REMARK Name = BDB053044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -0.918 2.715 -1.154 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -1.557 3.419 -0.791 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 -0.573 1.766 -0.210 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 -0.079 0.683 -0.522 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 -0.940 2.134 1.241 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N UNK A 1 -2.405 2.114 1.427 0.00 0.00 -0.302 N ATOM 7 H UNK A 1 -2.734 2.730 2.163 0.00 0.00 +0.150 HD ATOM 8 C UNK A 1 -3.282 1.056 1.346 0.00 0.00 +0.234 C ATOM 9 O UNK A 1 -4.260 1.103 2.097 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 1 -3.125 -0.028 0.240 0.00 0.00 +0.165 C BRANCH 10 11 ATOM 11 N UNK A 1 -1.984 -0.920 0.440 0.00 0.00 -0.302 N ATOM 12 H UNK A 1 -1.148 -0.761 -0.132 0.00 0.00 +0.150 HD ATOM 13 C UNK A 1 -1.940 -1.991 1.293 0.00 0.00 +0.234 C ATOM 14 O UNK A 1 -2.831 -2.258 2.100 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C UNK A 1 -0.614 -2.794 1.269 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 N UNK A 1 0.070 -2.593 -0.017 0.00 0.00 -0.302 N ATOM 17 H UNK A 1 -0.505 -2.996 -0.765 0.00 0.00 +0.150 HD ATOM 18 C UNK A 1 1.370 -3.030 -0.148 0.00 0.00 +0.234 C ATOM 19 O UNK A 1 2.308 -2.264 0.083 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C UNK A 1 1.599 -4.473 -0.672 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 N UNK A 1 0.547 -5.470 -0.446 0.00 0.00 -0.302 N ATOM 22 H UNK A 1 0.864 -6.401 -0.169 0.00 0.00 +0.150 HD ATOM 23 C UNK A 1 -0.753 -5.413 -0.882 0.00 0.00 +0.236 C ATOM 24 O UNK A 1 -1.230 -4.417 -1.426 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C UNK A 1 -1.597 -6.687 -0.667 0.00 0.00 +0.187 C BRANCH 25 26 ATOM 26 N UNK A 1 -1.415 -7.543 -1.835 0.00 0.00 -0.300 N ATOM 27 H UNK A 1 -0.557 -8.089 -1.873 0.00 0.00 +0.150 HD ATOM 28 C UNK A 1 -2.060 -7.474 -3.037 0.00 0.00 +0.234 C ATOM 29 O UNK A 1 -1.624 -8.153 -3.971 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C UNK A 1 -3.383 -6.674 -3.153 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N UNK A 1 -3.604 -6.396 -4.573 0.00 0.00 -0.304 N ATOM 32 H UNK A 1 -3.426 -7.175 -5.198 0.00 0.00 +0.149 HD ATOM 33 C UNK A 0 -3.398 -5.202 -5.206 0.00 0.00 +0.211 C ATOM 34 O UNK A 0 -3.223 -5.173 -6.421 0.00 0.00 -0.276 OA ATOM 35 C UNK A 0 -3.430 -3.941 -4.385 0.00 0.00 +0.109 C ENDBRANCH 30 31 BRANCH 30 36 ATOM 36 C UNK A 1 -4.519 -7.535 -2.568 0.00 0.00 +0.034 C BRANCH 36 37 ATOM 37 C UNK A 1 -5.856 -6.825 -2.254 0.00 0.00 -0.015 C ATOM 38 C UNK A 1 -5.699 -5.699 -1.232 0.00 0.00 +0.007 C ATOM 39 C UNK A 1 -6.590 -6.331 -3.498 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 40 ATOM 40 C UNK A 1 -1.244 -7.409 0.653 0.00 0.00 +0.141 C ATOM 41 C UNK A 1 -2.242 -8.514 0.980 0.00 0.00 +0.040 C BRANCH 40 42 ATOM 42 O UNK A 1 0.072 -7.984 0.552 0.00 0.00 -0.390 OA ATOM 43 H UNK A 1 0.208 -8.525 1.357 0.00 0.00 +0.210 HD ENDBRANCH 40 42 ENDBRANCH 25 40 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 44 ATOM 44 C UNK A 1 2.261 -4.510 -2.058 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C UNK A 1 1.387 -4.250 -3.255 0.00 0.00 -0.045 A ATOM 46 C UNK A 1 1.025 -5.307 -4.106 0.00 0.00 +0.004 A ATOM 47 C UNK A 1 0.265 -5.070 -5.250 0.00 0.00 +0.000 A ATOM 48 C UNK A 1 -0.138 -3.774 -5.561 0.00 0.00 +0.000 A ATOM 49 C UNK A 1 0.195 -2.720 -4.713 0.00 0.00 +0.000 A ATOM 50 C UNK A 1 0.963 -2.954 -3.572 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 20 44 ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 51 ATOM 51 C UNK A 1 0.262 -2.482 2.493 0.00 0.00 +0.043 C BRANCH 51 52 ATOM 52 C UNK A 1 -0.429 -2.717 3.837 0.00 0.00 +0.123 C BRANCH 52 53 ATOM 53 C UNK A 1 -0.952 -4.127 3.934 0.00 0.00 +0.305 C ATOM 54 O UNK A 1 -0.232 -5.101 4.103 0.00 0.00 -0.251 OA BRANCH 53 55 ATOM 55 O UNK A 1 -2.280 -4.242 3.722 0.00 0.00 -0.481 OA ATOM 56 H UNK A 1 -2.731 -3.405 3.448 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 15 51 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 57 ATOM 57 C UNK A 1 -4.446 -0.779 -0.039 0.00 0.00 +0.086 C BRANCH 57 58 ATOM 58 C UNK A 1 -5.496 0.129 -0.598 0.00 0.00 +0.038 A ATOM 59 N UNK A 1 -6.325 0.868 0.210 0.00 0.00 -0.348 N ATOM 60 H UNK A 1 -6.289 0.902 1.224 0.00 0.00 +0.166 HD ATOM 61 C UNK A 1 -7.115 1.631 -0.595 0.00 0.00 +0.196 A ATOM 62 N UNK A 1 -6.851 1.427 -1.864 0.00 0.00 -0.244 NA ATOM 63 C UNK A 1 -5.862 0.475 -1.881 0.00 0.00 +0.133 A ENDBRANCH 57 58 ENDBRANCH 10 57 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 64 ATOM 64 C UNK A 1 -0.204 1.255 2.260 0.00 0.00 +0.067 C BRANCH 64 65 ATOM 65 C UNK A 1 0.037 1.781 3.660 0.00 0.00 -0.045 A ATOM 66 C UNK A 1 0.978 1.088 4.445 0.00 0.00 +0.007 A ATOM 67 C UNK A 1 1.270 1.485 5.746 0.00 0.00 +0.045 A ATOM 68 C UNK A 1 0.628 2.587 6.285 0.00 0.00 +0.117 A ATOM 69 C UNK A 1 -0.340 3.262 5.552 0.00 0.00 +0.045 A ATOM 70 C UNK A 1 -0.633 2.863 4.242 0.00 0.00 +0.007 A BRANCH 68 71 ATOM 71 O UNK A 1 0.949 3.040 7.531 0.00 0.00 -0.507 OA ATOM 72 H UNK A 1 1.805 2.640 7.800 0.00 0.00 +0.292 HD ENDBRANCH 68 71 ENDBRANCH 64 65 ENDBRANCH 5 64 ENDBRANCH 3 5 BRANCH 1 73 ATOM 73 C UNK A 1 -1.229 2.285 -2.538 0.00 0.00 +0.163 C BRANCH 73 76 ATOM 74 N UNK A 1 1.188 2.080 -2.931 0.00 0.00 -0.302 N ATOM 75 H UNK A 1 1.241 2.768 -2.183 0.00 0.00 +0.150 HD ATOM 76 C UNK A 1 -0.055 1.594 -3.252 0.00 0.00 +0.234 C ATOM 77 O UNK A 1 -0.232 0.752 -4.129 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C UNK A 1 2.424 1.436 -3.374 0.00 0.00 +0.159 C BRANCH 78 79 ATOM 79 C UNK A 1 3.527 2.064 -2.516 0.00 0.00 +0.234 C ATOM 80 N UNK A 1 4.127 1.233 -1.582 0.00 0.00 -0.302 N ATOM 81 H UNK A 1 4.135 0.266 -1.885 0.00 0.00 +0.150 HD ATOM 82 O UNK A 1 3.770 3.269 -2.540 0.00 0.00 -0.274 OA BRANCH 80 83 ATOM 83 C UNK A 1 3.619 1.301 -0.196 0.00 0.00 +0.159 C BRANCH 83 84 ATOM 84 C UNK A 1 3.598 2.740 0.380 0.00 0.00 +0.234 C ATOM 85 N LEU A 2 4.734 3.473 0.128 0.00 0.00 -0.302 N ATOM 86 H LEU A 2 5.231 3.155 -0.702 0.00 0.00 +0.150 HD ATOM 87 O UNK A 1 2.671 3.131 1.091 0.00 0.00 -0.274 OA BRANCH 85 88 ATOM 88 CA LEU A 2 4.893 4.905 0.414 0.00 0.00 +0.159 C BRANCH 88 89 ATOM 89 C LEU A 2 5.021 5.200 1.922 0.00 0.00 +0.234 C ATOM 90 N THR A 3 3.867 5.023 2.641 0.00 0.00 -0.300 N ATOM 91 H THR A 3 3.183 4.374 2.251 0.00 0.00 +0.150 HD ATOM 92 O LEU A 2 6.067 5.594 2.435 0.00 0.00 -0.274 OA BRANCH 90 93 ATOM 93 CA THR A 3 3.794 5.308 4.071 0.00 0.00 +0.187 C BRANCH 93 94 ATOM 94 C THR A 3 4.356 4.097 4.846 0.00 0.00 +0.237 C ATOM 95 N UNK A 4 4.747 4.385 6.138 0.00 0.00 -0.300 N ATOM 96 H UNK A 4 5.009 5.350 6.322 0.00 0.00 +0.150 HD ATOM 97 O THR A 3 4.401 2.950 4.394 0.00 0.00 -0.274 OA BRANCH 95 98 ATOM 98 C UNK A 4 5.462 3.405 6.957 0.00 0.00 +0.184 C BRANCH 98 99 ATOM 99 C UNK A 4 4.591 2.166 7.217 0.00 0.00 +0.233 C ATOM 100 O UNK A 4 3.628 2.129 7.981 0.00 0.00 -0.274 OA ATOM 101 N UNK A 4 4.904 1.085 6.433 0.00 0.00 -0.328 N ATOM 102 H UNK A 4 4.250 0.319 6.477 0.00 0.00 +0.145 HD ATOM 103 H UNK A 4 5.163 1.323 5.471 0.00 0.00 +0.145 HD ENDBRANCH 98 99 BRANCH 98 104 ATOM 104 C UNK A 4 5.827 4.035 8.306 0.00 0.00 +0.187 C BRANCH 104 105 ATOM 105 O UNK A 4 6.619 5.209 8.107 0.00 0.00 -0.393 OA ATOM 106 H UNK A 4 7.496 4.938 7.786 0.00 0.00 +0.209 HD ENDBRANCH 104 105 ENDBRANCH 98 104 ENDBRANCH 95 98 ENDBRANCH 93 94 BRANCH 93 107 ATOM 107 CB THR A 3 2.335 5.620 4.473 0.00 0.00 +0.141 C ATOM 108 CG2 THR A 3 2.170 6.088 5.912 0.00 0.00 +0.040 C BRANCH 107 109 ATOM 109 OG1 THR A 3 1.819 6.663 3.625 0.00 0.00 -0.390 OA ATOM 110 HG1 THR A 3 0.905 6.842 3.901 0.00 0.00 +0.210 HD ENDBRANCH 107 109 ENDBRANCH 93 107 ENDBRANCH 90 93 ENDBRANCH 88 89 BRANCH 88 111 ATOM 111 CB LEU A 2 3.818 5.772 -0.272 0.00 0.00 +0.034 C BRANCH 111 112 ATOM 112 CG LEU A 2 4.014 7.298 -0.129 0.00 0.00 -0.015 C ATOM 113 CD2 LEU A 2 5.330 7.779 -0.742 0.00 0.00 +0.007 C ATOM 114 CD1 LEU A 2 2.840 8.030 -0.787 0.00 0.00 +0.007 C ENDBRANCH 111 112 ENDBRANCH 88 111 ENDBRANCH 85 88 ENDBRANCH 83 84 BRANCH 83 115 ATOM 115 C UNK A 1 4.487 0.400 0.695 0.00 0.00 +0.041 C BRANCH 115 116 ATOM 116 C UNK A 1 3.847 0.113 2.051 0.00 0.00 +0.098 C BRANCH 116 117 ATOM 117 C UNK A 1 4.709 -0.811 2.887 0.00 0.00 +0.211 C ATOM 118 O UNK A 1 5.905 -1.006 2.709 0.00 0.00 -0.276 OA ATOM 119 N UNK A 1 4.060 -1.405 3.933 0.00 0.00 -0.329 N ATOM 120 H UNK A 1 3.070 -1.590 3.854 0.00 0.00 +0.145 HD ATOM 121 H UNK A 1 4.609 -2.114 4.405 0.00 0.00 +0.145 HD ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 83 115 ENDBRANCH 80 83 ENDBRANCH 78 79 BRANCH 78 122 ATOM 122 C UNK A 1 2.681 1.669 -4.871 0.00 0.00 +0.032 C BRANCH 122 123 ATOM 123 C UNK A 1 2.641 0.358 -5.667 0.00 0.00 +0.004 C BRANCH 123 124 ATOM 124 C UNK A 1 2.218 0.547 -7.125 0.00 0.00 +0.019 C BRANCH 124 125 ATOM 125 C UNK A 1 0.716 0.801 -7.258 0.00 0.00 +0.104 C BRANCH 125 128 ATOM 126 C UNK A 1 -2.017 0.176 -8.165 0.00 0.00 +0.109 C ATOM 127 C UNK A 1 -0.977 0.717 -9.109 0.00 0.00 +0.210 C ATOM 128 N UNK A 1 0.305 0.855 -8.647 0.00 0.00 -0.316 N ATOM 129 H UNK A 1 0.907 1.318 -9.316 0.00 0.00 +0.149 HD ATOM 130 O UNK A 1 -1.240 1.023 -10.271 0.00 0.00 -0.276 OA ENDBRANCH 125 128 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 78 122 ENDBRANCH 74 78 ENDBRANCH 73 76 BRANCH 73 131 ATOM 131 C UNK A 1 -1.683 3.476 -3.402 0.00 0.00 +0.069 C BRANCH 131 132 ATOM 132 C UNK A 1 -2.918 4.120 -2.848 0.00 0.00 -0.020 A ATOM 133 C UNK A 1 -2.981 5.269 -1.998 0.00 0.00 +0.003 A ATOM 134 C UNK A 1 -4.324 5.472 -1.672 0.00 0.00 +0.047 A ATOM 135 C UNK A 1 -4.745 6.510 -0.831 0.00 0.00 +0.026 A ATOM 136 C UNK A 1 -3.768 7.361 -0.307 0.00 0.00 +0.002 A ATOM 137 C UNK A 1 -2.421 7.184 -0.613 0.00 0.00 +0.001 A ATOM 138 N UNK A 1 -5.051 4.498 -2.314 0.00 0.00 -0.360 N ATOM 139 H UNK A 1 -6.055 4.381 -2.257 0.00 0.00 +0.165 HD ATOM 140 C UNK A 1 -2.015 6.146 -1.457 0.00 0.00 +0.010 A ATOM 141 C UNK A 1 -4.214 3.683 -3.030 0.00 0.00 +0.087 A ENDBRANCH 131 132 ENDBRANCH 73 131 ENDBRANCH 1 73 TORSDOF 55