REMARK Name = BDB047014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 3 2.877 -1.568 2.165 0.00 0.00 +0.184 C ENDROOT BRANCH 1 3 ATOM 2 C UNK A 2 2.216 0.728 2.897 0.00 0.00 +0.234 C ATOM 3 N UNK A 3 1.890 -0.553 2.538 0.00 0.00 -0.301 N ATOM 4 H UNK A 3 0.972 -0.679 2.117 0.00 0.00 +0.150 HD ATOM 5 O UNK A 2 3.374 1.088 3.099 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 2 0.998 1.682 2.987 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C PHE A 1 -1.362 1.304 2.286 0.00 0.00 +0.234 C ATOM 8 N UNK A 2 -0.252 0.913 3.014 0.00 0.00 -0.302 N ATOM 9 H UNK A 2 -0.334 0.157 3.689 0.00 0.00 +0.150 HD ATOM 10 O PHE A 1 -1.334 2.261 1.522 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA PHE A 1 -2.630 0.454 2.543 0.00 0.00 +0.163 C BRANCH 11 13 ATOM 12 C PHE A 1 -4.238 1.244 0.770 0.00 0.00 +0.234 C ATOM 13 N PHE A 1 -3.833 1.164 2.089 0.00 0.00 -0.302 N ATOM 14 H PHE A 1 -4.107 1.951 2.665 0.00 0.00 +0.150 HD ATOM 15 O PHE A 1 -3.738 0.580 -0.138 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA PHE A 1 -5.427 2.215 0.540 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 N PHE A 1 -5.669 2.371 -0.886 0.00 0.00 -0.302 N ATOM 18 H PHE A 1 -5.966 1.559 -1.409 0.00 0.00 +0.150 HD ATOM 19 C PHE A 1 -5.022 3.340 -1.628 0.00 0.00 +0.234 C ATOM 20 O PHE A 1 -4.265 4.163 -1.119 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA PHE A 1 -5.180 3.163 -3.161 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 N PHE A 1 -6.408 2.446 -3.541 0.00 0.00 -0.300 N ATOM 23 H PHE A 1 -6.308 1.611 -4.102 0.00 0.00 +0.150 HD ATOM 24 C UNK A 0 -7.652 3.009 -3.330 0.00 0.00 +0.245 C ATOM 25 O UNK A 0 -7.812 4.042 -2.692 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C UNK A 0 -8.834 2.281 -3.873 0.00 0.00 +0.037 A ATOM 27 C UNK A 0 -8.758 1.431 -4.985 0.00 0.00 +0.014 A ATOM 28 C UNK A 0 -9.910 0.794 -5.460 0.00 0.00 +0.016 A ATOM 29 C UNK A 0 -11.135 1.008 -4.829 0.00 0.00 +0.018 A ATOM 30 BR UNK A 0 -12.689 0.157 -5.483 0.00 0.00 -0.050 Br ATOM 31 C UNK A 0 -11.224 1.859 -3.728 0.00 0.00 +0.016 A ATOM 32 C UNK A 0 -10.073 2.493 -3.252 0.00 0.00 +0.014 A ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 33 ATOM 33 CB PHE A 1 -4.979 4.486 -3.925 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 CG PHE A 1 -3.889 4.360 -4.968 0.00 0.00 -0.045 A ATOM 35 CD2 PHE A 1 -4.148 3.740 -6.198 0.00 0.00 +0.004 A ATOM 36 CE2 PHE A 1 -3.135 3.607 -7.149 0.00 0.00 +0.000 A ATOM 37 CZ PHE A 1 -1.858 4.096 -6.879 0.00 0.00 +0.000 A ATOM 38 CE1 PHE A 1 -1.591 4.715 -5.660 0.00 0.00 +0.000 A ATOM 39 CD1 PHE A 1 -2.600 4.842 -4.705 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 -7.323 0.484 0.726 0.00 0.00 +0.006 C ATOM 41 C PHE A 1 -6.702 1.763 1.271 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 -2.453 -1.000 2.057 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 CG PHE A 1 -3.189 -1.988 2.931 0.00 0.00 -0.045 A ATOM 44 CD2 PHE A 1 -4.576 -2.150 2.808 0.00 0.00 +0.007 A ATOM 45 CE2 PHE A 1 -5.259 -3.067 3.609 0.00 0.00 +0.045 A ATOM 46 CZ PHE A 1 -4.552 -3.822 4.540 0.00 0.00 +0.117 A ATOM 47 CE1 PHE A 1 -3.177 -3.677 4.675 0.00 0.00 +0.045 A ATOM 48 CD1 PHE A 1 -2.494 -2.761 3.874 0.00 0.00 +0.007 A BRANCH 46 49 ATOM 49 OH PHE A 1 -5.174 -4.745 5.325 0.00 0.00 -0.507 OA ATOM 50 HH PHE A 1 -6.122 -4.746 5.108 0.00 0.00 +0.292 HD ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 11 42 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 51 ATOM 51 C UNK A 2 1.096 2.554 4.249 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C UNK A 2 2.042 3.751 4.073 0.00 0.00 +0.000 C BRANCH 52 53 ATOM 53 C UNK A 2 2.383 4.459 5.392 0.00 0.00 -0.018 C BRANCH 53 54 ATOM 54 C UNK A 2 3.238 3.655 6.383 0.00 0.00 -0.076 C BRANCH 54 55 ATOM 55 N UNK A 2 4.763 3.828 6.248 0.00 0.00 +0.374 N ATOM 56 C UNK A 2 5.188 5.273 6.487 0.00 0.00 -0.093 C ATOM 57 C UNK A 2 5.281 3.357 4.896 0.00 0.00 -0.093 C ATOM 58 C UNK A 2 5.420 2.955 7.325 0.00 0.00 -0.093 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 6 51 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 59 ATOM 59 C UNK A 3 2.925 -1.570 0.632 0.00 0.00 +0.236 C ATOM 60 N UNK A 3 4.068 -1.748 -0.077 0.00 0.00 -0.302 N ATOM 61 H UNK A 3 3.908 -1.687 -1.078 0.00 0.00 +0.150 HD ATOM 62 O UNK A 3 1.871 -1.494 -0.011 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C UNK A 3 5.468 -1.824 0.355 0.00 0.00 +0.159 C BRANCH 63 64 ATOM 64 C UNK A 3 5.633 -3.098 1.211 0.00 0.00 +0.234 C ATOM 65 N UNK A 3 5.360 -4.267 0.528 0.00 0.00 -0.302 N ATOM 66 H UNK A 3 5.461 -4.257 -0.483 0.00 0.00 +0.150 HD ATOM 67 O UNK A 3 5.927 -3.076 2.405 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C UNK A 3 5.447 -5.577 1.172 0.00 0.00 +0.159 C BRANCH 68 69 ATOM 69 C UNK A 3 6.933 -5.992 1.199 0.00 0.00 +0.231 C ATOM 70 O UNK A 3 7.444 -6.756 0.390 0.00 0.00 -0.274 OA ATOM 71 N UNK A 3 7.686 -5.390 2.168 0.00 0.00 -0.328 N ATOM 72 H UNK A 3 8.674 -5.593 2.206 0.00 0.00 +0.145 HD ATOM 73 H UNK A 3 7.313 -4.633 2.735 0.00 0.00 +0.145 HD ENDBRANCH 68 69 BRANCH 68 74 ATOM 74 C UNK A 3 4.624 -6.643 0.431 0.00 0.00 +0.032 C BRANCH 74 75 ATOM 75 C UNK A 3 3.102 -6.431 0.444 0.00 0.00 +0.004 C BRANCH 75 76 ATOM 76 C UNK A 3 2.592 -5.578 -0.721 0.00 0.00 +0.019 C BRANCH 76 77 ATOM 77 C UNK A 3 1.065 -5.618 -0.825 0.00 0.00 +0.103 C BRANCH 77 78 ATOM 78 N UNK A 3 0.601 -4.832 -1.961 0.00 0.00 -0.326 N ATOM 79 H UNK A 3 1.178 -4.050 -2.236 0.00 0.00 +0.148 HD BRANCH 78 80 ATOM 80 C UNK A 3 -0.573 -4.975 -2.649 0.00 0.00 +0.135 C ATOM 81 S UNK A 3 -1.610 -6.279 -2.530 0.00 0.00 -0.019 S BRANCH 80 82 ATOM 82 N UNK A 3 -0.870 -4.011 -3.577 0.00 0.00 -0.297 N ATOM 83 H UNK A 3 -1.544 -4.324 -4.271 0.00 0.00 +0.154 HD BRANCH 82 84 ATOM 84 C UNK A 3 -0.476 -2.661 -3.659 0.00 0.00 +0.033 A ATOM 85 C UNK A 3 -0.616 -2.000 -4.880 0.00 0.00 +0.038 A ATOM 86 C UNK A 3 -0.187 -0.668 -5.032 0.00 0.00 +0.068 A ATOM 87 C UNK A 3 0.396 0.024 -3.955 0.00 0.00 -0.002 A ATOM 88 C UNK A 3 0.464 -0.639 -2.719 0.00 0.00 +0.011 A ATOM 89 C UNK A 3 0.008 -1.948 -2.567 0.00 0.00 +0.024 A BRANCH 87 90 ATOM 90 C UNK A 3 1.064 1.358 -4.057 0.00 0.00 +0.004 A ATOM 91 C UNK A 3 2.306 1.559 -4.864 0.00 0.00 +0.026 A ATOM 92 C UNK A 3 2.883 2.827 -4.940 0.00 0.00 +0.140 A ATOM 93 C UNK A 3 4.044 3.060 -5.682 0.00 0.00 +0.092 A ATOM 94 C UNK A 3 4.636 2.013 -6.369 0.00 0.00 +0.120 A ATOM 95 C UNK A 3 4.097 0.737 -6.311 0.00 0.00 +0.046 A ATOM 96 O UNK A 3 2.364 3.909 -4.285 0.00 0.00 -0.455 OA ATOM 97 C UNK A 3 1.343 3.708 -3.371 0.00 0.00 +0.140 A ATOM 98 C UNK A 3 1.041 4.707 -2.531 0.00 0.00 +0.097 A ATOM 99 C UNK A 3 -0.023 4.557 -1.518 0.00 0.00 +0.183 A ATOM 100 O UNK A 3 -0.184 5.407 -0.652 0.00 0.00 -0.288 OA ATOM 101 C UNK A 3 -0.869 3.346 -1.605 0.00 0.00 +0.051 A ATOM 102 C UNK A 3 -0.575 2.363 -2.469 0.00 0.00 +0.016 A ATOM 103 C UNK A 3 2.947 0.508 -5.547 0.00 0.00 +0.016 A ATOM 104 C UNK A 3 0.619 2.423 -3.332 0.00 0.00 +0.026 A BRANCH 94 105 ATOM 105 O UNK A 3 5.761 2.275 -7.093 0.00 0.00 -0.507 OA ATOM 106 H UNK A 3 5.901 1.545 -7.717 0.00 0.00 +0.292 HD ENDBRANCH 94 105 ENDBRANCH 87 90 BRANCH 86 107 ATOM 107 C UNK A 3 -0.271 -0.116 -6.401 0.00 0.00 +0.337 C ATOM 108 O UNK A 3 0.086 -0.759 -7.376 0.00 0.00 -0.245 OA BRANCH 107 109 ATOM 109 O UNK A 3 -0.814 1.110 -6.478 0.00 0.00 -0.477 OA ATOM 110 H UNK A 3 -1.109 1.520 -5.641 0.00 0.00 +0.295 HD ENDBRANCH 107 109 ENDBRANCH 86 107 ENDBRANCH 82 84 ENDBRANCH 80 82 ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 68 74 ENDBRANCH 65 68 ENDBRANCH 63 64 BRANCH 63 111 ATOM 111 C UNK A 3 5.974 -0.528 0.997 0.00 0.00 +0.043 C BRANCH 111 112 ATOM 112 C UNK A 3 7.498 -0.434 0.922 0.00 0.00 +0.123 C BRANCH 112 113 ATOM 113 C UNK A 3 7.995 0.922 1.329 0.00 0.00 +0.305 C ATOM 114 O UNK A 3 8.494 1.753 0.589 0.00 0.00 -0.251 OA BRANCH 113 115 ATOM 115 O UNK A 3 7.882 1.169 2.647 0.00 0.00 -0.481 OA ATOM 116 H UNK A 3 8.353 2.026 2.728 0.00 0.00 +0.295 HD ENDBRANCH 113 115 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 63 111 ENDBRANCH 60 63 ENDBRANCH 1 59 BRANCH 1 117 ATOM 117 C UNK A 3 2.392 -2.947 2.632 0.00 0.00 +0.187 C BRANCH 117 118 ATOM 118 O UNK A 3 1.001 -3.143 2.344 0.00 0.00 -0.393 OA ATOM 119 H UNK A 3 0.877 -3.045 1.381 0.00 0.00 +0.209 HD ENDBRANCH 117 118 ENDBRANCH 1 117 TORSDOF 44