REMARK Name = BDB050569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 4 3.551 -6.684 -0.157 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 4 3.387 -6.764 1.383 0.00 0.00 +0.234 C ATOM 3 N UNK A 4 3.081 -8.030 1.848 0.00 0.00 -0.302 N ATOM 4 H UNK A 4 2.852 -8.720 1.144 0.00 0.00 +0.150 HD ATOM 5 O UNK A 4 3.530 -5.806 2.143 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C UNK A 4 2.490 -8.254 3.177 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C UNK A 4 3.524 -8.199 4.339 0.00 0.00 +0.234 C ATOM 8 N UNK A 4 4.356 -7.098 4.318 0.00 0.00 -0.302 N ATOM 9 H UNK A 4 4.078 -6.368 3.662 0.00 0.00 +0.150 HD ATOM 10 O UNK A 4 3.516 -9.000 5.273 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C UNK A 4 5.055 -6.660 5.531 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C UNK A 4 4.231 -5.508 6.153 0.00 0.00 +0.234 C ATOM 13 N UNK A 4 4.164 -4.353 5.405 0.00 0.00 -0.302 N ATOM 14 H UNK A 4 4.538 -4.328 4.458 0.00 0.00 +0.150 HD ATOM 15 O UNK A 4 3.674 -5.597 7.245 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C UNK A 4 3.430 -3.170 5.849 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C UNK A 4 3.434 -2.170 4.663 0.00 0.00 +0.234 C ATOM 18 N UNK A 4 2.543 -1.126 4.777 0.00 0.00 -0.302 N ATOM 19 H UNK A 4 1.883 -1.129 5.545 0.00 0.00 +0.150 HD ATOM 20 O UNK A 4 4.217 -2.274 3.718 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C UNK A 4 2.802 0.155 4.124 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C UNK A 4 2.493 1.222 5.189 0.00 0.00 +0.234 C ATOM 23 N UNK A 4 1.174 1.265 5.582 0.00 0.00 -0.302 N ATOM 24 H UNK A 4 0.518 0.566 5.234 0.00 0.00 +0.150 HD ATOM 25 O UNK A 4 3.358 1.932 5.699 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C UNK A 4 0.735 2.007 6.758 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C UNK A 4 -0.215 1.091 7.543 0.00 0.00 +0.231 C ATOM 28 O UNK A 4 -0.587 0.000 7.114 0.00 0.00 -0.274 OA ATOM 29 N UNK A 4 -0.621 1.533 8.768 0.00 0.00 -0.328 N ATOM 30 H UNK A 4 -1.122 0.864 9.339 0.00 0.00 +0.145 HD ATOM 31 H UNK A 4 -0.167 2.304 9.240 0.00 0.00 +0.145 HD ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C UNK A 4 0.162 3.382 6.392 0.00 0.00 +0.032 C BRANCH 32 33 ATOM 33 C UNK A 4 -0.912 3.388 5.293 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C UNK A 4 -2.335 3.163 5.807 0.00 0.00 +0.015 C BRANCH 34 35 ATOM 35 C UNK A 4 -3.319 3.109 4.639 0.00 0.00 +0.077 C BRANCH 35 36 ATOM 36 N UNK A 4 -4.702 3.053 5.099 0.00 0.00 -0.330 NA ATOM 37 H UNK A 4 -4.913 3.889 5.644 0.00 0.00 +0.118 HD ATOM 38 H UNK A 4 -4.826 2.262 5.736 0.00 0.00 +0.118 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 39 ATOM 39 C UNK A 4 2.042 0.418 2.812 0.00 0.00 +0.032 C BRANCH 39 40 ATOM 40 C UNK A 4 1.351 -0.773 2.140 0.00 0.00 +0.003 C BRANCH 40 41 ATOM 41 C UNK A 4 0.002 -1.180 2.738 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C UNK A 4 -1.096 -0.142 2.502 0.00 0.00 +0.077 C BRANCH 42 43 ATOM 43 N UNK A 4 -2.330 -0.587 3.130 0.00 0.00 -0.330 NA ATOM 44 H UNK A 4 -3.051 0.127 3.024 0.00 0.00 +0.118 HD ATOM 45 H UNK A 4 -2.695 -1.409 2.654 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 21 39 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 46 ATOM 46 C UNK A 4 4.114 -2.515 7.070 0.00 0.00 +0.041 C BRANCH 46 47 ATOM 47 C UNK A 4 3.135 -1.811 8.012 0.00 0.00 +0.098 C BRANCH 47 48 ATOM 48 C UNK A 4 2.690 -2.595 9.229 0.00 0.00 +0.211 C ATOM 49 O UNK A 4 2.489 -2.046 10.309 0.00 0.00 -0.276 OA ATOM 50 N UNK A 4 2.410 -3.911 9.067 0.00 0.00 -0.329 N ATOM 51 H UNK A 4 2.146 -4.398 9.910 0.00 0.00 +0.145 HD ATOM 52 H UNK A 4 2.875 -4.491 8.366 0.00 0.00 +0.145 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 16 46 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 53 ATOM 53 C UNK A 4 6.484 -6.209 5.202 0.00 0.00 +0.041 C BRANCH 53 54 ATOM 54 C UNK A 4 7.396 -7.377 4.820 0.00 0.00 +0.098 C BRANCH 54 55 ATOM 55 C UNK A 4 7.684 -8.293 5.989 0.00 0.00 +0.211 C ATOM 56 O UNK A 4 7.586 -7.960 7.163 0.00 0.00 -0.276 OA ATOM 57 N UNK A 4 8.119 -9.536 5.643 0.00 0.00 -0.329 N ATOM 58 H UNK A 4 8.329 -10.185 6.392 0.00 0.00 +0.145 HD ATOM 59 H UNK A 4 8.190 -9.857 4.688 0.00 0.00 +0.145 HD ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 11 53 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 60 ATOM 60 C UNK A 4 1.737 -9.602 3.179 0.00 0.00 +0.032 C BRANCH 60 61 ATOM 61 C UNK A 4 0.612 -9.651 4.220 0.00 0.00 +0.003 C BRANCH 61 62 ATOM 62 C UNK A 4 -0.150 -10.979 4.207 0.00 0.00 +0.015 C BRANCH 62 63 ATOM 63 C UNK A 4 0.634 -12.123 4.851 0.00 0.00 +0.077 C BRANCH 63 64 ATOM 64 N UNK A 4 -0.156 -13.349 4.810 0.00 0.00 -0.330 NA ATOM 65 H UNK A 4 0.337 -14.090 5.302 0.00 0.00 +0.118 HD ATOM 66 H UNK A 4 -0.258 -13.659 3.845 0.00 0.00 +0.118 HD ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 6 60 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 68 ATOM 67 C UNK A 4 2.534 -4.480 -0.610 0.00 0.00 +0.236 C ATOM 68 N UNK A 4 3.636 -5.299 -0.569 0.00 0.00 -0.302 N ATOM 69 H UNK A 4 4.529 -4.813 -0.448 0.00 0.00 +0.150 HD ATOM 70 O UNK A 4 1.391 -4.871 -0.369 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C UNK A 4 2.827 -3.046 -1.092 0.00 0.00 +0.184 C BRANCH 71 73 ATOM 72 C PHE A 3 1.358 -1.231 -1.882 0.00 0.00 +0.234 C ATOM 73 N UNK A 4 1.581 -2.276 -1.020 0.00 0.00 -0.301 N ATOM 74 H UNK A 4 0.789 -2.799 -0.662 0.00 0.00 +0.150 HD ATOM 75 O PHE A 3 2.232 -0.852 -2.668 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 CA PHE A 3 -0.008 -0.518 -1.797 0.00 0.00 +0.163 C BRANCH 76 78 ATOM 77 C LEU A 2 -0.529 1.694 -2.825 0.00 0.00 +0.234 C ATOM 78 N PHE A 3 -0.102 0.395 -2.938 0.00 0.00 -0.302 N ATOM 79 H PHE A 3 0.396 0.112 -3.770 0.00 0.00 +0.150 HD ATOM 80 O LEU A 2 -0.978 2.173 -1.783 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 CA LEU A 2 -0.335 2.542 -4.101 0.00 0.00 +0.159 C BRANCH 81 83 ATOM 82 C MET A 1 -2.346 3.760 -4.740 0.00 0.00 +0.234 C ATOM 83 N LEU A 2 -1.161 3.760 -4.016 0.00 0.00 -0.302 N ATOM 84 H LEU A 2 -1.375 3.919 -3.029 0.00 0.00 +0.150 HD ATOM 85 O MET A 1 -3.096 2.789 -4.774 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 CA MET A 1 -2.486 4.977 -5.688 0.00 0.00 +0.159 C BRANCH 86 88 ATOM 87 C MET A 1 -2.331 7.227 -4.610 0.00 0.00 +0.234 C ATOM 88 N MET A 1 -1.728 6.110 -5.126 0.00 0.00 -0.302 N ATOM 89 H MET A 1 -0.994 5.788 -4.499 0.00 0.00 +0.150 HD ATOM 90 O MET A 1 -1.966 7.653 -3.512 0.00 0.00 -0.274 OA BRANCH 87 91 ATOM 91 CA MET A 1 -3.359 7.974 -5.489 0.00 0.00 +0.162 C BRANCH 91 92 ATOM 92 N MET A 1 -4.330 8.633 -4.630 0.00 0.00 -0.302 N ATOM 93 H MET A 1 -3.985 9.194 -3.859 0.00 0.00 +0.150 HD ATOM 94 C MET A 1 -5.673 8.670 -4.924 0.00 0.00 +0.234 C ATOM 95 O MET A 1 -6.155 8.011 -5.842 0.00 0.00 -0.274 OA BRANCH 94 96 ATOM 96 CA MET A 1 -6.545 9.434 -3.893 0.00 0.00 +0.160 C BRANCH 96 97 ATOM 97 N MET A 1 -5.806 10.456 -3.136 0.00 0.00 -0.304 N ATOM 98 H MET A 1 -5.917 10.447 -2.130 0.00 0.00 +0.149 HD ATOM 99 C UNK A 0 -5.310 11.593 -3.732 0.00 0.00 +0.211 C ATOM 100 O UNK A 0 -5.313 11.777 -4.942 0.00 0.00 -0.276 OA ATOM 101 C UNK A 0 -4.710 12.581 -2.770 0.00 0.00 +0.109 C ENDBRANCH 96 97 BRANCH 96 102 ATOM 102 CB MET A 1 -7.846 9.939 -4.538 0.00 0.00 +0.042 C BRANCH 102 103 ATOM 103 CG MET A 1 -8.827 10.492 -3.504 0.00 0.00 +0.071 C BRANCH 103 104 ATOM 104 SD MET A 1 -10.420 10.881 -4.298 0.00 0.00 -0.164 S ATOM 105 CE MET A 1 -11.301 11.521 -2.854 0.00 0.00 +0.084 C ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 96 102 ENDBRANCH 94 96 ENDBRANCH 91 92 BRANCH 91 106 ATOM 106 CB MET A 1 -2.633 8.954 -6.451 0.00 0.00 +0.015 C ATOM 107 CG2 MET A 1 -3.563 9.375 -7.595 0.00 0.00 +0.010 C BRANCH 106 109 ATOM 108 CD1 MET A 1 -1.113 11.013 -6.621 0.00 0.00 +0.004 C ATOM 109 CG1 MET A 1 -2.031 10.182 -5.731 0.00 0.00 +0.002 C ENDBRANCH 106 109 ENDBRANCH 91 106 ENDBRANCH 87 91 ENDBRANCH 86 88 BRANCH 86 110 ATOM 110 CB MET A 1 -1.936 4.561 -7.060 0.00 0.00 +0.032 C BRANCH 110 111 ATOM 111 CG MET A 1 -2.124 5.634 -8.133 0.00 0.00 +0.003 C BRANCH 111 112 ATOM 112 CD MET A 1 -1.687 5.138 -9.513 0.00 0.00 +0.015 C BRANCH 112 113 ATOM 113 CE MET A 1 -1.740 6.227 -10.586 0.00 0.00 +0.077 C BRANCH 113 114 ATOM 114 NZ MET A 1 -3.090 6.711 -10.845 0.00 0.00 -0.330 NA ATOM 115 HZ1 MET A 1 -3.449 7.210 -10.033 0.00 0.00 +0.118 HD ATOM 116 HZ2 MET A 1 -3.718 5.921 -10.992 0.00 0.00 +0.118 HD ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 86 110 ENDBRANCH 82 86 ENDBRANCH 81 83 BRANCH 81 117 ATOM 117 CB LEU A 2 1.138 2.963 -4.260 0.00 0.00 +0.034 C BRANCH 117 118 ATOM 118 CG LEU A 2 1.987 2.061 -5.179 0.00 0.00 -0.015 C ATOM 119 CD2 LEU A 2 3.451 2.509 -5.117 0.00 0.00 +0.007 C ATOM 120 CD1 LEU A 2 1.503 2.092 -6.631 0.00 0.00 +0.007 C ENDBRANCH 117 118 ENDBRANCH 81 117 ENDBRANCH 77 81 ENDBRANCH 76 78 BRANCH 76 121 ATOM 121 CB PHE A 3 -1.240 -1.425 -1.689 0.00 0.00 +0.067 C BRANCH 121 122 ATOM 122 CG PHE A 3 -1.567 -2.411 -2.796 0.00 0.00 -0.045 A ATOM 123 CD2 PHE A 3 -0.695 -2.765 -3.832 0.00 0.00 +0.004 A ATOM 124 CE2 PHE A 3 -1.070 -3.705 -4.795 0.00 0.00 +0.000 A ATOM 125 CZ PHE A 3 -2.321 -4.312 -4.734 0.00 0.00 +0.000 A ATOM 126 CE1 PHE A 3 -3.200 -3.981 -3.710 0.00 0.00 +0.000 A ATOM 127 CD1 PHE A 3 -2.826 -3.037 -2.751 0.00 0.00 +0.004 A ENDBRANCH 121 122 ENDBRANCH 76 121 ENDBRANCH 72 76 ENDBRANCH 71 73 BRANCH 71 128 ATOM 128 C UNK A 4 3.953 -2.388 -0.288 0.00 0.00 +0.187 C BRANCH 128 129 ATOM 129 O UNK A 4 5.205 -3.053 -0.520 0.00 0.00 -0.393 OA ATOM 130 H UNK A 4 5.901 -2.398 -0.339 0.00 0.00 +0.209 HD ENDBRANCH 128 129 ENDBRANCH 71 128 ENDBRANCH 67 71 ENDBRANCH 1 68 BRANCH 1 131 ATOM 131 C UNK A 4 4.786 -7.474 -0.622 0.00 0.00 +0.034 C BRANCH 131 132 ATOM 132 C UNK A 4 4.856 -7.817 -2.128 0.00 0.00 -0.015 C ATOM 133 C UNK A 4 4.923 -6.590 -3.035 0.00 0.00 +0.007 C ATOM 134 C UNK A 4 3.716 -8.739 -2.564 0.00 0.00 +0.007 C ENDBRANCH 131 132 ENDBRANCH 1 131 TORSDOF 63