REMARK Name = BDB013814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -9.986 2.178 -2.207 0.00 0.00 +0.237 C ATOM 2 N UNK A 3 -8.647 1.836 -2.280 0.00 0.00 -0.286 N ATOM 3 C UNK A 3 -7.880 0.856 -1.470 0.00 0.00 +0.186 C ATOM 4 C UNK A 3 -7.895 1.135 0.038 0.00 0.00 +0.236 C ATOM 5 N UNK A 4 -7.809 0.147 0.972 0.00 0.00 -0.302 N ATOM 6 H UNK A 4 -7.931 0.570 1.890 0.00 0.00 +0.150 HD ATOM 7 C UNK A 4 -7.966 -1.340 1.005 0.00 0.00 +0.163 C ATOM 8 C UNK A 4 -6.626 -2.095 0.873 0.00 0.00 +0.234 C ATOM 9 N UNK A 5 -5.593 -1.352 0.344 0.00 0.00 -0.301 N ATOM 10 H UNK A 5 -5.624 -0.382 0.652 0.00 0.00 +0.150 HD ATOM 11 C UNK A 5 -4.237 -1.916 0.294 0.00 0.00 +0.186 C ATOM 12 C UNK A 5 -3.595 -1.615 -1.062 0.00 0.00 +0.069 C ATOM 13 C UNK A 5 -2.314 -2.377 -1.286 0.00 0.00 -0.045 A ATOM 14 C UNK A 5 -2.294 -3.782 -1.306 0.00 0.00 +0.007 A ATOM 15 C UNK A 5 -1.086 -4.468 -1.438 0.00 0.00 +0.046 A ATOM 16 C UNK A 5 0.101 -3.750 -1.566 0.00 0.00 +0.121 A ATOM 17 O UNK A 5 1.324 -4.349 -1.644 0.00 0.00 -0.486 OA ATOM 18 C UNK A 5 1.601 -5.155 -0.487 0.00 0.00 +0.287 C ATOM 19 C UNK A 5 2.966 -4.896 0.041 0.00 0.00 +0.120 A ATOM 20 N UNK A 5 3.912 -5.886 0.049 0.00 0.00 -0.131 NA ATOM 21 N UNK A 5 5.009 -5.404 0.610 0.00 0.00 -0.065 NA ATOM 22 N UNK A 5 4.770 -4.122 0.945 0.00 0.00 -0.246 N ATOM 23 C UNK A 5 5.788 -3.417 1.665 0.00 0.00 +0.140 C ATOM 24 C UNK A 5 6.929 -2.791 0.847 0.00 0.00 +0.186 C ATOM 25 C UNK A 5 6.422 -2.019 -0.400 0.00 0.00 +0.236 C ATOM 26 N UNK A 5 6.435 -0.680 -0.593 0.00 0.00 -0.302 N ATOM 27 H UNK A 5 6.089 -0.487 -1.525 0.00 0.00 +0.150 HD ATOM 28 C UNK A 5 6.755 0.501 0.233 0.00 0.00 +0.163 C ATOM 29 C UNK A 5 5.497 0.990 0.991 0.00 0.00 +0.234 C ATOM 30 N UNK A 5 4.295 1.194 0.389 0.00 0.00 -0.302 N ATOM 31 H UNK A 5 3.655 1.646 1.040 0.00 0.00 +0.150 HD ATOM 32 C UNK A 5 3.919 1.362 -1.023 0.00 0.00 +0.165 C ATOM 33 C UNK A 5 2.623 0.602 -1.344 0.00 0.00 +0.067 C ATOM 34 C UNK A 5 1.364 1.168 -0.728 0.00 0.00 -0.045 A ATOM 35 C UNK A 5 0.945 0.778 0.548 0.00 0.00 +0.007 A ATOM 36 C UNK A 5 -0.238 1.293 1.087 0.00 0.00 +0.046 A ATOM 37 C UNK A 5 -1.018 2.206 0.374 0.00 0.00 +0.121 A ATOM 38 O UNK A 5 -2.145 2.618 1.025 0.00 0.00 -0.486 OA ATOM 39 C UNK A 5 -2.999 3.582 0.395 0.00 0.00 +0.287 C ATOM 40 C UNK A 5 -3.938 2.981 -0.590 0.00 0.00 +0.120 A ATOM 41 N UNK A 5 -3.855 3.282 -1.919 0.00 0.00 -0.131 NA ATOM 42 N UNK A 5 -4.781 2.582 -2.555 0.00 0.00 -0.065 NA ATOM 43 N UNK A 5 -5.493 1.876 -1.644 0.00 0.00 -0.246 N ATOM 44 C UNK A 5 -4.971 2.084 -0.401 0.00 0.00 +0.137 A ATOM 45 C UNK A 5 -0.602 2.599 -0.894 0.00 0.00 +0.046 A ATOM 46 C UNK A 5 0.576 2.081 -1.444 0.00 0.00 +0.007 A ATOM 47 O UNK A 5 5.552 1.245 2.199 0.00 0.00 -0.274 OA ATOM 48 O UNK A 5 5.915 -2.650 -1.335 0.00 0.00 -0.274 OA ATOM 49 N UNK A 5 7.644 -2.021 1.871 0.00 0.00 -0.286 N ATOM 50 C UNK A 5 9.004 -1.824 2.003 0.00 0.00 +0.237 C ATOM 51 O UNK A 5 9.447 -1.117 2.915 0.00 0.00 -0.274 OA ATOM 52 C UNK A 5 6.760 -1.728 3.002 0.00 0.00 +0.111 C ATOM 53 C UNK A 5 5.388 -2.271 2.594 0.00 0.00 +0.048 C ATOM 54 C UNK A 5 3.494 -3.765 0.634 0.00 0.00 +0.137 A ATOM 55 C UNK A 5 0.079 -2.363 -1.639 0.00 0.00 +0.046 A ATOM 56 C UNK A 5 -1.122 -1.673 -1.486 0.00 0.00 +0.007 A ATOM 57 O UNK A 4 -6.488 -3.290 1.127 0.00 0.00 -0.274 OA ATOM 58 O UNK A 3 -7.949 2.291 0.463 0.00 0.00 -0.274 OA ATOM 59 C UNK A 5 -6.460 0.883 -2.108 0.00 0.00 +0.140 C ATOM 60 C UNK A 5 -6.849 1.120 -3.583 0.00 0.00 +0.048 C ATOM 61 C UNK A 5 -7.900 2.215 -3.467 0.00 0.00 +0.111 C ATOM 62 O UNK A 2 -10.436 3.103 -2.889 0.00 0.00 -0.274 OA ENDROOT BRANCH 32 63 ATOM 63 C UNK A 5 3.792 2.856 -1.395 0.00 0.00 +0.253 C ATOM 64 N UNK A 5 3.738 3.115 -2.773 0.00 0.00 -0.183 N ATOM 65 H UNK A 5 3.933 2.411 -3.474 0.00 0.00 +0.177 HD ATOM 66 O UNK A 5 3.773 3.743 -0.551 0.00 0.00 -0.272 OA BRANCH 64 67 ATOM 67 S UNK A 5 3.688 4.650 -3.426 0.00 0.00 +0.092 S ATOM 68 O UNK A 5 3.934 4.468 -4.842 0.00 0.00 -0.148 OA ATOM 69 O UNK A 5 2.472 5.288 -2.969 0.00 0.00 -0.148 OA BRANCH 67 70 ATOM 70 C UNK A 5 5.102 5.471 -2.712 0.00 0.00 +0.197 A ATOM 71 N UNK A 5 6.254 4.741 -2.777 0.00 0.00 -0.235 NA ATOM 72 C UNK A 5 7.330 5.318 -2.201 0.00 0.00 +0.113 A ATOM 73 C UNK A 5 7.301 6.549 -1.557 0.00 0.00 +0.020 A ATOM 74 C UNK A 5 6.096 7.249 -1.505 0.00 0.00 +0.005 A ATOM 75 C UNK A 5 4.963 6.705 -2.094 0.00 0.00 +0.049 A ENDBRANCH 67 70 ENDBRANCH 64 67 ENDBRANCH 32 63 BRANCH 11 76 ATOM 76 C UNK A 5 -3.446 -1.277 1.442 0.00 0.00 +0.326 C ATOM 77 O UNK A 5 -3.678 -0.153 1.866 0.00 0.00 -0.249 OA BRANCH 76 78 ATOM 78 O UNK A 5 -2.451 -2.044 1.938 0.00 0.00 -0.479 OA ATOM 79 H UNK A 5 -2.339 -2.902 1.486 0.00 0.00 +0.295 HD ENDBRANCH 76 78 ENDBRANCH 11 76 BRANCH 50 80 ATOM 80 C UNK A 5 9.989 -2.527 1.029 0.00 0.00 +0.164 C BRANCH 80 81 ATOM 81 C UNK A 5 10.564 -3.874 1.610 0.00 0.00 -0.011 C ATOM 82 C UNK A 5 11.331 -3.652 2.934 0.00 0.00 +0.013 C ATOM 83 C UNK A 5 9.454 -4.908 1.881 0.00 0.00 +0.013 C ATOM 84 C UNK A 5 11.543 -4.522 0.603 0.00 0.00 +0.013 C ENDBRANCH 80 81 BRANCH 80 85 ATOM 85 N UNK A 5 11.063 -1.552 0.804 0.00 0.00 -0.302 N ATOM 86 H UNK A 5 11.383 -1.051 1.625 0.00 0.00 +0.150 HD ATOM 87 C UNK A 5 11.725 -1.422 -0.399 0.00 0.00 +0.230 C ATOM 88 O UNK A 5 11.332 -1.993 -1.417 0.00 0.00 -0.274 OA BRANCH 87 89 ATOM 89 C UNK A 5 13.047 -0.613 -0.341 0.00 0.00 +0.137 C ATOM 90 C UNK A 5 12.913 0.744 0.343 0.00 0.00 +0.034 C BRANCH 89 91 ATOM 91 N UNK A 5 13.671 -0.527 -1.686 0.00 0.00 -0.309 NA ATOM 92 H UNK A 5 13.601 -1.460 -2.103 0.00 0.00 +0.122 HD ATOM 93 C UNK A 5 13.011 0.406 -2.591 0.00 0.00 +0.101 C ENDBRANCH 89 91 ENDBRANCH 87 89 ENDBRANCH 80 85 ENDBRANCH 50 80 BRANCH 28 94 ATOM 94 C UNK A 5 7.341 1.621 -0.648 0.00 0.00 +0.067 C BRANCH 94 95 ATOM 95 C UNK A 5 8.133 2.676 0.085 0.00 0.00 -0.045 A ATOM 96 C UNK A 5 7.507 3.634 0.897 0.00 0.00 +0.012 A ATOM 97 C UNK A 5 8.245 4.659 1.520 0.00 0.00 -0.018 A ATOM 98 C UNK A 5 9.640 4.727 1.322 0.00 0.00 -0.018 A ATOM 99 C UNK A 5 10.373 5.759 1.931 0.00 0.00 +0.008 A ATOM 100 C UNK A 5 9.733 6.716 2.720 0.00 0.00 +0.001 A ATOM 101 C UNK A 5 8.357 6.646 2.919 0.00 0.00 +0.001 A ATOM 102 C UNK A 5 10.265 3.759 0.522 0.00 0.00 +0.009 A ATOM 103 C UNK A 5 7.616 5.624 2.323 0.00 0.00 +0.008 A ATOM 104 C UNK A 5 9.520 2.747 -0.088 0.00 0.00 +0.004 A ENDBRANCH 94 95 ENDBRANCH 28 94 BRANCH 7 105 ATOM 105 C UNK A 4 -9.005 -1.927 0.039 0.00 0.00 +0.067 C BRANCH 105 106 ATOM 106 C UNK A 4 -9.596 -3.245 0.486 0.00 0.00 -0.045 A ATOM 107 C UNK A 4 -9.103 -4.460 -0.015 0.00 0.00 +0.012 A ATOM 108 C UNK A 4 -9.634 -5.691 0.403 0.00 0.00 -0.018 A ATOM 109 C UNK A 4 -10.694 -5.707 1.335 0.00 0.00 -0.018 A ATOM 110 C UNK A 4 -11.226 -6.941 1.747 0.00 0.00 +0.008 A ATOM 111 C UNK A 4 -10.718 -8.141 1.244 0.00 0.00 +0.001 A ATOM 112 C UNK A 4 -9.670 -8.124 0.330 0.00 0.00 +0.001 A ATOM 113 C UNK A 4 -11.189 -4.489 1.831 0.00 0.00 +0.009 A ATOM 114 C UNK A 4 -9.132 -6.908 -0.091 0.00 0.00 +0.008 A ATOM 115 C UNK A 4 -10.643 -3.271 1.415 0.00 0.00 +0.004 A ENDBRANCH 105 106 ENDBRANCH 7 105 BRANCH 1 116 ATOM 116 C UNK A 2 -10.902 1.413 -1.226 0.00 0.00 +0.164 C BRANCH 116 117 ATOM 117 C UNK A 2 -12.125 0.731 -1.920 0.00 0.00 -0.011 C ATOM 118 C UNK A 2 -12.832 -0.217 -0.923 0.00 0.00 +0.013 C ATOM 119 C UNK A 2 -13.174 1.743 -2.426 0.00 0.00 +0.013 C ATOM 120 C UNK A 2 -11.641 -0.123 -3.112 0.00 0.00 +0.013 C ENDBRANCH 116 117 BRANCH 116 122 ATOM 121 C ALA A 1 -11.213 1.983 1.173 0.00 0.00 +0.230 C ATOM 122 N UNK A 2 -11.287 2.330 -0.164 0.00 0.00 -0.302 N ATOM 123 H UNK A 2 -11.524 3.279 -0.435 0.00 0.00 +0.150 HD ATOM 124 O ALA A 1 -10.842 0.863 1.524 0.00 0.00 -0.274 OA BRANCH 121 125 ATOM 125 CA ALA A 1 -11.657 3.114 2.139 0.00 0.00 +0.137 C ATOM 126 CB ALA A 1 -10.712 4.313 2.074 0.00 0.00 +0.034 C BRANCH 125 128 ATOM 127 C ACE A 0 -10.689 2.288 4.255 0.00 0.00 +0.101 C ATOM 128 N ALA A 1 -11.899 2.622 3.514 0.00 0.00 -0.309 NA ATOM 129 H ALA A 1 -12.407 3.333 4.036 0.00 0.00 +0.122 HD ENDBRANCH 125 128 ENDBRANCH 121 125 ENDBRANCH 116 122 ENDBRANCH 1 116 TORSDOF 19