REMARK Name = BDB013815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -9.949 -1.440 0.288 0.00 0.00 +0.237 C ATOM 2 N UNK A 3 -8.710 -1.906 0.679 0.00 0.00 -0.286 N ATOM 3 C UNK A 3 -7.510 -1.065 0.515 0.00 0.00 +0.186 C ATOM 4 C UNK A 3 -7.192 -0.748 -0.957 0.00 0.00 +0.236 C ATOM 5 N UNK A 4 -6.612 0.431 -1.329 0.00 0.00 -0.302 N ATOM 6 H UNK A 4 -6.471 0.418 -2.335 0.00 0.00 +0.150 HD ATOM 7 C UNK A 4 -6.708 1.795 -0.753 0.00 0.00 +0.163 C ATOM 8 C UNK A 4 -5.795 1.985 0.473 0.00 0.00 +0.234 C ATOM 9 N UNK A 5 -5.181 3.179 0.728 0.00 0.00 -0.301 N ATOM 10 H UNK A 5 -4.739 3.113 1.641 0.00 0.00 +0.150 HD ATOM 11 C UNK A 5 -4.367 4.013 -0.184 0.00 0.00 +0.186 C ATOM 12 C UNK A 5 -3.217 3.228 -0.849 0.00 0.00 +0.069 C ATOM 13 C UNK A 5 -2.109 2.909 0.125 0.00 0.00 -0.045 A ATOM 14 C UNK A 5 -1.141 3.884 0.413 0.00 0.00 +0.007 A ATOM 15 C UNK A 5 -0.138 3.629 1.345 0.00 0.00 +0.046 A ATOM 16 C UNK A 5 -0.087 2.396 1.992 0.00 0.00 +0.121 A ATOM 17 O UNK A 5 0.892 2.213 2.931 0.00 0.00 -0.486 OA ATOM 18 C UNK A 5 1.870 1.242 2.521 0.00 0.00 +0.287 C ATOM 19 C UNK A 5 2.917 1.793 1.616 0.00 0.00 +0.120 A ATOM 20 N UNK A 5 2.702 1.876 0.266 0.00 0.00 -0.131 NA ATOM 21 N UNK A 5 3.798 2.358 -0.297 0.00 0.00 -0.065 NA ATOM 22 N UNK A 5 4.729 2.497 0.662 0.00 0.00 -0.246 N ATOM 23 C UNK A 5 6.048 2.996 0.338 0.00 0.00 +0.140 C ATOM 24 C UNK A 5 7.279 2.162 0.784 0.00 0.00 +0.186 C ATOM 25 C UNK A 5 6.956 0.759 1.328 0.00 0.00 +0.236 C ATOM 26 N UNK A 5 6.810 -0.339 0.553 0.00 0.00 -0.302 N ATOM 27 H UNK A 5 6.545 -1.148 1.102 0.00 0.00 +0.150 HD ATOM 28 C UNK A 5 6.882 -0.527 -0.894 0.00 0.00 +0.163 C ATOM 29 C UNK A 5 5.531 -1.114 -1.340 0.00 0.00 +0.234 C ATOM 30 N UNK A 5 5.343 -2.461 -1.133 0.00 0.00 -0.302 N ATOM 31 H UNK A 5 6.018 -2.967 -0.567 0.00 0.00 +0.150 HD ATOM 32 C UNK A 5 3.995 -3.044 -1.181 0.00 0.00 +0.165 C ATOM 33 C UNK A 5 3.439 -3.137 -2.617 0.00 0.00 +0.067 C ATOM 34 C UNK A 5 1.929 -3.094 -2.625 0.00 0.00 -0.045 A ATOM 35 C UNK A 5 1.270 -1.902 -2.294 0.00 0.00 +0.007 A ATOM 36 C UNK A 5 -0.119 -1.872 -2.179 0.00 0.00 +0.046 A ATOM 37 C UNK A 5 -0.865 -3.030 -2.387 0.00 0.00 +0.121 A ATOM 38 O UNK A 5 -2.212 -2.909 -2.197 0.00 0.00 -0.486 OA ATOM 39 C UNK A 5 -2.842 -4.059 -1.617 0.00 0.00 +0.287 C ATOM 40 C UNK A 5 -4.061 -3.687 -0.847 0.00 0.00 +0.120 A ATOM 41 N UNK A 5 -5.036 -4.615 -0.594 0.00 0.00 -0.131 NA ATOM 42 N UNK A 5 -5.972 -4.041 0.149 0.00 0.00 -0.065 NA ATOM 43 N UNK A 5 -5.617 -2.756 0.342 0.00 0.00 -0.246 N ATOM 44 C UNK A 5 -4.405 -2.498 -0.234 0.00 0.00 +0.137 A ATOM 45 C UNK A 5 -0.225 -4.205 -2.784 0.00 0.00 +0.046 A ATOM 46 C UNK A 5 1.168 -4.237 -2.907 0.00 0.00 +0.007 A ATOM 47 O UNK A 5 4.615 -0.394 -1.739 0.00 0.00 -0.274 OA ATOM 48 O UNK A 5 6.705 0.616 2.531 0.00 0.00 -0.274 OA ATOM 49 N UNK A 5 8.261 2.283 -0.315 0.00 0.00 -0.286 N ATOM 50 C UNK A 5 9.592 2.014 -0.039 0.00 0.00 +0.237 C ATOM 51 O UNK A 5 9.896 1.309 0.930 0.00 0.00 -0.274 OA ATOM 52 C UNK A 5 7.804 3.269 -1.277 0.00 0.00 +0.111 C ATOM 53 C UNK A 5 6.296 3.224 -1.169 0.00 0.00 +0.048 C ATOM 54 C UNK A 5 4.187 2.260 1.895 0.00 0.00 +0.137 A ATOM 55 C UNK A 5 -1.052 1.425 1.733 0.00 0.00 +0.046 A ATOM 56 C UNK A 5 -2.061 1.680 0.802 0.00 0.00 +0.007 A ATOM 57 O UNK A 4 -5.657 1.102 1.323 0.00 0.00 -0.274 OA ATOM 58 O UNK A 3 -7.375 -1.576 -1.852 0.00 0.00 -0.274 OA ATOM 59 C UNK A 5 -6.382 -1.870 1.202 0.00 0.00 +0.140 C ATOM 60 C UNK A 5 -7.147 -2.608 2.311 0.00 0.00 +0.048 C ATOM 61 C UNK A 5 -8.482 -2.958 1.663 0.00 0.00 +0.111 C ATOM 62 O UNK A 2 -10.081 -0.309 -0.197 0.00 0.00 -0.274 OA ENDROOT BRANCH 32 63 ATOM 63 C UNK A 5 4.080 -4.447 -0.552 0.00 0.00 +0.252 C ATOM 64 N UNK A 5 2.861 -5.039 -0.202 0.00 0.00 -0.188 N ATOM 65 H UNK A 5 1.972 -4.562 -0.342 0.00 0.00 +0.176 HD ATOM 66 O UNK A 5 5.157 -5.007 -0.380 0.00 0.00 -0.272 OA BRANCH 64 67 ATOM 67 S UNK A 5 2.690 -6.555 0.457 0.00 0.00 +0.048 S ATOM 68 O UNK A 5 1.426 -7.042 -0.056 0.00 0.00 -0.155 OA ATOM 69 O UNK A 5 2.916 -6.418 1.877 0.00 0.00 -0.155 OA BRANCH 67 70 ATOM 70 C UNK A 5 4.001 -7.637 -0.170 0.00 0.00 +0.151 C ATOM 71 C UNK A 5 4.166 -7.602 -1.675 0.00 0.00 +0.030 C ATOM 72 C UNK A 5 3.580 -8.817 -1.011 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 -5.068 4.848 -1.261 0.00 0.00 +0.326 C ATOM 74 O UNK A 5 -5.733 4.442 -2.201 0.00 0.00 -0.249 OA BRANCH 73 75 ATOM 75 O UNK A 5 -4.833 6.176 -1.122 0.00 0.00 -0.479 OA ATOM 76 H UNK A 5 -5.402 6.595 -1.805 0.00 0.00 +0.295 HD ENDBRANCH 73 75 ENDBRANCH 11 73 BRANCH 50 77 ATOM 77 C UNK A 5 10.703 2.659 -0.920 0.00 0.00 +0.164 C BRANCH 77 78 ATOM 78 C UNK A 5 11.453 1.681 -1.881 0.00 0.00 -0.011 C ATOM 79 C UNK A 5 10.519 1.254 -3.027 0.00 0.00 +0.013 C ATOM 80 C UNK A 5 12.656 2.414 -2.527 0.00 0.00 +0.013 C ATOM 81 C UNK A 5 11.995 0.430 -1.167 0.00 0.00 +0.013 C ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 N UNK A 5 11.617 3.265 0.051 0.00 0.00 -0.302 N ATOM 83 H UNK A 5 12.043 2.620 0.708 0.00 0.00 +0.150 HD ATOM 84 C UNK A 5 11.360 4.535 0.539 0.00 0.00 +0.230 C ATOM 85 O UNK A 5 10.451 5.233 0.094 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 C UNK A 5 12.303 4.955 1.689 0.00 0.00 +0.137 C ATOM 87 C UNK A 5 11.650 4.570 3.014 0.00 0.00 +0.034 C BRANCH 86 88 ATOM 88 N UNK A 5 12.579 6.406 1.667 0.00 0.00 -0.309 NA ATOM 89 H UNK A 5 13.081 6.670 2.517 0.00 0.00 +0.122 HD ATOM 90 C UNK A 5 13.373 6.797 0.507 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 8.141 -1.287 -1.355 0.00 0.00 +0.067 C BRANCH 91 92 ATOM 92 C UNK A 5 8.477 -2.581 -0.650 0.00 0.00 -0.045 A ATOM 93 C UNK A 5 8.981 -2.567 0.661 0.00 0.00 +0.012 A ATOM 94 C UNK A 5 9.242 -3.757 1.356 0.00 0.00 -0.018 A ATOM 95 C UNK A 5 9.017 -4.995 0.712 0.00 0.00 -0.018 A ATOM 96 C UNK A 5 9.254 -6.187 1.415 0.00 0.00 +0.008 A ATOM 97 C UNK A 5 9.708 -6.159 2.736 0.00 0.00 +0.001 A ATOM 98 C UNK A 5 9.936 -4.938 3.367 0.00 0.00 +0.001 A ATOM 99 C UNK A 5 8.560 -5.002 -0.616 0.00 0.00 +0.009 A ATOM 100 C UNK A 5 9.704 -3.743 2.682 0.00 0.00 +0.008 A ATOM 101 C UNK A 5 8.300 -3.809 -1.292 0.00 0.00 +0.004 A ENDBRANCH 91 92 ENDBRANCH 28 91 BRANCH 7 102 ATOM 102 C UNK A 4 -8.164 2.226 -0.463 0.00 0.00 +0.067 C BRANCH 102 103 ATOM 103 C UNK A 4 -8.342 3.690 -0.126 0.00 0.00 -0.045 A ATOM 104 C UNK A 4 -8.572 4.636 -1.133 0.00 0.00 +0.012 A ATOM 105 C UNK A 4 -8.660 6.008 -0.837 0.00 0.00 -0.018 A ATOM 106 C UNK A 4 -8.531 6.436 0.504 0.00 0.00 -0.018 A ATOM 107 C UNK A 4 -8.593 7.806 0.799 0.00 0.00 +0.008 A ATOM 108 C UNK A 4 -8.783 8.745 -0.217 0.00 0.00 +0.001 A ATOM 109 C UNK A 4 -8.923 8.325 -1.536 0.00 0.00 +0.001 A ATOM 110 C UNK A 4 -8.342 5.482 1.513 0.00 0.00 +0.009 A ATOM 111 C UNK A 4 -8.863 6.965 -1.845 0.00 0.00 +0.008 A ATOM 112 C UNK A 4 -8.258 4.124 1.202 0.00 0.00 +0.004 A ENDBRANCH 102 103 ENDBRANCH 7 102 BRANCH 1 113 ATOM 113 C UNK A 2 -11.173 -2.387 0.419 0.00 0.00 +0.164 C BRANCH 113 114 ATOM 114 C UNK A 2 -11.463 -3.213 -0.877 0.00 0.00 -0.011 C ATOM 115 C UNK A 2 -11.634 -2.318 -2.124 0.00 0.00 +0.013 C ATOM 116 C UNK A 2 -10.324 -4.214 -1.152 0.00 0.00 +0.013 C ATOM 117 C UNK A 2 -12.761 -4.026 -0.685 0.00 0.00 +0.013 C ENDBRANCH 113 114 BRANCH 113 119 ATOM 118 C ALA A 1 -12.541 -1.149 2.074 0.00 0.00 +0.230 C ATOM 119 N UNK A 2 -12.309 -1.528 0.764 0.00 0.00 -0.302 N ATOM 120 H UNK A 2 -12.553 -0.838 0.063 0.00 0.00 +0.150 HD ATOM 121 O ALA A 1 -11.876 -1.550 3.022 0.00 0.00 -0.274 OA BRANCH 118 122 ATOM 122 CA ALA A 1 -13.709 -0.145 2.216 0.00 0.00 +0.137 C ATOM 123 CB ALA A 1 -13.193 1.265 1.939 0.00 0.00 +0.034 C BRANCH 122 125 ATOM 124 C ACE A 0 -15.000 -1.442 3.828 0.00 0.00 +0.101 C ATOM 125 N ALA A 1 -14.305 -0.185 3.568 0.00 0.00 -0.309 NA ATOM 126 H ALA A 1 -13.543 -0.097 4.248 0.00 0.00 +0.122 HD ENDBRANCH 122 125 ENDBRANCH 118 122 ENDBRANCH 113 119 ENDBRANCH 1 113 TORSDOF 19