REMARK Name = BDB062993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.719 0.168 -0.477 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.637 -0.746 0.470 0.00 0.00 +0.231 C ATOM 3 N LIG 1 1.628 0.221 0.493 0.00 0.00 -0.303 N ATOM 4 H LIG 1 1.906 0.535 1.417 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.493 -1.547 -0.453 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.248 -0.734 1.721 0.00 0.00 +0.200 C BRANCH 6 8 ATOM 7 C LIG 1 -2.483 -1.401 0.969 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.301 -1.725 1.614 0.00 0.00 -0.305 N ATOM 9 H LIG 1 -1.000 -2.691 1.584 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.757 -0.253 0.628 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 -5.676 -1.669 0.953 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -4.691 -2.192 0.146 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -3.412 -2.614 0.718 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -2.824 -3.560 -0.335 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -3.413 -3.032 -1.639 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -4.824 -2.634 -1.232 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -5.547 -1.644 2.182 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 -6.938 -1.078 0.287 0.00 0.00 +0.162 C BRANCH 18 20 ATOM 19 C LIG 1 -9.343 -1.372 0.868 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -8.029 -1.261 1.248 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -7.783 -1.104 2.222 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -9.691 -1.530 -0.303 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -10.363 -1.304 2.032 0.00 0.00 +0.161 C BRANCH 23 25 ATOM 24 C LIG 1 -12.094 0.171 1.091 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -11.692 -1.103 1.450 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -12.009 -1.854 0.855 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -11.487 1.181 1.450 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -13.348 0.234 0.181 0.00 0.00 +0.159 C BRANCH 28 30 ATOM 29 C LIG 1 -14.593 2.200 1.017 0.00 0.00 +0.236 C ATOM 30 N LIG 1 -13.742 1.642 0.087 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -13.046 2.258 -0.327 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 -15.240 1.528 1.823 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 CA LIG 1 -14.724 3.732 0.947 0.00 0.00 +0.184 C BRANCH 33 36 ATOM 34 C LIG 1 -17.525 5.593 2.761 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -16.330 5.406 1.863 0.00 0.00 +0.211 C ATOM 36 N LIG 1 -15.845 4.127 1.808 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -16.327 3.371 2.287 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -15.825 6.335 1.240 0.00 0.00 -0.276 OA ENDBRANCH 33 36 BRANCH 33 39 ATOM 39 C LIG 1 -13.414 4.431 1.346 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 O LIG 1 -13.270 5.674 0.657 0.00 0.00 -0.393 OA ATOM 41 H LIG 1 -14.096 6.185 0.826 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 29 33 ENDBRANCH 28 30 BRANCH 28 42 ATOM 42 C LIG 1 -13.053 -0.307 -1.226 0.00 0.00 +0.033 C BRANCH 42 43 ATOM 43 C LIG 1 -13.608 -1.721 -1.444 0.00 0.00 +0.023 C BRANCH 43 44 ATOM 44 C LIG 1 -13.297 -2.266 -2.839 0.00 0.00 +0.115 C BRANCH 44 45 ATOM 45 N LIG 1 -13.950 -1.474 -3.869 0.00 0.00 -0.356 N ATOM 46 H LIG 1 -13.293 -0.973 -4.455 0.00 0.00 +0.162 HD BRANCH 45 47 ATOM 47 C LIG 1 -15.113 -1.798 -4.474 0.00 0.00 +0.188 C ATOM 48 N LIG 1 -15.443 -1.404 -5.650 0.00 0.00 -0.269 NA ATOM 49 H LIG 1 -14.694 -0.829 -6.039 0.00 0.00 +0.190 HD BRANCH 47 50 ATOM 50 N LIG 1 -15.974 -2.564 -3.781 0.00 0.00 -0.370 N ATOM 51 H LIG 1 -16.152 -2.204 -2.853 0.00 0.00 +0.159 HD ATOM 52 H LIG 1 -16.846 -2.621 -4.299 0.00 0.00 +0.159 HD ENDBRANCH 47 50 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 28 42 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 53 ATOM 53 C LIG 1 -10.290 -2.559 2.928 0.00 0.00 +0.012 C ATOM 54 C LIG 1 -10.634 -3.857 2.190 0.00 0.00 +0.009 C ATOM 55 C LIG 1 -11.193 -2.403 4.156 0.00 0.00 +0.009 C ENDBRANCH 23 53 ENDBRANCH 19 23 ENDBRANCH 18 20 BRANCH 18 56 ATOM 56 C LIG 1 -6.812 0.426 -0.071 0.00 0.00 +0.012 C ATOM 57 C LIG 1 -6.336 1.290 1.103 0.00 0.00 +0.009 C ATOM 58 C LIG 1 -5.929 0.688 -1.290 0.00 0.00 +0.009 C ENDBRANCH 18 56 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 59 ATOM 59 C LIG 1 3.830 -0.728 0.123 0.00 0.00 +0.234 C ATOM 60 N LIG 1 4.862 -1.026 -0.740 0.00 0.00 -0.302 N ATOM 61 H LIG 1 4.985 -0.436 -1.553 0.00 0.00 +0.150 HD ATOM 62 O LIG 1 3.793 -1.138 1.285 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 6.061 -1.705 -0.249 0.00 0.00 +0.163 C BRANCH 63 64 ATOM 64 C LIG 1 6.959 -0.662 0.453 0.00 0.00 +0.234 C ATOM 65 N LIG 1 7.994 -1.199 1.194 0.00 0.00 -0.302 N ATOM 66 H LIG 1 8.305 -2.138 0.960 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 6.780 0.553 0.354 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C LIG 1 9.044 -0.328 1.714 0.00 0.00 +0.169 C BRANCH 68 69 ATOM 69 C LIG 1 10.000 0.068 0.567 0.00 0.00 +0.234 C ATOM 70 N LIG 1 10.730 1.209 0.813 0.00 0.00 -0.302 N ATOM 71 H LIG 1 10.849 1.517 1.775 0.00 0.00 +0.150 HD ATOM 72 O LIG 1 10.104 -0.583 -0.471 0.00 0.00 -0.274 OA BRANCH 70 73 ATOM 73 C LIG 1 11.762 1.667 -0.109 0.00 0.00 +0.169 C BRANCH 73 74 ATOM 74 C LIG 1 13.077 0.910 0.166 0.00 0.00 +0.234 C ATOM 75 N LIG 1 13.967 0.918 -0.891 0.00 0.00 -0.303 N ATOM 76 H LIG 1 13.850 1.644 -1.587 0.00 0.00 +0.149 HD ATOM 77 O LIG 1 13.320 0.371 1.244 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 15.344 0.468 -0.697 0.00 0.00 +0.156 C ATOM 79 C LIG 1 15.913 -0.064 -2.006 0.00 0.00 +0.038 C BRANCH 78 80 ATOM 80 C LIG 1 16.168 1.671 -0.195 0.00 0.00 +0.234 C ATOM 81 N LIG 1 17.422 1.357 0.287 0.00 0.00 -0.302 N ATOM 82 H LIG 1 17.844 0.487 -0.038 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 15.743 2.827 -0.237 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 C LIG 1 18.352 2.426 0.632 0.00 0.00 +0.169 C BRANCH 84 85 ATOM 85 C LIG 1 18.968 3.026 -0.645 0.00 0.00 +0.231 C ATOM 86 O LIG 1 19.136 2.399 -1.687 0.00 0.00 -0.274 OA ATOM 87 N LIG 1 19.399 4.318 -0.538 0.00 0.00 -0.328 N ATOM 88 H LIG 1 18.931 4.947 0.105 0.00 0.00 +0.145 HD ATOM 89 H LIG 1 19.694 4.737 -1.413 0.00 0.00 +0.145 HD ENDBRANCH 84 85 BRANCH 84 90 ATOM 90 C LIG 1 19.460 1.954 1.572 0.00 0.00 +0.152 C BRANCH 90 91 ATOM 91 C LIG 1 20.291 0.879 0.928 0.00 0.00 +0.307 C ATOM 92 O LIG 1 19.866 -0.102 0.339 0.00 0.00 -0.251 OA BRANCH 91 93 ATOM 93 O LIG 1 21.611 1.074 1.084 0.00 0.00 -0.481 OA ATOM 94 H LIG 1 22.031 0.324 0.610 0.00 0.00 +0.295 HD ENDBRANCH 91 93 ENDBRANCH 90 91 ENDBRANCH 84 90 ENDBRANCH 81 84 ENDBRANCH 78 80 ENDBRANCH 75 78 ENDBRANCH 73 74 BRANCH 73 95 ATOM 95 C LIG 1 11.970 3.178 -0.021 0.00 0.00 +0.152 C BRANCH 95 96 ATOM 96 C LIG 1 12.557 3.651 1.284 0.00 0.00 +0.307 C ATOM 97 O LIG 1 13.380 4.541 1.413 0.00 0.00 -0.251 OA BRANCH 96 98 ATOM 98 O LIG 1 12.012 3.073 2.371 0.00 0.00 -0.481 OA ATOM 99 H LIG 1 12.501 3.490 3.114 0.00 0.00 +0.295 HD ENDBRANCH 96 98 ENDBRANCH 95 96 ENDBRANCH 73 95 ENDBRANCH 70 73 ENDBRANCH 68 69 BRANCH 68 100 ATOM 100 C LIG 1 9.803 -0.974 2.872 0.00 0.00 +0.152 C BRANCH 100 101 ATOM 101 C LIG 1 10.635 -2.168 2.486 0.00 0.00 +0.307 C ATOM 102 O LIG 1 11.715 -2.465 2.970 0.00 0.00 -0.251 OA BRANCH 101 103 ATOM 103 O LIG 1 10.038 -2.998 1.608 0.00 0.00 -0.481 OA ATOM 104 H LIG 1 10.713 -3.700 1.474 0.00 0.00 +0.295 HD ENDBRANCH 101 103 ENDBRANCH 100 101 ENDBRANCH 68 100 ENDBRANCH 65 68 ENDBRANCH 63 64 BRANCH 63 105 ATOM 105 C LIG 1 6.846 -2.361 -1.399 0.00 0.00 +0.067 C BRANCH 105 106 ATOM 106 C LIG 1 6.054 -3.392 -2.171 0.00 0.00 -0.045 A ATOM 107 C LIG 1 5.603 -4.563 -1.546 0.00 0.00 +0.004 A ATOM 108 C LIG 1 4.863 -5.509 -2.259 0.00 0.00 +0.000 A ATOM 109 C LIG 1 4.572 -5.296 -3.604 0.00 0.00 +0.000 A ATOM 110 C LIG 1 5.021 -4.141 -4.239 0.00 0.00 +0.000 A ATOM 111 C LIG 1 5.761 -3.194 -3.528 0.00 0.00 +0.004 A ENDBRANCH 105 106 ENDBRANCH 63 105 ENDBRANCH 60 63 ENDBRANCH 1 59 BRANCH 1 112 ATOM 112 C LIG 1 3.243 1.577 -0.774 0.00 0.00 +0.041 C BRANCH 112 113 ATOM 113 C LIG 1 2.177 2.460 -1.429 0.00 0.00 +0.098 C BRANCH 113 114 ATOM 114 C LIG 1 2.729 3.813 -1.816 0.00 0.00 +0.211 C ATOM 115 O LIG 1 3.878 4.186 -1.615 0.00 0.00 -0.276 OA ATOM 116 N LIG 1 1.823 4.632 -2.423 0.00 0.00 -0.329 N ATOM 117 H LIG 1 0.836 4.411 -2.476 0.00 0.00 +0.145 HD ATOM 118 H LIG 1 2.123 5.568 -2.654 0.00 0.00 +0.145 HD ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 1 112 TORSDOF 47