 -10.018 -3.793 -5.427 6 1H4 C 1 1H4 C 1 -3.701 -4.769 -4.144 7 2H4 C 1 2H4 C 1 -4.380 -6.379 -3.926 8 H5 C 1 H5 C 1 -4.885 -2.930 -5.205 9 H6 C 1 H6 C 1 -6.950 -2.201 -6.035 10 H5T C 1 H5' C 1 -11.351 -3.106 -10.991 11 1H2* C 1 1H2' C 1 -8.310 -1.591 -5.547 12 2H2* C 1 2H2' C 1 -10.046 -1.477 -5.825 13 1H5* G 2 2H5' G 2 -10.834 0.606 -6.052 14 2H5* G 2 1H5' G 2 -10.691 2.344 -6.393 15 H4* G 2 H4' G 2 -11.320 1.862 -4.023 16 H3* G 2 H3' G 2 -9.636 3.804 -4.897 17 H1* G 2 H1' G 2 -8.444 1.388 -2.074 18 H8 G 2 H8 G 2 -7.109 0.629 -5.637 19 H1 G 2 H1 G 2 -4.106 -2.473 -0.882 20 1H2 G 2 1H2 G 2 -6.570 -0.840 1.095 21 2H2 G 2 2H2 G 2 -5.142 -1.851 1.129 22 2H2* G 2 1H2' G 2 -7.598 3.329 -3.162 23 1H2* G 2 2H2' G 2 -7.671 2.508 -4.757 24 1H5* A 3 2H5' A 3 -7.399 3.913 -1.258 25 2H5* A 3 1H5' A 3 -8.746 2.787 -0.957 26 H4* A 3 H4' A 3 -8.817 3.642 1.428 27 H3* A 3 H3' A 3 -7.564 5.836 0.579 28 H1* A 3 H1' A 3 -5.156 2.860 1.855 29 H8 A 3 H8 A 3 -5.968 3.547 -1.867 30 1H6 A 3 1H6 A 3 -1.407 -0.369 -3.136 31 2H6 A 3 2H6 A 3 -2.583 0.793 -3.735 32 H2 A 3 H2 A 3 -2.204 -0.555 1.323 33 1H2* A 3 1H2' A 3 -5.652 4.826 -0.326 34 2H2* A 3 2H2' A 3 -5.061 5.111 1.337 35 1H5* T 4 1H5' T 4 -5.977 3.860 4.202 36 2H5* T 4 2H5' T 4 -5.495 4.944 5.527 37 H4* T 4 H4' T 4 -3.954 3.008 5.383 38 H3* T 4 H3' T 4 -3.075 5.780 5.134 39 1H2* T 4 1H2' T 4 -1.954 5.359 3.166 40 2H2* T 4 2H2' T 4 -0.718 4.582 4.203 41 H1* T 4 H1' T 4 -1.728 2.421 3.908 42 H3 T 4 H3 T 4 0.387 1.708 -0.052 43 1H5M T 4 1H5M T 4 -3.328 4.860 -1.571 44 2H5M T 4 2H5M T 4 -2.549 6.150 -0.612 45 3H5M T 4 3H5M T 4 -1.678 5.391 -1.971 46 H6 T 4 H6 T 4 -2.950 4.832 1.433 47 1H5* C 5 1H5' C 5 -0.705 2.046 6.468 48 2H5* C 5 2H5' C 5 -0.362 2.625 8.109 49 H4* C 5 H4' C 5 1.133 0.827 7.695 50 H3* C 5 H3' C 5 1.985 3.234 8.574 51 H1* C 5 H1' C 5 3.793 1.793 5.342 52 1H4 C 5 1H4 C 5 1.255 5.603 0.580 53 2H4 C 5 2H4 C 5 2.178 4.304 -0.169 54 H5 C 5 H5 C 5 0.882 5.679 3.038 55 H6 C 5 H6 C 5 1.395 4.556 5.134 56 1H2* C 5 1H2' C 5 2.480 4.196 6.490 57 2H2* C 5 2H2' C 5 4.103 3.507 6.847 58 1H5* G 6 2H5' G 6 5.752 1.276 7.513 59 2H5* G 6 1H5' G 6 6.967 1.444 8.803 60 H4* G 6 H4' G 6 7.939 2.242 6.698 61 H3* G 6 H3' G 6 7.472 3.986 8.911 62 H1* G 6 H1' G 6 7.888 4.336 5.191 63 H8 G 6 H8 G 6 4.361 5.086 6.154 64 H1 G 6 H1 G 6 6.528 7.999 0.889 65 1H2 G 6 1H2 G 6 9.621 7.779 2.578 66 2H2 G 6 2H2 G 6 8.817 8.274 1.083 67 1H2* G 6 1H2' G 6 6.795 5.736 7.626 68 2H2* G 6 2H2' G 6 8.486 5.829 7.009 69 1H5* C 1 2H5' C 1 9.670 6.670 -6.547 70 2H5* C 1 1H5' C 1 8.563 6.699 -5.158 71 H4* C 1 H4' C 1 11.526 7.407 -4.983 72 H3* C 1 H3' C 1 10.889 4.899 -5.624 73 H1* C 1 H1' C 1 10.348 5.772 -1.826 74 1H4 C 1 1H4 C 1 3.890 5.886 -1.142 75 2H4 C 1 2H4 C 1 4.351 7.198 -0.059 76 H5 C 1 H5 C 1 5.325 4.937 -2.805 77 H6 C 1 H6 C 1 7.587 4.751 -3.540 78 H5T C 1 H5' C 1 8.859 9.492 -4.558 79 1H2* C 1 1H2' C 1 8.901 4.922 -4.333 80 2H2* C 1 2H2' C 1 9.957 3.912 -3.310 81 1H5* G 2 1H5' G 2 12.132 1.172 -5.117 82 2H5* G 2 2H5' G 2 10.837 2.377 -5.326 83 H4* G 2 H4' G 2 10.985 0.464 -2.962 84 H3* G 2 H3' G 2 10.146 -0.175 -5.677 85 H1* G 2 H1' G 2 8.393 0.162 -2.339 86 H8 G 2 H8 G 2 7.001 2.655 -4.984 87 H1 G 2 H1 G 2 3.739 2.370 0.550 88 1H2 G 2 1H2 G 2 6.215 -0.045 1.326 89 2H2 G 2 2H2 G 2 4.766 0.756 1.895 90 1H2* G 2 1H2' G 2 7.988 0.611 -5.318 91 2H2* G 2 2H2' G 2 7.788 -0.928 -4.412 92 1H5* A 3 1H5' A 3 9.276 -2.256 -1.589 93 2H5* A 3 2H5' A 3 9.583 -3.971 -1.936 94 H4* A 3 H4' A 3 7.983 -3.930 -0.149 95 H3* A 3 H3' A 3 7.335 -4.987 -2.760 96 H1* A 3 H1' A 3 4.975 -3.282 -0.122 97 H8 A 3 H8 A 3 5.524 -1.826 -3.684 98 1H6 A 3 1H6 A 3 0.961 2.094 -2.439 99 2H6 A 3 2H6 A 3 2.098 1.460 -3.623 100 H2 A 3 H2 A 3 1.828 -0.250 1.321 101 1H2* A 3 1H2' A 3 5.446 -3.785 -3.045 102 2H2* A 3 2H2' A 3 4.710 -4.875 -1.831 103 1H5* T 4 2H5' T 4 5.736 -5.444 1.085 104 2H5* T 4 1H5' T 4 5.258 -7.066 1.634 105 H4* T 4 H4' T 4 3.884 -5.341 2.742 106 H3* T 4 H3' T 4 2.875 -7.577 1.288 107 1H2* T 4 1H2' T 4 1.908 -6.196 -0.364 108 2H2* T 4 2H2' T 4 0.559 -6.160 0.821 109 H1* T 4 H1' T 4 1.419 -4.161 1.839 110 H3 T 4 H3 T 4 -0.782 -1.397 -0.980 111 1H5M T 4 1H5M T 4 3.012 -4.017 -3.818 112 2H5M T 4 2H5M T 4 1.368 -4.261 -4.462 113 3H5M T 4 3H5M T 4 2.098 -2.638 -4.486 114 H6 T 4 H6 T 4 2.637 -4.727 -1.599 115 1H5* C 5 1H5' C 5 0.251 -4.893 4.324 116 2H5* C 5 2H5' C 5 0.061 -6.295 5.396 117 H4* C 5 H4' C 5 -1.667 -4.803 6.003 118 H3* C 5 H3' C 5 -2.189 -7.367 5.317 119 H1* C 5 H1' C 5 -4.218 -4.623 3.274 120 1H4 C 5 1H4 C 5 -1.494 -5.102 -2.648 121 2H4 C 5 2H4 C 5 -2.402 -3.587 -2.567 122 H5 C 5 H5 C 5 -1.197 -6.525 -0.612 123 H6 C 5 H6 C 5 -1.815 -6.709 1.763 124 2H2* C 5 1H2' C 5 -4.226 -6.957 3.540 125 1H2* C 5 2H2' C 5 -2.553 -6.886 3.010 126 1H5* G 6 1H5' G 6 -6.017 -5.444 5.234 127 2H5* G 6 2H5' G 6 -7.242 -6.235 6.254 128 H4* G 6 H4' G 6 -8.213 -5.755 4.057 129 H3* G 6 H3' G 6 -7.892 -8.426 5.012 130 H1* G 6 H1' G 6 -8.257 -6.720 1.682 131 H8 G 6 H8 G 6 -4.793 -8.089 2.059 132 H1 G 6 H1 G 6 -6.840 -7.448 -3.935 133 1H2 G 6 1H2 G 6 -10.042 -7.787 -2.482 134 2H2 G 6 2H2 G 6 -9.143 -7.473 -3.971 135 1H2* G 6 1H2' G 6 -7.177 -9.211 2.988 136 2H2* G 6 2H2' G 6 -8.876 -8.973 2.423 137 H13 PPZ 1 H13 UNK 1 7.494 4.947 -0.053 138 H12 PPZ 1 H12 UNK 1 5.081 4.911 0.576 139 H11 PPZ 1 H11 UNK 1 4.378 3.771 2.648 140 H10 PPZ 1 H10 UNK 1 6.068 2.631 4.109 141 H6 PPZ 1 H6 UNK 1 12.978 4.004 3.866 142 H2 PPZ 1 H2 UNK 1 10.122 1.395 6.137 143 1H6 PPZ 1 1H6 UNK 1 11.753 4.690 1.378 144 2H6 PPZ 1 2H6 UNK 1 13.053 5.682 2.217 145 1H7 PPZ 1 1H7 UNK 1 10.004 5.431 2.757 146 2H7 PPZ 1 2H7 UNK 1 10.594 6.480 1.498 147 H8 PPZ 1 H8 UNK 1 11.278 6.669 4.253 148 H13 PPZ 2 H13 UNK 1 -7.351 -4.315 -2.950 149 H12 PPZ 2 H12 UNK 1 -5.016 -4.903 -2.318 150 H11 PPZ 2 H11 UNK 1 -4.439 -5.212 0.071 151 H10 PPZ 2 H10 UNK 1 -6.165 -4.836 1.846 152 H6 PPZ 2 H6 UNK 1 -13.106 -5.001 0.588 153 H2 PPZ 2 H2 UNK 1 -10.289 -4.579 4.054 154 1H6 PPZ 2 1H6 UNK 1 -11.685 -4.231 -1.777 155 2H6 PPZ 2 2H6 UNK 1 -13.162 -5.330 -1.742 156 1H7 PPZ 2 1H7 UNK 1 -10.181 -5.883 -1.069 157 2H7 PPZ 2 2H7 UNK 1 -10.732 -5.920 -2.716 158 H8 PPZ 2 H8 UNK 1 -11.816 -7.518 -0.619 Start of MODEL 17 1 1H5* C 1 1H5' C 1 -9.281 -2.838 -9.690 2 2H5* C 1 2H5' C 1 -8.310 -3.451 -8.334 3 H4* C 1 H4' C 1 -11.298 -3.975 -8.694 4 H3* C 1 H3' C 1 -10.478 -1.484 -8.229 5 H1* C 1 H1' C 1 -10.387 -3.838 -5.050 6 1H4 C 1 1H4 C 1 -3.958 -5.053 -4.395 7 2H4 C 1 2H4 C 1 -4.691 -6.586 -3.922 8 H5 C 1 H5 C 1 -5.190 -3.257 -5.443 9 H6 C 1 H6 C 1 -7.373 -2.481 -6.049 10 H5T C 1 H5' C 1 -8.681 -6.234 -8.878 11 1H2* C 1 1H2' C 1 -8.673 -2.117 -6.828 12 2H2* C 1 2H2' C 1 -9.860 -1.578 -5.603 13 1H5* G 2 2H5' G 2 -11.930 1.898 -5.855 14 2H5* G 2 1H5' G 2 -10.604 1.059 -6.699 15 H4* G 2 H4' G 2 -10.839 1.298 -3.667 16 H3* G 2 H3' G 2 -9.606 3.119 -5.661 17 H1* G 2 H1' G 2 -8.456 0.890 -2.770 18 H8 G 2 H8 G 2 -6.792 0.219 -6.231 19 H1 G 2 H1 G 2 -3.921 -2.514 -1.182 20 1H2 G 2 1H2 G 2 -6.434 -0.734 0.599 21 2H2 G 2 2H2 G 2 -5.017 -1.748 0.755 22 1H2* G 2 1H2' G 2 -7.508 2.331 -5.261 23 2H2* G 2 2H2' G 2 -7.666 2.978 -3.592 24 1H5* A 3 1H5' A 3 -9.536 3.274 -0.974 25 2H5* A 3 2H5' A 3 -9.661 5.002 -0.585 26 H4* A 3 H4' A 3 -8.390 3.939 1.165 27 H3* A 3 H3' A 3 -7.412 6.091 -0.426 28 H1* A 3 H1' A 3 -5.295 3.117 1.059 29 H8 A 3 H8 A 3 -5.824 3.542 -2.764 30 1H6 A 3 1H6 A 3 -1.217 -0.392 -3.589 31 2H6 A 3 2H6 A 3 -2.394 0.710 -4.295 32 H2 A 3 H2 A 3 -2.139 -0.302 0.831 33 1H2* A 3 1H2' A 3 -5.619 4.971 -1.287 34 2H2* A 3 2H2' A 3 -4.857 5.313 0.293 35 1H5* T 4 2H5' T 4 -6.142 4.320 3.213 36 2H5* T 4 1H5' T 4 -5.646 5.382 4.549 37 H4* T 4 H4' T 4 -4.503 3.166 4.649 38 H3* T 4 H3' T 4 -3.310 5.703 4.897 39 1H2* T 4 1H2' T 4 -2.312 5.562 2.741 40 2H2* T 4 2H2' T 4 -0.994 4.843 3.730 41 H1* T 4 H1' T 4 -1.881 2.612 3.356 42 H3 T 4 H3 T 4 0.457 1.879 -0.420 43 1H5M T 4 1H5M T 4 -2.266 6.372 -1.289 44 2H5M T 4 2H5M T 4 -1.481 5.442 -2.591 45 3H5M T 4 3H5M T 4 -3.168 5.094 -2.153 46 H6 T 4 H6 T 4 -2.948 5.059 0.792 47 1H5* C 5 1H5' C 5 -0.755 1.713 6.051 48 2H5* C 5 2H5' C 5 -0.599 2.257 7.732 49 H4* C 5 H4' C 5 1.153 0.723 7.411 50 H3* C 5 H3' C 5 1.675 3.245 8.274 51 H1* C 5 H1' C 5 3.720 2.006 5.047 52 1H4 C 5 1H4 C 5 1.152 5.902 0.445 53 2H4 C 5 2H4 C 5 2.099 4.621 -0.318 54 H5 C 5 H5 C 5 0.747 5.885 2.919 55 H6 C 5 H6 C 5 1.220 4.658 4.972 56 1H2* C 5 1H2' C 5 2.254 4.264 6.260 57 2H2* C 5 2H2' C 5 3.870 3.618 6.645 58 1H5* G 6 1H5' G 6 5.331 0.555 7.731 59 2H5* G 6 2H5' G 6 6.407 0.631 9.145 60 H4* G 6 H4' G 6 7.618 0.341 6.939 61 H3* G 6 H3' G 6 8.331 1.947 9.081 62 H1* G 6 H1' G 6 8.420 3.138 5.419 63 H8 G 6 H8 G 6 5.154 4.024 7.079 64 H1 G 6 H1 G 6 6.956 7.744 2.205 65 1H2 G 6 1H2 G 6 10.193 6.702 3.173 66 2H2 G 6 2H2 G 6 9.260 7.667 2.023 67 1H2* G 6 1H2' G 6 7.520 3.943 8.177 68 2H2* G 6 2H2' G 6 9.214 4.009 7.551 69 1H5* C 1 2H5' C 1 7.802 8.023 -5.555 70 2H5* C 1 1H5' C 1 8.562 6.651 -6.387 71 H4* C 1 H4' C 1 10.179 7.859 -4.974 72 H3* C 1 H3' C 1 10.116 5.182 -5.136 73 H1* C 1 H1' C 1 9.975 6.766 -1.644 74 1H4 C 1 1H4 C 1 3.594 6.498 0.285 75 2H4 C 1 2H4 C 1 4.467 7.365 1.542 76 H5 C 1 H5 C 1 4.651 5.735 -1.772 77 H6 C 1 H6 C 1 6.760 5.580 -2.963 78 H5T C 1 H5' C 1 5.855 5.963 -5.612 79 1H2* C 1 1H2' C 1 8.325 5.036 -3.512 80 2H2* C 1 2H2' C 1 9.751 4.517 -2.553 81 1H5* G 2 2H5' G 2 12.282 2.123 -4.697 82 2H5* G 2 1H5' G 2 10.762 3.025 -4.910 83 H4* G 2 H4' G 2 11.328 1.166 -2.553 84 H3* G 2 H3' G 2 10.717 0.349 -5.191 85 H1* G 2 H1' G 2 8.506 0.499 -2.159 86 H8 G 2 H8 G 2 7.283 3.111 -4.781 87 H1 G 2 H1 G 2 3.687 2.596 0.509 88 1H2 G 2 1H2 G 2 6.077 0.083 1.301 89 2H2 G 2 2H2 G 2 4.603 0.870 1.818 90 2H2* G 2 1H2' G 2 8.202 -0.382 -4.402 91 1H2* G 2 2H2' G 2 8.510 1.243 -5.111 92 1H5* A 3 2H5' A 3 9.623 -2.139 -1.206 93 2H5* A 3 1H5' A 3 9.871 -3.833 -1.688 94 H4* A 3 H4' A 3 8.079 -3.792 -0.054 95 H3* A 3 H3' A 3 7.634 -4.614 -2.825 96 H1* A 3 H1' A 3 5.222 -3.029 -0.149 97 H8 A 3 H8 A 3 6.010 -1.463 -3.595 98 1H6 A 3 1H6 A 3 1.194 2.245 -2.752 99 2H6 A 3 2H6 A 3 2.441 1.641 -3.837 100 H2 A 3 H2 A 3 1.793 -0.111 1.051 101 1H2* A 3 1H2' A 3 5.737 -3.454 -3.081 102 2H2* A 3 2H2' A 3 4.968 -4.573 -1.928 103 1H5* T 4 2H5' T 4 6.052 -5.089 0.875 104 2H5* T 4 1H5' T 4 5.625 -6.701 1.489 105 H4* T 4 H4' T 4 4.324 -4.931 2.638 106 H3* T 4 H3' T 4 3.303 -7.293 1.522 107 1H2* T 4 1H2' T 4 2.375 -6.097 -0.349 108 2H2* T 4 2H2' T 4 0.970 -6.105 0.779 109 H1* T 4 H1' T 4 1.682 -3.962 1.714 110 H3 T 4 H3 T 4 -0.607 -1.331 -1.177 111 1H5M T 4 1H5M T 4 1.563 -3.132 -4.813 112 2H5M T 4 2H5M T 4 3.199 -2.846 -4.182 113 3H5M T 4 3H5M T 4 2.510 -4.497 -4.164 114 H6 T 4 H6 T 4 2.919 -4.579 -1.714 115 1H5* C 5 2H5' C 5 -0.611 -5.257 2.902 116 2H5* C 5 1H5' C 5 0.523 -4.279 3.856 117 H4* C 5 H4' C 5 -1.052 -4.174 5.696 118 H3* C 5 H3' C 5 -1.683 -6.723 5.246 119 H1* C 5 H1' C 5 -4.073 -4.157 3.158 120 1H4 C 5 1H4 C 5 -1.126 -5.093 -2.636 121 2H4 C 5 2H4 C 5 -2.136 -3.652 -2.722 122 H5 C 5 H5 C 5 -0.860 -6.333 -0.483 123 H6 C 5 H6 C 5 -1.481 -6.345 1.858 124 1H2* C 5 1H2' C 5 -2.589 -6.655 3.086 125 2H2* C 5 2H2' C 5 -4.106 -6.272 3.962 126 1H5* G 6 1H5' G 6 -5.502 -4.856 5.335 127 2H5* G 6 2H5' G 6 -6.609 -5.548 6.543 128 H4* G 6 H4' G 6 -7.823 -5.248 4.448 129 H3* G 6 H3' G 6 -7.404 -7.820 5.602 130 H1* G 6 H1' G 6 -8.164 -6.473 2.176 131 H8 G 6 H8 G 6 -4.665 -7.886 2.303 132 H1 G 6 H1 G 6 -7.254 -7.501 -3.508 133 1H2 G 6 1H2 G 6 -10.315 -7.564 -1.722 134 2H2 G 6 2H2 G 6 -9.557 -7.442 -3.316 135 1H2* G 6 1H2' G 6 -6.888 -8.808 3.594 136 2H2* G 6 2H2' G 6 -8.638 -8.625 3.203 137 H13 PPZ 1 H13 UNK 1 7.021 4.968 0.502 138 H12 PPZ 1 H12 UNK 1 4.796 5.088 1.615 139 H11 PPZ 1 H11 UNK 1 4.354 3.667 3.604 140 H10 PPZ 1 H10 UNK 1 6.018 1.941 4.310 141 H6 PPZ 1 H6 UNK 1 12.875 2.253 2.775 142 H2 PPZ 1 H2 UNK 1 10.016 -0.364 5.021 143 1H6 PPZ 1 1H6 UNK 1 12.999 4.269 1.565 144 2H6 PPZ 1 2H6 UNK 1 11.384 3.753 0.852 145 1H7 PPZ 1 1H7 UNK 1 10.143 4.357 2.768 146 2H7 PPZ 1 2H7 UNK 1 10.651 5.584 1.639 147 H8 PPZ 1 H8 UNK 1 11.965 4.990 4.089 148 H13 PPZ 2 H13 UNK 1 -7.161 -4.452 -2.893 149 H12 PPZ 2 H12 UNK 1 -4.827 -5.118 -2.353 150 H11 PPZ 2 H11 UNK 1 -4.122 -5.289 0.019 151 H10 PPZ 2 H10 UNK 1 -5.696 -4.614 1.850 152 H6 PPZ 2 H6 UNK 1 -12.706 -3.905 1.076 153 H2 PPZ 2 H2 UNK 1 -9.568 -3.579 4.266 154 1H6 PPZ 2 1H6 UNK 1 -11.387 -3.760 -1.459 155 2H6 PPZ 2 2H6 UNK 1 -13.016 -4.563 -1.163 156 1H7 PPZ 2 1H7 UNK 1 -10.814 -5.714 -2.163 157 2H7 PPZ 2 2H7 UNK 1 -10.114 -5.500 -0.583 158 H8 PPZ 2 H8 UNK 1 -11.966 -6.741 0.227 Start of MODEL 18 1 1H5* C 1 2H5' C 1 -6.833 -1.525 -9.552 2 2H5* C 1 1H5' C 1 -7.477 -0.170 -8.602 3 H4* C 1 H4' C 1 -9.096 -2.069 -8.994 4 H3* C 1 H3' C 1 -8.940 -0.457 -6.811 5 H1* C 1 H1' C 1 -9.057 -4.264 -6.374 6 1H4 C 1 1H4 C 1 -2.985 -5.667 -4.048 7 2H4 C 1 2H4 C 1 -4.029 -7.007 -3.598 8 H5 C 1 H5 C 1 -3.758 -3.745 -5.304 9 H6 C 1 H6 C 1 -5.698 -2.713 -6.321 10 H5T C 1 H5' C 1 -4.749 -0.535 -7.840 11 1H2* C 1 1H2' C 1 -7.356 -1.857 -5.680 12 2H2* C 1 2H2' C 1 -8.901 -2.364 -4.908 13 1H5* G 2 2H5' G 2 -12.076 -0.291 -3.649 14 2H5* G 2 1H5' G 2 -12.264 1.327 -4.359 15 H4* G 2 H4' G 2 -10.701 1.146 -2.352 16 H3* G 2 H3' G 2 -10.050 2.502 -4.912 17 H1* G 2 H1' G 2 -8.218 0.991 -1.895 18 H8 G 2 H8 G 2 -6.689 0.428 -5.406 19 H1 G 2 H1 G 2 -3.830 -2.872 -0.711 20 1H2 G 2 1H2 G 2 -6.284 -1.211 1.293 21 2H2 G 2 2H2 G 2 -4.870 -2.239 1.329 22 2H2* G 2 1H2' G 2 -7.789 2.901 -3.225 23 1H2* G 2 2H2' G 2 -7.866 1.944 -4.740 24 1H5* A 3 1H5' A 3 -9.645 2.823 -0.495 25 2H5* A 3 2H5' A 3 -9.876 4.520 -0.022 26 H4* A 3 H4' A 3 -8.559 3.492 1.724 27 H3* A 3 H3' A 3 -7.668 5.678 0.108 28 H1* A 3 H1' A 3 -5.513 2.817 1.735 29 H8 A 3 H8 A 3 -5.614 3.682 -1.898 30 1H6 A 3 1H6 A 3 -1.164 -0.375 -2.981 31 2H6 A 3 2H6 A 3 -2.267 0.843 -3.599 32 H2 A 3 H2 A 3 -2.287 -0.686 1.408 33 2H2* A 3 1H2' A 3 -5.102 5.033 0.945 34 1H2* A 3 2H2' A 3 -5.773 4.587 -0.592 35 1H5* T 4 2H5' T 4 -6.240 4.033 3.669 36 2H5* T 4 1H5' T 4 -5.774 5.116 5.004 37 H4* T 4 H4' T 4 -4.256 3.193 5.009 38 H3* T 4 H3' T 4 -3.443 5.950 4.523 39 1H2* T 4 1H2' T 4 -2.214 5.408 2.689 40 2H2* T 4 2H2' T 4 -1.010 4.730 3.839 41 H1* T 4 H1' T 4 -1.941 2.542 3.600 42 H3 T 4 H3 T 4 0.418 1.848 -0.240 43 1H5M T 4 1H5M T 4 -1.698 5.806 -1.979 44 2H5M T 4 2H5M T 4 -3.196 5.847 -1.011 45 3H5M T 4 3H5M T 4 -3.010 4.649 -2.321 46 H6 T 4 H6 T 4 -3.161 4.815 1.006 47 1H5* C 5 2H5' C 5 -1.000 2.447 6.151 48 2H5* C 5 1H5' C 5 -0.747 3.130 7.769 49 H4* C 5 H4' C 5 0.904 1.488 7.579 50 H3* C 5 H3' C 5 1.540 4.120 8.003 51 H1* C 5 H1' C 5 3.460 2.195 5.016 52 1H4 C 5 1H4 C 5 1.097 5.986 0.207 53 2H4 C 5 2H4 C 5 2.184 4.776 -0.465 54 H5 C 5 H5 C 5 0.491 5.972 2.629 55 H6 C 5 H6 C 5 0.955 4.855 4.749 56 1H2* C 5 1H2' C 5 2.234 4.733 5.899 57 2H2* C 5 2H2' C 5 3.796 4.015 6.388 58 1H5* G 6 1H5' G 6 4.978 1.401 7.769 59 2H5* G 6 2H5' G 6 6.102 1.538 9.143 60 H4* G 6 H4' G 6 7.291 1.139 6.965 61 H3* G 6 H3' G 6 7.844 3.032 8.942 62 H1* G 6 H1' G 6 8.084 3.601 5.151 63 H8 G 6 H8 G 6 4.787 4.789 6.465 64 H1 G 6 H1 G 6 7.220 8.090 1.556 65 1H2 G 6 1H2 G 6 10.288 7.032 2.978 66 2H2 G 6 2H2 G 6 9.535 7.942 1.661 67 1H2* G 6 1H2' G 6 7.311 4.909 7.750 68 2H2* G 6 2H2' G 6 8.978 4.721 7.095 69 1H5* C 1 2H5' C 1 10.678 8.147 -5.819 70 2H5* C 1 1H5' C 1 9.459 8.466 -4.569 71 H4* C 1 H4' C 1 11.784 6.486 -4.419 72 H3* C 1 H3' C 1 8.845 6.355 -4.916 73 H1* C 1 H1' C 1 10.109 5.383 -1.400 74 1H4 C 1 1H4 C 1 4.035 6.910 -0.714 75 2H4 C 1 2H4 C 1 4.802 7.721 0.643 76 H5 C 1 H5 C 1 5.264 6.033 -2.644 77 H6 C 1 H6 C 1 7.405 5.537 -3.464 78 H5T C 1 H5' C 1 11.054 9.785 -2.709 79 1H2* C 1 1H2' C 1 8.542 4.510 -3.444 80 2H2* C 1 2H2' C 1 10.269 4.152 -3.403 81 1H5* G 2 1H5' G 2 11.144 2.958 -4.633 82 2H5* G 2 2H5' G 2 11.084 1.828 -6.001 83 H4* G 2 H4' G 2 11.263 0.708 -3.758 84 H3* G 2 H3' G 2 9.871 -0.214 -5.882 85 H1* G 2 H1' G 2 8.056 0.110 -2.520 86 H8 G 2 H8 G 2 7.231 3.001 -4.963 87 H1 G 2 H1 G 2 3.712 2.869 0.404 88 1H2 G 2 1H2 G 2 5.814 0.100 1.147 89 2H2 G 2 2H2 G 2 4.460 1.060 1.697 90 1H2* G 2 1H2' G 2 7.923 1.077 -5.380 91 2H2* G 2 2H2' G 2 7.449 -0.540 -4.742 92 1H5* A 3 1H5' A 3 9.237 -2.593 -1.700 93 2H5* A 3 2H5' A 3 9.306 -4.275 -2.262 94 H4* A 3 H4' A 3 7.928 -4.160 -0.252 95 H3* A 3 H3' A 3 7.137 -5.482 -2.513 96 H1* A 3 H1' A 3 4.808 -3.331 -0.439 97 H8 A 3 H8 A 3 5.771 -1.517 -3.759 98 1H6 A 3 1H6 A 3 1.254 2.422 -2.451 99 2H6 A 3 2H6 A 3 2.462 1.860 -3.597 100 H2 A 3 H2 A 3 1.783 -0.322 1.127 101 1H2* A 3 1H2' A 3 5.802 -3.631 -3.294 102 2H2* A 3 2H2' A 3 4.585 -4.638 -2.420 103 1H5* T 4 2H5' T 4 5.732 -5.722 1.615 104 2H5* T 4 1H5' T 4 5.174 -7.064 2.633 105 H4* T 4 H4' T 4 3.500 -5.441 2.922 106 H3* T 4 H3' T 4 2.859 -7.770 1.243 107 1H2* T 4 1H2' T 4 1.887 -6.371 -0.333 108 2H2* T 4 2H2' T 4 0.526 -6.252 0.829 109 H1* T 4 H1' T 4 1.526 -4.337 1.888 110 H3 T 4 H3 T 4 -0.625 -1.454 -0.848 111 1H5M T 4 1H5M T 4 1.426 -3.651 -4.568 112 2H5M T 4 2H5M T 4 2.809 -2.636 -4.121 113 3H5M T 4 3H5M T 4 2.867 -4.396 -3.827 114 H6 T 4 H6 T 4 2.759 -4.817 -1.546 115 1H5* C 5 1H5' C 5 0.372 -6.013 4.713 116 2H5* C 5 2H5' C 5 -0.199 -7.456 5.573 117 H4* C 5 H4' C 5 -1.601 -5.589 6.161 118 H3* C 5 H3' C 5 -2.629 -7.970 5.441 119 H1* C 5 H1' C 5 -3.972 -4.834 3.457 120 1H4 C 5 1H4 C 5 -1.078 -5.340 -2.454 121 2H4 C 5 2H4 C 5 -2.024 -3.847 -2.374 122 H5 C 5 H5 C 5 -0.912 -6.852 -0.467 123 H6 C 5 H6 C 5 -1.545 -7.086 1.870 124 1H2* C 5 1H2' C 5 -2.765 -7.528 3.116 125 2H2* C 5 2H2' C 5 -4.440 -7.076 3.598 126 1H5* G 6 1H5' G 6 -5.895 -5.135 5.243 127 2H5* G 6 2H5' G 6 -7.320 -5.573 6.217 128 H4* G 6 H4' G 6 -7.985 -4.897 3.906 129 H3* G 6 H3' G 6 -8.580 -7.383 5.146 130 H1* G 6 H1' G 6 -8.231 -6.196 1.613 131 H8 G 6 H8 G 6 -5.358 -8.438 2.490 132 H1 G 6 H1 G 6 -6.595 -7.655 -3.725 133 1H2 G 6 1H2 G 6 -9.924 -7.275 -2.587 134 2H2 G 6 2H2 G 6 -8.861 -7.292 -3.999 135 1H2* G 6 1H2' G 6 -7.909 -8.631 3.361 136 2H2* G 6 2H2' G 6 -9.458 -8.102 2.592 137 H13 PPZ 1 H13 UNK 1 7.148 5.337 0.134 138 H12 PPZ 1 H12 UNK 1 4.819 5.535 0.985 139 H11 PPZ 1 H11 UNK 1 4.114 4.178 2.933 140 H10 PPZ 1 H10 UNK 1 5.673 2.486 3.925 141 H6 PPZ 1 H6 UNK 1 12.681 2.432 2.928 142 H2 PPZ 1 H2 UNK 1 9.536 0.154 5.157 143 1H6 PPZ 1 1H6 UNK 1 11.401 3.900 0.831 144 2H6 PPZ 1 2H6 UNK 1 13.011 4.347 1.603 145 1H7 PPZ 1 1H7 UNK 1 10.079 4.710 2.552 146 2H7 PPZ 1 2H7 UNK 1 10.840 5.881 1.502 147 H8 PPZ 1 H8 UNK 1 11.787 5.142 4.078 148 H13 PPZ 2 H13 UNK 1 -6.348 -4.617 -3.189 149 H12 PPZ 2 H12 UNK 1 -4.297 -5.626 -2.213 150 H11 PPZ 2 H11 UNK 1 -4.140 -5.942 0.247 151 H10 PPZ 2 H10 UNK 1 -5.897 -4.971 1.742 152 H6 PPZ 2 H6 UNK 1 -12.396 -3.213 -0.389 153 H2 PPZ 2 H2 UNK 1 -9.925 -3.222 3.370 154 1H6 PPZ 2 1H6 UNK 1 -12.334 -4.021 -2.603 155 2H6 PPZ 2 2H6 UNK 1 -10.606 -3.406 -2.605 156 1H7 PPZ 2 1H7 UNK 1 -10.068 -5.412 -3.065 157 2H7 PPZ 2 2H7 UNK 1 -9.743 -5.218 -1.369 158 H8 PPZ 2 H8 UNK 1 -11.751 -6.307 -0.953 Start of MODEL 19 1 1H5* C 1 1H5' C 1 -8.919 -1.369 -7.687 2 2H5* C 1 2H5' C 1 -9.570 -1.688 -9.313 3 H4* C 1 H4' C 1 -11.685 -2.470 -8.324 4 H3* C 1 H3' C 1 -11.309 -0.636 -6.402 5 H1* C 1 H1' C 1 -10.761 -4.209 -5.508 6 1H4 C 1 1H4 C 1 -4.243 -5.096 -4.654 7 2H4 C 1 2H4 C 1 -5.022 -6.526 -3.989 8 H5 C 1 H5 C 1 -5.417 -3.364 -5.854 9 H6 C 1 H6 C 1 -7.625 -2.515 -6.425 10 H5T C 1 H5' C 1 -9.387 1.215 -8.320 11 1H2* C 1 1H2' C 1 -9.182 -1.621 -5.810 12 2H2* C 1 2H2' C 1 -10.227 -2.045 -4.431 13 1H5* G 2 1H5' G 2 -12.770 1.259 -4.398 14 2H5* G 2 2H5' G 2 -11.582 0.422 -5.430 15 H4* G 2 H4' G 2 -11.161 1.099 -2.488 16 H3* G 2 H3' G 2 -10.656 2.703 -4.898 17 H1* G 2 H1' G 2 -8.526 1.014 -2.235 18 H8 G 2 H8 G 2 -7.617 0.015 -5.888 19 H1 G 2 H1 G 2 -3.862 -2.504 -1.335 20 1H2 G 2 1H2 G 2 -6.166 -0.821 0.798 21 2H2 G 2 2H2 G 2 -4.730 -1.817 0.747 22 2H2* G 2 1H2' G 2 -8.122 2.872 -3.726 23 1H2* G 2 2H2' G 2 -8.530 1.858 -5.153 24 1H5* A 3 1H5' A 3 -9.470 2.928 -0.577 25 2H5* A 3 2H5' A 3 -9.501 4.609 -0.005 26 H4* A 3 H4' A 3 -7.958 3.315 1.361 27 H3* A 3 H3' A 3 -7.252 5.725 0.069 28 H1* A 3 H1' A 3 -5.092 2.732 0.877 29 H8 A 3 H8 A 3 -5.585 3.114 -2.969 30 1H6 A 3 1H6 A 3 -0.900 -0.782 -3.607 31 2H6 A 3 2H6 A 3 -2.082 0.275 -4.367 32 H2 A 3 H2 A 3 -1.917 -0.577 0.798 33 1H2* A 3 1H2' A 3 -5.743 4.616 -1.421 34 2H2* A 3 2H2' A 3 -4.639 4.932 -0.038 35 1H5* T 4 1H5' T 4 -6.310 3.873 3.723 36 2H5* T 4 2H5' T 4 -5.852 4.371 5.364 37 H4* T 4 H4' T 4 -4.299 2.690 4.790 38 H3* T 4 H3' T 4 -3.402 5.435 5.106 39 1H2* T 4 1H2' T 4 -2.420 5.345 2.965 40 2H2* T 4 2H2' T 4 -1.080 4.572 3.873 41 H1* T 4 H1' T 4 -2.076 2.380 3.508 42 H3 T 4 H3 T 4 0.443 1.631 -0.170 43 1H5M T 4 1H5M T 4 -3.461 4.726 -1.819 44 2H5M T 4 2H5M T 4 -1.897 4.695 -2.663 45 3H5M T 4 3H5M T 4 -2.224 5.957 -1.448 46 H6 T 4 H6 T 4 -3.059 4.758 0.900 47 1H5* C 5 2H5' C 5 -0.258 1.487 4.595 48 2H5* C 5 1H5' C 5 -0.965 1.557 6.220 49 H4* C 5 H4' C 5 0.954 0.384 6.683 50 H3* C 5 H3' C 5 1.071 2.851 7.756 51 H1* C 5 H1' C 5 3.951 2.131 5.000 52 1H4 C 5 1H4 C 5 1.236 5.393 -0.041 53 2H4 C 5 2H4 C 5 2.326 4.173 -0.704 54 H5 C 5 H5 C 5 0.730 5.471 2.404 55 H6 C 5 H6 C 5 1.248 4.444 4.537 56 1H2* C 5 1H2' C 5 1.968 4.056 5.954 57 2H2* C 5 2H2' C 5 3.522 3.556 6.709 58 1H5* G 6 1H5' G 6 5.364 1.097 7.387 59 2H5* G 6 2H5' G 6 6.127 1.323 8.977 60 H4* G 6 H4' G 6 7.808 1.809 7.293 61 H3* G 6 H3' G 6 7.129 3.585 9.318 62 H1* G 6 H1' G 6 7.940 4.592 6.006 63 H8 G 6 H8 G 6 4.278 4.913 6.422 64 H1 G 6 H1 G 6 6.451 7.896 1.194 65 1H2 G 6 1H2 G 6 9.490 7.638 2.976 66 2H2 G 6 2H2 G 6 8.724 8.230 1.496 67 2H2* G 6 1H2' G 6 6.878 5.828 7.780 68 1H2* G 6 2H2' G 6 5.623 4.595 7.617 69 1H5* C 1 2H5' C 1 10.531 7.417 -6.110 70 2H5* C 1 1H5' C 1 9.133 7.301 -5.020 71 H4* C 1 H4' C 1 12.022 7.735 -4.129 72 H3* C 1 H3' C 1 11.218 5.368 -5.173 73 H1* C 1 H1' C 1 10.369 5.955 -1.422 74 1H4 C 1 1H4 C 1 3.919 5.912 -1.092 75 2H4 C 1 2H4 C 1 4.306 7.148 0.102 76 H5 C 1 H5 C 1 5.464 5.095 -2.735 77 H6 C 1 H6 C 1 7.772 5.032 -3.372 78 H5T C 1 H5' C 1 9.289 9.945 -3.960 79 1H2* C 1 1H2' C 1 9.134 5.376 -4.112 80 2H2* C 1 2H2' C 1 10.044 4.249 -3.058 81 1H5* G 2 1H5' G 2 12.956 1.272 -4.786 82 2H5* G 2 2H5' G 2 11.578 1.615 -5.851 83 H4* G 2 H4' G 2 11.533 0.986 -2.885 84 H3* G 2 H3' G 2 10.876 -0.472 -5.334 85 H1* G 2 H1' G 2 9.041 0.572 -2.270 86 H8 G 2 H8 G 2 7.543 2.711 -5.144 87 H1 G 2 H1 G 2 4.048 2.305 0.234 88 1H2 G 2 1H2 G 2 6.584 -0.015 1.128 89 2H2 G 2 2H2 G 2 5.067 0.716 1.621 90 2H2* G 2 1H2' G 2 8.516 -1.031 -3.981 91 1H2* G 2 2H2' G 2 8.645 0.239 -5.254 92 1H5* A 3 1H5' A 3 9.687 -1.850 -0.868 93 2H5* A 3 2H5' A 3 10.148 -3.564 -0.963 94 H4* A 3 H4' A 3 8.250 -3.574 0.455 95 H3* A 3 H3' A 3 8.024 -4.631 -2.254 96 H1* A 3 H1' A 3 5.348 -3.102 0.186 97 H8 A 3 H8 A 3 6.140 -1.614 -3.292 98 1H6 A 3 1H6 A 3 1.134 1.899 -2.625 99 2H6 A 3 2H6 A 3 2.408 1.318 -3.691 100 H2 A 3 H2 A 3 1.841 -0.264 1.267 101 1H2* A 3 1H2' A 3 6.028 -3.638 -2.690 102 2H2* A 3 2H2' A 3 5.311 -4.739 -1.497 103 1H5* T 4 2H5' T 4 6.185 -5.311 1.396 104 2H5* T 4 1H5' T 4 5.718 -6.939 1.937 105 H4* T 4 H4' T 4 4.119 -5.239 2.784 106 H3* T 4 H3' T 4 3.433 -7.558 1.200 107 1H2* T 4 1H2' T 4 2.404 -6.266 -0.439 108 2H2* T 4 2H2' T 4 1.040 -6.241 0.720 109 H1* T 4 H1' T 4 1.794 -4.181 1.683 110 H3 T 4 H3 T 4 -0.340 -1.599 -1.366 111 1H5M T 4 1H5M T 4 2.243 -3.193 -4.828 112 2H5M T 4 2H5M T 4 3.808 -3.281 -3.985 113 3H5M T 4 3H5M T 4 2.827 -4.759 -4.200 114 H6 T 4 H6 T 4 3.272 -4.774 -1.630 115 1H5* C 5 1H5' C 5 0.551 -5.245 4.298 116 2H5* C 5 2H5' C 5 0.071 -6.704 5.187 117 H4* C 5 H4' C 5 -1.653 -5.078 5.536 118 H3* C 5 H3' C 5 -2.184 -7.594 4.698 119 H1* C 5 H1' C 5 -3.737 -4.739 2.695 120 1H4 C 5 1H4 C 5 -1.021 -4.856 -3.272 121 2H4 C 5 2H4 C 5 -2.245 -3.587 -3.183 122 H5 C 5 H5 C 5 -0.554 -6.291 -1.262 123 H6 C 5 H6 C 5 -1.113 -6.590 1.101 124 2H2* C 5 1H2' C 5 -3.701 -7.090 2.503 125 1H2* C 5 2H2' C 5 -1.942 -6.922 2.376 126 1H5* G 6 1H5' G 6 -5.674 -4.828 5.340 127 2H5* G 6 2H5' G 6 -7.092 -4.987 6.394 128 H4* G 6 H4' G 6 -8.036 -4.839 4.268 129 H3* G 6 H3' G 6 -7.993 -7.433 5.467 130 H1* G 6 H1' G 6 -8.335 -5.991 2.015 131 H8 G 6 H8 G 6 -5.082 -7.824 2.322 132 H1 G 6 H1 G 6 -7.553 -7.381 -3.548 133 1H2 G 6 1H2 G 6 -10.617 -7.247 -1.774 134 2H2 G 6 2H2 G 6 -9.861 -7.259 -3.370 135 1H2* G 6 1H2' G 6 -7.604 -8.504 3.502 136 2H2* G 6 2H2' G 6 -9.263 -8.003 3.000 137 H13 PPZ 1 H13 UNK 1 7.793 4.822 -0.045 138 H12 PPZ 1 H12 UNK 1 5.356 4.837 0.515 139 H11 PPZ 1 H11 UNK 1 4.569 3.692 2.549 140 H10 PPZ 1 H10 UNK 1 6.194 2.533 4.070 141 H6 PPZ 1 H6 UNK 1 13.003 4.037 4.201 142 H2 PPZ 1 H2 UNK 1 10.131 1.247 6.241 143 1H6 PPZ 1 1H6 UNK 1 11.835 4.757 1.679 144 2H6 PPZ 1 2H6 UNK 1 13.022 5.795 2.630 145 1H7 PPZ 1 1H7 UNK 1 9.983 5.279 3.047 146 2H7 PPZ 1 2H7 UNK 1 10.521 6.451 1.881 147 H8 PPZ 1 H8 UNK 1 11.140 6.491 4.655 148 H13 PPZ 2 H13 UNK 1 -7.113 -4.425 -2.963 149 H12 PPZ 2 H12 UNK 1 -4.823 -5.149 -2.319 150 H11 PPZ 2 H11 UNK 1 -4.229 -5.304 0.091 151 H10 PPZ 2 H10 UNK 1 -5.813 -4.445 1.832 152 H6 PPZ 2 H6 UNK 1 -12.739 -3.291 0.772 153 H2 PPZ 2 H2 UNK 1 -9.697 -3.029 4.052 154 1H6 PPZ 2 1H6 UNK 1 -13.034 -3.968 -1.461 155 2H6 PPZ 2 2H6 UNK 1 -11.328 -3.323 -1.723 156 1H7 PPZ 2 1H7 UNK 1 -10.979 -5.380 -2.357 157 2H7 PPZ 2 2H7 UNK 1 -10.235 -5.125 -0.795 158 H8 PPZ 2 H8 UNK 1 -12.105 -6.174 0.130 Start of MODEL 20 1 1H5* C 1 1H5' C 1 -8.089 -5.171 -9.414 2 2H5* C 1 2H5' C 1 -7.173 -3.720 -9.896 3 H4* C 1 H4' C 1 -9.321 -3.082 -8.828 4 H3* C 1 H3' C 1 -6.712 -2.311 -7.794 5 H1* C 1 H1' C 1 -9.268 -3.715 -5.128 6 1H4 C 1 1H4 C 1 -3.177 -5.454 -3.748 7 2H4 C 1 2H4 C 1 -4.116 -6.878 -3.324 8 H5 C 1 H5 C 1 -4.136 -3.525 -4.993 9 H6 C 1 H6 C 1 -6.093 -2.628 -5.869 10 H5T C 1 H5' C 1 -5.385 -5.769 -8.841 11 1H2* C 1 1H2' C 1 -7.405 -1.798 -5.615 12 2H2* C 1 2H2' C 1 -9.082 -1.568 -6.090 13 1H5* G 2 2H5' G 2 -9.836 0.253 -6.746 14 2H5* G 2 1H5' G 2 -9.633 1.972 -7.140 15 H4* G 2 H4' G 2 -10.502 1.530 -4.820 16 H3* G 2 H3' G 2 -8.829 3.537 -5.521 17 H1* G 2 H1' G 2 -7.781 1.206 -2.613 18 H8 G 2 H8 G 2 -6.157 0.306 -6.043 19 H1 G 2 H1 G 2 -3.535 -2.563 -0.949 20 1H2 G 2 1H2 G 2 -6.019 -0.726 0.812 21 2H2 G 2 2H2 G 2 -4.639 -1.795 0.966 22 1H2* G 2 1H2' G 2 -6.837 2.255 -5.277 23 2H2* G 2 2H2' G 2 -6.877 3.116 -3.697 24 1H5* A 3 1H5' A 3 -9.272 2.821 -0.777 25 2H5* A 3 2H5' A 3 -9.519 4.468 -0.162 26 H4* A 3 H4' A 3 -8.333 3.153 1.531 27 H3* A 3 H3' A 3 -7.546 5.647 0.759 28 H1* A 3 H1' A 3 -5.109 2.801 1.289 29 H8 A 3 H8 A 3 -5.555 3.584 -2.488 30 1H6 A 3 1H6 A 3 -0.854 -0.253 -3.443 31 2H6 A 3 2H6 A 3 -1.986 0.914 -4.111 32 H2 A 3 H2 A 3 -1.915 -0.430 0.956 33 1H2* A 3 1H2' A 3 -5.965 4.797 -0.841 34 2H2* A 3 2H2' A 3 -4.928 5.087 0.612 35 1H5* T 4 2H5' T 4 -6.272 3.423 4.376 36 2H5* T 4 1H5' T 4 -5.750 3.917 5.996 37 H4* T 4 H4' T 4 -4.041 2.522 5.191 38 H3* T 4 H3' T 4 -3.450 5.347 5.582 39 1H2* T 4 1H2' T 4 -2.457 5.465 3.450 40 2H2* T 4 2H2' T 4 -1.083 4.617 4.255 41 H1* T 4 H1' T 4 -1.979 2.486 3.716 42 H3 T 4 H3 T 4 0.145 2.030 -0.194 43 1H5M T 4 1H5M T 4 -2.031 5.603 -2.116 44 2H5M T 4 2H5M T 4 -3.574 5.617 -1.228 45 3H5M T 4 3H5M T 4 -2.231 6.664 -0.700 46 H6 T 4 H6 T 4 -3.143 5.161 1.419 47 1H5* C 5 2H5' C 5 0.466 3.014 5.739 48 2H5* C 5 1H5' C 5 -0.539 1.661 6.286 49 H4* C 5 H4' C 5 1.220 0.912 7.787 50 H3* C 5 H3' C 5 1.916 3.483 8.212 51 H1* C 5 H1' C 5 3.860 1.834 4.970 52 1H4 C 5 1H4 C 5 0.728 5.873 0.984 53 2H4 C 5 2H4 C 5 1.625 4.668 0.047 54 H5 C 5 H5 C 5 0.635 5.731 3.474 55 H6 C 5 H6 C 5 1.296 4.378 5.377 56 1H2* C 5 1H2' C 5 2.791 4.207 6.180 57 2H2* C 5 2H2' C 5 4.244 3.292 6.653 58 1H5* G 6 2H5' G 6 5.451 0.812 7.712 59 2H5* G 6 1H5' G 6 6.620 0.951 9.043 60 H4* G 6 H4' G 6 7.646 0.515 6.769 61 H3* G 6 H3' G 6 8.622 2.107 8.789 62 H1* G 6 H1' G 6 8.438 3.347 5.117 63 H8 G 6 H8 G 6 5.310 4.199 7.079 64 H1 G 6 H1 G 6 6.570 7.988 2.112 65 1H2 G 6 1H2 G 6 9.894 6.847 2.616 66 2H2 G 6 2H2 G 6 8.838 7.881 1.642 67 1H2* G 6 1H2' G 6 7.805 4.134 7.947 68 2H2* G 6 2H2' G 6 9.428 4.131 7.166 69 1H5* C 1 2H5' C 1 6.832 6.217 -5.573 70 2H5* C 1 1H5' C 1 7.814 7.435 -6.412 71 H4* C 1 H4' C 1 9.590 7.235 -4.824 72 H3* C 1 H3' C 1 8.926 4.528 -4.753 73 H1* C 1 H1' C 1 8.890 6.917 -1.869 74 1H4 C 1 1H4 C 1 2.784 6.743 0.685 75 2H4 C 1 2H4 C 1 3.835 7.535 1.852 76 H5 C 1 H5 C 1 3.541 6.083 -1.533 77 H6 C 1 H6 C 1 5.492 5.838 -2.926 78 H5T C 1 H5' C 1 9.910 5.472 -7.173 79 1H2* C 1 1H2' C 1 7.100 4.895 -3.270 80 2H2* C 1 2H2' C 1 8.396 4.485 -2.114 81 1H5* G 2 2H5' G 2 11.786 1.505 -4.871 82 2H5* G 2 1H5' G 2 10.611 1.864 -6.153 83 H4* G 2 H4' G 2 10.125 1.138 -3.273 84 H3* G 2 H3' G 2 9.125 0.164 -5.951 85 H1* G 2 H1' G 2 8.067 1.097 -2.486 86 H8 G 2 H8 G 2 6.363 3.476 -4.957 87 H1 G 2 H1 G 2 3.411 2.691 0.670 88 1H2 G 2 1H2 G 2 5.848 0.109 1.038 89 2H2 G 2 2H2 G 2 4.442 0.863 1.759 90 1H2* G 2 1H2' G 2 6.983 0.477 -5.240 91 2H2* G 2 2H2' G 2 7.302 -0.652 -3.873 92 1H5* A 3 1H5' A 3 9.129 -2.042 -1.849 93 2H5* A 3 2H5' A 3 9.282 -3.777 -2.195 94 H4* A 3 H4' A 3 7.833 -3.505 -0.262 95 H3* A 3 H3' A 3 7.157 -4.995 -2.505 96 H1* A 3 H1' A 3 4.779 -2.906 -0.440 97 H8 A 3 H8 A 3 5.448 -1.203 -3.886 98 1H6 A 3 1H6 A 3 0.679 2.445 -2.588 99 2H6 A 3 2H6 A 3 1.838 1.882 -3.787 100 H2 A 3 H2 A 3 1.531 -0.062 1.067 101 1H2* A 3 1H2' A 3 5.645 -3.327 -3.323 102 2H2* A 3 2H2' A 3 4.530 -4.354 -2.344 103 1H5* T 4 2H5' T 4 5.859 -5.253 1.626 104 2H5* T 4 1H5' T 4 5.328 -6.564 2.697 105 H4* T 4 H4' T 4 3.579 -5.019 2.804 106 H3* T 4 H3' T 4 3.093 -7.480 1.271 107 1H2* T 4 1H2' T 4 2.001 -6.282 -0.376 108 2H2* T 4 2H2' T 4 0.674 -6.073 0.815 109 H1* T 4 H1' T 4 1.599 -4.053 1.633 110 H3 T 4 H3 T 4 -0.477 -1.385 -1.312 111 1H5M T 4 1H5M T 4 3.408 -3.802 -4.036 112 2H5M T 4 2H5M T 4 1.895 -4.587 -4.570 113 3H5M T 4 3H5M T 4 2.125 -2.840 -4.809 114 H6 T 4 H6 T 4 2.820 -4.864 -1.759 115 1H5* C 5 2H5' C 5 0.506 -5.310 4.428 116 2H5* C 5 1H5' C 5 0.113 -6.690 5.473 117 H4* C 5 H4' C 5 -1.487 -5.028 5.985 118 H3* C 5 H3' C 5 -2.199 -7.528 5.125 119 H1* C 5 H1' C 5 -3.839 -4.377 3.197 120 1H4 C 5 1H4 C 5 -0.936 -5.462 -2.614 121 2H4 C 5 2H4 C 5 -1.770 -3.901 -2.639 122 H5 C 5 H5 C 5 -0.849 -6.815 -0.510 123 H6 C 5 H6 C 5 -1.462 -6.808 1.849 124 1H2* C 5 1H2' C 5 -2.764 -7.109 2.932 125 2H2* C 5 2H2' C 5 -4.331 -6.573 3.616 126 1H5* G 6 2H5' G 6 -5.630 -4.864 5.669 127 2H5* G 6 1H5' G 6 -6.892 -5.527 6.735 128 H4* G 6 H4' G 6 -7.850 -4.274 4.774 129 H3* G 6 H3' G 6 -8.579 -6.807 5.710 130 H1* G 6 H1' G 6 -8.358 -5.672 2.068 131 H8 G 6 H8 G 6 -5.261 -7.552 3.081 132 H1 G 6 H1 G 6 -6.645 -7.461 -3.159 133 1H2 G 6 1H2 G 6 -9.958 -7.103 -1.953 134 2H2 G 6 2H2 G 6 -8.942 -7.200 -3.397 135 1H2* G 6 1H2' G 6 -7.833 -8.014 3.892 136 2H2* G 6 2H2' G 6 -9.423 -7.534 3.197 137 H13 PPZ 1 H13 UNK 1 6.223 5.227 0.301 138 H12 PPZ 1 H12 UNK 1 4.233 5.348 1.790 139 H11 PPZ 1 H11 UNK 1 4.135 3.911 3.815 140 H10 PPZ 1 H10 UNK 1 5.909 2.194 4.222 141 H6 PPZ 1 H6 UNK 1 12.352 2.474 1.368 142 H2 PPZ 1 H2 UNK 1 9.995 -0.059 4.250 143 1H6 PPZ 1 1H6 UNK 1 12.193 4.527 0.221 144 2H6 PPZ 1 2H6 UNK 1 10.454 4.028 -0.126 145 1H7 PPZ 1 1H7 UNK 1 9.636 4.539 1.987 146 2H7 PPZ 1 2H7 UNK 1 10.002 5.879 0.934 147 H8 PPZ 1 H8 UNK 1 11.667 4.933 3.035 148 H13 PPZ 2 H13 UNK 1 -6.769 -4.189 -2.932 149 H12 PPZ 2 H12 UNK 1 -4.638 -5.119 -2.039 150 H11 PPZ 2 H11 UNK 1 -4.297 -5.248 0.414 151 H10 PPZ 2 H10 UNK 1 -5.987 -4.261 1.974 152 H6 PPZ 2 H6 UNK 1 -12.712 -3.240 0.240 153 H2 PPZ 2 H2 UNK 1 -10.007 -2.691 3.784 154 1H6 PPZ 2 1H6 UNK 1 -12.711 -4.124 -1.947 155 2H6 PPZ 2 2H6 UNK 1 -11.060 -3.326 -2.099 156 1H7 PPZ 2 1H7 UNK 1 -10.363 -5.303 -2.517 157 2H7 PPZ 2 2H7 UNK 1 -9.927 -4.972 -0.864 158 H8 PPZ 2 H8 UNK 1 -11.805 -6.210 -0.243 Start of MODEL 21 1 1H5* C 1 2H5' C 1 -8.631 -2.209 -9.794 2 2H5* C 1 1H5' C 1 -7.529 -2.800 -8.534 3 H4* C 1 H4' C 1 -10.356 -3.855 -9.011 4 H3* C 1 H3' C 1 -10.002 -1.361 -8.116 5 H1* C 1 H1' C 1 -9.573 -4.142 -5.427 6 1H4 C 1 1H4 C 1 -3.224 -4.332 -4.044 7 2H4 C 1 2H4 C 1 -3.691 -6.020 -3.815 8 H5 C 1 H5 C 1 -4.535 -2.717 -5.234 9 H6 C 1 H6 C 1 -6.731 -2.231 -6.042 10 H5T C 1 H5' C 1 -7.293 -5.477 -9.503 11 1H2* C 1 1H2' C 1 -8.059 -1.949 -6.858 12 2H2* C 1 2H2' C 1 -9.276 -1.754 -5.562 13 1H5* G 2 1H5' G 2 -11.626 1.320 -5.859 14 2H5* G 2 2H5' G 2 -10.145 0.492 -6.399 15 H4* G 2 H4' G 2 -10.854 0.957 -3.468 16 H3* G 2 H3' G 2 -10.026 2.957 -5.314 17 H1* G 2 H1' G 2 -8.149 1.231 -2.571 18 H8 G 2 H8 G 2 -6.466 0.491 -5.972 19 H1 G 2 H1 G 2 -3.555 -2.145 -0.887 20 1H2 G 2 1H2 G 2 -6.181 -0.519 0.855 21 2H2 G 2 2H2 G 2 -4.719 -1.469 1.022 22 1H2* G 2 1H2' G 2 -7.832 2.049 -5.490 23 2H2* G 2 2H2' G 2 -7.605 3.105 -4.053 24 1H5* A 3 2H5' A 3 -7.119 3.899 -1.746 25 2H5* A 3 1H5' A 3 -8.346 2.632 -1.511 26 H4* A 3 H4' A 3 -8.647 3.466 0.861 27 H3* A 3 H3' A 3 -7.495 5.767 0.165 28 H1* A 3 H1' A 3 -4.994 2.919 1.522 29 H8 A 3 H8 A 3 -5.590 3.583 -2.250 30 1H6 A 3 1H6 A 3 -0.752 -0.073 -3.241 31 2H6 A 3 2H6 A 3 -1.916 1.065 -3.902 32 H2 A 3 H2 A 3 -1.764 -0.281 1.158 33 1H2* A 3 1H2' A 3 -5.479 4.881 -0.671 34 2H2* A 3 2H2' A 3 -4.993 5.175 1.023 35 1H5* T 4 1H5' T 4 -5.989 3.756 3.846 36 2H5* T 4 2H5' T 4 -5.659 4.827 5.227 37 H4* T 4 H4' T 4 -3.986 3.002 5.089 38 H3* T 4 H3' T 4 -3.298 5.807 5.121 39 1H2* T 4 1H2' T 4 -2.118 5.693 3.120 40 2H2* T 4 2H2' T 4 -0.833 4.941 4.128 41 H1* T 4 H1' T 4 -1.591 2.753 3.621 42 H3 T 4 H3 T 4 0.414 2.206 -0.358 43 1H5M T 4 1H5M T 4 -1.730 6.716 -1.178 44 2H5M T 4 2H5M T 4 -3.352 5.989 -1.035 45 3H5M T 4 3H5M T 4 -2.247 5.469 -2.337 46 H6 T 4 H6 T 4 -2.891 5.300 1.262 47 1H5* C 5 2H5' C 5 -0.790 2.204 6.923 48 2H5* C 5 1H5' C 5 -0.148 2.907 8.421 49 H4* C 5 H4' C 5 1.246 1.035 7.720 50 H3* C 5 H3' C 5 2.217 3.396 8.578 51 H1* C 5 H1' C 5 3.515 2.163 5.154 52 1H4 C 5 1H4 C 5 1.140 6.385 0.744 53 2H4 C 5 2H4 C 5 2.008 5.090 -0.088 54 H5 C 5 H5 C 5 0.829 6.309 3.239 55 H6 C 5 H6 C 5 1.313 4.973 5.228 56 2H2* C 5 1H2' C 5 3.850 4.060 6.513 57 1H2* C 5 2H2' C 5 2.112 4.331 6.340 58 1H5* G 6 1H5' G 6 5.404 0.437 7.161 59 2H5* G 6 2H5' G 6 6.811 -0.222 8.012 60 H4* G 6 H4' G 6 7.769 1.050 6.320 61 H3* G 6 H3' G 6 7.900 2.164 8.950 62 H1* G 6 H1' G 6 8.172 3.358 5.399 63 H8 G 6 H8 G 6 5.109 4.810 7.049 64 H1 G 6 H1 G 6 7.302 7.929 1.941 65 1H2 G 6 1H2 G 6 10.374 6.409 2.834 66 2H2 G 6 2H2 G 6 9.551 7.468 1.686 67 1H2* G 6 1H2' G 6 7.530 4.289 8.189 68 2H2* G 6 2H2' G 6 9.180 4.197 7.459 69 1H5* C 1 1H5' C 1 8.258 5.005 -6.324 70 2H5* C 1 2H5' C 1 7.360 5.261 -4.810 71 H4* C 1 H4' C 1 10.152 6.317 -5.428 72 H3* C 1 H3' C 1 9.584 3.783 -4.714 73 H1* C 1 H1' C 1 9.841 6.328 -1.860 74 1H4 C 1 1H4 C 1 3.593 7.135 0.196 75 2H4 C 1 2H4 C 1 4.644 7.819 1.429 76 H5 C 1 H5 C 1 4.421 6.305 -1.936 77 H6 C 1 H6 C 1 6.403 5.786 -3.195 78 H5T C 1 H5' C 1 6.045 6.972 -6.518 79 1H2* C 1 1H2' C 1 7.841 4.505 -3.212 80 2H2* C 1 2H2' C 1 9.143 4.011 -2.099 81 1H5* G 2 2H5' G 2 11.314 1.121 -5.746 82 2H5* G 2 1H5' G 2 10.395 2.618 -5.499 83 H4* G 2 H4' G 2 10.475 0.534 -3.302 84 H3* G 2 H3' G 2 9.070 0.243 -5.934 85 H1* G 2 H1' G 2 8.126 0.680 -2.211 86 H8 G 2 H8 G 2 6.858 3.263 -4.816 87 H1 G 2 H1 G 2 3.555 3.026 0.674 88 1H2 G 2 1H2 G 2 5.719 0.268 1.290 89 2H2 G 2 2H2 G 2 4.402 1.223 1.931 90 2H2* G 2 1H2' G 2 7.400 -0.819 -3.822 91 1H2* G 2 2H2' G 2 7.019 0.484 -4.999 92 1H5* A 3 1H5' A 3 9.144 -2.143 -2.205 93 2H5* A 3 2H5' A 3 9.219 -3.885 -2.553 94 H4* A 3 H4' A 3 7.971 -3.547 -0.476 95 H3* A 3 H3' A 3 7.074 -5.084 -2.581 96 H1* A 3 H1' A 3 4.872 -2.787 -0.515 97 H8 A 3 H8 A 3 5.526 -1.283 -4.058 98 1H6 A 3 1H6 A 3 1.008 2.677 -2.702 99 2H6 A 3 2H6 A 3 2.134 2.067 -3.908 100 H2 A 3 H2 A 3 1.821 0.166 0.975 101 1H2* A 3 1H2' A 3 5.601 -3.382 -3.403 102 2H2* A 3 2H2' A 3 4.496 -4.310 -2.318 103 1H5* T 4 1H5' T 4 5.998 -5.213 1.660 104 2H5* T 4 2H5' T 4 5.436 -6.493 2.753 105 H4* T 4 H4' T 4 3.759 -4.830 2.880 106 H3* T 4 H3' T 4 3.117 -7.309 1.398 107 1H2* T 4 1H2' T 4 2.043 -6.074 -0.217 108 2H2* T 4 2H2' T 4 0.755 -5.806 1.001 109 H1* T 4 H1' T 4 1.835 -3.798 1.784 110 H3 T 4 H3 T 4 -0.339 -1.188 -1.154 111 1H5M T 4 1H5M T 4 1.776 -4.393 -4.463 112 2H5M T 4 2H5M T 4 2.313 -2.710 -4.661 113 3H5M T 4 3H5M T 4 3.401 -3.908 -3.912 114 H6 T 4 H6 T 4 2.914 -4.702 -1.616 115 1H5* C 5 2H5' C 5 0.580 -5.012 4.557 116 2H5* C 5 1H5' C 5 0.195 -6.393 5.602 117 H4* C 5 H4' C 5 -1.356 -4.688 6.151 118 H3* C 5 H3' C 5 -2.183 -7.172 5.445 119 H1* C 5 H1' C 5 -3.818 -4.102 3.478 120 1H4 C 5 1H4 C 5 -1.033 -5.020 -2.430 121 2H4 C 5 2H4 C 5 -1.883 -3.473 -2.444 122 H5 C 5 H5 C 5 -0.720 -6.298 -0.325 123 H6 C 5 H6 C 5 -1.334 -6.373 2.029 124 1H2* C 5 1H2' C 5 -2.582 -6.783 3.179 125 2H2* C 5 2H2' C 5 -4.219 -6.354 3.781 126 1H5* G 6 1H5' G 6 -5.890 -4.837 5.548 127 2H5* G 6 2H5' G 6 -7.185 -5.649 6.463 128 H4* G 6 H4' G 6 -8.044 -5.018 4.238 129 H3* G 6 H3' G 6 -7.835 -7.706 5.146 130 H1* G 6 H1' G 6 -7.871 -6.053 1.746 131 H8 G 6 H8 G 6 -4.437 -7.238 2.554 132 H1 G 6 H1 G 6 -5.958 -7.206 -3.653 133 1H2 G 6 1H2 G 6 -9.221 -7.755 -2.413 134 2H2 G 6 2H2 G 6 -8.240 -7.512 -3.860 135 1H2* G 6 1H2' G 6 -6.981 -8.535 3.204 136 2H2* G 6 2H2' G 6 -8.605 -8.238 2.483 137 H13 PPZ 1 H13 UNK 1 6.687 5.187 0.473 138 H12 PPZ 1 H12 UNK 1 4.591 5.652 1.731 139 H11 PPZ 1 H11 UNK 1 4.107 4.377 3.808 140 H10 PPZ 1 H10 UNK 1 5.594 2.485 4.496 141 H6 PPZ 1 H6 UNK 1 12.233 1.608 2.172 142 H2 PPZ 1 H2 UNK 1 9.328 -0.312 5.015 143 1H6 PPZ 1 1H6 UNK 1 10.731 3.283 0.407 144 2H6 PPZ 1 2H6 UNK 1 12.496 3.541 0.850 145 1H7 PPZ 1 1H7 UNK 1 10.442 5.253 1.222 146 2H7 PPZ 1 2H7 UNK 1 9.885 4.130 2.427 147 H8 PPZ 1 H8 UNK 1 11.996 4.409 3.453 148 H13 PPZ 2 H13 UNK 1 -7.048 -4.014 -3.136 149 H12 PPZ 2 H12 UNK 1 -4.712 -4.402 -2.351 150 H11 PPZ 2 H11 UNK 1 -4.232 -4.453 0.069 151 H10 PPZ 2 H10 UNK 1 -6.082 -4.182 1.738 152 H6 PPZ 2 H6 UNK 1 -12.871 -5.125 0.098 153 H2 PPZ 2 H2 UNK 1 -10.329 -4.274 3.708 154 1H6 PPZ 2 1H6 UNK 1 -11.310 -4.406 -2.208 155 2H6 PPZ 2 2H6 UNK 1 -12.670 -5.651 -2.194 156 1H7 PPZ 2 1H7 UNK 1 -10.095 -6.054 -2.854 157 2H7 PPZ 2 2H7 UNK 1 -9.748 -5.814 -1.165 158 H8 PPZ 2 H8 UNK 1 -11.235 -7.577 -0.739 Start of MODEL 22 1 1H5* C 1 2H5' C 1 -9.470 -2.178 -10.015 2 2H5* C 1 1H5' C 1 -8.102 -2.467 -8.918 3 H4* C 1 H4' C 1 -10.943 -3.547 -8.649 4 H3* C 1 H3' C 1 -10.153 -1.066 -7.917 5 H1* C 1 H1' C 1 -9.907 -3.925 -5.429 6 1H4 C 1 1H4 C 1 -3.507 -5.185 -4.333 7 2H4 C 1 2H4 C 1 -4.310 -6.696 -3.909 8 H5 C 1 H5 C 1 -4.617 -3.338 -5.427 9 H6 C 1 H6 C 1 -6.736 -2.483 -6.150 10 H5T C 1 H5' C 1 -9.794 -5.104 -10.562 11 1H2* C 1 1H2' C 1 -8.139 -1.915 -6.872 12 2H2* C 1 2H2' C 1 -9.188 -1.591 -5.455 13 1H5* G 2 1H5' G 2 -11.293 1.756 -5.433 14 2H5* G 2 2H5' G 2 -9.956 0.837 -6.167 15 H4* G 2 H4' G 2 -10.289 1.292 -3.169 16 H3* G 2 H3' G 2 -9.485 3.263 -5.007 17 H1* G 2 H1' G 2 -7.433 1.306 -2.698 18 H8 G 2 H8 G 2 -6.178 0.254 -6.223 19 H1 G 2 H1 G 2 -3.350 -2.668 -1.244 20 1H2 G 2 1H2 G 2 -5.706 -0.760 0.589 21 2H2 G 2 2H2 G 2 -4.391 -1.906 0.704 22 2H2* G 2 1H2' G 2 -6.858 3.017 -4.349 23 1H2* G 2 2H2' G 2 -7.530 1.984 -5.667 24 1H5* A 3 2H5' A 3 -9.289 3.251 -0.641 25 2H5* A 3 1H5' A 3 -9.515 4.579 0.509 26 H4* A 3 H4' A 3 -7.719 3.429 1.389 27 H3* A 3 H3' A 3 -7.155 6.035 0.344 28 H1* A 3 H1' A 3 -5.024 3.005 0.940 29 H8 A 3 H8 A 3 -5.197 3.704 -2.900 30 1H6 A 3 1H6 A 3 -0.779 -0.465 -3.538 31 2H6 A 3 2H6 A 3 -1.832 0.736 -4.265 32 H2 A 3 H2 A 3 -1.953 -0.365 0.862 33 1H2* A 3 1H2' A 3 -5.547 5.127 -1.170 34 2H2* A 3 2H2' A 3 -4.513 5.285 0.298 35 1H5* T 4 1H5' T 4 -6.348 3.883 3.976 36 2H5* T 4 2H5' T 4 -5.934 4.310 5.647 37 H4* T 4 H4' T 4 -4.275 2.750 5.016 38 H3* T 4 H3' T 4 -3.511 5.565 5.321 39 1H2* T 4 1H2' T 4 -2.364 5.479 3.298 40 2H2* T 4 2H2' T 4 -1.111 4.601 4.237 41 H1* T 4 H1' T 4 -2.140 2.483 3.734 42 H3 T 4 H3 T 4 0.384 1.861 0.052 43 1H5M T 4 1H5M T 4 -1.762 6.441 -0.995 44 2H5M T 4 2H5M T 4 -3.263 5.520 -1.278 45 3H5M T 4 3H5M T 4 -1.816 5.196 -2.264 46 H6 T 4 H6 T 4 -2.993 5.085 1.263 47 1H5* C 5 2H5' C 5 -1.051 1.754 6.659 48 2H5* C 5 1H5' C 5 -0.723 2.298 8.315 49 H4* C 5 H4' C 5 0.856 0.593 7.806 50 H3* C 5 H3' C 5 1.610 3.001 8.791 51 H1* C 5 H1' C 5 3.459 1.761 5.497 52 1H4 C 5 1H4 C 5 1.122 5.918 0.982 53 2H4 C 5 2H4 C 5 1.975 4.608 0.161 54 H5 C 5 H5 C 5 0.598 5.787 3.420 55 H6 C 5 H6 C 5 1.019 4.497 5.439 56 1H2* C 5 1H2' C 5 2.090 4.070 6.759 57 2H2* C 5 2H2' C 5 3.725 3.394 7.083 58 1H5* G 6 2H5' G 6 5.285 0.957 7.482 59 2H5* G 6 1H5' G 6 6.519 0.917 8.763 60 H4* G 6 H4' G 6 7.556 1.624 6.643 61 H3* G 6 H3' G 6 7.461 3.262 8.976 62 H1* G 6 H1' G 6 7.814 3.834 5.259 63 H8 G 6 H8 G 6 4.486 5.047 6.448 64 H1 G 6 H1 G 6 6.859 8.087 1.375 65 1H2 G 6 1H2 G 6 9.986 7.146 2.748 66 2H2 G 6 2H2 G 6 9.162 7.966 1.417 67 1H2* G 6 1H2' G 6 7.020 5.181 7.834 68 2H2* G 6 2H2' G 6 8.693 5.062 7.170 69 1H5* C 1 2H5' C 1 9.341 7.060 -6.792 70 2H5* C 1 1H5' C 1 8.208 6.315 -5.644 71 H4* C 1 H4' C 1 10.853 7.695 -5.064 72 H3* C 1 H3' C 1 10.483 5.073 -5.490 73 H1* C 1 H1' C 1 9.989 6.299 -1.928 74 1H4 C 1 1H4 C 1 3.532 6.366 -0.564 75 2H4 C 1 2H4 C 1 4.259 7.458 0.619 76 H5 C 1 H5 C 1 4.745 5.476 -2.471 77 H6 C 1 H6 C 1 6.919 5.257 -3.469 78 H5T C 1 H5' C 1 8.921 9.781 -5.653 79 1H2* C 1 1H2' C 1 8.405 5.090 -4.222 80 2H2* C 1 2H2' C 1 9.539 4.238 -3.124 81 1H5* G 2 1H5' G 2 11.916 1.678 -4.763 82 2H5* G 2 2H5' G 2 10.542 2.788 -4.980 83 H4* G 2 H4' G 2 10.805 0.826 -2.659 84 H3* G 2 H3' G 2 10.041 0.282 -5.402 85 H1* G 2 H1' G 2 8.165 0.372 -2.110 86 H8 G 2 H8 G 2 6.654 2.790 -4.743 87 H1 G 2 H1 G 2 3.498 2.566 0.844 88 1H2 G 2 1H2 G 2 5.875 0.012 1.532 89 2H2 G 2 2H2 G 2 4.454 0.845 2.121 90 1H2* G 2 1H2' G 2 7.851 1.012 -5.067 91 2H2* G 2 2H2' G 2 7.654 -0.593 -4.290 92 1H5* A 3 2H5' A 3 7.085 -2.402 -3.286 93 2H5* A 3 1H5' A 3 8.290 -1.589 -2.255 94 H4* A 3 H4' A 3 8.405 -3.714 -0.872 95 H3* A 3 H3' A 3 7.170 -4.963 -2.918 96 H1* A 3 H1' A 3 4.758 -3.409 -0.058 97 H8 A 3 H8 A 3 5.499 -1.821 -3.501 98 1H6 A 3 1H6 A 3 0.961 2.100 -2.314 99 2H6 A 3 2H6 A 3 2.145 1.471 -3.448 100 H2 A 3 H2 A 3 1.668 -0.365 1.439 101 1H2* A 3 1H2' A 3 5.179 -3.754 -2.974 102 2H2* A 3 2H2' A 3 4.691 -4.965 -1.757 103 1H5* T 4 2H5' T 4 5.759 -5.611 1.115 104 2H5* T 4 1H5' T 4 5.279 -7.251 1.608 105 H4* T 4 H4' T 4 3.746 -5.527 2.558 106 H3* T 4 H3' T 4 2.902 -7.760 0.879 107 1H2* T 4 1H2' T 4 1.660 -6.429 -0.512 108 2H2* T 4 2H2' T 4 0.495 -6.297 0.841 109 H1* T 4 H1' T 4 1.457 -4.265 1.591 110 H3 T 4 H3 T 4 -0.401 -1.441 -1.421 111 1H5M T 4 1H5M T 4 1.860 -3.359 -4.950 112 2H5M T 4 2H5M T 4 1.830 -5.065 -4.445 113 3H5M T 4 3H5M T 4 3.285 -4.074 -4.156 114 H6 T 4 H6 T 4 2.632 -5.166 -1.776 115 1H5* C 5 2H5' C 5 0.798 -5.643 4.284 116 2H5* C 5 1H5' C 5 0.215 -6.938 5.347 117 H4* C 5 H4' C 5 -1.011 -4.904 5.800 118 H3* C 5 H3' C 5 -2.195 -7.309 5.499 119 H1* C 5 H1' C 5 -3.581 -4.343 3.275 120 1H4 C 5 1H4 C 5 -1.192 -5.733 -2.738 121 2H4 C 5 2H4 C 5 -1.906 -4.122 -2.764 122 H5 C 5 H5 C 5 -1.014 -7.036 -0.611 123 H6 C 5 H6 C 5 -1.551 -6.998 1.755 124 1H2* C 5 1H2' C 5 -2.596 -7.159 3.178 125 2H2* C 5 2H2' C 5 -4.175 -6.531 3.775 126 1H5* G 6 2H5' G 6 -5.575 -4.493 5.349 127 2H5* G 6 1H5' G 6 -6.902 -4.996 6.424 128 H4* G 6 H4' G 6 -7.802 -4.598 4.173 129 H3* G 6 H3' G 6 -7.826 -7.175 5.402 130 H1* G 6 H1' G 6 -7.959 -5.821 1.891 131 H8 G 6 H8 G 6 -4.695 -7.527 2.479 132 H1 G 6 H1 G 6 -6.790 -7.478 -3.550 133 1H2 G 6 1H2 G 6 -9.967 -7.392 -1.995 134 2H2 G 6 2H2 G 6 -9.105 -7.362 -3.541 135 1H2* G 6 1H2' G 6 -7.335 -8.299 3.486 136 2H2* G 6 2H2' G 6 -8.957 -7.801 2.876 137 H13 PPZ 1 H13 UNK 1 6.907 5.128 0.148 138 H12 PPZ 1 H12 UNK 1 4.624 5.377 1.109 139 H11 PPZ 1 H11 UNK 1 4.023 4.139 3.168 140 H10 PPZ 1 H10 UNK 1 5.660 2.559 4.215 141 H6 PPZ 1 H6 UNK 1 12.609 2.661 2.947 142 H2 PPZ 1 H2 UNK 1 9.634 0.387 5.427 143 1H6 PPZ 1 1H6 UNK 1 11.164 3.914 0.813 144 2H6 PPZ 1 2H6 UNK 1 12.778 4.499 1.480 145 1H7 PPZ 1 1H7 UNK 1 10.440 5.834 1.357 146 2H7 PPZ 1 2H7 UNK 1 9.910 4.764 2.624 147 H8 PPZ 1 H8 UNK 1 11.759 5.537 3.859 148 H13 PPZ 2 H13 UNK 1 -7.091 -4.132 -3.105 149 H12 PPZ 2 H12 UNK 1 -4.822 -4.933 -2.454 150 H11 PPZ 2 H11 UNK 1 -4.210 -5.047 -0.062 151 H10 PPZ 2 H10 UNK 1 -5.825 -4.292 1.698 152 H6 PPZ 2 H6 UNK 1 -12.751 -3.897 0.630 153 H2 PPZ 2 H2 UNK 1 -9.797 -3.215 3.939 154 1H6 PPZ 2 1H6 UNK 1 -12.877 -4.643 -1.602 155 2H6 PPZ 2 2H6 UNK 1 -11.329 -3.677 -1.854 156 1H7 PPZ 2 1H7 UNK 1 -9.920 -5.248 -0.874 157 2H7 PPZ 2 2H7 UNK 1 -10.540 -5.591 -2.466 158 H8 PPZ 2 H8 UNK 1 -11.542 -6.675 -0.034
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