REMARK Name = BDB053045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.853 4.093 3.703 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -1.333 5.313 3.076 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -1.448 6.173 3.602 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 -0.841 5.536 1.828 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 -0.290 6.619 1.610 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 -0.813 4.435 0.747 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N UNK A 1 0.221 3.467 1.149 0.00 0.00 -0.302 N ATOM 8 H UNK A 1 1.094 3.921 1.368 0.00 0.00 +0.150 HD ATOM 9 C UNK A 1 0.136 2.101 1.287 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 -0.922 1.487 1.132 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 1.426 1.400 1.825 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N UNK A 1 1.423 -0.031 1.519 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 0.763 -0.597 2.043 0.00 0.00 +0.150 HD ATOM 14 C UNK A 1 1.881 -0.577 0.327 0.00 0.00 +0.234 C ATOM 15 O UNK A 1 2.248 0.118 -0.613 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 1 2.052 -2.119 0.410 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 N UNK A 1 2.250 -2.812 -0.867 0.00 0.00 -0.302 N ATOM 18 H UNK A 1 2.920 -3.573 -0.840 0.00 0.00 +0.150 HD ATOM 19 C UNK A 1 1.153 -3.031 -1.677 0.00 0.00 +0.236 C ATOM 20 O UNK A 1 0.218 -2.235 -1.734 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C UNK A 1 1.135 -4.421 -2.356 0.00 0.00 +0.187 C BRANCH 21 22 ATOM 22 N UNK A 1 -0.022 -5.125 -1.797 0.00 0.00 -0.300 N ATOM 23 H UNK A 1 -0.146 -5.003 -0.790 0.00 0.00 +0.150 HD ATOM 24 C UNK A 1 -1.138 -5.570 -2.454 0.00 0.00 +0.234 C ATOM 25 O UNK A 1 -1.269 -5.559 -3.677 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C UNK A 1 -2.318 -5.982 -1.537 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 N UNK A 1 -1.932 -6.893 -0.449 0.00 0.00 -0.304 N ATOM 28 H UNK A 1 -2.265 -7.845 -0.524 0.00 0.00 +0.149 HD ATOM 29 C UNK A 0 -1.198 -6.554 0.661 0.00 0.00 +0.211 C ATOM 30 O UNK A 0 -0.711 -5.439 0.836 0.00 0.00 -0.276 OA ATOM 31 C UNK A 0 -1.012 -7.688 1.631 0.00 0.00 +0.109 C ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C UNK A 1 -3.095 -4.727 -1.098 0.00 0.00 +0.034 C BRANCH 32 33 ATOM 33 C UNK A 1 -4.571 -4.992 -0.734 0.00 0.00 -0.015 C ATOM 34 C UNK A 1 -4.731 -5.635 0.641 0.00 0.00 +0.007 C ATOM 35 C UNK A 1 -5.353 -3.678 -0.774 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 36 ATOM 36 C UNK A 1 1.318 -4.367 -3.884 0.00 0.00 +0.141 C ATOM 37 C UNK A 1 0.533 -3.277 -4.608 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 O UNK A 1 2.718 -4.176 -4.168 0.00 0.00 -0.390 OA ATOM 39 H UNK A 1 2.814 -4.216 -5.139 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 21 36 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 40 ATOM 40 C UNK A 1 3.270 -2.393 1.330 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C UNK A 1 3.421 -3.845 1.721 0.00 0.00 -0.045 A ATOM 42 C UNK A 1 2.419 -4.480 2.466 0.00 0.00 +0.004 A ATOM 43 C UNK A 1 2.547 -5.816 2.839 0.00 0.00 +0.000 A ATOM 44 C UNK A 1 3.676 -6.540 2.466 0.00 0.00 +0.000 A ATOM 45 C UNK A 1 4.680 -5.922 1.721 0.00 0.00 +0.000 A ATOM 46 C UNK A 1 4.557 -4.580 1.354 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 16 40 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 47 ATOM 47 C UNK A 1 2.747 2.108 1.480 0.00 0.00 +0.043 C BRANCH 47 48 ATOM 48 C UNK A 1 4.006 1.423 2.015 0.00 0.00 +0.123 C BRANCH 48 49 ATOM 49 C UNK A 1 5.210 2.268 1.693 0.00 0.00 +0.305 C ATOM 50 O UNK A 1 5.283 3.483 1.802 0.00 0.00 -0.251 OA BRANCH 49 51 ATOM 51 O UNK A 1 6.258 1.542 1.268 0.00 0.00 -0.481 OA ATOM 52 H UNK A 1 6.923 2.209 0.992 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 11 47 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 53 ATOM 53 C UNK A 1 -2.198 3.926 0.346 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C UNK A 1 -3.035 4.983 -0.289 0.00 0.00 +0.038 A ATOM 55 N UNK A 1 -3.077 5.186 -1.650 0.00 0.00 -0.348 N ATOM 56 H UNK A 1 -2.601 4.631 -2.355 0.00 0.00 +0.166 HD ATOM 57 C UNK A 1 -3.908 6.240 -1.885 0.00 0.00 +0.196 A ATOM 58 N UNK A 1 -4.407 6.716 -0.770 0.00 0.00 -0.244 NA ATOM 59 C UNK A 1 -3.886 5.934 0.229 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 6 53 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 62 ATOM 60 N UNK A 1 -4.130 3.013 3.669 0.00 0.00 -0.302 N ATOM 61 H UNK A 1 -5.131 3.201 3.619 0.00 0.00 +0.150 HD ATOM 62 C UNK A 1 -3.390 4.158 3.708 0.00 0.00 +0.234 C ATOM 63 O UNK A 1 -3.987 5.231 3.819 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C UNK A 1 -3.736 1.637 3.315 0.00 0.00 +0.163 C BRANCH 64 67 ATOM 65 N UNK A 1 -3.784 0.963 0.940 0.00 0.00 -0.303 N ATOM 66 H UNK A 1 -2.773 0.854 1.057 0.00 0.00 +0.149 HD ATOM 67 C UNK A 1 -4.540 1.249 2.056 0.00 0.00 +0.234 C ATOM 68 O UNK A 1 -5.772 1.249 2.057 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C UNK A 1 -4.369 0.334 -0.243 0.00 0.00 +0.156 C ATOM 70 C UNK A 1 -5.380 1.217 -0.974 0.00 0.00 +0.038 C BRANCH 69 73 ATOM 71 N UNK A 1 -2.673 0.874 -1.944 0.00 0.00 -0.302 N ATOM 72 H UNK A 1 -3.041 1.815 -1.853 0.00 0.00 +0.150 HD ATOM 73 C UNK A 1 -3.210 -0.117 -1.158 0.00 0.00 +0.234 C ATOM 74 O UNK A 1 -2.751 -1.254 -1.099 0.00 0.00 -0.274 OA BRANCH 71 75 ATOM 75 C UNK A 1 -1.400 0.778 -2.662 0.00 0.00 +0.159 C BRANCH 75 76 ATOM 76 C UNK A 1 -1.107 2.208 -3.182 0.00 0.00 +0.234 C ATOM 77 N UNK A 1 0.014 2.455 -3.916 0.00 0.00 -0.302 N ATOM 78 H UNK A 1 -0.045 3.403 -4.288 0.00 0.00 +0.150 HD ATOM 79 O UNK A 1 -1.913 3.135 -3.022 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 C UNK A 1 1.387 2.184 -3.442 0.00 0.00 +0.159 C BRANCH 80 81 ATOM 81 C UNK A 1 1.963 3.601 -3.180 0.00 0.00 +0.234 C ATOM 82 N THR A 2 3.130 3.686 -2.473 0.00 0.00 -0.300 N ATOM 83 H THR A 2 3.624 2.846 -2.191 0.00 0.00 +0.150 HD ATOM 84 O UNK A 1 1.411 4.609 -3.635 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 CA THR A 2 3.908 4.928 -2.461 0.00 0.00 +0.187 C BRANCH 85 86 ATOM 86 C THR A 2 5.377 4.592 -2.132 0.00 0.00 +0.237 C ATOM 87 N UNK A 3 6.255 5.613 -2.396 0.00 0.00 -0.300 N ATOM 88 H UNK A 3 5.880 6.531 -2.633 0.00 0.00 +0.150 HD ATOM 89 O THR A 2 5.723 3.494 -1.698 0.00 0.00 -0.274 OA BRANCH 87 90 ATOM 90 C UNK A 3 7.690 5.539 -2.125 0.00 0.00 +0.184 C BRANCH 90 91 ATOM 91 C UNK A 3 8.028 6.089 -0.734 0.00 0.00 +0.233 C ATOM 92 O UNK A 3 9.119 5.927 -0.193 0.00 0.00 -0.274 OA ATOM 93 N UNK A 3 7.096 6.920 -0.165 0.00 0.00 -0.328 N ATOM 94 H UNK A 3 6.125 6.798 -0.424 0.00 0.00 +0.145 HD ATOM 95 H UNK A 3 7.274 7.171 0.802 0.00 0.00 +0.145 HD ENDBRANCH 90 91 BRANCH 90 96 ATOM 96 C UNK A 3 8.469 6.342 -3.174 0.00 0.00 +0.187 C BRANCH 96 97 ATOM 97 O UNK A 3 7.924 7.655 -3.341 0.00 0.00 -0.393 OA ATOM 98 H UNK A 3 8.188 8.180 -2.563 0.00 0.00 +0.209 HD ENDBRANCH 96 97 ENDBRANCH 90 96 ENDBRANCH 87 90 ENDBRANCH 85 86 BRANCH 85 99 ATOM 99 CB THR A 2 3.333 6.022 -1.531 0.00 0.00 +0.141 C ATOM 100 CG2 THR A 2 3.321 5.633 -0.063 0.00 0.00 +0.040 C BRANCH 99 101 ATOM 101 OG1 THR A 2 4.091 7.236 -1.657 0.00 0.00 -0.390 OA ATOM 102 HG1 THR A 2 3.506 7.960 -1.361 0.00 0.00 +0.210 HD ENDBRANCH 99 101 ENDBRANCH 85 99 ENDBRANCH 82 85 ENDBRANCH 80 81 BRANCH 80 103 ATOM 103 C UNK A 1 2.190 1.481 -4.549 0.00 0.00 +0.034 C BRANCH 103 104 ATOM 104 C UNK A 1 2.834 0.147 -4.121 0.00 0.00 -0.015 C ATOM 105 C UNK A 1 4.082 0.335 -3.261 0.00 0.00 +0.007 C ATOM 106 C UNK A 1 3.212 -0.663 -5.367 0.00 0.00 +0.007 C ENDBRANCH 103 104 ENDBRANCH 80 103 ENDBRANCH 77 80 ENDBRANCH 75 76 BRANCH 75 107 ATOM 107 C UNK A 1 -1.426 -0.231 -3.819 0.00 0.00 +0.032 C BRANCH 107 108 ATOM 108 C UNK A 1 -2.414 0.094 -4.952 0.00 0.00 +0.004 C BRANCH 108 109 ATOM 109 C UNK A 1 -3.785 -0.574 -4.839 0.00 0.00 +0.019 C BRANCH 109 110 ATOM 110 C UNK A 1 -3.715 -2.093 -4.987 0.00 0.00 +0.104 C BRANCH 110 113 ATOM 111 C UNK A 1 -4.250 -4.969 -5.047 0.00 0.00 +0.109 C ATOM 112 C UNK A 1 -5.209 -3.980 -5.643 0.00 0.00 +0.210 C ATOM 113 N UNK A 1 -4.995 -2.652 -5.388 0.00 0.00 -0.316 N ATOM 114 H UNK A 1 -5.615 -2.071 -5.945 0.00 0.00 +0.149 HD ATOM 115 O UNK A 1 -6.153 -4.331 -6.350 0.00 0.00 -0.276 OA ENDBRANCH 110 113 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 75 107 ENDBRANCH 71 75 ENDBRANCH 69 73 ENDBRANCH 65 69 ENDBRANCH 64 67 BRANCH 64 116 ATOM 116 C UNK A 1 -4.094 0.679 4.458 0.00 0.00 +0.069 C BRANCH 116 117 ATOM 117 C UNK A 1 -3.756 -0.750 4.176 0.00 0.00 -0.020 A ATOM 118 C UNK A 1 -2.499 -1.405 4.369 0.00 0.00 +0.003 A ATOM 119 C UNK A 1 -2.676 -2.752 4.059 0.00 0.00 +0.047 A ATOM 120 C UNK A 1 -1.662 -3.706 4.219 0.00 0.00 +0.026 A ATOM 121 C UNK A 1 -0.430 -3.266 4.709 0.00 0.00 +0.002 A ATOM 122 C UNK A 1 -0.205 -1.919 4.983 0.00 0.00 +0.001 A ATOM 123 N UNK A 1 -3.973 -2.901 3.627 0.00 0.00 -0.360 N ATOM 124 H UNK A 1 -4.387 -3.779 3.339 0.00 0.00 +0.165 HD ATOM 125 C UNK A 1 -1.231 -0.983 4.812 0.00 0.00 +0.010 A ATOM 126 C UNK A 1 -4.633 -1.707 3.703 0.00 0.00 +0.087 A ENDBRANCH 116 117 ENDBRANCH 64 116 ENDBRANCH 60 64 ENDBRANCH 1 62 BRANCH 1 127 ATOM 127 C UNK A 1 -1.375 3.966 5.164 0.00 0.00 +0.067 C BRANCH 127 128 ATOM 128 C UNK A 1 0.050 3.469 5.318 0.00 0.00 -0.045 A ATOM 129 C UNK A 1 1.139 4.178 4.787 0.00 0.00 +0.007 A ATOM 130 C UNK A 1 2.445 3.705 4.945 0.00 0.00 +0.045 A ATOM 131 C UNK A 1 2.663 2.519 5.634 0.00 0.00 +0.117 A ATOM 132 C UNK A 1 1.605 1.809 6.181 0.00 0.00 +0.045 A ATOM 133 C UNK A 1 0.303 2.294 6.040 0.00 0.00 +0.007 A BRANCH 131 134 ATOM 134 O UNK A 1 3.920 2.021 5.804 0.00 0.00 -0.507 OA ATOM 135 H UNK A 1 4.560 2.727 5.612 0.00 0.00 +0.292 HD ENDBRANCH 131 134 ENDBRANCH 127 128 ENDBRANCH 1 127 TORSDOF 52