REMARK Name = BDB013816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 9.505 -0.288 -2.297 0.00 0.00 +0.237 C ATOM 2 N UNK A 3 8.154 -0.507 -2.462 0.00 0.00 -0.286 N ATOM 3 C UNK A 3 7.049 -0.040 -1.621 0.00 0.00 +0.186 C ATOM 4 C UNK A 3 6.724 -0.825 -0.326 0.00 0.00 +0.236 C ATOM 5 N UNK A 4 6.974 -2.136 -0.093 0.00 0.00 -0.302 N ATOM 6 H UNK A 4 6.670 -2.381 0.839 0.00 0.00 +0.150 HD ATOM 7 C UNK A 4 7.497 -3.238 -0.913 0.00 0.00 +0.163 C ATOM 8 C UNK A 4 6.340 -4.005 -1.599 0.00 0.00 +0.234 C ATOM 9 N UNK A 5 5.239 -4.447 -0.935 0.00 0.00 -0.301 N ATOM 10 H UNK A 5 4.642 -5.012 -1.541 0.00 0.00 +0.150 HD ATOM 11 C UNK A 5 4.849 -4.464 0.481 0.00 0.00 +0.186 C ATOM 12 C UNK A 5 3.924 -3.306 0.891 0.00 0.00 +0.069 C ATOM 13 C UNK A 5 2.461 -3.380 0.524 0.00 0.00 -0.045 A ATOM 14 C UNK A 5 2.038 -3.610 -0.792 0.00 0.00 +0.007 A ATOM 15 C UNK A 5 0.683 -3.545 -1.131 0.00 0.00 +0.046 A ATOM 16 C UNK A 5 -0.252 -3.220 -0.156 0.00 0.00 +0.121 A ATOM 17 O UNK A 5 -1.568 -3.090 -0.502 0.00 0.00 -0.486 OA ATOM 18 C UNK A 5 -1.874 -1.716 -0.818 0.00 0.00 +0.287 C ATOM 19 C UNK A 5 -2.612 -1.041 0.283 0.00 0.00 +0.120 A ATOM 20 N UNK A 5 -2.334 0.250 0.669 0.00 0.00 -0.131 NA ATOM 21 N UNK A 5 -3.190 0.591 1.623 0.00 0.00 -0.065 NA ATOM 22 N UNK A 5 -3.997 -0.469 1.846 0.00 0.00 -0.246 N ATOM 23 C UNK A 5 -5.121 -0.323 2.749 0.00 0.00 +0.140 C ATOM 24 C UNK A 5 -6.526 -0.485 2.123 0.00 0.00 +0.186 C ATOM 25 C UNK A 5 -6.507 -0.383 0.582 0.00 0.00 +0.236 C ATOM 26 N UNK A 5 -6.379 0.832 -0.019 0.00 0.00 -0.302 N ATOM 27 H UNK A 5 -6.367 0.777 -1.036 0.00 0.00 +0.150 HD ATOM 28 C UNK A 5 -6.279 2.198 0.519 0.00 0.00 +0.163 C ATOM 29 C UNK A 5 -5.697 3.078 -0.609 0.00 0.00 +0.234 C ATOM 30 N UNK A 5 -5.046 4.244 -0.348 0.00 0.00 -0.302 N ATOM 31 H UNK A 5 -4.804 4.730 -1.208 0.00 0.00 +0.150 HD ATOM 32 C UNK A 5 -4.523 4.796 0.907 0.00 0.00 +0.165 C ATOM 33 C UNK A 5 -3.249 5.632 0.649 0.00 0.00 +0.067 C ATOM 34 C UNK A 5 -2.051 4.815 0.232 0.00 0.00 -0.045 A ATOM 35 C UNK A 5 -1.447 5.020 -1.014 0.00 0.00 +0.007 A ATOM 36 C UNK A 5 -0.331 4.269 -1.386 0.00 0.00 +0.046 A ATOM 37 C UNK A 5 0.183 3.290 -0.541 0.00 0.00 +0.121 A ATOM 38 O UNK A 5 1.278 2.629 -1.017 0.00 0.00 -0.486 OA ATOM 39 C UNK A 5 1.536 1.339 -0.446 0.00 0.00 +0.287 C ATOM 40 C UNK A 5 2.674 0.679 -1.134 0.00 0.00 +0.120 A ATOM 41 N UNK A 5 2.587 -0.612 -1.573 0.00 0.00 -0.131 NA ATOM 42 N UNK A 5 3.748 -0.950 -2.113 0.00 0.00 -0.065 NA ATOM 43 N UNK A 5 4.556 0.115 -2.035 0.00 0.00 -0.246 N ATOM 44 C UNK A 5 3.930 1.164 -1.432 0.00 0.00 +0.137 A ATOM 45 C UNK A 5 -0.402 3.093 0.711 0.00 0.00 +0.046 A ATOM 46 C UNK A 5 -1.514 3.849 1.090 0.00 0.00 +0.007 A ATOM 47 O UNK A 5 -5.826 2.754 -1.793 0.00 0.00 -0.274 OA ATOM 48 O UNK A 5 -6.588 -1.388 -0.124 0.00 0.00 -0.274 OA ATOM 49 N UNK A 5 -6.998 -1.797 2.609 0.00 0.00 -0.286 N ATOM 50 C UNK A 5 -8.215 -2.411 2.392 0.00 0.00 +0.237 C ATOM 51 O UNK A 5 -8.394 -3.582 2.749 0.00 0.00 -0.274 OA ATOM 52 C UNK A 5 -5.987 -2.467 3.404 0.00 0.00 +0.111 C ATOM 53 C UNK A 5 -5.086 -1.349 3.888 0.00 0.00 +0.048 C ATOM 54 C UNK A 5 -3.653 -1.517 1.056 0.00 0.00 +0.137 A ATOM 55 C UNK A 5 0.137 -3.029 1.165 0.00 0.00 +0.046 A ATOM 56 C UNK A 5 1.491 -3.104 1.502 0.00 0.00 +0.007 A ATOM 57 O UNK A 4 6.435 -4.316 -2.792 0.00 0.00 -0.274 OA ATOM 58 O UNK A 3 6.113 -0.235 0.575 0.00 0.00 -0.274 OA ATOM 59 C UNK A 5 5.874 0.092 -2.604 0.00 0.00 +0.140 C ATOM 60 C UNK A 5 6.151 -1.005 -3.634 0.00 0.00 +0.048 C ATOM 61 C UNK A 5 7.665 -1.006 -3.743 0.00 0.00 +0.111 C ATOM 62 O UNK A 2 10.319 -0.756 -3.102 0.00 0.00 -0.274 OA ENDROOT BRANCH 32 63 ATOM 63 C UNK A 5 -5.541 5.715 1.613 0.00 0.00 +0.252 C ATOM 64 N UNK A 5 -5.181 6.103 2.915 0.00 0.00 -0.188 N ATOM 65 H UNK A 5 -4.336 5.761 3.361 0.00 0.00 +0.176 HD ATOM 66 O UNK A 5 -6.579 6.087 1.088 0.00 0.00 -0.272 OA BRANCH 64 67 ATOM 67 S UNK A 5 -6.215 6.778 4.030 0.00 0.00 +0.048 S ATOM 68 O UNK A 5 -5.341 7.510 4.927 0.00 0.00 -0.155 OA ATOM 69 O UNK A 5 -7.015 5.678 4.526 0.00 0.00 -0.155 OA BRANCH 67 70 ATOM 70 C UNK A 5 -7.356 7.938 3.257 0.00 0.00 +0.151 C ATOM 71 C UNK A 5 -6.732 8.852 2.224 0.00 0.00 +0.030 C ATOM 72 C UNK A 5 -7.153 9.401 3.561 0.00 0.00 +0.030 C ENDBRANCH 67 70 ENDBRANCH 64 67 ENDBRANCH 32 63 BRANCH 11 73 ATOM 73 C UNK A 5 4.221 -5.831 0.803 0.00 0.00 +0.326 C ATOM 74 O UNK A 5 3.926 -6.665 -0.042 0.00 0.00 -0.249 OA BRANCH 73 75 ATOM 75 O UNK A 5 4.035 -6.061 2.123 0.00 0.00 -0.479 OA ATOM 76 H UNK A 5 4.288 -5.348 2.740 0.00 0.00 +0.295 HD ENDBRANCH 73 75 ENDBRANCH 11 73 BRANCH 50 77 ATOM 77 C UNK A 5 -9.360 -1.637 1.688 0.00 0.00 +0.164 C BRANCH 77 78 ATOM 78 C UNK A 5 -10.501 -1.213 2.673 0.00 0.00 -0.011 C ATOM 79 C UNK A 5 -9.930 -0.371 3.828 0.00 0.00 +0.013 C ATOM 80 C UNK A 5 -11.538 -0.342 1.933 0.00 0.00 +0.013 C ATOM 81 C UNK A 5 -11.247 -2.426 3.272 0.00 0.00 +0.013 C ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 N UNK A 5 -9.817 -2.545 0.634 0.00 0.00 -0.302 N ATOM 83 H UNK A 5 -9.657 -3.537 0.794 0.00 0.00 +0.150 HD ATOM 84 C UNK A 5 -10.173 -2.111 -0.621 0.00 0.00 +0.230 C ATOM 85 O UNK A 5 -10.288 -0.922 -0.899 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 C UNK A 5 -10.413 -3.239 -1.644 0.00 0.00 +0.137 C ATOM 87 C UNK A 5 -9.067 -3.630 -2.252 0.00 0.00 +0.034 C BRANCH 86 88 ATOM 88 N UNK A 5 -11.316 -2.783 -2.724 0.00 0.00 -0.309 NA ATOM 89 H UNK A 5 -11.013 -1.840 -2.986 0.00 0.00 +0.122 HD ATOM 90 C UNK A 5 -12.700 -2.715 -2.268 0.00 0.00 +0.101 C ENDBRANCH 86 88 ENDBRANCH 84 86 ENDBRANCH 77 82 ENDBRANCH 50 77 BRANCH 28 91 ATOM 91 C UNK A 5 -7.624 2.745 1.041 0.00 0.00 +0.067 C BRANCH 91 92 ATOM 92 C UNK A 5 -8.681 3.105 0.025 0.00 0.00 -0.045 A ATOM 93 C UNK A 5 -9.215 4.404 -0.004 0.00 0.00 +0.012 A ATOM 94 C UNK A 5 -10.224 4.765 -0.912 0.00 0.00 -0.018 A ATOM 95 C UNK A 5 -10.725 3.799 -1.811 0.00 0.00 -0.018 A ATOM 96 C UNK A 5 -11.739 4.158 -2.714 0.00 0.00 +0.008 A ATOM 97 C UNK A 5 -12.256 5.454 -2.726 0.00 0.00 +0.001 A ATOM 98 C UNK A 5 -11.765 6.407 -1.837 0.00 0.00 +0.001 A ATOM 99 C UNK A 5 -10.199 2.502 -1.775 0.00 0.00 +0.009 A ATOM 100 C UNK A 5 -10.755 6.065 -0.937 0.00 0.00 +0.008 A ATOM 101 C UNK A 5 -9.192 2.159 -0.867 0.00 0.00 +0.004 A ENDBRANCH 91 92 ENDBRANCH 28 91 BRANCH 7 102 ATOM 102 C UNK A 4 8.354 -4.194 -0.050 0.00 0.00 +0.067 C BRANCH 102 103 ATOM 103 C UNK A 4 9.552 -4.842 -0.717 0.00 0.00 -0.045 A ATOM 104 C UNK A 4 10.744 -4.987 0.016 0.00 0.00 +0.012 A ATOM 105 C UNK A 4 11.871 -5.641 -0.516 0.00 0.00 -0.018 A ATOM 106 C UNK A 4 11.805 -6.173 -1.819 0.00 0.00 -0.018 A ATOM 107 C UNK A 4 12.923 -6.836 -2.352 0.00 0.00 +0.008 A ATOM 108 C UNK A 4 14.089 -6.982 -1.601 0.00 0.00 +0.001 A ATOM 109 C UNK A 4 14.163 -6.444 -0.319 0.00 0.00 +0.001 A ATOM 110 C UNK A 4 10.614 -6.041 -2.550 0.00 0.00 +0.009 A ATOM 111 C UNK A 4 13.059 -5.782 0.222 0.00 0.00 +0.008 A ATOM 112 C UNK A 4 9.500 -5.392 -2.002 0.00 0.00 +0.004 A ENDBRANCH 102 103 ENDBRANCH 7 102 BRANCH 1 113 ATOM 113 C UNK A 2 10.007 0.588 -1.120 0.00 0.00 +0.164 C BRANCH 113 114 ATOM 114 C UNK A 2 10.327 2.071 -1.536 0.00 0.00 -0.011 C ATOM 115 C UNK A 2 9.071 2.813 -2.025 0.00 0.00 +0.013 C ATOM 116 C UNK A 2 11.387 2.147 -2.656 0.00 0.00 +0.013 C ATOM 117 C UNK A 2 10.872 2.850 -0.317 0.00 0.00 +0.013 C ENDBRANCH 113 114 BRANCH 113 119 ATOM 118 C ALA A 1 11.482 -0.298 0.694 0.00 0.00 +0.230 C ATOM 119 N UNK A 2 11.222 -0.073 -0.635 0.00 0.00 -0.302 N ATOM 120 H UNK A 2 11.870 -0.408 -1.343 0.00 0.00 +0.150 HD ATOM 121 O ALA A 1 10.643 -0.130 1.577 0.00 0.00 -0.274 OA BRANCH 118 122 ATOM 122 CA ALA A 1 12.938 -0.740 0.975 0.00 0.00 +0.137 C ATOM 123 CB ALA A 1 13.064 -2.239 0.767 0.00 0.00 +0.034 C BRANCH 122 125 ATOM 124 C ACE A 0 13.521 1.036 2.527 0.00 0.00 +0.101 C ATOM 125 N ALA A 1 13.337 -0.404 2.357 0.00 0.00 -0.309 NA ATOM 126 H ALA A 1 12.570 -0.686 2.976 0.00 0.00 +0.122 HD ENDBRANCH 122 125 ENDBRANCH 118 122 ENDBRANCH 113 119 ENDBRANCH 1 113 TORSDOF 19