REMARK Name = BDB056862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -0.376 -1.346 -1.597 0.00 0.00 +0.108 C ATOM 2 C UNK A 2 -1.050 -2.732 -1.363 0.00 0.00 +0.237 C ATOM 3 O UNK A 2 -2.121 -3.076 -1.860 0.00 0.00 -0.273 OA ATOM 4 N UNK A 2 -0.290 -3.632 -0.619 0.00 0.00 -0.302 N ATOM 5 H UNK A 2 -0.860 -3.917 0.174 0.00 0.00 +0.150 HD ATOM 6 C UNK A 2 0.159 -4.863 -1.306 0.00 0.00 +0.169 C ATOM 7 C UNK A 2 0.148 -6.075 -0.355 0.00 0.00 +0.234 C ATOM 8 O UNK A 2 1.184 -6.595 0.059 0.00 0.00 -0.274 OA ATOM 9 N UNK A 2 -1.059 -6.576 0.061 0.00 0.00 -0.302 N ATOM 10 H UNK A 2 -0.991 -7.338 0.727 0.00 0.00 +0.150 HD ATOM 11 C UNK A 2 -2.417 -6.290 -0.425 0.00 0.00 +0.159 C ATOM 12 C UNK A 2 -3.451 -6.687 0.647 0.00 0.00 +0.234 C ATOM 13 O UNK A 2 -3.167 -7.441 1.579 0.00 0.00 -0.274 OA ATOM 14 N UNK A 2 -4.740 -6.233 0.560 0.00 0.00 -0.302 N ATOM 15 H UNK A 2 -5.282 -6.537 1.361 0.00 0.00 +0.150 HD ATOM 16 C UNK A 2 -5.178 -4.980 -0.077 0.00 0.00 +0.163 C ATOM 17 C UNK A 2 -4.950 -3.897 1.011 0.00 0.00 +0.234 C ATOM 18 O UNK A 2 -3.816 -3.429 1.183 0.00 0.00 -0.274 OA ATOM 19 N UNK A 2 -5.870 -3.649 2.001 0.00 0.00 -0.302 N ATOM 20 H UNK A 2 -5.389 -3.133 2.736 0.00 0.00 +0.150 HD ATOM 21 C UNK A 2 -7.220 -3.096 1.797 0.00 0.00 +0.159 C ATOM 22 C UNK A 2 -7.058 -1.552 1.778 0.00 0.00 +0.234 C ATOM 23 O UNK A 2 -7.016 -0.849 2.785 0.00 0.00 -0.274 OA ATOM 24 N UNK A 2 -6.726 -0.997 0.566 0.00 0.00 -0.302 N ATOM 25 H UNK A 2 -6.087 -0.229 0.762 0.00 0.00 +0.150 HD ATOM 26 C UNK A 2 -7.767 -0.468 -0.345 0.00 0.00 +0.159 C ATOM 27 C UNK A 2 -7.996 1.047 -0.129 0.00 0.00 +0.234 C ATOM 28 O UNK A 2 -8.168 1.809 -1.079 0.00 0.00 -0.274 OA ATOM 29 N UNK A 2 -8.134 1.470 1.183 0.00 0.00 -0.302 N ATOM 30 H UNK A 2 -7.670 0.894 1.892 0.00 0.00 +0.150 HD ATOM 31 C UNK A 2 -8.131 2.909 1.472 0.00 0.00 +0.159 C ATOM 32 C UNK A 2 -6.646 3.333 1.534 0.00 0.00 +0.234 C ATOM 33 O UNK A 2 -5.760 2.529 1.850 0.00 0.00 -0.274 OA ATOM 34 N UNK A 2 -6.272 4.636 1.335 0.00 0.00 -0.300 N ATOM 35 H UNK A 2 -5.274 4.694 1.510 0.00 0.00 +0.150 HD ATOM 36 C UNK A 2 -6.719 5.522 0.231 0.00 0.00 +0.108 C ATOM 37 C UNK A 2 -5.962 6.860 0.386 0.00 0.00 +0.041 C ATOM 38 C UNK A 2 -6.413 4.884 -1.157 0.00 0.00 +0.035 C ATOM 39 C UNK A 2 -4.943 4.559 -1.491 0.00 0.00 +0.007 C ATOM 40 C UNK A 2 -4.149 5.758 -2.035 0.00 0.00 +0.027 C ATOM 41 C UNK A 2 -2.825 5.420 -2.653 0.00 0.00 -0.031 C ATOM 42 C UNK A 2 -1.739 4.921 -2.040 0.00 0.00 -0.031 C ATOM 43 C UNK A 2 -1.611 4.500 -0.605 0.00 0.00 +0.027 C ATOM 44 C UNK A 2 -1.434 2.982 -0.558 0.00 0.00 +0.004 C ATOM 45 C UNK A 2 -1.575 2.403 0.845 0.00 0.00 +0.000 C ATOM 46 C UNK A 2 -1.177 0.920 0.948 0.00 0.00 +0.000 C ATOM 47 C UNK A 2 -1.960 -0.054 0.059 0.00 0.00 +0.003 C ATOM 48 C UNK A 2 -1.422 -0.227 -1.372 0.00 0.00 +0.035 C ATOM 49 C UNK A 2 0.057 -1.327 -3.080 0.00 0.00 +0.041 C ENDROOT BRANCH 36 50 ATOM 50 C UNK A 2 -8.216 5.974 0.396 0.00 0.00 +0.237 C ATOM 51 N UNK A 2 -8.881 6.296 -0.769 0.00 0.00 -0.302 N ATOM 52 H UNK A 2 -8.837 5.577 -1.483 0.00 0.00 +0.150 HD ATOM 53 O UNK A 2 -8.711 6.190 1.500 0.00 0.00 -0.273 OA BRANCH 51 54 ATOM 54 C UNK A 2 -10.138 7.041 -0.729 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 C UNK A 2 -11.353 6.125 -0.493 0.00 0.00 +0.234 C ATOM 56 N UNK A 2 -12.515 6.801 -0.214 0.00 0.00 -0.302 N ATOM 57 H UNK A 2 -12.540 7.817 -0.216 0.00 0.00 +0.150 HD ATOM 58 O UNK A 2 -11.311 4.899 -0.598 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C UNK A 2 -13.804 6.134 -0.008 0.00 0.00 +0.167 C BRANCH 59 60 ATOM 60 C UNK A 2 -14.871 7.167 -0.425 0.00 0.00 +0.231 C ATOM 61 O UNK A 2 -14.610 8.354 -0.618 0.00 0.00 -0.274 OA ATOM 62 N UNK A 2 -16.147 6.709 -0.545 0.00 0.00 -0.328 N ATOM 63 H UNK A 2 -16.877 7.351 -0.825 0.00 0.00 +0.145 HD ATOM 64 H UNK A 2 -16.400 5.744 -0.335 0.00 0.00 +0.145 HD ENDBRANCH 59 60 BRANCH 59 65 ATOM 65 C UNK A 2 -13.957 5.738 1.458 0.00 0.00 +0.127 C BRANCH 65 66 ATOM 66 C UNK A 2 -15.054 4.724 1.665 0.00 0.00 +0.213 C ATOM 67 O UNK A 2 -15.849 4.375 0.797 0.00 0.00 -0.276 OA ATOM 68 N UNK A 2 -15.147 4.242 2.939 0.00 0.00 -0.329 N ATOM 69 H UNK A 2 -14.375 4.324 3.593 0.00 0.00 +0.145 HD ATOM 70 H UNK A 2 -15.820 3.505 3.103 0.00 0.00 +0.145 HD ENDBRANCH 65 66 ENDBRANCH 59 65 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 71 ATOM 71 C UNK A 2 -10.305 7.880 -2.007 0.00 0.00 +0.043 C BRANCH 71 72 ATOM 72 C UNK A 2 -10.605 7.054 -3.259 0.00 0.00 +0.123 C BRANCH 72 73 ATOM 73 C UNK A 2 -10.611 7.894 -4.506 0.00 0.00 +0.305 C ATOM 74 O UNK A 2 -10.046 7.622 -5.554 0.00 0.00 -0.251 OA BRANCH 73 75 ATOM 75 O UNK A 2 -11.390 8.984 -4.409 0.00 0.00 -0.481 OA ATOM 76 H UNK A 2 -11.353 9.394 -5.300 0.00 0.00 +0.295 HD ENDBRANCH 73 75 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 54 71 ENDBRANCH 51 54 ENDBRANCH 36 50 BRANCH 1 78 ATOM 77 C UNK A 2 1.749 -0.244 -0.765 0.00 0.00 +0.234 C ATOM 78 N UNK A 2 0.801 -1.237 -0.713 0.00 0.00 -0.300 N ATOM 79 H UNK A 2 1.008 -2.078 -0.166 0.00 0.00 +0.150 HD ATOM 80 O UNK A 2 1.699 0.698 -1.555 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 C UNK A 2 2.923 -0.423 0.210 0.00 0.00 +0.163 C BRANCH 81 83 ATOM 82 C UNK A 2 5.190 -1.355 -0.260 0.00 0.00 +0.236 C ATOM 83 N UNK A 2 4.131 -0.541 -0.599 0.00 0.00 -0.302 N ATOM 84 H UNK A 2 4.203 0.061 -1.414 0.00 0.00 +0.150 HD ATOM 85 O UNK A 2 5.124 -2.191 0.650 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C UNK A 2 6.469 -1.126 -1.087 0.00 0.00 +0.187 C BRANCH 86 88 ATOM 87 C UNK A 2 8.846 -0.593 -0.530 0.00 0.00 +0.234 C ATOM 88 N UNK A 2 7.603 -1.055 -0.154 0.00 0.00 -0.300 N ATOM 89 H UNK A 2 7.443 -1.425 0.778 0.00 0.00 +0.150 HD ATOM 90 O UNK A 2 9.093 -0.223 -1.673 0.00 0.00 -0.274 OA BRANCH 87 91 ATOM 91 C UNK A 2 9.930 -0.624 0.583 0.00 0.00 +0.159 C BRANCH 91 93 ATOM 92 C UNK A 2 11.880 0.743 -0.268 0.00 0.00 +0.234 C ATOM 93 N UNK A 2 11.262 -0.466 -0.026 0.00 0.00 -0.302 N ATOM 94 H UNK A 2 11.460 -1.176 -0.720 0.00 0.00 +0.150 HD ATOM 95 O UNK A 2 11.408 1.806 0.145 0.00 0.00 -0.274 OA BRANCH 92 96 ATOM 96 C UNK A 2 13.228 0.701 -1.052 0.00 0.00 +0.159 C BRANCH 96 98 ATOM 97 C UNK A 2 15.107 2.331 -1.335 0.00 0.00 +0.236 C ATOM 98 N UNK A 2 14.012 1.867 -0.639 0.00 0.00 -0.302 N ATOM 99 H UNK A 2 13.855 2.213 0.303 0.00 0.00 +0.150 HD ATOM 100 O UNK A 2 15.460 1.877 -2.423 0.00 0.00 -0.274 OA BRANCH 97 101 ATOM 101 C UNK A 2 15.909 3.416 -0.604 0.00 0.00 +0.184 C BRANCH 101 103 ATOM 102 C LEU A 1 17.965 3.091 0.768 0.00 0.00 +0.234 C ATOM 103 N UNK A 2 17.287 2.942 -0.422 0.00 0.00 -0.301 N ATOM 104 H UNK A 2 17.642 2.295 -1.123 0.00 0.00 +0.150 HD ATOM 105 O LEU A 1 17.447 3.657 1.734 0.00 0.00 -0.274 OA BRANCH 102 106 ATOM 106 CA LEU A 1 19.354 2.426 0.860 0.00 0.00 +0.159 C BRANCH 106 109 ATOM 107 C UNK A 0 19.760 -1.221 1.811 0.00 0.00 +0.109 C ATOM 108 C UNK A 0 20.133 0.229 1.688 0.00 0.00 +0.211 C ATOM 109 N LEU A 1 19.169 0.998 1.093 0.00 0.00 -0.304 N ATOM 110 H LEU A 1 18.301 0.556 0.775 0.00 0.00 +0.149 HD ATOM 111 O UNK A 0 21.192 0.679 2.115 0.00 0.00 -0.276 OA ENDBRANCH 106 109 BRANCH 106 112 ATOM 112 CB LEU A 1 20.253 2.670 -0.364 0.00 0.00 +0.034 C BRANCH 112 113 ATOM 113 CG LEU A 1 20.591 4.145 -0.645 0.00 0.00 -0.015 C ATOM 114 CD2 LEU A 1 21.357 4.252 -1.969 0.00 0.00 +0.007 C ATOM 115 CD1 LEU A 1 21.425 4.772 0.476 0.00 0.00 +0.007 C ENDBRANCH 112 113 ENDBRANCH 106 112 ENDBRANCH 102 106 ENDBRANCH 101 103 BRANCH 101 116 ATOM 116 C UNK A 2 15.888 4.716 -1.408 0.00 0.00 +0.187 C BRANCH 116 117 ATOM 117 O UNK A 2 16.184 5.836 -0.573 0.00 0.00 -0.393 OA ATOM 118 H UNK A 2 16.908 5.570 0.029 0.00 0.00 +0.209 HD ENDBRANCH 116 117 ENDBRANCH 101 116 ENDBRANCH 97 101 ENDBRANCH 96 98 BRANCH 96 119 ATOM 119 C UNK A 2 14.043 -0.604 -0.909 0.00 0.00 +0.041 C BRANCH 119 120 ATOM 120 C UNK A 2 14.491 -0.970 0.510 0.00 0.00 +0.098 C BRANCH 120 121 ATOM 121 C UNK A 2 15.594 -0.072 1.016 0.00 0.00 +0.211 C ATOM 122 O UNK A 2 16.722 -0.047 0.531 0.00 0.00 -0.276 OA ATOM 123 N UNK A 2 15.241 0.775 2.027 0.00 0.00 -0.329 N ATOM 124 H UNK A 2 15.973 1.347 2.437 0.00 0.00 +0.145 HD ATOM 125 H UNK A 2 14.482 0.530 2.662 0.00 0.00 +0.145 HD ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 96 119 ENDBRANCH 92 96 ENDBRANCH 91 93 BRANCH 91 126 ATOM 126 C UNK A 2 9.582 0.309 1.758 0.00 0.00 +0.043 C BRANCH 126 127 ATOM 127 C UNK A 2 10.405 0.098 3.027 0.00 0.00 +0.123 C BRANCH 127 128 ATOM 128 C UNK A 2 11.868 0.471 3.030 0.00 0.00 +0.305 C ATOM 129 O UNK A 2 12.740 -0.216 3.542 0.00 0.00 -0.251 OA BRANCH 128 130 ATOM 130 O UNK A 2 12.180 1.678 2.519 0.00 0.00 -0.481 OA ATOM 131 H UNK A 2 11.506 2.068 1.919 0.00 0.00 +0.295 HD ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 91 126 ENDBRANCH 87 91 ENDBRANCH 86 88 BRANCH 86 132 ATOM 132 C UNK A 2 6.613 -2.204 -2.189 0.00 0.00 +0.141 C ATOM 133 C UNK A 2 7.131 -3.550 -1.690 0.00 0.00 +0.040 C BRANCH 132 134 ATOM 134 O UNK A 2 5.374 -2.388 -2.888 0.00 0.00 -0.390 OA ATOM 135 H UNK A 2 4.932 -3.177 -2.508 0.00 0.00 +0.210 HD ENDBRANCH 132 134 ENDBRANCH 86 132 ENDBRANCH 82 86 ENDBRANCH 81 83 BRANCH 81 136 ATOM 136 C UNK A 2 2.979 0.793 1.153 0.00 0.00 +0.067 C BRANCH 136 137 ATOM 137 C UNK A 2 4.077 0.729 2.190 0.00 0.00 -0.045 A ATOM 138 C UNK A 2 4.056 -0.241 3.200 0.00 0.00 +0.004 A ATOM 139 C UNK A 2 5.074 -0.295 4.153 0.00 0.00 +0.000 A ATOM 140 C UNK A 2 6.115 0.629 4.121 0.00 0.00 +0.000 A ATOM 141 C UNK A 2 6.143 1.605 3.126 0.00 0.00 +0.000 A ATOM 142 C UNK A 2 5.131 1.653 2.163 0.00 0.00 +0.004 A ENDBRANCH 136 137 ENDBRANCH 81 136 ENDBRANCH 77 81 ENDBRANCH 1 78 BRANCH 26 143 ATOM 143 C UNK A 2 -9.104 -1.227 -0.296 0.00 0.00 +0.034 C BRANCH 143 144 ATOM 144 C UNK A 2 -10.144 -0.795 -1.355 0.00 0.00 -0.015 C ATOM 145 C UNK A 2 -11.438 -1.587 -1.153 0.00 0.00 +0.007 C ATOM 146 C UNK A 2 -9.633 -0.993 -2.784 0.00 0.00 +0.007 C ENDBRANCH 143 144 ENDBRANCH 26 143 BRANCH 16 147 ATOM 147 C UNK A 2 -6.577 -5.100 -0.685 0.00 0.00 +0.069 C BRANCH 147 148 ATOM 148 C UNK A 2 -6.625 -5.971 -1.908 0.00 0.00 -0.020 A ATOM 149 C UNK A 2 -6.901 -7.377 -1.968 0.00 0.00 +0.003 A ATOM 150 C UNK A 2 -6.842 -7.758 -3.311 0.00 0.00 +0.047 A ATOM 151 C UNK A 2 -7.057 -9.072 -3.743 0.00 0.00 +0.026 A ATOM 152 C UNK A 2 -7.338 -10.034 -2.770 0.00 0.00 +0.002 A ATOM 153 C UNK A 2 -7.408 -9.691 -1.422 0.00 0.00 +0.001 A ATOM 154 N UNK A 2 -6.549 -6.628 -4.040 0.00 0.00 -0.360 N ATOM 155 H UNK A 2 -6.448 -6.612 -5.047 0.00 0.00 +0.165 HD ATOM 156 C UNK A 2 -7.192 -8.370 -1.009 0.00 0.00 +0.010 A ATOM 157 C UNK A 2 -6.412 -5.551 -3.207 0.00 0.00 +0.087 A ENDBRANCH 147 148 ENDBRANCH 16 147 BRANCH 6 158 ATOM 158 C UNK A 2 1.502 -4.724 -2.026 0.00 0.00 +0.152 C BRANCH 158 159 ATOM 159 C UNK A 2 2.713 -4.289 -1.243 0.00 0.00 +0.307 C ATOM 160 O UNK A 2 3.855 -4.344 -1.680 0.00 0.00 -0.251 OA BRANCH 159 161 ATOM 161 O UNK A 2 2.489 -3.739 -0.040 0.00 0.00 -0.481 OA ATOM 162 H UNK A 2 3.394 -3.586 0.339 0.00 0.00 +0.295 HD ENDBRANCH 159 161 ENDBRANCH 158 159 ENDBRANCH 6 158 BRANCH 11 163 ATOM 163 C UNK A 2 -2.726 -6.939 -1.790 0.00 0.00 +0.034 C BRANCH 163 164 ATOM 164 C UNK A 2 -2.276 -8.399 -2.015 0.00 0.00 -0.015 C ATOM 165 C UNK A 2 -2.577 -8.807 -3.461 0.00 0.00 +0.007 C ATOM 166 C UNK A 2 -2.946 -9.390 -1.067 0.00 0.00 +0.007 C ENDBRANCH 163 164 ENDBRANCH 11 163 BRANCH 21 167 ATOM 167 C UNK A 2 -8.169 -3.483 2.943 0.00 0.00 +0.032 C BRANCH 167 168 ATOM 168 C UNK A 2 -8.488 -4.982 3.037 0.00 0.00 +0.003 C BRANCH 168 169 ATOM 169 C UNK A 2 -7.529 -5.737 3.966 0.00 0.00 +0.015 C BRANCH 169 170 ATOM 170 C UNK A 2 -7.833 -7.230 4.081 0.00 0.00 +0.077 C BRANCH 170 171 ATOM 171 N UNK A 2 -9.141 -7.482 4.678 0.00 0.00 -0.330 NA ATOM 172 H UNK A 2 -9.256 -8.470 4.885 0.00 0.00 +0.118 HD ATOM 173 H UNK A 2 -9.886 -7.236 4.023 0.00 0.00 +0.118 HD ENDBRANCH 170 171 ENDBRANCH 169 170 ENDBRANCH 168 169 ENDBRANCH 167 168 ENDBRANCH 21 167 BRANCH 31 174 ATOM 174 C UNK A 2 -8.794 3.210 2.827 0.00 0.00 +0.034 C BRANCH 174 175 ATOM 175 C UNK A 2 -10.320 3.413 2.769 0.00 0.00 -0.015 C ATOM 176 C UNK A 2 -10.844 3.818 4.151 0.00 0.00 +0.007 C ATOM 177 C UNK A 2 -11.075 2.180 2.276 0.00 0.00 +0.007 C ENDBRANCH 174 175 ENDBRANCH 31 174 TORSDOF 55