REMARK Name = BDB045431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C PHE A 2 10.387 -0.309 0.048 0.00 0.00 +0.237 C ATOM 2 N UNK A 3 9.125 -0.158 0.610 0.00 0.00 -0.286 N ATOM 3 C UNK A 3 8.956 -0.530 2.025 0.00 0.00 +0.164 C ATOM 4 C UNK A 3 9.051 -2.001 2.481 0.00 0.00 +0.234 C ATOM 5 N PHE A 4 8.484 -3.023 1.791 0.00 0.00 -0.302 N ATOM 6 H PHE A 4 8.562 -3.918 2.269 0.00 0.00 +0.150 HD ATOM 7 CA PHE A 4 7.728 -3.054 0.544 0.00 0.00 +0.163 C ATOM 8 C PHE A 4 6.476 -3.938 0.739 0.00 0.00 +0.234 C ATOM 9 N UNK A 5 5.410 -3.797 -0.111 0.00 0.00 -0.301 N ATOM 10 H UNK A 5 4.616 -4.327 0.242 0.00 0.00 +0.150 HD ATOM 11 C UNK A 5 5.069 -2.594 -0.879 0.00 0.00 +0.186 C ATOM 12 C UNK A 5 4.112 -2.876 -2.051 0.00 0.00 +0.069 C ATOM 13 C UNK A 5 2.811 -3.542 -1.666 0.00 0.00 -0.045 A ATOM 14 C UNK A 5 2.642 -4.919 -1.824 0.00 0.00 +0.005 A ATOM 15 C UNK A 5 1.448 -5.530 -1.428 0.00 0.00 +0.023 A ATOM 16 C UNK A 5 0.410 -4.792 -0.844 0.00 0.00 +0.033 A ATOM 17 N UNK A 5 -0.739 -5.517 -0.496 0.00 0.00 -0.285 N ATOM 18 H UNK A 5 -0.771 -6.472 -0.838 0.00 0.00 +0.155 HD ATOM 19 C UNK A 5 -1.873 -5.255 0.205 0.00 0.00 +0.218 C ATOM 20 C UNK A 5 -2.087 -4.000 1.009 0.00 0.00 +0.102 C ATOM 21 C UNK A 5 -2.902 -2.980 0.218 0.00 0.00 +0.068 C ATOM 22 C UNK A 5 -3.945 -2.327 1.047 0.00 0.00 +0.083 A ATOM 23 N UNK A 5 -3.634 -1.656 2.198 0.00 0.00 -0.134 NA ATOM 24 N UNK A 5 -4.764 -1.208 2.727 0.00 0.00 -0.065 NA ATOM 25 N UNK A 5 -5.773 -1.574 1.913 0.00 0.00 -0.247 N ATOM 26 C UNK A 5 -7.132 -1.266 2.309 0.00 0.00 +0.128 C ATOM 27 C UNK A 5 -8.231 -1.828 1.406 0.00 0.00 +0.135 C ATOM 28 N UNK A 5 -8.524 -0.769 0.450 0.00 0.00 -0.286 N ATOM 29 C UNK A 1 -9.482 -0.794 -0.539 0.00 0.00 +0.237 C ATOM 30 O UNK A 1 -9.860 0.250 -1.085 0.00 0.00 -0.274 OA ATOM 31 C UNK A 1 -8.011 0.515 0.911 0.00 0.00 +0.164 C ATOM 32 C UNK A 1 -6.932 1.092 -0.032 0.00 0.00 +0.234 C ATOM 33 N PHE A 2 -6.766 2.458 -0.089 0.00 0.00 -0.302 N ATOM 34 H PHE A 2 -6.030 2.672 -0.755 0.00 0.00 +0.150 HD ATOM 35 CA PHE A 2 -7.902 3.394 -0.105 0.00 0.00 +0.163 C ATOM 36 C PHE A 2 -7.612 4.531 -1.109 0.00 0.00 +0.234 C ATOM 37 N UNK A 3 -6.452 5.251 -1.093 0.00 0.00 -0.301 N ATOM 38 H UNK A 3 -6.539 6.011 -1.765 0.00 0.00 +0.150 HD ATOM 39 C UNK A 3 -5.553 5.547 0.034 0.00 0.00 +0.186 C ATOM 40 C UNK A 3 -4.179 6.031 -0.459 0.00 0.00 +0.069 C ATOM 41 C UNK A 3 -3.092 4.984 -0.483 0.00 0.00 -0.045 A ATOM 42 C UNK A 3 -1.996 5.105 0.377 0.00 0.00 +0.005 A ATOM 43 C UNK A 3 -0.903 4.236 0.279 0.00 0.00 +0.023 A ATOM 44 C UNK A 3 -0.876 3.240 -0.694 0.00 0.00 +0.033 A ATOM 45 N UNK A 3 0.220 2.394 -0.952 0.00 0.00 -0.285 N ATOM 46 H UNK A 3 0.029 1.590 -1.542 0.00 0.00 +0.155 HD ATOM 47 C UNK A 3 1.563 2.497 -0.703 0.00 0.00 +0.218 C ATOM 48 C UNK A 3 2.135 3.715 -0.004 0.00 0.00 +0.102 C ATOM 49 C UNK A 3 3.634 3.906 -0.236 0.00 0.00 +0.068 C ATOM 50 C UNK A 3 4.530 3.008 0.542 0.00 0.00 +0.083 A ATOM 51 N UNK A 3 4.055 1.998 1.334 0.00 0.00 -0.134 NA ATOM 52 N UNK A 3 5.091 1.342 1.836 0.00 0.00 -0.065 NA ATOM 53 N UNK A 3 6.209 1.909 1.357 0.00 0.00 -0.247 N ATOM 54 C UNK A 3 7.510 1.321 1.565 0.00 0.00 +0.128 C ATOM 55 C UNK A 3 5.908 2.989 0.578 0.00 0.00 +0.134 A ATOM 56 O UNK A 3 2.285 1.581 -1.109 0.00 0.00 -0.275 OA ATOM 57 C UNK A 3 -2.016 3.057 -1.486 0.00 0.00 +0.023 A ATOM 58 C UNK A 3 -3.110 3.928 -1.395 0.00 0.00 +0.005 A ATOM 59 O PHE A 2 -8.430 4.828 -1.984 0.00 0.00 -0.274 OA ATOM 60 O UNK A 1 -6.159 0.381 -0.674 0.00 0.00 -0.274 OA ATOM 61 C UNK A 1 -7.432 0.242 2.301 0.00 0.00 +0.060 C ATOM 62 C UNK A 5 -5.304 -2.275 0.846 0.00 0.00 +0.134 A ATOM 63 O UNK A 5 -2.763 -6.115 0.176 0.00 0.00 -0.275 OA ATOM 64 C UNK A 5 0.577 -3.419 -0.702 0.00 0.00 +0.023 A ATOM 65 C UNK A 5 1.762 -2.799 -1.116 0.00 0.00 +0.005 A ATOM 66 O PHE A 4 6.418 -4.814 1.604 0.00 0.00 -0.274 OA ATOM 67 O UNK A 3 9.527 -2.261 3.592 0.00 0.00 -0.274 OA ATOM 68 C UNK A 3 7.586 0.046 2.409 0.00 0.00 +0.060 C ATOM 69 C UNK A 3 8.146 0.866 0.249 0.00 0.00 +0.135 C ATOM 70 O PHE A 2 11.212 -1.066 0.570 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 71 ATOM 71 C UNK A 5 4.482 -1.534 0.053 0.00 0.00 +0.326 C ATOM 72 O UNK A 5 3.926 -1.733 1.120 0.00 0.00 -0.249 OA BRANCH 71 73 ATOM 73 O UNK A 5 4.674 -0.293 -0.432 0.00 0.00 -0.479 OA ATOM 74 H UNK A 5 4.250 0.313 0.234 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 11 71 BRANCH 39 75 ATOM 75 C UNK A 3 -6.151 6.717 0.820 0.00 0.00 +0.326 C ATOM 76 O UNK A 3 -6.776 7.658 0.358 0.00 0.00 -0.249 OA BRANCH 75 77 ATOM 77 O UNK A 3 -5.872 6.659 2.138 0.00 0.00 -0.479 OA ATOM 78 H UNK A 3 -6.268 7.476 2.515 0.00 0.00 +0.295 HD ENDBRANCH 75 77 ENDBRANCH 39 75 BRANCH 35 79 ATOM 79 CB PHE A 2 -8.274 3.898 1.298 0.00 0.00 +0.067 C BRANCH 79 80 ATOM 80 CG PHE A 2 -9.585 4.644 1.399 0.00 0.00 -0.045 A ATOM 81 CD2 PHE A 2 -9.642 5.867 2.085 0.00 0.00 +0.004 A ATOM 82 CE2 PHE A 2 -10.851 6.551 2.223 0.00 0.00 +0.000 A ATOM 83 CZ PHE A 2 -12.020 6.020 1.688 0.00 0.00 +0.000 A ATOM 84 CE1 PHE A 2 -11.982 4.801 1.013 0.00 0.00 +0.000 A ATOM 85 CD1 PHE A 2 -10.774 4.114 0.875 0.00 0.00 +0.004 A ENDBRANCH 79 80 ENDBRANCH 35 79 BRANCH 29 86 ATOM 86 C UNK A 1 -10.097 -2.153 -0.942 0.00 0.00 +0.162 C BRANCH 86 87 ATOM 87 N UNK A 1 -11.545 -1.942 -0.863 0.00 0.00 -0.302 N ATOM 88 H UNK A 1 -11.920 -1.257 -1.511 0.00 0.00 +0.150 HD ATOM 89 C UNK A 1 -12.187 -2.057 0.353 0.00 0.00 +0.230 C ATOM 90 O UNK A 1 -11.633 -2.500 1.359 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 C UNK A 1 -13.648 -1.554 0.352 0.00 0.00 +0.137 C ATOM 92 C UNK A 1 -13.646 -0.032 0.477 0.00 0.00 +0.034 C BRANCH 91 93 ATOM 93 N UNK A 1 -14.400 -2.121 1.492 0.00 0.00 -0.309 NA ATOM 94 H UNK A 1 -13.787 -2.082 2.311 0.00 0.00 +0.122 HD ATOM 95 C ACE A 0 -14.757 -3.517 1.261 0.00 0.00 +0.101 C ENDBRANCH 91 93 ENDBRANCH 89 91 ENDBRANCH 86 87 BRANCH 86 96 ATOM 96 C UNK A 1 -9.661 -2.534 -2.374 0.00 0.00 +0.012 C ATOM 97 C UNK A 1 -8.143 -2.735 -2.460 0.00 0.00 +0.009 C ATOM 98 C UNK A 1 -10.364 -3.810 -2.852 0.00 0.00 +0.009 C ENDBRANCH 86 96 ENDBRANCH 29 86 BRANCH 1 99 ATOM 99 CA PHE A 2 10.777 0.535 -1.201 0.00 0.00 +0.162 C BRANCH 99 101 ATOM 100 C UNK A 1 11.954 2.288 0.080 0.00 0.00 +0.230 C ATOM 101 N PHE A 2 11.998 1.247 -0.833 0.00 0.00 -0.302 N ATOM 102 H PHE A 2 12.889 0.771 -0.922 0.00 0.00 +0.150 HD ATOM 103 O UNK A 1 10.897 2.769 0.486 0.00 0.00 -0.274 OA BRANCH 100 104 ATOM 104 C UNK A 1 13.351 2.747 0.552 0.00 0.00 +0.137 C ATOM 105 C UNK A 1 13.272 3.758 1.694 0.00 0.00 +0.034 C BRANCH 104 107 ATOM 106 C ACE A 0 13.621 4.370 -1.279 0.00 0.00 +0.101 C ATOM 107 N UNK A 1 14.174 3.205 -0.594 0.00 0.00 -0.309 NA ATOM 108 H UNK A 1 15.104 3.442 -0.250 0.00 0.00 +0.122 HD ENDBRANCH 104 107 ENDBRANCH 100 104 ENDBRANCH 99 101 BRANCH 99 109 ATOM 109 CB PHE A 2 10.975 -0.277 -2.500 0.00 0.00 +0.012 C ATOM 110 CG2 PHE A 2 9.628 -0.665 -3.114 0.00 0.00 +0.009 C ATOM 111 CG1 PHE A 2 11.877 -1.504 -2.360 0.00 0.00 +0.009 C ENDBRANCH 99 109 ENDBRANCH 1 99 BRANCH 7 112 ATOM 112 CB PHE A 4 8.568 -3.549 -0.642 0.00 0.00 +0.067 C BRANCH 112 113 ATOM 113 CG PHE A 4 9.259 -4.878 -0.450 0.00 0.00 -0.045 A ATOM 114 CD2 PHE A 4 10.555 -4.925 0.089 0.00 0.00 +0.004 A ATOM 115 CE2 PHE A 4 11.201 -6.147 0.278 0.00 0.00 +0.000 A ATOM 116 CZ PHE A 4 10.559 -7.334 -0.067 0.00 0.00 +0.000 A ATOM 117 CE1 PHE A 4 9.271 -7.301 -0.599 0.00 0.00 +0.000 A ATOM 118 CD1 PHE A 4 8.622 -6.079 -0.788 0.00 0.00 +0.004 A ENDBRANCH 112 113 ENDBRANCH 7 112 TORSDOF 18