REMARK Name = BDB060491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -4.330 0.750 -0.078 0.00 0.00 +0.159 C ATOM 2 C UNK A 0 -3.291 -0.102 -0.858 0.00 0.00 +0.234 C ATOM 3 O UNK A 0 -2.483 0.441 -1.618 0.00 0.00 -0.274 OA ATOM 4 N UNK A 0 -3.152 -1.446 -0.648 0.00 0.00 -0.309 N ATOM 5 H UNK A 0 -2.441 -1.857 -1.251 0.00 0.00 +0.149 HD ATOM 6 C UNK A 0 -3.986 -2.396 0.090 0.00 0.00 +0.093 C ATOM 7 C UNK A 0 -3.175 -3.407 0.951 0.00 0.00 +0.132 C ATOM 8 N UNK A 0 -1.714 -3.498 0.661 0.00 0.00 -0.166 NA ATOM 9 C UNK A 0 -0.859 -3.517 1.875 0.00 0.00 +0.205 C ATOM 10 C UNK A 0 -0.473 -2.076 2.191 0.00 0.00 +0.229 C ATOM 11 O UNK A 0 -1.325 -1.228 2.470 0.00 0.00 -0.274 OA ATOM 12 N UNK A 0 0.826 -1.673 2.126 0.00 0.00 -0.303 N ATOM 13 H UNK A 0 0.887 -0.687 2.361 0.00 0.00 +0.149 HD ATOM 14 C UNK A 0 2.014 -2.458 2.451 0.00 0.00 +0.156 C ATOM 15 C UNK A 0 2.595 -3.257 1.295 0.00 0.00 +0.038 C ATOM 16 C UNK A 0 3.046 -1.514 3.097 0.00 0.00 +0.233 C ATOM 17 O UNK A 0 3.449 -1.723 4.244 0.00 0.00 -0.274 OA ATOM 18 N UNK A 0 3.531 -0.415 2.453 0.00 0.00 -0.310 N ATOM 19 H UNK A 0 4.150 0.114 3.063 0.00 0.00 +0.149 HD ATOM 20 C UNK A 0 3.505 0.001 1.030 0.00 0.00 +0.089 C ATOM 21 C UNK A 0 2.673 1.297 0.909 0.00 0.00 +0.023 C ATOM 22 C UNK A 0 1.442 1.126 0.011 0.00 0.00 +0.003 C ATOM 23 C UNK A 0 0.570 2.381 -0.099 0.00 0.00 +0.019 C ATOM 24 C UNK A 0 0.082 2.901 1.254 0.00 0.00 +0.104 C ATOM 25 N UNK A 0 -1.195 3.575 1.141 0.00 0.00 -0.315 N ATOM 26 H UNK A 0 -1.212 4.551 0.860 0.00 0.00 +0.149 HD ATOM 27 C UNK A 0 -2.436 3.001 1.180 0.00 0.00 +0.213 C ATOM 28 O UNK A 0 -3.425 3.691 0.949 0.00 0.00 -0.276 OA ATOM 29 C UNK A 0 -2.515 1.534 1.565 0.00 0.00 +0.098 C ATOM 30 C UNK A 0 -3.903 0.914 1.393 0.00 0.00 +0.041 C ENDROOT BRANCH 1 32 ATOM 31 C UNK A 0 -6.809 0.809 0.220 0.00 0.00 +0.229 C ATOM 32 N UNK A 0 -5.673 0.173 -0.245 0.00 0.00 -0.303 N ATOM 33 H UNK A 0 -5.811 -0.287 -1.145 0.00 0.00 +0.149 HD ATOM 34 O UNK A 0 -6.810 1.781 0.967 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C UNK A 0 -8.115 0.174 -0.237 0.00 0.00 +0.204 C BRANCH 35 36 ATOM 36 N UNK A 0 -8.729 0.763 -1.459 0.00 0.00 -0.171 NA BRANCH 36 37 ATOM 37 S UNK A 0 -7.769 0.648 -2.860 0.00 0.00 +0.029 S ATOM 38 O UNK A 0 -6.899 -0.496 -2.695 0.00 0.00 -0.158 OA ATOM 39 O UNK A 0 -7.244 1.957 -3.174 0.00 0.00 -0.158 OA ATOM 40 C UNK A 0 -8.999 0.225 -4.073 0.00 0.00 +0.215 C ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 C UNK A 0 -9.388 2.097 -1.246 0.00 0.00 +0.132 C BRANCH 41 42 ATOM 42 C UNK A 0 -10.627 2.042 -0.306 0.00 0.00 +0.093 C BRANCH 42 44 ATOM 43 C UNK A 0 -10.841 4.529 0.002 0.00 0.00 +0.236 C ATOM 44 N UNK A 0 -11.396 3.304 -0.304 0.00 0.00 -0.309 N ATOM 45 H UNK A 0 -12.380 3.215 -0.068 0.00 0.00 +0.149 HD ATOM 46 O UNK A 0 -9.635 4.701 0.155 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C UNK A 0 -11.844 5.694 0.115 0.00 0.00 +0.187 C BRANCH 47 50 ATOM 48 C UNK A 0 -10.948 8.703 2.294 0.00 0.00 +0.109 C ATOM 49 C UNK A 0 -11.820 7.799 1.470 0.00 0.00 +0.211 C ATOM 50 N UNK A 0 -11.176 6.717 0.936 0.00 0.00 -0.302 N ATOM 51 H UNK A 0 -10.177 6.590 1.085 0.00 0.00 +0.150 HD ATOM 52 O UNK A 0 -13.019 8.008 1.297 0.00 0.00 -0.276 OA ENDBRANCH 47 50 BRANCH 47 53 ATOM 53 C UNK A 0 -12.284 6.272 -1.252 0.00 0.00 +0.141 C ATOM 54 C UNK A 0 -12.464 5.257 -2.373 0.00 0.00 +0.040 C BRANCH 53 55 ATOM 55 O UNK A 0 -13.559 6.926 -1.122 0.00 0.00 -0.390 OA ATOM 56 H UNK A 0 -13.516 7.494 -0.321 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 -11.565 0.872 -0.706 0.00 0.00 +0.060 C BRANCH 57 58 ATOM 58 C UNK A 0 -12.692 0.672 0.266 0.00 0.00 -0.021 A ATOM 59 C UNK A 0 -14.046 1.121 0.127 0.00 0.00 +0.003 A ATOM 60 C UNK A 0 -14.728 0.755 1.287 0.00 0.00 +0.047 A ATOM 61 C UNK A 0 -16.076 1.067 1.505 0.00 0.00 +0.026 A ATOM 62 C UNK A 0 -16.746 1.776 0.506 0.00 0.00 +0.002 A ATOM 63 C UNK A 0 -16.096 2.151 -0.668 0.00 0.00 +0.001 A ATOM 64 N UNK A 0 -13.835 0.081 2.088 0.00 0.00 -0.360 N ATOM 65 H UNK A 0 -14.060 -0.309 2.992 0.00 0.00 +0.165 HD ATOM 66 C UNK A 0 -14.750 1.827 -0.872 0.00 0.00 +0.010 A ATOM 67 C UNK A 0 -12.608 0.026 1.485 0.00 0.00 +0.087 A ENDBRANCH 57 58 ENDBRANCH 42 57 ENDBRANCH 41 42 ENDBRANCH 36 41 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 32 BRANCH 8 68 ATOM 68 S UNK A 0 -1.166 -4.315 -0.705 0.00 0.00 +0.061 S ATOM 69 O UNK A 0 -1.890 -3.792 -1.843 0.00 0.00 -0.153 OA ATOM 70 O UNK A 0 0.279 -4.333 -0.690 0.00 0.00 -0.153 OA BRANCH 68 71 ATOM 71 C UNK A 0 -1.708 -5.989 -0.447 0.00 0.00 +0.106 A ATOM 72 C UNK A 0 -1.062 -6.790 0.500 0.00 0.00 +0.037 A ATOM 73 C UNK A 0 -1.476 -8.117 0.697 0.00 0.00 -0.016 A ATOM 74 C UNK A 0 -2.533 -8.641 -0.086 0.00 0.00 -0.018 A ATOM 75 C UNK A 0 -2.940 -9.970 0.109 0.00 0.00 +0.008 A ATOM 76 C UNK A 0 -2.317 -10.772 1.066 0.00 0.00 +0.001 A ATOM 77 C UNK A 0 -1.277 -10.257 1.835 0.00 0.00 +0.001 A ATOM 78 C UNK A 0 -3.148 -7.827 -1.051 0.00 0.00 +0.010 A ATOM 79 C UNK A 0 -0.857 -8.939 1.651 0.00 0.00 +0.008 A ATOM 80 C UNK A 0 -2.736 -6.508 -1.236 0.00 0.00 +0.029 A ENDBRANCH 68 71 ENDBRANCH 8 68 BRANCH 20 81 ATOM 81 C UNK A 0 4.982 0.183 0.578 0.00 0.00 +0.131 C BRANCH 81 82 ATOM 82 N UNK A 0 5.300 0.243 -0.884 0.00 0.00 -0.171 NA BRANCH 82 83 ATOM 83 S UNK A 0 4.835 -1.023 -1.907 0.00 0.00 +0.033 S ATOM 84 O UNK A 0 3.393 -1.096 -1.851 0.00 0.00 -0.158 OA ATOM 85 O UNK A 0 5.499 -0.802 -3.175 0.00 0.00 -0.158 OA BRANCH 83 86 ATOM 86 C UNK A 0 5.500 -2.526 -1.179 0.00 0.00 +0.188 C BRANCH 86 87 ATOM 87 C UNK A 0 6.999 -2.754 -1.413 0.00 0.00 +0.005 C ATOM 88 C UNK A 0 7.853 -2.071 -0.348 0.00 0.00 +0.009 C ATOM 89 C UNK A 0 7.301 -4.257 -1.411 0.00 0.00 +0.009 C ENDBRANCH 86 87 ENDBRANCH 83 86 ENDBRANCH 82 83 BRANCH 82 90 ATOM 90 C UNK A 0 5.111 1.581 -1.537 0.00 0.00 +0.204 C BRANCH 90 91 ATOM 91 C UNK A 0 5.622 2.797 -0.786 0.00 0.00 +0.229 C ATOM 92 N LEU A 1 6.924 2.843 -0.382 0.00 0.00 -0.303 N ATOM 93 H LEU A 1 7.163 3.685 0.136 0.00 0.00 +0.149 HD ATOM 94 O UNK A 0 4.899 3.766 -0.544 0.00 0.00 -0.274 OA BRANCH 92 95 ATOM 95 CA LEU A 1 8.053 2.065 -0.895 0.00 0.00 +0.159 C BRANCH 95 96 ATOM 96 C LEU A 1 9.051 1.918 0.273 0.00 0.00 +0.234 C ATOM 97 N UNK A 2 10.015 0.943 0.105 0.00 0.00 -0.307 N ATOM 98 H UNK A 2 9.825 0.220 -0.578 0.00 0.00 +0.149 HD ATOM 99 O LEU A 1 9.007 2.627 1.280 0.00 0.00 -0.274 OA BRANCH 97 100 ATOM 100 C UNK A 2 10.915 0.590 1.214 0.00 0.00 +0.114 C BRANCH 100 101 ATOM 101 C UNK A 2 10.257 -0.464 2.133 0.00 0.00 +0.179 C BRANCH 101 102 ATOM 102 O UNK A 2 8.925 -0.088 2.495 0.00 0.00 -0.393 OA ATOM 103 H UNK A 2 8.941 0.868 2.703 0.00 0.00 +0.209 HD ENDBRANCH 101 102 ENDBRANCH 100 101 BRANCH 100 104 ATOM 104 C UNK A 2 12.278 0.121 0.673 0.00 0.00 +0.134 C BRANCH 104 105 ATOM 105 N UNK A 2 13.290 0.059 1.754 0.00 0.00 -0.171 NA BRANCH 105 106 ATOM 106 S UNK A 2 13.994 -1.425 2.109 0.00 0.00 +0.029 S ATOM 107 O UNK A 2 14.740 -1.276 3.340 0.00 0.00 -0.158 OA ATOM 108 O UNK A 2 12.948 -2.420 1.991 0.00 0.00 -0.158 OA ATOM 109 C UNK A 2 15.156 -1.692 0.786 0.00 0.00 +0.215 C ENDBRANCH 105 106 BRANCH 105 110 ATOM 110 C UNK A 2 14.077 1.292 1.989 0.00 0.00 +0.204 C BRANCH 110 111 ATOM 111 C UNK A 2 14.800 1.848 0.769 0.00 0.00 +0.229 C ATOM 112 N UNK A 2 15.046 3.198 0.830 0.00 0.00 -0.303 N ATOM 113 H UNK A 2 14.931 3.707 1.705 0.00 0.00 +0.149 HD ATOM 114 O UNK A 2 15.125 1.160 -0.196 0.00 0.00 -0.274 OA BRANCH 112 115 ATOM 115 C UNK A 2 15.715 3.926 -0.243 0.00 0.00 +0.156 C ATOM 116 C UNK A 2 14.717 4.326 -1.325 0.00 0.00 +0.038 C BRANCH 115 117 ATOM 117 C UNK A 2 16.381 5.164 0.382 0.00 0.00 +0.231 C ATOM 118 O UNK A 2 16.253 5.458 1.570 0.00 0.00 -0.274 OA ATOM 119 N UNK A 2 17.135 5.938 -0.449 0.00 0.00 -0.328 N ATOM 120 H UNK A 2 17.621 6.722 -0.034 0.00 0.00 +0.145 HD ATOM 121 H UNK A 2 17.406 5.646 -1.378 0.00 0.00 +0.145 HD ENDBRANCH 115 117 ENDBRANCH 112 115 ENDBRANCH 110 111 ENDBRANCH 105 110 ENDBRANCH 104 105 ENDBRANCH 100 104 ENDBRANCH 97 100 ENDBRANCH 95 96 BRANCH 95 122 ATOM 122 CB LEU A 1 8.678 2.797 -2.093 0.00 0.00 +0.034 C BRANCH 122 123 ATOM 123 CG LEU A 1 9.596 1.952 -2.999 0.00 0.00 -0.015 C ATOM 124 CD2 LEU A 1 10.223 2.851 -4.069 0.00 0.00 +0.007 C ATOM 125 CD1 LEU A 1 8.850 0.797 -3.672 0.00 0.00 +0.007 C ENDBRANCH 122 123 ENDBRANCH 95 122 ENDBRANCH 92 95 ENDBRANCH 90 91 ENDBRANCH 82 90 ENDBRANCH 81 82 ENDBRANCH 20 81 BRANCH 6 126 ATOM 126 C UNK A 0 -4.974 -3.113 -0.863 0.00 0.00 +0.058 C BRANCH 126 127 ATOM 127 C UNK A 0 -6.042 -3.954 -0.191 0.00 0.00 -0.045 A ATOM 128 C UNK A 0 -6.378 -5.205 -0.736 0.00 0.00 +0.007 A ATOM 129 C UNK A 0 -7.359 -6.004 -0.144 0.00 0.00 +0.045 A ATOM 130 C UNK A 0 -8.014 -5.551 0.993 0.00 0.00 +0.117 A ATOM 131 C UNK A 0 -7.716 -4.308 1.534 0.00 0.00 +0.045 A ATOM 132 C UNK A 0 -6.742 -3.506 0.938 0.00 0.00 +0.007 A BRANCH 130 133 ATOM 133 O UNK A 0 -8.975 -6.297 1.607 0.00 0.00 -0.507 OA ATOM 134 H UNK A 0 -9.050 -7.148 1.144 0.00 0.00 +0.292 HD ENDBRANCH 130 133 ENDBRANCH 126 127 ENDBRANCH 6 126 TORSDOF 39