REMARK Name = BDB059853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 3 0.063 2.891 -1.817 0.00 0.00 +0.184 C ENDROOT BRANCH 1 3 ATOM 2 C UNK A 2 0.065 0.956 -0.279 0.00 0.00 +0.234 C ATOM 3 N UNK A 3 0.250 2.309 -0.479 0.00 0.00 -0.301 N ATOM 4 H UNK A 3 0.009 2.967 0.254 0.00 0.00 +0.150 HD ATOM 5 O UNK A 2 0.238 0.136 -1.192 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 2 -0.307 0.576 1.175 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C PHE A 1 -2.216 -0.905 2.035 0.00 0.00 +0.234 C ATOM 8 N UNK A 2 -1.245 -0.545 1.139 0.00 0.00 -0.302 N ATOM 9 H UNK A 2 -0.936 -1.351 0.585 0.00 0.00 +0.150 HD ATOM 10 O PHE A 1 -2.581 -2.083 2.041 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA PHE A 1 -2.722 0.129 3.071 0.00 0.00 +0.163 C BRANCH 11 13 ATOM 12 C PHE A 1 -4.135 1.570 1.616 0.00 0.00 +0.234 C ATOM 13 N PHE A 1 -3.072 1.433 2.489 0.00 0.00 -0.302 N ATOM 14 H PHE A 1 -2.770 2.255 2.994 0.00 0.00 +0.150 HD ATOM 15 O PHE A 1 -4.727 0.617 1.122 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA PHE A 1 -4.515 3.031 1.318 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 N PHE A 1 -5.149 3.067 0.004 0.00 0.00 -0.302 N ATOM 18 H PHE A 1 -5.731 2.274 -0.242 0.00 0.00 +0.150 HD ATOM 19 C PHE A 1 -4.816 4.019 -0.929 0.00 0.00 +0.234 C ATOM 20 O PHE A 1 -3.929 4.849 -0.724 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA PHE A 1 -5.688 4.036 -2.208 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 N PHE A 1 -5.312 5.240 -2.964 0.00 0.00 -0.300 N ATOM 23 H PHE A 1 -4.415 5.651 -2.718 0.00 0.00 +0.150 HD ATOM 24 C UNK A 0 -5.943 5.903 -3.977 0.00 0.00 +0.245 C ATOM 25 O UNK A 0 -5.403 6.864 -4.521 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C UNK A 0 -7.280 5.467 -4.431 0.00 0.00 +0.037 A ATOM 27 C UNK A 0 -8.369 5.447 -3.550 0.00 0.00 +0.014 A ATOM 28 C UNK A 0 -9.626 5.064 -4.019 0.00 0.00 +0.016 A ATOM 29 C UNK A 0 -9.792 4.726 -5.364 0.00 0.00 +0.018 A ATOM 30 BR UNK A 0 -11.497 4.203 -5.987 0.00 0.00 -0.050 Br ATOM 31 C UNK A 0 -8.716 4.786 -6.250 0.00 0.00 +0.016 A ATOM 32 C UNK A 0 -7.454 5.158 -5.784 0.00 0.00 +0.014 A ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 33 ATOM 33 CB PHE A 1 -5.649 2.731 -3.018 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 CG PHE A 1 -4.300 2.242 -3.486 0.00 0.00 -0.045 A ATOM 35 CD2 PHE A 1 -3.578 2.937 -4.468 0.00 0.00 +0.004 A ATOM 36 CE2 PHE A 1 -2.383 2.417 -4.973 0.00 0.00 +0.000 A ATOM 37 CZ PHE A 1 -1.893 1.198 -4.499 0.00 0.00 +0.000 A ATOM 38 CE1 PHE A 1 -2.589 0.512 -3.505 0.00 0.00 +0.000 A ATOM 39 CD1 PHE A 1 -3.784 1.028 -3.005 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 21 33 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 41 ATOM 40 C PHE A 1 -4.794 4.022 3.662 0.00 0.00 +0.006 C ATOM 41 C PHE A 1 -5.478 3.597 2.371 0.00 0.00 +0.028 C ENDBRANCH 16 41 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 42 ATOM 42 CB PHE A 1 -3.879 -0.420 3.943 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 CG PHE A 1 -3.392 -0.942 5.278 0.00 0.00 -0.045 A ATOM 44 CD2 PHE A 1 -3.121 -0.059 6.330 0.00 0.00 +0.004 A ATOM 45 CE2 PHE A 1 -2.706 -0.537 7.571 0.00 0.00 +0.000 A ATOM 46 CZ PHE A 1 -2.550 -1.912 7.771 0.00 0.00 +0.000 A ATOM 47 CE1 PHE A 1 -2.822 -2.799 6.732 0.00 0.00 +0.000 A ATOM 48 CD1 PHE A 1 -3.235 -2.320 5.486 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 11 42 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 49 ATOM 49 C UNK A 2 0.925 0.188 2.007 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C UNK A 2 1.904 1.344 2.222 0.00 0.00 +0.000 C BRANCH 50 51 ATOM 51 C UNK A 2 2.863 1.065 3.387 0.00 0.00 -0.018 C BRANCH 51 52 ATOM 52 C UNK A 2 3.904 2.180 3.502 0.00 0.00 -0.076 C BRANCH 52 53 ATOM 53 N UNK A 2 4.693 2.166 4.825 0.00 0.00 +0.374 N ATOM 54 C UNK A 2 5.777 3.253 4.734 0.00 0.00 -0.093 C ATOM 55 C UNK A 2 3.802 2.498 6.012 0.00 0.00 -0.093 C ATOM 56 C UNK A 2 5.388 0.825 5.053 0.00 0.00 -0.093 C ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 6 49 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 57 ATOM 57 C UNK A 3 1.347 3.171 -2.615 0.00 0.00 +0.236 C ATOM 58 N UNK A 3 2.494 2.636 -2.060 0.00 0.00 -0.302 N ATOM 59 H UNK A 3 2.297 1.999 -1.293 0.00 0.00 +0.150 HD ATOM 60 O UNK A 3 1.334 3.722 -3.718 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 C UNK A 3 3.607 2.244 -2.934 0.00 0.00 +0.159 C BRANCH 61 62 ATOM 62 C UNK A 3 4.418 1.216 -2.118 0.00 0.00 +0.234 C ATOM 63 N UNK A 3 5.171 0.253 -2.728 0.00 0.00 -0.302 N ATOM 64 H UNK A 3 5.674 -0.316 -2.062 0.00 0.00 +0.150 HD ATOM 65 O UNK A 3 4.458 1.298 -0.879 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C UNK A 3 4.911 -0.403 -4.022 0.00 0.00 +0.159 C BRANCH 66 67 ATOM 67 C UNK A 3 5.256 0.499 -5.212 0.00 0.00 +0.231 C ATOM 68 O UNK A 3 4.540 0.661 -6.195 0.00 0.00 -0.274 OA ATOM 69 N UNK A 3 6.505 1.062 -5.178 0.00 0.00 -0.328 N ATOM 70 H UNK A 3 6.708 1.686 -5.956 0.00 0.00 +0.145 HD ATOM 71 H UNK A 3 6.879 1.407 -4.301 0.00 0.00 +0.145 HD ENDBRANCH 66 67 BRANCH 66 72 ATOM 72 C UNK A 3 3.511 -1.032 -4.070 0.00 0.00 +0.032 C BRANCH 72 73 ATOM 73 C UNK A 3 3.252 -2.044 -5.197 0.00 0.00 +0.004 C BRANCH 73 74 ATOM 74 C UNK A 3 4.229 -3.229 -5.211 0.00 0.00 +0.019 C BRANCH 74 75 ATOM 75 C UNK A 3 3.640 -4.450 -5.922 0.00 0.00 +0.103 C BRANCH 75 76 ATOM 76 N UNK A 3 2.688 -5.121 -5.049 0.00 0.00 -0.326 N ATOM 77 H UNK A 3 2.381 -4.572 -4.265 0.00 0.00 +0.148 HD BRANCH 76 78 ATOM 78 C UNK A 3 2.030 -6.290 -5.274 0.00 0.00 +0.135 C ATOM 79 S UNK A 3 2.203 -7.235 -6.646 0.00 0.00 -0.019 S BRANCH 78 80 ATOM 80 N UNK A 3 1.249 -6.791 -4.255 0.00 0.00 -0.297 N ATOM 81 H UNK A 3 1.135 -7.793 -4.361 0.00 0.00 +0.154 HD BRANCH 80 82 ATOM 82 C UNK A 3 1.109 -6.281 -2.949 0.00 0.00 +0.033 A ATOM 83 C UNK A 3 0.765 -4.951 -2.703 0.00 0.00 +0.038 A ATOM 84 C UNK A 3 0.755 -4.442 -1.394 0.00 0.00 +0.068 A ATOM 85 C UNK A 3 1.048 -5.293 -0.312 0.00 0.00 -0.002 A ATOM 86 C UNK A 3 1.302 -6.652 -0.568 0.00 0.00 +0.011 A ATOM 87 C UNK A 3 1.315 -7.147 -1.875 0.00 0.00 +0.024 A BRANCH 85 88 ATOM 88 C UNK A 3 1.168 -4.828 1.103 0.00 0.00 +0.004 A ATOM 89 C UNK A 3 2.410 -4.197 1.629 0.00 0.00 +0.026 A ATOM 90 C UNK A 3 2.444 -3.733 2.949 0.00 0.00 +0.140 A ATOM 91 C UNK A 3 3.583 -3.116 3.481 0.00 0.00 +0.092 A ATOM 92 C UNK A 3 4.712 -2.970 2.694 0.00 0.00 +0.120 A ATOM 93 C UNK A 3 4.718 -3.434 1.381 0.00 0.00 +0.046 A ATOM 94 O UNK A 3 1.375 -3.840 3.791 0.00 0.00 -0.455 OA ATOM 95 C UNK A 3 0.257 -4.553 3.376 0.00 0.00 +0.140 A ATOM 96 C UNK A 3 -0.679 -4.851 4.282 0.00 0.00 +0.097 A ATOM 97 C UNK A 3 -1.906 -5.577 3.898 0.00 0.00 +0.183 A ATOM 98 O UNK A 3 -2.715 -5.943 4.745 0.00 0.00 -0.288 OA ATOM 99 C UNK A 3 -2.125 -5.840 2.457 0.00 0.00 +0.051 A ATOM 100 C UNK A 3 -1.161 -5.564 1.567 0.00 0.00 +0.016 A ATOM 101 C UNK A 3 3.573 -4.042 0.850 0.00 0.00 +0.016 A ATOM 102 C UNK A 3 0.131 -4.989 1.974 0.00 0.00 +0.026 A BRANCH 92 103 ATOM 103 O UNK A 3 5.807 -2.358 3.241 0.00 0.00 -0.507 OA ATOM 104 H UNK A 3 6.579 -2.673 2.724 0.00 0.00 +0.292 HD ENDBRANCH 92 103 ENDBRANCH 85 88 BRANCH 84 105 ATOM 105 C UNK A 3 0.446 -3.007 -1.168 0.00 0.00 +0.337 C ATOM 106 O UNK A 3 0.072 -2.505 -0.126 0.00 0.00 -0.245 OA BRANCH 105 107 ATOM 107 O UNK A 3 0.661 -2.246 -2.258 0.00 0.00 -0.477 OA ATOM 108 H UNK A 3 0.431 -1.328 -1.954 0.00 0.00 +0.295 HD ENDBRANCH 105 107 ENDBRANCH 84 105 ENDBRANCH 80 82 ENDBRANCH 78 80 ENDBRANCH 76 78 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 66 72 ENDBRANCH 63 66 ENDBRANCH 61 62 BRANCH 61 109 ATOM 109 C UNK A 3 4.457 3.434 -3.411 0.00 0.00 +0.043 C BRANCH 109 110 ATOM 110 C UNK A 3 5.391 4.054 -2.376 0.00 0.00 +0.123 C BRANCH 110 111 ATOM 111 C UNK A 3 6.637 3.220 -2.157 0.00 0.00 +0.305 C ATOM 112 O UNK A 3 7.457 2.954 -3.026 0.00 0.00 -0.251 OA BRANCH 111 113 ATOM 113 O UNK A 3 6.738 2.711 -0.909 0.00 0.00 -0.481 OA ATOM 114 H UNK A 3 5.871 2.684 -0.444 0.00 0.00 +0.295 HD ENDBRANCH 111 113 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 61 109 ENDBRANCH 58 61 ENDBRANCH 1 57 BRANCH 1 115 ATOM 115 C UNK A 3 -0.837 4.131 -1.730 0.00 0.00 +0.187 C BRANCH 115 116 ATOM 116 O UNK A 3 -0.716 4.724 -0.417 0.00 0.00 -0.393 OA ATOM 117 H UNK A 3 -1.386 5.441 -0.398 0.00 0.00 +0.209 HD ENDBRANCH 115 116 ENDBRANCH 1 115 TORSDOF 43