REMARK Name = BDB047016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 3 3.076 -3.101 -0.216 0.00 0.00 +0.184 C ENDROOT BRANCH 1 3 ATOM 2 C UNK A 2 1.165 -2.000 0.858 0.00 0.00 +0.234 C ATOM 3 N UNK A 3 2.503 -1.965 0.506 0.00 0.00 -0.301 N ATOM 4 H UNK A 3 3.130 -1.521 1.171 0.00 0.00 +0.150 HD ATOM 5 O UNK A 2 0.412 -2.881 0.447 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 2 0.767 -0.978 1.942 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C PHE A 1 1.482 1.283 2.592 0.00 0.00 +0.234 C ATOM 8 N UNK A 2 1.292 0.339 1.600 0.00 0.00 -0.302 N ATOM 9 H UNK A 2 0.995 0.718 0.700 0.00 0.00 +0.150 HD ATOM 10 O PHE A 1 1.234 1.063 3.776 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA PHE A 1 1.955 2.652 2.059 0.00 0.00 +0.163 C BRANCH 11 13 ATOM 12 C PHE A 1 -0.204 3.429 1.175 0.00 0.00 +0.234 C ATOM 13 N PHE A 1 0.843 3.608 2.062 0.00 0.00 -0.302 N ATOM 14 H PHE A 1 1.109 4.577 2.214 0.00 0.00 +0.150 HD ATOM 15 O PHE A 1 -0.376 2.370 0.566 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA PHE A 1 -1.161 4.635 1.046 0.00 0.00 +0.161 C BRANCH 16 17 ATOM 17 N PHE A 1 -1.744 4.559 -0.285 0.00 0.00 -0.302 N ATOM 18 H PHE A 1 -2.030 3.644 -0.636 0.00 0.00 +0.150 HD ATOM 19 C PHE A 1 -1.924 5.655 -1.097 0.00 0.00 +0.234 C ATOM 20 O PHE A 1 -1.737 6.802 -0.697 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA PHE A 1 -2.372 5.298 -2.534 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 N PHE A 1 -3.780 4.877 -2.539 0.00 0.00 -0.300 N ATOM 23 H PHE A 1 -4.419 5.428 -3.097 0.00 0.00 +0.150 HD ATOM 24 C UNK A 0 -4.154 3.600 -2.183 0.00 0.00 +0.245 C ATOM 25 O UNK A 0 -3.410 2.801 -1.614 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C UNK A 0 -5.534 3.188 -2.549 0.00 0.00 +0.037 A ATOM 27 C UNK A 0 -6.613 4.077 -2.496 0.00 0.00 +0.014 A ATOM 28 C UNK A 0 -7.890 3.636 -2.854 0.00 0.00 +0.016 A ATOM 29 C UNK A 0 -8.082 2.314 -3.260 0.00 0.00 +0.018 A ATOM 30 BR UNK A 0 -9.816 1.718 -3.723 0.00 0.00 -0.050 Br ATOM 31 C UNK A 0 -7.010 1.422 -3.306 0.00 0.00 +0.016 A ATOM 32 C UNK A 0 -5.734 1.860 -2.952 0.00 0.00 +0.014 A ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 33 ATOM 33 CB PHE A 1 -2.139 6.474 -3.501 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 CG PHE A 1 -0.705 6.541 -3.980 0.00 0.00 -0.045 A ATOM 35 CD2 PHE A 1 0.244 7.320 -3.303 0.00 0.00 +0.004 A ATOM 36 CE2 PHE A 1 1.571 7.353 -3.737 0.00 0.00 +0.000 A ATOM 37 CZ PHE A 1 1.964 6.606 -4.846 0.00 0.00 +0.000 A ATOM 38 CE1 PHE A 1 1.027 5.830 -5.527 0.00 0.00 +0.000 A ATOM 39 CD1 PHE A 1 -0.300 5.796 -5.096 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 21 33 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 41 ATOM 40 CG1 PHE A 1 -3.102 3.439 2.224 0.00 0.00 +0.009 C ATOM 41 CB PHE A 1 -2.250 4.708 2.137 0.00 0.00 +0.012 C ATOM 42 CG2 PHE A 1 -1.673 5.042 3.514 0.00 0.00 +0.009 C ENDBRANCH 16 41 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 43 ATOM 43 CB PHE A 1 3.121 3.113 2.951 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 CG PHE A 1 3.737 4.435 2.548 0.00 0.00 -0.045 A ATOM 45 CD2 PHE A 1 4.196 4.662 1.240 0.00 0.00 +0.007 A ATOM 46 CE2 PHE A 1 4.769 5.891 0.895 0.00 0.00 +0.045 A ATOM 47 CZ PHE A 1 4.905 6.879 1.860 0.00 0.00 +0.117 A ATOM 48 CE1 PHE A 1 4.473 6.666 3.161 0.00 0.00 +0.045 A ATOM 49 CD1 PHE A 1 3.891 5.447 3.507 0.00 0.00 +0.007 A BRANCH 47 50 ATOM 50 OH PHE A 1 5.462 8.089 1.571 0.00 0.00 -0.507 OA ATOM 51 HH PHE A 1 5.807 8.070 0.662 0.00 0.00 +0.292 HD ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 11 43 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 52 ATOM 52 C UNK A 2 -0.752 -0.929 2.191 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 2 -1.152 -1.843 3.355 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C UNK A 2 -2.650 -1.825 3.688 0.00 0.00 -0.018 C BRANCH 54 55 ATOM 55 C UNK A 2 -3.150 -0.420 4.031 0.00 0.00 -0.076 C BRANCH 55 56 ATOM 56 N UNK A 2 -4.523 -0.399 4.735 0.00 0.00 +0.374 N ATOM 57 C UNK A 2 -5.569 -1.201 3.968 0.00 0.00 -0.093 C ATOM 58 C UNK A 2 -4.414 -0.924 6.161 0.00 0.00 -0.093 C ATOM 59 C UNK A 2 -4.987 1.060 4.790 0.00 0.00 -0.093 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 6 52 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 60 ATOM 60 C UNK A 3 3.023 -4.361 0.674 0.00 0.00 +0.236 C ATOM 61 N UNK A 3 3.068 -5.558 -0.011 0.00 0.00 -0.302 N ATOM 62 H UNK A 3 2.925 -5.519 -1.014 0.00 0.00 +0.150 HD ATOM 63 O UNK A 3 2.871 -4.312 1.894 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C UNK A 3 2.802 -6.869 0.598 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C UNK A 3 1.282 -7.051 0.848 0.00 0.00 +0.234 C ATOM 66 N UNK A 3 0.681 -6.070 1.607 0.00 0.00 -0.302 N ATOM 67 H UNK A 3 1.269 -5.291 1.899 0.00 0.00 +0.150 HD ATOM 68 O UNK A 3 0.671 -8.038 0.441 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C UNK A 3 -0.763 -5.805 1.567 0.00 0.00 +0.159 C BRANCH 69 70 ATOM 70 C UNK A 3 -1.596 -6.813 2.386 0.00 0.00 +0.231 C ATOM 71 O UNK A 3 -2.815 -6.927 2.295 0.00 0.00 -0.274 OA ATOM 72 N UNK A 3 -0.924 -7.460 3.386 0.00 0.00 -0.328 N ATOM 73 H UNK A 3 -1.428 -8.216 3.827 0.00 0.00 +0.145 HD ATOM 74 H UNK A 3 0.076 -7.589 3.262 0.00 0.00 +0.145 HD ENDBRANCH 69 70 BRANCH 69 75 ATOM 75 C UNK A 3 -1.299 -5.638 0.130 0.00 0.00 +0.032 C BRANCH 75 76 ATOM 76 C UNK A 3 -2.429 -4.604 0.029 0.00 0.00 +0.004 C BRANCH 76 77 ATOM 77 C UNK A 3 -3.000 -4.539 -1.392 0.00 0.00 +0.019 C BRANCH 77 78 ATOM 78 C UNK A 3 -3.938 -3.348 -1.589 0.00 0.00 +0.103 C BRANCH 78 79 ATOM 79 N UNK A 3 -3.178 -2.111 -1.766 0.00 0.00 -0.326 N ATOM 80 H UNK A 3 -2.674 -2.055 -2.642 0.00 0.00 +0.148 HD BRANCH 79 81 ATOM 81 C UNK A 3 -3.297 -0.924 -1.112 0.00 0.00 +0.135 C ATOM 82 S UNK A 3 -4.457 -0.560 0.036 0.00 0.00 -0.019 S BRANCH 81 83 ATOM 83 N UNK A 3 -2.413 0.063 -1.463 0.00 0.00 -0.297 N ATOM 84 H UNK A 3 -2.719 1.000 -1.186 0.00 0.00 +0.154 HD BRANCH 83 85 ATOM 85 C UNK A 3 -1.144 0.011 -2.081 0.00 0.00 +0.033 A ATOM 86 C UNK A 3 -0.594 1.221 -2.517 0.00 0.00 +0.038 A ATOM 87 C UNK A 3 0.668 1.274 -3.135 0.00 0.00 +0.068 A ATOM 88 C UNK A 3 1.398 0.092 -3.323 0.00 0.00 -0.002 A ATOM 89 C UNK A 3 0.858 -1.116 -2.858 0.00 0.00 +0.011 A ATOM 90 C UNK A 3 -0.394 -1.151 -2.233 0.00 0.00 +0.024 A BRANCH 88 91 ATOM 91 C UNK A 3 2.738 0.033 -3.965 0.00 0.00 +0.004 A ATOM 92 C UNK A 3 2.911 -0.364 -5.388 0.00 0.00 +0.026 A ATOM 93 C UNK A 3 4.197 -0.460 -5.925 0.00 0.00 +0.140 A ATOM 94 C UNK A 3 4.399 -0.838 -7.254 0.00 0.00 +0.092 A ATOM 95 C UNK A 3 3.307 -1.119 -8.061 0.00 0.00 +0.120 A ATOM 96 C UNK A 3 2.015 -1.024 -7.562 0.00 0.00 +0.046 A ATOM 97 O UNK A 3 5.321 -0.192 -5.191 0.00 0.00 -0.455 OA ATOM 98 C UNK A 3 5.194 0.149 -3.854 0.00 0.00 +0.140 A ATOM 99 C UNK A 3 6.311 0.304 -3.136 0.00 0.00 +0.097 A ATOM 100 C UNK A 3 6.249 0.608 -1.695 0.00 0.00 +0.183 A ATOM 101 O UNK A 3 7.253 0.606 -0.997 0.00 0.00 -0.288 OA ATOM 102 C UNK A 3 4.921 0.871 -1.101 0.00 0.00 +0.051 A ATOM 103 C UNK A 3 3.808 0.718 -1.834 0.00 0.00 +0.016 A ATOM 104 C UNK A 3 1.819 -0.645 -6.229 0.00 0.00 +0.016 A ATOM 105 C UNK A 3 3.861 0.295 -3.242 0.00 0.00 +0.026 A BRANCH 95 106 ATOM 106 O UNK A 3 3.544 -1.493 -9.350 0.00 0.00 -0.507 OA ATOM 107 H UNK A 3 2.697 -1.593 -9.813 0.00 0.00 +0.292 HD ENDBRANCH 95 106 ENDBRANCH 88 91 BRANCH 87 108 ATOM 108 C UNK A 3 1.181 2.580 -3.611 0.00 0.00 +0.337 C ATOM 109 O UNK A 3 1.828 2.782 -4.617 0.00 0.00 -0.245 OA BRANCH 108 110 ATOM 110 O UNK A 3 0.855 3.570 -2.761 0.00 0.00 -0.477 OA ATOM 111 H UNK A 3 1.217 4.381 -3.186 0.00 0.00 +0.295 HD ENDBRANCH 108 110 ENDBRANCH 87 108 ENDBRANCH 83 85 ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 69 75 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 112 ATOM 112 C UNK A 3 3.641 -7.222 1.837 0.00 0.00 +0.043 C BRANCH 112 113 ATOM 113 C UNK A 3 5.150 -7.108 1.603 0.00 0.00 +0.123 C BRANCH 113 114 ATOM 114 C UNK A 3 5.696 -5.838 2.189 0.00 0.00 +0.305 C ATOM 115 O UNK A 3 5.879 -5.621 3.377 0.00 0.00 -0.251 OA BRANCH 114 116 ATOM 116 O UNK A 3 5.938 -4.894 1.264 0.00 0.00 -0.481 OA ATOM 117 H UNK A 3 6.135 -4.091 1.792 0.00 0.00 +0.295 HD ENDBRANCH 114 116 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 64 112 ENDBRANCH 61 64 ENDBRANCH 1 60 BRANCH 1 118 ATOM 118 C UNK A 3 4.510 -2.817 -0.676 0.00 0.00 +0.187 C BRANCH 118 119 ATOM 119 O UNK A 3 5.263 -2.152 0.349 0.00 0.00 -0.393 OA ATOM 120 H UNK A 3 6.115 -1.901 -0.065 0.00 0.00 +0.209 HD ENDBRANCH 118 119 ENDBRANCH 1 118 TORSDOF 44