REMARK Name = BDB013822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -10.018 0.414 -1.845 0.00 0.00 +0.237 C ATOM 2 N UNK A 3 -8.638 0.471 -1.689 0.00 0.00 -0.286 N ATOM 3 C UNK A 3 -7.760 -0.530 -1.063 0.00 0.00 +0.186 C ATOM 4 C UNK A 3 -7.598 -0.477 0.471 0.00 0.00 +0.236 C ATOM 5 N UNK A 4 -7.642 0.649 1.223 0.00 0.00 -0.302 N ATOM 6 H UNK A 4 -7.434 0.450 2.199 0.00 0.00 +0.150 HD ATOM 7 C UNK A 4 -7.871 2.062 0.913 0.00 0.00 +0.163 C ATOM 8 C UNK A 4 -6.974 2.866 1.876 0.00 0.00 +0.234 C ATOM 9 N UNK A 5 -5.771 3.282 1.353 0.00 0.00 -0.301 N ATOM 10 H UNK A 5 -5.525 3.072 0.388 0.00 0.00 +0.150 HD ATOM 11 C UNK A 5 -5.013 4.358 1.989 0.00 0.00 +0.186 C ATOM 12 C UNK A 5 -3.854 3.870 2.867 0.00 0.00 +0.069 C ATOM 13 C UNK A 5 -2.617 3.336 2.186 0.00 0.00 -0.045 A ATOM 14 C UNK A 5 -2.345 1.961 2.186 0.00 0.00 +0.007 A ATOM 15 C UNK A 5 -1.147 1.460 1.654 0.00 0.00 +0.046 A ATOM 16 C UNK A 5 -0.208 2.326 1.104 0.00 0.00 +0.121 A ATOM 17 O UNK A 5 1.002 1.978 0.572 0.00 0.00 -0.486 OA ATOM 18 C UNK A 5 1.448 0.631 0.768 0.00 0.00 +0.287 C ATOM 19 C UNK A 5 2.812 0.451 0.194 0.00 0.00 +0.120 A ATOM 20 N UNK A 5 3.091 -0.581 -0.666 0.00 0.00 -0.131 NA ATOM 21 N UNK A 5 4.355 -0.474 -1.048 0.00 0.00 -0.065 NA ATOM 22 N UNK A 5 4.877 0.605 -0.436 0.00 0.00 -0.246 N ATOM 23 C UNK A 5 6.194 1.078 -0.770 0.00 0.00 +0.140 C ATOM 24 C UNK A 5 7.293 0.911 0.291 0.00 0.00 +0.186 C ATOM 25 C UNK A 5 7.123 -0.313 1.214 0.00 0.00 +0.236 C ATOM 26 N UNK A 5 7.824 -1.461 0.897 0.00 0.00 -0.302 N ATOM 27 H UNK A 5 8.131 -1.845 1.791 0.00 0.00 +0.150 HD ATOM 28 C UNK A 5 7.035 -2.548 0.285 0.00 0.00 +0.163 C ATOM 29 C UNK A 5 6.548 -3.521 1.378 0.00 0.00 +0.234 C ATOM 30 N UNK A 5 5.548 -4.408 1.071 0.00 0.00 -0.304 N ATOM 31 H UNK A 5 5.514 -5.128 1.787 0.00 0.00 +0.149 HD ATOM 32 C UNK A 5 4.199 -3.909 0.756 0.00 0.00 +0.146 C ATOM 33 C UNK A 5 3.429 -4.989 -0.027 0.00 0.00 +0.065 C ATOM 34 C UNK A 5 2.011 -4.620 -0.384 0.00 0.00 -0.045 A ATOM 35 C UNK A 5 1.747 -3.555 -1.260 0.00 0.00 +0.007 A ATOM 36 C UNK A 5 0.436 -3.157 -1.514 0.00 0.00 +0.046 A ATOM 37 C UNK A 5 -0.615 -3.818 -0.886 0.00 0.00 +0.121 A ATOM 38 O UNK A 5 -1.890 -3.373 -1.107 0.00 0.00 -0.486 OA ATOM 39 C UNK A 5 -2.354 -2.641 0.045 0.00 0.00 +0.287 C ATOM 40 C UNK A 5 -3.472 -1.731 -0.313 0.00 0.00 +0.120 A ATOM 41 N UNK A 5 -3.532 -0.459 0.198 0.00 0.00 -0.131 NA ATOM 42 N UNK A 5 -4.616 0.130 -0.281 0.00 0.00 -0.065 NA ATOM 43 N UNK A 5 -5.234 -0.752 -1.085 0.00 0.00 -0.246 N ATOM 44 C UNK A 5 -4.561 -1.934 -1.133 0.00 0.00 +0.137 A ATOM 45 C UNK A 5 -0.377 -4.917 -0.064 0.00 0.00 +0.046 A ATOM 46 C UNK A 5 0.935 -5.315 0.191 0.00 0.00 +0.007 A ATOM 47 O UNK A 5 7.045 -3.565 2.506 0.00 0.00 -0.274 OA ATOM 48 O UNK A 5 6.318 -0.328 2.145 0.00 0.00 -0.274 OA ATOM 49 N UNK A 5 8.546 0.895 -0.493 0.00 0.00 -0.286 N ATOM 50 C UNK A 5 9.737 1.286 0.091 0.00 0.00 +0.237 C ATOM 51 O UNK A 5 9.791 1.531 1.300 0.00 0.00 -0.274 OA ATOM 52 C UNK A 5 8.273 0.882 -1.921 0.00 0.00 +0.111 C ATOM 53 C UNK A 5 6.822 0.464 -2.030 0.00 0.00 +0.048 C ATOM 54 C UNK A 5 3.952 1.210 0.361 0.00 0.00 +0.137 A ATOM 55 C UNK A 5 -0.489 3.693 1.068 0.00 0.00 +0.046 A ATOM 56 C UNK A 5 -1.673 4.196 1.615 0.00 0.00 +0.007 A ATOM 57 O UNK A 4 -7.277 3.064 3.053 0.00 0.00 -0.274 OA ATOM 58 O UNK A 3 -7.296 -1.516 1.070 0.00 0.00 -0.274 OA ATOM 59 C UNK A 5 -6.419 -0.383 -1.811 0.00 0.00 +0.140 C ATOM 60 C UNK A 5 -6.427 1.060 -2.327 0.00 0.00 +0.048 C ATOM 61 C UNK A 5 -7.891 1.308 -2.622 0.00 0.00 +0.111 C ATOM 62 O UNK A 2 -10.584 1.335 -2.436 0.00 0.00 -0.274 OA ENDROOT BRANCH 32 63 ATOM 63 C UNK A 5 3.511 -3.563 2.086 0.00 0.00 +0.162 A ATOM 64 N UNK A 5 3.981 -4.018 3.302 0.00 0.00 -0.203 N ATOM 65 H UNK A 5 4.964 -3.787 3.484 0.00 0.00 +0.209 HD ATOM 66 O UNK A 5 3.114 -3.413 4.236 0.00 0.00 -0.351 OA ATOM 67 C UNK A 5 2.172 -2.729 3.504 0.00 0.00 +0.294 A ATOM 68 S UNK A 5 0.941 -1.960 4.296 0.00 0.00 +0.013 S ATOM 69 N UNK A 5 2.444 -2.821 2.164 0.00 0.00 -0.186 NA ENDBRANCH 32 63 BRANCH 11 70 ATOM 70 C UNK A 5 -4.602 5.367 0.912 0.00 0.00 +0.326 C ATOM 71 O UNK A 5 -4.630 5.139 -0.291 0.00 0.00 -0.249 OA BRANCH 70 72 ATOM 72 O UNK A 5 -4.232 6.577 1.400 0.00 0.00 -0.479 OA ATOM 73 H UNK A 5 -4.327 6.673 2.368 0.00 0.00 +0.295 HD ENDBRANCH 70 72 ENDBRANCH 11 70 BRANCH 50 74 ATOM 74 C UNK A 5 10.998 1.417 -0.810 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 C UNK A 5 11.993 0.225 -0.682 0.00 0.00 -0.011 C ATOM 76 C UNK A 5 12.490 0.012 0.759 0.00 0.00 +0.013 C ATOM 77 C UNK A 5 11.325 -1.073 -1.169 0.00 0.00 +0.013 C ATOM 78 C UNK A 5 13.222 0.479 -1.583 0.00 0.00 +0.013 C ENDBRANCH 74 75 BRANCH 74 79 ATOM 79 N UNK A 5 11.609 2.698 -0.464 0.00 0.00 -0.302 N ATOM 80 H UNK A 5 11.966 2.827 0.483 0.00 0.00 +0.150 HD ATOM 81 C UNK A 5 11.278 3.862 -1.124 0.00 0.00 +0.230 C ATOM 82 O UNK A 5 10.600 3.869 -2.151 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 C UNK A 5 11.798 5.143 -0.431 0.00 0.00 +0.137 C ATOM 84 C UNK A 5 11.720 6.357 -1.354 0.00 0.00 +0.034 C BRANCH 83 85 ATOM 85 N UNK A 5 13.140 4.930 0.171 0.00 0.00 -0.309 NA ATOM 86 H UNK A 5 13.366 5.743 0.744 0.00 0.00 +0.122 HD ATOM 87 C UNK A 5 14.201 4.764 -0.822 0.00 0.00 +0.101 C ENDBRANCH 83 85 ENDBRANCH 81 83 ENDBRANCH 74 79 ENDBRANCH 50 74 BRANCH 28 88 ATOM 88 C UNK A 5 7.811 -3.293 -0.816 0.00 0.00 +0.067 C BRANCH 88 89 ATOM 89 C UNK A 5 8.807 -4.349 -0.381 0.00 0.00 -0.045 A ATOM 90 C UNK A 5 8.707 -5.650 -0.900 0.00 0.00 +0.012 A ATOM 91 C UNK A 5 9.625 -6.656 -0.552 0.00 0.00 -0.018 A ATOM 92 C UNK A 5 10.677 -6.351 0.339 0.00 0.00 -0.018 A ATOM 93 C UNK A 5 11.598 -7.353 0.685 0.00 0.00 +0.008 A ATOM 94 C UNK A 5 11.484 -8.640 0.157 0.00 0.00 +0.001 A ATOM 95 C UNK A 5 10.446 -8.944 -0.719 0.00 0.00 +0.001 A ATOM 96 C UNK A 5 10.778 -5.052 0.856 0.00 0.00 +0.009 A ATOM 97 C UNK A 5 9.523 -7.957 -1.072 0.00 0.00 +0.008 A ATOM 98 C UNK A 5 9.855 -4.064 0.499 0.00 0.00 +0.004 A ENDBRANCH 88 89 ENDBRANCH 28 88 BRANCH 7 99 ATOM 99 C UNK A 4 -9.346 2.451 1.139 0.00 0.00 +0.067 C BRANCH 99 100 ATOM 100 C UNK A 4 -9.637 3.904 0.837 0.00 0.00 -0.045 A ATOM 101 C UNK A 4 -9.687 4.365 -0.484 0.00 0.00 +0.012 A ATOM 102 C UNK A 4 -9.883 5.726 -0.777 0.00 0.00 -0.018 A ATOM 103 C UNK A 4 -10.059 6.642 0.283 0.00 0.00 -0.018 A ATOM 104 C UNK A 4 -10.248 8.003 -0.010 0.00 0.00 +0.008 A ATOM 105 C UNK A 4 -10.241 8.455 -1.329 0.00 0.00 +0.001 A ATOM 106 C UNK A 4 -10.068 7.552 -2.375 0.00 0.00 +0.001 A ATOM 107 C UNK A 4 -10.042 6.173 1.604 0.00 0.00 +0.009 A ATOM 108 C UNK A 4 -9.893 6.195 -2.100 0.00 0.00 +0.008 A ATOM 109 C UNK A 4 -9.827 4.819 1.878 0.00 0.00 +0.004 A ENDBRANCH 99 100 ENDBRANCH 7 99 BRANCH 1 110 ATOM 110 C UNK A 2 -10.800 -0.832 -1.319 0.00 0.00 +0.164 C BRANCH 110 112 ATOM 111 C ALA A 1 -10.534 -2.096 0.800 0.00 0.00 +0.230 C ATOM 112 N UNK A 2 -10.738 -0.893 0.145 0.00 0.00 -0.302 N ATOM 113 H UNK A 2 -11.170 -0.136 0.661 0.00 0.00 +0.150 HD ATOM 114 O ALA A 1 -10.104 -3.091 0.220 0.00 0.00 -0.274 OA BRANCH 111 115 ATOM 115 CA ALA A 1 -10.945 -2.093 2.294 0.00 0.00 +0.137 C ATOM 116 CB ALA A 1 -9.987 -1.254 3.130 0.00 0.00 +0.034 C BRANCH 115 118 ATOM 117 C ACE A 0 -12.153 -4.201 2.427 0.00 0.00 +0.101 C ATOM 118 N ALA A 1 -10.964 -3.464 2.844 0.00 0.00 -0.309 NA ATOM 119 H ALA A 1 -10.144 -3.950 2.456 0.00 0.00 +0.122 HD ENDBRANCH 115 118 ENDBRANCH 111 115 ENDBRANCH 110 112 BRANCH 110 120 ATOM 120 C UNK A 2 -12.284 -0.956 -1.833 0.00 0.00 -0.011 C ATOM 121 C UNK A 2 -12.333 -0.940 -3.378 0.00 0.00 +0.013 C ATOM 122 C UNK A 2 -13.199 0.156 -1.283 0.00 0.00 +0.013 C ATOM 123 C UNK A 2 -12.889 -2.312 -1.393 0.00 0.00 +0.013 C ENDBRANCH 110 120 ENDBRANCH 1 110 TORSDOF 17