REMARK Name = BDB060484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 0 0.674 4.326 2.292 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 2 ATOM 2 S UNK A 0 1.018 6.012 2.493 0.00 0.00 +0.061 S ATOM 3 O UNK A 0 -0.115 6.741 1.959 0.00 0.00 -0.153 OA ATOM 4 O UNK A 0 2.385 6.253 2.086 0.00 0.00 -0.153 OA BRANCH 2 5 ATOM 5 C UNK A 0 0.984 6.296 4.251 0.00 0.00 +0.106 A ATOM 6 C UNK A 0 0.782 5.280 5.186 0.00 0.00 +0.029 A ATOM 7 C UNK A 0 0.803 5.579 6.550 0.00 0.00 +0.017 A ATOM 8 C UNK A 0 0.992 6.897 6.969 0.00 0.00 +0.018 A ATOM 9 BR UNK A 0 0.989 7.298 8.813 0.00 0.00 -0.050 Br ATOM 10 C UNK A 0 1.175 7.926 6.039 0.00 0.00 +0.017 A ATOM 11 C UNK A 0 1.175 7.619 4.676 0.00 0.00 +0.029 A ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C UNK A 0 -0.060 4.077 0.998 0.00 0.00 +0.205 C BRANCH 12 13 ATOM 13 C UNK A 0 0.567 4.535 -0.307 0.00 0.00 +0.229 C ATOM 14 N UNK A 0 -0.243 4.371 -1.410 0.00 0.00 -0.303 N ATOM 15 H UNK A 0 -1.166 3.946 -1.283 0.00 0.00 +0.149 HD ATOM 16 O UNK A 0 1.711 4.961 -0.401 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C UNK A 0 -0.074 5.182 -2.622 0.00 0.00 +0.156 C ATOM 18 C UNK A 0 -0.165 6.675 -2.327 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 19 C UNK A 0 1.149 4.856 -3.520 0.00 0.00 +0.233 C ATOM 20 N UNK A 0 1.693 3.603 -3.307 0.00 0.00 -0.310 N ATOM 21 H UNK A 0 1.539 3.236 -2.373 0.00 0.00 +0.149 HD ATOM 22 O UNK A 0 1.495 5.582 -4.449 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C UNK A 0 2.846 3.115 -4.073 0.00 0.00 +0.089 C BRANCH 23 24 ATOM 24 C UNK A 0 4.162 3.846 -3.729 0.00 0.00 +0.023 C BRANCH 24 25 ATOM 25 C UNK A 0 4.558 3.968 -2.257 0.00 0.00 +0.003 C BRANCH 25 26 ATOM 26 C UNK A 0 5.002 2.693 -1.545 0.00 0.00 +0.015 C BRANCH 26 27 ATOM 27 C UNK A 0 6.274 2.081 -2.137 0.00 0.00 +0.077 C BRANCH 27 28 ATOM 28 N UNK A 0 6.716 0.941 -1.345 0.00 0.00 -0.330 NA ATOM 29 H UNK A 0 7.010 1.253 -0.419 0.00 0.00 +0.118 HD ATOM 30 H UNK A 0 5.938 0.291 -1.190 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C UNK A 0 2.950 1.574 -3.961 0.00 0.00 +0.131 C BRANCH 31 32 ATOM 32 N UNK A 0 2.494 0.926 -5.220 0.00 0.00 -0.171 NA BRANCH 32 33 ATOM 33 S UNK A 0 3.628 0.367 -6.318 0.00 0.00 +0.033 S ATOM 34 O UNK A 0 4.705 1.331 -6.324 0.00 0.00 -0.158 OA ATOM 35 O UNK A 0 2.919 -0.010 -7.522 0.00 0.00 -0.158 OA BRANCH 33 36 ATOM 36 C UNK A 0 4.214 -1.141 -5.541 0.00 0.00 +0.188 C BRANCH 36 37 ATOM 37 C UNK A 0 5.598 -1.581 -6.031 0.00 0.00 +0.005 C ATOM 38 C UNK A 0 6.102 -2.742 -5.170 0.00 0.00 +0.009 C ATOM 39 C UNK A 0 5.600 -1.997 -7.503 0.00 0.00 +0.009 C ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C UNK A 0 1.066 0.633 -5.372 0.00 0.00 +0.204 C BRANCH 40 41 ATOM 41 C UNK A 0 0.596 -0.530 -4.517 0.00 0.00 +0.229 C ATOM 42 N LEU A 1 0.558 -1.757 -5.142 0.00 0.00 -0.303 N ATOM 43 H LEU A 1 1.043 -1.854 -6.032 0.00 0.00 +0.149 HD ATOM 44 O UNK A 0 0.278 -0.394 -3.335 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 CA LEU A 1 0.241 -2.963 -4.376 0.00 0.00 +0.159 C BRANCH 45 46 ATOM 46 C LEU A 1 1.487 -3.312 -3.537 0.00 0.00 +0.234 C ATOM 47 N UNK A 2 1.359 -3.718 -2.246 0.00 0.00 -0.307 N ATOM 48 H UNK A 2 2.280 -3.898 -1.837 0.00 0.00 +0.149 HD ATOM 49 O LEU A 1 2.623 -3.203 -4.004 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C UNK A 2 0.227 -4.336 -1.553 0.00 0.00 +0.114 C BRANCH 50 51 ATOM 51 C UNK A 2 0.341 -5.875 -1.555 0.00 0.00 +0.179 C BRANCH 51 52 ATOM 52 O UNK A 2 1.556 -6.379 -1.008 0.00 0.00 -0.393 OA ATOM 53 H UNK A 2 2.065 -5.632 -0.638 0.00 0.00 +0.209 HD ENDBRANCH 51 52 ENDBRANCH 50 51 BRANCH 50 54 ATOM 54 C UNK A 2 -0.010 -3.723 -0.150 0.00 0.00 +0.134 C BRANCH 54 55 ATOM 55 N UNK A 2 0.961 -4.067 0.965 0.00 0.00 -0.171 NA BRANCH 55 56 ATOM 56 S UNK A 2 2.528 -3.406 0.843 0.00 0.00 +0.029 S ATOM 57 O UNK A 2 2.401 -1.989 1.072 0.00 0.00 -0.158 OA ATOM 58 O UNK A 2 3.112 -3.940 -0.367 0.00 0.00 -0.158 OA ATOM 59 C UNK A 2 3.406 -4.141 2.210 0.00 0.00 +0.215 C ENDBRANCH 55 56 BRANCH 55 60 ATOM 60 C UNK A 2 0.280 -3.761 2.277 0.00 0.00 +0.204 C BRANCH 60 61 ATOM 61 C UNK A 2 -0.391 -5.016 2.828 0.00 0.00 +0.229 C ATOM 62 N UNK A 2 0.135 -5.479 4.030 0.00 0.00 -0.303 N ATOM 63 H UNK A 2 0.721 -4.834 4.556 0.00 0.00 +0.149 HD ATOM 64 O UNK A 2 -1.309 -5.579 2.237 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C UNK A 2 -0.555 -6.517 4.797 0.00 0.00 +0.156 C ATOM 66 C UNK A 2 0.434 -7.493 5.417 0.00 0.00 +0.038 C BRANCH 65 67 ATOM 67 C UNK A 2 -1.455 -5.818 5.832 0.00 0.00 +0.231 C ATOM 68 O UNK A 2 -2.614 -5.475 5.579 0.00 0.00 -0.274 OA ATOM 69 N UNK A 2 -0.863 -5.409 6.993 0.00 0.00 -0.328 N ATOM 70 H UNK A 2 0.135 -5.406 7.146 0.00 0.00 +0.145 HD ATOM 71 H UNK A 2 -1.411 -4.770 7.574 0.00 0.00 +0.145 HD ENDBRANCH 65 67 ENDBRANCH 62 65 ENDBRANCH 60 61 ENDBRANCH 55 60 ENDBRANCH 54 55 ENDBRANCH 50 54 ENDBRANCH 47 50 ENDBRANCH 45 46 BRANCH 45 72 ATOM 72 CB LEU A 1 -0.090 -4.154 -5.286 0.00 0.00 +0.034 C BRANCH 72 73 ATOM 73 CG LEU A 1 -1.508 -4.179 -5.891 0.00 0.00 -0.015 C ATOM 74 CD2 LEU A 1 -2.593 -4.346 -4.825 0.00 0.00 +0.007 C ATOM 75 CD1 LEU A 1 -1.815 -2.969 -6.775 0.00 0.00 +0.007 C ENDBRANCH 72 73 ENDBRANCH 45 72 ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 1 76 ATOM 76 C UNK A 0 1.882 3.427 2.434 0.00 0.00 +0.132 C BRANCH 76 77 ATOM 77 C UNK A 0 1.594 2.136 3.259 0.00 0.00 +0.093 C BRANCH 77 79 ATOM 78 C UNK A 0 -0.283 0.656 3.946 0.00 0.00 +0.234 C ATOM 79 N UNK A 0 0.169 1.737 3.209 0.00 0.00 -0.309 N ATOM 80 H UNK A 0 -0.460 2.531 3.259 0.00 0.00 +0.149 HD ATOM 81 O UNK A 0 0.474 -0.193 4.416 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C UNK A 0 -1.780 0.690 4.338 0.00 0.00 +0.159 C BRANCH 82 84 ATOM 83 C UNK A 0 -3.935 1.725 3.959 0.00 0.00 +0.229 C ATOM 84 N UNK A 0 -2.718 1.334 3.416 0.00 0.00 -0.303 N ATOM 85 H UNK A 0 -2.676 1.055 2.428 0.00 0.00 +0.149 HD ATOM 86 O UNK A 0 -4.035 2.056 5.141 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 C UNK A 0 -5.157 1.604 3.080 0.00 0.00 +0.204 C BRANCH 87 88 ATOM 88 N UNK A 0 -5.112 2.178 1.707 0.00 0.00 -0.171 NA BRANCH 88 89 ATOM 89 S UNK A 0 -5.079 3.883 1.620 0.00 0.00 +0.029 S ATOM 90 O UNK A 0 -4.995 4.183 0.203 0.00 0.00 -0.158 OA ATOM 91 O UNK A 0 -6.158 4.377 2.444 0.00 0.00 -0.158 OA ATOM 92 C UNK A 0 -3.529 4.339 2.358 0.00 0.00 +0.215 C ENDBRANCH 88 89 BRANCH 88 93 ATOM 93 C UNK A 0 -6.247 1.607 0.874 0.00 0.00 +0.132 C BRANCH 93 94 ATOM 94 C UNK A 0 -5.716 1.050 -0.468 0.00 0.00 +0.093 C BRANCH 94 96 ATOM 95 C UNK A 0 -3.742 -0.492 -0.993 0.00 0.00 +0.236 C ATOM 96 N UNK A 0 -4.750 -0.023 -0.212 0.00 0.00 -0.309 N ATOM 97 H UNK A 0 -5.133 -0.805 0.302 0.00 0.00 +0.149 HD ATOM 98 O UNK A 0 -3.514 -1.706 -0.892 0.00 0.00 -0.274 OA BRANCH 95 99 ATOM 99 C UNK A 0 -2.800 0.366 -1.871 0.00 0.00 +0.187 C BRANCH 99 102 ATOM 100 C UNK A 0 0.395 0.239 0.178 0.00 0.00 +0.109 C ATOM 101 C UNK A 0 -1.060 0.480 -0.090 0.00 0.00 +0.211 C ATOM 102 N UNK A 0 -1.445 0.151 -1.359 0.00 0.00 -0.302 N ATOM 103 H UNK A 0 -0.758 -0.251 -2.010 0.00 0.00 +0.150 HD ATOM 104 O UNK A 0 -1.812 0.944 0.767 0.00 0.00 -0.276 OA ENDBRANCH 99 102 BRANCH 99 105 ATOM 105 C UNK A 0 -3.028 1.831 -2.284 0.00 0.00 +0.141 C ATOM 106 C UNK A 0 -2.206 2.164 -3.537 0.00 0.00 +0.040 C BRANCH 105 107 ATOM 107 O UNK A 0 -2.639 2.791 -1.288 0.00 0.00 -0.390 OA ATOM 108 H UNK A 0 -3.365 2.822 -0.634 0.00 0.00 +0.210 HD ENDBRANCH 105 107 ENDBRANCH 99 105 ENDBRANCH 95 99 ENDBRANCH 94 96 BRANCH 94 109 ATOM 109 C UNK A 0 -6.898 0.540 -1.318 0.00 0.00 +0.058 C BRANCH 109 110 ATOM 110 C UNK A 0 -6.542 0.272 -2.762 0.00 0.00 -0.046 A ATOM 111 C UNK A 0 -6.499 1.319 -3.692 0.00 0.00 +0.004 A ATOM 112 C UNK A 0 -6.151 1.072 -5.022 0.00 0.00 +0.000 A ATOM 113 C UNK A 0 -5.847 -0.221 -5.434 0.00 0.00 +0.000 A ATOM 114 C UNK A 0 -5.878 -1.273 -4.520 0.00 0.00 +0.000 A ATOM 115 C UNK A 0 -6.229 -1.025 -3.195 0.00 0.00 +0.004 A ENDBRANCH 109 110 ENDBRANCH 94 109 ENDBRANCH 93 94 ENDBRANCH 88 93 ENDBRANCH 87 88 ENDBRANCH 83 87 ENDBRANCH 82 84 BRANCH 82 116 ATOM 116 C UNK A 0 -2.278 -0.737 4.662 0.00 0.00 +0.043 C BRANCH 116 117 ATOM 117 C UNK A 0 -2.222 -1.029 6.163 0.00 0.00 +0.123 C BRANCH 117 118 ATOM 118 C UNK A 0 -2.580 -2.452 6.501 0.00 0.00 +0.305 C ATOM 119 O UNK A 0 -2.180 -3.052 7.488 0.00 0.00 -0.251 OA BRANCH 118 120 ATOM 120 O UNK A 0 -3.401 -3.017 5.604 0.00 0.00 -0.481 OA ATOM 121 H UNK A 0 -3.403 -3.997 5.781 0.00 0.00 +0.295 HD ENDBRANCH 118 120 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 82 116 ENDBRANCH 78 82 ENDBRANCH 77 79 BRANCH 77 122 ATOM 122 C UNK A 0 2.619 1.041 2.841 0.00 0.00 +0.058 C BRANCH 122 123 ATOM 123 C UNK A 0 3.954 1.261 3.520 0.00 0.00 -0.046 A ATOM 124 C UNK A 0 4.988 1.940 2.864 0.00 0.00 +0.004 A ATOM 125 C UNK A 0 6.185 2.207 3.527 0.00 0.00 +0.000 A ATOM 126 C UNK A 0 6.366 1.786 4.843 0.00 0.00 +0.000 A ATOM 127 C UNK A 0 5.343 1.105 5.502 0.00 0.00 +0.000 A ATOM 128 C UNK A 0 4.143 0.847 4.844 0.00 0.00 +0.004 A ENDBRANCH 122 123 ENDBRANCH 77 122 ENDBRANCH 76 77 ENDBRANCH 1 76 TORSDOF 56