REMARK Name = BDB055194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 0.174 -1.259 -0.103 0.00 0.00 +0.108 C ATOM 2 C UNK A 2 -0.479 -1.435 1.318 0.00 0.00 +0.237 C ATOM 3 O UNK A 2 -1.188 -0.549 1.810 0.00 0.00 -0.273 OA ATOM 4 N UNK A 2 -0.453 -2.605 2.023 0.00 0.00 -0.302 N ATOM 5 H UNK A 2 -1.001 -2.514 2.868 0.00 0.00 +0.150 HD ATOM 6 C UNK A 2 0.137 -3.908 1.709 0.00 0.00 +0.169 C ATOM 7 C UNK A 2 -0.856 -4.768 0.911 0.00 0.00 +0.234 C ATOM 8 O UNK A 2 -0.492 -5.470 -0.028 0.00 0.00 -0.274 OA ATOM 9 N UNK A 2 -2.133 -4.823 1.434 0.00 0.00 -0.302 N ATOM 10 H UNK A 2 -2.312 -4.376 2.324 0.00 0.00 +0.150 HD ATOM 11 C UNK A 2 -3.062 -5.889 1.034 0.00 0.00 +0.159 C ATOM 12 C UNK A 2 -4.408 -5.507 1.674 0.00 0.00 +0.234 C ATOM 13 O UNK A 2 -4.603 -5.665 2.884 0.00 0.00 -0.274 OA ATOM 14 N UNK A 2 -5.390 -4.877 0.973 0.00 0.00 -0.302 N ATOM 15 H UNK A 2 -6.220 -4.750 1.529 0.00 0.00 +0.150 HD ATOM 16 C UNK A 2 -5.355 -4.239 -0.346 0.00 0.00 +0.163 C ATOM 17 C UNK A 2 -5.306 -2.684 -0.318 0.00 0.00 +0.234 C ATOM 18 O UNK A 2 -4.563 -2.095 -1.113 0.00 0.00 -0.274 OA ATOM 19 N UNK A 2 -6.156 -1.908 0.421 0.00 0.00 -0.302 N ATOM 20 H UNK A 2 -5.987 -0.910 0.270 0.00 0.00 +0.150 HD ATOM 21 C UNK A 2 -6.967 -2.198 1.613 0.00 0.00 +0.159 C ATOM 22 C UNK A 2 -8.096 -1.133 1.769 0.00 0.00 +0.234 C ATOM 23 O UNK A 2 -8.278 -0.497 2.810 0.00 0.00 -0.274 OA ATOM 24 N UNK A 2 -9.013 -0.935 0.774 0.00 0.00 -0.302 N ATOM 25 H UNK A 2 -9.695 -0.234 1.037 0.00 0.00 +0.150 HD ATOM 26 C UNK A 2 -9.227 -1.710 -0.439 0.00 0.00 +0.159 C ATOM 27 C UNK A 2 -8.413 -1.285 -1.677 0.00 0.00 +0.234 C ATOM 28 O UNK A 2 -8.076 -2.159 -2.488 0.00 0.00 -0.274 OA ATOM 29 N UNK A 2 -8.148 -0.014 -2.052 0.00 0.00 -0.302 N ATOM 30 H UNK A 2 -7.524 -0.028 -2.852 0.00 0.00 +0.150 HD ATOM 31 C UNK A 2 -8.444 1.324 -1.540 0.00 0.00 +0.159 C ATOM 32 C UNK A 2 -7.534 1.775 -0.366 0.00 0.00 +0.234 C ATOM 33 O UNK A 2 -6.771 1.013 0.223 0.00 0.00 -0.274 OA ATOM 34 N UNK A 2 -7.645 3.125 -0.089 0.00 0.00 -0.300 N ATOM 35 H UNK A 2 -8.035 3.702 -0.836 0.00 0.00 +0.150 HD ATOM 36 C UNK A 2 -6.844 3.869 0.906 0.00 0.00 +0.108 C ATOM 37 C UNK A 2 -7.175 3.377 2.326 0.00 0.00 +0.041 C ATOM 38 C UNK A 2 -5.316 3.753 0.664 0.00 0.00 +0.035 C ATOM 39 C UNK A 2 -4.843 4.010 -0.779 0.00 0.00 +0.007 C ATOM 40 C UNK A 2 -4.054 5.302 -1.018 0.00 0.00 +0.027 C ATOM 41 C UNK A 2 -2.973 5.656 -0.033 0.00 0.00 -0.031 C ATOM 42 C UNK A 2 -1.801 5.035 0.172 0.00 0.00 -0.031 C ATOM 43 C UNK A 2 -1.318 3.770 -0.472 0.00 0.00 +0.027 C ATOM 44 C UNK A 2 -0.744 3.993 -1.873 0.00 0.00 +0.004 C ATOM 45 C UNK A 2 -0.295 2.678 -2.520 0.00 0.00 +0.000 C ATOM 46 C UNK A 2 1.026 2.151 -1.947 0.00 0.00 +0.000 C ATOM 47 C UNK A 2 1.014 0.641 -1.704 0.00 0.00 +0.003 C ATOM 48 C UNK A 2 0.242 0.266 -0.427 0.00 0.00 +0.035 C ATOM 49 C UNK A 2 -0.776 -1.927 -1.116 0.00 0.00 +0.041 C ENDROOT BRANCH 1 51 ATOM 50 C UNK A 2 2.576 -1.411 0.510 0.00 0.00 +0.234 C ATOM 51 N UNK A 2 1.506 -1.884 -0.227 0.00 0.00 -0.300 N ATOM 52 H UNK A 2 1.730 -2.239 -1.148 0.00 0.00 +0.150 HD ATOM 53 O UNK A 2 2.448 -0.709 1.514 0.00 0.00 -0.274 OA BRANCH 50 54 ATOM 54 C UNK A 2 3.961 -1.783 -0.047 0.00 0.00 +0.163 C BRANCH 54 56 ATOM 55 C UNK A 2 5.256 0.206 -0.758 0.00 0.00 +0.236 C ATOM 56 N UNK A 2 4.790 -0.617 0.243 0.00 0.00 -0.302 N ATOM 57 H UNK A 2 4.716 -0.258 1.190 0.00 0.00 +0.150 HD ATOM 58 O UNK A 2 5.135 -0.065 -1.953 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C UNK A 2 5.931 1.494 -0.250 0.00 0.00 +0.187 C BRANCH 59 61 ATOM 60 C UNK A 2 8.072 1.190 -1.379 0.00 0.00 +0.234 C ATOM 61 N UNK A 2 6.898 1.900 -1.264 0.00 0.00 -0.300 N ATOM 62 H UNK A 2 6.468 2.277 -2.102 0.00 0.00 +0.150 HD ATOM 63 O UNK A 2 8.483 0.440 -0.491 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C UNK A 2 8.813 1.342 -2.727 0.00 0.00 +0.159 C BRANCH 64 66 ATOM 65 C UNK A 2 11.117 1.440 -1.918 0.00 0.00 +0.234 C ATOM 66 N UNK A 2 10.125 0.711 -2.549 0.00 0.00 -0.302 N ATOM 67 H UNK A 2 10.057 -0.256 -2.257 0.00 0.00 +0.150 HD ATOM 68 O UNK A 2 11.040 2.662 -1.776 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C UNK A 2 12.372 0.657 -1.451 0.00 0.00 +0.159 C BRANCH 69 71 ATOM 70 C UNK A 2 14.489 1.676 -0.603 0.00 0.00 +0.236 C ATOM 71 N UNK A 2 13.120 1.591 -0.603 0.00 0.00 -0.302 N ATOM 72 H UNK A 2 12.579 2.378 -0.250 0.00 0.00 +0.150 HD ATOM 73 O UNK A 2 15.211 0.896 -1.229 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C UNK A 2 15.072 2.795 0.274 0.00 0.00 +0.184 C BRANCH 74 76 ATOM 75 C LEU A 1 17.287 3.206 1.352 0.00 0.00 +0.234 C ATOM 76 N UNK A 2 16.496 2.510 0.474 0.00 0.00 -0.301 N ATOM 77 H UNK A 2 16.905 1.803 -0.133 0.00 0.00 +0.150 HD ATOM 78 O LEU A 1 16.856 4.154 2.011 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 CA LEU A 1 18.729 2.673 1.500 0.00 0.00 +0.159 C BRANCH 79 82 ATOM 80 C UNK A 0 20.758 5.824 1.969 0.00 0.00 +0.109 C ATOM 81 C UNK A 0 20.168 4.645 1.248 0.00 0.00 +0.211 C ATOM 82 N LEU A 1 19.527 3.748 2.074 0.00 0.00 -0.304 N ATOM 83 H LEU A 1 19.178 4.127 2.948 0.00 0.00 +0.149 HD ATOM 84 O UNK A 0 20.247 4.510 0.032 0.00 0.00 -0.276 OA ENDBRANCH 79 82 BRANCH 79 85 ATOM 85 CB LEU A 1 18.712 1.426 2.399 0.00 0.00 +0.034 C BRANCH 85 86 ATOM 86 CG LEU A 1 20.027 0.626 2.509 0.00 0.00 -0.015 C ATOM 87 CD2 LEU A 1 20.544 0.158 1.148 0.00 0.00 +0.007 C ATOM 88 CD1 LEU A 1 21.125 1.370 3.270 0.00 0.00 +0.007 C ENDBRANCH 85 86 ENDBRANCH 79 85 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 89 ATOM 89 C UNK A 2 14.819 4.172 -0.355 0.00 0.00 +0.187 C BRANCH 89 90 ATOM 90 O UNK A 2 14.757 5.185 0.654 0.00 0.00 -0.393 OA ATOM 91 H UNK A 2 15.590 5.115 1.169 0.00 0.00 +0.209 HD ENDBRANCH 89 90 ENDBRANCH 74 89 ENDBRANCH 70 74 ENDBRANCH 69 71 BRANCH 69 92 ATOM 92 C UNK A 2 12.041 -0.635 -0.692 0.00 0.00 +0.041 C BRANCH 92 93 ATOM 93 C UNK A 2 13.281 -1.392 -0.215 0.00 0.00 +0.098 C BRANCH 93 94 ATOM 94 C UNK A 2 12.939 -2.769 0.304 0.00 0.00 +0.211 C ATOM 95 O UNK A 2 11.815 -3.253 0.308 0.00 0.00 -0.276 OA ATOM 96 N UNK A 2 14.014 -3.469 0.779 0.00 0.00 -0.329 N ATOM 97 H UNK A 2 14.954 -3.223 0.514 0.00 0.00 +0.145 HD ATOM 98 H UNK A 2 13.842 -4.429 1.047 0.00 0.00 +0.145 HD ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 69 92 ENDBRANCH 65 69 ENDBRANCH 64 66 BRANCH 64 99 ATOM 99 C UNK A 2 8.009 0.643 -3.831 0.00 0.00 +0.043 C BRANCH 99 100 ATOM 100 C UNK A 2 8.731 0.631 -5.174 0.00 0.00 +0.123 C BRANCH 100 101 ATOM 101 C UNK A 2 7.802 0.208 -6.282 0.00 0.00 +0.305 C ATOM 102 O UNK A 2 7.377 0.968 -7.139 0.00 0.00 -0.251 OA BRANCH 101 103 ATOM 103 O UNK A 2 7.472 -1.100 -6.245 0.00 0.00 -0.481 OA ATOM 104 H UNK A 2 7.856 -1.595 -5.496 0.00 0.00 +0.295 HD ENDBRANCH 101 103 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 64 99 ENDBRANCH 60 64 ENDBRANCH 59 61 BRANCH 59 105 ATOM 105 C UNK A 2 4.854 2.569 -0.013 0.00 0.00 +0.141 C ATOM 106 C UNK A 2 5.380 3.700 0.863 0.00 0.00 +0.040 C BRANCH 105 107 ATOM 107 O UNK A 2 4.438 3.133 -1.267 0.00 0.00 -0.390 OA ATOM 108 H UNK A 2 3.676 3.710 -1.086 0.00 0.00 +0.210 HD ENDBRANCH 105 107 ENDBRANCH 59 105 ENDBRANCH 55 59 ENDBRANCH 54 56 BRANCH 54 109 ATOM 109 C UNK A 2 4.507 -3.056 0.605 0.00 0.00 +0.067 C BRANCH 109 110 ATOM 110 C UNK A 2 5.733 -3.593 -0.102 0.00 0.00 -0.045 A ATOM 111 C UNK A 2 5.624 -4.669 -0.994 0.00 0.00 +0.004 A ATOM 112 C UNK A 2 6.754 -5.160 -1.653 0.00 0.00 +0.000 A ATOM 113 C UNK A 2 8.001 -4.580 -1.434 0.00 0.00 +0.000 A ATOM 114 C UNK A 2 8.120 -3.507 -0.551 0.00 0.00 +0.000 A ATOM 115 C UNK A 2 6.993 -3.017 0.109 0.00 0.00 +0.004 A ENDBRANCH 109 110 ENDBRANCH 54 109 ENDBRANCH 50 54 ENDBRANCH 1 51 BRANCH 36 116 ATOM 116 C UNK A 2 -7.295 5.365 0.810 0.00 0.00 +0.237 C ATOM 117 N UNK A 2 -8.655 5.568 0.890 0.00 0.00 -0.302 N ATOM 118 H UNK A 2 -9.278 4.791 1.095 0.00 0.00 +0.150 HD ATOM 119 O UNK A 2 -6.516 6.307 0.697 0.00 0.00 -0.273 OA BRANCH 117 120 ATOM 120 C UNK A 2 -9.251 6.896 0.749 0.00 0.00 +0.159 C BRANCH 120 121 ATOM 121 C UNK A 2 -10.623 6.936 1.462 0.00 0.00 +0.234 C ATOM 122 N UNK A 2 -11.250 8.165 1.443 0.00 0.00 -0.302 N ATOM 123 H UNK A 2 -10.937 8.838 0.746 0.00 0.00 +0.150 HD ATOM 124 O UNK A 2 -11.115 5.948 2.007 0.00 0.00 -0.274 OA BRANCH 122 125 ATOM 125 C UNK A 2 -12.663 8.287 1.783 0.00 0.00 +0.167 C BRANCH 125 126 ATOM 126 C UNK A 2 -13.533 7.680 0.660 0.00 0.00 +0.231 C ATOM 127 O UNK A 2 -13.135 7.454 -0.478 0.00 0.00 -0.274 OA ATOM 128 N UNK A 2 -14.839 7.443 0.993 0.00 0.00 -0.328 N ATOM 129 H UNK A 2 -15.363 6.944 0.281 0.00 0.00 +0.145 HD ATOM 130 H UNK A 2 -15.070 7.200 1.946 0.00 0.00 +0.145 HD ENDBRANCH 125 126 BRANCH 125 131 ATOM 131 C UNK A 2 -13.084 9.745 2.017 0.00 0.00 +0.127 C BRANCH 131 132 ATOM 132 C UNK A 2 -12.754 10.626 0.830 0.00 0.00 +0.213 C ATOM 133 O UNK A 2 -11.803 10.422 0.085 0.00 0.00 -0.276 OA ATOM 134 N UNK A 2 -13.555 11.714 0.659 0.00 0.00 -0.329 N ATOM 135 H UNK A 2 -14.416 11.859 1.167 0.00 0.00 +0.145 HD ATOM 136 H UNK A 2 -13.392 12.284 -0.165 0.00 0.00 +0.145 HD ENDBRANCH 131 132 ENDBRANCH 125 131 ENDBRANCH 122 125 ENDBRANCH 120 121 BRANCH 120 137 ATOM 137 C UNK A 2 -9.344 7.306 -0.733 0.00 0.00 +0.043 C BRANCH 137 138 ATOM 138 C UNK A 2 -10.212 6.372 -1.579 0.00 0.00 +0.123 C BRANCH 138 139 ATOM 139 C UNK A 2 -9.363 5.562 -2.513 0.00 0.00 +0.305 C ATOM 140 O UNK A 2 -8.720 4.563 -2.225 0.00 0.00 -0.251 OA BRANCH 139 141 ATOM 141 O UNK A 2 -9.337 6.072 -3.760 0.00 0.00 -0.481 OA ATOM 142 H UNK A 2 -8.731 5.499 -4.273 0.00 0.00 +0.295 HD ENDBRANCH 139 141 ENDBRANCH 138 139 ENDBRANCH 137 138 ENDBRANCH 120 137 ENDBRANCH 117 120 ENDBRANCH 36 116 BRANCH 11 143 ATOM 143 C UNK A 2 -2.556 -7.242 1.595 0.00 0.00 +0.034 C BRANCH 143 144 ATOM 144 C UNK A 2 -3.125 -8.523 0.955 0.00 0.00 -0.015 C ATOM 145 C UNK A 2 -2.848 -8.597 -0.545 0.00 0.00 +0.007 C ATOM 146 C UNK A 2 -4.605 -8.731 1.249 0.00 0.00 +0.007 C ENDBRANCH 143 144 ENDBRANCH 11 143 BRANCH 31 147 ATOM 147 C UNK A 2 -9.932 1.614 -1.314 0.00 0.00 +0.043 C BRANCH 147 148 ATOM 148 C UNK A 2 -10.756 1.481 -2.597 0.00 0.00 +0.123 C BRANCH 148 149 ATOM 149 C UNK A 2 -12.218 1.711 -2.328 0.00 0.00 +0.305 C ATOM 150 O UNK A 2 -12.736 1.973 -1.256 0.00 0.00 -0.251 OA BRANCH 149 151 ATOM 151 O UNK A 2 -12.963 1.587 -3.442 0.00 0.00 -0.481 OA ATOM 152 H UNK A 2 -13.881 1.760 -3.143 0.00 0.00 +0.295 HD ENDBRANCH 149 151 ENDBRANCH 148 149 ENDBRANCH 147 148 ENDBRANCH 31 147 BRANCH 26 153 ATOM 153 C UNK A 2 -10.729 -1.807 -0.787 0.00 0.00 +0.034 C BRANCH 153 154 ATOM 154 C UNK A 2 -11.425 -3.121 -0.364 0.00 0.00 -0.015 C ATOM 155 C UNK A 2 -11.255 -3.437 1.122 0.00 0.00 +0.007 C ATOM 156 C UNK A 2 -10.978 -4.306 -1.224 0.00 0.00 +0.007 C ENDBRANCH 153 154 ENDBRANCH 26 153 BRANCH 6 157 ATOM 157 C UNK A 2 0.474 -4.688 2.987 0.00 0.00 +0.152 C BRANCH 157 158 ATOM 158 C UNK A 2 1.830 -4.344 3.516 0.00 0.00 +0.307 C ATOM 159 O UNK A 2 2.696 -3.681 2.977 0.00 0.00 -0.251 OA BRANCH 158 160 ATOM 160 O UNK A 2 2.047 -4.894 4.727 0.00 0.00 -0.481 OA ATOM 161 H UNK A 2 2.955 -4.612 4.965 0.00 0.00 +0.295 HD ENDBRANCH 158 160 ENDBRANCH 157 158 ENDBRANCH 6 157 BRANCH 21 162 ATOM 162 C UNK A 2 -6.058 -2.227 2.857 0.00 0.00 +0.032 C BRANCH 162 163 ATOM 163 C UNK A 2 -6.696 -2.708 4.171 0.00 0.00 +0.003 C BRANCH 163 164 ATOM 164 C UNK A 2 -7.566 -3.959 4.050 0.00 0.00 +0.015 C BRANCH 164 165 ATOM 165 C UNK A 2 -8.008 -4.459 5.425 0.00 0.00 +0.077 C BRANCH 165 166 ATOM 166 N UNK A 2 -8.939 -5.577 5.271 0.00 0.00 -0.330 NA ATOM 167 H UNK A 2 -9.170 -5.943 6.196 0.00 0.00 +0.118 HD ATOM 168 H UNK A 2 -9.816 -5.230 4.888 0.00 0.00 +0.118 HD ENDBRANCH 165 166 ENDBRANCH 164 165 ENDBRANCH 163 164 ENDBRANCH 162 163 ENDBRANCH 21 162 BRANCH 16 169 ATOM 169 C UNK A 2 -6.549 -4.660 -1.214 0.00 0.00 +0.069 C BRANCH 169 170 ATOM 170 C UNK A 2 -6.631 -6.133 -1.490 0.00 0.00 -0.020 A ATOM 171 C UNK A 2 -5.912 -6.861 -2.491 0.00 0.00 +0.003 A ATOM 172 C UNK A 2 -6.318 -8.194 -2.413 0.00 0.00 +0.047 A ATOM 173 C UNK A 2 -5.812 -9.191 -3.256 0.00 0.00 +0.026 A ATOM 174 C UNK A 2 -4.861 -8.813 -4.208 0.00 0.00 +0.002 A ATOM 175 C UNK A 2 -4.436 -7.492 -4.313 0.00 0.00 +0.001 A ATOM 176 N UNK A 2 -7.249 -8.277 -1.404 0.00 0.00 -0.360 N ATOM 177 H UNK A 2 -7.719 -9.125 -1.126 0.00 0.00 +0.165 HD ATOM 178 C UNK A 2 -4.954 -6.507 -3.461 0.00 0.00 +0.010 A ATOM 179 C UNK A 2 -7.449 -7.043 -0.844 0.00 0.00 +0.087 A ENDBRANCH 169 170 ENDBRANCH 16 169 TORSDOF 57