REMARK Name = BDB047015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 3 0.253 3.859 -0.733 0.00 0.00 +0.184 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 3 1.362 2.959 -1.343 0.00 0.00 +0.236 C ATOM 3 N UNK A 3 2.658 3.279 -1.015 0.00 0.00 -0.302 N ATOM 4 H UNK A 3 2.775 3.602 -0.052 0.00 0.00 +0.150 HD ATOM 5 O UNK A 3 1.088 2.047 -2.129 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C UNK A 3 3.809 2.601 -1.615 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C UNK A 3 4.129 1.284 -0.874 0.00 0.00 +0.234 C ATOM 8 N UNK A 3 4.767 0.357 -1.676 0.00 0.00 -0.302 N ATOM 9 H UNK A 3 4.737 0.486 -2.683 0.00 0.00 +0.150 HD ATOM 10 O UNK A 3 3.932 1.139 0.329 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C UNK A 3 5.386 -0.871 -1.167 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C UNK A 3 6.729 -0.431 -0.536 0.00 0.00 +0.231 C ATOM 13 O UNK A 3 7.787 -0.306 -1.159 0.00 0.00 -0.274 OA ATOM 14 N UNK A 3 6.668 -0.032 0.764 0.00 0.00 -0.328 N ATOM 15 H UNK A 3 7.522 0.126 1.275 0.00 0.00 +0.145 HD ATOM 16 H UNK A 3 5.843 -0.265 1.323 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C UNK A 3 5.617 -1.851 -2.330 0.00 0.00 +0.032 C BRANCH 17 18 ATOM 18 C UNK A 3 5.700 -3.334 -1.948 0.00 0.00 +0.004 C BRANCH 18 19 ATOM 19 C UNK A 3 6.878 -3.741 -1.058 0.00 0.00 +0.019 C BRANCH 19 20 ATOM 20 C UNK A 3 6.903 -5.266 -0.909 0.00 0.00 +0.103 C BRANCH 20 21 ATOM 21 N UNK A 3 7.836 -5.733 0.120 0.00 0.00 -0.326 N ATOM 22 H UNK A 3 8.805 -5.671 -0.178 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C UNK A 3 7.618 -6.885 0.827 0.00 0.00 +0.135 C ATOM 24 S UNK A 3 8.841 -8.006 0.981 0.00 0.00 -0.019 S BRANCH 23 25 ATOM 25 N UNK A 3 6.388 -7.130 1.369 0.00 0.00 -0.297 N ATOM 26 H UNK A 3 6.187 -8.115 1.519 0.00 0.00 +0.154 HD BRANCH 25 27 ATOM 27 C UNK A 3 5.443 -6.196 1.825 0.00 0.00 +0.033 A ATOM 28 C UNK A 3 5.822 -4.909 2.196 0.00 0.00 +0.038 A ATOM 29 C UNK A 3 4.850 -3.955 2.504 0.00 0.00 +0.068 A ATOM 30 C UNK A 3 3.482 -4.272 2.407 0.00 0.00 -0.002 A ATOM 31 C UNK A 3 3.117 -5.603 2.163 0.00 0.00 +0.011 A ATOM 32 C UNK A 3 4.099 -6.567 1.896 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C UNK A 3 2.457 -3.195 2.390 0.00 0.00 +0.004 A ATOM 34 C UNK A 3 2.023 -2.590 1.098 0.00 0.00 +0.026 A ATOM 35 C UNK A 3 1.426 -1.335 1.101 0.00 0.00 +0.140 A ATOM 36 C UNK A 3 1.144 -0.666 -0.088 0.00 0.00 +0.092 A ATOM 37 C UNK A 3 1.404 -1.280 -1.304 0.00 0.00 +0.120 A ATOM 38 C UNK A 3 1.917 -2.567 -1.338 0.00 0.00 +0.046 A ATOM 39 O UNK A 3 1.089 -0.689 2.256 0.00 0.00 -0.455 OA ATOM 40 C UNK A 3 1.282 -1.336 3.466 0.00 0.00 +0.140 A ATOM 41 C UNK A 3 0.853 -0.723 4.573 0.00 0.00 +0.097 A ATOM 42 C UNK A 3 1.083 -1.303 5.907 0.00 0.00 +0.183 A ATOM 43 O UNK A 3 0.609 -0.761 6.903 0.00 0.00 -0.288 OA ATOM 44 C UNK A 3 1.895 -2.535 5.986 0.00 0.00 +0.051 A ATOM 45 C UNK A 3 2.341 -3.132 4.869 0.00 0.00 +0.016 A ATOM 46 C UNK A 3 2.233 -3.216 -0.143 0.00 0.00 +0.016 A ATOM 47 C UNK A 3 2.033 -2.598 3.533 0.00 0.00 +0.026 A BRANCH 37 48 ATOM 48 O UNK A 3 1.167 -0.649 -2.488 0.00 0.00 -0.507 OA ATOM 49 H UNK A 3 0.925 0.288 -2.302 0.00 0.00 +0.292 HD ENDBRANCH 37 48 ENDBRANCH 30 33 BRANCH 29 50 ATOM 50 C UNK A 3 5.324 -2.600 2.857 0.00 0.00 +0.337 C ATOM 51 O UNK A 3 5.029 -1.586 2.255 0.00 0.00 -0.245 OA BRANCH 50 52 ATOM 52 O UNK A 3 6.126 -2.614 3.940 0.00 0.00 -0.477 OA ATOM 53 H UNK A 3 6.274 -3.491 4.345 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 29 50 ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 54 ATOM 54 C UNK A 3 5.021 3.564 -1.578 0.00 0.00 +0.043 C BRANCH 54 55 ATOM 55 C UNK A 3 6.410 2.978 -1.860 0.00 0.00 +0.123 C BRANCH 55 56 ATOM 56 C UNK A 3 6.491 2.280 -3.192 0.00 0.00 +0.305 C ATOM 57 O UNK A 3 5.697 2.465 -4.104 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O UNK A 3 7.515 1.407 -3.309 0.00 0.00 -0.481 OA ATOM 59 H UNK A 3 7.949 1.148 -2.458 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 6 54 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 61 ATOM 60 C UNK A 2 -1.193 2.683 0.998 0.00 0.00 +0.234 C ATOM 61 N UNK A 3 -0.894 3.062 -0.274 0.00 0.00 -0.301 N ATOM 62 H UNK A 3 -1.320 2.498 -1.008 0.00 0.00 +0.150 HD ATOM 63 O UNK A 2 -0.572 3.084 1.982 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C UNK A 2 -2.463 1.796 1.191 0.00 0.00 +0.159 C BRANCH 64 66 ATOM 65 C PHE A 1 -2.680 0.468 -0.897 0.00 0.00 +0.234 C ATOM 66 N UNK A 2 -3.240 1.303 0.048 0.00 0.00 -0.302 N ATOM 67 H UNK A 2 -4.237 1.185 0.188 0.00 0.00 +0.150 HD ATOM 68 O PHE A 1 -1.481 0.507 -1.129 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 CA PHE A 1 -3.677 -0.447 -1.634 0.00 0.00 +0.163 C BRANCH 69 71 ATOM 70 C PHE A 1 -5.761 -0.044 -2.915 0.00 0.00 +0.234 C ATOM 71 N PHE A 1 -4.572 0.426 -2.399 0.00 0.00 -0.302 N ATOM 72 H PHE A 1 -4.224 1.325 -2.712 0.00 0.00 +0.150 HD ATOM 73 O PHE A 1 -6.208 -1.144 -2.607 0.00 0.00 -0.274 OA BRANCH 70 75 ATOM 74 CB PHE A 1 -6.780 0.213 -5.200 0.00 0.00 +0.038 C ATOM 75 CA PHE A 1 -6.499 0.912 -3.877 0.00 0.00 +0.156 C BRANCH 75 76 ATOM 76 N PHE A 1 -5.761 2.156 -4.090 0.00 0.00 -0.303 N ATOM 77 H PHE A 1 -4.834 2.094 -4.496 0.00 0.00 +0.149 HD ATOM 78 C PHE A 1 -6.421 3.356 -4.279 0.00 0.00 +0.234 C ATOM 79 O PHE A 1 -7.644 3.439 -4.352 0.00 0.00 -0.274 OA BRANCH 78 80 ATOM 80 CA PHE A 1 -5.516 4.591 -4.440 0.00 0.00 +0.163 C BRANCH 80 81 ATOM 81 N PHE A 1 -4.305 4.433 -3.618 0.00 0.00 -0.300 N ATOM 82 H PHE A 1 -3.489 4.010 -4.043 0.00 0.00 +0.150 HD ATOM 83 C UNK A 0 -4.162 4.655 -2.277 0.00 0.00 +0.245 C ATOM 84 O UNK A 0 -3.108 4.395 -1.710 0.00 0.00 -0.270 OA BRANCH 83 85 ATOM 85 C UNK A 0 -5.275 5.221 -1.497 0.00 0.00 +0.037 A ATOM 86 C UNK A 0 -5.183 6.546 -1.063 0.00 0.00 +0.014 A ATOM 87 C UNK A 0 -6.214 7.096 -0.295 0.00 0.00 +0.016 A ATOM 88 C UNK A 0 -7.324 6.316 0.034 0.00 0.00 +0.018 A ATOM 89 BR UNK A 0 -8.719 7.061 1.072 0.00 0.00 -0.050 Br ATOM 90 C UNK A 0 -7.407 4.986 -0.384 0.00 0.00 +0.016 A ATOM 91 C UNK A 0 -6.372 4.431 -1.144 0.00 0.00 +0.014 A ENDBRANCH 83 85 ENDBRANCH 80 81 BRANCH 80 92 ATOM 92 CB PHE A 1 -5.194 4.868 -5.920 0.00 0.00 +0.067 C BRANCH 92 93 ATOM 93 CG PHE A 1 -4.304 3.842 -6.593 0.00 0.00 -0.045 A ATOM 94 CD2 PHE A 1 -4.857 2.724 -7.229 0.00 0.00 +0.004 A ATOM 95 CE2 PHE A 1 -4.035 1.745 -7.783 0.00 0.00 +0.000 A ATOM 96 CZ PHE A 1 -2.651 1.878 -7.713 0.00 0.00 +0.000 A ATOM 97 CE1 PHE A 1 -2.088 2.998 -7.106 0.00 0.00 +0.000 A ATOM 98 CD1 PHE A 1 -2.910 3.980 -6.555 0.00 0.00 +0.004 A ENDBRANCH 92 93 ENDBRANCH 80 92 ENDBRANCH 78 80 ENDBRANCH 75 76 ENDBRANCH 70 75 ENDBRANCH 69 71 BRANCH 69 99 ATOM 99 CB PHE A 1 -2.959 -1.475 -2.530 0.00 0.00 +0.067 C BRANCH 99 100 ATOM 100 CG PHE A 1 -2.317 -2.681 -1.862 0.00 0.00 -0.045 A ATOM 101 CD2 PHE A 1 -2.175 -2.834 -0.476 0.00 0.00 +0.007 A ATOM 102 CE2 PHE A 1 -1.559 -3.972 0.058 0.00 0.00 +0.045 A ATOM 103 CZ PHE A 1 -1.090 -4.966 -0.787 0.00 0.00 +0.117 A ATOM 104 CE1 PHE A 1 -1.217 -4.839 -2.164 0.00 0.00 +0.045 A ATOM 105 CD1 PHE A 1 -1.821 -3.697 -2.697 0.00 0.00 +0.007 A BRANCH 103 106 ATOM 106 OH PHE A 1 -0.502 -6.060 -0.225 0.00 0.00 -0.507 OA ATOM 107 HH PHE A 1 -0.320 -6.696 -0.936 0.00 0.00 +0.292 HD ENDBRANCH 103 106 ENDBRANCH 99 100 ENDBRANCH 69 99 ENDBRANCH 65 69 ENDBRANCH 64 66 BRANCH 64 108 ATOM 108 C UNK A 2 -2.157 0.656 2.190 0.00 0.00 +0.032 C BRANCH 108 109 ATOM 109 C UNK A 2 -3.318 0.380 3.155 0.00 0.00 +0.000 C BRANCH 109 110 ATOM 110 C UNK A 2 -2.992 0.682 4.629 0.00 0.00 -0.018 C BRANCH 110 111 ATOM 111 C UNK A 2 -2.630 2.150 4.874 0.00 0.00 -0.076 C BRANCH 111 112 ATOM 112 N UNK A 2 -2.429 2.505 6.358 0.00 0.00 +0.374 N ATOM 113 C UNK A 2 -1.931 3.953 6.422 0.00 0.00 -0.093 C ATOM 114 C UNK A 2 -3.728 2.410 7.142 0.00 0.00 -0.093 C ATOM 115 C UNK A 2 -1.370 1.619 7.015 0.00 0.00 -0.093 C ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 64 108 ENDBRANCH 60 64 ENDBRANCH 1 61 BRANCH 1 116 ATOM 116 C UNK A 3 0.740 4.957 0.223 0.00 0.00 +0.187 C BRANCH 116 117 ATOM 117 O UNK A 3 1.522 4.440 1.298 0.00 0.00 -0.393 OA ATOM 118 H UNK A 3 0.896 3.917 1.849 0.00 0.00 +0.209 HD ENDBRANCH 116 117 ENDBRANCH 1 116 TORSDOF 43