REMARK Name = BDB045439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 2.819 -0.864 -1.147 0.00 0.00 +0.237 C ATOM 2 N UNK A 3 1.961 0.217 -1.159 0.00 0.00 -0.286 N ATOM 3 C UNK A 3 0.531 0.021 -0.830 0.00 0.00 +0.164 C ATOM 4 C UNK A 3 -0.196 -0.779 -1.932 0.00 0.00 +0.234 C ATOM 5 N UNK A 4 -1.386 -1.410 -1.659 0.00 0.00 -0.302 N ATOM 6 H UNK A 4 -1.580 -1.960 -2.488 0.00 0.00 +0.150 HD ATOM 7 C UNK A 4 -2.601 -0.728 -1.169 0.00 0.00 +0.163 C ATOM 8 C UNK A 4 -2.548 -0.265 0.305 0.00 0.00 +0.234 C ATOM 9 N UNK A 5 -3.310 0.776 0.754 0.00 0.00 -0.301 N ATOM 10 H UNK A 5 -3.122 0.939 1.738 0.00 0.00 +0.150 HD ATOM 11 C UNK A 5 -4.499 1.443 0.197 0.00 0.00 +0.186 C ATOM 12 C UNK A 5 -5.061 2.508 1.174 0.00 0.00 +0.069 C ATOM 13 C UNK A 5 -4.093 3.620 1.520 0.00 0.00 -0.045 A ATOM 14 C UNK A 5 -3.868 4.678 0.626 0.00 0.00 +0.007 A ATOM 15 C UNK A 5 -2.885 5.639 0.884 0.00 0.00 +0.046 A ATOM 16 C UNK A 5 -2.124 5.558 2.046 0.00 0.00 +0.121 A ATOM 17 O UNK A 5 -1.078 6.391 2.344 0.00 0.00 -0.486 OA ATOM 18 C UNK A 5 -0.211 6.730 1.236 0.00 0.00 +0.287 C ATOM 19 C UNK A 5 0.412 5.559 0.553 0.00 0.00 +0.120 A ATOM 20 N UNK A 5 0.682 5.575 -0.793 0.00 0.00 -0.131 NA ATOM 21 N UNK A 5 1.105 4.366 -1.146 0.00 0.00 -0.065 NA ATOM 22 N UNK A 5 1.089 3.598 -0.046 0.00 0.00 -0.247 N ATOM 23 C UNK A 5 1.232 2.172 -0.105 0.00 0.00 +0.128 C ATOM 24 C UNK A 5 0.746 4.322 1.057 0.00 0.00 +0.137 A ATOM 25 C UNK A 5 -2.403 4.566 2.986 0.00 0.00 +0.046 A ATOM 26 C UNK A 5 -3.373 3.594 2.722 0.00 0.00 +0.007 A ATOM 27 O UNK A 4 -1.777 -0.768 1.126 0.00 0.00 -0.274 OA ATOM 28 O UNK A 3 0.263 -0.928 -3.068 0.00 0.00 -0.274 OA ATOM 29 C UNK A 3 0.011 1.448 -0.671 0.00 0.00 +0.060 C ATOM 30 C UNK A 5 2.356 1.614 -0.965 0.00 0.00 +0.135 C ATOM 31 O UNK A 2 2.424 -1.996 -0.841 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 32 ATOM 32 C UNK A 5 -4.287 2.095 -1.179 0.00 0.00 +0.326 C ATOM 33 O UNK A 5 -3.202 2.411 -1.643 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O UNK A 5 -5.435 2.281 -1.874 0.00 0.00 -0.479 OA ATOM 35 H UNK A 5 -6.262 2.007 -1.433 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 11 32 BRANCH 1 36 ATOM 36 C UNK A 2 4.296 -0.643 -1.570 0.00 0.00 +0.164 C BRANCH 36 38 ATOM 37 C ALA A 1 5.427 -1.124 0.564 0.00 0.00 +0.230 C ATOM 38 N UNK A 2 5.071 -1.541 -0.705 0.00 0.00 -0.302 N ATOM 39 H UNK A 2 4.810 -2.519 -0.781 0.00 0.00 +0.150 HD ATOM 40 O ALA A 1 5.300 0.038 0.947 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 CA ALA A 1 5.976 -2.252 1.464 0.00 0.00 +0.137 C ATOM 42 CB ALA A 1 4.803 -2.968 2.127 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C ACE A 0 8.157 -1.311 1.973 0.00 0.00 +0.101 C ATOM 44 N ALA A 1 6.861 -1.704 2.514 0.00 0.00 -0.309 NA ATOM 45 H ALA A 1 6.404 -0.867 2.889 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 36 38 BRANCH 36 46 ATOM 46 C UNK A 2 4.554 -0.909 -3.086 0.00 0.00 -0.011 C ATOM 47 C UNK A 2 4.107 -2.314 -3.531 0.00 0.00 +0.013 C ATOM 48 C UNK A 2 3.813 0.134 -3.945 0.00 0.00 +0.013 C ATOM 49 C UNK A 2 6.063 -0.764 -3.380 0.00 0.00 +0.013 C ENDBRANCH 36 46 ENDBRANCH 1 36 BRANCH 7 50 ATOM 50 C UNK A 4 -3.854 -1.599 -1.417 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C UNK A 4 -4.018 -2.790 -0.498 0.00 0.00 -0.045 A ATOM 52 C UNK A 4 -4.980 -2.774 0.524 0.00 0.00 +0.012 A ATOM 53 C UNK A 4 -5.138 -3.864 1.399 0.00 0.00 -0.018 A ATOM 54 C UNK A 4 -4.314 -5.000 1.242 0.00 0.00 -0.018 A ATOM 55 C UNK A 4 -4.466 -6.089 2.115 0.00 0.00 +0.008 A ATOM 56 C UNK A 4 -5.422 -6.059 3.131 0.00 0.00 +0.001 A ATOM 57 C UNK A 4 -6.237 -4.942 3.287 0.00 0.00 +0.001 A ATOM 58 C UNK A 4 -3.358 -5.015 0.217 0.00 0.00 +0.009 A ATOM 59 C UNK A 4 -6.096 -3.851 2.427 0.00 0.00 +0.008 A ATOM 60 C UNK A 4 -3.213 -3.924 -0.643 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 7 50 TORSDOF 9