REMARK Name = BDB060489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -4.831 -1.636 2.420 0.00 0.00 +0.159 C ATOM 2 C UNK A 0 -5.379 -0.536 3.357 0.00 0.00 +0.234 C ATOM 3 O UNK A 0 -5.824 -0.835 4.468 0.00 0.00 -0.274 OA ATOM 4 N UNK A 0 -5.186 0.785 3.088 0.00 0.00 -0.309 N ATOM 5 H UNK A 0 -5.322 1.331 3.937 0.00 0.00 +0.149 HD ATOM 6 C UNK A 0 -5.404 1.535 1.838 0.00 0.00 +0.093 C ATOM 7 C UNK A 0 -4.599 2.863 1.860 0.00 0.00 +0.132 C ATOM 8 N UNK A 0 -3.154 2.545 1.864 0.00 0.00 -0.166 NA ATOM 9 C UNK A 0 -2.485 2.631 0.551 0.00 0.00 +0.205 C ATOM 10 C UNK A 0 -1.874 3.990 0.251 0.00 0.00 +0.229 C ATOM 11 O UNK A 0 -2.543 5.022 0.339 0.00 0.00 -0.274 OA ATOM 12 N UNK A 0 -0.560 4.076 -0.104 0.00 0.00 -0.303 N ATOM 13 H UNK A 0 -0.237 5.024 -0.287 0.00 0.00 +0.149 HD ATOM 14 C UNK A 0 0.329 2.999 -0.550 0.00 0.00 +0.156 C ATOM 15 C UNK A 0 0.005 2.681 -2.005 0.00 0.00 +0.038 C ATOM 16 C UNK A 0 1.789 3.432 -0.364 0.00 0.00 +0.233 C ATOM 17 O UNK A 0 2.096 4.630 -0.360 0.00 0.00 -0.274 OA ATOM 18 N UNK A 0 2.797 2.534 -0.204 0.00 0.00 -0.310 N ATOM 19 H UNK A 0 3.674 3.019 -0.051 0.00 0.00 +0.149 HD ATOM 20 C UNK A 0 2.943 1.069 -0.367 0.00 0.00 +0.089 C ATOM 21 C UNK A 0 1.977 0.210 0.481 0.00 0.00 +0.023 C ATOM 22 C UNK A 0 0.781 -0.456 -0.222 0.00 0.00 +0.003 C ATOM 23 C UNK A 0 -0.196 -1.078 0.789 0.00 0.00 +0.019 C ATOM 24 C UNK A 0 0.186 -2.510 1.157 0.00 0.00 +0.104 C ATOM 25 N UNK A 0 -0.251 -2.914 2.480 0.00 0.00 -0.315 N ATOM 26 H UNK A 0 0.475 -3.257 3.101 0.00 0.00 +0.149 HD ATOM 27 C UNK A 0 -1.466 -3.405 2.848 0.00 0.00 +0.213 C ATOM 28 O UNK A 0 -1.534 -4.128 3.841 0.00 0.00 -0.276 OA ATOM 29 C UNK A 0 -2.705 -3.017 2.080 0.00 0.00 +0.098 C ATOM 30 C UNK A 0 -3.317 -1.751 2.685 0.00 0.00 +0.041 C ENDROOT BRANCH 1 32 ATOM 31 C UNK A 0 -6.210 -1.859 0.316 0.00 0.00 +0.229 C ATOM 32 N UNK A 0 -5.092 -1.473 0.994 0.00 0.00 -0.303 N ATOM 33 H UNK A 0 -4.301 -1.297 0.384 0.00 0.00 +0.149 HD ATOM 34 O UNK A 0 -6.143 -1.895 -0.913 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C UNK A 0 -7.484 -2.172 1.097 0.00 0.00 +0.204 C BRANCH 35 36 ATOM 36 N UNK A 0 -8.710 -2.401 0.279 0.00 0.00 -0.171 NA BRANCH 36 37 ATOM 37 S UNK A 0 -9.070 -4.004 -0.100 0.00 0.00 +0.029 S ATOM 38 O UNK A 0 -8.736 -4.810 1.055 0.00 0.00 -0.158 OA ATOM 39 O UNK A 0 -10.413 -4.040 -0.644 0.00 0.00 -0.158 OA ATOM 40 C UNK A 0 -7.934 -4.428 -1.405 0.00 0.00 +0.215 C ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 C UNK A 0 -8.992 -1.333 -0.727 0.00 0.00 +0.132 C BRANCH 41 42 ATOM 42 C UNK A 0 -10.442 -0.786 -0.725 0.00 0.00 +0.093 C BRANCH 42 44 ATOM 43 C UNK A 0 -11.376 -1.955 -2.697 0.00 0.00 +0.236 C ATOM 44 N UNK A 0 -11.424 -1.680 -1.347 0.00 0.00 -0.309 N ATOM 45 H UNK A 0 -11.710 -2.454 -0.750 0.00 0.00 +0.149 HD ATOM 46 O UNK A 0 -10.544 -1.411 -3.427 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C UNK A 0 -12.489 -2.858 -3.290 0.00 0.00 +0.187 C BRANCH 47 50 ATOM 48 C UNK A 0 -11.104 -5.674 -3.788 0.00 0.00 +0.109 C ATOM 49 C UNK A 0 -11.208 -4.552 -4.774 0.00 0.00 +0.211 C ATOM 50 N UNK A 0 -12.002 -3.479 -4.539 0.00 0.00 -0.302 N ATOM 51 H UNK A 0 -11.847 -2.807 -5.282 0.00 0.00 +0.150 HD ATOM 52 O UNK A 0 -10.608 -4.609 -5.850 0.00 0.00 -0.276 OA ENDBRANCH 47 50 BRANCH 47 53 ATOM 53 C UNK A 0 -13.385 -3.680 -2.331 0.00 0.00 +0.141 C ATOM 54 C UNK A 0 -14.606 -4.242 -3.053 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O UNK A 0 -12.760 -4.769 -1.664 0.00 0.00 -0.390 OA ATOM 56 H UNK A 0 -11.907 -4.480 -1.281 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 47 53 ENDBRANCH 43 47 ENDBRANCH 42 44 BRANCH 42 57 ATOM 57 C UNK A 0 -10.893 -0.232 0.651 0.00 0.00 +0.058 C BRANCH 57 58 ATOM 58 C UNK A 0 -11.728 -1.158 1.506 0.00 0.00 -0.046 A ATOM 59 C UNK A 0 -11.138 -2.013 2.442 0.00 0.00 +0.004 A ATOM 60 C UNK A 0 -11.920 -2.909 3.175 0.00 0.00 +0.000 A ATOM 61 C UNK A 0 -13.299 -2.947 2.991 0.00 0.00 +0.000 A ATOM 62 C UNK A 0 -13.902 -2.084 2.080 0.00 0.00 +0.000 A ATOM 63 C UNK A 0 -13.122 -1.193 1.341 0.00 0.00 +0.004 A ENDBRANCH 57 58 ENDBRANCH 42 57 ENDBRANCH 41 42 ENDBRANCH 36 41 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 32 BRANCH 8 64 ATOM 64 S UNK A 0 -2.244 2.774 3.266 0.00 0.00 +0.061 S ATOM 65 O UNK A 0 -0.940 2.189 3.011 0.00 0.00 -0.153 OA ATOM 66 O UNK A 0 -3.052 2.334 4.386 0.00 0.00 -0.153 OA BRANCH 64 67 ATOM 67 C UNK A 0 -2.032 4.529 3.448 0.00 0.00 +0.106 A ATOM 68 C UNK A 0 -3.062 5.295 4.006 0.00 0.00 +0.037 A ATOM 69 C UNK A 0 -2.902 6.676 4.191 0.00 0.00 -0.016 A ATOM 70 C UNK A 0 -1.676 7.288 3.833 0.00 0.00 -0.018 A ATOM 71 C UNK A 0 -1.522 8.671 4.016 0.00 0.00 +0.008 A ATOM 72 C UNK A 0 -2.556 9.441 4.550 0.00 0.00 +0.001 A ATOM 73 C UNK A 0 -3.758 8.838 4.909 0.00 0.00 +0.001 A ATOM 74 C UNK A 0 -0.637 6.495 3.317 0.00 0.00 +0.010 A ATOM 75 C UNK A 0 -3.931 7.463 4.733 0.00 0.00 +0.008 A ATOM 76 C UNK A 0 -0.805 5.120 3.141 0.00 0.00 +0.029 A ENDBRANCH 64 67 ENDBRANCH 8 64 BRANCH 20 77 ATOM 77 C UNK A 0 3.131 0.663 -1.851 0.00 0.00 +0.131 C BRANCH 77 78 ATOM 78 N UNK A 0 4.564 0.781 -2.245 0.00 0.00 -0.171 NA BRANCH 78 79 ATOM 79 S UNK A 0 4.997 1.799 -3.522 0.00 0.00 +0.033 S ATOM 80 O UNK A 0 6.384 1.514 -3.836 0.00 0.00 -0.158 OA ATOM 81 O UNK A 0 3.958 1.706 -4.527 0.00 0.00 -0.158 OA BRANCH 79 82 ATOM 82 C UNK A 0 4.922 3.405 -2.737 0.00 0.00 +0.188 C BRANCH 82 83 ATOM 83 C UNK A 0 5.585 4.516 -3.563 0.00 0.00 +0.005 C ATOM 84 C UNK A 0 5.803 5.751 -2.685 0.00 0.00 +0.009 C ATOM 85 C UNK A 0 4.749 4.900 -4.785 0.00 0.00 +0.009 C ENDBRANCH 82 83 ENDBRANCH 79 82 ENDBRANCH 78 79 BRANCH 78 86 ATOM 86 C UNK A 0 5.339 -0.479 -2.121 0.00 0.00 +0.204 C BRANCH 86 87 ATOM 87 C UNK A 0 6.422 -0.287 -1.067 0.00 0.00 +0.229 C ATOM 88 N LEU A 1 7.545 0.370 -1.525 0.00 0.00 -0.303 N ATOM 89 H LEU A 1 7.540 0.650 -2.506 0.00 0.00 +0.149 HD ATOM 90 O UNK A 0 6.240 -0.648 0.092 0.00 0.00 -0.274 OA BRANCH 88 91 ATOM 91 CA LEU A 1 8.856 0.321 -0.859 0.00 0.00 +0.159 C BRANCH 91 92 ATOM 92 C LEU A 1 9.514 -1.016 -1.265 0.00 0.00 +0.234 C ATOM 93 N UNK A 2 10.845 -0.919 -1.609 0.00 0.00 -0.307 N ATOM 94 H UNK A 2 11.345 -0.042 -1.460 0.00 0.00 +0.149 HD ATOM 95 O LEU A 1 8.899 -2.084 -1.320 0.00 0.00 -0.274 OA BRANCH 93 96 ATOM 96 C UNK A 2 11.633 -2.096 -1.999 0.00 0.00 +0.114 C BRANCH 96 97 ATOM 97 C UNK A 2 11.186 -2.649 -3.367 0.00 0.00 +0.179 C BRANCH 97 98 ATOM 98 O UNK A 2 11.533 -1.740 -4.420 0.00 0.00 -0.393 OA ATOM 99 H UNK A 2 10.970 -1.972 -5.181 0.00 0.00 +0.209 HD ENDBRANCH 97 98 ENDBRANCH 96 97 BRANCH 96 100 ATOM 100 C UNK A 2 13.148 -1.786 -2.039 0.00 0.00 +0.134 C BRANCH 100 101 ATOM 101 N UNK A 2 13.666 -1.398 -0.684 0.00 0.00 -0.171 NA BRANCH 101 102 ATOM 102 S UNK A 2 13.928 0.250 -0.412 0.00 0.00 +0.029 S ATOM 103 O UNK A 2 12.816 0.974 -1.004 0.00 0.00 -0.158 OA ATOM 104 O UNK A 2 14.271 0.421 0.983 0.00 0.00 -0.158 OA ATOM 105 C UNK A 2 15.390 0.589 -1.378 0.00 0.00 +0.215 C ENDBRANCH 101 102 BRANCH 101 106 ATOM 106 C UNK A 2 14.661 -2.332 -0.096 0.00 0.00 +0.204 C BRANCH 106 107 ATOM 107 C UNK A 2 14.200 -3.773 0.097 0.00 0.00 +0.229 C ATOM 108 N UNK A 2 14.993 -4.500 0.958 0.00 0.00 -0.303 N ATOM 109 H UNK A 2 15.742 -4.052 1.484 0.00 0.00 +0.149 HD ATOM 110 O UNK A 2 13.251 -4.280 -0.491 0.00 0.00 -0.274 OA BRANCH 108 111 ATOM 111 C UNK A 2 14.670 -5.865 1.366 0.00 0.00 +0.156 C ATOM 112 C UNK A 2 14.865 -6.874 0.238 0.00 0.00 +0.038 C BRANCH 111 113 ATOM 113 C UNK A 2 15.591 -6.216 2.547 0.00 0.00 +0.231 C ATOM 114 O UNK A 2 16.623 -5.595 2.786 0.00 0.00 -0.274 OA ATOM 115 N UNK A 2 15.226 -7.305 3.285 0.00 0.00 -0.328 N ATOM 116 H UNK A 2 15.803 -7.559 4.080 0.00 0.00 +0.145 HD ATOM 117 H UNK A 2 14.341 -7.779 3.167 0.00 0.00 +0.145 HD ENDBRANCH 111 113 ENDBRANCH 108 111 ENDBRANCH 106 107 ENDBRANCH 101 106 ENDBRANCH 100 101 ENDBRANCH 96 100 ENDBRANCH 93 96 ENDBRANCH 91 92 BRANCH 91 118 ATOM 118 CB LEU A 1 8.796 0.560 0.661 0.00 0.00 +0.034 C BRANCH 118 119 ATOM 119 CG LEU A 1 10.149 0.880 1.329 0.00 0.00 -0.015 C ATOM 120 CD2 LEU A 1 10.851 -0.384 1.829 0.00 0.00 +0.007 C ATOM 121 CD1 LEU A 1 9.939 1.830 2.514 0.00 0.00 +0.007 C ENDBRANCH 118 119 ENDBRANCH 91 118 ENDBRANCH 88 91 ENDBRANCH 86 87 ENDBRANCH 78 86 ENDBRANCH 77 78 ENDBRANCH 20 77 BRANCH 6 122 ATOM 122 C UNK A 0 -6.914 1.811 1.687 0.00 0.00 +0.058 C BRANCH 122 123 ATOM 123 C UNK A 0 -7.356 2.470 0.403 0.00 0.00 -0.045 A ATOM 124 C UNK A 0 -6.963 1.982 -0.851 0.00 0.00 +0.007 A ATOM 125 C UNK A 0 -7.431 2.582 -2.020 0.00 0.00 +0.045 A ATOM 126 C UNK A 0 -8.291 3.670 -1.944 0.00 0.00 +0.117 A ATOM 127 C UNK A 0 -8.700 4.167 -0.714 0.00 0.00 +0.045 A ATOM 128 C UNK A 0 -8.234 3.567 0.458 0.00 0.00 +0.007 A BRANCH 126 129 ATOM 129 O UNK A 0 -8.732 4.215 -3.114 0.00 0.00 -0.507 OA ATOM 130 H UNK A 0 -9.282 4.991 -2.911 0.00 0.00 +0.292 HD ENDBRANCH 126 129 ENDBRANCH 122 123 ENDBRANCH 6 122 TORSDOF 39