REMARK Name = BDB060492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -4.350 0.253 1.806 0.00 0.00 +0.159 C ATOM 2 C UNK A 0 -4.966 -0.647 2.888 0.00 0.00 +0.234 C ATOM 3 O UNK A 0 -5.462 -0.159 3.909 0.00 0.00 -0.274 OA ATOM 4 N UNK A 0 -5.126 -1.988 2.699 0.00 0.00 -0.309 N ATOM 5 H UNK A 0 -5.610 -2.415 3.482 0.00 0.00 +0.149 HD ATOM 6 C UNK A 0 -4.619 -2.944 1.687 0.00 0.00 +0.093 C ATOM 7 C UNK A 0 -3.076 -3.033 1.715 0.00 0.00 +0.132 C ATOM 8 N UNK A 0 -2.495 -4.225 0.993 0.00 0.00 -0.166 NA ATOM 9 C UNK A 0 -1.110 -3.907 0.472 0.00 0.00 +0.205 C ATOM 10 C UNK A 0 -1.043 -2.908 -0.686 0.00 0.00 +0.229 C ATOM 11 O UNK A 0 -1.958 -2.138 -0.977 0.00 0.00 -0.274 OA ATOM 12 N UNK A 0 0.117 -2.783 -1.409 0.00 0.00 -0.303 N ATOM 13 H UNK A 0 0.017 -2.128 -2.177 0.00 0.00 +0.149 HD ATOM 14 C UNK A 0 1.204 -3.756 -1.493 0.00 0.00 +0.156 C ATOM 15 C UNK A 0 1.995 -3.602 -2.782 0.00 0.00 +0.038 C ATOM 16 C UNK A 0 2.087 -3.785 -0.228 0.00 0.00 +0.233 C ATOM 17 O UNK A 0 2.129 -4.818 0.454 0.00 0.00 -0.274 OA ATOM 18 N UNK A 0 2.825 -2.736 0.220 0.00 0.00 -0.310 N ATOM 19 H UNK A 0 3.229 -2.971 1.120 0.00 0.00 +0.149 HD ATOM 20 C UNK A 0 2.947 -1.337 -0.222 0.00 0.00 +0.089 C ATOM 21 C UNK A 0 1.826 -0.490 0.424 0.00 0.00 +0.023 C ATOM 22 C UNK A 0 1.600 0.853 -0.294 0.00 0.00 +0.003 C ATOM 23 C UNK A 0 0.737 1.850 0.498 0.00 0.00 +0.019 C ATOM 24 C UNK A 0 -0.775 1.690 0.315 0.00 0.00 +0.104 C ATOM 25 N UNK A 0 -1.240 0.397 0.766 0.00 0.00 -0.315 N ATOM 26 H UNK A 0 -0.988 -0.375 0.162 0.00 0.00 +0.149 HD ATOM 27 C UNK A 0 -1.367 0.039 2.076 0.00 0.00 +0.213 C ATOM 28 O UNK A 0 -0.910 -1.034 2.464 0.00 0.00 -0.276 OA ATOM 29 C UNK A 0 -2.149 0.954 2.993 0.00 0.00 +0.098 C ATOM 30 C UNK A 0 -3.496 1.386 2.408 0.00 0.00 +0.041 C ENDROOT BRANCH 1 32 ATOM 31 C UNK A 0 -5.331 1.274 -0.230 0.00 0.00 +0.229 C ATOM 32 N UNK A 0 -5.479 0.824 1.067 0.00 0.00 -0.303 N ATOM 33 H UNK A 0 -6.218 1.250 1.621 0.00 0.00 +0.149 HD ATOM 34 O UNK A 0 -4.293 1.178 -0.879 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C UNK A 0 -6.594 1.853 -0.836 0.00 0.00 +0.204 C BRANCH 35 36 ATOM 36 N UNK A 0 -7.192 3.037 -0.152 0.00 0.00 -0.171 NA BRANCH 36 37 ATOM 37 S UNK A 0 -6.140 4.347 0.172 0.00 0.00 +0.029 S ATOM 38 O UNK A 0 -4.943 3.838 0.799 0.00 0.00 -0.158 OA ATOM 39 O UNK A 0 -6.908 5.388 0.831 0.00 0.00 -0.158 OA ATOM 40 C UNK A 0 -5.704 4.923 -1.460 0.00 0.00 +0.215 C ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 C UNK A 0 -8.516 3.425 -0.747 0.00 0.00 +0.132 C BRANCH 41 42 ATOM 42 C UNK A 0 -9.649 2.447 -0.338 0.00 0.00 +0.093 C BRANCH 42 44 ATOM 43 C UNK A 0 -11.597 2.474 1.210 0.00 0.00 +0.236 C ATOM 44 N UNK A 0 -10.708 3.146 0.398 0.00 0.00 -0.309 N ATOM 45 H UNK A 0 -10.950 4.086 0.101 0.00 0.00 +0.149 HD ATOM 46 O UNK A 0 -11.525 1.264 1.424 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C UNK A 0 -12.700 3.350 1.823 0.00 0.00 +0.187 C BRANCH 47 50 ATOM 48 C UNK A 0 -16.181 1.880 2.392 0.00 0.00 +0.109 C ATOM 49 C UNK A 0 -15.123 2.939 2.254 0.00 0.00 +0.211 C ATOM 50 N UNK A 0 -13.868 2.470 1.984 0.00 0.00 -0.302 N ATOM 51 H UNK A 0 -13.684 1.470 1.964 0.00 0.00 +0.150 HD ATOM 52 O UNK A 0 -15.366 4.134 2.392 0.00 0.00 -0.276 OA ENDBRANCH 47 50 BRANCH 47 53 ATOM 53 C UNK A 0 -12.294 4.014 3.161 0.00 0.00 +0.141 C ATOM 54 C UNK A 0 -10.835 4.445 3.253 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O UNK A 0 -13.072 5.205 3.373 0.00 0.00 -0.390 OA ATOM 56 H UNK A 0 -14.007 4.991 3.150 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 -10.206 1.641 -1.540 0.00 0.00 +0.058 C BRANCH 57 58 ATOM 58 C UNK A 0 -10.834 2.468 -2.642 0.00 0.00 -0.046 A ATOM 59 C UNK A 0 -12.142 2.957 -2.513 0.00 0.00 +0.004 A ATOM 60 C UNK A 0 -12.715 3.727 -3.525 0.00 0.00 +0.000 A ATOM 61 C UNK A 0 -11.992 4.012 -4.680 0.00 0.00 +0.000 A ATOM 62 C UNK A 0 -10.698 3.521 -4.829 0.00 0.00 +0.000 A ATOM 63 C UNK A 0 -10.122 2.750 -3.818 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 -2.487 -5.636 1.988 0.00 0.00 +0.061 S ATOM 65 O UNK A 0 -1.407 -5.490 2.941 0.00 0.00 -0.153 OA ATOM 66 O UNK A 0 -3.841 -5.893 2.431 0.00 0.00 -0.153 OA BRANCH 64 67 ATOM 67 C UNK A 0 -2.062 -6.935 0.855 0.00 0.00 +0.106 A ATOM 68 C UNK A 0 -3.041 -7.412 -0.023 0.00 0.00 +0.037 A ATOM 69 C UNK A 0 -2.746 -8.471 -0.893 0.00 0.00 -0.016 A ATOM 70 C UNK A 0 -1.454 -9.050 -0.869 0.00 0.00 -0.018 A ATOM 71 C UNK A 0 -1.165 -10.118 -1.733 0.00 0.00 +0.008 A ATOM 72 C UNK A 0 -2.137 -10.610 -2.606 0.00 0.00 +0.001 A ATOM 73 C UNK A 0 -3.404 -10.038 -2.635 0.00 0.00 +0.001 A ATOM 74 C UNK A 0 -0.486 -8.554 0.022 0.00 0.00 +0.010 A ATOM 75 C UNK A 0 -3.709 -8.974 -1.782 0.00 0.00 +0.008 A ATOM 76 C UNK A 0 -0.790 -7.507 0.891 0.00 0.00 +0.029 A ENDBRANCH 64 67 ENDBRANCH 8 64 BRANCH 20 77 ATOM 77 C UNK A 0 4.329 -0.770 0.217 0.00 0.00 +0.131 C BRANCH 77 78 ATOM 78 N UNK A 0 5.380 -0.771 -0.826 0.00 0.00 -0.171 NA BRANCH 78 79 ATOM 79 S UNK A 0 6.024 -2.188 -1.462 0.00 0.00 +0.029 S ATOM 80 O UNK A 0 7.096 -1.805 -2.353 0.00 0.00 -0.158 OA ATOM 81 O UNK A 0 4.930 -3.004 -1.935 0.00 0.00 -0.158 OA ATOM 82 C UNK A 0 6.755 -2.964 -0.036 0.00 0.00 +0.215 C ENDBRANCH 78 79 BRANCH 78 83 ATOM 83 C UNK A 0 5.428 0.428 -1.713 0.00 0.00 +0.204 C BRANCH 83 84 ATOM 84 C UNK A 0 6.649 1.280 -1.365 0.00 0.00 +0.229 C ATOM 85 N LEU A 1 7.033 1.175 -0.038 0.00 0.00 -0.303 N ATOM 86 H LEU A 1 6.818 0.264 0.353 0.00 0.00 +0.149 HD ATOM 87 O UNK A 0 7.211 2.019 -2.168 0.00 0.00 -0.274 OA BRANCH 85 88 ATOM 88 CA LEU A 1 8.277 1.778 0.423 0.00 0.00 +0.159 C BRANCH 88 89 ATOM 89 C LEU A 1 9.379 0.859 -0.134 0.00 0.00 +0.234 C ATOM 90 N UNK A 2 10.259 1.492 -0.979 0.00 0.00 -0.307 N ATOM 91 H UNK A 2 10.110 2.480 -1.193 0.00 0.00 +0.149 HD ATOM 92 O LEU A 1 9.402 -0.350 0.096 0.00 0.00 -0.274 OA BRANCH 90 93 ATOM 93 C UNK A 2 11.080 0.755 -1.939 0.00 0.00 +0.114 C BRANCH 93 94 ATOM 94 C UNK A 2 10.194 0.211 -3.079 0.00 0.00 +0.179 C BRANCH 94 95 ATOM 95 O UNK A 2 9.561 1.281 -3.781 0.00 0.00 -0.393 OA ATOM 96 H UNK A 2 8.798 1.569 -3.234 0.00 0.00 +0.209 HD ENDBRANCH 94 95 ENDBRANCH 93 94 BRANCH 93 97 ATOM 97 C UNK A 2 12.199 1.648 -2.524 0.00 0.00 +0.134 C BRANCH 97 98 ATOM 98 N UNK A 2 13.172 2.054 -1.466 0.00 0.00 -0.171 NA BRANCH 98 99 ATOM 99 S UNK A 2 12.855 3.486 -0.618 0.00 0.00 +0.029 S ATOM 100 O UNK A 2 11.497 3.909 -0.902 0.00 0.00 -0.158 OA ATOM 101 O UNK A 2 13.968 4.385 -0.835 0.00 0.00 -0.158 OA ATOM 102 C UNK A 2 12.894 2.926 1.073 0.00 0.00 +0.215 C ENDBRANCH 98 99 BRANCH 98 103 ATOM 103 C UNK A 2 14.588 1.785 -1.817 0.00 0.00 +0.204 C BRANCH 103 104 ATOM 104 C UNK A 2 15.514 1.686 -0.617 0.00 0.00 +0.229 C ATOM 105 N UNK A 2 16.426 2.705 -0.495 0.00 0.00 -0.303 N ATOM 106 H UNK A 2 16.255 3.586 -0.990 0.00 0.00 +0.149 HD ATOM 107 O UNK A 2 15.451 0.756 0.183 0.00 0.00 -0.274 OA BRANCH 105 108 ATOM 108 C UNK A 2 17.394 2.752 0.595 0.00 0.00 +0.156 C ATOM 109 C UNK A 2 18.549 1.790 0.345 0.00 0.00 +0.038 C BRANCH 108 110 ATOM 110 C UNK A 2 17.922 4.189 0.731 0.00 0.00 +0.231 C ATOM 111 O UNK A 2 17.752 5.058 -0.122 0.00 0.00 -0.274 OA ATOM 112 N UNK A 2 18.632 4.462 1.865 0.00 0.00 -0.328 N ATOM 113 H UNK A 2 18.907 5.426 2.000 0.00 0.00 +0.145 HD ATOM 114 H UNK A 2 18.588 3.867 2.682 0.00 0.00 +0.145 HD ENDBRANCH 108 110 ENDBRANCH 105 108 ENDBRANCH 103 104 ENDBRANCH 98 103 ENDBRANCH 97 98 ENDBRANCH 93 97 ENDBRANCH 90 93 ENDBRANCH 88 89 BRANCH 88 115 ATOM 115 CB LEU A 1 8.363 1.807 1.956 0.00 0.00 +0.034 C BRANCH 115 116 ATOM 116 CG LEU A 1 7.591 2.965 2.623 0.00 0.00 -0.015 C ATOM 117 CD2 LEU A 1 7.801 2.914 4.140 0.00 0.00 +0.007 C ATOM 118 CD1 LEU A 1 6.092 2.957 2.316 0.00 0.00 +0.007 C ENDBRANCH 115 116 ENDBRANCH 88 115 ENDBRANCH 85 88 ENDBRANCH 83 84 ENDBRANCH 78 83 ENDBRANCH 77 78 ENDBRANCH 20 77 BRANCH 6 119 ATOM 119 C UNK A 0 -5.181 -2.721 0.267 0.00 0.00 +0.058 C BRANCH 119 120 ATOM 120 C UNK A 0 -6.658 -3.054 0.146 0.00 0.00 -0.045 A ATOM 121 C UNK A 0 -7.643 -2.145 0.561 0.00 0.00 +0.007 A ATOM 122 C UNK A 0 -8.997 -2.461 0.439 0.00 0.00 +0.045 A ATOM 123 C UNK A 0 -9.371 -3.682 -0.104 0.00 0.00 +0.117 A ATOM 124 C UNK A 0 -8.415 -4.602 -0.513 0.00 0.00 +0.045 A ATOM 125 C UNK A 0 -7.059 -4.291 -0.383 0.00 0.00 +0.007 A BRANCH 123 126 ATOM 126 O UNK A 0 -10.705 -3.944 -0.219 0.00 0.00 -0.507 OA ATOM 127 H UNK A 0 -10.814 -4.808 -0.648 0.00 0.00 +0.292 HD ENDBRANCH 123 126 ENDBRANCH 119 120 ENDBRANCH 6 119 TORSDOF 37