REMARK Name = BDB060277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 3 -2.300 -2.242 -4.819 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 3 -2.607 -3.571 -3.976 0.00 0.00 +0.234 C ATOM 3 N UNK A 3 -1.991 -3.720 -2.751 0.00 0.00 -0.305 N ATOM 4 H UNK A 3 -1.108 -3.216 -2.695 0.00 0.00 +0.149 HD ATOM 5 O UNK A 3 -3.339 -4.458 -4.422 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C UNK A 3 -1.966 -4.975 -1.964 0.00 0.00 +0.200 C BRANCH 6 7 ATOM 7 C UNK A 3 -3.096 -5.376 -0.955 0.00 0.00 +0.231 C ATOM 8 N UNK A 3 -3.420 -4.500 0.088 0.00 0.00 -0.303 N ATOM 9 H UNK A 3 -2.646 -3.872 0.311 0.00 0.00 +0.149 HD ATOM 10 O UNK A 3 -3.704 -6.439 -1.090 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C UNK A 3 -4.236 -4.890 1.297 0.00 0.00 +0.159 C ATOM 12 C UNK A 3 -5.551 -5.632 0.916 0.00 0.00 +0.234 C ATOM 13 O UNK A 3 -6.107 -6.411 1.683 0.00 0.00 -0.274 OA ATOM 14 N UNK A 3 -6.088 -5.155 -0.259 0.00 0.00 -0.302 N ATOM 15 H UNK A 3 -5.345 -4.928 -0.896 0.00 0.00 +0.150 HD ATOM 16 C UNK A 3 -7.303 -5.569 -0.944 0.00 0.00 +0.170 C ATOM 17 C UNK A 3 -7.980 -4.249 -1.400 0.00 0.00 +0.237 C ATOM 18 O UNK A 3 -9.099 -3.949 -0.956 0.00 0.00 -0.274 OA ATOM 19 N UNK A 3 -7.370 -3.441 -2.345 0.00 0.00 -0.286 N ATOM 20 C UNK A 3 -6.076 -3.584 -3.030 0.00 0.00 +0.165 C ATOM 21 C UNK A 3 -6.500 -3.562 -4.506 0.00 0.00 +0.070 C ATOM 22 C UNK A 3 -7.671 -2.587 -4.554 0.00 0.00 +0.186 C ATOM 23 F UNK A 3 -7.227 -1.348 -4.886 0.00 0.00 -0.244 F ATOM 24 C UNK A 3 -5.100 -2.396 -2.712 0.00 0.00 +0.234 C ATOM 25 O UNK A 3 -4.987 -1.421 -3.455 0.00 0.00 -0.274 OA ATOM 26 N UNK A 3 -4.337 -2.464 -1.561 0.00 0.00 -0.302 N ATOM 27 H UNK A 3 -4.499 -3.212 -0.895 0.00 0.00 +0.150 HD ATOM 28 C UNK A 3 -3.465 -1.368 -1.081 0.00 0.00 +0.159 C ATOM 29 C UNK A 3 -1.926 -1.815 -0.708 0.00 0.00 +0.234 C ATOM 30 O UNK A 3 -1.684 -2.587 0.226 0.00 0.00 -0.274 OA ATOM 31 N UNK A 3 -0.871 -1.327 -1.479 0.00 0.00 -0.300 N ATOM 32 H UNK A 3 -1.149 -0.638 -2.162 0.00 0.00 +0.150 HD ATOM 33 C UNK A 3 0.663 -1.456 -1.383 0.00 0.00 +0.187 C ATOM 34 C UNK A 3 1.280 -0.018 -1.304 0.00 0.00 +0.236 C ATOM 35 O UNK A 3 1.166 0.756 -2.250 0.00 0.00 -0.274 OA ATOM 36 N UNK A 3 1.720 0.435 -0.079 0.00 0.00 -0.305 N ATOM 37 H UNK A 3 1.883 -0.206 0.686 0.00 0.00 +0.149 HD ATOM 38 C UNK A 3 1.835 1.873 0.238 0.00 0.00 +0.200 C ATOM 39 C UNK A 3 2.047 2.192 1.747 0.00 0.00 +0.231 C ATOM 40 O UNK A 3 3.177 2.242 2.234 0.00 0.00 -0.274 OA ATOM 41 N UNK A 3 0.922 2.142 2.567 0.00 0.00 -0.303 N ATOM 42 H UNK A 3 1.131 1.423 3.262 0.00 0.00 +0.149 HD ATOM 43 C UNK A 3 0.540 3.317 3.394 0.00 0.00 +0.159 C ATOM 44 C UNK A 3 -0.622 3.034 4.421 0.00 0.00 +0.234 C ATOM 45 O UNK A 3 -0.804 3.782 5.383 0.00 0.00 -0.274 OA ATOM 46 N UNK A 3 -1.494 1.998 4.140 0.00 0.00 -0.301 N ATOM 47 H UNK A 3 -1.114 1.232 3.598 0.00 0.00 +0.150 HD ATOM 48 C UNK A 3 -2.598 1.616 5.064 0.00 0.00 +0.176 C ATOM 49 C UNK A 3 -3.739 0.756 4.412 0.00 0.00 +0.136 C ATOM 50 N UNK A 3 -3.405 -0.618 3.996 0.00 0.00 -0.313 N ATOM 51 H UNK A 3 -2.427 -0.789 3.792 0.00 0.00 +0.149 HD ATOM 52 C UNK A 3 -4.348 -1.518 3.522 0.00 0.00 +0.213 C ATOM 53 O UNK A 3 -5.555 -1.283 3.526 0.00 0.00 -0.276 OA ATOM 54 C UNK A 3 -3.773 -2.845 2.974 0.00 0.00 +0.098 C ATOM 55 C UNK A 3 -8.232 -2.564 -3.136 0.00 0.00 +0.145 C ATOM 56 C UNK A 3 -4.761 -3.654 2.116 0.00 0.00 +0.041 C BRANCH 48 57 ATOM 57 C UNK A 3 -2.091 0.896 6.329 0.00 0.00 +0.232 C ATOM 58 O UNK A 3 -2.719 0.865 7.385 0.00 0.00 -0.274 OA ATOM 59 N UNK A 3 -0.952 0.148 6.199 0.00 0.00 -0.328 N ATOM 60 H UNK A 3 -0.386 0.159 5.358 0.00 0.00 +0.145 HD ATOM 61 H UNK A 3 -0.592 -0.317 7.019 0.00 0.00 +0.145 HD ENDBRANCH 48 57 BRANCH 33 62 ATOM 62 C UNK A 3 1.258 -2.156 -2.620 0.00 0.00 +0.141 C ATOM 63 C UNK A 3 2.776 -2.291 -2.552 0.00 0.00 +0.040 C BRANCH 62 64 ATOM 64 O UNK A 3 0.693 -3.462 -2.677 0.00 0.00 -0.390 OA ATOM 65 H UNK A 3 1.141 -3.961 -3.410 0.00 0.00 +0.210 HD ENDBRANCH 62 64 ENDBRANCH 33 62 BRANCH 16 66 ATOM 66 C UNK A 3 -8.291 -6.412 -0.137 0.00 0.00 +0.152 C BRANCH 66 67 ATOM 67 C UNK A 3 -9.383 -6.931 -1.035 0.00 0.00 +0.307 C ATOM 68 O UNK A 3 -9.313 -7.993 -1.638 0.00 0.00 -0.251 OA BRANCH 67 69 ATOM 69 O UNK A 3 -10.440 -6.104 -1.170 0.00 0.00 -0.481 OA ATOM 70 H UNK A 3 -10.292 -5.209 -0.775 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 66 67 ENDBRANCH 16 66 BRANCH 28 71 ATOM 71 C UNK A 3 -4.197 -0.697 0.097 0.00 0.00 +0.043 C BRANCH 71 72 ATOM 72 C UNK A 3 -5.716 -0.491 -0.022 0.00 0.00 +0.123 C BRANCH 72 73 ATOM 73 C UNK A 3 -6.111 0.452 -1.127 0.00 0.00 +0.305 C ATOM 74 O UNK A 3 -5.376 1.092 -1.857 0.00 0.00 -0.251 OA BRANCH 73 75 ATOM 75 O UNK A 3 -7.449 0.550 -1.254 0.00 0.00 -0.481 OA ATOM 76 H UNK A 3 -7.571 1.185 -1.991 0.00 0.00 +0.295 HD ENDBRANCH 73 75 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 28 71 BRANCH 43 77 ATOM 77 C UNK A 3 0.111 4.512 2.517 0.00 0.00 +0.043 C BRANCH 77 78 ATOM 78 C UNK A 3 0.394 5.875 3.164 0.00 0.00 +0.123 C BRANCH 78 79 ATOM 79 C UNK A 3 1.863 6.229 3.087 0.00 0.00 +0.305 C ATOM 80 O UNK A 3 2.749 5.437 2.802 0.00 0.00 -0.251 OA BRANCH 79 81 ATOM 81 O UNK A 3 2.122 7.522 3.354 0.00 0.00 -0.481 OA ATOM 82 H UNK A 3 1.339 8.089 3.490 0.00 0.00 +0.295 HD ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 43 77 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 84 ATOM 83 C UNK A 3 -1.693 0.232 -4.146 0.00 0.00 +0.234 C ATOM 84 N UNK A 3 -2.402 -0.969 -4.018 0.00 0.00 -0.302 N ATOM 85 H UNK A 3 -3.381 -0.818 -3.759 0.00 0.00 +0.150 HD ATOM 86 O UNK A 3 -0.690 0.310 -4.843 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 C UNK A 3 -2.142 1.395 -3.127 0.00 0.00 +0.165 C BRANCH 87 89 ATOM 88 C UNK A 3 -2.059 1.695 -0.597 0.00 0.00 +0.231 C ATOM 89 N UNK A 3 -1.487 1.233 -1.770 0.00 0.00 -0.302 N ATOM 90 H UNK A 3 -0.481 1.393 -1.844 0.00 0.00 +0.150 HD ATOM 91 O UNK A 3 -3.016 2.472 -0.632 0.00 0.00 -0.274 OA BRANCH 88 92 ATOM 92 C UNK A 3 -1.487 1.252 0.831 0.00 0.00 +0.200 C BRANCH 92 94 ATOM 93 C UNK A 3 -0.398 -0.657 2.274 0.00 0.00 +0.234 C ATOM 94 N UNK A 3 -0.684 0.020 1.095 0.00 0.00 -0.305 N ATOM 95 H UNK A 3 -0.342 -0.405 0.258 0.00 0.00 +0.149 HD ATOM 96 O UNK A 3 -0.920 -0.323 3.333 0.00 0.00 -0.274 OA BRANCH 93 97 ATOM 97 C UNK A 3 0.678 -1.828 2.266 0.00 0.00 +0.161 C BRANCH 97 99 ATOM 98 C UNK A 3 2.601 -0.582 3.219 0.00 0.00 +0.234 C ATOM 99 N UNK A 3 2.050 -1.280 2.135 0.00 0.00 -0.302 N ATOM 100 H UNK A 3 2.731 -1.900 1.693 0.00 0.00 +0.150 HD ATOM 101 O UNK A 3 1.888 -0.040 4.064 0.00 0.00 -0.274 OA BRANCH 98 102 ATOM 102 C UNK A 3 4.138 -0.600 3.281 0.00 0.00 +0.163 C BRANCH 102 104 ATOM 103 C UNK A 3 5.325 -0.816 1.101 0.00 0.00 +0.234 C ATOM 104 N UNK A 3 4.668 -0.055 2.033 0.00 0.00 -0.302 N ATOM 105 H UNK A 3 4.529 0.941 1.855 0.00 0.00 +0.150 HD ATOM 106 O UNK A 3 5.331 -2.045 1.174 0.00 0.00 -0.274 OA BRANCH 103 107 ATOM 107 C UNK A 3 5.980 -0.020 -0.056 0.00 0.00 +0.162 C BRANCH 107 108 ATOM 108 N UNK A 3 6.018 1.430 0.221 0.00 0.00 -0.302 N ATOM 109 H UNK A 3 6.579 1.730 1.010 0.00 0.00 +0.150 HD ATOM 110 C UNK A 3 5.622 2.352 -0.726 0.00 0.00 +0.236 C ATOM 111 O UNK A 3 5.041 2.013 -1.759 0.00 0.00 -0.274 OA BRANCH 110 112 ATOM 112 C UNK A 3 5.973 3.826 -0.425 0.00 0.00 +0.184 C BRANCH 112 113 ATOM 113 N UNK A 3 5.573 4.639 -1.573 0.00 0.00 -0.301 N ATOM 114 H UNK A 3 4.653 4.401 -1.934 0.00 0.00 +0.150 HD ATOM 115 C ALA A 2 5.896 5.983 -1.607 0.00 0.00 +0.234 C ATOM 116 O ALA A 2 6.910 6.434 -1.087 0.00 0.00 -0.274 OA BRANCH 115 117 ATOM 117 CA ALA A 2 4.840 6.826 -2.348 0.00 0.00 +0.156 C ATOM 118 CB ALA A 2 5.120 8.317 -2.224 0.00 0.00 +0.038 C BRANCH 117 119 ATOM 119 N ALA A 2 3.547 6.475 -1.754 0.00 0.00 -0.303 N ATOM 120 H ALA A 2 3.552 6.208 -0.770 0.00 0.00 +0.149 HD ATOM 121 C MET A 1 2.344 6.803 -2.341 0.00 0.00 +0.230 C ATOM 122 O MET A 1 2.265 7.246 -3.484 0.00 0.00 -0.274 OA BRANCH 121 123 ATOM 123 CA MET A 1 1.110 6.613 -1.433 0.00 0.00 +0.138 C BRANCH 123 124 ATOM 124 N MET A 1 1.048 5.222 -0.932 0.00 0.00 -0.320 NA ATOM 125 H1 MET A 1 1.992 4.895 -0.714 0.00 0.00 +0.119 HD ATOM 126 H2 MET A 1 0.741 4.622 -1.717 0.00 0.00 +0.119 HD ENDBRANCH 123 124 BRANCH 123 127 ATOM 127 CB MET A 1 1.139 7.550 -0.220 0.00 0.00 +0.038 C BRANCH 127 128 ATOM 128 CG MET A 1 1.158 9.023 -0.618 0.00 0.00 +0.071 C BRANCH 128 129 ATOM 129 SD MET A 1 1.030 10.043 0.892 0.00 0.00 -0.164 S ATOM 130 CE MET A 1 1.315 11.664 0.142 0.00 0.00 +0.084 C ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 123 127 ENDBRANCH 121 123 ENDBRANCH 117 119 ENDBRANCH 115 117 ENDBRANCH 112 113 BRANCH 112 131 ATOM 131 C UNK A 3 5.264 4.328 0.839 0.00 0.00 +0.187 C BRANCH 131 132 ATOM 132 O UNK A 3 3.887 4.651 0.566 0.00 0.00 -0.393 OA ATOM 133 H UNK A 3 3.504 4.866 1.450 0.00 0.00 +0.209 HD ENDBRANCH 131 132 ENDBRANCH 112 131 ENDBRANCH 110 112 ENDBRANCH 107 108 BRANCH 107 134 ATOM 134 C UNK A 3 7.408 -0.507 -0.425 0.00 0.00 +0.015 C ATOM 135 C UNK A 3 8.370 -0.445 0.773 0.00 0.00 +0.010 C BRANCH 134 137 ATOM 136 C UNK A 3 6.641 -2.080 -2.308 0.00 0.00 +0.004 C ATOM 137 C UNK A 3 7.485 -1.912 -1.056 0.00 0.00 +0.002 C ENDBRANCH 134 137 ENDBRANCH 107 134 ENDBRANCH 103 107 ENDBRANCH 102 104 BRANCH 102 138 ATOM 138 C UNK A 3 4.657 0.169 4.507 0.00 0.00 +0.069 C BRANCH 138 139 ATOM 139 C UNK A 3 6.150 0.084 4.630 0.00 0.00 -0.020 A ATOM 140 C UNK A 3 7.098 1.105 4.302 0.00 0.00 +0.003 A ATOM 141 C UNK A 3 8.371 0.568 4.493 0.00 0.00 +0.047 A ATOM 142 C UNK A 3 9.543 1.287 4.229 0.00 0.00 +0.026 A ATOM 143 C UNK A 3 9.407 2.598 3.760 0.00 0.00 +0.002 A ATOM 144 C UNK A 3 8.150 3.169 3.577 0.00 0.00 +0.001 A ATOM 145 N UNK A 3 8.207 -0.712 4.967 0.00 0.00 -0.360 N ATOM 146 H UNK A 3 8.963 -1.339 5.209 0.00 0.00 +0.165 HD ATOM 147 C UNK A 3 6.990 2.435 3.850 0.00 0.00 +0.010 A ATOM 148 C UNK A 3 6.874 -1.014 5.053 0.00 0.00 +0.087 A ENDBRANCH 138 139 ENDBRANCH 102 138 ENDBRANCH 98 102 ENDBRANCH 97 99 BRANCH 97 149 ATOM 149 C UNK A 3 0.665 -2.823 3.473 0.00 0.00 +0.012 C ATOM 150 C UNK A 3 1.676 -3.963 3.250 0.00 0.00 +0.009 C ATOM 151 C UNK A 3 -0.688 -3.462 3.735 0.00 0.00 +0.009 C ENDBRANCH 97 149 ENDBRANCH 93 97 ENDBRANCH 92 94 ENDBRANCH 88 92 ENDBRANCH 87 89 BRANCH 87 152 ATOM 152 C UNK A 3 -1.969 2.813 -3.702 0.00 0.00 +0.088 C BRANCH 152 153 ATOM 153 C UNK A 3 -0.583 3.178 -4.110 0.00 0.00 +0.061 A ATOM 154 N UNK A 3 0.407 3.438 -3.186 0.00 0.00 -0.241 NA ATOM 155 C UNK A 3 1.502 3.603 -3.899 0.00 0.00 +0.196 A ATOM 156 N UNK A 3 1.244 3.564 -5.238 0.00 0.00 -0.351 N ATOM 157 H UNK A 3 1.926 3.663 -5.976 0.00 0.00 +0.166 HD ATOM 158 C UNK A 3 -0.087 3.307 -5.393 0.00 0.00 +0.107 A ENDBRANCH 152 153 ENDBRANCH 87 152 ENDBRANCH 83 87 ENDBRANCH 1 84 BRANCH 1 159 ATOM 159 C UNK A 3 -1.038 -2.407 -5.673 0.00 0.00 +0.033 C BRANCH 159 160 ATOM 160 C UNK A 3 -1.133 -3.526 -6.724 0.00 0.00 +0.023 C BRANCH 160 161 ATOM 161 C UNK A 3 -0.032 -4.572 -6.557 0.00 0.00 +0.115 C BRANCH 161 162 ATOM 162 N UNK A 3 -0.352 -5.466 -5.465 0.00 0.00 -0.356 N ATOM 163 H UNK A 3 -1.276 -5.884 -5.490 0.00 0.00 +0.162 HD BRANCH 162 164 ATOM 164 C UNK A 3 0.561 -5.996 -4.633 0.00 0.00 +0.188 C ATOM 165 N UNK A 3 1.676 -5.427 -4.333 0.00 0.00 -0.269 NA ATOM 166 H UNK A 3 2.183 -6.025 -3.675 0.00 0.00 +0.190 HD BRANCH 164 167 ATOM 167 N UNK A 3 0.170 -7.165 -4.100 0.00 0.00 -0.370 N ATOM 168 H UNK A 3 -0.384 -7.741 -4.724 0.00 0.00 +0.159 HD ATOM 169 H UNK A 3 0.895 -7.705 -3.647 0.00 0.00 +0.159 HD ENDBRANCH 164 167 ENDBRANCH 162 164 ENDBRANCH 161 162 ENDBRANCH 160 161 ENDBRANCH 159 160 ENDBRANCH 1 159 TORSDOF 53